# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002
data_gn089
_database_code_CSD                  190672

_journal_coden_Cambridge      182


loop_
_publ_author_name
_publ_author_address
'Paul Knochel'
;
Department Chemie
Ludwig-Maximilians Universitat
Butenandtstrase 5-13 (Haus F)
D-81377 Munchen
Bundesrepublik Deutschland
;
'Matthias Lotz'
;
Department Chemie
Ludwig-Maximilians Universitat
Butenandtstrase 5-13 (Haus F)
D-81377 Munchen
Bundesrepublik Deutschland
;
'Gernot Kramer'
;
Department Chemie
Ludwig-Maximilians Universitat
Butenandtstrase 5-13 (Haus D)
D-81377 Munchen
Bundesrepublik Deutschland
;

_publ_contact_author_name       'Prof Paul Knochel'
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universitat
Butenandtstrase 5-13 (Haus F)
D-81377 Munchen
Bundesrepublik Deutschland
;


_publ_contact_author_email 'PAUL.KNOCHEL@CUP.UNI-MUENCHEN.DE'
_publ_contact_author_fax   'Int+ 089-2180-7680'
_publ_contact_author_phone 'Int+ 089-2180-7679'
_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
Facile Axial Chirality Control by Using a Precursor
with Central Chirality. Application to the Preparation of new Axially Chiral
Diphosphine Complexes for Asymmetric Catalysis
;

_audit_author_name                          'Kramer, G.'
_audit_block_code                 Pd_C3H5_Fecp2(PPh2)(o-PhPPh2)_gn089_Knochel
_audit_creation_method            'form98_non/compatible with shelxl97-2'
_audit_creation_date                        25-APR-02

_chemical_name_systematic         ?
_chemical_compound_source
;
crystals provided by M. Lotz
;

_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C43 H37 Cl Fe O4 P2 Pd'
_chemical_formula_weight          877.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'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'
'Cl'  'Cl'   0.1484   0.1585
'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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                    9.74630(10)
_cell_length_b                    18.7721(2)
_cell_length_c                    20.4955(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3749.83(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     32271
_cell_measurement_theta_min        3.134
_cell_measurement_theta_max        27.485
_cell_special_details             ?

_exptl_crystal_description                  needle
_exptl_crystal_colour                       yellow
_exptl_crystal_size_max                     0.32
_exptl_crystal_size_mid                     0.06
_exptl_crystal_size_min                     0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.55421(3)
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1784
_exptl_absorpt_coefficient_mu     1.066
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.7964
_exptl_absorpt_correction_T_max   0.9579
_exptl_absorpt_process_details
'Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)'
_exptl_special_details            ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.180000
-1 0 0 0.140000
0 1 0 0.030000
0 -1 0 0.010000
0 0 1 0.030000
0 0 -1 0.030000

_diffrn_ambient_temperature       200(2)
_diffrn_source_type               'FR 591 generator'
_diffrn_source_power 4.125
_diffrn_source_voltage 55.00
_diffrn_source_current 75.00
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_collimation               0.35
_diffrn_measurement_device  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_detector_area_resol_mean    9
_kl_diffrn_measurement_scan_angle           'omega-scan'
_kl_diffrn_measurement_scan_step_degree     1.8
_kl_diffrn_measurement_scan_time_per_degree 60
_kl_diffrn_measurement_detector_distance    30


_diffrn_special_details
'no crystal decay in terms of mean intensity per image'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             59657
_diffrn_reflns_av_R_equivalents   0.0619
_diffrn_reflns_av_sigmaI/netI     0.0419
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          3.17
_diffrn_reflns_theta_max          27.47
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.997

_refine_diff_density_max    0.650
_refine_diff_density_min   -1.024
_refine_diff_density_rms    0.138

_reflns_number_total              8570
_reflns_number_gt                 7195
_reflns_threshold_expression      >2sigma(I)
_reflns_special_details           ?

_computing_data_collection 'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution
'SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)'

_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Gottingen, 97-2 version)'

_computing_molecular_graphics     
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996).
;

_computing_publication_material   
'SHELXL-97 (G. M. Sheldrick. University of Gottingen, 97-2 version)'

_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^)+(0.0577P)^2^+2.2263P] 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     mixed
_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    -0.04(2)
_refine_ls_number_reflns          8570
_refine_ls_number_parameters      468
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0550
_refine_ls_R_factor_gt            0.0400
_refine_ls_wR_factor_ref          0.1100
_refine_ls_wR_factor_gt           0.1006
_refine_ls_goodness_of_fit_ref    1.111
_refine_ls_restrained_S_all       1.111
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
_refine_special_details
;
C-bonded H: riding with U(H)=1.2*U(C) for CH2 and CH
C42 (center-C-atom of the allyl ligand) was refined on two positions (C42A
sof 0.34072 and C42B sof 0.65928) to a sof of 1, C42A and C42B were refined
to one common U (0.04338). The sof of the H-atoms H41A, H41B, H42A, H43A,
H43B were linked to the sof of C42A, the sofs of the H-atoms H41C, H41D, H42B,
H43C, H43D  C42B were linked to the sof of C42B
;

