# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Walter Weissensteiner'
_publ_contact_author_email       WALTER.WEISSENSTEINER@UNIVIE.AC.AT

_publ_section_title              
;
Synthesis, coordination behaviour, structural features
and use in asymmetric hydrogenations of bifep-type biferrocenes
;
loop_
_publ_author_name
'Walter Weissensteiner'
'Gustavo Espino'
'Felix A. Jalon'
'Blanca R. Manzano'
'Kurt Mereiter'
;
M.Puchberger
;
'Felix Spindler'
'Li Xiao'

# Attachment 'B816544K_cif_revised.cif'

# Supporting information on 4 crystal structure in CIF-format for the
# contribution to Dalton Transactions:

# Synthesis, coordination behaviour, structural features and use in
# asymmetric hydrogenations of bifep-type biferrocenes

# Gustavo Espino, Li Xiao, Michael Puchberger, Kurt Mereiter, Felix Spindler,
# Blanca R. Manzano, Felix A. Jalon and Walter Weissensteiner

# Compound Designation in CIF
# (Sp,Sp)-1 = bifep = compound (1) 1-903
# (Sp,Sp)-[PdCl2(1)], compound (10) = 10-576
# (Sp,Sp)-[PdCl2(4)], compound (11) = 11-573
# (Sp,Sp)-[RuCl(C6H6)(1)]PF6, compound (15) = 15-697

# ===========================================================================
#
data_1-903
_database_code_depnum_ccdc_archive 'CCDC 655658'

# start Validation Reply Form
_vrf_PLAT220_1-903               
;
PROBLEM:
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.86 Ratio
RESPONSE:
One phenyl ring (C21 though C26) shows a larger anisotropy in
displacement parameters parallel approximately to the ring plane.
;
_vrf_PLAT094_1-903               
;
PROBLEM:
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.00
RESPONSE:
Not unusual for large flexible complexes.
;
_vrf_PLAT222_1-903               
;
PROBLEM:
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.21 Ratio
RESPONSE:
See PLAT220.
;
_vrf_REFLT03_1-903               
;
PROBLEM:
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel
pairs is correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
>From the CIF: _diffrn_reflns_theta_max 30.04
>From the CIF: _reflns_number_total 10101
Count of symmetry unique reflns 5642
Completeness (_total/calc) 179.03%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 4459
Fraction of Friedel pairs measured 0.790
Are heavy atom types Z>Si present yes
RESPONSE:
Estimate is correct.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(Sp,Sp)-2,2"-Bis(diphenylphosphino)-1,1"-biferrocene
;
_chemical_name_common            
(Sp,Sp)-2,2''-Bis(diphenylphosphino)-1,1''-biferrocene
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Fe2 P2'
_chemical_formula_sum            'C44 H36 Fe2 P2'
_chemical_formula_weight         738.37
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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                   8.5119(7)
_cell_length_b                   18.2877(15)
_cell_length_c                   22.2993(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3471.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.81

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'program SADABS'

_exptl_special_details           
;
Crystal by vapour diffusion of Et2O into a CHCl3 solution.
Bruker Smart APEX CCD platform 3-axis diffractometer.
Hemisphere data collection with 600+435+230 frames and 0.3deg
and 5sec per frame.
;

_diffrn_ambient_temperature      173(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_standards_decay_%        0
_diffrn_reflns_number            27639
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         30.04
_reflns_number_total             10101
_reflns_number_gt                9347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0597P)^2^+0.1101P] 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   -0.017(12)
_refine_ls_number_reflns         10101
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.17708(4) 0.636608(19) 0.094754(14) 0.02236(8) Uani 1 1 d . . .
Fe2 Fe 0.06183(4) 0.797485(19) 0.234537(16) 0.02466(8) Uani 1 1 d . . .
P1 P 0.50242(8) 0.59965(4) 0.18167(3) 0.02641(13) Uani 1 1 d . . .
