# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_pv6
_database_code_depnum_ccdc_archive 'CCDC 1882120'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C24 H21 Fe O P'
_chemical_formula_sum            'C24 H21 Fe O P'
_chemical_formula_weight         412.23

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'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   8.2802(3)
_cell_length_b                   16.2564(6)
_cell_length_c                   14.4338(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.3880(10)
_cell_angle_gamma                90
_cell_volume                     1934.30(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9040
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   0.71
_exptl_transmission_factor_max   0.82
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            15957
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4437
_reflns_number_gt                3982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0312P)²+0.9328P] 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_number_reflns         4437
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.71054(2) 0.15598(2) 0.86332(2) 0.01733(7) Uani 1 1 d . . . . .
P P 0.37146(4) 0.27908(2) 0.84568(2) 0.01637(8) Uani 1 1 d . . . . .
O O 1.09379(13) 0.02678(8) 0.90470(8) 0.0332(3) Uani 1 1 d . . . . .
C1 C 0.87998(17) 0.08449(9) 0.80907(10) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.93418(19) 0.16812(10) 0.81508(12) 0.0278(3) Uani 1 1 d . . . . .
H2 H 1.0301 0.1876 0.8495 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8195(2) 0.21668(11) 0.76063(12) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.8252 0.2745 0.7523 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6947(2) 0.16456(10) 0.72058(11) 0.0286(4) Uani 1 1 d . . . . .
H4 H 0.6030 0.1816 0.6807 0.034 Uiso 1 1 calc R U . . .
C5 C 0.72980(18) 0.08279(10) 0.75009(9) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.6659 0.0355 0.7339 0.027 Uiso 1 1 calc R U . . .
C6 C 0.51794(16) 0.21513(8) 0.91287(9) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.50108(18) 0.12763(9) 0.92122(10) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.4138 0.0954 0.8934 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6371(2) 0.09760(10) 0.97809(10) 0.0265(3) Uani 1 1 d . . . . .
H8 H 0.6566 0.0418 0.9950 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7391(2) 0.16514(10) 1.00545(10) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.8388 0.1623 1.0437 0.033 Uiso 1 1 calc R U . . .
C10 C 0.66639(18) 0.23773(9) 0.96573(10) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.7089 0.2919 0.9730 0.026 Uiso 1 1 calc R U . . .
C11 C 0.96003(18) 0.01672(10) 0.86313(10) 0.0238(3) Uani 1 1 d . . . . .
C12 C 0.24521(16) 0.31297(8) 0.93639(9) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.12218(18) 0.36978(10) 0.91145(10) 0.0232(3) Uani 1 1 d . . . . .
H13 H 0.1122 0.3926 0.8506 0.028 Uiso 1 1 calc R U . . .
C14 C 0.01428(18) 0.39324(10) 0.97466(11) 0.0276(3) Uani 1 1 d . . . . .
H14 H -0.0682 0.4323 0.9570 0.033 Uiso 1 1 calc R U . . .
C15 C 0.02625(19) 0.36002(10) 1.06304(11) 0.0276(3) Uani 1 1 d . . . . .
H15 H -0.0482 0.3759 1.1060 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1468(2) 0.30362(10) 1.08879(11) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.1554 0.2808 1.1496 0.033 Uiso 1 1 calc R U . . .
C17 C 0.25589(18) 0.28013(9) 1.02585(10) 0.0224(3) Uani 1 1 d . . . . .
H17 H 0.3385 0.2413 1.0442 0.027 Uiso 1 1 calc R U . . .
C18 C 0.49389(16) 0.37092(8) 0.82839(9) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.54982(18) 0.38127(9) 0.74079(9) 0.0199(3) Uani 1 1 d . . . . .
H19 H 0.5186 0.3431 0.6926 0.024 Uiso 1 1 calc R U . . .
C20 C 0.65045(19) 0.44669(9) 0.72339(10) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.6895 0.4523 0.6639 0.028 Uiso 1 1 calc R U . . .
C21 C 0.69384(18) 0.50355(9) 0.79229(10) 0.0231(3) Uani 1 1 d . . . . .
H21 H 0.7623 0.5484 0.7802 0.028 Uiso 1 1 calc R U . . .
C22 C 0.63717(18) 0.49505(9) 0.87927(10) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.6659 0.5345 0.9265 0.026 Uiso 1 1 calc R U . . .
C23 C 0.53850(17) 0.42897(9) 0.89740(9) 0.0192(3) Uani 1 1 d . . . . .
H23 H 0.5010 0.4232 0.9573 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8748(2) -0.06450(10) 0.86595(12) 0.0344(4) Uani 1 1 d . . . . .
H24A H 0.9279 -0.1046 0.8282 0.052 Uiso 1 1 calc R U . . .
H24B H 0.7612 -0.0580 0.8411 0.052 Uiso 1 1 calc R U . . .
H24C H 0.8796 -0.0840 0.9304 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.0344(14) . ?
Fe C5 2.0399(14) . ?
Fe C10 2.0461(14) . ?
Fe C7 2.0472(14) . ?
Fe C6 2.0478(13) . ?
Fe C2 2.0482(15) . ?
Fe C9 2.0484(15) . ?
Fe C8 2.0505(15) . ?
Fe C4 2.0568(15) . ?
Fe C3 2.0580(16) . ?
P C6 1.8087(14) . ?
P C18 1.8348(14) . ?
P C12 1.8351(14) . ?
O C11 1.2201(19) . ?
C1 C2 1.432(2) . ?
C1 C5 1.440(2) . ?
C1 C11 1.471(2) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.432(2) . ?
C6 C7 1.435(2) . ?
C7 C8 1.416(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.499(2) . ?
C12 C17 1.3924(19) . ?
C12 C13 1.397(2) . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.3965(19) . ?
C18 C19 1.3969(18) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C1 Fe C5 41.39(6) . . ?
C1 Fe C10 145.65(6) . . ?
C5 Fe C10 172.06(6) . . ?
C1 Fe C7 132.05(6) . . ?
C5 Fe C7 109.19(6) . . ?
C10 Fe C7 68.63(6) . . ?
C1 Fe C6 172.10(6) . . ?
C5 Fe C6 132.51(6) . . ?
C10 Fe C6 40.96(6) . . ?
C7 Fe C6 41.04(6) . . ?
C1 Fe C2 41.06(6) . . ?
C5 Fe C2 69.06(6) . . ?
C10 Fe C2 114.31(6) . . ?
C7 Fe C2 171.16(6) . . ?
C6 Fe C2 146.31(6) . . ?
C1 Fe C9 114.07(6) . . ?
C5 Fe C9 146.56(6) . . ?
C10 Fe C9 40.61(6) . . ?
C7 Fe C9 68.30(6) . . ?
C6 Fe C9 68.70(6) . . ?
C2 Fe C9 108.08(7) . . ?
C1 Fe C8 108.31(6) . . ?
C5 Fe C8 115.39(6) . . ?
C10 Fe C8 68.30(6) . . ?
C7 Fe C8 40.44(6) . . ?
C6 Fe C8 68.61(6) . . ?
C2 Fe C8 131.73(7) . . ?
C9 Fe C8 40.51(7) . . ?
C1 Fe C4 68.57(6) . . ?
C5 Fe C4 40.49(6) . . ?
C10 Fe C4 132.90(6) . . ?
C7 Fe C4 116.58(7) . . ?
C6 Fe C4 109.85(6) . . ?
C2 Fe C4 68.13(7) . . ?
C9 Fe C4 171.41(7) . . ?
C8 Fe C4 147.65(7) . . ?
C1 Fe C3 68.40(6) . . ?
C5 Fe C3 68.29(7) . . ?
C10 Fe C3 109.21(7) . . ?
C7 Fe C3 147.93(7) . . ?
C6 Fe C3 115.77(6) . . ?
C2 Fe C3 40.32(7) . . ?
C9 Fe C3 132.01(7) . . ?
C8 Fe C3 170.81(7) . . ?
C4 Fe C3 40.28(7) . . ?
C6 P C18 100.91(6) . . ?
C6 P C12 100.85(6) . . ?
C18 P C12 102.22(6) . . ?
C2 C1 C5 107.60(13) . . ?
C2 C1 C11 123.77(14) . . ?
C5 C1 C11 128.34(14) . . ?
C2 C1 Fe 69.99(8) . . ?
C5 C1 Fe 69.51(8) . . ?
C11 C1 Fe 121.09(10) . . ?
C3 C2 C1 107.81(14) . . ?
C3 C2 Fe 70.21(9) . . ?
C1 C2 Fe 68.95(8) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.59(15) . . ?
C2 C3 Fe 69.47(9) . . ?
C4 C3 Fe 69.82(9) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.49(14) . . ?
C3 C4 Fe 69.91(9) . . ?
C5 C4 Fe 69.12(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.8 . . ?
C4 C5 C1 107.51(14) . . ?
C4 C5 Fe 70.40(9) . . ?
C1 C5 Fe 69.10(8) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 107.14(12) . . ?
C10 C6 P 129.56(11) . . ?
C7 C6 P 123.29(11) . . ?
C10 C6 Fe 69.45(8) . . ?
C7 C6 Fe 69.46(8) . . ?
P C6 Fe 125.99(7) . . ?
C8 C7 C6 108.18(13) . . ?
C8 C7 Fe 69.90(8) . . ?
C6 C7 Fe 69.50(8) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.3 . . ?
C7 C8 C9 108.36(13) . . ?
C7 C8 Fe 69.65(8) . . ?
C9 C8 Fe 69.67(9) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.14(14) . . ?
C8 C9 Fe 69.83(9) . . ?
C10 C9 Fe 69.60(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.2 . . ?
C9 C10 C6 108.18(13) . . ?
C9 C10 Fe 69.78(8) . . ?
C6 C10 Fe 69.58(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.3 . . ?
O C11 C1 120.23(15) . . ?
O C11 C24 120.82(15) . . ?
C1 C11 C24 118.95(13) . . ?
C17 C12 C13 118.27(13) . . ?
C17 C12 P 123.76(11) . . ?
C13 C12 P 117.72(11) . . ?
C14 C13 C12 120.72(14) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.32(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.74(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.21(14) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.73(14) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C18 C19 118.43(13) . . ?
C23 C18 P 124.43(10) . . ?
C19 C18 P 117.10(10) . . ?
C20 C19 C18 120.78(13) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.17(13) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.85(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.15(13) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.60(13) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_pv90
_database_code_depnum_ccdc_archive 'CCDC 1882129'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C38 H45 Fe N O3 P Pd, F6 P'
_chemical_formula_sum            'C38 H45 F6 Fe N O3 P2 Pd'
_chemical_formula_weight         901.94

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'
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'
F F 0.0171 0.0103 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.6869(2)
_cell_length_b                   11.1888(3)
_cell_length_c                   18.9142(4)
_cell_angle_alpha                100.4880(10)
_cell_angle_beta                 96.4760(10)
_cell_angle_gamma                106.4900(10)
_cell_volume                     1903.22(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.005
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.81


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25340
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8760
_reflns_number_gt                7777
_reflns_threshold_expression     'I > 2σ(I)'

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


_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.3346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8760
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.33814(2) 0.41665(2) 0.71694(2) 0.01759(5) Uani 1 1 d . . . . .
Fe Fe 0.14330(3) 0.20004(2) 0.86009(2) 0.01877(6) Uani 1 1 d . . . . .
P1 P 0.45187(5) 0.32023(4) 0.79022(2) 0.01674(9) Uani 1 1 d . . . . .
O1 O -0.10410(18) 0.07217(16) 0.96779(8) 0.0385(4) Uani 1 1 d . . . . .
H1O H 0.0059 0.0912 0.9688 0.046 Uiso 1 1 d R U . . .
N N 0.22184(19) 0.50645(16) 0.65188(9) 0.0241(3) Uani 1 1 d . . . . .
C1 C -0.0777(2) 0.10746(19) 0.84650(11) 0.0247(4) Uani 1 1 d . . . . .
C2 C -0.0237(2) 0.0743(2) 0.78112(11) 0.0274(4) Uani 1 1 d . . . . .
H2 H -0.0280 -0.0095 0.7574 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0379(2) 0.1890(2) 0.75759(12) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.0811 0.1946 0.7151 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0239(2) 0.2926(2) 0.80799(13) 0.0308(5) Uani 1 1 d . . . . .
H4 H 0.0563 0.3801 0.8056 0.037 Uiso 1 1 calc R U . . .
C5 C -0.0475(2) 0.2428(2) 0.86333(12) 0.0287(4) Uani 1 1 d . . . . .
H5 H -0.0708 0.2915 0.9043 0.034 Uiso 1 1 calc R U . . .
C6 C 0.36256(19) 0.26388(17) 0.86196(10) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.3214(2) 0.34103(18) 0.92002(10) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.3349 0.4301 0.9270 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2568(2) 0.26023(19) 0.96539(10) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.2203 0.2865 1.0081 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2559(2) 0.13381(19) 0.93607(10) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.2179 0.0609 0.9554 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3218(2) 0.13546(18) 0.87298(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.3367 0.0639 0.8430 0.025 Uiso 1 1 calc R U . . .
C11 C -0.1614(2) 0.0194(2) 0.89012(12) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.63534(19) 0.41707(17) 0.83579(10) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.7212(2) 0.49947(19) 0.79900(11) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.6830 0.5040 0.7514 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8624(2) 0.57484(19) 0.83204(12) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.9213 0.6293 0.8065 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9174(2) 0.5708(2) 0.90199(12) 0.0302(4) Uani 1 1 d . . . . .
H15 H 1.0137 0.6228 0.9246 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8318(2) 0.4906(2) 0.93917(11) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.8692 0.4890 0.9875 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6919(2) 0.41286(18) 0.90611(10) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.6347 0.3567 0.9314 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4767(2) 0.17479(17) 0.73889(10) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.3550(2) 0.06841(19) 0.70837(11) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.2600 0.0728 0.7135 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3711(3) -0.0437(2) 0.67059(12) 0.0322(5) Uani 1 1 d . . . . .
H20 H 0.2876 -0.1165 0.6512 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5091(3) -0.0498(2) 0.66112(12) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.5202 -0.1261 0.6344 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6303(2) 0.0555(2) 0.69059(12) 0.0319(5) Uani 1 1 d . . . . .
H22 H 0.7248 0.0513 0.6842 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6152(2) 0.1675(2) 0.72949(10) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.6993 0.2393 0.7498 0.030 Uiso 1 1 calc R U . . .
C24 C -0.1502(3) -0.1141(2) 0.86920(13) 0.0417(6) Uani 1 1 d . . . . .
H24A H -0.0472 -0.1103 0.8773 0.063 Uiso 1 1 calc R U . . .
H24B H -0.1927 -0.1509 0.8175 0.063 Uiso 1 1 calc R U . . .
H24C H -0.2034 -0.1675 0.8992 0.063 Uiso 1 1 calc R U . . .
C25 C -0.3183(3) 0.0197(3) 0.88277(16) 0.0493(7) Uani 1 1 d . . . . .
H25A H -0.3681 -0.0292 0.9156 0.074 Uiso 1 1 calc R U . . .
H25B H -0.3681 -0.0194 0.8323 0.074 Uiso 1 1 calc R U . . .
H25C H -0.3205 0.1080 0.8956 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3466(2) 0.56542(17) 0.79637(10) 0.0197(4) Uani 1 1 d . . . . .
C27 C 0.2473(2) 0.62886(18) 0.77602(10) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.2370(2) 0.73625(19) 0.82319(12) 0.0270(4) Uani 1 1 d . . . . .
H28 H 0.1714 0.7793 0.8079 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3219(2) 0.78032(19) 0.89228(12) 0.0288(4) Uani 1 1 d . . . . .
H29 H 0.3114 0.8507 0.9254 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4222(2) 0.72074(19) 0.91247(11) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.4820 0.7515 0.9594 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4367(2) 0.61574(18) 0.86463(10) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.5089 0.5782 0.8788 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1493(2) 0.5752(2) 0.70308(11) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.0557 0.5155 0.7084 0.032 Uiso 1 1 calc R U . . .
H32B H 0.1278 0.6453 0.6834 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3283(3) 0.5987(2) 0.62265(13) 0.0406(6) Uani 1 1 d . . . . .
H33A H 0.3799 0.5533 0.5913 0.061 Uiso 1 1 calc R U . . .
H33B H 0.3990 0.6614 0.6631 0.061 Uiso 1 1 calc R U . . .
H33C H 0.2770 0.6429 0.5941 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1081(3) 0.4173(2) 0.59121(13) 0.0434(6) Uani 1 1 d . . . . .
H34A H 0.0520 0.4648 0.5683 0.065 Uiso 1 1 calc R U . . .
H34B H 0.0423 0.3516 0.6104 0.065 Uiso 1 1 calc R U . . .
H34C H 0.1549 0.3764 0.5548 0.065 Uiso 1 1 calc R U . . .
O2 O 0.30309(16) 0.26332(13) 0.62145(7) 0.0264(3) Uani 1 1 d . . . . .
O3 O 0.3493(2) 0.13006(15) 0.53146(8) 0.0379(4) Uani 1 1 d . . . . .
C35 C 0.3866(2) 0.23812(19) 0.58083(11) 0.0276(4) Uani 1 1 d . . . . .
C36 C 0.5356(3) 0.3232(2) 0.58144(13) 0.0387(5) Uani 1 1 d . . . . .
H36A H 0.5606 0.3980 0.6221 0.058 Uiso 1 1 calc R U . . .
H36B H 0.5385 0.3512 0.5353 0.058 Uiso 1 1 calc R U . . .
H36C H 0.6063 0.2765 0.5873 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2012(3) 0.0435(2) 0.52339(14) 0.0469(6) Uani 1 1 d . . . . .
H37A H 0.1299 0.0763 0.4977 0.056 Uiso 1 1 calc R U . . .
H37B H 0.1756 0.0351 0.5719 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1993(5) -0.0838(3) 0.47952(18) 0.0871(14) Uani 1 1 d . . . . .
H38A H 0.2116 -0.0767 0.4296 0.131 Uiso 1 1 calc R U . . .
H38B H 0.1057 -0.1482 0.4783 0.131 Uiso 1 1 calc R U . . .
H38C H 0.2792 -0.1095 0.5021 0.131 Uiso 1 1 calc R U . . .
P2 P 0.17650(7) 0.28744(6) 0.37524(3) 0.03439(13) Uani 1 1 d . . . . .
F1 F 0.1867(3) 0.14927(19) 0.37114(10) 0.0888(8) Uani 1 1 d . . . . .
F2 F 0.3071(2) 0.3165(3) 0.33081(11) 0.1045(9) Uani 1 1 d . . . . .
F3 F 0.06006(17) 0.23726(15) 0.30049(7) 0.0480(4) Uani 1 1 d . . . . .
F4 F 0.0469(2) 0.2638(2) 0.41909(9) 0.0743(6) Uani 1 1 d . . . . .
F5 F 0.29200(19) 0.33783(17) 0.44981(8) 0.0590(4) Uani 1 1 d . . . . .
F6 F 0.1711(2) 0.42819(16) 0.37778(12) 0.0756(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C26 2.0047(18) . ?
Pd N 2.1385(16) . ?
Pd O2 2.1734(13) . ?
Pd P1 2.2745(5) . ?
Fe C7 2.0281(19) . ?
Fe C6 2.0335(18) . ?
Fe C5 2.041(2) . ?
Fe C4 2.044(2) . ?
Fe C3 2.052(2) . ?
Fe C2 2.055(2) . ?
Fe C8 2.056(2) . ?
Fe C1 2.0595(19) . ?
Fe C10 2.0618(18) . ?
Fe C9 2.0732(18) . ?
P1 C6 1.8037(18) . ?
P1 C12 1.8157(19) . ?
P1 C18 1.8299(19) . ?
O1 C11 1.459(3) . ?
O1 H1O 1.0232 . ?
N C33 1.472(3) . ?
N C34 1.483(3) . ?
N C32 1.488(2) . ?
C1 C2 1.425(3) . ?
C1 C5 1.426(3) . ?
C1 C11 1.517(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C6 C10 1.439(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.511(3) . ?
C11 C25 1.512(3) . ?
C12 C17 1.395(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.396(3) . ?
C26 C27 1.407(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.498(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O2 C35 1.231(2) . ?
O3 C35 1.315(3) . ?
O3 C37 1.459(3) . ?
C35 C36 1.484(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
P2 F1 1.5653(18) . ?
P2 F4 1.5682(17) . ?
P2 F6 1.5829(18) . ?
P2 F2 1.587(2) . ?
P2 F5 1.5985(16) . ?
P2 F3 1.6057(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Pd N 82.75(7) . . ?
C26 Pd O2 171.22(7) . . ?
N Pd O2 88.78(6) . . ?
C26 Pd P1 95.58(5) . . ?
N Pd P1 176.74(5) . . ?
O2 Pd P1 92.77(4) . . ?
C7 Fe C6 41.37(7) . . ?
C7 Fe C5 113.70(8) . . ?
C6 Fe C5 147.84(8) . . ?
C7 Fe C4 104.80(8) . . ?
C6 Fe C4 115.34(8) . . ?
C5 Fe C4 40.96(8) . . ?
C7 Fe C3 127.73(8) . . ?
C6 Fe C3 108.47(8) . . ?
C5 Fe C3 68.20(9) . . ?
C4 Fe C3 40.28(9) . . ?
C7 Fe C2 167.73(8) . . ?
C6 Fe C2 131.13(8) . . ?
C5 Fe C2 68.28(9) . . ?
C4 Fe C2 68.29(9) . . ?
C3 Fe C2 40.63(8) . . ?
C7 Fe C8 40.81(7) . . ?
C6 Fe C8 68.79(7) . . ?
C5 Fe C8 106.00(9) . . ?
C4 Fe C8 126.71(9) . . ?
C3 Fe C8 165.33(9) . . ?
C2 Fe C8 151.42(8) . . ?
C7 Fe C1 148.00(8) . . ?
C6 Fe C1 170.20(8) . . ?
C5 Fe C1 40.68(8) . . ?
C4 Fe C1 68.59(8) . . ?
C3 Fe C1 68.23(8) . . ?
C2 Fe C1 40.51(8) . . ?
C8 Fe C1 116.82(8) . . ?
C7 Fe C10 68.82(8) . . ?
C6 Fe C10 41.12(7) . . ?
C5 Fe C10 167.96(8) . . ?
C4 Fe C10 151.02(8) . . ?
C3 Fe C10 120.39(8) . . ?
C2 Fe C10 111.96(8) . . ?
C8 Fe C10 67.70(8) . . ?
C1 Fe C10 131.72(8) . . ?
C7 Fe C9 68.54(8) . . ?
C6 Fe C9 68.66(7) . . ?
C5 Fe C9 128.69(8) . . ?
C4 Fe C9 165.68(9) . . ?
C3 Fe C9 153.57(9) . . ?
C2 Fe C9 120.48(8) . . ?
C8 Fe C9 40.22(8) . . ?
C1 Fe C9 109.89(8) . . ?
C10 Fe C9 40.05(7) . . ?
C6 P1 C12 104.57(8) . . ?
C6 P1 C18 102.19(8) . . ?
C12 P1 C18 104.07(8) . . ?
C6 P1 Pd 118.09(6) . . ?
C12 P1 Pd 114.31(6) . . ?
C18 P1 Pd 112.02(6) . . ?
C11 O1 H1O 101.4 . . ?
C33 N C34 109.73(19) . . ?
C33 N C32 109.94(17) . . ?
C34 N C32 108.42(17) . . ?
C33 N Pd 108.46(13) . . ?
C34 N Pd 114.85(13) . . ?
C32 N Pd 105.31(11) . . ?
C2 C1 C5 107.54(17) . . ?
C2 C1 C11 128.50(19) . . ?
C5 C1 C11 123.86(19) . . ?
C2 C1 Fe 69.59(11) . . ?
C5 C1 Fe 68.96(11) . . ?
C11 C1 Fe 129.59(14) . . ?
C1 C2 C3 107.99(19) . . ?
C1 C2 Fe 69.90(12) . . ?
C3 C2 Fe 69.56(12) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 108.44(18) . . ?
C4 C3 Fe 69.54(12) . . ?
C2 C3 Fe 69.82(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 107.84(18) . . ?
C3 C4 Fe 70.18(11) . . ?
C5 C4 Fe 69.42(11) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 125.9 . . ?
C1 C5 C4 108.18(19) . . ?
C1 C5 Fe 70.36(11) . . ?
C4 C5 Fe 69.62(11) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe C5 H5 125.7 . . ?
C7 C6 C10 107.11(16) . . ?
C7 C6 P1 125.75(14) . . ?
C10 C6 P1 127.12(14) . . ?
C7 C6 Fe 69.11(11) . . ?
C10 C6 Fe 70.49(10) . . ?
P1 C6 Fe 126.44(10) . . ?
C8 C7 C6 107.81(16) . . ?
C8 C7 Fe 70.64(11) . . ?
C6 C7 Fe 69.52(11) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.3 . . ?
C9 C8 C7 108.62(16) . . ?
C9 C8 Fe 70.55(11) . . ?
C7 C8 Fe 68.55(11) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.8 . . ?
C10 C9 C8 107.97(16) . . ?
C10 C9 Fe 69.55(10) . . ?
C8 C9 Fe 69.23(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.48(17) . . ?
C9 C10 Fe 70.41(11) . . ?
C6 C10 Fe 68.38(10) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 127.0 . . ?
O1 C11 C24 109.56(18) . . ?
O1 C11 C25 103.54(19) . . ?
C24 C11 C25 112.2(2) . . ?
O1 C11 C1 109.22(16) . . ?
C24 C11 C1 111.79(18) . . ?
C25 C11 C1 110.20(18) . . ?
C17 C12 C13 119.38(17) . . ?
C17 C12 P1 122.22(14) . . ?
C13 C12 P1 118.40(14) . . ?
C14 C13 C12 120.06(19) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.21(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.94(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.35(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.04(18) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 118.89(18) . . ?
C19 C18 P1 119.52(14) . . ?
C23 C18 P1 121.59(15) . . ?
C20 C19 C18 120.65(19) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.14(19) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C25 H25A 109.5 . . ?
C11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.55(17) . . ?
C31 C26 Pd 130.51(14) . . ?
C27 C26 Pd 111.88(13) . . ?
C28 C27 C26 121.13(18) . . ?
C28 C27 C32 120.81(17) . . ?
C26 C27 C32 118.03(17) . . ?
C29 C28 C27 120.28(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.23(19) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.81(19) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 120.86(18) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N C32 C27 109.65(16) . . ?
N C32 H32A 109.7 . . ?
C27 C32 H32A 109.7 . . ?
N C32 H32B 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N C33 H33A 109.5 . . ?
N C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N C34 H34A 109.5 . . ?
N C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O2 Pd 131.31(14) . . ?
C35 O3 C37 117.45(18) . . ?
O2 C35 O3 121.7(2) . . ?
O2 C35 C36 124.93(19) . . ?
O3 C35 C36 113.33(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 106.6(3) . . ?
O3 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O3 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 P2 F4 92.66(14) . . ?
F1 P2 F6 177.88(14) . . ?
F4 P2 F6 89.46(13) . . ?
F1 P2 F2 89.50(15) . . ?
F4 P2 F2 177.85(15) . . ?
F6 P2 F2 88.39(14) . . ?
F1 P2 F5 89.93(9) . . ?
F4 P2 F5 90.48(10) . . ?
F6 P2 F5 90.04(10) . . ?
F2 P2 F5 89.66(11) . . ?
F1 P2 F3 90.29(9) . . ?
F4 P2 F3 89.34(9) . . ?
F6 P2 F3 89.75(9) . . ?
F2 P2 F3 90.51(10) . . ?
F5 P2 F3 179.73(10) . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.063


