# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_vv10
_database_code_depnum_ccdc_archive 'CCDC 2051933'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 Fe N O2 P S'
_chemical_formula_sum            'C23 H22 Fe N O2 P S'
_chemical_formula_weight         463.29

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'
S S 0.1246 0.1234 '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                   8.8310(5)
_cell_length_b                   9.6737(5)
_cell_length_c                   12.2527(6)
_cell_angle_alpha                99.502(2)
_cell_angle_beta                 95.461(2)
_cell_angle_gamma                91.567(2)
_cell_volume                     1026.69(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            20233
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.541
_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             4736
_reflns_number_gt                4343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-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)+(0.0277P)²+0.6845P] 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         4736
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Fe Fe 0.84171(2) 0.15601(2) 0.85426(2) 0.01093(6) Uani 1 1 d . . . . .
P P 0.74674(4) 0.38052(4) 0.66935(3) 0.01313(8) Uani 1 1 d . . . . .
S S 0.40265(4) -0.03328(4) 0.64524(3) 0.01429(8) Uani 1 1 d . . . . .
O1 O 0.33236(12) 0.01244(12) 0.54680(9) 0.0210(2) Uani 1 1 d . . . . .
O2 O 0.32095(13) -0.02311(12) 0.74154(9) 0.0235(2) Uani 1 1 d . . . . .
N N 0.56145(14) 0.06224(13) 0.67999(10) 0.0153(2) Uani 1 1 d . . . . .
H1N H 0.609054 0.067588 0.624442 0.022(5) Uiso 1 1 d R . . . .
C1 C 0.65192(16) 0.04122(14) 0.77827(11) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.77792(17) -0.04684(14) 0.78438(12) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.819198 -0.101428 0.723380 0.019 Uiso 1 1 calc R U . . .
C3 C 0.83044(18) -0.03793(15) 0.89865(13) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.914205 -0.085108 0.927505 0.022 Uiso 1 1 calc R U . . .
C4 C 0.73604(18) 0.05393(16) 0.96278(12) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.745245 0.077568 1.041588 0.023 Uiso 1 1 calc R U . . .
C5 C 0.62588(17) 0.10382(15) 0.88809(12) 0.0163(3) Uani 1 1 d . . . . .
H5 H 0.548935 0.167326 0.907807 0.020 Uiso 1 1 calc R U . . .
C6 C 0.87570(16) 0.32536(14) 0.77655(12) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.99026(17) 0.22425(15) 0.75519(13) 0.0176(3) Uani 1 1 d . . . . .
H7 H 1.009918 0.176665 0.684052 0.021 Uiso 1 1 calc R U . . .
C8 C 1.06935(17) 0.20751(16) 0.85892(14) 0.0209(3) Uani 1 1 d . . . . .
H8 H 1.151119 0.147540 0.868894 0.025 Uiso 1 1 calc R U . . .
C9 C 1.00415(18) 0.29647(15) 0.94475(13) 0.0205(3) Uani 1 1 d . . . . .
H9 H 1.034665 0.306001 1.022189 0.025 Uiso 1 1 calc R U . . .
C10 C 0.88509(17) 0.36892(14) 0.89463(12) 0.0160(3) Uani 1 1 d . . . . .
H10 H 0.822604 0.434868 0.933030 0.019 Uiso 1 1 calc R U . . .
C11 C 0.85566(16) 0.53013(14) 0.63625(12) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.98590(17) 0.59321(16) 0.69965(13) 0.0180(3) Uani 1 1 d . . . . .
H12 H 1.025085 0.556999 0.763619 0.022 Uiso 1 1 calc R U . . .
C13 C 1.05967(18) 0.70904(17) 0.67038(14) 0.0231(3) Uani 1 1 d . . . . .
H13 H 1.148219 0.751701 0.714519 0.028 Uiso 1 1 calc R U . . .
C14 C 1.00333(19) 0.76187(17) 0.57653(15) 0.0247(3) Uani 1 1 d . . . . .
H14 H 1.053378 0.840662 0.556309 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8741(2) 0.69948(17) 0.51248(14) 0.0240(3) Uani 1 1 d . . . . .
H15 H 0.835198 0.735920 0.448540 0.029 Uiso 1 1 calc R U . . .
C16 C 0.80111(18) 0.58372(16) 0.54149(13) 0.0190(3) Uani 1 1 d . . . . .
H16 H 0.713393 0.540625 0.496546 0.023 Uiso 1 1 calc R U . . .
C17 C 0.60809(16) 0.47387(15) 0.75415(12) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.63836(17) 0.60757(15) 0.81661(12) 0.0165(3) Uani 1 1 d . . . . .
H18 H 0.734773 0.653675 0.816780 0.020 Uiso 1 1 calc R U . . .
C19 C 0.52945(19) 0.67415(16) 0.87854(13) 0.0216(3) Uani 1 1 d . . . . .
H19 H 0.551320 0.765565 0.920174 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3888(2) 0.60742(17) 0.87970(15) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.314167 0.652939 0.922035 0.031 Uiso 1 1 calc R U . . .
C21 C 0.35758(19) 0.47451(18) 0.81906(17) 0.0292(4) Uani 1 1 d . . . . .
H21 H 0.261824 0.428032 0.820585 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46600(18) 0.40832(16) 0.75565(15) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.442839 0.317651 0.713034 0.027 Uiso 1 1 calc R U . . .
C23 C 0.45398(19) -0.20770(16) 0.60783(13) 0.0211(3) Uani 1 1 d . . . . .
H23A H 0.506846 -0.239381 0.672657 0.032 Uiso 1 1 calc R U . . .
H23B H 0.521532 -0.213289 0.548402 0.032 Uiso 1 1 calc R U . . .
H23C H 0.362195 -0.267698 0.581567 0.032 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
Fe C7 2.0373(14) . ?
Fe C3 2.0402(14) . ?
Fe C1 2.0418(14) . ?
Fe C2 2.0480(14) . ?
Fe C8 2.0510(15) . ?
Fe C10 2.0537(14) . ?
Fe C6 2.0551(14) . ?
Fe C5 2.0558(14) . ?
Fe C9 2.0559(15) . ?
Fe C4 2.0574(14) . ?
P C6 1.8129(15) . ?
P C11 1.8374(14) . ?
P C17 1.8404(15) . ?
S O2 1.4319(11) . ?
S O1 1.4437(11) . ?
S N 1.6394(12) . ?
S C23 1.7575(16) . ?
N C1 1.4269(18) . ?
N H1N 0.8411 . ?
C1 C2 1.424(2) . ?
C1 C5 1.424(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.432(2) . ?
C6 C7 1.438(2) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(2) . ?
C17 C18 1.395(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C7 Fe C3 126.54(6) . . ?
C7 Fe C1 117.64(6) . . ?
C3 Fe C1 68.25(6) . . ?
C7 Fe C2 106.32(6) . . ?
C3 Fe C2 40.66(6) . . ?
C1 Fe C2 40.74(6) . . ?
C7 Fe C8 40.84(6) . . ?
C3 Fe C8 105.66(6) . . ?
C1 Fe C8 149.75(6) . . ?
C2 Fe C8 115.19(6) . . ?
C7 Fe C10 68.66(6) . . ?
C3 Fe C10 150.72(6) . . ?
C1 Fe C10 131.23(6) . . ?
C2 Fe C10 168.37(6) . . ?
C8 Fe C10 68.42(6) . . ?
C7 Fe C6 41.15(6) . . ?
C3 Fe C6 165.99(6) . . ?
C1 Fe C6 109.48(6) . . ?
C2 Fe C6 128.69(6) . . ?
C8 Fe C6 68.94(6) . . ?
C10 Fe C6 40.80(6) . . ?
C7 Fe C5 152.13(6) . . ?
C3 Fe C5 68.47(6) . . ?
C1 Fe C5 40.67(6) . . ?
C2 Fe C5 68.70(6) . . ?
C8 Fe C5 166.74(6) . . ?
C10 Fe C5 110.48(6) . . ?
C6 Fe C5 119.50(6) . . ?
C7 Fe C9 68.47(6) . . ?
C3 Fe C9 116.23(6) . . ?
C1 Fe C9 169.22(6) . . ?
C2 Fe C9 148.72(6) . . ?
C8 Fe C9 40.51(7) . . ?
C10 Fe C9 40.61(6) . . ?
C6 Fe C9 68.66(6) . . ?
C5 Fe C9 130.16(6) . . ?
C7 Fe C4 165.29(6) . . ?
C3 Fe C4 40.76(6) . . ?
C1 Fe C4 68.05(6) . . ?
C2 Fe C4 68.47(6) . . ?
C8 Fe C4 127.59(6) . . ?
C10 Fe C4 118.97(6) . . ?
C6 Fe C4 152.53(6) . . ?
C5 Fe C4 40.42(6) . . ?
C9 Fe C4 108.37(6) . . ?
C6 P C11 101.54(7) . . ?
C6 P C17 100.73(7) . . ?
C11 P C17 100.18(6) . . ?
O2 S O1 118.97(7) . . ?
O2 S N 107.84(7) . . ?
O1 S N 105.63(6) . . ?
O2 S C23 108.89(8) . . ?
O1 S C23 108.06(7) . . ?
N S C23 106.83(7) . . ?
C1 N S 117.23(9) . . ?
C1 N H1N 115.8 . . ?
S N H1N 111.7 . . ?
C2 C1 C5 108.82(13) . . ?
C2 C1 N 126.77(13) . . ?
C5 C1 N 124.39(13) . . ?
C2 C1 Fe 69.86(8) . . ?
C5 C1 Fe 70.19(8) . . ?
N C1 Fe 127.34(9) . . ?
C3 C2 C1 107.26(13) . . ?
C3 C2 Fe 69.38(8) . . ?
C1 C2 Fe 69.40(8) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.4 . . ?
C2 C3 C4 108.43(13) . . ?
C2 C3 Fe 69.97(8) . . ?
C4 C3 Fe 70.27(8) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 125.6 . . ?
C5 C4 C3 108.02(13) . . ?
C5 C4 Fe 69.73(8) . . ?
C3 C4 Fe 68.97(8) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.47(13) . . ?
C4 C5 Fe 69.85(8) . . ?
C1 C5 Fe 69.14(8) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 106.98(13) . . ?
C10 C6 P 128.80(11) . . ?
C7 C6 P 124.22(11) . . ?
C10 C6 Fe 69.55(8) . . ?
C7 C6 Fe 68.76(8) . . ?
P C6 Fe 126.25(7) . . ?
C8 C7 C6 108.44(14) . . ?
C8 C7 Fe 70.10(8) . . ?
C6 C7 Fe 70.09(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 125.6 . . ?
C9 C8 C7 107.90(13) . . ?
C9 C8 Fe 69.93(9) . . ?
C7 C8 Fe 69.06(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.27(13) . . ?
C8 C9 Fe 69.56(8) . . ?
C10 C9 Fe 69.62(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.41(13) . . ?
C9 C10 Fe 69.78(8) . . ?
C6 C10 Fe 69.65(8) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.4 . . ?
C12 C11 C16 118.73(13) . . ?
C12 C11 P 124.34(11) . . ?
C16 C11 P 116.92(11) . . ?
C11 C12 C13 120.76(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.84(15) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.90(14) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.18(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.58(15) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.43(14) . . ?
C22 C17 P 118.53(11) . . ?
C18 C17 P 123.04(11) . . ?
C19 C18 C17 120.87(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.09(15) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.72(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.25(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.62(15) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
S C23 H23A 109.5 . . ?
S C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.057

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

data_vv31
_database_code_depnum_ccdc_archive 'CCDC 2051936'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 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         'C46 H44 Cl2 Fe2 N2 O4 P2 Pd S2'
_chemical_formula_sum            'C46 H44 Cl2 Fe2 N2 O4 P2 Pd S2'
_chemical_formula_weight         1103.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.8684(8)
_cell_length_b                   11.2935(10)
_cell_length_c                   12.1215(11)
_cell_angle_alpha                101.103(2)
_cell_angle_beta                 93.464(2)
_cell_angle_gamma                105.757(2)
_cell_volume                     1138.35(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      72.28

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    11.166
_shelx_estimated_absorpt_T_min   0.098
_shelx_estimated_absorpt_T_max   0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            22389
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.743
_diffrn_reflns_theta_max         72.275
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4447
_reflns_number_gt                4157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+0.6685P] 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         4447
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.500000 0.500000 0.500000 0.02331(11) Uani 1 2 d S . P . .
Cl Cl 0.75131(9) 0.55002(7) 0.58995(8) 0.0456(2) Uani 1 1 d . . . . .
Fe Fe 0.74962(5) 0.25504(4) 0.28122(3) 0.02564(13) Uani 1 1 d . . . . .
P P 0.49154(8) 0.28860(6) 0.48081(5) 0.02356(16) Uani 1 1 d . . . . .
S S 1.14266(8) 0.34904(7) 0.05678(6) 0.03155(17) Uani 1 1 d . . . . .
O1 O 1.0328(3) 0.3042(2) -0.04433(18) 0.0391(5) Uani 1 1 d . . . . .
O2 O 1.2785(3) 0.3035(3) 0.0647(2) 0.0452(6) Uani 1 1 d . . . . .
N N 1.0463(3) 0.3130(3) 0.1618(2) 0.0349(6) Uani 1 1 d . . . . .
H1N H 1.103031 0.338845 0.220324 0.042 Uiso 1 1 d R U . . .
C1 C 0.8898(4) 0.3217(3) 0.1671(2) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.8400(4) 0.4209(3) 0.2311(3) 0.0364(7) Uani 1 1 d . . . . .
H2 H 0.906233 0.497458 0.277178 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6718(4) 0.3836(4) 0.2129(3) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.605651 0.431152 0.245201 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6200(4) 0.2629(4) 0.1380(3) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.513349 0.216189 0.111705 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7544(4) 0.2241(4) 0.1094(2) 0.0387(7) Uani 1 1 d . . . . .
H5 H 0.754200 0.147329 0.060719 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6492(3) 0.2316(3) 0.4267(2) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.6249(3) 0.1120(3) 0.3495(2) 0.0295(6) Uani 1 1 d . . . . .
H7 H 0.525437 0.053891 0.318153 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7730(4) 0.0957(3) 0.3284(3) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.790307 0.024800 0.280187 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8919(3) 0.2025(3) 0.3909(2) 0.0301(6) Uani 1 1 d . . . . .
H9 H 1.002373 0.214924 0.392563 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8181(3) 0.2882(3) 0.4510(2) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.870323 0.368119 0.498595 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4830(3) 0.2608(3) 0.6232(2) 0.0271(5) Uani 1 1 d . . . . .
C12 C 0.3615(4) 0.2898(3) 0.6815(2) 0.0335(6) Uani 1 1 d . . . . .
H12 H 0.288505 0.322931 0.646135 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3471(4) 0.2707(3) 0.7899(3) 0.0386(7) Uani 1 1 d . . . . .
H13 H 0.263946 0.290163 0.828661 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4543(4) 0.2230(3) 0.8423(3) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.444162 0.209277 0.916770 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5760(4) 0.1956(3) 0.7856(3) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.649735 0.163845 0.821864 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5910(4) 0.2141(3) 0.6760(2) 0.0317(6) Uani 1 1 d . . . . .
H16 H 0.674550 0.194965 0.637510 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3212(3) 0.1674(3) 0.3981(2) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.2365(3) 0.0656(3) 0.4403(2) 0.0298(6) Uani 1 1 d . . . . .
H18 H 0.258303 0.063530 0.517523 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1203(4) -0.0325(3) 0.3696(3) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.062157 -0.100910 0.399070 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0885(4) -0.0316(3) 0.2569(3) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.010936 -0.100142 0.208603 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1703(3) 0.0699(3) 0.2145(2) 0.0332(6) Uani 1 1 d . . . . .
H21 H 0.148212 0.070895 0.137021 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2845(3) 0.1702(3) 0.2846(2) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.337664 0.240611 0.255605 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2105(5) 0.5141(4) 0.0819(3) 0.0467(8) Uani 1 1 d . . . . .
H23A H 1.267693 0.539152 0.019494 0.070 Uiso 1 1 calc R U . . .
H23B H 1.281370 0.546563 0.153049 0.070 Uiso 1 1 calc R U . . .
H23C H 1.120480 0.548628 0.087204 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl 2.2936(7) . ?
Pd Cl 2.2936(7) 2_666 ?
Pd P 2.3338(7) 2_666 ?
Pd P 2.3338(7) . ?
Fe C1 2.032(3) . ?
Fe C7 2.043(3) . ?
Fe C10 2.043(3) . ?
Fe C8 2.048(3) . ?
Fe C5 2.050(3) . ?
Fe C2 2.050(3) . ?
Fe C3 2.052(3) . ?
Fe C4 2.053(3) . ?
Fe C6 2.053(3) . ?
Fe C9 2.054(3) . ?
P C6 1.799(3) . ?
P C11 1.815(3) . ?
P C17 1.824(3) . ?
S O1 1.434(2) . ?
S O2 1.437(2) . ?
S N 1.630(2) . ?
S C23 1.754(4) . ?
N C1 1.422(4) . ?
N H1N 0.7997 . ?
C1 C2 1.424(5) . ?
C1 C5 1.424(5) . ?
C2 C3 1.427(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C6 C10 1.446(4) . ?
C7 C8 1.407(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
Cl Pd Cl 180.0 . 2_666 ?
Cl Pd P 92.67(3) . 2_666 ?
Cl Pd P 87.33(3) 2_666 2_666 ?
Cl Pd P 87.33(3) . . ?
Cl Pd P 92.67(3) 2_666 . ?
P Pd P 180.0 2_666 . ?
C1 Fe C7 152.18(13) . . ?
C1 Fe C10 124.74(12) . . ?
C7 Fe C10 69.00(12) . . ?
C1 Fe C8 117.35(12) . . ?
C7 Fe C8 40.23(12) . . ?
C10 Fe C8 68.55(12) . . ?
C1 Fe C5 40.85(13) . . ?
C7 Fe C5 118.96(14) . . ?
C10 Fe C5 161.87(12) . . ?
C8 Fe C5 106.22(14) . . ?
C1 Fe C2 40.84(13) . . ?
C7 Fe C2 166.34(12) . . ?
C10 Fe C2 107.08(13) . . ?
C8 Fe C2 151.90(13) . . ?
C5 Fe C2 68.89(14) . . ?
C1 Fe C3 68.27(12) . . ?
C7 Fe C3 129.11(13) . . ?
C10 Fe C3 120.84(13) . . ?
C8 Fe C3 165.18(14) . . ?