P2 P 0.01474(7) 0.64350(4) 0.32300(3) 0.02269(12) Uani 1 1 d . . .
C1 C 0.1739(3) 0.64065(12) 0.18643(9) 0.0196(4) Uani 1 1 d . . .
C2 C 0.2957(3) 0.59150(12) 0.16494(10) 0.0198(4) Uani 1 1 d . . .
C3 C 0.2184(3) 0.53536(13) 0.13040(10) 0.0231(5) Uani 1 1 d . . .
H3 H 0.2716 0.4938 0.1094 0.028 Uiso 1 1 calc R . .
C4 C 0.0552(3) 0.54941(13) 0.13045(10) 0.0247(5) Uani 1 1 d . . .
H4 H -0.0264 0.5199 0.1092 0.030 Uiso 1 1 calc R . .
C5 C 0.0269(3) 0.61379(13) 0.16476(10) 0.0232(5) Uani 1 1 d . . .
H5 H -0.0779 0.6370 0.1716 0.028 Uiso 1 1 calc R . .
C6 C 0.1969(3) 0.70458(12) 0.22595(9) 0.0206(4) Uani 1 1 d . . .
C7 C 0.1345(3) 0.71178(13) 0.28627(10) 0.0224(5) Uani 1 1 d . . .
C8 C 0.1920(3) 0.78013(13) 0.30951(12) 0.0297(5) Uani 1 1 d . . .
H8 H 0.1691 0.8004 0.3502 0.036 Uiso 1 1 calc R . .
C9 C 0.2863(3) 0.81407(14) 0.26502(13) 0.0311(5) Uani 1 1 d . . .
H9 H 0.3400 0.8625 0.2689 0.037 Uiso 1 1 calc R . .
C10 C 0.2904(3) 0.76790(13) 0.21398(11) 0.0259(5) Uani 1 1 d . . .
H10 H 0.3461 0.7787 0.1755 0.031 Uiso 1 1 calc R . .
C11 C 0.1726(4) 0.74277(16) 0.06551(12) 0.0389(7) Uani 1 1 d . . .
H11 H 0.1535 0.7869 0.0910 0.047 Uiso 1 1 calc R . .
C12 C 0.3201(4) 0.71083(16) 0.05349(12) 0.0391(7) Uani 1 1 d . . .
H12 H 0.4236 0.7285 0.0690 0.047 Uiso 1 1 calc R . .
C13 C 0.2968(4) 0.64939(17) 0.01511(11) 0.0404(7) Uani 1 1 d . . .
H13 H 0.3804 0.6163 -0.0009 0.048 Uiso 1 1 calc R . .
C14 C 0.1332(4) 0.64361(19) 0.00409(12) 0.0422(7) Uani 1 1 d . . .
H14 H 0.0811 0.6053 -0.0209 0.051 Uiso 1 1 calc R . .
C15 C 0.0555(4) 0.70076(17) 0.03557(12) 0.0415(7) Uani 1 1 d . . .
H15 H -0.0602 0.7102 0.0360 0.050 Uiso 1 1 calc R . .
C16 C -0.1083(3) 0.80404(16) 0.16850(14) 0.0353(6) Uani 1 1 d . . .
H16 H -0.1180 0.7712 0.1328 0.042 Uiso 1 1 calc R . .
C17 C -0.1785(4) 0.79261(16) 0.22534(14) 0.0375(6) Uani 1 1 d . . .
H17 H -0.2465 0.7502 0.2366 0.045 Uiso 1 1 calc R . .
C18 C -0.1352(4) 0.85079(16) 0.26354(15) 0.0389(6) Uani 1 1 d . . .
H18 H -0.1684 0.8572 0.3062 0.047 Uiso 1 1 calc R . .
C19 C -0.0369(4) 0.89922(15) 0.23021(14) 0.0391(7) Uani 1 1 d . . .
H19 H 0.0109 0.9456 0.2454 0.047 Uiso 1 1 calc R . .
