# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mn407
_database_code_depnum_ccdc_archive 'CCDC 2192525'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 Fe N O P2'
_chemical_formula_sum            'C36 H31 Fe N O P2'
_chemical_formula_weight         611.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0438(3)
_cell_length_b                   25.9455(6)
_cell_length_c                   9.4329(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2760(10)
_cell_angle_gamma                90
_cell_volume                     2929.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34618
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6711
_reflns_number_gt                6068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+2.3912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40361(2) 0.62940(2) 0.72966(3) 0.01917(7) Uani 1 1 d . . . . .
P1 P 0.33094(4) 0.60343(2) 0.36912(5) 0.01852(10) Uani 1 1 d . . . . .
P2 P 0.11688(4) 0.84582(2) 0.59549(5) 0.01978(10) Uani 1 1 d . . . . .
O1 O 0.21659(12) 0.73872(6) 0.54907(13) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.28010(12) 0.73482(5) 0.78321(15) 0.0192(3) Uani 1 1 d . . . . .
H1 H 0.261155 0.741165 0.871374 0.023 Uiso 1 1 d R U . . .
C1 C 0.37776(15) 0.70571(7) 0.77527(19) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.43359(17) 0.68020(7) 0.8964(2) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.407693 0.677145 0.987608 0.036 Uiso 1 1 calc R U . . .
C3 C 0.53550(17) 0.66009(8) 0.8555(3) 0.0374(5) Uani 1 1 d . . . . .
H3 H 0.590039 0.641471 0.915359 0.045 Uiso 1 1 calc R U . . .
C4 C 0.54156(16) 0.67256(8) 0.7109(3) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.600811 0.663585 0.656893 0.042 Uiso 1 1 calc R U . . .
C5 C 0.44367(15) 0.70094(7) 0.6593(2) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.425934 0.714116 0.565547 0.031 Uiso 1 1 calc R U . . .
C6 C 0.34575(14) 0.58622(6) 0.55699(18) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.25837(15) 0.59539(7) 0.64540(18) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.189487 0.612166 0.616562 0.025 Uiso 1 1 calc R U . . .
C8 C 0.29199(16) 0.57516(7) 0.78358(19) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.249856 0.576200 0.862993 0.029 Uiso 1 1 calc R U . . .
C9 C 0.40036(16) 0.55303(7) 0.7817(2) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.443038 0.536715 0.859686 0.030 Uiso 1 1 calc R U . . .
C10 C 0.43325(15) 0.55967(7) 0.64256(19) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.501693 0.548409 0.611638 0.027 Uiso 1 1 calc R U . . .
C11 C 0.30658(14) 0.53902(7) 0.29011(18) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.26120(16) 0.49912(7) 0.3637(2) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.248614 0.503982 0.460449 0.031 Uiso 1 1 calc R U . . .
C13 C 0.23399(17) 0.45216(8) 0.2974(2) 0.0299(4) Uani 1 1 d . . . . .
H13 H 0.202874 0.425343 0.349144 0.036 Uiso 1 1 calc R U . . .
C14 C 0.25193(17) 0.44438(8) 0.1573(2) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.232879 0.412403 0.111992 0.036 Uiso 1 1 calc R U . . .
C15 C 0.29795(18) 0.48357(8) 0.0832(2) 0.0315(4) Uani 1 1 d . . . . .
H15 H 0.311325 0.478244 -0.013127 0.038 Uiso 1 1 calc R U . . .
C16 C 0.32477(17) 0.53065(7) 0.1484(2) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.355719 0.557346 0.096078 0.033 Uiso 1 1 calc R U . . .
C17 C 0.47508(15) 0.61634(7) 0.33278(18) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.55830(16) 0.57884(8) 0.3355(2) 0.0278(4) Uani 1 1 d . . . . .
H18 H 0.541495 0.544128 0.357083 0.033 Uiso 1 1 calc R U . . .
C19 C 0.66501(18) 0.59174(9) 0.3070(2) 0.0378(5) Uani 1 1 d . . . . .
H19 H 0.720899 0.565834 0.308962 0.045 Uiso 1 1 calc R U . . .
C20 C 0.69101(18) 0.64225(10) 0.2756(3) 0.0419(5) Uani 1 1 d . . . . .
H20 H 0.764705 0.651035 0.257430 0.050 Uiso 1 1 calc R U . . .
C21 C 0.60921(18) 0.67973(9) 0.2710(2) 0.0373(5) Uani 1 1 d . . . . .
H21 H 0.626451 0.714330 0.248722 0.045 Uiso 1 1 calc R U . . .
C22 C 0.50170(16) 0.66683(7) 0.2989(2) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.445682 0.692735 0.294731 0.032 Uiso 1 1 calc R U . . .
C23 C 0.20947(15) 0.75164(7) 0.67323(18) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.12060(15) 0.78829(7) 0.71318(18) 0.0221(4) Uani 1 1 d . . . . .
H24A H 0.137377 0.798925 0.814047 0.027 Uiso 1 1 calc R U . . .
H24B H 0.046920 0.770969 0.702195 0.027 Uiso 1 1 calc R U . . .
C25 C 0.00664(15) 0.82760(7) 0.45299(19) 0.0212(4) Uani 1 1 d . . . . .
C26 C -0.09580(16) 0.80656(8) 0.4789(2) 0.0291(4) Uani 1 1 d . . . . .
H26 H -0.110647 0.800516 0.574396 0.035 Uiso 1 1 calc R U . . .
C27 C -0.17613(17) 0.79436(9) 0.3677(2) 0.0367(5) Uani 1 1 d . . . . .
H27 H -0.245457 0.779934 0.386737 0.044 Uiso 1 1 calc R U . . .
C28 C -0.15484(19) 0.80335(8) 0.2275(2) 0.0372(5) Uani 1 1 d . . . . .
H28 H -0.209501 0.794874 0.150727 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0551(2) 0.82440(8) 0.2007(2) 0.0367(5) Uani 1 1 d . . . . .
H29 H -0.041112 0.830887 0.105175 0.044 Uiso 1 1 calc R U . . .
C30 C 0.02610(17) 0.83637(8) 0.3126(2) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.095343 0.850661 0.292660 0.034 Uiso 1 1 calc R U . . .
C31 C 0.03751(14) 0.89185(7) 0.69308(19) 0.0218(4) Uani 1 1 d . . . . .
C32 C 0.03000(16) 0.89034(8) 0.8391(2) 0.0270(4) Uani 1 1 d . . . . .
H32 H 0.060076 0.861838 0.893716 0.032 Uiso 1 1 calc R U . . .
C33 C -0.02130(17) 0.93031(8) 0.9058(2) 0.0322(4) Uani 1 1 d . . . . .
H33 H -0.026063 0.928757 1.005591 0.039 Uiso 1 1 calc R U . . .
C34 C -0.06515(16) 0.97202(8) 0.8290(2) 0.0324(5) Uani 1 1 d . . . . .
H34 H -0.099016 0.999394 0.875581 0.039 Uiso 1 1 calc R U . . .
C35 C -0.05953(18) 0.97376(8) 0.6842(3) 0.0371(5) Uani 1 1 d . . . . .
H35 H -0.090369 1.002282 0.630339 0.044 Uiso 1 1 calc R U . . .
C36 C -0.00908(18) 0.93409(8) 0.6165(2) 0.0326(4) Uani 1 1 d . . . . .
H36 H -0.006157 0.935664 0.516377 0.039 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
Fe1 C4 2.027(2) . ?
Fe1 C10 2.0345(17) . ?
Fe1 C6 2.0361(17) . ?
Fe1 C3 2.038(2) . ?
Fe1 C7 2.0412(17) . ?
Fe1 C9 2.0425(18) . ?
Fe1 C5 2.0469(19) . ?
Fe1 C8 2.0483(18) . ?
Fe1 C2 2.0536(19) . ?
Fe1 C1 2.0570(17) . ?
P1 C6 1.8174(18) . ?
P1 C17 1.8367(18) . ?
P1 C11 1.8403(18) . ?
P2 C31 1.8384(18) . ?
P2 C25 1.8448(18) . ?
P2 C24 1.8578(18) . ?
O1 C23 1.230(2) . ?
N1 C23 1.341(2) . ?
N1 C1 1.407(2) . ?
N1 H1 0.9012 . ?
C1 C2 1.424(3) . ?
C1 C5 1.426(3) . ?
C2 C3 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.432(2) . ?
C6 C7 1.432(2) . ?
C7 C8 1.422(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.395(2) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.394(2) . ?
C17 C18 1.395(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.510(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.389(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 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
C4 Fe1 C10 105.92(8) . . ?
C4 Fe1 C6 116.50(8) . . ?
C10 Fe1 C6 41.19(7) . . ?
C4 Fe1 C3 40.63(10) . . ?
C10 Fe1 C3 115.00(8) . . ?
C6 Fe1 C3 149.06(8) . . ?
C4 Fe1 C7 151.69(9) . . ?
C10 Fe1 C7 68.84(7) . . ?
C6 Fe1 C7 41.13(7) . . ?
C3 Fe1 C7 167.38(9) . . ?
C4 Fe1 C9 126.46(8) . . ?
C10 Fe1 C9 40.82(7) . . ?
C6 Fe1 C9 69.17(7) . . ?
C3 Fe1 C9 105.86(8) . . ?
C7 Fe1 C9 68.65(7) . . ?
C4 Fe1 C5 41.08(8) . . ?
C10 Fe1 C5 128.12(8) . . ?
C6 Fe1 C5 108.16(8) . . ?
C3 Fe1 C5 68.80(9) . . ?
C7 Fe1 C5 119.21(8) . . ?
C9 Fe1 C5 165.70(8) . . ?
C4 Fe1 C8 165.36(9) . . ?
C10 Fe1 C8 68.80(7) . . ?
C6 Fe1 C8 69.15(7) . . ?
C3 Fe1 C8 127.93(9) . . ?
C7 Fe1 C8 40.70(7) . . ?
C9 Fe1 C8 40.86(8) . . ?
C5 Fe1 C8 152.62(8) . . ?
C4 Fe1 C2 68.60(9) . . ?
C10 Fe1 C2 148.88(7) . . ?
C6 Fe1 C2 169.11(7) . . ?
C3 Fe1 C2 40.76(8) . . ?
C7 Fe1 C2 130.33(8) . . ?
C9 Fe1 C2 116.43(8) . . ?
C5 Fe1 C2 68.81(8) . . ?
C8 Fe1 C2 108.42(8) . . ?
C4 Fe1 C1 68.33(8) . . ?
C10 Fe1 C1 167.84(7) . . ?
C6 Fe1 C1 130.58(7) . . ?
C3 Fe1 C1 68.18(8) . . ?
C7 Fe1 C1 110.78(7) . . ?
C9 Fe1 C1 151.18(8) . . ?
C5 Fe1 C1 40.66(7) . . ?
C8 Fe1 C1 119.40(7) . . ?
C2 Fe1 C1 40.54(7) . . ?
C6 P1 C17 103.46(8) . . ?
C6 P1 C11 99.56(8) . . ?
C17 P1 C11 101.66(8) . . ?
C31 P2 C25 99.16(8) . . ?
C31 P2 C24 101.69(8) . . ?
C25 P2 C24 101.41(8) . . ?
C23 N1 C1 126.66(15) . . ?
C23 N1 H1 116.8 . . ?
C1 N1 H1 116.4 . . ?
N1 C1 C2 122.08(17) . . ?
N1 C1 C5 128.78(17) . . ?
C2 C1 C5 108.78(17) . . ?
N1 C1 Fe1 132.42(12) . . ?
C2 C1 Fe1 69.60(10) . . ?
C5 C1 Fe1 69.29(10) . . ?
C1 C2 C3 107.34(19) . . ?
C1 C2 Fe1 69.86(10) . . ?
C3 C2 Fe1 69.04(11) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C2 108.34(18) . . ?
C4 C3 Fe1 69.27(11) . . ?
C2 C3 Fe1 70.20(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.63(18) . . ?
C3 C4 Fe1 70.10(12) . . ?
C5 C4 Fe1 70.20(11) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.6 . . ?
C1 C5 C4 106.90(18) . . ?
C1 C5 Fe1 70.05(10) . . ?
C4 C5 Fe1 68.72(11) . . ?
C1 C5 H5 126.6 . . ?
C4 C5 H5 126.6 . . ?
Fe1 C5 H5 126.2 . . ?
C10 C6 C7 107.10(15) . . ?
C10 C6 P1 130.96(13) . . ?
C7 C6 P1 121.80(13) . . ?
C10 C6 Fe1 69.34(10) . . ?
C7 C6 Fe1 69.63(10) . . ?
P1 C6 Fe1 129.30(9) . . ?
C8 C7 C6 108.58(16) . . ?
C8 C7 Fe1 69.92(10) . . ?
C6 C7 Fe1 69.24(10) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 107.80(16) . . ?
C7 C8 Fe1 69.38(10) . . ?
C9 C8 Fe1 69.36(11) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 108.08(16) . . ?
C10 C9 Fe1 69.29(10) . . ?
C8 C9 Fe1 69.79(10) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C6 108.44(16) . . ?
C9 C10 Fe1 69.89(10) . . ?
C6 C10 Fe1 69.46(10) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C16 118.27(17) . . ?
C12 C11 P1 121.85(14) . . ?
C16 C11 P1 119.65(14) . . ?
C11 C12 C13 120.90(18) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.34(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.40(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.57(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.51(18) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.47(17) . . ?
C22 C17 P1 117.38(14) . . ?
C18 C17 P1 124.14(14) . . ?
C19 C18 C17 120.58(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.67(19) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.79(18) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O1 C23 N1 122.94(16) . . ?
O1 C23 C24 122.29(16) . . ?
N1 C23 C24 114.77(15) . . ?
C23 C24 P2 109.17(12) . . ?
C23 C24 H24A 109.8 . . ?
P2 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
P2 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C30 C25 C26 118.44(18) . . ?
C30 C25 P2 118.02(14) . . ?
C26 C25 P2 123.52(14) . . ?
C27 C26 C25 120.97(19) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.90(19) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 117.94(17) . . ?
C32 C31 P2 124.83(14) . . ?
C36 C31 P2 116.91(14) . . ?
C31 C32 C33 120.44(19) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.81(19) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.40(19) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.09(19) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.052


####################################################################### 
# 
# 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_mn406
_database_code_depnum_ccdc_archive 'CCDC 2192527'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H37 B2 Fe N O P2, C3 H6 O'
_chemical_formula_sum            'C39 H43 B2 Fe N O2 P2'
_chemical_formula_weight         697.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7618(3)
_cell_length_b                   13.7584(6)
_cell_length_c                   15.5032(6)
_cell_angle_alpha                74.4490(10)
_cell_angle_beta                 80.3150(10)
_cell_angle_gamma                80.8690(10)
_cell_volume                     1762.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36825
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8068
_reflns_number_gt                7737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+1.2420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8068
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.04732(2) 0.35055(2) 0.73356(2) 0.01546(5) Uani 1 1 d . . . . .
P1 P -0.28593(4) 0.29701(3) 0.88125(2) 0.01713(8) Uani 1 1 d . . . . .
P2 P 0.65270(4) 0.22212(3) 0.52031(2) 0.01773(8) Uani 1 1 d . . . . .
O1 O 0.36481(12) 0.40697(9) 0.47792(7) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.36764(13) 0.40146(9) 0.62550(8) 0.0176(2) Uani 1 1 d . . . . .
H1N H 0.425389 0.384103 0.670996 0.021 Uiso 1 1 d R U . . .
B1 B -0.4344(2) 0.33726(15) 0.79760(11) 0.0268(4) Uani 1 1 d . . . . .
H1B H -0.395566 0.398654 0.745041 0.032 Uiso 1 1 d R U . . .
H2B H -0.439866 0.270153 0.770041 0.032 Uiso 1 1 d R U . . .
H3B H -0.544266 0.360754 0.833541 0.032 Uiso 1 1 d R U . . .
B2 B 0.5571(2) 0.12286(14) 0.61525(13) 0.0302(4) Uani 1 1 d . . . . .
H4B H 0.587468 0.047538 0.599446 0.036 Uiso 1 1 d R U . . .
H5B H 0.428168 0.152138 0.616746 0.036 Uiso 1 1 d R U . . .
H6B H 0.605268 0.125338 0.677246 0.036 Uiso 1 1 d R U . . .
C1 C 0.20928(16) 0.43601(10) 0.64791(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.15229(17) 0.47607(10) 0.72473(10) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.212630 0.484036 0.767334 0.025 Uiso 1 1 calc R U . . .
C3 C -0.01199(18) 0.50191(11) 0.72567(10) 0.0248(3) Uani 1 1 d . . . . .
H3 H -0.080547 0.530634 0.769134 0.030 Uiso 1 1 calc R U . . .
C4 C -0.05576(17) 0.47743(11) 0.65064(10) 0.0249(3) Uani 1 1 d . . . . .
H4 H -0.158489 0.487081 0.635215 0.030 Uiso 1 1 calc R U . . .
C5 C 0.08112(16) 0.43585(11) 0.60239(9) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.085890 0.412373 0.549578 0.025 Uiso 1 1 calc R U . . .
C6 C -0.09437(15) 0.26120(10) 0.82996(9) 0.0168(3) Uani 1 1 d . . . . .
C7 C -0.06321(17) 0.22541(10) 0.74910(10) 0.0210(3) Uani 1 1 d . . . . .
H7 H -0.138735 0.219223 0.714123 0.025 Uiso 1 1 calc R U . . .
C8 C 0.10089(18) 0.20088(11) 0.73072(10) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.153941 0.175339 0.681162 0.030 Uiso 1 1 calc R U . . .
