# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_m20170524b
_database_code_depnum_ccdc_archive 'CCDC 1573176'
#Added by publCIF



_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;


_cell_special_details            ?
#Added by publCIF




_symmetry_space_group_name_hall  'P 2ac 2ab'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Fe O3'
_chemical_formula_weight         362.19

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.0132(2)
_cell_length_b                   10.02044(19)
_cell_length_c                   16.0394(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1609.34(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12426
_cell_measurement_theta_min      2.0590
_cell_measurement_theta_max      31.1000

_exptl_crystal_description       'colorless prism'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17520
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         30.93
_reflns_number_total             4535
_reflns_number_gt                4270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_number_reflns         4535
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.585574(19) 0.402071(18) 0.583301(12) 0.01816(6) Uani 1 1 d . . .
O1 O 0.72921(13) 0.52070(12) 0.38199(7) 0.0323(3) Uani 1 1 d . . .
O2 O 0.92762(13) 0.94000(11) 0.86806(7) 0.0321(3) Uani 1 1 d . . .
O3 O 0.86022(11) 1.09993(11) 0.78032(6) 0.0268(2) Uani 1 1 d . . .
C1 C 0.74632(16) 0.27785(15) 0.56854(10) 0.0272(3) Uani 1 1 d . . .
H1 H 0.8184 0.2904 0.5308 0.033 Uiso 1 1 calc R . .
C2 C 0.62597(17) 0.20818(15) 0.55135(10) 0.0266(3) Uani 1 1 d . . .
H2 H 0.6034 0.1661 0.5002 0.032 Uiso 1 1 calc R . .
C3 C 0.54538(17) 0.21245(15) 0.62397(10) 0.0291(3) Uani 1 1 d . . .
H3 H 0.4595 0.1734 0.6301 0.035 Uiso 1 1 calc R . .
C4 C 0.61586(18) 0.28541(16) 0.68590(10) 0.0310(4) Uani 1 1 d . . .
H4 H 0.5851 0.3042 0.7407 0.037 Uiso 1 1 calc R . .
C5 C 0.74047(17) 0.32542(15) 0.65148(11) 0.0302(3) Uani 1 1 d . . .
H5 H 0.8078 0.3752 0.6793 0.036 Uiso 1 1 calc R . .
C6 C 0.86329(16) 0.60966(17) 0.48952(10) 0.0284(3) Uani 1 1 d . . .
H6A H 0.9366 0.5853 0.4520 0.043 Uiso 1 1 calc R . .
H6B H 0.8777 0.5683 0.5442 0.043 Uiso 1 1 calc R . .
H6C H 0.8603 0.7069 0.4957 0.043 Uiso 1 1 calc R . .
C7 C 0.73392(16) 0.56149(14) 0.45380(9) 0.0221(3) Uani 1 1 d . . .
C8 C 0.61193(14) 0.55966(14) 0.50565(9) 0.0192(3) Uani 1 1 d . . .
C9 C 0.49641(15) 0.48557(15) 0.48197(9) 0.0233(3) Uani 1 1 d . . .
H9 H 0.4826 0.4439 0.4295 0.028 Uiso 1 1 calc R . .
C10 C 0.40586(16) 0.48452(15) 0.54964(10) 0.0263(3) Uani 1 1 d . . .
H10 H 0.3210 0.4421 0.5503 0.032 Uiso 1 1 calc R . .
C11 C 0.46336(15) 0.55743(15) 0.61619(10) 0.0227(3) Uani 1 1 d . . .
H11 H 0.4232 0.5721 0.6691 0.027 Uiso 1 1 calc R . .
C12 C 0.59207(13) 0.60556(13) 0.59089(8) 0.0189(2) Uani 1 1 d . . .
C13 C 0.67196(14) 0.69709(14) 0.64332(9) 0.0185(3) Uani 1 1 d . . .
C14 C 0.71201(15) 0.66062(15) 0.72361(9) 0.0220(3) Uani 1 1 d . . .
H14 H 0.6934 0.5732 0.7434 0.026 Uiso 1 1 calc R . .
C15 C 0.77812(16) 0.74960(15) 0.77468(9) 0.0226(3) Uani 1 1 d . . .
H15 H 0.8082 0.7219 0.8281 0.027 Uiso 1 1 calc R . .
C16 C 0.80079(14) 0.88015(14) 0.74791(9) 0.0192(3) Uani 1 1 d . . .
C17 C 0.75934(13) 0.91877(14) 0.66860(9) 0.0202(3) Uani 1 1 d . . .
H17 H 0.7736 1.0077 0.6502 0.024 Uiso 1 1 calc R . .
C18 C 0.69756(14) 0.82792(14) 0.61684(9) 0.0201(3) Uani 1 1 d . . .
H18 H 0.6719 0.8544 0.5623 0.024 Uiso 1 1 calc R . .
C19 C 0.87013(15) 0.97288(14) 0.80509(9) 0.0215(3) Uani 1 1 d . . .
C20 C 0.91868(18) 1.19721(15) 0.83600(10) 0.0305(3) Uani 1 1 d . . .
H20A H 0.8809 1.1862 0.8919 0.046 Uiso 1 1 calc R . .
H20B H 0.8991 1.2873 0.8156 0.046 Uiso 1 1 calc R . .
H20C H 1.0156 1.1841 0.8382 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.0284(14) . ?
Fe1 C9 2.0344(14) . ?
Fe1 C4 2.0412(16) . ?
Fe1 C12 2.0437(13) . ?
Fe1 C5 2.0473(16) . ?
Fe1 C1 2.0485(15) . ?
Fe1 C3 2.0489(15) . ?
Fe1 C11 2.0493(15) . ?
Fe1 C2 2.0496(15) . ?
Fe1 C10 2.0524(15) . ?
O1 C7 1.2231(17) . ?
O2 C19 1.2084(18) . ?
O3 C19 1.3372(18) . ?
O3 C20 1.4458(18) . ?
C1 C5 1.414(2) . ?
C1 C2 1.420(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.496(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.478(2) . ?
C8 C9 1.426(2) . ?
C8 C12 1.4561(19) . ?
C9 C10 1.414(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.435(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4794(19) . ?
C13 C14 1.398(2) . ?
C13 C18 1.4016(19) . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3954(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3929(19) . ?
C16 C19 1.479(2) . ?
C17 C18 1.3787(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Fe1 C9 41.10(6) . . ?
C8 Fe1 C4 157.15(7) . . ?
C9 Fe1 C4 160.88(7) . . ?
