# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_ob207
_database_code_depnum_ccdc_archive 'CCDC 1985908'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 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 H34 Fe N3 P'
_chemical_formula_sum            'C29 H34 Fe N3 P'
_chemical_formula_weight         511.41

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'
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                   9.5758(4)
_cell_length_b                   33.1938(14)
_cell_length_c                   8.9652(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.6210(10)
_cell_angle_gamma                90
_cell_volume                     2569.46(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.47

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95
_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            34672
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         27.510
_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             5903
_reflns_number_gt                5135
_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)+(0.0296P)²+1.2773P] 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         5903
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.53602(2) 0.61201(2) 0.46427(2) 0.01838(6) Uani 1 1 d . . . . .
P P 0.78981(4) 0.60774(2) 0.28476(5) 0.02218(8) Uani 1 1 d . . . . .
N1 N 0.36302(13) 0.69615(3) 0.34781(14) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.53946(13) 0.70830(3) 0.22920(13) 0.0198(2) Uani 1 1 d . . . . .
H2N H 0.5895 0.6857 0.2760 0.024 Uiso 1 1 d R U . . .
N3 N 0.29734(13) 0.73882(4) 0.12730(15) 0.0231(2) Uani 1 1 d . . . . .
H3N H 0.3140 0.7495 0.0452 0.028 Uiso 1 1 d R U . . .
C1 C 0.63199(16) 0.58724(4) 0.32068(17) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.63646(17) 0.55901(4) 0.44362(18) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.7270 0.5469 0.5255 0.029 Uiso 1 1 calc R U . . .
C3 C 0.48223(18) 0.55227(4) 0.4223(2) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.4521 0.5350 0.4877 0.034 Uiso 1 1 calc R U . . .
C4 C 0.38115(17) 0.57584(4) 0.28599(19) 0.0282(3) Uani 1 1 d . . . . .
H4 H 0.2716 0.5768 0.2440 0.034 Uiso 1 1 calc R U . . .
C5 C 0.47183(16) 0.59765(4) 0.22308(17) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.4336 0.6159 0.1326 0.028 Uiso 1 1 calc R U . . .
C6 C 0.46232(16) 0.67088(4) 0.47314(16) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.62881(16) 0.66777(4) 0.55784(16) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.7004 0.6826 0.5322 0.026 Uiso 1 1 calc R U . . .
C8 C 0.66764(18) 0.63863(4) 0.68675(17) 0.0260(3) Uani 1 1 d . . . . .
H8 H 0.7694 0.6308 0.7619 0.031 Uiso 1 1 calc R U . . .
C9 C 0.52805(19) 0.62334(4) 0.68310(17) 0.0272(3) Uani 1 1 d . . . . .
H9 H 0.5199 0.6035 0.7554 0.033 Uiso 1 1 calc R U . . .
C10 C 0.40246(18) 0.64283(4) 0.55242(17) 0.0239(3) Uani 1 1 d . . . . .
H10 H 0.2958 0.6380 0.5224 0.029 Uiso 1 1 calc R U . . .
C11 C 0.79305(16) 0.57326(4) 0.12597(17) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.68879(18) 0.54185(4) 0.05850(18) 0.0283(3) Uani 1 1 d . . . . .
H12 H 0.6122 0.5370 0.0970 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6946(2) 0.51733(5) -0.0647(2) 0.0346(4) Uani 1 1 d . . . . .
H13 H 0.6215 0.4962 -0.1108 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8068(2) 0.52377(5) -0.1197(2) 0.0365(4) Uani 1 1 d . . . . .
H14 H 0.8127 0.5067 -0.2019 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9104(2) 0.55501(5) -0.0553(2) 0.0386(4) Uani 1 1 d . . . . .
H15 H 0.9873 0.5595 -0.0937 0.046 Uiso 1 1 calc R U . . .
C16 C 0.90318(18) 0.58001(5) 0.0654(2) 0.0321(3) Uani 1 1 d . . . . .
H16 H 0.9736 0.6019 0.1070 0.039 Uiso 1 1 calc R U . . .
C17 C 0.95942(16) 0.59045(4) 0.47017(18) 0.0227(3) Uani 1 1 d . . . . .
C18 C 1.04088(18) 0.55519(5) 0.47859(19) 0.0320(3) Uani 1 1 d . . . . .
H18 H 1.0075 0.5378 0.3855 0.038 Uiso 1 1 calc R U . . .
C19 C 1.1712(2) 0.54523(5) 0.6227(2) 0.0377(4) Uani 1 1 d . . . . .
H19 H 1.2263 0.5211 0.6268 0.045 Uiso 1 1 calc R U . . .
C20 C 1.22077(18) 0.57001(5) 0.7593(2) 0.0343(4) Uani 1 1 d . . . . .
H20 H 1.3094 0.5630 0.8574 0.041 Uiso 1 1 calc R U . . .
C21 C 1.14084(18) 0.60516(5) 0.7529(2) 0.0311(3) Uani 1 1 d . . . . .
H21 H 1.1746 0.6224 0.8467 0.037 Uiso 1 1 calc R U . . .
C22 C 1.01085(17) 0.61534(4) 0.60890(19) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.9566 0.6396 0.6052 0.032 Uiso 1 1 calc R U . . .
C23 C 0.40134(15) 0.71299(4) 0.23887(16) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.56367(16) 0.72015(4) 0.08394(16) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.5134 0.7470 0.0451 0.025 Uiso 1 1 calc R U . . .
C25 C 0.73569(18) 0.72490(5) 0.1350(2) 0.0348(4) Uani 1 1 d . . . . .
H25A H 0.7786 0.7447 0.2246 0.052 Uiso 1 1 calc R U . . .
H25B H 0.7523 0.7341 0.0401 0.052 Uiso 1 1 calc R U . . .
H25C H 0.7875 0.6989 0.1735 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4905(2) 0.69037(5) -0.05743(18) 0.0341(4) Uani 1 1 d . . . . .
H26A H 0.5404 0.6640 -0.0232 0.051 Uiso 1 1 calc R U . . .
H26B H 0.5043 0.7000 -0.1536 0.051 Uiso 1 1 calc R U . . .
H26C H 0.3797 0.6879 -0.0867 0.051 Uiso 1 1 calc R U . . .
C27 C 0.13505(16) 0.73980(4) 0.09882(18) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.1308 0.7357 0.2073 0.028 Uiso 1 1 calc R U . . .
C28 C 0.07050(18) 0.78138(4) 0.03411(19) 0.0286(3) Uani 1 1 d . . . . .
H28A H 0.1300 0.8018 0.1159 0.043 Uiso 1 1 calc R U . . .
H28B H -0.0383 0.7827 0.0145 0.043 Uiso 1 1 calc R U . . .
H28C H 0.0782 0.7865 -0.0697 0.043 Uiso 1 1 calc R U . . .
C29 C 0.04559(18) 0.70568(5) -0.0170(2) 0.0341(4) Uani 1 1 d . . . . .
H29A H 0.0486 0.7092 -0.1242 0.051 Uiso 1 1 calc R U . . .
H29B H -0.0622 0.7061 -0.0327 0.051 Uiso 1 1 calc R U . . .
H29C H 0.0929 0.6798 0.0313 0.051 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 2.0312(14) . ?
Fe C5 2.0325(13) . ?
Fe C4 2.0359(14) . ?
Fe C3 2.0423(14) . ?
Fe C8 2.0430(14) . ?
Fe C10 2.0449(14) . ?
Fe C1 2.0496(13) . ?
Fe C2 2.0512(13) . ?
Fe C7 2.0677(13) . ?
Fe C6 2.0910(13) . ?
P C1 1.8088(14) . ?
P C11 1.8372(14) . ?
P C17 1.8427(14) . ?
N1 C23 1.3079(17) . ?
N1 C6 1.3951(17) . ?
N2 C23 1.3712(17) . ?
N2 C24 1.4716(17) . ?
N2 H2N 0.8898 . ?
N3 C23 1.3660(17) . ?
N3 C27 1.4622(17) . ?
N3 H3N 0.8918 . ?
C1 C2 1.4330(19) . ?
C1 C5 1.4410(19) . ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4328(19) . ?
C6 C7 1.443(2) . ?
C7 C8 1.4277(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C22 1.394(2) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.515(2) . ?
C24 C26 1.519(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 1.5212(19) . ?
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 . ?

