# 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 2022

####################################################################### 
# 
# 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_pv259
_database_code_depnum_ccdc_archive 'CCDC 2177221'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Fe O P2'
_chemical_formula_sum            'C35 H40 Fe O P2'
_chemical_formula_weight         594.46

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

_space_group_crystal_system      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                   6.0140(2)
_cell_length_b                   11.4903(5)
_cell_length_c                   22.1721(10)
_cell_angle_alpha                85.552(2)
_cell_angle_beta                 84.9540(10)
_cell_angle_gamma                78.1790(10)
_cell_volume                     1491.06(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            62932
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         27.503
_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             6841
_reflns_number_gt                6135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.8113P] 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         6841
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Fe Fe 0.32187(3) 0.43457(2) 0.75649(2) 0.02011(6) Uani 1 1 d . . . . .
P1 P 0.31285(6) 0.65223(3) 0.59451(2) 0.02386(9) Uani 1 1 d . . . . .
P2 P 0.46774(7) 0.20856(3) 0.86696(2) 0.02285(9) Uani 1 1 d . . . . .
O1 O 0.71901(19) 0.56169(11) 0.64303(5) 0.0373(3) Uani 1 1 d . . . . .
C1 C 0.4153(3) 0.58591(12) 0.71831(7) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.1792(3) 0.61062(12) 0.74029(7) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.053175 0.641289 0.716758 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1694(3) 0.58066(12) 0.80372(7) 0.0279(3) Uani 1 1 d . . . . .
H3 H 0.034458 0.588393 0.830066 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3948(3) 0.53715(13) 0.82130(7) 0.0280(3) Uani 1 1 d . . . . .
H4 H 0.435841 0.511058 0.861248 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5477(3) 0.53944(12) 0.76891(7) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.708666 0.514699 0.767514 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3640(2) 0.26124(12) 0.79271(6) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.5139(3) 0.27230(12) 0.73920(6) 0.0228(3) Uani 1 1 d . . . . .
H7 H 0.675585 0.252870 0.737353 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3799(3) 0.31717(13) 0.68951(7) 0.0253(3) Uani 1 1 d . . . . .
H8 H 0.436581 0.331340 0.648817 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1464(3) 0.33713(13) 0.71131(7) 0.0253(3) Uani 1 1 d . . . . .
H9 H 0.020064 0.367977 0.687925 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1358(2) 0.30256(12) 0.77456(7) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.000277 0.306225 0.800439 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5154(3) 0.59596(13) 0.65523(7) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.1720(3) 0.79746(13) 0.62117(7) 0.0251(3) Uani 1 1 d . . . . .
C13 C -0.0508(3) 0.84129(16) 0.60620(9) 0.0403(4) Uani 1 1 d . . . . .
H13 H -0.127607 0.793331 0.585736 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1607(3) 0.95424(18) 0.62098(11) 0.0543(6) Uani 1 1 d . . . . .
H14 H -0.312145 0.984011 0.610123 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0528(4) 1.02393(16) 0.65127(9) 0.0513(6) Uani 1 1 d . . . . .
H15 H -0.130133 1.101400 0.661432 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1678(4) 0.98178(15) 0.66702(8) 0.0423(5) Uani 1 1 d . . . . .
H16 H 0.241841 1.029977 0.688138 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2810(3) 0.86858(14) 0.65186(7) 0.0303(3) Uani 1 1 d . . . . .
H17 H 0.433042 0.839614 0.662430 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5136(3) 0.69403(13) 0.53384(7) 0.0242(3) Uani 1 1 d . . . . .
C19 C 0.6766(3) 0.60290(13) 0.50814(7) 0.0259(3) Uani 1 1 d . . . . .
H19 H 0.678288 0.522458 0.522091 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8357(3) 0.62849(14) 0.46252(7) 0.0288(3) Uani 1 1 d . . . . .
H20 H 0.946161 0.565833 0.445584 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8335(3) 0.74552(15) 0.44171(7) 0.0326(3) Uani 1 1 d . . . . .
H21 H 0.945929 0.763640 0.411632 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6662(3) 0.83623(14) 0.46499(7) 0.0367(4) Uani 1 1 d . . . . .
H22 H 0.661211 0.916229 0.449732 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5061(3) 0.81070(14) 0.51043(7) 0.0317(3) Uani 1 1 d . . . . .
H23 H 0.390723 0.873163 0.525647 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1960(3) 0.22340(13) 0.91564(6) 0.0257(3) Uani 1 1 d . . . . .
H24 H 0.082048 0.194265 0.893537 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1021(3) 0.35469(14) 0.92858(7) 0.0312(3) Uani 1 1 d . . . . .
H25A H 0.216889 0.385710 0.948613 0.037 Uiso 1 1 calc R U . . .
H25B H 0.074525 0.402029 0.889754 0.037 Uiso 1 1 calc R U . . .
C26 C -0.1201(3) 0.36973(15) 0.96924(8) 0.0369(4) Uani 1 1 d . . . . .
H26A H -0.171212 0.454503 0.978258 0.044 Uiso 1 1 calc R U . . .
H26B H -0.239757 0.346375 0.947569 0.044 Uiso 1 1 calc R U . . .
C27 C -0.0881(4) 0.29355(17) 1.02847(8) 0.0431(4) Uani 1 1 d . . . . .
H27A H -0.236112 0.300463 1.052674 0.052 Uiso 1 1 calc R U . . .
H27B H 0.018477 0.322784 1.052357 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0059(3) 0.16303(16) 1.01583(8) 0.0382(4) Uani 1 1 d . . . . .
H28A H 0.031513 0.115720 1.054746 0.046 Uiso 1 1 calc R U . . .
H28B H -0.107405 0.131948 0.995248 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2294(3) 0.14837(15) 0.97613(7) 0.0323(3) Uani 1 1 d . . . . .
H29A H 0.283746 0.063377 0.967912 0.039 Uiso 1 1 calc R U . . .
H29B H 0.346486 0.173993 0.997833 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5484(2) 0.04447(12) 0.85851(6) 0.0218(3) Uani 1 1 d . . . . .
H30 H 0.600941 0.007672 0.898474 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3611(2) -0.01816(13) 0.84340(7) 0.0259(3) Uani 1 1 d . . . . .
H31A H 0.301752 0.016314 0.804275 0.031 Uiso 1 1 calc R U . . .
H31B H 0.233876 -0.004966 0.875196 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4523(3) -0.15242(14) 0.83916(9) 0.0332(4) Uani 1 1 d . . . . .
H32A H 0.498430 -0.188202 0.879353 0.040 Uiso 1 1 calc R U . . .
H32B H 0.330124 -0.190423 0.827495 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6554(3) -0.17617(14) 0.79270(8) 0.0304(3) Uani 1 1 d . . . . .
H33A H 0.714026 -0.263105 0.791833 0.036 Uiso 1 1 calc R U . . .
H33B H 0.606149 -0.146253 0.751934 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8443(2) -0.11582(13) 0.80768(7) 0.0261(3) Uani 1 1 d . . . . .
H34A H 0.970909 -0.129227 0.775699 0.031 Uiso 1 1 calc R U . . .
H34B H 0.903906 -0.150958 0.846678 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7545(3) 0.01784(13) 0.81221(7) 0.0265(3) Uani 1 1 d . . . . .
H35A H 0.710483 0.053876 0.771888 0.032 Uiso 1 1 calc R U . . .
H35B H 0.877524 0.054990 0.824112 0.032 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 C7 2.0267(14) . ?
Fe C1 2.0359(14) . ?
Fe C5 2.0395(15) . ?
Fe C8 2.0430(15) . ?
Fe C2 2.0463(14) . ?
Fe C9 2.0528(15) . ?
Fe C3 2.0563(14) . ?
Fe C4 2.0571(15) . ?
Fe C10 2.0582(14) . ?
Fe C6 2.0631(13) . ?
P1 C12 1.8269(15) . ?
P1 C18 1.8303(15) . ?
P1 C11 1.8830(16) . ?
P2 C6 1.8270(14) . ?
P2 C24 1.8626(16) . ?
P2 C30 1.8680(14) . ?
O1 C11 1.2198(18) . ?
C1 C5 1.438(2) . ?
C1 C2 1.438(2) . ?
C1 C11 1.479(2) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.439(2) . ?
C6 C7 1.4394(19) . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.391(2) . ?
C12 C17 1.395(2) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.538(2) . ?
C24 C29 1.543(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.532(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(2) . ?
C30 C35 1.534(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.535(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe C1 120.70(6) . . ?
C7 Fe C5 105.59(6) . . ?
C1 Fe C5 41.32(6) . . ?
C7 Fe C8 40.96(6) . . ?
C1 Fe C8 105.83(6) . . ?
C5 Fe C8 121.65(6) . . ?
C7 Fe C2 157.60(6) . . ?
C1 Fe C2 41.26(6) . . ?
C5 Fe C2 69.37(6) . . ?
C8 Fe C2 121.87(6) . . ?
C7 Fe C9 68.82(6) . . ?
C1 Fe C9 122.24(6) . . ?
C5 Fe C9 158.39(6) . . ?
C8 Fe C9 40.64(6) . . ?
C2 Fe C9 107.42(6) . . ?
C7 Fe C3 159.62(6) . . ?
C1 Fe C3 68.50(6) . . ?
C5 Fe C3 68.42(6) . . ?
C8 Fe C3 158.81(6) . . ?
C2 Fe C3 40.52(6) . . ?
C9 Fe C3 123.84(6) . . ?
C7 Fe C4 122.53(6) . . ?
C1 Fe C4 68.63(6) . . ?
C5 Fe C4 40.52(6) . . ?
C8 Fe C4 158.39(7) . . ?
C2 Fe C4 68.59(6) . . ?
C9 Fe C4 159.89(6) . . ?
C3 Fe C4 40.48(6) . . ?
C7 Fe C10 68.69(6) . . ?
C1 Fe C10 159.40(6) . . ?
C5 Fe C10 158.65(6) . . ?
C8 Fe C10 68.33(6) . . ?
C2 Fe C10 123.73(6) . . ?
C9 Fe C10 40.63(6) . . ?
C3 Fe C10 109.41(6) . . ?
C4 Fe C10 124.00(6) . . ?
C7 Fe C6 41.20(5) . . ?
C1 Fe C6 157.48(6) . . ?
C5 Fe C6 121.39(6) . . ?
C8 Fe C6 69.05(6) . . ?
C2 Fe C6 159.97(6) . . ?
C9 Fe C6 68.99(6) . . ?
C3 Fe C6 123.99(6) . . ?
C4 Fe C6 107.63(6) . . ?
C10 Fe C6 40.88(6) . . ?
C12 P1 C18 101.67(7) . . ?
C12 P1 C11 101.38(7) . . ?
C18 P1 C11 99.59(7) . . ?
C6 P2 C24 101.39(7) . . ?
C6 P2 C30 101.19(6) . . ?
C24 P2 C30 102.54(7) . . ?
C5 C1 C2 107.87(13) . . ?
C5 C1 C11 123.35(13) . . ?
C2 C1 C11 128.64(14) . . ?
C5 C1 Fe 69.47(8) . . ?
C2 C1 Fe 69.76(8) . . ?
C11 C1 Fe 123.02(10) . . ?
C3 C2 C1 107.32(14) . . ?
C3 C2 Fe 70.12(8) . . ?
C1 C2 Fe 68.98(8) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 108.79(14) . . ?
C2 C3 Fe 69.36(8) . . ?
C4 C3 Fe 69.79(8) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 126.8 . . ?
C5 C4 C3 108.27(14) . . ?
C5 C4 Fe 69.07(9) . . ?
C3 C4 Fe 69.73(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.75(14) . . ?
C4 C5 Fe 70.41(9) . . ?
C1 C5 Fe 69.20(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 125.8 . . ?
C10 C6 C7 106.38(12) . . ?
C10 C6 P2 130.76(11) . . ?
C7 C6 P2 122.83(11) . . ?
C10 C6 Fe 69.38(8) . . ?
C7 C6 Fe 68.04(7) . . ?
P2 C6 Fe 125.50(7) . . ?
C8 C7 C6 108.75(13) . . ?
C8 C7 Fe 70.13(8) . . ?
C6 C7 Fe 70.76(8) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 125.1 . . ?
C9 C8 C7 108.20(13) . . ?
C9 C8 Fe 70.05(8) . . ?
C7 C8 Fe 68.91(8) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 107.85(13) . . ?
C8 C9 Fe 69.31(9) . . ?
C10 C9 Fe 69.89(8) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 108.82(13) . . ?
C9 C10 Fe 69.48(8) . . ?
C6 C10 Fe 69.74(8) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe C10 H10 126.8 . . ?
O1 C11 C1 120.88(14) . . ?
O1 C11 P1 121.79(12) . . ?
C1 C11 P1 117.16(11) . . ?
C13 C12 C17 119.10(15) . . ?
C13 C12 P1 117.39(13) . . ?
C17 C12 P1 123.37(12) . . ?
C14 C13 C12 120.20(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.51(19) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.24(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.79(19) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 120.16(17) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 118.63(14) . . ?
C23 C18 P1 123.46(12) . . ?
C19 C18 P1 117.86(11) . . ?
C20 C19 C18 120.83(14) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.91(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.74(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.37(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.37(15) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 C29 109.47(12) . . ?
C25 C24 P2 110.43(10) . . ?
C29 C24 P2 111.20(11) . . ?
C25 C24 H24 108.6 . . ?
C29 C24 H24 108.6 . . ?
P2 C24 H24 108.6 . . ?
C26 C25 C24 111.71(13) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 111.05(15) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 110.59(14) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 111.52(14) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 110.49(14) . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C35 110.31(12) . . ?
C31 C30 P2 117.11(10) . . ?
C35 C30 P2 109.39(10) . . ?
C31 C30 H30 106.5 . . ?
C35 C30 H30 106.5 . . ?
P2 C30 H30 106.5 . . ?
C30 C31 C32 110.93(12) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.99(13) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 111.24(13) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.29(12) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C30 112.13(12) . . ?
C34 C35 H35A 109.2 . . ?
C30 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C30 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_pv265
_database_code_depnum_ccdc_archive 'CCDC 2177222'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Fe O P2 Se2'
_chemical_formula_sum            'C35 H40 Fe O P2 Se2'
_chemical_formula_weight         752.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.3484(8)
_cell_length_b                   13.2912(10)
_cell_length_c                   11.8953(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.676(3)
_cell_angle_gamma                90
_cell_volume                     1602.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             764