C8 Fe1 C12 41.90(5) . . ?
C9 Fe1 C12 69.59(5) . . ?
C4 Fe1 C12 121.24(6) . . ?
C8 Fe1 C5 121.43(6) . . ?
C9 Fe1 C5 156.00(7) . . ?
C4 Fe1 C5 40.71(7) . . ?
C12 Fe1 C5 108.57(6) . . ?
C8 Fe1 C1 107.45(6) . . ?
C9 Fe1 C1 120.16(6) . . ?
C4 Fe1 C1 68.19(7) . . ?
C12 Fe1 C1 126.02(6) . . ?
C5 Fe1 C1 40.40(6) . . ?
C8 Fe1 C3 160.56(6) . . ?
C9 Fe1 C3 123.34(7) . . ?
C4 Fe1 C3 40.66(7) . . ?
C12 Fe1 C3 155.86(6) . . ?
C5 Fe1 C3 68.34(7) . . ?
C1 Fe1 C3 68.14(6) . . ?
C8 Fe1 C11 69.17(6) . . ?
C9 Fe1 C11 68.36(6) . . ?
C4 Fe1 C11 108.44(7) . . ?
C12 Fe1 C11 41.04(6) . . ?
C5 Fe1 C11 126.86(7) . . ?
C1 Fe1 C11 163.86(6) . . ?
C3 Fe1 C11 120.35(6) . . ?
C8 Fe1 C2 123.97(6) . . ?
C9 Fe1 C2 106.06(6) . . ?
C4 Fe1 C2 68.25(7) . . ?
C12 Fe1 C2 162.62(6) . . ?
C5 Fe1 C2 68.19(7) . . ?
C1 Fe1 C2 40.54(6) . . ?
C3 Fe1 C2 40.47(7) . . ?
C11 Fe1 C2 154.47(6) . . ?
C8 Fe1 C10 68.85(6) . . ?
C9 Fe1 C10 40.49(6) . . ?
C4 Fe1 C10 124.95(7) . . ?
C12 Fe1 C10 69.02(6) . . ?
C5 Fe1 C10 162.90(7) . . ?
C1 Fe1 C10 154.57(7) . . ?
C3 Fe1 C10 106.55(7) . . ?
C11 Fe1 C10 40.39(6) . . ?
C2 Fe1 C10 119.26(6) . . ?
C19 O3 C20 115.36(12) . . ?
C5 C1 C2 108.25(14) . . ?
C5 C1 Fe1 69.75(9) . . ?
C2 C1 Fe1 69.77(8) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 126.2 . . ?
C3 C2 C1 107.99(15) . . ?
C3 C2 Fe1 69.74(8) . . ?
C1 C2 Fe1 69.69(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 107.88(15) . . ?
C2 C3 Fe1 69.79(8) . . ?
C4 C3 Fe1 69.38(9) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.03(15) . . ?
C3 C4 Fe1 69.96(9) . . ?
C5 C4 Fe1 69.88(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 107.85(14) . . ?
C1 C5 Fe1 69.84(9) . . ?
C4 C5 Fe1 69.42(9) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 119.60(15) . . ?
O1 C7 C6 120.11(14) . . ?
C8 C7 C6 120.27(12) . . ?
C9 C8 C12 107.68(12) . . ?
C9 C8 C7 121.81(13) . . ?
C12 C8 C7 129.59(13) . . ?
C9 C8 Fe1 69.68(8) . . ?
C12 C8 Fe1 69.61(7) . . ?
C7 C8 Fe1 117.56(10) . . ?
C10 C9 C8 108.64(13) . . ?
C10 C9 Fe1 70.44(9) . . ?
C8 C9 Fe1 69.23(8) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C11 108.30(13) . . ?
C9 C10 Fe1 69.07(9) . . ?
C11 C10 Fe1 69.69(9) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 127.0 . . ?
C10 C11 C12 108.99(13) . . ?
C10 C11 Fe1 69.92(9) . . ?
C12 C11 Fe1 69.27(8) . . ?
C10 C11 H11 125.5 . . ?
C12 C11 H11 125.5 . . ?
Fe1 C11 H11 126.9 . . ?
C11 C12 C8 106.39(12) . . ?
C11 C12 C13 122.23(12) . . ?
C8 C12 C13 130.98(12) . . ?
C11 C12 Fe1 69.69(8) . . ?
C8 C12 Fe1 68.49(8) . . ?
C13 C12 Fe1 132.04(10) . . ?
C14 C13 C18 118.12(13) . . ?
C14 C13 C12 121.13(13) . . ?
C18 C13 C12 120.43(13) . . ?
C15 C14 C13 121.05(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.07(13) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.54(13) . . ?
C17 C16 C19 122.12(13) . . ?
C15 C16 C19 118.34(13) . . ?
C18 C17 C16 120.01(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.14(13) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O2 C19 O3 122.90(14) . . ?
O2 C19 C16 124.80(13) . . ?
O3 C19 C16 112.28(13) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Fe1 C1 C5 118.30(9) . . . . ?
C9 Fe1 C1 C5 161.33(9) . . . . ?
C4 Fe1 C1 C5 -37.86(9) . . . . ?
C12 Fe1 C1 C5 75.70(11) . . . . ?
C3 Fe1 C1 C5 -81.82(10) . . . . ?
C11 Fe1 C1 C5 43.1(3) . . . . ?
C2 Fe1 C1 C5 -119.45(13) . . . . ?
C10 Fe1 C1 C5 -164.39(14) . . . . ?
C8 Fe1 C1 C2 -122.25(10) . . . . ?
C9 Fe1 C1 C2 -79.22(11) . . . . ?
C4 Fe1 C1 C2 81.59(10) . . . . ?
C12 Fe1 C1 C2 -164.85(9) . . . . ?
C5 Fe1 C1 C2 119.45(13) . . . . ?
C3 Fe1 C1 C2 37.63(10) . . . . ?
C11 Fe1 C1 C2 162.5(2) . . . . ?
C10 Fe1 C1 C2 -44.94(19) . . . . ?
C5 C1 C2 C3 -0.09(17) . . . . ?
Fe1 C1 C2 C3 -59.44(10) . . . . ?
C5 C1 C2 Fe1 59.35(10) . . . . ?
C8 Fe1 C2 C3 -164.20(10) . . . . ?
C9 Fe1 C2 C3 -122.93(10) . . . . ?
C4 Fe1 C2 C3 37.75(10) . . . . ?
C12 Fe1 C2 C3 164.24(17) . . . . ?
C5 Fe1 C2 C3 81.75(11) . . . . ?