C5 Fe C3 68.39(14) . . ?
C2 Fe C3 40.70(13) . . ?
C1 Fe C4 68.12(12) . . ?
C7 Fe C4 109.49(14) . . ?
C10 Fe C4 156.22(13) . . ?
C8 Fe C4 126.60(15) . . ?
C5 Fe C4 40.40(13) . . ?
C2 Fe C4 68.49(15) . . ?
C3 Fe C4 40.59(16) . . ?
C1 Fe C6 163.93(12) . . ?
C7 Fe C6 41.21(11) . . ?
C10 Fe C6 41.35(11) . . ?
C8 Fe C6 68.70(12) . . ?
C5 Fe C6 154.70(13) . . ?
C2 Fe C6 127.38(12) . . ?
C3 Fe C6 109.90(12) . . ?
C4 Fe C6 121.65(12) . . ?
C1 Fe C9 105.60(12) . . ?
C7 Fe C9 67.97(12) . . ?
C10 Fe C9 40.65(11) . . ?
C8 Fe C9 40.35(13) . . ?
C5 Fe C9 124.37(13) . . ?
C2 Fe C9 118.18(13) . . ?
C3 Fe C9 154.08(14) . . ?
C4 Fe C9 162.52(14) . . ?
C6 Fe C9 68.69(11) . . ?
C6 P C11 106.05(12) . . ?
C6 P C17 100.35(12) . . ?
C11 P C17 103.92(13) . . ?
C6 P Pd 121.02(10) . . ?
C11 P Pd 104.85(9) . . ?
C17 P Pd 118.94(9) . . ?
O1 S O2 119.59(15) . . ?
O1 S N 107.58(14) . . ?
O2 S N 105.81(13) . . ?
O1 S C23 108.44(16) . . ?
O2 S C23 107.54(18) . . ?
N S C23 107.29(17) . . ?
C1 N S 120.8(2) . . ?
C1 N H1N 115.3 . . ?
S N H1N 110.7 . . ?
N C1 C2 128.0(3) . . ?
N C1 C5 123.0(3) . . ?
C2 C1 C5 109.0(3) . . ?
N C1 Fe 123.5(2) . . ?
C2 C1 Fe 70.28(17) . . ?
C5 C1 Fe 70.25(17) . . ?
C1 C2 C3 107.0(3) . . ?
C1 C2 Fe 68.88(17) . . ?
C3 C2 Fe 69.71(19) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe C2 H2 126.5 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe 69.76(19) . . ?
C2 C3 Fe 69.59(18) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe 69.67(17) . . ?
C3 C4 Fe 69.66(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 Fe 69.93(17) . . ?
C1 C5 Fe 68.90(16) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 106.5(2) . . ?
C7 C6 P 123.8(2) . . ?
C10 C6 P 129.7(2) . . ?
C7 C6 Fe 69.01(15) . . ?
C10 C6 Fe 68.95(15) . . ?
P C6 Fe 128.23(14) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe 70.08(17) . . ?
C6 C7 Fe 69.78(16) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.5(3) . . ?
C7 C8 Fe 69.69(17) . . ?
C9 C8 Fe 70.06(17) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe 69.58(17) . . ?
C10 C9 Fe 69.26(15) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Fe 70.10(16) . . ?
C6 C10 Fe 69.70(15) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.6 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P 123.3(2) . . ?
C12 C11 P 117.2(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 P 122.2(2) . . ?
C22 C17 P 118.5(2) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
S C23 H23A 109.5 . . ?
S C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         1.557
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_vv20
_database_code_depnum_ccdc_archive 'CCDC 2051938'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 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         'C32 H33 Fe N2 O2 P Pd S'
_chemical_formula_sum            'C32 H33 Fe N2 O2 P Pd S'
_chemical_formula_weight         702.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.4617(5)
_cell_length_b                   13.7207(5)
_cell_length_c                   15.3668(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.0620(10)
_cell_angle_gamma                90
_cell_volume                     2831.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9632
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.312
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            43435
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6491
_reflns_number_gt                5955
_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 vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+2.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00438(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6491
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.27788(2) 0.74940(2) 0.31265(2) 0.00872(5) Uani 1 1 d . . . . .
Fe Fe -0.00591(2) 0.85131(2) 0.30609(2) 0.01141(6) Uani 1 1 d . . . . .
N1 N 0.14648(10) 0.71198(9) 0.23227(8) 0.0110(2) Uani 1 1 d . . . . .
N2 N 0.36301(10) 0.75663(9) 0.19891(8) 0.0122(3) Uani 1 1 d . . . . .
P P 0.19017(3) 0.75478(3) 0.43302(2) 0.00888(8) Uani 1 1 d . . . . .
S S 0.11727(3) 0.59919(3) 0.23146(2) 0.01279(8) Uani 1 1 d . . . . .
O1 O 0.20737(9) 0.54463(9) 0.25347(8) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.03313(9) 0.57654(9) 0.28157(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.07094(11) 0.78140(11) 0.21460(9) 0.0111(3) Uani 1 1 d . . . . .
C2 C -0.03445(12) 0.76817(12) 0.19715(10) 0.0141(3) Uani 1 1 d . . . . .
H2 H -0.068679 0.707577 0.194562 0.017 Uiso 1 1 calc R U . . .
C3 C -0.07861(13) 0.86199(13) 0.18439(10) 0.0177(3) Uani 1 1 d . . . . .
H3 H -0.147449 0.874609 0.171351 0.021 Uiso 1 1 calc R U . . .
C4 C -0.00258(13) 0.93312(12) 0.19443(10) 0.0175(3) Uani 1 1 d . . . . .
H4 H -0.011732 1.001574 0.189211 0.021 Uiso 1 1 calc R U . . .
C5 C 0.09045(12) 0.88455(12) 0.21377(10) 0.0139(3) Uani 1 1 d . . . . .
H5 H 0.153613 0.914874 0.224177 0.017 Uiso 1 1 calc R U . . .
C6 C 0.06604(11) 0.80672(12) 0.41974(9) 0.0121(3) Uani 1 1 d . . . . .
C7 C -0.02893(12) 0.75977(13) 0.40584(11) 0.0166(3) Uani 1 1 d . . . . .
H7 H -0.040145 0.691572 0.400858 0.020 Uiso 1 1 calc R U . . .
C8 C -0.10367(13) 0.83390(14) 0.40081(11) 0.0213(4) Uani 1 1 d . . . . .
H8 H -0.173408 0.823137 0.392506 0.026 Uiso 1 1 calc R U . . .
C9 C -0.05675(13) 0.92606(14) 0.41023(11) 0.0207(4) Uani 1 1 d . . . . .
H9 H -0.089306 0.987525 0.409057 0.025 Uiso 1 1 calc R U . . .
C10 C 0.04785(12) 0.91023(12) 0.42176(10) 0.0155(3) Uani 1 1 d . . . . .
H10 H 0.097285 0.959492 0.429475 0.019 Uiso 1 1 calc R U . . .
C11 C 0.17975(12) 0.63456(11) 0.48153(10) 0.0122(3) Uani 1 1 d . . . . .
C12 C 0.10430(12) 0.60920(12) 0.53496(10) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.049332 0.651774 0.539884 0.019 Uiso 1 1 calc R U . . .
C13 C 0.10910(14) 0.52178(13) 0.58113(11) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.057184 0.504420 0.616940 0.024 Uiso 1 1 calc R U . . .
C14 C 0.19034(14) 0.45980(12) 0.57464(11) 0.0190(3) Uani 1 1 d . . . . .
H14 H 0.195332 0.401545 0.608073 0.023 Uiso 1 1 calc R U . . .
C15 C 0.26361(13) 0.48316(12) 0.51955(11) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.318148 0.440161 0.514182 0.023 Uiso 1 1 calc R U . . .
C16 C 0.25771(12) 0.56940(12) 0.47196(10) 0.0146(3) Uani 1 1 d . . . . .
H16 H 0.307079 0.584020 0.432704 0.017 Uiso 1 1 calc R U . . .
C17 C 0.23733(11) 0.83025(11) 0.52583(10) 0.0117(3) Uani 1 1 d . . . . .
C18 C 0.21099(12) 0.81253(12) 0.61072(10) 0.0157(3) Uani 1 1 d . . . . .
H18 H 0.173425 0.756069 0.622652 0.019 Uiso 1 1 calc R U . . .
C19 C 0.23937(13) 0.87702(13) 0.67805(11) 0.0203(3) Uani 1 1 d . . . . .
H19 H 0.220830 0.864558 0.735517 0.024 Uiso 1 1 calc R U . . .
C20 C 0.29468(13) 0.95943(13) 0.66124(11) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.314850 1.003116 0.707095 0.024 Uiso 1 1 calc R U . . .
C21 C 0.32010(13) 0.97730(12) 0.57725(11) 0.0180(3) Uani 1 1 d . . . . .
H21 H 0.357037 1.034186 0.565394 0.022 Uiso 1 1 calc R U . . .
C22 C 0.29239(12) 0.91317(12) 0.50973(11) 0.0167(3) Uani 1 1 d . . . . .
H22 H 0.311174 0.926107 0.452418 0.020 Uiso 1 1 calc R U . . .
C23 C 0.07912(13) 0.57096(12) 0.12188(11) 0.0191(3) Uani 1 1 d . . . . .
H23A H 0.134007 0.583821 0.084854 0.029 Uiso 1 1 calc R U . . .
H23B H 0.021716 0.611405 0.102604 0.029 Uiso 1 1 calc R U . . .
H23C H 0.060486 0.501996 0.117447 0.029 Uiso 1 1 calc R U . . .
C24 C 0.41406(12) 0.76353(11) 0.37435(10) 0.0115(3) Uani 1 1 d . . . . .
C25 C 0.48733(12) 0.78892(11) 0.31704(10) 0.0129(3) Uani 1 1 d . . . . .
C26 C 0.58842(12) 0.78413(12) 0.34274(11) 0.0153(3) Uani 1 1 d . . . . .
H26 H 0.636404 0.801944 0.303165 0.018 Uiso 1 1 calc R U . . .
C27 C 0.61903(12) 0.75309(12) 0.42674(11) 0.0167(3) Uani 1 1 d . . . . .
H27 H 0.687941 0.749275 0.444575 0.020 Uiso 1 1 calc R U . . .
C28 C 0.54857(12) 0.72790(12) 0.48398(11) 0.0157(3) Uani 1 1 d . . . . .
H28 H 0.569337 0.706143 0.541081 0.019 Uiso 1 1 calc R U . . .
C29 C 0.44726(12) 0.73416(12) 0.45855(10) 0.0139(3) Uani 1 1 d . . . . .
H29 H 0.399882 0.718155 0.499244 0.017 Uiso 1 1 calc R U . . .
C30 C 0.45104(12) 0.81782(12) 0.22656(10) 0.0145(3) Uani 1 1 d . . . . .
H30A H 0.432222 0.887585 0.225240 0.017 Uiso 1 1 calc R U . . .
H30B H 0.504359 0.807959 0.186258 0.017 Uiso 1 1 calc R U . . .
C31 C 0.39594(14) 0.65790(13) 0.17484(11) 0.0207(4) Uani 1 1 d . . . . .
H31A H 0.337558 0.616362 0.161790 0.031 Uiso 1 1 calc R U . . .
H31B H 0.437441 0.629848 0.223511 0.031 Uiso 1 1 calc R U . . .
H31C H 0.434618 0.662134 0.123294 0.031 Uiso 1 1 calc R U . . .
C32 C 0.30940(13) 0.80220(15) 0.12220(11) 0.0230(4) Uani 1 1 d . . . . .
H32A H 0.352962 0.804242 0.073774 0.035 Uiso 1 1 calc R U . . .
H32B H 0.289910 0.868679 0.136942 0.035 Uiso 1 1 calc R U . . .
H32C H 0.249746 0.763937 0.104995 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C24 2.0128(16) . ?
Pd N1 2.1468(13) . ?
Pd N2 2.1591(13) . ?
Pd P 2.2651(4) . ?
Fe C7 2.0224(17) . ?
Fe C6 2.0304(15) . ?
Fe C10 2.0382(16) . ?
Fe C2 2.0398(16) . ?
Fe C5 2.0405(16) . ?
Fe C1 2.0428(15) . ?
Fe C8 2.0442(17) . ?
Fe C4 2.0536(16) . ?
Fe C3 2.0537(16) . ?
Fe C9 2.0582(17) . ?
N1 C1 1.406(2) . ?
N1 S 1.5966(13) . ?
N2 C32 1.477(2) . ?
N2 C31 1.480(2) . ?
N2 C30 1.489(2) . ?
P C6 1.8148(16) . ?
P C11 1.8196(16) . ?
P C17 1.8388(16) . ?
S O1 1.4450(12) . ?
S O2 1.4477(12) . ?
S C23 1.7683(17) . ?
C1 C2 1.437(2) . ?
C1 C5 1.440(2) . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(2) . ?
C6 C10 1.442(2) . ?
C7 C8 1.429(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.398(2) . ?
C24 C25 1.412(2) . ?
C25 C26 1.391(2) . ?
C25 C30 1.494(2) . ?
C26 C27 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C24 Pd N1 168.51(6) . . ?
C24 Pd N2 81.89(6) . . ?
N1 Pd N2 90.47(5) . . ?
C24 Pd P 97.02(5) . . ?
N1 Pd P 91.25(4) . . ?
N2 Pd P 175.45(4) . . ?
C7 Fe C6 41.44(6) . . ?
C7 Fe C10 69.48(7) . . ?
C6 Fe C10 41.51(6) . . ?
C7 Fe C2 104.16(7) . . ?
C6 Fe C2 126.02(6) . . ?
C10 Fe C2 166.45(7) . . ?
C7 Fe C5 143.59(7) . . ?
C6 Fe C5 112.17(6) . . ?
C10 Fe C5 108.28(7) . . ?
C2 Fe C5 69.29(7) . . ?
C7 Fe C1 110.01(7) . . ?
C6 Fe C1 102.50(6) . . ?
C10 Fe C1 128.36(6) . . ?
C2 Fe C1 41.20(6) . . ?
C5 Fe C1 41.29(6) . . ?
C7 Fe C8 41.14(7) . . ?
C6 Fe C8 69.16(6) . . ?
C10 Fe C8 68.42(7) . . ?
C2 Fe C8 115.20(7) . . ?
C5 Fe C8 173.79(7) . . ?
C1 Fe C8 144.90(7) . . ?
C7 Fe C4 170.50(7) . . ?
C6 Fe C4 147.79(7) . . ?
C10 Fe C4 118.98(7) . . ?
C2 Fe C4 68.52(7) . . ?
C5 Fe C4 40.92(7) . . ?
C1 Fe C4 68.87(6) . . ?
C8 Fe C4 135.40(7) . . ?
C7 Fe C3 130.22(7) . . ?
C6 Fe C3 166.48(7) . . ?
C10 Fe C3 151.97(7) . . ?
C2 Fe C3 40.76(7) . . ?
C5 Fe C3 68.67(7) . . ?
C1 Fe C3 68.82(6) . . ?
C8 Fe C3 111.55(7) . . ?
C4 Fe C3 40.30(7) . . ?
C7 Fe C9 69.08(7) . . ?
C6 Fe C9 69.27(6) . . ?
C10 Fe C9 40.66(6) . . ?
C2 Fe C9 149.67(7) . . ?
C5 Fe C9 133.78(7) . . ?
C1 Fe C9 168.99(7) . . ?
C8 Fe C9 40.39(8) . . ?
C4 Fe C9 113.92(7) . . ?
C3 Fe C9 120.61(7) . . ?
C1 N1 S 118.74(11) . . ?
C1 N1 Pd 120.29(10) . . ?
S N1 Pd 115.39(7) . . ?
C32 N2 C31 109.03(14) . . ?
C32 N2 C30 108.84(13) . . ?
C31 N2 C30 109.93(13) . . ?
C32 N2 Pd 114.09(10) . . ?
C31 N2 Pd 110.22(10) . . ?
C30 N2 Pd 104.61(9) . . ?
C6 P C11 107.76(7) . . ?
C6 P C17 97.51(7) . . ?
C11 P C17 103.01(7) . . ?
C6 P Pd 116.75(5) . . ?
C11 P Pd 111.39(5) . . ?
C17 P Pd 118.71(5) . . ?
O1 S O2 116.08(7) . . ?
O1 S N1 107.34(7) . . ?
O2 S N1 113.92(7) . . ?
O1 S C23 106.96(8) . . ?
O2 S C23 105.91(8) . . ?
N1 S C23 105.94(8) . . ?
N1 C1 C2 129.93(14) . . ?
N1 C1 C5 122.54(14) . . ?
C2 C1 C5 107.51(14) . . ?
N1 C1 Fe 125.45(10) . . ?
C2 C1 Fe 69.28(9) . . ?
C5 C1 Fe 69.27(9) . . ?
C3 C2 C1 107.96(14) . . ?
C3 C2 Fe 70.15(9) . . ?
C1 C2 Fe 69.51(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.45(14) . . ?
C4 C3 Fe 69.85(9) . . ?
C2 C3 Fe 69.09(9) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.9 . . ?
C3 C4 C5 108.49(14) . . ?
C3 C4 Fe 69.86(10) . . ?
C5 C4 Fe 69.05(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.59(14) . . ?
C4 C5 Fe 70.03(9) . . ?
C1 C5 Fe 69.44(9) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 125.9 . . ?
C7 C6 C10 107.15(14) . . ?
C7 C6 P 130.12(13) . . ?
C10 C6 P 122.74(12) . . ?
C7 C6 Fe 68.98(9) . . ?
C10 C6 Fe 69.53(9) . . ?
P C6 Fe 126.47(8) . . ?
C8 C7 C6 107.76(15) . . ?
C8 C7 Fe 70.25(10) . . ?
C6 C7 Fe 69.58(9) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.6 . . ?
C9 C8 C7 108.83(15) . . ?
C9 C8 Fe 70.34(10) . . ?
C7 C8 Fe 68.61(9) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 107.85(15) . . ?
C8 C9 Fe 69.27(10) . . ?
C10 C9 Fe 68.91(9) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 127.3 . . ?
C9 C10 C6 108.40(15) . . ?
C9 C10 Fe 70.42(9) . . ?
C6 C10 Fe 68.96(9) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.4 . . ?
C16 C11 C12 119.15(15) . . ?
C16 C11 P 117.23(12) . . ?
C12 C11 P 123.22(12) . . ?
C13 C12 C11 120.35(16) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.81(16) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.98(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.19(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.37(15) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 118.86(14) . . ?