# start Validation Reply Form
_vrf_PLAT420_pv90                
;
PROBLEM: D-H Without Acceptor O1--H1O ... Please Check 
RESPONSE: There is indeed no H-bond acceptor suitably positioned
for interaction wityh the hydroxy group in this structure.
;
# end Validation Reply Form


#===END

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

data_pv119
_database_code_depnum_ccdc_archive 'CCDC 1882121'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C46 H38 Cl2 Fe2 O2 P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H42 Cl6 Fe2 O2 P2 Pd'
_chemical_formula_weight         1143.55

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

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

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

_cell_length_a                   9.1991(3)
_cell_length_b                   11.0936(3)
_cell_length_c                   12.7081(4)
_cell_angle_alpha                105.0080(10)
_cell_angle_beta                 101.0690(10)
_cell_angle_gamma                108.0470(10)
_cell_volume                     1137.49(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.54


_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             576

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.82
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.819

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Nonius KappaCCD - Bruker Apex2'
_diffrn_reflns_number            20022
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5253
_reflns_number_gt                4874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

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

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+0.8747P] 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_number_reflns         5253
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Pd Pd 0.5000 0.0000 0.5000 0.01015(4) Uani 1 2 d S . P . .
Fe Fe 0.25498(2) 0.22431(2) 0.68344(2) 0.01215(5) Uani 1 1 d . . . . .
Cl Cl 0.27312(4) -0.08723(4) 0.34801(3) 0.01728(8) Uani 1 1 d . . . . .
P P 0.49942(4) 0.21248(4) 0.50623(3) 0.01109(8) Uani 1 1 d . . . . .
O O 0.2655(2) 0.47033(17) 0.96528(13) 0.0473(4) Uani 1 1 d . . . . .
C1 C 0.2323(2) 0.25581(17) 0.84308(13) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.12612(19) 0.12297(17) 0.76797(13) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.0127 0.0877 0.7495 0.022 Uiso 1 1 calc R U . . .
C3 C 0.22076(19) 0.05363(17) 0.72625(14) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.1816 -0.0364 0.6749 0.022 Uiso 1 1 calc R U . . .
C4 C 0.38470(19) 0.14234(17) 0.77471(13) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.4734 0.1213 0.7611 0.021 Uiso 1 1 calc R U . . .
C5 C 0.39328(19) 0.26742(17) 0.84667(13) 0.0187(3) Uani 1 1 d . . . . .
H5 H 0.4880 0.3446 0.8893 0.022 Uiso 1 1 calc R U . . .
C6 C 0.33879(18) 0.25025(15) 0.54956(12) 0.0135(3) Uani 1 1 d . . . . .
C7 C 0.3514(2) 0.37737(16) 0.62444(13) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.4471 0.4549 0.6633 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1952(2) 0.36649(17) 0.62995(14) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.1687 0.4357 0.6735 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0852(2) 0.23461(18) 0.55930(14) 0.0197(3) Uani 1 1 d . . . . .
H9 H -0.0272 0.2009 0.5471 0.024 Uiso 1 1 calc R U . . .
C10 C 0.17276(18) 0.16178(17) 0.51007(13) 0.0161(3) Uani 1 1 d . . . . .
H10 H 0.1292 0.0708 0.4600 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1794(2) 0.3622(2) 0.89458(16) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.0683 0.3448 0.8704 0.035 Uiso 1 1 calc R U . . .
C12 C 0.47770(18) 0.22646(15) 0.36521(12) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.5819(2) 0.19360(18) 0.30669(14) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.6579 0.1622 0.3400 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5751(2) 0.2065(2) 0.20057(16) 0.0305(4) Uani 1 1 d . . . . .
H14 H 0.6477 0.1856 0.1621 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4630(2) 0.24968(19) 0.15042(15) 0.0294(4) Uani 1 1 d . . . . .
H15 H 0.4591 0.2592 0.0779 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3566(2) 0.27906(18) 0.20631(15) 0.0266(4) Uani 1 1 d . . . . .
H16 H 0.2780 0.3068 0.1711 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3640(2) 0.26826(16) 0.31375(13) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.2912 0.2895 0.3519 0.023 Uiso 1 1 calc R U . . .
C18 C 0.67900(18) 0.35830(15) 0.59755(13) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.77521(19) 0.44317(16) 0.55301(14) 0.0169(3) Uani 1 1 d . . . . .
H19 H 0.7456 0.4275 0.4734 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9143(2) 0.55065(17) 0.62454(15) 0.0214(3) Uani 1 1 d . . . . .
H20 H 0.9795 0.6078 0.5934 0.026 Uiso 1 1 calc R U . . .
C21 C 0.9584(2) 0.57492(17) 0.74059(15) 0.0215(3) Uani 1 1 d . . . . .
H21 H 1.0538 0.6483 0.7891 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8626(2) 0.49159(17) 0.78628(14) 0.0200(3) Uani 1 1 d . . . . .
H22 H 0.8920 0.5086 0.8661 0.024 Uiso 1 1 calc R U . . .
C23 C 0.72434(19) 0.38376(16) 0.71527(13) 0.0168(3) Uani 1 1 d . . . . .
H23 H 0.6598 0.3267 0.7467 0.020 Uiso 1 1 calc R U . . .
C1S C 0.1786(3) 0.9025(2) 1.06276(18) 0.0421(5) Uani 1 1 d . . . . .
H1S1 H 0.0799 0.8896 1.0863 0.051 Uiso 1 1 calc R U . . .
H1S2 H 0.2689 0.9742 1.1268 0.051 Uiso 1 1 calc R U . . .
Cl1S Cl 0.21302(6) 0.75039(5) 1.03437(4) 0.02915(10) Uani 1 1 d . . . . .
Cl2S Cl 0.15852(7) 0.95419(5) 0.94312(4) 0.03868(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl 2.2925(4) . ?
Pd Cl 2.2925(4) 2_656 ?
Pd P 2.3396(4) 2_656 ?
Pd P 2.3396(4) . ?
Fe C2 2.0278(16) . ?
Fe C1 2.0302(15) . ?
Fe C10 2.0374(15) . ?
Fe C6 2.0474(15) . ?
Fe C9 2.0492(15) . ?
Fe C8 2.0498(16) . ?
Fe C3 2.0519(16) . ?
Fe C7 2.0527(16) . ?
Fe C5 2.0605(15) . ?
Fe C4 2.0696(15) . ?
P C6 1.7997(15) . ?
P C12 1.8170(15) . ?
P C18 1.8244(15) . ?
O C11 1.205(2) . ?
C1 C2 1.435(2) . ?
C1 C5 1.437(2) . ?
C1 C11 1.462(2) . ?
C2 C3 1.418(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(2) . ?
C6 C10 1.439(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.390(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C23 1.400(2) . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C1S Cl2S 1.756(2) . ?
C1S Cl1S 1.771(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
Cl Pd Cl 180.0 . 2_656 ?
Cl Pd P 93.509(13) . 2_656 ?
Cl Pd P 86.491(13) 2_656 2_656 ?
Cl Pd P 86.491(13) . . ?
Cl Pd P 93.509(13) 2_656 . ?
P Pd P 180.0 2_656 . ?
C2 Fe C1 41.41(7) . . ?
C2 Fe C10 118.99(7) . . ?
C1 Fe C10 154.94(6) . . ?
C2 Fe C6 156.68(7) . . ?
C1 Fe C6 161.53(7) . . ?
C10 Fe C6 41.24(6) . . ?
C2 Fe C9 103.95(7) . . ?
C1 Fe C9 119.21(7) . . ?
C10 Fe C9 40.79(6) . . ?
C6 Fe C9 68.82(6) . . ?
C2 Fe C8 121.02(7) . . ?
C1 Fe C8 105.78(7) . . ?
C10 Fe C8 68.69(7) . . ?
C6 Fe C8 68.69(6) . . ?
C9 Fe C8 40.62(7) . . ?
C2 Fe C3 40.68(6) . . ?
C1 Fe C3 68.76(7) . . ?
C10 Fe C3 106.61(7) . . ?
C6 Fe C3 123.05(6) . . ?
C9 Fe C3 121.70(7) . . ?
C8 Fe C3 157.69(7) . . ?
C2 Fe C7 158.68(7) . . ?
C1 Fe C7 123.48(7) . . ?
C10 Fe C7 69.10(6) . . ?
C6 Fe C7 41.08(6) . . ?
C9 Fe C7 68.50(7) . . ?
C8 Fe C7 40.53(6) . . ?
C3 Fe C7 160.13(6) . . ?
C2 Fe C5 69.23(6) . . ?
C1 Fe C5 41.11(6) . . ?
C10 Fe C5 162.05(6) . . ?
C6 Fe C5 125.90(6) . . ?
C9 Fe C5 156.67(7) . . ?
C8 Fe C5 122.57(7) . . ?
C3 Fe C5 68.39(7) . . ?
C7 Fe C5 109.40(7) . . ?
C2 Fe C4 68.42(6) . . ?
C1 Fe C4 68.31(6) . . ?
C10 Fe C4 125.04(7) . . ?
C6 Fe C4 110.34(6) . . ?
C9 Fe C4 159.65(7) . . ?
C8 Fe C4 159.46(7) . . ?
C3 Fe C4 40.47(6) . . ?
C7 Fe C4 125.15(7) . . ?
C5 Fe C4 40.21(7) . . ?
C6 P C12 104.97(7) . . ?
C6 P C18 104.10(7) . . ?
C12 P C18 104.34(7) . . ?
C6 P Pd 115.27(5) . . ?
C12 P Pd 110.13(5) . . ?
C18 P Pd 116.84(5) . . ?
C2 C1 C5 107.96(14) . . ?
C2 C1 C11 124.21(16) . . ?
C5 C1 C11 127.48(16) . . ?
C2 C1 Fe 69.20(9) . . ?
C5 C1 Fe 70.58(9) . . ?
C11 C1 Fe 120.52(12) . . ?
C3 C2 C1 107.79(14) . . ?
C3 C2 Fe 70.57(9) . . ?
C1 C2 Fe 69.38(9) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.5 . . ?
C2 C3 C4 108.21(15) . . ?
C2 C3 Fe 68.74(9) . . ?
C4 C3 Fe 70.43(9) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.5 . . ?
C5 C4 C3 108.65(14) . . ?
C5 C4 Fe 69.55(9) . . ?
C3 C4 Fe 69.10(9) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 107.40(14) . . ?
C4 C5 Fe 70.24(9) . . ?
C1 C5 Fe 68.31(9) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.7 . . ?
C7 C6 C10 107.45(13) . . ?
C7 C6 P 126.17(12) . . ?
C10 C6 P 126.27(12) . . ?
C7 C6 Fe 69.66(9) . . ?
C10 C6 Fe 69.01(8) . . ?
P C6 Fe 129.51(8) . . ?
C8 C7 C6 107.87(14) . . ?
C8 C7 Fe 69.62(9) . . ?
C6 C7 Fe 69.26(8) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.6 . . ?
C7 C8 C9 108.54(14) . . ?
C7 C8 Fe 69.84(9) . . ?
C9 C8 Fe 69.67(9) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.21(14) . . ?
C8 C9 Fe 69.72(9) . . ?
C10 C9 Fe 69.16(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 107.93(14) . . ?
C9 C10 Fe 70.05(9) . . ?
C6 C10 Fe 69.75(8) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.7 . . ?
O C11 C1 125.26(19) . . ?
O C11 H11 117.4 . . ?
C1 C11 H11 117.4 . . ?
C17 C12 C13 119.03(14) . . ?
C17 C12 P 123.35(12) . . ?
C13 C12 P 117.62(12) . . ?
C14 C13 C12 120.44(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.26(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.74(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.44(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.07(16) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C23 118.90(14) . . ?
C19 C18 P 121.79(12) . . ?
C23 C18 P 119.29(11) . . ?
C20 C19 C18 120.33(15) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.42(15) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.82(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.01(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.52(15) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
Cl2S C1S Cl1S 111.92(11) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_pv106
_database_code_depnum_ccdc_archive 'CCDC 1882123'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C50 H50 Cl2 Fe2 O2 P2 Pd'
_chemical_formula_sum            'C50 H50 Cl2 Fe2 O2 P2 Pd'
_chemical_formula_weight         1033.84

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   22.4994(12)
_cell_length_b                   12.4875(7)
_cell_length_c                   17.1165(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.986(2)
_cell_angle_gamma                90
_cell_volume                     4459.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.53