C9 C 0.17197(17) 0.22093(11) 0.79873(10) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.280677 0.211187 0.802479 0.029 Uiso 1 1 calc R U . . .
C10 C 0.05290(16) 0.25811(10) 0.86046(9) 0.0198(3) Uani 1 1 d . . . . .
H10 H 0.067980 0.277458 0.912535 0.024 Uiso 1 1 calc R U . . .
C11 C -0.33424(16) 0.18646(11) 0.97094(9) 0.0192(3) Uani 1 1 d . . . . .
C12 C -0.21950(18) 0.11443(12) 1.01111(10) 0.0260(3) Uani 1 1 d . . . . .
H12 H -0.112473 0.122650 0.991906 0.031 Uiso 1 1 calc R U . . .
C13 C -0.2616(2) 0.03049(13) 1.07933(11) 0.0321(4) Uani 1 1 d . . . . .
H13 H -0.183114 -0.018475 1.106486 0.039 Uiso 1 1 calc R U . . .
C14 C -0.4172(2) 0.01797(12) 1.10780(11) 0.0320(4) Uani 1 1 d . . . . .
H14 H -0.445410 -0.039175 1.154695 0.038 Uiso 1 1 calc R U . . .
C15 C -0.5313(2) 0.08864(13) 1.06796(12) 0.0329(4) Uani 1 1 d . . . . .
H15 H -0.638034 0.079627 1.087228 0.039 Uiso 1 1 calc R U . . .
C16 C -0.49114(17) 0.17295(12) 0.99982(11) 0.0253(3) Uani 1 1 d . . . . .
H16 H -0.570386 0.221407 0.972871 0.030 Uiso 1 1 calc R U . . .
C17 C -0.27016(16) 0.39535(11) 0.93597(9) 0.0202(3) Uani 1 1 d . . . . .
C18 C -0.19199(18) 0.37502(12) 1.01098(10) 0.0252(3) Uani 1 1 d . . . . .
H18 H -0.151046 0.307325 1.037356 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1738(2) 0.45389(14) 1.04737(12) 0.0328(4) Uani 1 1 d . . . . .
H19 H -0.119009 0.440162 1.098075 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2354(2) 0.55236(14) 1.00982(13) 0.0373(4) Uani 1 1 d . . . . .
H20 H -0.222153 0.606128 1.034591 0.045 Uiso 1 1 calc R U . . .
C21 C -0.3156(2) 0.57260(13) 0.93673(13) 0.0369(4) Uani 1 1 d . . . . .
H21 H -0.359019 0.640150 0.911786 0.044 Uiso 1 1 calc R U . . .
C22 C -0.33355(18) 0.49454(12) 0.89920(11) 0.0283(3) Uani 1 1 d . . . . .
H22 H -0.388829 0.508778 0.848644 0.034 Uiso 1 1 calc R U . . .
C23 C 0.43443(16) 0.38815(10) 0.54328(9) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.60778(16) 0.35021(10) 0.53789(9) 0.0185(3) Uani 1 1 d . . . . .
H24A H 0.645043 0.350787 0.594578 0.022 Uiso 1 1 calc R U . . .
H24B H 0.664928 0.397411 0.487635 0.022 Uiso 1 1 calc R U . . .
C25 C 0.86403(17) 0.19990(11) 0.51171(9) 0.0200(3) Uani 1 1 d . . . . .
C26 C 0.95844(18) 0.27258(12) 0.45970(11) 0.0265(3) Uani 1 1 d . . . . .
H26 H 0.912345 0.337393 0.429534 0.032 Uiso 1 1 calc R U . . .
C27 C 1.12018(19) 0.25059(14) 0.45175(12) 0.0325(4) Uani 1 1 d . . . . .
H27 H 1.184374 0.300602 0.416957 0.039 Uiso 1 1 calc R U . . .
C28 C 1.1869(2) 0.15580(15) 0.49464(12) 0.0361(4) Uani 1 1 d . . . . .
H28 H 1.297209 0.140280 0.488426 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0943(2) 0.08383(15) 0.54631(13) 0.0391(4) Uani 1 1 d . . . . .
H29 H 1.141060 0.019026 0.576046 0.047 Uiso 1 1 calc R U . . .
C30 C 0.9327(2) 0.10527(12) 0.55533(11) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.869316 0.055303 0.591243 0.035 Uiso 1 1 calc R U . . .
C31 C 0.61613(15) 0.22825(11) 0.40671(9) 0.0180(3) Uani 1 1 d . . . . .
C32 C 0.61618(18) 0.31720(12) 0.33753(10) 0.0245(3) Uani 1 1 d . . . . .
H32 H 0.623613 0.379913 0.350358 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6054(2) 0.31430(13) 0.24982(10) 0.0306(3) Uani 1 1 d . . . . .
H33 H 0.606184 0.374998 0.202799 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5934(2) 0.22324(14) 0.23073(11) 0.0342(4) Uani 1 1 d . . . . .
H34 H 0.588193 0.221328 0.170505 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5891(2) 0.13512(13) 0.29933(11) 0.0322(4) Uani 1 1 d . . . . .
H35 H 0.578366 0.073017 0.286414 0.039 Uiso 1 1 calc R U . . .
C36 C 0.60034(17) 0.13727(11) 0.38737(10) 0.0232(3) Uani 1 1 d . . . . .
H36 H 0.597263 0.076606 0.434359 0.028 Uiso 1 1 calc R U . . .
O1S O 0.08896(18) 0.20021(11) 1.09409(10) 0.0514(4) Uani 1 1 d . . . . .
C1S C 0.0724(2) 0.15263(14) 1.17193(12) 0.0345(4) Uani 1 1 d . . . . .
C2S C 0.0734(3) 0.04007(16) 1.19626(14) 0.0473(5) Uani 1 1 d . . . . .
H2S1 H 0.088634 0.015991 1.141027 0.071 Uiso 1 1 calc R U . . .
H2S2 H -0.026297 0.022203 1.231772 0.071 Uiso 1 1 calc R U . . .
H2S3 H 0.158507 0.008052 1.231967 0.071 Uiso 1 1 calc R U . . .
C3S C 0.0492(4) 0.2018(2) 1.2485(2) 0.0746(8) Uani 1 1 d . . . . .
H3S1 H 0.048516 0.275481 1.224883 0.112 Uiso 1 1 calc R U . . .
H3S2 H 0.134261 0.175207 1.285350 0.112 Uiso 1 1 calc R U . . .
H3S3 H -0.050527 0.187261 1.285728 0.112 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
Fe1 C6 2.0399(13) . ?
Fe1 C10 2.0399(14) . ?
Fe1 C3 2.0403(14) . ?
Fe1 C9 2.0448(14) . ?
Fe1 C2 2.0450(14) . ?
Fe1 C7 2.0465(14) . ?
Fe1 C8 2.0488(14) . ?
Fe1 C4 2.0500(14) . ?
Fe1 C1 2.0537(13) . ?
Fe1 C5 2.0563(14) . ?
P1 C6 1.7862(14) . ?
P1 C17 1.8120(15) . ?
P1 C11 1.8161(14) . ?
P1 B1 1.9064(16) . ?
P2 C25 1.8162(15) . ?
P2 C31 1.8202(14) . ?
P2 C24 1.8266(14) . ?
P2 B2 1.8984(18) . ?
O1 C23 1.2178(17) . ?
N1 C23 1.3569(17) . ?
N1 C1 1.4103(17) . ?
N1 H1N 0.8955 . ?
B1 H1B 1.0593 . ?
B1 H2B 1.1268 . ?
B1 H3B 1.0766 . ?
B2 H4B 1.1097 . ?
B2 H5B 1.1361 . ?
B2 H6B 1.1232 . ?
C1 C5 1.4237(19) . ?
C1 C2 1.4269(19) . ?
C2 C3 1.425(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4360(19) . ?
C6 C10 1.4378(19) . ?
C7 C8 1.422(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C22 1.395(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.5216(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.389(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 C36 1.395(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1S C1S 1.206(2) . ?
C1S C3S 1.489(3) . ?
C1S C2S 1.491(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 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
C6 Fe1 C10 41.27(5) . . ?
C6 Fe1 C3 113.16(6) . . ?
C10 Fe1 C3 116.03(6) . . ?
C6 Fe1 C9 68.91(5) . . ?
C10 Fe1 C9 40.76(6) . . ?
C3 Fe1 C9 144.23(7) . . ?
C6 Fe1 C2 135.83(5) . . ?
C10 Fe1 C2 108.62(6) . . ?
C3 Fe1 C2 40.84(6) . . ?
C9 Fe1 C2 111.17(6) . . ?
C6 Fe1 C7 41.15(5) . . ?
C10 Fe1 C7 69.10(6) . . ?
C3 Fe1 C7 137.93(6) . . ?
C9 Fe1 C7 68.56(6) . . ?
C2 Fe1 C7 176.97(6) . . ?
C6 Fe1 C8 68.77(6) . . ?
C10 Fe1 C8 68.55(6) . . ?
C3 Fe1 C8 175.06(7) . . ?
C9 Fe1 C8 40.50(6) . . ?
C2 Fe1 C8 140.93(6) . . ?
C7 Fe1 C8 40.64(6) . . ?
C6 Fe1 C4 117.78(6) . . ?
C10 Fe1 C4 148.04(6) . . ?
C3 Fe1 C4 40.60(6) . . ?
C9 Fe1 C4 171.21(6) . . ?
C2 Fe1 C4 68.59(6) . . ?
C7 Fe1 C4 112.17(6) . . ?
C8 Fe1 C4 134.48(7) . . ?
C6 Fe1 C1 172.90(5) . . ?
C10 Fe1 C1 131.64(6) . . ?
C3 Fe1 C1 68.25(5) . . ?
C9 Fe1 C1 105.69(6) . . ?
C2 Fe1 C1 40.75(5) . . ?
C7 Fe1 C1 142.27(5) . . ?
C8 Fe1 C1 110.43(6) . . ?
C4 Fe1 C1 68.09(6) . . ?
C6 Fe1 C5 146.53(6) . . ?
C10 Fe1 C5 170.38(6) . . ?
C3 Fe1 C5 68.50(6) . . ?
C9 Fe1 C5 130.63(6) . . ?
C2 Fe1 C5 68.75(6) . . ?
C7 Fe1 C5 113.84(6) . . ?
C8 Fe1 C5 107.28(6) . . ?
C4 Fe1 C5 40.66(6) . . ?
C1 Fe1 C5 40.53(5) . . ?
C6 P1 C17 106.87(6) . . ?
C6 P1 C11 105.17(6) . . ?
C17 P1 C11 106.43(6) . . ?
C6 P1 B1 112.71(7) . . ?
C17 P1 B1 113.15(8) . . ?
C11 P1 B1 111.96(7) . . ?
C25 P2 C31 103.00(6) . . ?
C25 P2 C24 103.22(6) . . ?
C31 P2 C24 107.94(6) . . ?
C25 P2 B2 111.88(8) . . ?
C31 P2 B2 116.35(8) . . ?
C24 P2 B2 113.19(8) . . ?
C23 N1 C1 125.28(12) . . ?
C23 N1 H1N 118.9 . . ?
C1 N1 H1N 115.7 . . ?
P1 B1 H1B 108.1 . . ?
P1 B1 H2B 107.7 . . ?
H1B B1 H2B 110.5 . . ?
P1 B1 H3B 107.5 . . ?
H1B B1 H3B 110.6 . . ?
H2B B1 H3B 112.4 . . ?
P2 B2 H4B 109.2 . . ?
P2 B2 H5B 103.1 . . ?
H4B B2 H5B 113.7 . . ?
P2 B2 H6B 104.9 . . ?
H4B B2 H6B 112.2 . . ?
H5B B2 H6B 112.9 . . ?
N1 C1 C5 128.02(12) . . ?
N1 C1 C2 123.32(13) . . ?
C5 C1 C2 108.65(12) . . ?
N1 C1 Fe1 125.70(9) . . ?
C5 C1 Fe1 69.83(8) . . ?
C2 C1 Fe1 69.30(8) . . ?
C3 C2 C1 107.27(13) . . ?
C3 C2 Fe1 69.40(8) . . ?
C1 C2 Fe1 69.95(8) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 125.9 . . ?
C4 C3 C2 108.42(13) . . ?
C4 C3 Fe1 70.07(8) . . ?
C2 C3 Fe1 69.76(8) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.22(13) . . ?
C3 C4 Fe1 69.33(8) . . ?
C5 C4 Fe1 69.91(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 107.43(13) . . ?
C1 C5 Fe1 69.63(8) . . ?
C4 C5 Fe1 69.44(8) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 107.49(12) . . ?
C7 C6 P1 123.76(10) . . ?
C10 C6 P1 128.71(10) . . ?
C7 C6 Fe1 69.68(8) . . ?
C10 C6 Fe1 69.37(8) . . ?
P1 C6 Fe1 128.02(7) . . ?
C8 C7 C6 107.79(13) . . ?
C8 C7 Fe1 69.77(8) . . ?
C6 C7 Fe1 69.18(8) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.53(13) . . ?
C9 C8 Fe1 69.60(8) . . ?
C7 C8 Fe1 69.60(8) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 108.39(13) . . ?
C8 C9 Fe1 69.90(8) . . ?
C10 C9 Fe1 69.44(8) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.80(13) . . ?
C9 C10 Fe1 69.81(8) . . ?
C6 C10 Fe1 69.36(8) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C16 119.19(13) . . ?
C12 C11 P1 121.93(11) . . ?
C16 C11 P1 118.88(11) . . ?
C13 C12 C11 120.06(15) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.36(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.87(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.48(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.04(15) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.62(14) . . ?
C18 C17 P1 121.78(11) . . ?
C22 C17 P1 118.55(12) . . ?
C17 C18 C19 119.94(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.10(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.20(16) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.28(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.84(16) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
O1 C23 N1 123.89(13) . . ?
O1 C23 C24 121.87(12) . . ?
N1 C23 C24 114.21(12) . . ?
C23 C24 P2 112.99(9) . . ?
C23 C24 H24A 109.0 . . ?
P2 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
P2 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 119.40(14) . . ?
C30 C25 P2 118.34(12) . . ?
C26 C25 P2 122.19(11) . . ?
C25 C26 C27 120.24(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.78(16) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.23(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.47(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.87(16) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 119.26(13) . . ?
C32 C31 P2 123.08(11) . . ?
C36 C31 P2 117.43(11) . . ?
C33 C32 C31 120.14(14) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.25(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.01(15) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.11(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.18(14) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O1S C1S C3S 122.5(2) . . ?
O1S C1S C2S 121.06(18) . . ?
C3S C1S C2S 116.41(19) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.046


####################################################################### 
# 
# 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_mn421
_database_code_depnum_ccdc_archive 'CCDC 2192529'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Cl Fe N O P2 Pd'
_chemical_formula_sum            'C36 H30 Cl Fe N O P2 Pd'
_chemical_formula_weight         752.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3016(6)
_cell_length_b                   12.1891(7)
_cell_length_c                   12.2831(6)
_cell_angle_alpha                72.953(2)
_cell_angle_beta                 88.173(2)
_cell_angle_gamma                72.517(2)
_cell_volume                     1540.07(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.277
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            24893
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7002
_reflns_number_gt                6779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2019)'
_computing_publication_material  'PLATON (Spek, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+1.1684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7002
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27792(2) 0.23787(2) 0.27487(2) 0.01219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.06398(3) 0.29511(3) 0.27045(3) 0.01747(8) Uani 1 1 d . . . . .
Fe1 Fe 0.56078(2) 0.38948(2) 0.24863(2) 0.01598(6) Uani 1 1 d . . . . .
P1 P 0.26510(4) 0.42417(3) 0.30662(3) 0.01332(8) Uani 1 1 d . . . . .
P2 P 0.29065(4) 0.04785(3) 0.27772(3) 0.01275(8) Uani 1 1 d . . . . .
O1 O 0.63426(11) -0.00329(10) 0.36215(10) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.46789(12) 0.16469(11) 0.28032(11) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.54688(14) 0.23261(13) 0.22750(13) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.67269(14) 0.21849(14) 0.26069(14) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.719524 0.161432 0.327073 0.021 Uiso 1 1 calc R U . . .
C3 C 0.71506(15) 0.30464(14) 0.17705(15) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.795181 0.314663 0.177779 0.025 Uiso 1 1 calc R U . . .
C4 C 0.61703(16) 0.37298(14) 0.09237(14) 0.0213(3) Uani 1 1 d . . . . .
H4 H 0.620035 0.436722 0.026675 0.026 Uiso 1 1 calc R U . . .
C5 C 0.51307(15) 0.32916(14) 0.12322(13) 0.0173(3) Uani 1 1 d . . . . .
H5 H 0.434795 0.359004 0.081619 0.021 Uiso 1 1 calc R U . . .
C6 C 0.40364(14) 0.46537(14) 0.31764(14) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.50136(16) 0.39994(17) 0.40509(15) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.500135 0.334064 0.469358 0.028 Uiso 1 1 calc R U . . .
C8 C 0.60031(17) 0.45079(19) 0.37889(18) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.676829 0.424618 0.422700 0.037 Uiso 1 1 calc R U . . .
C9 C 0.56571(17) 0.54707(17) 0.27644(19) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.614942 0.596661 0.240060 0.037 Uiso 1 1 calc R U . . .
C10 C 0.44472(16) 0.55706(14) 0.23713(17) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.399252 0.613881 0.169969 0.029 Uiso 1 1 calc R U . . .
C11 C 0.21132(14) 0.40927(14) 0.45049(13) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.14689(15) 0.50549(14) 0.49051(14) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.121966 0.585093 0.439676 0.023 Uiso 1 1 calc R U . . .