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 0.49813(3) 0.000446(14) 0.711875(13) 0.02439(8) Uani 1 1 d . . .
P1 P 0.45957(10) -0.01483(5) 0.82161(5) 0.0234(2) Uani 1 1 d . A .
P2 P 0.51915(11) -0.11995(5) 0.68731(4) 0.0227(2) Uani 1 1 d . A .
Fe1 Fe 0.28100(6) -0.15775(3) 0.90674(3) 0.03007(14) Uani 1 1 d . A .
C1 C 0.3566(4) -0.0926(2) 0.83334(19) 0.0242(8) Uani 1 1 d . . .
C2 C 0.3989(4) -0.1662(2) 0.82283(18) 0.0238(8) Uani 1 1 d . A .
C3 C 0.2778(5) -0.2085(2) 0.8188(2) 0.0309(9) Uani 1 1 d . . .
H3 H 0.2751 -0.2587 0.8130 0.037 Uiso 1 1 calc R A .
C4 C 0.1623(4) -0.1635(3) 0.8249(2) 0.0337(9) Uani 1 1 d . A .
H4 H 0.0691 -0.1782 0.8228 0.040 Uiso 1 1 calc R . .
C5 C 0.2088(4) -0.0926(2) 0.8345(2) 0.0292(9) Uani 1 1 d . A .
H5 H 0.1521 -0.0520 0.8407 0.035 Uiso 1 1 calc R . .
C6 C 0.2731(14) -0.1195(4) 0.9994(3) 0.114(4) Uani 1 1 d . . .
H6 H 0.2829 -0.0707 1.0109 0.137 Uiso 1 1 calc R A .
C7 C 0.3774(7) -0.1738(5) 0.9945(3) 0.067(2) Uani 1 1 d . A .
H7 H 0.4722 -0.1664 1.0030 0.081 Uiso 1 1 calc R . .
C8 C 0.3241(8) -0.2337(4) 0.9769(3) 0.071(2) Uani 1 1 d . . .
H8 H 0.3750 -0.2763 0.9706 0.085 Uiso 1 1 calc R A .
C9 C 0.1892(7) -0.2285(4) 0.9688(3) 0.0638(18) Uani 1 1 d . A .
H9 H 0.1303 -0.2662 0.9559 0.077 Uiso 1 1 calc R . .
C10 C 0.1476(7) -0.1587(5) 0.9821(3) 0.075(2) Uani 1 1 d . A .
H10 H 0.0568 -0.1404 0.9803 0.090 Uiso 1 1 calc R . .
C11 C 0.5416(4) -0.1891(2) 0.80974(18) 0.0240(8) Uani 1 1 d . . .
C12 C 0.6028(4) -0.1762(2) 0.74857(18) 0.0234(8) Uani 1 1 d . A .
C13 C 0.7356(4) -0.2027(2) 0.7362(2) 0.0308(9) Uani 1 1 d . . .
H13 H 0.7774 -0.1943 0.6951 0.037 Uiso 1 1 calc R A .
C14 C 0.8052(4) -0.2408(2) 0.7832(2) 0.0314(9) Uani 1 1 d . A .
H14 H 0.8942 -0.2588 0.7740 0.038 Uiso 1 1 calc R . .
C15 C 0.7465(4) -0.2530(2) 0.8439(2) 0.0339(10) Uani 1 1 d . . .
H15 H 0.7957 -0.2785 0.8764 0.041 Uiso 1 1 calc R A .
C16 C 0.6155(4) -0.2278(2) 0.8567(2) 0.0289(9) Uani 1 1 d . A .
H16 H 0.5751 -0.2368 0.8980 0.035 Uiso 1 1 calc R . .
C17 C 0.6193(4) -0.1352(2) 0.61343(19) 0.0280(9) Uani 1 1 d . . .
C18 C 0.7387(4) -0.0954(2) 0.6049(2) 0.0356(10) Uani 1 1 d . A .
H18 H 0.7649 -0.0617 0.6372 0.043 Uiso 1 1 calc R . .
C19 C 0.8195(5) -0.1044(3) 0.5501(2) 0.0416(12) Uani 1 1 d . . .
H19 H 0.9016 -0.0776 0.5454 0.050 Uiso 1 1 calc R A .
C20 C 0.7811(6) -0.1524(3) 0.5018(2) 0.0489(13) Uani 1 1 d . A .
H20 H 0.8355 -0.1581 0.4637 0.059 Uiso 1 1 calc R . .
C21 C 0.6632(6) -0.1914(3) 0.5101(3) 0.0543(14) Uani 1 1 d . . .
H21 H 0.6375 -0.2249 0.4776 0.065 Uiso 1 1 calc R A .
C22 C 0.5801(5) -0.1832(3) 0.5650(2) 0.0405(11) Uani 1 1 d . A .
H22 H 0.4979 -0.2100 0.5694 0.049 Uiso 1 1 calc R . .
C23 C 0.3517(4) -0.1590(2) 0.67183(18) 0.0272(8) Uani 1 1 d . . .
C24 C 0.3319(5) -0.2327(2) 0.6691(2) 0.0350(10) Uani 1 1 d . A .
H24 H 0.4075 -0.2642 0.6742 0.042 Uiso 1 1 calc R . .
C25 C 0.2012(5) -0.2598(3) 0.6587(2) 0.0442(12) Uani 1 1 d . . .
H25 H 0.1873 -0.3098 0.6567 0.053 Uiso 1 1 calc R A .
C26 C 0.0914(5) -0.2142(3) 0.6513(2) 0.0468(13) Uani 1 1 d . A .
H26 H 0.0023 -0.2330 0.6437 0.056 Uiso 1 1 calc R . .
C27 C 0.1104(5) -0.1408(3) 0.6551(2) 0.0437(12) Uani 1 1 d . . .
H27 H 0.0345 -0.1094 0.6509 0.052 Uiso 1 1 calc R A .
C28 C 0.2396(4) -0.1145(3) 0.6649(2) 0.0328(9) Uani 1 1 d . A .
H28 H 0.2526 -0.0644 0.6670 0.039 Uiso 1 1 calc R . .
C29 C 0.6202(4) -0.0214(2) 0.8647(2) 0.0284(9) Uani 1 1 d . . .
C30 C 0.6357(5) -0.0543(3) 0.9261(2) 0.0389(11) Uani 1 1 d . A .
H30 H 0.5589 -0.0761 0.9464 0.047 Uiso 1 1 calc R . .
C31 C 0.7615(5) -0.0550(3) 0.9570(3) 0.0506(14) Uani 1 1 d . . .
H31 H 0.7717 -0.0781 0.9979 0.061 Uiso 1 1 calc R A .
C32 C 0.8733(5) -0.0217(3) 0.9279(3) 0.0548(15) Uani 1 1 d . A .
H32 H 0.9589 -0.0201 0.9501 0.066 Uiso 1 1 calc R . .
C33 C 0.8607(5) 0.0093(4) 0.8670(3) 0.0593(16) Uani 1 1 d . . .
H33 H 0.9381 0.0303 0.8465 0.071 Uiso 1 1 calc R A .
C34 C 0.7349(4) 0.0094(3) 0.8361(2) 0.0433(11) Uani 1 1 d . A .
H34 H 0.7266 0.0310 0.7944 0.052 Uiso 1 1 calc R . .
C35 C 0.3584(4) 0.0532(2) 0.8631(2) 0.0308(9) Uani 1 1 d . . .
C36 C 0.3769(6) 0.0688(3) 0.9283(3) 0.0471(13) Uani 1 1 d . A .
H36 H 0.4495 0.0472 0.9520 0.057 Uiso 1 1 calc R . .
C37 C 0.2884(8) 0.1164(4) 0.9591(3) 0.0677(18) Uani 1 1 d . . .
H37 H 0.3000 0.1271 1.0040 0.081 Uiso 1 1 calc R A .
C38 C 0.1834(7) 0.1482(4) 0.9238(3) 0.0667(18) Uani 1 1 d . A .
H38 H 0.1237 0.1810 0.9447 0.080 Uiso 1 1 calc R . .
C39 C 0.1649(5) 0.1326(3) 0.8591(3) 0.0479(13) Uani 1 1 d . . .
H39 H 0.0924 0.1543 0.8353 0.058 Uiso 1 1 calc R A .
C40 C 0.2519(5) 0.0852(2) 0.8289(2) 0.0371(11) Uani 1 1 d . A .
H40 H 0.2391 0.0743 0.7840 0.044 Uiso 1 1 calc R . .
C42A C 0.5567(17) 0.0927(8) 0.6547(8) 0.0434(15) Uiso 0.341(10) 1 d P A 1
H42A H 0.6388 0.1170 0.6434 0.052 Uiso 0.341(10) 1 calc PR A 1
C42B C 0.4572(8) 0.0910(4) 0.6496(4) 0.0434(15) Uiso 0.659(10) 1 d P A 2
H42B H 0.3729 0.1089 0.6331 0.052 Uiso 0.659(10) 1 calc PR A 2
C41 C 0.5011(7) 0.1168(2) 0.7090(3) 0.0544(14) Uani 1 1 d . A .
H41A H 0.4185 0.0962 0.7249 0.065 Uiso 0.341(10) 1 calc PR A 1
H41B H 0.5434 0.1546 0.7322 0.065 Uiso 0.341(10) 1 calc PR A 1
H41C H 0.5848 0.1003 0.7272 0.065 Uiso 0.659(10) 1 calc PR A 2
H41D H 0.4475 0.1510 0.7316 0.065 Uiso 0.659(10) 1 calc PR A 2
C43 C 0.5237(7) 0.0426(3) 0.6129(2) 0.0604(17) Uani 1 1 d . A .
H43A H 0.4433 0.0149 0.6196 0.073 Uiso 0.341(10) 1 calc PR A 1
H43B H 0.5803 0.0340 0.5760 0.073 Uiso 0.341(10) 1 calc PR A 1
H43C H 0.6084 0.0232 0.6275 0.073 Uiso 0.659(10) 1 calc PR A 2
H43D H 0.4860 0.0277 0.5724 0.073 Uiso 0.659(10) 1 calc PR A 2
Cl1 Cl -0.03315(15) 0.08099(8) 0.66497(8) 0.0633(4) Uani 1 1 d . . .
O1 O 0.1099(6) 0.0782(4) 0.6688(4) 0.120(2) Uani 1 1 d . . .
O2 O -0.0927(11) 0.0260(5) 0.6992(4) 0.194(5) Uani 1 1 d . . .
O3 O -0.0780(11) 0.0672(7) 0.6042(4) 0.256(7) Uani 1 1 d . . .
O4 O -0.0657(9) 0.1422(5) 0.6863(13) 0.471(18) Uani 1 1 d . . .