C1 Fe1 C2 C3 119.19(14) . . . . ?
C11 Fe1 C2 C3 -49.6(2) . . . . ?
C10 Fe1 C2 C3 -81.16(11) . . . . ?
C8 Fe1 C2 C1 76.62(11) . . . . ?
C9 Fe1 C2 C1 117.89(10) . . . . ?
C4 Fe1 C2 C1 -81.43(10) . . . . ?
C12 Fe1 C2 C1 45.1(2) . . . . ?
C5 Fe1 C2 C1 -37.44(9) . . . . ?
C3 Fe1 C2 C1 -119.19(14) . . . . ?
C11 Fe1 C2 C1 -168.83(13) . . . . ?
C10 Fe1 C2 C1 159.66(9) . . . . ?
C1 C2 C3 C4 0.28(17) . . . . ?
Fe1 C2 C3 C4 -59.13(11) . . . . ?
C1 C2 C3 Fe1 59.41(10) . . . . ?
C8 Fe1 C3 C2 42.7(2) . . . . ?
C9 Fe1 C3 C2 74.89(12) . . . . ?
C4 Fe1 C3 C2 -119.22(14) . . . . ?
C12 Fe1 C3 C2 -168.56(13) . . . . ?
C5 Fe1 C3 C2 -81.35(11) . . . . ?
C1 Fe1 C3 C2 -37.69(10) . . . . ?
C11 Fe1 C3 C2 157.63(10) . . . . ?
C10 Fe1 C3 C2 115.94(10) . . . . ?
C8 Fe1 C3 C4 161.97(17) . . . . ?
C9 Fe1 C3 C4 -165.89(10) . . . . ?
C12 Fe1 C3 C4 -49.34(19) . . . . ?
C5 Fe1 C3 C4 37.87(10) . . . . ?
C1 Fe1 C3 C4 81.53(10) . . . . ?
C11 Fe1 C3 C4 -83.15(11) . . . . ?
C2 Fe1 C3 C4 119.22(14) . . . . ?
C10 Fe1 C3 C4 -124.84(10) . . . . ?
C2 C3 C4 C5 -0.36(17) . . . . ?
Fe1 C3 C4 C5 -59.75(11) . . . . ?
C2 C3 C4 Fe1 59.38(11) . . . . ?
C8 Fe1 C4 C3 -164.62(15) . . . . ?
C9 Fe1 C4 C3 38.4(2) . . . . ?
C12 Fe1 C4 C3 158.73(9) . . . . ?
C5 Fe1 C4 C3 -118.98(14) . . . . ?
C1 Fe1 C4 C3 -81.40(10) . . . . ?
C11 Fe1 C4 C3 115.42(10) . . . . ?
C2 Fe1 C4 C3 -37.58(10) . . . . ?
C10 Fe1 C4 C3 73.71(12) . . . . ?
C8 Fe1 C4 C5 -45.6(2) . . . . ?
C9 Fe1 C4 C5 157.43(17) . . . . ?
C12 Fe1 C4 C5 -82.29(11) . . . . ?
C1 Fe1 C4 C5 37.58(10) . . . . ?
C3 Fe1 C4 C5 118.98(14) . . . . ?
C11 Fe1 C4 C5 -125.60(10) . . . . ?
C2 Fe1 C4 C5 81.40(11) . . . . ?
C10 Fe1 C4 C5 -167.31(9) . . . . ?
C2 C1 C5 C4 -0.13(17) . . . . ?
Fe1 C1 C5 C4 59.23(10) . . . . ?
C2 C1 C5 Fe1 -59.36(10) . . . . ?
C3 C4 C5 C1 0.31(17) . . . . ?
Fe1 C4 C5 C1 -59.49(10) . . . . ?
C3 C4 C5 Fe1 59.80(11) . . . . ?
C8 Fe1 C5 C1 -79.87(10) . . . . ?
C9 Fe1 C5 C1 -42.88(19) . . . . ?
C4 Fe1 C5 C1 119.12(13) . . . . ?
C12 Fe1 C5 C1 -124.23(9) . . . . ?
C3 Fe1 C5 C1 81.29(10) . . . . ?
C11 Fe1 C5 C1 -166.28(9) . . . . ?
C2 Fe1 C5 C1 37.56(9) . . . . ?
C10 Fe1 C5 C1 156.88(19) . . . . ?
C8 Fe1 C5 C4 161.01(9) . . . . ?
C9 Fe1 C5 C4 -161.99(14) . . . . ?
C12 Fe1 C5 C4 116.65(10) . . . . ?
C1 Fe1 C5 C4 -119.12(13) . . . . ?
C3 Fe1 C5 C4 -37.83(10) . . . . ?
C11 Fe1 C5 C4 74.61(12) . . . . ?
C2 Fe1 C5 C4 -81.55(10) . . . . ?
C10 Fe1 C5 C4 37.8(3) . . . . ?
O1 C7 C8 C9 14.2(2) . . . . ?
C6 C7 C8 C9 -164.26(14) . . . . ?
O1 C7 C8 C12 -178.20(14) . . . . ?
C6 C7 C8 C12 3.4(2) . . . . ?
O1 C7 C8 Fe1 96.29(14) . . . . ?
C6 C7 C8 Fe1 -82.15(16) . . . . ?
C4 Fe1 C8 C9 -168.74(15) . . . . ?
C12 Fe1 C8 C9 -118.89(12) . . . . ?
C5 Fe1 C8 C9 158.14(9) . . . . ?
C1 Fe1 C8 C9 116.16(9) . . . . ?
C3 Fe1 C8 C9 42.6(2) . . . . ?
C11 Fe1 C8 C9 -80.55(9) . . . . ?
C2 Fe1 C8 C9 74.64(10) . . . . ?
C10 Fe1 C8 C9 -37.15(9) . . . . ?
C9 Fe1 C8 C12 118.89(12) . . . . ?
C4 Fe1 C8 C12 -49.85(19) . . . . ?
C5 Fe1 C8 C12 -82.97(10) . . . . ?
C1 Fe1 C8 C12 -124.95(9) . . . . ?
C3 Fe1 C8 C12 161.45(18) . . . . ?
C11 Fe1 C8 C12 38.34(8) . . . . ?
C2 Fe1 C8 C12 -166.46(8) . . . . ?
C10 Fe1 C8 C12 81.74(9) . . . . ?
C9 Fe1 C8 C7 -116.15(14) . . . . ?
C4 Fe1 C8 C7 75.1(2) . . . . ?