_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2112

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, AXS)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            26325
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5139
_reflns_number_gt                4798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0290P)²+10.0015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Pd Pd 0.5000 0.52019(2) 0.2500 0.01972(6) Uani 1 2 d S T P A .
O1 O 0.47000(8) 0.27548(16) 0.11072(14) 0.0581(6) Uani 1 1 d . . . . .
H1O H 0.4868 0.3461 0.1084 0.070 Uiso 1 1 d R U . . .
Fe Fe 0.64693(2) 0.31163(2) 0.18611(2) 0.01998(7) Uani 1 1 d . . . . .
Cl Cl 0.52755(2) 0.53348(5) 0.39313(3) 0.04087(15) Uani 1 1 d . . . . .
P P 0.60750(2) 0.54027(4) 0.26885(3) 0.02196(11) Uani 1 1 d . . . . .
C1 C 0.57562(9) 0.19722(16) 0.15600(12) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.63190(11) 0.15616(19) 0.14685(14) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.6343 0.1287 0.0964 0.040 Uiso 1 1 calc R U . . .
C3 C 0.68359(10) 0.16337(17) 0.22589(15) 0.0324(4) Uani 1 1 d . . . . .
H3 H 0.7265 0.1414 0.2376 0.039 Uiso 1 1 calc R U . . .
C4 C 0.66007(10) 0.20889(15) 0.28399(12) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.6845 0.2234 0.3416 0.031 Uiso 1 1 calc R U . . .
C5 C 0.59350(9) 0.22943(14) 0.24151(12) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.5657 0.2595 0.2660 0.026 Uiso 1 1 calc R U . . .
C6 C 0.64235(9) 0.47284(15) 0.20380(12) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.61337(10) 0.44728(18) 0.11537(12) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.5702 0.4613 0.0796 0.036 Uiso 1 1 calc R U . . .
C8 C 0.66024(10) 0.3977(2) 0.09110(12) 0.0341(5) Uani 1 1 d . . . . .
H8 H 0.6539 0.3729 0.0361 0.041 Uiso 1 1 calc R U . . .
C9 C 0.71856(10) 0.39087(19) 0.16278(12) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.7576 0.3608 0.1639 0.037 Uiso 1 1 calc R U . . .
C10 C 0.70804(9) 0.43689(16) 0.23216(12) 0.0233(4) Uani 1 1 d . . . . .
H10 H 0.7390 0.4430 0.2879 0.028 Uiso 1 1 calc R U . . .
C11 C 0.50839(11) 0.1972(2) 0.09056(16) 0.0428(6) Uani 1 1 d . . . . .
C12 C 0.6099(2) 0.6858(4) 0.2620(3) 0.0189(8) Uani 0.573(2) 1 d . . P A 1
C13 C 0.62823(19) 0.7315(3) 0.2011(3) 0.0271(7) Uani 0.573(2) 1 d . . P A 1
H13 H 0.6420 0.6880 0.1656 0.032 Uiso 0.573(2) 1 calc R U P A 1
C14 C 0.6262(2) 0.8440(4) 0.1924(3) 0.0410(10) Uani 0.573(2) 1 d . . P A 1
H14 H 0.6382 0.8761 0.1500 0.049 Uiso 0.573(2) 1 calc R U P A 1
C15 C 0.6073(2) 0.9079(4) 0.2444(3) 0.0433(11) Uani 0.573(2) 1 d . . P A 1
H15 H 0.6065 0.9835 0.2381 0.052 Uiso 0.573(2) 1 calc R U P A 1
C16 C 0.58940(19) 0.8617(3) 0.3057(3) 0.0385(8) Uani 0.573(2) 1 d . . P A 1
H16 H 0.5763 0.9056 0.3416 0.046 Uiso 0.573(2) 1 calc R U P A 1
C17 C 0.59064(18) 0.7515(3) 0.3148(3) 0.0296(7) Uani 0.573(2) 1 d . . P A 1
H17 H 0.5784 0.7201 0.3570 0.036 Uiso 0.573(2) 1 calc R U P A 1
C12A C 0.6172(3) 0.6780(6) 0.2330(4) 0.0189(8) Uani 0.427(2) 1 d . . P A 2
C13A C 0.6434(3) 0.7062(5) 0.1749(3) 0.0271(7) Uani 0.427(2) 1 d . . P A 2
H13A H 0.6592 0.6526 0.1484 0.032 Uiso 0.427(2) 1 calc R U P A 2
C14A C 0.6465(3) 0.8135(4) 0.1552(4) 0.0410(10) Uani 0.427(2) 1 d . . P A 2
H14A H 0.6643 0.8335 0.1150 0.049 Uiso 0.427(2) 1 calc R U P A 2
C15A C 0.6235(3) 0.8910(5) 0.1945(5) 0.0433(11) Uani 0.427(2) 1 d . . P A 2
H15A H 0.6264 0.9642 0.1813 0.052 Uiso 0.427(2) 1 calc R U P A 2
C16A C 0.5967(3) 0.8653(5) 0.2519(5) 0.0385(8) Uani 0.427(2) 1 d . . P A 2
H16A H 0.5813 0.9197 0.2782 0.046 Uiso 0.427(2) 1 calc R U P A 2
C17A C 0.5926(3) 0.7564(4) 0.2709(4) 0.0296(7) Uani 0.427(2) 1 d . . P A 2
H17A H 0.5732 0.7364 0.3093 0.036 Uiso 0.427(2) 1 calc R U P A 2
C18 C 0.66874(8) 0.51886(14) 0.37340(12) 0.0209(3) Uani 1 1 d . . . B 2
C19 C 0.66750(9) 0.42491(15) 0.41705(12) 0.0246(4) Uani 1 1 d . . . B 2
H19 H 0.6324 0.3768 0.3950 0.030 Uiso 1 1 calc R U . B 2
C20 C 0.71743(10) 0.40155(17) 0.49263(13) 0.0293(4) Uani 1 1 d . . . B 2
H20 H 0.7166 0.3372 0.5219 0.035 Uiso 1 1 calc R U . B 2
C21 C 0.76860(10) 0.47229(19) 0.52552(13) 0.0318(5) Uani 1 1 d . . . B 2
H21 H 0.8029 0.4559 0.5769 0.038 Uiso 1 1 calc R U . B 2
C22 C 0.76945(9) 0.56631(19) 0.48356(13) 0.0308(4) Uani 1 1 d . . . B 2
H22 H 0.8040 0.6151 0.5066 0.037 Uiso 1 1 calc R U . B 2
C23 C 0.71975(9) 0.58985(16) 0.40742(12) 0.0246(4) Uani 1 1 d . . . B 2
H23 H 0.7207 0.6545 0.3786 0.029 Uiso 1 1 calc R U . B 2
C24 C 0.50879(18) 0.2155(3) 0.00251(16) 0.0726(12) Uani 1 1 d . . . C 2
H24A H 0.4646 0.2163 -0.0387 0.109 Uiso 1 1 calc R U . C 2
H24B H 0.5327 0.1577 -0.0112 0.109 Uiso 1 1 calc R U . C 2
H24C H 0.5293 0.2843 0.0010 0.109 Uiso 1 1 calc R U . C 2
C25 C 0.47703(13) 0.0899(2) 0.0955(2) 0.0628(9) Uani 1 1 d . . . D 2
H25A H 0.4769 0.0804 0.1522 0.094 Uiso 1 1 calc R U . D 2
H25B H 0.5013 0.0315 0.0831 0.094 Uiso 1 1 calc R U . D 2
H25C H 0.4329 0.0890 0.0543 0.094 Uiso 1 1 calc R U . D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl 2.2972(5) . ?
Pd Cl 2.2972(5) 2_655 ?
Pd P 2.3308(5) 2_655 ?
Pd P 2.3308(5) . ?
O1 C11 1.429(4) . ?
O1 H1O 0.9654 . ?
Fe C10 2.0363(18) . ?
Fe C3 2.037(2) . ?
Fe C2 2.041(2) . ?
Fe C4 2.0419(19) . ?
Fe C6 2.044(2) . ?
Fe C9 2.0537(19) . ?
Fe C7 2.054(2) . ?
Fe C5 2.0621(17) . ?
Fe C8 2.0623(19) . ?
Fe C1 2.0644(18) . ?
P C6 1.794(2) . ?
P C12 1.823(5) . ?
P C18 1.8237(19) . ?
P C12A 1.866(7) . ?
C1 C5 1.423(3) . ?
C1 C2 1.428(3) . ?
C1 C11 1.508(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C6 C10 1.444(3) . ?
C7 C8 1.413(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.528(4) . ?
C11 C25 1.532(3) . ?
C12 C13 1.379(5) . ?
C12 C17 1.403(5) . ?
C13 C14 1.411(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12A C13A 1.378(7) . ?
C12A C17A 1.398(7) . ?
C13A C14A 1.389(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.368(13) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.409(8) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C23 1.393(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Pd Cl 171.72(3) . 2_655 ?
Cl Pd P 89.517(18) . 2_655 ?
Cl Pd P 89.593(19) 2_655 2_655 ?
Cl Pd P 89.592(19) . . ?
Cl Pd P 89.517(18) 2_655 . ?
P Pd P 167.65(2) 2_655 . ?
C11 O1 H1O 109.5 . . ?
C10 Fe C3 116.00(8) . . ?
C10 Fe C2 149.63(8) . . ?
C3 Fe C2 40.72(9) . . ?
C10 Fe C4 107.20(8) . . ?
C3 Fe C4 40.42(9) . . ?
C2 Fe C4 68.14(8) . . ?
C10 Fe C6 41.44(7) . . ?
C3 Fe C6 151.89(8) . . ?
C2 Fe C6 166.99(9) . . ?
C4 Fe C6 119.81(8) . . ?
C10 Fe C9 40.53(8) . . ?
C3 Fe C9 104.70(9) . . ?
C2 Fe C9 116.09(9) . . ?
C4 Fe C9 125.40(8) . . ?
C6 Fe C9 68.97(9) . . ?
C10 Fe C7 68.95(8) . . ?
C3 Fe C7 163.67(9) . . ?
C2 Fe C7 127.68(9) . . ?
C4 Fe C7 155.50(9) . . ?
C6 Fe C7 41.19(8) . . ?
C9 Fe C7 68.30(8) . . ?
C10 Fe C5 129.04(8) . . ?
C3 Fe C5 68.08(8) . . ?
C2 Fe C5 67.95(8) . . ?
C4 Fe C5 40.54(8) . . ?
C6 Fe C5 110.59(8) . . ?
C9 Fe C5 164.66(8) . . ?
C7 Fe C5 122.17(8) . . ?
C10 Fe C8 68.21(8) . . ?
C3 Fe C8 125.23(10) . . ?
C2 Fe C8 106.92(9) . . ?
C4 Fe C8 162.78(9) . . ?
C6 Fe C8 68.53(9) . . ?
C9 Fe C8 40.49(8) . . ?
C7 Fe C8 40.15(9) . . ?
C5 Fe C8 154.65(8) . . ?
C10 Fe C1 167.75(8) . . ?
C3 Fe C1 68.54(8) . . ?
C2 Fe C1 40.70(8) . . ?
C4 Fe C1 68.30(8) . . ?
C6 Fe C1 129.86(8) . . ?
C9 Fe C1 151.40(8) . . ?
C7 Fe C1 110.10(8) . . ?
C5 Fe C1 40.34(7) . . ?
C8 Fe C1 119.50(8) . . ?
C6 P C12 113.42(14) . . ?
C6 P C18 101.25(8) . . ?
C6 P C12A 95.54(19) . . ?
C18 P C12A 108.6(2) . . ?
C6 P Pd 122.39(6) . . ?
C12 P Pd 98.77(14) . . ?
C18 P Pd 118.93(6) . . ?
C12A P Pd 107.25(19) . . ?
C5 C1 C2 107.07(17) . . ?
C5 C1 C11 125.6(2) . . ?
C2 C1 C11 127.1(2) . . ?
C5 C1 Fe 69.74(10) . . ?
C2 C1 Fe 68.76(11) . . ?
C11 C1 Fe 130.92(14) . . ?
C3 C2 C1 108.47(18) . . ?
C3 C2 Fe 69.52(12) . . ?
C1 C2 Fe 70.54(12) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.8 . . ?
C4 C3 C2 107.94(18) . . ?
C4 C3 Fe 69.96(11) . . ?
C2 C3 Fe 69.77(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.29(17) . . ?
C3 C4 Fe 69.62(12) . . ?
C5 C4 Fe 70.49(10) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 125.6 . . ?
C4 C5 C1 108.23(17) . . ?
C4 C5 Fe 68.97(10) . . ?
C1 C5 Fe 69.92(10) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.8 . . ?
C7 C6 C10 106.73(18) . . ?
C7 C6 P 128.65(15) . . ?
C10 C6 P 124.59(14) . . ?
C7 C6 Fe 69.79(12) . . ?
C10 C6 Fe 68.99(11) . . ?
P C6 Fe 127.76(9) . . ?
C8 C7 C6 108.16(17) . . ?
C8 C7 Fe 70.23(12) . . ?
C6 C7 Fe 69.01(11) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.4 . . ?
C7 C8 C9 108.74(18) . . ?
C7 C8 Fe 69.63(11) . . ?
C9 C8 Fe 69.43(11) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe C8 H8 126.9 . . ?
C10 C9 C8 107.98(19) . . ?
C10 C9 Fe 69.08(10) . . ?
C8 C9 Fe 70.08(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 108.40(17) . . ?
C9 C10 Fe 70.40(11) . . ?
C6 C10 Fe 69.56(10) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 125.8 . . ?
O1 C11 C1 110.5(2) . . ?
O1 C11 C24 111.3(2) . . ?
C1 C11 C24 111.0(2) . . ?
O1 C11 C25 104.6(2) . . ?
C1 C11 C25 108.28(18) . . ?
C24 C11 C25 111.0(2) . . ?
C13 C12 C17 119.7(4) . . ?
C13 C12 P 119.1(3) . . ?
C17 C12 P 121.1(3) . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C13A C12A C17A 120.4(6) . . ?
C13A C12A P 127.4(5) . . ?
C17A C12A P 112.2(4) . . ?
C12A C13A C14A 119.7(6) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C15A C14A C13A 119.6(7) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A C14A 122.0(6) . . ?
C16A C15A H15A 119.0 . . ?
C14A C15A H15A 119.0 . . ?
C15A C16A C17A 118.5(6) . . ?
C15A C16A H16A 120.8 . . ?
C17A C16A H16A 120.8 . . ?
C12A C17A C16A 119.8(6) . . ?
C12A C17A H17A 120.1 . . ?
C16A C17A H17A 120.1 . . ?
C23 C18 C19 119.28(17) . . ?
C23 C18 P 121.22(15) . . ?
C19 C18 P 119.28(14) . . ?
C20 C19 C18 120.20(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.99(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.21(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.23(19) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C25 H25A 109.5 . . ?
C11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.071

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

data_mo_pv107r
_database_code_depnum_ccdc_archive 'CCDC 1882126'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C50 H46 Cl4 Fe2 P2 Pd2'
_chemical_formula_sum            'C50 H46 Cl4 Fe2 P2 Pd2'
_chemical_formula_weight         1175.11

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.9962(4)
_cell_length_b                   15.7529(6)
_cell_length_c                   13.3059(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.934(2)
_cell_angle_gamma                90
_cell_volume                     2276.91(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.66

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1176

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.742
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23370
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4349
_reflns_number_gt                3567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0332P)²+3.0182P] 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_number_reflns         4349
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.13137(2) 0.52322(2) 0.58834(2) 0.02504(9) Uani 1 1 d . . . . .
Fe Fe 0.38872(4) 0.33069(3) 0.61994(3) 0.02814(13) Uani 1 1 d . . . . .
P P 0.22392(7) 0.47350(5) 0.73767(6) 0.02120(17) Uani 1 1 d . . . . .
Cl1 Cl 0.28452(8) 0.62097(5) 0.58698(7) 0.0342(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03605(8) 0.43151(6) 0.57942(7) 0.0388(2) Uani 1 1 d . . . . .
C1 C 0.2970(3) 0.2193(2) 0.5722(3) 0.0371(8) Uani 1 1 d . . . . .
C2 C 0.4088(4) 0.2274(3) 0.5332(3) 0.0465(10) Uani 1 1 d . . . . .
H2 H 0.4757 0.1886 0.5449 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4057(4) 0.3020(3) 0.4741(3) 0.0528(12) Uani 1 1 d . . . . .
H3 H 0.4692 0.3218 0.4391 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2912(4) 0.3417(3) 0.4764(3) 0.0495(11) Uani 1 1 d . . . . .
H4 H 0.2637 0.3931 0.4430 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2244(3) 0.2916(2) 0.5372(3) 0.0374(8) Uani 1 1 d . . . . .
H5 H 0.1446 0.3040 0.5522 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3640(3) 0.41879(19) 0.7262(2) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.4118(3) 0.3420(2) 0.7748(2) 0.0285(7) Uani 1 1 d . . . . .
H7 H 0.3735 0.3087 0.8205 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5262(3) 0.3243(2) 0.7429(3) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.5774 0.2767 0.7628 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5510(3) 0.3897(2) 0.6760(3) 0.0366(8) Uani 1 1 d . . . . .
H9 H 0.6224 0.3938 0.6442 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4525(3) 0.4477(2) 0.6645(3) 0.0310(7) Uani 1 1 d . . . . .
H10 H 0.4455 0.4973 0.6233 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2663(4) 0.1495(2) 0.6380(3) 0.0448(10) Uani 1 1 d . . . . .
C12 C 0.2615(3) 0.5532(2) 0.8361(2) 0.0246(7) Uani 1 1 d . . . . .
C13 C 0.2167(3) 0.6357(2) 0.8254(3) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.1720 0.6537 0.7620 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2366(3) 0.6920(2) 0.9062(3) 0.0360(8) Uani 1 1 d . . . . .
H14 H 0.2056 0.7483 0.8985 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3016(3) 0.6660(2) 0.9979(3) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.3153 0.7047 1.0532 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3472(3) 0.5838(2) 1.0102(3) 0.0342(8) Uani 1 1 d . . . . .
H16 H 0.3919 0.5663 1.0737 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3272(3) 0.5275(2) 0.9295(2) 0.0291(7) Uani 1 1 d . . . . .
H17 H 0.3584 0.4713 0.9375 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1253(3) 0.4022(2) 0.7962(2) 0.0241(7) Uani 1 1 d . . . . .
C19 C 0.0454(3) 0.4374(2) 0.8559(3) 0.0382(8) Uani 1 1 d . . . . .
H19 H 0.0483 0.4966 0.8698 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0380(4) 0.3870(3) 0.8951(3) 0.0489(10) Uani 1 1 d . . . . .
H20 H -0.0938 0.4118 0.9344 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0410(4) 0.3007(2) 0.8778(3) 0.0417(9) Uani 1 1 d . . . . .
H21 H -0.0981 0.2661 0.9056 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0384(3) 0.2653(2) 0.8204(3) 0.0344(8) Uani 1 1 d . . . . .
H22 H 0.0374 0.2056 0.8097 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1204(3) 0.3155(2) 0.7774(2) 0.0293(7) Uani 1 1 d . . . . .
H23 H 0.1730 0.2907 0.7353 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1513(5) 0.1298(3) 0.6444(4) 0.0619(13) Uani 1 1 d . . . . .
H24A H 0.0857 0.1607 0.6062 0.074 Uiso 1 1 calc R U . . .
H24B H 0.1339 0.0845 0.6872 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3712(5) 0.1022(3) 0.6969(4) 0.0675(14) Uani 1 1 d . . . . .
H25A H 0.3395 0.0562 0.7350 0.101 Uiso 1 1 calc R U . . .
H25B H 0.4205 0.1410 0.7444 0.101 Uiso 1 1 calc R U . . .
H25C H 0.4227 0.0784 0.6500 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P 2.2292(8) . ?
Pd Cl1 2.2840(8) . ?
Pd Cl2 2.3287(9) . ?
Pd Cl2 2.4214(8) 3_566 ?
Fe C2 2.027(4) . ?
Fe C10 2.028(3) . ?
Fe C6 2.029(3) . ?
Fe C3 2.029(4) . ?
Fe C7 2.044(3) . ?
Fe C4 2.047(4) . ?
Fe C9 2.048(4) . ?
Fe C8 2.050(3) . ?
Fe C5 2.059(3) . ?
Fe C1 2.073(4) . ?
P C6 1.792(3) . ?
P C12 1.815(3) . ?
P C18 1.819(3) . ?
Cl2 Pd 2.4214(8) 3_566 ?
C1 C2 1.413(5) . ?
C1 C5 1.425(5) . ?
C1 C11 1.477(6) . ?
C2 C3 1.411(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(4) . ?
C6 C10 1.441(5) . ?
C7 C8 1.416(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.318(6) . ?
C11 C25 1.490(6) . ?
C12 C13 1.390(4) . ?
C12 C17 1.396(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.387(4) . ?
C18 C19 1.389(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
P Pd Cl1 90.50(3) . . ?
P Pd Cl2 94.32(3) . . ?
Cl1 Pd Cl2 174.80(3) . . ?
P Pd Cl2 175.98(3) . 3_566 ?
Cl1 Pd Cl2 90.47(3) . 3_566 ?
Cl2 Pd Cl2 84.85(3) . 3_566 ?
C2 Fe C10 146.41(15) . . ?
C2 Fe C6 169.75(16) . . ?
C10 Fe C6 41.61(13) . . ?
C2 Fe C3 40.71(18) . . ?
C10 Fe C3 113.78(16) . . ?
C6 Fe C3 149.41(17) . . ?
C2 Fe C7 129.52(16) . . ?
C10 Fe C7 69.09(14) . . ?
C6 Fe C7 41.20(12) . . ?
C3 Fe C7 165.41(17) . . ?
C2 Fe C4 67.94(18) . . ?
C10 Fe C4 107.63(16) . . ?
C6 Fe C4 118.97(16) . . ?
C3 Fe C4 40.50(18) . . ?
C7 Fe C4 153.88(16) . . ?
C2 Fe C9 113.96(15) . . ?
C10 Fe C9 40.41(14) . . ?
C6 Fe C9 68.86(13) . . ?
C3 Fe C9 104.19(16) . . ?
C7 Fe C9 68.19(14) . . ?
C4 Fe C9 127.03(17) . . ?
C2 Fe C8 106.43(16) . . ?
C10 Fe C8 68.47(14) . . ?
C6 Fe C8 68.90(13) . . ?
C3 Fe C8 125.87(17) . . ?
C7 Fe C8 40.48(13) . . ?
C4 Fe C8 164.37(17) . . ?
C9 Fe C8 40.42(15) . . ?
C2 Fe C5 67.63(16) . . ?
C10 Fe C5 131.55(15) . . ?
C6 Fe C5 112.07(14) . . ?
C3 Fe C5 68.00(16) . . ?
C7 Fe C5 121.76(14) . . ?
C4 Fe C5 40.30(16) . . ?
C9 Fe C5 166.81(16) . . ?
C8 Fe C5 152.76(16) . . ?
C2 Fe C1 40.30(15) . . ?
C10 Fe C1 171.21(14) . . ?
C6 Fe C1 132.87(14) . . ?
C3 Fe C1 68.35(16) . . ?
C7 Fe C1 111.14(14) . . ?
C4 Fe C1 68.05(16) . . ?
C9 Fe C1 148.32(15) . . ?
C8 Fe C1 117.80(15) . . ?
C5 Fe C1 40.36(15) . . ?
C6 P C12 106.98(14) . . ?
C6 P C18 108.48(15) . . ?
C12 P C18 101.67(14) . . ?
C6 P Pd 111.85(10) . . ?
C12 P Pd 114.94(11) . . ?
C18 P Pd 112.25(10) . . ?
Pd Cl2 Pd 95.15(3) . 3_566 ?
C2 C1 C5 106.5(4) . . ?
C2 C1 C11 125.2(4) . . ?
C5 C1 C11 128.4(4) . . ?
C2 C1 Fe 68.1(2) . . ?
C5 C1 Fe 69.3(2) . . ?
C11 C1 Fe 126.4(3) . . ?
C3 C2 C1 109.4(4) . . ?
C3 C2 Fe 69.7(2) . . ?
C1 C2 Fe 71.6(2) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe C2 H2 124.9 . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 Fe 70.4(2) . . ?
C2 C3 Fe 69.5(2) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe C3 H3 125.4 . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 Fe 69.1(2) . . ?
C5 C4 Fe 70.3(2) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 Fe 69.4(2) . . ?
C1 C5 Fe 70.4(2) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 106.9(3) . . ?
C7 C6 P 128.9(3) . . ?
C10 C6 P 124.2(2) . . ?
C7 C6 Fe 69.98(17) . . ?
C10 C6 Fe 69.16(17) . . ?
P C6 Fe 126.77(16) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe 69.97(19) . . ?
C6 C7 Fe 68.82(17) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.8 . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe 69.7(2) . . ?
C7 C8 Fe 69.55(18) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.4 . . ?
C10 C9 C8 108.7(3) . . ?
C10 C9 Fe 69.04(19) . . ?
C8 C9 Fe 69.9(2) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe 70.6(2) . . ?
C6 C10 Fe 69.23(18) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.8 . . ?
C24 C11 C1 121.6(4) . . ?
C24 C11 C25 121.4(4) . . ?
C1 C11 C25 117.0(4) . . ?
C13 C12 C17 119.3(3) . . ?
C13 C12 P 122.4(3) . . ?
C17 C12 P 118.0(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 P 122.7(2) . . ?
C19 C18 P 118.1(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.8(3) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C11 C24 H24A 120.0 . . ?
C11 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C11 C25 H25A 109.5 . . ?
C11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_pv125
_database_code_depnum_ccdc_archive 'CCDC 1882127'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C32 H31 Fe N O P Pd, F6 P'
_chemical_formula_sum            'C32 H31 F6 Fe N O P2 Pd'
_chemical_formula_weight         783.77