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.870
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            41498
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         27.523
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7372
_reflns_number_gt                7080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.4389P] 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 3210 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7372
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Se1 Se 0.98974(3) 0.58423(2) 0.41155(2) 0.02229(7) Uani 1 1 d . . . . .
Se2 Se 0.57381(3) 0.06496(2) 0.12939(2) 0.01631(6) Uani 1 1 d . . . . .
Fe Fe 0.71546(3) 0.34803(3) 0.28132(3) 0.00979(8) Uani 1 1 d . . . . .
P1 P 0.83430(6) 0.60475(5) 0.49827(6) 0.01387(14) Uani 1 1 d . . . . .
P2 P 0.56710(6) 0.20439(5) 0.04094(5) 0.00978(13) Uani 1 1 d . . . . .
O1 O 0.5811(2) 0.58384(17) 0.3911(2) 0.0361(6) Uani 1 1 d . . . . .
C1 C 0.6835(3) 0.4248(2) 0.4218(2) 0.0141(5) Uani 1 1 d . . . . .
C2 C 0.5684(3) 0.3674(2) 0.3714(2) 0.0174(6) Uani 1 1 d . . . . .
H2 H 0.483160 0.393863 0.341341 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6043(3) 0.2652(2) 0.3746(2) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.547227 0.210510 0.347859 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7411(3) 0.2579(2) 0.4248(2) 0.0206(6) Uani 1 1 d . . . . .
H4 H 0.790817 0.197325 0.436920 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7910(3) 0.3561(2) 0.4538(2) 0.0154(5) Uani 1 1 d . . . . .
H5 H 0.879373 0.373079 0.488133 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6795(2) 0.29661(19) 0.1159(2) 0.0112(5) Uani 1 1 d . . . . .
C7 C 0.8128(2) 0.2751(2) 0.1728(2) 0.0135(5) Uani 1 1 d . . . . .
H7 H 0.851701 0.210253 0.184930 0.016 Uiso 1 1 calc R U . . .
C8 C 0.8764(3) 0.3686(2) 0.2077(2) 0.0152(5) Uani 1 1 d . . . . .
H8 H 0.965318 0.376719 0.246890 0.018 Uiso 1 1 calc R U . . .
C9 C 0.7844(3) 0.4469(2) 0.1741(2) 0.0151(5) Uani 1 1 d . . . . .
H9 H 0.801076 0.516612 0.187485 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6621(3) 0.40411(19) 0.1165(2) 0.0126(5) Uani 1 1 d . . . . .
H10 H 0.583828 0.439938 0.084593 0.015 Uiso 1 1 calc R U . . .
C11 C 0.6798(3) 0.5351(2) 0.4280(2) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.7811(3) 0.7346(2) 0.4993(2) 0.0171(6) Uani 1 1 d . . . . .
C13 C 0.7911(3) 0.7889(2) 0.6006(2) 0.0175(6) Uani 1 1 d . . . . .
H13 H 0.821087 0.756925 0.672588 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7570(3) 0.8896(2) 0.5959(3) 0.0222(6) Uani 1 1 d . . . . .
H14 H 0.765526 0.926744 0.665271 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7107(3) 0.9371(2) 0.4924(3) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.685496 1.005929 0.490337 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7017(4) 0.8832(3) 0.3918(3) 0.0383(9) Uani 1 1 d . . . . .
H16 H 0.670973 0.915257 0.319986 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7375(4) 0.7825(3) 0.3953(3) 0.0354(8) Uani 1 1 d . . . . .
H17 H 0.731952 0.746161 0.325765 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8661(2) 0.5617(2) 0.6456(2) 0.0150(5) Uani 1 1 d . . . . .
C19 C 0.9938(3) 0.5380(2) 0.7013(3) 0.0189(6) Uani 1 1 d . . . . .
H19 H 1.064137 0.541699 0.661036 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0189(3) 0.5087(2) 0.8163(3) 0.0226(6) Uani 1 1 d . . . . .
H20 H 1.106383 0.493286 0.854551 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9164(3) 0.5022(2) 0.8743(3) 0.0247(7) Uani 1 1 d . . . . .
H21 H 0.933823 0.482773 0.952785 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7877(3) 0.5240(2) 0.8186(3) 0.0210(6) Uani 1 1 d . . . . .
H22 H 0.717395 0.518483 0.858698 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7625(3) 0.5539(2) 0.7045(2) 0.0174(5) Uani 1 1 d . . . . .
H23 H 0.674798 0.569007 0.666402 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4033(2) 0.26317(19) 0.0075(2) 0.0114(5) Uani 1 1 d . . . . .
H24 H 0.411783 0.327297 -0.034432 0.014 Uiso 1 1 calc R U . . .
C25 C 0.3480(3) 0.2897(2) 0.1142(2) 0.0146(5) Uani 1 1 d . . . . .
H25A H 0.340555 0.227935 0.158897 0.018 Uiso 1 1 calc R U . . .
H25B H 0.408932 0.336536 0.163591 0.018 Uiso 1 1 calc R U . . .
C26 C 0.2118(3) 0.3389(2) 0.0781(2) 0.0166(5) Uani 1 1 d . . . . .
H26A H 0.176135 0.353971 0.147491 0.020 Uiso 1 1 calc R U . . .
H26B H 0.221062 0.403388 0.038781 0.020 Uiso 1 1 calc R U . . .
C27 C 0.1151(3) 0.2715(2) -0.0016(3) 0.0178(6) Uani 1 1 d . . . . .
H27A H 0.029813 0.306902 -0.025512 0.021 Uiso 1 1 calc R U . . .
H27B H 0.099354 0.209499 0.039696 0.021 Uiso 1 1 calc R U . . .
C28 C 0.1699(3) 0.2439(2) -0.1076(2) 0.0196(6) Uani 1 1 d . . . . .
H28A H 0.108567 0.196844 -0.156178 0.024 Uiso 1 1 calc R U . . .
H28B H 0.176670 0.305324 -0.153132 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3058(3) 0.1950(2) -0.0738(2) 0.0151(5) Uani 1 1 d . . . . .
H29A H 0.340751 0.181205 -0.143776 0.018 Uiso 1 1 calc R U . . .
H29B H 0.297342 0.129956 -0.035307 0.018 Uiso 1 1 calc R U . . .
C30 C 0.6168(3) 0.19048(19) -0.0988(2) 0.0123(5) Uani 1 1 d . . . . .
H30 H 0.554578 0.141531 -0.145310 0.015 Uiso 1 1 calc R U . . .
C31 C 0.6066(3) 0.2894(2) -0.1666(2) 0.0166(5) Uani 1 1 d . . . . .
H31A H 0.514482 0.314097 -0.180230 0.020 Uiso 1 1 calc R U . . .
H31B H 0.663676 0.340728 -0.120871 0.020 Uiso 1 1 calc R U . . .
C32 C 0.6484(3) 0.2750(2) -0.2816(2) 0.0187(6) Uani 1 1 d . . . . .
H32A H 0.585102 0.229630 -0.330812 0.022 Uiso 1 1 calc R U . . .
H32B H 0.646476 0.340700 -0.321093 0.022 Uiso 1 1 calc R U . . .
C33 C 0.7867(3) 0.2305(2) -0.2650(3) 0.0238(7) Uani 1 1 d . . . . .
H33A H 0.809936 0.219301 -0.340783 0.029 Uiso 1 1 calc R U . . .
H33B H 0.851283 0.278393 -0.221436 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7937(3) 0.1312(2) -0.2002(3) 0.0245(7) Uani 1 1 d . . . . .
H34A H 0.884347 0.103765 -0.188999 0.029 Uiso 1 1 calc R U . . .
H34B H 0.732978 0.082006 -0.246101 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7557(3) 0.1458(2) -0.0831(2) 0.0179(6) Uani 1 1 d . . . . .
H35A H 0.758603 0.080236 -0.043185 0.021 Uiso 1 1 calc R U . . .
H35B H 0.819865 0.191424 -0.035190 0.021 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
Se1 P1 2.0970(7) . ?
Se2 P2 2.1252(7) . ?
Fe C7 2.037(3) . ?
Fe C1 2.041(3) . ?
Fe C6 2.044(3) . ?
Fe C5 2.045(3) . ?
Fe C2 2.047(3) . ?
Fe C8 2.050(3) . ?
Fe C9 2.057(3) . ?
Fe C4 2.058(3) . ?
Fe C10 2.065(3) . ?
Fe C3 2.069(3) . ?
P1 C18 1.809(3) . ?
P1 C12 1.812(3) . ?
P1 C11 1.889(3) . ?
P2 C6 1.797(3) . ?
P2 C24 1.835(3) . ?
P2 C30 1.845(3) . ?
O1 C11 1.214(3) . ?
C1 C5 1.429(4) . ?
C1 C2 1.439(4) . ?
C1 C11 1.470(4) . ?
C2 C3 1.407(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.437(3) . ?
C6 C10 1.440(3) . ?
C7 C8 1.428(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.383(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.535(4) . ?
C24 C29 1.543(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.535(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.532(4) . ?
C30 C31 1.535(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.534(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe C1 160.01(10) . . ?
C7 Fe C6 41.23(10) . . ?
C1 Fe C6 157.94(10) . . ?
C7 Fe C5 121.56(11) . . ?
C1 Fe C5 40.94(11) . . ?
C6 Fe C5 160.25(11) . . ?
C7 Fe C2 155.12(11) . . ?
C1 Fe C2 41.22(10) . . ?
C6 Fe C2 122.40(10) . . ?
C5 Fe C2 69.01(11) . . ?
C7 Fe C8 40.89(10) . . ?
C1 Fe C8 124.27(11) . . ?
C6 Fe C8 68.85(10) . . ?
C5 Fe C8 104.05(11) . . ?
C2 Fe C8 163.90(11) . . ?
C7 Fe C9 68.46(11) . . ?
C1 Fe C9 108.81(11) . . ?
C6 Fe C9 68.61(10) . . ?
C5 Fe C9 118.58(11) . . ?
C2 Fe C9 129.21(11) . . ?
C8 Fe C9 40.23(11) . . ?
C7 Fe C4 104.55(12) . . ?
C1 Fe C4 68.10(11) . . ?
C6 Fe C4 124.83(11) . . ?
C5 Fe C4 40.52(11) . . ?
C2 Fe C4 67.90(12) . . ?
C8 Fe C4 116.87(12) . . ?
C9 Fe C4 152.06(12) . . ?
C7 Fe C10 69.00(10) . . ?
C1 Fe C10 122.70(11) . . ?
C6 Fe C10 41.03(10) . . ?
C5 Fe C10 155.19(11) . . ?
C2 Fe C10 111.55(11) . . ?
C8 Fe C10 68.34(11) . . ?
C9 Fe C10 40.58(10) . . ?
C4 Fe C10 164.18(11) . . ?
C7 Fe C3 119.11(11) . . ?
C1 Fe C3 68.11(11) . . ?
C6 Fe C3 108.98(11) . . ?
C5 Fe C3 68.36(11) . . ?
C2 Fe C3 39.96(11) . . ?
C8 Fe C3 152.53(12) . . ?
C9 Fe C3 166.53(12) . . ?
C4 Fe C3 40.36(12) . . ?
C10 Fe C3 129.06(11) . . ?
C18 P1 C12 106.89(13) . . ?
C18 P1 C11 104.19(12) . . ?
C12 P1 C11 103.80(12) . . ?
C18 P1 Se1 115.35(9) . . ?
C12 P1 Se1 113.04(10) . . ?
C11 P1 Se1 112.54(9) . . ?
C6 P2 C24 107.08(12) . . ?
C6 P2 C30 104.18(12) . . ?
C24 P2 C30 105.10(12) . . ?
C6 P2 Se2 113.32(9) . . ?
C24 P2 Se2 114.51(9) . . ?
C30 P2 Se2 111.80(9) . . ?
C5 C1 C2 107.9(2) . . ?
C5 C1 C11 130.6(2) . . ?
C2 C1 C11 121.5(2) . . ?
C5 C1 Fe 69.71(15) . . ?
C2 C1 Fe 69.64(15) . . ?
C11 C1 Fe 123.4(2) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 Fe 70.87(16) . . ?
C1 C2 Fe 69.15(15) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 125.5 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Fe 69.17(16) . . ?
C4 C3 Fe 69.40(16) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 127.1 . . ?
C5 C4 C3 108.7(3) . . ?
C5 C4 Fe 69.25(15) . . ?
C3 C4 Fe 70.23(16) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 107.3(2) . . ?
C4 C5 Fe 70.23(15) . . ?
C1 C5 Fe 69.35(14) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 125.6 . . ?
C7 C6 C10 107.7(2) . . ?
C7 C6 P2 124.13(19) . . ?
C10 C6 P2 127.6(2) . . ?
C7 C6 Fe 69.09(15) . . ?
C10 C6 Fe 70.26(15) . . ?
P2 C6 Fe 132.78(14) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe 70.07(15) . . ?
C6 C7 Fe 69.68(15) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.7 . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 Fe 70.14(15) . . ?
C7 C8 Fe 69.03(15) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.8(2) . . ?
C8 C9 Fe 69.63(15) . . ?
C10 C9 Fe 70.01(15) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.3(2) . . ?
C9 C10 Fe 69.41(15) . . ?
C6 C10 Fe 68.71(15) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 127.1 . . ?
O1 C11 C1 122.8(3) . . ?
O1 C11 P1 118.3(2) . . ?
C1 C11 P1 118.9(2) . . ?
C17 C12 C13 119.3(3) . . ?
C17 C12 P1 118.5(2) . . ?
C13 C12 P1 122.1(2) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 119.7(3) . . ?
C19 C18 P1 120.2(2) . . ?
C23 C18 P1 120.11(19) . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C29 110.3(2) . . ?
C25 C24 P2 113.62(17) . . ?
C29 C24 P2 110.15(18) . . ?
C25 C24 H24 107.5 . . ?
C29 C24 H24 107.5 . . ?
P2 C24 H24 107.5 . . ?
C26 C25 C24 110.0(2) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 111.9(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 110.4(2) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 111.1(2) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 111.5(2) . . ?
C28 C29 H29A 109.3 . . ?
C24 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C24 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C35 C30 C31 111.0(2) . . ?
C35 C30 P2 110.80(18) . . ?
C31 C30 P2 112.66(18) . . ?
C35 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
P2 C30 H30 107.4 . . ?
C32 C31 C30 111.2(2) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.2(2) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 110.4(2) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 110.8(2) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C30 C35 C34 110.2(2) . . ?
C30 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_pv517
_database_code_depnum_ccdc_archive 'CCDC 2177228'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H33 Fe N O3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C41 H34 Cl3 Fe N O3 P2 Pd'
_chemical_formula_weight         919.23