C22 C17 P 118.83(12) . . ?
C18 C17 P 121.98(12) . . ?
C19 C18 C17 120.54(16) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.08(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.37(15) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.93(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 120.21(15) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
S C23 H23A 109.5 . . ?
S C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.19(14) . . ?
C29 C24 Pd 128.98(12) . . ?
C25 C24 Pd 112.53(11) . . ?
C26 C25 C24 121.58(14) . . ?
C26 C25 C30 121.70(14) . . ?
C24 C25 C30 116.69(14) . . ?
C25 C26 C27 119.76(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.65(15) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.52(15) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.28(15) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
N2 C30 C25 108.48(12) . . ?
N2 C30 H30A 110.0 . . ?
C25 C30 H30A 110.0 . . ?
N2 C30 H30B 110.0 . . ?
C25 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.065


# start Validation Reply Form
_vrf_PLAT356_vv11                
;
PROBLEM: Short   X-BH3      Distance  B1       - H2B            0.97 Ang.  
RESPONSE: All BH hydrogens were identified on the difference electron density maps
and refined as riding atoms. The position of this particular hydrogen and, hence,
the B---H bond may well be influenced by the resolution of the Fourier maps.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_vv22
_database_code_depnum_ccdc_archive 'CCDC 2051937'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 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         'C32 H34 Cl Fe N2 O2 P Pd S, 0.5(C H Cl3)'
_chemical_formula_sum            'C32.50 H34.50 Cl2.50 Fe N2 O2 P Pd S'
_chemical_formula_weight         799.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   10.6520(5)
_cell_length_b                   16.9584(8)
_cell_length_c                   20.2403(9)
_cell_angle_alpha                109.2080(10)
_cell_angle_beta                 101.163(2)
_cell_angle_gamma                100.816(2)
_cell_volume                     3260.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.348
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            63690
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         27.537
_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             14991
_reflns_number_gt                13669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

__computing_data_collection      'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+4.7563P] 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         14991
_refine_ls_number_parameters     791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.50391(2) 0.23575(2) -0.02121(2) 0.01219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41585(5) 0.18184(3) -0.15135(2) 0.01758(9) Uani 1 1 d . . . . .
Fe1 Fe 0.76842(3) 0.37832(2) -0.11152(2) 0.01367(6) Uani 1 1 d . . . . .
P1 P 0.71149(5) 0.23228(3) -0.02715(3) 0.01276(9) Uani 1 1 d . . . . .
S1 S 0.35603(5) 0.42338(3) -0.17388(3) 0.01667(10) Uani 1 1 d . . . . .
O1 O 0.39776(17) 0.50469(11) -0.11338(9) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.23114(16) 0.36457(11) -0.18520(10) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.47057(17) 0.37105(11) -0.16948(10) 0.0198(4) Uani 1 1 d . . . . .
H1N H 0.440425 0.317468 -0.167437 0.024 Uiso 1 1 d R U . . .
N2 N 0.31998(17) 0.25917(11) -0.00441(10) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.6020(2) 0.42070(13) -0.12618(11) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.7009(2) 0.46367(13) -0.15078(12) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.691975 0.462694 -0.198687 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8155(2) 0.50830(13) -0.09003(12) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.896747 0.542470 -0.090407 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7872(2) 0.49288(13) -0.02877(12) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.846668 0.514579 0.018656 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6546(2) 0.43935(13) -0.05074(11) 0.0179(4) Uani 1 1 d . . . . .
H5 H 0.609479 0.419648 -0.020591 0.021 Uiso 1 1 calc R U . . .
C6 C 0.77667(19) 0.27020(12) -0.09062(10) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.7166(2) 0.24713(12) -0.16689(11) 0.0156(4) Uani 1 1 d . . . . .
H7 H 0.629337 0.211191 -0.193517 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8102(2) 0.28739(13) -0.19562(11) 0.0186(4) Uani 1 1 d . . . . .
H8 H 0.796187 0.282841 -0.244683 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9283(2) 0.33564(14) -0.13809(12) 0.0190(4) Uani 1 1 d . . . . .
H9 H 1.006637 0.369008 -0.142112 0.023 Uiso 1 1 calc R U . . .
C10 C 0.90876(19) 0.32523(13) -0.07369(11) 0.0165(4) Uani 1 1 d . . . . .
H10 H 0.972061 0.350313 -0.027263 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7301(2) 0.12272(13) -0.05479(11) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.8336(2) 0.10287(14) -0.08389(13) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.898282 0.147538 -0.086845 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8425(3) 0.01789(16) -0.10868(15) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.913782 0.004565 -0.128081 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7473(3) -0.04730(15) -0.10501(15) 0.0328(6) Uani 1 1 d . . . . .
H14 H 0.753099 -0.105442 -0.122365 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6440(3) -0.02832(15) -0.07624(14) 0.0291(5) Uani 1 1 d . . . . .
H15 H 0.579277 -0.073295 -0.073641 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6348(2) 0.05653(14) -0.05116(12) 0.0231(4) Uani 1 1 d . . . . .
H16 H 0.563615 0.069561 -0.031534 0.028 Uiso 1 1 calc R U . . .
C17 C 0.84120(19) 0.29706(13) 0.05779(11) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.9438(2) 0.26638(14) 0.08520(12) 0.0203(4) Uani 1 1 d . . . . .
H18 H 0.951177 0.210667 0.058171 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0357(2) 0.31740(16) 0.15228(12) 0.0247(5) Uani 1 1 d . . . . .
H19 H 1.105367 0.296324 0.171023 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0254(2) 0.39875(16) 0.19156(12) 0.0260(5) Uani 1 1 d . . . . .
H20 H 1.087703 0.433219 0.237418 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9242(2) 0.43020(15) 0.16416(12) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.918298 0.486467 0.190846 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8317(2) 0.37925(13) 0.09771(11) 0.0183(4) Uani 1 1 d . . . . .
H22 H 0.761739 0.400384 0.079354 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3543(3) 0.4452(2) -0.25271(15) 0.0407(7) Uani 1 1 d . . . . .
H23A H 0.293235 0.480882 -0.257660 0.061 Uiso 1 1 calc R U . . .
H23B H 0.324622 0.390548 -0.295240 0.061 Uiso 1 1 calc R U . . .
H23C H 0.444000 0.476520 -0.249362 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5430(2) 0.25636(13) 0.08508(11) 0.0180(4) Uani 1 1 d . . . . .
C25 C 0.4549(2) 0.29614(14) 0.11846(12) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.4641(3) 0.31319(16) 0.19181(13) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.404399 0.340586 0.213804 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5606(3) 0.29002(17) 0.23256(13) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.570090 0.304353 0.283094 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6427(3) 0.24611(16) 0.19961(13) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.705586 0.227621 0.226928 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6334(2) 0.22890(14) 0.12630(12) 0.0227(4) Uani 1 1 d . . . . .
H29 H 0.689431 0.197960 0.103977 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3543(2) 0.32117(14) 0.07283(12) 0.0224(4) Uani 1 1 d . . . . .
H30A H 0.390743 0.381031 0.076350 0.027 Uiso 1 1 calc R U . . .
H30B H 0.273503 0.319215 0.090264 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2569(2) 0.29921(17) -0.05184(13) 0.0296(5) Uani 1 1 d . . . . .
H31A H 0.232731 0.259190 -0.102761 0.044 Uiso 1 1 calc R U . . .
H31B H 0.319389 0.353324 -0.045388 0.044 Uiso 1 1 calc R U . . .
H31C H 0.176785 0.311662 -0.038836 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2263(2) 0.17672(15) -0.01576(14) 0.0288(5) Uani 1 1 d . . . . .
H32A H 0.143633 0.187819 -0.005555 0.043 Uiso 1 1 calc R U . . .
H32B H 0.266086 0.151061 0.017051 0.043 Uiso 1 1 calc R U . . .
H32C H 0.206974 0.136555 -0.066308 0.043 Uiso 1 1 calc R U . . .
Pd2 Pd 0.10041(2) 0.21528(2) 0.42486(2) 0.01310(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15475(5) 0.32297(3) 0.54666(3) 0.02005(10) Uani 1 1 d . . . . .
Fe2 Fe 0.40324(3) 0.16091(2) 0.57148(2) 0.01398(6) Uani 1 1 d . . . . .
P2 P 0.31472(5) 0.22587(3) 0.42586(3) 0.01233(9) Uani 1 1 d . . . . .
S2 S 0.02933(5) 0.14626(4) 0.65645(3) 0.01980(10) Uani 1 1 d . . . . .
O3 O -0.01974(17) 0.05529(12) 0.61190(9) 0.0337(4) Uani 1 1 d . . . . .
O4 O -0.05830(17) 0.20080(14) 0.65510(10) 0.0347(4) Uani 1 1 d . . . . .
N3 N 0.16216(17) 0.18943(12) 0.63660(9) 0.0188(3) Uani 1 1 d . . . . .
H3N H 0.147721 0.229572 0.616347 0.023 Uiso 1 1 d R U . . .
N4 N -0.10641(17) 0.18065(12) 0.42043(10) 0.0181(3) Uani 1 1 d . . . . .
C51 C 0.2385(2) 0.13300(13) 0.60656(11) 0.0168(4) Uani 1 1 d . . . . .
C52 C 0.3489(2) 0.11750(14) 0.64792(11) 0.0206(4) Uani 1 1 d . . . . .
H52 H 0.386407 0.144396 0.699137 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3925(2) 0.05439(15) 0.59853(13) 0.0243(5) Uani 1 1 d . . . . .
H53 H 0.464703 0.031717 0.611033 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3092(2) 0.03105(14) 0.52694(12) 0.0215(4) Uani 1 1 d . . . . .
H54 H 0.316541 -0.009644 0.483529 0.026 Uiso 1 1 calc R U . . .
C55 C 0.2132(2) 0.07923(13) 0.53184(11) 0.0174(4) Uani 1 1 d . . . . .
H55 H 0.144670 0.076149 0.492505 0.021 Uiso 1 1 calc R U . . .
C56 C 0.42716(19) 0.23024(12) 0.50732(11) 0.0149(4) Uani 1 1 d . . . . .
C57 C 0.4468(2) 0.28783(13) 0.58128(11) 0.0175(4) Uani 1 1 d . . . . .
H57 H 0.397284 0.328034 0.597055 0.021 Uiso 1 1 calc R U . . .
C58 C 0.5535(2) 0.27390(14) 0.62651(12) 0.0219(4) Uani 1 1 d . . . . .
H58 H 0.586899 0.303105 0.677812 0.026 Uiso 1 1 calc R U . . .
C59 C 0.6018(2) 0.20890(15) 0.58209(12) 0.0220(4) Uani 1 1 d . . . . .
H59 H 0.673089 0.187537 0.598488 0.026 Uiso 1 1 calc R U . . .
C60 C 0.52454(19) 0.18163(14) 0.50884(11) 0.0179(4) Uani 1 1 d . . . . .
H60 H 0.535239 0.138664 0.467842 0.022 Uiso 1 1 calc R U . . .
C61 C 0.3965(2) 0.32346(13) 0.41472(11) 0.0175(4) Uani 1 1 d . . . . .
C62 C 0.5337(2) 0.35991(14) 0.44214(12) 0.0252(5) Uani 1 1 d . . . . .
H62 H 0.586707 0.333991 0.467382 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5928(3) 0.43446(16) 0.43247(14) 0.0366(6) Uani 1 1 d . . . . .
H63 H 0.686313 0.459061 0.450959 0.044 Uiso 1 1 calc R U . . .
C64 C 0.5162(3) 0.47267(16) 0.39613(15) 0.0407(7) Uani 1 1 d . . . . .
H64 H 0.557052 0.523333 0.389577 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3808(3) 0.43757(16) 0.36943(15) 0.0367(6) Uani 1 1 d . . . . .
H65 H 0.328472 0.464134 0.344541 0.044 Uiso 1 1 calc R U . . .
C66 C 0.3202(3) 0.36325(14) 0.37870(12) 0.0244(5) Uani 1 1 d . . . . .
H66 H 0.226493 0.339540 0.360462 0.029 Uiso 1 1 calc R U . . .
C67 C 0.34405(19) 0.13528(12) 0.35705(10) 0.0139(4) Uani 1 1 d . . . . .
C68 C 0.4379(2) 0.14791(13) 0.31969(11) 0.0173(4) Uani 1 1 d . . . . .
H68 H 0.484744 0.205133 0.327472 0.021 Uiso 1 1 calc R U . . .
C69 C 0.4636(2) 0.07688(14) 0.27082(11) 0.0210(4) Uani 1 1 d . . . . .
H69 H 0.527054 0.085833 0.245037 0.025 Uiso 1 1 calc R U . . .
C70 C 0.3967(2) -0.00652(14) 0.25994(12) 0.0217(4) Uani 1 1 d . . . . .
H70 H 0.415531 -0.054831 0.227428 0.026 Uiso 1 1 calc R U . . .
C71 C 0.3019(2) -0.01970(14) 0.29653(12) 0.0213(4) Uani 1 1 d . . . . .
H71 H 0.255687 -0.077071 0.288692 0.026 Uiso 1 1 calc R U . . .
C72 C 0.2744(2) 0.05079(13) 0.34462(11) 0.0171(4) Uani 1 1 d . . . . .
H72 H 0.208516 0.041549 0.368939 0.021 Uiso 1 1 calc R U . . .
C73 C 0.0887(2) 0.15530(16) 0.74614(11) 0.0254(5) Uani 1 1 d . . . . .
H73A H 0.124606 0.216724 0.778046 0.038 Uiso 1 1 calc R U . . .
H73B H 0.159085 0.125714 0.749130 0.038 Uiso 1 1 calc R U . . .
H73C H 0.015854 0.128543 0.761539 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0259(2) 0.14884(13) 0.31710(11) 0.0175(4) Uani 1 1 d . . . . .
C75 C -0.1064(2) 0.09875(14) 0.29776(12) 0.0208(4) Uani 1 1 d . . . . .
C76 C -0.1831(2) 0.05946(15) 0.22538(13) 0.0265(5) Uani 1 1 d . . . . .
H76 H -0.271032 0.023930 0.213317 0.032 Uiso 1 1 calc R U . . .
C77 C -0.1302(3) 0.07258(16) 0.17108(12) 0.0291(5) Uani 1 1 d . . . . .
H77 H -0.182104 0.046690 0.121733 0.035 Uiso 1 1 calc R U . . .
C78 C -0.0019(2) 0.12345(15) 0.18925(12) 0.0256(5) Uani 1 1 d . . . . .
H78 H 0.033281 0.133748 0.152219 0.031 Uiso 1 1 calc R U . . .
C79 C 0.0774(2) 0.16010(14) 0.26131(11) 0.0197(4) Uani 1 1 d . . . . .
H79 H 0.166805 0.192870 0.272416 0.024 Uiso 1 1 calc R U . . .
C80 C -0.1612(2) 0.09382(14) 0.35950(12) 0.0224(4) Uani 1 1 d . . . . .
H80A H -0.259476 0.078940 0.344115 0.027 Uiso 1 1 calc R U . . .
H80B H -0.134511 0.048590 0.375348 0.027 Uiso 1 1 calc R U . . .
C81 C -0.1308(2) 0.17232(17) 0.48749(13) 0.0262(5) Uani 1 1 d . . . . .
H81A H -0.095608 0.229001 0.527791 0.039 Uiso 1 1 calc R U . . .
H81B H -0.086319 0.130943 0.498998 0.039 Uiso 1 1 calc R U . . .
H81C H -0.226598 0.151474 0.480199 0.039 Uiso 1 1 calc R U . . .
C82 C -0.1720(2) 0.24439(16) 0.40421(13) 0.0261(5) Uani 1 1 d . . . . .
H82A H -0.267250 0.225637 0.399412 0.039 Uiso 1 1 calc R U . . .
H82B H -0.159423 0.248391 0.358603 0.039 Uiso 1 1 calc R U . . .
H82C H -0.132737 0.301331 0.443888 0.039 Uiso 1 1 calc R U . . .
Cl3S Cl -0.14198(7) 0.44146(5) 0.33128(4) 0.04059(15) Uani 1 1 d . . . . .
C1S C -0.0119(4) 0.5123(3) 0.4005(3) 0.0358(10) Uani 0.7063(15) 1 d . . P A 1
H1S H -0.046124 0.551253 0.437448 0.043 Uiso 0.7063(15) 1 d R U P A 1
Cl1S Cl 0.09499(16) 0.57716(8) 0.37150(10) 0.0715(5) Uani 0.7063(15) 1 d . . P
A 1
Cl2S Cl 0.07509(13) 0.45218(9) 0.44099(8) 0.0693(4) Uani 0.7063(15) 1 d . . P A
1
C1D C 0.0077(12) 0.5408(8) 0.3878(8) 0.0358(10) Uani 0.2937(15) 1 d . . P A 2
H1D H -0.018957 0.577906 0.429513 0.043 Uiso 0.2937(15) 1 calc R U P A 2
Cl1D Cl 0.0477(4) 0.6027(2) 0.3380(3) 0.0715(5) Uani 0.2937(15) 1 d . . P A 2
Cl2D Cl 0.1395(3) 0.5060(2) 0.42429(19) 0.0693(4) Uani 0.2937(15) 1 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 C24 2.007(2) . ?
Pd1 N2 2.1385(17) . ?
Pd1 P1 2.2481(5) . ?
Pd1 Cl1 2.4064(5) . ?
Fe1 C6 2.0261(19) . ?
Fe1 C10 2.036(2) . ?
Fe1 C1 2.040(2) . ?
Fe1 C7 2.0418(19) . ?
Fe1 C3 2.042(2) . ?
Fe1 C2 2.042(2) . ?
Fe1 C4 2.050(2) . ?
Fe1 C5 2.065(2) . ?
Fe1 C9 2.068(2) . ?
Fe1 C8 2.073(2) . ?
P1 C6 1.808(2) . ?
P1 C11 1.817(2) . ?
P1 C17 1.827(2) . ?
S1 O1 1.4306(17) . ?
S1 O2 1.4319(17) . ?
S1 N1 1.6432(17) . ?
S1 C23 1.750(3) . ?
N1 C1 1.426(3) . ?
N1 H1N 0.9224 . ?
N2 C32 1.476(3) . ?
N2 C31 1.478(3) . ?
N2 C30 1.495(3) . ?
C1 C5 1.425(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C6 C10 1.442(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.397(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.493(3) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Pd2 C74 2.009(2) . ?
Pd2 N4 2.1470(17) . ?
Pd2 P2 2.2517(5) . ?