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 C5 161.92(6) . . ?
C9 Fe C4 123.27(6) . . ?
C5 Fe C4 40.89(6) . . ?
C9 Fe C3 104.25(6) . . ?
C5 Fe C3 68.90(6) . . ?
C4 Fe C3 40.78(6) . . ?
C9 Fe C8 40.70(6) . . ?
C5 Fe C8 156.23(6) . . ?
C4 Fe C8 162.54(6) . . ?
C3 Fe C8 126.86(6) . . ?
C9 Fe C10 40.80(6) . . ?
C5 Fe C10 125.21(6) . . ?
C4 Fe C10 103.50(6) . . ?
C3 Fe C10 114.02(6) . . ?
C8 Fe C10 68.35(6) . . ?
C9 Fe C1 153.54(6) . . ?
C5 Fe C1 41.34(5) . . ?
C4 Fe C1 69.06(6) . . ?
C3 Fe C1 68.93(6) . . ?
C8 Fe C1 122.13(6) . . ?
C10 Fe C1 165.63(6) . . ?
C9 Fe C2 117.45(6) . . ?
C5 Fe C2 68.95(6) . . ?
C4 Fe C2 68.55(6) . . ?
C3 Fe C2 40.67(6) . . ?
C8 Fe C2 110.10(6) . . ?
C10 Fe C2 149.32(6) . . ?
C1 Fe C2 40.91(5) . . ?
C9 Fe C7 68.37(6) . . ?
C5 Fe C7 121.38(6) . . ?
C4 Fe C7 152.34(6) . . ?
C3 Fe C7 166.88(6) . . ?
C8 Fe C7 40.64(5) . . ?
C10 Fe C7 68.04(6) . . ?
C1 Fe C7 112.53(6) . . ?
C2 Fe C7 131.94(6) . . ?
C9 Fe C6 68.65(5) . . ?
C5 Fe C6 107.93(5) . . ?
C4 Fe C6 115.96(6) . . ?
C3 Fe C6 148.44(6) . . ?
C8 Fe C6 68.56(5) . . ?
C10 Fe C6 40.52(5) . . ?
C1 Fe C6 130.48(5) . . ?
C2 Fe C6 169.76(6) . . ?
C7 Fe C6 40.60(5) . . ?
C1 P C11 101.47(6) . . ?
C1 P C17 101.57(6) . . ?
C11 P C17 101.62(6) . . ?
C23 N1 C6 123.01(12) . . ?
C23 N2 C24 123.43(11) . . ?
C23 N2 H2N 113.7 . . ?
C24 N2 H2N 112.6 . . ?
C23 N3 C27 121.67(11) . . ?
C23 N3 H3N 121.4 . . ?
C27 N3 H3N 113.7 . . ?
C2 C1 C5 107.09(12) . . ?
C2 C1 P 129.31(11) . . ?
C5 C1 P 123.60(11) . . ?
C2 C1 Fe 69.61(8) . . ?
C5 C1 Fe 68.69(7) . . ?
P C1 Fe 126.65(7) . . ?
C3 C2 C1 108.38(13) . . ?
C3 C2 Fe 69.33(8) . . ?
C1 C2 Fe 69.49(7) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 127.0 . . ?
C4 C3 C2 108.10(13) . . ?
C4 C3 Fe 69.37(8) . . ?
C2 C3 Fe 70.00(8) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.3 . . ?
C3 C4 C5 108.41(13) . . ?
C3 C4 Fe 69.85(8) . . ?
C5 C4 Fe 69.43(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 108.02(13) . . ?
C4 C5 Fe 69.68(8) . . ?
C1 C5 Fe 69.97(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.9 . . ?
N1 C6 C10 120.71(13) . . ?
N1 C6 C7 132.84(12) . . ?
C10 C6 C7 106.29(12) . . ?
N1 C6 Fe 130.92(9) . . ?
C10 C6 Fe 68.01(7) . . ?
C7 C6 Fe 68.83(7) . . ?
C8 C7 C6 108.43(13) . . ?
C8 C7 Fe 68.75(8) . . ?
C6 C7 Fe 70.57(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.13(13) . . ?
C9 C8 Fe 69.20(8) . . ?
C7 C8 Fe 70.61(8) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 125.8 . . ?
C8 C9 C10 108.04(12) . . ?
C8 C9 Fe 70.10(8) . . ?
C10 C9 Fe 70.12(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.4 . . ?
C9 C10 C6 109.11(13) . . ?
C9 C10 Fe 69.08(8) . . ?
C6 C10 Fe 71.47(8) . . ?
C9 C10 H10 125.4 . . ?
C6 C10 H10 125.4 . . ?
Fe C10 H10 125.6 . . ?
C12 C11 C16 118.18(14) . . ?
C12 C11 P 123.75(11) . . ?
C16 C11 P 118.03(12) . . ?
C11 C12 C13 121.10(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.86(16) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.84(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.50(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.47(16) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 118.49(13) . . ?
C18 C17 P 124.48(11) . . ?
C22 C17 P 117.00(11) . . ?
C17 C18 C19 120.45(15) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.57(15) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.67(15) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.99(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.84(14) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N1 C23 N3 117.64(12) . . ?
N1 C23 N2 126.05(12) . . ?
N3 C23 N2 116.28(12) . . ?
N2 C24 C25 109.09(11) . . ?
N2 C24 C26 111.84(12) . . ?
C25 C24 C26 111.64(13) . . ?
N2 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
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 . . ?
N3 C27 C28 108.22(12) . . ?
N3 C27 C29 110.12(11) . . ?
C28 C27 C29 113.46(13) . . ?
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 . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_ob215
_database_code_depnum_ccdc_archive 'CCDC 1985913'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 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         'C35 H42 Cl Fe N3 P Pd, F6 Sb'
_chemical_formula_sum            'C35 H42 Cl F6 Fe N3 P Pd Sb'
_chemical_formula_weight         969.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.5019(6)
_cell_length_b                   10.3649(6)
_cell_length_c                   17.1490(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.169(2)
_cell_angle_gamma                90
_cell_volume                     1817.60(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9573
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.800
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_radiation_source        'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            31988
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         27.498
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8246
_reflns_number_gt                8207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.6061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.122(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8246
_refine_ls_number_parameters     443
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0124
_refine_ls_wR_factor_ref         0.0317
_refine_ls_wR_factor_gt          0.0312
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.51804(2) 0.56133(2) 0.28302(2) 0.01379(4) Uani 1 1 d . . . . .
Cl Cl 0.67249(5) 0.51915(6) 0.40158(3) 0.02266(11) Uani 1 1 d . . . . .
Fe Fe 0.34080(3) 0.59510(3) 0.13586(2) 0.01402(6) Uani 1 1 d . . . . .
P P 0.65952(5) 0.56572(6) 0.20753(3) 0.01389(10) Uani 1 1 d . . . . .
N1 N 0.34604(16) 0.5614(2) 0.32055(10) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.39466(19) 0.4702(2) 0.44574(11) 0.0193(4) Uani 1 1 d . . . . .
H2N H 0.4741 0.4729 0.4374 0.023 Uiso 1 1 d R U . . .
N3 N 0.17599(19) 0.4872(2) 0.37784(12) 0.0203(4) Uani 1 1 d . . . . .
H3N H 0.1286 0.5108 0.3325 0.024 Uiso 1 1 d R U . . .
C1 C 0.53587(18) 0.5949(2) 0.12002(12) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.4728(2) 0.7171(2) 0.09825(14) 0.0184(4) Uani 1 1 d . . . . .
H2 H 0.4999 0.7983 0.1220 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3629(2) 0.6941(2) 0.03498(14) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.3047 0.7578 0.0074 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3544(2) 0.5584(3) 0.01960(12) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.2890 0.5168 -0.0198 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4595(2) 0.4961(2) 0.07277(14) 0.0189(4) Uani 1 1 d . . . . .
H5 H 0.4762 0.4059 0.0764 0.023 Uiso 1 1 calc R U . . .
C6 C 0.26990(19) 0.5731(2) 0.24329(12) 0.0175(4) Uani 1 1 d . . . . .
C7 C 0.2320(2) 0.6939(2) 0.20406(15) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.2541 0.7772 0.2260 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1558(2) 0.6662(3) 0.12670(16) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.1142 0.7280 0.0884 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1521(2) 0.5301(3) 0.11608(16) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.1077 0.4858 0.0692 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2253(2) 0.4712(2) 0.18671(15) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.2417 0.3815 0.1951 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7410(2) 0.4180(2) 0.19185(13) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.6827(2) 0.3005(2) 0.20271(14) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.6042 0.2989 0.2214 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7397(2) 0.1860(2) 0.18615(15) 0.0227(5) Uani 1 1 d . . . . .
H13 H 0.7001 0.1058 0.1931 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8552(2) 0.1892(2) 0.15938(14) 0.0211(5) Uani 1 1 d . . . . .
H14 H 0.8945 0.1108 0.1483 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9129(2) 0.3056(2) 0.14879(16) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.9915 0.3069 0.1302 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8569(2) 0.4205(2) 0.16519(15) 0.0187(4) Uani 1 1 d . . . . .
H16 H 0.8971 0.5005 0.1583 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7790(2) 0.6932(2) 0.21841(14) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.8031(2) 0.7562(2) 0.15163(14) 0.0180(4) Uani 1 1 d . . . . .
H18 H 0.7517 0.7370 0.0998 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9022(2) 0.8469(2) 0.16065(16) 0.0213(5) Uani 1 1 d . . . . .
H19 H 0.9189 0.8894 0.1149 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9771(2) 0.8762(2) 0.23625(16) 0.0236(5) Uani 1 1 d . . . . .
H20 H 1.0448 0.9387 0.2423 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9530(3) 0.8140(3) 0.30290(16) 0.0270(5) Uani 1 1 d . . . . .
H21 H 1.0046 0.8340 0.3546 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8536(2) 0.7223(2) 0.29471(15) 0.0227(5) Uani 1 1 d . . . . .
H22 H 0.8369 0.6801 0.3405 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3054(2) 0.5057(2) 0.37990(13) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.3838(2) 0.5006(2) 0.52824(13) 0.0180(4) Uani 1 1 d . . . . .
H24 H 0.2891 0.5106 0.5285 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4403(3) 0.3909(3) 0.58423(15) 0.0260(5) Uani 1 1 d . . . . .
H25A H 0.5316 0.3743 0.5806 0.031 Uiso 1 1 calc R U . . .
H25B H 0.3889 0.3113 0.5679 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4373(3) 0.4245(3) 0.67073(15) 0.0309(6) Uani 1 1 d . . . . .
H26A H 0.3454 0.4324 0.6754 0.037 Uiso 1 1 calc R U . . .
H26B H 0.4788 0.3540 0.7067 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5090(2) 0.5502(3) 0.69673(14) 0.0304(5) Uani 1 1 d . . . . .
H27A H 0.5022 0.5715 0.7519 0.036 Uiso 1 1 calc R U . . .
H27B H 0.6027 0.5398 0.6969 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4521(3) 0.6591(3) 0.64109(15) 0.0272(5) Uani 1 1 d . . . . .
H28A H 0.5032 0.7387 0.6577 0.033 Uiso 1 1 calc R U . . .
H28B H 0.3609 0.6752 0.6452 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4536(3) 0.6280(2) 0.55424(15) 0.0242(5) Uani 1 1 d . . . . .
H29A H 0.4098 0.6983 0.5190 0.029 Uiso 1 1 calc R U . . .
H29B H 0.5451 0.6224 0.5486 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1307(2) 0.3683(2) 0.41074(13) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.1808 0.3584 0.4674 0.024 Uiso 1 1 calc R U . . .
C31 C -0.0138(2) 0.3827(3) 0.41078(16) 0.0258(5) Uani 1 1 d . . . . .
H31A H -0.0651 0.3960 0.3553 0.031 Uiso 1 1 calc R U . . .
H31B H -0.0263 0.4590 0.4429 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0626(3) 0.2618(3) 0.44598(17) 0.0315(6) Uani 1 1 d . . . . .
H32A H -0.0170 0.2536 0.5030 0.038 Uiso 1 1 calc R U . . .
H32B H -0.1573 0.2705 0.4433 0.038 Uiso 1 1 calc R U . . .
C33 C -0.0388(3) 0.1406(3) 0.40116(17) 0.0304(6) Uani 1 1 d . . . . .
H33A H -0.0919 0.1443 0.3455 0.036 Uiso 1 1 calc R U . . .
H33B H -0.0666 0.0639 0.4274 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1062(3) 0.1279(3) 0.39997(17) 0.0302(6) Uani 1 1 d . . . . .
H34A H 0.1584 0.1149 0.4552 0.036 Uiso 1 1 calc R U . . .
H34B H 0.1187 0.0516 0.3678 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1539(3) 0.2484(3) 0.36430(16) 0.0252(5) Uani 1 1 d . . . . .
H35A H 0.2484 0.2400 0.3661 0.030 Uiso 1 1 calc R U . . .
H35B H 0.1069 0.2573 0.3076 0.030 Uiso 1 1 calc R U . . .
Sb Sb 0.76950(2) 0.59522(2) -0.08394(2) 0.01652(4) Uani 1 1 d . . . . .
F1 F 0.6164(2) 0.6910(2) -0.11487(12) 0.0497(5) Uani 1 1 d . . . . .
F2 F 0.8178(2) 0.6432(2) -0.17837(10) 0.0461(5) Uani 1 1 d . . . . .
F3 F 0.8548(2) 0.74092(19) -0.03187(11) 0.0469(5) Uani 1 1 d . . . . .
F4 F 0.72200(18) 0.54540(17) 0.00991(9) 0.0380(4) Uani 1 1 d . . . . .
F5 F 0.68698(18) 0.44902(15) -0.13543(10) 0.0341(4) Uani 1 1 d . . . . .
F6 F 0.92492(19) 0.5018(3) -0.05237(13) 0.0636(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.0511(17) . ?
Pd P 2.1822(5) . ?
Pd Cl 2.3353(6) . ?
Pd C6 2.5419(19) . ?
Pd Fe 2.7956(3) . ?
Fe C9 2.047(2) . ?
Fe C8 2.050(2) . ?
Fe C4 2.066(2) . ?
Fe C3 2.069(2) . ?
Fe C7 2.081(2) . ?
Fe C2 2.084(2) . ?
Fe C10 2.089(2) . ?
Fe C5 2.096(2) . ?
Fe C1 2.1269(19) . ?
Fe C6 2.151(2) . ?
P C1 1.772(2) . ?
P C17 1.802(2) . ?
P C11 1.803(2) . ?
N1 C23 1.323(3) . ?
N1 C6 1.388(3) . ?
N2 C23 1.344(3) . ?
N2 C24 1.479(3) . ?
N2 H2N 0.8788 . ?
N3 C23 1.365(3) . ?
N3 C30 1.478(3) . ?
N3 H3N 0.8573 . ?
C1 C5 1.433(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.412(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.414(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.519(3) . ?
C24 C29 1.527(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.531(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.525(4) . ?
C30 C31 1.526(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.534(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Sb F1 1.8606(17) . ?
Sb F4 1.8632(14) . ?
Sb F5 1.8650(15) . ?
Sb F6 1.8690(18) . ?
Sb F2 1.8709(16) . ?
Sb F3 1.8753(16) . ?

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 P 162.46(5) . . ?
N1 Pd Cl 102.33(5) . . ?
P Pd Cl 95.09(2) . . ?
N1 Pd C6 33.04(6) . . ?
P Pd C6 129.42(5) . . ?
Cl Pd C6 135.13(5) . . ?
N1 Pd Fe 80.24(5) . . ?
P Pd Fe 82.251(15) . . ?
Cl Pd Fe 175.516(18) . . ?
C6 Pd Fe 47.23(5) . . ?
C9 Fe C8 40.62(10) . . ?
C9 Fe C4 93.25(10) . . ?
C8 Fe C4 105.35(10) . . ?
C9 Fe C3 108.27(10) . . ?
C8 Fe C3 92.44(10) . . ?
C4 Fe C3 40.45(10) . . ?
C9 Fe C7 67.69(11) . . ?
C8 Fe C7 40.02(10) . . ?
C4 Fe C7 143.17(10) . . ?
C3 Fe C7 113.99(10) . . ?
C9 Fe C2 146.66(10) . . ?
C8 Fe C2 116.32(10) . . ?
C4 Fe C2 67.43(10) . . ?
C3 Fe C2 39.76(9) . . ?
C7 Fe C2 111.36(10) . . ?
C9 Fe C10 40.03(10) . . ?
C8 Fe C10 67.83(10) . . ?
C4 Fe C10 117.64(10) . . ?
C3 Fe C10 147.16(10) . . ?
C7 Fe C10 67.82(10) . . ?
C2 Fe C10 173.06(10) . . ?
C9 Fe C5 114.87(10) . . ?
C8 Fe C5 143.25(10) . . ?
C4 Fe C5 39.81(9) . . ?
C3 Fe C5 67.54(9) . . ?
C7 Fe C5 176.73(10) . . ?
C2 Fe C5 67.78(9) . . ?
C10 Fe C5 112.63(10) . . ?
C9 Fe C1 154.52(10) . . ?
C8 Fe C1 156.07(10) . . ?
C4 Fe C1 66.19(8) . . ?
C3 Fe C1 66.36(9) . . ?
C7 Fe C1 137.76(10) . . ?
C2 Fe C1 39.95(9) . . ?
C10 Fe C1 136.10(9) . . ?
C5 Fe C1 39.65(9) . . ?
C9 Fe C6 66.17(9) . . ?
C8 Fe C6 66.22(9) . . ?
C4 Fe C6 157.00(9) . . ?
C3 Fe C6 153.55(10) . . ?
C7 Fe C6 39.56(9) . . ?
C2 Fe C6 135.54(9) . . ?
C10 Fe C6 39.64(9) . . ?
C5 Fe C6 138.86(9) . . ?
C1 Fe C6 129.85(8) . . ?
C9 Fe Pd 121.92(8) . . ?
C8 Fe Pd 122.59(8) . . ?
C4 Fe Pd 132.05(6) . . ?
C3 Fe Pd 129.66(7) . . ?
C7 Fe Pd 83.80(7) . . ?
C2 Fe Pd 90.14(7) . . ?
C10 Fe Pd 82.92(7) . . ?
C5 Fe Pd 93.02(7) . . ?
C1 Fe Pd 69.67(5) . . ?
C6 Fe Pd 60.18(5) . . ?
C1 P C17 108.74(11) . . ?
C1 P C11 107.42(10) . . ?
C17 P C11 107.16(10) . . ?
C1 P Pd 92.25(6) . . ?
C17 P Pd 120.39(8) . . ?
C11 P Pd 118.75(7) . . ?
C23 N1 C6 123.77(18) . . ?
C23 N1 Pd 134.68(15) . . ?
C6 N1 Pd 93.30(12) . . ?
C23 N2 C24 123.65(19) . . ?
C23 N2 H2N 111.2 . . ?
C24 N2 H2N 115.6 . . ?
C23 N3 C30 120.8(2) . . ?
C23 N3 H3N 110.7 . . ?
C30 N3 H3N 114.4 . . ?
C5 C1 C2 108.50(19) . . ?
C5 C1 P 124.39(18) . . ?
C2 C1 P 125.09(17) . . ?
C5 C1 Fe 69.01(12) . . ?
C2 C1 Fe 68.41(12) . . ?
P C1 Fe 115.67(10) . . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 Fe 69.56(13) . . ?
C1 C2 Fe 71.64(12) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 124.1 . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe 70.68(13) . . ?
C4 C3 Fe 69.66(13) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 125.4 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Fe 71.22(12) . . ?
C3 C4 Fe 69.89(13) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 124.9 . . ?
C4 C5 C1 107.0(2) . . ?
C4 C5 Fe 68.97(12) . . ?
C1 C5 Fe 71.34(12) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 124.8 . . ?
N1 C6 C7 124.2(2) . . ?
N1 C6 C10 127.4(2) . . ?
C7 C6 C10 108.17(19) . . ?
N1 C6 Fe 126.18(13) . . ?
C7 C6 Fe 67.59(12) . . ?
C10 C6 Fe 67.87(12) . . ?
N1 C6 Pd 53.67(9) . . ?
C7 C6 Pd 109.00(15) . . ?
C10 C6 Pd 107.58(15) . . ?
Fe C6 Pd 72.59(6) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 Fe 68.81(14) . . ?
C6 C7 Fe 72.85(13) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 123.7 . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 Fe 71.16(14) . . ?
C9 C8 Fe 69.59(15) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 125.0 . . ?
C10 C9 C8 108.9(3) . . ?
C10 C9 Fe 71.58(14) . . ?
C8 C9 Fe 69.79(15) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe C9 H9 124.7 . . ?
C9 C10 C6 106.9(2) . . ?
C9 C10 Fe 68.39(14) . . ?
C6 C10 Fe 72.48(13) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Fe C10 H10 124.2 . . ?
C16 C11 C12 120.2(2) . . ?
C16 C11 P 120.80(17) . . ?
C12 C11 P 118.93(17) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 120.1(2) . . ?
C18 C17 P 120.81(18) . . ?
C22 C17 P 118.96(18) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
N1 C23 N2 118.7(2) . . ?
N1 C23 N3 122.4(2) . . ?
N2 C23 N3 118.9(2) . . ?
N2 C24 C25 109.95(19) . . ?
N2 C24 C29 109.05(19) . . ?
C25 C24 C29 111.7(2) . . ?
N2 C24 H24 108.7 . . ?
C25 C24 H24 108.7 . . ?
C29 C24 H24 108.7 . . ?
C24 C25 C26 110.5(2) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.2(2) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.9(2) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.6(2) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C24 C29 C28 110.9(2) . . ?
C24 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N3 C30 C35 112.10(19) . . ?
N3 C30 C31 109.0(2) . . ?
C35 C30 C31 110.9(2) . . ?
N3 C30 H30 108.2 . . ?
C35 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C30 C31 C32 110.0(2) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 111.6(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 110.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 110.6(2) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C30 C35 C34 110.6(2) . . ?
C30 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
F1 Sb F4 90.58(9) . . ?
F1 Sb F5 91.17(9) . . ?
F4 Sb F5 89.82(7) . . ?
F1 Sb F6 178.97(11) . . ?
F4 Sb F6 89.66(10) . . ?
F5 Sb F6 89.83(10) . . ?
F1 Sb F2 89.92(10) . . ?
F4 Sb F2 179.30(9) . . ?
F5 Sb F2 89.68(8) . . ?
F6 Sb F2 89.85(10) . . ?
F1 Sb F3 89.68(10) . . ?
F4 Sb F3 90.28(8) . . ?
F5 Sb F3 179.15(10) . . ?
F6 Sb F3 89.33(11) . . ?
F2 Sb F3 90.22(8) . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_ob155
_database_code_depnum_ccdc_archive 'CCDC 1985911'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 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         'C35 H42 Cl2 Fe N3 P Pd'
_chemical_formula_sum            'C35 H42 Cl2 Fe N3 P Pd'
_chemical_formula_weight         768.83