C20 C -0.0208(4) 0.87032(15) 0.17135(13) 0.0368(6) Uani 1 1 d . . .
H20 H 0.0417 0.8924 0.1380 0.044 Uiso 1 1 calc R . .
C21 C 0.5915(3) 0.54741(19) 0.11971(12) 0.0347(6) Uani 1 1 d . . .
C22 C 0.5994(4) 0.4719(2) 0.11850(14) 0.0448(8) Uani 1 1 d . . .
H22 H 0.5580 0.4443 0.1510 0.054 Uiso 1 1 calc R . .
C23 C 0.6687(5) 0.4356(3) 0.06932(17) 0.0636(12) Uani 1 1 d . . .
H23 H 0.6744 0.3837 0.0685 0.076 Uiso 1 1 calc R . .
C24 C 0.7285(4) 0.4767(4) 0.02218(17) 0.0751(16) Uani 1 1 d . . .
H24 H 0.7750 0.4526 -0.0112 0.090 Uiso 1 1 calc R . .
C25 C 0.7212(4) 0.5515(3) 0.02329(16) 0.0696(14) Uani 1 1 d . . .
H25 H 0.7620 0.5790 -0.0093 0.084 Uiso 1 1 calc R . .
C26 C 0.6543(4) 0.5871(2) 0.07182(14) 0.0483(8) Uani 1 1 d . . .
H26 H 0.6512 0.6390 0.0726 0.058 Uiso 1 1 calc R . .
C27 C 0.5250(3) 0.53662(13) 0.24467(10) 0.0230(5) Uani 1 1 d . . .
C28 C 0.6707(3) 0.53645(14) 0.27342(11) 0.0276(5) Uani 1 1 d . . .
H28 H 0.7531 0.5665 0.2586 0.033 Uiso 1 1 calc R . .
C29 C 0.6967(3) 0.49276(15) 0.32346(12) 0.0333(6) Uani 1 1 d . . .
H29 H 0.7955 0.4939 0.3433 0.040 Uiso 1 1 calc R . .
C30 C 0.5778(4) 0.44744(15) 0.34442(12) 0.0347(6) Uani 1 1 d . . .
H30 H 0.5960 0.4170 0.3782 0.042 Uiso 1 1 calc R . .
C31 C 0.4335(4) 0.44652(15) 0.31638(12) 0.0346(6) Uani 1 1 d . . .
H31 H 0.3524 0.4156 0.3309 0.041 Uiso 1 1 calc R . .
C32 C 0.4068(3) 0.49125(15) 0.26659(12) 0.0296(5) Uani 1 1 d . . .
H32 H 0.3071 0.4907 0.2475 0.036 Uiso 1 1 calc R . .
C33 C -0.1101(3) 0.70032(14) 0.37154(11) 0.0280(5) Uani 1 1 d . . .
C34 C -0.0546(4) 0.73626(18) 0.42291(13) 0.0419(7) Uani 1 1 d . . .
H34 H 0.0510 0.7295 0.4355 0.050 Uiso 1 1 calc R . .
C35 C -0.1541(6) 0.7817(2) 0.45534(15) 0.0567(10) Uani 1 1 d . . .
H35 H -0.1156 0.8061 0.4899 0.068 Uiso 1 1 calc R . .
C36 C -0.3082(5) 0.7917(2) 0.43788(16) 0.0571(10) Uani 1 1 d . . .
H36 H -0.3750 0.8230 0.4604 0.069 Uiso 1 1 calc R . .
C37 C -0.3652(4) 0.75615(18) 0.38764(17) 0.0481(8) Uani 1 1 d . . .
H37 H -0.4708 0.7635 0.3752 0.058 Uiso 1 1 calc R . .
C38 C -0.2675(3) 0.70959(15) 0.35547(13) 0.0343(6) Uani 1 1 d . . .
H38 H -0.3083 0.6837 0.3220 0.041 Uiso 1 1 calc R . .