C13 C 0.11907(15) 0.48543(16) 0.60419(15) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.075395 0.551533 0.630627 0.027 Uiso 1 1 calc R U . . .
C14 C 0.15438(16) 0.36993(16) 0.67946(14) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.135303 0.356878 0.757221 0.027 Uiso 1 1 calc R U . . .
C15 C 0.21776(17) 0.27344(16) 0.64066(14) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.241567 0.193966 0.691761 0.028 Uiso 1 1 calc R U . . .
C16 C 0.24642(16) 0.29300(14) 0.52709(14) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.290373 0.226606 0.501177 0.024 Uiso 1 1 calc R U . . .
C17 C 0.16432(14) 0.55996(13) 0.20589(13) 0.0161(3) Uani 1 1 d . . . . .
C18 C 0.14258(15) 0.67427(14) 0.21998(14) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.181462 0.682362 0.283394 0.024 Uiso 1 1 calc R U . . .
C19 C 0.06460(17) 0.77586(15) 0.14194(15) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.049102 0.852768 0.152996 0.030 Uiso 1 1 calc R U . . .
C20 C 0.00937(17) 0.76514(17) 0.04794(16) 0.0279(4) Uani 1 1 d . . . . .
H20 H -0.045196 0.834394 -0.004596 0.033 Uiso 1 1 calc R U . . .
C21 C 0.03397(18) 0.65310(17) 0.03079(15) 0.0275(4) Uani 1 1 d . . . . .
H21 H -0.001729 0.646091 -0.034881 0.033 Uiso 1 1 calc R U . . .
C22 C 0.11087(16) 0.55076(15) 0.10955(14) 0.0212(3) Uani 1 1 d . . . . .
H22 H 0.126971 0.474238 0.097480 0.025 Uiso 1 1 calc R U . . .
C23 C 0.52229(14) 0.04644(13) 0.33661(12) 0.0147(3) Uani 1 1 d . . . . .
C24 C 0.43358(15) -0.02964(13) 0.36783(13) 0.0165(3) Uani 1 1 d . . . . .
H24A H 0.414976 -0.042021 0.449064 0.020 Uiso 1 1 calc R U . . .
H24B H 0.472699 -0.109519 0.356452 0.020 Uiso 1 1 calc R U . . .
C25 C 0.17539(14) -0.02368(13) 0.34047(13) 0.0156(3) Uani 1 1 d . . . . .
C26 C 0.05628(15) 0.01785(14) 0.28706(14) 0.0192(3) Uani 1 1 d . . . . .
H26 H 0.036836 0.081989 0.217768 0.023 Uiso 1 1 calc R U . . .
C27 C -0.03401(16) -0.03504(15) 0.33566(15) 0.0230(3) Uani 1 1 d . . . . .
H27 H -0.114532 -0.007789 0.298542 0.028 Uiso 1 1 calc R U . . .
C28 C -0.00692(17) -0.12716(16) 0.43785(15) 0.0245(3) Uani 1 1 d . . . . .
H28 H -0.069290 -0.161716 0.471461 0.029 Uiso 1 1 calc R U . . .
C29 C 0.11124(17) -0.16877(16) 0.49090(15) 0.0250(3) Uani 1 1 d . . . . .
H29 H 0.129856 -0.232167 0.560742 0.030 Uiso 1 1 calc R U . . .
C30 C 0.20288(16) -0.11801(15) 0.44223(14) 0.0211(3) Uani 1 1 d . . . . .
H30 H 0.284104 -0.147612 0.478325 0.025 Uiso 1 1 calc R U . . .
C31 C 0.31303(14) 0.02240(13) 0.13943(12) 0.0151(3) Uani 1 1 d . . . . .
C32 C 0.30436(17) -0.08341(15) 0.12245(14) 0.0227(3) Uani 1 1 d . . . . .
H32 H 0.291518 -0.145525 0.185006 0.027 Uiso 1 1 calc R U . . .
C33 C 0.31451(19) -0.09784(17) 0.01410(16) 0.0284(4) Uani 1 1 d . . . . .
H33 H 0.307889 -0.169603 0.002657 0.034 Uiso 1 1 calc R U . . .
C34 C 0.33426(17) -0.00796(17) -0.07736(14) 0.0249(3) Uani 1 1 d . . . . .
H34 H 0.340383 -0.017832 -0.151442 0.030 Uiso 1 1 calc R U . . .
C35 C 0.34504(17) 0.09614(16) -0.06065(14) 0.0237(3) Uani 1 1 d . . . . .
H35 H 0.360095 0.157068 -0.123095 0.028 Uiso 1 1 calc R U . . .
C36 C 0.33390(16) 0.11187(14) 0.04745(13) 0.0194(3) Uani 1 1 d . . . . .
H36 H 0.340560 0.183818 0.058415 0.023 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 2.0575(13) . ?
Pd1 P2 2.2669(4) . ?
Pd1 Cl1 2.3039(4) . ?
Pd1 P1 2.3765(4) . ?
Fe1 C6 2.0261(15) . ?
Fe1 C10 2.0361(16) . ?
Fe1 C5 2.0394(15) . ?
Fe1 C7 2.0422(17) . ?
Fe1 C4 2.0494(16) . ?
Fe1 C2 2.0524(15) . ?
Fe1 C1 2.0547(15) . ?
Fe1 C3 2.0578(16) . ?
Fe1 C9 2.0640(17) . ?
Fe1 C8 2.0652(18) . ?
P1 C6 1.8022(16) . ?
P1 C17 1.8232(15) . ?
P1 C11 1.8261(16) . ?
P2 C25 1.8099(16) . ?
P2 C31 1.8111(15) . ?
P2 C24 1.8196(16) . ?
O1 C23 1.2329(19) . ?
N1 C23 1.3579(19) . ?
N1 C1 1.4127(19) . ?
C1 C5 1.431(2) . ?
C1 C2 1.437(2) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(2) . ?
C6 C10 1.441(2) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.394(2) . ?
C17 C18 1.402(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.529(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.396(2) . ?
C25 C26 1.397(2) . ?
C26 C27 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 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
N1 Pd1 P2 80.21(4) . . ?
N1 Pd1 Cl1 172.53(4) . . ?
P2 Pd1 Cl1 92.331(14) . . ?
N1 Pd1 P1 99.87(4) . . ?
P2 Pd1 P1 170.130(14) . . ?
Cl1 Pd1 P1 87.408(13) . . ?
C6 Fe1 C10 41.56(7) . . ?
C6 Fe1 C5 108.54(6) . . ?
C10 Fe1 C5 110.34(7) . . ?
C6 Fe1 C7 41.25(7) . . ?
C10 Fe1 C7 69.21(7) . . ?
C5 Fe1 C7 136.80(7) . . ?
C6 Fe1 C4 138.35(7) . . ?
C10 Fe1 C4 112.07(7) . . ?
C5 Fe1 C4 40.88(6) . . ?
C7 Fe1 C4 177.48(7) . . ?
C6 Fe1 C2 136.92(6) . . ?
C10 Fe1 C2 178.08(7) . . ?
C5 Fe1 C2 68.63(6) . . ?
C7 Fe1 C2 110.33(7) . . ?
C4 Fe1 C2 68.32(6) . . ?
C6 Fe1 C1 107.74(6) . . ?
C10 Fe1 C1 137.22(7) . . ?
C5 Fe1 C1 40.93(6) . . ?
C7 Fe1 C1 108.75(7) . . ?
C4 Fe1 C1 68.80(6) . . ?
C2 Fe1 C1 40.97(6) . . ?
C6 Fe1 C3 176.33(6) . . ?
C10 Fe1 C3 140.92(7) . . ?
C5 Fe1 C3 68.43(7) . . ?
C7 Fe1 C3 139.74(7) . . ?
C4 Fe1 C3 40.43(7) . . ?
C2 Fe1 C3 40.52(6) . . ?
C1 Fe1 C3 68.64(6) . . ?
C6 Fe1 C9 68.83(7) . . ?
C10 Fe1 C9 40.61(7) . . ?
C5 Fe1 C9 140.36(8) . . ?
C7 Fe1 C9 68.13(8) . . ?
C4 Fe1 C9 114.30(7) . . ?
C2 Fe1 C9 141.14(7) . . ?
C1 Fe1 C9 176.44(7) . . ?
C3 Fe1 C9 114.81(7) . . ?
C6 Fe1 C8 68.69(7) . . ?
C10 Fe1 C8 68.33(8) . . ?
C5 Fe1 C8 177.07(7) . . ?
C7 Fe1 C8 40.43(7) . . ?
C4 Fe1 C8 141.91(7) . . ?
C2 Fe1 C8 112.61(7) . . ?
C1 Fe1 C8 138.37(7) . . ?
C3 Fe1 C8 114.30(7) . . ?
C9 Fe1 C8 40.09(9) . . ?
C6 P1 C17 102.23(7) . . ?
C6 P1 C11 101.25(7) . . ?
C17 P1 C11 110.24(7) . . ?
C6 P1 Pd1 120.58(5) . . ?
C17 P1 Pd1 116.73(5) . . ?
C11 P1 Pd1 104.66(5) . . ?
C25 P2 C31 105.43(7) . . ?
C25 P2 C24 107.38(7) . . ?
C31 P2 C24 109.68(7) . . ?
C25 P2 Pd1 122.38(5) . . ?
C31 P2 Pd1 113.68(5) . . ?
C24 P2 Pd1 97.52(5) . . ?
C23 N1 C1 117.23(12) . . ?
C23 N1 Pd1 120.01(10) . . ?
C1 N1 Pd1 122.77(10) . . ?
N1 C1 C5 123.68(14) . . ?
N1 C1 C2 129.21(14) . . ?
C5 C1 C2 107.06(14) . . ?
N1 C1 Fe1 128.58(10) . . ?
C5 C1 Fe1 68.96(8) . . ?
C2 C1 Fe1 69.43(8) . . ?
C3 C2 C1 108.29(14) . . ?
C3 C2 Fe1 69.94(9) . . ?
C1 C2 Fe1 69.60(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.24(14) . . ?
C4 C3 Fe1 69.46(9) . . ?
C2 C3 Fe1 69.54(9) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 108.03(14) . . ?
C3 C4 Fe1 70.10(9) . . ?
C5 C4 Fe1 69.18(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.37(14) . . ?
C4 C5 Fe1 69.93(9) . . ?
C1 C5 Fe1 70.11(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C10 107.38(14) . . ?
C7 C6 P1 124.17(13) . . ?
C10 C6 P1 128.07(13) . . ?
C7 C6 Fe1 69.98(9) . . ?
C10 C6 Fe1 69.59(9) . . ?
P1 C6 Fe1 120.22(8) . . ?
C8 C7 C6 108.04(16) . . ?
C8 C7 Fe1 70.66(10) . . ?
C6 C7 Fe1 68.77(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.47(16) . . ?
C9 C8 Fe1 69.91(10) . . ?
C7 C8 Fe1 68.91(10) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 127.0 . . ?
C8 C9 C10 108.48(16) . . ?
C8 C9 Fe1 70.00(10) . . ?
C10 C9 Fe1 68.64(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 127.2 . . ?
C9 C10 C6 107.62(16) . . ?
C9 C10 Fe1 70.75(10) . . ?
C6 C10 Fe1 68.85(9) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C16 118.61(14) . . ?
C12 C11 P1 124.79(12) . . ?
C16 C11 P1 116.41(11) . . ?
C13 C12 C11 120.34(15) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.62(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.63(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.02(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.77(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 118.77(14) . . ?
C22 C17 P1 119.16(12) . . ?
C18 C17 P1 122.02(12) . . ?
C19 C18 C17 120.54(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.10(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.86(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.23(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.43(16) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O1 C23 N1 126.14(14) . . ?
O1 C23 C24 118.66(13) . . ?
N1 C23 C24 115.19(13) . . ?
C23 C24 P2 109.04(10) . . ?
C23 C24 H24A 109.9 . . ?
P2 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
P2 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C30 C25 C26 119.55(15) . . ?
C30 C25 P2 121.14(12) . . ?
C26 C25 P2 119.30(12) . . ?
C27 C26 C25 119.85(15) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.37(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.90(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.27(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.03(16) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 119.43(14) . . ?
C36 C31 P2 119.45(11) . . ?
C32 C31 P2 121.07(12) . . ?
C33 C32 C31 120.03(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.27(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.94(15) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.20(16) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.13(15) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_mn399
_database_code_depnum_ccdc_archive 'CCDC 2192526'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 Fe N P2'
_chemical_formula_sum            'C36 H33 Fe N P2'
_chemical_formula_weight         597.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   16.6110(8)
_cell_length_b                   6.0131(2)
_cell_length_c                   29.4131(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.128(2)
_cell_angle_gamma                90
_cell_volume                     2921.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            84577
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6704
_reflns_number_gt                6444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+4.5755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6704
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59561(2) 0.94688(5) 0.65302(2) 0.01808(9) Uani 1 1 d . . . . .
P1 P 0.75817(3) 1.15503(11) 0.60380(2) 0.02489(13) Uani 1 1 d . . . . .
P2 P 0.29186(4) 0.40648(11) 0.64641(2) 0.02686(14) Uani 1 1 d . . . . .
N1 N 0.42625(11) 0.9341(3) 0.69602(6) 0.0221(4) Uani 1 1 d . . . . .
H1N H 0.394951 1.040663 0.681020 0.027 Uiso 1 1 d R U . . .
C1 C 0.50892(13) 0.9819(4) 0.70010(7) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.54310(13) 1.1903(4) 0.68995(7) 0.0232(4) Uani 1 1 d . . . . .
H2 H 0.514125 1.315693 0.677198 0.028 Uiso 1 1 calc R U . . .
C3 C 0.62821(14) 1.1788(4) 0.70217(7) 0.0256(5) Uani 1 1 d . . . . .
H3 H 0.665701 1.296492 0.699879 0.031 Uiso 1 1 calc R U . . .
C4 C 0.64736(13) 0.9608(4) 0.71837(7) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.699936 0.906838 0.728591 0.031 Uiso 1 1 calc R U . . .
C5 C 0.57361(13) 0.8366(4) 0.71662(7) 0.0225(4) Uani 1 1 d . . . . .
H5 H 0.568574 0.685004 0.724938 0.027 Uiso 1 1 calc R U . . .
C6 C 0.67230(12) 0.9688(4) 0.60342(7) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.66745(13) 0.7440(4) 0.61899(7) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.711532 0.657239 0.632399 0.028 Uiso 1 1 calc R U . . .
C8 C 0.58562(13) 0.6727(4) 0.61100(7) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.565636 0.530347 0.618192 0.028 Uiso 1 1 calc R U . . .
C9 C 0.53883(13) 0.8509(4) 0.59041(7) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.482211 0.848413 0.581339 0.028 Uiso 1 1 calc R U . . .
C10 C 0.59162(13) 1.0335(4) 0.58577(7) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.576213 1.174515 0.573138 0.026 Uiso 1 1 calc R U . . .
C11 C 0.80943(13) 1.0474(4) 0.55590(7) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.86154(14) 1.1936(5) 0.53668(8) 0.0310(5) Uani 1 1 d . . . . .
H12 H 0.870740 1.337621 0.549479 0.037 Uiso 1 1 calc R U . . .
C13 C 0.90013(15) 1.1310(5) 0.49904(9) 0.0392(6) Uani 1 1 d . . . . .
H13 H 0.936360 1.231068 0.486704 0.047 Uiso 1 1 calc R U . . .
C14 C 0.88608(15) 0.9242(6) 0.47948(8) 0.0397(7) Uani 1 1 d . . . . .
H14 H 0.912188 0.882294 0.453579 0.048 Uiso 1 1 calc R U . . .
C15 C 0.83394(15) 0.7783(5) 0.49770(8) 0.0363(6) Uani 1 1 d . . . . .
H15 H 0.823930 0.636189 0.484169 0.044 Uiso 1 1 calc R U . . .
C16 C 0.79586(14) 0.8389(5) 0.53594(8) 0.0304(5) Uani 1 1 d . . . . .
H16 H 0.760423 0.737080 0.548440 0.037 Uiso 1 1 calc R U . . .
C17 C 0.82439(13) 1.0537(4) 0.65390(8) 0.0280(5) Uani 1 1 d . . . . .
C18 C 0.83418(15) 1.1948(5) 0.69187(8) 0.0355(6) Uani 1 1 d . . . . .
H18 H 0.809431 1.337389 0.690361 0.043 Uiso 1 1 calc R U . . .
C19 C 0.88020(16) 1.1270(7) 0.73204(9) 0.0471(8) Uani 1 1 d . . . . .
H19 H 0.885871 1.222745 0.757879 0.057 Uiso 1 1 calc R U . . .
C20 C 0.91733(17) 0.9221(6) 0.73429(9) 0.0476(8) Uani 1 1 d . . . . .
H20 H 0.947963 0.875786 0.761776 0.057 Uiso 1 1 calc R U . . .
C21 C 0.91004(16) 0.7837(6) 0.69653(9) 0.0419(7) Uani 1 1 d . . . . .
H21 H 0.936497 0.643452 0.697838 0.050 Uiso 1 1 calc R U . . .
C22 C 0.86359(15) 0.8509(5) 0.65641(8) 0.0336(5) Uani 1 1 d . . . . .
H22 H 0.858946 0.755573 0.630502 0.040 Uiso 1 1 calc R U . . .
C23 C 0.40371(13) 0.7094(4) 0.68154(7) 0.0220(4) Uani 1 1 d . . . . .
