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

data_ob348
_database_code_depnum_ccdc_archive 'CCDC 2105420'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         'C29 H34 Cl2 Fe N3 P Pt'
_chemical_formula_sum            'C29 H34 Cl2 Fe N3 P Pt'
_chemical_formula_weight         777.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   13.1436(4)
_cell_length_b                   13.0775(4)
_cell_length_c                   16.9749(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.675(2)
_cell_angle_gamma                90
_cell_volume                     2884.36(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    15.381
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.50
_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            25775
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.976
_diffrn_reflns_theta_max         63.791
_diffrn_reflns_theta_full        63.791
_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             4754
_reflns_number_gt                3749
_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)+(0.0187P)²+12.3200P] 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         4754
_refine_ls_number_parameters     338
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Pt Pt 0.35087(2) 0.37175(2) 0.63592(2) 0.01146(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36459(12) 0.43712(11) 0.76744(8) 0.0175(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34467(12) 0.53694(11) 0.58964(8) 0.0160(3) Uani 1 1 d . . . . .
Fe Fe 0.54592(7) 0.16876(7) 0.59893(5) 0.0132(2) Uani 1 1 d . . . . .
P P 0.34443(12) 0.30524(12) 0.51350(9) 0.0120(3) Uani 1 1 d . . . . .
N1 N 0.3679(4) 0.2311(4) 0.6885(3) 0.0125(11) Uani 1 1 d . . . . .
N2 N 0.1969(4) 0.2182(4) 0.6996(3) 0.0158(12) Uani 1 1 d . . . . .
H2N H 0.197232 0.251621 0.648562 0.019 Uiso 1 1 d R U . . .
N3 N 0.3146(4) 0.1316(4) 0.7909(3) 0.0163(11) Uani 1 1 d . . . . .
H3N H 0.262527 0.077291 0.796021 0.020 Uiso 1 1 d R U . . .
C1 C 0.4642(5) 0.2444(5) 0.5056(3) 0.0164(14) Uani 1 1 d . . . . .
C2 C 0.5632(5) 0.2923(5) 0.5300(3) 0.0159(14) Uani 1 1 d . . . . .
H2 H 0.574272 0.360400 0.548724 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6402(5) 0.2204(5) 0.5210(3) 0.0152(14) Uani 1 1 d . U . . .
H3 H 0.712305 0.232046 0.531924 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5926(5) 0.1289(5) 0.4933(3) 0.0217(15) Uani 1 1 d . . . . .
H4 H 0.627060 0.067545 0.483170 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4855(5) 0.1425(5) 0.4829(3) 0.0176(14) Uani 1 1 d . . . . .
H5 H 0.435498 0.092271 0.464020 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4643(5) 0.1811(5) 0.6921(3) 0.0121(14) Uani 1 1 d . . . . .
C7 C 0.5613(5) 0.2284(5) 0.7105(3) 0.0171(14) Uani 1 1 d . . . . .
H7 H 0.573168 0.298349 0.723985 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6381(5) 0.1534(5) 0.7056(4) 0.0216(16) Uani 1 1 d . . . . .
H8 H 0.710328 0.164150 0.715575 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5877(5) 0.0589(5) 0.6830(4) 0.0206(15) Uani 1 1 d . . . . .
H9 H 0.620323 -0.004168 0.674682 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4807(5) 0.0760(5) 0.6751(3) 0.0145(14) Uani 1 1 d . . . . .
H10 H 0.428539 0.026121 0.660931 0.017 Uiso 1 1 calc R U . . .
C11 C 0.3233(5) 0.3964(4) 0.4316(3) 0.0144(14) Uani 1 1 d . . . . .
C12 C 0.2365(5) 0.4587(5) 0.4227(4) 0.0215(15) Uani 1 1 d . . . . .
H12 H 0.188216 0.452552 0.458747 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2202(5) 0.5294(5) 0.3617(4) 0.0216(16) Uani 1 1 d . . . . .
H13 H 0.160694 0.571492 0.355915 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2903(5) 0.5391(5) 0.3091(4) 0.0245(17) Uani 1 1 d . . . . .
H14 H 0.279080 0.587881 0.267232 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3764(5) 0.4779(5) 0.3175(4) 0.0197(15) Uani 1 1 d . . . . .
H15 H 0.424723 0.484952 0.281480 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3934(5) 0.4060(5) 0.3780(4) 0.0160(14) Uani 1 1 d . . . . .
H16 H 0.452539 0.363347 0.383018 0.019 Uiso 1 1 calc R U . . .
C17 C 0.2475(5) 0.2050(4) 0.4850(3) 0.0139(14) Uani 1 1 d . . . . .
C18 C 0.2447(5) 0.1202(5) 0.5337(4) 0.0178(14) Uani 1 1 d . . . . .
H18 H 0.293692 0.114313 0.580759 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1719(5) 0.0441(5) 0.5152(4) 0.0198(15) Uani 1 1 d . . . . .
H19 H 0.170289 -0.013059 0.549492 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1012(5) 0.0522(5) 0.4457(4) 0.0258(17) Uani 1 1 d . . . . .
H20 H 0.051549 -0.000176 0.431996 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1028(5) 0.1357(6) 0.3968(4) 0.0253(16) Uani 1 1 d . . . . .
H21 H 0.053735 0.141168 0.349772 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1760(5) 0.2122(5) 0.4157(4) 0.0223(16) Uani 1 1 d . . . . .
H22 H 0.177163 0.269466 0.381392 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2950(5) 0.1946(5) 0.7273(3) 0.0147(14) Uani 1 1 d . . . . .
C24 C 0.1067(5) 0.2139(5) 0.7406(4) 0.0197(15) Uani 1 1 d . . . . .
H24 H 0.107167 0.147267 0.769641 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1076(6) 0.3001(5) 0.8000(4) 0.0294(18) Uani 1 1 d . . . . .
H25A H 0.168019 0.293478 0.841163 0.044 Uiso 1 1 calc R U . . .
H25B H 0.044937 0.297116 0.824712 0.044 Uiso 1 1 calc R U . . .
H25C H 0.110342 0.365733 0.772457 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0119(5) 0.2180(6) 0.6774(4) 0.0301(18) Uani 1 1 d . . . . .
H26A H 0.012980 0.281169 0.646417 0.045 Uiso 1 1 calc R U . . .
H26B H -0.050028 0.216651 0.703024 0.045 Uiso 1 1 calc R U . . .
H26C H 0.011705 0.158938 0.641835 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4053(5) 0.1354(5) 0.8533(4) 0.0212(15) Uani 1 1 d . . . . .
H27 H 0.463363 0.167158 0.830211 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3835(5) 0.2010(5) 0.9229(4) 0.0274(17) Uani 1 1 d . . . . .
H28A H 0.363613 0.269879 0.903700 0.041 Uiso 1 1 calc R U . . .
H28B H 0.445463 0.204931 0.962851 0.041 Uiso 1 1 calc R U . . .
H28C H 0.327346 0.170372 0.946801 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4363(5) 0.0273(5) 0.8794(4) 0.0271(17) Uani 1 1 d . . . . .
H29A H 0.378627 -0.006495 0.899245 0.041 Uiso 1 1 calc R U . . .
H29B H 0.495683 0.029768 0.921835 0.041 Uiso 1 1 calc R U . . .
H29C H 0.454484 -0.010989 0.833911 0.041 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
Pt N1 2.042(5) . ?
Pt P 2.2424(15) . ?
Pt Cl2 2.2959(14) . ?
Pt Cl1 2.3720(14) . ?
Fe C2 2.028(6) . ?
Fe C8 2.031(7) . ?
Fe C7 2.031(6) . ?
Fe C1 2.032(6) . ?
Fe C5 2.038(6) . ?
Fe C9 2.041(6) . ?
Fe C6 2.046(6) . ?
Fe C4 2.048(6) . ?
Fe C10 2.053(6) . ?
Fe C3 2.058(6) . ?
P C1 1.787(6) . ?
P C11 1.821(6) . ?
P C17 1.841(6) . ?
N1 C23 1.331(8) . ?
N1 C6 1.419(8) . ?
N2 C23 1.340(8) . ?
N2 C24 1.464(7) . ?
N2 H2N 0.9706 . ?
N3 C23 1.352(7) . ?
N3 C27 1.471(7) . ?
N3 H3N 1.0000 . ?
C1 C5 1.426(8) . ?
C1 C2 1.447(9) . ?
C2 C3 1.406(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(8) . ?
C6 C10 1.428(8) . ?
C7 C8 1.419(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 C16 1.394(8) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.387(8) . ?
C17 C22 1.394(9) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.511(9) . ?
C24 C26 1.518(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(9) . ?
C27 C28 1.521(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Pt P 92.41(14) . . ?
N1 Pt Cl2 173.21(14) . . ?
P Pt Cl2 93.07(5) . . ?
N1 Pt Cl1 85.72(13) . . ?
P Pt Cl1 177.27(6) . . ?
Cl2 Pt Cl1 88.66(5) . . ?
C2 Fe C8 119.3(3) . . ?
C2 Fe C7 103.2(3) . . ?
C8 Fe C7 40.9(2) . . ?
C2 Fe C1 41.8(2) . . ?
C8 Fe C1 156.6(3) . . ?
C7 Fe C1 120.5(2) . . ?
C2 Fe C5 68.8(2) . . ?
C8 Fe C5 159.7(3) . . ?
C7 Fe C5 159.3(3) . . ?
C1 Fe C5 41.0(2) . . ?
C2 Fe C9 157.3(3) . . ?
C8 Fe C9 41.0(3) . . ?
C7 Fe C9 68.9(3) . . ?
C1 Fe C9 160.5(3) . . ?
C5 Fe C9 125.5(3) . . ?
C2 Fe C6 120.1(2) . . ?
C8 Fe C6 68.3(3) . . ?
C7 Fe C6 40.4(2) . . ?
C1 Fe C6 106.7(2) . . ?
C5 Fe C6 125.9(2) . . ?
C9 Fe C6 68.4(2) . . ?
C2 Fe C4 67.8(3) . . ?
C8 Fe C4 122.6(3) . . ?
C7 Fe C4 156.1(3) . . ?
C1 Fe C4 68.5(2) . . ?
C5 Fe C4 40.2(2) . . ?
C9 Fe C4 110.4(3) . . ?
C6 Fe C4 163.2(3) . . ?
C2 Fe C10 158.2(2) . . ?
C8 Fe C10 68.2(3) . . ?
C7 Fe C10 68.4(2) . . ?
C1 Fe C10 123.8(3) . . ?
C5 Fe C10 111.7(2) . . ?
C9 Fe C10 40.3(2) . . ?
C6 Fe C10 40.8(2) . . ?
C4 Fe C10 127.5(3) . . ?
C2 Fe C3 40.2(2) . . ?
C8 Fe C3 105.6(3) . . ?
C7 Fe C3 119.3(3) . . ?
C1 Fe C3 68.8(2) . . ?
C5 Fe C3 67.6(2) . . ?
C9 Fe C3 123.8(3) . . ?
C6 Fe C3 155.1(2) . . ?
C4 Fe C3 39.8(2) . . ?
C10 Fe C3 161.4(2) . . ?
C1 P C11 105.6(3) . . ?
C1 P C17 104.2(3) . . ?
C11 P C17 104.2(3) . . ?
C1 P Pt 109.4(2) . . ?
C11 P Pt 115.70(19) . . ?
C17 P Pt 116.57(19) . . ?
C23 N1 C6 121.2(5) . . ?
C23 N1 Pt 120.0(4) . . ?
C6 N1 Pt 118.2(4) . . ?
C23 N2 C24 129.0(5) . . ?
C23 N2 H2N 106.4 . . ?
C24 N2 H2N 123.7 . . ?
C23 N3 C27 126.3(5) . . ?
C23 N3 H3N 116.9 . . ?
C27 N3 H3N 116.9 . . ?
C5 C1 C2 106.1(5) . . ?
C5 C1 P 130.3(5) . . ?
C2 C1 P 123.4(5) . . ?
C5 C1 Fe 69.7(4) . . ?
C2 C1 Fe 69.0(3) . . ?
P C1 Fe 121.7(3) . . ?
C3 C2 C1 108.1(6) . . ?
C3 C2 Fe 71.0(4) . . ?
C1 C2 Fe 69.3(3) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.3 . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 Fe 69.7(3) . . ?
C2 C3 Fe 68.7(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.4 . . ?
C3 C4 C5 108.9(6) . . ?
C3 C4 Fe 70.5(4) . . ?
C5 C4 Fe 69.5(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 126.0 . . ?
C4 C5 C1 108.6(6) . . ?
C4 C5 Fe 70.3(4) . . ?
C1 C5 Fe 69.3(3) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 N1 125.4(6) . . ?
C7 C6 C10 108.0(6) . . ?
N1 C6 C10 126.6(6) . . ?
C7 C6 Fe 69.2(3) . . ?
N1 C6 Fe 124.9(4) . . ?
C10 C6 Fe 69.9(3) . . ?
C6 C7 C8 108.1(6) . . ?
C6 C7 Fe 70.4(3) . . ?
C8 C7 Fe 69.5(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 125.7 . . ?
C7 C8 C9 108.0(6) . . ?
C7 C8 Fe 69.5(4) . . ?
C9 C8 Fe 69.9(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.2 . . ?
C10 C9 C8 107.7(6) . . ?
C10 C9 Fe 70.3(3) . . ?
C8 C9 Fe 69.1(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe C9 H9 126.0 . . ?
C9 C10 C6 108.2(6) . . ?
C9 C10 Fe 69.4(4) . . ?
C6 C10 Fe 69.4(3) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.9 . . ?
C12 C11 C16 119.2(6) . . ?
C12 C11 P 119.7(5) . . ?
C16 C11 P 121.1(5) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C22 118.8(6) . . ?
C18 C17 P 119.5(5) . . ?
C22 C17 P 121.7(5) . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N1 C23 N2 118.1(5) . . ?
N1 C23 N3 123.3(6) . . ?
N2 C23 N3 118.6(5) . . ?
N2 C24 C25 111.3(5) . . ?
N2 C24 C26 107.4(5) . . ?
C25 C24 C26 111.6(6) . . ?
N2 C24 H24 108.9 . . ?
C25 C24 H24 108.9 . . ?
C26 C24 H24 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C29 109.4(5) . . ?
N3 C27 C28 110.5(5) . . ?
C29 C27 C28 111.9(5) . . ?
N3 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
C28 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.157


####################################################################### 
# 
# 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_ob346
_database_code_depnum_ccdc_archive 'CCDC 2105429'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         'C29 H33 Cl Fe N3 P Pd, C4 H10 O'
_chemical_formula_sum            'C33 H43 Cl Fe N3 O P Pd'
_chemical_formula_weight         726.37

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

_space_group_crystal_system      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                   13.2618(6)
_cell_length_b                   11.2018(5)
_cell_length_c                   21.9932(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.1270(10)
_cell_angle_gamma                90
_cell_volume                     3205.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9579
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_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            48171
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         27.541
_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             7383
_reflns_number_gt                6938
_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)+(0.0248P)²+2.0530P] 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         7383
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.50769(2) 0.50892(2) 0.30499(2) 0.00884(4) Uani 1 1 d . . . . .
Fe Fe 0.69998(2) 0.34474(2) 0.22143(2) 0.01127(5) Uani 1 1 d . . . . .
P P 0.62707(3) 0.38567(3) 0.35739(2) 0.00889(7) Uani 1 1 d . . . . .
Cl1 Cl 0.53100(3) 0.65271(3) 0.38202(2) 0.01652(7) Uani 1 1 d . . . . .
N1 N 0.47070(9) 0.41245(10) 0.22397(5) 0.0106(2) Uani 1 1 d . . . . .
N2 N 0.39341(9) 0.58275(11) 0.23878(5) 0.0144(2) Uani 1 1 d . . . . .
N3 N 0.36025(10) 0.50293(10) 0.13650(5) 0.0132(2) Uani 1 1 d . . . . .
H3N H 0.329887 0.571182 0.120698 0.016 Uiso 1 1 d R U . . .
C1 C 0.72833(10) 0.36323(12) 0.31485(6) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.77772(11) 0.45710(13) 0.28679(6) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.765706 0.540306 0.289791 0.019 Uiso 1 1 calc R U . . .
C3 C 0.84795(11) 0.40259(15) 0.25368(7) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.891217 0.443619 0.230897 0.024 Uiso 1 1 calc R U . . .
C4 C 0.84250(11) 0.27658(15) 0.26039(7) 0.0190(3) Uani 1 1 d . . . . .
H4 H 0.881085 0.219186 0.242742 0.023 Uiso 1 1 calc R U . . .
C5 C 0.76897(11) 0.25136(13) 0.29826(6) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.750190 0.174355 0.310355 0.017 Uiso 1 1 calc R U . . .
C6 C 0.54537(10) 0.37458(12) 0.18955(6) 0.0112(2) Uani 1 1 d . . . . .
C7 C 0.60637(11) 0.45000(13) 0.15848(6) 0.0151(3) Uani 1 1 d . . . . .
H7 H 0.605156 0.534792 0.158065 0.018 Uiso 1 1 calc R U . . .
C8 C 0.66899(12) 0.37663(15) 0.12839(6) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.716713 0.403876 0.104345 0.022 Uiso 1 1 calc R U . . .
C9 C 0.64791(12) 0.25489(14) 0.14047(7) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.678985 0.186995 0.125869 0.022 Uiso 1 1 calc R U . . .
C10 C 0.57158(11) 0.25324(13) 0.17851(6) 0.0141(3) Uani 1 1 d . . . . .
H10 H 0.543296 0.184034 0.193741 0.017 Uiso 1 1 calc R U . . .
C11 C 0.69221(10) 0.42184(12) 0.43585(6) 0.0109(2) Uani 1 1 d . . . . .
C12 C 0.79864(11) 0.43417(13) 0.45118(6) 0.0147(3) Uani 1 1 d . . . . .
H12 H 0.838445 0.430237 0.419659 0.018 Uiso 1 1 calc R U . . .
C13 C 0.84692(12) 0.45224(14) 0.51265(7) 0.0186(3) Uani 1 1 d . . . . .
H13 H 0.919550 0.459982 0.522961 0.022 Uiso 1 1 calc R U . . .
C14 C 0.78911(13) 0.45893(14) 0.55868(7) 0.0198(3) Uani 1 1 d . . . . .
H14 H 0.822206 0.470627 0.600572 0.024 Uiso 1 1 calc R U . . .
C15 C 0.68284(12) 0.44857(13) 0.54372(7) 0.0174(3) Uani 1 1 d . . . . .
H15 H 0.643293 0.453947 0.575323 0.021 Uiso 1 1 calc R U . . .
C16 C 0.63427(11) 0.43034(12) 0.48250(6) 0.0139(3) Uani 1 1 d . . . . .
H16 H 0.561553 0.423634 0.472348 0.017 Uiso 1 1 calc R U . . .
C17 C 0.58100(10) 0.23407(12) 0.36595(6) 0.0112(2) Uani 1 1 d . . . . .
C18 C 0.49693(10) 0.18984(12) 0.32413(6) 0.0132(3) Uani 1 1 d . . . . .
H18 H 0.460255 0.240348 0.292787 0.016 Uiso 1 1 calc R U . . .
C19 C 0.46658(11) 0.07147(13) 0.32827(7) 0.0164(3) Uani 1 1 d . . . . .
H19 H 0.409578 0.041530 0.299364 0.020 Uiso 1 1 calc R U . . .
C20 C 0.51872(12) -0.00309(12) 0.37415(7) 0.0166(3) Uani 1 1 d . . . . .
H20 H 0.498241 -0.083981 0.376416 0.020 Uiso 1 1 calc R U . . .
C21 C 0.60094(12) 0.04155(13) 0.41661(7) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.635933 -0.008513 0.448732 0.022 Uiso 1 1 calc R U . . .
C22 C 0.63270(11) 0.15939(13) 0.41256(7) 0.0163(3) Uani 1 1 d . . . . .
H22 H 0.689683 0.188987 0.441595 0.020 Uiso 1 1 calc R U . . .
C23 C 0.40454(10) 0.50239(11) 0.19731(6) 0.0108(3) Uani 1 1 d . . . . .
C24 C 0.31304(11) 0.67321(12) 0.23286(6) 0.0141(3) Uani 1 1 d . . . . .
H24 H 0.262994 0.659781 0.193215 0.017 Uiso 1 1 calc R U . . .
C25 C 0.35789(14) 0.79812(14) 0.23212(8) 0.0265(3) Uani 1 1 d . . . . .
H25A H 0.409714 0.810553 0.269855 0.040 Uiso 1 1 calc R U . . .
H25B H 0.302945 0.857288 0.230272 0.040 Uiso 1 1 calc R U . . .
H25C H 0.389882 0.806962 0.195758 0.040 Uiso 1 1 calc R U . . .
C26 C 0.25712(12) 0.65950(14) 0.28697(7) 0.0199(3) Uani 1 1 d . . . . .
H26A H 0.228922 0.578608 0.286848 0.030 Uiso 1 1 calc R U . . .
H26B H 0.201067 0.717750 0.282779 0.030 Uiso 1 1 calc R U . . .
H26C H 0.305464 0.673322 0.326032 0.030 Uiso 1 1 calc R U . . .
C27 C 0.33268(11) 0.39359(12) 0.10012(6) 0.0135(3) Uani 1 1 d . . . . .
H27 H 0.362677 0.324005 0.125884 0.016 Uiso 1 1 calc R U . . .
C28 C 0.37717(13) 0.39480(15) 0.04143(7) 0.0224(3) Uani 1 1 d . . . . .
H28A H 0.346722 0.460626 0.014716 0.034 Uiso 1 1 calc R U . . .
H28B H 0.361667 0.318940 0.019407 0.034 Uiso 1 1 calc R U . . .
H28C H 0.451813 0.405596 0.052302 0.034 Uiso 1 1 calc R U . . .
C29 C 0.21612(11) 0.37978(14) 0.08629(7) 0.0193(3) Uani 1 1 d . . . . .
H29A H 0.190703 0.378748 0.125267 0.029 Uiso 1 1 calc R U . . .
H29B H 0.197610 0.304806 0.063945 0.029 Uiso 1 1 calc R U . . .
H29C H 0.185139 0.446892 0.060751 0.029 Uiso 1 1 calc R U . . .
O1S O 0.31142(8) 0.73473(9) 0.06334(5) 0.0176(2) Uani 1 1 d . . . . .
C1S C 0.40331(12) 0.73696(14) 0.03845(7) 0.0203(3) Uani 1 1 d . . . . .
H1S1 H 0.399972 0.802716 0.008048 0.024 Uiso 1 1 calc R U . . .
H1S2 H 0.410991 0.660773 0.016985 0.024 Uiso 1 1 calc R U . . .
C2S C 0.49336(13) 0.75508(16) 0.09069(8) 0.0277(4) Uani 1 1 d . . . . .
H2S1 H 0.490013 0.835174 0.108110 0.042 Uiso 1 1 calc R U . . .
H2S2 H 0.557378 0.746607 0.075069 0.042 Uiso 1 1 calc R U . . .
H2S3 H 0.491415 0.695260 0.122959 0.042 Uiso 1 1 calc R U . . .
C3S C 0.22146(11) 0.74217(14) 0.01574(7) 0.0179(3) Uani 1 1 d . . . . .
H3S1 H 0.220510 0.675394 -0.013857 0.021 Uiso 1 1 calc R U . . .
H3S2 H 0.221646 0.818105 -0.007273 0.021 Uiso 1 1 calc R U . . .
C4S C 0.12789(12) 0.73618(15) 0.04500(8) 0.0243(3) Uani 1 1 d . . . . .
H4S1 H 0.127076 0.659774 0.066613 0.036 Uiso 1 1 calc R U . . .
H4S2 H 0.065847 0.743065 0.012768 0.036 Uiso 1 1 calc R U . . .
H4S3 H 0.129835 0.801789 0.074683 0.036 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 N1 2.0606(11) . ?
Pd N2 2.0614(11) . ?
Pd P 2.2442(3) . ?
Pd Cl1 2.3146(3) . ?
Pd C23 2.4970(14) . ?
Fe C1 2.0267(13) . ?
Fe C2 2.0351(14) . ?
Fe C8 2.0394(14) . ?
Fe C7 2.0457(14) . ?
Fe C9 2.0459(14) . ?
Fe C5 2.0468(14) . ?
Fe C10 2.0544(14) . ?
Fe C3 2.0583(15) . ?
Fe C6 2.0622(13) . ?
Fe C4 2.0651(14) . ?
P C1 1.7963(14) . ?
P C11 1.8202(13) . ?
P C17 1.8267(14) . ?
N1 C23 1.3893(17) . ?
N1 C6 1.4224(17) . ?
N2 C23 1.3099(18) . ?
N2 C24 1.4582(17) . ?
N3 C23 1.3530(18) . ?
N3 C27 1.4700(17) . ?
N3 H3N 0.9019 . ?
C1 C5 1.4387(19) . ?
C1 C2 1.4394(19) . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4312(19) . ?
C6 C10 1.4352(19) . ?
C7 C8 1.420(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.432(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3932(19) . ?
C11 C16 1.3987(19) . ?
C12 C13 1.3944(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3909(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3923(19) . ?
C17 C22 1.3963(19) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.522(2) . ?
C24 C26 1.527(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(2) . ?
C27 C29 1.525(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1S C1S 1.4294(18) . ?
O1S C3S 1.4298(17) . ?
C1S C2S 1.503(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.506(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 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
N1 Pd N2 65.14(4) . . ?
N1 Pd P 98.51(3) . . ?
N2 Pd P 163.57(3) . . ?
N1 Pd Cl1 166.83(3) . . ?
N2 Pd Cl1 102.35(3) . . ?
P Pd Cl1 94.069(13) . . ?
N1 Pd C23 33.80(4) . . ?
N2 Pd C23 31.60(4) . . ?
P Pd C23 132.23(3) . . ?
Cl1 Pd C23 133.30(3) . . ?
C1 Fe C2 41.51(5) . . ?
C1 Fe C8 164.01(6) . . ?
C2 Fe C8 125.23(6) . . ?
C1 Fe C7 126.64(6) . . ?
C2 Fe C7 106.27(6) . . ?
C8 Fe C7 40.67(6) . . ?
C1 Fe C9 153.90(6) . . ?
C2 Fe C9 163.52(6) . . ?
C8 Fe C9 40.90(6) . . ?
C7 Fe C9 68.64(6) . . ?
C1 Fe C5 41.36(5) . . ?
C2 Fe C5 69.40(6) . . ?
C8 Fe C5 152.78(6) . . ?
C7 Fe C5 165.80(6) . . ?
C9 Fe C5 119.28(6) . . ?
C1 Fe C10 119.47(6) . . ?
C2 Fe C10 153.53(6) . . ?
C8 Fe C10 68.76(6) . . ?
C7 Fe C10 68.63(6) . . ?
C9 Fe C10 40.89(6) . . ?
C5 Fe C10 108.86(6) . . ?
C1 Fe C3 68.93(6) . . ?
C2 Fe C3 40.76(6) . . ?
C8 Fe C3 106.54(6) . . ?
C7 Fe C3 117.74(6) . . ?
C9 Fe C3 126.44(6) . . ?
C5 Fe C3 68.40(6) . . ?
C10 Fe C3 165.00(6) . . ?
C1 Fe C6 107.81(5) . . ?
C2 Fe C6 118.35(6) . . ?
C8 Fe C6 68.64(6) . . ?
C7 Fe C6 40.78(5) . . ?
C9 Fe C6 68.74(6) . . ?
C5 Fe C6 128.34(6) . . ?
C10 Fe C6 40.81(5) . . ?
C3 Fe C6 152.30(6) . . ?
C1 Fe C4 68.98(6) . . ?
C2 Fe C4 68.73(6) . . ?
C8 Fe C4 118.18(6) . . ?
C7 Fe C4 151.79(6) . . ?
C9 Fe C4 107.90(6) . . ?
C5 Fe C4 40.62(6) . . ?
C10 Fe C4 128.12(6) . . ?
C3 Fe C4 40.36(7) . . ?
C6 Fe C4 166.26(6) . . ?
C1 P C11 105.02(6) . . ?
C1 P C17 102.83(6) . . ?
C11 P C17 102.49(6) . . ?
C1 P Pd 110.05(4) . . ?
C11 P Pd 120.57(4) . . ?
C17 P Pd 114.08(4) . . ?
C23 N1 C6 116.07(11) . . ?
C23 N1 Pd 90.59(8) . . ?
C6 N1 Pd 122.87(8) . . ?
C23 N2 C24 126.43(12) . . ?
C23 N2 Pd 92.86(9) . . ?
C24 N2 Pd 140.09(9) . . ?
C23 N3 C27 123.32(11) . . ?
C23 N3 H3N 117.4 . . ?
C27 N3 H3N 116.8 . . ?
C5 C1 C2 107.69(12) . . ?
C5 C1 P 127.46(11) . . ?
C2 C1 P 124.67(11) . . ?
C5 C1 Fe 70.07(8) . . ?
C2 C1 Fe 69.56(8) . . ?
P C1 Fe 122.09(7) . . ?
C3 C2 C1 107.60(13) . . ?
C3 C2 Fe 70.49(8) . . ?
C1 C2 Fe 68.93(8) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.71(13) . . ?
C4 C3 Fe 70.08(8) . . ?
C2 C3 Fe 68.75(8) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe C3 H3 127.1 . . ?
C3 C4 C5 108.12(13) . . ?
C3 C4 Fe 69.56(8) . . ?
C5 C4 Fe 69.00(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 127.1 . . ?
C4 C5 C1 107.89(13) . . ?
C4 C5 Fe 70.37(8) . . ?
C1 C5 Fe 68.57(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.6 . . ?
N1 C6 C7 126.43(12) . . ?
N1 C6 C10 126.07(12) . . ?
C7 C6 C10 107.49(12) . . ?
N1 C6 Fe 128.02(9) . . ?
C7 C6 Fe 68.99(8) . . ?
C10 C6 Fe 69.30(8) . . ?
C8 C7 C6 108.44(13) . . ?
C8 C7 Fe 69.43(8) . . ?
C6 C7 Fe 70.23(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.1 . . ?
C7 C8 C9 108.25(13) . . ?
C7 C8 Fe 69.90(8) . . ?
C9 C8 Fe 69.80(8) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.0 . . ?
C8 C9 C10 107.88(13) . . ?
C8 C9 Fe 69.31(8) . . ?
C10 C9 Fe 69.87(8) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.95(13) . . ?
C9 C10 Fe 69.24(8) . . ?
C6 C10 Fe 69.89(8) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.4 . . ?
C12 C11 C16 119.34(12) . . ?
C12 C11 P 121.65(10) . . ?
C16 C11 P 118.89(10) . . ?
C11 C12 C13 120.21(13) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.08(14) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.12(13) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.05(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.18(13) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 119.27(13) . . ?
C18 C17 P 120.26(10) . . ?
C22 C17 P 120.40(10) . . ?
C17 C18 C19 120.00(13) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.70(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.35(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.48(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.18(13) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N2 C23 N3 126.84(12) . . ?
N2 C23 N1 110.56(12) . . ?
N3 C23 N1 122.60(12) . . ?
N2 C23 Pd 55.54(7) . . ?
N3 C23 Pd 172.43(10) . . ?
N1 C23 Pd 55.61(6) . . ?
N2 C24 C25 111.07(12) . . ?
N2 C24 C26 108.48(11) . . ?
C25 C24 C26 110.52(12) . . ?
N2 C24 H24 108.9 . . ?
C25 C24 H24 108.9 . . ?
C26 C24 H24 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 111.00(12) . . ?
N3 C27 C29 109.23(12) . . ?
C28 C27 C29 112.11(12) . . ?
N3 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1S O1S C3S 111.78(11) . . ?
O1S C1S C2S 108.66(13) . . ?
O1S C1S H1S1 110.0 . . ?
C2S C1S H1S1 110.0 . . ?
O1S C1S H1S2 110.0 . . ?
C2S C1S H1S2 110.0 . . ?
H1S1 C1S H1S2 108.3 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C3S C4S 108.93(12) . . ?
O1S C3S H3S1 109.9 . . ?
C4S C3S H3S1 109.9 . . ?
O1S C3S H3S2 109.9 . . ?
C4S C3S H3S2 109.9 . . ?
H3S1 C3S H3S2 108.3 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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_ob356a
_database_code_depnum_ccdc_archive 'CCDC 2105434'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         'C29 H34 Fe N3 O P'
_chemical_formula_sum            'C29 H34 Fe N3 O P'
_chemical_formula_weight         527.41