C12 Fe1 C8 C7 124.96(14) . . . . ?
C5 Fe1 C8 C7 41.99(14) . . . . ?
C1 Fe1 C8 C7 0.01(13) . . . . ?
C3 Fe1 C8 C7 -73.6(2) . . . . ?
C11 Fe1 C8 C7 163.30(13) . . . . ?
C2 Fe1 C8 C7 -41.51(14) . . . . ?
C10 Fe1 C8 C7 -153.30(13) . . . . ?
C12 C8 C9 C10 0.15(16) . . . . ?
C7 C8 C9 C10 170.16(13) . . . . ?
Fe1 C8 C9 C10 59.62(11) . . . . ?
C12 C8 C9 Fe1 -59.47(9) . . . . ?
C7 C8 C9 Fe1 110.54(13) . . . . ?
C8 Fe1 C9 C10 -119.83(12) . . . . ?
C4 Fe1 C9 C10 46.8(2) . . . . ?
C12 Fe1 C9 C10 -81.23(9) . . . . ?
C5 Fe1 C9 C10 -171.20(14) . . . . ?
C1 Fe1 C9 C10 158.14(9) . . . . ?
C3 Fe1 C9 C10 75.79(11) . . . . ?
C11 Fe1 C9 C10 -37.13(9) . . . . ?
C2 Fe1 C9 C10 116.50(9) . . . . ?
C4 Fe1 C9 C8 166.62(18) . . . . ?
C12 Fe1 C9 C8 38.60(8) . . . . ?
C5 Fe1 C9 C8 -51.36(18) . . . . ?
C1 Fe1 C9 C8 -82.03(10) . . . . ?
C3 Fe1 C9 C8 -164.37(9) . . . . ?
C11 Fe1 C9 C8 82.70(9) . . . . ?
C2 Fe1 C9 C8 -123.67(9) . . . . ?
C10 Fe1 C9 C8 119.83(12) . . . . ?
C8 C9 C10 C11 -0.07(17) . . . . ?
Fe1 C9 C10 C11 58.80(11) . . . . ?
C8 C9 C10 Fe1 -58.87(10) . . . . ?
C8 Fe1 C10 C9 37.69(9) . . . . ?
C4 Fe1 C10 C9 -163.06(9) . . . . ?
C12 Fe1 C10 C9 82.75(9) . . . . ?
C5 Fe1 C10 C9 167.78(19) . . . . ?
C1 Fe1 C10 C9 -48.58(18) . . . . ?
C3 Fe1 C10 C9 -122.34(9) . . . . ?
C11 Fe1 C10 C9 120.01(13) . . . . ?
C2 Fe1 C10 C9 -80.34(10) . . . . ?
C8 Fe1 C10 C11 -82.32(10) . . . . ?
C9 Fe1 C10 C11 -120.01(13) . . . . ?
C4 Fe1 C10 C11 76.93(11) . . . . ?
C12 Fe1 C10 C11 -37.26(9) . . . . ?
C5 Fe1 C10 C11 47.8(2) . . . . ?
C1 Fe1 C10 C11 -168.59(13) . . . . ?
C3 Fe1 C10 C11 117.66(9) . . . . ?
C2 Fe1 C10 C11 159.65(9) . . . . ?
C9 C10 C11 C12 -0.04(17) . . . . ?
Fe1 C10 C11 C12 58.38(10) . . . . ?
C9 C10 C11 Fe1 -58.42(11) . . . . ?
C8 Fe1 C11 C10 81.46(10) . . . . ?
C9 Fe1 C11 C10 37.22(9) . . . . ?
C4 Fe1 C11 C10 -122.69(10) . . . . ?
C12 Fe1 C11 C10 120.58(13) . . . . ?
C5 Fe1 C11 C10 -164.21(9) . . . . ?
C1 Fe1 C11 C10 162.2(2) . . . . ?
C3 Fe1 C11 C10 -79.70(11) . . . . ?
C2 Fe1 C11 C10 -44.72(19) . . . . ?
C8 Fe1 C11 C12 -39.12(8) . . . . ?
C9 Fe1 C11 C12 -83.36(9) . . . . ?
C4 Fe1 C11 C12 116.73(9) . . . . ?
C5 Fe1 C11 C12 75.21(11) . . . . ?
C1 Fe1 C11 C12 41.6(3) . . . . ?
C3 Fe1 C11 C12 159.72(9) . . . . ?
C2 Fe1 C11 C12 -165.31(13) . . . . ?
C10 Fe1 C11 C12 -120.58(13) . . . . ?
C10 C11 C12 C8 0.13(16) . . . . ?
Fe1 C11 C12 C8 58.91(9) . . . . ?
C10 C11 C12 C13 173.58(12) . . . . ?
Fe1 C11 C12 C13 -127.64(12) . . . . ?
C10 C11 C12 Fe1 -58.78(10) . . . . ?
C9 C8 C12 C11 -0.17(15) . . . . ?
C7 C8 C12 C11 -169.14(14) . . . . ?
Fe1 C8 C12 C11 -59.68(9) . . . . ?
C9 C8 C12 C13 -172.83(13) . . . . ?
C7 C8 C12 C13 18.2(2) . . . . ?
Fe1 C8 C12 C13 127.66(15) . . . . ?
C9 C8 C12 Fe1 59.51(9) . . . . ?
C7 C8 C12 Fe1 -109.46(15) . . . . ?
C8 Fe1 C12 C11 117.99(12) . . . . ?
C9 Fe1 C12 C11 80.10(9) . . . . ?
C4 Fe1 C12 C11 -82.32(10) . . . . ?
C5 Fe1 C12 C11 -125.31(10) . . . . ?
C1 Fe1 C12 C11 -166.80(9) . . . . ?
C3 Fe1 C12 C11 -47.01(18) . . . . ?
C2 Fe1 C12 C11 158.53(19) . . . . ?
C10 Fe1 C12 C11 36.69(9) . . . . ?
C9 Fe1 C12 C8 -37.88(8) . . . . ?
C4 Fe1 C12 C8 159.69(9) . . . . ?
C5 Fe1 C12 C8 116.70(9) . . . . ?
C1 Fe1 C12 C8 75.21(10) . . . . ?
C3 Fe1 C12 C8 -164.99(14) . . . . ?
C11 Fe1 C12 C8 -117.99(12) . . . . ?
C2 Fe1 C12 C8 40.5(2) . . . . ?
C10 Fe1 C12 C8 -81.30(9) . . . . ?
C8 Fe1 C12 C13 -126.42(16) . . . . ?