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'
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'
F F 0.0171 0.0103 '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'
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      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                   15.9560(5)
_cell_length_b                   13.0167(3)
_cell_length_c                   15.0075(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3116.97(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.71

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09

_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.90

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23439
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6976
_reflns_number_gt                5719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.974

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

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.6845P] 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 2302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6976
_refine_ls_number_parameters     412
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.084
_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
Pd Pd 0.84861(2) 0.88556(3) 0.73960(2) 0.01364(10) Uani 1 1 d . . . . .
Fe Fe 0.65304(6) 0.88123(6) 0.56352(5) 0.0179(2) Uani 1 1 d . . . . .
P P 0.75276(8) 0.75757(9) 0.73497(14) 0.0150(3) Uani 1 1 d . . . . .
O O 0.8692(3) 0.8974(4) 0.5982(3) 0.0229(11) Uani 1 1 d . . . . .
N N 0.9274(3) 1.0148(3) 0.7578(3) 0.0166(12) Uani 1 1 d . . . . .
C1 C 0.7467(4) 0.9802(4) 0.5411(4) 0.0210(13) Uani 1 1 d . . . . .
C2 C 0.6892(4) 0.9832(5) 0.4672(4) 0.0288(16) Uani 1 1 d . . . . .
H2 H 0.7019 0.9677 0.4068 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6100(4) 1.0136(5) 0.5014(5) 0.0290(16) Uani 1 1 d . . . . .
H3 H 0.5600 1.0216 0.4677 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6180(4) 1.0299(5) 0.5944(5) 0.0270(15) Uani 1 1 d . . . . .
H4 H 0.5744 1.0509 0.6333 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7020(4) 1.0097(4) 0.6196(4) 0.0210(14) Uani 1 1 d . . . . .
H5 H 0.7246 1.0149 0.6781 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6799(5) 0.7572(5) 0.6429(4) 0.0188(15) Uani 1 1 d . . . . .
C7 C 0.6999(5) 0.7360(4) 0.5509(4) 0.0259(15) Uani 1 1 d . . . . .
H7 H 0.7536 0.7181 0.5285 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6267(5) 0.7463(5) 0.5001(5) 0.0313(17) Uani 1 1 d . . . . .
H8 H 0.6228 0.7365 0.4375 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5596(5) 0.7737(5) 0.5572(5) 0.0316(17) Uani 1 1 d . . . . .
H9 H 0.5031 0.7852 0.5398 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5924(4) 0.7809(5) 0.6459(5) 0.0269(15) Uani 1 1 d . . . . .
H10 H 0.5614 0.7983 0.6977 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8250(4) 0.9265(5) 0.5357(4) 0.0237(14) Uani 1 1 d . . . . .
H11 H 0.8451 0.9118 0.4775 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7996(3) 0.6301(4) 0.7297(5) 0.0174(12) Uani 1 1 d . . . . .
C13 C 0.7542(4) 0.5442(5) 0.7011(4) 0.0264(15) Uani 1 1 d . . . . .
H13 H 0.6974 0.5510 0.6832 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7934(5) 0.4486(5) 0.6992(5) 0.0371(18) Uani 1 1 d . . . . .
H14 H 0.7632 0.3900 0.6794 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8758(4) 0.4383(5) 0.7257(5) 0.0304(17) Uani 1 1 d . . . . .
H15 H 0.9015 0.3725 0.7248 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9214(4) 0.5228(4) 0.7538(4) 0.0276(16) Uani 1 1 d . . . . .
H16 H 0.9782 0.5153 0.7716 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8834(4) 0.6182(4) 0.7555(4) 0.0222(15) Uani 1 1 d . . . . .
H17 H 0.9145 0.6765 0.7745 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6819(4) 0.7623(5) 0.8298(5) 0.0181(14) Uani 1 1 d . . . . .
C19 C 0.6533(4) 0.6751(5) 0.8742(4) 0.0236(14) Uani 1 1 d . . . . .
H19 H 0.6707 0.6087 0.8556 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5991(5) 0.6865(6) 0.9459(5) 0.0338(18) Uani 1 1 d . . . . .
H20 H 0.5786 0.6267 0.9750 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5744(5) 0.7808(6) 0.9761(5) 0.0360(18) Uani 1 1 d . . . . .
H21 H 0.5381 0.7867 1.0260 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6030(5) 0.8673(6) 0.9327(5) 0.0338(17) Uani 1 1 d . . . . .
H22 H 0.5860 0.9334 0.9527 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6568(4) 0.8591(5) 0.8596(5) 0.0260(15) Uani 1 1 d . . . . .
H23 H 0.6762 0.9192 0.8302 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8606(4) 0.8744(5) 0.8718(4) 0.0164(14) Uani 1 1 d . . . . .
C25 C 0.8918(4) 0.9660(4) 0.9101(4) 0.0164(12) Uani 1 1 d . . . . .
C26 C 0.9067(4) 0.9730(5) 1.0003(4) 0.0210(14) Uani 1 1 d . . . . .
H26 H 0.9284 1.0348 1.0247 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8901(4) 0.8893(5) 1.0558(4) 0.0211(13) Uani 1 1 d . . . . .
H27 H 0.8982 0.8951 1.1183 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8620(4) 0.7988(5) 1.0199(4) 0.0196(13) Uani 1 1 d . . . . .
H28 H 0.8518 0.7413 1.0574 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8483(4) 0.7909(4) 0.9280(4) 0.0169(12) Uani 1 1 d . . . . .
H29 H 0.8303 0.7273 0.9036 0.020 Uiso 1 1 calc R U . . .
C30 C 0.9068(4) 1.0546(4) 0.8485(4) 0.0189(13) Uani 1 1 d . . . . .
H30A H 0.8562 1.0983 0.8456 0.023 Uiso 1 1 calc R U . . .
H30B H 0.9538 1.0970 0.8711 0.023 Uiso 1 1 calc R U . . .
C31 C 1.0156(3) 0.9783(4) 0.7559(4) 0.0220(15) Uani 1 1 d . . . . .
H31A H 1.0275 0.9471 0.6979 0.033 Uiso 1 1 calc R U . . .
H31B H 1.0240 0.9272 0.8030 0.033 Uiso 1 1 calc R U . . .
H31C H 1.0534 1.0365 0.7657 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9178(4) 1.0987(4) 0.6921(4) 0.0252(15) Uani 1 1 d . . . . .
H32A H 0.9569 1.1544 0.7064 0.038 Uiso 1 1 calc R U . . .
H32B H 0.8603 1.1249 0.6941 0.038 Uiso 1 1 calc R U . . .
H32C H 0.9299 1.0725 0.6323 0.038 Uiso 1 1 calc R U . . .
P1 P 0.62522(14) 1.20620(13) 0.82876(14) 0.0343(5) Uani 1 1 d . . . . .
F1 F 0.6146(4) 1.2335(4) 0.7302(5) 0.1015(19) Uani 1 1 d . U . . .
F2A F 0.5244(5) 1.2173(7) 0.8391(6) 0.093(3) Uani 0.758(5) 1 d . . P . .
F2B F 0.5723(18) 1.292(3) 0.872(2) 0.093(3) Uani 0.242(5) 1 d . . P . .
F3A F 0.6337(6) 1.3265(5) 0.8406(6) 0.084(3) Uani 0.758(5) 1 d . . P . .
F3B F 0.7152(19) 1.2701(16) 0.8585(16) 0.084(3) Uani 0.242(5) 1 d . . P . .
F4A F 0.7170(6) 1.1952(8) 0.8164(7) 0.104(3) Uani 0.758(5) 1 d . U P . .
F4B F 0.7015(19) 1.118(2) 0.816(2) 0.104(3) Uani 0.242(5) 1 d . U P . .
F5A F 0.6118(6) 1.0871(4) 0.8074(5) 0.065(2) Uani 0.758(5) 1 d . . P . .
F5B F 0.5666(18) 1.1284(14) 0.8116(16) 0.065(2) Uani 0.242(5) 1 d . . P . .
F6 F 0.6291(4) 1.1791(5) 0.9322(4) 0.0828(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C24 1.998(6) . ?
Pd N 2.118(4) . ?
Pd O 2.153(5) . ?
Pd P 2.2626(13) . ?
Fe C1 2.002(6) . ?
Fe C5 2.029(6) . ?
Fe C8 2.041(6) . ?
Fe C7 2.041(6) . ?
Fe C10 2.042(7) . ?
Fe C2 2.045(6) . ?
Fe C9 2.048(7) . ?
Fe C6 2.051(6) . ?
Fe C4 2.066(6) . ?
Fe C3 2.076(6) . ?
P C6 1.806(7) . ?
P C18 1.819(7) . ?
P C12 1.822(5) . ?
O C11 1.232(8) . ?
N C32 1.480(7) . ?
N C31 1.484(7) . ?
N C30 1.493(7) . ?
C1 C5 1.430(8) . ?
C1 C11 1.433(9) . ?
C1 C2 1.440(8) . ?
C2 C3 1.421(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.430(10) . ?
C6 C7 1.443(9) . ?
C7 C8 1.400(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.400(8) . ?
C12 C13 1.400(8) . ?
C13 C14 1.393(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.393(9) . ?
C18 C23 1.395(9) . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.389(8) . ?
C24 C25 1.413(8) . ?
C25 C26 1.377(8) . ?
C25 C30 1.498(8) . ?
C26 C27 1.397(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F5B 1.40(2) . ?
P1 F4A 1.483(9) . ?
P1 F1 1.530(7) . ?
P1 F2B 1.55(3) . ?
P1 F3A 1.582(6) . ?
P1 F6 1.593(6) . ?
P1 F5A 1.598(6) . ?
P1 F2A 1.623(8) . ?
P1 F4B 1.68(3) . ?
P1 F3B 1.72(3) . ?
F2A F2B 1.33(3) . ?
F2A F5B 1.40(2) . ?
F2B F3A 1.18(3) . ?
F3A F3B 1.52(3) . ?
F3B F4A 1.16(2) . ?
F4A F4B 1.03(3) . ?
F4B F5A 1.49(3) . ?
F5A F5B 0.90(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Pd N 82.7(2) . . ?
C24 Pd O 165.74(19) . . ?
N Pd O 88.87(18) . . ?
C24 Pd P 92.40(19) . . ?
N Pd P 171.93(14) . . ?
O Pd P 97.19(14) . . ?
C1 Fe C5 41.6(2) . . ?
C1 Fe C8 129.0(3) . . ?
C5 Fe C8 169.1(3) . . ?
C1 Fe C7 107.9(3) . . ?
C5 Fe C7 131.4(3) . . ?
C8 Fe C7 40.1(3) . . ?
C1 Fe C10 150.1(3) . . ?
C5 Fe C10 117.3(3) . . ?
C8 Fe C10 68.5(3) . . ?
C7 Fe C10 68.7(3) . . ?
C1 Fe C2 41.7(2) . . ?
C5 Fe C2 69.5(3) . . ?
C8 Fe C2 106.7(3) . . ?
C7 Fe C2 115.6(3) . . ?
C10 Fe C2 167.6(3) . . ?
C1 Fe C9 167.4(3) . . ?
C5 Fe C9 149.7(3) . . ?
C8 Fe C9 40.6(3) . . ?
C7 Fe C9 68.2(3) . . ?
C10 Fe C9 41.0(3) . . ?
C2 Fe C9 128.0(3) . . ?
C1 Fe C6 116.6(3) . . ?
C5 Fe C6 109.1(3) . . ?
C8 Fe C6 68.7(3) . . ?
C7 Fe C6 41.3(2) . . ?
C10 Fe C6 40.9(3) . . ?
C2 Fe C6 149.5(3) . . ?
C9 Fe C6 69.0(3) . . ?
C1 Fe C4 68.7(3) . . ?
C5 Fe C4 40.5(3) . . ?
C8 Fe C4 148.7(3) . . ?
C7 Fe C4 170.7(3) . . ?
C10 Fe C4 109.6(3) . . ?
C2 Fe C4 68.1(3) . . ?
C9 Fe C4 117.0(3) . . ?
C6 Fe C4 131.6(3) . . ?
C1 Fe C3 68.8(3) . . ?
C5 Fe C3 68.3(3) . . ?
C8 Fe C3 115.9(3) . . ?
C7 Fe C3 148.0(3) . . ?
C10 Fe C3 130.2(3) . . ?
C2 Fe C3 40.3(3) . . ?
C9 Fe C3 107.8(3) . . ?
C6 Fe C3 169.4(3) . . ?
C4 Fe C3 40.0(3) . . ?
C6 P C18 101.5(2) . . ?
C6 P C12 103.2(3) . . ?
C18 P C12 108.7(3) . . ?
C6 P Pd 117.4(2) . . ?
C18 P Pd 111.8(2) . . ?
C12 P Pd 113.23(18) . . ?
C11 O Pd 133.2(5) . . ?
C32 N C31 108.8(5) . . ?
C32 N C30 109.2(4) . . ?
C31 N C30 109.7(5) . . ?
C32 N Pd 116.0(4) . . ?
C31 N Pd 107.8(3) . . ?
C30 N Pd 105.2(3) . . ?
C5 C1 C11 127.7(6) . . ?
C5 C1 C2 108.0(6) . . ?
C11 C1 C2 121.7(6) . . ?
C5 C1 Fe 70.3(3) . . ?
C11 C1 Fe 110.3(4) . . ?
C2 C1 Fe 70.8(4) . . ?
C3 C2 C1 107.3(6) . . ?
C3 C2 Fe 71.0(4) . . ?
C1 C2 Fe 67.5(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.6 . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 Fe 69.6(4) . . ?
C2 C3 Fe 68.7(4) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.5 . . ?
C3 C4 C5 108.8(6) . . ?
C3 C4 Fe 70.3(4) . . ?
C5 C4 Fe 68.4(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 107.5(6) . . ?
C4 C5 Fe 71.2(4) . . ?
C1 C5 Fe 68.2(3) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.0 . . ?
C10 C6 C7 106.6(6) . . ?
C10 C6 P 127.1(5) . . ?
C7 C6 P 126.2(5) . . ?
C10 C6 Fe 69.2(4) . . ?
C7 C6 Fe 69.0(4) . . ?
P C6 Fe 125.2(3) . . ?
C8 C7 C6 108.6(6) . . ?
C8 C7 Fe 69.9(4) . . ?
C6 C7 Fe 69.7(4) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.2 . . ?
C7 C8 C9 109.0(6) . . ?
C7 C8 Fe 69.9(3) . . ?
C9 C8 Fe 70.0(4) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 107.5(6) . . ?
C8 C9 Fe 69.5(4) . . ?
C10 C9 Fe 69.3(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe C9 H9 126.6 . . ?
C6 C10 C9 108.3(6) . . ?
C6 C10 Fe 69.9(4) . . ?
C9 C10 Fe 69.7(4) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe C10 H10 126.1 . . ?
O C11 C1 127.3(6) . . ?
O C11 H11 116.4 . . ?
C1 C11 H11 116.4 . . ?
C17 C12 C13 119.4(5) . . ?
C17 C12 P 118.7(4) . . ?
C13 C12 P 121.9(4) . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 120.9(5) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 119.2(6) . . ?
C19 C18 P 123.4(5) . . ?
C23 C18 P 117.4(5) . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 122.1(7) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.8(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C29 C24 C25 117.5(6) . . ?
C29 C24 Pd 130.2(5) . . ?
C25 C24 Pd 112.1(4) . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 C30 121.8(5) . . ?
C24 C25 C30 117.1(5) . . ?
C25 C26 C27 120.1(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.2(6) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N C30 C25 109.3(4) . . ?
N C30 H30A 109.8 . . ?
C25 C30 H30A 109.8 . . ?
N C30 H30B 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
N C31 H31A 109.5 . . ?
N C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N C32 H32A 109.5 . . ?
N C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F5B P1 F4A 124.5(11) . . ?
F5B P1 F1 85.2(10) . . ?
F4A P1 F1 90.6(5) . . ?
F5B P1 F2B 103.6(17) . . ?
F4A P1 F2B 131.4(14) . . ?
F1 P1 F2B 100.2(12) . . ?
F5B P1 F3A 142.4(11) . . ?
F4A P1 F3A 91.4(6) . . ?
F1 P1 F3A 83.6(4) . . ?
F2B P1 F3A 44.1(12) . . ?
F5B P1 F6 92.6(10) . . ?
F4A P1 F6 93.6(5) . . ?
F1 P1 F6 175.8(4) . . ?
F2B P1 F6 76.9(12) . . ?
F3A P1 F6 96.1(4) . . ?
F5B P1 F5A 34.2(10) . . ?
F4A P1 F5A 90.8(5) . . ?
F1 P1 F5A 90.9(3) . . ?
F2B P1 F5A 135.6(14) . . ?
F3A P1 F5A 174.1(4) . . ?
F6 P1 F5A 89.2(4) . . ?
F5B P1 F2A 54.6(10) . . ?
F4A P1 F2A 178.3(6) . . ?
F1 P1 F2A 87.8(4) . . ?
F2B P1 F2A 49.7(12) . . ?
F3A P1 F2A 89.2(5) . . ?
F6 P1 F2A 88.0(4) . . ?
F5A P1 F2A 88.5(5) . . ?
F5B P1 F4B 88.3(15) . . ?
F4A P1 F4B 37.4(10) . . ?
F1 P1 F4B 97.5(12) . . ?
F2B P1 F4B 159.4(17) . . ?
F3A P1 F4B 128.7(12) . . ?
F6 P1 F4B 85.9(12) . . ?
F5A P1 F4B 54.1(11) . . ?
F2A P1 F4B 142.1(12) . . ?
F5B P1 F3B 162.7(13) . . ?
F4A P1 F3B 41.8(9) . . ?
F1 P1 F3B 103.4(9) . . ?
F2B P1 F3B 89.8(15) . . ?
F3A P1 F3B 54.5(8) . . ?
F6 P1 F3B 79.7(9) . . ?
F5A P1 F3B 129.3(9) . . ?
F2A P1 F3B 139.5(9) . . ?
F4B P1 F3B 75.8(14) . . ?
F2B F2A F5B 116.0(17) . . ?
F2B F2A P1 62.2(12) . . ?
F5B F2A P1 54.7(11) . . ?
F3A F2B F2A 127(3) . . ?
F3A F2B P1 69.6(14) . . ?
F2A F2B P1 68.1(16) . . ?
F2B F3A F3B 117.4(19) . . ?
F2B F3A P1 66.3(16) . . ?
F3B F3A P1 67.3(9) . . ?
F4A F3B F3A 109(2) . . ?
F4A F3B P1 58.2(12) . . ?
F3A F3B P1 58.2(10) . . ?
F4B F4A F3B 144(3) . . ?
F4B F4A P1 81.8(19) . . ?
F3B F4A P1 80.0(16) . . ?
F4A F4B F5A 120(3) . . ?
F4A F4B P1 60.8(16) . . ?
F5A F4B P1 60.1(11) . . ?
F5B F5A F4B 127(2) . . ?
F5B F5A P1 60.9(16) . . ?
F4B F5A P1 65.8(12) . . ?
F5A F5B F2A 154(3) . . ?
F5A F5B P1 85(2) . . ?
F2A F5B P1 70.7(10) . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_pv15
_database_code_depnum_ccdc_archive 'CCDC 1882122'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C48 H42 Cl2 Fe2 O2 P2 Pd'
_chemical_formula_sum            'C48 H42 Cl2 Fe2 O2 P2 Pd'
_chemical_formula_weight         1001.75