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.2137(6)
_cell_length_b                   18.8589(11)
_cell_length_c                   13.3837(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.500(2)
_cell_angle_gamma                90
_cell_volume                     2595.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            27508
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5953
_reflns_number_gt                5332
_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 v2018.9.0.2'
_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)+(0.0257P)²+1.9646P] 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         5953
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.71541(2) 0.66075(2) 0.25104(2) 0.00977(6) Uani 1 1 d . . . . .
P P 0.87507(3) 0.80986(2) 0.22746(3) 0.01049(8) Uani 1 1 d . . . . .
O O 0.83636(10) 0.80624(6) 0.10710(8) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.47500(11) 0.60272(7) 0.30705(10) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.55436(11) 0.69806(7) 0.43196(10) 0.0144(2) Uani 1 1 d . . . . .
H2N H 0.604869 0.705470 0.395149 0.017 Uiso 1 1 d R U . . .
N3 N 0.42440(11) 0.60882(6) 0.45690(10) 0.0136(2) Uani 1 1 d . . . . .
H3N H 0.405092 0.637792 0.500010 0.016 Uiso 1 1 d R U . . .
C1 C 0.87069(12) 0.72709(7) 0.28970(11) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.89905(13) 0.65884(8) 0.25654(12) 0.0144(3) Uani 1 1 d . . . . .
H2 H 0.922337 0.649923 0.196791 0.017 Uiso 1 1 calc R U . . .
C3 C 0.88617(14) 0.60697(8) 0.32882(12) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.899155 0.557389 0.325503 0.020 Uiso 1 1 calc R U . . .
C4 C 0.85054(13) 0.64207(8) 0.40687(12) 0.0153(3) Uani 1 1 d . . . . .
H4 H 0.835976 0.619985 0.464811 0.018 Uiso 1 1 calc R U . . .
C5 C 0.84043(13) 0.71596(8) 0.38333(11) 0.0124(3) Uani 1 1 d . . . . .
H5 H 0.817667 0.751692 0.422605 0.015 Uiso 1 1 calc R U . . .
C6 C 0.52678(13) 0.62890(8) 0.23595(11) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.52774(13) 0.69951(8) 0.19533(11) 0.0138(3) Uani 1 1 d . . . . .
H7 H 0.501883 0.741379 0.220798 0.017 Uiso 1 1 calc R U . . .
C8 C 0.57407(13) 0.69605(8) 0.11040(11) 0.0155(3) Uani 1 1 d . . . . .
H8 H 0.582260 0.734890 0.068380 0.019 Uiso 1 1 calc R U . . .
C9 C 0.60583(14) 0.62415(8) 0.09975(12) 0.0162(3) Uani 1 1 d . . . . .
H9 H 0.639184 0.606554 0.049520 0.019 Uiso 1 1 calc R U . . .
C10 C 0.57880(13) 0.58334(8) 0.17760(11) 0.0150(3) Uani 1 1 d . . . . .
H10 H 0.592972 0.533791 0.189075 0.018 Uiso 1 1 calc R U . . .
C11 C 1.03881(13) 0.84308(7) 0.29962(11) 0.0117(3) Uani 1 1 d . . . . .
C12 C 1.06572(14) 0.91331(8) 0.28185(12) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.998604 0.942289 0.232754 0.018 Uiso 1 1 calc R U . . .
C13 C 1.18984(14) 0.94088(8) 0.33552(12) 0.0176(3) Uani 1 1 d . . . . .
H13 H 1.207334 0.988796 0.324071 0.021 Uiso 1 1 calc R U . . .
C14 C 1.28851(14) 0.89809(9) 0.40613(12) 0.0191(3) Uani 1 1 d . . . . .
H14 H 1.373547 0.916887 0.442760 0.023 Uiso 1 1 calc R U . . .
C15 C 1.26343(14) 0.82804(8) 0.42338(12) 0.0176(3) Uani 1 1 d . . . . .
H15 H 1.331381 0.798863 0.471020 0.021 Uiso 1 1 calc R U . . .
C16 C 1.13842(13) 0.80066(8) 0.37070(11) 0.0144(3) Uani 1 1 d . . . . .
H16 H 1.120964 0.752944 0.383219 0.017 Uiso 1 1 calc R U . . .
C17 C 0.77185(13) 0.86776(7) 0.26624(11) 0.0125(3) Uani 1 1 d . . . . .
C18 C 0.64320(14) 0.87846(8) 0.19300(13) 0.0176(3) Uani 1 1 d . . . . .
H18 H 0.612957 0.858841 0.121791 0.021 Uiso 1 1 calc R U . . .
C19 C 0.55979(15) 0.91797(9) 0.22499(14) 0.0227(3) Uani 1 1 d . . . . .
H19 H 0.471988 0.924771 0.175771 0.027 Uiso 1 1 calc R U . . .
C20 C 0.60405(16) 0.94751(9) 0.32833(14) 0.0231(3) Uani 1 1 d . . . . .
H20 H 0.546371 0.974239 0.349743 0.028 Uiso 1 1 calc R U . . .
C21 C 0.73195(16) 0.93819(9) 0.40040(13) 0.0212(3) Uani 1 1 d . . . . .
H21 H 0.762465 0.959136 0.470743 0.025 Uiso 1 1 calc R U . . .
C22 C 0.81569(14) 0.89807(8) 0.36951(12) 0.0167(3) Uani 1 1 d . . . . .
H22 H 0.903302 0.891312 0.419186 0.020 Uiso 1 1 calc R U . . .
C23 C 0.48503(12) 0.63659(8) 0.39511(11) 0.0120(3) Uani 1 1 d . . . . .
C24 C 0.60330(14) 0.72232(8) 0.54577(12) 0.0166(3) Uani 1 1 d . . . . .
H24 H 0.531048 0.718679 0.571382 0.020 Uiso 1 1 calc R U . . .
C25 C 0.71685(16) 0.67759(10) 0.62076(13) 0.0235(3) Uani 1 1 d . . . . .
H25A H 0.690879 0.627621 0.614292 0.035 Uiso 1 1 calc R U . . .
H25B H 0.741920 0.693229 0.696251 0.035 Uiso 1 1 calc R U . . .
H25C H 0.790811 0.683159 0.599957 0.035 Uiso 1 1 calc R U . . .
C26 C 0.64168(17) 0.80017(9) 0.54890(15) 0.0261(4) Uani 1 1 d . . . . .
H26A H 0.714274 0.804585 0.526127 0.039 Uiso 1 1 calc R U . . .
H26B H 0.668112 0.818408 0.623223 0.039 Uiso 1 1 calc R U . . .
H26C H 0.567299 0.827531 0.499362 0.039 Uiso 1 1 calc R U . . .
C27 C 0.32836(13) 0.55199(8) 0.41301(11) 0.0129(3) Uani 1 1 d . . . . .
H27 H 0.366758 0.514157 0.382598 0.015 Uiso 1 1 calc R U . . .
C28 C 0.29943(15) 0.52036(8) 0.50559(12) 0.0186(3) Uani 1 1 d . . . . .
H28A H 0.378811 0.499190 0.559518 0.028 Uiso 1 1 calc R U . . .
H28B H 0.232298 0.483772 0.476624 0.028 Uiso 1 1 calc R U . . .
H28C H 0.268548 0.557761 0.540235 0.028 Uiso 1 1 calc R U . . .
C29 C 0.20454(14) 0.57910(9) 0.32216(13) 0.0232(3) Uani 1 1 d . . . . .
H29A H 0.163841 0.614891 0.351466 0.035 Uiso 1 1 calc R U . . .
H29B H 0.144134 0.539538 0.292019 0.035 Uiso 1 1 calc R U . . .
H29C H 0.226005 0.600320 0.264556 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
Fe C9 2.0254(14) . ?
Fe C8 2.0295(14) . ?
Fe C2 2.0314(14) . ?
Fe C1 2.0362(13) . ?
Fe C3 2.0469(14) . ?
Fe C5 2.0505(14) . ?
Fe C10 2.0600(14) . ?
Fe C4 2.0614(14) . ?
Fe C7 2.0658(14) . ?
Fe C6 2.1296(13) . ?
P O 1.4935(10) . ?
P C1 1.7792(14) . ?
P C17 1.8112(14) . ?
P C11 1.8118(14) . ?
N1 C23 1.3053(18) . ?
N1 C6 1.3881(17) . ?
N2 C23 1.3733(18) . ?
N2 C24 1.4710(18) . ?
N2 H2N 0.8976 . ?
N3 C23 1.3671(17) . ?
N3 C27 1.4659(17) . ?
N3 H3N 0.8821 . ?
C1 C2 1.438(2) . ?
C1 C5 1.4382(18) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4324(19) . ?
C6 C7 1.440(2) . ?
C7 C8 1.4273(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.523(2) . ?
C24 C26 1.526(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5221(19) . ?
C27 C29 1.524(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C9 Fe C8 41.10(6) . . ?
C9 Fe C2 103.43(6) . . ?
C8 Fe C2 116.42(6) . . ?
C9 Fe C1 125.44(6) . . ?
C8 Fe C1 107.86(6) . . ?
C2 Fe C1 41.40(5) . . ?
C9 Fe C3 114.28(6) . . ?
C8 Fe C3 149.37(6) . . ?
C2 Fe C3 40.84(6) . . ?
C1 Fe C3 69.11(6) . . ?
C9 Fe C5 165.84(6) . . ?
C8 Fe C5 130.28(6) . . ?
C2 Fe C5 69.12(6) . . ?
C1 Fe C5 41.21(5) . . ?
C3 Fe C5 68.51(6) . . ?
C9 Fe C10 40.72(6) . . ?
C8 Fe C10 68.45(6) . . ?
C2 Fe C10 123.70(6) . . ?
C1 Fe C10 162.66(6) . . ?
C3 Fe C10 104.97(6) . . ?
C5 Fe C10 153.40(6) . . ?
C9 Fe C4 149.47(6) . . ?
C8 Fe C4 168.97(6) . . ?
C2 Fe C4 68.57(6) . . ?
C1 Fe C4 68.83(6) . . ?
C3 Fe C4 40.50(6) . . ?
C5 Fe C4 40.50(6) . . ?
C10 Fe C4 117.93(6) . . ?
C9 Fe C7 68.60(6) . . ?
C8 Fe C7 40.78(5) . . ?
C2 Fe C7 153.06(6) . . ?
C1 Fe C7 121.28(6) . . ?
C3 Fe C7 166.10(6) . . ?
C5 Fe C7 112.29(6) . . ?
C10 Fe C7 67.78(6) . . ?
C4 Fe C7 131.12(6) . . ?
C9 Fe C6 68.00(5) . . ?
C8 Fe C6 68.02(6) . . ?
C2 Fe C6 162.29(6) . . ?
C1 Fe C6 156.04(6) . . ?
C3 Fe C6 126.93(6) . . ?
C5 Fe C6 122.44(5) . . ?
C10 Fe C6 39.94(5) . . ?
C4 Fe C6 110.45(5) . . ?
C7 Fe C6 40.11(6) . . ?
O P C1 114.48(6) . . ?
O P C17 113.12(6) . . ?
C1 P C17 104.75(6) . . ?
O P C11 112.81(6) . . ?
C1 P C11 105.37(6) . . ?
C17 P C11 105.45(6) . . ?
C23 N1 C6 122.41(12) . . ?
C23 N2 C24 123.95(12) . . ?
C23 N2 H2N 109.0 . . ?
C24 N2 H2N 117.6 . . ?
C23 N3 C27 120.05(12) . . ?
C23 N3 H3N 118.0 . . ?
C27 N3 H3N 112.5 . . ?
C2 C1 C5 107.24(12) . . ?
C2 C1 P 126.16(10) . . ?
C5 C1 P 126.59(11) . . ?
C2 C1 Fe 69.12(8) . . ?
C5 C1 Fe 69.93(8) . . ?
P C1 Fe 126.91(7) . . ?
C3 C2 C1 108.10(12) . . ?
C3 C2 Fe 70.16(8) . . ?
C1 C2 Fe 69.48(7) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.0 . . ?
C4 C3 C2 108.28(13) . . ?
C4 C3 Fe 70.30(8) . . ?
C2 C3 Fe 69.00(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.31(13) . . ?
C3 C4 Fe 69.20(8) . . ?
C5 C4 Fe 69.34(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 108.07(12) . . ?
C4 C5 Fe 70.17(8) . . ?
C1 C5 Fe 68.86(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.6 . . ?
N1 C6 C10 122.21(13) . . ?
N1 C6 C7 130.98(13) . . ?
C10 C6 C7 106.43(12) . . ?
N1 C6 Fe 134.95(10) . . ?
C10 C6 Fe 67.41(7) . . ?
C7 C6 Fe 67.56(7) . . ?
C8 C7 C6 108.56(13) . . ?
C8 C7 Fe 68.25(8) . . ?
C6 C7 Fe 72.33(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 125.3 . . ?
C9 C8 C7 107.96(13) . . ?
C9 C8 Fe 69.29(8) . . ?
C7 C8 Fe 70.97(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 125.3 . . ?
C10 C9 C8 107.90(12) . . ?
C10 C9 Fe 70.95(8) . . ?
C8 C9 Fe 69.61(8) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe C9 H9 125.0 . . ?
C9 C10 C6 109.08(13) . . ?
C9 C10 Fe 68.33(8) . . ?
C6 C10 Fe 72.65(8) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe C10 H10 125.1 . . ?
C16 C11 C12 119.36(13) . . ?
C16 C11 P 122.08(11) . . ?
C12 C11 P 118.55(11) . . ?
C13 C12 C11 120.41(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.75(14) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.38(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.86(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.22(14) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.61(13) . . ?
C22 C17 P 121.27(11) . . ?
C18 C17 P 118.99(11) . . ?
C19 C18 C17 119.62(14) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.35(14) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.24(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.79(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.37(14) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N1 C23 N3 118.31(13) . . ?
N1 C23 N2 124.75(12) . . ?
N3 C23 N2 116.94(12) . . ?
N2 C24 C25 112.25(12) . . ?
N2 C24 C26 108.20(13) . . ?
C25 C24 C26 111.23(13) . . ?
N2 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 108.74(12) . . ?
N3 C27 C29 111.38(12) . . ?
C28 C27 C29 111.04(12) . . ?
N3 C27 H27 108.5 . . ?
C28 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062




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

data_ob321a
_database_code_depnum_ccdc_archive 'CCDC 2105428'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         
'C58 H70 Cl4 Fe2 N6 P2 Pd2, 2(F6 Sb), 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H74 Cl8 F12 Fe2 N6 P2 Pd2 Sb2'
_chemical_formula_weight         2020.79