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 0.02776(14) 0.02343(14) 0.02198(14) 0.00325(11) 0.00017(11) 0.00056(15)
P1 0.0243(4) 0.0239(5) 0.0219(5) -0.0010(4) -0.0021(4) -0.0001(3)
P2 0.0240(5) 0.0255(5) 0.0187(4) -0.0004(4) -0.0005(4) -0.0004(4)
Fe1 0.0273(3) 0.0393(3) 0.0237(3) 0.0044(3) 0.0049(2) -0.0016(3)
C1 0.0230(18) 0.028(2) 0.0220(18) 0.0001(16) -0.0005(15) 0.0023(15)
C2 0.0273(19) 0.027(2) 0.0170(17) 0.0021(16) -0.0007(15) -0.0031(16)
C3 0.033(2) 0.028(2) 0.031(2) 0.0026(17) 0.0040(19) -0.0052(18)
C4 0.0233(19) 0.043(3) 0.035(2) 0.002(2) 0.0006(17) -0.0056(18)
C5 0.0232(19) 0.036(2) 0.0283(19) 0.0003(17) 0.0025(17) 0.0004(17)
C6 0.263(14) 0.064(5) 0.016(2) -0.006(3) 0.041(5) -0.049(7)
C7 0.063(4) 0.106(6) 0.032(3) 0.024(3) 0.001(3) -0.002(4)
C8 0.084(5) 0.078(5) 0.052(4) 0.028(4) 0.012(3) 0.011(4)
C9 0.068(4) 0.079(5) 0.045(3) 0.016(3) 0.010(3) -0.021(4)
C10 0.060(4) 0.121(7) 0.046(3) 0.038(4) 0.029(3) 0.035(4)
C11 0.0271(19) 0.0213(19) 0.0235(18) -0.0014(15) -0.0012(15) -0.0014(15)
C12 0.0257(18) 0.021(2) 0.0231(18) -0.0024(15) 0.0022(15) 0.0013(15)
C13 0.027(2) 0.037(2) 0.029(2) 0.0034(17) 0.0024(16) 0.0041(18)
C14 0.023(2) 0.037(2) 0.034(2) -0.0015(19) -0.0045(17) 0.0066(17)
C15 0.038(3) 0.034(2) 0.029(2) 0.0028(18) -0.0073(18) 0.0062(18)
C16 0.034(2) 0.029(2) 0.0231(19) 0.0042(17) -0.0009(17) 0.0029(18)
C17 0.027(2) 0.038(2) 0.0189(18) 0.0009(16) 0.0035(15) 0.0033(17)
C18 0.035(2) 0.041(2) 0.031(2) -0.0005(19) 0.0038(19) -0.0005(19)
C19 0.029(2) 0.065(3) 0.031(2) 0.008(2) 0.0057(18) 0.001(2)
C20 0.049(3) 0.069(4) 0.029(2) -0.003(2) 0.013(2) 0.007(3)
C21 0.061(3) 0.068(4) 0.035(3) -0.015(3) 0.005(2) 0.002(3)
C22 0.043(3) 0.049(3) 0.029(2) -0.006(2) 0.0061(19) -0.005(2)
C23 0.0274(19) 0.034(2) 0.0204(18) -0.0003(17) -0.0013(15) -0.0016(17)
C24 0.037(2) 0.037(2) 0.031(2) -0.002(2) 0.0005(19) -0.0072(19)
C25 0.048(3) 0.048(3) 0.036(2) -0.010(2) 0.000(2) -0.016(2)
C26 0.031(2) 0.071(4) 0.038(3) -0.012(2) -0.001(2) -0.015(2)
C27 0.029(2) 0.066(4) 0.036(2) -0.003(2) -0.005(2) -0.004(2)
C28 0.026(2) 0.041(2) 0.031(2) -0.0026(19) 0.0006(17) 0.0013(18)
C29 0.0250(19) 0.028(2) 0.032(2) -0.0020(17) -0.0022(16) 0.0040(16)
C30 0.039(3) 0.045(3) 0.033(2) 0.010(2) -0.010(2) -0.004(2)
C31 0.046(3) 0.061(4) 0.045(3) 0.003(2) -0.023(2) 0.002(2)
C32 0.036(3) 0.072(4) 0.056(3) -0.006(3) -0.016(2) 0.006(3)
C33 0.027(2) 0.089(5) 0.062(3) 0.015(3) -0.006(2) -0.008(3)
C34 0.028(2) 0.062(3) 0.039(2) 0.010(2) -0.0014(18) -0.001(2)
C35 0.030(2) 0.031(2) 0.031(2) -0.0035(18) 0.0002(17) -0.0010(17)
C36 0.051(3) 0.050(3) 0.040(3) -0.012(2) -0.011(2) 0.016(3)
C37 0.085(4) 0.080(5) 0.038(3) -0.023(3) -0.002(3) 0.033(4)
C38 0.064(4) 0.068(4) 0.067(4) -0.019(3) 0.014(3) 0.026(3)
C39 0.045(3) 0.039(3) 0.060(3) 0.000(2) 0.005(2) 0.013(2)
C40 0.039(3) 0.035(2) 0.038(2) -0.0011(19) -0.0009(19) 0.0084(19)
C41 0.078(4) 0.017(2) 0.069(3) 0.012(2) 0.014(4) 0.003(3)
C43 0.099(5) 0.048(3) 0.034(3) 0.024(2) 0.014(3) 0.014(3)
Cl1 0.0542(8) 0.0602(9) 0.0755(10) 0.0071(7) -0.0073(7) -0.0192(7)
O1 0.070(3) 0.146(6) 0.142(6) 0.028(5) -0.016(4) -0.005(4)
O2 0.237(10) 0.222(9) 0.121(6) -0.001(6) 0.060(6) -0.159(8)
O3 0.236(10) 0.438(18) 0.093(5) 0.075(8) -0.060(6) -0.213(12)
O4 0.113(7) 0.129(7) 1.17(5) -0.290(17) -0.151(16) 0.053(6)