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

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

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

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

_cell_length_a                   11.7326(6)
_cell_length_b                   11.9790(6)
_cell_length_c                   12.1754(6)
_cell_angle_alpha                84.5990(10)
_cell_angle_beta                 75.1010(10)
_cell_angle_gamma                81.174(2)
_cell_volume                     1631.40(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.239
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.71
_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            32420
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7490
_reflns_number_gt                7086
_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, 2019)'
_computing_publication_material  'PLATON (Spek, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+1.4362P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0085(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7490
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Pd Pd 0.42779(2) 0.67866(2) 0.26723(2) 0.00994(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57305(3) 0.52727(3) 0.18692(3) 0.01622(8) Uani 1 1 d . . . . .
Cl2 Cl 0.57622(3) 0.78500(3) 0.26026(3) 0.01769(8) Uani 1 1 d . . . . .
Fe Fe 0.21068(2) 0.56931(2) 0.52844(2) 0.01314(5) Uani 1 1 d . . . . .
P P 0.28516(3) 0.80541(3) 0.37064(3) 0.01093(8) Uani 1 1 d . . . . .
N1 N 0.30267(11) 0.57526(10) 0.26728(10) 0.0110(2) Uani 1 1 d . . . . .
N2 N 0.32791(11) 0.58349(10) 0.06943(10) 0.0127(2) Uani 1 1 d . . . . .
H2N H 0.350787 0.542253 0.006211 0.015 Uiso 1 1 d R U . . .
N3 N 0.28502(12) 0.41890(10) 0.17518(11) 0.0152(3) Uani 1 1 d . . . . .
H3N H 0.282430 0.381199 0.241219 0.018 Uiso 1 1 d R U . . .
C1 C 0.22340(13) 0.73680(12) 0.50630(12) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.29237(15) 0.68235(13) 0.58340(13) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.375828 0.679705 0.572698 0.022 Uiso 1 1 calc R U . . .
C3 C 0.21379(16) 0.63326(14) 0.67834(13) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.235413 0.592281 0.742262 0.027 Uiso 1 1 calc R U . . .
C4 C 0.09700(15) 0.65642(14) 0.66059(13) 0.0206(3) Uani 1 1 d . . . . .
H4 H 0.027334 0.632953 0.710854 0.025 Uiso 1 1 calc R U . . .
C5 C 0.10149(14) 0.72017(13) 0.55576(13) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.035797 0.747083 0.523886 0.020 Uiso 1 1 calc R U . . .
C6 C 0.27145(13) 0.50812(12) 0.37046(12) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.34957(14) 0.46167(13) 0.44127(13) 0.0166(3) Uani 1 1 d . . . . .
H7 H 0.431809 0.468548 0.426461 0.020 Uiso 1 1 calc R U . . .
C8 C 0.28246(16) 0.40352(13) 0.53754(13) 0.0214(3) Uani 1 1 d . . . . .
H8 H 0.311722 0.365738 0.598963 0.026 Uiso 1 1 calc R U . . .
C9 C 0.16435(16) 0.41170(13) 0.52597(14) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.101141 0.379274 0.578001 0.025 Uiso 1 1 calc R U . . .
C10 C 0.15598(14) 0.47658(13) 0.42340(13) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.086646 0.495480 0.395267 0.020 Uiso 1 1 calc R U . . .
C11 C 0.33078(13) 0.93295(12) 0.40611(13) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.38733(14) 1.00499(13) 0.31940(14) 0.0180(3) Uani 1 1 d . . . . .
H12 H 0.403812 0.986225 0.242280 0.022 Uiso 1 1 calc R U . . .
C13 C 0.41965(14) 1.10438(13) 0.34575(15) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.456792 1.154136 0.286509 0.024 Uiso 1 1 calc R U . . .
C14 C 0.39765(15) 1.13087(14) 0.45851(15) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.421250 1.197976 0.476388 0.027 Uiso 1 1 calc R U . . .
C15 C 0.34168(15) 1.06008(15) 0.54456(15) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.326531 1.078734 0.621581 0.029 Uiso 1 1 calc R U . . .
C16 C 0.30721(14) 0.96128(14) 0.51916(14) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.267701 0.913212 0.578705 0.023 Uiso 1 1 calc R U . . .
C17 C 0.15224(13) 0.85787(12) 0.31920(12) 0.0129(3) Uani 1 1 d . . . . .
C18 C 0.08683(13) 0.78040(13) 0.29146(12) 0.0148(3) Uani 1 1 d . . . . .
H18 H 0.115098 0.701755 0.294275 0.018 Uiso 1 1 calc R U . . .
C19 C -0.01873(14) 0.81802(14) 0.26001(13) 0.0179(3) Uani 1 1 d . . . . .
H19 H -0.063090 0.765016 0.242591 0.021 Uiso 1 1 calc R U . . .
C20 C -0.05983(14) 0.93322(14) 0.25389(14) 0.0206(3) Uani 1 1 d . . . . .
H20 H -0.131760 0.958880 0.231625 0.025 Uiso 1 1 calc R U . . .
C21 C 0.00415(15) 1.01018(14) 0.28026(15) 0.0228(3) Uani 1 1 d . . . . .
H21 H -0.023871 1.088793 0.275664 0.027 Uiso 1 1 calc R U . . .
C22 C 0.10944(14) 0.97342(13) 0.31355(14) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.152292 1.026908 0.332454 0.023 Uiso 1 1 calc R U . . .
C23 C 0.30582(12) 0.52699(12) 0.17113(12) 0.0116(3) Uani 1 1 d . . . . .
C24 C 0.30972(13) 0.70681(11) 0.04820(12) 0.0113(3) Uani 1 1 d . . . . .
H24 H 0.284261 0.742052 0.123433 0.014 Uiso 1 1 calc R U . . .
C25 C 0.20976(13) 0.73967(12) -0.01302(13) 0.0151(3) Uani 1 1 d . . . . .
H25A H 0.135521 0.714008 0.034832 0.018 Uiso 1 1 calc R U . . .
H25B H 0.230798 0.701344 -0.085502 0.018 Uiso 1 1 calc R U . . .
C26 C 0.18892(14) 0.86781(13) -0.03760(14) 0.0180(3) Uani 1 1 d . . . . .
H26A H 0.126992 0.886431 -0.080862 0.022 Uiso 1 1 calc R U . . .
H26B H 0.159951 0.905786 0.035126 0.022 Uiso 1 1 calc R U . . .
C27 C 0.30368(14) 0.91146(13) -0.10611(13) 0.0171(3) Uani 1 1 d . . . . .
H27A H 0.329042 0.878621 -0.181629 0.021 Uiso 1 1 calc R U . . .
H27B H 0.289214 0.994795 -0.118109 0.021 Uiso 1 1 calc R U . . .
C28 C 0.40194(13) 0.87909(12) -0.04293(13) 0.0160(3) Uani 1 1 d . . . . .
H28A H 0.378846 0.916832 0.029975 0.019 Uiso 1 1 calc R U . . .
H28B H 0.476237 0.905936 -0.089205 0.019 Uiso 1 1 calc R U . . .
C29 C 0.42446(13) 0.75085(12) -0.01912(13) 0.0143(3) Uani 1 1 d . . . . .
H29A H 0.454381 0.713238 -0.091999 0.017 Uiso 1 1 calc R U . . .
H29B H 0.485891 0.732644 0.024751 0.017 Uiso 1 1 calc R U . . .
C30 C 0.26101(13) 0.35942(12) 0.08511(12) 0.0116(3) Uani 1 1 d . . . . .
H30 H 0.331067 0.358427 0.017790 0.014 Uiso 1 1 calc R U . . .
C31 C 0.24929(14) 0.23785(12) 0.13250(13) 0.0147(3) Uani 1 1 d . . . . .
H31A H 0.323676 0.203563 0.153443 0.018 Uiso 1 1 calc R U . . .
H31B H 0.183446 0.238172 0.202230 0.018 Uiso 1 1 calc R U . . .
C32 C 0.22503(15) 0.16700(13) 0.04582(14) 0.0189(3) Uani 1 1 d . . . . .
H32A H 0.213833 0.089915 0.080031 0.023 Uiso 1 1 calc R U . . .
H32B H 0.294314 0.160413 -0.020931 0.023 Uiso 1 1 calc R U . . .
C33 C 0.11408(16) 0.22070(14) 0.00739(15) 0.0233(3) Uani 1 1 d . . . . .
H33A H 0.043583 0.221109 0.072862 0.028 Uiso 1 1 calc R U . . .
H33B H 0.101826 0.175330 -0.051480 0.028 Uiso 1 1 calc R U . . .
C34 C 0.12685(15) 0.34185(13) -0.04101(14) 0.0192(3) Uani 1 1 d . . . . .
H34A H 0.053307 0.376028 -0.063592 0.023 Uiso 1 1 calc R U . . .
H34B H 0.193856 0.340878 -0.109803 0.023 Uiso 1 1 calc R U . . .
C35 C 0.14940(13) 0.41362(12) 0.04692(13) 0.0144(3) Uani 1 1 d . . . . .
H35A H 0.079924 0.419410 0.113524 0.017 Uiso 1 1 calc R U . . .
H35B H 0.160155 0.490935 0.013175 0.017 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 2.0607(12) . ?
Pd P 2.2776(4) . ?
Pd Cl2 2.2907(4) . ?
Pd Cl1 2.3828(4) . ?
Fe C1 2.0223(15) . ?
Fe C2 2.0246(16) . ?
Fe C6 2.0359(14) . ?
Fe C8 2.0393(15) . ?
Fe C7 2.0414(15) . ?
Fe C10 2.0468(15) . ?
Fe C9 2.0482(16) . ?
Fe C5 2.0498(15) . ?
Fe C3 2.0556(15) . ?
Fe C4 2.0597(15) . ?
P C1 1.8001(15) . ?
P C11 1.8170(15) . ?
P C17 1.8293(15) . ?
N1 C23 1.3434(18) . ?
N1 C6 1.4222(18) . ?
N2 C23 1.3377(18) . ?
N2 C24 1.4678(17) . ?
N2 H2N 0.9127 . ?
N3 C23 1.3481(18) . ?
N3 C30 1.4687(18) . ?
N3 H3N 0.8802 . ?
C1 C5 1.439(2) . ?
C1 C2 1.440(2) . ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(2) . ?
C6 C10 1.434(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.400(2) . ?
C17 C18 1.405(2) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C29 1.527(2) . ?
C24 C25 1.5292(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.530(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.531(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5281(19) . ?
C30 C35 1.5322(19) . ?
C30 H30 1.0000 . ?
C31 C32 1.521(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.531(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd P 90.85(3) . . ?
N1 Pd Cl2 176.19(3) . . ?
P Pd Cl2 92.959(14) . . ?
N1 Pd Cl1 86.36(3) . . ?
P Pd Cl1 170.715(13) . . ?
Cl2 Pd Cl1 89.876(14) . . ?
C1 Fe C2 41.70(6) . . ?
C1 Fe C6 105.66(6) . . ?
C2 Fe C6 122.24(6) . . ?
C1 Fe C8 152.49(7) . . ?
C2 Fe C8 116.84(7) . . ?
C6 Fe C8 69.02(6) . . ?
C1 Fe C7 117.51(6) . . ?
C2 Fe C7 103.19(7) . . ?
C6 Fe C7 41.14(6) . . ?
C8 Fe C7 40.76(6) . . ?
C1 Fe C10 125.79(6) . . ?
C2 Fe C10 161.53(6) . . ?
C6 Fe C10 41.12(6) . . ?
C8 Fe C10 68.82(7) . . ?
C7 Fe C10 68.99(6) . . ?
C1 Fe C9 164.57(7) . . ?
C2 Fe C9 153.53(7) . . ?
C6 Fe C9 68.68(6) . . ?
C8 Fe C9 40.55(7) . . ?
C7 Fe C9 68.33(7) . . ?
C10 Fe C9 40.73(6) . . ?
C1 Fe C5 41.38(6) . . ?
C2 Fe C5 69.41(6) . . ?
C6 Fe C5 121.68(6) . . ?
C8 Fe C5 163.84(7) . . ?
C7 Fe C5 155.16(6) . . ?
C10 Fe C5 110.31(6) . . ?
C9 Fe C5 128.37(7) . . ?
C1 Fe C3 69.26(6) . . ?
C2 Fe C3 40.79(7) . . ?
C6 Fe C3 159.28(7) . . ?
C8 Fe C3 105.74(7) . . ?
C7 Fe C3 122.01(7) . . ?
C10 Fe C3 157.47(7) . . ?
C9 Fe C3 121.14(7) . . ?
C5 Fe C3 68.55(6) . . ?
C1 Fe C4 68.81(6) . . ?
C2 Fe C4 68.54(7) . . ?
C6 Fe C4 158.14(6) . . ?
C8 Fe C4 125.77(6) . . ?
C7 Fe C4 160.48(6) . . ?
C10 Fe C4 123.99(7) . . ?
C9 Fe C4 110.79(7) . . ?
C5 Fe C4 40.36(6) . . ?
C3 Fe C4 40.46(7) . . ?
C1 P C11 104.46(7) . . ?
C1 P C17 102.16(7) . . ?
C11 P C17 103.62(7) . . ?
C1 P Pd 108.19(5) . . ?
C11 P Pd 117.81(5) . . ?
C17 P Pd 118.69(5) . . ?
C23 N1 C6 116.37(12) . . ?
C23 N1 Pd 119.49(10) . . ?
C6 N1 Pd 113.42(9) . . ?
C23 N2 C24 126.33(12) . . ?
C23 N2 H2N 117.7 . . ?
C24 N2 H2N 115.7 . . ?
C23 N3 C30 127.87(12) . . ?
C23 N3 H3N 115.1 . . ?
C30 N3 H3N 116.9 . . ?
C5 C1 C2 107.36(13) . . ?
C5 C1 P 128.15(11) . . ?
C2 C1 P 124.41(12) . . ?
C5 C1 Fe 70.34(8) . . ?
C2 C1 Fe 69.23(9) . . ?
P C1 Fe 123.28(8) . . ?
C3 C2 C1 108.12(14) . . ?
C3 C2 Fe 70.78(9) . . ?
C1 C2 Fe 69.07(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 107.87(14) . . ?
C2 C3 Fe 68.44(9) . . ?
C4 C3 Fe 69.92(9) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 127.1 . . ?
C5 C4 C3 108.95(14) . . ?
C5 C4 Fe 69.45(9) . . ?
C3 C4 Fe 69.61(9) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.71(14) . . ?
C4 C5 Fe 70.20(9) . . ?
C1 C5 Fe 68.29(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.9 . . ?
N1 C6 C7 125.97(13) . . ?
N1 C6 C10 126.27(13) . . ?
C7 C6 C10 107.75(13) . . ?
N1 C6 Fe 125.08(10) . . ?
C7 C6 Fe 69.64(8) . . ?
C10 C6 Fe 69.85(8) . . ?
C8 C7 C6 108.02(14) . . ?
C8 C7 Fe 69.54(9) . . ?
C6 C7 Fe 69.22(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.8 . . ?
C9 C8 C7 108.09(14) . . ?
C9 C8 Fe 70.06(9) . . ?
C7 C8 Fe 69.70(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 108.73(14) . . ?
C8 C9 Fe 69.39(9) . . ?
C10 C9 Fe 69.58(9) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 107.41(14) . . ?
C9 C10 Fe 69.69(9) . . ?
C6 C10 Fe 69.03(8) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 126.5 . . ?
C12 C11 C16 119.48(14) . . ?
C12 C11 P 119.71(11) . . ?
C16 C11 P 120.78(12) . . ?
C13 C12 C11 120.03(15) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.06(15) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.16(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.31(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.94(15) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 118.81(14) . . ?
C22 C17 P 121.53(11) . . ?
C18 C17 P 119.52(11) . . ?
C19 C18 C17 120.42(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.18(15) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.88(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.52(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.17(15) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N2 C23 N1 121.98(13) . . ?
N2 C23 N3 117.84(13) . . ?
N1 C23 N3 120.17(13) . . ?
N2 C24 C29 111.47(12) . . ?
N2 C24 C25 109.56(11) . . ?
C29 C24 C25 111.40(12) . . ?
N2 C24 H24 108.1 . . ?
C29 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 C26 111.08(12) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 110.88(13) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.22(12) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 111.37(12) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C24 C29 C28 110.28(12) . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N3 C30 C31 106.31(11) . . ?
N3 C30 C35 113.53(12) . . ?
C31 C30 C35 110.86(12) . . ?
N3 C30 H30 108.7 . . ?
C31 C30 H30 108.7 . . ?
C35 C30 H30 108.7 . . ?
C32 C31 C30 111.23(12) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 110.72(13) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 110.56(13) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 110.90(13) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C30 109.85(12) . . ?
C34 C35 H35A 109.7 . . ?
C30 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C30 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_ob412
_database_code_depnum_ccdc_archive 'CCDC 1985914'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 Cl Fe N3 P Pd, F6 Sb, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C39.25 H38.50 Cl1.50 F6 Fe N3 P Pd Sb'
_chemical_formula_weight         1034.37

