# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1535901'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-10 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 H32 Fe N O3 P Pd S, C4 H8 O'
_chemical_formula_sum            'C39 H40 Fe N O4 P Pd S'
_chemical_formula_weight         812.00

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   22.814(5)
_cell_length_b                   10.271(2)
_cell_length_c                   14.863(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3482.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    31983
_cell_measurement_theta_min      1.785
_cell_measurement_theta_max      27.000

_exptl_crystal_description       chunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            31983
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7549
_reflns_number_gt                6397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.995

_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       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0394P)²+5.0270P] 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 x determined using 2573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7549
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.63362(2) 0.32774(4) 0.55078(3) 0.02773(12) Uani 1 1 d . . . . .
Fe1 Fe 0.52362(5) 0.63384(11) 0.41235(8) 0.0390(2) Uani 1 1 d . . . . .
P1 P 0.57800(8) 0.32089(17) 0.42600(11) 0.0284(3) Uani 1 1 d . . . . .
S1 S 0.59545(9) 0.08080(18) 0.66220(12) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.6842(3) 0.3463(6) 0.6684(4) 0.0330(13) Uani 1 1 d . . . . .
H1A H 0.6717 0.2894 0.7112 0.040 Uiso 1 1 calc R U . . .
H1B H 0.7226 0.3301 0.6565 0.040 Uiso 1 1 calc R U . . .
O3 O 0.6235(3) 0.0979(8) 0.7484(4) 0.0536(18) Uani 1 1 d . . . . .
O1 O 0.5754(2) 0.2067(5) 0.6253(3) 0.0365(11) Uani 1 1 d . . . . .
O99 O 0.7866(3) 0.2056(6) 0.6111(4) 0.0443(13) Uani 1 1 d . . . . .
C50 C 0.6934(3) 0.4438(8) 0.4963(4) 0.0354(16) Uani 1 1 d . . . . .
O2 O 0.6294(3) 0.0086(6) 0.5982(4) 0.0568(16) Uani 1 1 d . . . . .
C61 C 0.6764(3) 0.4782(8) 0.6983(4) 0.0339(15) Uani 1 1 d . . . . .
C55 C 0.7128(3) 0.5505(6) 0.5476(6) 0.0332(13) Uani 1 1 d . . . . .
C31 C 0.5070(4) 0.4914(8) 0.3196(5) 0.0398(17) Uani 1 1 d . . . . .
H31A H 0.4720 0.4327 0.3194 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5068(3) 0.2512(7) 0.4512(4) 0.0316(14) Uani 1 1 d . . . . .
C51 C 0.7211(3) 0.4185(7) 0.4146(5) 0.0354(15) Uani 1 1 d . . . . .
H51A H 0.7094 0.3453 0.3800 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4819(3) 0.1528(7) 0.3992(5) 0.0345(15) Uani 1 1 d . . . . .
H15A H 0.5024 0.1222 0.3477 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4217(3) 0.2411(8) 0.5474(6) 0.0419(15) Uani 1 1 d . . . . .
H12A H 0.4009 0.2717 0.5986 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4754(3) 0.2946(8) 0.5260(4) 0.0354(16) Uani 1 1 d . . . . .
H11A H 0.4911 0.3618 0.5626 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4284(3) 0.0986(8) 0.4205(5) 0.0390(16) Uani 1 1 d . . . . .
H14A H 0.4126 0.0310 0.3843 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6017(4) 0.2306(9) 0.2505(5) 0.0420(18) Uani 1 1 d . . . . .
H25A H 0.5829 0.3072 0.2293 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3979(4) 0.1433(8) 0.4949(5) 0.0390(17) Uani 1 1 d . . . . .
H13A H 0.3609 0.1070 0.5098 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6887(3) 0.5786(7) 0.6384(5) 0.0355(16) Uani 1 1 d . . . . .
C32 C 0.5106(4) 0.6128(10) 0.2771(5) 0.051(2) Uani 1 1 d . . . . .
H32A H 0.4790 0.6552 0.2407 0.061 Uiso 1 1 calc R U . . .
C52 C 0.7655(3) 0.4984(9) 0.3829(5) 0.0411(18) Uani 1 1 d . . . . .
H52A H 0.7843 0.4788 0.3275 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5608(3) 0.4665(7) 0.3654(4) 0.0332(15) Uani 1 1 d . . . . .
C53 C 0.7824(4) 0.6056(9) 0.4314(5) 0.0450(19) Uani 1 1 d . . . . .
H53A H 0.8116 0.6626 0.4084 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5118(5) 0.8144(10) 0.4636(8) 0.068(3) Uani 1 1 d . . . . .
H42A H 0.5222 0.8980 0.4329 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5675(4) 0.6648(9) 0.2947(6) 0.050(2) Uani 1 1 d . . . . .
H33A H 0.5825 0.7507 0.2729 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6076(3) 0.2094(8) 0.3418(5) 0.0360(16) Uani 1 1 d . . . . .
C23 C 0.6514(4) 0.0299(10) 0.2194(6) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.6670 -0.0307 0.1775 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6233(4) 0.1391(10) 0.1897(6) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.6185 0.1529 0.1270 0.064 Uiso 1 1 calc R U . . .
C60 C 0.6538(4) 0.5037(9) 0.7826(5) 0.0411(18) Uani 1 1 d . . . . .
H60A H 0.6452 0.4336 0.8222 0.049 Uiso 1 1 calc R U . . .
C999 C 0.5297(4) -0.0025(9) 0.6807(6) 0.049(2) Uani 1 1 d . . . . .
H99A H 0.5085 -0.0114 0.6237 0.074 Uiso 1 1 calc R U . . .
H99B H 0.5056 0.0464 0.7236 0.074 Uiso 1 1 calc R U . . .
H99C H 0.5382 -0.0890 0.7052 0.074 Uiso 1 1 calc R U . . .
C43 C 0.5486(5) 0.7433(9) 0.5212(6) 0.059(2) Uani 1 1 d . . . . .
H43A H 0.5898 0.7666 0.5375 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6357(4) 0.0975(9) 0.3728(6) 0.045(2) Uani 1 1 d . . . . .
H21A H 0.6400 0.0825 0.4355 0.054 Uiso 1 1 calc R U . . .
C57 C 0.6779(4) 0.7065(8) 0.6671(6) 0.0433(18) Uani 1 1 d . . . . .
H57A H 0.6863 0.7772 0.6280 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7569(4) 0.6302(8) 0.5134(5) 0.0424(17) Uani 1 1 d . . . . .
H54A H 0.7696 0.7031 0.5475 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6572(4) 0.0079(9) 0.3108(6) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.6759 -0.0691 0.3315 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5981(4) 0.5770(8) 0.3502(5) 0.0421(18) Uani 1 1 d . . . . .
H34A H 0.6389 0.5885 0.3736 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5184(5) 0.6323(9) 0.5501(7) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.5338 0.5630 0.5910 0.076 Uiso 1 1 calc R U . . .
C96 C 0.7719(4) 0.1409(9) 0.5293(5) 0.051(2) Uani 1 1 d . . . . .
H96A H 0.7942 0.1786 0.4784 0.061 Uiso 1 1 calc R U . . .
H96B H 0.7295 0.1499 0.5166 0.061 Uiso 1 1 calc R U . . .
C59 C 0.6433(4) 0.6300(9) 0.8098(6) 0.048(2) Uani 1 1 d . . . . .