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

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

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

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

_cell_length_a                   13.7155(9)
_cell_length_b                   15.3996(11)
_cell_length_c                   19.7573(14)
_cell_angle_alpha                88.358(2)
_cell_angle_beta                 85.451(2)
_cell_angle_gamma                65.734(2)
_cell_volume                     3792.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9631
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.933
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            55268
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14923
_reflns_number_gt                11850
_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)+(0.0626P)²+21.3920P] 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         14923
_refine_ls_number_parameters     855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 -0.10999(3) 0.98951(3) 0.54411(2) 0.02070(10) Uani 1 1 d . . . . .
Fe1 Fe -0.15566(6) 0.74998(5) 0.52208(4) 0.02263(17) Uani 1 1 d . . . . .
P1 P -0.26990(10) 0.99466(9) 0.52555(7) 0.0182(3) Uani 1 1 d . . . . .
Cl1 Cl -0.14308(10) 0.95703(9) 0.65513(6) 0.0244(3) Uani 1 1 d . . . . .
Cl2 Cl -0.06923(12) 1.03020(14) 0.43477(8) 0.0440(4) Uani 1 1 d . . . . .
N1 N 0.0291(4) 0.7376(4) 0.6099(3) 0.0340(12) Uani 1 1 d . . . . .
H1N H -0.018173 0.784897 0.634780 0.041 Uiso 1 1 d R U . . .
N2 N 0.2042(4) 0.6317(4) 0.5877(3) 0.0464(15) Uani 1 1 d . . . . .
H2N H 0.182545 0.626060 0.542485 0.056 Uiso 1 1 d R U . . .
N3 N 0.1506(4) 0.7104(4) 0.6909(3) 0.0441(14) Uani 1 1 d . . . . .
H3N H 0.221615 0.688410 0.702565 0.053 Uiso 1 1 d R U . . .
C1 C -0.2775(4) 0.8822(4) 0.5374(3) 0.0205(10) Uani 1 1 d . . . . .
C2 C -0.3023(4) 0.8296(4) 0.4866(3) 0.0269(12) Uani 1 1 d . . . . .
H2 H -0.315570 0.848069 0.440734 0.032 Uiso 1 1 calc R U . . .
C3 C -0.3033(5) 0.7464(4) 0.5173(3) 0.0346(14) Uani 1 1 d . . . . .
H3 H -0.317694 0.699089 0.495675 0.042 Uiso 1 1 calc R U . . .
C4 C -0.2792(5) 0.7448(4) 0.5857(3) 0.0337(14) Uani 1 1 d . . . . .
H4 H -0.275138 0.696256 0.617519 0.040 Uiso 1 1 calc R U . . .
C5 C -0.2620(4) 0.8275(4) 0.5991(3) 0.0248(11) Uani 1 1 d . . . . .
H5 H -0.243725 0.843644 0.640947 0.030 Uiso 1 1 calc R U . . .
C6 C -0.0035(4) 0.7111(4) 0.5502(3) 0.0293(13) Uani 1 1 d . . . . .
C7 C -0.0139(4) 0.7573(4) 0.4862(3) 0.0305(13) Uani 1 1 d . . . . .
H7 H -0.002572 0.813187 0.475779 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0440(5) 0.7051(4) 0.4409(3) 0.0368(15) Uani 1 1 d . . . . .
H8 H -0.056929 0.720542 0.394614 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0517(6) 0.6263(4) 0.4752(3) 0.0399(16) Uani 1 1 d . . . . .
H9 H -0.070520 0.579747 0.456382 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0262(5) 0.6294(4) 0.5436(3) 0.0354(14) Uani 1 1 d . . . . .
H10 H -0.024559 0.585057 0.578376 0.043 Uiso 1 1 calc R U . . .
C11 C -0.3726(4) 1.0771(4) 0.5831(3) 0.0222(11) Uani 1 1 d . . . . .
C12 C -0.3675(5) 1.1628(4) 0.5979(4) 0.0429(17) Uani 1 1 d . . . . .
H12 H -0.310939 1.177207 0.577251 0.052 Uiso 1 1 calc R U . . .
C13 C -0.4446(6) 1.2273(5) 0.6426(4) 0.0511(19) Uani 1 1 d . . . . .
H13 H -0.440886 1.285902 0.652437 0.061 Uiso 1 1 calc R U . . .
C14 C -0.5260(5) 1.2066(5) 0.6726(4) 0.0419(16) Uani 1 1 d . . . . .
H14 H -0.578763 1.250949 0.703185 0.050 Uiso 1 1 calc R U . . .
C15 C -0.5316(4) 1.1219(5) 0.6587(3) 0.0345(14) Uani 1 1 d . . . . .
H15 H -0.587786 1.107466 0.679957 0.041 Uiso 1 1 calc R U . . .
C16 C -0.4554(4) 1.0575(4) 0.6137(3) 0.0256(12) Uani 1 1 d . . . . .
H16 H -0.460127 0.999435 0.603686 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3098(4) 1.0291(4) 0.4406(3) 0.0248(12) Uani 1 1 d . . . . .
C18 C -0.2456(5) 0.9741(5) 0.3855(3) 0.0321(13) Uani 1 1 d . . . . .
H18 H -0.181941 0.919484 0.393222 0.039 Uiso 1 1 calc R U . . .
C19 C -0.2746(6) 0.9990(5) 0.3203(3) 0.0425(16) Uani 1 1 d . . . . .
H19 H -0.230954 0.960939 0.283351 0.051 Uiso 1 1 calc R U . . .
C20 C -0.3657(6) 1.0779(6) 0.3079(3) 0.0489(19) Uani 1 1 d . . . . .
H20 H -0.384213 1.094699 0.262614 0.059 Uiso 1 1 calc R U . . .
C21 C -0.4301(6) 1.1328(5) 0.3613(4) 0.0440(17) Uani 1 1 d . . . . .
H21 H -0.493692 1.186910 0.352556 0.053 Uiso 1 1 calc R U . . .
C22 C -0.4029(5) 1.1097(4) 0.4281(3) 0.0330(13) Uani 1 1 d . . . . .
H22 H -0.447125 1.148281 0.464732 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1273(5) 0.6939(4) 0.6296(3) 0.0352(14) Uani 1 1 d . . . . .
C24 C 0.3198(6) 0.5888(7) 0.5990(4) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.325767 0.568998 0.647673 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3704(9) 0.6578(9) 0.5888(7) 0.107(4) Uani 1 1 d . . . . .
H25A H 0.337322 0.709557 0.622172 0.160 Uiso 1 1 calc R U . . .
H25B H 0.359734 0.684193 0.542884 0.160 Uiso 1 1 calc R U . . .
H25C H 0.447349 0.625122 0.594658 0.160 Uiso 1 1 calc R U . . .
C26 C 0.3759(6) 0.5000(7) 0.5572(5) 0.076(3) Uani 1 1 d . . . . .
H26A H 0.451375 0.469500 0.567447 0.114 Uiso 1 1 calc R U . . .
H26B H 0.371472 0.516192 0.508915 0.114 Uiso 1 1 calc R U . . .
H26C H 0.341641 0.456075 0.568005 0.114 Uiso 1 1 calc R U . . .
C27 C 0.0784(5) 0.7784(5) 0.7425(3) 0.0421(16) Uani 1 1 d . . . . .
H27 H 0.003122 0.799595 0.729428 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1026(9) 0.8633(7) 0.7462(5) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.176062 0.843892 0.759235 0.118 Uiso 1 1 calc R U . . .
H28B H 0.052281 0.908080 0.779999 0.120 Uiso 1 1 calc R U . . .
H28C H 0.095469 0.894246 0.701669 0.118 Uiso 1 1 calc R U . . .
C29 C 0.0869(7) 0.7300(7) 0.8108(5) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.058782 0.680941 0.809439 0.109 Uiso 1 1 calc R U . . .
H29B H 0.045098 0.777208 0.845838 0.109 Uiso 1 1 calc R U . . .
H29C H 0.162181 0.700333 0.821368 0.109 Uiso 1 1 calc R U . . .
Pd2 Pd 1.10652(3) 0.01641(3) 0.95591(2) 0.01786(10) Uani 1 1 d . . . . .
Fe2 Fe 1.18243(5) 0.25241(5) 0.95784(4) 0.01972(16) Uani 1 1 d . . . . .
P2 P 1.26782(10) 0.01092(9) 0.97310(6) 0.0168(3) Uani 1 1 d . . . . .
Cl3 Cl 1.14009(10) 0.04327(9) 0.84403(6) 0.0237(3) Uani 1 1 d . . . . .
Cl4 Cl 1.06590(11) -0.01882(13) 1.06666(7) 0.0362(4) Uani 1 1 d . . . . .
N51 N 0.9810(3) 0.2687(3) 0.8843(2) 0.0272(10) Uani 1 1 d . . . . .
H6N H 1.019022 0.207035 0.869702 0.033 Uiso 1 1 d R U . . .
N52 N 0.8158(4) 0.3815(3) 0.9228(2) 0.0286(11) Uani 1 1 d . . . . .
H7N H 0.856088 0.393391 0.952910 0.034 Uiso 1 1 d R U . . .
N53 N 0.8283(3) 0.2804(3) 0.8349(2) 0.0266(10) Uani 1 1 d . . . . .
H8N H 0.759618 0.313682 0.831823 0.032 Uiso 1 1 d R U . . .
C51 C 1.2913(4) 0.1142(3) 0.9499(3) 0.0189(10) Uani 1 1 d . . . . .
C52 C 1.3265(4) 0.1676(4) 0.9942(3) 0.0223(11) Uani 1 1 d . . . . .
H52 H 1.340595 0.154143 1.040483 0.027 Uiso 1 1 calc R U . . .
C53 C 1.3361(4) 0.2429(4) 0.9563(3) 0.0273(12) Uani 1 1 d . . . . .
H53 H 1.357234 0.289289 0.973110 0.033 Uiso 1 1 calc R U . . .
C54 C 1.3090(4) 0.2384(4) 0.8891(3) 0.0276(12) Uani 1 1 d . . . . .
H54 H 1.309471 0.280678 0.853216 0.033 Uiso 1 1 calc R U . . .
C55 C 1.2808(4) 0.1595(4) 0.8846(3) 0.0216(11) Uani 1 1 d . . . . .
H55 H 1.259013 0.140160 0.845395 0.026 Uiso 1 1 calc R U . . .
C56 C 1.0269(4) 0.2970(4) 0.9370(3) 0.0238(11) Uani 1 1 d . . . . .
C57 C 1.0396(4) 0.2589(4) 1.0041(3) 0.0259(12) Uani 1 1 d . . . . .
H57 H 1.023592 0.207373 1.020585 0.031 Uiso 1 1 calc R U . . .
C58 C 1.0803(4) 0.3119(4) 1.0413(3) 0.0335(14) Uani 1 1 d . . . . .
H58 H 1.098122 0.300846 1.087232 0.040 Uiso 1 1 calc R U . . .
C59 C 1.0902(4) 0.3838(4) 0.9993(3) 0.0345(15) Uani 1 1 d . . . . .
H59 H 1.114581 0.429994 1.012298 0.041 Uiso 1 1 calc R U . . .
C60 C 1.0572(4) 0.3755(4) 0.9334(3) 0.0297(13) Uani 1 1 d . . . . .
H60 H 1.055845 0.414450 0.895056 0.036 Uiso 1 1 calc R U . . .
C61 C 1.3658(4) -0.0878(4) 0.9242(3) 0.0208(11) Uani 1 1 d . . . . .
C62 C 1.3484(5) -0.1699(4) 0.9183(3) 0.0353(14) Uani 1 1 d . . . . .
H62 H 1.286121 -0.173390 0.940564 0.042 Uiso 1 1 calc R U . . .
C63 C 1.4203(5) -0.2463(4) 0.8805(4) 0.0431(16) Uani 1 1 d . . . . .
H63 H 1.407846 -0.302314 0.877235 0.052 Uiso 1 1 calc R U . . .
C64 C 1.5105(5) -0.2418(4) 0.8472(3) 0.0341(14) Uani 1 1 d . . . . .
H64 H 1.559720 -0.294446 0.820843 0.041 Uiso 1 1 calc R U . . .
C65 C 1.5289(4) -0.1610(4) 0.8523(3) 0.0284(12) Uani 1 1 d . . . . .
H65 H 1.590936 -0.157954 0.829329 0.034 Uiso 1 1 calc R U . . .
C66 C 1.4570(4) -0.0836(4) 0.8909(3) 0.0231(11) Uani 1 1 d . . . . .
H66 H 1.470275 -0.028134 0.894588 0.028 Uiso 1 1 calc R U . . .
C67 C 1.3001(4) -0.0076(4) 1.0609(3) 0.0212(11) Uani 1 1 d . . . . .
C68 C 1.2373(4) 0.0606(4) 1.1096(3) 0.0249(11) Uani 1 1 d . . . . .
H68 H 1.176290 0.114194 1.096573 0.030 Uiso 1 1 calc R U . . .
C69 C 1.2632(5) 0.0507(5) 1.1767(3) 0.0327(13) Uani 1 1 d . . . . .
H69 H 1.221390 0.098308 1.209219 0.039 Uiso 1 1 calc R U . . .
C70 C 1.3503(5) -0.0288(5) 1.1960(3) 0.0372(15) Uani 1 1 d . . . . .
H70 H 1.368194 -0.036030 1.241885 0.045 Uiso 1 1 calc R U . . .
C71 C 1.4114(5) -0.0977(5) 1.1484(3) 0.0409(16) Uani 1 1 d . . . . .
H71 H 1.470893 -0.152394 1.161906 0.049 Uiso 1 1 calc R U . . .
C72 C 1.3868(4) -0.0878(4) 1.0812(3) 0.0297(13) Uani 1 1 d . . . . .
H72 H 1.428940 -0.135698 1.048968 0.036 Uiso 1 1 calc R U . . .
C73 C 0.8741(4) 0.3098(4) 0.8807(3) 0.0230(11) Uani 1 1 d . . . . .
C74 C 0.6982(4) 0.4325(4) 0.9270(3) 0.0290(12) Uani 1 1 d . . . . .
H74 H 0.673470 0.444496 0.879979 0.035 Uiso 1 1 calc R U . . .
C75 C 0.6476(6) 0.3722(5) 0.9650(4) 0.0476(17) Uani 1 1 d . . . . .
H75A H 0.569386 0.404062 0.964447 0.071 Uiso 1 1 calc R U . . .
H75B H 0.667424 0.363998 1.012107 0.071 Uiso 1 1 calc R U . . .
H75C H 0.673371 0.309698 0.943014 0.071 Uiso 1 1 calc R U . . .
C76 C 0.6693(5) 0.5275(5) 0.9619(4) 0.0414(16) Uani 1 1 d . . . . .
H76A H 0.694792 0.516300 1.007636 0.062 Uiso 1 1 calc R U . . .
H76B H 0.591314 0.563508 0.964940 0.062 Uiso 1 1 calc R U . . .
H76C H 0.703294 0.563883 0.935585 0.062 Uiso 1 1 calc R U . . .
C77 C 0.8818(5) 0.1974(5) 0.7902(3) 0.0383(15) Uani 1 1 d . . . . .
H77 H 0.935060 0.146342 0.817199 0.046 Uiso 1 1 calc R U . . .
C78 C 0.8005(7) 0.1617(6) 0.7726(4) 0.059(2) Uani 1 1 d . . . . .
H78A H 0.835574 0.105016 0.743664 0.088 Uiso 1 1 calc R U . . .
H78B H 0.744514 0.211404 0.748359 0.088 Uiso 1 1 calc R U . . .
H78C H 0.768301 0.145292 0.814346 0.088 Uiso 1 1 calc R U . . .
C79 C 0.9417(7) 0.2159(8) 0.7308(4) 0.069(3) Uani 1 1 d . . . . .
H79A H 0.977535 0.157590 0.703578 0.103 Uiso 1 1 calc R U . . .
H79B H 0.995505 0.236157 0.745943 0.103 Uiso 1 1 calc R U . . .
H79C H 0.892111 0.266232 0.703343 0.103 Uiso 1 1 calc R U . . .
Sb1 Sb 0.45764(4) 0.47314(3) 0.79123(3) 0.04518(14) Uani 1 1 d . . . . .
F1 F 0.5454(6) 0.5399(5) 0.7837(5) 0.129(3) Uani 1 1 d . . . . .
F2 F 0.4891(7) 0.4434(5) 0.6992(3) 0.141(4) Uani 1 1 d . . . . .
F3 F 0.3421(4) 0.5842(4) 0.7691(3) 0.091(2) Uani 1 1 d . . . . .
F4 F 0.4343(6) 0.5122(5) 0.8783(3) 0.137(3) Uani 1 1 d . . . . .
F5 F 0.5807(4) 0.3656(3) 0.8090(3) 0.0798(17) Uani 1 1 d . . . . .
F6 F 0.3783(7) 0.4063(6) 0.7926(7) 0.181(5) Uani 1 1 d . . . . .
Sb2 Sb 0.84715(4) 0.60020(3) 0.77223(2) 0.03981(12) Uani 1 1 d . . . . .
F7 F 0.9766(4) 0.5558(3) 0.8147(2) 0.0641(13) Uani 1 1 d . . . . .
F8 F 0.9190(5) 0.5480(6) 0.6903(2) 0.119(3) Uani 1 1 d . . . . .
F9 F 0.8607(5) 0.7119(4) 0.7501(5) 0.128(3) Uani 1 1 d . . . . .
F10 F 0.7751(4) 0.6532(6) 0.8535(3) 0.103(2) Uani 1 1 d . . . . .
F11 F 0.8370(8) 0.4870(5) 0.7922(4) 0.131(3) Uani 1 1 d . . . . .
F12 F 0.7192(4) 0.6429(5) 0.7309(2) 0.0787(16) Uani 1 1 d . . . . .
C1S C 0.7405(9) 0.4493(7) 0.6394(5) 0.078(3) Uani 1 1 d . . . . .
H1S1 H 0.668540 0.493055 0.658579 0.093 Uiso 1 1 calc R U . . .
H1S2 H 0.790372 0.430777 0.676038 0.093 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7348(3) 0.3452(2) 0.60348(16) 0.0927(9) Uani 1 1 d . . . . .
Cl2S Cl 0.7848(3) 0.5031(2) 0.57460(16) 0.0976(9) Uani 1 1 d . . . . .
C2S C 1.1584(11) 0.3877(8) 0.7297(5) 0.138(7) Uani 1 1 d . . . . .
H2S1 H 1.080419 0.421341 0.741769 0.166 Uiso 1 1 calc R U . . .
H2S2 H 1.196291 0.397591 0.767367 0.166 Uiso 1 1 calc R U . . .
Cl3S Cl 1.1899(2) 0.4367(2) 0.65901(15) 0.0912(8) Uani 1 1 d . . . . .
Cl4S Cl 1.19173(17) 0.26243(17) 0.72205(12) 0.0690(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2213(13) . ?
Pd1 Cl1 2.2877(13) . ?
Pd1 Cl2 2.3218(14) . ?
Pd1 Cl2 2.4188(14) 2_576 ?
Fe1 C10 2.036(6) . ?
Fe1 C6 2.040(6) . ?
Fe1 C9 2.043(6) . ?
Fe1 C2 2.047(5) . ?
Fe1 C1 2.047(5) . ?
Fe1 C5 2.047(5) . ?
Fe1 C8 2.050(6) . ?
Fe1 C4 2.055(6) . ?
Fe1 C3 2.057(6) . ?
Fe1 C7 2.062(6) . ?
P1 C1 1.785(5) . ?
P1 C11 1.803(5) . ?
P1 C17 1.803(6) . ?
N1 C23 1.321(8) . ?
N1 C6 1.420(7) . ?
N1 H1N 0.8800 . ?
N2 C23 1.339(8) . ?
N2 C24 1.478(9) . ?
N2 H2N 0.9810 . ?
N3 C23 1.334(8) . ?
N3 C27 1.471(8) . ?
N3 H3N 0.9363 . ?
C1 C5 1.442(7) . ?
C1 C2 1.451(7) . ?
C2 C3 1.407(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.421(8) . ?
C6 C10 1.426(9) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.381(8) . ?
C11 C12 1.390(8) . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.401(8) . ?
C17 C18 1.402(8) . ?
C18 C19 1.375(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.491(14) . ?
C24 C26 1.498(12) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.481(11) . ?
C27 C29 1.512(11) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Pd2 P2 2.2317(13) . ?
Pd2 Cl3 2.2828(13) . ?
Pd2 Cl4 2.3195(13) . ?
Pd2 Cl4 2.4262(13) 2_757 ?
Fe2 C56 2.027(5) . ?
Fe2 C51 2.038(5) . ?
Fe2 C52 2.043(5) . ?
Fe2 C60 2.044(5) . ?
Fe2 C55 2.045(5) . ?
Fe2 C58 2.047(6) . ?
Fe2 C59 2.048(5) . ?
Fe2 C53 2.049(5) . ?
Fe2 C54 2.059(5) . ?
Fe2 C57 2.059(5) . ?
P2 C51 1.788(5) . ?
P2 C61 1.803(5) . ?
P2 C67 1.811(5) . ?
N51 C73 1.343(7) . ?
N51 C56 1.424(7) . ?
N51 H6N 0.9175 . ?
N52 C73 1.331(7) . ?
N52 C74 1.472(7) . ?
N52 H7N 0.9131 . ?
N53 C73 1.330(7) . ?
N53 C77 1.464(7) . ?
N53 H8N 0.8740 . ?
C51 C55 1.437(7) . ?
C51 C52 1.453(7) . ?
C52 C53 1.407(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.425(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.427(8) . ?
C56 C60 1.428(8) . ?
C57 C58 1.412(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.411(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.437(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.389(8) . ?
C61 C66 1.391(7) . ?
C62 C63 1.377(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.392(8) . ?
C67 C68 1.397(8) . ?
C68 C69 1.388(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74 C76 1.519(8) . ?
C74 C75 1.523(9) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.468(10) . ?
C77 C78 1.497(9) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Sb1 F6 1.777(8) . ?
Sb1 F4 1.799(5) . ?
Sb1 F2 1.860(6) . ?
Sb1 F3 1.862(4) . ?
Sb1 F5 1.865(4) . ?
Sb1 F1 1.873(7) . ?
Sb2 F11 1.835(6) . ?
Sb2 F10 1.839(5) . ?
Sb2 F9 1.841(6) . ?
Sb2 F8 1.846(5) . ?
Sb2 F12 1.851(5) . ?
Sb2 F7 1.878(4) . ?
C1S Cl2S 1.711(9) . ?
C1S Cl1S 1.804(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.679(13) . ?
C2S Cl4S 1.799(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 87.41(5) . . ?
P1 Pd1 Cl2 96.49(5) . . ?
Cl1 Pd1 Cl2 175.10(6) . . ?
P1 Pd1 Cl2 175.27(6) . 2_576 ?
Cl1 Pd1 Cl2 91.13(5) . 2_576 ?
Cl2 Pd1 Cl2 85.21(5) . 2_576 ?
C10 Fe1 C6 40.9(2) . . ?
C10 Fe1 C9 41.0(2) . . ?
C6 Fe1 C9 68.7(2) . . ?
C10 Fe1 C2 156.8(2) . . ?
C6 Fe1 C2 161.1(2) . . ?
C9 Fe1 C2 121.5(2) . . ?
C10 Fe1 C1 158.0(2) . . ?
C6 Fe1 C1 124.7(2) . . ?
C9 Fe1 C1 160.9(2) . . ?
C2 Fe1 C1 41.5(2) . . ?
C10 Fe1 C5 119.9(2) . . ?
C6 Fe1 C5 108.9(2) . . ?
C9 Fe1 C5 153.9(2) . . ?
C2 Fe1 C5 69.4(2) . . ?
C1 Fe1 C5 41.3(2) . . ?
C10 Fe1 C8 68.2(2) . . ?
C6 Fe1 C8 68.0(2) . . ?
C9 Fe1 C8 40.3(3) . . ?
C2 Fe1 C8 108.5(2) . . ?
C1 Fe1 C8 127.4(2) . . ?
C5 Fe1 C8 164.8(2) . . ?
C10 Fe1 C4 104.4(3) . . ?
C6 Fe1 C4 123.8(2) . . ?
C9 Fe1 C4 117.6(3) . . ?
C2 Fe1 C4 67.9(2) . . ?
C1 Fe1 C4 68.4(2) . . ?
C5 Fe1 C4 40.6(2) . . ?
C8 Fe1 C4 153.7(3) . . ?
C10 Fe1 C3 120.2(3) . . ?
C6 Fe1 C3 158.2(2) . . ?
C9 Fe1 C3 103.7(3) . . ?
C2 Fe1 C3 40.1(2) . . ?
C1 Fe1 C3 68.5(2) . . ?
C5 Fe1 C3 68.5(2) . . ?
C8 Fe1 C3 120.2(3) . . ?
C4 Fe1 C3 40.2(2) . . ?
C10 Fe1 C7 68.4(3) . . ?
C6 Fe1 C7 40.5(2) . . ?
C9 Fe1 C7 68.1(3) . . ?
C2 Fe1 C7 124.8(2) . . ?
C1 Fe1 C7 112.1(2) . . ?
C5 Fe1 C7 128.0(2) . . ?
C8 Fe1 C7 40.1(2) . . ?
C4 Fe1 C7 162.5(2) . . ?
C3 Fe1 C7 157.3(2) . . ?
C1 P1 C11 106.7(2) . . ?
C1 P1 C17 104.3(2) . . ?
C11 P1 C17 107.2(3) . . ?
C1 P1 Pd1 112.94(17) . . ?
C11 P1 Pd1 110.69(18) . . ?
C17 P1 Pd1 114.50(17) . . ?
Pd1 Cl2 Pd1 94.79(5) . 2_576 ?
C23 N1 C6 122.6(5) . . ?
C23 N1 H1N 118.7 . . ?
C6 N1 H1N 118.7 . . ?
C23 N2 C24 124.9(6) . . ?
C23 N2 H2N 115.2 . . ?
C24 N2 H2N 118.4 . . ?
C23 N3 C27 127.4(5) . . ?
C23 N3 H3N 121.3 . . ?
C27 N3 H3N 110.0 . . ?
C5 C1 C2 107.3(5) . . ?
C5 C1 P1 126.6(4) . . ?
C2 C1 P1 126.1(4) . . ?
C5 C1 Fe1 69.4(3) . . ?
C2 C1 Fe1 69.2(3) . . ?
P1 C1 Fe1 127.3(3) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 69.2(3) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 108.8(5) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 109.1(5) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 69.4(3) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 107.1(5) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 Fe1 69.4(3) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 125.8 . . ?
N1 C6 C7 126.8(6) . . ?
N1 C6 C10 125.2(5) . . ?
C7 C6 C10 108.0(5) . . ?
N1 C6 Fe1 128.0(4) . . ?
C7 C6 Fe1 70.6(3) . . ?
C10 C6 Fe1 69.4(3) . . ?
C8 C7 C6 107.7(6) . . ?
C8 C7 Fe1 69.5(4) . . ?
C6 C7 Fe1 68.9(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 127.0 . . ?
C7 C8 C9 109.1(5) . . ?
C7 C8 Fe1 70.4(3) . . ?
C9 C8 Fe1 69.6(4) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 107.5(6) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.2(3) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 126.0 . . ?
C6 C10 C9 107.7(5) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 Fe1 69.8(3) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 119.0(5) . . ?
C16 C11 P1 122.2(4) . . ?
C12 C11 P1 118.8(4) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.0(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C17 C18 119.0(5) . . ?
C22 C17 P1 121.8(5) . . ?
C18 C17 P1 119.2(4) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
N1 C23 N3 120.8(6) . . ?
N1 C23 N2 119.5(6) . . ?
N3 C23 N2 119.7(6) . . ?
N2 C24 C25 112.8(8) . . ?
N2 C24 C26 110.0(7) . . ?
C25 C24 C26 113.3(8) . . ?
N2 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 111.2(7) . . ?
N3 C27 C29 109.9(6) . . ?
C28 C27 C29 110.8(7) . . ?
N3 C27 H27 108.3 . . ?
C28 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 Pd2 Cl3 87.45(5) . . ?
P2 Pd2 Cl4 96.20(5) . . ?
Cl3 Pd2 Cl4 175.28(5) . . ?
P2 Pd2 Cl4 177.83(5) . 2_757 ?
Cl3 Pd2 Cl4 90.95(5) . 2_757 ?
Cl4 Pd2 Cl4 85.32(5) . 2_757 ?
C56 Fe2 C51 123.7(2) . . ?
C56 Fe2 C52 158.8(2) . . ?
C51 Fe2 C52 41.7(2) . . ?
C56 Fe2 C60 41.1(2) . . ?
C51 Fe2 C60 158.4(2) . . ?
C52 Fe2 C60 157.9(2) . . ?
C56 Fe2 C55 110.4(2) . . ?
C51 Fe2 C55 41.2(2) . . ?
C52 Fe2 C55 69.2(2) . . ?
C60 Fe2 C55 121.5(2) . . ?
C56 Fe2 C58 68.4(2) . . ?
C51 Fe2 C58 125.2(2) . . ?
C52 Fe2 C58 105.9(2) . . ?
C60 Fe2 C58 68.8(2) . . ?
C55 Fe2 C58 164.0(2) . . ?
C56 Fe2 C59 68.6(2) . . ?
C51 Fe2 C59 160.0(2) . . ?
C52 Fe2 C59 121.1(2) . . ?
C60 Fe2 C59 41.1(2) . . ?
C55 Fe2 C59 155.4(3) . . ?
C58 Fe2 C59 40.3(3) . . ?
C56 Fe2 C53 160.8(2) . . ?
C51 Fe2 C53 68.9(2) . . ?
C52 Fe2 C53 40.2(2) . . ?
C60 Fe2 C53 121.9(2) . . ?
C55 Fe2 C53 68.5(2) . . ?
C58 Fe2 C53 118.2(2) . . ?
C59 Fe2 C53 104.1(2) . . ?
C56 Fe2 C54 126.2(2) . . ?
C51 Fe2 C54 68.8(2) . . ?
C52 Fe2 C54 68.2(2) . . ?
C60 Fe2 C54 106.3(2) . . ?
C55 Fe2 C54 40.6(2) . . ?
C58 Fe2 C54 153.2(2) . . ?
C59 Fe2 C54 118.7(2) . . ?
C53 Fe2 C54 40.4(2) . . ?
C56 Fe2 C57 40.9(2) . . ?
C51 Fe2 C57 109.9(2) . . ?
C52 Fe2 C57 121.8(2) . . ?
C60 Fe2 C57 68.9(2) . . ?
C55 Fe2 C57 128.5(2) . . ?
C58 Fe2 C57 40.2(2) . . ?
C59 Fe2 C57 67.9(2) . . ?
C53 Fe2 C57 154.6(2) . . ?
C54 Fe2 C57 164.7(2) . . ?
C51 P2 C61 107.4(2) . . ?
C51 P2 C67 103.3(2) . . ?
C61 P2 C67 107.8(2) . . ?
C51 P2 Pd2 116.83(16) . . ?
C61 P2 Pd2 107.32(18) . . ?
C67 P2 Pd2 113.76(16) . . ?
Pd2 Cl4 Pd2 94.68(5) . 2_757 ?
C73 N51 C56 118.9(4) . . ?
C73 N51 H6N 119.7 . . ?
C56 N51 H6N 114.5 . . ?
C73 N52 C74 125.8(5) . . ?
C73 N52 H7N 112.6 . . ?
C74 N52 H7N 121.4 . . ?
C73 N53 C77 126.1(5) . . ?
C73 N53 H8N 116.3 . . ?
C77 N53 H8N 117.6 . . ?
C55 C51 C52 106.8(5) . . ?
C55 C51 P2 127.3(4) . . ?
C52 C51 P2 125.9(4) . . ?
C55 C51 Fe2 69.7(3) . . ?
C52 C51 Fe2 69.3(3) . . ?
P2 C51 Fe2 126.6(3) . . ?
C53 C52 C51 108.0(5) . . ?
C53 C52 Fe2 70.1(3) . . ?
C51 C52 Fe2 69.0(3) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 126.5 . . ?
C52 C53 C54 108.9(5) . . ?
C52 C53 Fe2 69.7(3) . . ?
C54 C53 Fe2 70.1(3) . . ?
C52 C53 H53 125.5 . . ?
C54 C53 H53 125.5 . . ?
Fe2 C53 H53 126.2 . . ?
C53 C54 C55 108.2(5) . . ?
C53 C54 Fe2 69.4(3) . . ?
C55 C54 Fe2 69.2(3) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
Fe2 C54 H54 127.1 . . ?
C54 C55 C51 108.1(5) . . ?
C54 C55 Fe2 70.2(3) . . ?
C51 C55 Fe2 69.1(3) . . ?
C54 C55 H55 126.0 . . ?
C51 C55 H55 126.0 . . ?
Fe2 C55 H55 126.3 . . ?
N51 C56 C57 125.9(5) . . ?
N51 C56 C60 125.0(5) . . ?
C57 C56 C60 108.7(5) . . ?
N51 C56 Fe2 130.1(4) . . ?
C57 C56 Fe2 70.8(3) . . ?
C60 C56 Fe2 70.1(3) . . ?
C58 C57 C56 107.5(5) . . ?
C58 C57 Fe2 69.4(3) . . ?
C56 C57 Fe2 68.3(3) . . ?
C58 C57 H57 126.2 . . ?
C56 C57 H57 126.2 . . ?
Fe2 C57 H57 127.6 . . ?
C59 C58 C57 108.8(5) . . ?
C59 C58 Fe2 69.9(3) . . ?
C57 C58 Fe2 70.4(3) . . ?
C59 C58 H58 125.6 . . ?
C57 C58 H58 125.6 . . ?
Fe2 C58 H58 125.7 . . ?
C58 C59 C60 108.4(5) . . ?
C58 C59 Fe2 69.8(3) . . ?
C60 C59 Fe2 69.3(3) . . ?
C58 C59 H59 125.8 . . ?
C60 C59 H59 125.8 . . ?
Fe2 C59 H59 126.7 . . ?
C56 C60 C59 106.5(5) . . ?
C56 C60 Fe2 68.8(3) . . ?
C59 C60 Fe2 69.6(3) . . ?
C56 C60 H60 126.7 . . ?
C59 C60 H60 126.7 . . ?
Fe2 C60 H60 126.4 . . ?
C62 C61 C66 119.0(5) . . ?
C62 C61 P2 118.9(4) . . ?
C66 C61 P2 122.1(4) . . ?
C63 C62 C61 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.9(5) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.3(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.9(5) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C72 C67 C68 119.0(5) . . ?
C72 C67 P2 121.7(4) . . ?
C68 C67 P2 119.3(4) . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 119.7(6) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 120.0(6) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.6(6) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
N53 C73 N52 120.9(5) . . ?
N53 C73 N51 120.3(5) . . ?
N52 C73 N51 118.8(5) . . ?
N52 C74 C76 107.6(5) . . ?
N52 C74 C75 109.8(5) . . ?
C76 C74 C75 112.3(5) . . ?
N52 C74 H74 109.0 . . ?
C76 C74 H74 109.0 . . ?
C75 C74 H74 109.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N53 C77 C79 113.0(6) . . ?
N53 C77 C78 108.5(5) . . ?
C79 C77 C78 113.7(6) . . ?
N53 C77 H77 107.1 . . ?
C79 C77 H77 107.1 . . ?
C78 C77 H77 107.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F6 Sb1 F4 100.1(5) . . ?
F6 Sb1 F2 86.8(5) . . ?
F4 Sb1 F2 173.0(4) . . ?
F6 Sb1 F3 91.6(4) . . ?
F4 Sb1 F3 89.3(2) . . ?
F2 Sb1 F3 89.0(2) . . ?
F6 Sb1 F5 92.3(3) . . ?
F4 Sb1 F5 92.6(2) . . ?
F2 Sb1 F5 88.5(2) . . ?
F3 Sb1 F5 175.2(3) . . ?
F6 Sb1 F1 175.9(5) . . ?
F4 Sb1 F1 83.9(4) . . ?
F2 Sb1 F1 89.2(4) . . ?
F3 Sb1 F1 89.2(3) . . ?
F5 Sb1 F1 86.7(3) . . ?
F11 Sb2 F10 91.8(4) . . ?
F11 Sb2 F9 178.2(4) . . ?
F10 Sb2 F9 89.8(4) . . ?
F11 Sb2 F8 88.6(4) . . ?
F10 Sb2 F8 179.5(3) . . ?
F9 Sb2 F8 89.8(4) . . ?
F11 Sb2 F12 90.0(3) . . ?
F10 Sb2 F12 90.7(2) . . ?
F9 Sb2 F12 90.5(3) . . ?
F8 Sb2 F12 89.0(2) . . ?
F11 Sb2 F7 89.3(3) . . ?
F10 Sb2 F7 89.1(2) . . ?
F9 Sb2 F7 90.2(3) . . ?
F8 Sb2 F7 91.2(2) . . ?
F12 Sb2 F7 179.3(2) . . ?
Cl2S C1S Cl1S 106.5(6) . . ?
Cl2S C1S H1S1 110.4 . . ?
Cl1S C1S H1S1 110.4 . . ?
Cl2S C1S H1S2 110.4 . . ?
Cl1S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
Cl3S C2S Cl4S 114.0(6) . . ?
Cl3S C2S H2S1 108.7 . . ?
Cl4S C2S H2S1 108.7 . . ?
Cl3S C2S H2S2 108.7 . . ?
Cl4S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?