C39 C 0.1531(3) 0.60817(13) 0.37860(11) 0.0257(5) Uani 1 1 d . . .
C40 C 0.0929(4) 0.56531(15) 0.42519(12) 0.0344(6) Uani 1 1 d . . .
H40 H -0.0166 0.5554 0.4267 0.041 Uiso 1 1 calc R . .
C41 C 0.1906(4) 0.53712(16) 0.46928(13) 0.0392(7) Uani 1 1 d . . .
H41 H 0.1474 0.5095 0.5013 0.047 Uiso 1 1 calc R . .
C42 C 0.3499(4) 0.54907(16) 0.46668(13) 0.0382(7) Uani 1 1 d . . .
H42 H 0.4168 0.5297 0.4968 0.046 Uiso 1 1 calc R . .
C43 C 0.4123(4) 0.58946(15) 0.41985(13) 0.0353(6) Uani 1 1 d . . .
H43 H 0.5226 0.5969 0.4175 0.042 Uiso 1 1 calc R . .
C44 C 0.3151(3) 0.61901(13) 0.37640(11) 0.0278(5) Uani 1 1 d . . .
H44 H 0.3593 0.6470 0.3447 0.033 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 0.02587(17) 0.02471(16) 0.01651(13) 0.00411(12) -0.00163(13) 0.00022(14)
Fe2 0.02610(18) 0.01912(15) 0.02876(17) 0.00036(13) -0.00107(15) 0.00040(13)
P1 0.0182(3) 0.0348(3) 0.0262(3) 0.0040(2) -0.0004(2) -0.0024(2)
P2 0.0225(3) 0.0258(3) 0.0198(2) -0.0014(2) 0.0010(2) -0.0024(2)
C1 0.0201(10) 0.0200(9) 0.0185(9) 0.0060(8) -0.0016(8) -0.0005(9)
C2 0.0196(11) 0.0211(10) 0.0185(9) 0.0036(8) -0.0004(8) -0.0031(8)
C3 0.0260(12) 0.0223(10) 0.0210(10) 0.0000(8) -0.0024(9) -0.0010(9)
C4 0.0259(12) 0.0260(11) 0.0222(10) -0.0004(9) -0.0039(10) -0.0026(9)
C5 0.0204(12) 0.0275(11) 0.0216(10) 0.0039(8) -0.0036(9) -0.0010(8)
C6 0.0204(11) 0.0212(10) 0.0203(9) 0.0021(8) -0.0038(8) -0.0012(9)
C7 0.0245(12) 0.0223(11) 0.0203(10) -0.0002(8) -0.0012(9) -0.0017(9)
C8 0.0340(15) 0.0269(12) 0.0282(11) -0.0062(9) -0.0034(11) -0.0027(10)
C9 0.0310(14) 0.0247(12) 0.0374(13) -0.0014(10) -0.0039(12) -0.0065(10)
C10 0.0238(12) 0.0257(11) 0.0283(11) 0.0049(9) -0.0007(10) -0.0038(9)
C11 0.0559(19) 0.0317(14) 0.0290(13) 0.0117(11) 0.0023(14) 0.0006(14)
C12 0.0526(19) 0.0371(15) 0.0275(12) 0.0125(11) 0.0101(13) -0.0095(14)
C13 0.058(2) 0.0417(16) 0.0211(11) 0.0082(11) 0.0086(12) 0.0032(14)
C14 0.060(2) 0.0468(17) 0.0204(11) 0.0066(12) -0.0046(12) 0.0030(15)
C15 0.0527(18) 0.0438(16) 0.0280(12) 0.0147(12) -0.0080(13) 0.0079(15)
C16 0.0329(14) 0.0292(13) 0.0439(15) 0.0052(12) -0.0087(13) 0.0043(11)
C17 0.0282(13) 0.0330(13) 0.0513(16) 0.0061(13) -0.0033(13) 0.0022(12)