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 C42B 2.163(8) . ?
Pd1 C42A 2.168(16) . ?
Pd1 C41 2.185(4) . ?
Pd1 C43 2.191(4) . ?
Pd1 P1 2.2983(10) . ?
Pd1 P2 2.3246(10) . ?
P1 C1 1.787(4) . ?
P1 C29 1.802(4) . ?
P1 C35 1.824(4) . ?
P2 C23 1.816(4) . ?
P2 C17 1.824(4) . ?
P2 C12 1.832(4) . ?
Fe1 C10 2.019(5) . ?
Fe1 C6 2.032(5) . ?
Fe1 C3 2.038(4) . ?
Fe1 C4 2.041(4) . ?
Fe1 C9 2.044(6) . ?
Fe1 C5 2.045(4) . ?
Fe1 C7 2.051(6) . ?
Fe1 C8 2.068(6) . ?
Fe1 C2 2.074(4) . ?
Fe1 C1 2.075(4) . ?
C1 C5 1.441(5) . ?
C1 C2 1.459(6) . ?
C2 C3 1.424(6) . ?
C2 C11 1.480(5) . ?
C3 C4 1.413(6) . ?
C4 C5 1.419(6) . ?
C6 C7 1.444(13) . ?
C6 C10 1.471(12) . ?
C7 C8 1.290(10) . ?
C8 C9 1.329(10) . ?
C9 C10 1.398(10) . ?
C11 C16 1.404(5) . ?
C11 C12 1.409(5) . ?
C12 C13 1.409(6) . ?
C13 C14 1.378(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.387(6) . ?
C17 C18 1.394(6) . ?
C17 C22 1.395(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.390(7) . ?
C20 C21 1.374(8) . ?
C21 C22 1.395(7) . ?
C23 C28 1.383(6) . ?
C23 C24 1.399(6) . ?
C24 C25 1.388(6) . ?
C25 C26 1.378(8) . ?
C26 C27 1.393(8) . ?
C27 C28 1.367(6) . ?
C29 C34 1.388(6) . ?
C29 C30 1.411(6) . ?
C30 C31 1.380(6) . ?
C31 C32 1.390(8) . ?
C32 C33 1.383(8) . ?
C33 C34 1.380(6) . ?
C35 C36 1.378(6) . ?
C35 C40 1.391(6) . ?
C36 C37 1.393(7) . ?
C37 C38 1.388(9) . ?
C38 C39 1.369(8) . ?
C39 C40 1.376(7) . ?
C42A C43 1.314(16) . ?
C42A C41 1.316(16) . ?
C42B C43 1.346(10) . ?
C42B C41 1.378(10) . ?
Cl1 O4 1.270(9) . ?
Cl1 O3 1.345(8) . ?
Cl1 O2 1.377(7) . ?
Cl1 O1 1.397(6) . ?