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'
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                   10.8536(5)
_cell_length_b                   11.6697(5)
_cell_length_c                   17.6614(8)
_cell_angle_alpha                97.1200(10)
_cell_angle_beta                 106.2060(10)
_cell_angle_gamma                108.5500(10)
_cell_volume                     1980.09(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.691
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.71
_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 III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            40664
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9024
_reflns_number_gt                8646
_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-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)+(0.0229P)²+2.6840P] 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         9024
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.54544(2) 0.91738(2) 0.77725(2) 0.01596(4) Uani 1 1 d . . . . .
Cl Cl 0.63551(5) 1.10320(4) 0.87757(3) 0.02270(10) Uani 1 1 d . . . . .
Fe Fe 0.42912(3) 0.70292(3) 0.65327(2) 0.01894(6) Uani 1 1 d . . . . .
P P 0.53785(5) 1.00824(4) 0.67597(3) 0.01642(9) Uani 1 1 d . . . . .
N1 N 0.52932(18) 0.78556(15) 0.84562(10) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.72198(18) 0.89079(16) 0.95704(10) 0.0222(3) Uani 1 1 d . . . . .
H2N H 0.718677 0.955810 0.940237 0.027 Uiso 1 1 d R U . . .
N3 N 0.61418(19) 0.67840(16) 0.93951(11) 0.0247(4) Uani 1 1 d . . . . .
H3N H 0.671941 0.687906 0.986718 0.030 Uiso 1 1 d R U . . .
C1 C 0.4724(2) 0.86369(18) 0.60510(12) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.3280(2) 0.7864(2) 0.57172(12) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.253665 0.809859 0.576071 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3168(2) 0.6696(2) 0.53143(12) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.232973 0.601412 0.502201 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4521(2) 0.6708(2) 0.54185(13) 0.0270(4) Uani 1 1 d . . . . .
H4 H 0.473592 0.603677 0.520484 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5497(2) 0.78885(19) 0.58941(13) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.647428 0.813838 0.607473 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4673(2) 0.68785(18) 0.77764(12) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.3226(2) 0.6371(2) 0.73033(13) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.253333 0.664035 0.740113 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3027(3) 0.5397(2) 0.66654(14) 0.0361(6) Uani 1 1 d . . . . .
H8 H 0.216372 0.486829 0.627291 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4334(3) 0.5340(2) 0.67091(14) 0.0356(6) Uani 1 1 d . . . . .
H9 H 0.448903 0.476620 0.635119 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5362(2) 0.6278(2) 0.73729(13) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.632989 0.647564 0.752483 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4122(2) 1.07996(18) 0.64876(12) 0.0188(4) Uani 1 1 d . . . . .
C12 C 0.4238(2) 1.16297(19) 0.59837(12) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.502885 1.188585 0.582237 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3194(2) 1.2079(2) 0.57194(13) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.326719 1.263938 0.537259 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2047(2) 1.1714(2) 0.59593(15) 0.0308(5) Uani 1 1 d . . . . .
H14 H 0.133059 1.201963 0.577271 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1937(3) 1.0906(3) 0.64700(16) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.114842 1.065963 0.663418 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2981(2) 1.0455(2) 0.67422(14) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.291625 0.991256 0.710099 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6946(2) 1.10795(19) 0.66566(13) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.7702(2) 1.2203(2) 0.72344(15) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.740037 1.240810 0.767051 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8894(3) 1.3018(2) 0.71687(19) 0.0436(7) Uani 1 1 d . . . . .
H19 H 0.939986 1.379116 0.755350 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9346(3) 1.2707(3) 0.65458(19) 0.0436(7) Uani 1 1 d . . . . .
H20 H 1.017332 1.326258 0.650937 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8608(2) 1.1593(3) 0.59733(17) 0.0366(6) Uani 1 1 d . . . . .
H21 H 0.893021 1.138546 0.554741 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7394(2) 1.0779(2) 0.60211(14) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.687317 1.002119 0.562227 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6212(2) 0.78310(18) 0.91270(12) 0.0208(4) Uani 1 1 d . . . . .
C24 C 0.8217(2) 0.90918(18) 1.03497(12) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.8122(2) 0.97777(19) 1.10249(13) 0.0221(4) Uani 1 1 d . . . . .
C26 C 0.9139(2) 1.0016(2) 1.17700(13) 0.0259(4) Uani 1 1 d . . . . .
H26 H 0.910414 1.048792 1.223714 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0198(2) 0.9579(2) 1.18426(14) 0.0287(5) Uani 1 1 d . . . . .
H27 H 1.087544 0.973963 1.235881 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0278(2) 0.8909(2) 1.11674(14) 0.0281(5) Uani 1 1 d . . . . .
H28 H 1.100743 0.860797 1.122527 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9299(2) 0.86684(19) 1.04004(13) 0.0235(4) Uani 1 1 d . . . . .
C30 C 0.6976(3) 1.0263(2) 1.09414(15) 0.0331(5) Uani 1 1 d . . . . .
H30A H 0.712783 1.078601 1.146279 0.050 Uiso 1 1 calc R U . . .
H30B H 0.609118 0.956275 1.077638 0.050 Uiso 1 1 calc R U . . .
H30C H 0.696239 1.075523 1.053047 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9460(3) 0.8016(2) 0.96608(15) 0.0316(5) Uani 1 1 d . . . . .
H31A H 0.881251 0.715032 0.948947 0.047 Uiso 1 1 calc R U . . .
H31B H 1.040774 0.803774 0.979284 0.047 Uiso 1 1 calc R U . . .
H31C H 0.926578 0.843743 0.922045 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4968(2) 0.56289(19) 0.90918(12) 0.0274(5) Uani 1 1 d . . . . .
C33 C 0.5174(3) 0.4562(2) 0.87908(14) 0.0350(5) Uani 1 1 d . . . . .
C34 C 0.4048(3) 0.3438(2) 0.85097(16) 0.0454(7) Uani 1 1 d . . . . .
H34 H 0.416319 0.270111 0.830531 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2768(3) 0.3383(2) 0.85247(16) 0.0490(8) Uani 1 1 d . . . . .
H35 H 0.200217 0.261535 0.831603 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2594(3) 0.4435(2) 0.88406(16) 0.0421(7) Uani 1 1 d . . . . .
H36 H 0.170817 0.437974 0.885478 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3697(3) 0.5592(2) 0.91430(14) 0.0321(5) Uani 1 1 d . . . . .
C38 C 0.6562(3) 0.4613(2) 0.87724(18) 0.0436(6) Uani 1 1 d . . . . .
H38A H 0.650970 0.377261 0.856813 0.065 Uiso 1 1 calc R U . . .
H38B H 0.723987 0.495410 0.932157 0.065 Uiso 1 1 calc R U . . .
H38C H 0.684345 0.514489 0.841539 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3487(3) 0.6717(2) 0.95015(16) 0.0363(5) Uani 1 1 d . . . . .
H39A H 0.425312 0.717268 1.000832 0.054 Uiso 1 1 calc R U . . .
H39B H 0.261568 0.645953 0.961226 0.054 Uiso 1 1 calc R U . . .
H39C H 0.345547 0.725603 0.911843 0.054 Uiso 1 1 calc R U . . .
Sb Sb 0.08401(2) 0.31435(2) 0.37296(2) 0.02950(5) Uani 1 1 d . . . . .
F4 F 0.11590(15) 0.16541(13) 0.36962(11) 0.0432(4) Uani 1 1 d . . . . .
F6 F -0.09950(15) 0.22714(14) 0.30714(11) 0.0460(4) Uani 1 1 d . . . . .
F2 F 0.05097(19) 0.46181(15) 0.37753(12) 0.0591(5) Uani 1 1 d . . . . .
F1 F 0.26723(18) 0.39877(15) 0.44151(13) 0.0673(6) Uani 1 1 d . . . . .
F5 F 0.0328(3) 0.2946(2) 0.46485(12) 0.0731(6) Uani 1 1 d . . . . .
F3 F 0.1361(2) 0.3327(2) 0.28254(14) 0.0716(6) Uani 1 1 d . . . . .
C1S C 0.062(2) 0.580(2) 1.0531(16) 0.0770(13) Uani 0.25 1 d . . P . .
H1S1 H 0.161045 0.627649 1.063271 0.092 Uiso 0.25 1 d R U P . .
H1S2 H 0.013880 0.638778 1.055671 0.092 Uiso 0.25 1 d R U P . .
Cl1S Cl 0.0450(4) 0.4803(4) 1.1293(3) 0.0700(9) Uani 0.25 1 d . . P . .
Cl2S Cl -0.0139(5) 0.4652(6) 0.9566(4) 0.0770(13) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.0646(16) . ?
Pd P 2.1850(5) . ?
Pd Cl 2.3514(5) . ?
Pd C6 2.541(2) . ?
Pd Fe 2.7820(3) . ?
Fe C9 2.046(2) . ?
Fe C8 2.048(2) . ?
Fe C4 2.056(2) . ?
Fe C5 2.064(2) . ?
Fe C3 2.072(2) . ?
Fe C10 2.081(2) . ?
Fe C7 2.086(2) . ?
Fe C2 2.091(2) . ?
Fe C1 2.1266(19) . ?
Fe C6 2.1591(19) . ?
P C1 1.770(2) . ?
P C17 1.802(2) . ?
P C11 1.803(2) . ?
N1 C23 1.329(3) . ?
N1 C6 1.384(3) . ?
N2 C23 1.339(3) . ?
N2 C24 1.435(3) . ?
N2 H2N 0.8557 . ?
N3 C23 1.352(3) . ?
N3 C32 1.440(3) . ?
N3 H3N 0.8611 . ?
C1 C2 1.439(3) . ?
C1 C5 1.443(3) . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C29 1.398(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.501(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.511(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.394(4) . ?
C32 C33 1.401(3) . ?
C33 C34 1.393(4) . ?
C33 C38 1.498(4) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(3) . ?
C36 H36 0.9500 . ?
C37 C39 1.497(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Sb F3 1.851(2) . ?
Sb F2 1.8629(15) . ?
Sb F6 1.8651(15) . ?
Sb F1 1.8721(16) . ?
Sb F5 1.8735(19) . ?
Sb F4 1.8743(14) . ?
C1S Cl2S 0.58(2) 2_567 ?
C1S Cl2S 1.82(2) . ?
C1S Cl1S 1.90(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl1S Cl2S 1.706(7) 2_567 ?
Cl2S Cl2S 1.542(12) 2_567 ?