Pd2 Cl2 2.4158(5) . ?
Fe2 C56 2.038(2) . ?
Fe2 C60 2.039(2) . ?
Fe2 C53 2.043(2) . ?
Fe2 C54 2.045(2) . ?
Fe2 C57 2.048(2) . ?
Fe2 C51 2.049(2) . ?
Fe2 C52 2.051(2) . ?
Fe2 C58 2.056(2) . ?
Fe2 C59 2.061(2) . ?
Fe2 C55 2.061(2) . ?
P2 C56 1.811(2) . ?
P2 C61 1.825(2) . ?
P2 C67 1.827(2) . ?
S2 O4 1.4346(18) . ?
S2 O3 1.4374(18) . ?
S2 N3 1.6506(18) . ?
S2 C73 1.748(2) . ?
N3 C51 1.431(3) . ?
N3 H3N 0.9239 . ?
N4 C81 1.476(3) . ?
N4 C82 1.481(3) . ?
N4 C80 1.494(3) . ?
C51 C52 1.425(3) . ?
C51 C55 1.426(3) . ?
C52 C53 1.423(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.427(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.442(3) . ?
C56 C60 1.443(3) . ?
C57 C58 1.423(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.424(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.422(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.395(3) . ?
C61 C66 1.396(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.392(3) . ?
C67 C72 1.399(3) . ?
C68 C69 1.396(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.398(3) . ?
C74 C75 1.407(3) . ?
C75 C76 1.396(3) . ?
C75 C80 1.497(3) . ?
C76 C77 1.389(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
Cl3S C1S 1.686(5) . ?
Cl3S C1D 1.925(12) . ?
C1S Cl1S 1.751(5) . ?
C1S Cl2S 1.783(5) . ?
C1S H1S 1.0000 . ?
C1D Cl1D 1.731(13) . ?
C1D Cl2D 1.749(13) . ?
C1D H1D 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Pd1 N2 81.68(8) . . ?
C24 Pd1 P1 94.51(6) . . ?
N2 Pd1 P1 171.25(5) . . ?
C24 Pd1 Cl1 166.24(6) . . ?
N2 Pd1 Cl1 91.98(5) . . ?
P1 Pd1 Cl1 93.351(18) . . ?
C6 Fe1 C10 41.57(8) . . ?
C6 Fe1 C1 124.64(8) . . ?
C10 Fe1 C1 161.75(8) . . ?
C6 Fe1 C7 41.45(8) . . ?
C10 Fe1 C7 69.09(8) . . ?
C1 Fe1 C7 108.49(8) . . ?
C6 Fe1 C3 155.69(8) . . ?
C10 Fe1 C3 119.74(8) . . ?
C1 Fe1 C3 68.56(8) . . ?
C7 Fe1 C3 161.09(9) . . ?
C6 Fe1 C2 161.91(8) . . ?
C10 Fe1 C2 155.29(8) . . ?
C1 Fe1 C2 40.99(8) . . ?
C7 Fe1 C2 124.66(8) . . ?
C3 Fe1 C2 40.88(8) . . ?
C6 Fe1 C4 120.43(8) . . ?
C10 Fe1 C4 106.50(8) . . ?
C1 Fe1 C4 68.34(8) . . ?
C7 Fe1 C4 157.24(9) . . ?
C3 Fe1 C4 40.70(9) . . ?
C2 Fe1 C4 68.72(9) . . ?
C6 Fe1 C5 107.26(8) . . ?
C10 Fe1 C5 124.29(8) . . ?
C1 Fe1 C5 40.61(8) . . ?
C7 Fe1 C5 122.40(8) . . ?
C3 Fe1 C5 68.36(8) . . ?
C2 Fe1 C5 68.72(8) . . ?
C4 Fe1 C5 40.48(8) . . ?
C6 Fe1 C9 69.12(8) . . ?
C10 Fe1 C9 40.48(8) . . ?
C1 Fe1 C9 156.93(9) . . ?
C7 Fe1 C9 68.32(8) . . ?
C3 Fe1 C9 106.65(9) . . ?
C2 Fe1 C9 120.64(8) . . ?
C4 Fe1 C9 123.64(9) . . ?
C5 Fe1 C9 160.56(8) . . ?
C6 Fe1 C8 69.00(8) . . ?
C10 Fe1 C8 68.19(8) . . ?
C1 Fe1 C8 122.49(8) . . ?
C7 Fe1 C8 40.50(8) . . ?
C3 Fe1 C8 124.10(9) . . ?
C2 Fe1 C8 107.74(9) . . ?
C4 Fe1 C8 160.38(9) . . ?
C5 Fe1 C8 157.97(8) . . ?
C9 Fe1 C8 40.24(8) . . ?
C6 P1 C11 101.64(9) . . ?
C6 P1 C17 101.16(9) . . ?
C11 P1 C17 106.65(9) . . ?
C6 P1 Pd1 118.83(6) . . ?
C11 P1 Pd1 112.26(7) . . ?
C17 P1 Pd1 114.69(7) . . ?
O1 S1 O2 118.55(11) . . ?
O1 S1 N1 109.73(10) . . ?
O2 S1 N1 107.62(10) . . ?
O1 S1 C23 107.69(14) . . ?
O2 S1 C23 108.55(13) . . ?
N1 S1 C23 103.70(12) . . ?
C1 N1 S1 117.42(14) . . ?
C1 N1 H1N 116.9 . . ?
S1 N1 H1N 113.6 . . ?
C32 N2 C31 109.08(19) . . ?
C32 N2 C30 110.81(17) . . ?
C31 N2 C30 108.24(17) . . ?
C32 N2 Pd1 109.37(13) . . ?
C31 N2 Pd1 114.06(14) . . ?
C30 N2 Pd1 105.23(12) . . ?
C5 C1 N1 126.02(19) . . ?
C5 C1 C2 108.61(18) . . ?
N1 C1 C2 125.31(19) . . ?
C5 C1 Fe1 70.62(11) . . ?
N1 C1 Fe1 127.94(14) . . ?
C2 C1 Fe1 69.57(12) . . ?
C3 C2 C1 107.25(19) . . ?
C3 C2 Fe1 69.55(12) . . ?
C1 C2 Fe1 69.44(11) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.32(19) . . ?
C4 C3 Fe1 69.96(12) . . ?
C2 C3 Fe1 69.57(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.29(19) . . ?
C3 C4 Fe1 69.34(12) . . ?
C5 C4 Fe1 70.33(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.52(18) . . ?
C4 C5 Fe1 69.19(12) . . ?
C1 C5 Fe1 68.77(11) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 127.4 . . ?
C7 C6 C10 106.77(17) . . ?
C7 C6 P1 128.64(15) . . ?
C10 C6 P1 124.37(15) . . ?
C7 C6 Fe1 69.86(11) . . ?
C10 C6 Fe1 69.60(11) . . ?
P1 C6 Fe1 129.57(10) . . ?
C8 C7 C6 108.34(17) . . ?
C8 C7 Fe1 70.91(11) . . ?
C6 C7 Fe1 68.69(11) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.22(18) . . ?
C9 C8 Fe1 69.69(12) . . ?
C7 C8 Fe1 68.59(11) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C10 C9 C8 108.18(18) . . ?
C10 C9 Fe1 68.58(11) . . ?
C8 C9 Fe1 70.07(11) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 108.49(17) . . ?
C9 C10 Fe1 70.94(12) . . ?
C6 C10 Fe1 68.83(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 119.51(19) . . ?
C12 C11 P1 120.69(16) . . ?
C16 C11 P1 119.66(16) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.55(19) . . ?
C18 C17 P1 122.91(16) . . ?
C22 C17 P1 117.47(15) . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.72(19) . . ?
C29 C24 Pd1 129.18(17) . . ?
C25 C24 Pd1 112.71(15) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 C30 121.7(2) . . ?
C24 C25 C30 117.29(18) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C25 C30 N2 108.69(17) . . ?
C25 C30 H30A 110.0 . . ?
N2 C30 H30A 110.0 . . ?
C25 C30 H30B 110.0 . . ?
N2 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C74 Pd2 N4 81.29(8) . . ?
C74 Pd2 P2 95.64(6) . . ?
N4 Pd2 P2 169.49(5) . . ?
C74 Pd2 Cl2 163.51(6) . . ?
N4 Pd2 Cl2 91.75(5) . . ?
P2 Pd2 Cl2 93.713(18) . . ?
C56 Fe2 C60 41.45(8) . . ?
C56 Fe2 C53 155.59(9) . . ?
C60 Fe2 C53 118.89(9) . . ?
C56 Fe2 C54 121.01(8) . . ?
C60 Fe2 C54 106.16(9) . . ?
C53 Fe2 C54 40.87(9) . . ?
C56 Fe2 C57 41.31(8) . . ?
C60 Fe2 C57 69.07(8) . . ?
C53 Fe2 C57 160.46(9) . . ?
C54 Fe2 C57 158.07(9) . . ?
C56 Fe2 C51 126.24(8) . . ?
C60 Fe2 C51 162.79(8) . . ?
C53 Fe2 C51 68.31(9) . . ?
C54 Fe2 C51 68.27(8) . . ?
C57 Fe2 C51 109.65(8) . . ?
C56 Fe2 C52 162.83(8) . . ?
C60 Fe2 C52 154.25(9) . . ?
C53 Fe2 C52 40.67(9) . . ?
C54 Fe2 C52 68.60(9) . . ?
C57 Fe2 C52 125.05(9) . . ?
C51 Fe2 C52 40.68(8) . . ?
C56 Fe2 C58 68.96(8) . . ?
C60 Fe2 C58 68.39(9) . . ?
C53 Fe2 C58 122.85(9) . . ?
C54 Fe2 C58 159.36(9) . . ?
C57 Fe2 C58 40.57(8) . . ?
C51 Fe2 C58 122.55(9) . . ?
C52 Fe2 C58 107.17(9) . . ?
C56 Fe2 C59 69.11(8) . . ?
C60 Fe2 C59 40.59(8) . . ?
C53 Fe2 C59 105.12(9) . . ?
C54 Fe2 C59 122.60(9) . . ?
C57 Fe2 C59 68.52(9) . . ?
C51 Fe2 C59 156.20(8) . . ?
C52 Fe2 C59 119.53(9) . . ?
C58 Fe2 C59 40.48(9) . . ?
C56 Fe2 C55 108.61(8) . . ?
C60 Fe2 C55 124.78(8) . . ?
C53 Fe2 C55 68.44(9) . . ?
C54 Fe2 C55 40.53(9) . . ?
C57 Fe2 C55 123.56(8) . . ?
C51 Fe2 C55 40.60(8) . . ?
C52 Fe2 C55 68.52(8) . . ?
C58 Fe2 C55 158.58(9) . . ?
C59 Fe2 C55 160.26(9) . . ?
C56 P2 C61 102.37(9) . . ?
C56 P2 C67 100.53(9) . . ?
C61 P2 C67 105.82(9) . . ?
C56 P2 Pd2 117.41(6) . . ?
C61 P2 Pd2 113.56(7) . . ?
C67 P2 Pd2 115.38(6) . . ?
O4 S2 O3 118.98(12) . . ?
O4 S2 N3 106.85(10) . . ?
O3 S2 N3 109.85(10) . . ?
O4 S2 C73 108.63(11) . . ?
O3 S2 C73 107.25(12) . . ?
N3 S2 C73 104.33(10) . . ?
C51 N3 S2 117.39(14) . . ?
C51 N3 H3N 117.2 . . ?
S2 N3 H3N 112.1 . . ?
C81 N4 C82 109.05(17) . . ?
C81 N4 C80 108.78(17) . . ?
C82 N4 C80 110.60(17) . . ?
C81 N4 Pd2 113.79(13) . . ?
C82 N4 Pd2 110.63(14) . . ?
C80 N4 Pd2 103.88(12) . . ?
C52 C51 C55 108.57(18) . . ?
C52 C51 N3 124.91(18) . . ?
C55 C51 N3 126.41(18) . . ?
C52 C51 Fe2 69.74(12) . . ?
C55 C51 Fe2 70.15(11) . . ?
N3 C51 Fe2 128.82(14) . . ?
C53 C52 C51 107.53(18) . . ?
C53 C52 Fe2 69.35(12) . . ?
C51 C52 Fe2 69.58(11) . . ?
C53 C52 H52 126.2 . . ?
C51 C52 H52 126.2 . . ?
Fe2 C52 H52 126.4 . . ?
C52 C53 C54 108.18(19) . . ?
C52 C53 Fe2 69.98(12) . . ?
C54 C53 Fe2 69.65(12) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 H53 125.9 . . ?
Fe2 C53 H53 126.0 . . ?
C55 C54 C53 108.19(19) . . ?
C55 C54 Fe2 70.34(12) . . ?
C53 C54 Fe2 69.48(13) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 125.8 . . ?
C54 C55 C51 107.52(18) . . ?
C54 C55 Fe2 69.13(12) . . ?
C51 C55 Fe2 69.24(11) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Fe2 C55 H55 126.9 . . ?
C57 C56 C60 106.91(17) . . ?
C57 C56 P2 127.49(15) . . ?
C60 C56 P2 125.33(15) . . ?
C57 C56 Fe2 69.72(12) . . ?
C60 C56 Fe2 69.31(11) . . ?
P2 C56 Fe2 130.62(10) . . ?
C58 C57 C56 108.03(18) . . ?
C58 C57 Fe2 70.01(12) . . ?
C56 C57 Fe2 68.97(11) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 126.6 . . ?
C57 C58 C59 108.66(19) . . ?
C57 C58 Fe2 69.42(12) . . ?
C59 C58 Fe2 69.92(12) . . ?
C57 C58 H58 125.7 . . ?
C59 C58 H58 125.7 . . ?
Fe2 C58 H58 126.6 . . ?
C60 C59 C58 107.92(19) . . ?
C60 C59 Fe2 68.89(11) . . ?
C58 C59 Fe2 69.59(12) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 108.48(18) . . ?
C59 C60 Fe2 70.52(12) . . ?
C56 C60 Fe2 69.25(11) . . ?
C59 C60 H60 125.8 . . ?
C56 C60 H60 125.8 . . ?
Fe2 C60 H60 126.1 . . ?
C62 C61 C66 119.1(2) . . ?
C62 C61 P2 121.50(17) . . ?
C66 C61 P2 119.36(17) . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.2(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C68 C67 C72 119.49(18) . . ?
C68 C67 P2 121.90(15) . . ?
C72 C67 P2 118.53(15) . . ?
C67 C68 C69 120.29(19) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.04(19) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.3(2) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 119.83(19) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
S2 C73 H73A 109.5 . . ?
S2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
S2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.65(19) . . ?
C79 C74 Pd2 128.13(16) . . ?
C75 C74 Pd2 112.78(15) . . ?
C76 C75 C74 121.5(2) . . ?
C76 C75 C80 122.4(2) . . ?
C74 C75 C80 116.02(19) . . ?
C77 C76 C75 119.6(2) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C78 C77 C76 119.6(2) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 121.1(2) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C74 C79 C78 120.4(2) . . ?
C74 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
N4 C80 C75 107.55(17) . . ?
N4 C80 H80A 110.2 . . ?
C75 C80 H80A 110.2 . . ?
N4 C80 H80B 110.2 . . ?
C75 C80 H80B 110.2 . . ?
H80A C80 H80B 108.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N4 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl3S C1S Cl1S 112.0(3) . . ?
Cl3S C1S Cl2S 108.2(2) . . ?
Cl1S C1S Cl2S 110.4(3) . . ?
Cl3S C1S H1S 108.9 . . ?
Cl1S C1S H1S 108.0 . . ?
Cl2S C1S H1S 109.2 . . ?
Cl1D C1D Cl2D 114.0(7) . . ?
Cl1D C1D Cl3S 111.6(7) . . ?
Cl2D C1D Cl3S 109.0(6) . . ?
Cl1D C1D H1D 107.3 . . ?
Cl2D C1D H1D 107.3 . . ?
Cl3S C1D H1D 107.3 . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -1.474
_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_vv11
_database_code_depnum_ccdc_archive 'CCDC 2051934'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H25 B Fe N O2 P S'
_chemical_formula_sum            'C23 H25 B Fe N O2 P S'
_chemical_formula_weight         477.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   18.5588(9)
_cell_length_b                   9.0762(4)
_cell_length_c                   51.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8723.3(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      70.10

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.292
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.28
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            67871
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         70.220
_diffrn_reflns_theta_full        67.679
_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 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16364
_reflns_number_gt                15405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.983

_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 vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+6.9434P] 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 6770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0078(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16364
_refine_ls_number_parameters     1085
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Fe1 Fe 0.56962(3) 0.43512(7) 0.56551(2) 0.01505(14) Uani 1 1 d . . . . .
N1 N 0.4392(2) 0.4094(4) 0.60275(6) 0.0199(7) Uani 1 1 d . . . . .
H1N H 0.422339 0.324752 0.597567 0.024 Uiso 1 1 d R U . . .
B1 B 0.4510(3) 0.0593(6) 0.54338(10) 0.0229(10) Uani 1 1 d . . . . .
H1B H 0.410867 0.106700 0.529510 0.027 Uiso 1 1 d R U . . .
H2B H 0.445367 0.094301 0.560910 0.027 Uiso 1 1 d R U . . .
H3B H 0.453267 -0.068899 0.541710 0.027 Uiso 1 1 d R U . . .
P1 P 0.54432(5) 0.11896(11) 0.53117(2) 0.0137(2) Uani 1 1 d . . . . .
S1 S 0.40420(6) 0.45225(12) 0.63101(2) 0.0195(2) Uani 1 1 d . . . . .
O11 O 0.32811(17) 0.4261(4) 0.62859(6) 0.0300(8) Uani 1 1 d . . . . .
O12 O 0.42946(19) 0.5983(3) 0.63712(6) 0.0259(7) Uani 1 1 d . . . . .
C101 C 0.5157(2) 0.4216(5) 0.59987(8) 0.0186(9) Uani 1 1 d . . . . .
C102 C 0.5641(2) 0.3014(5) 0.59768(8) 0.0201(9) Uani 1 1 d . . . . .
H102 H 0.551722 0.199902 0.598059 0.024 Uiso 1 1 calc R U . . .
C103 C 0.6346(2) 0.3603(6) 0.59483(8) 0.0256(10) Uani 1 1 d . . . . .
H103 H 0.677737 0.305045 0.592883 0.031 Uiso 1 1 calc R U . . .
C104 C 0.6293(3) 0.5158(6) 0.59538(9) 0.0252(11) Uani 1 1 d . . . . .