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.1762(3)
_cell_length_b                   12.2017(4)
_cell_length_c                   20.0739(6)
_cell_angle_alpha                81.2620(10)
_cell_angle_beta                 80.9280(10)
_cell_angle_gamma                74.0630(10)
_cell_volume                     1889.10(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30799
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8654
_reflns_number_gt                8088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+1.6180P] 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         8654
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.21025(2) 0.74672(2) 0.78178(2) 0.01227(3) Uani 1 1 d . . . . .
Fe Fe 0.70085(3) 0.48887(2) 0.83277(2) 0.01217(5) Uani 1 1 d . . . . .
P1 P 0.31205(5) 0.77011(3) 0.87906(2) 0.01318(8) Uani 1 1 d . . . . .
P2 P 0.37745(5) 0.58881(3) 0.73088(2) 0.01198(8) Uani 1 1 d . . . . .
O1 O 0.45064(17) 0.62764(11) 0.98445(6) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.6555(2) 0.62107(13) 0.88823(8) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.7862(2) 0.52596(14) 0.91451(8) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.780955 0.486355 0.959045 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9239(2) 0.50230(14) 0.86185(9) 0.0198(3) Uani 1 1 d . . . . .
H3 H 1.027321 0.443674 0.865076 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8813(2) 0.58113(14) 0.80319(9) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.951489 0.583916 0.760797 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7161(2) 0.65474(13) 0.81896(8) 0.0160(3) Uani 1 1 d . . . . .
H5 H 0.656437 0.715309 0.789138 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5214(2) 0.47582(13) 0.77760(7) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.4839(2) 0.43386(13) 0.84781(8) 0.0149(3) Uani 1 1 d . . . . .
H7 H 0.383097 0.463091 0.877122 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6245(2) 0.34088(13) 0.86558(8) 0.0173(3) Uani 1 1 d . . . . .
H8 H 0.633800 0.297199 0.908857 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7488(2) 0.32465(13) 0.80729(8) 0.0179(3) Uani 1 1 d . . . . .
H9 H 0.855637 0.268524 0.805060 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6857(2) 0.40677(13) 0.75301(8) 0.0156(3) Uani 1 1 d . . . . .
H10 H 0.742586 0.414552 0.708151 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4844(2) 0.66068(13) 0.92501(8) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.1403(2) 0.78968(13) 0.94999(8) 0.0155(3) Uani 1 1 d . . . . .
C13 C 0.0151(2) 0.73089(15) 0.95203(9) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.018784 0.687175 0.916244 0.027 Uiso 1 1 calc R U . . .
C14 C -0.1152(2) 0.73581(17) 1.00615(9) 0.0269(4) Uani 1 1 d . . . . .
H14 H -0.199104 0.694688 1.007521 0.032 Uiso 1 1 calc R U . . .
C15 C -0.1223(2) 0.80084(16) 1.05809(9) 0.0257(4) Uani 1 1 d . . . . .
H15 H -0.211420 0.804473 1.094959 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0002(2) 0.86028(15) 1.05612(9) 0.0250(4) Uani 1 1 d . . . . .
H16 H -0.005060 0.905087 1.091557 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1312(2) 0.85461(14) 1.00231(8) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.215226 0.895507 1.001321 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4141(2) 0.88874(13) 0.86968(8) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.5082(2) 0.90237(15) 0.91869(9) 0.0237(4) Uani 1 1 d . . . . .
H19 H 0.512194 0.853325 0.960292 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5961(3) 0.98734(17) 0.90690(11) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.659580 0.996229 0.940588 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5919(3) 1.05908(16) 0.84654(12) 0.0358(5) Uani 1 1 d . . . . .
H21 H 0.652410 1.117003 0.838798 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4996(3) 1.04635(16) 0.79749(11) 0.0334(5) Uani 1 1 d . . . . .
H22 H 0.496143 1.095806 0.756051 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4118(2) 0.96129(14) 0.80871(9) 0.0238(4) Uani 1 1 d . . . . .
H23 H 0.349543 0.952396 0.774586 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2618(2) 0.50447(13) 0.69710(8) 0.0144(3) Uani 1 1 d . . . . .
C25 C 0.1693(2) 0.55373(14) 0.64226(8) 0.0175(3) Uani 1 1 d . . . . .
H25 H 0.170928 0.628880 0.621603 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0748(2) 0.49256(15) 0.61799(9) 0.0223(4) Uani 1 1 d . . . . .
H26 H 0.013128 0.525684 0.580392 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0704(2) 0.38317(15) 0.64861(9) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.005994 0.341649 0.631782 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1595(2) 0.33446(15) 0.70354(9) 0.0220(3) Uani 1 1 d . . . . .
H28 H 0.154850 0.260150 0.724855 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2559(2) 0.39482(13) 0.72745(8) 0.0171(3) Uani 1 1 d . . . . .
H29 H 0.318281 0.360928 0.764767 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5118(2) 0.63330(13) 0.65548(8) 0.0156(3) Uani 1 1 d . . . . .
C31 C 0.5521(2) 0.73792(15) 0.65102(9) 0.0226(4) Uani 1 1 d . . . . .
H31 H 0.512585 0.783677 0.687482 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6499(3) 0.77620(17) 0.59352(10) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.679518 0.846796 0.591337 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7038(2) 0.71113(17) 0.53957(10) 0.0307(4) Uani 1 1 d . . . . .
H33 H 0.768588 0.737909 0.499977 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6636(2) 0.60729(16) 0.54310(9) 0.0259(4) Uani 1 1 d . . . . .
H34 H 0.700749 0.562999 0.505909 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5691(2) 0.56755(15) 0.60093(8) 0.0196(3) Uani 1 1 d . . . . .
H35 H 0.543323 0.495601 0.603453 0.024 Uiso 1 1 calc R U . . .
O41 O 0.02958(17) 1.07827(10) 0.76672(7) 0.0277(3) Uani 1 1 d . . . . .
O42 O 0.15965(18) 0.84294(10) 0.59921(6) 0.0251(3) Uani 1 1 d . . . . .
N41 N 0.12514(19) 0.97455(11) 0.67477(7) 0.0203(3) Uani 1 1 d . . . . .
C41 C 0.0207(2) 0.81614(13) 0.71540(8) 0.0170(3) Uani 1 1 d . . . . .
H41 H -0.041090 0.764893 0.707503 0.020 Uiso 1 1 d R U . . .
C42 C -0.0136(2) 0.88733(14) 0.76836(8) 0.0189(3) Uani 1 1 d . . . . .
H42 H -0.102410 0.888855 0.806626 0.023 Uiso 1 1 d R U . . .
C43 C 0.0443(2) 0.99147(14) 0.74071(9) 0.0201(3) Uani 1 1 d . . . . .
C44 C 0.1089(2) 0.87338(13) 0.65544(8) 0.0185(3) Uani 1 1 d . . . . .
C45 C 0.2109(3) 1.05306(16) 0.63078(10) 0.0300(4) Uani 1 1 d . . . . .
H45A H 0.253207 1.023632 0.586782 0.045 Uiso 1 1 calc R U . . .
H45B H 0.307527 1.060002 0.651738 0.045 Uiso 1 1 calc R U . . .
H45C H 0.129964 1.128564 0.624111 0.045 Uiso 1 1 calc R U . . .
C1S C 0.3022(2) 0.80299(14) 0.45633(9) 0.0208(3) Uani 1 1 d . . . . .
H1S H 0.349059 0.798766 0.500014 0.025 Uiso 1 1 calc R U . . .
Cl1S Cl 0.16576(7) 0.71050(4) 0.46782(2) 0.03211(10) Uani 1 1 d . . . . .
Cl2S Cl 0.47459(6) 0.75791(4) 0.39333(2) 0.03417(11) Uani 1 1 d . . . . .
Cl3S Cl 0.18825(7) 0.94499(4) 0.43429(3) 0.03693(11) 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 C41 2.1172(16) . ?
Pd C42 2.1579(16) . ?
Pd P2 2.3100(4) . ?
Pd P1 2.3238(4) . ?
Fe C1 2.0164(15) . ?
Fe C6 2.0243(15) . ?
Fe C7 2.0274(16) . ?
Fe C2 2.0357(16) . ?
Fe C5 2.0362(15) . ?
Fe C10 2.0495(15) . ?
Fe C8 2.0523(16) . ?
Fe C3 2.0545(17) . ?
Fe C4 2.0566(16) . ?
Fe C9 2.0609(15) . ?
P1 C12 1.8290(16) . ?
P1 C18 1.8324(16) . ?
P1 C11 1.9033(16) . ?
P2 C6 1.7973(16) . ?
P2 C30 1.8293(16) . ?
P2 C24 1.8334(16) . ?
O1 C11 1.214(2) . ?
C1 C5 1.438(2) . ?
C1 C2 1.441(2) . ?
C1 C11 1.465(2) . ?
C2 C3 1.417(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 C10 1.433(2) . ?
C6 C7 1.440(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.390(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 C23 1.397(2) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.394(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(2) . ?
C30 C35 1.400(2) . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O41 C43 1.219(2) . ?
O42 C44 1.216(2) . ?
N41 C44 1.394(2) . ?
N41 C43 1.401(2) . ?
N41 C45 1.451(2) . ?
C41 C42 1.420(2) . ?
C41 C44 1.485(2) . ?
C41 H41 0.9488 . ?
C42 C43 1.477(2) . ?
C42 H42 0.9689 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S Cl3S 1.7539(17) . ?
C1S Cl1S 1.7613(18) . ?
C1S Cl2S 1.7641(17) . ?
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
C41 Pd C42 38.78(6) . . ?
C41 Pd P2 102.16(4) . . ?
C42 Pd P2 140.95(4) . . ?
C41 Pd P1 145.14(4) . . ?
C42 Pd P1 106.36(4) . . ?
P2 Pd P1 112.674(15) . . ?
C1 Fe C6 120.47(6) . . ?
C1 Fe C7 106.70(6) . . ?
C6 Fe C7 41.63(6) . . ?
C1 Fe C2 41.67(6) . . ?
C6 Fe C2 155.26(7) . . ?
C7 Fe C2 118.46(7) . . ?
C1 Fe C5 41.58(6) . . ?
C6 Fe C5 108.54(6) . . ?
C7 Fe C5 126.71(6) . . ?
C2 Fe C5 69.69(6) . . ?
C1 Fe C10 156.68(6) . . ?
C6 Fe C10 41.18(6) . . ?
C7 Fe C10 69.15(6) . . ?
C2 Fe C10 160.90(6) . . ?
C5 Fe C10 121.47(6) . . ?
C1 Fe C8 124.31(6) . . ?
C6 Fe C8 69.23(6) . . ?
C7 Fe C8 40.83(6) . . ?
C2 Fe C8 105.12(7) . . ?
C5 Fe C8 163.42(6) . . ?
C10 Fe C8 68.40(6) . . ?
C1 Fe C3 68.99(7) . . ?
C6 Fe C3 163.52(7) . . ?
C7 Fe C3 153.02(7) . . ?
C2 Fe C3 40.53(7) . . ?
C5 Fe C3 68.68(7) . . ?
C10 Fe C3 125.29(7) . . ?
C8 Fe C3 118.22(7) . . ?
C1 Fe C4 69.02(7) . . ?
C6 Fe C4 126.89(7) . . ?
C7 Fe C4 164.78(6) . . ?
C2 Fe C4 68.72(7) . . ?
C5 Fe C4 40.59(6) . . ?
C10 Fe C4 108.65(7) . . ?
C8 Fe C4 153.65(7) . . ?
C3 Fe C4 40.60(7) . . ?
C1 Fe C9 161.25(6) . . ?
C6 Fe C9 68.93(6) . . ?
C7 Fe C9 68.65(6) . . ?
C2 Fe C9 123.20(6) . . ?
C5 Fe C9 155.41(7) . . ?
C10 Fe C9 40.45(6) . . ?
C8 Fe C9 40.49(6) . . ?
C3 Fe C9 106.45(7) . . ?
C4 Fe C9 120.12(7) . . ?
C12 P1 C18 108.47(7) . . ?
C12 P1 C11 98.60(7) . . ?
C18 P1 C11 95.85(7) . . ?
C12 P1 Pd 110.83(5) . . ?
C18 P1 Pd 114.85(6) . . ?
C11 P1 Pd 125.96(5) . . ?
C6 P2 C30 104.79(7) . . ?
C6 P2 C24 100.05(7) . . ?
C30 P2 C24 102.63(7) . . ?
C6 P2 Pd 120.69(5) . . ?
C30 P2 Pd 110.51(5) . . ?
C24 P2 Pd 116.07(5) . . ?
C5 C1 C2 107.77(14) . . ?
C5 C1 C11 128.27(14) . . ?
C2 C1 C11 123.38(14) . . ?
C5 C1 Fe 69.95(9) . . ?
C2 C1 Fe 69.88(9) . . ?
C11 C1 Fe 118.86(11) . . ?
C3 C2 C1 107.54(14) . . ?
C3 C2 Fe 70.45(9) . . ?
C1 C2 Fe 68.45(9) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 126.4 . . ?
C2 C3 C4 108.67(14) . . ?
C2 C3 Fe 69.03(9) . . ?
C4 C3 Fe 69.78(9) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 127.1 . . ?
C5 C4 C3 108.34(14) . . ?
C5 C4 Fe 68.93(9) . . ?
C3 C4 Fe 69.62(9) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.68(14) . . ?
C4 C5 Fe 70.47(9) . . ?
C1 C5 Fe 68.47(9) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.5 . . ?
C10 C6 C7 107.31(13) . . ?
C10 C6 P2 128.10(12) . . ?
C7 C6 P2 124.49(12) . . ?
C10 C6 Fe 70.36(9) . . ?
C7 C6 Fe 69.30(9) . . ?
P2 C6 Fe 128.31(8) . . ?
C8 C7 C6 107.98(14) . . ?
C8 C7 Fe 70.52(9) . . ?
C6 C7 Fe 69.07(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.19(14) . . ?
C9 C8 Fe 70.08(9) . . ?
C7 C8 Fe 68.65(9) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.9 . . ?
C10 C9 C8 108.30(14) . . ?
C10 C9 Fe 69.35(9) . . ?
C8 C9 Fe 69.43(9) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.22(14) . . ?
C9 C10 Fe 70.20(9) . . ?
C6 C10 Fe 68.47(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 127.0 . . ?
O1 C11 C1 121.82(15) . . ?
O1 C11 P1 119.03(13) . . ?
C1 C11 P1 119.13(11) . . ?
C17 C12 C13 118.89(15) . . ?
C17 C12 P1 124.48(13) . . ?
C13 C12 P1 116.58(12) . . ?
C14 C13 C12 120.47(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.96(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.95(16) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.09(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.63(17) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 118.69(16) . . ?
C19 C18 P1 122.13(13) . . ?
C23 C18 P1 118.88(13) . . ?
C20 C19 C18 120.25(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.53(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.83(18) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.07(19) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.62(18) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 119.27(15) . . ?
C29 C24 P2 121.29(12) . . ?
C25 C24 P2 119.33(12) . . ?
C26 C25 C24 119.96(16) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.17(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.25(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.75(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.58(16) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 119.04(15) . . ?
C31 C30 P2 118.91(12) . . ?
C35 C30 P2 121.99(12) . . ?
C30 C31 C32 120.54(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.84(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.23(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.16(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.16(16) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C44 N41 C43 111.37(14) . . ?
C44 N41 C45 123.64(15) . . ?
C43 N41 C45 124.96(14) . . ?
C42 C41 C44 107.35(14) . . ?
C42 C41 Pd 72.16(9) . . ?
C44 C41 Pd 104.65(11) . . ?
C42 C41 H41 128.7 . . ?
C44 C41 H41 117.7 . . ?
Pd C41 H41 115.5 . . ?
C41 C42 C43 107.54(14) . . ?
C41 C42 Pd 69.06(9) . . ?
C43 C42 Pd 108.11(11) . . ?
C41 C42 H42 126.1 . . ?
C43 C42 H42 120.7 . . ?
Pd C42 H42 112.8 . . ?
O41 C43 N41 123.39(16) . . ?
O41 C43 C42 129.92(17) . . ?
N41 C43 C42 106.69(13) . . ?
O42 C44 N41 123.92(16) . . ?
O42 C44 C41 129.37(15) . . ?
N41 C44 C41 106.71(14) . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl3S C1S Cl1S 110.46(10) . . ?
Cl3S C1S Cl2S 110.91(9) . . ?
Cl1S C1S Cl2S 109.56(9) . . ?
Cl3S C1S H1S 108.6 . . ?
Cl1S C1S H1S 108.6 . . ?
Cl2S C1S H1S 108.6 . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_pv516
_database_code_depnum_ccdc_archive 'CCDC 2177227'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H25 N3 O2 Pd'
_chemical_formula_sum            'C15 H25 N3 O2 Pd'
_chemical_formula_weight         385.78

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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3887(4)
_cell_length_b                   9.9535(3)
_cell_length_c                   19.3374(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3346.89(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      29.98