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
C42B Pd1 C42A 26.0(4) . . ?
C42B Pd1 C41 37.0(3) . . ?
C42A Pd1 C41 35.2(4) . . ?
C42B Pd1 C43 36.0(3) . . ?
C42A Pd1 C43 35.1(4) . . ?
C41 Pd1 C43 67.2(2) . . ?
C42B Pd1 P1 130.2(2) . . ?
C42A Pd1 P1 132.2(4) . . ?
C41 Pd1 P1 98.84(14) . . ?
C43 Pd1 P1 165.82(15) . . ?
C42B Pd1 P2 130.7(2) . . ?
C42A Pd1 P2 129.6(4) . . ?
C41 Pd1 P2 164.74(14) . . ?
C43 Pd1 P2 98.06(15) . . ?
P1 Pd1 P2 96.03(4) . . ?
C1 P1 C29 111.50(19) . . ?
C1 P1 C35 101.86(19) . . ?
C29 P1 C35 106.8(2) . . ?
C1 P1 Pd1 108.99(13) . . ?
C29 P1 Pd1 110.24(14) . . ?
C35 P1 Pd1 117.25(15) . . ?
C23 P2 C17 105.81(19) . . ?
C23 P2 C12 106.66(19) . . ?
C17 P2 C12 103.92(18) . . ?
C23 P2 Pd1 110.54(14) . . ?
C17 P2 Pd1 112.28(14) . . ?
C12 P2 Pd1 116.84(13) . . ?
C10 Fe1 C6 42.6(4) . . ?
C10 Fe1 C3 131.5(3) . . ?
C6 Fe1 C3 172.3(2) . . ?
C10 Fe1 C4 105.3(2) . . ?
C6 Fe1 C4 139.9(4) . . ?
C3 Fe1 C4 40.52(18) . . ?
C10 Fe1 C9 40.2(3) . . ?
C6 Fe1 C9 68.4(3) . . ?
C3 Fe1 C9 103.9(2) . . ?
C4 Fe1 C9 103.2(2) . . ?
C10 Fe1 C5 109.7(2) . . ?
C6 Fe1 C5 116.9(3) . . ?
C3 Fe1 C5 68.53(17) . . ?
C4 Fe1 C5 40.66(18) . . ?
C9 Fe1 C5 133.5(2) . . ?
C10 Fe1 C7 67.9(3) . . ?
C6 Fe1 C7 41.4(4) . . ?
C3 Fe1 C7 135.5(3) . . ?
C4 Fe1 C7 166.6(3) . . ?
C9 Fe1 C7 63.9(3) . . ?
C5 Fe1 C7 151.6(3) . . ?
C10 Fe1 C8 66.0(3) . . ?
C6 Fe1 C8 66.5(3) . . ?
C3 Fe1 C8 107.2(3) . . ?
C4 Fe1 C8 130.6(3) . . ?
C9 Fe1 C8 37.7(3) . . ?
C5 Fe1 C8 170.2(3) . . ?
C7 Fe1 C8 36.5(3) . . ?
C10 Fe1 C2 172.0(3) . . ?
C6 Fe1 C2 145.4(4) . . ?
C3 Fe1 C2 40.51(16) . . ?
C4 Fe1 C2 68.17(15) . . ?
C9 Fe1 C2 135.1(2) . . ?
C5 Fe1 C2 68.66(16) . . ?
C7 Fe1 C2 117.5(2) . . ?
C8 Fe1 C2 114.3(2) . . ?
C10 Fe1 C1 142.1(3) . . ?
C6 Fe1 C1 118.8(2) . . ?
C3 Fe1 C1 68.89(16) . . ?
C4 Fe1 C1 68.67(16) . . ?
C9 Fe1 C1 171.7(2) . . ?
C5 Fe1 C1 40.94(15) . . ?
C7 Fe1 C1 124.0(2) . . ?
C8 Fe1 C1 147.0(2) . . ?
C2 Fe1 C1 41.16(15) . . ?
C5 C1 C2 106.5(4) . . ?
C5 C1 P1 124.3(3) . . ?
C2 C1 P1 126.6(3) . . ?
C5 C1 Fe1 68.4(2) . . ?
C2 C1 Fe1 69.4(2) . . ?
P1 C1 Fe1 141.1(2) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C11 127.3(4) . . ?
C1 C2 C11 124.6(3) . . ?
C3 C2 Fe1 68.4(2) . . ?
C1 C2 Fe1 69.4(2) . . ?
C11 C2 Fe1 133.9(3) . . ?
C4 C3 C2 108.8(4) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 71.1(2) . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 Fe1 69.8(2) . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 Fe1 69.5(2) . . ?
C1 C5 Fe1 70.6(2) . . ?
C7 C6 C10 102.4(6) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 68.2(3) . . ?
C8 C7 C6 110.5(7) . . ?
C8 C7 Fe1 72.4(4) . . ?
C6 C7 Fe1 68.6(4) . . ?
C7 C8 C9 111.7(7) . . ?
C7 C8 Fe1 71.1(4) . . ?
C9 C8 Fe1 70.2(4) . . ?
C8 C9 C10 109.4(7) . . ?
C8 C9 Fe1 72.1(4) . . ?
C10 C9 Fe1 68.9(3) . . ?
C9 C10 C6 106.0(6) . . ?
C9 C10 Fe1 70.8(3) . . ?
C6 C10 Fe1 69.2(3) . . ?
C16 C11 C12 118.7(4) . . ?
C16 C11 C2 120.5(3) . . ?
C12 C11 C2 120.6(3) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 P2 119.3(3) . . ?
C11 C12 P2 121.3(3) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C15 120.6(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C16 C11 121.3(4) . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 P2 117.8(3) . . ?
C22 C17 P2 123.0(3) . . ?
C19 C18 C17 120.8(4) . . ?
C18 C19 C20 120.3(5) . . ?
C21 C20 C19 118.9(5) . . ?
C20 C21 C22 121.8(5) . . ?
C17 C22 C21 119.1(5) . . ?
C28 C23 C24 119.0(4) . . ?
C28 C23 P2 118.9(3) . . ?
C24 C23 P2 122.0(3) . . ?
C25 C24 C23 119.7(4) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C27 120.3(4) . . ?
C28 C27 C26 119.3(5) . . ?
C27 C28 C23 121.6(5) . . ?
C34 C29 C30 118.2(4) . . ?
C34 C29 P1 117.7(3) . . ?
C30 C29 P1 124.1(3) . . ?
C31 C30 C29 120.6(5) . . ?
C30 C31 C32 119.7(5) . . ?
C33 C32 C31 120.4(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C29 121.4(5) . . ?
C36 C35 C40 119.6(4) . . ?
C36 C35 P1 122.0(4) . . ?
C40 C35 P1 118.1(3) . . ?
C35 C36 C37 119.6(5) . . ?
C38 C37 C36 119.8(5) . . ?
C39 C38 C37 120.6(5) . . ?
C38 C39 C40 119.5(5) . . ?
C39 C40 C35 120.8(5) . . ?
C43 C42A C41 134.1(14) . . ?
C43 C42A Pd1 73.4(7) . . ?
C41 C42A Pd1 73.1(7) . . ?
C43 C42B C41 125.5(7) . . ?
C43 C42B Pd1 73.1(4) . . ?
C41 C42B Pd1 72.4(4) . . ?
C42A C41 C42B 42.4(7) . . ?
C42A C41 Pd1 71.7(7) . . ?
C42B C41 Pd1 70.7(4) . . ?
C42A C43 C42B 43.0(7) . . ?
C42A C43 Pd1 71.5(7) . . ?
C42B C43 Pd1 70.9(4) . . ?
O4 Cl1 O3 114.3(12) . . ?
O4 Cl1 O2 113.4(12) . . ?
O3 Cl1 O2 101.0(5) . . ?
O4 Cl1 O1 105.3(5) . . ?
O3 Cl1 O1 111.7(6) . . ?
O2 Cl1 O1 111.3(6) . . ?