_refine_diff_density_max         2.534
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.136


####################################################################### 
# 
# 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_ob351a
_database_code_depnum_ccdc_archive 'CCDC 2105421'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         
'C58 H68 Cl2 Fe2 N6 P2 Pt2, 2(C32 H12 B F24), 2(C H Cl3)'
_chemical_formula_sum            'C124 H94 B2 Cl8 F48 Fe2 N6 P2 Pt2'
_chemical_formula_weight         3449.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   14.1749(4)
_cell_length_b                   14.2935(4)
_cell_length_c                   17.5227(4)
_cell_angle_alpha                70.7200(10)
_cell_angle_beta                 89.8670(10)
_cell_angle_gamma                83.5150(10)
_cell_volume                     3327.39(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    2.612
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.61
_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            44765
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0267
_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       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         26.000
_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             13077
_reflns_number_gt                12097
_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 v2018.9.0.2'
_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)+(0.0335P)²+6.3890P] 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         13077
_refine_ls_number_parameters     878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Pt1 Pt 0.39913(2) 1.00382(2) 0.55810(2) 0.01180(4) Uani 1 1 d . . . . .
Cl Cl 0.44267(5) 1.08251(6) 0.42663(4) 0.02005(16) Uani 1 1 d . . . . .
Fe Fe 0.19157(3) 0.85306(3) 0.61977(3) 0.01458(9) Uani 1 1 d . . . . .
P P 0.24950(5) 1.07808(5) 0.53362(4) 0.01183(15) Uani 1 1 d . . . . .
N1 N 0.37486(18) 0.91989(18) 0.67320(15) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.48590(18) 0.9847(2) 0.73189(15) 0.0175(5) Uani 1 1 d . . . . .
H2N H 0.476444 1.030128 0.682028 0.021 Uiso 1 1 d R U . . .
N3 N 0.43945(19) 0.82721(19) 0.80130(15) 0.0169(5) Uani 1 1 d . . . . .
H3N H 0.403585 0.786429 0.792594 0.020 Uiso 1 1 d R U . . .
C1 C 0.1733(2) 0.9870(2) 0.53182(17) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.0870(2) 0.9677(2) 0.57433(18) 0.0163(6) Uani 1 1 d . . . . .
H2 H 0.054725 1.006828 0.603088 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0586(2) 0.8795(2) 0.5655(2) 0.0211(7) Uani 1 1 d . . . . .
H3 H 0.003671 0.849432 0.587484 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1256(2) 0.8437(2) 0.5187(2) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.123239 0.785852 0.503826 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1977(2) 0.9095(2) 0.49751(18) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.251558 0.903070 0.466513 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3077(2) 0.8491(2) 0.68738(18) 0.0162(6) Uani 1 1 d . . . . .
C7 C 0.2244(2) 0.8485(3) 0.73391(18) 0.0206(7) Uani 1 1 d . . . . .
H7 H 0.202014 0.896761 0.758286 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1815(2) 0.7625(3) 0.7368(2) 0.0288(8) Uani 1 1 d . . . . .
H8 H 0.124979 0.743043 0.763605 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2371(2) 0.7106(3) 0.6929(2) 0.0305(8) Uani 1 1 d . . . . .
H9 H 0.223970 0.650597 0.684991 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3163(2) 0.7635(2) 0.6624(2) 0.0220(7) Uani 1 1 d . . . . .
H10 H 0.365415 0.745082 0.631369 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2337(2) 1.1751(2) 0.43528(18) 0.0146(6) Uani 1 1 d . . . . .
C12 C 0.2735(2) 1.2634(2) 0.4237(2) 0.0209(7) Uani 1 1 d . . . . .
H12 H 0.306302 1.272853 0.467336 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2652(3) 1.3374(2) 0.3486(2) 0.0264(8) Uani 1 1 d . . . . .
H13 H 0.292526 1.397522 0.340660 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2172(3) 1.3239(3) 0.2851(2) 0.0277(8) Uani 1 1 d . . . . .
H14 H 0.211927 1.374672 0.233521 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1772(3) 1.2375(3) 0.2962(2) 0.0260(8) Uani 1 1 d . . . . .
H15 H 0.143695 1.228997 0.252540 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1856(2) 1.1622(2) 0.37129(19) 0.0190(6) Uani 1 1 d . . . . .
H16 H 0.158394 1.102136 0.378656 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1976(2) 1.1395(2) 0.60210(18) 0.0154(6) Uani 1 1 d . . . . .
C18 C 0.1162(2) 1.2075(3) 0.5760(2) 0.0244(7) Uani 1 1 d . . . . .
H18 H 0.088663 1.220443 0.523607 0.029 Uiso 1 1 calc R U . . .
C19 C 0.0752(3) 1.2562(3) 0.6269(2) 0.0314(8) Uani 1 1 d . . . . .
H19 H 0.019575 1.302383 0.608965 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1145(3) 1.2382(3) 0.7030(2) 0.0303(8) Uani 1 1 d . . . . .
H20 H 0.086019 1.272015 0.737213 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1952(3) 1.1711(3) 0.7295(2) 0.0245(7) Uani 1 1 d . . . . .
H21 H 0.222360 1.158720 0.781910 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2369(2) 1.1215(2) 0.67896(18) 0.0185(6) Uani 1 1 d . . . . .
H22 H 0.292376 1.075268 0.697258 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4338(2) 0.9105(2) 0.73577(17) 0.0148(6) Uani 1 1 d . . . . .
C24 C 0.5751(2) 0.9786(3) 0.7785(2) 0.0242(7) Uani 1 1 d . . . . .
H24 H 0.559146 0.972369 0.835436 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6460(3) 0.8901(3) 0.7796(2) 0.0340(9) Uani 1 1 d . . . . .
H25A H 0.617585 0.828140 0.804215 0.051 Uiso 1 1 calc R U . . .
H25B H 0.703244 0.889163 0.811240 0.051 Uiso 1 1 calc R U . . .
H25C H 0.662933 0.895941 0.724104 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6159(3) 1.0769(3) 0.7399(2) 0.0369(9) Uani 1 1 d . . . . .
H26A H 0.635820 1.081825 0.685196 0.055 Uiso 1 1 calc R U . . .
H26B H 0.670906 1.079452 0.772627 0.055 Uiso 1 1 calc R U . . .
H26C H 0.567389 1.132653 0.736903 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4456(2) 0.8216(3) 0.88716(18) 0.0217(7) Uani 1 1 d . . . . .
H27 H 0.509918 0.836560 0.899661 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4336(3) 0.7147(3) 0.9368(2) 0.0365(9) Uani 1 1 d . . . . .
H28A H 0.370738 0.699670 0.924513 0.055 Uiso 1 1 calc R U . . .
H28B H 0.439387 0.706107 0.994533 0.055 Uiso 1 1 calc R U . . .
H28C H 0.482783 0.669187 0.923539 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3703(3) 0.8962(3) 0.9034(2) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.378823 0.963658 0.868019 0.043 Uiso 1 1 calc R U . . .
H29B H 0.376192 0.892504 0.960039 0.043 Uiso 1 1 calc R U . . .
H29C H 0.307152 0.880560 0.892568 0.043 Uiso 1 1 calc R U . . .
B B 0.7913(2) 0.3176(2) 0.8453(2) 0.0133(7) Uani 1 1 d . . . . .
F1 F 1.0353(2) 0.5828(2) 0.76044(16) 0.0554(8) Uani 1 1 d . . . . .
F2 F 1.12104(17) 0.4938(2) 0.70365(19) 0.0559(7) Uani 1 1 d . . . . .
F3 F 1.0426(2) 0.62997(19) 0.63266(15) 0.0531(7) Uani 1 1 d . . . . .
F4 F 0.7820(2) 0.3686(2) 0.53139(16) 0.0595(8) Uani 1 1 d . . . . .
F5 F 0.8609(2) 0.4905(3) 0.47402(15) 0.0865(13) Uani 1 1 d . . . . .
F6 F 0.72322(19) 0.5163(2) 0.51466(15) 0.0539(7) Uani 1 1 d . . . . .
F7 F 0.76978(16) -0.07645(17) 1.05304(13) 0.0373(5) Uani 1 1 d . . . . .
F8 F 0.86682(16) -0.00227(15) 1.09900(11) 0.0327(5) Uani 1 1 d . . . . .
F9 F 0.91951(16) -0.12341(15) 1.05857(13) 0.0375(6) Uani 1 1 d . . . . .
F10 F 0.8855(2) -0.05118(19) 0.74874(15) 0.0489(7) Uani 1 1 d . . . . .
F11 F 1.02188(18) -0.0106(2) 0.76096(17) 0.0610(8) Uani 1 1 d . . . . .
F12 F 0.9183(2) 0.09290(17) 0.67944(13) 0.0556(8) Uani 1 1 d . . . . .
F13 F 0.7019(2) 0.6266(2) 0.9594(2) 0.0670(9) Uani 1 1 d . . . . .
F14 F 0.62790(19) 0.5141(2) 1.0361(2) 0.0639(9) Uani 1 1 d . . . . .
F15 F 0.7436(2) 0.5664(3) 1.0832(2) 0.0791(11) Uani 1 1 d . . . . .
F16 F 1.05779(17) 0.38525(17) 1.10055(14) 0.0393(5) Uani 1 1 d . . . . .
F17 F 1.01856(19) 0.23716(17) 1.13160(15) 0.0496(7) Uani 1 1 d . . . . .
F18 F 1.09181(17) 0.2982(2) 1.02352(15) 0.0533(7) Uani 1 1 d . . . . .
F19 F 0.5091(2) 0.5847(2) 0.68037(19) 0.0779(10) Uani 1 1 d . . . . .
F20 F 0.3847(2) 0.5338(2) 0.7250(3) 0.1206(19) Uani 1 1 d . . . . .
F21 F 0.4696(4) 0.5929(2) 0.7915(2) 0.125(2) Uani 1 1 d . . . . .
F22 F 0.40950(18) 0.16256(18) 0.83257(14) 0.0462(6) Uani 1 1 d . . . . .
F23 F 0.41038(18) 0.18523(19) 0.94773(16) 0.0500(7) Uani 1 1 d . . . . .
F24 F 0.52049(16) 0.08695(15) 0.92091(13) 0.0355(5) Uani 1 1 d . . . . .
C31 C 0.8379(2) 0.3874(2) 0.76223(18) 0.0151(6) Uani 1 1 d . . . . .
C32 C 0.9153(2) 0.4392(2) 0.76376(19) 0.0177(6) Uani 1 1 d . . . . .
H32 H 0.941038 0.436752 0.814516 0.021 Uiso 1 1 calc R U . . .
C33 C 0.9562(2) 0.4945(2) 0.6930(2) 0.0205(7) Uani 1 1 d . . . . .
C34 C 0.9215(2) 0.4998(2) 0.6178(2) 0.0213(7) Uani 1 1 d . . . . .
H34 H 0.949326 0.537454 0.569722 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8453(2) 0.4486(2) 0.61460(19) 0.0198(7) Uani 1 1 d . . . . .
C36 C 0.8041(2) 0.3940(2) 0.68520(18) 0.0173(6) Uani 1 1 d . . . . .
H36 H 0.751482 0.360162 0.681036 0.021 Uiso 1 1 calc R U . . .
C37 C 1.0383(3) 0.5489(3) 0.6983(2) 0.0309(8) Uani 1 1 d . . . . .
C38 C 0.8040(3) 0.4555(3) 0.5341(2) 0.0295(8) Uani 1 1 d . . . . .
C39 C 0.8344(2) 0.2004(2) 0.86408(18) 0.0142(6) Uani 1 1 d . . . . .
C40 C 0.8330(2) 0.1304(2) 0.94176(18) 0.0153(6) Uani 1 1 d . . . . .
H40 H 0.811705 0.152682 0.984992 0.018 Uiso 1 1 calc R U . . .
C41 C 0.8620(2) 0.0287(2) 0.95770(18) 0.0162(6) Uani 1 1 d . . . . .
C42 C 0.8937(2) -0.0069(2) 0.89678(19) 0.0179(6) Uani 1 1 d . . . . .
H42 H 0.913047 -0.075967 0.907454 0.021 Uiso 1 1 calc R U . . .
C43 C 0.8964(2) 0.0617(2) 0.81906(18) 0.0164(6) Uani 1 1 d . . . . .
C44 C 0.8680(2) 0.1626(2) 0.80378(18) 0.0155(6) Uani 1 1 d . . . . .
H44 H 0.871636 0.207616 0.750346 0.019 Uiso 1 1 calc R U . . .
C45 C 0.8551(2) -0.0433(2) 1.04178(19) 0.0214(7) Uani 1 1 d . . . . .
C46 C 0.9303(3) 0.0240(2) 0.7525(2) 0.0231(7) Uani 1 1 d . . . . .
C47 C 0.8170(2) 0.3562(2) 0.92063(18) 0.0157(6) Uani 1 1 d . . . . .
C48 C 0.7567(2) 0.4266(2) 0.94354(19) 0.0203(7) Uani 1 1 d . . . . .
H48 H 0.696284 0.450452 0.916621 0.024 Uiso 1 1 calc R U . . .
C49 C 0.7825(3) 0.4627(3) 1.0044(2) 0.0248(7) Uani 1 1 d . . . . .
C50 C 0.8692(3) 0.4306(3) 1.0457(2) 0.0242(7) Uani 1 1 d . . . . .
H50 H 0.886425 0.455216 1.087226 0.029 Uiso 1 1 calc R U . . .
C51 C 0.9308(2) 0.3607(2) 1.02432(19) 0.0207(7) Uani 1 1 d . . . . .
C52 C 0.9047(2) 0.3250(2) 0.96344(18) 0.0175(6) Uani 1 1 d . . . . .
H52 H 0.948163 0.277387 0.950375 0.021 Uiso 1 1 calc R U . . .
C53 C 0.7146(3) 0.5405(3) 1.0229(3) 0.0401(10) Uani 1 1 d . . . . .
C54 C 1.0241(3) 0.3217(3) 1.0691(2) 0.0280(8) Uani 1 1 d . . . . .
C55 C 0.6750(2) 0.3282(2) 0.83231(17) 0.0146(6) Uani 1 1 d . . . . .
C56 C 0.6226(2) 0.4213(2) 0.79517(19) 0.0203(7) Uani 1 1 d . . . . .
H56 H 0.655719 0.477962 0.773397 0.024 Uiso 1 1 calc R U . . .
C57 C 0.5237(2) 0.4344(2) 0.7888(2) 0.0241(7) Uani 1 1 d . . . . .
C58 C 0.4726(2) 0.3544(3) 0.8195(2) 0.0236(7) Uani 1 1 d . . . . .
H58 H 0.405091 0.363096 0.815946 0.028 Uiso 1 1 calc R U . . .
C59 C 0.5225(2) 0.2610(2) 0.85561(18) 0.0188(6) Uani 1 1 d . . . . .
C60 C 0.6212(2) 0.2483(2) 0.86150(17) 0.0157(6) Uani 1 1 d . . . . .
H60 H 0.653263 0.183030 0.886226 0.019 Uiso 1 1 calc R U . . .
C61 C 0.4723(3) 0.5365(3) 0.7486(3) 0.0375(10) Uani 1 1 d . . . . .
C62 C 0.4662(3) 0.1746(3) 0.8890(2) 0.0262(7) Uani 1 1 d . . . . .
C1S C 0.4804(3) 1.3363(3) 0.5558(3) 0.0442(10) Uani 1 1 d . . . . .
H1S H 0.446478 1.389354 0.508385 0.053 Uiso 1 1 calc R U . . .
Cl1S Cl 0.55139(17) 1.25154(13) 0.52082(9) 0.1002(7) Uani 1 1 d . . . . .
Cl2S Cl 0.54853(12) 1.39183(14) 0.60668(10) 0.0807(5) Uani 1 1 d . . . . .
Cl3S Cl 0.39602(10) 1.27362(11) 0.62019(8) 0.0678(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.029(2) . ?
Pt1 P 2.2370(7) . ?
Pt1 Cl 2.3222(7) . ?
Pt1 Cl 2.4047(7) 2_676 ?
Fe C1 2.012(3) . ?
Fe C6 2.015(3) . ?
Fe C2 2.028(3) . ?
Fe C5 2.030(3) . ?
Fe C7 2.033(3) . ?
Fe C10 2.046(3) . ?
Fe C8 2.046(3) . ?
Fe C9 2.047(3) . ?
Fe C3 2.052(3) . ?
Fe C4 2.054(3) . ?
P C1 1.791(3) . ?
P C11 1.815(3) . ?
P C17 1.816(3) . ?
N1 C23 1.341(4) . ?
N1 C6 1.429(4) . ?
N2 C23 1.344(4) . ?
N2 C24 1.485(4) . ?
N2 H2N 0.8996 . ?
N3 C23 1.348(4) . ?
N3 C27 1.482(4) . ?
N3 H3N 0.8646 . ?
C1 C5 1.435(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.421(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.422(5) . ?
C6 C7 1.433(4) . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.388(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.519(5) . ?
C24 C26 1.524(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(5) . ?
C27 C28 1.517(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B C39 1.642(4) . ?
B C47 1.646(4) . ?
B C55 1.648(5) . ?
B C31 1.653(4) . ?
F1 C37 1.329(4) . ?
F2 C37 1.322(5) . ?
F3 C37 1.344(4) . ?
F4 C38 1.330(5) . ?
F5 C38 1.322(4) . ?
F6 C38 1.327(4) . ?
F7 C45 1.339(4) . ?
F8 C45 1.337(4) . ?
F9 C45 1.332(4) . ?
F10 C46 1.328(4) . ?
F11 C46 1.327(4) . ?
F12 C46 1.330(4) . ?
F13 C53 1.352(5) . ?
F14 C53 1.324(5) . ?
F15 C53 1.311(5) . ?
F16 C54 1.337(4) . ?
F17 C54 1.346(4) . ?
F18 C54 1.332(4) . ?
F19 C61 1.308(5) . ?
F20 C61 1.319(5) . ?
F21 C61 1.270(5) . ?
F22 C62 1.342(4) . ?
F23 C62 1.335(4) . ?
F24 C62 1.340(4) . ?
C31 C32 1.397(5) . ?
C31 C36 1.403(4) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 C37 1.489(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 C38 1.498(5) . ?
C36 H36 0.9500 . ?
C39 C44 1.397(4) . ?
C39 C40 1.399(4) . ?
C40 C41 1.400(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 C45 1.503(4) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 C46 1.494(4) . ?
C44 H44 0.9500 . ?
C47 C52 1.401(4) . ?
C47 C48 1.405(4) . ?
C48 C49 1.394(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(5) . ?
C49 C53 1.504(5) . ?
C50 C51 1.396(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(4) . ?
C51 C54 1.492(5) . ?
C52 H52 0.9500 . ?
C55 C56 1.398(4) . ?
C55 C60 1.399(4) . ?
C56 C57 1.392(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(5) . ?
C57 C61 1.497(5) . ?
C58 C59 1.384(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(4) . ?
C59 C62 1.499(5) . ?
C60 H60 0.9500 . ?
C1S Cl2S 1.733(5) . ?
C1S Cl1S 1.751(5) . ?
C1S Cl3S 1.753(5) . ?
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
N1 Pt1 P 93.73(7) . . ?
N1 Pt1 Cl 172.26(7) . . ?
P Pt1 Cl 93.07(3) . . ?
N1 Pt1 Cl 89.12(7) . 2_676 ?
P Pt1 Cl 174.15(3) . 2_676 ?
Cl Pt1 Cl 83.78(3) . 2_676 ?
Pt1 Cl Pt1 96.22(3) . 2_676 ?
C1 Fe C6 107.70(12) . . ?
C1 Fe C2 41.66(12) . . ?
C6 Fe C2 127.96(13) . . ?
C1 Fe C5 41.59(12) . . ?
C6 Fe C5 118.38(13) . . ?
C2 Fe C5 69.88(13) . . ?
C1 Fe C7 118.16(13) . . ?
C6 Fe C7 41.47(12) . . ?
C2 Fe C7 106.91(13) . . ?
C5 Fe C7 153.04(13) . . ?
C1 Fe C10 127.82(13) . . ?
C6 Fe C10 40.97(13) . . ?
C2 Fe C10 166.66(13) . . ?
C5 Fe C10 107.33(14) . . ?
C7 Fe C10 69.33(14) . . ?
C1 Fe C8 152.12(14) . . ?
C6 Fe C8 68.82(13) . . ?
C2 Fe C8 117.37(14) . . ?
C5 Fe C8 164.96(15) . . ?
C7 Fe C8 40.69(14) . . ?
C10 Fe C8 68.70(14) . . ?
C1 Fe C9 166.12(14) . . ?
C6 Fe C9 68.70(13) . . ?
C2 Fe C9 151.01(14) . . ?
C5 Fe C9 127.22(15) . . ?
C7 Fe C9 68.67(15) . . ?
C10 Fe C9 40.85(14) . . ?
C8 Fe C9 40.51(16) . . ?
C1 Fe C3 69.11(13) . . ?
C6 Fe C3 166.00(13) . . ?
C2 Fe C3 40.77(13) . . ?
C5 Fe C3 68.92(13) . . ?
C7 Fe C3 126.96(13) . . ?
C10 Fe C3 151.55(13) . . ?
C8 Fe C3 107.24(14) . . ?
C9 Fe C3 117.66(14) . . ?
C1 Fe C4 69.14(13) . . ?
C6 Fe C4 152.65(13) . . ?
C2 Fe C4 68.72(13) . . ?
C5 Fe C4 41.03(13) . . ?
C7 Fe C4 164.53(14) . . ?
C10 Fe C4 118.29(14) . . ?
C8 Fe C4 126.90(14) . . ?
C9 Fe C4 107.52(15) . . ?
C3 Fe C4 40.30(13) . . ?
C1 P C11 106.33(14) . . ?
C1 P C17 106.32(14) . . ?
C11 P C17 103.53(14) . . ?
C1 P Pt1 108.64(10) . . ?
C11 P Pt1 112.20(10) . . ?
C17 P Pt1 118.99(11) . . ?
C23 N1 C6 116.2(2) . . ?
C23 N1 Pt1 122.4(2) . . ?
C6 N1 Pt1 119.64(19) . . ?
C23 N2 C24 127.7(3) . . ?
C23 N2 H2N 107.6 . . ?
C24 N2 H2N 119.0 . . ?
C23 N3 C27 126.8(3) . . ?
C23 N3 H3N 108.9 . . ?
C27 N3 H3N 113.7 . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 P 124.1(2) . . ?
C2 C1 P 127.1(2) . . ?
C5 C1 Fe 69.88(17) . . ?
C2 C1 Fe 69.77(16) . . ?
P C1 Fe 118.36(15) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 Fe 70.52(17) . . ?
C1 C2 Fe 68.57(16) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 Fe 69.93(19) . . ?
C2 C3 Fe 68.72(17) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 127.3 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe 69.77(18) . . ?
C5 C4 Fe 68.59(18) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 127.5 . . ?
C4 C5 C1 107.2(3) . . ?
C4 C5 Fe 70.39(18) . . ?
C1 C5 Fe 68.53(17) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 N1 125.4(3) . . ?
C10 C6 C7 108.7(3) . . ?
N1 C6 C7 125.7(3) . . ?
C10 C6 Fe 70.66(18) . . ?
N1 C6 Fe 128.7(2) . . ?
C7 C6 Fe 69.92(17) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 Fe 70.2(2) . . ?
C6 C7 Fe 68.61(18) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe 69.8(2) . . ?
C7 C8 Fe 69.16(18) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.9 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe 69.71(19) . . ?
C10 C9 Fe 69.53(18) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.6 . . ?
C6 C10 C9 107.1(3) . . ?
C6 C10 Fe 68.37(17) . . ?
C9 C10 Fe 69.62(18) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
Fe C10 H10 127.1 . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 P 121.7(2) . . ?
C12 C11 P 118.7(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 119.3(3) . . ?
C22 C17 P 122.2(2) . . ?
C18 C17 P 118.5(2) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N1 C23 N2 119.1(3) . . ?
N1 C23 N3 119.6(3) . . ?
N2 C23 N3 121.2(3) . . ?
N2 C24 C25 112.6(3) . . ?
N2 C24 C26 106.7(3) . . ?
C25 C24 C26 111.3(3) . . ?
N2 C24 H24 108.7 . . ?
C25 C24 H24 108.7 . . ?
C26 C24 H24 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C29 110.5(3) . . ?
N3 C27 C28 106.0(3) . . ?
C29 C27 C28 112.3(3) . . ?
N3 C27 H27 109.3 . . ?
C29 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 B C47 111.0(2) . . ?
C39 B C55 108.8(2) . . ?
C47 B C55 109.3(2) . . ?
C39 B C31 109.2(2) . . ?
C47 B C31 108.8(2) . . ?
C55 B C31 109.8(2) . . ?
C32 C31 C36 115.8(3) . . ?
C32 C31 B 122.8(3) . . ?
C36 C31 B 121.3(3) . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C37 119.3(3) . . ?
C32 C33 C37 119.7(3) . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 C38 119.5(3) . . ?
C36 C35 C38 119.6(3) . . ?
C35 C36 C31 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
F2 C37 F1 107.4(3) . . ?
F2 C37 F3 105.2(3) . . ?
F1 C37 F3 105.0(3) . . ?
F2 C37 C33 112.8(3) . . ?
F1 C37 C33 113.4(3) . . ?
F3 C37 C33 112.4(3) . . ?
F5 C38 F6 105.6(3) . . ?
F5 C38 F4 107.5(3) . . ?
F6 C38 F4 104.8(3) . . ?
F5 C38 C35 112.8(3) . . ?
F6 C38 C35 112.3(3) . . ?
F4 C38 C35 113.2(3) . . ?
C44 C39 C40 115.9(3) . . ?
C44 C39 B 122.9(3) . . ?
C40 C39 B 121.1(3) . . ?
C39 C40 C41 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 C45 119.6(3) . . ?
C40 C41 C45 119.4(3) . . ?
C41 C42 C43 117.9(3) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 C46 120.8(3) . . ?
C42 C43 C46 118.4(3) . . ?
C43 C44 C39 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
F9 C45 F8 106.5(3) . . ?
F9 C45 F7 106.9(3) . . ?
F8 C45 F7 105.9(3) . . ?
F9 C45 C41 112.7(3) . . ?
F8 C45 C41 112.7(3) . . ?
F7 C45 C41 111.6(3) . . ?
F11 C46 F10 105.3(3) . . ?
F11 C46 F12 106.1(3) . . ?
F10 C46 F12 105.8(3) . . ?
F11 C46 C43 113.0(3) . . ?
F10 C46 C43 112.5(3) . . ?
F12 C46 C43 113.5(3) . . ?
C52 C47 C48 115.1(3) . . ?
C52 C47 B 121.4(3) . . ?
C48 C47 B 123.3(3) . . ?
C49 C48 C47 122.3(3) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C48 121.4(3) . . ?
C50 C49 C53 120.0(3) . . ?
C48 C49 C53 118.5(3) . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 H50 121.2 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C54 119.9(3) . . ?
C50 C51 C54 119.4(3) . . ?
C51 C52 C47 122.8(3) . . ?
C51 C52 H52 118.6 . . ?
C47 C52 H52 118.6 . . ?
F15 C53 F14 109.3(4) . . ?
F15 C53 F13 104.8(4) . . ?
F14 C53 F13 103.8(4) . . ?
F15 C53 C49 113.8(3) . . ?
F14 C53 C49 112.7(3) . . ?
F13 C53 C49 111.7(3) . . ?
F18 C54 F16 106.5(3) . . ?
F18 C54 F17 105.3(3) . . ?
F16 C54 F17 106.0(3) . . ?
F18 C54 C51 113.1(3) . . ?
F16 C54 C51 113.6(3) . . ?
F17 C54 C51 111.7(3) . . ?
C56 C55 C60 115.3(3) . . ?
C56 C55 B 121.0(3) . . ?
C60 C55 B 123.6(3) . . ?
C57 C56 C55 122.6(3) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 C61 119.6(3) . . ?
C56 C57 C61 119.7(3) . . ?
C57 C58 C59 118.0(3) . . ?
C57 C58 H58 121.0 . . ?
C59 C58 H58 121.0 . . ?
C58 C59 C60 121.1(3) . . ?
C58 C59 C62 117.5(3) . . ?
C60 C59 C62 121.4(3) . . ?
C59 C60 C55 122.3(3) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
F21 C61 F19 106.3(4) . . ?
F21 C61 F20 108.4(4) . . ?
F19 C61 F20 101.9(4) . . ?
F21 C61 C57 114.0(4) . . ?
F19 C61 C57 112.9(3) . . ?
F20 C61 C57 112.4(3) . . ?
F23 C62 F24 106.1(3) . . ?
F23 C62 F22 106.7(3) . . ?
F24 C62 F22 105.6(3) . . ?
F23 C62 C59 112.0(3) . . ?
F24 C62 C59 113.3(3) . . ?
F22 C62 C59 112.6(3) . . ?
Cl2S C1S Cl1S 111.1(3) . . ?
Cl2S C1S Cl3S 109.8(2) . . ?
Cl1S C1S Cl3S 109.3(3) . . ?
Cl2S C1S H1S 108.8 . . ?
Cl1S C1S H1S 108.8 . . ?
Cl3S C1S H1S 108.8 . . ?