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38345
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         29.985
_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             4852
_reflns_number_gt                4472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+2.7303P] 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         4852
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.32353(2) 0.55999(2) 0.31488(2) 0.01419(3) Uani 1 1 d . . . . .
N1 N 0.28076(6) 0.67226(12) 0.22730(6) 0.0183(2) Uani 1 1 d . . . . .
N2 N 0.20367(6) 0.58767(11) 0.33934(6) 0.01455(19) Uani 1 1 d . . . . .
C1 C 0.21028(8) 0.70581(15) 0.23388(7) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.185976 0.761067 0.200310 0.027 Uiso 1 1 calc R U . . .
C2 C 0.16755(7) 0.65721(15) 0.29444(7) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.114469 0.677025 0.300016 0.024 Uiso 1 1 calc R U . . .
C3 C 0.32646(8) 0.71851(16) 0.16645(7) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.27780(12) 0.7665(3) 0.10692(11) 0.0702(9) Uani 1 1 d . . . . .
H4A H 0.240507 0.696689 0.094562 0.105 Uiso 1 1 calc R U . . .
H4B H 0.310840 0.785556 0.067055 0.105 Uiso 1 1 calc R U . . .
H4C H 0.250407 0.848436 0.120423 0.105 Uiso 1 1 calc R U . . .
C5 C 0.37312(12) 0.5982(2) 0.14220(10) 0.0440(5) Uani 1 1 d . . . . .
H5A H 0.406140 0.566847 0.179976 0.066 Uiso 1 1 calc R U . . .
H5B H 0.405073 0.624342 0.102696 0.066 Uiso 1 1 calc R U . . .
H5C H 0.338198 0.525735 0.128318 0.066 Uiso 1 1 calc R U . . .
C6 C 0.38175(17) 0.8240(3) 0.19267(11) 0.0658(8) Uani 1 1 d . . . . .
H6A H 0.352798 0.902543 0.208669 0.099 Uiso 1 1 calc R U . . .
H6B H 0.416512 0.850749 0.155230 0.099 Uiso 1 1 calc R U . . .
H6C H 0.411796 0.787103 0.231110 0.099 Uiso 1 1 calc R U . . .
C7 C 0.16287(7) 0.52949(13) 0.40001(7) 0.0164(2) Uani 1 1 d . . . . .
C8 C 0.07640(8) 0.55691(14) 0.40024(8) 0.0227(3) Uani 1 1 d . . . . .
H8A H 0.067402 0.654037 0.402074 0.034 Uiso 1 1 calc R U . . .
H8B H 0.053000 0.514142 0.440754 0.034 Uiso 1 1 calc R U . . .
H8C H 0.053342 0.520123 0.358053 0.034 Uiso 1 1 calc R U . . .
C9 C 0.20033(8) 0.58962(15) 0.46417(7) 0.0229(3) Uani 1 1 d . . . . .
H9A H 0.255834 0.572704 0.462913 0.034 Uiso 1 1 calc R U . . .
H9B H 0.178275 0.548132 0.505632 0.034 Uiso 1 1 calc R U . . .
H9C H 0.190978 0.686690 0.465235 0.034 Uiso 1 1 calc R U . . .
C10 C 0.17717(8) 0.37791(14) 0.39722(8) 0.0243(3) Uani 1 1 d . . . . .
H10A H 0.152192 0.340283 0.356128 0.036 Uiso 1 1 calc R U . . .
H10B H 0.155874 0.335610 0.438785 0.036 Uiso 1 1 calc R U . . .
H10C H 0.232611 0.360752 0.394968 0.036 Uiso 1 1 calc R U . . .
O41 O 0.53366(6) 0.66394(14) 0.29963(7) 0.0372(3) Uani 1 1 d . . . . .
O42 O 0.40603(6) 0.55530(12) 0.49754(6) 0.0298(2) Uani 1 1 d . . . . .
N41 N 0.47816(7) 0.63344(12) 0.40626(6) 0.0223(2) Uani 1 1 d . . . . .
C41 C 0.39546(7) 0.45794(13) 0.38187(7) 0.0197(2) Uani 1 1 d . . . . .
H41 H 0.377975 0.366997 0.397951 0.024 Uiso 1 1 d R U . . .
C42 C 0.43579(8) 0.49189(15) 0.31950(7) 0.0213(3) Uani 1 1 d . . . . .
H42 H 0.451385 0.431575 0.285888 0.026 Uiso 1 1 d R U . . .
C43 C 0.48835(8) 0.60393(16) 0.33672(8) 0.0233(3) Uani 1 1 d . . . . .
C44 C 0.42386(8) 0.54909(14) 0.43680(7) 0.0205(3) Uani 1 1 d . . . . .
C45 C 0.52190(10) 0.73395(16) 0.44348(9) 0.0334(3) Uani 1 1 d . . . . .
H45A H 0.570250 0.694473 0.459777 0.050 Uiso 1 1 calc R U . . .
H45B H 0.491967 0.765742 0.483182 0.050 Uiso 1 1 calc R U . . .
H45C H 0.533096 0.809652 0.412682 0.050 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 C41 2.0674(13) . ?
Pd C42 2.0683(13) . ?
Pd N2 2.1548(10) . ?
Pd N1 2.1610(11) . ?
N1 C1 1.2766(17) . ?
N1 C3 1.4927(17) . ?
N2 C2 1.2758(17) . ?
N2 C7 1.4882(16) . ?
C1 C2 1.4688(19) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.506(2) . ?
C3 C6 1.511(2) . ?
C3 C5 1.521(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.5238(18) . ?
C7 C8 1.5281(18) . ?
C7 C10 1.5301(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O41 C43 1.2213(18) . ?
O42 C44 1.2163(18) . ?
N41 C43 1.3878(19) . ?
N41 C44 1.3946(18) . ?
N41 C45 1.4483(19) . ?
C41 C42 1.4355(19) . ?
C41 C44 1.482(2) . ?
C41 H41 1.0043 . ?
C42 C43 1.480(2) . ?
C42 H42 0.9254 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C41 Pd C42 40.62(5) . . ?
C41 Pd N2 120.69(5) . . ?
C42 Pd N2 160.95(5) . . ?
C41 Pd N1 162.42(5) . . ?
C42 Pd N1 121.88(5) . . ?
N2 Pd N1 76.88(4) . . ?
C1 N1 C3 120.59(12) . . ?
C1 N1 Pd 112.80(9) . . ?
C3 N1 Pd 126.45(8) . . ?
C2 N2 C7 120.86(11) . . ?
C2 N2 Pd 113.33(9) . . ?
C7 N2 Pd 125.76(8) . . ?
N1 C1 C2 118.61(12) . . ?
N1 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
N2 C2 C1 118.18(12) . . ?
N2 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C3 C4 113.66(12) . . ?
N1 C3 C6 106.77(12) . . ?
C4 C3 C6 113.2(2) . . ?
N1 C3 C5 106.50(12) . . ?
C4 C3 C5 108.29(17) . . ?
C6 C3 C5 108.13(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 106.57(10) . . ?
N2 C7 C8 113.70(11) . . ?
C9 C7 C8 110.37(11) . . ?
N2 C7 C10 106.16(10) . . ?
C9 C7 C10 110.27(12) . . ?
C8 C7 C10 109.64(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C43 N41 C44 111.68(12) . . ?
C43 N41 C45 124.10(13) . . ?
C44 N41 C45 124.12(13) . . ?
C42 C41 C44 107.18(12) . . ?
C42 C41 Pd 69.72(8) . . ?
C44 C41 Pd 110.49(9) . . ?
C42 C41 H41 128.3 . . ?
C44 C41 H41 115.5 . . ?
Pd C41 H41 117.0 . . ?
C41 C42 C43 106.86(12) . . ?
C41 C42 Pd 69.66(7) . . ?
C43 C42 Pd 110.22(9) . . ?
C41 C42 H42 125.5 . . ?
C43 C42 H42 117.8 . . ?
Pd C42 H42 117.3 . . ?
O41 C43 N41 123.22(15) . . ?
O41 C43 C42 129.40(15) . . ?
N41 C43 C42 107.38(12) . . ?
O42 C44 N41 123.43(14) . . ?
O42 C44 C41 129.67(14) . . ?
N41 C44 C41 106.90(12) . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.485
_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_pv529
_database_code_depnum_ccdc_archive 'CCDC 2177229'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H33 Fe N O2 P2 Pd'
_chemical_formula_sum            'C39 H33 Fe N O2 P2 Pd'
_chemical_formula_weight         771.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.7157(3)
_cell_length_b                   14.7205(4)
_cell_length_c                   17.3222(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.8170(10)
_cell_angle_gamma                90
_cell_volume                     3148.57(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.172
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            42761
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         27.488
_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             7219
_reflns_number_gt                6865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+3.1183P] 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         7219
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58422(2) 0.23948(2) 0.28276(2) 0.01179(4) Uani 1 1 d . . . . .
Fe1 Fe 0.50927(2) 0.52195(2) 0.23691(2) 0.01253(5) Uani 1 1 d . . . . .
P1 P 0.54521(3) 0.34649(2) 0.36924(2) 0.01183(7) Uani 1 1 d . . . . .
P2 P 0.57431(3) 0.31762(3) 0.16461(2) 0.01216(7) Uani 1 1 d . . . . .
C1 C 0.55464(12) 0.46552(10) 0.34710(8) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.47703(13) 0.53620(10) 0.34734(9) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.408796 0.529039 0.359971 0.018 Uiso 1 1 calc R U . . .
C3 C 0.51995(13) 0.61871(10) 0.32543(9) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.485078 0.676219 0.320589 0.021 Uiso 1 1 calc R U . . .
C4 C 0.62401(13) 0.60068(11) 0.31195(9) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.670698 0.644217 0.297084 0.021 Uiso 1 1 calc R U . . .
C5 C 0.64637(12) 0.50636(10) 0.32452(9) 0.0141(3) Uani 1 1 d . . . . .
H5 H 0.709982 0.475773 0.319063 0.017 Uiso 1 1 calc R U . . .
C6 C 0.50565(12) 0.42625(10) 0.15110(8) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.39873(12) 0.44159(11) 0.16278(9) 0.0163(3) Uani 1 1 d . . . . .
H7 H 0.353995 0.397295 0.178903 0.020 Uiso 1 1 calc R U . . .
C8 C 0.37145(13) 0.53466(11) 0.14600(9) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.305269 0.563048 0.148565 0.024 Uiso 1 1 calc R U . . .
C9 C 0.46057(14) 0.57741(11) 0.12480(9) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.464544 0.639656 0.111303 0.024 Uiso 1 1 calc R U . . .
C10 C 0.54303(13) 0.51133(11) 0.12715(9) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.611022 0.521737 0.114979 0.020 Uiso 1 1 calc R U . . .
C11 C 0.62778(12) 0.33957(10) 0.47113(8) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.61710(13) 0.26401(11) 0.51781(9) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.563309 0.219458 0.498166 0.023 Uiso 1 1 calc R U . . .
C13 C 0.68567(14) 0.25448(12) 0.59311(10) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.677902 0.203770 0.625217 0.028 Uiso 1 1 calc R U . . .
C14 C 0.76527(14) 0.31876(13) 0.62140(10) 0.0253(4) Uani 1 1 d . . . . .
H14 H 0.812800 0.311184 0.672377 0.030 Uiso 1 1 calc R U . . .
C15 C 0.77585(13) 0.39373(12) 0.57590(10) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.830123 0.437852 0.595659 0.026 Uiso 1 1 calc R U . . .
C16 C 0.70685(12) 0.40432(11) 0.50119(9) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.713612 0.456289 0.470219 0.021 Uiso 1 1 calc R U . . .
C17 C 0.40794(12) 0.33265(10) 0.38181(9) 0.0143(3) Uani 1 1 d . . . . .
C18 C 0.33510(13) 0.28346(11) 0.32431(9) 0.0193(3) Uani 1 1 d . . . . .
H18 H 0.357425 0.260149 0.279622 0.023 Uiso 1 1 calc R U . . .
C19 C 0.22971(14) 0.26796(11) 0.33149(11) 0.0231(3) Uani 1 1 d . . . . .
H19 H 0.180169 0.234975 0.291584 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19784(14) 0.30084(12) 0.39694(11) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.126184 0.290266 0.402210 0.029 Uiso 1 1 calc R U . . .
C21 C 0.27024(14) 0.34943(12) 0.45523(11) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.248005 0.371514 0.500361 0.029 Uiso 1 1 calc R U . . .
C22 C 0.37473(13) 0.36577(11) 0.44774(9) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.423711 0.399483 0.487443 0.023 Uiso 1 1 calc R U . . .
C23 C 0.50997(12) 0.25822(10) 0.07244(9) 0.0139(3) Uani 1 1 d . . . . .
C24 C 0.42572(12) 0.29473(11) 0.01350(9) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.397340 0.352980 0.020685 0.020 Uiso 1 1 calc R U . . .
C25 C 0.38340(13) 0.24568(12) -0.05576(10) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.325807 0.270425 -0.095520 0.024 Uiso 1 1 calc R U . . .
C26 C 0.42496(13) 0.16098(12) -0.06690(9) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.396389 0.128023 -0.114437 0.024 Uiso 1 1 calc R U . . .
C27 C 0.50831(13) 0.12435(11) -0.00856(10) 0.0194(3) Uani 1 1 d . . . . .
H27 H 0.537089 0.066448 -0.016391 0.023 Uiso 1 1 calc R U . . .
C28 C 0.54976(12) 0.17188(11) 0.06107(9) 0.0165(3) Uani 1 1 d . . . . .
H28 H 0.605559 0.145695 0.101363 0.020 Uiso 1 1 calc R U . . .
C29 C 0.70711(12) 0.34320(10) 0.14677(9) 0.0146(3) Uani 1 1 d . . . . .
C30 C 0.79916(13) 0.33394(10) 0.20874(9) 0.0179(3) Uani 1 1 d . . . . .
H30 H 0.791875 0.317529 0.260244 0.021 Uiso 1 1 calc R U . . .
C31 C 0.90115(13) 0.34846(11) 0.19585(11) 0.0227(3) Uani 1 1 d . . . . .
H31 H 0.963407 0.342358 0.238571 0.027 Uiso 1 1 calc R U . . .
C32 C 0.91274(14) 0.37188(12) 0.12083(12) 0.0258(4) Uani 1 1 d . . . . .
H32 H 0.982956 0.380976 0.112098 0.031 Uiso 1 1 calc R U . . .
C33 C 0.82196(15) 0.38208(13) 0.05837(11) 0.0272(4) Uani 1 1 d . . . . .
H33 H 0.829791 0.398670 0.007044 0.033 Uiso 1 1 calc R U . . .
C34 C 0.71948(14) 0.36782(12) 0.07150(10) 0.0220(3) Uani 1 1 d . . . . .
H34 H 0.657274 0.374888 0.028885 0.026 Uiso 1 1 calc R U . . .
O41 O 0.45392(11) 0.08753(8) 0.40970(8) 0.0270(3) Uani 1 1 d . . . . .
O42 O 0.51855(10) 0.00890(8) 0.17051(7) 0.0231(2) Uani 1 1 d . . . . .
N41 N 0.45748(11) 0.04758(9) 0.28175(8) 0.0182(3) Uani 1 1 d . . . . .
C41 C 0.62825(13) 0.09845(10) 0.27879(9) 0.0159(3) Uani 1 1 d . . . . .
H41 H 0.696808 0.088331 0.266966 0.019 Uiso 1 1 d R U . . .
C42 C 0.60972(13) 0.12165(10) 0.35421(9) 0.0159(3) Uani 1 1 d . . . . .
H42 H 0.660717 0.125459 0.403284 0.019 Uiso 1 1 d R U . . .
C43 C 0.50075(13) 0.08644(10) 0.35601(10) 0.0181(3) Uani 1 1 d . . . . .
C44 C 0.53325(13) 0.04729(10) 0.23440(9) 0.0168(3) Uani 1 1 d . . . . .
C45 C 0.35581(14) -0.00168(13) 0.26255(12) 0.0270(4) Uani 1 1 d . . . . .
H45A H 0.347309 -0.035585 0.309365 0.041 Uiso 1 1 calc R U . . .
H45B H 0.355631 -0.044097 0.218913 0.041 Uiso 1 1 calc R U . . .
H45C H 0.295770 0.041355 0.246380 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C42 2.1105(15) . ?
Pd1 C41 2.1555(15) . ?
Pd1 P1 2.3080(4) . ?
Pd1 P2 2.3247(4) . ?
Fe1 C5 2.0325(15) . ?
Fe1 C1 2.0348(14) . ?
Fe1 C7 2.0401(15) . ?
Fe1 C6 2.0404(15) . ?
Fe1 C10 2.0526(15) . ?
Fe1 C2 2.0606(14) . ?
Fe1 C9 2.0608(15) . ?
Fe1 C4 2.0629(16) . ?
Fe1 C8 2.0659(16) . ?
Fe1 C3 2.0734(15) . ?
P1 C1 1.8038(15) . ?
P1 C17 1.8213(15) . ?
P1 C11 1.8283(15) . ?
P2 C6 1.8101(15) . ?
P2 C29 1.8270(15) . ?
P2 C23 1.8327(15) . ?
C1 C2 1.435(2) . ?
C1 C5 1.447(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(2) . ?
C6 C7 1.439(2) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.399(2) . ?
C23 C28 1.399(2) . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.384(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O41 C43 1.218(2) . ?
O42 C44 1.217(2) . ?
N41 C43 1.395(2) . ?
N41 C44 1.407(2) . ?
N41 C45 1.450(2) . ?
C41 C42 1.423(2) . ?
C41 C44 1.474(2) . ?
C41 H41 0.9537 . ?
C42 C43 1.487(2) . ?
C42 H42 0.9397 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C42 Pd1 C41 38.96(6) . . ?
C42 Pd1 P1 101.95(4) . . ?
C41 Pd1 P1 140.87(4) . . ?
C42 Pd1 P2 153.05(4) . . ?
C41 Pd1 P2 114.10(4) . . ?
P1 Pd1 P2 105.003(14) . . ?
C5 Fe1 C1 41.67(6) . . ?
C5 Fe1 C7 138.04(6) . . ?
C1 Fe1 C7 110.61(6) . . ?
C5 Fe1 C6 109.39(6) . . ?
C1 Fe1 C6 110.70(6) . . ?
C7 Fe1 C6 41.31(6) . . ?
C5 Fe1 C10 110.56(6) . . ?
C1 Fe1 C10 139.70(6) . . ?
C7 Fe1 C10 68.77(6) . . ?
C6 Fe1 C10 41.06(6) . . ?
C5 Fe1 C2 69.12(6) . . ?
C1 Fe1 C2 41.00(6) . . ?
C7 Fe1 C2 112.54(6) . . ?
C6 Fe1 C2 140.50(6) . . ?
C10 Fe1 C2 178.43(6) . . ?
C5 Fe1 C9 139.42(6) . . ?
C1 Fe1 C9 178.83(7) . . ?
C7 Fe1 C9 68.27(6) . . ?
C6 Fe1 C9 68.75(6) . . ?
C10 Fe1 C9 40.50(6) . . ?
C2 Fe1 C9 138.84(6) . . ?
C5 Fe1 C4 40.67(6) . . ?
C1 Fe1 C4 68.83(6) . . ?
C7 Fe1 C4 178.53(6) . . ?
C6 Fe1 C4 137.43(6) . . ?
C10 Fe1 C4 110.71(6) . . ?
C2 Fe1 C4 68.00(6) . . ?
C9 Fe1 C4 112.30(7) . . ?
C5 Fe1 C8 178.28(6) . . ?
C1 Fe1 C8 138.66(6) . . ?
C7 Fe1 C8 40.64(6) . . ?
C6 Fe1 C8 68.89(6) . . ?
C10 Fe1 C8 68.15(6) . . ?
C2 Fe1 C8 112.20(6) . . ?
C9 Fe1 C8 40.23(7) . . ?
C4 Fe1 C8 140.63(6) . . ?
C5 Fe1 C3 68.43(6) . . ?
C1 Fe1 C3 68.46(6) . . ?
C7 Fe1 C3 141.03(6) . . ?
C6 Fe1 C3 177.60(6) . . ?
C10 Fe1 C3 138.25(6) . . ?
C2 Fe1 C3 40.18(6) . . ?
C9 Fe1 C3 112.13(6) . . ?
C4 Fe1 C3 40.23(6) . . ?
C8 Fe1 C3 113.29(6) . . ?
C1 P1 C17 104.38(7) . . ?
C1 P1 C11 101.97(7) . . ?
C17 P1 C11 102.96(7) . . ?
C1 P1 Pd1 119.31(5) . . ?
C17 P1 Pd1 111.22(5) . . ?
C11 P1 Pd1 115.19(5) . . ?
C6 P2 C29 103.46(7) . . ?
C6 P2 C23 101.99(7) . . ?
C29 P2 C23 100.92(7) . . ?
C6 P2 Pd1 118.29(5) . . ?
C29 P2 Pd1 113.13(5) . . ?
C23 P2 Pd1 116.73(5) . . ?
C2 C1 C5 107.40(13) . . ?
C2 C1 P1 128.55(11) . . ?
C5 C1 P1 124.05(11) . . ?
C2 C1 Fe1 70.46(8) . . ?
C5 C1 Fe1 69.08(8) . . ?
P1 C1 Fe1 125.29(8) . . ?
C3 C2 C1 108.12(13) . . ?
C3 C2 Fe1 70.40(8) . . ?
C1 C2 Fe1 68.53(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 108.43(13) . . ?
C2 C3 Fe1 69.43(8) . . ?
C4 C3 Fe1 69.49(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 108.45(14) . . ?
C3 C4 Fe1 70.28(9) . . ?
C5 C4 Fe1 68.52(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 107.59(13) . . ?
C4 C5 Fe1 70.81(9) . . ?
C1 C5 Fe1 69.25(8) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 125.3 . . ?
C10 C6 C7 107.03(13) . . ?
C10 C6 P2 128.70(12) . . ?
C7 C6 P2 124.27(12) . . ?
C10 C6 Fe1 69.92(8) . . ?
C7 C6 Fe1 69.33(8) . . ?
P2 C6 Fe1 126.12(8) . . ?
C8 C7 C6 108.30(14) . . ?
C8 C7 Fe1 70.65(9) . . ?
C6 C7 Fe1 69.36(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 107.96(14) . . ?
C9 C8 Fe1 69.69(9) . . ?
C7 C8 Fe1 68.71(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.53(14) . . ?
C8 C9 Fe1 70.08(9) . . ?
C10 C9 Fe1 69.44(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 108.18(14) . . ?
C9 C10 Fe1 70.06(9) . . ?
C6 C10 Fe1 69.01(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.6 . . ?
C16 C11 C12 119.24(14) . . ?
C16 C11 P1 121.30(11) . . ?
C12 C11 P1 119.28(12) . . ?
C13 C12 C11 119.70(15) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.22(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.39(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.72(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.71(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 119.19(14) . . ?
C18 C17 P1 117.78(12) . . ?
C22 C17 P1 122.97(12) . . ?
C17 C18 C19 120.76(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.56(15) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.23(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.29(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 119.97(15) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.07(14) . . ?
C24 C23 P2 123.87(12) . . ?
C28 C23 P2 117.05(11) . . ?
C25 C24 C23 120.02(15) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.30(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.92(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.25(15) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.41(15) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.89(14) . . ?
C30 C29 P2 119.34(12) . . ?
C34 C29 P2 121.70(12) . . ?
C31 C30 C29 120.52(15) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.21(16) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.17(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.54(17) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 120.66(16) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C43 N41 C44 111.39(13) . . ?
C43 N41 C45 123.39(14) . . ?
C44 N41 C45 124.19(14) . . ?
C42 C41 C44 107.86(13) . . ?
C42 C41 Pd1 68.81(8) . . ?
C44 C41 Pd1 108.78(10) . . ?
C42 C41 H41 126.5 . . ?
C44 C41 H41 119.0 . . ?
Pd1 C41 H41 114.5 . . ?
C41 C42 C43 107.16(13) . . ?
C41 C42 Pd1 72.23(9) . . ?
C43 C42 Pd1 106.58(10) . . ?
C41 C42 H42 127.9 . . ?
C43 C42 H42 116.6 . . ?
Pd1 C42 H42 117.2 . . ?
O41 C43 N41 123.52(15) . . ?
O41 C43 C42 129.74(16) . . ?
N41 C43 C42 106.73(13) . . ?
O42 C44 N41 123.65(15) . . ?
O42 C44 C41 129.82(15) . . ?
N41 C44 C41 106.51(13) . . ?
N41 C45 H45A 109.5 . . ?
N41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.059

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

data_mo_pv160
_database_code_depnum_ccdc_archive 'CCDC 2177223'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H28 Cl2 Fe O P2 Pd, 3(C H2 Cl2)'
_chemical_formula_sum            'C38 H34 Cl8 Fe O P2 Pd'
_chemical_formula_weight         1014.44

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

_space_group_crystal_system      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                   10.6263(5)
_cell_length_b                   13.0647(6)
_cell_length_c                   16.3339(8)
_cell_angle_alpha                110.403(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                98.716(2)
_cell_volume                     1988.54(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1016

