# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Katrin Niedermann'
_publ_contact_author_email       niedermann@inorg.chem.ethz.ch
loop_
_publ_author_name
J.F.Buergler
A.Togni

data_JB226_3
_database_code_depnum_ccdc_archive 'CCDC 793469'
#TrackingRef '- Compound_3a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C23 H27 F3 Fe P2'
_chemical_formula_sum            'C23 H27 F3 Fe P2'
_chemical_formula_weight         478.24
_chemical_absolute_configuration rm

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4

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

_cell_length_a                   10.743(3)
_cell_length_b                   8.260(3)
_cell_length_c                   13.016(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.417(6)
_cell_angle_gamma                90.00
_cell_volume                     1067.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2420
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.77

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11024
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.49
_reflns_number_total             5342
_reflns_number_gt                4231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(16)
_refine_ls_number_reflns         5342
_refine_ls_number_parameters     263
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22817(4) 0.72338(5) -0.03195(4) 0.01587(11) Uani 1 1 d . . .
P1 P 0.46561(8) 0.77180(9) 0.23192(7) 0.01624(19) Uani 1 1 d . . .
P2 P 0.40304(8) 0.55712(10) 0.30273(7) 0.01598(19) Uani 1 1 d . . .
F1 F 0.66980(18) 0.5557(2) 0.25348(16) 0.0256(5) Uani 1 1 d . . .
F2 F 0.70622(16) 0.7174(3) 0.39208(13) 0.0247(4) Uani 1 1 d . . .
F3 F 0.71727(18) 0.8050(2) 0.23973(16) 0.0294(5) Uani 1 1 d . . .
C1 C 0.3257(3) 0.5392(4) 0.0755(3) 0.0151(7) Uani 1 1 d . . .
C2 C 0.4092(3) 0.6810(3) 0.0954(2) 0.0138(7) Uani 1 1 d . . .
C3 C 0.4274(3) 0.7189(5) -0.0047(2) 0.0188(6) Uani 1 1 d . . .
H3 H 0.4783 0.8068 -0.0152 0.023 Uiso 1 1 calc R . .
C4 C 0.3565(3) 0.6030(4) -0.0856(3) 0.0180(8) Uani 1 1 d . . .
H4 H 0.3522 0.5995 -0.1599 0.022 Uiso 1 1 calc R . .
C5 C 0.2929(3) 0.4926(4) -0.0376(3) 0.0171(7) Uani 1 1 d . . .
H5 H 0.2382 0.4033 -0.0742 0.021 Uiso 1 1 calc R . .
C6 C 0.0464(3) 0.7689(4) -0.0220(3) 0.0207(8) Uani 1 1 d . . .
H6 H 0.0096 0.7130 0.0236 0.025 Uiso 1 1 calc R . .
C7 C 0.1292(3) 0.9087(4) 0.0080(3) 0.0205(8) Uani 1 1 d . . .
H7 H 0.1574 0.9633 0.0774 0.025 Uiso 1 1 calc R . .
C8 C 0.1627(3) 0.9528(4) -0.0841(3) 0.0248(8) Uani 1 1 d . . .
H8 H 0.2165 1.0424 -0.0873 0.030 Uiso 1 1 calc R . .
C9 C 0.1016(3) 0.8392(4) -0.1697(3) 0.0238(8) Uani 1 1 d . . .
H9 H 0.1085 0.8381 -0.2403 0.029 Uiso 1 1 calc R . .
C10 C 0.0288(3) 0.7279(5) -0.1324(3) 0.0238(7) Uani 1 1 d . . .
H10 H -0.0234 0.6402 -0.1742 0.029 Uiso 1 1 calc R . .
C11 C 0.2948(3) 0.4602(4) 0.1669(3) 0.0177(7) Uani 1 1 d . . .
H11 H 0.1976 0.4762 0.1535 0.021 Uiso 1 1 calc R . .
C12 C 0.3270(3) 0.2780(4) 0.1733(3) 0.0251(8) Uani 1 1 d . . .
H12A H 0.2725 0.2263 0.1026 0.038 Uiso 1 1 calc R . .
H12B H 0.3062 0.2289 0.2335 0.038 Uiso 1 1 calc R . .
H12C H 0.4227 0.2627 0.1880 0.038 Uiso 1 1 calc R . .
C13 C 0.6466(3) 0.7068(5) 0.2808(2) 0.0186(7) Uani 1 1 d . . .
C14 C 0.2863(3) 0.6432(4) 0.3630(3) 0.0164(7) Uani 1 1 d . . .
C15 C 0.3739(3) 0.7368(5) 0.4681(2) 0.0251(8) Uani 1 1 d . . .
H15A H 0.4462 0.6654 0.5170 0.030 Uiso 1 1 calc R . .
H15B H 0.4165 0.8305 0.4470 0.030 Uiso 1 1 calc R . .
C16 C 0.2876(3) 0.7960(5) 0.5304(3) 0.0322(10) Uani 1 1 d . . .
H16 H 0.3451 0.8576 0.5979 0.039 Uiso 1 1 calc R . .
C17 C 0.1767(4) 0.9061(5) 0.4549(3) 0.0324(10) Uani 1 1 d . . .
H17A H 0.2172 1.0006 0.4325 0.039 Uiso 1 1 calc R . .
H17B H 0.1214 0.9463 0.4954 0.039 Uiso 1 1 calc R . .
C18 C 0.0878(3) 0.8124(4) 0.3516(3) 0.0241(8) Uani 1 1 d . . .
H18 H 0.0146 0.8846 0.3023 0.029 Uiso 1 1 calc R . .
C19 C 0.1739(3) 0.7529(4) 0.2890(3) 0.0205(8) Uani 1 1 d . . .
H19A H 0.1167 0.6927 0.2218 0.025 Uiso 1 1 calc R . .
H19B H 0.2133 0.8469 0.2650 0.025 Uiso 1 1 calc R . .
C20 C 0.2229(3) 0.4967(4) 0.3997(3) 0.0199(8) Uani 1 1 d . . .
H20A H 0.1666 0.4337 0.3336 0.024 Uiso 1 1 calc R . .
H20B H 0.2950 0.4249 0.4485 0.024 Uiso 1 1 calc R . .
C21 C 0.1364(3) 0.5564(5) 0.4620(3) 0.0251(8) Uani 1 1 d . . .
H21 H 0.0953 0.4616 0.4851 0.030 Uiso 1 1 calc R . .
C22 C 0.2257(4) 0.6505(5) 0.5653(3) 0.0331(10) Uani 1 1 d . . .
H22A H 0.1712 0.6876 0.6073 0.040 Uiso 1 1 calc R . .
H22B H 0.2980 0.5791 0.6143 0.040 Uiso 1 1 calc R . .
C23 C 0.0258(3) 0.6667(4) 0.3875(3) 0.0220(8) Uani 1 1 d . . .
H23A H -0.0302 0.7047 0.4280 0.026 Uiso 1 1 calc R . .
H23B H -0.0328 0.6061 0.3211 0.026 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0167(2) 0.0120(2) 0.0180(2) 0.0007(2) 0.00557(18) 0.0012(2)
P1 0.0152(4) 0.0147(5) 0.0190(4) -0.0009(4) 0.0067(4) -0.0005(3)
P2 0.0150(4) 0.0164(4) 0.0177(5) 0.0004(4) 0.0075(4) 0.0005(4)
F1 0.0236(11) 0.0262(11) 0.0291(11) 0.0016(10) 0.0122(9) 0.0063(10)
F2 0.0211(9) 0.0319(10) 0.0180(9) 0.0021(11) 0.0039(7) -0.0031(11)
F3 0.0198(11) 0.0352(13) 0.0339(12) 0.0157(10) 0.0112(10) -0.0030(9)
C1 0.0138(15) 0.0110(16) 0.0196(17) 0.0001(14) 0.0055(14) 0.0036(13)
C2 0.0116(15) 0.0117(18) 0.0179(17) 0.0008(13) 0.0055(13) -0.0008(12)
C3 0.0175(15) 0.0159(15) 0.0223(16) 0.0028(18) 0.0069(13) -0.0008(17)
C4 0.0178(18) 0.0242(19) 0.0131(17) 0.0012(15) 0.0069(14) 0.0018(14)
C5 0.0181(17) 0.0129(16) 0.0204(18) -0.0028(14) 0.0075(15) 0.0029(13)
C6 0.0159(16) 0.0226(19) 0.0241(18) 0.0045(15) 0.0081(14) 0.0048(14)
C7 0.0228(19) 0.0157(18) 0.023(2) -0.0017(15) 0.0084(16) 0.0030(15)
C8 0.030(2) 0.0139(18) 0.026(2) 0.0090(16) 0.0061(17) 0.0060(16)
C9 0.026(2) 0.0246(19) 0.0176(19) 0.0062(16) 0.0045(16) 0.0117(16)
C10 0.0184(16) 0.0199(16) 0.0283(18) -0.001(2) 0.0036(14) 0.0000(18)
C11 0.0146(16) 0.0187(17) 0.0217(19) 0.0025(15) 0.0091(15) 0.0002(14)
C12 0.0318(19) 0.0175(17) 0.028(2) 0.0015(16) 0.0130(16) 0.0001(16)
C13 0.0194(15) 0.0170(18) 0.0191(17) 0.0042(16) 0.0070(13) -0.0019(16)
C14 0.0172(17) 0.0199(18) 0.0141(17) -0.0048(14) 0.0080(14) -0.0009(14)
C15 0.0190(15) 0.032(2) 0.0263(18) -0.0154(19) 0.0111(14) -0.0099(18)
C16 0.0221(19) 0.049(2) 0.027(2) -0.023(2) 0.0104(17) -0.0098(19)
C17 0.032(2) 0.027(2) 0.049(3) -0.019(2) 0.028(2) -0.0103(18)
C18 0.0231(19) 0.0198(19) 0.033(2) -0.0038(16) 0.0154(17) 0.0008(15)
C19 0.0240(17) 0.016(2) 0.0260(18) 0.0006(15) 0.0148(14) 0.0016(14)
C20 0.0175(17) 0.0221(18) 0.0191(19) 0.0022(15) 0.0060(15) 0.0037(14)
C21 0.0247(19) 0.029(2) 0.025(2) -0.0008(18) 0.0136(17) -0.0066(18)
C22 0.028(2) 0.055(3) 0.021(2) -0.0052(19) 0.0147(18) 0.0014(19)
C23 0.0171(17) 0.0237(19) 0.027(2) -0.0079(15) 0.0104(16) -0.0024(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 2.028(3) . ?