C9 Fe1 C12 C13 -164.30(15) . . . . ?
C4 Fe1 C12 C13 33.27(15) . . . . ?
C5 Fe1 C12 C13 -9.71(15) . . . . ?
C1 Fe1 C12 C13 -51.21(15) . . . . ?
C3 Fe1 C12 C13 68.6(2) . . . . ?
C11 Fe1 C12 C13 115.60(16) . . . . ?
C2 Fe1 C12 C13 -85.9(2) . . . . ?
C10 Fe1 C12 C13 152.28(14) . . . . ?
C11 C12 C13 C14 59.58(19) . . . . ?
C8 C12 C13 C14 -128.75(16) . . . . ?
Fe1 C12 C13 C14 -31.3(2) . . . . ?
C11 C12 C13 C18 -113.79(16) . . . . ?
C8 C12 C13 C18 57.9(2) . . . . ?
Fe1 C12 C13 C18 155.30(12) . . . . ?
C18 C13 C14 C15 -1.7(2) . . . . ?
C12 C13 C14 C15 -175.25(14) . . . . ?
C13 C14 C15 C16 2.9(2) . . . . ?
C14 C15 C16 C17 -1.7(2) . . . . ?
C14 C15 C16 C19 179.06(14) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C19 C16 C17 C18 178.62(13) . . . . ?
C16 C17 C18 C13 1.8(2) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
C12 C13 C18 C17 172.97(13) . . . . ?
C20 O3 C19 O2 -2.4(2) . . . . ?
C20 O3 C19 C16 176.35(12) . . . . ?
C17 C16 C19 O2 -167.00(15) . . . . ?
C15 C16 C19 O2 12.3(2) . . . . ?
C17 C16 C19 O3 14.3(2) . . . . ?
C15 C16 C19 O3 -166.46(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.93
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1586952'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H28 Fe N O3 P Pd, 3(C H Cl3)'
_chemical_formula_sum            'C35 H31 Cl9 Fe N O3 P Pd'
_chemical_formula_weight         1025.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.649(2)
_cell_length_b                   12.431(3)
_cell_length_c                   15.066(3)
_cell_angle_alpha                98.08(3)
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                105.36(3)
_cell_volume                     1988.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystaClear(Rigaku, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         1.430
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8046
_reflns_number_total             9425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystaClear(Rigaku, 2008)'
_computing_data_collection       'CrystaClear(Rigaku, 2008)'
_computing_data_reduction        'CrystaClear(Rigaku, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0175(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+1.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C35 = Cl8-C35 = Cl9-C35
 1.72 with sigma of 0.01
 Cl7A-C35A = Cl8A-C35A = Cl9A-C35A
 1.72 with sigma of 0.01
 Cl7-Cl8 \\sim Cl7-Cl9 \\sim Cl8-Cl9 \\sim Cl7A-Cl8A \\sim Cl7A-Cl9A \\sim
Cl8A-Cl9A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) = Uanis(C35A)
Uanis(Cl7) = Uanis(Cl7A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl9) = Uanis(Cl9A)
4. Others
 Sof(Cl9A)=Sof(Cl7A)=Sof(Cl8A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C35)=Sof(H35)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C35A(H35A)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20198(2) 0.41393(2) 0.16102(2) 0.01641(10) Uani 1 1 d . . . . .
Fe1 Fe 0.39155(5) 0.61160(4) 0.37209(3) 0.02149(13) Uani 1 1 d . . . . .
P1 P 0.12836(8) 0.26225(7) 0.21936(6) 0.01773(18) Uani 1 1 d . . . . .
O1 O 0.2538(2) 0.5943(2) 0.03606(17) 0.0235(5) Uani 1 1 d . . . . .
O2 O -0.0477(2) 0.6233(2) -0.04164(16) 0.0207(5) Uani 1 1 d . . . . .
O3 O 0.0680(2) 0.5603(2) -0.12316(17) 0.0254(5) Uani 1 1 d . . . . .
N1 N 0.2975(3) 0.5585(2) 0.11941(19) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.3039(4) 0.7332(4) 0.3530(3) 0.0395(10) Uani 1 1 d . . . . .
H1 H 0.2927 0.7671 0.3001 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2206(4) 0.6336(4) 0.3625(3) 0.0353(9) Uani 1 1 d . . . . .
H2 H 0.1440 0.5887 0.3172 0.042 Uiso 1 1 calc R . . . .
C3 C 0.2709(4) 0.6118(4) 0.4516(3) 0.0381(10) Uani 1 1 d . . . . .
H3 H 0.2336 0.5500 0.4764 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3866(5) 0.6981(4) 0.4969(3) 0.0434(11) Uani 1 1 d . . . . .
H4 H 0.4406 0.7042 0.5573 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4077(5) 0.7749(4) 0.4354(3) 0.0430(11) Uani 1 1 d . . . . .
H5 H 0.4778 0.8409 0.4475 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3593(3) 0.4721(3) 0.2662(2) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.4171(3) 0.4529(3) 0.3551(2) 0.0209(7) Uani 1 1 d . . . . .
H7 H 0.3832 0.3918 0.3819 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5346(3) 0.5408(3) 0.3973(2) 0.0235(7) Uani 1 1 d . . . . .
H8 H 0.5919 0.5467 0.4563 0.028 Uiso 1 1 calc R . . . .
C9 C 0.5512(3) 0.6174(3) 0.3366(2) 0.0230(7) Uani 1 1 d . . . . .
H9 H 0.6203 0.6840 0.3474 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4441(3) 0.5748(3) 0.2563(2) 0.0196(6) Uani 1 1 d . . . . .
C11 C 0.4050(3) 0.6212(3) 0.1741(2) 0.0197(6) Uani 1 1 d . . . . .
C12 C 0.4842(4) 0.7295(3) 0.1597(3) 0.0286(8) Uani 1 1 d . . . . .
H12A H 0.5505 0.7139 0.1357 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.5214 0.7857 0.2196 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.4327 0.7598 0.1143 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.1537(3) 0.6390(3) 0.0433(2) 0.0199(6) Uani 1 1 d . . . . .
H13A H 0.1863 0.7235 0.0624 0.024 Uiso 1 1 calc R . . . .
H13B H 0.1187 0.6102 0.0921 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0514(3) 0.6034(3) -0.0503(2) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.2275(3) 0.1708(3) 0.2403(2) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.3393(3) 0.1937(3) 0.2178(3) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.3658 0.2588 0.1928 0.030 Uiso 1 1 calc R . . . .