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

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

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

_cell_length_a                   9.0970(3)
_cell_length_b                   11.4967(4)
_cell_length_c                   11.5044(4)
_cell_angle_alpha                69.7720(10)
_cell_angle_beta                 68.2780(10)
_cell_angle_gamma                84.5750(10)
_cell_volume                     1048.05(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5475
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            12712
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         27.500
_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             4795
_reflns_number_gt                4036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0179P)²+0.5526P] 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_number_reflns         4795
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0543
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pd Pd 0.5000 1.0000 0.5000 0.01081(6) Uani 1 2 d S . P . .
Fe Fe 0.73841(3) 0.74987(3) 0.77997(3) 0.01408(7) Uani 1 1 d . . . . .
Cl Cl 0.22847(5) 1.00171(5) 0.57498(5) 0.01927(12) Uani 1 1 d . . . . .
P P 0.48560(6) 0.98565(5) 0.71205(5) 0.01102(11) Uani 1 1 d . . . . .
O O 1.08381(19) 0.53880(16) 0.80511(18) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.8814(2) 0.6174(2) 0.7212(2) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.8213(3) 0.6898(2) 0.6204(2) 0.0237(5) Uani 1 1 d . . . . .
H2 H 0.8829 0.7375 0.5318 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6541(3) 0.6778(2) 0.6760(2) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.5840 0.7161 0.6309 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6088(3) 0.5991(2) 0.8103(2) 0.0252(5) Uani 1 1 d . . . . .
H4 H 0.5032 0.5756 0.8705 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7480(2) 0.5613(2) 0.8395(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.7521 0.5083 0.9225 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6362(2) 0.91533(19) 0.77883(19) 0.0130(4) Uani 1 1 d . . . . .
C7 C 0.6029(2) 0.8323(2) 0.9124(2) 0.0157(4) Uani 1 1 d . . . . .
H7 H 0.5005 0.8042 0.9769 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7485(2) 0.7993(2) 0.9321(2) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.7606 0.7449 1.0114 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8726(2) 0.8619(2) 0.8121(2) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.9825 0.8572 0.7978 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8058(2) 0.93303(19) 0.7167(2) 0.0152(4) Uani 1 1 d . . . . .
H10 H 0.8628 0.9833 0.6279 0.018 Uiso 1 1 calc R U . . .
C11 C 1.0484(3) 0.6066(2) 0.7121(2) 0.0241(5) Uani 1 1 d . . . . .
C12 C 0.4797(2) 1.14447(19) 0.71257(19) 0.0140(4) Uani 1 1 d . . . . .
C13 C 0.3714(2) 1.2232(2) 0.6667(2) 0.0206(5) Uani 1 1 d . . . . .
H13 H 0.3008 1.1923 0.6396 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3665(3) 1.3456(2) 0.6606(2) 0.0269(5) Uani 1 1 d . . . . .
H14 H 0.2919 1.3984 0.6302 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4700(3) 1.3914(2) 0.6984(2) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.4666 1.4758 0.6935 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5780(3) 1.3152(2) 0.7434(2) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.6490 1.3471 0.7692 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5830(2) 1.1915(2) 0.7509(2) 0.0186(5) Uani 1 1 d . . . . .
H17 H 0.6572 1.1390 0.7824 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3090(2) 0.90535(19) 0.84968(19) 0.0137(4) Uani 1 1 d . . . . .
C19 C 0.2347(2) 0.9480(2) 0.9559(2) 0.0188(5) Uani 1 1 d . . . . .
H19 H 0.2677 1.0253 0.9528 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1113(2) 0.8771(2) 1.0670(2) 0.0247(5) Uani 1 1 d . . . . .
H20 H 0.0602 0.9062 1.1396 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0639(2) 0.7653(2) 1.0715(2) 0.0255(5) Uani 1 1 d . . . . .
H21 H -0.0192 0.7169 1.1478 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1362(2) 0.7225(2) 0.9659(2) 0.0206(5) Uani 1 1 d . . . . .
H22 H 0.1022 0.6452 0.9695 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2584(2) 0.79253(19) 0.8545(2) 0.0160(4) Uani 1 1 d . . . . .
H23 H 0.3075 0.7635 0.7815 0.019 Uiso 1 1 calc R U . . .
C24 C 1.1712(3) 0.6800(2) 0.5837(3) 0.0379(7) Uani 1 1 d . . . . .
H24A H 1.2766 0.6622 0.5887 0.057 Uiso 1 1 calc R U . . .
H24B H 1.1531 0.7687 0.5671 0.057 Uiso 1 1 calc R U . . .
H24C H 1.1643 0.6573 0.5112 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl 2.2959(5) 2_676 ?
Pd Cl 2.2959(5) . ?
Pd P 2.3419(5) 2_676 ?
Pd P 2.3419(5) . ?
Fe C7 2.032(2) . ?
Fe C6 2.035(2) . ?
Fe C1 2.038(2) . ?
Fe C5 2.040(2) . ?
Fe C2 2.041(2) . ?
Fe C4 2.045(2) . ?
Fe C3 2.047(2) . ?
Fe C10 2.048(2) . ?
Fe C8 2.052(2) . ?
Fe C9 2.061(2) . ?
P C6 1.806(2) . ?
P C12 1.824(2) . ?
P C18 1.8239(19) . ?
O C11 1.219(3) . ?
C1 C2 1.433(3) . ?
C1 C5 1.435(3) . ?
C1 C11 1.480(3) . ?
C2 C3 1.414(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C6 C10 1.441(3) . ?
C7 C8 1.420(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.496(3) . ?
C12 C17 1.393(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 C23 1.394(3) . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Pd Cl 180.0 2_676 . ?
Cl Pd P 88.313(17) 2_676 2_676 ?
Cl Pd P 91.687(17) . 2_676 ?
Cl Pd P 91.687(17) 2_676 . ?
Cl Pd P 88.313(17) . . ?
P Pd P 180.00(2) 2_676 . ?
C7 Fe C6 41.33(8) . . ?
C7 Fe C1 155.39(9) . . ?
C6 Fe C1 161.85(8) . . ?
C7 Fe C5 119.49(9) . . ?
C6 Fe C5 155.75(8) . . ?
C1 Fe C5 41.21(8) . . ?
C7 Fe C2 161.60(9) . . ?
C6 Fe C2 124.79(9) . . ?
C1 Fe C2 41.12(9) . . ?
C5 Fe C2 69.04(9) . . ?
C7 Fe C4 106.58(9) . . ?
C6 Fe C4 120.98(8) . . ?
C1 Fe C4 68.74(9) . . ?
C5 Fe C4 40.68(9) . . ?
C2 Fe C4 68.40(9) . . ?
C7 Fe C3 124.41(9) . . ?
C6 Fe C3 107.89(9) . . ?
C1 Fe C3 68.63(9) . . ?
C5 Fe C3 68.54(9) . . ?
C2 Fe C3 40.47(9) . . ?
C4 Fe C3 40.53(9) . . ?
C7 Fe C10 69.01(8) . . ?
C6 Fe C10 41.33(7) . . ?
C1 Fe C10 124.43(8) . . ?
C5 Fe C10 160.74(8) . . ?
C2 Fe C10 108.54(9) . . ?
C4 Fe C10 157.75(9) . . ?
C3 Fe C10 122.83(9) . . ?
C7 Fe C8 40.70(8) . . ?
C6 Fe C8 69.18(8) . . ?
C1 Fe C8 120.24(9) . . ?
C5 Fe C8 105.75(9) . . ?
C2 Fe C8 156.91(9) . . ?
C4 Fe C8 123.12(9) . . ?
C3 Fe C8 160.38(9) . . ?
C10 Fe C8 68.59(8) . . ?
C7 Fe C9 68.14(8) . . ?
C6 Fe C9 68.74(8) . . ?
C1 Fe C9 107.51(9) . . ?
C5 Fe C9 123.57(9) . . ?
C2 Fe C9 122.61(9) . . ?
C4 Fe C9 159.90(9) . . ?
C3 Fe C9 158.27(9) . . ?
C10 Fe C9 40.47(8) . . ?
C8 Fe C9 40.36(8) . . ?
C6 P C12 104.67(9) . . ?
C6 P C18 100.07(9) . . ?
C12 P C18 105.69(9) . . ?
C6 P Pd 122.80(7) . . ?
C12 P Pd 106.17(7) . . ?
C18 P Pd 115.90(7) . . ?
C2 C1 C5 107.49(19) . . ?
C2 C1 C11 127.7(2) . . ?
C5 C1 C11 124.7(2) . . ?
C2 C1 Fe 69.56(12) . . ?
C5 C1 Fe 69.45(12) . . ?
C11 C1 Fe 123.33(16) . . ?
C3 C2 C1 108.00(19) . . ?
C3 C2 Fe 69.97(12) . . ?
C1 C2 Fe 69.32(12) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.4(2) . . ?
C2 C3 Fe 69.56(13) . . ?
C4 C3 Fe 69.66(13) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.4(2) . . ?
C3 C4 Fe 69.80(13) . . ?
C5 C4 Fe 69.46(13) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 Fe 69.86(13) . . ?
C1 C5 Fe 69.34(12) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 106.93(17) . . ?
C7 C6 P 123.96(14) . . ?
C10 C6 P 129.05(15) . . ?
C7 C6 Fe 69.21(11) . . ?
C10 C6 Fe 69.82(11) . . ?
P C6 Fe 128.09(11) . . ?
C8 C7 C6 108.69(17) . . ?
C8 C7 Fe 70.42(11) . . ?
C6 C7 Fe 69.46(11) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 107.74(18) . . ?
C9 C8 Fe 70.17(12) . . ?
C7 C8 Fe 68.89(11) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.86(17) . . ?
C8 C9 Fe 69.48(12) . . ?
C10 C9 Fe 69.27(11) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 127.3 . . ?
C9 C10 C6 107.78(17) . . ?
C9 C10 Fe 70.25(12) . . ?
C6 C10 Fe 68.85(11) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.3 . . ?
O C11 C1 121.0(2) . . ?
O C11 C24 121.7(2) . . ?
C1 C11 C24 117.3(2) . . ?
C17 C12 C13 119.05(19) . . ?
C17 C12 P 122.68(16) . . ?
C13 C12 P 118.21(15) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 119.59(18) . . ?
C19 C18 P 121.08(16) . . ?
C23 C18 P 118.98(15) . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075

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

data_pv118
_database_code_depnum_ccdc_archive 'CCDC 1882124'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C46 H38 Cl4 Fe2 O2 P2 Pd2, 2(C H Cl3)'
_chemical_formula_sum            'C48 H40 Cl10 Fe2 O2 P2 Pd2'
_chemical_formula_weight         1389.74

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'
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                   14.6498(3)
_cell_length_b                   9.3791(2)
_cell_length_c                   18.8830(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3280(10)
_cell_angle_gamma                90
_cell_volume                     2592.42(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1376

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.847
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.65

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD with Apex 2 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23369
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5950
_reflns_number_gt                5472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

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

_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+1.7393P] 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_number_reflns         5950
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.08657(2) 0.58587(2) 0.54793(2) 0.01327(4) Uani 1 1 d . . . . .
P P 0.23620(3) 0.62394(4) 0.54630(2) 0.01313(8) Uani 1 1 d . . . . .
Fe Fe 0.18819(2) 0.91021(2) 0.43637(2) 0.01552(5) Uani 1 1 d . . . . .
Cl1 Cl 0.08426(3) 0.73075(4) 0.64440(2) 0.02264(9) Uani 1 1 d . . . . .
Cl2 Cl 0.07948(3) 0.42163(4) 0.45601(2) 0.02073(8) Uani 1 1 d . . . . .
O O 0.24067(10) 1.12243(16) 0.26972(7) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.14004(12) 1.00709(18) 0.34602(8) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.07497(13) 1.0180(2) 0.40033(9) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.0528 1.1040 0.4199 0.032 Uiso 1 1 calc R U . . .
C3 C 0.04958(12) 0.8789(2) 0.41967(10) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.0074 0.8547 0.4546 0.033 Uiso 1 1 calc R U . . .
C4 C 0.09803(12) 0.78101(18) 0.37782(9) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.0932 0.6801 0.3799 0.028 Uiso 1 1 calc R U . . .
C5 C 0.15459(12) 0.85829(18) 0.33264(8) 0.0216(3) Uani 1 1 d . . . . .
H5 H 0.1948 0.8191 0.2996 0.026 Uiso 1 1 calc R U . . .
C6 C 0.25700(11) 0.80214(16) 0.51647(8) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.31919(11) 0.84388(18) 0.46314(8) 0.0195(3) Uani 1 1 d . . . . .
H7 H 0.3558 0.7818 0.4365 0.023 Uiso 1 1 calc R U . . .
C8 C 0.31582(12) 0.99453(18) 0.45769(9) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.3500 1.0509 0.4264 0.029 Uiso 1 1 calc R U . . .
C9 C 0.25329(13) 1.04719(18) 0.50644(9) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.2388 1.1447 0.5137 0.031 Uiso 1 1 calc R U . . .
C10 C 0.21589(12) 0.92966(17) 0.54270(8) 0.0208(3) Uani 1 1 d . . . . .
H10 H 0.1716 0.9345 0.5780 0.025 Uiso 1 1 calc R U . . .
C11 C 0.18685(14) 1.1286(2) 0.31674(10) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.1744 1.2199 0.3359 0.035 Uiso 1 1 calc R U . . .
C12 C 0.28972(11) 0.60575(17) 0.63407(8) 0.0163(3) Uani 1 1 d . . . . .
C13 C 0.26139(12) 0.49632(19) 0.67793(9) 0.0251(4) Uani 1 1 d . . . . .
H13 H 0.2144 0.4329 0.6619 0.030 Uiso 1 1 calc R U . . .
C14 C 0.30210(13) 0.4803(2) 0.74503(10) 0.0329(4) Uani 1 1 d . . . . .
H14 H 0.2832 0.4055 0.7750 0.039 Uiso 1 1 calc R U . . .
C15 C 0.37019(14) 0.5731(2) 0.76842(10) 0.0332(4) Uani 1 1 d . . . . .
H15 H 0.3980 0.5616 0.8144 0.040 Uiso 1 1 calc R U . . .
C16 C 0.39795(13) 0.6822(2) 0.72529(9) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.4445 0.7460 0.7418 0.036 Uiso 1 1 calc R U . . .
C17 C 0.35790(11) 0.69885(19) 0.65764(9) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.3772 0.7736 0.6278 0.026 Uiso 1 1 calc R U . . .
C18 C 0.30116(10) 0.51041(16) 0.48908(8) 0.0159(3) Uani 1 1 d . . . . .
C19 C 0.37099(12) 0.42337(18) 0.51716(9) 0.0226(3) Uani 1 1 d . . . . .
H19 H 0.3840 0.4216 0.5669 0.027 Uiso 1 1 calc R U . . .
C20 C 0.42144(12) 0.33946(19) 0.47256(10) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.4695 0.2814 0.4918 0.034 Uiso 1 1 calc R U . . .
C21 C 0.40212(12) 0.33987(19) 0.40001(10) 0.0277(4) Uani 1 1 d . . . . .
H21 H 0.4362 0.2811 0.3698 0.033 Uiso 1 1 calc R U . . .
C22 C 0.33326(13) 0.42580(18) 0.37172(9) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.3204 0.4265 0.3220 0.030 Uiso 1 1 calc R U . . .
C23 C 0.28283(11) 0.51110(17) 0.41575(8) 0.0197(3) Uani 1 1 d . . . . .
H23 H 0.2357 0.5702 0.3960 0.024 Uiso 1 1 calc R U . . .
C1S C 0.51277(14) 0.8602(2) 0.30464(10) 0.0311(4) Uani 1 1 d . . . . .
H1S H 0.5563 0.8577 0.2652 0.037 Uiso 1 1 calc R U . . .
Cl1S Cl 0.41904(4) 0.96787(6) 0.27896(3) 0.04616(14) Uani 1 1 d . . . . .
Cl2S Cl 0.47637(4) 0.68573(5) 0.32187(3) 0.03684(11) Uani 1 1 d . . . . .
Cl3S Cl 0.56949(5) 0.93017(7) 0.38090(3) 0.0615(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P 2.2224(4) . ?
Pd Cl1 2.2741(4) . ?
Pd Cl2 2.3198(4) . ?
Pd Cl2 2.4317(4) 3_566 ?
P C6 1.7937(16) . ?
P C12 1.8125(15) . ?
P C18 1.8139(16) . ?
Fe C1 2.0337(15) . ?
Fe C2 2.0356(17) . ?
Fe C10 2.0403(15) . ?
Fe C6 2.0512(15) . ?
Fe C9 2.0515(16) . ?
Fe C8 2.0548(17) . ?
Fe C5 2.0585(16) . ?
Fe C7 2.0608(16) . ?
Fe C3 2.0632(18) . ?
Fe C4 2.0776(16) . ?
Cl2 Pd 2.4316(4) 3_566 ?
O C11 1.212(2) . ?
C1 C2 1.432(3) . ?
C1 C5 1.436(2) . ?
C1 C11 1.451(3) . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(2) . ?
C6 C7 1.440(2) . ?
C7 C8 1.417(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.386(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.397(2) . ?
C18 C23 1.400(2) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C1S Cl2S 1.756(2) . ?
C1S Cl1S 1.757(2) . ?
C1S Cl3S 1.7599(19) . ?
C1S H1S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Pd Cl1 87.812(15) . . ?
P Pd Cl2 96.346(14) . . ?
Cl1 Pd Cl2 173.982(16) . . ?
P Pd Cl2 171.997(15) . 3_566 ?
Cl1 Pd Cl2 89.677(14) . 3_566 ?
Cl2 Pd Cl2 86.768(14) . 3_566 ?
C6 P C12 107.59(7) . . ?
C6 P C18 105.07(7) . . ?
C12 P C18 105.75(7) . . ?
C6 P Pd 109.53(5) . . ?
C12 P Pd 111.25(5) . . ?
C18 P Pd 117.10(5) . . ?
C1 Fe C2 41.20(7) . . ?
C1 Fe C10 146.50(7) . . ?
C2 Fe C10 114.29(7) . . ?
C1 Fe C6 169.32(7) . . ?
C2 Fe C6 149.45(7) . . ?
C10 Fe C6 41.10(6) . . ?
C1 Fe C9 113.43(7) . . ?
C2 Fe C9 104.82(7) . . ?
C10 Fe C9 40.59(7) . . ?
C6 Fe C9 68.42(6) . . ?
C1 Fe C8 105.92(7) . . ?
C2 Fe C8 126.65(8) . . ?
C10 Fe C8 68.27(7) . . ?
C6 Fe C8 68.26(6) . . ?
C9 Fe C8 40.28(8) . . ?
C1 Fe C5 41.07(7) . . ?
C2 Fe C5 68.86(7) . . ?
C10 Fe C5 171.04(7) . . ?
C6 Fe C5 132.54(6) . . ?
C9 Fe C5 148.08(7) . . ?
C8 Fe C5 117.26(7) . . ?
C1 Fe C7 128.93(7) . . ?
C2 Fe C7 165.90(7) . . ?
C10 Fe C7 68.88(7) . . ?
C6 Fe C7 40.98(6) . . ?
C9 Fe C7 68.09(7) . . ?
C8 Fe C7 40.29(7) . . ?
C5 Fe C7 110.26(7) . . ?
C1 Fe C3 68.27(7) . . ?
C2 Fe C3 40.20(8) . . ?
C10 Fe C3 108.56(7) . . ?
C6 Fe C3 119.57(7) . . ?
C9 Fe C3 128.07(8) . . ?
C8 Fe C3 165.19(8) . . ?
C5 Fe C3 67.98(7) . . ?
C7 Fe C3 153.56(7) . . ?
C1 Fe C4 67.85(7) . . ?
C2 Fe C4 67.67(7) . . ?
C10 Fe C4 132.26(7) . . ?
C6 Fe C4 112.76(6) . . ?
C9 Fe C4 167.78(8) . . ?
C8 Fe C4 151.94(7) . . ?
C5 Fe C4 39.95(7) . . ?
C7 Fe C4 121.33(7) . . ?
C3 Fe C4 40.11(7) . . ?
Pd Cl2 Pd 93.232(14) . 3_566 ?
C2 C1 C5 107.65(15) . . ?
C2 C1 C11 123.75(17) . . ?
C5 C1 C11 128.36(17) . . ?
C2 C1 Fe 69.47(9) . . ?
C5 C1 Fe 70.39(9) . . ?
C11 C1 Fe 121.16(12) . . ?
C3 C2 C1 108.07(16) . . ?
C3 C2 Fe 70.95(10) . . ?
C1 C2 Fe 69.33(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 125.3 . . ?
C2 C3 C4 108.13(16) . . ?
C2 C3 Fe 68.85(10) . . ?
C4 C3 Fe 70.49(10) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.84(16) . . ?
C5 C4 Fe 69.30(9) . . ?
C3 C4 Fe 69.40(10) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 107.31(15) . . ?
C4 C5 Fe 70.75(9) . . ?
C1 C5 Fe 68.54(9) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 125.9 . . ?
C10 C6 C7 107.51(14) . . ?
C10 C6 P 126.07(12) . . ?
C7 C6 P 126.40(12) . . ?
C10 C6 Fe 69.05(9) . . ?
C7 C6 Fe 69.87(9) . . ?
P C6 Fe 127.40(8) . . ?
C8 C7 C6 107.49(15) . . ?
C8 C7 Fe 69.63(10) . . ?
C6 C7 Fe 69.15(9) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.82(15) . . ?
C9 C8 Fe 69.73(10) . . ?
C7 C8 Fe 70.08(9) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.41(15) . . ?
C8 C9 Fe 69.99(10) . . ?
C10 C9 Fe 69.28(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.76(15) . . ?
C9 C10 Fe 70.13(9) . . ?
C6 C10 Fe 69.86(8) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.5 . . ?
O C11 C1 124.95(18) . . ?
O C11 H11 117.5 . . ?
C1 C11 H11 117.5 . . ?
C17 C12 C13 120.10(15) . . ?
C17 C12 P 120.90(12) . . ?
C13 C12 P 119.01(12) . . ?
C14 C13 C12 119.72(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.13(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.29(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.10(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.66(16) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C23 119.11(15) . . ?
C19 C18 P 120.73(12) . . ?
C23 C18 P 120.15(12) . . ?
C20 C19 C18 120.08(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.35(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.99(16) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.16(17) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.30(16) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
Cl2S C1S Cl1S 110.30(11) . . ?
Cl2S C1S Cl3S 109.43(10) . . ?
Cl1S C1S Cl3S 110.45(11) . . ?
Cl2S C1S H1S 108.9 . . ?
Cl1S C1S H1S 108.9 . . ?
Cl3S C1S H1S 108.9 . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_pv11_sq
_database_code_depnum_ccdc_archive 'CCDC 1882128'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C33 H33 Fe N O P Pd, F6 Sb, 0.25(C H Cl3)'
_chemical_formula_sum            'C33.25 H33.25 Cl0.75 F6 Fe N O P Pd Sb'
_chemical_formula_weight         918.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
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'
Sb Sb -0.5866 1.5461 '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'