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
C42B Pd1 P1 C1 124.4(3) . . . . ?
C42A Pd1 P1 C1 159.1(6) . . . . ?
C41 Pd1 P1 C1 146.3(2) . . . . ?
C43 Pd1 P1 C1 136.3(8) . . . . ?
P2 Pd1 P1 C1 -37.16(14) . . . . ?
C42B Pd1 P1 C29 -113.0(3) . . . . ?
C42A Pd1 P1 C29 -78.2(6) . . . . ?
C41 Pd1 P1 C29 -91.0(2) . . . . ?
C43 Pd1 P1 C29 -101.0(8) . . . . ?
P2 Pd1 P1 C29 85.52(15) . . . . ?
C42B Pd1 P1 C35 9.4(3) . . . . ?
C42A Pd1 P1 C35 44.2(6) . . . . ?
C41 Pd1 P1 C35 31.3(2) . . . . ?
C43 Pd1 P1 C35 21.4(8) . . . . ?
P2 Pd1 P1 C35 -152.09(16) . . . . ?
C42B Pd1 P2 C23 -75.3(3) . . . . ?
C42A Pd1 P2 C23 -109.5(6) . . . . ?
C41 Pd1 P2 C23 -106.9(7) . . . . ?
C43 Pd1 P2 C23 -92.3(2) . . . . ?
P1 Pd1 P2 C23 86.11(14) . . . . ?
C42B Pd1 P2 C17 42.6(3) . . . . ?
C42A Pd1 P2 C17 8.4(6) . . . . ?
C41 Pd1 P2 C17 11.0(7) . . . . ?
C43 Pd1 P2 C17 25.6(2) . . . . ?
P1 Pd1 P2 C17 -155.99(15) . . . . ?
C42B Pd1 P2 C12 162.6(3) . . . . ?
C42A Pd1 P2 C12 128.3(6) . . . . ?
C41 Pd1 P2 C12 130.9(7) . . . . ?
C43 Pd1 P2 C12 145.5(2) . . . . ?
P1 Pd1 P2 C12 -36.07(15) . . . . ?
C29 P1 C1 C5 148.3(4) . . . . ?
C35 P1 C1 C5 34.8(4) . . . . ?
Pd1 P1 C1 C5 -89.7(4) . . . . ?
C29 P1 C1 C2 -52.4(4) . . . . ?
C35 P1 C1 C2 -166.0(3) . . . . ?
Pd1 P1 C1 C2 69.5(4) . . . . ?
C29 P1 C1 Fe1 50.4(4) . . . . ?
C35 P1 C1 Fe1 -63.1(4) . . . . ?
Pd1 P1 C1 Fe1 172.3(3) . . . . ?
C10 Fe1 C1 C5 -50.1(5) . . . . ?
C6 Fe1 C1 C5 -98.8(5) . . . . ?
C3 Fe1 C1 C5 81.2(3) . . . . ?
C4 Fe1 C1 C5 37.6(3) . . . . ?
C9 Fe1 C1 C5 51.0(17) . . . . ?
C7 Fe1 C1 C5 -147.4(3) . . . . ?
C8 Fe1 C1 C5 170.5(5) . . . . ?
C2 Fe1 C1 C5 118.4(3) . . . . ?
C10 Fe1 C1 C2 -168.4(4) . . . . ?
C6 Fe1 C1 C2 142.9(5) . . . . ?
C3 Fe1 C1 C2 -37.2(2) . . . . ?
C4 Fe1 C1 C2 -80.8(2) . . . . ?
C9 Fe1 C1 C2 -67.3(17) . . . . ?
C5 Fe1 C1 C2 -118.4(3) . . . . ?
C7 Fe1 C1 C2 94.3(4) . . . . ?
C8 Fe1 C1 C2 52.1(5) . . . . ?
C10 Fe1 C1 P1 68.3(6) . . . . ?
C6 Fe1 C1 P1 19.7(6) . . . . ?
C3 Fe1 C1 P1 -160.4(4) . . . . ?
C4 Fe1 C1 P1 156.0(4) . . . . ?
C9 Fe1 C1 P1 169.5(16) . . . . ?
C5 Fe1 C1 P1 118.4(5) . . . . ?
C7 Fe1 C1 P1 -28.9(5) . . . . ?
C8 Fe1 C1 P1 -71.1(6) . . . . ?
C2 Fe1 C1 P1 -123.2(4) . . . . ?
C5 C1 C2 C3 -0.7(4) . . . . ?
P1 C1 C2 C3 -162.9(3) . . . . ?
Fe1 C1 C2 C3 57.9(3) . . . . ?
C5 C1 C2 C11 171.6(4) . . . . ?
P1 C1 C2 C11 9.4(6) . . . . ?
Fe1 C1 C2 C11 -129.8(4) . . . . ?
C5 C1 C2 Fe1 -58.6(3) . . . . ?
P1 C1 C2 Fe1 139.2(3) . . . . ?
C10 Fe1 C2 C3 -1.6(17) . . . . ?
C6 Fe1 C2 C3 171.8(5) . . . . ?
C4 Fe1 C2 C3 -37.6(2) . . . . ?
C9 Fe1 C2 C3 49.4(4) . . . . ?
C5 Fe1 C2 C3 -81.5(3) . . . . ?
C7 Fe1 C2 C3 129.0(4) . . . . ?
C8 Fe1 C2 C3 88.4(4) . . . . ?
C1 Fe1 C2 C3 -119.8(3) . . . . ?
C10 Fe1 C2 C1 118.2(16) . . . . ?
C6 Fe1 C2 C1 -68.5(6) . . . . ?
C3 Fe1 C2 C1 119.8(3) . . . . ?
C4 Fe1 C2 C1 82.1(3) . . . . ?
C9 Fe1 C2 C1 169.1(3) . . . . ?
C5 Fe1 C2 C1 38.2(2) . . . . ?
C7 Fe1 C2 C1 -111.3(3) . . . . ?
C8 Fe1 C2 C1 -151.9(3) . . . . ?
C10 Fe1 C2 C11 -123.1(16) . . . . ?
C6 Fe1 C2 C11 50.2(7) . . . . ?
C3 Fe1 C2 C11 -121.6(5) . . . . ?
C4 Fe1 C2 C11 -159.2(4) . . . . ?
C9 Fe1 C2 C11 -72.2(5) . . . . ?
C5 Fe1 C2 C11 156.9(4) . . . . ?
C7 Fe1 C2 C11 7.4(5) . . . . ?
C8 Fe1 C2 C11 -33.2(5) . . . . ?
C1 Fe1 C2 C11 118.7(5) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C11 C2 C3 C4 -170.6(4) . . . . ?
Fe1 C2 C3 C4 59.9(3) . . . . ?
C1 C2 C3 Fe1 -58.5(3) . . . . ?
C11 C2 C3 Fe1 129.4(4) . . . . ?
C10 Fe1 C3 C4 60.5(4) . . . . ?
C6 Fe1 C3 C4 98(3) . . . . ?
C9 Fe1 C3 C4 94.2(3) . . . . ?
C5 Fe1 C3 C4 -37.4(2) . . . . ?
C7 Fe1 C3 C4 161.0(3) . . . . ?
C8 Fe1 C3 C4 133.3(3) . . . . ?
C2 Fe1 C3 C4 -119.2(3) . . . . ?
C1 Fe1 C3 C4 -81.5(3) . . . . ?
C10 Fe1 C3 C2 179.7(3) . . . . ?
C6 Fe1 C3 C2 -143(3) . . . . ?
C4 Fe1 C3 C2 119.2(3) . . . . ?
C9 Fe1 C3 C2 -146.5(3) . . . . ?
C5 Fe1 C3 C2 81.9(3) . . . . ?
C7 Fe1 C3 C2 -79.8(4) . . . . ?
C8 Fe1 C3 C2 -107.5(3) . . . . ?
C1 Fe1 C3 C2 37.8(2) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
Fe1 C3 C4 C5 59.1(3) . . . . ?
C2 C3 C4 Fe1 -60.7(3) . . . . ?
C10 Fe1 C4 C3 -137.5(3) . . . . ?
C6 Fe1 C4 C3 -168.0(4) . . . . ?
C9 Fe1 C4 C3 -96.0(3) . . . . ?
C5 Fe1 C4 C3 119.9(3) . . . . ?
C7 Fe1 C4 C3 -80.1(11) . . . . ?