H104 H 0.668458 0.582830 0.593977 0.030 Uiso 1 1 calc R U . . .
C105 C 0.5553(3) 0.5551(5) 0.59840(8) 0.0222(9) Uani 1 1 d . . . . .
H105 H 0.536261 0.652112 0.599272 0.027 Uiso 1 1 calc R U . . .
C106 C 0.5564(2) 0.3144(4) 0.53269(7) 0.0153(8) Uani 1 1 d . . . . .
C107 C 0.6216(2) 0.3998(5) 0.53132(8) 0.0170(8) Uani 1 1 d . . . . .
H107 H 0.668950 0.361779 0.529346 0.020 Uiso 1 1 calc R U . . .
C108 C 0.6026(2) 0.5511(5) 0.53343(8) 0.0206(9) Uani 1 1 d . . . . .
H108 H 0.635050 0.631999 0.532975 0.025 Uiso 1 1 calc R U . . .
C109 C 0.5263(2) 0.5600(5) 0.53635(8) 0.0212(9) Uani 1 1 d . . . . .
H109 H 0.499230 0.648186 0.538294 0.025 Uiso 1 1 calc R U . . .
C110 C 0.4977(2) 0.4160(5) 0.53586(8) 0.0179(9) Uani 1 1 d . . . . .
H110 H 0.448261 0.390540 0.537358 0.022 Uiso 1 1 calc R U . . .
C111 C 0.5545(2) 0.0664(5) 0.49750(8) 0.0158(8) Uani 1 1 d . . . . .
C112 C 0.5704(2) 0.1675(5) 0.47841(8) 0.0221(9) Uani 1 1 d . . . . .
H112 H 0.581302 0.266678 0.482795 0.027 Uiso 1 1 calc R U . . .
C113 C 0.5703(3) 0.1231(6) 0.45274(9) 0.0320(11) Uani 1 1 d . . . . .
H113 H 0.580140 0.193180 0.439575 0.038 Uiso 1 1 calc R U . . .
C114 C 0.5423(3) -0.1216(6) 0.46505(9) 0.0299(10) Uani 1 1 d . . . . .
H114 H 0.533194 -0.221349 0.460523 0.036 Uiso 1 1 calc R U . . .
C115 C 0.5562(2) -0.0197(6) 0.44612(9) 0.0280(11) Uani 1 1 d . . . . .
H115 H 0.556049 -0.048392 0.428478 0.034 Uiso 1 1 calc R U . . .
C116 C 0.5414(2) -0.0790(5) 0.49090(9) 0.0244(10) Uani 1 1 d . . . . .
H116 H 0.531790 -0.149662 0.503989 0.029 Uiso 1 1 calc R U . . .
C117 C 0.6190(2) 0.0352(5) 0.54811(8) 0.0168(8) Uani 1 1 d . . . . .
C118 C 0.6892(2) 0.0409(5) 0.53850(9) 0.0235(9) Uani 1 1 d . . . . .
H118 H 0.698608 0.082111 0.521973 0.028 Uiso 1 1 calc R U . . .
C119 C 0.7455(3) -0.0150(5) 0.55352(12) 0.0330(13) Uani 1 1 d . . . . .
H119 H 0.793609 -0.011147 0.547253 0.040 Uiso 1 1 calc R U . . .
C120 C 0.7313(3) -0.0762(5) 0.57762(10) 0.0351(12) Uani 1 1 d . . . . .
H120 H 0.770015 -0.111740 0.587900 0.042 Uiso 1 1 calc R U . . .
C121 C 0.6620(3) -0.0857(5) 0.58667(9) 0.0322(12) Uani 1 1 d . . . . .
H121 H 0.652669 -0.129449 0.602996 0.039 Uiso 1 1 calc R U . . .
C122 C 0.6056(3) -0.0311(5) 0.57190(8) 0.0227(9) Uani 1 1 d . . . . .
H122 H 0.557510 -0.039057 0.578040 0.027 Uiso 1 1 calc R U . . .
C123 C 0.4404(3) 0.3323(5) 0.65430(8) 0.0226(9) Uani 1 1 d . . . . .
H12A H 0.493095 0.338416 0.653932 0.034 Uiso 1 1 calc R U . . .
H12C H 0.425333 0.231153 0.650490 0.034 Uiso 1 1 calc R U . . .
H12D H 0.422895 0.360614 0.671451 0.034 Uiso 1 1 calc R U . . .
Fe2 Fe 0.49870(3) 0.42333(7) 0.31368(2) 0.01432(14) Uani 1 1 d . . . . .
N2 N 0.6320(2) 0.4106(4) 0.34988(6) 0.0205(8) Uani 1 1 d . . . . .
H2N H 0.649900 0.317167 0.344292 0.025 Uiso 1 1 d R U . . .
B2 B 0.6181(3) 0.0481(6) 0.29012(10) 0.0208(10) Uani 1 1 d . . . . .
H4B H 0.626621 0.090119 0.311312 0.025 Uiso 1 1 d R U . . .
H5B H 0.655821 0.091319 0.275213 0.025 Uiso 1 1 d R U . . .
H6B H 0.622221 -0.062781 0.289613 0.025 Uiso 1 1 d R U . . .
P2 P 0.52348(5) 0.10608(11) 0.27928(2) 0.0146(2) Uani 1 1 d . . . . .
S2 S 0.66686(6) 0.45505(13) 0.37798(2) 0.0212(2) Uani 1 1 d . . . . .
O21 O 0.74273(18) 0.4312(4) 0.37558(7) 0.0336(8) Uani 1 1 d . . . . .
O22 O 0.6405(2) 0.6006(3) 0.38419(6) 0.0292(7) Uani 1 1 d . . . . .
C201 C 0.5556(2) 0.4155(5) 0.34753(7) 0.0188(8) Uani 1 1 d . . . . .
C202 C 0.5089(2) 0.2917(5) 0.34607(8) 0.0191(8) Uani 1 1 d . . . . .
H202 H 0.523143 0.191166 0.346564 0.023 Uiso 1 1 calc R U . . .
C203 C 0.4373(2) 0.3450(5) 0.34373(8) 0.0220(9) Uani 1 1 d . . . . .
H203 H 0.395156 0.286074 0.342200 0.026 Uiso 1 1 calc R U . . .
C204 C 0.4394(3) 0.5020(5) 0.34407(9) 0.0239(11) Uani 1 1 d . . . . .
H204 H 0.398961 0.565907 0.343006 0.029 Uiso 1 1 calc R U . . .
C205 C 0.5130(3) 0.5461(5) 0.34628(8) 0.0204(9) Uani 1 1 d . . . . .
H205 H 0.530370 0.644540 0.346816 0.024 Uiso 1 1 calc R U . . .
C206 C 0.5112(2) 0.3013(4) 0.28069(7) 0.0156(8) Uani 1 1 d . . . . .
C207 C 0.4459(2) 0.3861(5) 0.27955(8) 0.0180(8) Uani 1 1 d . . . . .
H207 H 0.398547 0.347981 0.277672 0.022 Uiso 1 1 calc R U . . .
C208 C 0.4650(2) 0.5371(5) 0.28174(8) 0.0200(9) Uani 1 1 d . . . . .
H208 H 0.432199 0.617547 0.281461 0.024 Uiso 1 1 calc R U . . .
C209 C 0.5411(2) 0.5485(5) 0.28440(8) 0.0196(9) Uani 1 1 d . . . . .
H209 H 0.567711 0.637195 0.286319 0.023 Uiso 1 1 calc R U . . .
C210 C 0.5701(2) 0.4038(5) 0.28369(7) 0.0171(8) Uani 1 1 d . . . . .
H210 H 0.619710 0.378735 0.284972 0.020 Uiso 1 1 calc R U . . .
C211 C 0.5065(2) 0.0472(5) 0.24621(8) 0.0166(8) Uani 1 1 d . . . . .
C212 C 0.4843(2) 0.1442(5) 0.22693(8) 0.0185(8) Uani 1 1 d . . . . .
H212 H 0.474334 0.244308 0.230966 0.022 Uiso 1 1 calc R U . . .
C213 C 0.4768(2) 0.0935(5) 0.20175(9) 0.0230(10) Uani 1 1 d . . . . .
H213 H 0.462288 0.159776 0.188532 0.028 Uiso 1 1 calc R U . . .
C214 C 0.4902(2) -0.0520(5) 0.19575(9) 0.0234(10) Uani 1 1 d . . . . .
H214 H 0.484306 -0.085852 0.178522 0.028 Uiso 1 1 calc R U . . .
C215 C 0.5124(2) -0.1489(5) 0.21491(9) 0.0235(9) Uani 1 1 d . . . . .
H215 H 0.521961 -0.248988 0.210802 0.028 Uiso 1 1 calc R U . . .
C216 C 0.5204(2) -0.0992(5) 0.24002(9) 0.0216(9) Uani 1 1 d . . . . .
H216 H 0.535546 -0.165609 0.253121 0.026 Uiso 1 1 calc R U . . .
C217 C 0.4509(2) 0.0240(5) 0.29780(8) 0.0176(9) Uani 1 1 d . . . . .
C218 C 0.3795(2) 0.0284(5) 0.28951(9) 0.0212(9) Uani 1 1 d . . . . .
H218 H 0.368111 0.068362 0.273055 0.025 Uiso 1 1 calc R U . . .
C219 C 0.3252(3) -0.0252(5) 0.30519(10) 0.0262(10) Uani 1 1 d . . . . .
H219 H 0.276621 -0.022129 0.299489 0.031 Uiso 1 1 calc R U . . .
C220 C 0.3417(3) -0.0835(5) 0.32932(9) 0.0277(10) Uani 1 1 d . . . . .
H220 H 0.304127 -0.117336 0.340268 0.033 Uiso 1 1 calc R U . . .
C221 C 0.4123(3) -0.0926(5) 0.33743(9) 0.0255(10) Uani 1 1 d . . . . .
H221 H 0.423627 -0.134268 0.353764 0.031 Uiso 1 1 calc R U . . .
C222 C 0.4673(2) -0.0397(5) 0.32136(8) 0.0199(9) Uani 1 1 d . . . . .
H222 H 0.516175 -0.047665 0.326670 0.024 Uiso 1 1 calc R U . . .
C223 C 0.6313(2) 0.3356(5) 0.40141(8) 0.0227(9) Uani 1 1 d . . . . .
H22A H 0.646749 0.234520 0.397734 0.034 Uiso 1 1 calc R U . . .
H22B H 0.578538 0.340709 0.401056 0.034 Uiso 1 1 calc R U . . .
H22C H 0.648678 0.364909 0.418524 0.034 Uiso 1 1 calc R U . . .
Fe3 Fe 0.81754(3) 0.92352(7) 0.43521(2) 0.01518(14) Uani 1 1 d . . . . .
N3 N 0.69024(19) 0.9040(4) 0.39621(6) 0.0195(7) Uani 1 1 d . . . . .
H3N H 0.672487 0.814048 0.400941 0.023 Uiso 1 1 d R U . . .
B3 B 0.6982(3) 0.5427(6) 0.45793(10) 0.0232(10) Uani 1 1 d . . . . .
H7B H 0.659769 0.600645 0.470476 0.028 Uiso 1 1 d R U . . .
H8B H 0.686369 0.584145 0.438175 0.028 Uiso 1 1 d R U . . .
H9B H 0.693270 0.432245 0.459176 0.028 Uiso 1 1 d R U . . .
P3 P 0.79243(5) 0.60411(11) 0.46896(2) 0.0149(2) Uani 1 1 d . . . . .
S3 S 0.65781(6) 0.95143(12) 0.36781(2) 0.0193(2) Uani 1 1 d . . . . .
O31 O 0.58162(17) 0.9269(4) 0.36942(6) 0.0291(7) Uani 1 1 d . . . . .
O32 O 0.68367(18) 1.0978(3) 0.36244(6) 0.0248(7) Uani 1 1 d . . . . .
C301 C 0.7662(2) 0.9137(5) 0.40019(7) 0.0177(8) Uani 1 1 d . . . . .
C302 C 0.8139(2) 0.7923(5) 0.40245(8) 0.0204(9) Uani 1 1 d . . . . .
H302 H 0.801161 0.691039 0.401520 0.024 Uiso 1 1 calc R U . . .
C303 C 0.8848(2) 0.8506(5) 0.40640(8) 0.0237(9) Uani 1 1 d . . . . .
H303 H 0.927482 0.794540 0.408825 0.028 Uiso 1 1 calc R U . . .
C304 C 0.8801(3) 1.0059(5) 0.40604(10) 0.0249(11) Uani 1 1 d . . . . .
H304 H 0.919409 1.072094 0.407919 0.030 Uiso 1 1 calc R U . . .
C305 C 0.8063(2) 1.0470(5) 0.40238(8) 0.0214(9) Uani 1 1 d . . . . .
H305 H 0.787616 1.144399 0.401575 0.026 Uiso 1 1 calc R U . . .
C306 C 0.8029(2) 0.7997(4) 0.46788(8) 0.0157(8) Uani 1 1 d . . . . .
C307 C 0.8677(2) 0.8858(5) 0.46985(8) 0.0182(8) Uani 1 1 d . . . . .
H307 H 0.915073 0.848443 0.472214 0.022 Uiso 1 1 calc R U . . .
C308 C 0.8483(2) 1.0359(5) 0.46764(8) 0.0216(9) Uani 1 1 d . . . . .
H308 H 0.880719 1.116835 0.468152 0.026 Uiso 1 1 calc R U . . .
C309 C 0.7723(3) 1.0457(5) 0.46451(8) 0.0231(9) Uani 1 1 d . . . . .
H309 H 0.745265 1.133978 0.462653 0.028 Uiso 1 1 calc R U . . .
C310 C 0.7441(2) 0.9011(5) 0.46465(8) 0.0188(9) Uani 1 1 d . . . . .
H310 H 0.694765 0.875283 0.462912 0.023 Uiso 1 1 calc R U . . .
C311 C 0.8075(2) 0.5472(5) 0.50209(8) 0.0165(8) Uani 1 1 d . . . . .
C312 C 0.7929(2) 0.6425(5) 0.52258(8) 0.0189(8) Uani 1 1 d . . . . .
H312 H 0.779453 0.741708 0.519208 0.023 Uiso 1 1 calc R U . . .
C313 C 0.7978(2) 0.5929(5) 0.54788(8) 0.0231(9) Uani 1 1 d . . . . .
H313 H 0.788230 0.658175 0.561796 0.028 Uiso 1 1 calc R U . . .
C314 C 0.8169(2) 0.4472(5) 0.55281(9) 0.0242(10) Uani 1 1 d . . . . .
H314 H 0.820005 0.413040 0.570113 0.029 Uiso 1 1 calc R U . . .
C315 C 0.8312(2) 0.3525(5) 0.53265(9) 0.0247(9) Uani 1 1 d . . . . .
H315 H 0.844547 0.253340 0.536073 0.030 Uiso 1 1 calc R U . . .
C316 C 0.8262(2) 0.4020(5) 0.50735(9) 0.0212(9) Uani 1 1 d . . . . .
H316 H 0.835713 0.336057 0.493516 0.025 Uiso 1 1 calc R U . . .
C317 C 0.8670(2) 0.5250(5) 0.45102(8) 0.0173(8) Uani 1 1 d . . . . .
C318 C 0.9384(2) 0.5391(5) 0.45921(9) 0.0223(9) Uani 1 1 d . . . . .
H318 H 0.948492 0.583347 0.475435 0.027 Uiso 1 1 calc R U . . .
C319 C 0.9943(3) 0.4896(5) 0.44399(11) 0.0268(11) Uani 1 1 d . . . . .
H319 H 1.042730 0.500651 0.449638 0.032 Uiso 1 1 calc R U . . .
C320 C 0.9797(3) 0.4234(5) 0.42032(9) 0.0290(10) Uani 1 1 d . . . . .
H320 H 1.018165 0.390093 0.409720 0.035 Uiso 1 1 calc R U . . .
C321 C 0.9091(3) 0.4060(5) 0.41221(9) 0.0253(10) Uani 1 1 d . . . . .
H321 H 0.899046 0.359835 0.396138 0.030 Uiso 1 1 calc R U . . .
C322 C 0.8530(2) 0.4562(5) 0.42760(8) 0.0215(9) Uani 1 1 d . . . . .
H322 H 0.804582 0.443266 0.422074 0.026 Uiso 1 1 calc R U . . .
C323 C 0.6952(2) 0.8335(5) 0.34437(8) 0.0226(9) Uani 1 1 d . . . . .
H32A H 0.677936 0.732790 0.347258 0.034 Uiso 1 1 calc R U . . .
H32B H 0.747825 0.835668 0.345664 0.034 Uiso 1 1 calc R U . . .
H32C H 0.680491 0.866477 0.327130 0.034 Uiso 1 1 calc R U . . .
Fe4 Fe 0.24642(3) 0.92212(7) 0.68486(2) 0.01327(13) Uani 1 1 d . . . . .
N4 N 0.37887(19) 0.9071(4) 0.64796(6) 0.0188(7) Uani 1 1 d . . . . .
H4N H 0.398751 0.818798 0.653759 0.023 Uiso 1 1 d R U . . .
B4 B 0.3658(3) 0.5457(6) 0.70874(10) 0.0215(10) Uani 1 1 d . . . . .
H10B H 0.402413 0.596815 0.723748 0.026 Uiso 1 1 d R U . . .
H11B H 0.372713 0.591015 0.687849 0.026 Uiso 1 1 d R U . . .
H12B H 0.365114 0.431814 0.708248 0.026 Uiso 1 1 d R U . . .
P4 P 0.27096(5) 0.60608(11) 0.71960(2) 0.0148(2) Uani 1 1 d . . . . .
S4 S 0.41248(6) 0.95388(12) 0.61969(2) 0.0192(2) Uani 1 1 d . . . . .
O41 O 0.48853(17) 0.9311(4) 0.62184(6) 0.0296(7) Uani 1 1 d . . . . .
O42 O 0.38577(18) 1.0983(3) 0.61380(6) 0.0240(7) Uani 1 1 d . . . . .
C401 C 0.3020(2) 0.9138(5) 0.65070(7) 0.0157(8) Uani 1 1 d . . . . .
C402 C 0.2552(2) 0.7896(5) 0.65249(7) 0.0177(8) Uani 1 1 d . . . . .
H402 H 0.269278 0.688959 0.652017 0.021 Uiso 1 1 calc R U . . .
C403 C 0.1837(2) 0.8436(5) 0.65511(8) 0.0223(9) Uani 1 1 d . . . . .