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 P 163.15(5) . . ?
N1 Pd Cl 101.86(5) . . ?
P Pd Cl 94.991(19) . . ?
N1 Pd C6 32.96(6) . . ?
P Pd C6 130.22(5) . . ?
Cl Pd C6 134.70(5) . . ?
N1 Pd Fe 80.53(5) . . ?
P Pd Fe 82.632(15) . . ?
Cl Pd Fe 176.806(14) . . ?
C6 Pd Fe 47.59(5) . . ?
C9 Fe C8 40.66(12) . . ?
C9 Fe C4 92.23(9) . . ?
C8 Fe C4 108.37(10) . . ?
C9 Fe C5 116.35(10) . . ?
C8 Fe C5 147.20(10) . . ?
C4 Fe C5 40.28(8) . . ?
C9 Fe C3 104.97(9) . . ?
C8 Fe C3 93.24(9) . . ?
C4 Fe C3 40.35(9) . . ?
C5 Fe C3 67.93(9) . . ?
C9 Fe C10 39.99(9) . . ?
C8 Fe C10 67.76(10) . . ?
C4 Fe C10 113.47(9) . . ?
C5 Fe C10 110.74(9) . . ?
C3 Fe C10 142.58(9) . . ?
C9 Fe C7 67.76(11) . . ?
C8 Fe C7 39.98(10) . . ?
C4 Fe C7 147.34(9) . . ?
C5 Fe C7 172.38(9) . . ?
C3 Fe C7 118.03(9) . . ?
C10 Fe C7 67.84(9) . . ?
C9 Fe C2 142.56(9) . . ?
C8 Fe C2 114.49(10) . . ?
C4 Fe C2 67.35(9) . . ?
C5 Fe C2 68.17(8) . . ?
C3 Fe C2 39.55(9) . . ?
C10 Fe C2 177.42(9) . . ?
C7 Fe C2 112.91(9) . . ?
C9 Fe C1 156.31(10) . . ?
C8 Fe C1 154.35(9) . . ?
C4 Fe C1 66.68(8) . . ?
C5 Fe C1 40.23(8) . . ?
C3 Fe C1 66.38(8) . . ?
C10 Fe C1 137.85(9) . . ?
C7 Fe C1 135.92(9) . . ?
C2 Fe C1 39.88(8) . . ?
C9 Fe C6 66.07(9) . . ?
C8 Fe C6 66.07(8) . . ?
C4 Fe C6 153.03(9) . . ?
C5 Fe C6 134.78(8) . . ?
C3 Fe C6 157.23(9) . . ?
C10 Fe C6 39.55(9) . . ?
C7 Fe C6 39.58(8) . . ?
C2 Fe C6 139.58(9) . . ?
C1 Fe C6 129.88(8) . . ?
C9 Fe Pd 123.45(7) . . ?
C8 Fe Pd 120.93(7) . . ?
C4 Fe Pd 130.66(6) . . ?
C5 Fe Pd 90.77(6) . . ?
C3 Fe Pd 131.52(6) . . ?
C10 Fe Pd 85.10(6) . . ?
C7 Fe Pd 81.67(6) . . ?
C2 Fe Pd 92.55(6) . . ?
C1 Fe Pd 69.57(5) . . ?
C6 Fe Pd 60.34(5) . . ?
C1 P C17 109.55(10) . . ?
C1 P C11 106.87(9) . . ?
C17 P C11 107.18(9) . . ?
C1 P Pd 91.65(6) . . ?
C17 P Pd 120.58(7) . . ?
C11 P Pd 118.80(7) . . ?
C23 N1 C6 122.38(18) . . ?
C23 N1 Pd 129.32(14) . . ?
C6 N1 Pd 92.79(11) . . ?
C23 N2 C24 126.10(17) . . ?
C23 N2 H2N 116.1 . . ?
C24 N2 H2N 117.2 . . ?
C23 N3 C32 125.02(18) . . ?
C23 N3 H3N 116.1 . . ?
C32 N3 H3N 116.0 . . ?
C2 C1 C5 107.85(18) . . ?
C2 C1 P 123.37(16) . . ?
C5 C1 P 126.57(16) . . ?
C2 C1 Fe 68.73(11) . . ?
C5 C1 Fe 67.56(11) . . ?
P C1 Fe 115.98(10) . . ?
C3 C2 C1 107.68(19) . . ?
C3 C2 Fe 69.51(12) . . ?
C1 C2 Fe 71.39(11) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 124.5 . . ?
C2 C3 C4 108.55(19) . . ?
C2 C3 Fe 70.94(12) . . ?
C4 C3 Fe 69.20(12) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 125.7 . . ?
C5 C4 C3 108.79(19) . . ?
C5 C4 Fe 70.18(12) . . ?
C3 C4 Fe 70.45(12) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 125.3 . . ?
C4 C5 C1 106.95(19) . . ?
C4 C5 Fe 69.54(12) . . ?
C1 C5 Fe 72.21(11) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 123.4 . . ?
N1 C6 C10 126.6(2) . . ?
N1 C6 C7 125.2(2) . . ?
C10 C6 C7 107.93(19) . . ?
N1 C6 Fe 126.25(13) . . ?
C10 C6 Fe 67.27(11) . . ?
C7 C6 Fe 67.47(11) . . ?
N1 C6 Pd 54.25(9) . . ?
C10 C6 Pd 110.54(13) . . ?
C7 C6 Pd 104.92(14) . . ?
Fe C6 Pd 72.07(6) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 Fe 68.55(13) . . ?
C6 C7 Fe 72.95(12) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 123.7 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 71.47(12) . . ?
C9 C8 Fe 69.62(13) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 124.8 . . ?
C10 C9 C8 108.6(2) . . ?
C10 C9 Fe 71.31(12) . . ?
C8 C9 Fe 69.73(13) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe C9 H9 124.9 . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 Fe 68.70(13) . . ?
C6 C10 Fe 73.17(12) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 123.4 . . ?
C16 C11 C12 119.99(19) . . ?
C16 C11 P 119.23(15) . . ?
C12 C11 P 120.65(15) . . ?
C13 C12 C11 119.74(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 120.0(2) . . ?
C22 C17 P 122.44(17) . . ?
C18 C17 P 117.52(17) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
N1 C23 N2 117.89(18) . . ?
N1 C23 N3 123.12(18) . . ?
N2 C23 N3 118.93(18) . . ?
C29 C24 C25 122.43(19) . . ?
C29 C24 N2 119.30(19) . . ?
C25 C24 N2 118.08(18) . . ?
C26 C25 C24 117.78(19) . . ?
C26 C25 C30 121.3(2) . . ?
C24 C25 C30 120.95(19) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.5(2) . . ?
C24 C29 C31 122.3(2) . . ?
C28 C29 C31 120.2(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 122.4(2) . . ?
C37 C32 N3 119.7(2) . . ?
C33 C32 N3 117.8(2) . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C38 120.4(3) . . ?
C32 C33 C38 121.6(2) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.5(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 117.0(3) . . ?
C32 C37 C39 122.6(2) . . ?
C36 C37 C39 120.4(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F3 Sb F2 91.38(11) . . ?
F3 Sb F6 90.72(9) . . ?
F2 Sb F6 89.51(7) . . ?
F3 Sb F1 90.88(11) . . ?
F2 Sb F1 91.45(7) . . ?
F6 Sb F1 178.12(9) . . ?
F3 Sb F5 179.24(9) . . ?
F2 Sb F5 89.30(10) . . ?
F6 Sb F5 89.64(10) . . ?
F1 Sb F5 88.76(11) . . ?
F3 Sb F4 89.53(9) . . ?
F2 Sb F4 179.08(9) . . ?
F6 Sb F4 90.32(7) . . ?
F1 Sb F4 88.70(7) . . ?
F5 Sb F4 89.79(9) . . ?
Cl2S C1S Cl2S 53(3) 2_567 . ?
Cl2S C1S Cl1S 62(3) 2_567 . ?
Cl2S C1S Cl1S 102.8(13) . . ?
Cl2S C1S H1S1 153.4 2_567 . ?
Cl2S C1S H1S1 110.5 . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S2 97.1 2_567 . ?
Cl2S C1S H1S2 112.5 . . ?
Cl1S C1S H1S2 111.9 . . ?
H1S1 C1S H1S2 109.1 . . ?
Cl2S Cl1S C1S 17.5(7) 2_567 . ?
C1S Cl2S Cl2S 110(3) 2_567 2_567 ?
C1S Cl2S Cl1S 100(3) 2_567 2_567 ?
Cl2S Cl2S Cl1S 127.0(6) 2_567 2_567 ?
C1S Cl2S C1S 127(3) 2_567 . ?
Cl2S Cl2S C1S 17.3(7) 2_567 . ?
Cl1S Cl2S C1S 116.9(9) 2_567 . ?
C1S Cl2S H1S2 55(3) 2_567 2_567 ?
Cl2S Cl2S H1S2 120.0(17) 2_567 2_567 ?
Cl1S Cl2S H1S2 113.0(15) 2_567 2_567 ?
C1S Cl2S H1S2 127.3(12) . 2_567 ?

_refine_diff_density_max         1.489
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_ob159b
_database_code_depnum_ccdc_archive 'CCDC 1985910'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 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 H34 Cl2 Fe N3 P Pd'
_chemical_formula_sum            'C29 H34 Cl2 Fe N3 P Pd'
_chemical_formula_weight         688.71

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.2176(5)
_cell_length_b                   13.0451(4)
_cell_length_c                   16.9643(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.462(2)
_cell_angle_gamma                90
_cell_volume                     2893.22(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9126
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.62