Fe1 C9 2.030(3) . ?
Fe1 C3 2.032(3) . ?
Fe1 C6 2.040(3) . ?
Fe1 C7 2.040(3) . ?
Fe1 C10 2.040(3) . ?
Fe1 C5 2.041(3) . ?
Fe1 C8 2.045(3) . ?
Fe1 C2 2.048(3) . ?
Fe1 C1 2.062(3) . ?
P1 C2 1.808(3) . ?
P1 C13 1.878(3) . ?
P1 P2 2.2178(12) . ?
P2 C14 1.856(3) . ?
P2 C11 1.885(3) . ?
F1 C13 1.347(4) . ?
F2 C13 1.344(3) . ?
F3 C13 1.353(4) . ?
C1 C5 1.430(4) . ?
C1 C2 1.437(4) . ?
C1 C11 1.500(4) . ?
C2 C3 1.424(4) . ?
C3 C4 1.412(4) . ?
C4 C5 1.420(4) . ?
C6 C10 1.417(4) . ?
C6 C7 1.418(4) . ?
C7 C8 1.423(4) . ?
C8 C9 1.412(5) . ?
C9 C10 1.408(5) . ?
C11 C12 1.539(4) . ?
C14 C19 1.523(4) . ?
C14 C15 1.541(4) . ?
C14 C20 1.551(4) . ?
C15 C16 1.526(4) . ?
C16 C17 1.523(5) . ?
C16 C22 1.524(5) . ?
C17 C18 1.529(5) . ?
C18 C19 1.528(4) . ?
C18 C23 1.532(4) . ?
C20 C21 1.529(4) . ?
C21 C23 1.518(5) . ?
C21 C22 1.532(5) . ?

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
C4 Fe1 C9 103.96(13) . . ?
C4 Fe1 C3 40.70(13) . . ?
C9 Fe1 C3 117.95(13) . . ?
C4 Fe1 C6 154.83(13) . . ?
C9 Fe1 C6 68.54(13) . . ?
C3 Fe1 C6 164.16(13) . . ?
C4 Fe1 C7 160.75(13) . . ?
C9 Fe1 C7 68.45(14) . . ?
C3 Fe1 C7 125.84(14) . . ?
C6 Fe1 C7 40.67(13) . . ?
C4 Fe1 C10 118.27(13) . . ?
C9 Fe1 C10 40.47(14) . . ?
C3 Fe1 C10 152.93(12) . . ?
C6 Fe1 C10 40.64(12) . . ?
C7 Fe1 C10 68.16(14) . . ?
C4 Fe1 C5 40.84(12) . . ?
C9 Fe1 C5 122.10(13) . . ?
C3 Fe1 C5 68.80(14) . . ?
C6 Fe1 C5 121.49(13) . . ?
C7 Fe1 C5 158.12(13) . . ?
C10 Fe1 C5 106.44(15) . . ?
C4 Fe1 C8 122.20(14) . . ?
C9 Fe1 C8 40.56(13) . . ?
C3 Fe1 C8 106.30(15) . . ?
C6 Fe1 C8 68.52(14) . . ?
C7 Fe1 C8 40.78(13) . . ?
C10 Fe1 C8 68.06(15) . . ?
C5 Fe1 C8 158.86(13) . . ?
C4 Fe1 C2 68.55(12) . . ?
C9 Fe1 C2 154.83(13) . . ?
C3 Fe1 C2 40.86(11) . . ?
C6 Fe1 C2 128.08(12) . . ?
C7 Fe1 C2 110.39(13) . . ?
C10 Fe1 C2 164.32(13) . . ?
C5 Fe1 C2 68.76(12) . . ?
C8 Fe1 C2 121.81(13) . . ?
C4 Fe1 C1 68.63(12) . . ?
C9 Fe1 C1 160.58(13) . . ?
C3 Fe1 C1 68.86(13) . . ?
C6 Fe1 C1 110.13(13) . . ?
C7 Fe1 C1 124.06(13) . . ?
C10 Fe1 C1 125.88(14) . . ?
C5 Fe1 C1 40.80(12) . . ?
C8 Fe1 C1 158.48(13) . . ?
C2 Fe1 C1 40.94(11) . . ?
C2 P1 C13 97.48(14) . . ?
C2 P1 P2 92.04(10) . . ?
C13 P1 P2 93.97(11) . . ?
C14 P2 C11 106.55(14) . . ?
C14 P2 P1 103.30(11) . . ?
C11 P2 P1 97.25(11) . . ?
C5 C1 C2 107.2(3) . . ?
C5 C1 C11 131.1(3) . . ?
C2 C1 C11 121.6(3) . . ?
C5 C1 Fe1 68.79(18) . . ?
C2 C1 Fe1 68.98(17) . . ?
C11 C1 Fe1 130.5(2) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 P1 134.2(2) . . ?
C1 C2 P1 117.8(2) . . ?
C3 C2 Fe1 68.98(16) . . ?
C1 C2 Fe1 70.08(17) . . ?
P1 C2 Fe1 125.71(15) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 69.52(17) . . ?
C2 C3 Fe1 70.16(16) . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 Fe1 69.79(18) . . ?
C5 C4 Fe1 70.04(18) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Fe1 69.12(18) . . ?
C1 C5 Fe1 70.41(18) . . ?
C10 C6 C7 107.5(3) . . ?
C10 C6 Fe1 69.70(17) . . ?
C7 C6 Fe1 69.68(18) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 Fe1 69.65(18) . . ?
C8 C7 Fe1 69.78(19) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 Fe1 69.14(19) . . ?
C7 C8 Fe1 69.44(19) . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 Fe1 70.18(19) . . ?
C8 C9 Fe1 70.30(19) . . ?
C9 C10 C6 108.4(3) . . ?
C9 C10 Fe1 69.35(18) . . ?
C6 C10 Fe1 69.66(17) . . ?
C1 C11 C12 110.8(3) . . ?
C1 C11 P2 108.4(2) . . ?
C12 C11 P2 108.6(2) . . ?
F2 C13 F1 106.5(3) . . ?
F2 C13 F3 106.1(2) . . ?
F1 C13 F3 105.2(2) . . ?
F2 C13 P1 110.7(2) . . ?
F1 C13 P1 116.6(2) . . ?
F3 C13 P1 111.1(2) . . ?
C19 C14 C15 109.3(3) . . ?
C19 C14 C20 108.9(2) . . ?
C15 C14 C20 108.0(3) . . ?
C19 C14 P2 117.5(2) . . ?
C15 C14 P2 106.6(2) . . ?
C20 C14 P2 106.2(2) . . ?
C16 C15 C14 110.1(2) . . ?
C17 C16 C22 109.9(3) . . ?
C17 C16 C15 109.4(3) . . ?
C22 C16 C15 109.2(3) . . ?
C16 C17 C18 109.7(3) . . ?
C19 C18 C17 109.2(3) . . ?
C19 C18 C23 109.4(3) . . ?
C17 C18 C23 109.1(3) . . ?
C14 C19 C18 110.5(3) . . ?
C21 C20 C14 109.8(3) . . ?
C23 C21 C20 109.9(3) . . ?
C23 C21 C22 109.3(3) . . ?
C20 C21 C22 109.0(3) . . ?
C16 C22 C21 109.7(3) . . ?
C21 C23 C18 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 P2 C14 -123.66(14) . . . . ?
C13 P1 P2 C14 138.69(14) . . . . ?
C2 P1 P2 C11 -14.68(14) . . . . ?
C13 P1 P2 C11 -112.33(14) . . . . ?
C4 Fe1 C1 C5 -37.82(18) . . . . ?
C9 Fe1 C1 C5 32.8(5) . . . . ?
C3 Fe1 C1 C5 -81.64(19) . . . . ?
C6 Fe1 C1 C5 115.26(19) . . . . ?
C7 Fe1 C1 C5 158.60(18) . . . . ?
C10 Fe1 C1 C5 72.3(2) . . . . ?
C8 Fe1 C1 C5 -162.4(3) . . . . ?
C2 Fe1 C1 C5 -119.3(3) . . . . ?
C4 Fe1 C1 C2 81.48(19) . . . . ?
C9 Fe1 C1 C2 152.1(4) . . . . ?
C3 Fe1 C1 C2 37.66(18) . . . . ?
C6 Fe1 C1 C2 -125.44(18) . . . . ?
C7 Fe1 C1 C2 -82.1(2) . . . . ?
C10 Fe1 C1 C2 -168.36(18) . . . . ?
C5 Fe1 C1 C2 119.3(3) . . . . ?
C8 Fe1 C1 C2 -43.1(4) . . . . ?
C4 Fe1 C1 C11 -164.3(3) . . . . ?
C9 Fe1 C1 C11 -93.7(5) . . . . ?
C3 Fe1 C1 C11 151.8(3) . . . . ?
C6 Fe1 C1 C11 -11.3(3) . . . . ?
C7 Fe1 C1 C11 32.1(3) . . . . ?
C10 Fe1 C1 C11 -54.2(3) . . . . ?
C5 Fe1 C1 C11 -126.5(4) . . . . ?
C8 Fe1 C1 C11 71.1(5) . . . . ?
C2 Fe1 C1 C11 114.2(4) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
C11 C1 C2 C3 175.7(3) . . . . ?