C17 C 0.4123(4) 0.1213(3) 0.2317(3) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.4881 0.1371 0.2158 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3751(4) 0.0274(3) 0.2684(3) 0.0344(9) Uani 1 1 d . . . . .
H18 H 0.4258 -0.0209 0.2786 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2638(4) 0.0032(3) 0.2905(3) 0.0334(9) Uani 1 1 d . . . . .
H19 H 0.2384 -0.0613 0.3165 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1891(4) 0.0736(3) 0.2747(3) 0.0285(8) Uani 1 1 d . . . . .
H20 H 0.1111 0.0550 0.2875 0.034 Uiso 1 1 calc R . . . .
C21 C 0.0952(3) 0.2979(3) 0.3302(2) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.1554(3) 0.2728(3) 0.4136(2) 0.0240(7) Uani 1 1 d . . . . .
H22 H 0.2199 0.2391 0.4153 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1203(4) 0.2974(3) 0.4943(2) 0.0290(8) Uani 1 1 d . . . . .
H23 H 0.1619 0.2811 0.5510 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0251(4) 0.3455(4) 0.4923(3) 0.0317(8) Uani 1 1 d . . . . .
H24 H 0.0002 0.3605 0.5471 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0332(4) 0.3716(4) 0.4099(3) 0.0300(8) Uani 1 1 d . . . . .
H25 H -0.0978 0.4052 0.4085 0.036 Uiso 1 1 calc R . . . .
C26 C 0.0018(3) 0.3491(3) 0.3291(3) 0.0264(7) Uani 1 1 d . . . . .
H26 H -0.0378 0.3686 0.2733 0.032 Uiso 1 1 calc R . . . .
C27 C -0.0187(3) 0.1586(3) 0.1440(2) 0.0205(7) Uani 1 1 d . . . . .
C28 C -0.0338(4) 0.1298(3) 0.0482(3) 0.0256(7) Uani 1 1 d . . . . .
H28 H 0.0295 0.1663 0.0230 0.031 Uiso 1 1 calc R . . . .
C29 C -0.1419(4) 0.0473(3) -0.0104(3) 0.0316(8) Uani 1 1 d . . . . .
H29 H -0.1526 0.0289 -0.0759 0.038 Uiso 1 1 calc R . . . .
C30 C -0.2341(4) -0.0083(3) 0.0251(3) 0.0352(9) Uani 1 1 d . . . . .
H30 H -0.3076 -0.0644 -0.0158 0.042 Uiso 1 1 calc R . . . .
C31 C -0.2186(4) 0.0183(4) 0.1200(3) 0.0379(9) Uani 1 1 d . . . . .
H31 H -0.2809 -0.0209 0.1449 0.046 Uiso 1 1 calc R . . . .
C32 C -0.1121(4) 0.1021(3) 0.1796(3) 0.0305(8) Uani 1 1 d . . . . .
H32 H -0.1029 0.1210 0.2448 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24475(11) 0.29731(11) 0.93991(9) 0.0457(3) Uani 1 1 d . . . . .
Cl2 Cl -0.00863(11) 0.20247(10) 0.81986(9) 0.0477(3) Uani 1 1 d . . . . .
Cl3 Cl 0.17438(14) 0.35765(11) 0.76087(9) 0.0522(3) Uani 1 1 d . . . . .
C33 C 0.1260(4) 0.3236(3) 0.8582(3) 0.0302(8) Uani 1 1 d . . . . .
H33 H 0.1052 0.3897 0.8887 0.036 Uiso 1 1 calc R . . . .
Cl4 Cl 0.32959(11) 0.62835(11) 0.73985(8) 0.0432(3) Uani 1 1 d . . . . .
Cl5 Cl 0.36762(15) 0.78418(10) 0.91353(10) 0.0539(3) Uani 1 1 d . . . . .
Cl6 Cl 0.46618(10) 0.59327(11) 0.91446(8) 0.0432(3) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.6410(4) 0.8599(3) 0.0320(8) Uani 1 1 d . . . . .
H34 H 0.2640 0.5919 0.8666 0.038 Uiso 1 1 calc R . . . .
Cl7 Cl 0.1868(5) 0.9909(3) 0.48436(19) 0.1657(19) Uani 0.902(3) 1 d D U P A 1
Cl8 Cl 0.29192(19) 0.9113(2) 0.64461(16) 0.0830(6) Uani 0.902(3) 1 d D U P A 1
Cl9 Cl 0.1692(2) 1.08283(16) 0.66199(15) 0.0763(6) Uani 0.902(3) 1 d D U P A 1
C35 C 0.1749(6) 0.9634(5) 0.5907(4) 0.0546(14) Uani 0.902(3) 1 d D . P A 1
H35 H 0.0937 0.9021 0.5782 0.065 Uiso 0.902(3) 1 calc R . P A 1
Cl9A Cl 0.1002(18) 1.0368(15) 0.6151(13) 0.0763(6) Uani 0.098(3) 1 d D . P A 2
Cl7A Cl 0.085(2) 0.888(2) 0.4475(11) 0.1657(19) Uani 0.098(3) 1 d D . P A 2
Cl8A Cl 0.3085(15) 0.962(2) 0.6012(15) 0.0830(6) Uani 0.098(3) 1 d D . P A 2
C35A C 0.1492(18) 0.9298(19) 0.5673(13) 0.0546(14) Uani 0.098(3) 1 d D . P A 2
H35A H 0.1165 0.8621 0.5931 0.065 Uiso 0.098(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2458(11) . ?
Pd1 O2 2.101(2) 2_565 ?
Pd1 N1 2.112(3) . ?
Pd1 C6 1.984(3) . ?
Fe1 C1 2.050(4) . ?
Fe1 C2 2.054(4) . ?
Fe1 C3 2.059(4) . ?
Fe1 C4 2.053(4) . ?
Fe1 C5 2.056(4) . ?
Fe1 C6 2.068(3) . ?
Fe1 C7 2.062(3) . ?
Fe1 C8 2.063(3) . ?
Fe1 C9 2.045(4) . ?
Fe1 C10 2.020(3) . ?
P1 C15 1.828(3) . ?
P1 C21 1.825(3) . ?
P1 C27 1.829(4) . ?
O1 N1 1.413(3) . ?
O1 C13 1.437(4) . ?
O2 Pd1 2.101(2) 2_565 ?
O2 C14 1.275(4) . ?
O3 C14 1.235(4) . ?
N1 C11 1.284(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(6) . ?
C1 C5 1.421(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.438(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(4) . ?
C6 C10 1.445(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.434(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(5) . ?