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.467
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            55604
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9147
_reflns_number_gt                8196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+1.9486P] 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         9147
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.20858(2) 0.57541(2) 0.24347(2) 0.01004(4) Uani 1 1 d . . . . .
Fe Fe 0.65581(2) 0.62060(2) 0.28611(2) 0.01202(6) Uani 1 1 d . . . . .
Cl1 Cl 0.04330(4) 0.41029(4) 0.14133(3) 0.01785(9) Uani 1 1 d . . . . .
Cl2 Cl 0.08228(4) 0.60315(4) 0.34496(3) 0.01756(9) Uani 1 1 d . . . . .
P1 P 0.34991(5) 0.73971(4) 0.35742(3) 0.01120(9) Uani 1 1 d . . . . .
P2 P 0.32557(4) 0.55195(4) 0.14145(3) 0.01043(9) Uani 1 1 d . . . . .
O1 O 0.49647(14) 0.87807(12) 0.30708(10) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.63213(18) 0.77355(15) 0.35960(12) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.68503(19) 0.72084(17) 0.41978(13) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.6435 0.7004 0.4591 0.021 Uiso 1 1 calc R U . . .
C3 C 0.81082(19) 0.70489(18) 0.40970(13) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.8684 0.6726 0.4419 0.024 Uiso 1 1 calc R U . . .
C4 C 0.83580(19) 0.74524(17) 0.34354(14) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.9127 0.7441 0.3238 0.024 Uiso 1 1 calc R U . . .
C5 C 0.72728(18) 0.78735(16) 0.31187(13) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.7184 0.8191 0.2672 0.020 Uiso 1 1 calc R U . . .
C6 C 0.48451(18) 0.52457(15) 0.18222(12) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.51039(19) 0.47912(16) 0.25162(13) 0.0158(4) Uani 1 1 d . . . . .
H7 H 0.4533 0.4691 0.2863 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6362(2) 0.45184(17) 0.25914(14) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.6780 0.4210 0.3001 0.024 Uiso 1 1 calc R U . . .
C9 C 0.68859(19) 0.47864(16) 0.19474(14) 0.0182(4) Uani 1 1 d . . . . .
H9 H 0.7716 0.4690 0.1856 0.022 Uiso 1 1 calc R U . . .
C10 C 0.59563(18) 0.52222(16) 0.14643(13) 0.0154(4) Uani 1 1 d . . . . .
H10 H 0.6051 0.5457 0.0989 0.018 Uiso 1 1 calc R U . . .
C11 C 0.50651(18) 0.80838(15) 0.33996(12) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.26352(18) 0.85184(15) 0.37980(13) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.22600(19) 0.89668(17) 0.31429(14) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.2481 0.8704 0.2589 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1563(2) 0.97991(17) 0.32985(15) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.1314 1.0106 0.2852 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1230(2) 1.01809(17) 0.41009(16) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.0764 1.0756 0.4209 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1576(2) 0.97234(18) 0.47460(15) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.1336 0.9978 0.5292 0.030 Uiso 1 1 calc R U . . .
C17 C 0.22730(19) 0.88932(17) 0.45969(13) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.2504 0.8580 0.5040 0.023 Uiso 1 1 calc R U . . .
C18 C 0.41483(18) 0.72886(16) 0.46692(12) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.49931(19) 0.82496(16) 0.54357(13) 0.0166(4) Uani 1 1 d . . . . .
H19 H 0.5189 0.8956 0.5387 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5544(2) 0.81684(17) 0.62665(13) 0.0198(4) Uani 1 1 d . . . . .
H20 H 0.6117 0.8820 0.6787 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5261(2) 0.71358(18) 0.63391(14) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.5637 0.7084 0.6910 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4428(2) 0.61808(18) 0.55797(14) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.4241 0.5475 0.5630 0.025 Uiso 1 1 calc R U . . .
C23 C 0.38641(19) 0.62557(16) 0.47429(13) 0.0160(4) Uani 1 1 d . . . . .
H23 H 0.3288 0.5603 0.4225 0.019 Uiso 1 1 calc R U . . .
C24 C 0.34153(18) 0.67009(15) 0.10692(12) 0.0135(3) Uani 1 1 d . . . . .
C25 C 0.4532(2) 0.71528(18) 0.08858(16) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.5313 0.6882 0.0983 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4501(3) 0.8002(2) 0.05592(19) 0.0336(5) Uani 1 1 d . . . . .
H26 H 0.5266 0.8313 0.0436 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3364(2) 0.84014(19) 0.04108(16) 0.0287(5) Uani 1 1 d . . . . .
H27 H 0.3351 0.8979 0.0185 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2251(2) 0.79585(18) 0.05921(15) 0.0248(4) Uani 1 1 d . . . . .
H28 H 0.1471 0.8230 0.0491 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2278(2) 0.71115(17) 0.09234(14) 0.0190(4) Uani 1 1 d . . . . .
H29 H 0.1515 0.6809 0.1052 0.023 Uiso 1 1 calc R U . . .
C30 C 0.24718(18) 0.42881(15) 0.03178(12) 0.0132(3) Uani 1 1 d . . . . .
C31 C 0.2758(2) 0.32569(16) 0.02354(13) 0.0180(4) Uani 1 1 d . . . . .
H31 H 0.3377 0.3206 0.0741 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2139(2) 0.23020(17) -0.05848(14) 0.0208(4) Uani 1 1 d . . . . .
H32 H 0.2328 0.1598 -0.0636 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1248(2) 0.23753(18) -0.13283(14) 0.0210(4) Uani 1 1 d . . . . .
H33 H 0.0832 0.1724 -0.1889 0.025 Uiso 1 1 calc R U . . .
C34 C 0.09666(19) 0.33988(18) -0.12518(13) 0.0198(4) Uani 1 1 d . . . . .
H34 H 0.0361 0.3449 -0.1763 0.024 Uiso 1 1 calc R U . . .
C35 C 0.15646(18) 0.43547(16) -0.04301(13) 0.0162(4) Uani 1 1 d . . . . .
H35 H 0.1356 0.5052 -0.0378 0.019 Uiso 1 1 calc R U . . .
C1S C -0.0200(2) 0.3259(2) 0.32381(16) 0.0300(5) Uani 1 1 d . . . . .
H1S1 H -0.0145 0.3920 0.3070 0.036 Uiso 1 1 calc R U . . .
H1S2 H -0.0766 0.2582 0.2682 0.036 Uiso 1 1 calc R U . . .
Cl1S Cl 0.14363(7) 0.30801(6) 0.36025(5) 0.04289(15) Uani 1 1 d . . . . .
Cl2S Cl -0.09566(7) 0.34678(6) 0.41141(5) 0.04156(15) Uani 1 1 d . . . . .
C2S C 0.6531(3) 1.0745(2) 0.2557(2) 0.0400(6) Uani 1 1 d . . . . .
H2S1 H 0.5790 1.0077 0.2396 0.048 Uiso 1 1 calc R U . . .
H2S2 H 0.6559 1.1334 0.3146 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.62001(8) 1.12593(8) 0.16900(6) 0.0596(2) Uani 1 1 d . . . . .
Cl4S Cl 0.80583(7) 1.03628(5) 0.27081(6) 0.04346(16) Uani 1 1 d . . . . .
C3S C 0.1128(3) 0.1545(2) 0.1105(2) 0.0383(6) Uani 1 1 d . . . . .
H3S1 H 0.1305 0.2322 0.1572 0.046 Uiso 1 1 calc R U . . .
H3S2 H 0.0827 0.1564 0.0488 0.046 Uiso 1 1 calc R U . . .
Cl5S Cl 0.26307(8) 0.11176(6) 0.12420(5) 0.04912(18) Uani 1 1 d . . . . .
Cl6S Cl -0.01590(9) 0.06554(8) 0.12163(5) 0.0653(3) 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 P1 2.2780(5) . ?
Pd P2 2.2792(5) . ?
Pd Cl1 2.3287(5) . ?
Pd Cl2 2.3460(4) . ?
Fe C6 2.0176(18) . ?
Fe C7 2.0253(19) . ?
Fe C1 2.0312(18) . ?
Fe C2 2.0318(19) . ?
Fe C5 2.0499(19) . ?
Fe C8 2.058(2) . ?
Fe C10 2.0627(18) . ?
Fe C3 2.0653(19) . ?
Fe C4 2.0732(19) . ?
Fe C9 2.0761(19) . ?
P1 C18 1.8150(18) . ?
P1 C12 1.8226(19) . ?
P1 C11 1.9013(19) . ?
P2 C6 1.7944(19) . ?
P2 C24 1.8176(18) . ?
P2 C30 1.8280(18) . ?
O1 C11 1.213(2) . ?
C1 C2 1.440(3) . ?
C1 C5 1.447(3) . ?
C1 C11 1.472(2) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.441(2) . ?
C6 C7 1.442(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C17 1.396(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.391(3) . ?
C18 C19 1.400(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 C35 1.396(3) . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C1S Cl2S 1.769(2) . ?
C1S Cl1S 1.773(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.753(3) . ?
C2S Cl4S 1.755(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6S 1.744(3) . ?
C3S Cl5S 1.759(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd P2 98.138(17) . . ?
P1 Pd Cl1 171.218(17) . . ?
P2 Pd Cl1 90.632(17) . . ?
P1 Pd Cl2 82.165(17) . . ?
P2 Pd Cl2 177.508(17) . . ?
Cl1 Pd Cl2 89.053(17) . . ?
C6 Fe C7 41.78(7) . . ?
C6 Fe C1 110.62(7) . . ?
C7 Fe C1 119.03(7) . . ?
C6 Fe C2 130.38(8) . . ?
C7 Fe C2 106.95(8) . . ?
C1 Fe C2 41.52(8) . . ?
C6 Fe C5 120.61(8) . . ?
C7 Fe C5 154.60(8) . . ?
C1 Fe C5 41.52(7) . . ?
C2 Fe C5 69.42(8) . . ?
C6 Fe C8 69.36(8) . . ?
C7 Fe C8 40.77(7) . . ?
C1 Fe C8 150.51(8) . . ?
C2 Fe C8 114.65(8) . . ?
C5 Fe C8 164.32(8) . . ?
C6 Fe C10 41.33(7) . . ?
C7 Fe C10 69.10(7) . . ?
C1 Fe C10 132.43(8) . . ?
C2 Fe C10 170.89(7) . . ?
C5 Fe C10 110.39(8) . . ?
C8 Fe C10 68.14(8) . . ?
C6 Fe C3 167.15(8) . . ?
C7 Fe C3 126.46(8) . . ?
C1 Fe C3 68.70(8) . . ?
C2 Fe C3 40.65(7) . . ?
C5 Fe C3 67.99(8) . . ?
C8 Fe C3 104.61(8) . . ?
C10 Fe C3 148.30(8) . . ?
C6 Fe C4 152.54(8) . . ?
C7 Fe C4 163.74(8) . . ?
C1 Fe C4 68.55(7) . . ?
C2 Fe C4 68.38(8) . . ?
C5 Fe C4 40.09(8) . . ?
C8 Fe C4 125.61(8) . . ?
C10 Fe C4 117.73(8) . . ?
C3 Fe C4 40.09(8) . . ?
C6 Fe C9 68.91(7) . . ?
C7 Fe C9 68.39(8) . . ?
C1 Fe C9 169.10(8) . . ?
C2 Fe C9 147.09(8) . . ?
C5 Fe C9 128.64(8) . . ?
C8 Fe C9 40.26(8) . . ?
C10 Fe C9 40.20(7) . . ?
C3 Fe C9 114.33(8) . . ?
C4 Fe C9 106.56(8) . . ?
C18 P1 C12 106.03(8) . . ?
C18 P1 C11 103.48(8) . . ?
C12 P1 C11 102.41(8) . . ?
C18 P1 Pd 113.46(6) . . ?
C12 P1 Pd 110.77(6) . . ?
C11 P1 Pd 119.35(6) . . ?
C6 P2 C24 112.52(8) . . ?
C6 P2 C30 101.02(8) . . ?
C24 P2 C30 103.42(8) . . ?
C6 P2 Pd 112.99(6) . . ?
C24 P2 Pd 110.83(6) . . ?
C30 P2 Pd 115.40(6) . . ?
C2 C1 C5 107.25(16) . . ?
C2 C1 C11 132.16(17) . . ?
C5 C1 C11 120.57(17) . . ?
C2 C1 Fe 69.27(11) . . ?
C5 C1 Fe 69.93(11) . . ?
C11 C1 Fe 124.39(13) . . ?
C3 C2 C1 107.66(17) . . ?
C3 C2 Fe 70.94(11) . . ?
C1 C2 Fe 69.22(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.3 . . ?
C4 C3 C2 108.55(17) . . ?
C4 C3 Fe 70.25(11) . . ?
C2 C3 Fe 68.41(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 127.2 . . ?
C5 C4 C3 108.70(17) . . ?
C5 C4 Fe 69.07(11) . . ?
C3 C4 Fe 69.66(11) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.85(17) . . ?
C4 C5 Fe 70.84(11) . . ?
C1 C5 Fe 68.54(10) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C10 C6 C7 107.11(16) . . ?
C10 C6 P2 130.28(14) . . ?
C7 C6 P2 121.77(14) . . ?
C10 C6 Fe 71.01(10) . . ?
C7 C6 Fe 69.40(10) . . ?
P2 C6 Fe 132.59(10) . . ?
C8 C7 C6 108.15(16) . . ?
C8 C7 Fe 70.87(11) . . ?
C6 C7 Fe 68.82(10) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.22(17) . . ?
C7 C8 Fe 68.37(11) . . ?
C9 C8 Fe 70.54(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.8 . . ?
C10 C9 C8 108.48(16) . . ?
C10 C9 Fe 69.40(10) . . ?
C8 C9 Fe 69.21(11) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 127.2 . . ?
C9 C10 C6 108.03(16) . . ?
C9 C10 Fe 70.41(11) . . ?
C6 C10 Fe 67.65(10) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 127.5 . . ?
O1 C11 C1 121.12(17) . . ?
O1 C11 P1 117.04(14) . . ?
C1 C11 P1 121.72(13) . . ?
C13 C12 C17 119.19(17) . . ?
C13 C12 P1 119.95(14) . . ?
C17 C12 P1 120.76(15) . . ?
C14 C13 C12 120.14(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.89(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.25(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.91(17) . . ?
C23 C18 P1 120.80(14) . . ?
C19 C18 P1 119.23(14) . . ?
C20 C19 C18 119.87(18) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.16(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.11(18) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.12(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.83(18) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C29 119.26(17) . . ?
C25 C24 P2 124.84(15) . . ?
C29 C24 P2 115.75(14) . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 120.75(18) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 119.45(17) . . ?
C31 C30 P2 119.34(14) . . ?
C35 C30 P2 121.18(14) . . ?
C32 C31 C30 120.17(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.13(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.92(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.39(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.92(18) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
Cl2S C1S Cl1S 111.40(13) . . ?
Cl2S C1S H1S1 109.3 . . ?
Cl1S C1S H1S1 109.3 . . ?
Cl2S C1S H1S2 109.3 . . ?
Cl1S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl3S C2S Cl4S 112.24(14) . . ?
Cl3S C2S H2S1 109.2 . . ?
Cl4S C2S H2S1 109.2 . . ?
Cl3S C2S H2S2 109.2 . . ?
Cl4S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
Cl6S C3S Cl5S 113.01(14) . . ?
Cl6S C3S H3S1 109.0 . . ?
Cl5S C3S H3S1 109.0 . . ?
Cl6S C3S H3S2 109.0 . . ?
Cl5S C3S H3S2 109.0 . . ?
H3S1 C3S H3S2 107.8 . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_pv539r_sq
_database_code_depnum_ccdc_archive 'CCDC 2177226'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H52 Cl2 Fe O P2 Pd, 1.5(C4 H10 O)'
_chemical_formula_sum            'C41 H67 Cl2 Fe O2.50 P2 Pd'
_chemical_formula_weight         895.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.7264(5)
_cell_length_b                   19.7632(8)
_cell_length_c                   17.7941(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.506(2)
_cell_angle_gamma                90
_cell_volume                     4078.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            60155
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9305
_reflns_number_gt                8625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+7.3479P] 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         9305
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.28895(2) 0.27167(2) 0.30687(2) 0.03422(6) Uani 1 1 d . . . . .
Cl1 Cl 0.27929(8) 0.15656(5) 0.27323(5) 0.0600(2) Uani 1 1 d . . . . .
Cl2 Cl 0.19724(6) 0.29594(5) 0.18319(4) 0.0538(2) Uani 1 1 d . . . . .
Fe Fe 0.36190(3) 0.36256(2) 0.54293(2) 0.03693(10) Uani 1 1 d . . . . .
P1 P 0.30611(5) 0.38799(4) 0.31643(4) 0.03263(14) Uani 1 1 d . . . . .
P2 P 0.36527(5) 0.22628(3) 0.42265(4) 0.02921(13) Uani 1 1 d . . . . .
O1 O 0.41703(18) 0.48398(11) 0.40583(15) 0.0572(6) Uani 1 1 d . . . . .
C1 C 0.2828(2) 0.43106(13) 0.47053(15) 0.0349(5) Uani 1 1 d . . . . .
C2 C 0.3192(3) 0.46189(15) 0.54402(18) 0.0476(7) Uani 1 1 d . . . . .
H2 H 0.371391 0.498644 0.554198 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2635(3) 0.42779(16) 0.59754(18) 0.0535(8) Uani 1 1 d . . . . .
H3 H 0.271540 0.437945 0.650245 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1939(3) 0.37615(16) 0.56059(17) 0.0461(7) Uani 1 1 d . . . . .
H4 H 0.147626 0.345575 0.584152 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2046(2) 0.37751(14) 0.48186(15) 0.0360(6) Uani 1 1 d . . . . .
H5 H 0.166708 0.348233 0.443763 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4255(2) 0.27731(12) 0.50294(14) 0.0308(5) Uani 1 1 d . . . . .
C7 C 0.5055(2) 0.33165(13) 0.50076(17) 0.0387(6) Uani 1 1 d . . . . .
H7 H 0.532429 0.348318 0.456490 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5379(3) 0.35648(16) 0.5755(2) 0.0559(9) Uani 1 1 d . . . . .