H403 H 0.141517 0.785204 0.656829 0.027 Uiso 1 1 calc R U . . .
C404 C 0.1862(3) 0.9995(5) 0.65473(9) 0.0230(10) Uani 1 1 d . . . . .
H404 H 0.145901 1.063603 0.656044 0.028 Uiso 1 1 calc R U . . .
C405 C 0.2596(2) 1.0439(5) 0.65203(8) 0.0198(9) Uani 1 1 d . . . . .
H405 H 0.276957 1.142300 0.651262 0.024 Uiso 1 1 calc R U . . .
C406 C 0.2593(2) 0.8014(4) 0.71799(7) 0.0153(8) Uani 1 1 d . . . . .
C407 C 0.1938(2) 0.8874(5) 0.71909(8) 0.0188(9) Uani 1 1 d . . . . .
H407 H 0.146341 0.849557 0.720995 0.023 Uiso 1 1 calc R U . . .
C408 C 0.2128(2) 1.0386(5) 0.71682(8) 0.0184(9) Uani 1 1 d . . . . .
H408 H 0.180341 1.119430 0.717041 0.022 Uiso 1 1 calc R U . . .
C409 C 0.2895(2) 1.0478(5) 0.71414(8) 0.0197(9) Uani 1 1 d . . . . .
H409 H 0.316627 1.135906 0.712278 0.024 Uiso 1 1 calc R U . . .
C410 C 0.3180(2) 0.9026(5) 0.71476(8) 0.0160(8) Uani 1 1 d . . . . .
H410 H 0.367469 0.876875 0.713284 0.019 Uiso 1 1 calc R U . . .
C411 C 0.2541(2) 0.5487(5) 0.75258(8) 0.0146(8) Uani 1 1 d . . . . .
C412 C 0.2676(2) 0.4010(5) 0.75870(8) 0.0201(9) Uani 1 1 d . . . . .
H412 H 0.282693 0.334464 0.745605 0.024 Uiso 1 1 calc R U . . .
C413 C 0.2591(2) 0.3518(5) 0.78383(9) 0.0232(9) Uani 1 1 d . . . . .
H413 H 0.267738 0.251302 0.787884 0.028 Uiso 1 1 calc R U . . .
C414 C 0.2381(2) 0.4486(5) 0.80305(8) 0.0226(9) Uani 1 1 d . . . . .
H414 H 0.233230 0.415095 0.820338 0.027 Uiso 1 1 calc R U . . .
C415 C 0.2242(2) 0.5940(5) 0.79701(8) 0.0212(9) Uani 1 1 d . . . . .
H415 H 0.208827 0.659773 0.810185 0.025 Uiso 1 1 calc R U . . .
C416 C 0.2324(2) 0.6452(5) 0.77195(8) 0.0177(8) Uani 1 1 d . . . . .
H416 H 0.223141 0.745735 0.768015 0.021 Uiso 1 1 calc R U . . .
C417 C 0.1984(2) 0.5232(5) 0.70120(8) 0.0174(9) Uani 1 1 d . . . . .
C418 C 0.2145(2) 0.4570(5) 0.67762(8) 0.0214(9) Uani 1 1 d . . . . .
H418 H 0.263274 0.447606 0.672308 0.026 Uiso 1 1 calc R U . . .
C419 C 0.1598(3) 0.4047(5) 0.66188(9) 0.0262(10) Uani 1 1 d . . . . .
H419 H 0.171026 0.361501 0.645665 0.031 Uiso 1 1 calc R U . . .
C420 C 0.0886(3) 0.4155(5) 0.66984(9) 0.0280(10) Uani 1 1 d . . . . .
H420 H 0.051035 0.380866 0.658941 0.034 Uiso 1 1 calc R U . . .
C421 C 0.0720(3) 0.4767(5) 0.69371(10) 0.0264(10) Uani 1 1 d . . . . .
H421 H 0.023246 0.481587 0.699248 0.032 Uiso 1 1 calc R U . . .
C422 C 0.1262(2) 0.5306(5) 0.70943(9) 0.0208(9) Uani 1 1 d . . . . .
H422 H 0.114691 0.572523 0.725732 0.025 Uiso 1 1 calc R U . . .
C423 C 0.3768(2) 0.8334(5) 0.59646(8) 0.0216(9) Uani 1 1 d . . . . .
H42A H 0.393181 0.863437 0.579250 0.032 Uiso 1 1 calc R U . . .
H42B H 0.324073 0.836718 0.597129 0.032 Uiso 1 1 calc R U . . .
H42C H 0.393296 0.732880 0.600020 0.032 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 C106 2.037(4) . ?
Fe1 C104 2.039(5) . ?
Fe1 C105 2.039(4) . ?
Fe1 C110 2.041(4) . ?
Fe1 C107 2.041(4) . ?
Fe1 C101 2.045(4) . ?
Fe1 C109 2.052(4) . ?
Fe1 C103 2.055(4) . ?
Fe1 C108 2.060(4) . ?
Fe1 C102 2.064(4) . ?
N1 C101 1.432(6) . ?
N1 S1 1.648(3) . ?
N1 H1N 0.8719 . ?
B1 P1 1.922(5) . ?
B1 H1B 1.1204 . ?
B1 H2B 0.9677 . ?
B1 H3B 1.1673 . ?
P1 C106 1.790(4) . ?
P1 C117 1.808(4) . ?
P1 C111 1.818(4) . ?
S1 O11 1.437(3) . ?
S1 O12 1.442(3) . ?
S1 C123 1.758(4) . ?
C101 C102 1.418(6) . ?
C101 C105 1.420(6) . ?
C102 C103 1.421(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.415(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.427(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.436(6) . ?
C106 C107 1.438(5) . ?
C107 C108 1.422(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.427(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.411(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.381(6) . ?
C111 C116 1.384(6) . ?
C112 C113 1.389(6) . ?
C112 H112 0.9500 . ?
C113 C115 1.366(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(7) . ?
C114 C116 1.394(6) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.393(6) . ?
C117 C118 1.396(6) . ?
C118 C119 1.398(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.391(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.372(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.389(7) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
Fe2 C205 2.040(4) . ?
Fe2 C201 2.048(4) . ?
Fe2 C208 2.049(4) . ?
Fe2 C204 2.049(5) . ?
Fe2 C207 2.049(4) . ?
Fe2 C206 2.050(4) . ?
Fe2 C210 2.050(4) . ?
Fe2 C209 2.051(4) . ?
Fe2 C203 2.056(4) . ?
Fe2 C202 2.068(4) . ?
N2 C201 1.423(6) . ?
N2 S2 1.643(3) . ?
N2 H2N 0.9555 . ?
B2 P2 1.917(5) . ?
B2 H4B 1.1725 . ?
B2 H5B 1.1140 . ?
B2 H6B 1.0094 . ?
P2 C206 1.788(4) . ?
P2 C217 1.813(4) . ?
P2 C211 1.821(4) . ?
S2 O21 1.430(4) . ?
S2 O22 1.445(4) . ?
S2 C223 1.756(4) . ?
C201 C202 1.421(6) . ?
C201 C205 1.427(6) . ?
C202 C203 1.421(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.426(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.428(7) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.436(6) . ?
C206 C210 1.445(6) . ?
C207 C208 1.420(6) . ?
C207 H207 0.9500 . ?
C208 C209 1.423(6) . ?
C208 H208 0.9500 . ?
C209 C210 1.421(6) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 C216 1.392(6) . ?
C211 C212 1.394(6) . ?
C212 C213 1.390(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.380(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.384(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C222 1.384(6) . ?
C217 C218 1.393(6) . ?
C218 C219 1.382(7) . ?
C218 H218 0.9500 . ?
C219 C220 1.391(7) . ?
C219 H219 0.9500 . ?
C220 C221 1.379(7) . ?
C220 H220 0.9500 . ?
C221 C222 1.402(6) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
Fe3 C308 2.046(4) . ?
Fe3 C304 2.047(5) . ?
Fe3 C305 2.047(4) . ?
Fe3 C306 2.049(4) . ?
Fe3 C307 2.050(4) . ?
Fe3 C301 2.050(4) . ?
Fe3 C303 2.055(4) . ?
Fe3 C310 2.055(4) . ?
Fe3 C309 2.059(5) . ?
Fe3 C302 2.074(4) . ?
N3 C301 1.427(5) . ?
N3 S3 1.646(3) . ?
N3 H3N 0.9136 . ?
B3 P3 1.923(5) . ?
B3 H7B 1.0987 . ?
B3 H8B 1.1122 . ?
B3 H9B 1.0083 . ?
P3 C306 1.787(4) . ?
P3 C311 1.813(4) . ?
P3 C317 1.815(5) . ?
S3 O31 1.434(3) . ?
S3 O32 1.440(3) . ?
S3 C323 1.761(4) . ?
C301 C302 1.418(6) . ?
C301 C305 1.425(6) . ?
C302 C303 1.433(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.412(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.433(7) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C310 1.436(6) . ?
C306 C307 1.438(6) . ?
C307 C308 1.414(6) . ?
C307 H307 0.9500 . ?
C308 C309 1.423(6) . ?
C308 H308 0.9500 . ?
C309 C310 1.413(6) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C311 C316 1.390(6) . ?
C311 C312 1.396(6) . ?
C312 C313 1.389(6) . ?
C312 H312 0.9500 . ?
C313 C314 1.392(7) . ?
C313 H313 0.9500 . ?
C314 C315 1.378(7) . ?
C314 H314 0.9500 . ?
C315 C316 1.388(6) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C322 1.389(6) . ?
C317 C318 1.397(6) . ?
C318 C319 1.379(7) . ?
C318 H318 0.9500 . ?
C319 C320 1.392(7) . ?
C319 H319 0.9500 . ?
C320 C321 1.386(7) . ?
C320 H320 0.9500 . ?
C321 C322 1.388(6) . ?
C321 H321 0.9500 . ?
C322 H322 0.9500 . ?
C323 H32A 0.9800 . ?
C323 H32B 0.9800 . ?
C323 H32C 0.9800 . ?
Fe4 C405 2.043(4) . ?
Fe4 C404 2.044(5) . ?
Fe4 C410 2.048(4) . ?
Fe4 C407 2.049(4) . ?
Fe4 C401 2.049(4) . ?
Fe4 C406 2.050(4) . ?
Fe4 C403 2.058(4) . ?
Fe4 C409 2.059(4) . ?
Fe4 C408 2.060(4) . ?
Fe4 C402 2.070(4) . ?
N4 C401 1.435(5) . ?
N4 S4 1.647(3) . ?
N4 H4N 0.9323 . ?
B4 P4 1.928(5) . ?
B4 H10B 1.1316 . ?
B4 H11B 1.1644 . ?
B4 H12B 1.0340 . ?
P4 C406 1.788(4) . ?
P4 C411 1.813(4) . ?
P4 C417 1.813(5) . ?
S4 O41 1.431(3) . ?
S4 O42 1.434(3) . ?
S4 C423 1.755(4) . ?
C401 C405 1.420(6) . ?
C401 C402 1.426(6) . ?
C402 C403 1.421(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.416(7) . ?
C403 H403 0.9500 . ?
C404 C405 1.428(7) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C410 1.435(6) . ?
C406 C407 1.446(6) . ?
C407 C408 1.422(6) . ?
C407 H407 0.9500 . ?
C408 C409 1.432(6) . ?
C408 H408 0.9500 . ?
C409 C410 1.421(6) . ?
C409 H409 0.9500 . ?
C410 H410 0.9500 . ?
C411 C416 1.392(6) . ?
C411 C412 1.400(6) . ?
C412 C413 1.385(6) . ?
C412 H412 0.9500 . ?
C413 C414 1.384(7) . ?
C413 H413 0.9500 . ?
C414 C415 1.381(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.387(6) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C418 1.394(6) . ?
C417 C422 1.408(6) . ?
C418 C419 1.386(6) . ?
C418 H418 0.9500 . ?
C419 C420 1.388(7) . ?
C419 H419 0.9500 . ?
C420 C421 1.390(7) . ?
C420 H420 0.9500 . ?
C421 C422 1.383(7) . ?
C421 H421 0.9500 . ?
C422 H422 0.9500 . ?
C423 H42A 0.9800 . ?
C423 H42B 0.9800 . ?
C423 H42C 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
C106 Fe1 C104 153.08(18) . . ?
C106 Fe1 C105 165.63(18) . . ?
C104 Fe1 C105 40.96(19) . . ?
C106 Fe1 C110 41.24(16) . . ?
C104 Fe1 C110 163.01(19) . . ?
C105 Fe1 C110 126.09(18) . . ?
C106 Fe1 C107 41.28(16) . . ?
C104 Fe1 C107 117.24(19) . . ?
C105 Fe1 C107 150.43(18) . . ?
C110 Fe1 C107 69.08(16) . . ?
C106 Fe1 C101 129.42(17) . . ?
C104 Fe1 C101 68.11(19) . . ?
C105 Fe1 C101 40.68(18) . . ?
C110 Fe1 C101 109.26(17) . . ?
C107 Fe1 C101 167.50(17) . . ?
C106 Fe1 C109 68.65(17) . . ?
C104 Fe1 C109 124.9(2) . . ?
C105 Fe1 C109 105.59(18) . . ?
C110 Fe1 C109 40.32(18) . . ?
C107 Fe1 C109 68.51(17) . . ?
C101 Fe1 C109 118.80(18) . . ?
C106 Fe1 C103 120.64(18) . . ?
C104 Fe1 C103 40.4(2) . . ?
C105 Fe1 C103 68.61(19) . . ?
C110 Fe1 C103 155.70(19) . . ?
C107 Fe1 C103 108.16(17) . . ?
C101 Fe1 C103 67.93(17) . . ?
C109 Fe1 C103 163.0(2) . . ?
C106 Fe1 C108 68.75(17) . . ?
C104 Fe1 C108 105.5(2) . . ?
C105 Fe1 C108 116.07(18) . . ?
C110 Fe1 C108 68.35(17) . . ?
C107 Fe1 C108 40.57(17) . . ?
C101 Fe1 C108 151.39(18) . . ?
C109 Fe1 C108 40.60(17) . . ?
C103 Fe1 C108 126.18(19) . . ?
C106 Fe1 C102 110.58(16) . . ?
C104 Fe1 C102 68.00(19) . . ?
C105 Fe1 C102 68.48(18) . . ?
C110 Fe1 C102 121.67(18) . . ?
C107 Fe1 C102 129.13(17) . . ?
C101 Fe1 C102 40.37(16) . . ?
C109 Fe1 C102 154.10(18) . . ?
C103 Fe1 C102 40.36(18) . . ?
C108 Fe1 C102 165.08(18) . . ?
C101 N1 S1 117.7(3) . . ?
C101 N1 H1N 113.1 . . ?
S1 N1 H1N 109.9 . . ?
P1 B1 H1B 106.3 . . ?
P1 B1 H2B 108.2 . . ?
H1B B1 H2B 113.8 . . ?
P1 B1 H3B 102.9 . . ?
H1B B1 H3B 111.1 . . ?
H2B B1 H3B 113.6 . . ?
C106 P1 C117 107.4(2) . . ?
C106 P1 C111 106.82(19) . . ?
C117 P1 C111 105.99(19) . . ?
C106 P1 B1 112.2(2) . . ?
C117 P1 B1 114.4(2) . . ?
C111 P1 B1 109.6(2) . . ?
O11 S1 O12 119.4(2) . . ?
O11 S1 N1 105.7(2) . . ?
O12 S1 N1 106.49(19) . . ?
O11 S1 C123 109.5(2) . . ?
O12 S1 C123 107.1(2) . . ?
N1 S1 C123 108.2(2) . . ?
C102 C101 C105 108.9(4) . . ?
C102 C101 N1 125.3(4) . . ?
C105 C101 N1 125.8(4) . . ?
C102 C101 Fe1 70.5(2) . . ?
C105 C101 Fe1 69.5(2) . . ?
N1 C101 Fe1 125.5(3) . . ?
C101 C102 C103 107.6(4) . . ?
C101 C102 Fe1 69.1(2) . . ?
C103 C102 Fe1 69.5(2) . . ?
C101 C102 H102 126.2 . . ?
C103 C102 H102 126.2 . . ?
Fe1 C102 H102 126.8 . . ?
C104 C103 C102 108.0(4) . . ?
C104 C103 Fe1 69.2(3) . . ?
C102 C103 Fe1 70.2(2) . . ?
C104 C103 H103 126.0 . . ?
C102 C103 H103 126.0 . . ?
Fe1 C103 H103 126.2 . . ?
C103 C104 C105 108.6(4) . . ?
C103 C104 Fe1 70.4(3) . . ?
C105 C104 Fe1 69.5(3) . . ?
C103 C104 H104 125.7 . . ?
C105 C104 H104 125.7 . . ?
Fe1 C104 H104 126.0 . . ?
C101 C105 C104 106.9(4) . . ?
C101 C105 Fe1 69.9(2) . . ?
C104 C105 Fe1 69.5(3) . . ?
C101 C105 H105 126.5 . . ?
C104 C105 H105 126.5 . . ?
Fe1 C105 H105 125.7 . . ?
C110 C106 C107 107.3(4) . . ?
C110 C106 P1 123.1(3) . . ?
C107 C106 P1 129.6(3) . . ?
C110 C106 Fe1 69.6(2) . . ?
C107 C106 Fe1 69.5(2) . . ?
P1 C106 Fe1 125.8(2) . . ?
C108 C107 C106 108.0(4) . . ?
C108 C107 Fe1 70.4(2) . . ?
C106 C107 Fe1 69.2(2) . . ?
C108 C107 H107 126.0 . . ?
C106 C107 H107 126.0 . . ?
Fe1 C107 H107 126.0 . . ?
C107 C108 C109 108.0(4) . . ?
C107 C108 Fe1 69.0(2) . . ?
C109 C108 Fe1 69.4(2) . . ?
C107 C108 H108 126.0 . . ?
C109 C108 H108 126.0 . . ?
Fe1 C108 H108 127.1 . . ?
C110 C109 C108 108.5(4) . . ?
C110 C109 Fe1 69.4(2) . . ?
C108 C109 Fe1 70.0(3) . . ?
C110 C109 H109 125.7 . . ?
C108 C109 H109 125.7 . . ?
Fe1 C109 H109 126.5 . . ?
C109 C110 C106 108.2(4) . . ?
C109 C110 Fe1 70.3(3) . . ?
C106 C110 Fe1 69.2(2) . . ?
C109 C110 H110 125.9 . . ?
C106 C110 H110 125.9 . . ?
Fe1 C110 H110 126.2 . . ?