C10 C11 1.460(4) . ?
C11 C12 1.494(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(5) . ?
C15 C16 1.393(5) . ?
C15 C20 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(5) . ?
C21 C26 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 C32 1.398(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9500 . ?
Cl1 C33 1.747(4) . ?
Cl2 C33 1.766(4) . ?
Cl3 C33 1.761(4) . ?
C33 H33 1.0000 . ?
Cl4 C34 1.757(4) . ?
Cl5 C34 1.766(4) . ?
Cl6 C34 1.756(4) . ?
C34 H34 1.0000 . ?
Cl7 C35 1.715(5) . ?
Cl8 C35 1.735(6) . ?
Cl9 C35 1.732(5) . ?
C35 H35 1.0000 . ?
Cl9A C35A 1.717(10) . ?
Cl7A C35A 1.717(10) . ?
Cl8A C35A 1.717(10) . ?
C35A H35A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pd1 P1 97.07(8) 2_565 . ?
O2 Pd1 N1 91.06(10) 2_565 . ?
N1 Pd1 P1 171.47(8) . . ?
C6 Pd1 P1 92.48(10) . . ?
C6 Pd1 O2 170.45(11) . 2_565 ?
C6 Pd1 N1 79.41(12) . . ?
C1 Fe1 C2 40.08(18) . . ?
C1 Fe1 C3 67.70(18) . . ?
C1 Fe1 C4 68.10(19) . . ?
C1 Fe1 C5 40.50(19) . . ?
C1 Fe1 C6 122.15(16) . . ?
C1 Fe1 C7 158.45(17) . . ?
C1 Fe1 C8 159.00(17) . . ?
C2 Fe1 C3 40.41(17) . . ?
C2 Fe1 C5 68.08(19) . . ?
C2 Fe1 C6 105.73(16) . . ?
C2 Fe1 C7 122.91(16) . . ?
C2 Fe1 C8 160.15(17) . . ?
C3 Fe1 C6 120.79(17) . . ?
C3 Fe1 C7 107.93(16) . . ?
C3 Fe1 C8 124.86(16) . . ?
C4 Fe1 C2 68.01(19) . . ?
C4 Fe1 C3 40.3(2) . . ?
C4 Fe1 C5 41.0(2) . . ?
C4 Fe1 C6 157.15(17) . . ?
C4 Fe1 C7 123.19(17) . . ?
C4 Fe1 C8 109.42(17) . . ?
C5 Fe1 C3 68.25(19) . . ?
C5 Fe1 C6 159.15(17) . . ?
C5 Fe1 C7 159.58(17) . . ?
C5 Fe1 C8 123.83(18) . . ?
C7 Fe1 C6 40.39(12) . . ?
C7 Fe1 C8 40.67(14) . . ?
C8 Fe1 C6 68.59(13) . . ?
C9 Fe1 C1 122.39(17) . . ?
C9 Fe1 C2 157.40(16) . . ?
C9 Fe1 C3 160.75(16) . . ?
C9 Fe1 C4 124.42(18) . . ?
C9 Fe1 C5 107.80(18) . . ?
C9 Fe1 C6 69.83(14) . . ?
C9 Fe1 C7 68.80(14) . . ?
C9 Fe1 C8 40.47(14) . . ?
C10 Fe1 C1 107.20(16) . . ?
C10 Fe1 C2 121.26(16) . . ?
C10 Fe1 C3 157.02(17) . . ?
C10 Fe1 C4 160.74(18) . . ?
C10 Fe1 C5 123.40(18) . . ?
C10 Fe1 C6 41.39(13) . . ?
C10 Fe1 C7 68.10(13) . . ?
C10 Fe1 C8 67.86(14) . . ?
C10 Fe1 C9 41.02(14) . . ?
C15 P1 Pd1 115.85(12) . . ?
C15 P1 C27 101.40(15) . . ?
C21 P1 Pd1 114.42(12) . . ?
C21 P1 C15 105.13(16) . . ?
C21 P1 C27 103.27(16) . . ?
C27 P1 Pd1 115.10(12) . . ?
N1 O1 C13 109.0(2) . . ?
C14 O2 Pd1 119.5(2) . 2_565 ?
O1 N1 Pd1 126.0(2) . . ?
C11 N1 Pd1 118.1(2) . . ?
C11 N1 O1 115.9(3) . . ?
Fe1 C1 H1 126.0 . . ?
C2 C1 Fe1 70.1(2) . . ?
C2 C1 H1 125.5 . . ?
C2 C1 C5 108.9(4) . . ?
C5 C1 Fe1 70.0(2) . . ?
C5 C1 H1 125.5 . . ?
Fe1 C2 H2 125.8 . . ?
C1 C2 Fe1 69.8(2) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.1(4) . . ?
C3 C2 Fe1 70.0(2) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 69.6(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.6(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 70.1(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(4) . . ?
C5 C4 Fe1 69.7(2) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 69.5(2) . . ?
C1 C5 C4 107.0(4) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.4(2) . . ?
C4 C5 H5 126.5 . . ?
Pd1 C6 Fe1 121.46(16) . . ?
C7 C6 Pd1 141.7(3) . . ?
C7 C6 Fe1 69.60(19) . . ?
C7 C6 C10 105.5(3) . . ?
C10 C6 Pd1 112.5(2) . . ?
C10 C6 Fe1 67.52(18) . . ?
Fe1 C7 H7 126.4 . . ?
C6 C7 Fe1 70.01(19) . . ?
C6 C7 H7 125.5 . . ?
C6 C7 C8 109.0(3) . . ?
C8 C7 Fe1 69.70(19) . . ?
C8 C7 H7 125.5 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 69.63(19) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Fe1 69.1(2) . . ?
C9 C8 C7 108.8(3) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 125.8 . . ?
C8 C9 Fe1 70.4(2) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.5(3) . . ?
C10 C9 Fe1 68.52(19) . . ?
C10 C9 H9 126.8 . . ?
C6 C10 Fe1 71.09(19) . . ?
C6 C10 C11 118.1(3) . . ?
C9 C10 Fe1 70.5(2) . . ?
C9 C10 C6 110.3(3) . . ?
C9 C10 C11 131.4(3) . . ?
C11 C10 Fe1 121.1(2) . . ?
N1 C11 C10 111.7(3) . . ?
N1 C11 C12 126.3(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 C14 110.7(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
O2 C14 C13 111.8(3) . . ?
O3 C14 O2 126.9(3) . . ?
O3 C14 C13 121.3(3) . . ?
C16 C15 P1 120.8(3) . . ?