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

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

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

_cell_length_a                   10.5038(3)
_cell_length_b                   16.8039(6)
_cell_length_c                   22.1244(6)
_cell_angle_alpha                68.4133(14)
_cell_angle_beta                 79.3192(10)
_cell_angle_gamma                71.8420(11)
_cell_volume                     3439.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             1810
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.879
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            37515
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.993
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13481
_reflns_number_gt                10136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0293P)²+1.7891P] 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_number_reflns         13481
_refine_ls_number_parameters     817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25836(3) 1.02414(2) 0.28054(2) 0.01705(8) Uani 1 1 d . . . . .
Fe1 Fe 0.07487(6) 0.93544(4) 0.17831(3) 0.01999(14) Uani 1 1 d . . . . .
P2 P 0.38593(10) 0.40828(7) 0.25595(5) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.0783(3) 1.10591(18) 0.23039(13) 0.0226(7) Uani 1 1 d . . . . .
N1 N 0.1710(3) 1.0719(2) 0.36002(16) 0.0236(8) Uani 1 1 d . . . . .
C1 C -0.0452(4) 1.0098(3) 0.23042(19) 0.0217(10) Uani 1 1 d . . . . .
C2 C 0.0310(4) 0.9283(3) 0.27299(19) 0.0207(9) Uani 1 1 d . . . . .
H2 H 0.0928 0.9228 0.3016 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0017(4) 0.8577(3) 0.2651(2) 0.0267(10) Uani 1 1 d . . . . .
H3 H 0.0339 0.7964 0.2878 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0960(4) 0.8930(3) 0.2177(2) 0.0295(11) Uani 1 1 d . . . . .
H4 H -0.1336 0.8596 0.2029 0.035 Uiso 1 1 calc R U . . .
C5 C -0.1248(4) 0.9859(3) 0.1963(2) 0.0279(11) Uani 1 1 d . . . . .
H5 H -0.1859 1.0261 0.1648 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2665(4) 0.9466(3) 0.15311(19) 0.0202(9) Uani 1 1 d . . . . .
C7 C 0.2563(4) 0.8643(3) 0.1514(2) 0.0232(10) Uani 1 1 d . . . . .
H7 H 0.3040 0.8069 0.1768 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1649(4) 0.8823(3) 0.1063(2) 0.0277(11) Uani 1 1 d . . . . .
H8 H 0.1400 0.8392 0.0962 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1162(4) 0.9749(3) 0.0787(2) 0.0288(11) Uani 1 1 d . . . . .
H9 H 0.0529 1.0053 0.0467 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1784(4) 1.0153(3) 0.10707(19) 0.0243(10) Uani 1 1 d . . . . .
H10 H 0.1639 1.0773 0.0971 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0196(4) 1.0960(3) 0.21277(19) 0.0219(10) Uani 1 1 d . . . . .
C12 C 0.4740(4) 1.0251(3) 0.14370(19) 0.0188(9) Uani 1 1 d . . . . .
C13 C 0.5300(4) 1.0069(3) 0.0866(2) 0.0317(11) Uani 1 1 d . . . . .
H13 H 0.5147 0.9590 0.0784 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6072(5) 1.0580(3) 0.0418(2) 0.0385(13) Uani 1 1 d . . . . .
H14 H 0.6477 1.0439 0.0036 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6264(5) 1.1295(3) 0.0517(2) 0.0365(12) Uani 1 1 d . . . . .
H15 H 0.6787 1.1651 0.0200 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5705(4) 1.1494(3) 0.1070(2) 0.0297(11) Uani 1 1 d . . . . .
H16 H 0.5837 1.1989 0.1137 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4941(4) 1.0973(3) 0.1537(2) 0.0213(9) Uani 1 1 d . . . . .
H17 H 0.4557 1.1110 0.1923 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4672(4) 0.8479(3) 0.23801(19) 0.0204(9) Uani 1 1 d . . . . .
C19 C 0.5932(4) 0.8125(3) 0.2101(2) 0.0255(10) Uani 1 1 d . . . . .
H19 H 0.6338 0.8490 0.1727 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6579(5) 0.7239(3) 0.2378(2) 0.0367(12) Uani 1 1 d . . . . .
H20 H 0.7443 0.6999 0.2198 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5991(5) 0.6699(3) 0.2911(2) 0.0390(12) Uani 1 1 d . . . . .
H21 H 0.6441 0.6087 0.3089 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4746(5) 0.7041(3) 0.3190(2) 0.0352(12) Uani 1 1 d . . . . .
H22 H 0.4341 0.6669 0.3560 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4093(4) 0.7937(3) 0.2921(2) 0.0257(10) Uani 1 1 d . . . . .
H23 H 0.3241 0.8178 0.3112 0.031 Uiso 1 1 calc R U . . .
C24 C -0.1157(4) 1.1768(3) 0.1714(2) 0.0352(12) Uani 1 1 d . . . . .
H24A H -0.0860 1.2297 0.1639 0.053 Uiso 1 1 calc R U . . .
H24B H -0.2059 1.1832 0.1940 0.053 Uiso 1 1 calc R U . . .
H24C H -0.1176 1.1700 0.1295 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4175(4) 0.9701(3) 0.33400(19) 0.0211(9) Uani 1 1 d . . . . .
C26 C 0.3799(4) 0.9671(3) 0.3988(2) 0.0276(11) Uani 1 1 d . . . . .
C27 C 0.4763(5) 0.9348(4) 0.4436(2) 0.0436(14) Uani 1 1 d . . . . .
H27 H 0.4499 0.9332 0.4874 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6109(5) 0.9050(4) 0.4244(2) 0.0438(14) Uani 1 1 d . . . . .
H28 H 0.6767 0.8819 0.4551 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6484(5) 0.9093(3) 0.3605(2) 0.0324(11) Uani 1 1 d . . . . .
H29 H 0.7406 0.8894 0.3471 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5537(4) 0.9419(3) 0.3158(2) 0.0240(10) Uani 1 1 d . . . . .
H30 H 0.5817 0.9453 0.2717 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2336(4) 1.0001(3) 0.4182(2) 0.0318(11) Uani 1 1 d . . . . .
H31A H 0.1897 0.9511 0.4329 0.038 Uiso 1 1 calc R U . . .
H31B H 0.2232 1.0234 0.4544 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2114(5) 1.1536(3) 0.3484(2) 0.0344(12) Uani 1 1 d . . . . .
H32A H 0.1754 1.1991 0.3083 0.052 Uiso 1 1 calc R U . . .
H32B H 0.3097 1.1403 0.3440 0.052 Uiso 1 1 calc R U . . .
H32C H 0.1759 1.1755 0.3852 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0229(4) 1.0904(3) 0.3717(2) 0.0312(11) Uani 1 1 d . . . . .
H33A H -0.0064 1.1084 0.4106 0.047 Uiso 1 1 calc R U . . .
H33B H -0.0040 1.0367 0.3784 0.047 Uiso 1 1 calc R U . . .
H33C H -0.0188 1.1383 0.3339 0.047 Uiso 1 1 calc R U . . .
Pd2 Pd 0.25749(3) 0.39277(2) 0.19138(2) 0.01613(8) Uani 1 1 d . . . . .
Fe2 Fe 0.11440(6) 0.52207(4) 0.32906(3) 0.02411(15) Uani 1 1 d . . . . .
P1 P 0.36792(10) 0.96110(7) 0.20402(5) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.0821(3) 0.37360(19) 0.25915(13) 0.0217(6) Uani 1 1 d . . . . .
N2 N 0.1535(3) 0.3820(2) 0.12133(15) 0.0185(8) Uani 1 1 d . . . . .
C41 C -0.0237(4) 0.5027(3) 0.2884(2) 0.0226(10) Uani 1 1 d . . . . .
C42 C 0.0439(4) 0.5637(3) 0.2403(2) 0.0234(10) Uani 1 1 d . . . . .
H42 H 0.0953 0.5554 0.2019 0.028 Uiso 1 1 calc R U . . .
C43 C 0.0205(4) 0.6383(3) 0.2601(2) 0.0321(11) Uani 1 1 d . . . . .
H43 H 0.0528 0.6892 0.2369 0.038 Uiso 1 1 calc R U . . .
C44 C -0.0589(4) 0.6246(3) 0.3202(2) 0.0351(12) Uani 1 1 d . . . . .
H44 H -0.0878 0.6644 0.3445 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0879(4) 0.5418(3) 0.3382(2) 0.0301(11) Uani 1 1 d . . . . .
H45 H -0.1404 0.5164 0.3762 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3047(4) 0.4455(3) 0.32378(19) 0.0211(10) Uani 1 1 d . . . . .
C47 C 0.3045(4) 0.5253(3) 0.3337(2) 0.0280(11) Uani 1 1 d . . . . .
H47 H 0.3484 0.5688 0.3056 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2266(4) 0.5275(4) 0.3934(2) 0.0370(13) Uani 1 1 d . . . . .
H48 H 0.2086 0.5732 0.4119 0.044 Uiso 1 1 calc R U . . .
C49 C 0.1809(5) 0.4497(4) 0.4205(2) 0.0375(13) Uani 1 1 d . . . . .
H49 H 0.1272 0.4342 0.4604 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2279(4) 0.3994(3) 0.3786(2) 0.0264(10) Uani 1 1 d . . . . .
H50 H 0.2117 0.3440 0.3854 0.032 Uiso 1 1 calc R U . . .
C51 C -0.0065(4) 0.4120(3) 0.29221(18) 0.0187(9) Uani 1 1 d . . . . .
C52 C 0.5048(4) 0.3041(3) 0.2970(2) 0.0224(10) Uani 1 1 d . . . . .
C53 C 0.5713(4) 0.2960(3) 0.3491(2) 0.0313(11) Uani 1 1 d . . . . .
H53 H 0.5597 0.3463 0.3616 0.038 Uiso 1 1 calc R U . . .
C54 C 0.6534(5) 0.2151(4) 0.3824(2) 0.0413(13) Uani 1 1 d . . . . .
H54 H 0.6985 0.2097 0.4177 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6703(5) 0.1415(3) 0.3642(3) 0.0445(14) Uani 1 1 d . . . . .
H55 H 0.7272 0.0859 0.3872 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6053(5) 0.1484(3) 0.3133(2) 0.0364(12) Uani 1 1 d . . . . .
H56 H 0.6170 0.0978 0.3011 0.044 Uiso 1 1 calc R U . . .
C57 C 0.5226(4) 0.2295(3) 0.2800(2) 0.0273(10) Uani 1 1 d . . . . .
H57 H 0.4774 0.2342 0.2449 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4757(4) 0.4923(3) 0.21199(19) 0.0187(9) Uani 1 1 d . . . . .
C59 C 0.6109(4) 0.4803(3) 0.2180(2) 0.0254(10) Uani 1 1 d . . . . .
H59 H 0.6615 0.4259 0.2458 0.031 Uiso 1 1 calc R U . . .
C60 C 0.6707(4) 0.5483(3) 0.1831(2) 0.0316(11) Uani 1 1 d . . . . .
H60 H 0.7632 0.5397 0.1865 0.038 Uiso 1 1 calc R U . . .
C61 C 0.5981(4) 0.6285(3) 0.1434(2) 0.0280(11) Uani 1 1 d . . . . .
H61 H 0.6400 0.6749 0.1197 0.034 Uiso 1 1 calc R U . . .
C62 C 0.4629(4) 0.6405(3) 0.1384(2) 0.0252(10) Uani 1 1 d . . . . .
H62 H 0.4117 0.6958 0.1118 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4030(4) 0.5732(3) 0.17172(19) 0.0207(9) Uani 1 1 d . . . . .
H63 H 0.3110 0.5817 0.1673 0.025 Uiso 1 1 calc R U . . .
C64 C -0.1015(4) 0.3620(3) 0.3380(2) 0.0307(11) Uani 1 1 d . . . . .
H64A H -0.0810 0.3032 0.3337 0.046 Uiso 1 1 calc R U . . .
H64B H -0.1941 0.3948 0.3272 0.046 Uiso 1 1 calc R U . . .
H64C H -0.0917 0.3554 0.3829 0.046 Uiso 1 1 calc R U . . .
C65 C 0.4088(4) 0.3905(3) 0.12131(19) 0.0177(9) Uani 1 1 d . . . . .
C66 C 0.3637(4) 0.4064(3) 0.06101(19) 0.0206(9) Uani 1 1 d . . . . .
C67 C 0.4537(5) 0.4017(3) 0.0073(2) 0.0280(11) Uani 1 1 d . . . . .
H67 H 0.4212 0.4122 -0.0330 0.034 Uiso 1 1 calc R U . . .
C68 C 0.5893(4) 0.3820(3) 0.0117(2) 0.0296(11) Uani 1 1 d . . . . .
H68 H 0.6504 0.3791 -0.0253 0.036 Uiso 1 1 calc R U . . .
C69 C 0.6366(4) 0.3665(3) 0.0706(2) 0.0240(10) Uani 1 1 d . . . . .
H69 H 0.7303 0.3535 0.0738 0.029 Uiso 1 1 calc R U . . .
C70 C 0.5472(4) 0.3699(3) 0.1247(2) 0.0209(9) Uani 1 1 d . . . . .
H70 H 0.5809 0.3579 0.1651 0.025 Uiso 1 1 calc R U . . .
C71 C 0.2151(4) 0.4288(3) 0.05698(19) 0.0257(10) Uani 1 1 d . . . . .
H71A H 0.1759 0.4937 0.0456 0.031 Uiso 1 1 calc R U . . .
H71B H 0.1970 0.4100 0.0227 0.031 Uiso 1 1 calc R U . . .
C72 C 0.1831(4) 0.2864(3) 0.1295(2) 0.0253(10) Uani 1 1 d . . . . .
H72A H 0.1484 0.2547 0.1731 0.038 Uiso 1 1 calc R U . . .
H72B H 0.2805 0.2615 0.1242 0.038 Uiso 1 1 calc R U . . .
H72C H 0.1399 0.2799 0.0965 0.038 Uiso 1 1 calc R U . . .
C73 C 0.0064(4) 0.4204(3) 0.1239(2) 0.0292(11) Uani 1 1 d . . . . .
H73A H -0.0294 0.4167 0.0875 0.044 Uiso 1 1 calc R U . . .
H73B H -0.0141 0.4828 0.1208 0.044 Uiso 1 1 calc R U . . .
H73C H -0.0348 0.3874 0.1652 0.044 Uiso 1 1 calc R U . . .
Sb1 Sb 0.03461(3) 0.76203(2) 0.46559(2) 0.02867(8) Uani 1 1 d . . . . .
F1 F -0.0710(3) 0.7383(2) 0.41886(13) 0.0507(8) Uani 1 1 d . . . . .
F2 F 0.1721(3) 0.7589(2) 0.39916(14) 0.0675(10) Uani 1 1 d . . . . .
F3 F -0.0370(3) 0.88384(19) 0.42542(14) 0.0561(8) Uani 1 1 d . . . . .
F4 F -0.1034(3) 0.7629(2) 0.53208(12) 0.0483(8) Uani 1 1 d . . . . .
F5 F 0.1042(3) 0.63980(19) 0.50729(13) 0.0549(8) Uani 1 1 d . . . . .
F6 F 0.1378(3) 0.7868(2) 0.51291(14) 0.0655(10) Uani 1 1 d . . . . .
Sb2 Sb 0.03165(3) 0.26585(2) 0.95128(2) 0.02107(8) Uani 1 1 d . . . . .
F7 F -0.0439(3) 0.17680(19) 1.00985(14) 0.0530(8) Uani 1 1 d . . . . .
F8 F -0.0426(3) 0.3358(2) 1.00469(14) 0.0523(8) Uani 1 1 d . . . . .
F9 F 0.1870(3) 0.21803(19) 0.99586(13) 0.0466(8) Uani 1 1 d . . . . .
F11 F -0.1259(2) 0.31335(18) 0.90737(12) 0.0391(7) Uani 1 1 d . . . . .
F10 F 0.1057(3) 0.1967(2) 0.89777(15) 0.0567(9) Uani 1 1 d . . . . .
F12 F 0.1012(3) 0.35717(19) 0.89175(13) 0.0497(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C25 2.003(4) . ?
Pd1 N1 2.136(3) . ?
Pd1 O1 2.175(3) . ?
Pd1 P1 2.2694(10) . ?
Fe1 C1 2.005(4) . ?
Fe1 C7 2.025(4) . ?
Fe1 C5 2.026(4) . ?
Fe1 C2 2.027(4) . ?
Fe1 C6 2.035(4) . ?
Fe1 C10 2.046(4) . ?
Fe1 C8 2.047(4) . ?
Fe1 C9 2.058(4) . ?
Fe1 C4 2.062(4) . ?
Fe1 C3 2.068(4) . ?
P2 C46 1.804(4) . ?
P2 C58 1.818(4) . ?
P2 C52 1.827(4) . ?
P2 Pd2 2.2665(10) . ?
O1 C11 1.241(5) . ?
N1 C33 1.480(5) . ?
N1 C32 1.482(5) . ?
N1 C31 1.490(5) . ?
C1 C2 1.431(6) . ?
C1 C5 1.448(6) . ?
C1 C11 1.453(6) . ?
C2 C3 1.409(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.430(6) . ?
C6 C7 1.434(5) . ?
C6 P1 1.809(4) . ?
C7 C8 1.400(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.508(6) . ?
C12 C13 1.390(5) . ?
C12 C17 1.394(5) . ?
C12 P1 1.821(4) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.380(5) . ?
C18 C19 1.402(5) . ?
C18 P1 1.809(4) . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.392(6) . ?
C25 C26 1.400(6) . ?
C26 C27 1.393(6) . ?
C26 C31 1.500(6) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Pd2 C65 2.006(4) . ?
Pd2 N2 2.142(3) . ?
Pd2 O2 2.176(3) . ?
Fe2 C41 2.003(4) . ?
Fe2 C46 2.021(4) . ?
Fe2 C42 2.025(4) . ?
Fe2 C45 2.030(4) . ?
Fe2 C47 2.037(4) . ?
Fe2 C50 2.040(5) . ?
Fe2 C48 2.052(4) . ?
Fe2 C49 2.061(5) . ?
Fe2 C44 2.061(5) . ?
Fe2 C43 2.068(5) . ?
O2 C51 1.240(5) . ?
N2 C73 1.476(5) . ?
N2 C72 1.485(5) . ?
N2 C71 1.489(5) . ?
C41 C42 1.436(5) . ?
C41 C45 1.442(6) . ?
C41 C51 1.449(6) . ?
C42 C43 1.414(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.415(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C50 1.435(5) . ?
C46 C47 1.435(6) . ?
C47 C48 1.426(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C64 1.500(5) . ?
C52 C57 1.386(6) . ?
C52 C53 1.400(6) . ?
C53 C54 1.380(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.392(6) . ?
C58 C59 1.395(5) . ?
C59 C60 1.383(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.371(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.395(5) . ?
C65 C66 1.403(5) . ?
C66 C67 1.385(6) . ?
C66 C71 1.498(6) . ?
C67 C68 1.372(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
Sb1 F1 1.861(2) . ?
Sb1 F6 1.863(3) . ?
Sb1 F2 1.863(3) . ?
Sb1 F4 1.865(3) . ?
Sb1 F3 1.869(3) . ?
Sb1 F5 1.877(3) . ?
Sb2 F10 1.861(3) . ?
Sb2 F12 1.865(3) . ?
Sb2 F9 1.865(2) . ?
Sb2 F7 1.866(3) . ?
Sb2 F8 1.869(3) . ?
Sb2 F11 1.876(2) . ?