C18 0.0374(15) 0.0331(14) 0.0462(15) -0.0003(13) 0.0037(13) 0.0088(11)
C19 0.0429(17) 0.0244(12) 0.0500(16) -0.0020(12) -0.0015(14) 0.0049(11)
C20 0.0396(16) 0.0265(13) 0.0442(15) 0.0081(11) -0.0024(13) 0.0043(11)
C21 0.0176(12) 0.0584(18) 0.0283(12) -0.0021(12) -0.0010(10) 0.0050(11)
C22 0.0325(16) 0.064(2) 0.0378(15) -0.0101(15) -0.0035(13) 0.0134(14)
C23 0.0356(18) 0.099(3) 0.057(2) -0.040(2) -0.0106(17) 0.025(2)
C24 0.0237(16) 0.163(5) 0.0390(18) -0.041(3) -0.0030(14) 0.020(2)
C25 0.0238(16) 0.150(5) 0.0350(17) 0.001(2) 0.0067(14) -0.003(2)
C26 0.0228(14) 0.087(3) 0.0354(14) 0.0039(16) 0.0024(12) -0.0055(15)
C27 0.0224(12) 0.0239(11) 0.0227(10) -0.0032(8) -0.0028(9) 0.0001(9)
C28 0.0217(11) 0.0314(12) 0.0297(12) -0.0038(10) -0.0033(10) -0.0005(10)
C29 0.0325(14) 0.0347(13) 0.0328(13) -0.0066(11) -0.0118(12) 0.0087(11)
C30 0.0467(17) 0.0294(13) 0.0278(12) -0.0007(10) -0.0079(12) 0.0087(12)
C31 0.0399(15) 0.0336(13) 0.0303(12) 0.0040(11) -0.0021(12) -0.0082(12)
C32 0.0258(13) 0.0329(13) 0.0302(12) 0.0000(10) -0.0060(11) -0.0049(10)
C33 0.0318(13) 0.0270(12) 0.0251(11) 0.0006(10) 0.0079(10) 0.0006(10)
C34 0.0478(18) 0.0460(17) 0.0321(13) -0.0084(12) -0.0003(14) 0.0053(14)
C35 0.081(3) 0.052(2) 0.0364(15) -0.0193(14) 0.0065(18) 0.0113(19)
C36 0.065(3) 0.053(2) 0.0529(19) -0.0095(17) 0.0264(19) 0.0138(19)
C37 0.0350(17) 0.0423(17) 0.067(2) -0.0006(15) 0.0188(16) 0.0053(13)
C38 0.0311(14) 0.0317(13) 0.0402(14) -0.0003(11) 0.0100(12) -0.0034(11)
C39 0.0289(13) 0.0274(11) 0.0208(10) -0.0014(9) 0.0007(10) -0.0002(10)
C40 0.0349(16) 0.0352(14) 0.0332(13) 0.0065(11) 0.0016(12) -0.0049(11)
C41 0.0502(19) 0.0371(15) 0.0303(13) 0.0108(11) 0.0030(14) 0.0000(14)
C42 0.0449(18) 0.0383(15) 0.0314(13) 0.0067(11) -0.0097(13) 0.0091(13)
C43 0.0339(15) 0.0347(14) 0.0374(14) -0.0022(11) -0.0044(12) 0.0050(11)
C44 0.0271(13) 0.0271(11) 0.0292(11) 0.0001(9) 0.0029(11) 0.0012(10)

_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 C2 2.037(2) . ?
Fe1 C12 2.042(3) . ?
Fe1 C3 2.045(2) . ?
Fe1 C1 2.046(2) . ?
Fe1 C15 2.047(3) . ?
Fe1 C11 2.048(3) . ?
Fe1 C14 2.060(3) . ?
Fe1 C5 2.060(2) . ?
Fe1 C13 2.061(3) . ?
Fe1 C4 2.062(3) . ?
Fe2 C8 2.031(3) . ?
Fe2 C7 2.042(2) . ?
Fe2 C19 2.044(3) . ?