_refine_diff_density_max         3.087
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.093

# start Validation Reply Form
_vrf_PLAT971_ob351a              
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Pt1             2.91 eA-3  
RESPONSE: The highest peak on difference Fourier map is positioned in a 
close vicinity of the Pt atom and has no chemical meaning. This electron 
density decreases with decreasing resolution of the diffraction pattern 
as the high angle diffractions are more affected by the real structure of 
the rapidly decaying crystal. Unfortunately, the features of the real 
structure, which could not be accounted for by the structure model, are 
manifested most strongly near the heaviest atom in the structure.
;
# 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_mo_ob220a
_database_code_depnum_ccdc_archive 'CCDC 2105425'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H35 Fe N3 P, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C30 H37 Cl2 F6 Fe N3 P Sb'
_chemical_formula_weight         833.09

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

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

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

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

_cell_length_a                   9.5123(5)
_cell_length_b                   9.6515(6)
_cell_length_c                   20.8133(11)
_cell_angle_alpha                95.262(2)
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                114.946(2)
_cell_volume                     1691.29(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             836

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            48922
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7771
_reflns_number_gt                7285
_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 vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_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)+(0.0480P)²+4.2033P] 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         7771
_refine_ls_number_parameters     426
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.058
_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
P P 0.41737(7) 0.45406(7) 0.83035(3) 0.01583(13) Uani 1 1 d . . . . .
Fe Fe 0.03726(4) 0.36703(4) 0.84045(2) 0.01516(9) Uani 1 1 d . . . . .
N1 N 0.1072(3) 0.3056(3) 0.70330(11) 0.0237(5) Uani 1 1 d . . . . .
H1N H 0.2112 0.3533 0.7208 0.028 Uiso 1 1 d R U . . .
N2 N 0.1805(3) 0.3301(3) 0.60209(11) 0.0258(5) Uani 1 1 d . . . . .
H2N H 0.1548 0.3105 0.5574 0.031 Uiso 1 1 d R U . . .
N3 N -0.0837(3) 0.2111(4) 0.60856(12) 0.0395(7) Uani 1 1 d . . . . .
H3N H -0.1479 0.1721 0.6315 0.047 Uiso 1 1 d R U . . .
C1 C 0.2772(3) 0.4745(3) 0.87664(12) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.1972(3) 0.3792(3) 0.92103(12) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.2145 0.2957 0.9350 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0871(4) 0.4302(4) 0.94087(13) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.0182 0.3866 0.9701 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0986(4) 0.5581(3) 0.90914(15) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.0393 0.6154 0.9139 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2144(3) 0.5855(3) 0.86899(14) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.2447 0.6632 0.8420 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0077(3) 0.2764(3) 0.74357(12) 0.0197(5) Uani 1 1 d . . . . .
C7 C -0.0585(3) 0.1534(3) 0.78071(13) 0.0216(5) Uani 1 1 d . . . . .
H7 H -0.0224 0.0755 0.7828 0.026 Uiso 1 1 calc R U . . .
C8 C -0.1734(3) 0.1688(3) 0.81414(14) 0.0263(6) Uani 1 1 d . . . . .
H8 H -0.2269 0.1032 0.8430 0.032 Uiso 1 1 calc R U . . .
C9 C -0.1943(3) 0.2987(4) 0.79704(14) 0.0282(6) Uani 1 1 d . . . . .
H9 H -0.2649 0.3343 0.8122 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0918(3) 0.3669(4) 0.75334(14) 0.0254(6) Uani 1 1 d . . . . .
H10 H -0.0813 0.4556 0.7343 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6020(3) 0.6257(3) 0.86667(13) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.7260(3) 0.6632(3) 0.83258(15) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.7136 0.5981 0.7930 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8678(4) 0.7954(4) 0.85616(18) 0.0338(7) Uani 1 1 d . . . . .
H13 H 0.9529 0.8187 0.8334 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8848(4) 0.8928(4) 0.91282(18) 0.0364(8) Uani 1 1 d . . . . .
H14 H 0.9807 0.9842 0.9284 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7622(4) 0.8573(4) 0.94675(16) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.7744 0.9243 0.9857 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6211(3) 0.7237(3) 0.92416(14) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.5377 0.6992 0.9479 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4455(3) 0.2978(3) 0.86516(12) 0.0172(5) Uani 1 1 d . . . . .
C18 C 0.5626(3) 0.3215(3) 0.91896(13) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.6340 0.4239 0.9401 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5756(4) 0.1957(4) 0.94197(14) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.6571 0.2127 0.9781 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4700(4) 0.0455(4) 0.91239(16) 0.0315(6) Uani 1 1 d . . . . .
H20 H 0.4785 -0.0402 0.9284 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3524(4) 0.0214(4) 0.85944(18) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.2782 -0.0812 0.8397 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3420(4) 0.1466(3) 0.83492(16) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.2639 0.1290 0.7973 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0679(3) 0.2816(3) 0.63716(13) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.3515(3) 0.4155(4) 0.62929(14) 0.0284(6) Uani 1 1 d . . . . .
H24 H 0.3677 0.4890 0.6698 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4276(5) 0.5089(7) 0.5783(2) 0.0730(18) Uani 1 1 d . . . . .
H25A H 0.4141 0.4383 0.5385 0.110 Uiso 1 1 calc R U . . .
H25B H 0.5406 0.5727 0.5960 0.110 Uiso 1 1 calc R U . . .
H25C H 0.3772 0.5761 0.5674 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4223(4) 0.3063(5) 0.6477(2) 0.0452(9) Uani 1 1 d . . . . .
H26A H 0.3664 0.2450 0.6790 0.068 Uiso 1 1 calc R U . . .
H26B H 0.5345 0.3667 0.6678 0.068 Uiso 1 1 calc R U . . .
H26C H 0.4116 0.2366 0.6080 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1493(4) 0.1891(4) 0.53807(14) 0.0430(9) Uani 1 1 d D . . . .
H27A H -0.0627 0.2552 0.5164 0.052 Uiso 0.592(10) 1 d R U P A 1
H27B H -0.0657 0.1785 0.5168 0.052 Uiso 0.408(10) 1 d R U P A 2
C28A C -0.2141(12) 0.0220(6) 0.5065(4) 0.056(2) Uani 0.592(10) 1 d D U P A 1
H28A H -0.1299 -0.0116 0.5124 0.084 Uiso 0.592(10) 1 calc R U P A 1
H28B H -0.2543 0.0111 0.4594 0.084 Uiso 0.592(10) 1 calc R U P A 1
H28C H -0.3003 -0.0422 0.5272 0.084 Uiso 0.592(10) 1 calc R U P A 1
C29A C -0.2781(8) 0.2454(9) 0.5299(3) 0.053(2) Uani 0.592(10) 1 d D U P A 1
H29A H -0.3681 0.1773 0.5478 0.079 Uiso 0.592(10) 1 calc R U P A 1
H29B H -0.3131 0.2432 0.4831 0.079 Uiso 0.592(10) 1 calc R U P A 1
H29C H -0.2357 0.3516 0.5537 0.079 Uiso 0.592(10) 1 calc R U P A 1
C28B C -0.2918(10) 0.0306(8) 0.5196(5) 0.050(3) Uani 0.408(10) 1 d D U P A 2
H28D H -0.2654 -0.0462 0.5390 0.076 Uiso 0.408(10) 1 calc R U P A 2
H28E H -0.3204 0.0008 0.4716 0.076 Uiso 0.408(10) 1 calc R U P A 2
H28F H -0.3813 0.0353 0.5364 0.076 Uiso 0.408(10) 1 calc R U P A 2
C29B C -0.1495(15) 0.3331(9) 0.5155(5) 0.060(3) Uani 0.408(10) 1 d D U P A 2
H29D H -0.2351 0.3510 0.5300 0.090 Uiso 0.408(10) 1 calc R U P A 2
H29E H -0.1656 0.3198 0.4674 0.090 Uiso 0.408(10) 1 calc R U P A 2
H29F H -0.0479 0.4223 0.5346 0.090 Uiso 0.408(10) 1 calc R U P A 2
Sb Sb 0.03919(2) 0.23145(2) 0.35678(2) 0.02593(7) Uani 1 1 d . . . . .
F1 F -0.0628(3) 0.1771(5) 0.26873(12) 0.0923(13) Uani 1 1 d . . . . .
F2 F -0.1132(4) 0.0506(5) 0.3719(2) 0.1245(19) Uani 1 1 d . . . . .
F3 F -0.0873(4) 0.3249(5) 0.3732(2) 0.1170(18) Uani 1 1 d . . . . .
F4 F 0.1905(4) 0.4115(4) 0.3399(2) 0.1197(19) Uani 1 1 d . . . . .
F5 F 0.1665(4) 0.1357(5) 0.34074(18) 0.1034(14) Uani 1 1 d . . . . .
F6 F 0.1377(3) 0.2841(4) 0.44546(11) 0.0627(8) Uani 1 1 d . . . . .
C1S C 0.5478(6) 0.0596(6) 0.2874(3) 0.0597(12) Uani 1 1 d . . . . .
H1S1 H 0.5064 -0.0389 0.2565 0.072 Uiso 0.750(3) 1 d R U P B .
H1S2 H 0.6636 0.0965 0.3020 0.072 Uiso 0.750(3) 1 d R U P . .
H1S3 H 0.5558 -0.0096 0.2514 0.072 Uiso 0.250(3) 1 d R U P . .
H1S4 H 0.6565 0.1184 0.3137 0.072 Uiso 0.250(3) 1 d R U P . .
Cl1S Cl 0.51260(16) 0.19907(12) 0.24706(6) 0.0573(3) Uani 1 1 d . . . . .
Cl2S Cl 0.45677(17) 0.0293(2) 0.35533(7) 0.0540(4) Uani 0.750(3) 1 d . . P B 1
Cl3S Cl 0.4682(5) -0.0397(6) 0.3273(2) 0.0540(4) Uani 0.250(3) 1 d . . P B 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
P C1 1.814(3) . ?
P C11 1.829(3) . ?
P C17 1.832(3) . ?
Fe C5 2.032(3) . ?
Fe C6 2.033(3) . ?
Fe C4 2.040(3) . ?
Fe C10 2.042(3) . ?
Fe C3 2.052(3) . ?
Fe C9 2.052(3) . ?
Fe C1 2.057(3) . ?
Fe C2 2.060(3) . ?
Fe C8 2.060(3) . ?
Fe C7 2.063(3) . ?
N1 C23 1.347(3) . ?
N1 C6 1.420(3) . ?
N1 H1N 0.8986 . ?
N2 C23 1.326(4) . ?
N2 C24 1.473(4) . ?
N2 H2N 0.9082 . ?
N3 C23 1.325(4) . ?
N3 C27 1.471(4) . ?
N3 H3N 0.8135 . ?
C1 C2 1.429(4) . ?
C1 C5 1.440(4) . ?
C2 C3 1.424(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.425(4) . ?
C6 C10 1.430(4) . ?
C7 C8 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C22 1.394(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.518(5) . ?
C24 C26 1.521(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.506(3) . ?
C27 C29B 1.508(3) . ?
C27 C28B 1.524(3) . ?
C27 C29A 1.531(3) . ?
C27 H27A 1.0005 . ?
C27 H27B 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
Sb F2 1.827(3) . ?
Sb F3 1.831(3) . ?
Sb F4 1.833(3) . ?
Sb F5 1.852(3) . ?
Sb F1 1.863(2) . ?
Sb F6 1.867(2) . ?
C1S Cl3S 1.374(6) . ?
C1S Cl2S 1.743(5) . ?
C1S Cl1S 1.771(5) . ?
C1S H1S1 0.9876 . ?
C1S H1S2 0.9943 . ?
C1S H1S3 0.9900 . ?
C1S H1S4 0.9900 . ?
Cl3S H1S1 1.5660 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P C11 103.18(12) . . ?
C1 P C17 100.55(11) . . ?
C11 P C17 103.13(12) . . ?
C5 Fe C6 116.02(11) . . ?
C5 Fe C4 41.00(12) . . ?
C6 Fe C4 147.34(12) . . ?
C5 Fe C10 106.48(12) . . ?
C6 Fe C10 41.09(11) . . ?
C4 Fe C10 113.43(12) . . ?
C5 Fe C3 68.89(12) . . ?
C6 Fe C3 171.56(12) . . ?
C4 Fe C3 40.73(13) . . ?
C10 Fe C3 146.06(12) . . ?
C5 Fe C9 128.66(12) . . ?
C6 Fe C9 68.32(11) . . ?
C4 Fe C9 106.17(12) . . ?
C10 Fe C9 40.68(12) . . ?
C3 Fe C9 114.67(12) . . ?
C5 Fe C1 41.21(10) . . ?
C6 Fe C1 110.04(10) . . ?
C4 Fe C1 68.89(11) . . ?
C10 Fe C1 130.91(11) . . ?
C3 Fe C1 68.64(11) . . ?
C9 Fe C1 168.83(12) . . ?
C5 Fe C2 68.72(11) . . ?
C6 Fe C2 133.23(11) . . ?
C4 Fe C2 68.34(11) . . ?
C10 Fe C2 171.03(11) . . ?
C3 Fe C2 40.52(11) . . ?
C9 Fe C2 148.20(12) . . ?
C1 Fe C2 40.62(10) . . ?
C5 Fe C8 167.58(12) . . ?
C6 Fe C8 68.19(11) . . ?
C4 Fe C8 129.33(12) . . ?
C10 Fe C8 68.45(12) . . ?
C3 Fe C8 108.56(12) . . ?
C9 Fe C8 40.32(13) . . ?
C1 Fe C8 150.36(11) . . ?
C2 Fe C8 117.80(12) . . ?
C5 Fe C7 149.79(11) . . ?
C6 Fe C7 40.70(11) . . ?
C4 Fe C7 169.07(12) . . ?
C10 Fe C7 68.85(12) . . ?
C3 Fe C7 131.91(12) . . ?
C9 Fe C7 68.13(12) . . ?
C1 Fe C7 118.38(10) . . ?
C2 Fe C7 111.19(11) . . ?
C8 Fe C7 40.46(11) . . ?
C23 N1 C6 122.1(2) . . ?
C23 N1 H1N 116.2 . . ?
C6 N1 H1N 121.2 . . ?
C23 N2 C24 125.5(2) . . ?
C23 N2 H2N 120.0 . . ?
C24 N2 H2N 114.5 . . ?
C23 N3 C27 126.5(3) . . ?
C23 N3 H3N 117.8 . . ?
C27 N3 H3N 115.6 . . ?
C2 C1 C5 107.2(2) . . ?
C2 C1 P 128.34(19) . . ?
C5 C1 P 124.1(2) . . ?
C2 C1 Fe 69.77(15) . . ?
C5 C1 Fe 68.47(15) . . ?
P C1 Fe 122.25(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Fe 69.45(15) . . ?
C1 C2 Fe 69.60(14) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.8 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Fe 70.03(15) . . ?
C4 C3 Fe 69.18(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.3 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Fe 70.09(16) . . ?
C5 C4 Fe 69.22(15) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe 69.78(16) . . ?
C1 C5 Fe 70.32(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.5 . . ?
N1 C6 C7 126.1(3) . . ?
N1 C6 C10 125.2(3) . . ?
C7 C6 C10 108.8(2) . . ?
N1 C6 Fe 125.40(18) . . ?
C7 C6 Fe 70.79(15) . . ?
C10 C6 Fe 69.80(15) . . ?
C6 C7 C8 107.2(2) . . ?
C6 C7 Fe 68.52(15) . . ?
C8 C7 Fe 69.64(16) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe C7 H7 127.0 . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 Fe 69.55(17) . . ?
C7 C8 Fe 69.90(15) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe 70.13(16) . . ?
C10 C9 Fe 69.29(16) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.0(3) . . ?
C9 C10 Fe 70.03(16) . . ?
C6 C10 Fe 69.12(15) . . ?
C9 C10 H10 126.5 . . ?
C6 C10 H10 126.5 . . ?
Fe C10 H10 125.9 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P 123.4(2) . . ?
C12 C11 P 117.4(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.0(2) . . ?
C18 C17 P 124.2(2) . . ?
C22 C17 P 116.8(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N3 C23 N2 121.4(3) . . ?
N3 C23 N1 118.9(2) . . ?
N2 C23 N1 119.8(2) . . ?
N2 C24 C25 107.3(3) . . ?
N2 C24 C26 111.4(3) . . ?
C25 C24 C26 112.3(4) . . ?
N2 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28A 111.1(4) . . ?
N3 C27 C29B 113.9(5) . . ?
N3 C27 C28B 107.8(5) . . ?
C29B C27 C28B 123.2(7) . . ?
N3 C27 C29A 109.1(3) . . ?
C28A C27 C29A 110.8(5) . . ?
N3 C27 H27A 108.2 . . ?
C28A C27 H27A 109.6 . . ?
C29A C27 H27A 107.9 . . ?
N3 C27 H27B 102.7 . . ?
C29B C27 H27B 101.4 . . ?
C28B C27 H27B 105.3 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
F2 Sb F3 88.4(2) . . ?
F2 Sb F4 178.9(2) . . ?
F3 Sb F4 91.7(2) . . ?
F2 Sb F5 91.1(2) . . ?
F3 Sb F5 179.5(2) . . ?
F4 Sb F5 88.7(2) . . ?
F2 Sb F1 88.22(19) . . ?
F3 Sb F1 88.69(17) . . ?
F4 Sb F1 90.65(18) . . ?
F5 Sb F1 91.56(16) . . ?
F2 Sb F6 90.88(17) . . ?
F3 Sb F6 90.70(15) . . ?
F4 Sb F6 90.25(16) . . ?
F5 Sb F6 89.04(14) . . ?
F1 Sb F6 178.93(12) . . ?
Cl3S C1S Cl1S 133.1(4) . . ?
Cl2S C1S Cl1S 110.4(3) . . ?
Cl3S C1S H1S1 81.3 . . ?
Cl2S C1S H1S1 109.7 . . ?
Cl1S C1S H1S1 109.6 . . ?
Cl3S C1S H1S2 109.7 . . ?
Cl2S C1S H1S2 109.6 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl3S C1S H1S3 103.8 . . ?
Cl2S C1S H1S3 134.2 . . ?
Cl1S C1S H1S3 103.8 . . ?
H1S1 C1S H1S3 27.4 . . ?
H1S2 C1S H1S3 85.8 . . ?
Cl3S C1S H1S4 104.1 . . ?
Cl2S C1S H1S4 95.0 . . ?
Cl1S C1S H1S4 104.1 . . ?
H1S1 C1S H1S4 126.8 . . ?
H1S2 C1S H1S4 19.7 . . ?
H1S3 C1S H1S4 105.4 . . ?
C1S Cl3S H1S1 38.6 . . ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.105


####################################################################### 
# 
# 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_ob446_sq
_database_code_depnum_ccdc_archive 'CCDC 2105423'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H39 Fe2 N8 P2 Pd2, F6 Sb, C6 H5 F, C5 H12 O'
_chemical_formula_sum            'C47 H55 F7 Fe N4 O P Pd Sb'
_chemical_formula_weight         1139.92

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

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

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

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

_cell_length_a                   19.1783(7)
_cell_length_b                   23.3714(8)
_cell_length_c                   21.2267(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.2200(10)
_cell_angle_gamma                90
_cell_volume                     9507.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.04