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1400

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95
_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            66149
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.205
_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             6626
_reflns_number_gt                5709
_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)+(0.0215P)²+3.3786P] 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         6626
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Pd Pd 0.35026(2) 0.37212(2) 0.63770(2) 0.01281(4) Uani 1 1 d . . . . .
Cl1 Cl 0.36533(4) 0.43620(4) 0.76956(3) 0.02216(11) Uani 1 1 d . . . . .
Cl2 Cl 0.34776(4) 0.53613(4) 0.58994(3) 0.01875(10) Uani 1 1 d . . . . .
Fe Fe 0.54380(2) 0.17032(2) 0.59975(2) 0.01434(7) Uani 1 1 d . . . . .
P P 0.34209(4) 0.30541(4) 0.51327(3) 0.01323(10) Uani 1 1 d . . . . .
N1 N 0.36442(13) 0.22935(12) 0.68762(10) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.19473(13) 0.21677(14) 0.69800(11) 0.0192(4) Uani 1 1 d . . . . .
H2N H 0.1933 0.2438 0.6520 0.023 Uiso 1 1 d R U . . .
N3 N 0.31070(13) 0.13278(14) 0.79182(10) 0.0207(4) Uani 1 1 d . . . . .
H3N H 0.2578 0.0994 0.8057 0.025 Uiso 1 1 d R U . . .
C1 C 0.46261(15) 0.24558(15) 0.50668(11) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.55920(15) 0.29528(16) 0.53106(12) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.5688 0.3638 0.5496 0.021 Uiso 1 1 calc R U . . .
C3 C 0.63772(16) 0.22376(17) 0.52243(13) 0.0224(5) Uani 1 1 d . . . . .
H3 H 0.7092 0.2365 0.5338 0.027 Uiso 1 1 calc R U . . .
C4 C 0.59160(17) 0.13029(17) 0.49403(13) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.6269 0.0695 0.4838 0.027 Uiso 1 1 calc R U . . .
C5 C 0.48365(16) 0.14262(16) 0.48344(12) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.4343 0.0920 0.4645 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46077(15) 0.18073(15) 0.69279(11) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.55736(16) 0.23017(17) 0.71146(12) 0.0190(4) Uani 1 1 d . . . . .
H7 H 0.5681 0.3005 0.7247 0.023 Uiso 1 1 calc R U . . .
C8 C 0.63494(16) 0.15580(18) 0.70679(13) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.7066 0.1676 0.7169 0.029 Uiso 1 1 calc R U . . .
C9 C 0.58635(17) 0.06060(17) 0.68438(13) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.6201 -0.0022 0.6769 0.026 Uiso 1 1 calc R U . . .
C10 C 0.47849(16) 0.07573(16) 0.67511(12) 0.0179(4) Uani 1 1 d . . . . .
H10 H 0.4276 0.0252 0.6599 0.021 Uiso 1 1 calc R U . . .
C11 C 0.32172(15) 0.39605(15) 0.43112(12) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.23573(16) 0.46037(17) 0.42272(13) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.1880 0.4555 0.4593 0.026 Uiso 1 1 calc R U . . .
C13 C 0.22041(18) 0.53101(17) 0.36113(14) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.1616 0.5737 0.3551 0.032 Uiso 1 1 calc R U . . .
C14 C 0.29031(18) 0.53956(17) 0.30848(14) 0.0269(5) Uani 1 1 d . . . . .
H14 H 0.2796 0.5885 0.2666 0.032 Uiso 1 1 calc R U . . .
C15 C 0.37554(18) 0.47752(18) 0.31638(14) 0.0254(5) Uani 1 1 d . . . . .
H15 H 0.4236 0.4840 0.2802 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39121(16) 0.40533(17) 0.37749(12) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.4497 0.3622 0.3825 0.024 Uiso 1 1 calc R U . . .
C17 C 0.24639(15) 0.20551(15) 0.48536(12) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.24544(16) 0.11839(16) 0.53308(13) 0.0203(4) Uani 1 1 d . . . . .
H18 H 0.2953 0.1115 0.5792 0.024 Uiso 1 1 calc R U . . .
C19 C 0.17306(17) 0.04159(17) 0.51455(14) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.1731 -0.0170 0.5479 0.030 Uiso 1 1 calc R U . . .
C20 C 0.10066(18) 0.05118(19) 0.44693(14) 0.0284(5) Uani 1 1 d . . . . .
H20 H 0.0511 -0.0011 0.4336 0.034 Uiso 1 1 calc R U . . .
C21 C 0.10061(19) 0.1366(2) 0.39895(15) 0.0320(6) Uani 1 1 d . . . . .
H21 H 0.0507 0.1430 0.3528 0.038 Uiso 1 1 calc R U . . .
C22 C 0.17312(17) 0.21350(18) 0.41767(14) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.1727 0.2718 0.3841 0.031 Uiso 1 1 calc R U . . .
C23 C 0.29193(15) 0.19326(15) 0.72752(12) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.10448(16) 0.21318(17) 0.73896(14) 0.0224(5) Uani 1 1 d . . . . .
H24 H 0.1042 0.1464 0.7678 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1059(2) 0.2992(2) 0.79839(16) 0.0366(6) Uani 1 1 d . . . . .
H25A H 0.1655 0.2915 0.8398 0.055 Uiso 1 1 calc R U . . .
H25B H 0.0432 0.2970 0.8228 0.055 Uiso 1 1 calc R U . . .
H25C H 0.1100 0.3650 0.7712 0.055 Uiso 1 1 calc R U . . .
C26 C 0.01110(19) 0.2178(2) 0.67534(17) 0.0383(6) Uani 1 1 d . . . . .
H26A H 0.0110 0.2828 0.6463 0.058 Uiso 1 1 calc R U . . .
H26B H -0.0509 0.2132 0.7005 0.058 Uiso 1 1 calc R U . . .
H26C H 0.0129 0.1606 0.6382 0.058 Uiso 1 1 calc R U . . .
C27 C 0.40096(16) 0.13849(19) 0.85391(13) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.4576 0.1724 0.8306 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3780(2) 0.2026(2) 0.92426(15) 0.0364(6) Uani 1 1 d . . . . .
H28A H 0.3598 0.2725 0.9062 0.055 Uiso 1 1 calc R U . . .
H28B H 0.4386 0.2047 0.9652 0.055 Uiso 1 1 calc R U . . .
H28C H 0.3208 0.1720 0.9467 0.055 Uiso 1 1 calc R U . . .
C29 C 0.43466(19) 0.0307(2) 0.87893(15) 0.0348(6) Uani 1 1 d . . . . .
H29A H 0.3782 -0.0055 0.8984 0.052 Uiso 1 1 calc R U . . .
H29B H 0.4934 0.0340 0.9215 0.052 Uiso 1 1 calc R U . . .
H29C H 0.4542 -0.0062 0.8331 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.0432(16) . ?
Pd P 2.2710(5) . ?
Pd Cl2 2.2863(5) . ?
Pd Cl1 2.3687(5) . ?
Fe C1 2.0273(19) . ?
Fe C2 2.031(2) . ?
Fe C7 2.033(2) . ?
Fe C8 2.035(2) . ?
Fe C9 2.047(2) . ?
Fe C5 2.048(2) . ?
Fe C4 2.055(2) . ?
Fe C6 2.055(2) . ?
Fe C3 2.056(2) . ?
Fe C10 2.056(2) . ?
P C1 1.792(2) . ?
P C11 1.817(2) . ?
P C17 1.829(2) . ?
N1 C23 1.337(3) . ?
N1 C6 1.414(3) . ?
N2 C23 1.344(3) . ?
N2 C24 1.467(3) . ?
N2 H2N 0.8533 . ?
N3 C23 1.340(3) . ?
N3 C27 1.473(3) . ?
N3 H3N 0.8840 . ?
C1 C2 1.437(3) . ?
C1 C5 1.438(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.424(3) . ?
C6 C10 1.429(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.390(3) . ?
C11 C12 1.403(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(3) . ?
C17 C18 1.396(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.506(3) . ?
C24 C26 1.517(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 C29 1.517(3) . ?
C27 C28 1.524(3) . ?
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 Pd P 91.43(5) . . ?
N1 Pd Cl2 174.63(5) . . ?
P Pd Cl2 91.887(19) . . ?
N1 Pd Cl1 86.58(5) . . ?
P Pd Cl1 177.245(19) . . ?
Cl2 Pd Cl1 89.959(18) . . ?
C1 Fe C2 41.48(8) . . ?
C1 Fe C7 120.26(8) . . ?
C2 Fe C7 102.95(9) . . ?
C1 Fe C8 156.37(9) . . ?
C2 Fe C8 119.37(9) . . ?
C7 Fe C8 40.93(9) . . ?
C1 Fe C9 160.80(9) . . ?
C2 Fe C9 157.41(9) . . ?
C7 Fe C9 68.73(9) . . ?
C8 Fe C9 40.84(9) . . ?
C1 Fe C5 41.33(8) . . ?
C2 Fe C5 69.29(8) . . ?
C7 Fe C5 159.12(8) . . ?
C8 Fe C5 159.76(9) . . ?
C9 Fe C5 125.46(9) . . ?
C1 Fe C4 68.82(8) . . ?
C2 Fe C4 68.50(9) . . ?
C7 Fe C4 156.21(9) . . ?
C8 Fe C4 122.52(9) . . ?
C9 Fe C4 110.28(9) . . ?
C5 Fe C4 40.52(8) . . ?
C1 Fe C6 106.55(8) . . ?
C2 Fe C6 119.83(8) . . ?
C7 Fe C6 40.76(8) . . ?
C8 Fe C6 68.51(8) . . ?
C9 Fe C6 68.29(8) . . ?
C5 Fe C6 125.17(8) . . ?
C4 Fe C6 162.68(9) . . ?
C1 Fe C3 68.84(8) . . ?
C2 Fe C3 40.62(8) . . ?
C7 Fe C3 119.07(9) . . ?
C8 Fe C3 105.50(9) . . ?
C9 Fe C3 123.74(9) . . ?
C5 Fe C3 68.31(9) . . ?
C4 Fe C3 40.29(9) . . ?
C6 Fe C3 155.28(9) . . ?
C1 Fe C10 123.53(8) . . ?
C2 Fe C10 157.67(8) . . ?
C7 Fe C10 68.80(8) . . ?
C8 Fe C10 68.70(9) . . ?
C9 Fe C10 40.64(8) . . ?
C5 Fe C10 110.74(8) . . ?
C4 Fe C10 126.97(9) . . ?
C6 Fe C10 40.67(8) . . ?
C3 Fe C10 161.52(8) . . ?
C1 P C11 105.56(9) . . ?
C1 P C17 105.11(9) . . ?
C11 P C17 104.26(9) . . ?
C1 P Pd 107.68(7) . . ?
C11 P Pd 116.42(7) . . ?
C17 P Pd 116.75(7) . . ?
C23 N1 C6 121.10(17) . . ?
C23 N1 Pd 120.13(13) . . ?
C6 N1 Pd 117.47(12) . . ?
C23 N2 C24 127.99(18) . . ?
C23 N2 H2N 109.0 . . ?
C24 N2 H2N 122.4 . . ?
C23 N3 C27 125.88(18) . . ?
C23 N3 H3N 116.6 . . ?
C27 N3 H3N 115.0 . . ?
C2 C1 C5 107.49(17) . . ?
C2 C1 P 123.07(15) . . ?
C5 C1 P 129.29(15) . . ?
C2 C1 Fe 69.41(11) . . ?
C5 C1 Fe 70.10(11) . . ?
P C1 Fe 122.40(10) . . ?
C3 C2 C1 107.81(18) . . ?
C3 C2 Fe 70.62(12) . . ?
C1 C2 Fe 69.11(11) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 108.46(19) . . ?
C4 C3 Fe 69.81(12) . . ?
C2 C3 Fe 68.76(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.2 . . ?
C3 C4 C5 108.64(19) . . ?
C3 C4 Fe 69.90(12) . . ?
C5 C4 Fe 69.48(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.59(19) . . ?
C4 C5 Fe 70.00(12) . . ?
C1 C5 Fe 68.56(11) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.8 . . ?
N1 C6 C7 125.50(18) . . ?
N1 C6 C10 126.23(18) . . ?
C7 C6 C10 108.15(18) . . ?
N1 C6 Fe 124.05(13) . . ?
C7 C6 Fe 68.78(11) . . ?
C10 C6 Fe 69.69(11) . . ?
C8 C7 C6 107.99(19) . . ?
C8 C7 Fe 69.60(12) . . ?
C6 C7 Fe 70.47(11) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 125.5 . . ?
C7 C8 C9 108.02(19) . . ?
C7 C8 Fe 69.47(12) . . ?
C9 C8 Fe 70.03(12) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.26(19) . . ?
C8 C9 Fe 69.14(12) . . ?
C10 C9 Fe 70.03(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.57(18) . . ?
C9 C10 Fe 69.32(12) . . ?
C6 C10 Fe 69.64(11) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.4 . . ?
C16 C11 C12 119.00(19) . . ?
C16 C11 P 121.40(16) . . ?
C12 C11 P 119.57(16) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.4(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 118.32(19) . . ?
C22 C17 P 122.04(16) . . ?
C18 C17 P 119.64(16) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N1 C23 N3 123.98(19) . . ?
N1 C23 N2 116.61(18) . . ?
N3 C23 N2 119.35(18) . . ?
N2 C24 C25 111.24(19) . . ?
N2 C24 C26 107.16(19) . . ?
C25 C24 C26 112.0(2) . . ?
N2 C24 H24 108.8 . . ?
C25 C24 H24 108.8 . . ?
C26 C24 H24 108.8 . . ?
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 C29 109.08(19) . . ?
N3 C27 C28 110.74(19) . . ?
C29 C27 C28 112.0(2) . . ?
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         0.858
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_ob175b
_database_code_depnum_ccdc_archive 'CCDC 1985912'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 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 Cl Fe N3 P Pd, F6 Sb'
_chemical_formula_sum            'C29 H34 Cl F6 Fe N3 P Pd Sb'
_chemical_formula_weight         889.01

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

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

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

_cell_length_a                   16.6294(3)
_cell_length_b                   10.3070(2)
_cell_length_c                   20.8488(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.7200(10)
_cell_angle_gamma                90
_cell_volume                     3439.81(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1752