C20 C15 P1 120.2(3) . . ?
C20 C15 C16 118.9(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.6(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 123.3(3) . . ?
C26 C21 P1 117.2(3) . . ?
C26 C21 C22 119.5(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P1 118.2(3) . . ?
C28 C27 C32 119.1(3) . . ?
C32 C27 P1 122.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
Cl1 C33 Cl2 110.2(2) . . ?
Cl1 C33 Cl3 110.6(2) . . ?
Cl1 C33 H33 108.8 . . ?
Cl2 C33 H33 108.8 . . ?
Cl3 C33 Cl2 109.5(2) . . ?
Cl3 C33 H33 108.8 . . ?
Cl4 C34 Cl5 110.1(2) . . ?
Cl4 C34 H34 108.7 . . ?
Cl5 C34 H34 108.7 . . ?
Cl6 C34 Cl4 109.9(2) . . ?
Cl6 C34 Cl5 110.7(2) . . ?
Cl6 C34 H34 108.7 . . ?
Cl7 C35 Cl8 111.8(3) . . ?
Cl7 C35 Cl9 110.8(3) . . ?
Cl7 C35 H35 107.2 . . ?
Cl8 C35 H35 107.2 . . ?
Cl9 C35 Cl8 112.4(3) . . ?
Cl9 C35 H35 107.2 . . ?
Cl9A C35A Cl7A 112.3(9) . . ?
Cl9A C35A Cl8A 112.9(9) . . ?
Cl9A C35A H35A 106.3 . . ?
Cl7A C35A Cl8A 112.2(9) . . ?
Cl7A C35A H35A 106.3 . . ?
Cl8A C35A H35A 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C15 C16 -2.2(3) . . . . ?
Pd1 P1 C15 C20 -178.8(3) . . . . ?
Pd1 P1 C21 C22 -118.5(3) . . . . ?
Pd1 P1 C21 C26 63.7(3) . . . . ?
Pd1 P1 C27 C28 42.4(3) . . . . ?
Pd1 P1 C27 C32 -141.9(3) . . . . ?
Pd1 O2 C14 O3 -2.1(5) 2_565 . . . ?
Pd1 O2 C14 C13 178.39(19) 2_565 . . . ?
Pd1 N1 C11 C10 2.6(4) . . . . ?
Pd1 N1 C11 C12 -176.9(3) . . . . ?
Pd1 C6 C7 Fe1 -115.3(4) . . . . ?
Pd1 C6 C7 C8 -174.3(3) . . . . ?
Pd1 C6 C10 Fe1 116.09(18) . . . . ?
Pd1 C6 C10 C9 175.9(2) . . . . ?
Pd1 C6 C10 C11 0.3(4) . . . . ?
Fe1 C1 C2 C3 59.7(3) . . . . ?
Fe1 C1 C5 C4 -59.6(3) . . . . ?
Fe1 C2 C3 C4 59.2(3) . . . . ?
Fe1 C3 C4 C5 59.6(3) . . . . ?
Fe1 C4 C5 C1 59.6(3) . . . . ?
Fe1 C6 C7 C8 -59.0(2) . . . . ?
Fe1 C6 C10 C9 59.8(2) . . . . ?
Fe1 C6 C10 C11 -115.8(3) . . . . ?
Fe1 C7 C8 C9 -58.1(2) . . . . ?
Fe1 C8 C9 C10 -59.3(2) . . . . ?
Fe1 C9 C10 C6 -60.2(2) . . . . ?
Fe1 C9 C10 C11 114.7(4) . . . . ?
Fe1 C10 C11 N1 -85.8(3) . . . . ?
Fe1 C10 C11 C12 93.7(4) . . . . ?
P1 C15 C16 C17 -178.2(3) . . . . ?
P1 C15 C20 C19 179.7(3) . . . . ?
P1 C21 C22 C23 -176.7(3) . . . . ?
P1 C21 C26 C25 175.9(3) . . . . ?
P1 C27 C28 C29 177.0(3) . . . . ?
P1 C27 C32 C31 -175.6(3) . . . . ?
O1 N1 C11 C10 -177.8(3) . . . . ?
O1 N1 C11 C12 2.7(5) . . . . ?
O1 C13 C14 O2 167.8(3) . . . . ?
O1 C13 C14 O3 -11.8(4) . . . . ?
N1 O1 C13 C14 -140.9(3) . . . . ?
C1 C2 C3 Fe1 -59.6(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C5 Fe1 59.5(3) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
C2 C3 C4 Fe1 -59.2(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 Fe1 -59.8(3) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
C5 C1 C2 Fe1 -59.4(3) . . . . ?
C5 C1 C2 C3 0.3(5) . . . . ?
C6 C7 C8 Fe1 59.2(2) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C6 C10 C11 N1 -1.9(4) . . . . ?
C6 C10 C11 C12 177.6(3) . . . . ?
C7 C6 C10 Fe1 -59.6(2) . . . . ?
C7 C6 C10 C9 0.2(4) . . . . ?
C7 C6 C10 C11 -175.4(3) . . . . ?
C7 C8 C9 Fe1 58.4(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 Fe1 60.6(2) . . . . ?
C8 C9 C10 C6 0.4(4) . . . . ?
C8 C9 C10 C11 175.2(3) . . . . ?
C9 C10 C11 N1 -176.4(3) . . . . ?
C9 C10 C11 C12 3.1(6) . . . . ?
C10 C6 C7 Fe1 58.2(2) . . . . ?
C10 C6 C7 C8 -0.8(4) . . . . ?
C13 O1 N1 Pd1 71.3(3) . . . . ?
C13 O1 N1 C11 -108.3(3) . . . . ?
C15 P1 C21 C22 9.7(3) . . . . ?
C15 P1 C21 C26 -168.0(3) . . . . ?
C15 P1 C27 C28 -83.5(3) . . . . ?
C15 P1 C27 C32 92.2(3) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C15 C20 C19 3.0(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C15 -2.6(6) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C21 P1 C15 C16 -129.5(3) . . . . ?
C21 P1 C15 C20 53.8(3) . . . . ?
C21 P1 C27 C28 167.8(3) . . . . ?
C21 P1 C27 C32 -16.5(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C22 C23 C24 C25 -1.5(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C21 1.1(6) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
C27 P1 C15 C16 123.2(3) . . . . ?
C27 P1 C15 C20 -53.4(3) . . . . ?
C27 P1 C21 C22 115.6(3) . . . . ?
C27 P1 C21 C26 -62.1(3) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C27 C32 C31 0.1(6) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