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.340
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            123433
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21853
_reflns_number_gt                15776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+8.6600P] 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         21853
_refine_ls_number_parameters     934
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27342(2) 0.57135(2) 0.45769(2) 0.02047(8) Uani 1 1 d . . . . .
Fe1 Fe 0.07950(3) 0.56690(3) 0.42262(3) 0.02533(14) Uani 1 1 d . . . . .
P1 P 0.20267(5) 0.55948(5) 0.53859(5) 0.0217(2) Uani 1 1 d . . . . .
N11 N 0.22254(17) 0.50913(14) 0.39581(15) 0.0222(7) Uani 1 1 d . . . . .
N12 N 0.32298(18) 0.45892(15) 0.37034(16) 0.0257(7) Uani 1 1 d . . . . .
H12N H 0.341114 0.443405 0.341269 0.031 Uiso 1 1 d R U . . .
N13 N 0.2343(2) 0.46982(16) 0.29513(16) 0.0309(8) Uani 1 1 d . . . . .
H13N H 0.198162 0.497011 0.278713 0.037 Uiso 1 1 d R U . . .
N14 N 0.50201(19) 0.79265(16) 0.59791(16) 0.0281(8) Uani 1 1 d . . . . .
C1 C 0.1198(2) 0.58551(18) 0.51010(19) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.0534(2) 0.5591(2) 0.5147(2) 0.0302(9) Uani 1 1 d . . . . .
H2 H 0.044446 0.524607 0.536579 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0026(2) 0.5928(2) 0.4810(2) 0.0352(11) Uani 1 1 d . . . . .
H3 H -0.045842 0.584548 0.476348 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0365(3) 0.6401(2) 0.4560(2) 0.0380(11) Uani 1 1 d . . . . .
H4 H 0.014754 0.669717 0.431656 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1092(2) 0.63661(19) 0.4730(2) 0.0320(10) Uani 1 1 d . . . . .
H5 H 0.144213 0.663155 0.461963 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1529(2) 0.52249(18) 0.37498(19) 0.0254(9) Uani 1 1 d . . . . .
C7 C 0.0926(2) 0.4880(2) 0.3836(2) 0.0297(9) Uani 1 1 d . . . . .
H7 H 0.091365 0.452544 0.405370 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0352(2) 0.5161(2) 0.3539(2) 0.0362(11) Uani 1 1 d . . . . .
H8 H -0.011517 0.502431 0.351944 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0581(3) 0.5676(2) 0.3277(2) 0.0385(11) Uani 1 1 d . . . . .
H9 H 0.029716 0.594582 0.305265 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1312(2) 0.5725(2) 0.3405(2) 0.0313(10) Uani 1 1 d . . . . .
H10 H 0.160276 0.603223 0.328500 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1860(2) 0.48636(18) 0.56540(19) 0.0245(8) Uani 1 1 d . . . . .
C12 C 0.1643(2) 0.4771(2) 0.6268(2) 0.0320(10) Uani 1 1 d . . . . .
H12 H 0.158596 0.508718 0.654234 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1513(3) 0.4224(2) 0.6479(2) 0.0379(11) Uani 1 1 d . . . . .
H13 H 0.136345 0.416540 0.689511 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1600(3) 0.3759(2) 0.6082(3) 0.0418(12) Uani 1 1 d . . . . .
H14 H 0.151429 0.338224 0.622908 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1810(2) 0.3844(2) 0.5477(2) 0.0331(10) Uani 1 1 d . . . . .
H15 H 0.186805 0.352507 0.520639 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1938(2) 0.43951(18) 0.5260(2) 0.0269(9) Uani 1 1 d . . . . .
H16 H 0.208010 0.445090 0.484047 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2214(2) 0.59787(19) 0.61105(19) 0.0276(9) Uani 1 1 d . . . . .
C18 C 0.2849(2) 0.58877(19) 0.6435(2) 0.0290(9) Uani 1 1 d . . . . .
H18 H 0.316858 0.561694 0.627847 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3021(3) 0.6185(2) 0.6982(2) 0.0398(12) Uani 1 1 d . . . . .
H19 H 0.345582 0.611887 0.720012 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2562(4) 0.6577(3) 0.7207(3) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.268049 0.678525 0.758060 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1935(4) 0.6669(3) 0.6899(3) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.161881 0.693938 0.706177 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1750(3) 0.6370(3) 0.6346(3) 0.0495(14) Uani 1 1 d . . . . .
H22 H 0.131112 0.643576 0.613512 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2585(2) 0.47945(17) 0.35501(19) 0.0246(9) Uani 1 1 d . . . . .
C24 C 0.3520(2) 0.44850(18) 0.43439(18) 0.0245(8) Uani 1 1 d . . . . .
H24 H 0.325183 0.471476 0.464961 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3453(3) 0.3851(2) 0.4505(2) 0.0353(10) Uani 1 1 d . . . . .
H25A H 0.295865 0.374283 0.448905 0.053 Uiso 1 1 calc R U . . .
H25B H 0.365330 0.378159 0.492963 0.053 Uiso 1 1 calc R U . . .
H25C H 0.370266 0.362243 0.419944 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4279(2) 0.4675(2) 0.4381(2) 0.0314(10) Uani 1 1 d . . . . .
H26A H 0.454014 0.446677 0.406590 0.047 Uiso 1 1 calc R U . . .
H26B H 0.448046 0.459433 0.480257 0.047 Uiso 1 1 calc R U . . .
H26C H 0.430517 0.508682 0.429711 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2629(3) 0.4289(2) 0.2504(2) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.314471 0.434625 0.249055 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2480(3) 0.3672(2) 0.2706(3) 0.0434(12) Uani 1 1 d . . . . .
H28A H 0.270366 0.359978 0.312159 0.065 Uiso 1 1 calc R U . . .
H28B H 0.266752 0.340600 0.239795 0.065 Uiso 1 1 calc R U . . .
H28C H 0.197557 0.361536 0.272730 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2300(3) 0.4411(3) 0.1858(2) 0.0545(16) Uani 1 1 d . . . . .
H29A H 0.179457 0.435038 0.186741 0.082 Uiso 1 1 calc R U . . .
H29B H 0.249767 0.415191 0.154894 0.082 Uiso 1 1 calc R U . . .
H29C H 0.239414 0.480775 0.174081 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3277(2) 0.63106(18) 0.50621(19) 0.0240(8) Uani 1 1 d . . . . .
C31 C 0.3987(2) 0.62072(18) 0.5165(2) 0.0280(9) Uani 1 1 d . . . . .
H31 H 0.417155 0.584490 0.505531 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4427(2) 0.66163(18) 0.5420(2) 0.0283(9) Uani 1 1 d . . . . .
H32 H 0.491025 0.653705 0.548510 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4162(2) 0.71450(18) 0.55827(19) 0.0261(9) Uani 1 1 d . . . . .
C34 C 0.3448(2) 0.72530(19) 0.5508(2) 0.0299(9) Uani 1 1 d . . . . .
H34 H 0.326037 0.760743 0.564034 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3015(2) 0.68347(19) 0.5238(2) 0.0268(9) Uani 1 1 d . . . . .
H35 H 0.253067 0.691100 0.517410 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4631(2) 0.75835(18) 0.58169(19) 0.0261(9) Uani 1 1 d . . . . .
Pd2 Pd 0.57632(2) 0.65002(2) 0.13256(2) 0.02001(8) Uani 1 1 d . . . . .
Fe2 Fe 0.77419(3) 0.68840(3) 0.13793(3) 0.02539(14) Uani 1 1 d . . . . .
P2 P 0.65500(6) 0.59009(4) 0.17910(5) 0.0207(2) Uani 1 1 d . . . . .
N21 N 0.63883(18) 0.67147(15) 0.05441(15) 0.0234(7) Uani 1 1 d . . . . .
N22 N 0.5665(2) 0.61769(16) -0.01018(16) 0.0302(8) Uani 1 1 d . . . . .
H22N H 0.562276 0.597913 0.026411 0.036 Uiso 1 1 d R U . A .
N23 N 0.6424(2) 0.68119(15) -0.05643(16) 0.0299(8) Uani 1 1 d . . . . .
H23N H 0.623691 0.668170 -0.089876 0.036 Uiso 1 1 d R U . . .
N24 N 0.33330(19) 0.59248(15) 0.38187(17) 0.0269(8) Uani 1 1 d . . . . .
C51 C 0.7351(2) 0.62789(18) 0.19484(19) 0.0254(9) Uani 1 1 d . . . . .
C52 C 0.8040(2) 0.6117(2) 0.1774(2) 0.0366(11) Uani 1 1 d . . . . .
H52 H 0.816084 0.577751 0.155824 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8508(3) 0.6554(2) 0.1981(3) 0.0440(13) Uani 1 1 d . . . . .
H53 H 0.899707 0.655911 0.192420 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8124(3) 0.6981(2) 0.2285(2) 0.0392(12) Uani 1 1 d . . . . .
H54 H 0.831466 0.731784 0.247292 0.047 Uiso 1 1 calc R U . . .
C55 C 0.7407(3) 0.6827(2) 0.22646(19) 0.0305(10) Uani 1 1 d . . . . .
H55 H 0.703502 0.704315 0.242758 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7035(2) 0.69977(18) 0.06336(18) 0.0256(9) Uani 1 1 d . . . . .
C57 C 0.7692(2) 0.6823(2) 0.0416(2) 0.0332(10) Uani 1 1 d . . . . .
H57 H 0.777631 0.648876 0.017702 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8204(3) 0.7233(2) 0.0617(2) 0.0363(11) Uani 1 1 d . . . . .
H58 H 0.868691 0.722348 0.053250 0.044 Uiso 1 1 calc R U . . .
C59 C 0.7858(3) 0.7662(2) 0.0969(2) 0.0346(11) Uani 1 1 d . . . . .
H59 H 0.807001 0.799021 0.115667 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7143(2) 0.75125(18) 0.09886(19) 0.0282(9) Uani 1 1 d . . . . .
H60 H 0.679564 0.771863 0.120096 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6815(2) 0.52823(18) 0.13351(19) 0.0262(9) Uani 1 1 d . . . . .
C62 C 0.6976(3) 0.4763(2) 0.1621(2) 0.0358(11) Uani 1 1 d . . . . .
H62 H 0.693432 0.471980 0.206254 0.043 Uiso 1 1 calc R U . . .
C63 C 0.7199(3) 0.4308(2) 0.1262(3) 0.0454(13) Uani 1 1 d . . . . .
H63 H 0.730502 0.395220 0.145915 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7266(3) 0.4367(2) 0.0625(3) 0.0481(14) Uani 1 1 d . . . . .
H64 H 0.741762 0.405116 0.038305 0.058 Uiso 1 1 calc R U . . .
C65 C 0.7117(3) 0.4877(2) 0.0335(2) 0.0436(12) Uani 1 1 d . . . . .
H65 H 0.717029 0.491909 -0.010605 0.052 Uiso 1 1 calc R U . . .
C66 C 0.6887(3) 0.5332(2) 0.0688(2) 0.0346(10) Uani 1 1 d . . . . .
H66 H 0.677721 0.568487 0.048570 0.042 Uiso 1 1 calc R U . . .
C67 C 0.6324(2) 0.56097(17) 0.25476(18) 0.0216(8) Uani 1 1 d . . . . .
C68 C 0.6651(2) 0.58018(18) 0.31111(19) 0.0244(8) Uani 1 1 d . . . . .
H68 H 0.702780 0.606464 0.309964 0.029 Uiso 1 1 calc R U . . .
C69 C 0.6423(2) 0.56076(19) 0.36847(19) 0.0294(9) Uani 1 1 d . . . . .
H69 H 0.665067 0.573318 0.406527 0.035 Uiso 1 1 calc R U . . .
C70 C 0.5869(2) 0.5234(2) 0.37082(19) 0.0303(10) Uani 1 1 d . . . . .
H70 H 0.570626 0.511568 0.410468 0.036 Uiso 1 1 calc R U . . .
C71 C 0.5546(2) 0.50299(19) 0.3156(2) 0.0299(9) Uani 1 1 d . . . . .
H71 H 0.517283 0.476427 0.317421 0.036 Uiso 1 1 calc R U . . .
C72 C 0.5773(2) 0.52161(17) 0.25758(19) 0.0251(9) Uani 1 1 d . . . . .
H72 H 0.555419 0.507617 0.219734 0.030 Uiso 1 1 calc R U . . .
C73 C 0.6166(2) 0.65814(18) -0.00365(19) 0.0256(9) Uani 1 1 d . . . . .
C74B C 0.5103(6) 0.6133(5) -0.0614(6) 0.031(2) Uani 0.632(10) 1 d . . P A 1
H74B H 0.531614 0.625983 -0.101356 0.037 Uiso 0.632(10) 1 calc R U P A 1
C75A C 0.4903(6) 0.5517(4) -0.0704(5) 0.053(3) Uani 0.632(10) 1 d . U P A 1
H75A H 0.473657 0.536277 -0.030741 0.080 Uiso 0.632(10) 1 calc R U P A 1
H75B H 0.531012 0.529760 -0.083059 0.080 Uiso 0.632(10) 1 calc R U P A 1
H75C H 0.453129 0.548705 -0.103246 0.080 Uiso 0.632(10) 1 calc R U P A 1
C76A C 0.4477(5) 0.6507(4) -0.0526(4) 0.053(3) Uani 0.632(10) 1 d . U P A 1
H76A H 0.421867 0.636702 -0.016730 0.079 Uiso 0.632(10) 1 calc R U P A 1
H76B H 0.417343 0.649578 -0.090823 0.079 Uiso 0.632(10) 1 calc R U P A 1
H76C H 0.462936 0.690093 -0.044509 0.079 Uiso 0.632(10) 1 calc R U P A 1
C74A C 0.5299(12) 0.5983(10) -0.0698(11) 0.031(2) Uani 0.368(10) 1 d . . P A 2
H74A H 0.529248 0.629648 -0.101906 0.037 Uiso 0.368(10) 1 calc R U P A 2
C75B C 0.5653(9) 0.5465(7) -0.0944(7) 0.051(4) Uani 0.368(10) 1 d . U P A 2
H75D H 0.615281 0.554283 -0.097534 0.076 Uiso 0.368(10) 1 calc R U P A 2
H75E H 0.545135 0.536911 -0.136149 0.076 Uiso 0.368(10) 1 calc R U P A 2
H75F H 0.558804 0.514367 -0.065559 0.076 Uiso 0.368(10) 1 calc R U P A 2
C76B C 0.4558(11) 0.5859(10) -0.0488(10) 0.073(6) Uani 0.368(10) 1 d . U P A 2
H76D H 0.457033 0.554036 -0.018777 0.109 Uiso 0.368(10) 1 calc R U P A 2
H76E H 0.425937 0.575784 -0.085611 0.109 Uiso 0.368(10) 1 calc R U P A 2
H76F H 0.437055 0.620009 -0.028546 0.109 Uiso 0.368(10) 1 calc R U P A 2
C77 C 0.6571(3) 0.7427(2) -0.0640(2) 0.0344(11) Uani 1 1 d . . . . .
H77 H 0.683810 0.756557 -0.025567 0.041 Uiso 1 1 calc R U . . .
C78 C 0.5904(3) 0.7767(2) -0.0713(3) 0.0562(16) Uani 1 1 d . . . . .
H78A H 0.562144 0.761714 -0.107101 0.084 Uiso 1 1 calc R U . . .
H78B H 0.601467 0.816962 -0.078831 0.084 Uiso 1 1 calc R U . . .
H78C H 0.564157 0.773360 -0.032759 0.084 Uiso 1 1 calc R U . . .
C79 C 0.7027(4) 0.7495(3) -0.1207(3) 0.0584(17) Uani 1 1 d . . . . .
H79A H 0.745078 0.726378 -0.114437 0.088 Uiso 1 1 calc R U . . .
H79B H 0.715548 0.789786 -0.125428 0.088 Uiso 1 1 calc R U . . .
H79C H 0.676881 0.736550 -0.158869 0.088 Uiso 1 1 calc R U . . .
C80 C 0.5110(2) 0.63365(17) 0.20087(18) 0.0229(8) Uani 1 1 d . . . . .
C81 C 0.5196(2) 0.65818(18) 0.2604(2) 0.0253(9) Uani 1 1 d . . . . .
H81 H 0.558588 0.682247 0.269614 0.030 Uiso 1 1 calc R U . . .
C82 C 0.4723(2) 0.64799(18) 0.30615(19) 0.0258(9) Uani 1 1 d . . . . .
H82 H 0.478981 0.664350 0.346905 0.031 Uiso 1 1 calc R U . . .
C83 C 0.4147(2) 0.61372(18) 0.29245(19) 0.0253(9) Uani 1 1 d . . . . .
C84 C 0.4035(2) 0.58996(19) 0.2326(2) 0.0278(9) Uani 1 1 d . . . . .
H84 H 0.363916 0.566573 0.223466 0.033 Uiso 1 1 calc R U . . .
C85 C 0.4510(2) 0.6010(2) 0.18697(19) 0.0291(9) Uani 1 1 d . . . . .
H85 H 0.442934 0.586317 0.145597 0.035 Uiso 1 1 calc R U . . .
C86 C 0.3673(2) 0.60239(18) 0.3412(2) 0.0255(9) Uani 1 1 d . . . . .
Sb1 Sb 0.46480(2) 0.33880(2) 0.24987(2) 0.02700(8) Uani 1 1 d . . . . .
F1 F 0.52150(15) 0.39647(11) 0.21900(13) 0.0390(6) Uani 1 1 d . . . . .
F2 F 0.39345(15) 0.36056(13) 0.19043(12) 0.0397(7) Uani 1 1 d . . . . .
F3 F 0.49809(16) 0.28812(12) 0.18977(13) 0.0443(7) Uani 1 1 d . . . . .
F4 F 0.53378(16) 0.31867(15) 0.30900(14) 0.0520(8) Uani 1 1 d . . . . .
F5 F 0.42732(15) 0.39141(13) 0.30645(13) 0.0430(7) Uani 1 1 d . . . . .
F6 F 0.40434(16) 0.28251(12) 0.27941(14) 0.0457(7) Uani 1 1 d . . . . .
Sb2 Sb 0.21195(3) 0.62272(2) 0.12717(2) 0.06248(13) Uani 1 1 d . . . . .
F7 F 0.2695(4) 0.6818(2) 0.1594(3) 0.142(3) Uani 1 1 d . . . . .
F8 F 0.2073(4) 0.6574(2) 0.0491(2) 0.137(2) Uani 1 1 d . . . . .
F9 F 0.2919(3) 0.5825(3) 0.1059(2) 0.121(2) Uani 1 1 d . . . . .
F10 F 0.2231(3) 0.5881(2) 0.2064(2) 0.0979(15) Uani 1 1 d . . . . .
F11 F 0.1355(4) 0.6590(4) 0.1516(4) 0.194(4) Uani 1 1 d . . . . .
F12 F 0.1631(3) 0.5616(3) 0.0941(3) 0.133(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C30 2.003(4) . ?
Pd1 N24 2.073(4) . ?
Pd1 N11 2.166(3) . ?
Pd1 P1 2.2466(10) . ?
Fe1 C5 2.019(5) . ?
Fe1 C1 2.031(4) . ?
Fe1 C4 2.038(5) . ?
Fe1 C9 2.040(5) . ?
Fe1 C8 2.040(5) . ?
Fe1 C7 2.041(5) . ?
Fe1 C10 2.042(4) . ?
Fe1 C2 2.043(4) . ?
Fe1 C6 2.047(4) . ?
Fe1 C3 2.054(5) . ?
P1 C1 1.785(4) . ?
P1 C17 1.805(4) . ?
P1 C11 1.833(4) . ?
N11 C23 1.324(5) . ?
N11 C6 1.425(5) . ?
N12 C23 1.354(5) . ?
N12 C24 1.469(5) . ?
N12 H12N 0.8061 . ?
N13 C23 1.355(5) . ?
N13 C27 1.467(5) . ?
N13 H13N 0.9936 . ?
N14 C36 1.139(5) . ?
N14 Pd2 2.070(4) 4_576 ?
C1 C2 1.421(6) . ?
C1 C5 1.440(6) . ?
C2 C3 1.423(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.427(6) . ?
C6 C10 1.431(6) . ?
C7 C8 1.410(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.390(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.384(7) . ?
C17 C18 1.392(6) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C26 1.521(6) . ?
C24 C25 1.527(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.513(7) . ?
C27 C28 1.535(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.382(6) . ?
C30 C31 1.391(6) . ?
C31 C32 1.373(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(6) . ?
C33 C36 1.439(6) . ?
C34 C35 1.392(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
Pd2 C80 1.989(4) . ?
Pd2 N21 2.144(3) . ?
Pd2 P2 2.2583(11) . ?
Fe2 C55 2.014(4) . ?
Fe2 C60 2.023(4) . ?
Fe2 C51 2.023(4) . ?
Fe2 C59 2.032(4) . ?
Fe2 C54 2.042(4) . ?
Fe2 C58 2.045(4) . ?
Fe2 C57 2.047(4) . ?
Fe2 C52 2.050(5) . ?
Fe2 C53 2.058(5) . ?
Fe2 C56 2.061(4) . ?
P2 C51 1.793(4) . ?
P2 C67 1.812(4) . ?
P2 C61 1.823(4) . ?
N21 C73 1.326(5) . ?
N21 C56 1.412(5) . ?
N22 C73 1.351(5) . ?
N22 C74A 1.49(2) . ?
N22 C74B 1.505(13) . ?
N22 H22N 0.9100 . ?
N23 C73 1.354(5) . ?
N23 C77 1.476(6) . ?
N23 H23N 0.8402 . ?
N24 C86 1.126(5) . ?
C51 C52 1.436(6) . ?
C51 C55 1.449(6) . ?
C52 C53 1.418(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.410(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.417(6) . ?
C56 C60 1.430(6) . ?
C57 C58 1.426(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.428(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.416(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.385(6) . ?
C61 C66 1.390(6) . ?
C62 C63 1.385(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.403(6) . ?
C67 C72 1.404(6) . ?
C68 C69 1.386(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74B C75A 1.501(16) . ?
C74B C76A 1.503(14) . ?
C74B H74B 1.0000 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C74A C75B 1.49(2) . ?
C74A C76B 1.53(3) . ?
C74A H74A 1.0000 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C78 1.508(8) . ?
C77 C79 1.524(7) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.392(6) . ?
C80 C85 1.403(6) . ?
C81 C82 1.375(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(6) . ?
C83 C86 1.429(6) . ?
C84 C85 1.379(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
Sb1 F4 1.849(3) . ?
Sb1 F1 1.866(3) . ?
Sb1 F3 1.871(3) . ?
Sb1 F6 1.878(3) . ?
Sb1 F5 1.881(3) . ?
Sb1 F2 1.895(3) . ?
Sb2 F11 1.788(6) . ?
Sb2 F12 1.833(5) . ?
Sb2 F8 1.844(5) . ?
Sb2 F9 1.869(5) . ?
Sb2 F10 1.871(4) . ?
Sb2 F7 1.881(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Pd1 N24 86.58(15) . . ?
C30 Pd1 N11 173.10(15) . . ?
N24 Pd1 N11 86.52(13) . . ?
C30 Pd1 P1 90.60(12) . . ?
N24 Pd1 P1 172.80(10) . . ?
N11 Pd1 P1 96.28(9) . . ?
C5 Fe1 C1 41.66(17) . . ?
C5 Fe1 C4 41.28(19) . . ?
C1 Fe1 C4 69.35(18) . . ?
C5 Fe1 C9 124.0(2) . . ?
C1 Fe1 C9 162.9(2) . . ?
C4 Fe1 C9 105.5(2) . . ?
C5 Fe1 C8 161.72(19) . . ?
C1 Fe1 C8 155.73(19) . . ?
C4 Fe1 C8 125.0(2) . . ?
C9 Fe1 C8 40.2(2) . . ?
C5 Fe1 C7 155.15(18) . . ?
C1 Fe1 C7 121.09(17) . . ?
C4 Fe1 C7 163.17(19) . . ?
C9 Fe1 C7 68.2(2) . . ?
C8 Fe1 C7 40.42(18) . . ?
C5 Fe1 C10 105.31(19) . . ?
C1 Fe1 C10 125.89(18) . . ?
C4 Fe1 C10 117.3(2) . . ?
C9 Fe1 C10 40.77(19) . . ?
C8 Fe1 C10 68.3(2) . . ?
C7 Fe1 C10 68.89(18) . . ?
C5 Fe1 C2 68.88(19) . . ?
C1 Fe1 C2 40.83(17) . . ?
C4 Fe1 C2 68.0(2) . . ?
C9 Fe1 C2 153.84(19) . . ?
C8 Fe1 C2 121.4(2) . . ?
C7 Fe1 C2 110.25(19) . . ?
C10 Fe1 C2 165.08(18) . . ?
C5 Fe1 C6 119.04(18) . . ?
C1 Fe1 C6 108.41(16) . . ?
C4 Fe1 C6 153.2(2) . . ?
C9 Fe1 C6 68.39(18) . . ?
C8 Fe1 C6 68.12(18) . . ?
C7 Fe1 C6 40.85(17) . . ?
C10 Fe1 C6 40.98(17) . . ?
C2 Fe1 C6 128.72(18) . . ?
C5 Fe1 C3 68.7(2) . . ?
C1 Fe1 C3 69.02(17) . . ?
C4 Fe1 C3 39.9(2) . . ?
C9 Fe1 C3 118.2(2) . . ?
C8 Fe1 C3 108.3(2) . . ?
C7 Fe1 C3 127.85(19) . . ?
C10 Fe1 C3 151.62(19) . . ?
C2 Fe1 C3 40.66(18) . . ?
C6 Fe1 C3 166.13(19) . . ?
C1 P1 C17 105.3(2) . . ?
C1 P1 C11 105.01(19) . . ?
C17 P1 C11 103.3(2) . . ?
C1 P1 Pd1 104.79(14) . . ?
C17 P1 Pd1 118.94(15) . . ?
C11 P1 Pd1 118.05(14) . . ?
C23 N11 C6 114.7(3) . . ?
C23 N11 Pd1 121.0(3) . . ?
C6 N11 Pd1 115.8(3) . . ?
C23 N12 C24 126.2(3) . . ?
C23 N12 H12N 113.1 . . ?
C24 N12 H12N 118.3 . . ?
C23 N13 C27 126.3(4) . . ?
C23 N13 H13N 115.6 . . ?
C27 N13 H13N 117.5 . . ?
C36 N14 Pd2 175.2(4) . 4_576 ?
C2 C1 C5 106.9(4) . . ?
C2 C1 P1 128.1(3) . . ?
C5 C1 P1 124.9(3) . . ?
C2 C1 Fe1 70.1(2) . . ?
C5 C1 Fe1 68.8(2) . . ?
P1 C1 Fe1 122.6(2) . . ?
C1 C2 C3 108.9(4) . . ?
C1 C2 Fe1 69.1(2) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Fe1 C2 H2 126.9 . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 Fe1 69.4(3) . . ?
C2 C3 Fe1 69.3(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 Fe1 70.6(3) . . ?
C5 C4 Fe1 68.7(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe1 70.1(3) . . ?
C1 C5 Fe1 69.6(2) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 125.7 . . ?
N11 C6 C7 126.2(4) . . ?
N11 C6 C10 125.9(4) . . ?
C7 C6 C10 107.8(4) . . ?
N11 C6 Fe1 127.7(3) . . ?
C7 C6 Fe1 69.3(2) . . ?
C10 C6 Fe1 69.3(2) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 Fe1 69.9(3) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.4(4) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 Fe1 69.7(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 107.2(4) . . ?
C9 C10 Fe1 69.5(3) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 P1 121.6(3) . . ?
C12 C11 P1 119.7(3) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 119.0(4) . . ?
C22 C17 P1 121.8(4) . . ?
C18 C17 P1 119.2(3) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.2(5) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N11 C23 N12 121.5(4) . . ?
N11 C23 N13 122.2(4) . . ?
N12 C23 N13 116.3(4) . . ?
N12 C24 C26 109.1(3) . . ?
N12 C24 C25 109.6(3) . . ?
C26 C24 C25 111.2(4) . . ?
N12 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N13 C27 C29 108.1(4) . . ?
N13 C27 C28 110.7(4) . . ?
C29 C27 C28 110.7(4) . . ?
N13 C27 H27 109.1 . . ?
C29 C27 H27 109.1 . . ?
C28 C27 H27 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.5(4) . . ?
C35 C30 Pd1 124.7(3) . . ?
C31 C30 Pd1 116.5(3) . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 C36 119.4(4) . . ?
C34 C33 C36 120.5(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C30 C35 C34 121.0(4) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N14 C36 C33 176.9(5) . . ?
C80 Pd2 N14 86.53(15) . 4_575 ?
C80 Pd2 N21 174.75(15) . . ?
N14 Pd2 N21 88.38(13) 4_575 . ?
C80 Pd2 P2 89.45(12) . . ?
N14 Pd2 P2 174.86(10) 4_575 . ?
N21 Pd2 P2 95.70(10) . . ?
C55 Fe2 C60 103.53(19) . . ?
C55 Fe2 C51 42.08(17) . . ?
C60 Fe2 C51 122.35(18) . . ?
C55 Fe2 C59 120.23(19) . . ?
C60 Fe2 C59 40.90(18) . . ?
C51 Fe2 C59 158.59(19) . . ?
C55 Fe2 C54 40.97(19) . . ?
C60 Fe2 C54 118.9(2) . . ?
C51 Fe2 C54 69.10(18) . . ?
C59 Fe2 C54 105.28(19) . . ?
C55 Fe2 C58 158.18(19) . . ?
C60 Fe2 C58 69.04(19) . . ?
C51 Fe2 C58 159.03(19) . . ?
C59 Fe2 C58 41.0(2) . . ?
C54 Fe2 C58 123.3(2) . . ?
C55 Fe2 C57 157.33(19) . . ?
C60 Fe2 C57 68.71(18) . . ?
C51 Fe2 C57 122.93(18) . . ?
C59 Fe2 C57 68.60(19) . . ?
C54 Fe2 C57 161.5(2) . . ?
C58 Fe2 C57 40.79(19) . . ?
C55 Fe2 C52 69.8(2) . . ?
C60 Fe2 C52 161.32(18) . . ?
C51 Fe2 C52 41.29(18) . . ?
C59 Fe2 C52 157.5(2) . . ?
C54 Fe2 C52 68.2(2) . . ?
C58 Fe2 C52 123.4(2) . . ?
C57 Fe2 C52 110.4(2) . . ?
C55 Fe2 C53 69.0(2) . . ?
C60 Fe2 C53 155.0(2) . . ?
C51 Fe2 C53 68.90(18) . . ?
C59 Fe2 C53 120.9(2) . . ?
C54 Fe2 C53 40.2(2) . . ?
C58 Fe2 C53 108.6(2) . . ?
C57 Fe2 C53 126.7(2) . . ?
C52 Fe2 C53 40.4(2) . . ?
C55 Fe2 C56 120.09(18) . . ?
C60 Fe2 C56 41.00(17) . . ?
C51 Fe2 C56 107.52(17) . . ?
C59 Fe2 C56 68.56(18) . . ?
C54 Fe2 C56 155.5(2) . . ?
C58 Fe2 C56 68.48(18) . . ?
C57 Fe2 C56 40.36(17) . . ?
C52 Fe2 C56 126.25(19) . . ?
C53 Fe2 C56 163.1(2) . . ?
C51 P2 C67 104.64(19) . . ?
C51 P2 C61 103.6(2) . . ?
C67 P2 C61 104.71(18) . . ?
C51 P2 Pd2 109.22(14) . . ?
C67 P2 Pd2 116.22(13) . . ?
C61 P2 Pd2 117.07(14) . . ?
C73 N21 C56 119.0(3) . . ?
C73 N21 Pd2 119.7(3) . . ?
C56 N21 Pd2 121.3(2) . . ?
C73 N22 C74A 127.4(10) . . ?
C73 N22 C74B 127.5(6) . . ?
C73 N22 H22N 110.7 . . ?
C74A N22 H22N 121.0 . . ?
C74B N22 H22N 119.8 . . ?
C73 N23 C77 123.7(4) . . ?
C73 N23 H23N 113.4 . . ?
C77 N23 H23N 109.8 . . ?
C86 N24 Pd1 177.6(4) . . ?
C52 C51 C55 107.4(4) . . ?
C52 C51 P2 127.8(3) . . ?
C55 C51 P2 124.7(3) . . ?
C52 C51 Fe2 70.4(2) . . ?
C55 C51 Fe2 68.6(2) . . ?
P2 C51 Fe2 124.6(2) . . ?
C53 C52 C51 108.0(5) . . ?
C53 C52 Fe2 70.1(3) . . ?
C51 C52 Fe2 68.3(2) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 127.1 . . ?
C54 C53 C52 108.3(5) . . ?
C54 C53 Fe2 69.3(3) . . ?
C52 C53 Fe2 69.5(3) . . ?
C54 C53 H53 125.8 . . ?
C52 C53 H53 125.8 . . ?
Fe2 C53 H53 127.0 . . ?
C53 C54 C55 109.3(4) . . ?
C53 C54 Fe2 70.5(3) . . ?
C55 C54 Fe2 68.4(2) . . ?
C53 C54 H54 125.4 . . ?
C55 C54 H54 125.4 . . ?
Fe2 C54 H54 127.3 . . ?
C54 C55 C51 107.0(4) . . ?
C54 C55 Fe2 70.6(3) . . ?
C51 C55 Fe2 69.3(2) . . ?
C54 C55 H55 126.5 . . ?
C51 C55 H55 126.5 . . ?
Fe2 C55 H55 125.2 . . ?
N21 C56 C57 127.5(4) . . ?
N21 C56 C60 124.9(4) . . ?
C57 C56 C60 107.5(4) . . ?
N21 C56 Fe2 126.2(3) . . ?
C57 C56 Fe2 69.3(2) . . ?
C60 C56 Fe2 68.1(2) . . ?
C56 C57 C58 108.7(4) . . ?
C56 C57 Fe2 70.3(2) . . ?
C58 C57 Fe2 69.5(2) . . ?
C56 C57 H57 125.7 . . ?
C58 C57 H57 125.7 . . ?
Fe2 C57 H57 126.1 . . ?
C57 C58 C59 107.3(4) . . ?
C57 C58 Fe2 69.7(3) . . ?
C59 C58 Fe2 69.0(3) . . ?
C57 C58 H58 126.3 . . ?
C59 C58 H58 126.3 . . ?
Fe2 C58 H58 126.5 . . ?
C60 C59 C58 108.3(4) . . ?
C60 C59 Fe2 69.2(2) . . ?
C58 C59 Fe2 70.0(3) . . ?
C60 C59 H59 125.9 . . ?
C58 C59 H59 125.9 . . ?
Fe2 C59 H59 126.5 . . ?
C59 C60 C56 108.1(4) . . ?
C59 C60 Fe2 69.9(3) . . ?
C56 C60 Fe2 70.9(2) . . ?
C59 C60 H60 125.9 . . ?
C56 C60 H60 125.9 . . ?
Fe2 C60 H60 124.8 . . ?
C62 C61 C66 118.4(4) . . ?
C62 C61 P2 121.6(3) . . ?
C66 C61 P2 119.9(3) . . ?
C61 C62 C63 120.0(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.6(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 120.3(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.5(5) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 121.2(4) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C68 C67 C72 119.0(4) . . ?
C68 C67 P2 121.4(3) . . ?
C72 C67 P2 119.4(3) . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.6(4) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C72 119.7(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C67 120.3(4) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
N21 C73 N22 117.5(4) . . ?
N21 C73 N23 124.1(4) . . ?
N22 C73 N23 118.4(4) . . ?
C75A C74B C76A 111.8(10) . . ?
C75A C74B N22 109.3(9) . . ?
C76A C74B N22 115.1(7) . . ?
C75A C74B H74B 106.7 . . ?
C76A C74B H74B 106.7 . . ?
N22 C74B H74B 106.7 . . ?
C74B C75A H75A 109.5 . . ?
C74B C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C74B C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C74B C76A H76A 109.5 . . ?
C74B C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C74B C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75B C74A N22 109.7(17) . . ?
C75B C74A C76B 113(2) . . ?
N22 C74A C76B 102.8(15) . . ?
C75B C74A H74A 110.4 . . ?
N22 C74A H74A 110.4 . . ?
C76B C74A H74A 110.4 . . ?
C74A C75B H75D 109.5 . . ?
C74A C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C74A C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C74A C76B H76D 109.5 . . ?
C74A C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C74A C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
N23 C77 C78 111.0(4) . . ?
N23 C77 C79 107.7(4) . . ?
C78 C77 C79 112.0(5) . . ?
N23 C77 H77 108.7 . . ?
C78 C77 H77 108.7 . . ?
C79 C77 H77 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 118.8(4) . . ?
C81 C80 Pd2 121.8(3) . . ?
C85 C80 Pd2 119.1(3) . . ?
C82 C81 C80 120.8(4) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C81 C82 C83 119.6(4) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C82 C83 C84 121.0(4) . . ?
C82 C83 C86 118.7(4) . . ?
C84 C83 C86 120.3(4) . . ?
C85 C84 C83 118.9(4) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C84 C85 C80 120.8(4) . . ?
C84 C85 H85 119.6 . . ?
C80 C85 H85 119.6 . . ?
N24 C86 C83 175.7(5) . . ?
F4 Sb1 F1 90.62(14) . . ?
F4 Sb1 F3 92.73(15) . . ?
F1 Sb1 F3 89.95(13) . . ?
F4 Sb1 F6 91.71(14) . . ?
F1 Sb1 F6 177.48(13) . . ?
F3 Sb1 F6 90.89(13) . . ?
F4 Sb1 F5 90.80(14) . . ?
F1 Sb1 F5 89.68(13) . . ?
F3 Sb1 F5 176.45(13) . . ?
F6 Sb1 F5 89.34(13) . . ?
F4 Sb1 F2 178.83(14) . . ?
F1 Sb1 F2 89.31(13) . . ?
F3 Sb1 F2 88.43(13) . . ?
F6 Sb1 F2 88.34(13) . . ?
F5 Sb1 F2 88.04(13) . . ?
F11 Sb2 F12 93.9(4) . . ?
F11 Sb2 F8 92.3(3) . . ?
F12 Sb2 F8 89.6(3) . . ?
F11 Sb2 F9 176.8(3) . . ?
F12 Sb2 F9 85.8(3) . . ?
F8 Sb2 F9 90.9(3) . . ?
F11 Sb2 F10 90.6(3) . . ?
F12 Sb2 F10 92.7(3) . . ?
F8 Sb2 F10 176.2(3) . . ?
F9 Sb2 F10 86.2(2) . . ?
F11 Sb2 F7 91.3(4) . . ?
F12 Sb2 F7 174.8(3) . . ?
F8 Sb2 F7 90.7(3) . . ?
F9 Sb2 F7 89.0(3) . . ?
F10 Sb2 F7 86.8(2) . . ?