H23A H 0.423965 0.603149 0.705831 0.026 Uiso 1 1 calc R U . . .
H23B H 0.429475 0.672294 0.653667 0.026 Uiso 1 1 calc R U . . .
C24 C 0.31234(13) 0.6852(4) 0.67168(7) 0.0234(4) Uani 1 1 d . . . . .
H24A H 0.290425 0.802018 0.650084 0.028 Uiso 1 1 calc R U . . .
H24B H 0.286370 0.700157 0.700297 0.028 Uiso 1 1 calc R U . . .
C25 C 0.32455(13) 0.4479(4) 0.58916(7) 0.0243(4) Uani 1 1 d . . . . .
C26 C 0.31108(14) 0.6401(4) 0.56268(8) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.280995 0.759678 0.573520 0.033 Uiso 1 1 calc R U . . .
C27 C 0.34165(14) 0.6572(4) 0.52036(8) 0.0290(5) Uani 1 1 d . . . . .
H27 H 0.332289 0.787984 0.502453 0.035 Uiso 1 1 calc R U . . .
C28 C 0.38542(14) 0.4838(5) 0.50467(8) 0.0301(5) Uani 1 1 d . . . . .
H28 H 0.406315 0.495643 0.475932 0.036 Uiso 1 1 calc R U . . .
C29 C 0.39907(15) 0.2930(5) 0.53046(8) 0.0325(5) Uani 1 1 d . . . . .
H29 H 0.428965 0.173672 0.519367 0.039 Uiso 1 1 calc R U . . .
C30 C 0.36901(15) 0.2754(4) 0.57277(8) 0.0292(5) Uani 1 1 d . . . . .
H30 H 0.378996 0.144472 0.590545 0.035 Uiso 1 1 calc R U . . .
C31 C 0.18093(15) 0.4040(5) 0.63684(8) 0.0305(5) Uani 1 1 d . . . . .
C32 C 0.14215(17) 0.2159(5) 0.65173(9) 0.0404(6) Uani 1 1 d . . . . .
H32 H 0.173463 0.096666 0.665433 0.048 Uiso 1 1 calc R U . . .
C33 C 0.05800(19) 0.2012(6) 0.64673(10) 0.0507(8) Uani 1 1 d . . . . .
H33 H 0.032350 0.072274 0.657045 0.061 Uiso 1 1 calc R U . . .
C34 C 0.01217(17) 0.3712(7) 0.62705(10) 0.0499(9) Uani 1 1 d . . . . .
H34 H -0.045193 0.359635 0.623793 0.060 Uiso 1 1 calc R U . . .
C35 C 0.04881(17) 0.5613(7) 0.61174(11) 0.0516(8) Uani 1 1 d . . . . .
H35 H 0.017028 0.679818 0.598103 0.062 Uiso 1 1 calc R U . . .
C36 C 0.13366(16) 0.5742(6) 0.61687(10) 0.0412(7) Uani 1 1 d . . . . .
H36 H 0.159205 0.702891 0.606369 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
Fe1 C4 2.022(2) . ?
Fe1 C3 2.040(2) . ?
Fe1 C10 2.040(2) . ?
Fe1 C6 2.041(2) . ?
Fe1 C7 2.042(2) . ?
Fe1 C5 2.054(2) . ?
Fe1 C8 2.057(2) . ?
Fe1 C9 2.060(2) . ?
Fe1 C2 2.070(2) . ?
Fe1 C1 2.112(2) . ?
P1 C6 1.813(2) . ?
P1 C11 1.840(2) . ?
P1 C17 1.846(2) . ?
P2 C31 1.834(3) . ?
P2 C25 1.841(2) . ?
P2 C24 1.850(2) . ?
N1 C1 1.396(3) . ?
N1 C23 1.454(3) . ?
N1 H1N 0.9092 . ?
C1 C2 1.421(3) . ?
C1 C5 1.429(3) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.432(3) . ?
C6 C10 1.438(3) . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(4) . ?
C11 C12 1.395(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.381(4) . ?
C17 C18 1.398(3) . ?
C18 C19 1.398(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.389(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.382(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(4) . ?
C35 H35 0.9500 . ?
C36 H36 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
C4 Fe1 C3 40.89(10) . . ?
C4 Fe1 C10 151.39(9) . . ?
C3 Fe1 C10 119.44(10) . . ?
C4 Fe1 C6 116.26(9) . . ?
C3 Fe1 C6 108.89(9) . . ?
C10 Fe1 C6 41.27(8) . . ?
C4 Fe1 C7 106.23(9) . . ?
C3 Fe1 C7 129.13(9) . . ?
C10 Fe1 C7 68.73(9) . . ?
C6 Fe1 C7 41.06(9) . . ?
C4 Fe1 C5 41.10(9) . . ?
C3 Fe1 C5 68.57(9) . . ?
C10 Fe1 C5 167.20(9) . . ?
C6 Fe1 C5 149.01(9) . . ?
C7 Fe1 C5 115.08(9) . . ?
C4 Fe1 C8 127.12(10) . . ?
C3 Fe1 C8 166.47(10) . . ?
C10 Fe1 C8 68.26(9) . . ?
C6 Fe1 C8 68.81(9) . . ?
C7 Fe1 C8 40.57(9) . . ?
C5 Fe1 C8 106.13(9) . . ?
C4 Fe1 C9 165.74(10) . . ?
C3 Fe1 C9 152.47(10) . . ?
C10 Fe1 C9 40.54(9) . . ?
C6 Fe1 C9 68.91(8) . . ?
C7 Fe1 C9 68.29(9) . . ?
C5 Fe1 C9 127.94(9) . . ?
C8 Fe1 C9 40.38(9) . . ?
C4 Fe1 C2 68.41(9) . . ?
C3 Fe1 C2 40.50(9) . . ?
C10 Fe1 C2 110.88(9) . . ?
C6 Fe1 C2 131.27(9) . . ?
C7 Fe1 C2 168.73(9) . . ?
C5 Fe1 C2 67.94(9) . . ?
C8 Fe1 C2 150.53(9) . . ?
C9 Fe1 C2 119.26(9) . . ?
C4 Fe1 C1 67.85(8) . . ?
C3 Fe1 C1 67.37(8) . . ?
C10 Fe1 C1 131.03(9) . . ?
C6 Fe1 C1 169.57(9) . . ?
C7 Fe1 C1 148.87(9) . . ?
C5 Fe1 C1 40.09(9) . . ?
C8 Fe1 C1 117.19(9) . . ?
C9 Fe1 C1 109.57(8) . . ?
C2 Fe1 C1 39.70(8) . . ?
C6 P1 C11 101.90(10) . . ?
C6 P1 C17 101.69(10) . . ?
C11 P1 C17 102.14(11) . . ?
C31 P2 C25 104.50(10) . . ?
C31 P2 C24 101.99(11) . . ?
C25 P2 C24 100.68(10) . . ?
C1 N1 C23 115.91(18) . . ?
C1 N1 H1N 113.8 . . ?
C23 N1 H1N 113.4 . . ?
N1 C1 C2 125.1(2) . . ?
N1 C1 C5 126.9(2) . . ?
C2 C1 C5 107.92(19) . . ?
N1 C1 Fe1 131.04(14) . . ?
C2 C1 Fe1 68.55(11) . . ?
C5 C1 Fe1 67.75(11) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 Fe1 71.76(12) . . ?
C3 C2 Fe1 68.60(12) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Fe1 C2 H2 125.3 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 68.88(12) . . ?
C2 C3 Fe1 70.90(12) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 Fe1 70.23(12) . . ?
C5 C4 Fe1 70.65(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 124.7 . . ?
C1 C5 C4 107.6(2) . . ?
C1 C5 Fe1 72.15(12) . . ?
C4 C5 Fe1 68.25(12) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 125.0 . . ?
C7 C6 C10 106.78(19) . . ?
C7 C6 P1 130.71(17) . . ?
C10 C6 P1 122.52(17) . . ?
C7 C6 Fe1 69.50(11) . . ?
C10 C6 Fe1 69.31(11) . . ?
P1 C6 Fe1 125.88(11) . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 Fe1 70.28(12) . . ?
C6 C7 Fe1 69.44(12) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 Fe1 69.16(12) . . ?
C9 C8 Fe1 69.93(12) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 107.98(19) . . ?
C10 C9 Fe1 68.96(12) . . ?
C8 C9 Fe1 69.68(12) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 108.5(2) . . ?
C9 C10 Fe1 70.49(12) . . ?
C6 C10 Fe1 69.41(12) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.9 . . ?
C16 C11 C12 118.4(2) . . ?
C16 C11 P1 124.89(17) . . ?
C12 C11 P1 116.53(19) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.5(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 118.6(2) . . ?
C22 C17 P1 124.86(18) . . ?
C18 C17 P1 116.5(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N1 C23 C24 111.41(18) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 P2 107.46(15) . . ?
C23 C24 H24A 110.2 . . ?
P2 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
P2 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 P2 115.86(18) . . ?
C26 C25 P2 125.19(18) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 118.2(2) . . ?
C36 C31 P2 125.1(2) . . ?
C32 C31 P2 116.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.5(3) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.067


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

data_mn455
_database_code_depnum_ccdc_archive 'CCDC 2192532'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 Fe N P2 Pd, 2(F6 Sb), C4 H8 O2'
_chemical_formula_sum            'C40 H41 F12 Fe N O2 P2 Pd Sb2'
_chemical_formula_weight         1263.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8320(8)
_cell_length_b                   13.5090(11)
_cell_length_c                   15.8980(13)
_cell_angle_alpha                95.401(3)
_cell_angle_beta                 107.996(3)
_cell_angle_gamma                91.805(3)
_cell_volume                     2198.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.102
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            89267
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10139
_reflns_number_gt                9435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.2030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10139
_refine_ls_number_parameters     597
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_restrained_S_all      1.359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69220(5) 0.31066(3) 0.26507(3) 0.01852(11) Uani 1 1 d . . . . .
Fe1 Fe 0.73158(9) 0.51599(6) 0.31253(6) 0.01959(18) Uani 1 1 d . . . . .
P1 P 0.60202(16) 0.35447(12) 0.13005(10) 0.0190(3) Uani 1 1 d . . . . .
P2 P 0.73503(17) 0.14851(12) 0.24886(11) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.7989(6) 0.3089(4) 0.3986(3) 0.0230(11) Uani 1 1 d . . . . .
H1N H 0.744259 0.292813 0.435563 0.028 Uiso 1 1 d R U . . .
C1 C 0.8188(7) 0.4142(5) 0.4085(4) 0.0261(14) Uani 1 1 d . . . . .
C2 C 0.7401(8) 0.4813(5) 0.4390(4) 0.0314(16) Uani 1 1 d . . . . .
H2 H 0.665308 0.463941 0.454999 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7940(9) 0.5796(6) 0.4415(5) 0.0394(19) Uani 1 1 d . . . . .
H3 H 0.763820 0.639446 0.462252 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8993(8) 0.5728(6) 0.4079(5) 0.0358(17) Uani 1 1 d . . . . .
H4 H 0.952118 0.627697 0.402270 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9149(7) 0.4714(5) 0.3835(4) 0.0275(14) Uani 1 1 d . . . . .
H5 H 0.975874 0.446061 0.356387 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6173(6) 0.4818(5) 0.1769(4) 0.0199(12) Uani 1 1 d . . . . .
C7 C 0.5428(6) 0.5259(5) 0.2299(4) 0.0230(13) Uani 1 1 d . . . . .
H7 H 0.467703 0.496145 0.238746 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6020(7) 0.6214(5) 0.2663(5) 0.0264(14) Uani 1 1 d . . . . .
H8 H 0.571530 0.668011 0.302675 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7143(6) 0.6368(5) 0.2401(4) 0.0245(13) Uani 1 1 d . . . . .
H9 H 0.771031 0.695256 0.255420 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7271(6) 0.5502(4) 0.1872(4) 0.0193(12) Uani 1 1 d . . . . .
H10 H 0.795848 0.539035 0.162814 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4354(6) 0.3193(5) 0.0688(4) 0.0204(12) Uani 1 1 d . . . . .
C12 C 0.3460(6) 0.3889(5) 0.0365(4) 0.0236(13) Uani 1 1 d . . . . .
H12 H 0.371999 0.457951 0.047848 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2191(7) 0.3577(6) -0.0123(5) 0.0296(15) Uani 1 1 d . . . . .
H13 H 0.157369 0.405598 -0.032424 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1815(7) 0.2579(6) -0.0320(5) 0.0327(16) Uani 1 1 d . . . . .
H14 H 0.094911 0.236967 -0.067182 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2696(8) 0.1881(6) -0.0005(6) 0.0385(18) Uani 1 1 d . . . . .
H15 H 0.243191 0.119174 -0.014591 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3974(8) 0.2172(5) 0.0518(5) 0.0343(16) Uani 1 1 d . . . . .
H16 H 0.457038 0.169088 0.075285 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6969(6) 0.3479(4) 0.0542(4) 0.0206(12) Uani 1 1 d . . . . .
C18 C 0.8326(7) 0.3511(5) 0.0905(4) 0.0255(13) Uani 1 1 d . . . . .
H18 H 0.872235 0.351325 0.152844 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9092(7) 0.3540(5) 0.0342(5) 0.0290(14) Uani 1 1 d . . . . .
H19 H 1.001340 0.358643 0.058158 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8497(7) 0.3500(5) -0.0570(5) 0.0290(14) Uani 1 1 d . . . . .
H20 H 0.901664 0.350857 -0.095434 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7158(7) 0.3448(5) -0.0926(4) 0.0278(14) Uani 1 1 d . . . . .
H21 H 0.676476 0.341781 -0.155157 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6380(7) 0.3440(5) -0.0375(4) 0.0238(13) Uani 1 1 d . . . . .
H22 H 0.545955 0.340849 -0.062117 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9087(7) 0.2440(5) 0.4040(4) 0.0240(13) Uani 1 1 d . . . . .
H23A H 0.960417 0.240972 0.466920 0.029 Uiso 1 1 calc R U . . .
H23B H 0.966415 0.271072 0.372845 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8522(6) 0.1400(5) 0.3602(4) 0.0232(12) Uani 1 1 d . . . . .
H24A H 0.807914 0.108446 0.397738 0.028 Uiso 1 1 calc R U . . .
H24B H 0.923244 0.098121 0.354625 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6074(6) 0.0528(5) 0.2336(4) 0.0233(13) Uani 1 1 d . . . . .
C26 C 0.6186(7) -0.0446(5) 0.1996(5) 0.0304(15) Uani 1 1 d . . . . .
H26 H 0.690227 -0.060325 0.179403 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5244(8) -0.1175(6) 0.1957(6) 0.0393(18) Uani 1 1 d . . . . .
H27 H 0.532559 -0.184016 0.173730 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4182(8) -0.0953(6) 0.2231(5) 0.0376(17) Uani 1 1 d . . . . .
H28 H 0.353193 -0.146126 0.218740 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4067(8) 0.0011(6) 0.2571(5) 0.0327(15) Uani 1 1 d . . . . .
H29 H 0.334691 0.016374 0.277032 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5014(7) 0.0753(5) 0.2617(5) 0.0285(14) Uani 1 1 d . . . . .
H30 H 0.493468 0.141666 0.284315 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8124(7) 0.1185(5) 0.1651(4) 0.0261(14) Uani 1 1 d . . . . .
C32 C 0.9463(8) 0.1207(5) 0.1850(5) 0.0339(16) Uani 1 1 d . . . . .
H32 H 1.000206 0.130714 0.245275 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0024(10) 0.1082(6) 0.1166(6) 0.044(2) Uani 1 1 d . . . . .
H33 H 1.094243 0.108503 0.130548 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9244(11) 0.0955(6) 0.0293(6) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.962580 0.089251 -0.017134 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7904(11) 0.0919(6) 0.0091(5) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.736569 0.082217 -0.051227 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7350(9) 0.1024(5) 0.0767(5) 0.0346(17) Uani 1 1 d . . . . .
H36 H 0.642958 0.098474 0.062542 0.042 Uiso 1 1 calc R U . . .
O1S O 0.6188(5) 0.2351(4) 0.4788(3) 0.0309(11) Uani 1 1 d . . . . .
O2S O 0.4853(5) 0.2230(4) 0.5620(3) 0.0299(11) Uani 1 1 d . . . . .
C1S C 0.5801(7) 0.2675(5) 0.5390(5) 0.0303(15) Uani 1 1 d . . . . .
C2S C 0.6347(10) 0.3611(6) 0.5986(6) 0.047(2) Uani 1 1 d . . . . .
H2S1 H 0.719006 0.381171 0.592603 0.071 Uiso 1 1 calc R U . . .
H2S2 H 0.646077 0.349673 0.660468 0.071 Uiso 1 1 calc R U . . .
H2S3 H 0.574774 0.414032 0.581963 0.071 Uiso 1 1 calc R U . . .
C3S C 0.4344(9) 0.1262(6) 0.5152(6) 0.044(2) Uani 1 1 d . . . . .
H3S1 H 0.500419 0.076625 0.532562 0.053 Uiso 1 1 calc R U . . .
H3S2 H 0.411491 0.128906 0.450167 0.053 Uiso 1 1 calc R U . . .
C4S C 0.3169(11) 0.0974(9) 0.5388(7) 0.069(3) Uani 1 1 d . . . . .
H4S1 H 0.341307 0.091540 0.602737 0.104 Uiso 1 1 calc R U . . .
H4S2 H 0.278041 0.033342 0.505476 0.104 Uiso 1 1 calc R U . . .
H4S3 H 0.253676 0.148472 0.523738 0.104 Uiso 1 1 calc R U . . .