H59A H 0.6282 0.6469 0.8681 0.058 Uiso 1 1 calc R U . . .
C99 C 0.7871(5) 0.1079(11) 0.6795(7) 0.068(3) Uani 1 1 d . . . . .
H99D H 0.7482 0.1030 0.7089 0.082 Uiso 1 1 calc R U . . .
H99E H 0.8166 0.1300 0.7259 0.082 Uiso 1 1 calc R U . . .
C58 C 0.6550(4) 0.7311(9) 0.7521(6) 0.049(2) Uani 1 1 d . . . . .
H58A H 0.6474 0.8181 0.7703 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4629(5) 0.6360(11) 0.5113(7) 0.068(3) Uani 1 1 d . . . . .
H40A H 0.4316 0.5691 0.5200 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4575(5) 0.7494(12) 0.4576(7) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.4222 0.7781 0.4231 0.081 Uiso 1 1 calc R U . . .
C98 C 0.8012(8) -0.0151(13) 0.6392(8) 0.101(5) Uani 1 1 d . . . . .
H98A H 0.7773 -0.0856 0.6658 0.122 Uiso 1 1 calc R U . . .
H98B H 0.8432 -0.0361 0.6480 0.122 Uiso 1 1 calc R U . . .
C97 C 0.7876(5) 0.0009(10) 0.5416(9) 0.078(3) Uani 1 1 d . . . . .
H97A H 0.7544 -0.0558 0.5241 0.093 Uiso 1 1 calc R U . . .
H97B H 0.8221 -0.0220 0.5044 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C50 1.985(8) . ?
Pd1 N1 2.103(6) . ?
Pd1 O1 2.130(5) . ?
Pd1 P1 2.2483(17) . ?
Fe1 C40 2.021(11) . ?
Fe1 C34 2.021(9) . ?
Fe1 C42 2.023(10) . ?
Fe1 C41 2.034(10) . ?
Fe1 C33 2.040(9) . ?
Fe1 C30 2.040(7) . ?
Fe1 C32 2.044(8) . ?
Fe1 C31 2.046(8) . ?
Fe1 C44 2.050(11) . ?
Fe1 C43 2.050(9) . ?
P1 C30 1.789(7) . ?
P1 C10 1.815(8) . ?
P1 C20 1.826(8) . ?
S1 O2 1.434(6) . ?
S1 O3 1.443(6) . ?
S1 O1 1.477(5) . ?
S1 C999 1.749(8) . ?
N1 C61 1.437(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
O99 C96 1.426(10) . ?
O99 C99 1.429(11) . ?
C50 C51 1.394(10) . ?
C50 C55 1.405(10) . ?
C61 C60 1.380(10) . ?
C61 C56 1.391(10) . ?
C55 C54 1.393(10) . ?
C55 C56 1.486(11) . ?
C31 C32 1.401(12) . ?
C31 C30 1.426(10) . ?
C31 H31A 1.0000 . ?
C10 C15 1.394(10) . ?
C10 C11 1.396(9) . ?
C51 C52 1.386(10) . ?
C51 H51A 0.9500 . ?
C15 C14 1.377(10) . ?
C15 H15A 0.9500 . ?
C12 C11 1.378(10) . ?
C12 C13 1.383(11) . ?
C12 H12A 0.9500 . ?
C11 H11A 0.9500 . ?
C14 C13 1.386(11) . ?
C14 H14A 0.9500 . ?
C25 C20 1.380(11) . ?
C25 C24 1.394(12) . ?
C25 H25A 0.9500 . ?
C13 H13A 0.9500 . ?
C56 C57 1.403(11) . ?
C32 C33 1.427(13) . ?
C32 H32A 1.0000 . ?
C52 C53 1.372(12) . ?
C52 H52A 0.9500 . ?
C30 C34 1.436(10) . ?
C53 C54 1.374(12) . ?
C53 H53A 0.9500 . ?
C42 C43 1.404(14) . ?
C42 C41 1.411(16) . ?
C42 H42A 1.0000 . ?
C33 C34 1.409(11) . ?
C33 H33A 1.0000 . ?
C20 C21 1.394(12) . ?
C23 C24 1.365(14) . ?
C23 C22 1.384(13) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C60 C59 1.379(12) . ?
C60 H60A 0.9500 . ?
C999 H99A 0.9800 . ?
C999 H99B 0.9800 . ?
C999 H99C 0.9800 . ?
C43 C44 1.400(14) . ?
C43 H43A 1.0000 . ?
C21 C22 1.391(12) . ?
C21 H21A 0.9500 . ?
C57 C58 1.389(12) . ?
C57 H57A 0.9500 . ?
C54 H54A 0.9500 . ?
C22 H22A 0.9500 . ?
C34 H34A 1.0000 . ?
C44 C40 1.392(15) . ?
C44 H44A 1.0000 . ?
C96 C97 1.493(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C59 C58 1.373(13) . ?
C59 H59A 0.9500 . ?
C99 C98 1.434(17) . ?
C99 H99D 0.9900 . ?
C99 H99E 0.9900 . ?
C58 H58A 0.9500 . ?
C40 C41 1.417(16) . ?
C40 H40A 1.0000 . ?
C41 H41A 1.0000 . ?
C98 C97 1.492(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 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
C50 Pd1 N1 84.7(3) . . ?
C50 Pd1 O1 172.5(2) . . ?
N1 Pd1 O1 87.8(2) . . ?
C50 Pd1 P1 94.0(2) . . ?
N1 Pd1 P1 176.46(17) . . ?
O1 Pd1 P1 93.38(15) . . ?
C40 Fe1 C34 155.9(4) . . ?
C40 Fe1 C42 68.0(5) . . ?
C34 Fe1 C42 123.3(4) . . ?
C40 Fe1 C41 40.9(5) . . ?
C34 Fe1 C41 160.7(4) . . ?
C42 Fe1 C41 40.7(5) . . ?
C40 Fe1 C33 163.4(4) . . ?
C34 Fe1 C33 40.6(3) . . ?
C42 Fe1 C33 104.2(5) . . ?
C41 Fe1 C33 123.8(4) . . ?
C40 Fe1 C30 122.9(4) . . ?
C34 Fe1 C30 41.4(3) . . ?
C42 Fe1 C30 163.0(4) . . ?
C41 Fe1 C30 156.0(4) . . ?
C33 Fe1 C30 68.5(3) . . ?
C40 Fe1 C32 128.1(5) . . ?
C34 Fe1 C32 69.0(4) . . ?
C42 Fe1 C32 116.6(4) . . ?
C41 Fe1 C32 106.2(4) . . ?
C33 Fe1 C32 40.9(4) . . ?
C30 Fe1 C32 68.6(3) . . ?
C40 Fe1 C31 111.8(4) . . ?
C34 Fe1 C31 69.0(3) . . ?
C42 Fe1 C31 152.2(4) . . ?
C41 Fe1 C31 120.2(4) . . ?
C33 Fe1 C31 67.9(4) . . ?
C30 Fe1 C31 40.9(3) . . ?
C32 Fe1 C31 40.1(3) . . ?
C40 Fe1 C44 40.0(4) . . ?
C34 Fe1 C44 120.2(4) . . ?
C42 Fe1 C44 67.9(4) . . ?
C41 Fe1 C44 68.4(4) . . ?