Fe2 C18 2.045(3) . ?
Fe2 C9 2.051(3) . ?
Fe2 C17 2.058(3) . ?
Fe2 C6 2.061(2) . ?
Fe2 C20 2.062(3) . ?
Fe2 C16 2.069(3) . ?
Fe2 C10 2.071(3) . ?
P1 C2 1.805(2) . ?
P1 C27 1.827(2) . ?
P1 C21 1.843(3) . ?
P2 C7 1.808(2) . ?
P2 C39 1.828(3) . ?
P2 C33 1.839(3) . ?
C1 C5 1.428(3) . ?
C1 C2 1.454(3) . ?
C1 C6 1.477(3) . ?
C2 C3 1.442(3) . ?
C3 C4 1.413(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.425(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.430(3) . ?
C6 C7 1.452(3) . ?
C7 C8 1.439(3) . ?
C8 C9 1.419(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.418(4) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.410(5) . ?
C11 C15 1.425(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.426(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.417(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.422(5) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16 C17 1.417(4) . ?
C16 C20 1.425(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.412(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.427(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.421(4) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C21 C22 1.383(5) . ?
C21 C26 1.398(4) . ?
C22 C23 1.411(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.393(4) . ?
C27 C28 1.396(3) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.394(4) . ?
C39 C40 1.399(4) . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 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
C2 Fe1 C12 108.65(12) . . ?
C2 Fe1 C3 41.38(9) . . ?
C12 Fe1 C3 132.39(12) . . ?
C2 Fe1 C1 41.71(9) . . ?
C12 Fe1 C1 115.73(11) . . ?
C3 Fe1 C1 69.31(9) . . ?
C2 Fe1 C15 168.01(11) . . ?
C12 Fe1 C15 68.28(14) . . ?
C3 Fe1 C15 148.92(12) . . ?
C1 Fe1 C15 128.09(11) . . ?
C2 Fe1 C11 129.61(11) . . ?
C12 Fe1 C11 40.33(14) . . ?
C3 Fe1 C11 170.02(13) . . ?
C1 Fe1 C11 106.48(10) . . ?
C15 Fe1 C11 40.72(14) . . ?
C2 Fe1 C14 150.35(12) . . ?
C12 Fe1 C14 67.95(13) . . ?
C3 Fe1 C14 117.96(12) . . ?
C1 Fe1 C14 167.44(12) . . ?
C15 Fe1 C14 40.52(13) . . ?
C11 Fe1 C14 67.99(13) . . ?
C2 Fe1 C5 69.11(9) . . ?
C12 Fe1 C5 147.76(11) . . ?
C3 Fe1 C5 68.21(10) . . ?
C1 Fe1 C5 40.71(9) . . ?
C15 Fe1 C5 106.92(12) . . ?
C11 Fe1 C5 114.94(12) . . ?
C14 Fe1 C5 130.07(12) . . ?
C2 Fe1 C13 117.59(12) . . ?
C12 Fe1 C13 40.68(12) . . ?
C3 Fe1 C13 110.65(11) . . ?
C1 Fe1 C13 149.73(12) . . ?
C15 Fe1 C13 68.23(14) . . ?
C11 Fe1 C13 68.11(12) . . ?
C14 Fe1 C13 40.24(14) . . ?
C5 Fe1 C13 169.31(12) . . ?
C2 Fe1 C4 68.88(9) . . ?
C12 Fe1 C4 171.00(12) . . ?
C3 Fe1 C4 40.23(10) . . ?
C1 Fe1 C4 68.63(9) . . ?
C15 Fe1 C4 115.97(13) . . ?
C11 Fe1 C4 147.83(13) . . ?
C14 Fe1 C4 109.62(12) . . ?
C5 Fe1 C4 40.43(10) . . ?
C13 Fe1 C4 131.99(11) . . ?
C8 Fe2 C7 41.38(9) . . ?
C8 Fe2 C19 113.93(11) . . ?