_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.47
_exptl_absorpt_coefficient_mu    1.893
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.470
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.47
_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            31019
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.083
_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             7899
_reflns_number_gt                7428
_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 v2016.11.0.2'
_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)+(0.0202P)²+5.0333P] 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         7899
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Pd Pd 0.30528(2) 0.24917(2) 0.64379(2) 0.01490(4) Uani 1 1 d . . . . .
Fe Fe 0.15891(2) 0.17575(3) 0.67187(2) 0.01513(6) Uani 1 1 d . . . . .
P P 0.21834(3) 0.26637(5) 0.54405(3) 0.01596(10) Uani 1 1 d . . . . .
Cl Cl 0.42386(3) 0.32402(6) 0.61176(3) 0.02569(11) Uani 1 1 d . . . . .
N1 N 0.35709(11) 0.20727(19) 0.74430(8) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.48036(13) 0.1204(3) 0.73463(11) 0.0402(6) Uani 1 1 d . . . . .
H2N H 0.469728 0.168623 0.699977 0.048 Uiso 1 1 d R U . . .
N3 N 0.43260(13) 0.0588(2) 0.82402(10) 0.0360(5) Uani 1 1 d . . . . .
H3N H 0.477295 0.005293 0.835379 0.043 Uiso 1 1 d R U . . .
C1 C 0.12886(12) 0.2164(2) 0.56850(10) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.08206(13) 0.2981(2) 0.60078(11) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.083405 0.390204 0.602310 0.026 Uiso 1 1 calc R U . . .
C3 C 0.03353(13) 0.2164(2) 0.62991(12) 0.0259(5) Uani 1 1 d . . . . .
H3 H -0.004533 0.244466 0.653765 0.031 Uiso 1 1 calc R U . . .
C4 C 0.05114(13) 0.0846(2) 0.61756(11) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.026568 0.010394 0.631576 0.030 Uiso 1 1 calc R U . . .
C5 C 0.11137(13) 0.0833(2) 0.58092(10) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.135714 0.008616 0.567106 0.025 Uiso 1 1 calc R U . . .
C6 C 0.27803(12) 0.1774(2) 0.74901(10) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.21962(13) 0.2728(2) 0.75985(10) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.227704 0.364136 0.762060 0.024 Uiso 1 1 calc R U . . .
C8 C 0.14838(14) 0.2061(2) 0.76658(11) 0.0234(4) Uani 1 1 d . . . . .
H8 H 0.101399 0.244422 0.776827 0.028 Uiso 1 1 calc R U . . .
C9 C 0.15871(14) 0.0713(2) 0.75541(11) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.119726 0.004726 0.756821 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23689(14) 0.0536(2) 0.74186(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.258297 -0.025733 0.730153 0.025 Uiso 1 1 calc R U . . .
C11 C 0.19970(13) 0.4258(2) 0.50741(10) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.16028(17) 0.4450(3) 0.44049(12) 0.0323(5) Uani 1 1 d . . . . .
H12 H 0.143359 0.372591 0.411821 0.039 Uiso 1 1 calc R U . . .
C13 C 0.14557(19) 0.5697(3) 0.41539(13) 0.0387(6) Uani 1 1 d . . . . .
H13 H 0.118590 0.582498 0.369477 0.046 Uiso 1 1 calc R U . . .
C14 C 0.16970(17) 0.6748(2) 0.45643(14) 0.0349(6) Uani 1 1 d . . . . .
H14 H 0.159358 0.760123 0.438895 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2089(2) 0.6568(3) 0.52309(15) 0.0459(7) Uani 1 1 d . . . . .
H15 H 0.225082 0.729668 0.551594 0.055 Uiso 1 1 calc R U . . .
C16 C 0.22482(19) 0.5322(3) 0.54851(13) 0.0383(6) Uani 1 1 d . . . . .
H16 H 0.253013 0.519793 0.594229 0.046 Uiso 1 1 calc R U . . .
C17 C 0.22965(14) 0.1504(2) 0.48211(10) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.30795(16) 0.0979(3) 0.48600(14) 0.0370(6) Uani 1 1 d . . . . .
H18 H 0.355369 0.124930 0.520160 0.044 Uiso 1 1 calc R U . . .
C19 C 0.31635(18) 0.0056(3) 0.43956(16) 0.0472(8) Uani 1 1 d . . . . .
H19 H 0.369539 -0.031357 0.442394 0.057 Uiso 1 1 calc R U . . .
C20 C 0.24739(18) -0.0327(3) 0.38917(13) 0.0379(6) Uani 1 1 d . . . . .
H20 H 0.253721 -0.094869 0.357230 0.045 Uiso 1 1 calc R U . . .
C21 C 0.17011(16) 0.0185(2) 0.38518(12) 0.0287(5) Uani 1 1 d . . . . .
H21 H 0.123048 -0.008215 0.350608 0.034 Uiso 1 1 calc R U . . .
C22 C 0.16064(15) 0.1097(2) 0.43177(11) 0.0256(5) Uani 1 1 d . . . . .
H22 H 0.106948 0.144419 0.429262 0.031 Uiso 1 1 calc R U . . .
C23 C 0.42249(14) 0.1282(3) 0.76820(11) 0.0267(5) Uani 1 1 d . . . . .
C24 C 0.5714(2) 0.0979(4) 0.76421(18) 0.0646(12) Uani 1 1 d . . . . .
H24 H 0.578704 0.025102 0.796975 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6050(3) 0.0551(6) 0.7060(3) 0.101(2) Uani 1 1 d . . . . .
H25A H 0.569306 -0.013688 0.680860 0.151 Uiso 1 1 calc R U . . .
H25B H 0.662110 0.022285 0.723245 0.151 Uiso 1 1 calc R U . . .
H25C H 0.605096 0.129233 0.676569 0.151 Uiso 1 1 calc R U . . .
C26 C 0.6133(2) 0.2167(6) 0.7997(3) 0.106(2) Uani 1 1 d . . . . .
H26A H 0.604591 0.289698 0.768394 0.159 Uiso 1 1 calc R U . . .
H26B H 0.673256 0.200330 0.817300 0.159 Uiso 1 1 calc R U . . .
H26C H 0.589285 0.237790 0.836468 0.159 Uiso 1 1 calc R U . . .
C27 C 0.39679(18) 0.0869(4) 0.88009(13) 0.0511(9) Uani 1 1 d . . . . .
H27 H 0.347174 0.144777 0.863879 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4619(3) 0.1574(5) 0.93397(16) 0.0765(14) Uani 1 1 d . . . . .
H28A H 0.512263 0.103808 0.948146 0.115 Uiso 1 1 calc R U . . .
H28B H 0.439573 0.173843 0.972166 0.115 Uiso 1 1 calc R U . . .
H28C H 0.475815 0.240086 0.916397 0.115 Uiso 1 1 calc R U . . .
C29 C 0.3684(2) -0.0393(5) 0.90441(19) 0.0771(15) Uani 1 1 d . . . . .
H29A H 0.326761 -0.080939 0.867801 0.116 Uiso 1 1 calc R U . . .
H29B H 0.343690 -0.021320 0.941132 0.116 Uiso 1 1 calc R U . . .
H29C H 0.416527 -0.097184 0.920022 0.116 Uiso 1 1 calc R U . . .
Sb Sb 0.09531(2) 0.68438(2) 0.69276(2) 0.02223(4) Uani 1 1 d . . . . .
F1 F 0.04467(13) 0.62284(19) 0.60772(9) 0.0590(5) Uani 1 1 d . . . . .
F2 F 0.01121(10) 0.80990(16) 0.68307(10) 0.0516(5) Uani 1 1 d . . . . .
F3 F 0.15820(9) 0.80243(14) 0.65853(8) 0.0365(3) Uani 1 1 d . . . . .
F4 F 0.18010(10) 0.56092(15) 0.70373(10) 0.0470(4) Uani 1 1 d . . . . .
F5 F 0.03215(11) 0.56828(18) 0.72841(11) 0.0561(5) Uani 1 1 d . . . . .
F6 F 0.14397(15) 0.74690(18) 0.77830(9) 0.0624(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
Pd N1 2.0837(17) . ?
Pd P 2.1947(5) . ?
Pd Cl 2.3756(5) . ?
Pd C6 2.4704(19) . ?
Pd Fe 2.7591(3) . ?
Fe C9 2.048(2) . ?
Fe C8 2.053(2) . ?
Fe C4 2.068(2) . ?
Fe C3 2.074(2) . ?
Fe C5 2.078(2) . ?
Fe C10 2.090(2) . ?
Fe C7 2.093(2) . ?
Fe C2 2.096(2) . ?
Fe C1 2.118(2) . ?
Fe C6 2.187(2) . ?
P C1 1.775(2) . ?
P C11 1.803(2) . ?
P C17 1.807(2) . ?
N1 C23 1.342(3) . ?
N1 C6 1.379(3) . ?
N2 C23 1.337(3) . ?
N2 C24 1.490(4) . ?
N2 H2N 0.8548 . ?
N3 C23 1.337(3) . ?
N3 C27 1.477(3) . ?
N3 H3N 0.9040 . ?
C1 C2 1.432(3) . ?
C1 C5 1.440(3) . ?
C2 C3 1.412(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.385(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C26 1.501(7) . ?
C24 C25 1.533(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 1.518(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 . ?
Sb F1 1.8564(17) . ?
Sb F6 1.8623(18) . ?
Sb F4 1.8668(15) . ?
Sb F3 1.8677(14) . ?
Sb F5 1.8736(16) . ?
Sb F2 1.8755(15) . ?

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 P 163.01(5) . . ?
N1 Pd Cl 101.62(5) . . ?
P Pd Cl 95.238(19) . . ?
N1 Pd C6 33.93(7) . . ?
P Pd C6 129.29(5) . . ?
Cl Pd C6 135.46(5) . . ?
N1 Pd Fe 82.99(5) . . ?
P Pd Fe 80.249(15) . . ?
Cl Pd Fe 174.849(16) . . ?
C6 Pd Fe 49.07(5) . . ?
C9 Fe C8 40.72(9) . . ?
C9 Fe C4 91.50(9) . . ?
C8 Fe C4 107.99(9) . . ?
C9 Fe C3 103.41(9) . . ?
C8 Fe C3 92.12(9) . . ?
C4 Fe C3 40.31(9) . . ?
C9 Fe C5 116.56(9) . . ?
C8 Fe C5 146.85(9) . . ?
C4 Fe C5 39.91(9) . . ?
C3 Fe C5 67.48(9) . . ?
C9 Fe C10 39.97(9) . . ?
C8 Fe C10 67.59(9) . . ?
C4 Fe C10 112.98(9) . . ?
C3 Fe C10 141.16(9) . . ?
C5 Fe C10 111.81(9) . . ?
C9 Fe C7 67.52(9) . . ?
C8 Fe C7 39.72(8) . . ?
C4 Fe C7 146.89(9) . . ?
C3 Fe C7 117.67(9) . . ?
C5 Fe C7 173.20(8) . . ?
C10 Fe C7 67.38(9) . . ?
C9 Fe C2 140.93(9) . . ?
C8 Fe C2 113.20(9) . . ?
C4 Fe C2 67.30(9) . . ?
C3 Fe C2 39.59(9) . . ?
C5 Fe C2 67.81(9) . . ?
C10 Fe C2 179.09(9) . . ?
C7 Fe C2 112.89(9) . . ?
C9 Fe C1 156.18(9) . . ?
C8 Fe C1 152.93(9) . . ?
C4 Fe C1 66.55(8) . . ?
C3 Fe C1 66.28(9) . . ?
C5 Fe C1 40.13(8) . . ?
C10 Fe C1 139.46(8) . . ?
C7 Fe C1 136.22(9) . . ?
C2 Fe C1 39.74(8) . . ?
C9 Fe C6 65.71(8) . . ?
C8 Fe C6 65.66(8) . . ?
C4 Fe C6 152.13(9) . . ?
C3 Fe C6 156.27(9) . . ?
C5 Fe C6 136.01(8) . . ?
C10 Fe C6 39.15(8) . . ?
C7 Fe C6 39.31(8) . . ?
C2 Fe C6 140.56(9) . . ?
C1 Fe C6 131.57(8) . . ?
C9 Fe Pd 121.96(6) . . ?
C8 Fe Pd 118.18(6) . . ?
C4 Fe Pd 133.78(7) . . ?
C3 Fe Pd 134.36(7) . . ?
C5 Fe Pd 94.10(6) . . ?
C10 Fe Pd 84.09(6) . . ?
C7 Fe Pd 79.11(6) . . ?
C2 Fe Pd 95.10(6) . . ?
C1 Fe Pd 73.05(6) . . ?
C6 Fe Pd 58.57(5) . . ?
C1 P C11 108.96(10) . . ?
C1 P C17 105.72(10) . . ?
C11 P C17 109.84(10) . . ?
C1 P Pd 95.32(7) . . ?
C11 P Pd 117.94(7) . . ?
C17 P Pd 117.03(7) . . ?
C23 N1 C6 122.0(2) . . ?
C23 N1 Pd 124.88(14) . . ?
C6 N1 Pd 88.59(12) . . ?
C23 N2 C24 126.0(2) . . ?
C23 N2 H2N 113.2 . . ?
C24 N2 H2N 113.2 . . ?
C23 N3 C27 127.0(2) . . ?
C23 N3 H3N 117.1 . . ?
C27 N3 H3N 113.0 . . ?
C2 C1 C5 108.28(18) . . ?
C2 C1 P 124.66(16) . . ?
C5 C1 P 123.64(16) . . ?
C2 C1 Fe 69.31(12) . . ?
C5 C1 Fe 68.42(12) . . ?
P C1 Fe 111.38(10) . . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 Fe 69.34(12) . . ?
C1 C2 Fe 70.95(12) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 125.0 . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 Fe 71.07(12) . . ?
C4 C3 Fe 69.63(12) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 125.2 . . ?
C5 C4 C3 108.45(19) . . ?
C5 C4 Fe 70.41(12) . . ?
C3 C4 Fe 70.05(13) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 125.3 . . ?
C4 C5 C1 107.14(19) . . ?
C4 C5 Fe 69.68(13) . . ?
C1 C5 Fe 71.44(12) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 124.1 . . ?
N1 C6 C10 128.83(19) . . ?
N1 C6 C7 123.7(2) . . ?
C10 C6 C7 107.45(18) . . ?
N1 C6 Fe 129.81(14) . . ?
C10 C6 Fe 66.77(11) . . ?
C7 C6 Fe 66.82(11) . . ?
N1 C6 Pd 57.48(10) . . ?
C10 C6 Pd 111.75(13) . . ?
C7 C6 Pd 103.21(13) . . ?
Fe C6 Pd 72.36(6) . . ?
C8 C7 C6 107.63(19) . . ?
C8 C7 Fe 68.60(12) . . ?
C6 C7 Fe 73.87(12) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe C7 H7 123.0 . . ?
C7 C8 C9 108.50(19) . . ?
C7 C8 Fe 71.68(12) . . ?
C9 C8 Fe 69.46(12) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 124.7 . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe 71.62(12) . . ?
C8 C9 Fe 69.82(12) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 124.4 . . ?
C9 C10 C6 107.61(19) . . ?
C9 C10 Fe 68.41(12) . . ?
C6 C10 Fe 74.07(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 123.0 . . ?
C16 C11 C12 119.4(2) . . ?
C16 C11 P 118.10(17) . . ?
C12 C11 P 122.48(18) . . ?
C13 C12 C11 120.0(2) . . ?
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 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C22 119.6(2) . . ?
C18 C17 P 119.50(18) . . ?
C22 C17 P 120.90(17) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N2 C23 N3 119.0(2) . . ?
N2 C23 N1 117.9(2) . . ?
N3 C23 N1 123.1(2) . . ?
N2 C24 C26 111.1(3) . . ?
N2 C24 C25 105.3(3) . . ?
C26 C24 C25 113.9(4) . . ?
N2 C24 H24 108.8 . . ?
C26 C24 H24 108.8 . . ?
C25 C24 H24 108.8 . . ?
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 C29 109.0(3) . . ?
N3 C27 C28 108.7(3) . . ?
C29 C27 C28 112.8(3) . . ?
N3 C27 H27 108.8 . . ?
C29 C27 H27 108.8 . . ?
C28 C27 H27 108.8 . . ?
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 . . ?
F1 Sb F6 178.83(11) . . ?
F1 Sb F4 90.93(9) . . ?
F6 Sb F4 90.04(9) . . ?
F1 Sb F3 90.78(8) . . ?
F6 Sb F3 89.85(9) . . ?
F4 Sb F3 90.48(7) . . ?
F1 Sb F5 90.15(9) . . ?
F6 Sb F5 89.20(10) . . ?
F4 Sb F5 90.12(8) . . ?
F3 Sb F5 178.88(9) . . ?
F1 Sb F2 90.04(10) . . ?
F6 Sb F2 88.99(10) . . ?
F4 Sb F2 179.01(9) . . ?
F3 Sb F2 89.30(7) . . ?
F5 Sb F2 90.09(7) . . ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.075

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

data_ob408
_database_code_depnum_ccdc_archive 'CCDC 1985909'
_audit_update_record             
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 Fe N3 P'
_chemical_formula_sum            'C39 H38 Fe N3 P'
_chemical_formula_weight         635.54