_refine_diff_density_max         2.949
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_ob199
_database_code_depnum_ccdc_archive 'CCDC 2105424'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         'C29 H35 Fe N3 P, Cl'
_chemical_formula_sum            'C29 H35 Cl Fe N3 P'
_chemical_formula_weight         547.87

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

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

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

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

_cell_length_a                   13.9859(6)
_cell_length_b                   9.5728(4)
_cell_length_c                   20.6633(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.693(2)
_cell_angle_gamma                90
_cell_volume                     2727.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9516
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            range-brown
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(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            42321
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6268
_reflns_number_gt                5720
_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)+(0.0280P)²+1.6972P] 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         6268
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.34834(2) 0.21568(2) 0.49567(2) 0.01310(5) Uani 1 1 d . . . . .
Cl Cl 0.63374(2) 0.12352(4) 0.68014(2) 0.02202(8) Uani 1 1 d . . . . .
P P 0.17351(2) 0.29071(3) 0.36475(2) 0.01653(8) Uani 1 1 d . . . . .
N1 N 0.48992(7) 0.34993(11) 0.61967(5) 0.0143(2) Uani 1 1 d . . . . .
H1N H 0.535838 0.293472 0.638874 0.017 Uiso 1 1 d R U . . .
N2 N 0.34298(8) 0.45087(12) 0.62869(5) 0.0173(2) Uani 1 1 d . . . . .
H2N H 0.321682 0.399894 0.593003 0.021 Uiso 1 1 d R U . . .
N3 N 0.47305(8) 0.46957(12) 0.71479(5) 0.0164(2) Uani 1 1 d . . . . .
H3N H 0.435003 0.511066 0.739895 0.020 Uiso 1 1 d R U . . .
C1 C 0.21235(9) 0.19791(13) 0.44142(6) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.26209(9) 0.06652(13) 0.44552(7) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.276575 0.013895 0.409412 0.022 Uiso 1 1 calc R U . . .
C3 C 0.28618(10) 0.02813(14) 0.51296(7) 0.0209(3) Uani 1 1 d . . . . .
H3 H 0.319107 -0.054575 0.529475 0.025 Uiso 1 1 calc R U . . .
C4 C 0.25235(10) 0.13520(14) 0.55130(7) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.259046 0.136737 0.597813 0.023 Uiso 1 1 calc R U . . .
C5 C 0.20661(9) 0.23974(14) 0.50748(6) 0.0167(2) Uani 1 1 d . . . . .
H5 H 0.177313 0.322909 0.519859 0.020 Uiso 1 1 calc R U . . .
C6 C 0.46416(9) 0.31899(13) 0.55214(6) 0.0144(2) Uani 1 1 d . . . . .
C7 C 0.41634(9) 0.40644(13) 0.50064(6) 0.0158(2) Uani 1 1 d . . . . .
H7 H 0.386398 0.493912 0.505744 0.019 Uiso 1 1 calc R U . . .
C8 C 0.42195(9) 0.33781(15) 0.44014(6) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.397163 0.372773 0.397592 0.024 Uiso 1 1 calc R U . . .
C9 C 0.47067(10) 0.20881(15) 0.45408(7) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.484012 0.142505 0.422572 0.027 Uiso 1 1 calc R U . . .
C10 C 0.49629(9) 0.19562(14) 0.52369(6) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.528762 0.118754 0.546788 0.022 Uiso 1 1 calc R U . . .
C11 C 0.05154(10) 0.21910(14) 0.33796(7) 0.0198(3) Uani 1 1 d . . . . .
C12 C -0.00249(12) 0.27421(18) 0.28038(8) 0.0322(3) Uani 1 1 d . . . . .
H12 H 0.022732 0.350220 0.258957 0.039 Uiso 1 1 calc R U . . .
C13 C -0.09255(12) 0.2189(2) 0.25429(8) 0.0391(4) Uani 1 1 d . . . . .
H13 H -0.129174 0.258483 0.215761 0.047 Uiso 1 1 calc R U . . .
C14 C -0.12880(11) 0.10703(19) 0.28412(9) 0.0371(4) Uani 1 1 d . . . . .
H14 H -0.189580 0.067618 0.265527 0.044 Uiso 1 1 calc R U . . .
C15 C -0.07689(12) 0.05211(18) 0.34101(10) 0.0387(4) Uani 1 1 d . . . . .
H15 H -0.102438 -0.024403 0.361899 0.046 Uiso 1 1 calc R U . . .
C16 C 0.01330(11) 0.10849(16) 0.36817(8) 0.0297(3) Uani 1 1 d . . . . .
H16 H 0.048410 0.070504 0.407604 0.036 Uiso 1 1 calc R U . . .
C17 C 0.14710(9) 0.46424(13) 0.39545(6) 0.0176(2) Uani 1 1 d . . . . .
C18 C 0.21804(10) 0.56717(14) 0.39668(7) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.276607 0.545604 0.381285 0.025 Uiso 1 1 calc R U . . .
C19 C 0.20455(11) 0.70065(15) 0.42002(7) 0.0256(3) Uani 1 1 d . . . . .
H19 H 0.254088 0.768994 0.421315 0.031 Uiso 1 1 calc R U . . .
C20 C 0.11865(12) 0.73362(15) 0.44138(7) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.109046 0.824644 0.457446 0.033 Uiso 1 1 calc R U . . .
C21 C 0.04676(11) 0.63343(17) 0.43923(8) 0.0305(3) Uani 1 1 d . . . . .
H21 H -0.012600 0.656525 0.453209 0.037 Uiso 1 1 calc R U . . .
C22 C 0.06079(10) 0.49914(15) 0.41674(7) 0.0251(3) Uani 1 1 d . . . . .
H22 H 0.011265 0.430928 0.415915 0.030 Uiso 1 1 calc R U . . .
C23 C 0.43488(9) 0.42438(13) 0.65509(6) 0.0140(2) Uani 1 1 d . . . . .
C24 C 0.27103(9) 0.53291(14) 0.65667(6) 0.0178(3) Uani 1 1 d . . . . .
H24 H 0.306088 0.597180 0.690805 0.021 Uiso 1 1 calc R U . . .
C25 C 0.21386(11) 0.62044(15) 0.60192(7) 0.0257(3) Uani 1 1 d . . . . .
H25A H 0.258268 0.682165 0.583448 0.039 Uiso 1 1 calc R U . . .
H25B H 0.165757 0.676802 0.619621 0.039 Uiso 1 1 calc R U . . .
H25C H 0.180743 0.558706 0.567431 0.039 Uiso 1 1 calc R U . . .
C26 C 0.20621(11) 0.43688(17) 0.68901(8) 0.0289(3) Uani 1 1 d . . . . .
H26A H 0.173897 0.370129 0.656553 0.043 Uiso 1 1 calc R U . . .
H26B H 0.157300 0.492661 0.706171 0.043 Uiso 1 1 calc R U . . .
H26C H 0.245707 0.386036 0.725139 0.043 Uiso 1 1 calc R U . . .
C27 C 0.57719(9) 0.46951(14) 0.74344(6) 0.0164(2) Uani 1 1 d . . . . .
H27 H 0.614243 0.421894 0.712391 0.020 Uiso 1 1 calc R U . . .
C28 C 0.61321(10) 0.61916(14) 0.75392(7) 0.0214(3) Uani 1 1 d . . . . .
H28A H 0.600134 0.669922 0.712173 0.032 Uiso 1 1 calc R U . . .
H28B H 0.683163 0.618827 0.770309 0.032 Uiso 1 1 calc R U . . .
H28C H 0.579518 0.665106 0.786008 0.032 Uiso 1 1 calc R U . . .
C29 C 0.59223(11) 0.39007(16) 0.80806(7) 0.0256(3) Uani 1 1 d . . . . .
H29A H 0.556779 0.436828 0.838953 0.038 Uiso 1 1 calc R U . . .
H29B H 0.661536 0.387798 0.826450 0.038 Uiso 1 1 calc R U . . .
H29C H 0.568075 0.294368 0.800420 0.038 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 C8 2.0351(13) . ?
Fe C2 2.0363(13) . ?
Fe C9 2.0409(13) . ?
Fe C1 2.0457(13) . ?
Fe C5 2.0505(13) . ?
Fe C3 2.0521(13) . ?
Fe C7 2.0535(12) . ?
Fe C4 2.0584(13) . ?
Fe C10 2.0616(13) . ?
Fe C6 2.0802(12) . ?
P C1 1.8178(13) . ?
P C11 1.8353(14) . ?
P C17 1.8378(14) . ?
N1 C23 1.3512(16) . ?
N1 C6 1.4125(16) . ?
N1 H1N 0.8810 . ?
N2 C23 1.3334(16) . ?
N2 C24 1.4695(16) . ?
N2 H2N 0.8926 . ?
N3 C23 1.3312(16) . ?
N3 C27 1.4770(16) . ?
N3 H3N 0.8962 . ?
C1 C2 1.4329(18) . ?
C1 C5 1.4377(18) . ?
C2 C3 1.4256(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.4241(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4267(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4252(17) . ?
C6 C7 1.4285(18) . ?
C7 C8 1.4261(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4282(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.382(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(2) . ?
C17 C18 1.3954(18) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.5221(18) . ?
C24 C26 1.522(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.5201(18) . ?
C27 C28 1.5219(18) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C8 Fe C2 115.37(5) . . ?
C8 Fe C9 40.67(6) . . ?
C2 Fe C9 103.29(5) . . ?
C8 Fe C1 104.52(5) . . ?
C2 Fe C1 41.10(5) . . ?
C9 Fe C1 122.31(5) . . ?
C8 Fe C5 126.41(5) . . ?
C2 Fe C5 68.75(5) . . ?
C9 Fe C5 161.71(6) . . ?
C1 Fe C5 41.09(5) . . ?
C8 Fe C3 150.48(6) . . ?
C2 Fe C3 40.81(5) . . ?
C9 Fe C3 117.06(6) . . ?
C1 Fe C3 68.94(5) . . ?
C5 Fe C3 68.36(5) . . ?
C8 Fe C7 40.83(5) . . ?
C2 Fe C7 151.48(5) . . ?
C9 Fe C7 68.63(5) . . ?
C1 Fe C7 118.78(5) . . ?
C5 Fe C7 110.06(5) . . ?
C3 Fe C7 167.29(5) . . ?
C8 Fe C4 165.78(6) . . ?
C2 Fe C4 68.63(5) . . ?
C9 Fe C4 153.50(6) . . ?
C1 Fe C4 68.98(5) . . ?
C5 Fe C4 40.63(5) . . ?
C3 Fe C4 40.54(5) . . ?
C7 Fe C4 130.17(5) . . ?
C8 Fe C10 68.45(5) . . ?
C2 Fe C10 123.93(5) . . ?
C9 Fe C10 40.74(5) . . ?
C1 Fe C10 160.52(5) . . ?
C5 Fe C10 157.17(5) . . ?
C3 Fe C10 107.71(6) . . ?
C7 Fe C10 68.55(5) . . ?
C4 Fe C10 121.77(5) . . ?
C8 Fe C6 67.85(5) . . ?
C2 Fe C6 163.22(5) . . ?
C9 Fe C6 67.83(5) . . ?
C1 Fe C6 155.68(5) . . ?
C5 Fe C6 123.84(5) . . ?
C3 Fe C6 129.12(5) . . ?
C7 Fe C6 40.43(5) . . ?
C4 Fe C6 112.60(5) . . ?
C10 Fe C6 40.25(5) . . ?
C1 P C11 101.92(6) . . ?
C1 P C17 100.88(6) . . ?
C11 P C17 102.19(6) . . ?
C23 N1 C6 124.88(11) . . ?
C23 N1 H1N 121.2 . . ?
C6 N1 H1N 111.2 . . ?
C23 N2 C24 128.13(11) . . ?
C23 N2 H2N 113.5 . . ?
C24 N2 H2N 117.5 . . ?
C23 N3 C27 125.87(11) . . ?
C23 N3 H3N 119.7 . . ?
C27 N3 H3N 114.2 . . ?
C2 C1 C5 107.00(11) . . ?
C2 C1 P 123.46(10) . . ?
C5 C1 P 129.43(10) . . ?
C2 C1 Fe 69.10(7) . . ?
C5 C1 Fe 69.63(7) . . ?
P C1 Fe 123.42(7) . . ?
C3 C2 C1 108.46(11) . . ?
C3 C2 Fe 70.19(7) . . ?
C1 C2 Fe 69.80(7) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 108.20(12) . . ?
C4 C3 Fe 69.96(7) . . ?
C2 C3 Fe 69.00(7) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 107.89(12) . . ?
C3 C4 Fe 69.49(7) . . ?
C5 C4 Fe 69.39(7) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 126.6 . . ?
C4 C5 C1 108.45(11) . . ?
C4 C5 Fe 69.98(7) . . ?
C1 C5 Fe 69.27(7) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.5 . . ?
N1 C6 C10 122.38(11) . . ?
N1 C6 C7 128.50(11) . . ?
C10 C6 C7 108.60(11) . . ?
N1 C6 Fe 134.33(9) . . ?
C10 C6 Fe 69.17(7) . . ?
C7 C6 Fe 68.78(7) . . ?
C8 C7 C6 107.16(11) . . ?
C8 C7 Fe 68.89(7) . . ?
C6 C7 Fe 70.79(7) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 125.5 . . ?
C9 C8 C7 108.60(12) . . ?
C9 C8 Fe 69.89(8) . . ?
C7 C8 Fe 70.28(7) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 125.7 . . ?
C8 C9 C10 108.21(12) . . ?
C8 C9 Fe 69.44(7) . . ?
C10 C9 Fe 70.41(7) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 125.8 . . ?
C6 C10 C9 107.40(12) . . ?
C6 C10 Fe 70.58(7) . . ?
C9 C10 Fe 68.85(8) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe C10 H10 125.8 . . ?
C16 C11 C12 118.54(13) . . ?
C16 C11 P 124.11(11) . . ?
C12 C11 P 117.17(11) . . ?
C13 C12 C11 120.69(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.13(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.92(15) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.33(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.36(15) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 118.43(13) . . ?
C22 C17 P 124.12(10) . . ?
C18 C17 P 117.44(10) . . ?
C19 C18 C17 121.19(13) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.74(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.75(14) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.53(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.34(13) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N3 C23 N2 121.73(11) . . ?
N3 C23 N1 119.81(11) . . ?
N2 C23 N1 118.46(11) . . ?
N2 C24 C25 108.09(11) . . ?
N2 C24 C26 110.36(11) . . ?
C25 C24 C26 112.43(12) . . ?
N2 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C29 109.49(11) . . ?
N3 C27 C28 109.70(10) . . ?
C29 C27 C28 110.64(11) . . ?
N3 C27 H27 109.0 . . ?
C29 C27 H27 109.0 . . ?
C28 C27 H27 109.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.050


####################################################################### 
# 
# 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_ob480
_database_code_depnum_ccdc_archive 'CCDC 2105433'
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-24 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         'C34 H41 Fe N3 O2 P Pd, F6 Sb'
_chemical_formula_sum            'C34 H41 F6 Fe N3 O2 P Pd Sb'
_chemical_formula_weight         952.67

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

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

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

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

_cell_length_a                   19.7508(6)
_cell_length_b                   16.9406(6)
_cell_length_c                   21.6364(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.2660(10)
_cell_angle_gamma                90
_cell_volume                     7219.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.743
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_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 1000 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            130083
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16550
_reflns_number_gt                15058
_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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+10.0400P] 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         16550
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.07632(2) 0.29030(2) 0.59207(2) 0.01250(4) Uani 1 1 d . . . . .
Fe1 Fe 0.07343(2) 0.32425(2) 0.41991(2) 0.01435(6) Uani 1 1 d . . . . .
P1 P 0.14561(2) 0.38270(3) 0.55539(2) 0.01250(9) Uani 1 1 d . . . . .
O1 O 0.01627(7) 0.20209(8) 0.62274(7) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.04122(7) 0.36909(8) 0.65076(7) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.10717(8) 0.20961(9) 0.53012(8) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.15363(9) 0.11501(10) 0.60060(8) 0.0218(4) Uani 1 1 d . . . . .
H2N H 0.157564 0.066220 0.609886 0.026 Uiso 1 1 d R U . . .
N3 N 0.10326(10) 0.07570(10) 0.50651(9) 0.0238(4) Uani 1 1 d . . . . .
H3N H 0.080207 0.088614 0.472240 0.029 Uiso 1 1 d R U . . .
C1 C 0.11586(10) 0.40735(11) 0.47767(9) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.04567(10) 0.42571(12) 0.46070(9) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.010779 0.430699 0.488397 0.021 Uiso 1 1 calc R U . . .
C3 C 0.03778(11) 0.43503(12) 0.39528(10) 0.0204(4) Uani 1 1 d . . . . .
H3 H -0.003186 0.447842 0.371607 0.025 Uiso 1 1 calc R U . . .
C4 C 0.10232(11) 0.42175(12) 0.37140(10) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.111474 0.423692 0.328934 0.026 Uiso 1 1 calc R U . . .
C5 C 0.15048(10) 0.40517(12) 0.42168(9) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.197358 0.394508 0.418794 0.022 Uiso 1 1 calc R U . . .
C6 C 0.07875(10) 0.22099(11) 0.46816(9) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.00945(10) 0.23963(12) 0.44958(10) 0.0187(4) Uani 1 1 d . . . . .
H7 H -0.025878 0.247131 0.476492 0.022 Uiso 1 1 calc R U . . .
C8 C 0.00281(11) 0.24492(12) 0.38375(10) 0.0206(4) Uani 1 1 d . . . . .
H8 H -0.037649 0.257042 0.359063 0.025 Uiso 1 1 calc R U . . .
C9 C 0.06758(11) 0.22884(12) 0.36132(10) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.077573 0.228120 0.319044 0.025 Uiso 1 1 calc R U . . .
C10 C 0.11446(10) 0.21412(12) 0.41295(9) 0.0172(4) Uani 1 1 d . . . . .
H10 H 0.161230 0.201883 0.411296 0.021 Uiso 1 1 calc R U . . .
C11 C 0.14799(9) 0.47354(11) 0.59932(9) 0.0148(4) Uani 1 1 d . . . . .
C12 C 0.15814(10) 0.46879(12) 0.66400(9) 0.0187(4) Uani 1 1 d . . . . .
H12 H 0.160533 0.418718 0.683815 0.022 Uiso 1 1 calc R U . . .
C13 C 0.16469(11) 0.53721(13) 0.69901(10) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.172249 0.533854 0.742804 0.028 Uiso 1 1 calc R U . . .
C14 C 0.16029(11) 0.61038(13) 0.67061(10) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.164636 0.657084 0.694878 0.028 Uiso 1 1 calc R U . . .
C15 C 0.14952(11) 0.61547(12) 0.60660(10) 0.0206(4) Uani 1 1 d . . . . .
H15 H 0.146174 0.665761 0.587196 0.025 Uiso 1 1 calc R U . . .
C16 C 0.14358(10) 0.54729(12) 0.57068(9) 0.0174(4) Uani 1 1 d . . . . .
H16 H 0.136554 0.550998 0.526859 0.021 Uiso 1 1 calc R U . . .
C17 C 0.23478(10) 0.35519(11) 0.55364(9) 0.0152(4) Uani 1 1 d . . . . .
C18 C 0.28453(10) 0.39413(13) 0.59119(10) 0.0201(4) Uani 1 1 d . . . . .
H18 H 0.272277 0.436671 0.616706 0.024 Uiso 1 1 calc R U . . .
C19 C 0.35198(11) 0.37089(14) 0.59141(11) 0.0248(5) Uani 1 1 d . . . . .
H19 H 0.385664 0.397677 0.617101 0.030 Uiso 1 1 calc R U . . .
C20 C 0.37042(10) 0.30914(14) 0.55456(10) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.416505 0.292789 0.555617 0.028 Uiso 1 1 calc R U . . .
C21 C 0.32162(11) 0.27103(12) 0.51602(10) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.334498 0.229541 0.489783 0.025 Uiso 1 1 calc R U . . .
C22 C 0.25393(10) 0.29336(12) 0.51568(10) 0.0183(4) Uani 1 1 d . . . . .
H22 H 0.220540 0.266617 0.489635 0.022 Uiso 1 1 calc R U . . .
C23 C 0.12165(10) 0.13479(12) 0.54625(9) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.18634(11) 0.16580(13) 0.64914(10) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.172479 0.221690 0.640338 0.028 Uiso 1 1 calc R U . . .
C25 C 0.16163(13) 0.14193(17) 0.71148(11) 0.0329(5) Uani 1 1 d . . . . .
H25A H 0.181629 0.177085 0.743867 0.049 Uiso 1 1 calc R U . . .
H25B H 0.175335 0.087395 0.720932 0.049 Uiso 1 1 calc R U . . .
H25C H 0.112030 0.145961 0.709768 0.049 Uiso 1 1 calc R U . . .
C26 C 0.26315(12) 0.16028(15) 0.64961(12) 0.0313(5) Uani 1 1 d . . . . .
H26A H 0.283948 0.196874 0.680548 0.047 Uiso 1 1 calc R U . . .
H26B H 0.277406 0.174141 0.608560 0.047 Uiso 1 1 calc R U . . .
H26C H 0.277633 0.106261 0.660015 0.047 Uiso 1 1 calc R U . . .
C27 C 0.12886(13) -0.00565(13) 0.50731(12) 0.0289(5) Uani 1 1 d . . . . .
H27 H 0.124499 -0.028970 0.549200 0.035 Uiso 0.765(4) 1 d R U P A 1
H27D H 0.167490 -0.002282 0.539806 0.035 Uiso 0.235(4) 1 d R U P A 2
C28 C 0.0850(2) -0.0522(2) 0.4588(2) 0.0462(9) Uani 0.765(4) 1 d . U P A 1
H28A H 0.100000 -0.107294 0.458668 0.069 Uiso 0.765(4) 1 d R U P A 1
H28B H 0.089332 -0.028970 0.417747 0.069 Uiso 0.765(4) 1 d R U P A 1
H28C H 0.037412 -0.049884 0.468709 0.069 Uiso 0.765(4) 1 d R U P A 1
C29 C 0.2023(2) -0.0095(2) 0.49202(19) 0.0445(9) Uani 0.765(4) 1 d . U P A 1
H29A H 0.217423 -0.064593 0.492710 0.067 Uiso 0.765(4) 1 d R U P A 1
H29B H 0.230420 0.020905 0.522739 0.067 Uiso 0.765(4) 1 d R U P A 1
H29C H 0.206596 0.012777 0.450695 0.067 Uiso 0.765(4) 1 d R U P A 1
C28D C 0.0812(7) -0.0596(7) 0.5332(7) 0.0462(9) Uani 0.235(4) 1 d . U P A 2
H28D H 0.062431 -0.034981 0.569167 0.069 Uiso 0.235(4) 1 calc R U P A 2
H28E H 0.104772 -0.108452 0.546042 0.069 Uiso 0.235(4) 1 calc R U P A 2
H28F H 0.044333 -0.071624 0.501785 0.069 Uiso 0.235(4) 1 calc R U P A 2
C29D C 0.1655(7) -0.0178(8) 0.4489(6) 0.0445(9) Uani 0.235(4) 1 d . U P A 2
H29D H 0.197223 -0.062076 0.455407 0.067 Uiso 0.235(4) 1 d R U P A 2
H29E H 0.190796 0.030069 0.439756 0.067 Uiso 0.235(4) 1 d R U P A 2
H29F H 0.132603 -0.029707 0.414032 0.067 Uiso 0.235(4) 1 d R U P A 2
C30 C -0.04478(13) 0.13190(15) 0.69423(13) 0.0356(6) Uani 1 1 d . . . . .
H30A H -0.052223 0.135778 0.738406 0.053 Uiso 1 1 calc R U . . .
H30B H -0.014319 0.087548 0.687555 0.053 Uiso 1 1 calc R U . . .
H30C H -0.088329 0.123332 0.670414 0.053 Uiso 1 1 calc R U . . .
C31 C -0.01312(10) 0.20757(13) 0.67312(10) 0.0208(4) Uani 1 1 d . . . . .
C32 C -0.01822(11) 0.27539(13) 0.70902(10) 0.0224(4) Uani 1 1 d . . . . .
H32 H -0.041105 0.270217 0.745905 0.027 Uiso 1 1 calc R U . . .
C33 C 0.00689(10) 0.34986(13) 0.69617(9) 0.0201(4) Uani 1 1 d . . . . .
C34 C -0.00580(14) 0.41724(14) 0.73927(11) 0.0310(5) Uani 1 1 d . . . . .
H34A H -0.028904 0.397443 0.774695 0.046 Uiso 1 1 calc R U . . .
H34B H -0.034347 0.456954 0.717097 0.046 Uiso 1 1 calc R U . . .
H34C H 0.037606 0.441154 0.754037 0.046 Uiso 1 1 calc R U . . .
Pd2 Pd 0.42314(2) 0.79005(2) 0.90519(2) 0.01255(4) Uani 1 1 d . . . . .
Fe2 Fe 0.42015(2) 0.82373(2) 1.07688(2) 0.01393(6) Uani 1 1 d . . . . .
P2 P 0.35352(2) 0.88343(3) 0.93952(2) 0.01214(9) Uani 1 1 d . . . . .
N4 N 0.38768(8) 0.71055(9) 0.96589(8) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.34431(9) 0.61804(10) 0.89237(8) 0.0186(3) Uani 1 1 d . . . . .
H5N H 0.343305 0.567756 0.883152 0.022 Uiso 1 1 d R U . . .
N6 N 0.39225(9) 0.57599(10) 0.98661(8) 0.0218(4) Uani 1 1 d . . . . .
H6N H 0.417599 0.587709 1.020403 0.026 Uiso 1 1 d R U . . .
O3 O 0.48393(7) 0.70060(8) 0.87788(7) 0.0188(3) Uani 1 1 d . . . . .
O4 O 0.46218(7) 0.86725(8) 0.84723(7) 0.0192(3) Uani 1 1 d . . . . .
C51 C 0.38147(10) 0.90799(11) 1.01783(9) 0.0142(4) Uani 1 1 d . . . . .
C52 C 0.45148(10) 0.92454(11) 1.03684(9) 0.0164(4) Uani 1 1 d . . . . .
H52 H 0.487504 0.928693 1.010262 0.020 Uiso 1 1 calc R U . . .
C53 C 0.45722(11) 0.93358(12) 1.10236(10) 0.0200(4) Uani 1 1 d . . . . .
H53 H 0.497672 0.945076 1.127263 0.024 Uiso 1 1 calc R U . . .
C54 C 0.39140(11) 0.92230(12) 1.12409(10) 0.0203(4) Uani 1 1 d . . . . .
H54 H 0.380714 0.924748 1.166141 0.024 Uiso 1 1 calc R U . . .
C55 C 0.34446(10) 0.90681(12) 1.07246(9) 0.0173(4) Uani 1 1 d . . . . .
H55 H 0.297184 0.897387 1.073874 0.021 Uiso 1 1 calc R U . . .
C56 C 0.41448(10) 0.72041(11) 1.02862(9) 0.0152(4) Uani 1 1 d . . . . .
C57 C 0.48343(10) 0.73773(12) 1.04883(10) 0.0184(4) Uani 1 1 d . . . . .
H57 H 0.519670 0.744500 1.022806 0.022 Uiso 1 1 calc R U . . .
C58 C 0.48845(11) 0.74310(12) 1.11471(10) 0.0210(4) Uani 1 1 d . . . . .
H58 H 0.528455 0.754671 1.140216 0.025 Uiso 1 1 calc R U . . .
C59 C 0.42301(11) 0.72808(12) 1.13565(10) 0.0208(4) Uani 1 1 d . . . . .
H59 H 0.411917 0.727494 1.177625 0.025 Uiso 1 1 calc R U . . .
C60 C 0.37708(10) 0.71410(11) 1.08298(9) 0.0168(4) Uani 1 1 d . . . . .
H60 H 0.330055 0.702639 1.083590 0.020 Uiso 1 1 calc R U . . .
C61 C 0.35315(9) 0.97367(11) 0.89486(9) 0.0148(4) Uani 1 1 d . . . . .
C62 C 0.34409(10) 0.96792(12) 0.83022(9) 0.0181(4) Uani 1 1 d . . . . .
H62 H 0.341787 0.917549 0.810880 0.022 Uiso 1 1 calc R U . . .
C63 C 0.33847(11) 1.03593(13) 0.79446(10) 0.0226(4) Uani 1 1 d . . . . .
H63 H 0.331621 1.032064 0.750642 0.027 Uiso 1 1 calc R U . . .
C64 C 0.34284(11) 1.10954(13) 0.82255(11) 0.0245(5) Uani 1 1 d . . . . .
H64 H 0.338938 1.155955 0.797904 0.029 Uiso 1 1 calc R U . . .
C65 C 0.35286(11) 1.11558(12) 0.88637(11) 0.0232(4) Uani 1 1 d . . . . .
H65 H 0.356390 1.166173 0.905266 0.028 Uiso 1 1 calc R U . . .
C66 C 0.35781(10) 1.04782(12) 0.92316(10) 0.0181(4) Uani 1 1 d . . . . .
H66 H 0.364293 1.052079 0.966984 0.022 Uiso 1 1 calc R U . . .
C67 C 0.26406(9) 0.85685(11) 0.93940(9) 0.0147(4) Uani 1 1 d . . . . .
C68 C 0.21518(10) 0.89679(13) 0.90135(10) 0.0208(4) Uani 1 1 d . . . . .
H68 H 0.228290 0.939349 0.876257 0.025 Uiso 1 1 calc R U . . .
C69 C 0.14748(11) 0.87447(14) 0.90011(11) 0.0263(5) Uani 1 1 d . . . . .
H69 H 0.114471 0.901861 0.874095 0.032 Uiso 1 1 calc R U . . .
C70 C 0.12772(10) 0.81271(13) 0.93641(10) 0.0227(4) Uani 1 1 d . . . . .
H70 H 0.081390 0.797233 0.934841 0.027 Uiso 1 1 calc R U . . .
C71 C 0.17552(10) 0.77343(12) 0.97505(10) 0.0195(4) Uani 1 1 d . . . . .
H71 H 0.161805 0.731624 1.000591 0.023 Uiso 1 1 calc R U . . .
C72 C 0.24350(10) 0.79497(12) 0.97659(10) 0.0176(4) Uani 1 1 d . . . . .
H72 H 0.276161 0.767586 1.002977 0.021 Uiso 1 1 calc R U . . .
C73 C 0.37465(10) 0.63593(11) 0.94774(9) 0.0159(4) Uani 1 1 d . . . . .
C74 C 0.30854(11) 0.67050(13) 0.84666(10) 0.0233(4) Uani 1 1 d . . . . .
H74 H 0.317901 0.726497 0.859187 0.028 Uiso 1 1 calc R U . . .
C75 C 0.33496(13) 0.65674(17) 0.78337(11) 0.0359(6) Uani 1 1 d . . . . .
H75A H 0.311530 0.692168 0.753015 0.054 Uiso 1 1 calc R U . . .
H75B H 0.326540 0.601828 0.770794 0.054 Uiso 1 1 calc R U . . .
H75C H 0.383853 0.667356 0.785473 0.054 Uiso 1 1 calc R U . . .
C76 C 0.23254(12) 0.65598(16) 0.84541(12) 0.0340(6) Uani 1 1 d . . . . .
H76A H 0.208834 0.692363 0.815978 0.051 Uiso 1 1 calc R U . . .
H76B H 0.217112 0.664755 0.886873 0.051 Uiso 1 1 calc R U . . .
H76C H 0.222663 0.601450 0.832584 0.051 Uiso 1 1 calc R U . . .
C77 C 0.37623(15) 0.49230(14) 0.97740(13) 0.0387(6) Uani 1 1 d . . . . .
H77 H 0.329329 0.485331 0.957688 0.046 Uiso 0.776(11) 1 d R U P B 1
H77D H 0.335122 0.490316 0.949279 0.046 Uiso 0.224(11) 1 d R U P B 2
C78D C 0.4169(11) 0.4457(13) 0.9591(10) 0.0509(15) Uani 0.224(11) 1 d . U P B 2
H78D H 0.433986 0.465432 0.920608 0.076 Uiso 0.224(11) 1 calc R U P B 2
H78E H 0.394710 0.394531 0.951270 0.076 Uiso 0.224(11) 1 calc R U P B 2
H78F H 0.454826 0.439444 0.990556 0.076 Uiso 0.224(11) 1 calc R U P B 2
C79D C 0.3348(12) 0.4726(10) 1.0396(8) 0.058(5) Uani 0.224(11) 1 d . U P B 2
H79D H 0.305098 0.426733 1.032168 0.087 Uiso 0.224(11) 1 d R U P B 2
H79E H 0.307913 0.517656 1.052258 0.087 Uiso 0.224(11) 1 d R U P B 2
H79F H 0.370013 0.460269 1.072483 0.087 Uiso 0.224(11) 1 d R U P B 2
C78 C 0.4317(3) 0.4549(3) 0.9340(3) 0.0509(15) Uani 0.776(11) 1 d . U P B 1
H78A H 0.419662 0.400380 0.922822 0.076 Uiso 0.776(11) 1 d R U P B 1
H78B H 0.476810 0.455926 0.956251 0.076 Uiso 0.776(11) 1 d R U P B 1
H78C H 0.432200 0.486960 0.896374 0.076 Uiso 0.776(11) 1 d R U P B 1
C79 C 0.3842(3) 0.4514(2) 1.0389(2) 0.0561(18) Uani 0.776(11) 1 d . U P B 1
H79A H 0.372525 0.395501 1.033391 0.084 Uiso 0.776(11) 1 d R U P B 1
H79B H 0.354376 0.475436 1.067944 0.084 Uiso 0.776(11) 1 d R U P B 1
H79C H 0.431521 0.456190 1.055524 0.084 Uiso 0.776(11) 1 d R U P B 1
C80 C 0.54709(13) 0.62767(14) 0.81002(12) 0.0322(5) Uani 1 1 d . . . . .
H80A H 0.553204 0.628553 0.765489 0.048 Uiso 1 1 calc R U . . .
H80B H 0.517254 0.583699 0.819319 0.048 Uiso 1 1 calc R U . . .
H80C H 0.591297 0.620943 0.833136 0.048 Uiso 1 1 calc R U . . .
C81 C 0.51556(10) 0.70439(13) 0.82868(10) 0.0206(4) Uani 1 1 d . . . . .
C82 C 0.52306(11) 0.77121(13) 0.79230(10) 0.0226(4) Uani 1 1 d . . . . .
H82 H 0.547208 0.764733 0.756269 0.027 Uiso 1 1 calc R U . . .
C83 C 0.49862(10) 0.84664(13) 0.80353(9) 0.0201(4) Uani 1 1 d . . . . .
C84 C 0.51566(13) 0.91342(14) 0.76126(11) 0.0315(5) Uani 1 1 d . . . . .
H84A H 0.539621 0.892505 0.726727 0.047 Uiso 1 1 calc R U . . .
H84B H 0.544721 0.951698 0.784531 0.047 Uiso 1 1 calc R U . . .
H84C H 0.473712 0.939442 0.745064 0.047 Uiso 1 1 calc R U . . .
Sb1 Sb 0.20186(2) 0.87875(2) 0.68069(2) 0.01952(7) Uani 0.8036(14) 1 d D . P C
1
F1 F 0.19383(11) 0.93350(12) 0.75449(8) 0.0407(5) Uani 0.8036(14) 1 d D . P C 1
F2 F 0.12076(13) 0.92577(18) 0.64871(10) 0.0670(8) Uani 0.8036(14) 1 d D . P C
1
F3 F 0.24788(16) 0.96336(13) 0.64847(12) 0.0705(9) Uani 0.8036(14) 1 d D . P C
1
F4 F 0.28302(11) 0.83511(17) 0.71134(11) 0.0585(7) Uani 0.8036(14) 1 d D . P C
1
F5 F 0.15246(13) 0.79497(13) 0.71054(14) 0.0524(7) Uani 0.8036(14) 1 d D . P C
1
F6 F 0.20822(11) 0.82443(16) 0.60576(11) 0.0444(6) Uani 0.8036(14) 1 d D . P C
1
Sb1D Sb 0.22246(8) 0.86364(8) 0.67663(5) 0.01952(7) Uani 0.1964(14) 1 d D . P C
2
F1D F 0.2215(5) 0.8660(7) 0.7625(3) 0.057(3) Uani 0.1964(14) 1 d D U P C 2
F2D F 0.1804(5) 0.9632(4) 0.6714(4) 0.048(2) Uani 0.1964(14) 1 d D U P C 2
F3D F 0.3064(4) 0.9147(5) 0.6816(4) 0.049(2) Uani 0.1964(14) 1 d D U P C 2
F4D F 0.2654(4) 0.7672(5) 0.6786(4) 0.048(2) Uani 0.1964(14) 1 d D U P C 2
F5D F 0.1386(4) 0.8139(5) 0.6714(5) 0.041(2) Uani 0.1964(14) 1 d D U P C 2
F6D F 0.2246(5) 0.8637(5) 0.5908(3) 0.0329(18) Uani 0.1964(14) 1 d D U P C 2
Sb2 Sb 0.27714(2) 0.36234(2) 0.81985(2) 0.01738(6) Uani 0.8952(14) 1 d D . P D
1
F7 F 0.31780(9) 0.46241(9) 0.82413(8) 0.0370(4) Uani 0.8952(14) 1 d D . P D 1
F8 F 0.27971(10) 0.36203(13) 0.73413(8) 0.0487(5) Uani 0.8952(14) 1 d D . P D 1
F9 F 0.36286(8) 0.31455(10) 0.82754(9) 0.0324(4) Uani 0.8952(14) 1 d D . P D 1
F10 F 0.27587(9) 0.36288(11) 0.90648(8) 0.0287(4) Uani 0.8952(14) 1 d D . P D 1
F11 F 0.19163(8) 0.41032(11) 0.81314(8) 0.0398(4) Uani 0.8952(14) 1 d D . P D 1
F12 F 0.23620(9) 0.26268(10) 0.81877(9) 0.0413(4) Uani 0.8952(14) 1 d D . P D 1
Sb2D Sb 0.29706(15) 0.37935(15) 0.81653(9) 0.01738(6) Uani 0.1048(14) 1 d D . P
D 2
F7D F 0.3726(8) 0.4332(10) 0.8496(7) 0.058(5) Uani 0.1048(14) 1 d D U P D 2
F8D F 0.3070(7) 0.4297(9) 0.7418(5) 0.040(4) Uani 0.1048(14) 1 d D U P D 2
F9D F 0.3492(8) 0.2954(8) 0.7914(9) 0.049(4) Uani 0.1048(14) 1 d D U P D 2
F10D F 0.2864(9) 0.3266(10) 0.8919(7) 0.043(4) Uani 0.1048(14) 1 d D U P D 2
F11D F 0.2442(11) 0.4632(10) 0.8433(9) 0.081(6) Uani 0.1048(14) 1 d D U P D 2
F12D F 0.2167(7) 0.3290(12) 0.7837(8) 0.064(5) Uani 0.1048(14) 1 d D U P D 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 O2 2.0015(14) . ?
Pd1 N1 2.0389(16) . ?
Pd1 O1 2.0486(14) . ?
Pd1 P1 2.2616(5) . ?
Fe1 C1 2.022(2) . ?
Fe1 C2 2.026(2) . ?
Fe1 C6 2.036(2) . ?
Fe1 C10 2.044(2) . ?
Fe1 C7 2.046(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C8 2.050(2) . ?
Fe1 C9 2.052(2) . ?
Fe1 C4 2.060(2) . ?
Fe1 C3 2.061(2) . ?
P1 C1 1.789(2) . ?
P1 C11 1.807(2) . ?
P1 C17 1.8249(19) . ?
O1 C31 1.276(3) . ?
O2 C33 1.277(2) . ?
N1 C23 1.340(3) . ?
N1 C6 1.428(2) . ?
N2 C23 1.335(3) . ?
N2 C24 1.470(3) . ?
N2 H2N 0.8527 . ?
N3 C23 1.351(3) . ?
N3 C27 1.468(3) . ?
N3 H3N 0.8689 . ?
C1 C5 1.435(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.421(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C6 C10 1.436(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C26 1.519(3) . ?
C24 C25 1.523(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28D 1.453(13) . ?
C27 C29 1.513(4) . ?
C27 C29D 1.517(13) . ?
C27 C28 1.530(4) . ?
C27 H27 0.9983 . ?
C27 H27D 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29D H29D 0.9800 . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C30 C31 1.512(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.395(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.507(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Pd2 O4 2.0053(14) . ?
Pd2 N4 2.0412(16) . ?
Pd2 O3 2.0475(14) . ?
Pd2 P2 2.2577(5) . ?
Fe2 C51 2.0270(19) . ?
Fe2 C52 2.032(2) . ?
Fe2 C56 2.0369(19) . ?
Fe2 C57 2.041(2) . ?
Fe2 C58 2.047(2) . ?
Fe2 C55 2.050(2) . ?
Fe2 C60 2.051(2) . ?
Fe2 C59 2.058(2) . ?
Fe2 C54 2.059(2) . ?
Fe2 C53 2.060(2) . ?
P2 C51 1.792(2) . ?
P2 C61 1.808(2) . ?
P2 C67 1.8232(19) . ?
N4 C73 1.343(2) . ?
N4 C56 1.430(2) . ?
N5 C73 1.334(3) . ?
N5 C74 1.471(3) . ?
N5 H5N 0.8748 . ?
N6 C73 1.348(3) . ?
N6 C77 1.463(3) . ?
N6 H6N 0.8776 . ?
O3 C81 1.275(3) . ?
O4 C83 1.279(2) . ?
C51 C55 1.435(3) . ?
C51 C52 1.441(3) . ?
C52 C53 1.422(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.429(3) . ?
C56 C60 1.439(3) . ?
C57 C58 1.424(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.424(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.398(3) . ?
C61 C62 1.400(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.396(3) . ?
C67 C72 1.400(3) . ?
C68 C69 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.389(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74 C75 1.519(3) . ?
C74 C76 1.519(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78D 1.214(19) . ?
C77 C79 1.499(4) . ?
C77 C78 1.623(7) . ?
C77 C79D 1.660(16) . ?
C77 H77 0.9976 . ?
C77 H77D 0.9783 . ?
C78D H78D 0.9800 . ?
C78D H78E 0.9800 . ?
C78D H78F 0.9800 . ?
C79D H79D 0.9800 . ?
C79D H79E 0.9800 . ?
C79D H79F 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.509(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.393(3) . ?
C82 C83 1.394(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.509(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
Sb1 F4 1.843(2) . ?
Sb1 F3 1.860(2) . ?
Sb1 F1 1.8635(18) . ?
Sb1 F5 1.865(2) . ?
Sb1 F2 1.874(2) . ?
Sb1 F6 1.877(2) . ?
Sb1D F4D 1.839(7) . ?
Sb1D F5D 1.854(7) . ?
Sb1D F1D 1.860(7) . ?
Sb1D F6D 1.860(7) . ?
Sb1D F3D 1.865(7) . ?
Sb1D F2D 1.881(7) . ?
Sb2 F8 1.8592(17) . ?
Sb2 F11 1.8703(15) . ?
Sb2 F12 1.8713(17) . ?
Sb2 F9 1.8729(15) . ?
Sb2 F7 1.8751(16) . ?
Sb2 F10 1.8764(16) . ?
Sb2D F7D 1.846(11) . ?
Sb2D F8D 1.852(10) . ?
Sb2D F9D 1.861(12) . ?
Sb2D F11D 1.880(12) . ?
Sb2D F10D 1.884(12) . ?
Sb2D F12D 1.894(11) . ?