Sb1 Sb 0.73099(5) 0.66566(3) 0.70569(3) 0.02788(12) Uani 1 1 d . . . . .
F1 F 0.7305(5) 0.5357(4) 0.7380(4) 0.0494(13) Uani 1 1 d . . . . .
F2 F 0.6590(7) 0.6168(5) 0.5861(4) 0.0676(17) Uani 1 1 d . . . . .
F3 F 0.8999(5) 0.6550(5) 0.6991(5) 0.072(2) Uani 1 1 d . . . . .
F4 F 0.7988(6) 0.7117(5) 0.8252(4) 0.0672(17) Uani 1 1 d . . . . .
F5 F 0.5614(5) 0.6758(3) 0.7121(4) 0.0451(12) Uani 1 1 d . . . . .
F6 F 0.7342(6) 0.7955(4) 0.6754(4) 0.0543(14) Uani 1 1 d . . . . .
Sb1A Sb 0.94027(11) 0.15597(10) 0.70538(10) 0.0264(2) Uani 0.757(3) 1 d D . P A
1
F1A F 0.9257(8) 0.1156(6) 0.8114(4) 0.0502(17) Uani 0.757(3) 1 d D . P A 1
F2A F 0.9146(10) 0.0255(5) 0.6531(5) 0.068(3) Uani 0.757(3) 1 d D . P A 1
F3A F 1.1173(6) 0.1432(7) 0.7441(6) 0.068(2) Uani 0.757(3) 1 d D . P A 1
F4A F 0.9710(8) 0.2887(5) 0.7584(6) 0.0593(19) Uani 0.757(3) 1 d D . P A 1
F5A F 0.7620(7) 0.1672(7) 0.6660(6) 0.071(2) Uani 0.757(3) 1 d D U P A 1
F6A F 0.9477(9) 0.2045(6) 0.6008(4) 0.065(3) Uani 0.757(3) 1 d D . P A 1
Sb1B Sb 0.9214(5) 0.1826(4) 0.7055(4) 0.0264(2) Uani 0.173(3) 1 d D . P B 2
F1B F 0.930(3) 0.134(2) 0.8132(11) 0.0502(17) Uani 0.173(3) 1 d D . P B 2
F2B F 0.845(3) 0.0624(13) 0.6425(18) 0.068(3) Uani 0.173(3) 1 d D . P B 2
F3B F 1.0836(14) 0.1390(19) 0.713(2) 0.068(2) Uani 0.173(3) 1 d D . P B 2
F4B F 1.003(3) 0.3042(11) 0.7686(18) 0.0593(19) Uani 0.173(3) 1 d D . P B 2
F5B F 0.7579(14) 0.225(2) 0.698(2) 0.071(2) Uani 0.173(3) 1 d D U P B 2
F6B F 0.910(3) 0.240(2) 0.6014(13) 0.065(3) Uani 0.173(3) 1 d D . P B 2
Sb1C Sb 0.9284(9) 0.1382(8) 0.6735(7) 0.0264(2) Uani 0.070(2) 1 d D . P C 3
F1C F 0.899(5) 0.178(3) 0.7813(17) 0.0502(17) Uani 0.070(2) 1 d D . P C 3
F2C F 0.918(5) 0.0055(12) 0.692(3) 0.068(3) Uani 0.070(2) 1 d D . P C 3
F3C F 1.1054(13) 0.145(4) 0.730(3) 0.068(2) Uani 0.070(2) 1 d D . P C 3
F4C F 0.944(5) 0.2729(12) 0.655(3) 0.0593(19) Uani 0.070(2) 1 d D . P C 3
F5C F 0.7505(14) 0.130(4) 0.617(3) 0.071(2) Uani 0.070(2) 1 d D . P C 3
F6C F 0.950(5) 0.106(3) 0.5623(16) 0.065(3) Uani 0.070(2) 1 d D . P C 3


_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 2.082(5) . ?
Pd1 P1 2.2117(16) . ?
Pd1 P2 2.2610(17) . ?
Pd1 C1 2.526(7) . ?
Pd1 Fe1 2.7888(10) . ?
Fe1 C3 2.043(7) . ?
Fe1 C4 2.044(7) . ?
Fe1 C8 2.055(7) . ?
Fe1 C9 2.065(6) . ?
Fe1 C10 2.074(6) . ?
Fe1 C7 2.077(7) . ?
Fe1 C2 2.083(7) . ?
Fe1 C5 2.097(7) . ?
Fe1 C6 2.126(6) . ?
Fe1 C1 2.167(7) . ?
P1 C11 1.790(6) . ?
P1 C6 1.791(6) . ?
P1 C17 1.807(6) . ?
P2 C31 1.803(7) . ?
P2 C25 1.806(6) . ?
P2 C24 1.849(7) . ?
N1 C1 1.419(8) . ?
N1 C23 1.486(9) . ?
N1 H1N 0.9875 . ?
C1 C2 1.415(10) . ?
C1 C5 1.449(9) . ?
C2 C3 1.427(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.440(8) . ?
C6 C10 1.441(8) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 C16 1.403(9) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(9) . ?
C17 C18 1.401(9) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.526(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.388(9) . ?
C25 C26 1.398(9) . ?
C26 C27 1.379(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(11) . ?
C31 C36 1.388(10) . ?
C32 C33 1.400(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1S C1S 1.211(9) . ?
O2S C1S 1.335(8) . ?
O2S C3S 1.444(9) . ?
C1S C2S 1.493(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.484(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
Sb1 F4 1.850(6) . ?
Sb1 F2 1.864(6) . ?
Sb1 F6 1.864(5) . ?
Sb1 F3 1.874(5) . ?
Sb1 F1 1.876(5) . ?
Sb1 F5 1.879(5) . ?
Sb1A F3A 1.843(6) . ?
Sb1A F2A 1.850(7) . ?
Sb1A F5A 1.853(7) . ?
Sb1A F6A 1.867(6) . ?
Sb1A F1A 1.870(5) . ?
Sb1A F4A 1.882(6) . ?
Sb1B F3B 1.844(7) . ?
Sb1B F2B 1.850(8) . ?
Sb1B F5B 1.852(8) . ?
Sb1B F6B 1.866(6) . ?
Sb1B F1B 1.870(6) . ?
Sb1B F4B 1.882(7) . ?
Sb1C F3C 1.844(7) . ?
Sb1C F2C 1.850(8) . ?
Sb1C F5C 1.852(8) . ?
Sb1C F6C 1.866(7) . ?
Sb1C F1C 1.870(6) . ?
Sb1C F4C 1.882(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
N1 Pd1 P1 164.44(16) . . ?
N1 Pd1 P2 85.78(16) . . ?
P1 Pd1 P2 107.10(6) . . ?
N1 Pd1 C1 34.2(2) . . ?
P1 Pd1 C1 130.57(16) . . ?
P2 Pd1 C1 117.71(16) . . ?
N1 Pd1 Fe1 81.82(15) . . ?
P1 Pd1 Fe1 83.38(5) . . ?
P2 Pd1 Fe1 160.27(5) . . ?
C1 Pd1 Fe1 47.80(15) . . ?
C3 Fe1 C4 40.2(4) . . ?
C3 Fe1 C8 95.4(3) . . ?
C4 Fe1 C8 113.9(3) . . ?
C3 Fe1 C9 103.4(3) . . ?
C4 Fe1 C9 94.6(3) . . ?
C8 Fe1 C9 40.3(3) . . ?
C3 Fe1 C10 139.2(3) . . ?
C4 Fe1 C10 111.6(3) . . ?
C8 Fe1 C10 67.4(3) . . ?
C9 Fe1 C10 39.9(2) . . ?
C3 Fe1 C7 122.1(3) . . ?
C4 Fe1 C7 153.2(3) . . ?
C8 Fe1 C7 39.9(3) . . ?
C9 Fe1 C7 67.6(3) . . ?
C10 Fe1 C7 68.0(2) . . ?
C3 Fe1 C2 40.4(3) . . ?
C4 Fe1 C2 67.5(3) . . ?
C8 Fe1 C2 113.5(3) . . ?
C9 Fe1 C2 140.5(3) . . ?
C10 Fe1 C2 178.8(3) . . ?
C7 Fe1 C2 113.1(3) . . ?
C3 Fe1 C5 67.6(3) . . ?
C4 Fe1 C5 40.0(3) . . ?
C8 Fe1 C5 153.1(3) . . ?
C9 Fe1 C5 121.0(3) . . ?
C10 Fe1 C5 111.3(3) . . ?
C7 Fe1 C5 166.7(3) . . ?
C2 Fe1 C5 67.6(3) . . ?
C3 Fe1 C6 161.2(3) . . ?
C4 Fe1 C6 151.0(3) . . ?
C8 Fe1 C6 66.5(3) . . ?
C9 Fe1 C6 66.7(2) . . ?
C10 Fe1 C6 40.1(2) . . ?
C7 Fe1 C6 40.0(2) . . ?
C2 Fe1 C6 140.7(3) . . ?
C5 Fe1 C6 131.0(3) . . ?
C3 Fe1 C1 65.8(3) . . ?
C4 Fe1 C1 65.8(3) . . ?
C8 Fe1 C1 152.0(3) . . ?
C9 Fe1 C1 159.6(3) . . ?
C10 Fe1 C1 140.3(2) . . ?
C7 Fe1 C1 132.7(3) . . ?
C2 Fe1 C1 38.8(3) . . ?
C5 Fe1 C1 39.7(3) . . ?
C6 Fe1 C1 128.4(2) . . ?
C3 Fe1 Pd1 123.3(2) . . ?
C4 Fe1 Pd1 119.5(2) . . ?
C8 Fe1 Pd1 126.6(2) . . ?
C9 Fe1 Pd1 133.33(19) . . ?
C10 Fe1 Pd1 95.14(17) . . ?
C7 Fe1 Pd1 86.71(18) . . ?
C2 Fe1 Pd1 84.82(19) . . ?
C5 Fe1 Pd1 80.14(19) . . ?
C6 Fe1 Pd1 68.73(17) . . ?
C1 Fe1 Pd1 59.74(17) . . ?
C11 P1 C6 109.8(3) . . ?
C11 P1 C17 109.0(3) . . ?
C6 P1 C17 106.3(3) . . ?
C11 P1 Pd1 121.3(2) . . ?
C6 P1 Pd1 89.3(2) . . ?
C17 P1 Pd1 118.0(2) . . ?
C31 P2 C25 107.4(3) . . ?
C31 P2 C24 109.5(3) . . ?
C25 P2 C24 106.1(3) . . ?
C31 P2 Pd1 114.0(2) . . ?
C25 P2 Pd1 119.6(2) . . ?
C24 P2 Pd1 99.4(2) . . ?
C1 N1 C23 121.1(5) . . ?
C1 N1 Pd1 90.3(4) . . ?
C23 N1 Pd1 108.4(4) . . ?
C1 N1 H1N 106.7 . . ?
C23 N1 H1N 115.1 . . ?
Pd1 N1 H1N 112.9 . . ?
C2 C1 N1 124.7(6) . . ?
C2 C1 C5 108.5(6) . . ?
N1 C1 C5 126.6(6) . . ?
C2 C1 Fe1 67.4(4) . . ?
N1 C1 Fe1 127.6(5) . . ?
C5 C1 Fe1 67.6(4) . . ?
C2 C1 Pd1 112.0(5) . . ?
N1 C1 Pd1 55.5(3) . . ?
C5 C1 Pd1 103.4(4) . . ?
Fe1 C1 Pd1 72.46(19) . . ?
C1 C2 C3 107.3(7) . . ?
C1 C2 Fe1 73.8(4) . . ?
C3 C2 Fe1 68.3(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 123.3 . . ?
C4 C3 C2 108.2(7) . . ?
C4 C3 Fe1 70.0(4) . . ?
C2 C3 Fe1 71.3(4) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 124.5 . . ?
C3 C4 C5 109.6(7) . . ?
C3 C4 Fe1 69.9(4) . . ?
C5 C4 Fe1 72.0(4) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe1 C4 H4 124.5 . . ?
C4 C5 C1 106.0(7) . . ?
C4 C5 Fe1 68.0(4) . . ?
C1 C5 Fe1 72.7(4) . . ?
C4 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
Fe1 C5 H5 123.9 . . ?
C7 C6 C10 107.5(5) . . ?
C7 C6 P1 126.2(5) . . ?
C10 C6 P1 124.6(5) . . ?
C7 C6 Fe1 68.1(3) . . ?
C10 C6 Fe1 68.0(3) . . ?
P1 C6 Fe1 117.5(3) . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 Fe1 69.2(4) . . ?
C6 C7 Fe1 71.8(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe1 C7 H7 124.2 . . ?
C7 C8 C9 109.2(6) . . ?
C7 C8 Fe1 70.9(4) . . ?
C9 C8 Fe1 70.3(4) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 125.0 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 Fe1 70.4(4) . . ?
C8 C9 Fe1 69.5(4) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 107.8(5) . . ?
C9 C10 Fe1 69.7(4) . . ?
C6 C10 Fe1 71.9(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 123.8 . . ?
C12 C11 C16 120.1(6) . . ?
C12 C11 P1 122.2(5) . . ?
C16 C11 P1 117.6(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.9(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C11 C16 H16 120.8 . . ?
C22 C17 C18 120.5(6) . . ?
C22 C17 P1 121.5(5) . . ?
C18 C17 P1 118.0(5) . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
N1 C23 C24 108.1(5) . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 P2 109.9(4) . . ?
C23 C24 H24A 109.7 . . ?
P2 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
P2 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 119.9(6) . . ?
C30 C25 P2 119.1(5) . . ?
C26 C25 P2 120.9(5) . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.3(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 119.1(7) . . ?
C32 C31 P2 122.2(5) . . ?
C36 C31 P2 118.4(6) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.7(8) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C1S O2S C3S 116.4(6) . . ?
O1S C1S O2S 124.4(7) . . ?
O1S C1S C2S 124.2(7) . . ?
O2S C1S C2S 111.4(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2S C3S C4S 108.0(8) . . ?
O2S C3S H3S1 110.1 . . ?
C4S C3S H3S1 110.1 . . ?
O2S C3S H3S2 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
F4 Sb1 F2 178.3(3) . . ?
F4 Sb1 F6 90.6(3) . . ?
F2 Sb1 F6 90.6(3) . . ?
F4 Sb1 F3 89.9(3) . . ?
F2 Sb1 F3 91.3(3) . . ?
F6 Sb1 F3 89.3(3) . . ?
F4 Sb1 F1 88.5(3) . . ?
F2 Sb1 F1 90.3(3) . . ?
F6 Sb1 F1 179.0(3) . . ?
F3 Sb1 F1 90.2(2) . . ?
F4 Sb1 F5 90.2(3) . . ?
F2 Sb1 F5 88.5(3) . . ?
F6 Sb1 F5 90.9(2) . . ?
F3 Sb1 F5 179.8(3) . . ?
F1 Sb1 F5 89.6(2) . . ?
F3A Sb1A F2A 90.0(4) . . ?
F3A Sb1A F5A 179.3(5) . . ?
F2A Sb1A F5A 89.3(4) . . ?
F3A Sb1A F6A 91.9(4) . . ?
F2A Sb1A F6A 92.2(3) . . ?
F5A Sb1A F6A 88.1(4) . . ?
F3A Sb1A F1A 90.8(3) . . ?
F2A Sb1A F1A 91.1(3) . . ?
F5A Sb1A F1A 89.2(3) . . ?
F6A Sb1A F1A 175.7(4) . . ?
F3A Sb1A F4A 88.6(4) . . ?
F2A Sb1A F4A 178.5(4) . . ?
F5A Sb1A F4A 92.1(4) . . ?
F6A Sb1A F4A 87.2(3) . . ?
F1A Sb1A F4A 89.5(3) . . ?
F3B Sb1B F2B 90.1(5) . . ?
F3B Sb1B F5B 179.4(6) . . ?
F2B Sb1B F5B 89.4(6) . . ?
F3B Sb1B F6B 91.9(5) . . ?
F2B Sb1B F6B 92.2(5) . . ?
F5B Sb1B F6B 88.3(5) . . ?
F3B Sb1B F1B 90.7(4) . . ?
F2B Sb1B F1B 91.1(4) . . ?
F5B Sb1B F1B 89.1(4) . . ?
F6B Sb1B F1B 175.8(5) . . ?
F3B Sb1B F4B 88.5(4) . . ?
F2B Sb1B F4B 178.5(5) . . ?
F5B Sb1B F4B 92.0(5) . . ?
F6B Sb1B F4B 87.3(4) . . ?
F1B Sb1B F4B 89.5(4) . . ?
F3C Sb1C F2C 90.0(5) . . ?
F3C Sb1C F5C 179.4(6) . . ?
F2C Sb1C F5C 89.4(5) . . ?
F3C Sb1C F6C 91.9(5) . . ?
F2C Sb1C F6C 92.2(5) . . ?
F5C Sb1C F6C 88.2(5) . . ?
F3C Sb1C F1C 90.8(5) . . ?
F2C Sb1C F1C 91.1(5) . . ?
F5C Sb1C F1C 89.1(5) . . ?
F6C Sb1C F1C 175.8(5) . . ?
F3C Sb1C F4C 88.5(5) . . ?
F2C Sb1C F4C 178.4(5) . . ?
F5C Sb1C F4C 92.1(5) . . ?
F6C Sb1C F4C 87.3(4) . . ?