C33 Fe1 C44 152.4(4) . . ?
C30 Fe1 C44 111.0(3) . . ?
C32 Fe1 C44 166.6(4) . . ?
C31 Fe1 C44 131.0(3) . . ?
C40 Fe1 C43 67.1(5) . . ?
C34 Fe1 C43 106.6(4) . . ?
C42 Fe1 C43 40.3(4) . . ?
C41 Fe1 C43 68.0(4) . . ?
C33 Fe1 C43 117.0(4) . . ?
C30 Fe1 C43 128.0(3) . . ?
C32 Fe1 C43 151.0(4) . . ?
C31 Fe1 C43 167.2(3) . . ?
C44 Fe1 C43 39.9(4) . . ?
C30 P1 C10 103.7(3) . . ?
C30 P1 C20 105.1(3) . . ?
C10 P1 C20 103.0(3) . . ?
C30 P1 Pd1 120.8(2) . . ?
C10 P1 Pd1 110.3(2) . . ?
C20 P1 Pd1 112.1(2) . . ?
O2 S1 O3 114.3(4) . . ?
O2 S1 O1 112.0(4) . . ?
O3 S1 O1 111.1(4) . . ?
O2 S1 C999 108.4(4) . . ?
O3 S1 C999 107.5(4) . . ?
O1 S1 C999 102.8(4) . . ?
C61 N1 Pd1 105.9(4) . . ?
C61 N1 H1A 110.5 . . ?
Pd1 N1 H1A 110.5 . . ?
C61 N1 H1B 110.5 . . ?
Pd1 N1 H1B 110.5 . . ?
H1A N1 H1B 108.7 . . ?
S1 O1 Pd1 120.7(3) . . ?
C96 O99 C99 106.4(7) . . ?
C51 C50 C55 118.4(7) . . ?
C51 C50 Pd1 123.7(6) . . ?
C55 C50 Pd1 117.6(5) . . ?
C60 C61 C56 121.1(7) . . ?
C60 C61 N1 120.4(7) . . ?
C56 C61 N1 118.4(6) . . ?
C54 C55 C50 119.2(7) . . ?
C54 C55 C56 119.0(7) . . ?
C50 C55 C56 121.8(6) . . ?
C32 C31 C30 109.0(7) . . ?
C32 C31 Fe1 69.9(5) . . ?
C30 C31 Fe1 69.4(4) . . ?
C32 C31 H31A 125.5 . . ?
C30 C31 H31A 125.5 . . ?
Fe1 C31 H31A 125.5 . . ?
C15 C10 C11 117.7(7) . . ?
C15 C10 P1 122.4(5) . . ?
C11 C10 P1 119.9(5) . . ?
C52 C51 C50 121.2(7) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C14 C15 C10 121.8(7) . . ?
C14 C15 H15A 119.1 . . ?
C10 C15 H15A 119.1 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C20 C25 C24 119.7(8) . . ?
C20 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C61 C56 C57 117.6(7) . . ?
C61 C56 C55 120.8(7) . . ?
C57 C56 C55 121.6(7) . . ?
C31 C32 C33 107.6(7) . . ?
C31 C32 Fe1 70.0(4) . . ?
C33 C32 Fe1 69.4(5) . . ?
C31 C32 H32A 126.2 . . ?
C33 C32 H32A 126.2 . . ?
Fe1 C32 H32A 126.2 . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C31 C30 C34 107.0(7) . . ?
C31 C30 P1 125.3(6) . . ?
C34 C30 P1 127.6(6) . . ?
C31 C30 Fe1 69.8(5) . . ?
C34 C30 Fe1 68.5(5) . . ?
P1 C30 Fe1 128.5(4) . . ?
C52 C53 C54 119.6(8) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C43 C42 C41 108.4(10) . . ?
C43 C42 Fe1 70.9(6) . . ?
C41 C42 Fe1 70.1(6) . . ?
C43 C42 H42A 125.8 . . ?
C41 C42 H42A 125.8 . . ?
Fe1 C42 H42A 125.8 . . ?
C34 C33 C32 108.6(8) . . ?
C34 C33 Fe1 69.0(5) . . ?
C32 C33 Fe1 69.7(5) . . ?
C34 C33 H33A 125.7 . . ?
C32 C33 H33A 125.7 . . ?
Fe1 C33 H33A 125.7 . . ?
C25 C20 C21 120.0(8) . . ?
C25 C20 P1 122.6(6) . . ?
C21 C20 P1 117.4(6) . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C59 C60 C61 120.6(8) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
S1 C999 H99A 109.5 . . ?
S1 C999 H99B 109.5 . . ?
H99A C999 H99B 109.5 . . ?
S1 C999 H99C 109.5 . . ?
H99A C999 H99C 109.5 . . ?
H99B C999 H99C 109.5 . . ?
C44 C43 C42 108.5(10) . . ?
C44 C43 Fe1 70.0(6) . . ?
C42 C43 Fe1 68.8(6) . . ?
C44 C43 H43A 125.7 . . ?
C42 C43 H43A 125.7 . . ?
Fe1 C43 H43A 125.7 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C58 C57 C56 120.9(8) . . ?
C58 C57 H57A 119.6 . . ?
C56 C57 H57A 119.6 . . ?
C53 C54 C55 121.5(8) . . ?
C53 C54 H54A 119.3 . . ?
C55 C54 H54A 119.3 . . ?
C23 C22 C21 120.5(9) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C33 C34 C30 107.7(7) . . ?
C33 C34 Fe1 70.4(5) . . ?
C30 C34 Fe1 70.0(4) . . ?
C33 C34 H34A 126.1 . . ?
C30 C34 H34A 126.1 . . ?
Fe1 C34 H34A 126.1 . . ?
C40 C44 C43 107.4(10) . . ?
C40 C44 Fe1 68.9(6) . . ?
C43 C44 Fe1 70.0(6) . . ?
C40 C44 H44A 126.3 . . ?
C43 C44 H44A 126.3 . . ?
Fe1 C44 H44A 126.3 . . ?
O99 C96 C97 106.7(8) . . ?
O99 C96 H96A 110.4 . . ?
C97 C96 H96A 110.4 . . ?
O99 C96 H96B 110.4 . . ?
C97 C96 H96B 110.4 . . ?
H96A C96 H96B 108.6 . . ?
C58 C59 C60 119.6(8) . . ?
C58 C59 H59A 120.2 . . ?
C60 C59 H59A 120.2 . . ?
O99 C99 C98 108.9(8) . . ?
O99 C99 H99D 109.9 . . ?
C98 C99 H99D 109.9 . . ?
O99 C99 H99E 109.9 . . ?
C98 C99 H99E 109.9 . . ?
H99D C99 H99E 108.3 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C44 C40 C41 109.6(11) . . ?
C44 C40 Fe1 71.2(6) . . ?
C41 C40 Fe1 70.0(6) . . ?
C44 C40 H40A 125.2 . . ?
C41 C40 H40A 125.2 . . ?
Fe1 C40 H40A 125.2 . . ?
C42 C41 C40 106.1(10) . . ?
C42 C41 Fe1 69.2(6) . . ?
C40 C41 Fe1 69.0(6) . . ?
C42 C41 H41A 126.9 . . ?
C40 C41 H41A 126.9 . . ?
Fe1 C41 H41A 126.9 . . ?
C99 C98 C97 105.2(9) . . ?