C8 Fe1 C4 C3 -66.3(4) . . . . ?
C2 Fe1 C4 C3 37.6(2) . . . . ?
C1 Fe1 C4 C3 82.1(3) . . . . ?
C10 Fe1 C4 C5 102.7(3) . . . . ?
C6 Fe1 C4 C5 72.1(4) . . . . ?
C3 Fe1 C4 C5 -119.9(3) . . . . ?
C9 Fe1 C4 C5 144.2(3) . . . . ?
C7 Fe1 C4 C5 160.1(10) . . . . ?
C8 Fe1 C4 C5 173.9(3) . . . . ?
C2 Fe1 C4 C5 -82.2(3) . . . . ?
C1 Fe1 C4 C5 -37.8(2) . . . . ?
C3 C4 C5 C1 1.1(5) . . . . ?
Fe1 C4 C5 C1 60.1(3) . . . . ?
C3 C4 C5 Fe1 -59.0(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
P1 C1 C5 C4 162.5(3) . . . . ?
Fe1 C1 C5 C4 -59.4(3) . . . . ?
C2 C1 C5 Fe1 59.2(3) . . . . ?
P1 C1 C5 Fe1 -138.1(3) . . . . ?
C10 Fe1 C5 C4 -90.7(4) . . . . ?
C6 Fe1 C5 C4 -136.7(4) . . . . ?
C3 Fe1 C5 C4 37.3(2) . . . . ?
C9 Fe1 C5 C4 -51.7(4) . . . . ?
C7 Fe1 C5 C4 -170.4(4) . . . . ?
C8 Fe1 C5 C4 -28.6(15) . . . . ?
C2 Fe1 C5 C4 80.9(2) . . . . ?
C1 Fe1 C5 C4 119.4(4) . . . . ?
C10 Fe1 C5 C1 150.0(4) . . . . ?
C6 Fe1 C5 C1 104.0(5) . . . . ?
C3 Fe1 C5 C1 -82.1(3) . . . . ?
C4 Fe1 C5 C1 -119.4(4) . . . . ?
C9 Fe1 C5 C1 -171.1(3) . . . . ?
C7 Fe1 C5 C1 70.2(5) . . . . ?
C8 Fe1 C5 C1 -148.0(14) . . . . ?
C2 Fe1 C5 C1 -38.5(2) . . . . ?
C10 Fe1 C6 C7 113.1(6) . . . . ?
C3 Fe1 C6 C7 71(3) . . . . ?
C4 Fe1 C6 C7 159.5(4) . . . . ?
C9 Fe1 C6 C7 74.6(4) . . . . ?
C5 Fe1 C6 C7 -156.5(4) . . . . ?
C8 Fe1 C6 C7 33.7(4) . . . . ?
C2 Fe1 C6 C7 -65.6(6) . . . . ?
C1 Fe1 C6 C7 -109.9(4) . . . . ?
C3 Fe1 C6 C10 -42(3) . . . . ?
C4 Fe1 C6 C10 46.4(6) . . . . ?
C9 Fe1 C6 C10 -38.5(4) . . . . ?
C5 Fe1 C6 C10 90.5(4) . . . . ?
C7 Fe1 C6 C10 -113.1(6) . . . . ?
C8 Fe1 C6 C10 -79.4(5) . . . . ?
C2 Fe1 C6 C10 -178.6(4) . . . . ?
C1 Fe1 C6 C10 137.0(4) . . . . ?
C10 C6 C7 C8 0.6(6) . . . . ?
Fe1 C6 C7 C8 -60.4(5) . . . . ?
C10 C6 C7 Fe1 61.1(4) . . . . ?
C10 Fe1 C7 C8 79.1(5) . . . . ?
C6 Fe1 C7 C8 121.3(7) . . . . ?
C3 Fe1 C7 C8 -48.3(6) . . . . ?
C4 Fe1 C7 C8 17.7(13) . . . . ?
C9 Fe1 C7 C8 35.0(5) . . . . ?
C5 Fe1 C7 C8 169.9(4) . . . . ?
C2 Fe1 C7 C8 -94.4(4) . . . . ?
C1 Fe1 C7 C8 -142.1(4) . . . . ?
C10 Fe1 C7 C6 -42.2(5) . . . . ?
C3 Fe1 C7 C6 -169.6(4) . . . . ?
C4 Fe1 C7 C6 -103.6(12) . . . . ?
C9 Fe1 C7 C6 -86.3(5) . . . . ?
C5 Fe1 C7 C6 48.6(7) . . . . ?
C8 Fe1 C7 C6 -121.3(7) . . . . ?
C2 Fe1 C7 C6 144.3(5) . . . . ?
C1 Fe1 C7 C6 96.6(5) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
Fe1 C7 C8 C9 -58.5(5) . . . . ?
C6 C7 C8 Fe1 58.1(4) . . . . ?
C10 Fe1 C8 C7 -84.8(5) . . . . ?
C6 Fe1 C8 C7 -38.0(5) . . . . ?
C3 Fe1 C8 C7 146.8(4) . . . . ?
C4 Fe1 C8 C7 -174.7(4) . . . . ?
C9 Fe1 C8 C7 -122.6(7) . . . . ?
C5 Fe1 C8 C7 -150.4(13) . . . . ?
C2 Fe1 C8 C7 104.0(4) . . . . ?
C1 Fe1 C8 C7 69.2(6) . . . . ?
C10 Fe1 C8 C9 37.8(5) . . . . ?
C6 Fe1 C8 C9 84.6(6) . . . . ?
C3 Fe1 C8 C9 -90.5(5) . . . . ?
C4 Fe1 C8 C9 -52.0(6) . . . . ?
C5 Fe1 C8 C9 -27.8(17) . . . . ?
C7 Fe1 C8 C9 122.6(7) . . . . ?
C2 Fe1 C8 C9 -133.4(4) . . . . ?
C1 Fe1 C8 C9 -168.1(4) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
Fe1 C8 C9 C10 -59.1(4) . . . . ?
C7 C8 C9 Fe1 59.0(5) . . . . ?
C10 Fe1 C9 C8 -119.8(7) . . . . ?
C6 Fe1 C9 C8 -79.1(6) . . . . ?
C3 Fe1 C9 C8 100.3(5) . . . . ?
C4 Fe1 C9 C8 142.0(5) . . . . ?
C5 Fe1 C9 C8 173.7(4) . . . . ?
C7 Fe1 C9 C8 -33.9(5) . . . . ?
C2 Fe1 C9 C8 69.8(5) . . . . ?
C1 Fe1 C9 C8 129.2(16) . . . . ?
C6 Fe1 C9 C10 40.7(5) . . . . ?
C3 Fe1 C9 C10 -139.8(4) . . . . ?
C4 Fe1 C9 C10 -98.1(4) . . . . ?
C5 Fe1 C9 C10 -66.4(5) . . . . ?
C7 Fe1 C9 C10 85.9(5) . . . . ?
C8 Fe1 C9 C10 119.8(7) . . . . ?
C2 Fe1 C9 C10 -170.3(4) . . . . ?
C1 Fe1 C9 C10 -111.0(16) . . . . ?
C8 C9 C10 C6 0.4(7) . . . . ?
Fe1 C9 C10 C6 -60.6(4) . . . . ?
C8 C9 C10 Fe1 61.0(5) . . . . ?
C7 C6 C10 C9 -0.6(6) . . . . ?
Fe1 C6 C10 C9 61.7(4) . . . . ?
C7 C6 C10 Fe1 -62.3(4) . . . . ?
C6 Fe1 C10 C9 -116.3(6) . . . . ?
C3 Fe1 C10 C9 56.7(5) . . . . ?
C4 Fe1 C10 C9 92.6(4) . . . . ?
C5 Fe1 C10 C9 135.0(4) . . . . ?
C7 Fe1 C10 C9 -75.3(4) . . . . ?
C8 Fe1 C10 C9 -35.5(4) . . . . ?
C2 Fe1 C10 C9 58.0(17) . . . . ?
C1 Fe1 C10 C9 167.3(4) . . . . ?
C3 Fe1 C10 C6 173.0(5) . . . . ?
C4 Fe1 C10 C6 -151.1(5) . . . . ?
C9 Fe1 C10 C6 116.3(6) . . . . ?
C5 Fe1 C10 C6 -108.6(5) . . . . ?
C7 Fe1 C10 C6 41.1(5) . . . . ?
C8 Fe1 C10 C6 80.8(5) . . . . ?
C2 Fe1 C10 C6 174.4(15) . . . . ?