H8 H 0.589482 0.392882 0.589720 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4811(3) 0.31837(17) 0.62454(18) 0.0594(10) Uani 1 1 d . . . . .
H9 H 0.487812 0.324499 0.677961 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4121(3) 0.26920(15) 0.58189(16) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.365133 0.236494 0.601638 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3439(2) 0.44025(13) 0.40625(16) 0.0365(6) Uani 1 1 d . . . . .
C12 C 0.1766(2) 0.43572(16) 0.27298(15) 0.0404(6) Uani 1 1 d . . . . .
H12 H 0.171181 0.428820 0.216888 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1843(3) 0.51214(18) 0.28545(18) 0.0519(8) Uani 1 1 d . . . . .
H13A H 0.257347 0.529413 0.271032 0.062 Uiso 1 1 calc R U . . .
H13B H 0.183736 0.522550 0.339811 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0811(3) 0.5468(2) 0.2367(2) 0.0668(11) Uani 1 1 d . . . . .
H14A H 0.084438 0.596128 0.246311 0.080 Uiso 1 1 calc R U . . .
H14B H 0.085591 0.539257 0.182249 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0329(3) 0.5188(3) 0.2554(2) 0.0839(15) Uani 1 1 d . . . . .
H15A H -0.041291 0.531056 0.308193 0.101 Uiso 1 1 calc R U . . .
H15B H -0.097533 0.539650 0.221073 0.101 Uiso 1 1 calc R U . . .
C16 C -0.0390(3) 0.4428(3) 0.2467(2) 0.0761(14) Uani 1 1 d . . . . .
H16A H -0.039931 0.430849 0.192574 0.091 Uiso 1 1 calc R U . . .
H16B H -0.111686 0.426249 0.262293 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0634(2) 0.4078(2) 0.29480(18) 0.0564(9) Uani 1 1 d . . . . .
H17A H 0.059150 0.358377 0.285926 0.068 Uiso 1 1 calc R U . . .
H17B H 0.061026 0.416186 0.349400 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4304(4) 0.4246(3) 0.2733(3) 0.0285(11) Uani 0.578(7) 1 d . . P A 1
H18 H 0.447587 0.470518 0.295859 0.034 Uiso 0.578(7) 1 calc R U P A 1
C19 C 0.539(2) 0.3797(10) 0.2956(13) 0.050(5) Uani 0.578(7) 1 d . . P A 1
H19A H 0.554747 0.375659 0.351633 0.060 Uiso 0.578(7) 1 calc R U P A 1
H19B H 0.523243 0.333779 0.274296 0.060 Uiso 0.578(7) 1 calc R U P A 1
C20 C 0.6425(4) 0.4089(4) 0.2667(3) 0.0524(19) Uani 0.578(7) 1 d . . P A 1
H20A H 0.708340 0.377437 0.279366 0.063 Uiso 0.578(7) 1 calc R U P A 1
H20B H 0.663435 0.452211 0.293100 0.063 Uiso 0.578(7) 1 calc R U P A 1
C21 C 0.6228(9) 0.4211(5) 0.1816(5) 0.042(2) Uani 0.578(7) 1 d . . P A 1
H21A H 0.615472 0.377087 0.154778 0.051 Uiso 0.578(7) 1 calc R U P A 1
H21B H 0.690192 0.445099 0.166867 0.051 Uiso 0.578(7) 1 calc R U P A 1
C22 C 0.5086(17) 0.4651(9) 0.1561(12) 0.040(4) Uani 0.578(7) 1 d . . P A 1
H22A H 0.520078 0.511752 0.176140 0.048 Uiso 0.578(7) 1 calc R U P A 1
H22B H 0.492391 0.467569 0.099972 0.048 Uiso 0.578(7) 1 calc R U P A 1
C23 C 0.4078(4) 0.4324(3) 0.1867(3) 0.0365(13) Uani 0.578(7) 1 d . . P A 1
H23A H 0.393091 0.387265 0.163135 0.044 Uiso 0.578(7) 1 calc R U P A 1
H23B H 0.337924 0.460347 0.172311 0.044 Uiso 0.578(7) 1 calc R U P A 1
C18A C 0.4129(5) 0.3990(4) 0.2490(4) 0.0244(14) Uani 0.422(7) 1 d . . P A 2
H18A H 0.387606 0.368983 0.204430 0.029 Uiso 0.422(7) 1 calc R U P A 2
C19A C 0.530(2) 0.3726(10) 0.2871(14) 0.025(3) Uani 0.422(7) 1 d . . P A 2
H19C H 0.521324 0.326066 0.305966 0.030 Uiso 0.422(7) 1 calc R U P A 2
H19D H 0.559316 0.401675 0.331058 0.030 Uiso 0.422(7) 1 calc R U P A 2
C20A C 0.6173(6) 0.3728(4) 0.2290(4) 0.0371(17) Uani 0.422(7) 1 d . . P A 2
H20C H 0.693207 0.356067 0.253779 0.044 Uiso 0.422(7) 1 calc R U P A 2
H20D H 0.589509 0.342533 0.185858 0.044 Uiso 0.422(7) 1 calc R U P A 2
C21A C 0.6288(12) 0.4437(7) 0.2009(7) 0.040(2) Uani 0.422(7) 1 d . . P A 2
H21C H 0.660629 0.473145 0.243954 0.048 Uiso 0.422(7) 1 calc R U P A 2
H21D H 0.683268 0.444176 0.163370 0.048 Uiso 0.422(7) 1 calc R U P A 2
C22A C 0.521(2) 0.4693(12) 0.1668(15) 0.034(4) Uani 0.422(7) 1 d . . P A 2
H22C H 0.494052 0.442090 0.120900 0.041 Uiso 0.422(7) 1 calc R U P A 2
H22D H 0.532233 0.516269 0.149880 0.041 Uiso 0.422(7) 1 calc R U P A 2
C23A C 0.4238(5) 0.4698(4) 0.2182(4) 0.0323(17) Uani 0.422(7) 1 d . . P A 2
H23C H 0.443395 0.502114 0.260589 0.039 Uiso 0.422(7) 1 calc R U P A 2
H23D H 0.349774 0.483908 0.188129 0.039 Uiso 0.422(7) 1 calc R U P A 2
C24 C 0.4886(2) 0.16986(13) 0.41329(15) 0.0344(5) Uani 1 1 d . . . . .
H24 H 0.455972 0.126251 0.391172 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5629(2) 0.15305(14) 0.48963(17) 0.0393(6) Uani 1 1 d . . . . .
H25A H 0.599989 0.194806 0.512199 0.047 Uiso 1 1 calc R U . . .
H25B H 0.513341 0.134622 0.525229 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6556(2) 0.10106(15) 0.47788(19) 0.0463(7) Uani 1 1 d . . . . .
H26A H 0.704235 0.091544 0.527109 0.056 Uiso 1 1 calc R U . . .
H26B H 0.618322 0.058240 0.458658 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7307(2) 0.12742(17) 0.4215(2) 0.0532(8) Uani 1 1 d . . . . .
H27A H 0.786665 0.091969 0.412294 0.064 Uiso 1 1 calc R U . . .
H27B H 0.774850 0.167198 0.443641 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6591(3) 0.14752(17) 0.3461(2) 0.0518(8) Uani 1 1 d . . . . .
H28A H 0.622738 0.106697 0.320688 0.062 Uiso 1 1 calc R U . . .
H28B H 0.710093 0.167675 0.312465 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5655(2) 0.19849(15) 0.35853(17) 0.0410(6) Uani 1 1 d . . . . .
H29A H 0.517895 0.209122 0.309245 0.049 Uiso 1 1 calc R U . . .
H29B H 0.601948 0.240959 0.379581 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2529(2) 0.17545(15) 0.4604(2) 0.0493(8) Uani 1 1 d . . . . .
H30 H 0.265374 0.191751 0.514150 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1348(2) 0.19867(18) 0.4379(3) 0.0717(13) Uani 1 1 d . . . . .
H31A H 0.117069 0.195997 0.381817 0.086 Uiso 1 1 calc R U . . .
H31B H 0.131155 0.246991 0.451996 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0428(2) 0.16222(16) 0.4702(2) 0.0594(10) Uani 1 1 d . . . . .
H32A H 0.032149 0.184865 0.518348 0.071 Uiso 1 1 calc R U . . .
H32B H -0.030034 0.167646 0.434731 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0598(3) 0.09047(19) 0.4858(3) 0.0799(14) Uani 1 1 d . . . . .
H33A H 0.026819 0.065161 0.439608 0.096 Uiso 1 1 calc R U . . .
H33B H 0.014678 0.077977 0.526534 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1784(3) 0.06744(16) 0.5084(2) 0.0526(8) Uani 1 1 d . . . . .
H34A H 0.181731 0.018740 0.495902 0.063 Uiso 1 1 calc R U . . .
H34B H 0.196804 0.071585 0.564328 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2711(3) 0.10300(16) 0.4740(2) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.345146 0.096782 0.507938 0.070 Uiso 1 1 calc R U . . .
H35B H 0.278409 0.080896 0.424976 0.070 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 P2 2.3031(7) . ?
Pd P1 2.3116(8) . ?
Pd Cl1 2.3509(9) . ?
Pd Cl2 2.3516(7) . ?
Fe C1 2.000(3) . ?
Fe C6 2.014(3) . ?
Fe C5 2.019(3) . ?
Fe C2 2.027(3) . ?
Fe C10 2.027(3) . ?
Fe C7 2.036(3) . ?
Fe C9 2.056(3) . ?
Fe C4 2.058(3) . ?
Fe C8 2.063(3) . ?
Fe C3 2.066(3) . ?
P1 C12 1.857(3) . ?
P1 C18A 1.871(6) . ?
P1 C18 1.888(5) . ?
P1 C11 1.900(3) . ?
P2 C6 1.805(3) . ?
P2 C24 1.853(3) . ?
P2 C30 1.860(3) . ?
O1 C11 1.218(3) . ?
C1 C5 1.434(4) . ?
C1 C11 1.448(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.430(4) . ?
C6 C10 1.445(4) . ?
C7 C8 1.415(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.527(5) . ?
C12 C17 1.539(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.541(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.533(8) . ?
C18 C19 1.55(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.51(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.60(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18A C23A 1.515(10) . ?
C18A C19A 1.53(3) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.56(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.501(16) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.41(3) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.56(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 C29 1.530(4) . ?
C24 C25 1.537(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.533(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.457(4) . ?
C30 C35 1.462(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.483(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.453(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.462(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.499(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd P1 107.66(2) . . ?
P2 Pd Cl1 81.29(3) . . ?
P1 Pd Cl1 168.95(3) . . ?
P2 Pd Cl2 168.52(3) . . ?
P1 Pd Cl2 83.62(3) . . ?
Cl1 Pd Cl2 87.76(3) . . ?
C1 Fe C6 119.95(11) . . ?
C1 Fe C5 41.82(11) . . ?
C6 Fe C5 106.78(11) . . ?
C1 Fe C2 42.16(11) . . ?
C6 Fe C2 156.70(12) . . ?
C5 Fe C2 69.88(11) . . ?
C1 Fe C10 156.92(12) . . ?
C6 Fe C10 41.90(10) . . ?
C5 Fe C10 120.88(13) . . ?
C2 Fe C10 159.69(12) . . ?
C1 Fe C7 107.19(11) . . ?
C6 Fe C7 41.36(10) . . ?
C5 Fe C7 125.81(11) . . ?
C2 Fe C7 120.88(13) . . ?
C10 Fe C7 68.82(12) . . ?
C1 Fe C9 160.88(14) . . ?
C6 Fe C9 69.25(11) . . ?
C5 Fe C9 156.07(15) . . ?
C2 Fe C9 123.22(12) . . ?
C10 Fe C9 40.45(13) . . ?
C7 Fe C9 67.65(14) . . ?
C1 Fe C4 69.33(12) . . ?
C6 Fe C4 125.16(12) . . ?
C5 Fe C4 40.90(11) . . ?
C2 Fe C4 68.20(13) . . ?
C10 Fe C4 107.63(13) . . ?
C7 Fe C4 163.34(12) . . ?
C9 Fe C4 120.93(15) . . ?
C1 Fe C8 124.71(13) . . ?
C6 Fe C8 69.10(11) . . ?
C5 Fe C8 162.92(14) . . ?
C2 Fe C8 106.99(13) . . ?
C10 Fe C8 67.86(14) . . ?
C7 Fe C8 40.38(12) . . ?
C9 Fe C8 39.59(15) . . ?
C4 Fe C8 154.87(14) . . ?
C1 Fe C3 69.06(12) . . ?
C6 Fe C3 161.73(13) . . ?
C5 Fe C3 68.44(12) . . ?
C2 Fe C3 40.11(14) . . ?
C10 Fe C3 124.14(13) . . ?
C7 Fe C3 155.55(13) . . ?
C9 Fe C3 107.55(13) . . ?
C4 Fe C3 39.91(13) . . ?
C8 Fe C3 120.63(14) . . ?
C12 P1 C18A 105.0(2) . . ?
C12 P1 C18 105.59(18) . . ?
C12 P1 C11 98.56(13) . . ?
C18A P1 C11 112.4(3) . . ?
C18 P1 C11 92.0(2) . . ?
C12 P1 Pd 114.68(10) . . ?
C18A P1 Pd 97.3(3) . . ?
C18 P1 Pd 114.6(2) . . ?
C11 P1 Pd 127.56(8) . . ?
C6 P2 C24 100.84(12) . . ?
C6 P2 C30 103.37(15) . . ?
C24 P2 C30 108.16(13) . . ?
C6 P2 Pd 123.03(8) . . ?
C24 P2 Pd 111.05(9) . . ?
C30 P2 Pd 109.32(11) . . ?
C5 C1 C11 127.2(2) . . ?
C5 C1 C2 107.0(3) . . ?
C11 C1 C2 123.1(3) . . ?
C5 C1 Fe 69.83(15) . . ?
C11 C1 Fe 110.95(18) . . ?
C2 C1 Fe 69.92(15) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe 71.46(17) . . ?
C1 C2 Fe 67.91(15) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 Fe 68.44(18) . . ?
C4 C3 Fe 69.73(17) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe C3 H3 128.0 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe 70.36(19) . . ?
C5 C4 Fe 68.10(16) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.3 . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe 71.00(17) . . ?
C1 C5 Fe 68.35(14) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 106.0(2) . . ?
C7 C6 P2 125.4(2) . . ?
C10 C6 P2 128.4(2) . . ?
C7 C6 Fe 70.13(16) . . ?
C10 C6 Fe 69.54(15) . . ?
P2 C6 Fe 128.69(13) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe 70.83(19) . . ?
C6 C7 Fe 68.51(15) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe 69.9(2) . . ?
C7 C8 Fe 68.79(16) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 127.0 . . ?
C8 C9 C10 108.9(3) . . ?
C8 C9 Fe 70.48(17) . . ?
C10 C9 Fe 68.70(17) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe 70.85(17) . . ?
C6 C10 Fe 68.56(15) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.2 . . ?
O1 C11 C1 121.6(3) . . ?
O1 C11 P1 117.2(2) . . ?
C1 C11 P1 121.03(18) . . ?
C13 C12 C17 110.7(3) . . ?
C13 C12 P1 114.5(2) . . ?
C17 C12 P1 113.3(2) . . ?
C13 C12 H12 105.9 . . ?
C17 C12 H12 105.9 . . ?
P1 C12 H12 105.9 . . ?
C12 C13 C14 109.4(3) . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 110.9(3) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.6(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.7(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 109.3(3) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 C19 109.1(9) . . ?
C23 C18 P1 114.7(4) . . ?
C19 C18 P1 109.1(8) . . ?
C23 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
P1 C18 H18 107.9 . . ?
C20 C19 C18 111.5(12) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.9(10) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 111.5(9) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.2(11) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C18 112.1(10) . . ?
C22 C23 H23A 109.2 . . ?
C18 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C18 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23A C18A C19A 110.9(9) . . ?
C23A C18A P1 116.1(5) . . ?
C19A C18A P1 108.6(10) . . ?
C23A C18A H18A 106.9 . . ?
C19A C18A H18A 106.9 . . ?
P1 C18A H18A 106.9 . . ?
C18A C19A C20A 109.9(15) . . ?
C18A C19A H19C 109.7 . . ?
C20A C19A H19C 109.7 . . ?
C18A C19A H19D 109.7 . . ?
C20A C19A H19D 109.7 . . ?
H19C C19A H19D 108.2 . . ?
C21A C20A C19A 108.9(10) . . ?
C21A C20A H20C 109.9 . . ?
C19A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
C19A C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
C22A C21A C20A 111.0(12) . . ?
C22A C21A H21C 109.4 . . ?
C20A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
C20A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
C21A C22A C23A 115.7(16) . . ?
C21A C22A H22C 108.3 . . ?
C23A C22A H22C 108.3 . . ?
C21A C22A H22D 108.3 . . ?
C23A C22A H22D 108.3 . . ?
H22C C22A H22D 107.4 . . ?
C18A C23A C22A 108.3(10) . . ?
C18A C23A H23C 110.0 . . ?
C22A C23A H23C 110.0 . . ?
C18A C23A H23D 110.0 . . ?
C22A C23A H23D 110.0 . . ?
H23C C23A H23D 108.4 . . ?
C29 C24 C25 109.4(2) . . ?
C29 C24 P2 112.08(19) . . ?
C25 C24 P2 113.47(18) . . ?
C29 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
P2 C24 H24 107.2 . . ?
C26 C25 C24 110.2(2) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.6(3) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 110.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 110.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C35 117.6(3) . . ?
C31 C30 P2 115.2(2) . . ?
C35 C30 P2 119.7(2) . . ?
C31 C30 H30 99.2 . . ?
C35 C30 H30 99.2 . . ?
P2 C30 H30 99.2 . . ?
C30 C31 C32 117.2(3) . . ?
C30 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 117.0(3) . . ?
C32 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C32 C33 H33B 108.0 . . ?
C34 C33 H33B 108.0 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 117.3(3) . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.2 . . ?
C30 C35 C34 115.5(3) . . ?
C30 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C30 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_pv329_sq
_database_code_depnum_ccdc_archive 'CCDC 2177224'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Cl2 Fe O P2 Pd, C H Cl3'
_chemical_formula_sum            'C36 H41 Cl5 Fe O P2 Pd'
_chemical_formula_weight         891.13