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
O2 Pd1 N1 177.06(6) . . ?
O2 Pd1 O1 92.56(6) . . ?
N1 Pd1 O1 86.13(6) . . ?
O2 Pd1 P1 90.47(4) . . ?
N1 Pd1 P1 90.87(5) . . ?
O1 Pd1 P1 176.91(4) . . ?
C1 Fe1 C2 41.72(8) . . ?
C1 Fe1 C6 106.15(8) . . ?
C2 Fe1 C6 120.73(8) . . ?
C1 Fe1 C10 122.17(8) . . ?
C2 Fe1 C10 158.11(8) . . ?
C6 Fe1 C10 41.23(8) . . ?
C1 Fe1 C7 122.09(8) . . ?
C2 Fe1 C7 105.33(8) . . ?
C6 Fe1 C7 41.10(8) . . ?
C10 Fe1 C7 68.96(8) . . ?
C1 Fe1 C5 41.30(8) . . ?
C2 Fe1 C5 69.43(8) . . ?
C6 Fe1 C5 123.78(8) . . ?
C10 Fe1 C5 108.32(8) . . ?
C7 Fe1 C5 159.96(8) . . ?
C1 Fe1 C8 158.63(8) . . ?
C2 Fe1 C8 121.59(8) . . ?
C6 Fe1 C8 68.90(8) . . ?
C10 Fe1 C8 68.64(8) . . ?
C7 Fe1 C8 40.68(8) . . ?
C5 Fe1 C8 158.48(8) . . ?
C1 Fe1 C9 158.70(8) . . ?
C2 Fe1 C9 158.83(8) . . ?
C6 Fe1 C9 68.80(8) . . ?
C10 Fe1 C9 40.54(8) . . ?
C7 Fe1 C9 68.54(8) . . ?
C5 Fe1 C9 123.14(8) . . ?
C8 Fe1 C9 40.74(8) . . ?
C1 Fe1 C4 68.84(8) . . ?
C2 Fe1 C4 68.66(8) . . ?
C6 Fe1 C4 160.80(8) . . ?
C10 Fe1 C4 124.59(8) . . ?
C7 Fe1 C4 157.32(8) . . ?
C5 Fe1 C4 40.42(8) . . ?
C8 Fe1 C4 122.52(9) . . ?
C9 Fe1 C4 108.76(9) . . ?
C1 Fe1 C3 69.13(8) . . ?
C2 Fe1 C3 40.69(8) . . ?
C6 Fe1 C3 156.76(8) . . ?
C10 Fe1 C3 160.37(8) . . ?
C7 Fe1 C3 120.82(8) . . ?
C5 Fe1 C3 68.53(8) . . ?
C8 Fe1 C3 106.78(9) . . ?
C9 Fe1 C3 123.71(8) . . ?
C4 Fe1 C3 40.56(8) . . ?
C1 P1 C11 106.82(9) . . ?
C1 P1 C17 106.86(9) . . ?
C11 P1 C17 103.94(9) . . ?
C1 P1 Pd1 109.05(7) . . ?
C11 P1 Pd1 113.42(7) . . ?
C17 P1 Pd1 116.14(6) . . ?
C31 O1 Pd1 122.34(14) . . ?
C33 O2 Pd1 123.16(14) . . ?
C23 N1 C6 115.70(16) . . ?
C23 N1 Pd1 122.11(13) . . ?
C6 N1 Pd1 114.27(12) . . ?
C23 N2 C24 129.52(18) . . ?
C23 N2 H2N 118.7 . . ?
C24 N2 H2N 111.8 . . ?
C23 N3 C27 127.74(19) . . ?
C23 N3 H3N 117.1 . . ?
C27 N3 H3N 113.9 . . ?
C5 C1 C2 107.46(17) . . ?
C5 C1 P1 130.07(15) . . ?
C2 C1 P1 122.16(14) . . ?
C5 C1 Fe1 70.25(11) . . ?
C2 C1 Fe1 69.28(11) . . ?
P1 C1 Fe1 120.69(10) . . ?
C3 C2 C1 108.04(17) . . ?
C3 C2 Fe1 70.95(12) . . ?
C1 C2 Fe1 69.00(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 107.95(18) . . ?
C2 C3 Fe1 68.35(11) . . ?
C4 C3 Fe1 69.71(12) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 127.5 . . ?
C5 C4 C3 108.61(18) . . ?
C5 C4 Fe1 69.26(12) . . ?
C3 C4 Fe1 69.73(12) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 107.94(18) . . ?
C4 C5 Fe1 70.32(12) . . ?
C1 C5 Fe1 68.45(11) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.8 . . ?
N1 C6 C7 126.43(17) . . ?
N1 C6 C10 125.95(17) . . ?
C7 C6 C10 107.61(17) . . ?
N1 C6 Fe1 126.82(13) . . ?
C7 C6 Fe1 69.82(11) . . ?
C10 C6 Fe1 69.70(11) . . ?
C8 C7 C6 108.03(18) . . ?
C8 C7 Fe1 69.81(12) . . ?
C6 C7 Fe1 69.08(11) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 108.06(18) . . ?
C7 C8 Fe1 69.51(12) . . ?
C9 C8 Fe1 69.72(12) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.4 . . ?
C10 C9 C8 108.33(18) . . ?
C10 C9 Fe1 69.42(11) . . ?
C8 C9 Fe1 69.53(12) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 107.96(18) . . ?
C9 C10 Fe1 70.04(12) . . ?
C6 C10 Fe1 69.08(11) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.4 . . ?
C16 C11 C12 119.66(18) . . ?
C16 C11 P1 122.06(15) . . ?
C12 C11 P1 118.20(15) . . ?
C13 C12 C11 119.91(19) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.91(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.38(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.69(19) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 119.11(18) . . ?
C18 C17 P1 120.44(15) . . ?
C22 C17 P1 120.43(15) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.91(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.17(19) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N2 C23 N1 122.98(19) . . ?
N2 C23 N3 117.48(18) . . ?
N1 C23 N3 119.54(18) . . ?
N2 C24 C26 110.76(19) . . ?
N2 C24 C25 108.95(19) . . ?
C26 C24 C25 111.31(18) . . ?
N2 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28D C27 N3 111.2(5) . . ?
N3 C27 C29 111.9(2) . . ?
C28D C27 C29D 126.8(7) . . ?
N3 C27 C29D 107.7(5) . . ?
N3 C27 C28 107.4(2) . . ?
C29 C27 C28 109.3(3) . . ?
N3 C27 H27 109.2 . . ?
C29 C27 H27 109.3 . . ?
C28 C27 H27 109.7 . . ?
C28D C27 H27D 104.3 . . ?
N3 C27 H27D 101.5 . . ?
C29D C27 H27D 101.9 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28D H28D 109.5 . . ?
C27 C28D H28E 109.5 . . ?
H28D C28D H28E 109.5 . . ?
C27 C28D H28F 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
C27 C29D H29D 108.9 . . ?
C27 C29D H29E 109.7 . . ?
H29D C29D H29E 109.5 . . ?
C27 C29D H29F 109.8 . . ?
H29D C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 126.3(2) . . ?
O1 C31 C30 114.9(2) . . ?
C32 C31 C30 118.8(2) . . ?
C33 C32 C31 126.46(19) . . ?
C33 C32 H32 116.8 . . ?
C31 C32 H32 116.8 . . ?
O2 C33 C32 127.06(19) . . ?
O2 C33 C34 113.9(2) . . ?
C32 C33 C34 119.03(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 Pd2 N4 177.45(6) . . ?
O4 Pd2 O3 92.36(6) . . ?
N4 Pd2 O3 86.22(6) . . ?
O4 Pd2 P2 91.18(4) . . ?
N4 Pd2 P2 90.23(5) . . ?
O3 Pd2 P2 176.45(4) . . ?
C51 Fe2 C52 41.58(7) . . ?
C51 Fe2 C56 106.16(8) . . ?
C52 Fe2 C56 120.70(8) . . ?
C51 Fe2 C57 121.72(8) . . ?
C52 Fe2 C57 105.10(8) . . ?
C56 Fe2 C57 41.04(8) . . ?
C51 Fe2 C58 158.15(8) . . ?
C52 Fe2 C58 121.24(8) . . ?
C56 Fe2 C58 68.96(8) . . ?
C57 Fe2 C58 40.78(8) . . ?
C51 Fe2 C55 41.22(7) . . ?
C52 Fe2 C55 69.35(8) . . ?
C56 Fe2 C55 123.64(8) . . ?
C57 Fe2 C55 159.50(8) . . ?
C58 Fe2 C55 158.92(8) . . ?
C51 Fe2 C60 122.66(8) . . ?
C52 Fe2 C60 158.33(8) . . ?
C56 Fe2 C60 41.21(8) . . ?
C57 Fe2 C60 68.83(8) . . ?
C58 Fe2 C60 68.54(8) . . ?
C55 Fe2 C60 108.67(8) . . ?
C51 Fe2 C59 159.35(8) . . ?
C52 Fe2 C59 158.41(8) . . ?
C56 Fe2 C59 68.78(8) . . ?
C57 Fe2 C59 68.43(8) . . ?
C58 Fe2 C59 40.59(8) . . ?
C55 Fe2 C59 123.76(8) . . ?
C60 Fe2 C59 40.51(8) . . ?
C51 Fe2 C54 68.69(8) . . ?
C52 Fe2 C54 68.53(8) . . ?
C56 Fe2 C54 160.81(8) . . ?
C57 Fe2 C54 157.49(9) . . ?
C58 Fe2 C54 122.72(9) . . ?
C55 Fe2 C54 40.49(8) . . ?
C60 Fe2 C54 124.84(8) . . ?
C59 Fe2 C54 109.14(8) . . ?
C51 Fe2 C53 69.04(8) . . ?
C52 Fe2 C53 40.66(8) . . ?
C56 Fe2 C53 156.70(8) . . ?
C57 Fe2 C53 120.74(9) . . ?
C58 Fe2 C53 106.57(9) . . ?
C55 Fe2 C53 68.64(8) . . ?
C60 Fe2 C53 160.33(8) . . ?
C59 Fe2 C53 123.57(8) . . ?
C54 Fe2 C53 40.56(8) . . ?
C51 P2 C61 107.33(9) . . ?
C51 P2 C67 106.80(9) . . ?
C61 P2 C67 104.04(9) . . ?
C51 P2 Pd2 108.76(6) . . ?
C61 P2 Pd2 113.26(6) . . ?
C67 P2 Pd2 116.13(6) . . ?
C73 N4 C56 115.92(16) . . ?
C73 N4 Pd2 120.03(13) . . ?
C56 N4 Pd2 114.41(12) . . ?
C73 N5 C74 128.89(17) . . ?
C73 N5 H5N 115.3 . . ?
C74 N5 H5N 115.7 . . ?
C73 N6 C77 127.02(19) . . ?
C73 N6 H6N 117.0 . . ?
C77 N6 H6N 115.9 . . ?
C81 O3 Pd2 122.53(13) . . ?
C83 O4 Pd2 123.23(13) . . ?
C55 C51 C52 107.72(17) . . ?
C55 C51 P2 129.47(15) . . ?
C52 C51 P2 122.47(14) . . ?
C55 C51 Fe2 70.26(11) . . ?
C52 C51 Fe2 69.41(11) . . ?
P2 C51 Fe2 120.51(10) . . ?
C53 C52 C51 108.01(17) . . ?
C53 C52 Fe2 70.71(12) . . ?
C51 C52 Fe2 69.01(11) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 125.9 . . ?
C52 C53 C54 107.87(18) . . ?
C52 C53 Fe2 68.62(11) . . ?
C54 C53 Fe2 69.70(12) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 H53 126.1 . . ?
Fe2 C53 H53 127.2 . . ?
C55 C54 C53 108.81(18) . . ?
C55 C54 Fe2 69.41(11) . . ?
C53 C54 Fe2 69.74(12) . . ?
C55 C54 H54 125.6 . . ?
C53 C54 H54 125.6 . . ?
Fe2 C54 H54 126.8 . . ?
C54 C55 C51 107.59(18) . . ?
C54 C55 Fe2 70.10(12) . . ?
C51 C55 Fe2 68.52(11) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Fe2 C55 H55 126.7 . . ?
C57 C56 N4 126.27(17) . . ?
C57 C56 C60 107.49(17) . . ?
N4 C56 C60 126.24(18) . . ?
C57 C56 Fe2 69.63(11) . . ?
N4 C56 Fe2 126.12(13) . . ?
C60 C56 Fe2 69.92(11) . . ?
C58 C57 C56 108.24(18) . . ?
C58 C57 Fe2 69.85(12) . . ?
C56 C57 Fe2 69.33(11) . . ?
C58 C57 H57 125.9 . . ?
C56 C57 H57 125.9 . . ?
Fe2 C57 H57 126.5 . . ?
C59 C58 C57 108.05(18) . . ?
C59 C58 Fe2 70.11(12) . . ?
C57 C58 Fe2 69.37(11) . . ?
C59 C58 H58 126.0 . . ?
C57 C58 H58 126.0 . . ?
Fe2 C58 H58 126.1 . . ?
C60 C59 C58 108.33(18) . . ?
C60 C59 Fe2 69.48(11) . . ?
C58 C59 Fe2 69.30(12) . . ?
C60 C59 H59 125.8 . . ?
C58 C59 H59 125.8 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 107.88(18) . . ?
C59 C60 Fe2 70.01(12) . . ?
C56 C60 Fe2 68.87(11) . . ?
C59 C60 H60 126.1 . . ?
C56 C60 H60 126.1 . . ?
Fe2 C60 H60 126.6 . . ?
C66 C61 C62 119.97(18) . . ?
C66 C61 P2 121.88(15) . . ?
C62 C61 P2 118.05(15) . . ?
C63 C62 C61 119.88(19) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.2(2) . . ?
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 120.5(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.31(19) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
C68 C67 C72 118.97(18) . . ?
C68 C67 P2 120.57(15) . . ?
C72 C67 P2 120.44(15) . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 120.5(2) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.90(19) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.18(19) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 120.27(19) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
N5 C73 N4 122.69(18) . . ?
N5 C73 N6 117.85(18) . . ?
N4 C73 N6 119.46(18) . . ?
N5 C74 C75 109.47(19) . . ?
N5 C74 C76 109.79(19) . . ?
C75 C74 C76 111.37(19) . . ?
N5 C74 H74 108.7 . . ?
C75 C74 H74 108.7 . . ?
C76 C74 H74 108.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78D C77 N6 122.2(12) . . ?
N6 C77 C79 108.6(2) . . ?
N6 C77 C78 108.0(3) . . ?
C79 C77 C78 107.6(3) . . ?
C78D C77 C79D 120.8(12) . . ?
N6 C77 C79D 101.5(6) . . ?
N6 C77 H77 110.9 . . ?
C79 C77 H77 110.9 . . ?
C78 C77 H77 110.6 . . ?
C78D C77 H77D 108.3 . . ?
N6 C77 H77D 106.2 . . ?
C79D C77 H77D 93.5 . . ?
C77 C78D H78D 109.5 . . ?
C77 C78D H78E 109.5 . . ?
H78D C78D H78E 109.5 . . ?
C77 C78D H78F 109.5 . . ?
H78D C78D H78F 109.5 . . ?
H78E C78D H78F 109.5 . . ?
C77 C79D H79D 110.6 . . ?
C77 C79D H79E 112.4 . . ?
H79D C79D H79E 109.5 . . ?
C77 C79D H79F 105.4 . . ?
H79D C79D H79F 109.5 . . ?
H79E C79D H79F 109.5 . . ?
C77 C78 H78A 110.4 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 108.2 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.3 . . ?
C77 C79 H79B 110.4 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 108.7 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O3 C81 C82 126.29(19) . . ?
O3 C81 C80 114.67(19) . . ?
C82 C81 C80 119.04(19) . . ?
C81 C82 C83 126.42(19) . . ?
C81 C82 H82 116.8 . . ?
C83 C82 H82 116.8 . . ?
O4 C83 C82 126.92(19) . . ?
O4 C83 C84 114.00(19) . . ?
C82 C83 C84 119.08(19) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F4 Sb1 F3 90.44(14) . . ?
F4 Sb1 F1 91.06(11) . . ?
F3 Sb1 F1 90.73(10) . . ?
F4 Sb1 F5 91.92(13) . . ?
F3 Sb1 F5 177.48(15) . . ?
F1 Sb1 F5 90.11(10) . . ?
F4 Sb1 F2 178.27(13) . . ?
F3 Sb1 F2 87.83(14) . . ?
F1 Sb1 F2 88.86(10) . . ?
F5 Sb1 F2 89.80(14) . . ?
F4 Sb1 F6 90.10(11) . . ?
F3 Sb1 F6 89.32(11) . . ?
F1 Sb1 F6 178.84(11) . . ?
F5 Sb1 F6 89.79(12) . . ?
F2 Sb1 F6 89.99(11) . . ?
F4D Sb1D F5D 90.3(4) . . ?
F4D Sb1D F1D 92.0(5) . . ?
F5D Sb1D F1D 89.7(4) . . ?
F4D Sb1D F6D 88.8(4) . . ?
F5D Sb1D F6D 91.5(4) . . ?
F1D Sb1D F6D 178.5(4) . . ?
F4D Sb1D F3D 90.2(4) . . ?
F5D Sb1D F3D 179.4(5) . . ?
F1D Sb1D F3D 90.4(4) . . ?
F6D Sb1D F3D 88.4(4) . . ?
F4D Sb1D F2D 177.5(4) . . ?
F5D Sb1D F2D 90.8(4) . . ?
F1D Sb1D F2D 90.2(4) . . ?
F6D Sb1D F2D 89.0(4) . . ?
F3D Sb1D F2D 88.6(4) . . ?
F8 Sb2 F11 90.87(8) . . ?
F8 Sb2 F12 91.65(9) . . ?
F11 Sb2 F12 90.24(8) . . ?
F8 Sb2 F9 89.76(9) . . ?
F11 Sb2 F9 179.35(9) . . ?
F12 Sb2 F9 89.89(8) . . ?
F8 Sb2 F7 90.48(9) . . ?
F11 Sb2 F7 89.54(8) . . ?
F12 Sb2 F7 177.86(8) . . ?
F9 Sb2 F7 90.31(8) . . ?
F8 Sb2 F10 179.20(9) . . ?
F11 Sb2 F10 89.79(8) . . ?
F12 Sb2 F10 88.79(8) . . ?
F9 Sb2 F10 89.58(8) . . ?
F7 Sb2 F10 89.08(8) . . ?
F7D Sb2D F8D 88.6(7) . . ?
F7D Sb2D F9D 92.4(8) . . ?
F8D Sb2D F9D 90.0(7) . . ?
F7D Sb2D F11D 87.7(9) . . ?
F8D Sb2D F11D 91.0(7) . . ?
F9D Sb2D F11D 179.0(8) . . ?
F7D Sb2D F10D 92.2(7) . . ?
F8D Sb2D F10D 179.0(8) . . ?
F9D Sb2D F10D 89.4(8) . . ?
F11D Sb2D F10D 89.6(8) . . ?
F7D Sb2D F12D 176.9(9) . . ?
F8D Sb2D F12D 91.1(7) . . ?
F9D Sb2D F12D 90.7(8) . . ?
F11D Sb2D F12D 89.2(9) . . ?
F10D Sb2D F12D 88.1(8) . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.070