F1C Sb1C F4C 89.5(4) . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.157




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

data_mn415_sq
_database_code_depnum_ccdc_archive 'CCDC 2192530'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H33 Cl Fe N P2 Pd, Cl, 1.5(H2 O), 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C37 H38 Cl3 Fe N O1.50 P2 Pd'
_chemical_formula_weight         851.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   14.6271(3)
_cell_length_b                   19.8015(4)
_cell_length_c                   25.4081(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7359.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9630
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.220
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            75501
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16834
_reflns_number_gt                16087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+3.2309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16834
_refine_ls_number_parameters     833
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34475(2) 0.18293(2) 0.69585(2) 0.01350(5) Uani 1 1 d . . . . .
Fe1 Fe 0.28054(3) 0.03986(2) 0.58671(2) 0.01705(9) Uani 1 1 d . . . . .
Cl1 Cl 0.31006(6) 0.20924(5) 0.78157(3) 0.02465(18) Uani 1 1 d . . . . .
P1 P 0.21690(5) 0.10950(4) 0.69725(3) 0.01496(15) Uani 1 1 d . . . . .
P2 P 0.45843(5) 0.26183(4) 0.69864(3) 0.01533(16) Uani 1 1 d . . . . .
N1 N 0.39505(17) 0.16418(13) 0.61901(9) 0.0150(5) Uani 1 1 d . . . . .
H1N H 0.355054 0.189383 0.595217 0.018 Uiso 1 1 d R U . . .
C1 C 0.3913(2) 0.09631(16) 0.59801(12) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.3835(2) 0.07916(18) 0.54327(13) 0.0215(7) Uani 1 1 d . . . . .
H2 H 0.377597 0.109881 0.514757 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3864(2) 0.00778(19) 0.53980(14) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.381877 -0.017944 0.508351 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3974(2) -0.01880(18) 0.59143(15) 0.0275(8) Uani 1 1 d . . . . .
H4 H 0.401547 -0.065277 0.600382 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4010(2) 0.03583(17) 0.62706(13) 0.0202(7) Uani 1 1 d . . . . .
H5 H 0.408536 0.032527 0.664107 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1816(2) 0.07119(16) 0.63620(12) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.1759(2) 0.10650(17) 0.58702(12) 0.0192(7) Uani 1 1 d . . . . .
H7 H 0.181450 0.153944 0.582436 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1608(2) 0.05900(18) 0.54661(13) 0.0239(7) Uani 1 1 d . . . . .
H8 H 0.154325 0.069087 0.510246 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1569(2) -0.00620(19) 0.56928(13) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.147307 -0.047280 0.550779 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1700(2) 0.00034(19) 0.62463(12) 0.0208(7) Uani 1 1 d . . . . .
H10 H 0.170871 -0.035513 0.649465 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1189(2) 0.15729(16) 0.72144(13) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.0847(2) 0.14854(19) 0.77219(14) 0.0251(8) Uani 1 1 d . . . . .
H12 H 0.109766 0.114686 0.794397 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0141(3) 0.1891(2) 0.79037(16) 0.0335(9) Uani 1 1 d . . . . .
H13 H -0.009378 0.182740 0.824875 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0219(2) 0.2385(2) 0.75838(17) 0.0360(10) Uani 1 1 d . . . . .
H14 H -0.070384 0.265992 0.770928 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0119(3) 0.2484(2) 0.70827(16) 0.0346(10) Uani 1 1 d . . . . .
H15 H -0.012971 0.282766 0.686472 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0826(2) 0.20780(18) 0.68988(14) 0.0278(8) Uani 1 1 d . . . . .
H16 H 0.106178 0.214687 0.655457 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2276(2) 0.03700(16) 0.74001(12) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.1520(2) -0.00490(18) 0.74856(12) 0.0237(7) Uani 1 1 d . . . . .
H18 H 0.094281 0.006652 0.734010 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1614(3) -0.06339(18) 0.77831(14) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.110011 -0.091710 0.784364 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2452(3) -0.08006(19) 0.79892(14) 0.0351(10) Uani 1 1 d . . . . .
H20 H 0.251524 -0.120136 0.819153 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3209(3) -0.0391(2) 0.79057(13) 0.0315(9) Uani 1 1 d . . . . .
H21 H 0.378779 -0.051439 0.804525 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3114(2) 0.01999(18) 0.76174(12) 0.0242(8) Uani 1 1 d . . . . .
H22 H 0.362570 0.048891 0.756865 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4911(2) 0.19036(17) 0.61226(12) 0.0188(7) Uani 1 1 d . . . . .
H23A H 0.534023 0.162373 0.633069 0.023 Uiso 1 1 calc R U . . .
H23B H 0.509164 0.187414 0.574770 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4963(2) 0.26270(17) 0.63040(12) 0.0184(7) Uani 1 1 d . . . . .
H24A H 0.455921 0.291718 0.608794 0.022 Uiso 1 1 calc R U . . .
H24B H 0.559674 0.279868 0.627772 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4372(2) 0.34828(17) 0.71806(13) 0.0194(7) Uani 1 1 d . . . . .
C26 C 0.4481(2) 0.3674(2) 0.77061(14) 0.0285(8) Uani 1 1 d . . . . .
H26 H 0.464401 0.334725 0.796318 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4352(3) 0.4338(2) 0.78509(16) 0.0345(9) Uani 1 1 d . . . . .
H27 H 0.442495 0.446528 0.820889 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4118(3) 0.4819(2) 0.74831(16) 0.0344(9) Uani 1 1 d . . . . .
H28 H 0.404447 0.527669 0.758600 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3991(3) 0.46316(19) 0.69609(18) 0.0385(9) Uani 1 1 d . . . . .
H29 H 0.382563 0.496106 0.670627 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4106(3) 0.39634(19) 0.68125(15) 0.0307(8) Uani 1 1 d . . . . .
H30 H 0.400265 0.383334 0.645753 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5572(2) 0.23521(17) 0.73611(12) 0.0185(7) Uani 1 1 d . . . . .
C32 C 0.5538(2) 0.1805(2) 0.77016(14) 0.0290(8) Uani 1 1 d . . . . .
H32 H 0.498045 0.156768 0.775316 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6323(3) 0.1606(2) 0.79667(16) 0.0370(10) Uani 1 1 d . . . . .
H33 H 0.629854 0.123510 0.820344 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7137(3) 0.1940(2) 0.78902(14) 0.0331(9) Uani 1 1 d . . . . .
H34 H 0.767302 0.179754 0.806962 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7170(3) 0.2483(2) 0.75520(17) 0.0417(11) Uani 1 1 d . . . . .
H35 H 0.773042 0.271692 0.749968 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6394(2) 0.2689(2) 0.72891(16) 0.0349(9) Uani 1 1 d . . . . .
H36 H 0.642261 0.306491 0.705701 0.042 Uiso 1 1 calc R U . . .
Pd2 Pd 0.22914(2) 0.49554(2) 0.54534(2) 0.01603(5) Uani 1 1 d . . . . .
Fe2 Fe 0.32303(3) 0.41357(2) 0.40837(2) 0.01673(10) Uani 1 1 d . . . . .
Cl2 Cl 0.25370(5) 0.58673(5) 0.59892(4) 0.0296(2) Uani 1 1 d . . . . .
P3 P 0.36046(5) 0.53032(4) 0.49734(3) 0.01671(16) Uani 1 1 d . . . . .
P4 P 0.10756(5) 0.46854(4) 0.59771(3) 0.01729(17) Uani 1 1 d . . . . .
N2 N 0.18811(16) 0.40958(13) 0.50208(10) 0.0150(5) Uani 1 1 d . . . . .
H2N H 0.223906 0.377309 0.519207 0.018 Uiso 1 1 d R U . . .
C51 C 0.2043(2) 0.40342(17) 0.44584(12) 0.0174(7) Uani 1 1 d . . . . .
C52 C 0.2261(2) 0.34137(17) 0.41944(12) 0.0209(7) Uani 1 1 d . . . . .
H52 H 0.234207 0.298365 0.435337 0.025 Uiso 1 1 calc R U . . .
C53 C 0.2332(2) 0.3567(2) 0.36503(13) 0.0283(8) Uani 1 1 d . . . . .
H53 H 0.248169 0.325491 0.337952 0.034 Uiso 1 1 calc R U . . .
C54 C 0.2142(2) 0.4258(2) 0.35790(13) 0.0274(8) Uani 1 1 d . . . . .
H54 H 0.214061 0.448881 0.325127 0.033 Uiso 1 1 calc R U . . .
C55 C 0.1954(2) 0.45539(18) 0.40779(13) 0.0218(7) Uani 1 1 d . . . . .
H55 H 0.179892 0.501207 0.414345 0.026 Uiso 1 1 calc R U . . .
C56 C 0.4083(2) 0.47064(16) 0.45192(12) 0.0173(6) Uani 1 1 d . . . . .
C57 C 0.4207(2) 0.40008(16) 0.46363(12) 0.0177(7) Uani 1 1 d . . . . .
H57 H 0.412231 0.379341 0.496992 0.021 Uiso 1 1 calc R U . . .
C58 C 0.4479(2) 0.36681(18) 0.41647(12) 0.0203(7) Uani 1 1 d . . . . .
H58 H 0.460743 0.320002 0.412864 0.024 Uiso 1 1 calc R U . . .
C59 C 0.4525(2) 0.41562(19) 0.37595(13) 0.0223(7) Uani 1 1 d . . . . .
H59 H 0.469181 0.407035 0.340430 0.027 Uiso 1 1 calc R U . . .
C60 C 0.4283(2) 0.47940(17) 0.39694(13) 0.0211(7) Uani 1 1 d . . . . .
H60 H 0.425638 0.520733 0.378015 0.025 Uiso 1 1 calc R U . . .
C61 C 0.4560(2) 0.55481(17) 0.53922(12) 0.0185(7) Uani 1 1 d . . . . .
C62 C 0.4659(2) 0.62105(18) 0.55741(14) 0.0257(8) Uani 1 1 d . . . . .
H62 H 0.424773 0.655147 0.545945 0.031 Uiso 1 1 calc R U . . .
C63 C 0.5360(2) 0.6371(2) 0.59233(15) 0.0298(8) Uani 1 1 d . . . . .
H63 H 0.542775 0.682107 0.604609 0.036 Uiso 1 1 calc R U . . .
C64 C 0.5959(2) 0.5874(2) 0.60915(14) 0.0295(8) Uani 1 1 d . . . . .
H64 H 0.643180 0.598402 0.633330 0.035 Uiso 1 1 calc R U . . .
C65 C 0.5873(2) 0.52233(19) 0.59099(14) 0.0275(8) Uani 1 1 d . . . . .
H65 H 0.629450 0.488741 0.602095 0.033 Uiso 1 1 calc R U . . .
C66 C 0.5173(2) 0.50537(19) 0.55652(12) 0.0222(7) Uani 1 1 d . . . . .
H66 H 0.511024 0.460104 0.544676 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0889(2) 0.39323(17) 0.51157(12) 0.0182(7) Uani 1 1 d . . . . .
H73A H 0.073443 0.349733 0.494533 0.022 Uiso 1 1 calc R U . . .
H73B H 0.049949 0.428821 0.495875 0.022 Uiso 1 1 calc R U . . .
C74 C 0.0706(2) 0.38863(17) 0.57003(12) 0.0191(7) Uani 1 1 d . . . . .
H74A H 0.105426 0.350791 0.585739 0.023 Uiso 1 1 calc R U . . .
H74B H 0.004691 0.381320 0.576763 0.023 Uiso 1 1 calc R U . . .
C75 C 0.1291(2) 0.45563(18) 0.66714(12) 0.0206(7) Uani 1 1 d . . . . .
C76 C 0.1129(2) 0.5072(2) 0.70293(14) 0.0307(8) Uani 1 1 d . . . . .
H76 H 0.088060 0.548870 0.691235 0.037 Uiso 1 1 calc R U . . .
C77 C 0.1331(3) 0.4979(2) 0.75568(14) 0.0370(9) Uani 1 1 d . . . . .
H77 H 0.122723 0.533471 0.780056 0.044 Uiso 1 1 calc R U . . .
C78 C 0.1681(3) 0.4370(2) 0.77297(13) 0.0345(9) Uani 1 1 d . . . . .
H78 H 0.180729 0.430481 0.809304 0.041 Uiso 1 1 calc R U . . .
C79 C 0.1849(3) 0.3857(2) 0.73768(15) 0.0344(9) Uani 1 1 d . . . . .
H79 H 0.209523 0.343971 0.749594 0.041 Uiso 1 1 calc R U . . .
C80 C 0.1659(2) 0.39493(19) 0.68483(13) 0.0273(8) Uani 1 1 d . . . . .
H80 H 0.177989 0.359652 0.660476 0.033 Uiso 1 1 calc R U . . .
C81 C 0.0100(2) 0.52478(17) 0.59174(12) 0.0198(7) Uani 1 1 d . . . . .
C82 C 0.0185(2) 0.59000(19) 0.57140(15) 0.0299(8) Uani 1 1 d . . . . .
H82 H 0.076711 0.606472 0.560823 0.036 Uiso 1 1 calc R U . . .
C83 C -0.0583(3) 0.6306(2) 0.56671(16) 0.0353(9) Uani 1 1 d . . . . .
H83 H -0.052681 0.674809 0.552473 0.042 Uiso 1 1 calc R U . . .
C84 C -0.1429(2) 0.6074(2) 0.58259(14) 0.0314(8) Uani 1 1 d . . . . .
H84 H -0.195106 0.635663 0.579501 0.038 Uiso 1 1 calc R U . . .
C85 C -0.1518(2) 0.5431(2) 0.60293(13) 0.0293(8) Uani 1 1 d . . . . .
H85 H -0.210016 0.527212 0.613976 0.035 Uiso 1 1 calc R U . . .
C86 C -0.0754(2) 0.5014(2) 0.60728(12) 0.0235(7) Uani 1 1 d . . . . .
H86 H -0.081719 0.456995 0.620893 0.028 Uiso 1 1 calc R U . . .
C67 C 0.3441(5) 0.6043(3) 0.4543(3) 0.0175(18) Uani 0.58(2) 1 d G U P A 1
C68 C 0.4180(5) 0.6336(4) 0.4286(3) 0.0259(18) Uani 0.58(2) 1 d G U P A 1
H68 H 0.478101 0.617330 0.434767 0.031 Uiso 0.58(2) 1 calc R U P A 1
C69 C 0.4039(7) 0.6868(3) 0.3939(3) 0.031(2) Uani 0.58(2) 1 d G U P A 1
H69 H 0.454337 0.706912 0.376282 0.037 Uiso 0.58(2) 1 calc R U P A 1
C70 C 0.3159(7) 0.7107(3) 0.3848(3) 0.031(2) Uani 0.58(2) 1 d G U P A 1
H70 H 0.306218 0.747069 0.361074 0.037 Uiso 0.58(2) 1 calc R U P A 1
C71 C 0.2420(6) 0.6813(3) 0.4105(4) 0.032(2) Uani 0.58(2) 1 d G U P A 1
H71 H 0.181862 0.697644 0.404350 0.038 Uiso 0.58(2) 1 calc R U P A 1
C72 C 0.2561(5) 0.6281(3) 0.4453(3) 0.0265(19) Uani 0.58(2) 1 d G U P A 1
H72 H 0.205623 0.608062 0.462835 0.032 Uiso 0.58(2) 1 calc R U P A 1
C67A C 0.3279(7) 0.6059(4) 0.4622(4) 0.021(3) Uani 0.42(2) 1 d G U P A 2
C68A C 0.3948(7) 0.6389(5) 0.4331(4) 0.025(3) Uani 0.42(2) 1 d G U P A 2
H68A H 0.456851 0.625278 0.435764 0.030 Uiso 0.42(2) 1 calc R U P A 2
C69A C 0.3708(10) 0.6920(4) 0.4000(3) 0.029(3) Uani 0.42(2) 1 d G U P A 2
H69A H 0.416453 0.714583 0.380115 0.035 Uiso 0.42(2) 1 calc R U P A 2
C70A C 0.2799(10) 0.7120(4) 0.3961(4) 0.029(3) Uani 0.42(2) 1 d G U P A 2
H70A H 0.263538 0.748257 0.373518 0.035 Uiso 0.42(2) 1 calc R U P A 2
C71A C 0.2131(8) 0.6790(4) 0.4252(5) 0.033(3) Uani 0.42(2) 1 d G U P A 2
H71A H 0.151019 0.692625 0.422569 0.040 Uiso 0.42(2) 1 calc R U P A 2
C72A C 0.2371(7) 0.6259(4) 0.4583(4) 0.020(2) Uani 0.42(2) 1 d G U P A 2
H72A H 0.191414 0.603318 0.478219 0.024 Uiso 0.42(2) 1 calc R U P A 2
Cl3 Cl 0.26845(6) 0.28469(4) 0.57009(3) 0.02416(17) Uani 1 1 d . . . . .
Cl4 Cl 0.35985(6) 0.18511(5) 0.38883(4) 0.0330(2) Uani 1 1 d . . . . .
O1W O 0.60606(18) 0.27916(14) 0.50602(10) 0.0372(6) Uani 1 1 d . . . . .
H11W H 0.637126 0.273405 0.475485 0.045 Uiso 1 1 d R U . . .
H12W H 0.556026 0.278405 0.497885 0.045 Uiso 1 1 d R U . . .
O2W O 0.66084(19) 0.36717(14) 0.58535(11) 0.0407(7) Uani 1 1 d . . . . .
H21W H 0.720104 0.344054 0.591348 0.049 Uiso 1 1 d R U . . .
H22W H 0.643504 0.341154 0.558849 0.049 Uiso 1 1 d R U . . .
O3W O 0.42823(16) 0.23453(13) 0.49498(10) 0.0287(6) Uani 1 1 d . . . . .