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

_space_group_crystal_system      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                   10.4175(6)
_cell_length_b                   14.4351(7)
_cell_length_c                   14.8759(8)
_cell_angle_alpha                62.941(2)
_cell_angle_beta                 83.906(2)
_cell_angle_gamma                82.033(2)
_cell_volume                     1970.55(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9032
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.272
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38683
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9067
_reflns_number_gt                8449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+1.0938P] 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         9067
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.60288(2) 0.29213(2) 0.39137(2) 0.01104(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43805(3) 0.25074(3) 0.51919(3) 0.02139(8) Uani 1 1 d . . . . .
Cl2 Cl 0.43918(3) 0.35748(3) 0.27538(3) 0.01807(7) Uani 1 1 d . . . . .
Fe Fe 0.99814(2) 0.35222(2) 0.42933(2) 0.01337(5) Uani 1 1 d . . . . .
P1 P 0.74641(3) 0.32783(3) 0.25311(3) 0.01200(7) Uani 1 1 d . . . . .
P2 P 0.72993(3) 0.21984(3) 0.52824(3) 0.01163(7) Uani 1 1 d . . . . .
O1 O 1.00326(10) 0.31342(8) 0.20532(8) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.95243(13) 0.42440(11) 0.28426(10) 0.0158(3) Uani 1 1 d . . . . .
C2 C 1.08220(15) 0.44300(12) 0.29317(11) 0.0209(3) Uani 1 1 d . . . . .
H2 H 1.159730 0.424053 0.262962 0.025 Uiso 1 1 calc R U . . .
C3 C 1.07241(16) 0.49479(12) 0.35537(12) 0.0241(3) Uani 1 1 d . . . . .
H3 H 1.143075 0.516316 0.374147 0.029 Uiso 1 1 calc R U . . .
C4 C 0.93990(15) 0.50925(11) 0.38504(11) 0.0206(3) Uani 1 1 d . . . . .
H4 H 0.907186 0.542281 0.426534 0.025 Uiso 1 1 calc R U . . .
C5 C 0.86485(14) 0.46608(11) 0.34227(10) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.773325 0.464740 0.350254 0.019 Uiso 1 1 calc R U . . .
C6 C 0.90158(13) 0.22997(10) 0.52461(10) 0.0133(3) Uani 1 1 d . . . . .
C7 C 1.00335(13) 0.19656(11) 0.46921(11) 0.0155(3) Uani 1 1 d . . . . .
H7 H 0.992020 0.165795 0.426481 0.019 Uiso 1 1 calc R U . . .
C8 C 1.12361(14) 0.21743(12) 0.48932(11) 0.0182(3) Uani 1 1 d . . . . .
H8 H 1.206392 0.204038 0.461549 0.022 Uiso 1 1 calc R U . . .
C9 C 1.09883(14) 0.26185(12) 0.55820(11) 0.0182(3) Uani 1 1 d . . . . .
H9 H 1.162449 0.282759 0.584567 0.022 Uiso 1 1 calc R U . . .
C10 C 0.96286(13) 0.26973(11) 0.58099(10) 0.0153(3) Uani 1 1 d . . . . .
H10 H 0.919937 0.296347 0.625311 0.018 Uiso 1 1 calc R U . . .
C11 C 0.92240(13) 0.35279(11) 0.24676(10) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.69509(13) 0.44692(11) 0.13796(10) 0.0154(3) Uani 1 1 d . . . . .
H12 H 0.611551 0.433902 0.120328 0.018 Uiso 1 1 calc R U . . .
C13 C 0.66516(14) 0.54562(11) 0.15349(11) 0.0183(3) Uani 1 1 d . . . . .
H13A H 0.746437 0.567085 0.163818 0.022 Uiso 1 1 calc R U . . .
H13B H 0.606578 0.531418 0.214241 0.022 Uiso 1 1 calc R U . . .
C14 C 0.60035(16) 0.63344(12) 0.06008(12) 0.0257(3) Uani 1 1 d . . . . .
H14A H 0.516294 0.613400 0.052901 0.031 Uiso 1 1 calc R U . . .
H14B H 0.582844 0.697966 0.069088 0.031 Uiso 1 1 calc R U . . .
C15 C 0.68620(17) 0.65483(13) -0.03535(12) 0.0304(4) Uani 1 1 d . . . . .
H15A H 0.638808 0.707436 -0.094794 0.036 Uiso 1 1 calc R U . . .
H15B H 0.764955 0.684286 -0.032090 0.036 Uiso 1 1 calc R U . . .
C16 C 0.72597(18) 0.55627(14) -0.04842(12) 0.0308(4) Uani 1 1 d . . . . .
H16A H 0.787971 0.572172 -0.107543 0.037 Uiso 1 1 calc R U . . .
H16B H 0.648469 0.532829 -0.062028 0.037 Uiso 1 1 calc R U . . .
C17 C 0.78878(16) 0.46810(13) 0.04516(11) 0.0239(3) Uani 1 1 d . . . . .
H17A H 0.871000 0.488225 0.055572 0.029 Uiso 1 1 calc R U . . .
H17B H 0.808801 0.403979 0.035623 0.029 Uiso 1 1 calc R U . . .
C18 C 0.76457(14) 0.22050(11) 0.21622(11) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.839539 0.232725 0.165635 0.021 Uiso 1 1 calc R U . . .
C19 C 0.64525(17) 0.21773(14) 0.16571(15) 0.0304(4) Uani 1 1 d . . . . .
H19A H 0.568206 0.208741 0.212894 0.037 Uiso 1 1 calc R U . . .
H19B H 0.628981 0.284978 0.104716 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6653(2) 0.12803(16) 0.13587(17) 0.0413(5) Uani 1 1 d . . . . .
H20A H 0.585321 0.125646 0.106796 0.050 Uiso 1 1 calc R U . . .
H20B H 0.736662 0.140932 0.083378 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6978(2) 0.02345(15) 0.22641(18) 0.0433(5) Uani 1 1 d . . . . .
H21A H 0.713798 -0.032600 0.204481 0.052 Uiso 1 1 calc R U . . .
H21B H 0.623600 0.007455 0.276680 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8184(2) 0.02696(14) 0.27471(16) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.893836 0.038268 0.225761 0.046 Uiso 1 1 calc R U . . .
H22B H 0.837543 -0.040827 0.334505 0.046 Uiso 1 1 calc R U . . .
C23 C 0.79770(19) 0.11493(12) 0.30683(13) 0.0284(4) Uani 1 1 d . . . . .
H23A H 0.877481 0.117075 0.336261 0.034 Uiso 1 1 calc R U . . .
H23B H 0.726208 0.101057 0.359317 0.034 Uiso 1 1 calc R U . . .
C24 C 0.72715(13) 0.07851(10) 0.59723(10) 0.0143(3) Uani 1 1 d . . . . .
C25 C 0.63690(14) 0.02737(12) 0.57804(11) 0.0194(3) Uani 1 1 d . . . . .
H25 H 0.572187 0.066715 0.530774 0.023 Uiso 1 1 calc R U . . .
C26 C 0.64172(16) -0.08120(12) 0.62812(12) 0.0230(3) Uani 1 1 d . . . . .
H26 H 0.580727 -0.115715 0.614331 0.028 Uiso 1 1 calc R U . . .
C27 C 0.73448(16) -0.13903(11) 0.69767(11) 0.0219(3) Uani 1 1 d . . . . .
H27 H 0.737000 -0.213092 0.731723 0.026 Uiso 1 1 calc R U . . .
C28 C 0.82388(15) -0.08919(12) 0.71783(12) 0.0222(3) Uani 1 1 d . . . . .
H28 H 0.887033 -0.128997 0.766337 0.027 Uiso 1 1 calc R U . . .
C29 C 0.82127(14) 0.01903(11) 0.66716(11) 0.0193(3) Uani 1 1 d . . . . .
H29 H 0.883951 0.052818 0.680163 0.023 Uiso 1 1 calc R U . . .
C30 C 0.67406(13) 0.27788(11) 0.61362(11) 0.0159(3) Uani 1 1 d . . . . .
C31 C 0.67887(17) 0.22002(13) 0.71782(12) 0.0274(4) Uani 1 1 d . . . . .
H31 H 0.698075 0.146194 0.746989 0.033 Uiso 1 1 calc R U . . .
C32 C 0.65553(19) 0.27035(16) 0.77934(13) 0.0356(4) Uani 1 1 d . . . . .
H32 H 0.658943 0.230612 0.850572 0.043 Uiso 1 1 calc R U . . .
C33 C 0.62734(16) 0.37789(15) 0.73766(14) 0.0307(4) Uani 1 1 d . . . . .
H33 H 0.614374 0.411958 0.780015 0.037 Uiso 1 1 calc R U . . .
C34 C 0.61811(14) 0.43560(13) 0.63429(13) 0.0236(3) Uani 1 1 d . . . . .
H34 H 0.595907 0.509105 0.605670 0.028 Uiso 1 1 calc R U . . .
C35 C 0.64140(14) 0.38575(12) 0.57233(12) 0.0184(3) Uani 1 1 d . . . . .
H35 H 0.635018 0.425484 0.501315 0.022 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 P2 2.2896(4) . ?
Pd P1 2.3083(4) . ?
Pd Cl2 2.3396(4) . ?
Pd Cl1 2.3405(4) . ?
Fe C1 2.0011(14) . ?
Fe C6 2.0122(13) . ?
Fe C2 2.0281(15) . ?
Fe C5 2.0296(14) . ?
Fe C10 2.0357(14) . ?
Fe C7 2.0406(14) . ?
Fe C3 2.0603(15) . ?
Fe C9 2.0614(14) . ?
Fe C8 2.0624(14) . ?
Fe C4 2.0701(15) . ?
P1 C18 1.8458(14) . ?
P1 C12 1.8536(14) . ?
P1 C11 1.9015(14) . ?
P2 C6 1.8073(14) . ?
P2 C24 1.8224(14) . ?
P2 C30 1.8249(14) . ?
O1 C11 1.2200(17) . ?
C1 C2 1.445(2) . ?
C1 C5 1.4464(19) . ?
C1 C11 1.459(2) . ?
C2 C3 1.419(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4388(18) . ?
C6 C10 1.4470(19) . ?
C7 C8 1.420(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4222(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.530(2) . ?
C12 C17 1.538(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.534(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.531(2) . ?
C18 C19 1.533(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.532(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.397(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.389(2) . ?
C30 C35 1.395(2) . ?
C31 C32 1.390(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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
P2 Pd P1 105.140(13) . . ?
P2 Pd Cl2 168.723(13) . . ?
P1 Pd Cl2 86.067(13) . . ?
P2 Pd Cl1 81.407(13) . . ?
P1 Pd Cl1 172.077(13) . . ?
Cl2 Pd Cl1 87.322(14) . . ?
C1 Fe C6 117.90(6) . . ?
C1 Fe C2 42.03(6) . . ?
C6 Fe C2 153.19(6) . . ?
C1 Fe C5 42.05(6) . . ?
C6 Fe C5 107.09(6) . . ?
C2 Fe C5 70.12(6) . . ?
C1 Fe C10 155.28(6) . . ?
C6 Fe C10 41.88(5) . . ?
C2 Fe C10 162.27(6) . . ?
C5 Fe C10 120.82(6) . . ?
C1 Fe C7 104.85(6) . . ?
C6 Fe C7 41.58(5) . . ?
C2 Fe C7 117.23(6) . . ?
C5 Fe C7 125.75(6) . . ?
C10 Fe C7 69.39(6) . . ?
C1 Fe C3 69.22(6) . . ?
C6 Fe C3 164.84(6) . . ?
C2 Fe C3 40.61(6) . . ?
C5 Fe C3 68.48(6) . . ?
C10 Fe C3 126.81(6) . . ?
C7 Fe C3 152.76(6) . . ?
C1 Fe C9 161.25(6) . . ?
C6 Fe C9 69.36(6) . . ?
C2 Fe C9 124.11(6) . . ?
C5 Fe C9 155.86(6) . . ?
C10 Fe C9 40.62(5) . . ?
C7 Fe C9 68.31(6) . . ?
C3 Fe C9 108.40(6) . . ?
C1 Fe C8 123.37(6) . . ?
C6 Fe C8 69.32(6) . . ?
C2 Fe C8 105.03(6) . . ?
C5 Fe C8 162.59(6) . . ?
C10 Fe C8 68.61(6) . . ?
C7 Fe C8 40.49(5) . . ?
C3 Fe C8 119.32(6) . . ?
C9 Fe C8 40.36(6) . . ?
C1 Fe C4 69.21(6) . . ?
C6 Fe C4 127.26(6) . . ?
C2 Fe C4 68.68(6) . . ?
C5 Fe C4 40.40(6) . . ?
C10 Fe C4 109.61(6) . . ?
C7 Fe C4 164.37(6) . . ?
C3 Fe C4 40.24(6) . . ?
C9 Fe C4 121.76(6) . . ?
C8 Fe C4 154.79(6) . . ?
C18 P1 C12 105.07(6) . . ?
C18 P1 C11 101.11(6) . . ?
C12 P1 C11 97.69(6) . . ?
C18 P1 Pd 110.59(5) . . ?
C12 P1 Pd 114.33(5) . . ?
C11 P1 Pd 125.56(4) . . ?
C6 P2 C24 100.47(6) . . ?
C6 P2 C30 98.41(6) . . ?
C24 P2 C30 109.00(6) . . ?
C6 P2 Pd 125.66(5) . . ?
C24 P2 Pd 112.12(5) . . ?
C30 P2 Pd 109.65(5) . . ?
C2 C1 C5 107.43(12) . . ?
C2 C1 C11 124.51(13) . . ?
C5 C1 C11 126.19(12) . . ?
C2 C1 Fe 69.99(8) . . ?
C5 C1 Fe 70.03(8) . . ?
C11 C1 Fe 113.18(10) . . ?
C3 C2 C1 107.34(13) . . ?
C3 C2 Fe 70.91(9) . . ?
C1 C2 Fe 67.99(8) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 109.01(13) . . ?
C2 C3 Fe 68.48(8) . . ?
C4 C3 Fe 70.25(8) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe C3 H3 127.4 . . ?
C5 C4 C3 108.43(14) . . ?
C5 C4 Fe 68.26(8) . . ?
C3 C4 Fe 69.51(9) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 128.0 . . ?
C4 C5 C1 107.79(13) . . ?
C4 C5 Fe 71.33(9) . . ?
C1 C5 Fe 67.92(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 107.04(12) . . ?
C7 C6 P2 127.04(11) . . ?
C10 C6 P2 125.88(10) . . ?
C7 C6 Fe 70.27(8) . . ?
C10 C6 Fe 69.93(8) . . ?
P2 C6 Fe 126.80(7) . . ?
C8 C7 C6 108.33(12) . . ?
C8 C7 Fe 70.58(8) . . ?
C6 C7 Fe 68.15(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 127.0 . . ?
C7 C8 C9 108.25(12) . . ?
C7 C8 Fe 68.93(8) . . ?
C9 C8 Fe 69.79(8) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 127.0 . . ?
C10 C9 C8 108.58(12) . . ?
C10 C9 Fe 68.72(8) . . ?
C8 C9 Fe 69.86(8) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe C9 H9 127.3 . . ?
C9 C10 C6 107.79(12) . . ?
C9 C10 Fe 70.66(8) . . ?
C6 C10 Fe 68.19(8) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.6 . . ?
O1 C11 C1 123.27(13) . . ?
O1 C11 P1 118.04(11) . . ?
C1 C11 P1 118.51(10) . . ?
C13 C12 C17 109.90(12) . . ?
C13 C12 P1 114.02(10) . . ?
C17 C12 P1 114.05(10) . . ?
C13 C12 H12 106.1 . . ?
C17 C12 H12 106.1 . . ?
P1 C12 H12 106.1 . . ?
C12 C13 C14 109.13(12) . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 111.20(13) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.82(14) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.97(14) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 109.27(13) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 C19 110.69(13) . . ?
C23 C18 P1 110.95(10) . . ?
C19 C18 P1 112.92(10) . . ?
C23 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
P1 C18 H18 107.3 . . ?
C20 C19 C18 110.98(14) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.36(17) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 110.11(16) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 110.75(16) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C18 110.63(14) . . ?
C22 C23 H23A 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C29 C24 C25 118.96(13) . . ?
C29 C24 P2 119.52(11) . . ?
C25 C24 P2 121.44(11) . . ?
C26 C25 C24 120.04(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.45(14) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.03(14) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.03(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.47(14) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C35 119.28(14) . . ?
C31 C30 P2 121.70(11) . . ?
C35 C30 P2 118.51(11) . . ?
C30 C31 C32 119.87(16) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.56(16) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.88(15) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.82(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.52(14) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.063


####################################################################### 
# 
# 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_pv273
_database_code_depnum_ccdc_archive 'CCDC 2177225'
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Cl2 Fe O P2 Pd, C2 H4 Cl2'
_chemical_formula_sum            'C37 H44 Cl4 Fe O P2 Pd'
_chemical_formula_weight         870.71