Fe1 C1 C2 C3 -58.7(2) . . . . ?
C5 C1 C2 P1 179.0(2) . . . . ?
C11 C1 C2 P1 -4.8(4) . . . . ?
Fe1 C1 C2 P1 120.7(2) . . . . ?
C5 C1 C2 Fe1 58.3(2) . . . . ?
C11 C1 C2 Fe1 -125.5(3) . . . . ?
C13 P1 C2 C3 -73.4(3) . . . . ?
P2 P1 C2 C3 -167.7(3) . . . . ?
C13 P1 C2 C1 107.3(2) . . . . ?
P2 P1 C2 C1 13.1(2) . . . . ?
C13 P1 C2 Fe1 -168.11(18) . . . . ?
P2 P1 C2 Fe1 97.61(17) . . . . ?
C4 Fe1 C2 C3 37.7(2) . . . . ?
C9 Fe1 C2 C3 -39.2(4) . . . . ?
C6 Fe1 C2 C3 -164.2(2) . . . . ?
C7 Fe1 C2 C3 -121.7(2) . . . . ?
C10 Fe1 C2 C3 156.6(5) . . . . ?
C5 Fe1 C2 C3 81.7(2) . . . . ?
C8 Fe1 C2 C3 -77.7(2) . . . . ?
C1 Fe1 C2 C3 119.4(3) . . . . ?
C4 Fe1 C2 C1 -81.68(19) . . . . ?
C9 Fe1 C2 C1 -158.6(3) . . . . ?
C3 Fe1 C2 C1 -119.4(3) . . . . ?
C6 Fe1 C2 C1 76.4(2) . . . . ?
C7 Fe1 C2 C1 118.90(18) . . . . ?
C10 Fe1 C2 C1 37.2(6) . . . . ?
C5 Fe1 C2 C1 -37.69(17) . . . . ?
C8 Fe1 C2 C1 162.85(19) . . . . ?
C4 Fe1 C2 P1 167.7(2) . . . . ?
C9 Fe1 C2 P1 90.9(3) . . . . ?
C3 Fe1 C2 P1 130.0(3) . . . . ?
C6 Fe1 C2 P1 -34.2(3) . . . . ?
C7 Fe1 C2 P1 8.3(2) . . . . ?
C10 Fe1 C2 P1 -73.4(5) . . . . ?
C5 Fe1 C2 P1 -148.3(2) . . . . ?
C8 Fe1 C2 P1 52.3(2) . . . . ?
C1 Fe1 C2 P1 -110.6(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
P1 C2 C3 C4 -179.3(2) . . . . ?
Fe1 C2 C3 C4 -59.4(2) . . . . ?
C1 C2 C3 Fe1 59.4(2) . . . . ?
P1 C2 C3 Fe1 -119.9(3) . . . . ?
C9 Fe1 C3 C4 -78.6(2) . . . . ?
C6 Fe1 C3 C4 170.8(5) . . . . ?
C7 Fe1 C3 C4 -161.12(19) . . . . ?
C10 Fe1 C3 C4 -47.2(4) . . . . ?
C5 Fe1 C3 C4 37.49(19) . . . . ?
C8 Fe1 C3 C4 -120.8(2) . . . . ?
C2 Fe1 C3 C4 119.1(3) . . . . ?
C1 Fe1 C3 C4 81.4(2) . . . . ?
C4 Fe1 C3 C2 -119.1(3) . . . . ?
C9 Fe1 C3 C2 162.30(19) . . . . ?
C6 Fe1 C3 C2 51.6(6) . . . . ?
C7 Fe1 C3 C2 79.7(2) . . . . ?
C10 Fe1 C3 C2 -166.4(3) . . . . ?
C5 Fe1 C3 C2 -81.6(2) . . . . ?
C8 Fe1 C3 C2 120.1(2) . . . . ?
C1 Fe1 C3 C2 -37.74(18) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
Fe1 C3 C4 C5 -59.4(2) . . . . ?
C2 C3 C4 Fe1 59.8(2) . . . . ?
C9 Fe1 C4 C3 116.9(2) . . . . ?
C6 Fe1 C4 C3 -174.1(3) . . . . ?
C7 Fe1 C4 C3 52.7(5) . . . . ?
C10 Fe1 C4 C3 157.7(2) . . . . ?
C5 Fe1 C4 C3 -119.8(3) . . . . ?
C8 Fe1 C4 C3 77.1(2) . . . . ?
C2 Fe1 C4 C3 -37.88(18) . . . . ?
C1 Fe1 C4 C3 -82.0(2) . . . . ?
C9 Fe1 C4 C5 -123.4(2) . . . . ?
C3 Fe1 C4 C5 119.8(3) . . . . ?
C6 Fe1 C4 C5 -54.3(4) . . . . ?
C7 Fe1 C4 C5 172.5(4) . . . . ?
C10 Fe1 C4 C5 -82.5(2) . . . . ?
C8 Fe1 C4 C5 -163.13(19) . . . . ?
C2 Fe1 C4 C5 81.92(19) . . . . ?
C1 Fe1 C4 C5 37.79(18) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
Fe1 C4 C5 C1 -59.9(2) . . . . ?
C3 C4 C5 Fe1 59.3(2) . . . . ?
C2 C1 C5 C4 0.6(3) . . . . ?
C11 C1 C5 C4 -175.0(3) . . . . ?
Fe1 C1 C5 C4 59.1(2) . . . . ?
C2 C1 C5 Fe1 -58.5(2) . . . . ?
C11 C1 C5 Fe1 125.9(3) . . . . ?
C9 Fe1 C5 C4 73.1(2) . . . . ?
C3 Fe1 C5 C4 -37.37(18) . . . . ?
C6 Fe1 C5 C4 156.11(18) . . . . ?
C7 Fe1 C5 C4 -173.4(3) . . . . ?
C10 Fe1 C5 C4 114.4(2) . . . . ?
C8 Fe1 C5 C4 42.9(5) . . . . ?
C2 Fe1 C5 C4 -81.35(19) . . . . ?
C1 Fe1 C5 C4 -119.2(3) . . . . ?
C4 Fe1 C5 C1 119.2(3) . . . . ?
C9 Fe1 C5 C1 -167.71(18) . . . . ?
C3 Fe1 C5 C1 81.80(18) . . . . ?
C6 Fe1 C5 C1 -84.7(2) . . . . ?
C7 Fe1 C5 C1 -54.2(4) . . . . ?
C10 Fe1 C5 C1 -126.39(18) . . . . ?
C8 Fe1 C5 C1 162.1(4) . . . . ?
C2 Fe1 C5 C1 37.82(17) . . . . ?
C4 Fe1 C6 C10 -39.7(4) . . . . ?
C9 Fe1 C6 C10 37.2(2) . . . . ?
C3 Fe1 C6 C10 154.5(5) . . . . ?
C7 Fe1 C6 C10 118.6(3) . . . . ?
C5 Fe1 C6 C10 -78.2(2) . . . . ?
C8 Fe1 C6 C10 80.9(2) . . . . ?
C2 Fe1 C6 C10 -164.8(2) . . . . ?
C1 Fe1 C6 C10 -122.1(2) . . . . ?
C4 Fe1 C6 C7 -158.4(3) . . . . ?
C9 Fe1 C6 C7 -81.5(2) . . . . ?
C3 Fe1 C6 C7 35.9(6) . . . . ?
C10 Fe1 C6 C7 -118.6(3) . . . . ?
C5 Fe1 C6 C7 163.1(2) . . . . ?
C8 Fe1 C6 C7 -37.7(2) . . . . ?
C2 Fe1 C6 C7 76.5(2) . . . . ?
C1 Fe1 C6 C7 119.3(2) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
Fe1 C6 C7 C8 59.4(2) . . . . ?
C10 C6 C7 Fe1 -59.7(2) . . . . ?
C4 Fe1 C7 C6 151.6(4) . . . . ?
C9 Fe1 C7 C6 81.7(2) . . . . ?
C3 Fe1 C7 C6 -168.62(19) . . . . ?
C10 Fe1 C7 C6 38.0(2) . . . . ?
C5 Fe1 C7 C6 -41.6(5) . . . . ?
C8 Fe1 C7 C6 119.3(3) . . . . ?
C2 Fe1 C7 C6 -125.24(19) . . . . ?
C1 Fe1 C7 C6 -81.4(2) . . . . ?
C4 Fe1 C7 C8 32.3(5) . . . . ?
C9 Fe1 C7 C8 -37.6(2) . . . . ?
C3 Fe1 C7 C8 72.1(2) . . . . ?
C6 Fe1 C7 C8 -119.3(3) . . . . ?
C10 Fe1 C7 C8 -81.3(2) . . . . ?
C5 Fe1 C7 C8 -160.9(3) . . . . ?
C2 Fe1 C7 C8 115.5(2) . . . . ?
C1 Fe1 C7 C8 159.30(19) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
Fe1 C7 C8 C9 58.8(2) . . . . ?
C6 C7 C8 Fe1 -59.3(2) . . . . ?
C4 Fe1 C8 C9 72.7(2) . . . . ?
C3 Fe1 C8 C9 114.2(2) . . . . ?
C6 Fe1 C8 C9 -81.7(2) . . . . ?
C7 Fe1 C8 C9 -119.3(3) . . . . ?
C10 Fe1 C8 C9 -37.77(19) . . . . ?
C5 Fe1 C8 C9 40.9(5) . . . . ?
C2 Fe1 C8 C9 155.93(19) . . . . ?
C1 Fe1 C8 C9 -172.3(3) . . . . ?
C4 Fe1 C8 C7 -167.98(19) . . . . ?
C9 Fe1 C8 C7 119.3(3) . . . . ?
C3 Fe1 C8 C7 -126.5(2) . . . . ?
C6 Fe1 C8 C7 37.65(19) . . . . ?
C10 Fe1 C8 C7 81.5(2) . . . . ?