H31W H 0.380339 0.253061 0.512918 0.034 Uiso 1 1 d R U . . .
H32W H 0.403737 0.224163 0.465619 0.034 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.119(2) . ?
Pd1 P2 2.2826(8) . ?
Pd1 Cl1 2.2963(8) . ?
Pd1 P1 2.3692(8) . ?
Fe1 C1 1.989(3) . ?
Fe1 C6 2.015(3) . ?
Fe1 C7 2.021(3) . ?
Fe1 C2 2.023(3) . ?
Fe1 C10 2.039(3) . ?
Fe1 C5 2.040(3) . ?
Fe1 C3 2.055(3) . ?
Fe1 C8 2.061(3) . ?
Fe1 C4 2.070(3) . ?
Fe1 C9 2.073(3) . ?
P1 C6 1.803(3) . ?
P1 C17 1.807(3) . ?
P1 C11 1.825(3) . ?
P2 C31 1.808(3) . ?
P2 C25 1.808(3) . ?
P2 C24 1.820(3) . ?
N1 C1 1.447(4) . ?
N1 C23 1.508(4) . ?
N1 H1N 0.9781 . ?
C1 C5 1.414(5) . ?
C1 C2 1.436(4) . ?
C2 C3 1.417(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C6 C10 1.443(5) . ?
C7 C8 1.410(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.388(5) . ?
C11 C12 1.394(5) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.390(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(5) . ?
C31 C36 1.388(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Pd2 N2 2.113(3) . ?
Pd2 P4 2.2846(8) . ?
Pd2 Cl2 2.2898(8) . ?
Pd2 P3 2.3771(8) . ?
Fe2 C51 1.990(3) . ?
Fe2 C56 2.015(3) . ?
Fe2 C57 2.021(3) . ?
Fe2 C52 2.033(3) . ?
Fe2 C60 2.038(3) . ?
Fe2 C55 2.042(3) . ?
Fe2 C53 2.052(3) . ?
Fe2 C54 2.058(3) . ?
Fe2 C58 2.058(3) . ?
Fe2 C59 2.066(3) . ?
P3 C56 1.794(3) . ?
P3 C67A 1.806(6) . ?
P3 C61 1.822(3) . ?
P3 C67 1.843(4) . ?
P4 C75 1.810(3) . ?
P4 C74 1.814(3) . ?
P4 C81 1.816(3) . ?
N2 C51 1.454(4) . ?
N2 C73 1.506(4) . ?
N2 H2N 0.9336 . ?
C51 C55 1.418(4) . ?
C51 C52 1.435(4) . ?
C52 C53 1.419(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.424(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.437(4) . ?
C56 C57 1.440(4) . ?
C57 C58 1.424(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.414(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.416(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.398(5) . ?
C61 C66 1.398(5) . ?
C62 C63 1.393(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C73 C74 1.512(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.387(5) . ?
C75 C80 1.392(5) . ?
C76 C77 1.384(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.384(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.389(4) . ?
C81 C82 1.397(5) . ?
C82 C83 1.388(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.381(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.380(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
O1W H11W 0.9063 . ?
O1W H12W 0.7607 . ?
O2W H21W 0.9920 . ?
O2W H22W 0.8850 . ?
O3W H31W 0.9127 . ?
O3W H32W 0.8526 . ?

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 P2 84.02(7) . . ?
N1 Pd1 Cl1 172.03(7) . . ?
P2 Pd1 Cl1 88.64(3) . . ?
N1 Pd1 P1 100.39(7) . . ?
P2 Pd1 P1 174.03(3) . . ?
Cl1 Pd1 P1 87.16(3) . . ?
C1 Fe1 C6 108.78(13) . . ?
C1 Fe1 C7 104.43(13) . . ?
C6 Fe1 C7 41.63(12) . . ?
C1 Fe1 C2 41.94(13) . . ?
C6 Fe1 C2 139.19(14) . . ?
C7 Fe1 C2 108.35(14) . . ?
C1 Fe1 C10 142.52(13) . . ?
C6 Fe1 C10 41.71(13) . . ?
C7 Fe1 C10 69.40(14) . . ?
C2 Fe1 C10 174.98(13) . . ?
C1 Fe1 C5 41.07(13) . . ?
C6 Fe1 C5 108.59(13) . . ?
C7 Fe1 C5 132.66(13) . . ?
C2 Fe1 C5 69.28(13) . . ?
C10 Fe1 C5 115.62(13) . . ?
C1 Fe1 C3 69.12(13) . . ?
C6 Fe1 C3 176.76(13) . . ?
C7 Fe1 C3 140.80(14) . . ?
C2 Fe1 C3 40.64(14) . . ?
C10 Fe1 C3 138.89(15) . . ?
C5 Fe1 C3 68.19(13) . . ?
C1 Fe1 C8 131.30(14) . . ?
C6 Fe1 C8 68.99(12) . . ?
C7 Fe1 C8 40.39(13) . . ?
C2 Fe1 C8 107.00(13) . . ?
C10 Fe1 C8 68.29(13) . . ?
C5 Fe1 C8 171.65(14) . . ?
C3 Fe1 C8 114.25(14) . . ?
C1 Fe1 C4 68.56(13) . . ?
C6 Fe1 C4 136.86(14) . . ?
C7 Fe1 C4 172.54(14) . . ?
C2 Fe1 C4 68.45(14) . . ?
C10 Fe1 C4 114.34(14) . . ?
C5 Fe1 C4 40.17(13) . . ?
C3 Fe1 C4 40.34(14) . . ?
C8 Fe1 C4 146.45(14) . . ?
C1 Fe1 C9 171.30(14) . . ?
C6 Fe1 C9 69.03(13) . . ?
C7 Fe1 C9 68.14(14) . . ?
C2 Fe1 C9 134.60(13) . . ?
C10 Fe1 C9 40.55(12) . . ?
C5 Fe1 C9 147.50(14) . . ?
C3 Fe1 C9 113.43(14) . . ?
C8 Fe1 C9 40.03(14) . . ?
C4 Fe1 C9 119.05(14) . . ?
C6 P1 C17 102.00(15) . . ?
C6 P1 C11 106.43(14) . . ?
C17 P1 C11 106.13(15) . . ?
C6 P1 Pd1 118.14(10) . . ?
C17 P1 Pd1 115.34(11) . . ?
C11 P1 Pd1 107.88(10) . . ?
C31 P2 C25 105.64(16) . . ?
C31 P2 C24 105.15(15) . . ?
C25 P2 C24 107.65(15) . . ?
C31 P2 Pd1 113.49(12) . . ?
C25 P2 Pd1 122.09(11) . . ?
C24 P2 Pd1 101.44(11) . . ?
C1 N1 C23 108.2(2) . . ?
C1 N1 Pd1 119.29(19) . . ?
C23 N1 Pd1 111.60(18) . . ?
C1 N1 H1N 102.9 . . ?
C23 N1 H1N 108.2 . . ?
Pd1 N1 H1N 105.8 . . ?
C5 C1 C2 108.2(3) . . ?
C5 C1 N1 126.2(3) . . ?
C2 C1 N1 125.4(3) . . ?
C5 C1 Fe1 71.38(18) . . ?
C2 C1 Fe1 70.31(18) . . ?
N1 C1 Fe1 127.3(2) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 Fe1 70.89(19) . . ?
C1 C2 Fe1 67.75(18) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 126.4 . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 Fe1 68.47(19) . . ?
C4 C3 Fe1 70.38(19) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 Fe1 68.76(18) . . ?
C3 C4 Fe1 69.27(19) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 127.6 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Fe1 71.07(19) . . ?
C1 C5 Fe1 67.55(18) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 127.0 . . ?
C7 C6 C10 106.8(3) . . ?
C7 C6 P1 124.1(2) . . ?
C10 C6 P1 128.2(2) . . ?
C7 C6 Fe1 69.38(17) . . ?
C10 C6 Fe1 70.01(17) . . ?
P1 C6 Fe1 117.42(15) . . ?
C8 C7 C6 108.6(3) . . ?
C8 C7 Fe1 71.35(19) . . ?
C6 C7 Fe1 68.99(18) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 Fe1 68.26(18) . . ?
C9 C8 Fe1 70.43(19) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 127.2 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.54(19) . . ?
C10 C9 Fe1 68.44(18) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 127.7 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 71.01(18) . . ?
C6 C10 Fe1 68.28(17) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P1 118.7(3) . . ?
C12 C11 P1 122.0(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 119.5(3) . . ?
C22 C17 P1 120.6(3) . . ?
C18 C17 P1 119.7(2) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 N1 109.8(3) . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N1 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 P2 105.5(2) . . ?
C23 C24 H24A 110.6 . . ?
P2 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
P2 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C30 C25 C26 119.3(3) . . ?
C30 C25 P2 120.8(3) . . ?
C26 C25 P2 119.9(3) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C32 C31 C36 119.3(3) . . ?
C32 C31 P2 121.8(3) . . ?
C36 C31 P2 118.9(3) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
N2 Pd2 P4 83.87(7) . . ?
N2 Pd2 Cl2 171.49(7) . . ?
P4 Pd2 Cl2 87.73(3) . . ?
N2 Pd2 P3 101.31(7) . . ?
P4 Pd2 P3 174.62(3) . . ?
Cl2 Pd2 P3 87.12(3) . . ?
C51 Fe2 C56 109.53(13) . . ?
C51 Fe2 C57 105.74(12) . . ?
C56 Fe2 C57 41.81(13) . . ?
C51 Fe2 C52 41.79(13) . . ?
C56 Fe2 C52 138.63(13) . . ?
C57 Fe2 C52 107.70(13) . . ?
C51 Fe2 C60 142.34(14) . . ?
C56 Fe2 C60 41.54(13) . . ?
C57 Fe2 C60 69.48(13) . . ?
C52 Fe2 C60 175.07(14) . . ?
C51 Fe2 C55 41.15(13) . . ?
C56 Fe2 C55 110.03(13) . . ?
C57 Fe2 C55 134.82(13) . . ?
C52 Fe2 C55 69.43(14) . . ?
C60 Fe2 C55 115.46(14) . . ?
C51 Fe2 C53 69.05(13) . . ?
C56 Fe2 C53 178.43(14) . . ?
C57 Fe2 C53 138.87(15) . . ?
C52 Fe2 C53 40.65(13) . . ?
C60 Fe2 C53 139.35(13) . . ?
C55 Fe2 C53 68.49(14) . . ?
C51 Fe2 C54 68.62(13) . . ?
C56 Fe2 C54 139.05(14) . . ?
C57 Fe2 C54 174.35(13) . . ?
C52 Fe2 C54 68.26(14) . . ?
C60 Fe2 C54 114.84(14) . . ?
C55 Fe2 C54 40.64(13) . . ?
C53 Fe2 C54 40.07(15) . . ?
C51 Fe2 C58 132.93(13) . . ?
C56 Fe2 C58 69.37(13) . . ?
C57 Fe2 C58 40.85(12) . . ?
C52 Fe2 C58 106.79(14) . . ?
C60 Fe2 C58 68.38(13) . . ?
C55 Fe2 C58 173.92(13) . . ?
C53 Fe2 C58 112.04(14) . . ?
C54 Fe2 C58 143.26(14) . . ?
C51 Fe2 C59 173.00(14) . . ?
C56 Fe2 C59 68.90(13) . . ?
C57 Fe2 C59 68.37(13) . . ?
C52 Fe2 C59 135.11(14) . . ?
C60 Fe2 C59 40.37(14) . . ?
C55 Fe2 C59 145.81(14) . . ?
C53 Fe2 C59 112.59(14) . . ?
C54 Fe2 C59 117.26(13) . . ?
C58 Fe2 C59 40.09(13) . . ?
C56 P3 C67A 109.3(4) . . ?
C56 P3 C61 104.57(14) . . ?
C67A P3 C61 105.7(4) . . ?
C56 P3 C67 101.1(3) . . ?
C61 P3 C67 103.6(2) . . ?
C56 P3 Pd2 117.04(10) . . ?
C67A P3 Pd2 106.3(3) . . ?
C61 P3 Pd2 113.40(10) . . ?
C67 P3 Pd2 115.4(3) . . ?
C75 P4 C74 107.84(16) . . ?
C75 P4 C81 107.73(15) . . ?
C74 P4 C81 105.57(15) . . ?
C75 P4 Pd2 117.74(10) . . ?
C74 P4 Pd2 102.14(11) . . ?
C81 P4 Pd2 114.80(11) . . ?
C51 N2 C73 107.2(2) . . ?
C51 N2 Pd2 122.2(2) . . ?
C73 N2 Pd2 111.32(19) . . ?
C51 N2 H2N 108.0 . . ?
C73 N2 H2N 108.6 . . ?
Pd2 N2 H2N 98.6 . . ?
C55 C51 C52 108.8(3) . . ?
C55 C51 N2 126.5(3) . . ?
C52 C51 N2 124.6(3) . . ?
C55 C51 Fe2 71.38(18) . . ?
C52 C51 Fe2 70.70(17) . . ?
N2 C51 Fe2 127.2(2) . . ?
C53 C52 C51 106.8(3) . . ?
C53 C52 Fe2 70.39(19) . . ?
C51 C52 Fe2 67.51(17) . . ?
C53 C52 H52 126.6 . . ?
C51 C52 H52 126.6 . . ?
Fe2 C52 H52 127.0 . . ?
C54 C53 C52 108.6(3) . . ?
C54 C53 Fe2 70.20(19) . . ?
C52 C53 Fe2 68.96(18) . . ?
C54 C53 H53 125.7 . . ?
C52 C53 H53 125.7 . . ?
Fe2 C53 H53 126.7 . . ?
C53 C54 C55 108.9(3) . . ?
C53 C54 Fe2 69.73(19) . . ?
C55 C54 Fe2 69.08(18) . . ?
C53 C54 H54 125.6 . . ?
C55 C54 H54 125.6 . . ?
Fe2 C54 H54 127.2 . . ?
C51 C55 C54 106.9(3) . . ?
C51 C55 Fe2 67.47(17) . . ?
C54 C55 Fe2 70.29(19) . . ?
C51 C55 H55 126.6 . . ?
C54 C55 H55 126.6 . . ?
Fe2 C55 H55 127.2 . . ?
C60 C56 C57 107.0(3) . . ?
C60 C56 P3 128.7(3) . . ?
C57 C56 P3 123.7(2) . . ?
C60 C56 Fe2 70.10(18) . . ?
C57 C56 Fe2 69.33(17) . . ?
P3 C56 Fe2 118.75(15) . . ?
C58 C57 C56 108.1(3) . . ?
C58 C57 Fe2 70.98(18) . . ?
C56 C57 Fe2 68.85(17) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 125.8 . . ?
C59 C58 C57 108.0(3) . . ?
C59 C58 Fe2 70.24(19) . . ?
C57 C58 Fe2 68.16(17) . . ?
C59 C58 H58 126.0 . . ?
C57 C58 H58 126.0 . . ?
Fe2 C58 H58 127.2 . . ?
C58 C59 C60 108.9(3) . . ?
C58 C59 Fe2 69.66(18) . . ?
C60 C59 Fe2 68.75(18) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 H59 125.6 . . ?
Fe2 C59 H59 127.6 . . ?
C59 C60 C56 108.0(3) . . ?
C59 C60 Fe2 70.88(19) . . ?
C56 C60 Fe2 68.35(18) . . ?
C59 C60 H60 126.0 . . ?
C56 C60 H60 126.0 . . ?
Fe2 C60 H60 126.3 . . ?
C62 C61 C66 119.1(3) . . ?
C62 C61 P3 121.5(2) . . ?
C66 C61 P3 119.3(3) . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.1(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
N2 C73 C74 109.9(3) . . ?
N2 C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
N2 C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C74 P4 106.0(2) . . ?
C73 C74 H74A 110.5 . . ?
P4 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
P4 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C76 C75 C80 119.3(3) . . ?
C76 C75 P4 120.4(3) . . ?
C80 C75 P4 120.3(2) . . ?
C77 C76 C75 120.1(4) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C76 120.1(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C80 119.9(4) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C75 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C75 C80 H80 119.8 . . ?
C86 C81 C82 119.6(3) . . ?
C86 C81 P4 118.6(3) . . ?
C82 C81 P4 121.8(3) . . ?
C83 C82 C81 119.7(3) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C84 C83 C82 120.5(4) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.0(3) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 120.1(3) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 P3 120.7(3) . . ?
C72 C67 P3 119.2(3) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A P3 117.9(5) . . ?
C72A C67A P3 121.6(5) . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
H11W O1W H12W 104.3 . . ?
H21W O2W H22W 95.7 . . ?
H31W O3W H32W 102.2 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_mn451
_database_code_depnum_ccdc_archive 'CCDC 2192531'
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 Cl Fe N P2 Pd, F6 Sb, C3 H6 O'
_chemical_formula_sum            'C39 H39 Cl F6 Fe N O P2 Pd Sb'
_chemical_formula_weight         1033.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6187(6)
_cell_length_b                   15.7642(10)
_cell_length_c                   23.9021(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.945(2)
_cell_angle_gamma                90
_cell_volume                     3914.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.717
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            223757
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9004
_reflns_number_gt                8406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0048P)²+6.9766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9004
_refine_ls_number_parameters     532
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41023(2) 0.27710(2) 0.45605(2) 0.01685(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55743(5) 0.38579(3) 0.46479(2) 0.02448(11) Uani 1 1 d . . . . .
Fe1 Fe 0.24925(3) 0.11004(2) 0.33497(2) 0.01983(7) Uani 1 1 d . . . . .
P1 P 0.32894(5) 0.31402(3) 0.35921(2) 0.01761(10) Uani 1 1 d . . . . .