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

_space_group_crystal_system      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                   10.3654(6)
_cell_length_b                   11.5653(7)
_cell_length_c                   16.7030(11)
_cell_angle_alpha                99.203(2)
_cell_angle_beta                 94.117(2)
_cell_angle_gamma                113.043(2)
_cell_volume                     1798.84(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             888

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            40823
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8278
_reflns_number_gt                7645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+1.5238P] 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         8278
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.24853(2) 0.20531(2) 0.72841(2) 0.00807(4) Uani 1 1 d . . . . .
Fe Fe 0.68516(2) 0.50901(2) 0.70377(2) 0.01034(5) Uani 1 1 d . . . . .
P1 P 0.26719(4) 0.37796(4) 0.66978(2) 0.00898(8) Uani 1 1 d . . . . .
P2 P 0.47342(4) 0.21264(4) 0.75130(2) 0.00847(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17749(4) 0.01549(4) 0.77848(2) 0.01371(8) Uani 1 1 d . . . . .
Cl2 Cl 0.00744(4) 0.16988(4) 0.71021(2) 0.01440(8) Uani 1 1 d . . . . .
O1 O 0.40225(13) 0.50883(12) 0.55849(7) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.54806(17) 0.58810(15) 0.68681(10) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.68074(17) 0.66221(15) 0.66153(11) 0.0161(3) Uani 1 1 d . . . . .
H2 H 0.694426 0.677910 0.608004 0.019 Uiso 1 1 calc R U . . .
C3 C 0.78675(18) 0.70722(16) 0.73098(12) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.884451 0.758706 0.732038 0.023 Uiso 1 1 calc R U . . .
C4 C 0.72288(18) 0.66267(16) 0.79895(11) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.770641 0.679309 0.852989 0.023 Uiso 1 1 calc R U . . .
C5 C 0.57498(17) 0.58876(15) 0.77228(10) 0.0145(3) Uani 1 1 d . . . . .
H5 H 0.506848 0.547562 0.805121 0.017 Uiso 1 1 calc R U . . .
C6 C 0.61367(16) 0.31969(14) 0.70663(9) 0.0103(3) Uani 1 1 d . . . . .
C7 C 0.60006(17) 0.33689(15) 0.62346(10) 0.0118(3) Uani 1 1 d . . . . .
H7 H 0.514128 0.303534 0.586292 0.014 Uiso 1 1 calc R U . . .
C8 C 0.73690(17) 0.41225(16) 0.60623(10) 0.0149(3) Uani 1 1 d . . . . .
H8 H 0.758050 0.438422 0.555896 0.018 Uiso 1 1 calc R U . . .
C9 C 0.83615(17) 0.44141(16) 0.67748(11) 0.0156(3) Uani 1 1 d . . . . .
H9 H 0.935427 0.490587 0.682909 0.019 Uiso 1 1 calc R U . . .
C10 C 0.76250(17) 0.38492(15) 0.73929(10) 0.0135(3) Uani 1 1 d . . . . .
H10 H 0.803991 0.389295 0.792899 0.016 Uiso 1 1 calc R U . . .
C11 C 0.42105(16) 0.50244(15) 0.62974(10) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.21464(16) 0.49448(14) 0.73049(9) 0.0106(3) Uani 1 1 d . . . . .
C13 C 0.15355(17) 0.47135(16) 0.80130(10) 0.0134(3) Uani 1 1 d . . . . .
H13 H 0.137319 0.393056 0.818562 0.016 Uiso 1 1 calc R U . . .
C14 C 0.11631(18) 0.56214(17) 0.84672(10) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.072957 0.544630 0.894175 0.021 Uiso 1 1 calc R U . . .
C15 C 0.14186(18) 0.67804(17) 0.82340(11) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.116705 0.739931 0.854901 0.022 Uiso 1 1 calc R U . . .
C16 C 0.20436(18) 0.70309(16) 0.75380(11) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.222536 0.782523 0.737701 0.021 Uiso 1 1 calc R U . . .
C17 C 0.24050(17) 0.61202(15) 0.70751(10) 0.0138(3) Uani 1 1 d . . . . .
H17 H 0.283123 0.629731 0.659855 0.017 Uiso 1 1 calc R U . . .
C18 C 0.15009(16) 0.30837(15) 0.57245(9) 0.0112(3) Uani 1 1 d . . . . .
C19 C 0.06278(18) 0.36230(16) 0.54256(10) 0.0165(3) Uani 1 1 d . . . . .
H19 H 0.060851 0.437551 0.573999 0.020 Uiso 1 1 calc R U . . .
C20 C -0.02181(19) 0.30568(18) 0.46643(11) 0.0217(4) Uani 1 1 d . . . . .
H20 H -0.081682 0.342332 0.446047 0.026 Uiso 1 1 calc R U . . .
C21 C -0.01906(19) 0.19635(18) 0.42035(11) 0.0220(4) Uani 1 1 d . . . . .
H21 H -0.076920 0.158295 0.368416 0.026 Uiso 1 1 calc R U . . .
C22 C 0.06762(19) 0.14214(17) 0.44959(11) 0.0205(4) Uani 1 1 d . . . . .
H22 H 0.069269 0.066977 0.417841 0.025 Uiso 1 1 calc R U . . .
C24 C 0.54914(17) 0.24816(15) 0.86065(9) 0.0126(3) Uani 1 1 d . . . . .
H24 H 0.650572 0.261262 0.861883 0.015 Uiso 1 1 calc R U . . .
C23 C 0.15238(18) 0.19810(16) 0.52565(10) 0.0163(3) Uani 1 1 d . . . . .
H23 H 0.212031 0.161063 0.545778 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4807(2) 0.14023(18) 0.90700(10) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.378724 0.121399 0.905644 0.026 Uiso 1 1 calc R U . . .
H25B H 0.488840 0.061359 0.879676 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5531(2) 0.17891(19) 0.99633(10) 0.0234(4) Uani 1 1 d . . . . .
H26A H 0.505664 0.109245 1.025599 0.028 Uiso 1 1 calc R U . . .
H26B H 0.653371 0.191445 0.997762 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5461(2) 0.3019(2) 1.03917(11) 0.0284(4) Uani 1 1 d . . . . .
H27A H 0.593614 0.325639 1.096611 0.034 Uiso 1 1 calc R U . . .
H27B H 0.445910 0.288497 1.039947 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6185(2) 0.4097(2) 0.99468(11) 0.0277(4) Uani 1 1 d . . . . .
H28A H 0.720134 0.426568 0.997221 0.033 Uiso 1 1 calc R U . . .
H28B H 0.611772 0.488999 1.022440 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5502(2) 0.37522(18) 0.90482(11) 0.0233(4) Uani 1 1 d . . . . .
H29A H 0.451724 0.368405 0.902264 0.028 Uiso 1 1 calc R U . . .
H29B H 0.603479 0.444489 0.876628 0.028 Uiso 1 1 calc R U . . .
C30 C 0.47626(16) 0.05711(14) 0.70671(9) 0.0104(3) Uani 1 1 d . . . . .
H30 H 0.414588 -0.008146 0.735872 0.012 Uiso 1 1 calc R U . . .
C31 C 0.41267(17) 0.01450(15) 0.61579(9) 0.0123(3) Uani 1 1 d . . . . .
H31A H 0.314952 0.009852 0.609541 0.015 Uiso 1 1 calc R U . . .
H31B H 0.469697 0.078483 0.585186 0.015 Uiso 1 1 calc R U . . .
C32 C 0.41009(18) -0.11686(15) 0.58015(10) 0.0152(3) Uani 1 1 d . . . . .
H32A H 0.343669 -0.182461 0.606269 0.018 Uiso 1 1 calc R U . . .
H32B H 0.374899 -0.139709 0.520615 0.018 Uiso 1 1 calc R U . . .
C33 C 0.55629(19) -0.11802(17) 0.59362(10) 0.0182(3) Uani 1 1 d . . . . .
H33A H 0.619838 -0.060409 0.561808 0.022 Uiso 1 1 calc R U . . .
H33B H 0.549020 -0.205932 0.573385 0.022 Uiso 1 1 calc R U . . .
C34 C 0.61969(19) -0.07420(16) 0.68443(11) 0.0173(3) Uani 1 1 d . . . . .
H34A H 0.561558 -0.136841 0.715480 0.021 Uiso 1 1 calc R U . . .
H34B H 0.716692 -0.071238 0.690992 0.021 Uiso 1 1 calc R U . . .
C35 C 0.62515(17) 0.05837(16) 0.71915(10) 0.0150(3) Uani 1 1 d . . . . .
H35A H 0.689525 0.122482 0.691245 0.018 Uiso 1 1 calc R U . . .
H35B H 0.662938 0.083322 0.778382 0.018 Uiso 1 1 calc R U . . .
C1S C 0.0389(3) 0.1786(2) 0.93371(14) 0.0381(5) Uani 1 1 d . . . . .
H1S1 H 0.096976 0.206824 0.890250 0.046 Uiso 1 1 calc R U . A 1
H1S2 H 0.096823 0.154866 0.972260 0.046 Uiso 1 1 calc R U . A 1
Cl1D Cl 0.0307(4) 0.3103(3) 0.9851(2) 0.0476(3) Uani 0.286(2) 1 d . . P B 1
Cl1S Cl -0.03599(15) 0.30081(9) 0.95278(8) 0.0476(3) Uani 0.714(2) 1 d . . P B
2
C2S C -0.0801(2) 0.0566(2) 0.89331(15) 0.0358(5) Uani 1 1 d . . . . .
H2S1 H -0.042400 -0.007662 0.873780 0.043 Uiso 1 1 calc R U . . .
H2S2 H -0.128762 0.070470 0.844892 0.043 Uiso 1 1 calc R U . . .
Cl2S Cl -0.20431(9) -0.00438(8) 0.95970(7) 0.0806(3) 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 P2 2.3008(4) . ?
Pd P1 2.3096(4) . ?
Pd Cl1 2.3390(4) . ?
Pd Cl2 2.3569(4) . ?
Fe C1 1.9948(16) . ?
Fe C2 2.0243(17) . ?
Fe C6 2.0283(15) . ?
Fe C5 2.0346(16) . ?
Fe C7 2.0350(15) . ?
Fe C10 2.0393(16) . ?
Fe C9 2.0494(16) . ?
Fe C8 2.0507(16) . ?
Fe C3 2.0685(17) . ?
Fe C4 2.0741(17) . ?
P1 C18 1.8159(16) . ?
P1 C12 1.8324(16) . ?
P1 C11 1.9306(16) . ?
P2 C6 1.8014(16) . ?
P2 C30 1.8459(15) . ?
P2 C24 1.8500(16) . ?
O1 C11 1.211(2) . ?
C1 C5 1.433(2) . ?
C1 C2 1.442(2) . ?
C1 C11 1.456(2) . ?
C2 C3 1.414(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(2) . ?
C6 C10 1.443(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.396(2) . ?
C12 C17 1.401(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C24 C29 1.531(2) . ?
C24 C25 1.535(2) . ?
C24 H24 1.0000 . ?
C23 H23 0.9500 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(2) . ?
C30 C35 1.536(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1S C2S 1.477(3) . ?
C1S Cl1D 1.661(3) . ?
C1S Cl1S 1.858(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.769(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd P1 106.765(15) . . ?
P2 Pd Cl1 85.231(14) . . ?
P1 Pd Cl1 167.668(14) . . ?
P2 Pd Cl2 172.057(14) . . ?
P1 Pd Cl2 81.101(14) . . ?
Cl1 Pd Cl2 86.859(14) . . ?
C1 Fe C2 42.06(6) . . ?
C1 Fe C6 120.15(6) . . ?
C2 Fe C6 154.40(7) . . ?
C1 Fe C5 41.65(7) . . ?
C2 Fe C5 69.92(7) . . ?
C6 Fe C5 109.41(7) . . ?
C1 Fe C7 104.66(7) . . ?
C2 Fe C7 116.81(7) . . ?
C6 Fe C7 41.49(6) . . ?
C5 Fe C7 125.60(7) . . ?
C1 Fe C10 158.32(7) . . ?
C2 Fe C10 159.52(7) . . ?
C6 Fe C10 41.56(6) . . ?
C5 Fe C10 124.22(7) . . ?
C7 Fe C10 69.13(6) . . ?
C1 Fe C9 158.14(7) . . ?
C2 Fe C9 120.93(7) . . ?
C6 Fe C9 69.31(6) . . ?
C5 Fe C9 158.60(7) . . ?
C7 Fe C9 68.49(6) . . ?
C10 Fe C9 40.62(7) . . ?
C1 Fe C8 120.99(7) . . ?
C2 Fe C8 102.42(7) . . ?
C6 Fe C8 69.46(6) . . ?
C5 Fe C8 160.59(7) . . ?
C7 Fe C8 40.77(6) . . ?
C10 Fe C8 68.62(7) . . ?
C9 Fe C8 40.49(7) . . ?
C1 Fe C3 69.05(7) . . ?
C2 Fe C3 40.41(7) . . ?
C6 Fe C3 164.77(7) . . ?
C5 Fe C3 68.52(7) . . ?
C7 Fe C3 152.19(7) . . ?
C10 Fe C3 126.14(7) . . ?
C9 Fe C3 106.81(7) . . ?
C8 Fe C3 117.78(7) . . ?
C1 Fe C4 68.95(7) . . ?
C2 Fe C4 68.41(7) . . ?
C6 Fe C4 128.66(7) . . ?
C5 Fe C4 40.60(7) . . ?
C7 Fe C4 164.69(7) . . ?
C10 Fe C4 111.40(7) . . ?
C9 Fe C4 122.55(7) . . ?
C8 Fe C4 154.49(7) . . ?
C3 Fe C4 40.13(7) . . ?
C18 P1 C12 109.26(7) . . ?
C18 P1 C11 96.63(7) . . ?
C12 P1 C11 96.05(7) . . ?
C18 P1 Pd 105.07(5) . . ?
C12 P1 Pd 114.44(5) . . ?
C11 P1 Pd 133.04(5) . . ?
C6 P2 C30 100.52(7) . . ?
C6 P2 C24 103.69(7) . . ?
C30 P2 C24 105.55(7) . . ?
C6 P2 Pd 119.65(5) . . ?
C30 P2 Pd 110.91(5) . . ?
C24 P2 Pd 114.79(5) . . ?
C5 C1 C2 107.97(14) . . ?
C5 C1 C11 126.54(15) . . ?
C2 C1 C11 123.66(15) . . ?
C5 C1 Fe 70.66(9) . . ?
C2 C1 Fe 70.06(9) . . ?
C11 C1 Fe 112.80(11) . . ?
C3 C2 C1 107.51(15) . . ?
C3 C2 Fe 71.48(10) . . ?
C1 C2 Fe 67.88(9) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 108.70(15) . . ?
C2 C3 Fe 68.11(9) . . ?
C4 C3 Fe 70.14(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 127.7 . . ?
C3 C4 C5 108.44(16) . . ?
C3 C4 Fe 69.72(10) . . ?
C5 C4 Fe 68.21(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.9 . . ?
C4 C5 C1 107.38(15) . . ?
C4 C5 Fe 71.19(9) . . ?
C1 C5 Fe 67.69(9) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 106.62(13) . . ?
C7 C6 P2 124.51(12) . . ?
C10 C6 P2 128.00(12) . . ?
C7 C6 Fe 69.50(9) . . ?
C10 C6 Fe 69.63(9) . . ?
P2 C6 Fe 133.91(8) . . ?
C8 C7 C6 108.56(14) . . ?
C8 C7 Fe 70.21(9) . . ?
C6 C7 Fe 69.00(9) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 107.95(14) . . ?
C9 C8 Fe 69.70(9) . . ?
C7 C8 Fe 69.02(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 108.66(14) . . ?
C8 C9 Fe 69.81(9) . . ?
C10 C9 Fe 69.31(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.20(14) . . ?
C9 C10 Fe 70.07(9) . . ?
C6 C10 Fe 68.81(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.8 . . ?
O1 C11 C1 123.67(15) . . ?
O1 C11 P1 117.08(12) . . ?
C1 C11 P1 119.13(12) . . ?
C13 C12 C17 118.60(14) . . ?
C13 C12 P1 121.64(12) . . ?
C17 C12 P1 119.72(12) . . ?
C14 C13 C12 120.41(15) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.60(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.61(15) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.10(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.67(15) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 119.60(15) . . ?
C19 C18 P1 122.80(12) . . ?
C23 C18 P1 117.58(12) . . ?
C18 C19 C20 119.81(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.30(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.27(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.76(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C29 C24 C25 111.35(14) . . ?
C29 C24 P2 110.37(11) . . ?
C25 C24 P2 115.12(11) . . ?
C29 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
P2 C24 H24 106.5 . . ?
C22 C23 C18 120.26(16) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C26 C25 C24 110.71(14) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.73(16) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 109.99(15) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 111.28(17) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C24 C29 C28 111.34(15) . . ?
C24 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 110.92(13) . . ?
C31 C30 P2 110.97(11) . . ?
C35 C30 P2 112.70(10) . . ?
C31 C30 H30 107.3 . . ?
C35 C30 H30 107.3 . . ?
P2 C30 H30 107.3 . . ?
C32 C31 C30 110.64(13) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 111.83(13) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 111.23(14) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.95(14) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C30 110.29(13) . . ?
C34 C35 H35A 109.6 . . ?
C30 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C30 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C2S C1S Cl1D 127.8(2) . . ?
C2S C1S Cl1S 106.55(18) . . ?
C2S C1S H1S1 105.3 . . ?
Cl1D C1S H1S1 105.3 . . ?
C2S C1S H1S2 105.3 . . ?
Cl1D C1S H1S2 105.3 . . ?
H1S1 C1S H1S2 106.0 . . ?
C1S C2S Cl2S 112.36(17) . . ?
C1S C2S H2S1 109.1 . . ?
Cl2S C2S H2S1 109.1 . . ?
C1S C2S H2S2 109.1 . . ?
Cl2S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.9 . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.068