C5 Fe1 C8 C7 160.3(3) . . . . ?
C2 Fe1 C8 C7 -84.8(2) . . . . ?
C1 Fe1 C8 C7 -53.0(4) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
Fe1 C8 C9 C10 60.1(2) . . . . ?
C7 C8 C9 Fe1 -59.0(2) . . . . ?
C4 Fe1 C9 C10 117.4(2) . . . . ?
C3 Fe1 C9 C10 158.6(2) . . . . ?
C6 Fe1 C9 C10 -37.3(2) . . . . ?
C7 Fe1 C9 C10 -81.2(2) . . . . ?
C5 Fe1 C9 C10 77.3(2) . . . . ?
C8 Fe1 C9 C10 -118.9(3) . . . . ?
C2 Fe1 C9 C10 -173.5(3) . . . . ?
C1 Fe1 C9 C10 52.5(5) . . . . ?
C4 Fe1 C9 C8 -123.6(2) . . . . ?
C3 Fe1 C9 C8 -82.5(2) . . . . ?
C6 Fe1 C9 C8 81.6(2) . . . . ?
C7 Fe1 C9 C8 37.8(2) . . . . ?
C10 Fe1 C9 C8 118.9(3) . . . . ?
C5 Fe1 C9 C8 -163.8(2) . . . . ?
C2 Fe1 C9 C8 -54.6(4) . . . . ?
C1 Fe1 C9 C8 171.5(3) . . . . ?
C8 C9 C10 C6 -1.4(4) . . . . ?
Fe1 C9 C10 C6 58.9(2) . . . . ?
C8 C9 C10 Fe1 -60.2(2) . . . . ?
C7 C6 C10 C9 1.0(4) . . . . ?
Fe1 C6 C10 C9 -58.7(2) . . . . ?
C7 C6 C10 Fe1 59.7(2) . . . . ?
C4 Fe1 C10 C9 -78.0(2) . . . . ?
C3 Fe1 C10 C9 -45.1(4) . . . . ?
C6 Fe1 C10 C9 120.0(3) . . . . ?
C7 Fe1 C10 C9 82.0(2) . . . . ?
C5 Fe1 C10 C9 -120.5(2) . . . . ?
C8 Fe1 C10 C9 37.9(2) . . . . ?
C2 Fe1 C10 C9 169.7(4) . . . . ?
C1 Fe1 C10 C9 -160.99(19) . . . . ?
C4 Fe1 C10 C6 162.03(19) . . . . ?
C9 Fe1 C10 C6 -120.0(3) . . . . ?
C3 Fe1 C10 C6 -165.0(3) . . . . ?
C7 Fe1 C10 C6 -38.0(2) . . . . ?
C5 Fe1 C10 C6 119.5(2) . . . . ?
C8 Fe1 C10 C6 -82.1(2) . . . . ?
C2 Fe1 C10 C6 49.7(6) . . . . ?
C1 Fe1 C10 C6 79.0(2) . . . . ?
C5 C1 C11 C12 47.2(4) . . . . ?
C2 C1 C11 C12 -127.9(3) . . . . ?
Fe1 C1 C11 C12 143.7(3) . . . . ?
C5 C1 C11 P2 166.3(3) . . . . ?
C2 C1 C11 P2 -8.8(4) . . . . ?
Fe1 C1 C11 P2 -97.2(3) . . . . ?
C14 P2 C11 C1 121.0(2) . . . . ?
P1 P2 C11 C1 14.7(2) . . . . ?
C14 P2 C11 C12 -118.6(2) . . . . ?
P1 P2 C11 C12 135.2(2) . . . . ?
C2 P1 C13 F2 -162.2(2) . . . . ?
P2 P1 C13 F2 -69.6(2) . . . . ?
C2 P1 C13 F1 -40.3(2) . . . . ?
P2 P1 C13 F1 52.3(2) . . . . ?
C2 P1 C13 F3 80.1(2) . . . . ?
P2 P1 C13 F3 172.7(2) . . . . ?
C11 P2 C14 C19 -51.6(3) . . . . ?
P1 P2 C14 C19 50.3(2) . . . . ?
C11 P2 C14 C15 -174.6(2) . . . . ?
P1 P2 C14 C15 -72.7(2) . . . . ?
C11 P2 C14 C20 70.4(2) . . . . ?
P1 P2 C14 C20 172.30(18) . . . . ?
C19 C14 C15 C16 58.4(4) . . . . ?
C20 C14 C15 C16 -60.0(4) . . . . ?
P2 C14 C15 C16 -173.7(3) . . . . ?
C14 C15 C16 C17 -59.4(4) . . . . ?
C14 C15 C16 C22 60.9(4) . . . . ?
C22 C16 C17 C18 -59.5(4) . . . . ?
C15 C16 C17 C18 60.3(4) . . . . ?
C16 C17 C18 C19 -60.1(4) . . . . ?
C16 C17 C18 C23 59.4(4) . . . . ?
C15 C14 C19 C18 -58.5(3) . . . . ?
C20 C14 C19 C18 59.3(3) . . . . ?
P2 C14 C19 C18 179.9(2) . . . . ?
C17 C18 C19 C14 59.5(4) . . . . ?
C23 C18 C19 C14 -59.8(3) . . . . ?
C19 C14 C20 C21 -58.8(3) . . . . ?
C15 C14 C20 C21 59.9(3) . . . . ?
P2 C14 C20 C21 173.9(2) . . . . ?
C14 C20 C21 C23 59.3(4) . . . . ?
C14 C20 C21 C22 -60.5(4) . . . . ?
C17 C16 C22 C21 59.3(4) . . . . ?
C15 C16 C22 C21 -60.7(4) . . . . ?
C23 C21 C22 C16 -59.5(4) . . . . ?
C20 C21 C22 C16 60.7(4) . . . . ?
C20 C21 C23 C18 -59.6(4) . . . . ?
C22 C21 C23 C18 60.0(3) . . . . ?
C19 C18 C23 C21 59.4(4) . . . . ?
C17 C18 C23 C21 -60.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.076

# Attachment '- Compound_7b.cif'

data_jb248_1
_database_code_depnum_ccdc_archive 'CCDC 793470'
#TrackingRef '- Compound_7b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C30 H35 Cl2 F3 Fe P2 Pd'
_chemical_formula_sum            'C30 H35 Cl2 F3 Fe P2 Pd'
_chemical_formula_weight         747.67
_chemical_absolute_configuration rm

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19

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

_cell_length_a                   11.184(3)
_cell_length_b                   13.480(4)
_cell_length_c                   19.194(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2893.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.65

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_process_details   SADABS-2004/1

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22536
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0916
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.36
_reflns_number_total             5313
_reflns_number_gt                4660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+9.3084P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         5313
_refine_ls_number_parameters     352
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18652(6) 0.49022(5) 0.77217(3) 0.00870(16) Uani 1 1 d U . .
Fe1 Fe 0.42646(12) 0.62389(10) 0.55674(7) 0.0112(3) Uani 1 1 d U . .
Cl1 Cl -0.00853(19) 0.48581(19) 0.81604(12) 0.0187(5) Uani 1 1 d U . .
Cl2 Cl 0.2221(2) 0.33043(18) 0.81571(13) 0.0176(5) Uani 1 1 d U . .
P1 P 0.3617(2) 0.48423(18) 0.71713(12) 0.0112(5) Uani 1 1 d U . .
P2 P 0.1560(2) 0.65480(18) 0.74450(12) 0.0101(5) Uani 1 1 d U . .
F1 F 0.4617(5) 0.3041(4) 0.7431(3) 0.0217(14) Uani 1 1 d U . .
F2 F 0.3330(5) 0.3039(4) 0.6588(3) 0.0214(13) Uani 1 1 d U . .
F3 F 0.5086(5) 0.3680(4) 0.6445(3) 0.0223(13) Uani 1 1 d U . .
C1 C 0.2933(8) 0.6364(6) 0.6290(4) 0.0055(18) Uani 1 1 d U . .
C2 C 0.3477(8) 0.5396(7) 0.6339(5) 0.013(2) Uani 1 1 d U . .
C3 C 0.3345(7) 0.4948(7) 0.5664(4) 0.0155(19) Uani 1 1 d U . .
H3A H 0.3647 0.4277 0.5528 0.019 Uiso 1 1 calc R . .
C4 C 0.2717(8) 0.5600(7) 0.5229(5) 0.013(2) Uani 1 1 d U . .
H4A H 0.2505 0.5471 0.4731 0.015 Uiso 1 1 calc R . .
C5 C 0.2454(8) 0.6500(7) 0.5607(5) 0.013(2) Uani 1 1 d U . .
H5A H 0.2022 0.7097 0.5427 0.016 Uiso 1 1 calc R . .
C6 C 0.5591(11) 0.7249(9) 0.5724(6) 0.032(3) Uani 1 1 d U . .
H6A H 0.5725 0.7651 0.6155 0.038 Uiso 1 1 calc R . .
C7 C 0.6121(10) 0.6345(10) 0.5564(7) 0.038(3) Uani 1 1 d U . .
H7A H 0.6666 0.5968 0.5881 0.046 Uiso 1 1 calc R . .
C8 C 0.5705(9) 0.6002(7) 0.4918(5) 0.019(2) Uani 1 1 d U . .
H8A H 0.5925 0.5363 0.4687 0.023 Uiso 1 1 calc R . .
C9 C 0.4953(9) 0.6728(8) 0.4652(5) 0.018(2) Uani 1 1 d U . .
H9A H 0.4539 0.6701 0.4190 0.021 Uiso 1 1 calc R . .
C10 C 0.4862(10) 0.7518(8) 0.5144(6) 0.023(2) Uani 1 1 d U . .
H10A H 0.4399 0.8148 0.5086 0.027 Uiso 1 1 calc R . .
C11 C 0.2793(8) 0.7069(6) 0.6901(5) 0.011(2) Uani 1 1 d U . .