C7 Fe2 C19 148.21(11) . . ?
C8 Fe2 C18 105.17(12) . . ?
C7 Fe2 C18 115.83(11) . . ?
C19 Fe2 C18 40.86(12) . . ?
C8 Fe2 C9 40.69(11) . . ?
C7 Fe2 C9 69.14(10) . . ?
C19 Fe2 C9 105.32(12) . . ?
C18 Fe2 C9 126.08(12) . . ?
C8 Fe2 C17 128.15(12) . . ?
C7 Fe2 C17 108.92(11) . . ?
C19 Fe2 C17 68.03(12) . . ?
C18 Fe2 C17 40.26(12) . . ?
C9 Fe2 C17 164.96(12) . . ?
C8 Fe2 C6 69.09(9) . . ?
C7 Fe2 C6 41.46(9) . . ?
C19 Fe2 C6 167.35(11) . . ?
C18 Fe2 C6 151.67(11) . . ?
C9 Fe2 C6 68.45(10) . . ?
C17 Fe2 C6 120.65(11) . . ?
C8 Fe2 C20 148.14(11) . . ?
C7 Fe2 C20 170.03(11) . . ?
C19 Fe2 C20 40.50(12) . . ?
C18 Fe2 C20 68.20(12) . . ?
C9 Fe2 C20 116.65(11) . . ?
C17 Fe2 C20 67.74(12) . . ?
C6 Fe2 C20 131.25(10) . . ?
C8 Fe2 C16 167.69(12) . . ?
C7 Fe2 C16 131.19(11) . . ?
C19 Fe2 C16 68.02(12) . . ?
C18 Fe2 C16 67.87(13) . . ?
C9 Fe2 C16 151.60(12) . . ?
C17 Fe2 C16 40.15(12) . . ?
C6 Fe2 C16 111.86(10) . . ?
C20 Fe2 C16 40.34(11) . . ?
C8 Fe2 C10 68.20(11) . . ?
C7 Fe2 C10 68.89(10) . . ?
C19 Fe2 C10 127.86(12) . . ?
C18 Fe2 C10 164.83(11) . . ?
C9 Fe2 C10 40.23(10) . . ?
C17 Fe2 C10 154.24(11) . . ?
C6 Fe2 C10 40.51(9) . . ?
C20 Fe2 C10 109.74(11) . . ?
C16 Fe2 C10 121.02(11) . . ?
C2 P1 C27 102.10(11) . . ?
C2 P1 C21 101.72(12) . . ?
C27 P1 C21 101.89(13) . . ?
C7 P2 C39 100.83(12) . . ?
C7 P2 C33 101.66(11) . . ?
C39 P2 C33 99.95(12) . . ?
C5 C1 C2 107.49(19) . . ?
C5 C1 C6 126.2(2) . . ?
C2 C1 C6 126.3(2) . . ?
C5 C1 Fe1 70.19(12) . . ?
C2 C1 Fe1 68.82(12) . . ?
C6 C1 Fe1 128.54(15) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 P1 127.88(18) . . ?
C1 C2 P1 125.19(17) . . ?
C3 C2 Fe1 69.62(13) . . ?
C1 C2 Fe1 69.47(12) . . ?
P1 C2 Fe1 127.49(12) . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 Fe1 70.52(14) . . ?
C2 C3 Fe1 69.00(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 108.5(2) . . ?
C3 C4 Fe1 69.25(14) . . ?
C5 C4 Fe1 69.71(14) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 Fe1 69.86(14) . . ?
C1 C5 Fe1 69.10(13) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 107.6(2) . . ?
C10 C6 C1 127.1(2) . . ?
C7 C6 C1 125.2(2) . . ?
C10 C6 Fe2 70.14(14) . . ?
C7 C6 Fe2 68.59(13) . . ?
C1 C6 Fe2 129.34(16) . . ?
C8 C7 C6 106.7(2) . . ?
C8 C7 P2 128.95(18) . . ?