C99 C98 H98A 110.7 . . ?
C97 C98 H98A 110.7 . . ?
C99 C98 H98B 110.7 . . ?
C97 C98 H98B 110.7 . . ?
H98A C98 H98B 108.8 . . ?
C98 C97 C96 106.0(10) . . ?
C98 C97 H97A 110.5 . . ?
C96 C97 H97A 110.5 . . ?
C98 C97 H97B 110.5 . . ?
C96 C97 H97B 110.5 . . ?
H97A C97 H97B 108.7 . . ?

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
O2 S1 O1 Pd1 -44.2(5) . . . . ?
O3 S1 O1 Pd1 85.0(4) . . . . ?
C999 S1 O1 Pd1 -160.3(4) . . . . ?
Pd1 N1 C61 C60 121.0(6) . . . . ?
Pd1 N1 C61 C56 -54.9(7) . . . . ?
C51 C50 C55 C54 2.8(10) . . . . ?
Pd1 C50 C55 C54 176.7(5) . . . . ?
C51 C50 C55 C56 -175.5(6) . . . . ?
Pd1 C50 C55 C56 -1.6(9) . . . . ?
C30 P1 C10 C15 97.7(6) . . . . ?
C20 P1 C10 C15 -11.6(7) . . . . ?
Pd1 P1 C10 C15 -131.5(6) . . . . ?
C30 P1 C10 C11 -83.4(6) . . . . ?
C20 P1 C10 C11 167.3(6) . . . . ?
Pd1 P1 C10 C11 47.4(6) . . . . ?
C55 C50 C51 C52 -1.9(10) . . . . ?
Pd1 C50 C51 C52 -175.4(6) . . . . ?
C11 C10 C15 C14 -0.5(11) . . . . ?
P1 C10 C15 C14 178.4(6) . . . . ?
C13 C12 C11 C10 -0.1(12) . . . . ?
C15 C10 C11 C12 0.2(11) . . . . ?
P1 C10 C11 C12 -178.7(6) . . . . ?
C10 C15 C14 C13 0.7(11) . . . . ?
C11 C12 C13 C14 0.2(12) . . . . ?
C15 C14 C13 C12 -0.5(11) . . . . ?
C60 C61 C56 C57 0.8(11) . . . . ?
N1 C61 C56 C57 176.7(7) . . . . ?
C60 C61 C56 C55 -179.7(7) . . . . ?
N1 C61 C56 C55 -3.8(10) . . . . ?
C54 C55 C56 C61 -138.9(8) . . . . ?
C50 C55 C56 C61 39.4(10) . . . . ?
C54 C55 C56 C57 40.6(10) . . . . ?
C50 C55 C56 C57 -141.2(8) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
Fe1 C31 C32 C33 59.4(6) . . . . ?
C30 C31 C32 Fe1 -58.5(5) . . . . ?
C50 C51 C52 C53 -1.0(11) . . . . ?
C32 C31 C30 C34 0.2(9) . . . . ?
Fe1 C31 C30 C34 -58.6(5) . . . . ?
C32 C31 C30 P1 -177.6(6) . . . . ?
Fe1 C31 C30 P1 123.5(6) . . . . ?
C32 C31 C30 Fe1 58.8(6) . . . . ?
C10 P1 C30 C31 -21.2(7) . . . . ?
C20 P1 C30 C31 86.6(7) . . . . ?
Pd1 P1 C30 C31 -145.5(6) . . . . ?
C10 P1 C30 C34 161.4(7) . . . . ?
C20 P1 C30 C34 -90.8(7) . . . . ?
Pd1 P1 C30 C34 37.2(8) . . . . ?
C10 P1 C30 Fe1 70.1(5) . . . . ?
C20 P1 C30 Fe1 177.9(5) . . . . ?
Pd1 P1 C30 Fe1 -54.2(6) . . . . ?
C51 C52 C53 C54 2.9(12) . . . . ?
C31 C32 C33 C34 -1.7(10) . . . . ?
Fe1 C32 C33 C34 58.1(6) . . . . ?
C31 C32 C33 Fe1 -59.8(6) . . . . ?
C24 C25 C20 C21 0.5(13) . . . . ?
C24 C25 C20 P1 -177.5(7) . . . . ?
C30 P1 C20 C25 -14.5(8) . . . . ?
C10 P1 C20 C25 93.8(7) . . . . ?
Pd1 P1 C20 C25 -147.5(6) . . . . ?
C30 P1 C20 C21 167.4(7) . . . . ?
C10 P1 C20 C21 -84.2(7) . . . . ?
Pd1 P1 C20 C21 34.4(7) . . . . ?
C22 C23 C24 C25 1.7(15) . . . . ?
C20 C25 C24 C23 -1.3(14) . . . . ?
C56 C61 C60 C59 -0.8(12) . . . . ?
N1 C61 C60 C59 -176.6(7) . . . . ?
C41 C42 C43 C44 1.3(12) . . . . ?
Fe1 C42 C43 C44 -59.0(7) . . . . ?
C41 C42 C43 Fe1 60.3(7) . . . . ?
C25 C20 C21 C22 -0.2(13) . . . . ?
P1 C20 C21 C22 177.9(7) . . . . ?
C61 C56 C57 C58 -0.9(12) . . . . ?
C55 C56 C57 C58 179.7(7) . . . . ?
C52 C53 C54 C55 -2.0(12) . . . . ?
C50 C55 C54 C53 -0.9(11) . . . . ?
C56 C55 C54 C53 177.4(7) . . . . ?
C24 C23 C22 C21 -1.4(15) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C32 C33 C34 C30 1.8(10) . . . . ?
Fe1 C33 C34 C30 60.4(6) . . . . ?
C32 C33 C34 Fe1 -58.6(6) . . . . ?
C31 C30 C34 C33 -1.3(9) . . . . ?
P1 C30 C34 C33 176.5(6) . . . . ?
Fe1 C30 C34 C33 -60.7(6) . . . . ?
C31 C30 C34 Fe1 59.4(5) . . . . ?
P1 C30 C34 Fe1 -122.8(6) . . . . ?
C42 C43 C44 C40 -0.8(11) . . . . ?
Fe1 C43 C44 C40 -59.0(7) . . . . ?
C42 C43 C44 Fe1 58.2(7) . . . . ?
C99 O99 C96 C97 -22.8(10) . . . . ?
C61 C60 C59 C58 0.7(13) . . . . ?
C96 O99 C99 C98 27.5(13) . . . . ?
C60 C59 C58 C57 -0.8(13) . . . . ?
C56 C57 C58 C59 0.9(13) . . . . ?
C43 C44 C40 C41 0.0(11) . . . . ?
Fe1 C44 C40 C41 -59.7(7) . . . . ?
C43 C44 C40 Fe1 59.7(7) . . . . ?
C43 C42 C41 C40 -1.3(12) . . . . ?
Fe1 C42 C41 C40 59.5(7) . . . . ?
C43 C42 C41 Fe1 -60.8(7) . . . . ?
C44 C40 C41 C42 0.8(12) . . . . ?
Fe1 C40 C41 C42 -59.6(7) . . . . ?
C44 C40 C41 Fe1 60.4(7) . . . . ?
O99 C99 C98 C97 -20.5(16) . . . . ?
C99 C98 C97 C96 6.0(16) . . . . ?