H11A H 0.3547 0.7055 0.7180 0.013 Uiso 1 1 calc R . .
C12 C 0.2599(9) 0.8160(7) 0.6621(5) 0.014(2) Uani 1 1 d U . .
H12A H 0.3298 0.8364 0.6348 0.021 Uiso 1 1 calc R . .
H12B H 0.2495 0.8612 0.7016 0.021 Uiso 1 1 calc R . .
H12C H 0.1885 0.8179 0.6326 0.021 Uiso 1 1 calc R . .
C13 C 0.4195(9) 0.3593(7) 0.6903(5) 0.014(2) Uani 1 1 d U . .
C14 C 0.4899(7) 0.5263(6) 0.7682(5) 0.0098(18) Uani 1 1 d U . .
C15 C 0.4813(8) 0.5152(7) 0.8404(4) 0.013(2) Uani 1 1 d U . .
H15A H 0.4090 0.4925 0.8610 0.016 Uiso 1 1 calc R . .
C16 C 0.5784(9) 0.5374(7) 0.8814(5) 0.020(2) Uani 1 1 d U . .
H16A H 0.5740 0.5280 0.9304 0.025 Uiso 1 1 calc R . .
C17 C 0.6833(9) 0.5735(6) 0.8516(5) 0.014(2) Uani 1 1 d U . .
H17A H 0.7503 0.5894 0.8799 0.017 Uiso 1 1 calc R . .
C18 C 0.6882(10) 0.5857(7) 0.7806(5) 0.023(2) Uani 1 1 d U . .
H18A H 0.7593 0.6105 0.7597 0.027 Uiso 1 1 calc R . .
C19 C 0.5914(9) 0.5625(7) 0.7392(5) 0.020(2) Uani 1 1 d U . .
H19A H 0.5959 0.5720 0.6902 0.024 Uiso 1 1 calc R . .
C20 C 0.1311(9) 0.7327(7) 0.8256(5) 0.014(2) Uani 1 1 d U . .
C21 C 0.1792(9) 0.8392(6) 0.8170(5) 0.015(2) Uani 1 1 d U . .
H21A H 0.2658 0.8372 0.8065 0.018 Uiso 1 1 calc R . .
H21B H 0.1380 0.8722 0.7777 0.018 Uiso 1 1 calc R . .
C22 C 0.1577(10) 0.8980(8) 0.8847(5) 0.024(3) Uani 1 1 d U . .
H22A H 0.1888 0.9670 0.8788 0.029 Uiso 1 1 calc R . .
C23 C 0.2218(9) 0.8490(7) 0.9444(5) 0.018(2) Uani 1 1 d U . .
H23A H 0.2094 0.8880 0.9874 0.022 Uiso 1 1 calc R . .
H23B H 0.3087 0.8470 0.9346 0.022 Uiso 1 1 calc R . .
C24 C 0.1751(9) 0.7440(7) 0.9548(5) 0.019(2) Uani 1 1 d U . .
H24A H 0.2174 0.7122 0.9950 0.023 Uiso 1 1 calc R . .
C25 C 0.1975(9) 0.6832(7) 0.8879(4) 0.015(2) Uani 1 1 d U . .
H25A H 0.1681 0.6146 0.8943 0.018 Uiso 1 1 calc R . .
H22B H 0.2843 0.6804 0.8781 0.018 Uiso 1 1 calc R . .
C26 C -0.0048(8) 0.7383(7) 0.8402(5) 0.016(2) Uani 1 1 d U . .
H26A H -0.0383 0.6707 0.8449 0.019 Uiso 1 1 calc R . .
H26B H -0.0460 0.7720 0.8011 0.019 Uiso 1 1 calc R . .
C27 C -0.0243(9) 0.7977(7) 0.9092(5) 0.017(2) Uani 1 1 d U . .
H27A H -0.1118 0.8012 0.9197 0.021 Uiso 1 1 calc R . .
C28 C 0.0242(9) 0.9020(7) 0.8991(5) 0.020(2) Uani 1 1 d U . .
H28A H -0.0172 0.9342 0.8595 0.024 Uiso 1 1 calc R . .
H28B H 0.0091 0.9419 0.9414 0.024 Uiso 1 1 calc R . .
C29 C 0.0400(9) 0.7466(8) 0.9691(5) 0.016(2) Uani 1 1 d U . .
H29A H 0.0094 0.6781 0.9744 0.019 Uiso 1 1 calc R . .
H29B H 0.0244 0.7828 1.0130 0.019 Uiso 1 1 calc R . .
C30 C 0.0242(8) 0.6693(7) 0.6895(5) 0.013(2) Uani 1 1 d U . .
H30A H 0.0130 0.7397 0.6784 0.020 Uiso 1 1 calc R . .
H30B H -0.0463 0.6445 0.7143 0.020 Uiso 1 1 calc R . .
H30C H 0.0351 0.6317 0.6463 0.020 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0065(3) 0.0107(3) 0.0089(3) 0.0022(3) 0.0005(3) 0.0000(3)
Fe1 0.0078(7) 0.0208(7) 0.0051(6) -0.0002(6) 0.0013(5) -0.0007(6)
Cl1 0.0118(11) 0.0236(13) 0.0207(12) 0.0035(11) 0.0031(9) -0.0031(11)
Cl2 0.0115(12) 0.0174(12) 0.0238(12) 0.0068(10) -0.0002(10) -0.0013(9)
P1 0.0093(10) 0.0143(12) 0.0100(11) -0.0025(10) -0.0026(9) 0.0015(10)
P2 0.0057(12) 0.0175(12) 0.0069(11) 0.0000(9) 0.0017(9) 0.0023(9)
F1 0.021(3) 0.019(3) 0.025(3) 0.001(2) -0.004(2) 0.004(2)
F2 0.027(3) 0.015(3) 0.023(3) -0.004(2) -0.002(2) -0.003(2)
F3 0.024(3) 0.022(3) 0.021(3) -0.003(2) 0.008(2) 0.005(2)
C1 0.005(2) 0.0062(19) 0.0053(19) -0.0001(10) 0.0003(10) -0.0002(10)
C2 0.012(4) 0.017(4) 0.011(4) 0.000(3) -0.001(3) -0.003(3)
C3 0.014(4) 0.015(4) 0.017(3) -0.002(3) -0.004(3) 0.000(3)
C4 0.012(2) 0.013(2) 0.013(2) 0.0001(10) -0.0003(10) -0.0006(10)
C5 0.011(4) 0.015(4) 0.013(4) -0.002(3) 0.002(3) -0.004(3)
C6 0.026(4) 0.043(5) 0.027(4) -0.004(4) 0.002(4) -0.015(4)
C7 0.029(5) 0.049(5) 0.038(5) 0.011(4) 0.001(4) -0.003(4)
C8 0.019(2) 0.019(2) 0.020(2) -0.0001(10) 0.0010(10) 0.0000(10)
C9 0.016(4) 0.023(4) 0.014(4) 0.004(3) 0.005(3) -0.005(3)
C10 0.020(4) 0.021(4) 0.027(4) 0.005(3) 0.009(4) -0.002(3)
C11 0.011(4) 0.010(4) 0.011(4) 0.003(3) 0.001(3) 0.001(3)
C12 0.017(4) 0.011(4) 0.014(4) 0.002(3) 0.001(3) 0.000(3)
C13 0.015(4) 0.013(4) 0.014(4) -0.001(3) 0.000(3) 0.004(3)
C14 0.006(3) 0.006(3) 0.017(4) 0.002(3) 0.000(3) -0.003(3)
C15 0.008(3) 0.016(4) 0.016(4) -0.004(3) -0.001(3) 0.003(3)
C16 0.022(4) 0.022(4) 0.017(4) -0.001(3) 0.001(3) 0.006(3)
C17 0.015(4) 0.011(3) 0.017(4) -0.001(3) -0.006(3) 0.001(3)
C18 0.019(4) 0.026(4) 0.022(4) -0.002(3) 0.001(4) -0.001(4)
C19 0.020(4) 0.025(4) 0.015(4) 0.007(3) -0.003(3) 0.000(3)
C20 0.015(4) 0.017(4) 0.011(4) -0.002(3) -0.001(3) 0.000(3)
C21 0.017(4) 0.014(4) 0.015(4) 0.002(3) 0.003(3) -0.001(3)
C22 0.029(5) 0.023(4) 0.021(4) -0.005(3) 0.006(3) -0.002(3)
C23 0.018(4) 0.024(4) 0.012(4) -0.005(3) 0.000(3) -0.001(3)
C24 0.018(4) 0.025(4) 0.013(4) 0.001(3) -0.001(3) -0.001(3)
C25 0.017(4) 0.013(4) 0.014(4) 0.000(3) -0.003(3) 0.000(3)
C26 0.011(4) 0.022(4) 0.014(4) -0.005(3) 0.001(3) -0.001(3)
C27 0.012(4) 0.018(4) 0.021(4) -0.005(3) 0.001(3) -0.004(3)
C28 0.023(4) 0.021(4) 0.018(4) -0.001(3) -0.004(3) 0.004(3)
C29 0.013(4) 0.018(4) 0.017(4) -0.001(3) 0.002(3) -0.003(3)
C30 0.010(4) 0.021(4) 0.008(4) 0.005(3) -0.001(3) 0.000(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.227(2) . ?
Pd1 P2 2.307(3) . ?
Pd1 Cl1 2.339(2) . ?
Pd1 Cl2 2.344(3) . ?
Fe1 C10 2.020(10) . ?
Fe1 C9 2.029(9) . ?
Fe1 C3 2.030(10) . ?
Fe1 C6 2.036(11) . ?
Fe1 C4 2.040(9) . ?
Fe1 C1 2.042(8) . ?
Fe1 C5 2.057(9) . ?
Fe1 C8 2.062(10) . ?
Fe1 C2 2.064(9) . ?