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
C25 Pd1 N1 81.93(15) . . ?
C25 Pd1 O1 167.81(13) . . ?
N1 Pd1 O1 88.09(12) . . ?
C25 Pd1 P1 92.05(12) . . ?
N1 Pd1 P1 173.49(10) . . ?
O1 Pd1 P1 98.18(8) . . ?
C1 Fe1 C7 152.65(16) . . ?
C1 Fe1 C5 42.11(16) . . ?
C7 Fe1 C5 164.40(17) . . ?
C1 Fe1 C2 41.58(16) . . ?
C7 Fe1 C2 118.96(17) . . ?
C5 Fe1 C2 69.43(17) . . ?
C1 Fe1 C6 117.03(16) . . ?
C7 Fe1 C6 41.36(15) . . ?
C5 Fe1 C6 152.49(18) . . ?
C2 Fe1 C6 107.24(16) . . ?
C1 Fe1 C10 106.60(17) . . ?
C7 Fe1 C10 68.42(17) . . ?
C5 Fe1 C10 118.27(18) . . ?
C2 Fe1 C10 127.72(16) . . ?
C6 Fe1 C10 41.03(16) . . ?
C1 Fe1 C8 164.90(18) . . ?
C7 Fe1 C8 40.22(16) . . ?
C5 Fe1 C8 126.71(17) . . ?
C2 Fe1 C8 152.72(18) . . ?
C6 Fe1 C8 68.87(16) . . ?
C10 Fe1 C8 68.01(17) . . ?
C1 Fe1 C9 126.87(19) . . ?
C7 Fe1 C9 67.76(18) . . ?
C5 Fe1 C9 107.38(18) . . ?
C2 Fe1 C9 165.76(18) . . ?
C6 Fe1 C9 68.80(16) . . ?
C10 Fe1 C9 40.54(16) . . ?
C8 Fe1 C9 40.08(17) . . ?
C1 Fe1 C4 69.14(17) . . ?
C7 Fe1 C4 127.93(18) . . ?
C5 Fe1 C4 40.10(17) . . ?
C2 Fe1 C4 68.21(16) . . ?
C6 Fe1 C4 165.85(18) . . ?
C10 Fe1 C4 152.22(18) . . ?
C8 Fe1 C4 108.62(17) . . ?
C9 Fe1 C4 118.88(17) . . ?
C1 Fe1 C3 68.73(17) . . ?
C7 Fe1 C3 109.29(18) . . ?
C5 Fe1 C3 67.74(18) . . ?
C2 Fe1 C3 40.25(15) . . ?
C6 Fe1 C3 128.18(17) . . ?
C10 Fe1 C3 166.04(16) . . ?
C8 Fe1 C3 119.80(18) . . ?
C9 Fe1 C3 152.64(17) . . ?
C4 Fe1 C3 39.95(16) . . ?
C46 P2 C58 100.55(18) . . ?
C46 P2 C52 101.27(19) . . ?
C58 P2 C52 109.55(18) . . ?
C46 P2 Pd2 118.82(13) . . ?
C58 P2 Pd2 112.47(13) . . ?
C52 P2 Pd2 112.95(14) . . ?
C11 O1 Pd1 138.6(3) . . ?
C33 N1 C32 109.4(3) . . ?
C33 N1 C31 109.2(3) . . ?
C32 N1 C31 109.9(3) . . ?
C33 N1 Pd1 115.9(3) . . ?
C32 N1 Pd1 107.8(2) . . ?
C31 N1 Pd1 104.4(2) . . ?
C2 C1 C5 106.6(4) . . ?
C2 C1 C11 125.3(4) . . ?
C5 C1 C11 126.3(4) . . ?
C2 C1 Fe1 70.0(2) . . ?
C5 C1 Fe1 69.7(2) . . ?
C11 C1 Fe1 113.0(3) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 Fe1 71.4(2) . . ?
C1 C2 Fe1 68.4(2) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.8 . . ?
C2 C3 C4 108.8(4) . . ?
C2 C3 Fe1 68.3(2) . . ?
C4 C3 Fe1 69.8(2) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 127.9 . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 Fe1 68.6(2) . . ?
C3 C4 Fe1 70.3(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 71.3(3) . . ?
C1 C5 Fe1 68.1(2) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C10 C6 C7 106.1(3) . . ?
C10 C6 P1 126.7(3) . . ?
C7 C6 P1 127.2(3) . . ?
C10 C6 Fe1 69.9(2) . . ?
C7 C6 Fe1 68.9(2) . . ?
P1 C6 Fe1 125.1(2) . . ?
C8 C7 C6 109.1(4) . . ?
C8 C7 Fe1 70.7(2) . . ?
C6 C7 Fe1 69.7(2) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.7 . . ?
C7 C8 C9 108.4(4) . . ?
C7 C8 Fe1 69.0(2) . . ?
C9 C8 Fe1 70.4(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 Fe1 69.3(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 108.4(4) . . ?
C9 C10 Fe1 70.2(2) . . ?
C6 C10 Fe1 69.1(2) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.5 . . ?
O1 C11 C1 122.7(4) . . ?
O1 C11 C24 118.5(4) . . ?
C1 C11 C24 118.8(4) . . ?
C13 C12 C17 119.0(4) . . ?
C13 C12 P1 122.2(3) . . ?
C17 C12 P1 118.8(3) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.9(4) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C23 C18 C19 119.6(4) . . ?
C23 C18 P1 116.6(3) . . ?
C19 C18 P1 123.6(3) . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 120.6(4) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.0(4) . . ?
C30 C25 Pd1 130.5(3) . . ?
C26 C25 Pd1 111.4(3) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 C31 121.1(4) . . ?
C25 C26 C31 118.3(4) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
N1 C31 C26 107.7(3) . . ?
N1 C31 H31A 110.2 . . ?
C26 C31 H31A 110.2 . . ?
N1 C31 H31B 110.2 . . ?
C26 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C65 Pd2 N2 82.27(14) . . ?
C65 Pd2 O2 166.49(13) . . ?
N2 Pd2 O2 86.68(11) . . ?
C65 Pd2 P2 91.29(11) . . ?
N2 Pd2 P2 173.35(9) . . ?
O2 Pd2 P2 99.92(7) . . ?
C41 Fe2 C46 117.34(16) . . ?
C41 Fe2 C42 41.76(16) . . ?
C46 Fe2 C42 107.48(16) . . ?
C41 Fe2 C45 41.89(16) . . ?
C46 Fe2 C45 152.19(18) . . ?
C42 Fe2 C45 69.69(17) . . ?
C41 Fe2 C47 152.69(17) . . ?
C46 Fe2 C47 41.43(16) . . ?
C42 Fe2 C47 118.59(17) . . ?
C45 Fe2 C47 164.55(17) . . ?
C41 Fe2 C50 106.72(17) . . ?
C46 Fe2 C50 41.37(16) . . ?
C42 Fe2 C50 128.19(17) . . ?
C45 Fe2 C50 117.52(18) . . ?
C47 Fe2 C50 68.96(18) . . ?
C41 Fe2 C48 164.49(18) . . ?
C46 Fe2 C48 69.08(17) . . ?
C42 Fe2 C48 152.76(19) . . ?
C45 Fe2 C48 126.25(17) . . ?
C47 Fe2 C48 40.81(16) . . ?
C50 Fe2 C48 68.03(19) . . ?
C41 Fe2 C49 126.53(18) . . ?
C46 Fe2 C49 68.67(18) . . ?
C42 Fe2 C49 165.61(18) . . ?
C45 Fe2 C49 106.88(18) . . ?
C47 Fe2 C49 68.36(18) . . ?
C50 Fe2 C49 39.97(17) . . ?
C48 Fe2 C49 40.31(18) . . ?
C41 Fe2 C44 69.16(17) . . ?
C46 Fe2 C44 166.03(18) . . ?
C42 Fe2 C44 68.43(18) . . ?
C45 Fe2 C44 40.47(17) . . ?
C47 Fe2 C44 127.65(18) . . ?
C50 Fe2 C44 151.51(18) . . ?
C48 Fe2 C44 108.06(19) . . ?
C49 Fe2 C44 118.61(19) . . ?
C41 Fe2 C43 68.88(17) . . ?
C46 Fe2 C43 128.44(18) . . ?
C42 Fe2 C43 40.39(16) . . ?
C45 Fe2 C43 68.16(18) . . ?
C47 Fe2 C43 108.85(18) . . ?
C50 Fe2 C43 166.74(17) . . ?
C48 Fe2 C43 119.47(19) . . ?
C49 Fe2 C43 152.56(19) . . ?
C44 Fe2 C43 40.06(17) . . ?
C18 P1 C6 100.34(18) . . ?
C18 P1 C12 108.93(19) . . ?
C6 P1 C12 101.94(18) . . ?
C18 P1 Pd1 113.54(13) . . ?
C6 P1 Pd1 117.40(13) . . ?
C12 P1 Pd1 113.33(13) . . ?
C51 O2 Pd2 140.7(3) . . ?
C73 N2 C72 109.0(3) . . ?
C73 N2 C71 109.4(3) . . ?
C72 N2 C71 109.4(3) . . ?
C73 N2 Pd2 116.4(2) . . ?
C72 N2 Pd2 107.9(2) . . ?
C71 N2 Pd2 104.5(2) . . ?
C42 C41 C45 107.2(4) . . ?
C42 C41 C51 125.1(4) . . ?
C45 C41 C51 126.5(4) . . ?
C42 C41 Fe2 69.9(2) . . ?
C45 C41 Fe2 70.0(2) . . ?
C51 C41 Fe2 115.9(3) . . ?
C43 C42 C41 107.9(4) . . ?
C43 C42 Fe2 71.4(3) . . ?
C41 C42 Fe2 68.3(2) . . ?
C43 C42 H42 126.1 . . ?
C41 C42 H42 126.1 . . ?
Fe2 C42 H42 125.7 . . ?
C42 C43 C44 108.7(4) . . ?
C42 C43 Fe2 68.2(3) . . ?
C44 C43 Fe2 69.7(3) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 H43 125.7 . . ?
Fe2 C43 H43 128.1 . . ?
C43 C44 C45 108.5(4) . . ?
C43 C44 Fe2 70.2(3) . . ?
C45 C44 Fe2 68.6(3) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 H44 125.8 . . ?
Fe2 C44 H44 127.0 . . ?
C44 C45 C41 107.7(4) . . ?
C44 C45 Fe2 71.0(2) . . ?
C41 C45 Fe2 68.1(2) . . ?
C44 C45 H45 126.1 . . ?
C41 C45 H45 126.1 . . ?
Fe2 C45 H45 126.4 . . ?
C50 C46 C47 107.1(4) . . ?
C50 C46 P2 125.6(3) . . ?
C47 C46 P2 127.3(3) . . ?
C50 C46 Fe2 70.1(2) . . ?
C47 C46 Fe2 69.9(2) . . ?
P2 C46 Fe2 125.5(2) . . ?
C48 C47 C46 107.6(4) . . ?
C48 C47 Fe2 70.2(2) . . ?
C46 C47 Fe2 68.7(2) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.2 . . ?
Fe2 C47 H47 126.5 . . ?
C49 C48 C47 108.1(4) . . ?
C49 C48 Fe2 70.2(2) . . ?
C47 C48 Fe2 69.0(2) . . ?
C49 C48 H48 125.9 . . ?
C47 C48 H48 125.9 . . ?
Fe2 C48 H48 126.5 . . ?
C50 C49 C48 108.6(4) . . ?
C50 C49 Fe2 69.2(3) . . ?
C48 C49 Fe2 69.5(3) . . ?
C50 C49 H49 125.7 . . ?
C48 C49 H49 125.7 . . ?
Fe2 C49 H49 127.1 . . ?
C49 C50 C46 108.5(4) . . ?
C49 C50 Fe2 70.8(3) . . ?
C46 C50 Fe2 68.6(2) . . ?
C49 C50 H50 125.7 . . ?
C46 C50 H50 125.7 . . ?
Fe2 C50 H50 126.5 . . ?
O2 C51 C41 123.5(4) . . ?
O2 C51 C64 118.1(4) . . ?
C41 C51 C64 118.4(4) . . ?
C57 C52 C53 118.8(4) . . ?
C57 C52 P2 120.0(3) . . ?
C53 C52 P2 121.0(3) . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C52 121.0(4) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
C63 C58 C59 119.2(4) . . ?
C63 C58 P2 117.3(3) . . ?
C59 C58 P2 123.5(3) . . ?
C60 C59 C58 119.5(4) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 119.1(4) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
C51 C64 H64A 109.5 . . ?
C51 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C51 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.3(4) . . ?
C70 C65 Pd2 130.5(3) . . ?
C66 C65 Pd2 112.0(3) . . ?
C67 C66 C65 120.9(4) . . ?
C67 C66 C71 121.5(4) . . ?
C65 C66 C71 117.6(4) . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.6(4) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 121.4(4) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
N2 C71 C66 108.7(3) . . ?
N2 C71 H71A 109.9 . . ?
C66 C71 H71A 109.9 . . ?
N2 C71 H71B 109.9 . . ?
C66 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
N2 C72 H72A 109.5 . . ?
N2 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N2 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F1 Sb1 F6 179.07(15) . . ?
F1 Sb1 F2 89.36(13) . . ?
F6 Sb1 F2 91.43(15) . . ?
F1 Sb1 F4 89.83(12) . . ?
F6 Sb1 F4 89.39(13) . . ?
F2 Sb1 F4 178.78(14) . . ?
F1 Sb1 F3 89.98(13) . . ?
F6 Sb1 F3 89.52(14) . . ?
F2 Sb1 F3 91.27(15) . . ?
F4 Sb1 F3 89.65(13) . . ?
F1 Sb1 F5 90.17(13) . . ?
F6 Sb1 F5 90.32(14) . . ?
F2 Sb1 F5 89.80(14) . . ?
F4 Sb1 F5 89.29(13) . . ?
F3 Sb1 F5 178.93(13) . . ?
F10 Sb2 F12 90.05(14) . . ?
F10 Sb2 F9 90.61(13) . . ?
F12 Sb2 F9 90.99(12) . . ?
F10 Sb2 F7 90.51(14) . . ?
F12 Sb2 F7 178.00(12) . . ?
F9 Sb2 F7 90.93(12) . . ?
F10 Sb2 F8 179.71(15) . . ?
F12 Sb2 F8 89.67(14) . . ?
F9 Sb2 F8 89.45(12) . . ?
F7 Sb2 F8 89.77(14) . . ?
F10 Sb2 F11 89.71(12) . . ?
F12 Sb2 F11 89.63(11) . . ?
F9 Sb2 F11 179.30(12) . . ?
F7 Sb2 F11 88.45(12) . . ?
F8 Sb2 F11 90.24(12) . . ?

_refine_diff_density_max         1.509
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.114


####################################################################### 
# 
# 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_pv28
_database_code_depnum_ccdc_archive 'CCDC 1882125'
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-02-19 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         'C48 H42 Cl4 Fe2 O2 P2 Pd2, C H Cl3'
_chemical_formula_sum            'C49 H43 Cl7 Fe2 O2 P2 Pd2'
_chemical_formula_weight         1298.42