O99 C96 C97 C98 10.3(13) . . . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1535900'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-10 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         'C34 H40 Cl Fe P Pd'
_chemical_formula_sum            'C34 H40 Cl Fe P Pd'
_chemical_formula_weight         677.33

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'
P P 0.1023 0.0942 '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'
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                   13.449(3)
_cell_length_b                   14.178(3)
_cell_length_c                   16.696(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.35(3)
_cell_angle_gamma                90
_cell_volume                     2965.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    31367
_cell_measurement_theta_min      1.676
_cell_measurement_theta_max      26.997

_exptl_crystal_description       chunk
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            31367
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6455
_reflns_number_gt                4738
_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       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0843P)²+0.9642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6455
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.31296(3) 0.40307(2) 0.02773(2) 0.04102(15) Uani 1 1 d . . . . .
Fe1 Fe 0.56561(5) 0.19029(5) 0.07409(4) 0.0456(2) Uani 1 1 d . . . . .
P1 P 0.36268(9) 0.25773(8) -0.00175(7) 0.0363(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30317(13) 0.45257(10) -0.10893(8) 0.0641(4) Uani 1 1 d . . . . .
C10 C 0.4257(3) 0.1743(3) 0.0866(3) 0.0393(9) Uani 1 1 d . . . . .
C11 C 0.4659(4) 0.0847(3) 0.0720(3) 0.0453(10) Uani 1 1 d . . . . .
H11A H 0.4304 0.0417 0.0223 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5635(4) 0.0671(4) 0.1406(3) 0.0539(12) Uani 1 1 d . . . . .
H12A H 0.6106 0.0111 0.1457 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5863(4) 0.1442(4) 0.1978(3) 0.0545(12) Uani 1 1 d . . . . .
H13A H 0.6525 0.1522 0.2501 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5026(4) 0.2105(3) 0.1663(3) 0.0439(10) Uani 1 1 d . . . . .
H14A H 0.4978 0.2721 0.1939 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4844(4) 0.2683(3) -0.0270(3) 0.0446(10) Uani 1 1 d . . . . .
C21 C 0.5670(4) 0.3243(4) 0.0318(3) 0.0520(12) Uani 1 1 d . . . . .
H21A H 0.5556 0.3824 0.0613 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6671(4) 0.2832(5) 0.0441(4) 0.0633(15) Uani 1 1 d . . . . .
H22A H 0.7380 0.3060 0.0846 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6491(4) 0.2015(5) -0.0080(4) 0.0672(16) Uani 1 1 d . . . . .
H23A H 0.7053 0.1568 -0.0108 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5365(4) 0.1904(4) -0.0519(3) 0.0526(12) Uani 1 1 d . . . . .
H24A H 0.5004 0.1392 -0.0934 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3225(5) 0.3877(4) 0.1560(3) 0.0539(12) Uani 1 1 d . . . . .
H30A H 0.2897 0.3301 0.1692 0.065 Uiso 1 1 calc R U . . .
H30B H 0.3917 0.4041 0.2013 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2533(5) 0.4627(4) 0.1198(3) 0.0645(15) Uani 1 1 d . . . . .
H31A H 0.1758 0.4561 0.1103 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2864(5) 0.5376(4) 0.0838(4) 0.0642(14) Uani 1 1 d . . . . .
H32A H 0.3508 0.5716 0.1213 0.077 Uiso 1 1 calc R U . . .
H32B H 0.2300 0.5794 0.0458 0.077 Uiso 1 1 calc R U . . .
C100 C 0.2686(3) 0.1884(3) -0.0867(3) 0.0345(8) Uani 1 1 d . . . . .
C101 C 0.2870(4) 0.1757(3) -0.1634(3) 0.0414(9) Uani 1 1 d . . . . .
H10A H 0.3449 0.2075 -0.1714 0.050 Uiso 1 1 calc R U . . .
C102 C 0.2223(4) 0.1178(3) -0.2274(3) 0.0426(9) Uani 1 1 d . . . . .
H10B H 0.2354 0.1100 -0.2792 0.051 Uiso 1 1 calc R U . . .
C103 C 0.1386(4) 0.0713(3) -0.2160(3) 0.0455(10) Uani 1 1 d . . . . .
H10C H 0.0972 0.0277 -0.2581 0.055 Uiso 1 1 calc R U . . .
C104 C 0.1148(4) 0.0880(3) -0.1437(3) 0.0421(9) Uani 1 1 d . . . . .
H10D H 0.0548 0.0578 -0.1380 0.050 Uiso 1 1 calc R U . . .
C105 C 0.1769(3) 0.1484(3) -0.0788(3) 0.0362(8) Uani 1 1 d . . . . .
C106 C 0.1414(3) 0.1735(3) -0.0058(3) 0.0374(9) Uani 1 1 d . . . . .
C107 C 0.1675(3) 0.1173(3) 0.0682(3) 0.0385(9) Uani 1 1 d . . . . .
C108 C 0.1335(4) 0.1451(3) 0.1338(3) 0.0424(9) Uani 1 1 d . . . . .
H10E H 0.1535 0.1083 0.1847 0.051 Uiso 1 1 calc R U . . .
C109 C 0.0713(4) 0.2248(3) 0.1274(3) 0.0433(10) Uani 1 1 d . . . . .
C110 C 0.0419(4) 0.2770(3) 0.0526(3) 0.0433(10) Uani 1 1 d . . . . .
H11B H -0.0024 0.3307 0.0466 0.052 Uiso 1 1 calc R U . . .
C111 C 0.0756(3) 0.2526(3) -0.0148(3) 0.0385(9) Uani 1 1 d . . . . .
C112 C 0.2211(3) 0.0219(3) 0.0746(3) 0.0434(10) Uani 1 1 d . . . . .
H11C H 0.2596 0.0214 0.0335 0.052 Uiso 1 1 calc R U . . .
C113 C 0.1355(4) -0.0550(4) 0.0469(5) 0.0632(15) Uani 1 1 d . . . . .
H11D H 0.1698 -0.1169 0.0530 0.095 Uiso 1 1 calc R U . . .
H11E H 0.0895 -0.0451 -0.0133 0.095 Uiso 1 1 calc R U . . .
H11F H 0.0924 -0.0522 0.0832 0.095 Uiso 1 1 calc R U . . .
C114 C 0.3019(5) -0.0002(4) 0.1640(3) 0.0622(14) Uani 1 1 d . . . . .
H11G H 0.3555 0.0502 0.1820 0.093 Uiso 1 1 calc R U . . .
H11H H 0.3372 -0.0603 0.1625 0.093 Uiso 1 1 calc R U . . .
H11I H 0.2651 -0.0045 0.2048 0.093 Uiso 1 1 calc R U . . .
C115 C 0.0313(4) 0.3075(3) -0.0990(3) 0.0456(10) Uani 1 1 d . . . . .
H11J H 0.0782 0.2935 -0.1323 0.055 Uiso 1 1 calc R U . . .
C116 C -0.0800(4) 0.2716(4) -0.1517(3) 0.0581(13) Uani 1 1 d . . . . .
H11K H -0.1074 0.3053 -0.2067 0.087 Uiso 1 1 calc R U . . .
H11L H -0.1276 0.2825 -0.1200 0.087 Uiso 1 1 calc R U . . .
H11M H -0.0768 0.2039 -0.1624 0.087 Uiso 1 1 calc R U . . .