Fe1 C7 2.081(12) . ?
P1 C2 1.771(9) . ?
P1 C14 1.827(9) . ?
P1 C13 1.876(9) . ?
P2 C30 1.824(9) . ?
P2 C11 1.867(9) . ?
P2 C20 1.897(10) . ?
F1 C13 1.343(11) . ?
F2 C13 1.364(11) . ?
F3 C13 1.335(11) . ?
C1 C5 1.429(12) . ?
C1 C2 1.443(12) . ?
C1 C11 1.516(12) . ?
C2 C3 1.436(12) . ?
C3 C4 1.402(13) . ?
C4 C5 1.444(13) . ?
C6 C7 1.389(17) . ?
C6 C10 1.427(16) . ?
C7 C8 1.404(16) . ?
C8 C9 1.388(14) . ?
C9 C10 1.427(14) . ?
C11 C12 1.580(12) . ?
C14 C19 1.355(13) . ?
C14 C15 1.398(12) . ?
C15 C16 1.375(13) . ?
C16 C17 1.393(14) . ?
C17 C18 1.374(13) . ?
C18 C19 1.379(14) . ?
C20 C21 1.542(13) . ?
C20 C26 1.547(13) . ?
C20 C25 1.558(13) . ?
C21 C22 1.541(13) . ?
C22 C23 1.504(14) . ?
C22 C28 1.519(14) . ?
C23 C24 1.523(14) . ?
C24 C29 1.536(14) . ?
C24 C25 1.544(12) . ?
C26 C27 1.563(13) . ?
C27 C28 1.520(14) . ?
C27 C29 1.522(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 93.19(9) . . ?
P1 Pd1 Cl1 171.95(9) . . ?
P2 Pd1 Cl1 88.25(9) . . ?
P1 Pd1 Cl2 89.24(9) . . ?
P2 Pd1 Cl2 172.26(9) . . ?
Cl1 Pd1 Cl2 90.37(9) . . ?
C10 Fe1 C9 41.3(4) . . ?
C10 Fe1 C3 159.4(4) . . ?
C9 Fe1 C3 123.4(4) . . ?
C10 Fe1 C6 41.2(5) . . ?
C9 Fe1 C6 68.5(4) . . ?
C3 Fe1 C6 158.3(4) . . ?
C10 Fe1 C4 120.8(4) . . ?
C9 Fe1 C4 100.5(4) . . ?
C3 Fe1 C4 40.3(3) . . ?
C6 Fe1 C4 161.4(4) . . ?
C10 Fe1 C1 116.3(4) . . ?
C9 Fe1 C1 147.0(4) . . ?
C3 Fe1 C1 68.9(3) . . ?
C6 Fe1 C1 112.1(4) . . ?
C4 Fe1 C1 68.5(3) . . ?
C10 Fe1 C5 101.2(4) . . ?
C9 Fe1 C5 110.5(4) . . ?
C3 Fe1 C5 69.2(4) . . ?
C6 Fe1 C5 126.7(4) . . ?
C4 Fe1 C5 41.3(4) . . ?
C1 Fe1 C5 40.8(3) . . ?
C10 Fe1 C8 68.3(4) . . ?
C9 Fe1 C8 39.7(4) . . ?
C3 Fe1 C8 108.5(4) . . ?
C6 Fe1 C8 67.9(4) . . ?
C4 Fe1 C8 113.9(4) . . ?
C1 Fe1 C8 173.3(4) . . ?
C5 Fe1 C8 144.9(4) . . ?
C10 Fe1 C2 154.2(4) . . ?
C9 Fe1 C2 164.2(4) . . ?
C3 Fe1 C2 41.1(3) . . ?
C6 Fe1 C2 125.0(4) . . ?
C4 Fe1 C2 68.5(4) . . ?
C1 Fe1 C2 41.1(3) . . ?
C5 Fe1 C2 69.4(4) . . ?
C8 Fe1 C2 133.0(4) . . ?
C10 Fe1 C7 67.1(5) . . ?
C9 Fe1 C7 66.2(5) . . ?
C3 Fe1 C7 124.4(4) . . ?
C6 Fe1 C7 39.4(5) . . ?
C4 Fe1 C7 151.0(5) . . ?
C1 Fe1 C7 136.3(4) . . ?
C5 Fe1 C7 166.1(4) . . ?
C8 Fe1 C7 39.6(4) . . ?
C2 Fe1 C7 117.8(4) . . ?
C2 P1 C14 115.0(4) . . ?
C2 P1 C13 99.3(4) . . ?
C14 P1 C13 98.9(4) . . ?
C2 P1 Pd1 109.6(3) . . ?
C14 P1 Pd1 115.1(3) . . ?
C13 P1 Pd1 117.8(3) . . ?
C30 P2 C11 103.5(4) . . ?
C30 P2 C20 107.2(4) . . ?
C11 P2 C20 111.1(4) . . ?
C30 P2 Pd1 110.9(3) . . ?
C11 P2 Pd1 112.4(3) . . ?
C20 P2 Pd1 111.4(3) . . ?
C5 C1 C2 109.4(8) . . ?
C5 C1 C11 126.2(8) . . ?
C2 C1 C11 124.1(7) . . ?
C5 C1 Fe1 70.1(5) . . ?
C2 C1 Fe1 70.2(5) . . ?
C11 C1 Fe1 130.7(6) . . ?
C3 C2 C1 106.2(8) . . ?
C3 C2 P1 130.2(7) . . ?
C1 C2 P1 118.4(7) . . ?
C3 C2 Fe1 68.2(5) . . ?
C1 C2 Fe1 68.6(5) . . ?
P1 C2 Fe1 147.3(5) . . ?
C4 C3 C2 109.0(9) . . ?
C4 C3 Fe1 70.2(6) . . ?
C2 C3 Fe1 70.7(5) . . ?
C3 C4 C5 109.2(8) . . ?
C3 C4 Fe1 69.5(5) . . ?
C5 C4 Fe1 70.0(5) . . ?
C1 C5 C4 106.1(8) . . ?
C1 C5 Fe1 69.1(5) . . ?
C4 C5 Fe1 68.7(5) . . ?
C7 C6 C10 107.1(11) . . ?
C7 C6 Fe1 72.0(7) . . ?
C10 C6 Fe1 68.8(6) . . ?
C6 C7 C8 110.0(11) . . ?
C6 C7 Fe1 68.6(7) . . ?
C8 C7 Fe1 69.5(7) . . ?
C9 C8 C7 107.1(10) . . ?
C9 C8 Fe1 68.9(6) . . ?
C7 C8 Fe1 70.9(6) . . ?
C8 C9 C10 109.0(9) . . ?
C8 C9 Fe1 71.4(6) . . ?
C10 C9 Fe1 69.0(6) . . ?
C9 C10 C6 106.6(10) . . ?
C9 C10 Fe1 69.7(6) . . ?
C6 C10 Fe1 70.0(6) . . ?
C1 C11 C12 109.6(7) . . ?
C1 C11 P2 105.8(6) . . ?
C12 C11 P2 116.0(6) . . ?
F3 C13 F1 106.5(7) . . ?
F3 C13 F2 106.6(7) . . ?
F1 C13 F2 106.3(7) . . ?
F3 C13 P1 111.1(6) . . ?
F1 C13 P1 114.3(6) . . ?
F2 C13 P1 111.6(6) . . ?
C19 C14 C15 120.2(8) . . ?
C19 C14 P1 123.4(8) . . ?
C15 C14 P1 116.4(6) . . ?
C16 C15 C14 119.3(9) . . ?
C15 C16 C17 120.5(9) . . ?
C18 C17 C16 118.9(10) . . ?
C17 C18 C19 120.8(10) . . ?
C14 C19 C18 120.2(10) . . ?
C21 C20 C26 108.4(8) . . ?
C21 C20 C25 108.3(8) . . ?
C26 C20 C25 110.5(8) . . ?
C21 C20 P2 112.1(6) . . ?
C26 C20 P2 108.7(6) . . ?
C25 C20 P2 108.9(6) . . ?
C22 C21 C20 109.6(8) . . ?
C23 C22 C28 110.3(9) . . ?
C23 C22 C21 110.0(8) . . ?
C28 C22 C21 108.9(9) . . ?
C22 C23 C24 110.2(8) . . ?
C23 C24 C29 109.9(8) . . ?
C23 C24 C25 109.1(8) . . ?
C29 C24 C25 108.7(8) . . ?
C24 C25 C20 109.6(8) . . ?
C20 C26 C27 108.4(8) . . ?
C28 C27 C29 110.3(8) . . ?
C28 C27 C26 108.4(8) . . ?
C29 C27 C26 110.0(8) . . ?
C22 C28 C27 109.9(9) . . ?
C27 C29 C24 109.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd1 P1 C2 -46.7(3) . . . . ?
Cl1 Pd1 P1 C2 53.4(8) . . . . ?
Cl2 Pd1 P1 C2 140.6(3) . . . . ?
P2 Pd1 P1 C14 84.7(3) . . . . ?
Cl1 Pd1 P1 C14 -175.1(7) . . . . ?
Cl2 Pd1 P1 C14 -87.9(3) . . . . ?
P2 Pd1 P1 C13 -159.1(3) . . . . ?
Cl1 Pd1 P1 C13 -59.0(8) . . . . ?
Cl2 Pd1 P1 C13 28.3(3) . . . . ?
P1 Pd1 P2 C30 116.8(3) . . . . ?
Cl1 Pd1 P2 C30 -55.3(3) . . . . ?
Cl2 Pd1 P2 C30 -135.1(7) . . . . ?
P1 Pd1 P2 C11 1.5(3) . . . . ?
Cl1 Pd1 P2 C11 -170.6(3) . . . . ?
Cl2 Pd1 P2 C11 109.7(7) . . . . ?
P1 Pd1 P2 C20 -123.9(3) . . . . ?