C112 C111 C116 119.6(4) . . ?
C112 C111 P1 122.3(3) . . ?
C116 C111 P1 118.0(3) . . ?
C111 C112 C113 119.5(4) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C115 C113 C112 121.0(5) . . ?
C115 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C115 C114 C116 120.1(4) . . ?
C115 C114 H114 120.0 . . ?
C116 C114 H114 120.0 . . ?
C113 C115 C114 119.8(4) . . ?
C113 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C111 C116 C114 120.0(4) . . ?
C111 C116 H116 120.0 . . ?
C114 C116 H116 120.0 . . ?
C122 C117 C118 119.9(4) . . ?
C122 C117 P1 118.3(3) . . ?
C118 C117 P1 121.8(3) . . ?
C117 C118 C119 119.1(5) . . ?
C117 C118 H118 120.5 . . ?
C119 C118 H118 120.5 . . ?
C120 C119 C118 120.2(5) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C121 C120 C119 120.6(5) . . ?
C121 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C120 C121 C122 119.8(5) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C121 C122 C117 120.4(5) . . ?
C121 C122 H122 119.8 . . ?
C117 C122 H122 119.8 . . ?
S1 C123 H12A 109.5 . . ?
S1 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
S1 C123 H12D 109.5 . . ?
H12A C123 H12D 109.5 . . ?
H12C C123 H12D 109.5 . . ?
C205 Fe2 C201 40.87(18) . . ?
C205 Fe2 C208 115.62(19) . . ?
C201 Fe2 C208 150.06(18) . . ?
C205 Fe2 C204 40.89(19) . . ?
C201 Fe2 C204 68.40(19) . . ?
C208 Fe2 C204 106.28(19) . . ?
C205 Fe2 C207 150.00(18) . . ?
C201 Fe2 C207 168.32(18) . . ?
C208 Fe2 C207 40.57(18) . . ?
C204 Fe2 C207 117.60(19) . . ?
C205 Fe2 C206 166.04(17) . . ?
C201 Fe2 C206 129.54(17) . . ?
C208 Fe2 C206 68.52(17) . . ?
C204 Fe2 C206 152.79(18) . . ?
C207 Fe2 C206 41.02(16) . . ?
C205 Fe2 C210 126.18(18) . . ?
C201 Fe2 C210 108.18(17) . . ?
C208 Fe2 C210 68.25(18) . . ?
C204 Fe2 C210 163.68(18) . . ?
C207 Fe2 C210 68.97(16) . . ?
C206 Fe2 C210 41.27(16) . . ?
C205 Fe2 C209 105.02(18) . . ?
C201 Fe2 C209 117.02(18) . . ?
C208 Fe2 C209 40.61(17) . . ?
C204 Fe2 C209 125.50(19) . . ?
C207 Fe2 C209 68.70(17) . . ?
C206 Fe2 C209 68.89(17) . . ?
C210 Fe2 C209 40.54(18) . . ?
C205 Fe2 C203 68.59(18) . . ?
C201 Fe2 C203 68.05(17) . . ?
C208 Fe2 C203 128.04(18) . . ?
C204 Fe2 C203 40.65(19) . . ?
C207 Fe2 C203 109.32(17) . . ?
C206 Fe2 C203 120.43(17) . . ?
C210 Fe2 C203 154.44(18) . . ?
C209 Fe2 C203 164.49(19) . . ?
C205 Fe2 C202 68.46(18) . . ?
C201 Fe2 C202 40.38(17) . . ?
C208 Fe2 C202 167.03(18) . . ?
C204 Fe2 C202 68.15(18) . . ?
C207 Fe2 C202 130.41(17) . . ?
C206 Fe2 C202 110.69(16) . . ?
C210 Fe2 C202 120.33(17) . . ?
C209 Fe2 C202 152.16(17) . . ?
C203 Fe2 C202 40.30(17) . . ?
C201 N2 S2 117.4(3) . . ?
C201 N2 H2N 110.4 . . ?
S2 N2 H2N 110.4 . . ?
P2 B2 H4B 108.0 . . ?
P2 B2 H5B 106.0 . . ?
H4B B2 H5B 116.7 . . ?
P2 B2 H6B 109.6 . . ?
H4B B2 H6B 109.8 . . ?
H5B B2 H6B 106.6 . . ?
C206 P2 C217 106.89(19) . . ?
C206 P2 C211 107.9(2) . . ?
C217 P2 C211 104.4(2) . . ?
C206 P2 B2 112.2(2) . . ?
C217 P2 B2 114.4(2) . . ?
C211 P2 B2 110.7(2) . . ?
O21 S2 O22 119.4(2) . . ?
O21 S2 N2 105.9(2) . . ?
O22 S2 N2 106.75(19) . . ?
O21 S2 C223 109.7(2) . . ?
O22 S2 C223 106.4(2) . . ?
N2 S2 C223 108.2(2) . . ?
C202 C201 N2 125.9(4) . . ?
C202 C201 C205 108.5(4) . . ?
N2 C201 C205 125.6(4) . . ?
C202 C201 Fe2 70.6(2) . . ?
N2 C201 Fe2 126.0(3) . . ?
C205 C201 Fe2 69.3(2) . . ?
C203 C202 C201 107.8(4) . . ?
C203 C202 Fe2 69.4(2) . . ?
C201 C202 Fe2 69.0(2) . . ?
C203 C202 H202 126.1 . . ?
C201 C202 H202 126.1 . . ?
Fe2 C202 H202 127.0 . . ?
C202 C203 C204 108.3(4) . . ?
C202 C203 Fe2 70.3(2) . . ?
C204 C203 Fe2 69.4(3) . . ?
C202 C203 H203 125.9 . . ?
C204 C203 H203 125.9 . . ?
Fe2 C203 H203 126.0 . . ?
C203 C204 C205 107.9(4) . . ?
C203 C204 Fe2 69.9(3) . . ?
C205 C204 Fe2 69.2(3) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Fe2 C204 H204 126.4 . . ?
C201 C205 C204 107.5(4) . . ?
C201 C205 Fe2 69.9(2) . . ?
C204 C205 Fe2 69.9(3) . . ?
C201 C205 H205 126.3 . . ?
C204 C205 H205 126.3 . . ?
Fe2 C205 H205 125.6 . . ?
C207 C206 C210 107.3(4) . . ?
C207 C206 P2 129.6(3) . . ?
C210 C206 P2 123.1(3) . . ?
C207 C206 Fe2 69.5(2) . . ?
C210 C206 Fe2 69.4(2) . . ?
P2 C206 Fe2 125.8(2) . . ?
C208 C207 C206 107.7(4) . . ?
C208 C207 Fe2 69.7(2) . . ?
C206 C207 Fe2 69.5(2) . . ?
C208 C207 H207 126.1 . . ?
C206 C207 H207 126.1 . . ?
Fe2 C207 H207 126.2 . . ?
C207 C208 C209 108.9(4) . . ?
C207 C208 Fe2 69.7(2) . . ?
C209 C208 Fe2 69.8(2) . . ?
C207 C208 H208 125.5 . . ?
C209 C208 H208 125.5 . . ?
Fe2 C208 H208 126.5 . . ?
C210 C209 C208 107.9(4) . . ?
C210 C209 Fe2 69.7(2) . . ?
C208 C209 Fe2 69.6(3) . . ?
C210 C209 H209 126.0 . . ?
C208 C209 H209 126.0 . . ?
Fe2 C209 H209 126.3 . . ?
C209 C210 C206 108.1(4) . . ?
C209 C210 Fe2 69.8(2) . . ?
C206 C210 Fe2 69.4(2) . . ?
C209 C210 H210 126.0 . . ?
C206 C210 H210 126.0 . . ?
Fe2 C210 H210 126.5 . . ?
C216 C211 C212 119.6(4) . . ?
C216 C211 P2 117.7(3) . . ?
C212 C211 P2 122.7(3) . . ?
C213 C212 C211 119.5(4) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C214 C213 C212 120.7(4) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.9(4) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 119.8(4) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C211 120.5(4) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C222 C217 C218 119.5(4) . . ?
C222 C217 P2 118.3(3) . . ?
C218 C217 P2 122.1(3) . . ?
C219 C218 C217 120.1(4) . . ?
C219 C218 H218 119.9 . . ?
C217 C218 H218 119.9 . . ?
C218 C219 C220 120.1(5) . . ?
C218 C219 H219 119.9 . . ?
C220 C219 H219 119.9 . . ?
C221 C220 C219 120.3(4) . . ?
C221 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C220 C221 C222 119.4(4) . . ?
C220 C221 H221 120.3 . . ?
C222 C221 H221 120.3 . . ?
C217 C222 C221 120.4(4) . . ?
C217 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
S2 C223 H22A 109.5 . . ?
S2 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
S2 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C308 Fe3 C304 105.4(2) . . ?
C308 Fe3 C305 115.93(19) . . ?
C304 Fe3 C305 40.99(18) . . ?
C308 Fe3 C306 68.44(17) . . ?
C304 Fe3 C306 152.24(18) . . ?
C305 Fe3 C306 166.51(17) . . ?
C308 Fe3 C307 40.38(17) . . ?
C304 Fe3 C307 116.69(19) . . ?
C305 Fe3 C307 149.85(18) . . ?
C306 Fe3 C307 41.07(16) . . ?
C308 Fe3 C301 151.32(18) . . ?
C304 Fe3 C301 68.10(18) . . ?
C305 Fe3 C301 40.70(18) . . ?
C306 Fe3 C301 130.14(17) . . ?
C307 Fe3 C301 167.88(17) . . ?
C308 Fe3 C303 125.94(19) . . ?
C304 Fe3 C303 40.3(2) . . ?
C305 Fe3 C303 68.63(18) . . ?
C306 Fe3 C303 120.23(17) . . ?
C307 Fe3 C303 107.80(17) . . ?
C301 Fe3 C303 68.04(17) . . ?
C308 Fe3 C310 68.00(18) . . ?
C304 Fe3 C310 163.74(18) . . ?
C305 Fe3 C310 127.07(18) . . ?
C306 Fe3 C310 40.97(16) . . ?
C307 Fe3 C310 68.60(17) . . ?
C301 Fe3 C310 110.12(17) . . ?
C303 Fe3 C310 155.45(19) . . ?
C308 Fe3 C309 40.56(18) . . ?
C304 Fe3 C309 125.3(2) . . ?
C305 Fe3 C309 105.98(19) . . ?
C306 Fe3 C309 68.45(17) . . ?
C307 Fe3 C309 68.29(17) . . ?
C301 Fe3 C309 119.07(18) . . ?
C303 Fe3 C309 163.0(2) . . ?
C310 Fe3 C309 40.19(18) . . ?
C308 Fe3 C302 165.18(18) . . ?
C304 Fe3 C302 67.96(19) . . ?
C305 Fe3 C302 68.40(18) . . ?
C306 Fe3 C302 110.86(17) . . ?
C307 Fe3 C302 129.39(17) . . ?
C301 Fe3 C302 40.22(16) . . ?
C303 Fe3 C302 40.61(17) . . ?
C310 Fe3 C302 121.90(18) . . ?
C309 Fe3 C302 154.04(18) . . ?
C301 N3 S3 118.3(3) . . ?
C301 N3 H3N 111.9 . . ?
S3 N3 H3N 110.0 . . ?
P3 B3 H7B 106.0 . . ?
P3 B3 H8B 110.8 . . ?
H7B B3 H8B 104.7 . . ?
P3 B3 H9B 110.6 . . ?
H7B B3 H9B 112.3 . . ?
H8B B3 H9B 112.2 . . ?
C306 P3 C311 107.21(19) . . ?
C306 P3 C317 107.1(2) . . ?
C311 P3 C317 104.7(2) . . ?
C306 P3 B3 112.2(2) . . ?
C311 P3 B3 109.8(2) . . ?
C317 P3 B3 115.3(2) . . ?
O31 S3 O32 118.9(2) . . ?
O31 S3 N3 105.55(19) . . ?
O32 S3 N3 106.98(19) . . ?
O31 S3 C323 109.5(2) . . ?
O32 S3 C323 107.3(2) . . ?
N3 S3 C323 108.2(2) . . ?
C302 C301 C305 109.1(4) . . ?
C302 C301 N3 125.5(4) . . ?
C305 C301 N3 125.4(4) . . ?
C302 C301 Fe3 70.8(2) . . ?
C305 C301 Fe3 69.5(2) . . ?
N3 C301 Fe3 126.1(3) . . ?
C301 C302 C303 107.3(4) . . ?
C301 C302 Fe3 69.0(2) . . ?
C303 C302 Fe3 69.0(2) . . ?
C301 C302 H302 126.3 . . ?
C303 C302 H302 126.3 . . ?
Fe3 C302 H302 127.2 . . ?
C304 C303 C302 108.1(4) . . ?
C304 C303 Fe3 69.5(3) . . ?
C302 C303 Fe3 70.4(2) . . ?
C304 C303 H303 126.0 . . ?
C302 C303 H303 126.0 . . ?
Fe3 C303 H303 125.7 . . ?
C303 C304 C305 108.7(4) . . ?
C303 C304 Fe3 70.2(3) . . ?
C305 C304 Fe3 69.5(3) . . ?
C303 C304 H304 125.7 . . ?
C305 C304 H304 125.7 . . ?
Fe3 C304 H304 126.2 . . ?
C301 C305 C304 106.8(4) . . ?
C301 C305 Fe3 69.8(2) . . ?
C304 C305 Fe3 69.5(3) . . ?
C301 C305 H305 126.6 . . ?
C304 C305 H305 126.6 . . ?
Fe3 C305 H305 125.7 . . ?
C310 C306 C307 107.2(4) . . ?
C310 C306 P3 123.9(3) . . ?
C307 C306 P3 128.9(3) . . ?
C310 C306 Fe3 69.7(2) . . ?
C307 C306 Fe3 69.5(2) . . ?
P3 C306 Fe3 125.8(2) . . ?
C308 C307 C306 107.7(4) . . ?
C308 C307 Fe3 69.7(2) . . ?
C306 C307 Fe3 69.4(2) . . ?
C308 C307 H307 126.1 . . ?
C306 C307 H307 126.1 . . ?
Fe3 C307 H307 126.3 . . ?
C307 C308 C309 108.8(4) . . ?
C307 C308 Fe3 70.0(2) . . ?
C309 C308 Fe3 70.2(3) . . ?
C307 C308 H308 125.6 . . ?
C309 C308 H308 125.6 . . ?
Fe3 C308 H308 125.8 . . ?
C310 C309 C308 107.9(4) . . ?
C310 C309 Fe3 69.8(3) . . ?
C308 C309 Fe3 69.2(3) . . ?
C310 C309 H309 126.0 . . ?
C308 C309 H309 126.0 . . ?
Fe3 C309 H309 126.5 . . ?
C309 C310 C306 108.4(4) . . ?
C309 C310 Fe3 70.1(3) . . ?
C306 C310 Fe3 69.3(2) . . ?
C309 C310 H310 125.8 . . ?
C306 C310 H310 125.8 . . ?
Fe3 C310 H310 126.4 . . ?
C316 C311 C312 119.2(4) . . ?
C316 C311 P3 119.6(3) . . ?
C312 C311 P3 120.8(3) . . ?
C313 C312 C311 120.2(4) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C312 C313 C314 119.9(4) . . ?
C312 C313 H313 120.1 . . ?
C314 C313 H313 120.1 . . ?
C315 C314 C313 120.2(4) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 120.0(4) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C315 C316 C311 120.6(4) . . ?
C315 C316 H316 119.7 . . ?
C311 C316 H316 119.7 . . ?
C322 C317 C318 118.9(4) . . ?
C322 C317 P3 118.9(3) . . ?
C318 C317 P3 122.1(3) . . ?
C319 C318 C317 120.7(4) . . ?
C319 C318 H318 119.6 . . ?
C317 C318 H318 119.6 . . ?
C318 C319 C320 119.8(5) . . ?
C318 C319 H319 120.1 . . ?
C320 C319 H319 120.1 . . ?
C321 C320 C319 120.1(4) . . ?
C321 C320 H320 120.0 . . ?
C319 C320 H320 120.0 . . ?
C320 C321 C322 119.9(4) . . ?
C320 C321 H321 120.1 . . ?
C322 C321 H321 120.1 . . ?
C321 C322 C317 120.6(4) . . ?
C321 C322 H322 119.7 . . ?
C317 C322 H322 119.7 . . ?
S3 C323 H32A 109.5 . . ?
S3 C323 H32B 109.5 . . ?
H32A C323 H32B 109.5 . . ?
S3 C323 H32C 109.5 . . ?
H32A C323 H32C 109.5 . . ?
H32B C323 H32C 109.5 . . ?
C405 Fe4 C404 40.91(19) . . ?
C405 Fe4 C410 126.74(18) . . ?
C404 Fe4 C410 164.10(19) . . ?
C405 Fe4 C407 149.40(18) . . ?
C404 Fe4 C407 116.92(19) . . ?
C410 Fe4 C407 69.02(16) . . ?
C405 Fe4 C401 40.62(17) . . ?
C404 Fe4 C401 68.20(18) . . ?
C410 Fe4 C401 108.85(16) . . ?
C407 Fe4 C401 168.96(17) . . ?
C405 Fe4 C406 166.40(17) . . ?
C404 Fe4 C406 152.44(19) . . ?
C410 Fe4 C406 41.00(16) . . ?
C407 Fe4 C406 41.32(16) . . ?
C401 Fe4 C406 130.12(16) . . ?
C405 Fe4 C403 68.42(18) . . ?
C404 Fe4 C403 40.4(2) . . ?
C410 Fe4 C403 154.53(18) . . ?
C407 Fe4 C403 108.96(17) . . ?
C401 Fe4 C403 68.00(16) . . ?
C406 Fe4 C403 120.50(18) . . ?
C405 Fe4 C409 105.47(19) . . ?
C404 Fe4 C409 125.75(19) . . ?
C410 Fe4 C409 40.47(17) . . ?
C407 Fe4 C409 68.47(17) . . ?
C401 Fe4 C409 117.45(17) . . ?
C406 Fe4 C409 68.55(17) . . ?
C403 Fe4 C409 164.29(19) . . ?
C405 Fe4 C408 115.30(19) . . ?
C404 Fe4 C408 105.76(19) . . ?
C410 Fe4 C408 68.49(17) . . ?
C407 Fe4 C408 40.48(18) . . ?
C401 Fe4 C408 149.85(18) . . ?
C406 Fe4 C408 68.71(17) . . ?
C403 Fe4 C408 127.44(18) . . ?