C117 C 0.0289(5) 0.4136(4) -0.0893(4) 0.0539(12) Uani 1 1 d . . . . .
H11N H 0.0030 0.4431 -0.1463 0.081 Uiso 1 1 calc R U . . .
H11O H 0.1010 0.4365 -0.0563 0.081 Uiso 1 1 calc R U . . .
H11P H -0.0190 0.4298 -0.0589 0.081 Uiso 1 1 calc R U . . .
C118 C 0.0357(4) 0.2497(4) 0.2020(3) 0.0512(11) Uani 1 1 d . . . . .
H11Q H 0.1010 0.2492 0.2557 0.061 Uiso 1 1 calc R U . . .
C119 C -0.0396(6) 0.1730(4) 0.2122(5) 0.0763(19) Uani 1 1 d . . . . .
H11R H -0.0015 0.1127 0.2259 0.114 Uiso 1 1 calc R U . . .
H11S H -0.1013 0.1669 0.1584 0.114 Uiso 1 1 calc R U . . .
H11T H -0.0639 0.1905 0.2589 0.114 Uiso 1 1 calc R U . . .
C120 C -0.0149(5) 0.3460(5) 0.1957(4) 0.0655(14) Uani 1 1 d . . . . .
H12B H 0.0337 0.3941 0.1888 0.098 Uiso 1 1 calc R U . . .
H12C H -0.0292 0.3587 0.2482 0.098 Uiso 1 1 calc R U . . .
H12D H -0.0821 0.3476 0.1459 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C30 2.110(5) . ?
Pd1 C31 2.149(5) . ?
Pd1 C32 2.210(5) . ?
Pd1 P1 2.2750(12) . ?
Pd1 Cl1 2.3446(13) . ?
Fe1 C10 1.981(4) . ?
Fe1 C20 1.981(5) . ?
Fe1 C24 1.994(5) . ?
Fe1 C11 2.001(5) . ?
Fe1 C21 2.030(5) . ?
Fe1 C14 2.030(4) . ?
Fe1 C23 2.070(5) . ?
Fe1 C12 2.075(6) . ?
Fe1 C22 2.085(5) . ?
Fe1 C13 2.086(5) . ?
Fe1 P1 2.7294(15) . ?
P1 C100 1.809(4) . ?
P1 C10 1.840(4) . ?
P1 C20 1.840(4) . ?
C10 C11 1.436(6) . ?
C10 C14 1.450(6) . ?
C11 C12 1.415(7) . ?
C11 H11A 1.0000 . ?
C12 C13 1.410(8) . ?
C12 H12A 1.0000 . ?
C13 C14 1.413(7) . ?
C13 H13A 1.0000 . ?
C14 H14A 1.0000 . ?
C20 C21 1.427(7) . ?
C20 C24 1.447(7) . ?
C21 C22 1.413(8) . ?
C21 H21A 1.0000 . ?
C22 C23 1.416(8) . ?
C22 H22A 1.0000 . ?
C23 C24 1.431(7) . ?
C23 H23A 1.0000 . ?
C24 H24A 1.0000 . ?
C30 C31 1.397(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.372(8) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C100 C101 1.403(5) . ?
C100 C105 1.406(6) . ?
C101 C102 1.377(6) . ?
C101 H10A 0.9500 . ?
C102 C103 1.376(7) . ?
C102 H10B 0.9500 . ?
C103 C104 1.377(6) . ?
C103 H10C 0.9500 . ?
C104 C105 1.395(6) . ?
C104 H10D 0.9500 . ?
C105 C106 1.504(6) . ?
C106 C107 1.402(6) . ?
C106 C111 1.404(6) . ?
C107 C108 1.389(6) . ?
C107 C112 1.519(6) . ?
C108 C109 1.386(6) . ?
C108 H10E 0.9500 . ?
C109 C110 1.380(6) . ?
C109 C118 1.530(6) . ?
C110 C111 1.400(6) . ?
C110 H11B 0.9500 . ?
C111 C115 1.526(6) . ?
C112 C114 1.524(7) . ?
C112 C113 1.529(7) . ?
C112 H11C 1.0000 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 C117 1.515(7) . ?
C115 C116 1.522(7) . ?
C115 H11J 1.0000 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C118 C120 1.512(8) . ?
C118 C119 1.537(8) . ?
C118 H11Q 1.0000 . ?
C119 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 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
C30 Pd1 C31 38.3(2) . . ?
C30 Pd1 C32 67.6(2) . . ?
C31 Pd1 C32 36.6(2) . . ?
C30 Pd1 P1 102.24(14) . . ?
C31 Pd1 P1 136.61(17) . . ?
C32 Pd1 P1 168.18(17) . . ?
C30 Pd1 Cl1 168.52(15) . . ?
C31 Pd1 Cl1 132.45(16) . . ?
C32 Pd1 Cl1 101.17(16) . . ?
P1 Pd1 Cl1 88.70(5) . . ?
C10 Fe1 C20 84.48(18) . . ?
C10 Fe1 C24 106.40(19) . . ?
C20 Fe1 C24 42.7(2) . . ?
C10 Fe1 C11 42.26(18) . . ?
C20 Fe1 C11 104.17(19) . . ?
C24 Fe1 C11 96.3(2) . . ?
C10 Fe1 C21 105.85(19) . . ?
C20 Fe1 C21 41.65(19) . . ?
C24 Fe1 C21 69.9(2) . . ?
C11 Fe1 C21 141.7(2) . . ?
C10 Fe1 C14 42.37(18) . . ?
C20 Fe1 C14 108.36(18) . . ?
C24 Fe1 C14 145.49(19) . . ?
C11 Fe1 C14 69.94(19) . . ?
C21 Fe1 C14 101.0(2) . . ?
C10 Fe1 C23 147.6(2) . . ?
C20 Fe1 C23 69.9(2) . . ?
C24 Fe1 C23 41.2(2) . . ?
C11 Fe1 C23 124.6(2) . . ?
C21 Fe1 C23 67.8(2) . . ?
C14 Fe1 C23 165.5(2) . . ?
C10 Fe1 C12 69.42(19) . . ?
C20 Fe1 C12 144.60(19) . . ?
C24 Fe1 C12 122.0(2) . . ?
C11 Fe1 C12 40.6(2) . . ?
C21 Fe1 C12 167.9(2) . . ?
C14 Fe1 C12 67.8(2) . . ?
C23 Fe1 C12 122.3(2) . . ?
C10 Fe1 C22 145.9(2) . . ?
C20 Fe1 C22 69.4(2) . . ?
C24 Fe1 C22 68.9(2) . . ?
C11 Fe1 C22 164.0(2) . . ?
C21 Fe1 C22 40.1(2) . . ?
C14 Fe1 C22 125.7(2) . . ?
C23 Fe1 C22 39.8(2) . . ?
C12 Fe1 C22 142.9(2) . . ?
C10 Fe1 C13 69.46(19) . . ?
C20 Fe1 C13 148.46(19) . . ?
C24 Fe1 C13 161.6(2) . . ?
C11 Fe1 C13 68.3(2) . . ?
C21 Fe1 C13 128.5(2) . . ?
C14 Fe1 C13 40.12(19) . . ?
C23 Fe1 C13 140.4(2) . . ?
C12 Fe1 C13 39.6(2) . . ?
C22 Fe1 C13 124.9(2) . . ?
C10 Fe1 P1 42.36(13) . . ?