Cl1 Pd1 P2 C20 64.1(3) . . . . ?
Cl2 Pd1 P2 C20 -15.7(8) . . . . ?
C10 Fe1 C1 C5 76.0(6) . . . . ?
C9 Fe1 C1 C5 37.0(9) . . . . ?
C3 Fe1 C1 C5 -82.2(5) . . . . ?
C6 Fe1 C1 C5 121.1(6) . . . . ?
C4 Fe1 C1 C5 -38.8(5) . . . . ?
C8 Fe1 C1 C5 -151(3) . . . . ?
C2 Fe1 C1 C5 -120.4(7) . . . . ?
C7 Fe1 C1 C5 159.6(7) . . . . ?
C10 Fe1 C1 C2 -163.6(5) . . . . ?
C9 Fe1 C1 C2 157.3(7) . . . . ?
C3 Fe1 C1 C2 38.2(5) . . . . ?
C6 Fe1 C1 C2 -118.5(6) . . . . ?
C4 Fe1 C1 C2 81.6(6) . . . . ?
C5 Fe1 C1 C2 120.4(7) . . . . ?
C8 Fe1 C1 C2 -30(3) . . . . ?
C7 Fe1 C1 C2 -80.0(8) . . . . ?
C10 Fe1 C1 C11 -45.1(9) . . . . ?
C9 Fe1 C1 C11 -84.2(10) . . . . ?
C3 Fe1 C1 C11 156.7(8) . . . . ?
C6 Fe1 C1 C11 0.0(9) . . . . ?
C4 Fe1 C1 C11 -159.9(9) . . . . ?
C5 Fe1 C1 C11 -121.1(10) . . . . ?
C8 Fe1 C1 C11 88(3) . . . . ?
C2 Fe1 C1 C11 118.5(10) . . . . ?
C7 Fe1 C1 C11 38.5(11) . . . . ?
C5 C1 C2 C3 1.3(10) . . . . ?
C11 C1 C2 C3 175.5(8) . . . . ?
Fe1 C1 C2 C3 -58.0(6) . . . . ?
C5 C1 C2 P1 -156.0(7) . . . . ?
C11 C1 C2 P1 18.3(12) . . . . ?
Fe1 C1 C2 P1 144.7(6) . . . . ?
C5 C1 C2 Fe1 59.4(6) . . . . ?
C11 C1 C2 Fe1 -126.4(9) . . . . ?
C14 P1 C2 C3 127.5(8) . . . . ?
C13 P1 C2 C3 23.1(9) . . . . ?
Pd1 P1 C2 C3 -100.9(8) . . . . ?
C14 P1 C2 C1 -81.5(8) . . . . ?
C13 P1 C2 C1 174.0(7) . . . . ?
Pd1 P1 C2 C1 50.0(8) . . . . ?
C14 P1 C2 Fe1 12.9(11) . . . . ?
C13 P1 C2 Fe1 -91.6(10) . . . . ?
Pd1 P1 C2 Fe1 144.4(9) . . . . ?
C10 Fe1 C2 C3 154.0(9) . . . . ?
C9 Fe1 C2 C3 -10.7(17) . . . . ?
C6 Fe1 C2 C3 -157.3(6) . . . . ?
C4 Fe1 C2 C3 37.3(5) . . . . ?
C1 Fe1 C2 C3 118.7(7) . . . . ?
C5 Fe1 C2 C3 81.6(5) . . . . ?
C8 Fe1 C2 C3 -65.9(7) . . . . ?
C7 Fe1 C2 C3 -111.5(6) . . . . ?
C10 Fe1 C2 C1 35.4(11) . . . . ?
C9 Fe1 C2 C1 -129.4(14) . . . . ?
C3 Fe1 C2 C1 -118.7(7) . . . . ?
C6 Fe1 C2 C1 84.0(7) . . . . ?
C4 Fe1 C2 C1 -81.4(5) . . . . ?
C5 Fe1 C2 C1 -37.1(5) . . . . ?
C8 Fe1 C2 C1 175.4(5) . . . . ?
C7 Fe1 C2 C1 129.8(6) . . . . ?
C10 Fe1 C2 P1 -74.3(14) . . . . ?
C9 Fe1 C2 P1 120.9(14) . . . . ?
C3 Fe1 C2 P1 131.6(13) . . . . ?
C6 Fe1 C2 P1 -25.7(12) . . . . ?
C4 Fe1 C2 P1 168.9(11) . . . . ?
C1 Fe1 C2 P1 -109.7(12) . . . . ?
C5 Fe1 C2 P1 -146.8(11) . . . . ?
C8 Fe1 C2 P1 65.7(12) . . . . ?
C7 Fe1 C2 P1 20.1(12) . . . . ?
C1 C2 C3 C4 -1.7(10) . . . . ?
P1 C2 C3 C4 151.9(8) . . . . ?
Fe1 C2 C3 C4 -60.1(6) . . . . ?
C1 C2 C3 Fe1 58.3(6) . . . . ?
P1 C2 C3 Fe1 -148.1(8) . . . . ?
C10 Fe1 C3 C4 -27.7(14) . . . . ?
C9 Fe1 C3 C4 -64.0(7) . . . . ?
C6 Fe1 C3 C4 178.0(11) . . . . ?
C1 Fe1 C3 C4 81.2(6) . . . . ?
C5 Fe1 C3 C4 37.4(5) . . . . ?
C8 Fe1 C3 C4 -105.3(6) . . . . ?
C2 Fe1 C3 C4 119.4(8) . . . . ?
C7 Fe1 C3 C4 -146.3(6) . . . . ?
C10 Fe1 C3 C2 -147.2(11) . . . . ?
C9 Fe1 C3 C2 176.5(6) . . . . ?
C6 Fe1 C3 C2 58.5(13) . . . . ?
C4 Fe1 C3 C2 -119.4(8) . . . . ?
C1 Fe1 C3 C2 -38.2(5) . . . . ?
C5 Fe1 C3 C2 -82.1(6) . . . . ?
C8 Fe1 C3 C2 135.2(6) . . . . ?
C7 Fe1 C3 C2 94.2(7) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
Fe1 C3 C4 C5 -58.8(6) . . . . ?
C2 C3 C4 Fe1 60.4(6) . . . . ?
C10 Fe1 C4 C3 169.0(6) . . . . ?
C9 Fe1 C4 C3 130.2(6) . . . . ?
C6 Fe1 C4 C3 -177.6(12) . . . . ?
C1 Fe1 C4 C3 -82.3(6) . . . . ?
C5 Fe1 C4 C3 -120.7(8) . . . . ?
C8 Fe1 C4 C3 90.9(6) . . . . ?
C2 Fe1 C4 C3 -37.9(5) . . . . ?
C7 Fe1 C4 C3 70.9(11) . . . . ?
C10 Fe1 C4 C5 -70.3(7) . . . . ?
C9 Fe1 C4 C5 -109.1(6) . . . . ?
C3 Fe1 C4 C5 120.7(8) . . . . ?
C6 Fe1 C4 C5 -56.9(15) . . . . ?
C1 Fe1 C4 C5 38.4(5) . . . . ?
C8 Fe1 C4 C5 -148.4(5) . . . . ?
C2 Fe1 C4 C5 82.8(6) . . . . ?
C7 Fe1 C4 C5 -168.4(9) . . . . ?
C2 C1 C5 C4 -0.4(10) . . . . ?
C11 C1 C5 C4 -174.5(8) . . . . ?
Fe1 C1 C5 C4 59.0(6) . . . . ?
C2 C1 C5 Fe1 -59.4(6) . . . . ?
C11 C1 C5 Fe1 126.5(9) . . . . ?
C3 C4 C5 C1 -0.7(10) . . . . ?
Fe1 C4 C5 C1 -59.2(6) . . . . ?
C3 C4 C5 Fe1 58.5(6) . . . . ?
C10 Fe1 C5 C1 -117.6(6) . . . . ?
C9 Fe1 C5 C1 -159.5(5) . . . . ?
C3 Fe1 C5 C1 81.4(5) . . . . ?
C6 Fe1 C5 C1 -81.6(7) . . . . ?
C4 Fe1 C5 C1 117.9(8) . . . . ?
C8 Fe1 C5 C1 174.3(6) . . . . ?
C2 Fe1 C5 C1 37.3(5) . . . . ?
C7 Fe1 C5 C1 -85.9(19) . . . . ?
C10 Fe1 C5 C4 124.5(6) . . . . ?
C9 Fe1 C5 C4 82.6(6) . . . . ?
C3 Fe1 C5 C4 -36.5(5) . . . . ?
C6 Fe1 C5 C4 160.5(6) . . . . ?
C1 Fe1 C5 C4 -117.9(8) . . . . ?
C8 Fe1 C5 C4 56.4(9) . . . . ?
C2 Fe1 C5 C4 -80.6(6) . . . . ?
C7 Fe1 C5 C4 156.2(17) . . . . ?
C10 Fe1 C6 C7 -117.3(10) . . . . ?
C9 Fe1 C6 C7 -78.2(8) . . . . ?
C3 Fe1 C6 C7 49.3(15) . . . . ?
C4 Fe1 C6 C7 -134.8(13) . . . . ?
C1 Fe1 C6 C7 137.4(7) . . . . ?
C5 Fe1 C6 C7 -178.4(7) . . . . ?
C8 Fe1 C6 C7 -35.4(7) . . . . ?
C2 Fe1 C6 C7 92.5(8) . . . . ?
C9 Fe1 C6 C10 39.0(6) . . . . ?
C3 Fe1 C6 C10 166.6(10) . . . . ?
C4 Fe1 C6 C10 -17.5(17) . . . . ?
C1 Fe1 C6 C10 -105.3(6) . . . . ?
C5 Fe1 C6 C10 -61.1(8) . . . . ?
C8 Fe1 C6 C10 81.9(7) . . . . ?
C2 Fe1 C6 C10 -150.2(6) . . . . ?