P2 P 0.49069(5) 0.23952(3) 0.54858(2) 0.01828(10) Uani 1 1 d . . . . .
N1 N 0.28103(17) 0.17606(11) 0.45716(7) 0.0189(3) Uani 1 1 d . . . . .
H1N H 0.203247 0.201459 0.444725 0.023 Uiso 1 1 d R U . . .
C1 C 0.2971(2) 0.10574(13) 0.42026(9) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.4078(2) 0.08868(13) 0.39747(9) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.485702 0.120255 0.404333 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3800(2) 0.01531(14) 0.36238(10) 0.0266(5) Uani 1 1 d . . . . .
H3 H 0.435974 -0.010329 0.341039 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2545(2) -0.01296(14) 0.36471(10) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.212534 -0.061041 0.345343 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2021(2) 0.04225(14) 0.40067(9) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.119608 0.037935 0.409993 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2431(2) 0.23383(13) 0.31217(9) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.2983(2) 0.18371(14) 0.27289(9) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.382199 0.190063 0.265394 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2051(3) 0.12323(15) 0.24742(10) 0.0296(5) Uani 1 1 d . . . . .
H8 H 0.215929 0.082020 0.219801 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0933(2) 0.13458(15) 0.27004(10) 0.0287(5) Uani 1 1 d . . . . .
H9 H 0.016258 0.102404 0.260016 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1154(2) 0.20227(14) 0.31038(10) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.056370 0.222816 0.332132 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2214(2) 0.40530(13) 0.35146(9) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.1176(2) 0.41393(15) 0.30543(10) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.101298 0.371419 0.276661 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0377(2) 0.48461(16) 0.30145(12) 0.0329(5) Uani 1 1 d . . . . .
H13 H -0.033376 0.490024 0.270156 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0617(2) 0.54711(16) 0.34307(12) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.006860 0.595223 0.340379 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1655(2) 0.53945(15) 0.38860(11) 0.0309(5) Uani 1 1 d . . . . .
H15 H 0.182442 0.582663 0.416858 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2451(2) 0.46867(14) 0.39304(10) 0.0249(5) Uani 1 1 d . . . . .
H16 H 0.315837 0.463458 0.424498 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4559(2) 0.34095(13) 0.32155(9) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.5723(2) 0.29782(14) 0.33518(10) 0.0260(5) Uani 1 1 d . . . . .
H18 H 0.588107 0.259981 0.366797 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6660(2) 0.30969(15) 0.30278(11) 0.0297(5) Uani 1 1 d . . . . .
H19 H 0.744714 0.279136 0.311775 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6438(2) 0.36622(15) 0.25743(10) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.707682 0.374818 0.235417 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5283(2) 0.41031(15) 0.24413(10) 0.0257(5) Uani 1 1 d . . . . .
H21 H 0.513501 0.449355 0.213183 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4346(2) 0.39764(14) 0.27574(9) 0.0232(4) Uani 1 1 d . . . . .
H22 H 0.355413 0.427621 0.266240 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2801(2) 0.14455(14) 0.51662(9) 0.0228(4) Uani 1 1 d . . . . .
H23A H 0.235473 0.089155 0.514508 0.027 Uiso 1 1 calc R U . . .
H23B H 0.233312 0.185243 0.536419 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4176(2) 0.13508(13) 0.54970(9) 0.0215(4) Uani 1 1 d . . . . .
H24A H 0.464275 0.092486 0.531319 0.026 Uiso 1 1 calc R U . . .
H24B H 0.419077 0.117000 0.589501 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4281(2) 0.30484(14) 0.59912(9) 0.0207(4) Uani 1 1 d . . . . .
C26 C 0.4354(2) 0.39309(14) 0.59444(10) 0.0238(4) Uani 1 1 d . . . . .
H26 H 0.480462 0.417452 0.567963 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3769(2) 0.44511(15) 0.62842(10) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.383379 0.505003 0.625646 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3093(2) 0.41009(16) 0.66623(10) 0.0281(5) Uani 1 1 d . . . . .
H28 H 0.267559 0.445884 0.688731 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3022(2) 0.32275(16) 0.67138(10) 0.0294(5) Uani 1 1 d . . . . .
H29 H 0.256362 0.298914 0.697749 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3615(2) 0.26998(15) 0.63835(10) 0.0254(5) Uani 1 1 d . . . . .
H30 H 0.356920 0.210163 0.642328 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6627(2) 0.22758(13) 0.57089(9) 0.0204(4) Uani 1 1 d . . . . .
C32 C 0.7289(2) 0.24669(13) 0.62592(9) 0.0222(4) Uani 1 1 d . . . . .
H32 H 0.684292 0.269403 0.653121 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8609(2) 0.23230(14) 0.64089(10) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.906422 0.245495 0.678428 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9261(2) 0.19911(16) 0.60176(11) 0.0317(5) Uani 1 1 d . . . . .
H34 H 1.016145 0.189137 0.612469 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8607(3) 0.18023(19) 0.54678(11) 0.0378(6) Uani 1 1 d . . . . .
H35 H 0.905712 0.157234 0.519842 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7293(2) 0.19496(17) 0.53114(10) 0.0325(5) Uani 1 1 d . . . . .
H36 H 0.684588 0.182797 0.493300 0.039 Uiso 1 1 calc R U . . .
O1S O 0.05876(18) 0.28213(12) 0.43333(9) 0.0421(5) Uani 1 1 d . . . . .
C1S C 0.0179(2) 0.33977(16) 0.45774(12) 0.0316(5) Uani 1 1 d . . . . .
C2S C -0.1073(3) 0.3808(2) 0.43261(17) 0.0603(10) Uani 1 1 d . . . . .
H2S1 H -0.142250 0.355941 0.395017 0.091 Uiso 1 1 calc R U . . .
H2S2 H -0.094175 0.441797 0.428417 0.091 Uiso 1 1 calc R U . . .
H2S3 H -0.167966 0.371619 0.457852 0.091 Uiso 1 1 calc R U . . .
C3S C 0.0904(3) 0.3738(2) 0.51296(14) 0.0564(9) Uani 1 1 d . . . . .
H3S1 H 0.173467 0.344685 0.523500 0.085 Uiso 1 1 calc R U . . .
H3S2 H 0.040771 0.364404 0.542719 0.085 Uiso 1 1 calc R U . . .
H3S3 H 0.104764 0.434721 0.509126 0.085 Uiso 1 1 calc R U . . .
Sb1A Sb 0.73776(5) 0.54797(3) 0.13727(3) 0.02340(9) Uani 0.6003(10) 1 d D . P A
1
F1A F 0.7987(13) 0.5425(10) 0.0689(5) 0.0315(7) Uani 0.6003(10) 1 d D . P A 1
F2A F 0.8818(5) 0.6103(2) 0.1714(2) 0.0363(10) Uani 0.6003(10) 1 d D . P A 1
F3A F 0.8275(3) 0.44815(16) 0.16278(11) 0.0334(6) Uani 0.6003(10) 1 d D . P A 1
F4A F 0.5958(3) 0.4802(2) 0.10498(17) 0.0555(9) Uani 0.6003(10) 1 d D . P A 1
F5A F 0.6464(4) 0.6463(2) 0.11172(18) 0.0590(10) Uani 0.6003(10) 1 d D . P A 1
F6A F 0.6802(4) 0.5543(2) 0.20616(15) 0.0515(8) Uani 0.6003(10) 1 d D . P A 1
Sb1B Sb 0.71108(8) 0.55771(5) 0.11856(4) 0.02340(9) Uani 0.3997(10) 1 d D . P A
2
F1B F 0.811(2) 0.5417(15) 0.0634(7) 0.0315(7) Uani 0.3997(10) 1 d D . P A 2
F2B F 0.8605(7) 0.5789(5) 0.1745(3) 0.0477(17) Uani 0.3997(10) 1 d D . P A 2
F3B F 0.7292(8) 0.4421(3) 0.1364(3) 0.081(2) Uani 0.3997(10) 1 d D . P A 2
F4B F 0.5653(4) 0.5354(4) 0.0632(2) 0.0717(18) Uani 0.3997(10) 1 d D . P A 2
F5B F 0.7013(5) 0.6725(3) 0.1006(2) 0.0394(11) Uani 0.3997(10) 1 d D . P A 2
F6B F 0.6139(5) 0.5743(3) 0.1741(2) 0.0467(11) Uani 0.3997(10) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.1059(17) . ?
Pd1 P2 2.2781(6) . ?
Pd1 Cl1 2.2995(5) . ?
Pd1 P1 2.3695(6) . ?
Fe1 C1 1.997(2) . ?
Fe1 C6 2.024(2) . ?
Fe1 C10 2.033(2) . ?
Fe1 C2 2.034(2) . ?
Fe1 C7 2.035(2) . ?
Fe1 C5 2.045(2) . ?
Fe1 C3 2.052(2) . ?
Fe1 C8 2.058(2) . ?
Fe1 C9 2.058(2) . ?
Fe1 C4 2.062(2) . ?
P1 C6 1.808(2) . ?
P1 C17 1.820(2) . ?
P1 C11 1.823(2) . ?
P2 C31 1.804(2) . ?
P2 C25 1.815(2) . ?
P2 C24 1.823(2) . ?
N1 C1 1.448(3) . ?
N1 C23 1.508(3) . ?
N1 H1N 0.9106 . ?
C1 C2 1.420(3) . ?
C1 C5 1.429(3) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.437(3) . ?
C6 C7 1.441(3) . ?
C7 C8 1.417(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.398(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1S C1S 1.208(3) . ?
C1S C3S 1.484(4) . ?
C1S C2S 1.489(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
Sb1A F2A 1.859(4) . ?
Sb1A F5A 1.864(3) . ?
Sb1A F6A 1.874(3) . ?
Sb1A F3A 1.875(3) . ?
Sb1A F4A 1.878(3) . ?
Sb1A F1A 1.879(6) . ?
Sb1B F4B 1.851(5) . ?
Sb1B F5B 1.858(4) . ?
Sb1B F6B 1.861(4) . ?
Sb1B F3B 1.873(4) . ?
Sb1B F1B 1.873(10) . ?
Sb1B F2B 1.881(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P2 84.58(5) . . ?
N1 Pd1 Cl1 174.16(5) . . ?
P2 Pd1 Cl1 89.68(2) . . ?
N1 Pd1 P1 95.25(5) . . ?
P2 Pd1 P1 178.87(2) . . ?
Cl1 Pd1 P1 90.517(19) . . ?
C1 Fe1 C6 107.15(8) . . ?
C1 Fe1 C10 109.53(9) . . ?
C6 Fe1 C10 41.49(9) . . ?
C1 Fe1 C2 41.23(9) . . ?
C6 Fe1 C2 109.45(9) . . ?
C10 Fe1 C2 138.90(9) . . ?
C1 Fe1 C7 135.57(9) . . ?
C6 Fe1 C7 41.59(9) . . ?
C10 Fe1 C7 69.52(10) . . ?
C2 Fe1 C7 109.40(9) . . ?
C1 Fe1 C5 41.39(8) . . ?
C6 Fe1 C5 135.34(9) . . ?
C10 Fe1 C5 109.14(10) . . ?
C2 Fe1 C5 69.31(9) . . ?
C7 Fe1 C5 176.49(9) . . ?
C1 Fe1 C3 68.72(9) . . ?
C6 Fe1 C3 140.34(9) . . ?
C10 Fe1 C3 177.53(10) . . ?
C2 Fe1 C3 40.77(9) . . ?
C7 Fe1 C3 112.95(10) . . ?
C5 Fe1 C3 68.38(10) . . ?
C1 Fe1 C8 175.87(9) . . ?
C6 Fe1 C8 68.95(9) . . ?
C10 Fe1 C8 68.61(10) . . ?
C2 Fe1 C8 137.99(10) . . ?
C7 Fe1 C8 40.51(9) . . ?
C5 Fe1 C8 142.46(9) . . ?
C3 Fe1 C8 113.26(10) . . ?
C1 Fe1 C9 140.44(10) . . ?
C6 Fe1 C9 68.88(9) . . ?
C10 Fe1 C9 40.74(9) . . ?
C2 Fe1 C9 177.70(10) . . ?
C7 Fe1 C9 68.30(10) . . ?
C5 Fe1 C9 112.98(10) . . ?
C3 Fe1 C9 139.74(9) . . ?
C8 Fe1 C9 40.18(10) . . ?
C1 Fe1 C4 68.48(9) . . ?
C6 Fe1 C4 175.40(9) . . ?
C10 Fe1 C4 137.70(10) . . ?
C2 Fe1 C4 68.40(9) . . ?
C7 Fe1 C4 142.67(10) . . ?
C5 Fe1 C4 40.32(9) . . ?
C3 Fe1 C4 40.28(10) . . ?
C8 Fe1 C4 115.45(9) . . ?
C9 Fe1 C4 113.39(9) . . ?
C6 P1 C17 100.68(10) . . ?
C6 P1 C11 105.32(10) . . ?
C17 P1 C11 106.18(10) . . ?
C6 P1 Pd1 118.08(7) . . ?
C17 P1 Pd1 112.52(7) . . ?
C11 P1 Pd1 112.77(7) . . ?
C31 P2 C25 110.52(10) . . ?
C31 P2 C24 108.05(10) . . ?
C25 P2 C24 106.66(10) . . ?
C31 P2 Pd1 117.87(7) . . ?
C25 P2 Pd1 112.53(7) . . ?
C24 P2 Pd1 100.01(7) . . ?
C1 N1 C23 110.27(16) . . ?
C1 N1 Pd1 114.33(13) . . ?
C23 N1 Pd1 113.10(13) . . ?
C1 N1 H1N 110.6 . . ?
C23 N1 H1N 105.7 . . ?
Pd1 N1 H1N 102.3 . . ?
C2 C1 C5 109.02(19) . . ?
C2 C1 N1 126.15(19) . . ?
C5 C1 N1 124.8(2) . . ?
C2 C1 Fe1 70.78(12) . . ?
C5 C1 Fe1 71.11(12) . . ?
N1 C1 Fe1 123.94(14) . . ?
C1 C2 C3 107.01(19) . . ?
C1 C2 Fe1 67.99(12) . . ?
C3 C2 Fe1 70.28(12) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe1 70.24(13) . . ?
C2 C3 Fe1 68.96(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Fe1 69.21(12) . . ?
C3 C4 Fe1 69.48(13) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 106.8(2) . . ?
C4 C5 Fe1 70.46(13) . . ?
C1 C5 Fe1 67.50(12) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Fe1 C5 H5 127.0 . . ?
C10 C6 C7 107.41(19) . . ?
C10 C6 P1 127.71(17) . . ?
C7 C6 P1 124.62(17) . . ?
C10 C6 Fe1 69.62(12) . . ?
C7 C6 Fe1 69.63(12) . . ?
P1 C6 Fe1 121.51(11) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe1 70.62(13) . . ?
C6 C7 Fe1 68.78(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe1 69.91(13) . . ?
C7 C8 Fe1 68.86(13) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 Fe1 69.90(13) . . ?
C10 C9 Fe1 68.69(12) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 127.3 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe1 70.57(13) . . ?
C6 C10 Fe1 68.89(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 119.3(2) . . ?
C12 C11 P1 122.27(17) . . ?
C16 C11 P1 118.43(17) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 119.4(2) . . ?
C18 C17 P1 118.95(16) . . ?
C22 C17 P1 121.39(17) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N1 C23 C24 109.32(17) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 P2 105.68(14) . . ?
C23 C24 H24A 110.6 . . ?
P2 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
P2 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C30 C25 C26 119.2(2) . . ?
C30 C25 P2 121.94(17) . . ?
C26 C25 P2 118.48(17) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.8(2) . . ?
C32 C31 P2 122.66(17) . . ?
C36 C31 P2 117.53(17) . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O1S C1S C3S 122.0(2) . . ?
O1S C1S C2S 120.8(3) . . ?
C3S C1S C2S 117.2(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
F2A Sb1A F5A 91.7(2) . . ?
F2A Sb1A F6A 88.6(2) . . ?
F5A Sb1A F6A 90.05(17) . . ?
F2A Sb1A F3A 89.12(18) . . ?
F5A Sb1A F3A 179.19(16) . . ?
F6A Sb1A F3A 89.75(14) . . ?
F2A Sb1A F4A 177.1(2) . . ?
F5A Sb1A F4A 91.12(18) . . ?
F6A Sb1A F4A 90.68(16) . . ?
F3A Sb1A F4A 88.10(15) . . ?
F2A Sb1A F1A 90.3(5) . . ?
F5A Sb1A F1A 90.2(5) . . ?
F6A Sb1A F1A 178.9(5) . . ?
F3A Sb1A F1A 90.0(5) . . ?
F4A Sb1A F1A 90.4(5) . . ?
F4B Sb1B F5B 91.2(3) . . ?
F4B Sb1B F6B 91.8(2) . . ?
F5B Sb1B F6B 90.9(2) . . ?
F4B Sb1B F3B 90.5(3) . . ?
F5B Sb1B F3B 177.3(3) . . ?
F6B Sb1B F3B 91.1(2) . . ?
F4B Sb1B F1B 89.0(7) . . ?
F5B Sb1B F1B 88.9(7) . . ?
F6B Sb1B F1B 179.1(8) . . ?
F3B Sb1B F1B 89.0(7) . . ?
F4B Sb1B F2B 179.1(3) . . ?
F5B Sb1B F2B 89.4(3) . . ?
F6B Sb1B F2B 88.7(3) . . ?
F3B Sb1B F2B 88.8(3) . . ?
F1B Sb1B F2B 90.4(7) . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.067