C20 Fe1 P1 42.37(13) . . ?
C24 Fe1 P1 74.41(15) . . ?
C11 Fe1 P1 72.75(14) . . ?
C21 Fe1 P1 69.20(14) . . ?
C14 Fe1 P1 71.31(13) . . ?
C23 Fe1 P1 110.98(19) . . ?
C12 Fe1 P1 109.68(15) . . ?
C22 Fe1 P1 107.40(19) . . ?
C13 Fe1 P1 108.64(14) . . ?
C100 P1 C10 105.43(19) . . ?
C100 P1 C20 106.96(19) . . ?
C10 P1 C20 92.7(2) . . ?
C100 P1 Pd1 118.99(14) . . ?
C10 P1 Pd1 119.65(14) . . ?
C20 P1 Pd1 109.40(16) . . ?
C100 P1 Fe1 118.01(14) . . ?
C10 P1 Fe1 46.51(13) . . ?
C20 P1 Fe1 46.52(16) . . ?
Pd1 P1 Fe1 122.68(5) . . ?
C11 C10 C14 106.4(4) . . ?
C11 C10 P1 121.6(3) . . ?
C14 C10 P1 118.4(3) . . ?
C11 C10 Fe1 69.6(2) . . ?
C14 C10 Fe1 70.6(2) . . ?
P1 C10 Fe1 91.13(18) . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 Fe1 72.5(3) . . ?
C10 C11 Fe1 68.1(2) . . ?
C12 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe1 C11 H11A 125.8 . . ?
C13 C12 C11 108.7(4) . . ?
C13 C12 Fe1 70.6(3) . . ?
C11 C12 Fe1 66.9(3) . . ?
C13 C12 H12A 125.6 . . ?
C11 C12 H12A 125.6 . . ?
Fe1 C12 H12A 125.6 . . ?
C12 C13 C14 108.4(4) . . ?
C12 C13 Fe1 69.8(3) . . ?
C14 C13 Fe1 67.8(3) . . ?
C12 C13 H13A 125.7 . . ?
C14 C13 H13A 125.7 . . ?
Fe1 C13 H13A 125.7 . . ?
C13 C14 C10 108.1(4) . . ?
C13 C14 Fe1 72.1(3) . . ?
C10 C14 Fe1 67.0(2) . . ?
C13 C14 H14A 125.9 . . ?
C10 C14 H14A 125.9 . . ?
Fe1 C14 H14A 125.9 . . ?
C21 C20 C24 106.6(4) . . ?
C21 C20 P1 115.0(3) . . ?
C24 C20 P1 124.6(3) . . ?
C21 C20 Fe1 71.0(3) . . ?
C24 C20 Fe1 69.1(3) . . ?
P1 C20 Fe1 91.11(19) . . ?
C22 C21 C20 109.4(5) . . ?
C22 C21 Fe1 72.0(3) . . ?
C20 C21 Fe1 67.3(3) . . ?
C22 C21 H21A 125.3 . . ?
C20 C21 H21A 125.3 . . ?
Fe1 C21 H21A 125.3 . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 Fe1 67.8(3) . . ?
C23 C22 Fe1 69.5(3) . . ?
C21 C22 H22A 126.0 . . ?
C23 C22 H22A 126.0 . . ?
Fe1 C22 H22A 126.0 . . ?
C22 C23 C24 108.4(5) . . ?
C22 C23 Fe1 70.6(3) . . ?
C24 C23 Fe1 66.6(3) . . ?
C22 C23 H23A 125.7 . . ?
C24 C23 H23A 125.7 . . ?
Fe1 C23 H23A 125.7 . . ?
C23 C24 C20 107.6(4) . . ?
C23 C24 Fe1 72.3(3) . . ?
C20 C24 Fe1 68.2(3) . . ?
C23 C24 H24A 126.2 . . ?
C20 C24 H24A 126.2 . . ?
Fe1 C24 H24A 126.2 . . ?
C31 C30 Pd1 72.4(3) . . ?
C31 C30 H30A 116.3 . . ?
Pd1 C30 H30A 116.3 . . ?
C31 C30 H30B 116.3 . . ?
Pd1 C30 H30B 116.3 . . ?
H30A C30 H30B 113.3 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 Pd1 74.1(3) . . ?
C30 C31 Pd1 69.3(3) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
Pd1 C31 H31A 119.3 . . ?
C31 C32 Pd1 69.3(3) . . ?
C31 C32 H32A 116.7 . . ?
Pd1 C32 H32A 116.7 . . ?
C31 C32 H32B 116.7 . . ?
Pd1 C32 H32B 116.7 . . ?
H32A C32 H32B 113.7 . . ?
C101 C100 C105 119.1(4) . . ?
C101 C100 P1 118.7(3) . . ?
C105 C100 P1 122.2(3) . . ?
C102 C101 C100 120.9(4) . . ?
C102 C101 H10A 119.6 . . ?
C100 C101 H10A 119.6 . . ?
C103 C102 C101 119.8(4) . . ?
C103 C102 H10B 120.1 . . ?
C101 C102 H10B 120.1 . . ?
C102 C103 C104 120.1(4) . . ?
C102 C103 H10C 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C103 C104 C105 121.5(4) . . ?
C103 C104 H10D 119.2 . . ?
C105 C104 H10D 119.2 . . ?
C104 C105 C100 118.1(4) . . ?
C104 C105 C106 119.9(4) . . ?
C100 C105 C106 121.9(4) . . ?
C107 C106 C111 119.6(4) . . ?
C107 C106 C105 121.8(4) . . ?
C111 C106 C105 118.5(4) . . ?
C108 C107 C106 119.0(4) . . ?
C108 C107 C112 118.8(4) . . ?
C106 C107 C112 121.9(4) . . ?
C109 C108 C107 122.3(4) . . ?
C109 C108 H10E 118.9 . . ?
C107 C108 H10E 118.9 . . ?
C110 C109 C108 118.2(4) . . ?
C110 C109 C118 122.8(4) . . ?
C108 C109 C118 119.0(4) . . ?
C109 C110 C111 121.7(4) . . ?
C109 C110 H11B 119.2 . . ?
C111 C110 H11B 119.2 . . ?
C110 C111 C106 119.2(4) . . ?
C110 C111 C115 118.9(4) . . ?
C106 C111 C115 121.7(4) . . ?
C107 C112 C114 113.8(4) . . ?
C107 C112 C113 109.1(4) . . ?
C114 C112 C113 109.9(5) . . ?
C107 C112 H11C 107.9 . . ?
C114 C112 H11C 107.9 . . ?
C113 C112 H11C 107.9 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C117 C115 C116 109.8(4) . . ?
C117 C115 C111 115.0(4) . . ?
C116 C115 C111 109.5(4) . . ?
C117 C115 H11J 107.4 . . ?
C116 C115 H11J 107.4 . . ?
C111 C115 H11J 107.4 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
C115 C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C115 C117 H11P 109.5 . . ?
H11N C117 H11P 109.5 . . ?
H11O C117 H11P 109.5 . . ?
C120 C118 C109 114.7(4) . . ?
C120 C118 C119 110.4(5) . . ?
C109 C118 C119 109.9(4) . . ?
C120 C118 H11Q 107.2 . . ?
C109 C118 H11Q 107.2 . . ?
C119 C118 H11Q 107.2 . . ?