C7 Fe1 C6 C10 117.3(10) . . . . ?
C10 C6 C7 C8 -3.1(13) . . . . ?
Fe1 C6 C7 C8 57.0(8) . . . . ?
C10 C6 C7 Fe1 -60.1(8) . . . . ?
C10 Fe1 C7 C6 39.5(7) . . . . ?
C9 Fe1 C7 C6 84.6(8) . . . . ?
C3 Fe1 C7 C6 -160.1(6) . . . . ?
C4 Fe1 C7 C6 152.1(8) . . . . ?
C1 Fe1 C7 C6 -65.3(9) . . . . ?
C5 Fe1 C7 C6 5(2) . . . . ?
C8 Fe1 C7 C6 122.7(10) . . . . ?
C2 Fe1 C7 C6 -112.4(7) . . . . ?
C10 Fe1 C7 C8 -83.2(7) . . . . ?
C9 Fe1 C7 C8 -38.1(6) . . . . ?
C3 Fe1 C7 C8 77.2(8) . . . . ?
C6 Fe1 C7 C8 -122.7(10) . . . . ?
C4 Fe1 C7 C8 29.4(13) . . . . ?
C1 Fe1 C7 C8 172.0(6) . . . . ?
C5 Fe1 C7 C8 -117.2(18) . . . . ?
C2 Fe1 C7 C8 124.9(6) . . . . ?
C6 C7 C8 C9 3.2(13) . . . . ?
Fe1 C7 C8 C9 59.7(7) . . . . ?
C6 C7 C8 Fe1 -56.5(8) . . . . ?
C10 Fe1 C8 C9 -38.0(6) . . . . ?
C3 Fe1 C8 C9 120.3(6) . . . . ?
C6 Fe1 C8 C9 -82.6(7) . . . . ?
C4 Fe1 C8 C9 77.3(7) . . . . ?
C1 Fe1 C8 C9 -174(3) . . . . ?
C5 Fe1 C8 C9 40.3(9) . . . . ?
C2 Fe1 C8 C9 159.5(6) . . . . ?
C7 Fe1 C8 C9 -117.8(9) . . . . ?
C10 Fe1 C8 C7 79.8(7) . . . . ?
C9 Fe1 C8 C7 117.8(9) . . . . ?
C3 Fe1 C8 C7 -121.9(7) . . . . ?
C6 Fe1 C8 C7 35.2(7) . . . . ?
C4 Fe1 C8 C7 -164.9(7) . . . . ?
C1 Fe1 C8 C7 -56(3) . . . . ?
C5 Fe1 C8 C7 158.1(7) . . . . ?
C2 Fe1 C8 C7 -82.7(8) . . . . ?
C7 C8 C9 C10 -2.0(12) . . . . ?
Fe1 C8 C9 C10 59.0(7) . . . . ?
C7 C8 C9 Fe1 -61.0(8) . . . . ?
C10 Fe1 C9 C8 119.8(9) . . . . ?
C3 Fe1 C9 C8 -78.6(7) . . . . ?
C6 Fe1 C9 C8 80.9(7) . . . . ?
C4 Fe1 C9 C8 -114.9(6) . . . . ?
C1 Fe1 C9 C8 178.6(6) . . . . ?
C5 Fe1 C9 C8 -156.6(6) . . . . ?
C2 Fe1 C9 C8 -70.2(16) . . . . ?
C7 Fe1 C9 C8 38.1(7) . . . . ?
C3 Fe1 C9 C10 161.6(6) . . . . ?
C6 Fe1 C9 C10 -39.0(7) . . . . ?
C4 Fe1 C9 C10 125.3(6) . . . . ?
C1 Fe1 C9 C10 58.8(9) . . . . ?
C5 Fe1 C9 C10 83.6(7) . . . . ?
C8 Fe1 C9 C10 -119.8(9) . . . . ?
C2 Fe1 C9 C10 170.0(13) . . . . ?
C7 Fe1 C9 C10 -81.8(7) . . . . ?
C8 C9 C10 C6 0.1(12) . . . . ?
Fe1 C9 C10 C6 60.6(7) . . . . ?
C8 C9 C10 Fe1 -60.5(7) . . . . ?
C7 C6 C10 C9 1.8(12) . . . . ?
Fe1 C6 C10 C9 -60.4(7) . . . . ?
C7 C6 C10 Fe1 62.2(8) . . . . ?
C3 Fe1 C10 C9 -48.6(14) . . . . ?
C6 Fe1 C10 C9 117.3(9) . . . . ?
C4 Fe1 C10 C9 -69.1(7) . . . . ?
C1 Fe1 C10 C9 -148.6(6) . . . . ?
C5 Fe1 C10 C9 -108.4(6) . . . . ?
C8 Fe1 C10 C9 36.6(6) . . . . ?
C2 Fe1 C10 C9 -173.8(8) . . . . ?
C7 Fe1 C10 C9 79.5(7) . . . . ?
C9 Fe1 C10 C6 -117.3(9) . . . . ?
C3 Fe1 C10 C6 -165.9(10) . . . . ?
C4 Fe1 C10 C6 173.6(6) . . . . ?
C1 Fe1 C10 C6 94.0(7) . . . . ?
C5 Fe1 C10 C6 134.3(7) . . . . ?
C8 Fe1 C10 C6 -80.8(7) . . . . ?
C2 Fe1 C10 C6 68.9(12) . . . . ?
C7 Fe1 C10 C6 -37.8(7) . . . . ?
C5 C1 C11 C12 -26.6(12) . . . . ?
C2 C1 C11 C12 160.1(8) . . . . ?
Fe1 C1 C11 C12 67.6(10) . . . . ?
C5 C1 C11 P2 99.2(9) . . . . ?
C2 C1 C11 P2 -74.1(10) . . . . ?
Fe1 C1 C11 P2 -166.6(5) . . . . ?
C30 P2 C11 C1 -67.4(7) . . . . ?
C20 P2 C11 C1 177.9(6) . . . . ?
Pd1 P2 C11 C1 52.3(6) . . . . ?
C30 P2 C11 C12 54.3(7) . . . . ?
C20 P2 C11 C12 -60.4(8) . . . . ?
Pd1 P2 C11 C12 174.0(5) . . . . ?
C2 P1 C13 F3 47.3(7) . . . . ?
C14 P1 C13 F3 -70.0(7) . . . . ?
Pd1 P1 C13 F3 165.4(5) . . . . ?
C2 P1 C13 F1 167.9(7) . . . . ?
C14 P1 C13 F1 50.6(7) . . . . ?
Pd1 P1 C13 F1 -74.1(7) . . . . ?
C2 P1 C13 F2 -71.5(7) . . . . ?
C14 P1 C13 F2 171.2(6) . . . . ?
Pd1 P1 C13 F2 46.6(7) . . . . ?
C2 P1 C14 C19 -26.1(9) . . . . ?
C13 P1 C14 C19 78.6(8) . . . . ?
Pd1 P1 C14 C19 -154.9(7) . . . . ?
C2 P1 C14 C15 156.9(7) . . . . ?
C13 P1 C14 C15 -98.5(7) . . . . ?
Pd1 P1 C14 C15 28.0(8) . . . . ?
C19 C14 C15 C16 -2.7(14) . . . . ?
P1 C14 C15 C16 174.4(7) . . . . ?
C14 C15 C16 C17 2.0(14) . . . . ?
C15 C16 C17 C18 -0.6(14) . . . . ?
C16 C17 C18 C19 -0.1(14) . . . . ?
C15 C14 C19 C18 2.0(14) . . . . ?
P1 C14 C19 C18 -174.9(7) . . . . ?
C17 C18 C19 C14 -0.6(15) . . . . ?
C30 P2 C20 C21 -90.6(8) . . . . ?
C11 P2 C20 C21 21.8(8) . . . . ?
Pd1 P2 C20 C21 147.9(6) . . . . ?
C30 P2 C20 C26 29.3(8) . . . . ?
C11 P2 C20 C26 141.6(7) . . . . ?
Pd1 P2 C20 C26 -92.2(6) . . . . ?
C30 P2 C20 C25 149.7(7) . . . . ?
C11 P2 C20 C25 -98.0(7) . . . . ?
Pd1 P2 C20 C25 28.2(7) . . . . ?
C26 C20 C21 C22 60.7(10) . . . . ?
C25 C20 C21 C22 -59.2(10) . . . . ?
P2 C20 C21 C22 -179.3(7) . . . . ?
C20 C21 C22 C23 60.3(11) . . . . ?
C20 C21 C22 C28 -60.6(11) . . . . ?
C28 C22 C23 C24 59.5(11) . . . . ?
C21 C22 C23 C24 -60.7(11) . . . . ?
C22 C23 C24 C29 -58.6(10) . . . . ?
C22 C23 C24 C25 60.5(10) . . . . ?
C23 C24 C25 C20 -60.0(11) . . . . ?
C29 C24 C25 C20 59.8(10) . . . . ?
C21 C20 C25 C24 59.5(10) . . . . ?
C26 C20 C25 C24 -59.1(10) . . . . ?
P2 C20 C25 C24 -178.4(7) . . . . ?
C21 C20 C26 C27 -60.9(10) . . . . ?
C25 C20 C26 C27 57.6(10) . . . . ?
P2 C20 C26 C27 177.0(6) . . . . ?
C20 C26 C27 C28 61.6(10) . . . . ?
C20 C26 C27 C29 -59.1(10) . . . . ?
C23 C22 C28 C27 -59.2(11) . . . . ?
C21 C22 C28 C27 61.6(11) . . . . ?
C29 C27 C28 C22 58.4(11) . . . . ?
C26 C27 C28 C22 -62.1(10) . . . . ?
C28 C27 C29 C24 -57.7(11) . . . . ?
C26 C27 C29 C24 61.8(10) . . . . ?
C23 C24 C29 C27 57.6(10) . . . . ?
C25 C24 C29 C27 -61.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.169