C409 Fe4 C408 40.68(17) . . ?
C405 Fe4 C402 68.35(17) . . ?
C404 Fe4 C402 67.95(18) . . ?
C410 Fe4 C402 120.72(17) . . ?
C407 Fe4 C402 130.47(17) . . ?
C401 Fe4 C402 40.51(16) . . ?
C406 Fe4 C402 110.98(16) . . ?
C403 Fe4 C402 40.27(17) . . ?
C409 Fe4 C402 152.61(18) . . ?
C408 Fe4 C402 166.56(18) . . ?
C401 N4 S4 117.0(3) . . ?
C401 N4 H4N 113.5 . . ?
S4 N4 H4N 111.0 . . ?
P4 B4 H10B 103.4 . . ?
P4 B4 H11B 105.7 . . ?
H10B B4 H11B 115.3 . . ?
P4 B4 H12B 106.2 . . ?
H10B B4 H12B 115.7 . . ?
H11B B4 H12B 109.4 . . ?
C406 P4 C411 107.94(19) . . ?
C406 P4 C417 107.3(2) . . ?
C411 P4 C417 104.3(2) . . ?
C406 P4 B4 112.3(2) . . ?
C411 P4 B4 110.5(2) . . ?
C417 P4 B4 114.0(2) . . ?
O41 S4 O42 119.3(2) . . ?
O41 S4 N4 105.50(19) . . ?
O42 S4 N4 107.07(19) . . ?
O41 S4 C423 109.6(2) . . ?
O42 S4 C423 107.0(2) . . ?
N4 S4 C423 107.8(2) . . ?
C405 C401 C402 108.5(4) . . ?
C405 C401 N4 126.1(4) . . ?
C402 C401 N4 125.3(4) . . ?
C405 C401 Fe4 69.5(2) . . ?
C402 C401 Fe4 70.5(2) . . ?
N4 C401 Fe4 126.0(3) . . ?
C403 C402 C401 107.5(4) . . ?
C403 C402 Fe4 69.4(2) . . ?
C401 C402 Fe4 69.0(2) . . ?
C403 C402 H402 126.2 . . ?
C401 C402 H402 126.2 . . ?
Fe4 C402 H402 127.0 . . ?
C404 C403 C402 108.3(4) . . ?
C404 C403 Fe4 69.3(3) . . ?
C402 C403 Fe4 70.3(2) . . ?
C404 C403 H403 125.9 . . ?
C402 C403 H403 125.9 . . ?
Fe4 C403 H403 126.1 . . ?
C403 C404 C405 108.3(4) . . ?
C403 C404 Fe4 70.3(3) . . ?
C405 C404 Fe4 69.5(3) . . ?
C403 C404 H404 125.8 . . ?
C405 C404 H404 125.8 . . ?
Fe4 C404 H404 125.9 . . ?
C401 C405 C404 107.3(4) . . ?
C401 C405 Fe4 69.9(2) . . ?
C404 C405 Fe4 69.6(3) . . ?
C401 C405 H405 126.3 . . ?
C404 C405 H405 126.3 . . ?
Fe4 C405 H405 125.7 . . ?
C410 C406 C407 107.3(3) . . ?
C410 C406 P4 123.2(3) . . ?
C407 C406 P4 129.4(3) . . ?
C410 C406 Fe4 69.4(2) . . ?
C407 C406 Fe4 69.3(2) . . ?
P4 C406 Fe4 125.7(2) . . ?
C408 C407 C406 108.0(4) . . ?
C408 C407 Fe4 70.2(2) . . ?
C406 C407 Fe4 69.4(2) . . ?
C408 C407 H407 126.0 . . ?
C406 C407 H407 126.0 . . ?
Fe4 C407 H407 126.0 . . ?
C407 C408 C409 108.2(4) . . ?
C407 C408 Fe4 69.3(2) . . ?
C409 C408 Fe4 69.6(2) . . ?
C407 C408 H408 125.9 . . ?
C409 C408 H408 125.9 . . ?
Fe4 C408 H408 126.7 . . ?
C410 C409 C408 108.3(4) . . ?
C410 C409 Fe4 69.3(2) . . ?
C408 C409 Fe4 69.7(2) . . ?
C410 C409 H409 125.9 . . ?
C408 C409 H409 125.9 . . ?
Fe4 C409 H409 126.7 . . ?
C409 C410 C406 108.3(4) . . ?
C409 C410 Fe4 70.2(2) . . ?
C406 C410 Fe4 69.6(2) . . ?
C409 C410 H410 125.9 . . ?
C406 C410 H410 125.9 . . ?
Fe4 C410 H410 126.0 . . ?
C416 C411 C412 119.5(4) . . ?
C416 C411 P4 123.2(3) . . ?
C412 C411 P4 117.2(3) . . ?
C413 C412 C411 120.0(4) . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C414 C413 C412 120.3(4) . . ?
C414 C413 H413 119.9 . . ?
C412 C413 H413 119.9 . . ?
C415 C414 C413 119.8(4) . . ?
C415 C414 H414 120.1 . . ?
C413 C414 H414 120.1 . . ?
C414 C415 C416 120.8(4) . . ?
C414 C415 H415 119.6 . . ?
C416 C415 H415 119.6 . . ?
C415 C416 C411 119.7(4) . . ?
C415 C416 H416 120.2 . . ?
C411 C416 H416 120.2 . . ?
C418 C417 C422 119.4(4) . . ?
C418 C417 P4 118.7(3) . . ?
C422 C417 P4 121.9(3) . . ?
C419 C418 C417 120.4(4) . . ?
C419 C418 H418 119.8 . . ?
C417 C418 H418 119.8 . . ?
C418 C419 C420 119.9(4) . . ?
C418 C419 H419 120.0 . . ?
C420 C419 H419 120.0 . . ?
C419 C420 C421 120.2(4) . . ?
C419 C420 H420 119.9 . . ?
C421 C420 H420 119.9 . . ?
C422 C421 C420 120.3(5) . . ?
C422 C421 H421 119.9 . . ?
C420 C421 H421 119.9 . . ?
C421 C422 C417 119.8(4) . . ?
C421 C422 H422 120.1 . . ?
C417 C422 H422 120.1 . . ?
S4 C423 H42A 109.5 . . ?
S4 C423 H42B 109.5 . . ?
H42A C423 H42B 109.5 . . ?
S4 C423 H42C 109.5 . . ?
H42A C423 H42C 109.5 . . ?
H42B C423 H42C 109.5 . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057

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

data_vv27
_database_code_depnum_ccdc_archive 'CCDC 2051935'
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-01-27 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         'C46 H44 Cl4 Fe2 N2 O4 P2 Pd2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C48 H46 Cl10 Fe2 N2 O4 P2 Pd2 S2'
_chemical_formula_weight         1519.93

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'
S S 0.1246 0.1234 '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                   10.8367(6)
_cell_length_b                   11.5827(7)
_cell_length_c                   11.5985(7)
_cell_angle_alpha                84.816(2)
_cell_angle_beta                 75.910(2)
_cell_angle_gamma                79.007(2)
_cell_volume                     1384.64(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.814
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            27631
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         27.544
_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             6372
_reflns_number_gt                5698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+2.2636P] 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         6372
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.45799(2) 0.50144(2) 0.65557(2) 0.01060(5) Uani 1 1 d . . . . .
Fe Fe 0.25171(3) 0.79926(3) 0.82689(3) 0.01444(7) Uani 1 1 d . . . . .
P P 0.28534(5) 0.50054(5) 0.80648(5) 0.01129(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57736(5) 0.50590(5) 0.79146(5) 0.01772(11) Uani 1 1 d . . . . .
Cl2 Cl 0.35217(5) 0.49478(5) 0.50460(4) 0.01484(10) Uani 1 1 d . . . . .
S S 0.64588(5) 0.85168(5) 0.58826(6) 0.02078(12) Uani 1 1 d . . . . .
O1 O 0.76879(17) 0.78825(17) 0.60275(18) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.61722(17) 0.97647(15) 0.60063(18) 0.0286(4) Uani 1 1 d . . . . .
N N 0.53755(18) 0.79440(18) 0.68912(18) 0.0196(4) Uani 1 1 d . . . . .
H1N H 0.565352 0.713316 0.704610 0.024 Uiso 1 1 d R U . . .
C1 C 0.4047(2) 0.8426(2) 0.7001(2) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.3381(2) 0.9420(2) 0.7676(2) 0.0211(5) Uani 1 1 d . . . . .
H2 H 0.373688 0.985083 0.813538 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2085(2) 0.9651(2) 0.7536(2) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.142266 1.026635 0.788529 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1953(2) 0.8799(2) 0.6781(2) 0.0185(5) Uani 1 1 d . . . . .
H4 H 0.118644 0.874341 0.654534 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3165(2) 0.8048(2) 0.64418(19) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.335578 0.740689 0.593341 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2397(2) 0.63056(19) 0.89103(18) 0.0141(4) Uani 1 1 d . . . . .
C7 C 0.3211(2) 0.6797(2) 0.94750(19) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.409337 0.649460 0.945781 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2470(2) 0.7807(2) 1.0059(2) 0.0215(5) Uani 1 1 d . . . . .
H8 H 0.276757 0.829798 1.050701 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1196(2) 0.7966(2) 0.9862(2) 0.0221(5) Uani 1 1 d . . . . .
H9 H 0.050497 0.858464 1.015055 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1137(2) 0.7042(2) 0.9162(2) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.040137 0.692945 0.890593 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3128(2) 0.37654(19) 0.90921(19) 0.0141(4) Uani 1 1 d . . . . .
C12 C 0.2457(2) 0.3793(2) 1.02844(19) 0.0168(4) Uani 1 1 d . . . . .
H12 H 0.186733 0.447917 1.057291 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2651(3) 0.2818(2) 1.1045(2) 0.0246(5) Uani 1 1 d . . . . .
H13 H 0.219399 0.283666 1.185532 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3514(3) 0.1813(2) 1.0625(2) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.363443 0.114256 1.114765 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4197(2) 0.1782(2) 0.9451(2) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.480393 0.110141 0.917404 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3991(2) 0.2754(2) 0.8676(2) 0.0180(5) Uani 1 1 d . . . . .
H16 H 0.443982 0.272648 0.786292 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1419(2) 0.48555(19) 0.75936(18) 0.0133(4) Uani 1 1 d . . . . .
C18 C 0.0848(2) 0.3858(2) 0.7926(2) 0.0182(5) Uani 1 1 d . . . . .
H18 H 0.119590 0.325067 0.842511 0.022 Uiso 1 1 calc R U . . .
C19 C -0.0234(2) 0.3757(2) 0.7524(2) 0.0239(5) Uani 1 1 d . . . . .
H19 H -0.063169 0.308228 0.775939 0.029 Uiso 1 1 calc R U . . .
C20 C -0.0735(2) 0.4626(2) 0.6786(2) 0.0222(5) Uani 1 1 d . . . . .
H20 H -0.146642 0.454114 0.650712 0.027 Uiso 1 1 calc R U . . .
C21 C -0.0177(2) 0.5619(2) 0.6452(2) 0.0203(5) Uani 1 1 d . . . . .
H21 H -0.052888 0.621897 0.594951 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0896(2) 0.5739(2) 0.6851(2) 0.0167(4) Uani 1 1 d . . . . .
H22 H 0.127919 0.642183 0.662085 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6265(3) 0.8232(2) 0.4479(2) 0.0293(6) Uani 1 1 d . . . . .
H23A H 0.539124 0.858746 0.440171 0.044 Uiso 1 1 calc R U . . .
H23B H 0.639651 0.737987 0.439860 0.044 Uiso 1 1 calc R U . . .
H23C H 0.689994 0.857099 0.385486 0.044 Uiso 1 1 calc R U . . .
C1S C 1.1599(2) 0.8981(2) 0.3700(2) 0.0180(5) Uani 1 1 d . . . . .
H1S H 1.191623 0.941833 0.424199 0.022 Uiso 1 1 calc R U . . .
Cl1S Cl 1.01231(5) 0.85692(5) 0.44766(5) 0.02114(12) Uani 1 1 d . . . . .
Cl2S Cl 1.13780(6) 0.99111(6) 0.24431(5) 0.02780(14) Uani 1 1 d . . . . .
Cl3S Cl 1.27555(6) 0.77163(5) 0.32578(6) 0.02666(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P 2.2302(5) . ?
Pd Cl1 2.2789(5) . ?
Pd Cl2 2.3287(5) . ?
Pd Cl2 2.4175(5) 2_666 ?
Fe C2 2.039(2) . ?
Fe C1 2.040(2) . ?
Fe C6 2.043(2) . ?
Fe C9 2.046(2) . ?
Fe C3 2.046(2) . ?
Fe C10 2.047(2) . ?
Fe C7 2.050(2) . ?
Fe C4 2.057(2) . ?
Fe C8 2.057(2) . ?
Fe C5 2.063(2) . ?
P C6 1.795(2) . ?
P C11 1.809(2) . ?
P C17 1.811(2) . ?
S O2 1.4321(19) . ?
S O1 1.4337(18) . ?
S N 1.635(2) . ?
S C23 1.758(3) . ?
N C1 1.421(3) . ?
N H1N 0.9450 . ?
C1 C2 1.425(3) . ?
C1 C5 1.428(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C6 C10 1.444(3) . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1S Cl3S 1.761(2) . ?
C1S Cl1S 1.763(2) . ?
C1S Cl2S 1.770(2) . ?
C1S H1S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Pd Cl1 88.23(2) . . ?
P Pd Cl2 96.53(2) . . ?
Cl1 Pd Cl2 175.20(2) . . ?
P Pd Cl2 178.39(2) . 2_666 ?
Cl1 Pd Cl2 90.329(19) . 2_666 ?
Cl2 Pd Cl2 84.921(19) . 2_666 ?
C2 Fe C1 40.89(9) . . ?
C2 Fe C6 156.86(9) . . ?
C1 Fe C6 123.19(9) . . ?
C2 Fe C9 121.54(10) . . ?
C1 Fe C9 159.48(10) . . ?
C6 Fe C9 68.83(9) . . ?
C2 Fe C3 40.85(10) . . ?
C1 Fe C3 68.47(9) . . ?
C6 Fe C3 161.99(10) . . ?
C9 Fe C3 104.85(10) . . ?
C2 Fe C10 158.86(10) . . ?
C1 Fe C10 159.11(9) . . ?
C6 Fe C10 41.35(9) . . ?
C9 Fe C10 40.60(9) . . ?
C3 Fe C10 123.11(10) . . ?
C2 Fe C7 119.69(10) . . ?
C1 Fe C7 108.55(9) . . ?
C6 Fe C7 41.15(9) . . ?
C9 Fe C7 68.45(10) . . ?
C3 Fe C7 153.91(10) . . ?
C10 Fe C7 69.09(9) . . ?
C2 Fe C4 68.66(10) . . ?
C1 Fe C4 68.30(9) . . ?
C6 Fe C4 126.72(9) . . ?
C9 Fe C4 120.06(10) . . ?
C3 Fe C4 40.67(10) . . ?
C10 Fe C4 108.07(9) . . ?
C7 Fe C4 164.41(9) . . ?
C2 Fe C8 104.93(10) . . ?
C1 Fe C8 123.91(10) . . ?
C6 Fe C8 68.51(9) . . ?
C9 Fe C8 40.76(10) . . ?
C3 Fe C8 118.41(10) . . ?
C10 Fe C8 68.53(9) . . ?
C7 Fe C8 40.19(9) . . ?
C4 Fe C8 154.43(10) . . ?
C2 Fe C5 68.64(10) . . ?
C1 Fe C5 40.74(9) . . ?
C6 Fe C5 110.59(9) . . ?
C9 Fe C5 156.61(10) . . ?
C3 Fe C5 68.16(10) . . ?
C10 Fe C5 123.25(9) . . ?
C7 Fe C5 127.54(9) . . ?
C4 Fe C5 40.26(9) . . ?
C8 Fe C5 162.39(10) . . ?
C6 P C11 107.17(10) . . ?
C6 P C17 105.24(10) . . ?
C11 P C17 105.71(10) . . ?
C6 P Pd 114.65(7) . . ?
C11 P Pd 110.48(7) . . ?
C17 P Pd 113.00(7) . . ?
Pd Cl2 Pd 95.079(19) . 2_666 ?
O2 S O1 118.97(12) . . ?
O2 S N 107.29(11) . . ?
O1 S N 105.84(10) . . ?
O2 S C23 108.14(12) . . ?
O1 S C23 108.47(13) . . ?
N S C23 107.63(12) . . ?
C1 N S 119.11(15) . . ?
C1 N H1N 121.5 . . ?
S N H1N 111.9 . . ?
N C1 C2 124.4(2) . . ?
N C1 C5 127.2(2) . . ?
C2 C1 C5 108.3(2) . . ?
N C1 Fe 127.29(16) . . ?
C2 C1 Fe 69.52(13) . . ?
C5 C1 Fe 70.51(12) . . ?
C1 C2 C3 107.5(2) . . ?
C1 C2 Fe 69.59(13) . . ?
C3 C2 Fe 69.87(13) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Fe 69.28(13) . . ?
C4 C3 Fe 70.05(13) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe 70.12(13) . . ?
C3 C4 Fe 69.28(13) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 Fe 69.63(13) . . ?
C1 C5 Fe 68.75(13) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 127.1 . . ?
C7 C6 C10 107.39(19) . . ?
C7 C6 P 126.47(17) . . ?
C10 C6 P 126.13(17) . . ?
C7 C6 Fe 69.68(12) . . ?
C10 C6 Fe 69.45(12) . . ?
P C6 Fe 126.75(11) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 Fe 70.16(13) . . ?
C6 C7 Fe 69.17(12) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 Fe 69.65(13) . . ?
C9 C8 Fe 69.19(13) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.9 . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe 69.75(13) . . ?
C8 C9 Fe 70.05(13) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.0 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe 69.65(13) . . ?
C6 C10 Fe 69.20(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.5 . . ?
C16 C11 C12 119.7(2) . . ?
C16 C11 P 119.34(17) . . ?
C12 C11 P 120.96(17) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 P 121.04(17) . . ?
C22 C17 P 119.58(17) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
S C23 H23A 109.5 . . ?
S C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl3S C1S Cl1S 109.94(13) . . ?
Cl3S C1S Cl2S 110.23(12) . . ?
Cl1S C1S Cl2S 110.37(13) . . ?
Cl3S C1S H1S 108.8 . . ?
Cl1S C1S H1S 108.8 . . ?
Cl2S C1S H1S 108.8 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.087