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

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

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

_cell_length_a                   9.3431(3)
_cell_length_b                   13.4139(4)
_cell_length_c                   20.0647(6)
_cell_angle_alpha                73.5577(11)
_cell_angle_beta                 88.5641(12)
_cell_angle_gamma                88.4939(12)
_cell_volume                     2410.58(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.819
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            25841
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11049
_reflns_number_gt                9696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0375P)²+6.0150P] 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_number_reflns         11049
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.12373(2) 0.60511(2) 0.29320(2) 0.01549(6) Uani 1 1 d . . . . .
Pd2 Pd 0.19258(2) 0.83713(2) 0.30831(2) 0.01590(6) Uani 1 1 d . . . . .
Fe1 Fe -0.35818(5) 0.60111(4) 0.15310(2) 0.02065(10) Uani 1 1 d . . . . .
Fe2 Fe 0.47411(5) 1.10935(4) 0.24758(2) 0.02508(11) Uani 1 1 d . . . . .
P1 P -0.07736(8) 0.53068(6) 0.27650(4) 0.01553(15) Uani 1 1 d . . . . .
P2 P 0.32476(8) 0.90375(6) 0.37599(4) 0.01545(15) Uani 1 1 d . . . . .
O1 O -0.2338(4) 0.3617(3) 0.08582(17) 0.0511(8) Uani 1 1 d . . . . .
O2 O 0.2482(4) 1.2025(2) 0.07645(14) 0.0463(8) Uani 1 1 d . . . . .
Cl1 Cl 0.20856(9) 0.44393(6) 0.35252(4) 0.02630(17) Uani 1 1 d . . . . .
Cl2 Cl 0.33786(8) 0.69154(6) 0.31370(5) 0.02582(17) Uani 1 1 d . . . . .
Cl3 Cl 0.04254(9) 0.77029(6) 0.23564(4) 0.02477(17) Uani 1 1 d . . . . .
Cl4 Cl 0.02377(9) 0.96362(6) 0.30656(5) 0.02678(17) Uani 1 1 d . . . . .
C1 C -0.3907(4) 0.4935(3) 0.10080(18) 0.0278(7) Uani 1 1 d . . . . .
C2 C -0.4800(4) 0.5847(3) 0.0749(2) 0.0331(8) Uani 1 1 d . . . . .
H2 H -0.4790 0.6295 0.0288 0.040 Uiso 1 1 calc R U . . .
C3 C -0.5699(4) 0.5960(3) 0.1304(2) 0.0364(9) Uani 1 1 d . . . . .
H3 H -0.6399 0.6496 0.1278 0.044 Uiso 1 1 calc R U . . .
C4 C -0.5376(4) 0.5136(3) 0.1908(2) 0.0323(8) Uani 1 1 d . . . . .
H4 H -0.5818 0.5027 0.2353 0.039 Uiso 1 1 calc R U . . .
C5 C -0.4278(4) 0.4505(3) 0.17273(18) 0.0282(7) Uani 1 1 d . . . . .
H5 H -0.3859 0.3899 0.2032 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1857(3) 0.6160(2) 0.21087(16) 0.0181(6) Uani 1 1 d . . . . .
C7 C -0.1501(3) 0.6472(3) 0.13811(16) 0.0220(7) Uani 1 1 d . . . . .
H7 H -0.0770 0.6169 0.1160 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2423(4) 0.7308(3) 0.10487(18) 0.0276(7) Uani 1 1 d . . . . .
H8 H -0.2414 0.7669 0.0567 0.033 Uiso 1 1 calc R U . . .
C9 C -0.3365(4) 0.7513(3) 0.15630(19) 0.0298(8) Uani 1 1 d . . . . .
H9 H -0.4101 0.8032 0.1483 0.036 Uiso 1 1 calc R U . . .
C10 C -0.3022(4) 0.6810(3) 0.22163(17) 0.0226(7) Uani 1 1 d . . . . .
H10 H -0.3485 0.6779 0.2648 0.027 Uiso 1 1 calc R U . . .
C11 C -0.2793(4) 0.4508(3) 0.06274(19) 0.0329(8) Uani 1 1 d . . . . .
C12 C -0.0394(3) 0.4175(2) 0.24665(16) 0.0196(6) Uani 1 1 d . . . . .
C13 C -0.1074(4) 0.3238(3) 0.27684(17) 0.0228(7) Uani 1 1 d . . . . .
H13 H -0.1734 0.3182 0.3145 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0788(4) 0.2389(3) 0.25189(19) 0.0290(8) Uani 1 1 d . . . . .
H14 H -0.1252 0.1750 0.2725 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0160(4) 0.2467(3) 0.1977(2) 0.0333(8) Uani 1 1 d . . . . .
H15 H 0.0325 0.1889 0.1798 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0880(4) 0.3381(3) 0.1686(2) 0.0350(9) Uani 1 1 d . . . . .
H16 H 0.1554 0.3424 0.1317 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0614(4) 0.4237(3) 0.19371(18) 0.0274(7) Uani 1 1 d . . . . .
H17 H 0.1120 0.4861 0.1746 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1863(3) 0.4941(2) 0.35467(16) 0.0183(6) Uani 1 1 d . . . . .
C19 C -0.1295(4) 0.4907(3) 0.41876(17) 0.0259(7) Uani 1 1 d . . . . .
H19 H -0.0324 0.5084 0.4214 0.031 Uiso 1 1 calc R U . . .
C20 C -0.2138(4) 0.4616(3) 0.47882(18) 0.0304(8) Uani 1 1 d . . . . .
H20 H -0.1741 0.4598 0.5223 0.037 Uiso 1 1 calc R U . . .
C21 C -0.3538(4) 0.4353(3) 0.47592(18) 0.0273(7) Uani 1 1 d . . . . .
H21 H -0.4103 0.4145 0.5173 0.033 Uiso 1 1 calc R U . . .
C22 C -0.4125(4) 0.4390(3) 0.41279(19) 0.0312(8) Uani 1 1 d . . . . .
H22 H -0.5099 0.4216 0.4107 0.037 Uiso 1 1 calc R U . . .
C23 C -0.3296(4) 0.4683(3) 0.35236(17) 0.0267(7) Uani 1 1 d . . . . .
H23 H -0.3706 0.4708 0.3090 0.032 Uiso 1 1 calc R U . . .
C24 C -0.2269(5) 0.5186(3) -0.0059(2) 0.0412(10) Uani 1 1 d . . . . .
H24A H -0.1502 0.4820 -0.0242 0.049 Uiso 1 1 calc R U . . .
H24B H -0.1900 0.5831 0.0003 0.049 Uiso 1 1 calc R U . . .
H24C H -0.3061 0.5351 -0.0386 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4238(4) 1.1049(3) 0.14922(17) 0.0298(8) Uani 1 1 d . . . . .
C32 C 0.4953(4) 1.0108(3) 0.18651(18) 0.0320(8) Uani 1 1 d . . . . .
H32 H 0.4577 0.9429 0.1972 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6321(5) 1.0366(4) 0.2047(2) 0.0431(10) Uani 1 1 d . . . . .
H33 H 0.7030 0.9894 0.2295 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6435(5) 1.1473(4) 0.1789(2) 0.0482(12) Uani 1 1 d . . . . .
H34 H 0.7242 1.1863 0.1835 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5166(5) 1.1886(3) 0.14574(19) 0.0391(9) Uani 1 1 d . . . . .
H35 H 0.4959 1.2602 0.1246 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3779(3) 1.0360(2) 0.34040(16) 0.0193(6) Uani 1 1 d . . . . .
C37 C 0.5146(4) 1.0752(3) 0.35120(17) 0.0244(7) Uani 1 1 d . . . . .
H37 H 0.5936 1.0351 0.3741 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5099(4) 1.1850(3) 0.32135(18) 0.0308(8) Uani 1 1 d . . . . .
H38 H 0.5858 1.2308 0.3211 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3745(4) 1.2144(3) 0.29223(19) 0.0314(8) Uani 1 1 d . . . . .
H39 H 0.3434 1.2832 0.2691 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2925(4) 1.1235(3) 0.30339(17) 0.0237(7) Uani 1 1 d . . . . .
H40 H 0.1971 1.1210 0.2888 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2843(4) 1.1180(3) 0.11447(18) 0.0329(8) Uani 1 1 d . . . . .
C42 C 0.2242(3) 0.9002(2) 0.45470(15) 0.0176(6) Uani 1 1 d . . . . .
C43 C 0.1394(4) 0.8143(3) 0.48440(17) 0.0236(7) Uani 1 1 d . . . . .
H43 H 0.1345 0.7600 0.4628 0.028 Uiso 1 1 calc R U . . .
C44 C 0.0624(4) 0.8080(3) 0.54522(18) 0.0291(8) Uani 1 1 d . . . . .
H44 H 0.0058 0.7490 0.5658 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1528(4) 0.9730(3) 0.54727(17) 0.0256(7) Uani 1 1 d . . . . .
H46 H 0.1573 1.0272 0.5690 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0681(4) 0.8878(3) 0.57593(17) 0.0288(8) Uani 1 1 d . . . . .
H45 H 0.0134 0.8842 0.6171 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2316(3) 0.9789(3) 0.48647(16) 0.0218(6) Uani 1 1 d . . . . .
H47 H 0.2904 1.0370 0.4668 0.026 Uiso 1 1 calc R U . . .
C48 C 0.4930(3) 0.8366(2) 0.40547(17) 0.0190(6) Uani 1 1 d . . . . .
C49 C 0.5931(4) 0.8196(3) 0.35695(19) 0.0255(7) Uani 1 1 d . . . . .
H49 H 0.5702 0.8388 0.3091 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7262(4) 0.7746(3) 0.3781(2) 0.0327(8) Uani 1 1 d . . . . .
H50 H 0.7946 0.7644 0.3447 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7586(4) 0.7449(3) 0.4481(2) 0.0352(9) Uani 1 1 d . . . . .
H51 H 0.8488 0.7130 0.4628 0.042 Uiso 1 1 calc R U . . .
C52 C 0.6600(4) 0.7616(3) 0.4965(2) 0.0322(8) Uani 1 1 d . . . . .
H52 H 0.6832 0.7416 0.5444 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5275(4) 0.8071(3) 0.47584(18) 0.0240(7) Uani 1 1 d . . . . .
H53 H 0.4602 0.8183 0.5094 0.029 Uiso 1 1 calc R U . . .
C54 C 0.1911(5) 1.0247(4) 0.1261(2) 0.0457(10) Uani 1 1 d . . . . .
H54A H 0.1505 1.0071 0.1734 0.055 Uiso 1 1 calc R U . . .
H54B H 0.2486 0.9657 0.1200 0.055 Uiso 1 1 calc R U . . .
H54C H 0.1134 1.0405 0.0926 0.055 Uiso 1 1 calc R U . . .
C90 C 0.2386(5) 0.8635(4) -0.0170(3) 0.0492(11) Uani 1 1 d . . . . .
H90 H 0.2427 0.8247 -0.0528 0.059 Uiso 1 1 calc R U . . .
Cl91 Cl 0.41183(14) 0.86373(12) 0.01533(6) 0.0616(3) Uani 1 1 d . . . . .
Cl92 Cl 0.18247(15) 0.99231(11) -0.05731(7) 0.0625(4) Uani 1 1 d . . . . .
Cl93 Cl 0.11740(17) 0.80294(12) 0.04772(9) 0.0747(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2268(8) . ?
Pd1 Cl1 2.2847(8) . ?
Pd1 Cl3 2.3077(8) . ?
Pd1 Cl2 2.4391(8) . ?
Pd2 P2 2.2354(8) . ?
Pd2 Cl4 2.2795(8) . ?
Pd2 Cl2 2.3273(8) . ?
Pd2 Cl3 2.4091(8) . ?
Fe1 C2 2.026(3) . ?
Fe1 C1 2.043(4) . ?
Fe1 C7 2.044(3) . ?
Fe1 C3 2.048(4) . ?
Fe1 C9 2.049(4) . ?
Fe1 C10 2.053(3) . ?
Fe1 C6 2.055(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C5 2.065(4) . ?
Fe1 C4 2.073(4) . ?
Fe2 C37 2.041(3) . ?
Fe2 C36 2.042(3) . ?
Fe2 C40 2.044(3) . ?
Fe2 C32 2.044(4) . ?
Fe2 C34 2.049(4) . ?
Fe2 C33 2.051(4) . ?
Fe2 C35 2.053(4) . ?
Fe2 C38 2.055(4) . ?
Fe2 C31 2.058(4) . ?
Fe2 C39 2.064(4) . ?
P1 C6 1.795(3) . ?
P1 C18 1.802(3) . ?
P1 C12 1.807(3) . ?
P2 C36 1.794(3) . ?
P2 C42 1.807(3) . ?
P2 C48 1.817(3) . ?
O1 C11 1.223(5) . ?
O2 C41 1.218(5) . ?
C1 C5 1.432(5) . ?
C1 C2 1.440(5) . ?
C1 C11 1.473(6) . ?
C2 C3 1.418(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.427(4) . ?
C6 C7 1.433(4) . ?
C7 C8 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C24 1.498(5) . ?
C12 C17 1.388(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(4) . ?
C18 C23 1.396(4) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C35 1.422(6) . ?
C31 C32 1.430(5) . ?
C31 C41 1.477(5) . ?
C32 C33 1.416(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.433(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.432(4) . ?
C36 C37 1.437(4) . ?
C37 C38 1.423(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.418(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C54 1.503(6) . ?
C42 C47 1.384(4) . ?
C42 C43 1.394(5) . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9500 . ?
C46 C45 1.384(5) . ?
C46 C47 1.393(5) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.394(5) . ?
C48 C53 1.398(5) . ?
C49 C50 1.389(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C90 Cl93 1.733(5) . ?
C90 Cl91 1.759(5) . ?
C90 Cl92 1.760(5) . ?
C90 H90 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
P1 Pd1 Cl1 88.17(3) . . ?
P1 Pd1 Cl3 93.48(3) . . ?
Cl1 Pd1 Cl3 178.07(3) . . ?
P1 Pd1 Cl2 177.55(3) . . ?
Cl1 Pd1 Cl2 93.23(3) . . ?
Cl3 Pd1 Cl2 85.08(3) . . ?
P2 Pd2 Cl4 88.57(3) . . ?
P2 Pd2 Cl2 96.93(3) . . ?
Cl4 Pd2 Cl2 171.80(3) . . ?
P2 Pd2 Cl3 177.69(3) . . ?
Cl4 Pd2 Cl3 89.13(3) . . ?
Cl2 Pd2 Cl3 85.34(3) . . ?
C2 Fe1 C1 41.45(15) . . ?
C2 Fe1 C7 122.57(15) . . ?
C1 Fe1 C7 108.93(14) . . ?
C2 Fe1 C3 40.73(17) . . ?
C1 Fe1 C3 68.78(16) . . ?
C7 Fe1 C3 157.46(15) . . ?
C2 Fe1 C9 114.84(15) . . ?
C1 Fe1 C9 151.86(14) . . ?
C7 Fe1 C9 68.02(14) . . ?
C3 Fe1 C9 102.94(16) . . ?
C2 Fe1 C10 151.23(15) . . ?
C1 Fe1 C10 166.76(14) . . ?
C7 Fe1 C10 68.45(14) . . ?
C3 Fe1 C10 118.87(16) . . ?
C9 Fe1 C10 40.49(13) . . ?
C2 Fe1 C6 162.49(15) . . ?
C1 Fe1 C6 128.99(14) . . ?
C7 Fe1 C6 40.93(12) . . ?
C3 Fe1 C6 156.74(15) . . ?
C9 Fe1 C6 68.19(13) . . ?
C10 Fe1 C6 40.65(12) . . ?
C2 Fe1 C8 102.21(15) . . ?
C1 Fe1 C8 118.77(14) . . ?
C7 Fe1 C8 40.34(13) . . ?
C3 Fe1 C8 119.63(15) . . ?
C9 Fe1 C8 40.47(15) . . ?
C10 Fe1 C8 68.26(14) . . ?
C6 Fe1 C8 68.36(13) . . ?
C2 Fe1 C5 68.73(15) . . ?
C1 Fe1 C5 40.78(14) . . ?
C7 Fe1 C5 125.99(14) . . ?
C3 Fe1 C5 67.87(15) . . ?
C9 Fe1 C5 162.35(16) . . ?
C10 Fe1 C5 129.47(14) . . ?
C6 Fe1 C5 114.05(13) . . ?
C8 Fe1 C5 157.15(15) . . ?
C2 Fe1 C4 68.43(16) . . ?
C1 Fe1 C4 68.35(15) . . ?
C7 Fe1 C4 161.43(14) . . ?
C3 Fe1 C4 40.36(15) . . ?
C9 Fe1 C4 123.44(16) . . ?
C10 Fe1 C4 109.72(15) . . ?
C6 Fe1 C4 125.60(14) . . ?
C8 Fe1 C4 157.69(15) . . ?
C5 Fe1 C4 40.05(15) . . ?
C37 Fe2 C36 41.23(13) . . ?
C37 Fe2 C40 68.76(14) . . ?
C36 Fe2 C40 41.05(13) . . ?
C37 Fe2 C32 126.87(15) . . ?
C36 Fe2 C32 110.38(14) . . ?
C40 Fe2 C32 123.84(15) . . ?
C37 Fe2 C34 118.07(16) . . ?
C36 Fe2 C34 154.81(17) . . ?
C40 Fe2 C34 160.85(18) . . ?
C32 Fe2 C34 68.11(18) . . ?
C37 Fe2 C33 106.72(16) . . ?
C36 Fe2 C33 121.22(16) . . ?
C40 Fe2 C33 157.75(17) . . ?
C32 Fe2 C33 40.46(17) . . ?
C34 Fe2 C33 40.9(2) . . ?
C37 Fe2 C35 151.63(16) . . ?
C36 Fe2 C35 165.02(16) . . ?
C40 Fe2 C35 126.23(16) . . ?
C32 Fe2 C35 68.44(17) . . ?
C34 Fe2 C35 39.80(18) . . ?
C33 Fe2 C35 68.29(18) . . ?
C37 Fe2 C38 40.67(14) . . ?
C36 Fe2 C38 68.60(13) . . ?
C40 Fe2 C38 67.81(15) . . ?
C32 Fe2 C38 162.32(16) . . ?
C34 Fe2 C38 104.92(17) . . ?
C33 Fe2 C38 123.81(17) . . ?
C35 Fe2 C38 117.32(16) . . ?
C37 Fe2 C31 165.75(14) . . ?
C36 Fe2 C31 128.94(14) . . ?
C40 Fe2 C31 110.58(15) . . ?
C32 Fe2 C31 40.80(15) . . ?
C34 Fe2 C31 67.47(16) . . ?
C33 Fe2 C31 68.19(16) . . ?
C35 Fe2 C31 40.47(15) . . ?
C38 Fe2 C31 153.29(15) . . ?
C37 Fe2 C39 68.20(15) . . ?
C36 Fe2 C39 68.57(13) . . ?
C40 Fe2 C39 40.38(14) . . ?
C32 Fe2 C39 157.46(16) . . ?
C34 Fe2 C39 122.90(19) . . ?
C33 Fe2 C39 160.02(18) . . ?
C35 Fe2 C39 106.48(16) . . ?
C38 Fe2 C39 39.93(16) . . ?
C31 Fe2 C39 121.18(15) . . ?
C6 P1 C18 106.70(14) . . ?
C6 P1 C12 105.79(14) . . ?
C18 P1 C12 109.37(15) . . ?
C6 P1 Pd1 112.11(10) . . ?
C18 P1 Pd1 111.43(11) . . ?
C12 P1 Pd1 111.19(11) . . ?
C36 P2 C42 105.85(15) . . ?
C36 P2 C48 102.77(15) . . ?
C42 P2 C48 104.87(14) . . ?
C36 P2 Pd2 116.60(11) . . ?
C42 P2 Pd2 109.00(10) . . ?
C48 P2 Pd2 116.64(10) . . ?
Pd2 Cl2 Pd1 87.35(3) . . ?
Pd1 Cl3 Pd2 88.51(3) . . ?
C5 C1 C2 107.1(3) . . ?
C5 C1 C11 125.0(3) . . ?
C2 C1 C11 127.9(3) . . ?
C5 C1 Fe1 70.4(2) . . ?
C2 C1 Fe1 68.6(2) . . ?
C11 C1 Fe1 125.3(3) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Fe1 70.5(2) . . ?
C1 C2 Fe1 69.92(19) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 Fe1 68.8(2) . . ?
C4 C3 Fe1 70.8(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 68.9(2) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 70.3(2) . . ?
C1 C5 Fe1 68.8(2) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.8 . . ?
C10 C6 C7 107.4(3) . . ?
C10 C6 P1 126.8(2) . . ?
C7 C6 P1 124.6(2) . . ?
C10 C6 Fe1 69.61(17) . . ?
C7 C6 Fe1 69.15(17) . . ?
P1 C6 Fe1 136.30(17) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 Fe1 70.28(19) . . ?
C6 C7 Fe1 69.92(18) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 69.38(19) . . ?
C9 C8 Fe1 69.5(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe1 69.9(2) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.6(2) . . ?
C6 C10 Fe1 69.74(18) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.2 . . ?
O1 C11 C1 120.8(3) . . ?
O1 C11 C24 121.1(4) . . ?
C1 C11 C24 118.1(4) . . ?
C17 C12 C13 119.6(3) . . ?
C17 C12 P1 119.2(3) . . ?
C13 C12 P1 121.1(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 119.8(3) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C23 118.5(3) . . ?
C19 C18 P1 120.7(2) . . ?
C23 C18 P1 120.8(2) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C31 C32 107.8(4) . . ?
C35 C31 C41 123.4(4) . . ?
C32 C31 C41 128.6(4) . . ?
C35 C31 Fe2 69.6(2) . . ?
C32 C31 Fe2 69.1(2) . . ?
C41 C31 Fe2 130.3(3) . . ?
C33 C32 C31 108.1(4) . . ?
C33 C32 Fe2 70.0(2) . . ?
C31 C32 Fe2 70.1(2) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe2 C32 H32 125.5 . . ?
C32 C33 C34 107.1(4) . . ?
C32 C33 Fe2 69.5(2) . . ?
C34 C33 Fe2 69.5(3) . . ?
C32 C33 H33 126.4 . . ?
C34 C33 H33 126.4 . . ?
Fe2 C33 H33 126.1 . . ?
C35 C34 C33 109.0(4) . . ?
C35 C34 Fe2 70.2(2) . . ?
C33 C34 Fe2 69.6(2) . . ?
C35 C34 H34 125.5 . . ?
C33 C34 H34 125.5 . . ?
Fe2 C34 H34 126.2 . . ?
C34 C35 C31 108.1(4) . . ?
C34 C35 Fe2 70.0(2) . . ?
C31 C35 Fe2 69.9(2) . . ?
C34 C35 H35 126.0 . . ?
C31 C35 H35 126.0 . . ?
Fe2 C35 H35 125.7 . . ?
C40 C36 C37 107.0(3) . . ?
C40 C36 P2 128.2(2) . . ?
C37 C36 P2 124.5(2) . . ?
C40 C36 Fe2 69.55(18) . . ?
C37 C36 Fe2 69.37(18) . . ?
P2 C36 Fe2 131.01(17) . . ?
C38 C37 C36 107.6(3) . . ?
C38 C37 Fe2 70.2(2) . . ?
C36 C37 Fe2 69.40(18) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
Fe2 C37 H37 125.8 . . ?
C39 C38 C37 108.8(3) . . ?
C39 C38 Fe2 70.4(2) . . ?
C37 C38 Fe2 69.15(19) . . ?
C39 C38 H38 125.6 . . ?
C37 C38 H38 125.6 . . ?
Fe2 C38 H38 126.5 . . ?
C38 C39 C40 108.1(3) . . ?
C38 C39 Fe2 69.7(2) . . ?
C40 C39 Fe2 69.1(2) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 H39 125.9 . . ?
Fe2 C39 H39 126.9 . . ?
C39 C40 C36 108.5(3) . . ?
C39 C40 Fe2 70.6(2) . . ?
C36 C40 Fe2 69.40(18) . . ?
C39 C40 H40 125.8 . . ?
C36 C40 H40 125.8 . . ?
Fe2 C40 H40 125.8 . . ?
O2 C41 C31 120.0(4) . . ?
O2 C41 C54 121.5(4) . . ?
C31 C41 C54 118.5(3) . . ?
C47 C42 C43 119.7(3) . . ?
C47 C42 P2 121.8(2) . . ?
C43 C42 P2 118.5(2) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C42 C47 C46 120.0(3) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C53 119.2(3) . . ?
C49 C48 P2 119.7(2) . . ?
C53 C48 P2 121.0(2) . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 119.9(3) . . ?
C52 C53 H53 120.1 . . ?
C48 C53 H53 120.1 . . ?
C41 C54 H54A 109.5 . . ?
C41 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C41 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl93 C90 Cl91 112.0(3) . . ?
Cl93 C90 Cl92 110.6(2) . . ?
Cl91 C90 Cl92 109.2(3) . . ?
Cl93 C90 H90 108.3 . . ?
Cl91 C90 H90 108.3 . . ?
Cl92 C90 H90 108.3 . . ?

_refine_diff_density_max         2.820
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.103