C118 C119 H11R 109.5 . . ?
C118 C119 H11S 109.5 . . ?
H11R C119 H11S 109.5 . . ?
C118 C119 H11T 109.5 . . ?
H11R C119 H11T 109.5 . . ?
H11S C119 H11T 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 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
C100 P1 C10 C11 47.6(4) . . . . ?
C20 P1 C10 C11 -60.9(4) . . . . ?
Pd1 P1 C10 C11 -175.1(3) . . . . ?
Fe1 P1 C10 C11 -66.6(3) . . . . ?
C100 P1 C10 C14 -177.3(3) . . . . ?
C20 P1 C10 C14 74.3(4) . . . . ?
Pd1 P1 C10 C14 -39.9(4) . . . . ?
Fe1 P1 C10 C14 68.5(3) . . . . ?
C100 P1 C10 Fe1 114.18(18) . . . . ?
C20 P1 C10 Fe1 5.7(2) . . . . ?
Pd1 P1 C10 Fe1 -108.45(13) . . . . ?
C14 C10 C11 C12 0.3(5) . . . . ?
P1 C10 C11 C12 140.0(4) . . . . ?
Fe1 C10 C11 C12 61.7(4) . . . . ?
C14 C10 C11 Fe1 -61.5(3) . . . . ?
P1 C10 C11 Fe1 78.2(3) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
Fe1 C11 C12 C13 58.3(4) . . . . ?
C10 C11 C12 Fe1 -58.9(3) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
Fe1 C12 C13 C14 56.8(4) . . . . ?
C11 C12 C13 Fe1 -56.1(4) . . . . ?
C12 C13 C14 C10 -0.6(6) . . . . ?
Fe1 C13 C14 C10 57.4(3) . . . . ?
C12 C13 C14 Fe1 -58.0(4) . . . . ?
C11 C10 C14 C13 0.2(5) . . . . ?
P1 C10 C14 C13 -141.0(4) . . . . ?
Fe1 C10 C14 C13 -60.6(3) . . . . ?
C11 C10 C14 Fe1 60.8(3) . . . . ?
P1 C10 C14 Fe1 -80.5(3) . . . . ?
C100 P1 C20 C21 177.7(4) . . . . ?
C10 P1 C20 C21 -75.3(4) . . . . ?
Pd1 P1 C20 C21 47.6(4) . . . . ?
Fe1 P1 C20 C21 -69.5(4) . . . . ?
C100 P1 C20 C24 -47.6(5) . . . . ?
C10 P1 C20 C24 59.5(4) . . . . ?
Pd1 P1 C20 C24 -177.7(4) . . . . ?
Fe1 P1 C20 C24 65.2(4) . . . . ?
C100 P1 C20 Fe1 -112.79(18) . . . . ?
C10 P1 C20 Fe1 -5.7(2) . . . . ?
Pd1 P1 C20 Fe1 117.07(13) . . . . ?
C24 C20 C21 C22 -0.4(6) . . . . ?
P1 C20 C21 C22 142.0(4) . . . . ?
Fe1 C20 C21 C22 59.9(4) . . . . ?
C24 C20 C21 Fe1 -60.3(3) . . . . ?
P1 C20 C21 Fe1 82.1(3) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
Fe1 C21 C22 C23 58.1(4) . . . . ?
C20 C21 C22 Fe1 -57.1(3) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
Fe1 C22 C23 C24 55.8(4) . . . . ?
C21 C22 C23 Fe1 -57.0(4) . . . . ?
C22 C23 C24 C20 1.0(7) . . . . ?
Fe1 C23 C24 C20 59.3(3) . . . . ?
C22 C23 C24 Fe1 -58.3(4) . . . . ?
C21 C20 C24 C23 -0.4(6) . . . . ?
P1 C20 C24 C23 -138.1(4) . . . . ?
Fe1 C20 C24 C23 -61.9(4) . . . . ?
C21 C20 C24 Fe1 61.5(3) . . . . ?
P1 C20 C24 Fe1 -76.3(4) . . . . ?
Pd1 C30 C31 C32 -55.8(5) . . . . ?
C30 C31 C32 Pd1 53.6(5) . . . . ?
C10 P1 C100 C101 -113.7(3) . . . . ?
C20 P1 C100 C101 -15.8(4) . . . . ?
Pd1 P1 C100 C101 108.6(3) . . . . ?
Fe1 P1 C100 C101 -65.1(4) . . . . ?
C10 P1 C100 C105 67.4(4) . . . . ?
C20 P1 C100 C105 165.2(3) . . . . ?
Pd1 P1 C100 C105 -70.3(4) . . . . ?
Fe1 P1 C100 C105 116.0(3) . . . . ?
C105 C100 C101 C102 -6.0(6) . . . . ?
P1 C100 C101 C102 175.0(3) . . . . ?
C100 C101 C102 C103 -0.3(7) . . . . ?
C101 C102 C103 C104 4.8(7) . . . . ?
C102 C103 C104 C105 -3.0(7) . . . . ?
C103 C104 C105 C100 -3.3(6) . . . . ?
C103 C104 C105 C106 173.0(4) . . . . ?
C101 C100 C105 C104 7.6(6) . . . . ?
P1 C100 C105 C104 -173.5(3) . . . . ?
C101 C100 C105 C106 -168.6(4) . . . . ?
P1 C100 C105 C106 10.3(5) . . . . ?
C104 C105 C106 C107 86.9(5) . . . . ?
C100 C105 C106 C107 -96.9(5) . . . . ?
C104 C105 C106 C111 -89.5(5) . . . . ?
C100 C105 C106 C111 86.6(5) . . . . ?
C111 C106 C107 C108 -4.5(6) . . . . ?
C105 C106 C107 C108 179.1(4) . . . . ?
C111 C106 C107 C112 168.7(4) . . . . ?
C105 C106 C107 C112 -7.7(6) . . . . ?
C106 C107 C108 C109 2.4(7) . . . . ?
C112 C107 C108 C109 -171.1(4) . . . . ?
C107 C108 C109 C110 0.8(7) . . . . ?
C107 C108 C109 C118 179.0(4) . . . . ?
C108 C109 C110 C111 -1.8(7) . . . . ?
C118 C109 C110 C111 180.0(4) . . . . ?
C109 C110 C111 C106 -0.3(7) . . . . ?
C109 C110 C111 C115 174.1(4) . . . . ?
C107 C106 C111 C110 3.5(6) . . . . ?
C105 C106 C111 C110 -180.0(4) . . . . ?
C107 C106 C111 C115 -170.8(4) . . . . ?
C105 C106 C111 C115 5.8(6) . . . . ?
C108 C107 C112 C114 -43.1(6) . . . . ?
C106 C107 C112 C114 143.6(4) . . . . ?
C108 C107 C112 C113 80.0(5) . . . . ?
C106 C107 C112 C113 -93.2(5) . . . . ?
C110 C111 C115 C117 44.9(6) . . . . ?
C106 C111 C115 C117 -140.8(5) . . . . ?
C110 C111 C115 C116 -79.3(5) . . . . ?
C106 C111 C115 C116 95.0(5) . . . . ?
C110 C109 C118 C120 -11.9(7) . . . . ?
C108 C109 C118 C120 169.9(5) . . . . ?
C110 C109 C118 C119 113.2(6) . . . . ?
C108 C109 C118 C119 -65.0(6) . . . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.152