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

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

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

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

_cell_length_a                   10.1594(5)
_cell_length_b                   12.8169(6)
_cell_length_c                   14.6022(11)
_cell_angle_alpha                115.562(2)
_cell_angle_beta                 96.014(2)
_cell_angle_gamma                106.604(2)
_cell_volume                     1585.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.88
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            22259
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         27.494
_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             7258
_reflns_number_gt                6455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.8496P] 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         7258
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.36148(2) 0.58705(2) 0.65415(2) 0.01286(6) Uani 1 1 d . . . . .
P P 0.18570(4) 0.36582(3) 0.71219(3) 0.01670(8) Uani 1 1 d . . . . .
N1 N 0.32834(13) 0.81917(11) 0.64046(10) 0.0185(2) Uani 1 1 d . . . . .
H1N H 0.416341 0.878048 0.657297 0.022 Uiso 1 1 d R U . . .
N2 N 0.11024(13) 0.80997(12) 0.67578(10) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.29654(13) 1.00338(12) 0.73927(10) 0.0224(3) Uani 1 1 d . . . . .
H3N H 0.240685 1.044081 0.771420 0.027 Uiso 1 1 d R U . . .
C1 C 0.33922(15) 0.50390(13) 0.74727(10) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.46398(15) 0.50145(14) 0.70916(11) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.482019 0.428896 0.667268 0.021 Uiso 1 1 calc R U . . .
C3 C 0.55571(15) 0.62635(14) 0.74500(11) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.645755 0.651615 0.731624 0.022 Uiso 1 1 calc R U . . .
C4 C 0.48893(15) 0.70670(14) 0.80435(11) 0.0178(3) Uani 1 1 d . . . . .
H4 H 0.526303 0.794971 0.837034 0.021 Uiso 1 1 calc R U . . .
C5 C 0.35653(15) 0.63196(13) 0.80624(10) 0.0161(3) Uani 1 1 d . . . . .
H5 H 0.290595 0.661972 0.840849 0.019 Uiso 1 1 calc R U . . .
C6 C 0.30074(15) 0.69083(13) 0.59181(11) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.18014(15) 0.59176(14) 0.57976(11) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.100852 0.599780 0.607444 0.021 Uiso 1 1 calc R U . . .
C8 C 0.19944(16) 0.47766(14) 0.51845(11) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.134134 0.396405 0.496931 0.022 Uiso 1 1 calc R U . . .
C9 C 0.33317(16) 0.50716(14) 0.49546(10) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.373212 0.449123 0.456054 0.022 Uiso 1 1 calc R U . . .
C10 C 0.39707(16) 0.63935(14) 0.54192(11) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.487709 0.684841 0.539899 0.021 Uiso 1 1 calc R U . . .
C11 C 0.23011(16) 0.32413(13) 0.81389(11) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.36738(16) 0.36510(14) 0.87536(12) 0.0205(3) Uani 1 1 d . . . . .
H12 H 0.444782 0.419307 0.866631 0.025 Uiso 1 1 calc R U . . .
C13 C 0.39202(17) 0.32718(14) 0.94959(12) 0.0237(3) Uani 1 1 d . . . . .
H13 H 0.486071 0.355535 0.991100 0.028 Uiso 1 1 calc R U . . .
C14 C 0.28018(17) 0.24844(14) 0.96310(12) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.296931 0.225084 1.015455 0.027 Uiso 1 1 calc R U . . .
C15 C 0.14319(17) 0.20348(14) 0.89998(12) 0.0219(3) Uani 1 1 d . . . . .
H15 H 0.066491 0.147852 0.907981 0.026 Uiso 1 1 calc R U . . .
C16 C 0.11895(16) 0.24020(14) 0.82524(12) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.025615 0.207925 0.781186 0.024 Uiso 1 1 calc R U . . .
C17 C 0.05686(15) 0.43713(13) 0.76135(11) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.06507(15) 0.50277(13) 0.86845(11) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.140632 0.512395 0.919263 0.022 Uiso 1 1 calc R U . . .
C19 C -0.03558(17) 0.55392(14) 0.90138(12) 0.0224(3) Uani 1 1 d . . . . .
H19 H -0.029243 0.597567 0.974331 0.027 Uiso 1 1 calc R U . . .
C20 C -0.14579(17) 0.54139(16) 0.82774(13) 0.0259(3) Uani 1 1 d . . . . .
H20 H -0.215236 0.575933 0.850107 0.031 Uiso 1 1 calc R U . . .
C21 C -0.15381(17) 0.47818(16) 0.72141(13) 0.0260(3) Uani 1 1 d . . . . .
H21 H -0.228067 0.470746 0.670980 0.031 Uiso 1 1 calc R U . . .
C22 C -0.05405(16) 0.42574(15) 0.68827(12) 0.0216(3) Uani 1 1 d . . . . .
H22 H -0.061261 0.381689 0.615209 0.026 Uiso 1 1 calc R U . . .
C23 C 0.23808(15) 0.87541(13) 0.68591(11) 0.0168(3) Uani 1 1 d . . . . .
C24 C 0.01719(15) 0.86448(13) 0.72573(12) 0.0195(3) Uani 1 1 d . . . . .
C25 C 0.00072(16) 0.86535(14) 0.82023(12) 0.0218(3) Uani 1 1 d . . . . .
C26 C -0.10479(18) 0.90192(15) 0.86283(14) 0.0280(3) Uani 1 1 d . . . . .
H26 H -0.117515 0.901348 0.926173 0.034 Uiso 1 1 calc R U . . .
C27 C -0.19168(17) 0.93922(16) 0.81393(15) 0.0312(4) Uani 1 1 d . . . . .
H27 H -0.264034 0.963433 0.843336 0.037 Uiso 1 1 calc R U . . .
C28 C -0.17266(17) 0.94104(15) 0.72230(14) 0.0286(4) Uani 1 1 d . . . . .
H28 H -0.231968 0.967492 0.689576 0.034 Uiso 1 1 calc R U . . .
C29 C -0.06818(17) 0.90486(14) 0.67672(12) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.09796(19) 0.82780(17) 0.87408(14) 0.0312(4) Uani 1 1 d . . . . .
H30A H 0.069401 0.829043 0.936487 0.047 Uiso 1 1 calc R U . . .
H30B H 0.196187 0.886196 0.895287 0.047 Uiso 1 1 calc R U . . .
H30C H 0.091649 0.743675 0.825545 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0461(2) 0.91065(19) 0.57866(13) 0.0371(4) Uani 1 1 d . . . . .
H31A H -0.122833 0.929317 0.550322 0.056 Uiso 1 1 calc R U . . .
H31B H -0.046796 0.830355 0.526206 0.056 Uiso 1 1 calc R U . . .
H31C H 0.045684 0.976051 0.595466 0.056 Uiso 1 1 calc R U . . .
C32 C 0.44028(16) 1.07637(13) 0.75140(12) 0.0206(3) Uani 1 1 d . . . . .
C33 C 0.47075(18) 1.11476(15) 0.67707(13) 0.0273(3) Uani 1 1 d . . . . .
C34 C 0.60970(19) 1.19028(17) 0.69340(15) 0.0334(4) Uani 1 1 d . . . . .
H34 H 0.632303 1.216827 0.643553 0.040 Uiso 1 1 calc R U . . .
C35 C 0.71515(19) 1.22724(17) 0.78080(16) 0.0349(4) Uani 1 1 d . . . . .
H35 H 0.809217 1.279655 0.791164 0.042 Uiso 1 1 calc R U . . .
C36 C 0.68411(17) 1.18810(15) 0.85328(14) 0.0288(4) Uani 1 1 d . . . . .
H36 H 0.757411 1.214033 0.913251 0.035 Uiso 1 1 calc R U . . .
C37 C 0.54734(16) 1.11138(14) 0.83984(12) 0.0215(3) Uani 1 1 d . . . . .
C38 C 0.3549(2) 1.0787(2) 0.58359(15) 0.0403(4) Uani 1 1 d . . . . .
H38A H 0.288282 1.120283 0.607575 0.060 Uiso 1 1 calc R U . . .
H38B H 0.303849 0.988299 0.546779 0.060 Uiso 1 1 calc R U . . .
H38C H 0.397276 1.103924 0.535600 0.060 Uiso 1 1 calc R U . . .
C39 C 0.51328(18) 1.06807(16) 0.91798(13) 0.0283(3) Uani 1 1 d . . . . .
H39A H 0.601417 1.093508 0.969897 0.043 Uiso 1 1 calc R U . . .
H39B H 0.467117 0.977191 0.881298 0.043 Uiso 1 1 calc R U . . .
H39C H 0.449047 1.105222 0.953810 0.043 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 2.0360(14) . ?
Fe C2 2.0425(13) . ?
Fe C10 2.0493(14) . ?
Fe C8 2.0499(14) . ?
Fe C5 2.0501(13) . ?
Fe C4 2.0508(14) . ?
Fe C1 2.0526(13) . ?
Fe C3 2.0529(14) . ?
Fe C7 2.0684(14) . ?
Fe C6 2.0917(13) . ?
P C1 1.8165(15) . ?
P C11 1.8376(14) . ?
P C17 1.8380(15) . ?
N1 C23 1.3760(18) . ?
N1 C6 1.4054(18) . ?
N1 H1N 0.9151 . ?
N2 C23 1.2816(19) . ?
N2 C24 1.4128(18) . ?
N3 C23 1.3760(19) . ?
N3 C32 1.436(2) . ?
N3 H3N 0.9100 . ?
C1 C5 1.4318(19) . ?
C1 C2 1.4397(19) . ?
C2 C3 1.424(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.420(2) . ?
C6 C10 1.4239(19) . ?
C7 C8 1.432(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.396(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.403(2) . ?
C24 C29 1.407(2) . ?
C25 C26 1.390(2) . ?
C25 C30 1.504(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C31 1.502(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.400(2) . ?
C32 C37 1.407(2) . ?
C33 C34 1.391(2) . ?
C33 C38 1.507(2) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 C39 1.500(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 C2 108.04(6) . . ?
C9 Fe C10 40.92(6) . . ?
C2 Fe C10 128.77(6) . . ?
C9 Fe C8 40.64(6) . . ?
C2 Fe C8 117.97(6) . . ?
C10 Fe C8 68.40(6) . . ?
C9 Fe C5 167.64(6) . . ?
C2 Fe C5 68.61(5) . . ?
C10 Fe C5 150.32(6) . . ?
C8 Fe C5 129.37(6) . . ?
C9 Fe C4 150.58(6) . . ?
C2 Fe C4 68.49(6) . . ?
C10 Fe C4 117.11(6) . . ?
C8 Fe C4 167.37(6) . . ?
C5 Fe C4 40.58(6) . . ?
C9 Fe C1 128.95(6) . . ?
C2 Fe C1 41.16(5) . . ?
C10 Fe C1 167.61(6) . . ?
C8 Fe C1 108.29(6) . . ?
C5 Fe C1 40.85(5) . . ?
C4 Fe C1 68.76(6) . . ?
C9 Fe C3 117.49(6) . . ?
C2 Fe C3 40.69(6) . . ?
C10 Fe C3 107.88(6) . . ?
C8 Fe C3 151.10(6) . . ?
C5 Fe C3 68.31(6) . . ?
C4 Fe C3 40.57(6) . . ?
C1 Fe C3 68.87(6) . . ?
C9 Fe C7 68.38(6) . . ?
C2 Fe C7 151.55(6) . . ?
C10 Fe C7 68.07(6) . . ?
C8 Fe C7 40.68(6) . . ?
C5 Fe C7 108.51(6) . . ?
C4 Fe C7 128.80(6) . . ?
C1 Fe C7 117.80(6) . . ?
C3 Fe C7 166.72(6) . . ?
C9 Fe C6 67.87(5) . . ?
C2 Fe C6 167.03(6) . . ?
C10 Fe C6 40.21(5) . . ?
C8 Fe C6 67.59(6) . . ?
C5 Fe C6 118.02(5) . . ?
C4 Fe C6 108.61(6) . . ?
C1 Fe C6 150.88(6) . . ?
C3 Fe C6 129.07(6) . . ?
C7 Fe C6 39.92(6) . . ?
C1 P C11 103.06(6) . . ?
C1 P C17 100.33(6) . . ?
C11 P C17 99.91(6) . . ?
C23 N1 C6 125.76(12) . . ?
C23 N1 H1N 110.0 . . ?
C6 N1 H1N 123.3 . . ?
C23 N2 C24 122.01(13) . . ?
C23 N3 C32 124.76(12) . . ?
C23 N3 H3N 117.1 . . ?
C32 N3 H3N 118.0 . . ?
C5 C1 C2 106.89(12) . . ?
C5 C1 P 128.78(11) . . ?
C2 C1 P 124.04(11) . . ?
C5 C1 Fe 69.48(8) . . ?
C2 C1 Fe 69.04(8) . . ?
P C1 Fe 121.82(7) . . ?
C3 C2 C1 108.33(12) . . ?
C3 C2 Fe 70.05(8) . . ?
C1 C2 Fe 69.80(8) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.04(13) . . ?
C4 C3 Fe 69.64(8) . . ?
C2 C3 Fe 69.26(8) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.7 . . ?
C5 C4 C3 108.15(13) . . ?
C5 C4 Fe 69.68(8) . . ?
C3 C4 Fe 69.79(8) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 108.58(12) . . ?
C4 C5 Fe 69.74(8) . . ?
C1 C5 Fe 69.67(7) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.5 . . ?
N1 C6 C7 129.48(13) . . ?
N1 C6 C10 122.25(13) . . ?
C7 C6 C10 108.26(12) . . ?
N1 C6 Fe 129.31(10) . . ?
C7 C6 Fe 69.16(8) . . ?
C10 C6 Fe 68.29(8) . . ?
C6 C7 C8 107.77(13) . . ?
C6 C7 Fe 70.92(8) . . ?
C8 C7 Fe 68.96(8) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe C7 H7 125.6 . . ?
C9 C8 C7 108.04(13) . . ?
C9 C8 Fe 69.15(8) . . ?
C7 C8 Fe 70.36(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.05(12) . . ?
C8 C9 Fe 70.21(8) . . ?
C10 C9 Fe 70.04(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.4 . . ?
C6 C10 C9 107.83(13) . . ?
C6 C10 Fe 71.50(8) . . ?
C9 C10 Fe 69.04(8) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe C10 H10 125.0 . . ?
C12 C11 C16 118.57(13) . . ?
C12 C11 P 124.19(11) . . ?
C16 C11 P 117.14(11) . . ?
C11 C12 C13 120.47(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.28(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.94(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.72(14) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.92(14) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.48(13) . . ?
C22 C17 P 118.37(11) . . ?
C18 C17 P 123.14(11) . . ?
C19 C18 C17 120.86(13) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.03(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.63(14) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.39(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.58(14) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N2 C23 N1 120.62(13) . . ?
N2 C23 N3 124.91(13) . . ?
N1 C23 N3 114.46(13) . . ?
C25 C24 C29 120.48(14) . . ?
C25 C24 N2 118.27(13) . . ?
C29 C24 N2 120.90(14) . . ?
C26 C25 C24 119.25(14) . . ?
C26 C25 C30 121.16(15) . . ?
C24 C25 C30 119.59(14) . . ?
C27 C26 C25 120.73(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.74(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.42(15) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.33(15) . . ?
C28 C29 C31 120.81(15) . . ?
C24 C29 C31 120.86(14) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.16(14) . . ?
C33 C32 N3 119.60(14) . . ?
C37 C32 N3 119.21(14) . . ?
C34 C33 C32 118.38(15) . . ?
C34 C33 C38 120.80(16) . . ?
C32 C33 C38 120.79(15) . . ?
C35 C34 C33 121.07(16) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.06(16) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 121.04(15) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 118.28(15) . . ?
C36 C37 C39 121.24(14) . . ?
C32 C37 C39 120.48(14) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049