C1 Fe1 C10 C6 -76.3(6) . . . . ?
C3 C2 C11 C16 -79.0(5) . . . . ?
C1 C2 C11 C16 110.2(5) . . . . ?
Fe1 C2 C11 C16 16.2(6) . . . . ?
C3 C2 C11 C12 97.3(5) . . . . ?
C1 C2 C11 C12 -73.5(5) . . . . ?
Fe1 C2 C11 C12 -167.6(3) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
C2 C11 C12 C13 -175.9(4) . . . . ?
C16 C11 C12 P2 -174.8(3) . . . . ?
C2 C11 C12 P2 8.9(5) . . . . ?
C23 P2 C12 C13 127.7(3) . . . . ?
C17 P2 C12 C13 16.1(4) . . . . ?
Pd1 P2 C12 C13 -108.2(3) . . . . ?
C23 P2 C12 C11 -57.2(4) . . . . ?
C17 P2 C12 C11 -168.7(3) . . . . ?
Pd1 P2 C12 C11 67.0(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
P2 C12 C13 C14 175.2(3) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C12 C11 C16 C15 0.1(6) . . . . ?
C2 C11 C16 C15 176.4(4) . . . . ?
C23 P2 C17 C18 163.8(3) . . . . ?
C12 P2 C17 C18 -84.0(4) . . . . ?
Pd1 P2 C17 C18 43.1(4) . . . . ?
C23 P2 C17 C22 -14.7(4) . . . . ?
C12 P2 C17 C22 97.4(4) . . . . ?
Pd1 P2 C17 C22 -135.4(4) . . . . ?
C22 C17 C18 C19 -1.5(7) . . . . ?
P2 C17 C18 C19 179.9(4) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 1.1(9) . . . . ?
C18 C17 C22 C21 1.5(7) . . . . ?
P2 C17 C22 C21 -180.0(4) . . . . ?
C20 C21 C22 C17 -1.3(9) . . . . ?
C17 P2 C23 C28 -110.9(3) . . . . ?
C12 P2 C23 C28 138.9(3) . . . . ?
Pd1 P2 C23 C28 10.9(4) . . . . ?
C17 P2 C23 C24 71.5(4) . . . . ?
C12 P2 C23 C24 -38.8(4) . . . . ?
Pd1 P2 C23 C24 -166.7(3) . . . . ?
C28 C23 C24 C25 0.8(6) . . . . ?
P2 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 -0.8(7) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C26 C27 C28 C23 -0.7(7) . . . . ?
C24 C23 C28 C27 -0.3(6) . . . . ?
P2 C23 C28 C27 -178.0(3) . . . . ?
C1 P1 C29 C34 145.4(4) . . . . ?
C35 P1 C29 C34 -104.1(4) . . . . ?
Pd1 P1 C29 C34 24.3(4) . . . . ?
C1 P1 C29 C30 -36.1(5) . . . . ?
C35 P1 C29 C30 74.4(4) . . . . ?
Pd1 P1 C29 C30 -157.3(4) . . . . ?
C34 C29 C30 C31 0.7(8) . . . . ?
P1 C29 C30 C31 -177.8(4) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C30 C31 C32 C33 -3.0(9) . . . . ?
C31 C32 C33 C34 2.5(10) . . . . ?
C32 C33 C34 C29 -0.5(10) . . . . ?
C30 C29 C34 C33 -1.1(8) . . . . ?
P1 C29 C34 C33 177.4(5) . . . . ?
C1 P1 C35 C36 90.5(4) . . . . ?
C29 P1 C35 C36 -26.5(5) . . . . ?
Pd1 P1 C35 C36 -150.6(4) . . . . ?
C1 P1 C35 C40 -83.7(4) . . . . ?
C29 P1 C35 C40 159.3(4) . . . . ?
Pd1 P1 C35 C40 35.1(4) . . . . ?
C40 C35 C36 C37 0.1(8) . . . . ?
P1 C35 C36 C37 -174.0(5) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C36 C37 C38 C39 0.7(11) . . . . ?
C37 C38 C39 C40 -0.3(10) . . . . ?
C38 C39 C40 C35 -0.1(8) . . . . ?
C36 C35 C40 C39 0.2(7) . . . . ?
P1 C35 C40 C39 174.6(4) . . . . ?
C42B Pd1 C42A C43 -73.0(11) . . . . ?
C41 Pd1 C42A C43 -148.1(13) . . . . ?
P1 Pd1 C42A C43 -170.5(4) . . . . ?
P2 Pd1 C42A C43 30.7(10) . . . . ?
C42B Pd1 C42A C41 75.1(11) . . . . ?
C43 Pd1 C42A C41 148.1(13) . . . . ?
P1 Pd1 C42A C41 -22.4(10) . . . . ?
P2 Pd1 C42A C41 178.8(4) . . . . ?
C42A Pd1 C42B C43 69.2(11) . . . . ?
C41 Pd1 C42B C43 137.2(7) . . . . ?
P1 Pd1 C42B C43 175.0(4) . . . . ?
P2 Pd1 C42B C43 -29.5(6) . . . . ?
C42A Pd1 C42B C41 -67.9(11) . . . . ?
C43 Pd1 C42B C41 -137.2(7) . . . . ?
P1 Pd1 C42B C41 37.9(5) . . . . ?
P2 Pd1 C42B C41 -166.7(3) . . . . ?
C43 C42A C41 C42B -36.3(12) . . . . ?
Pd1 C42A C41 C42B -81.1(10) . . . . ?
C43 C42A C41 Pd1 44.8(15) . . . . ?
C43 C42B C41 C42A 30.6(11) . . . . ?
Pd1 C42B C41 C42A 83.7(12) . . . . ?
C43 C42B C41 Pd1 -53.1(7) . . . . ?
C42B Pd1 C41 C42A -44.9(7) . . . . ?
C43 Pd1 C41 C42A -19.2(8) . . . . ?
P1 Pd1 C41 C42A 163.4(8) . . . . ?
P2 Pd1 C41 C42A -3.5(12) . . . . ?
C42A Pd1 C41 C42B 44.9(7) . . . . ?
C43 Pd1 C41 C42B 25.7(4) . . . . ?
P1 Pd1 C41 C42B -151.7(4) . . . . ?
P2 Pd1 C41 C42B 41.4(9) . . . . ?
C41 C42A C43 C42B 36.8(13) . . . . ?
Pd1 C42A C43 C42B 81.5(10) . . . . ?
C41 C42A C43 Pd1 -44.7(15) . . . . ?
C41 C42B C43 C42A -30.3(11) . . . . ?
Pd1 C42B C43 C42A -83.0(12) . . . . ?
C41 C42B C43 Pd1 52.7(7) . . . . ?
C42B Pd1 C43 C42A 45.6(7) . . . . ?
C41 Pd1 C43 C42A 19.3(8) . . . . ?
P1 Pd1 C43 C42A 30.0(13) . . . . ?
P2 Pd1 C43 C42A -156.6(8) . . . . ?
C42A Pd1 C43 C42B -45.6(7) . . . . ?
C41 Pd1 C43 C42B -26.3(5) . . . . ?
P1 Pd1 C43 C42B -15.6(11) . . . . ?
P2 Pd1 C43 C42B 157.8(4) . . . . ?