C6 C7 P2 124.27(18) . . ?
C8 C7 Fe2 68.89(14) . . ?
C6 C7 Fe2 69.95(13) . . ?
P2 C7 Fe2 127.96(14) . . ?
C9 C8 C7 108.7(2) . . ?
C9 C8 Fe2 70.42(15) . . ?
C7 C8 Fe2 69.74(14) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe2 C8 H8 125.6 . . ?
C10 C9 C8 108.3(2) . . ?
C10 C9 Fe2 70.65(15) . . ?
C8 C9 Fe2 68.89(15) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe2 C9 H9 125.8 . . ?
C9 C10 C6 108.6(2) . . ?
C9 C10 Fe2 69.12(15) . . ?
C6 C10 Fe2 69.35(14) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe2 C10 H10 125.7 . . ?
C12 C11 C15 108.1(3) . . ?
C12 C11 Fe1 69.61(16) . . ?
C15 C11 Fe1 69.58(17) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 H11 126.0 . . ?
Fe1 C11 H11 126.0 . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 Fe1 70.06(17) . . ?
C13 C12 Fe1 70.34(17) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
Fe1 C12 H12 125.8 . . ?
C14 C13 C12 107.4(3) . . ?
C14 C13 Fe1 69.85(17) . . ?
C12 C13 Fe1 68.97(15) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
Fe1 C13 H13 126.3 . . ?
C13 C14 C15 108.4(3) . . ?
C13 C14 Fe1 69.91(16) . . ?
C15 C14 Fe1 69.24(15) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 125.8 . . ?
C14 C15 C11 107.6(3) . . ?
C14 C15 Fe1 70.24(17) . . ?
C11 C15 Fe1 69.71(16) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 126.2 . . ?
C17 C16 C20 107.8(3) . . ?
C17 C16 Fe2 69.51(17) . . ?
C20 C16 Fe2 69.58(16) . . ?
C17 C16 H16 126.1 . . ?
C20 C16 H16 126.1 . . ?
Fe2 C16 H16 126.1 . . ?
C18 C17 C16 108.6(3) . . ?
C18 C17 Fe2 69.35(18) . . ?
C16 C17 Fe2 70.34(17) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe2 C17 H17 125.7 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 Fe2 70.39(17) . . ?
C19 C18 Fe2 69.54(17) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 126.1 . . ?
C20 C19 C18 107.9(3) . . ?
C20 C19 Fe2 70.45(16) . . ?
C18 C19 Fe2 69.60(16) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe2 C19 H19 126.1 . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 Fe2 69.04(16) . . ?
C16 C20 Fe2 70.08(16) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe2 C20 H20 126.1 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 123.5(2) . . ?
C26 C21 P1 117.5(3) . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.6(2) . . ?
C32 C27 P1 124.72(19) . . ?
C28 C27 P1 116.62(19) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.7(2) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 P2 118.1(2) . . ?
C34 C33 P2 123.5(2) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C44 C39 C40 117.9(2) . . ?
C44 C39 P2 124.3(2) . . ?
C40 C39 P2 117.8(2) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?

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
C2 Fe1 C1 C5 -118.83(19) . . . . ?
C12 Fe1 C1 C5 151.58(16) . . . . ?
C3 Fe1 C1 C5 -80.25(15) . . . . ?
C15 Fe1 C1 C5 69.9(2) . . . . ?
C11 Fe1 C1 C5 109.30(17) . . . . ?
C14 Fe1 C1 C5 47.3(6) . . . . ?
C13 Fe1 C1 C5 -176.0(2) . . . . ?
C4 Fe1 C1 C5 -37.02(14) . . . . ?
C12 Fe1 C1 C2 -89.59(16) . . . . ?
C3 Fe1 C1 C2 38.58(13) . . . . ?
C15 Fe1 C1 C2 -171.29(17) . . . . ?
C11 Fe1 C1 C2 -131.87(16) . . . . ?
C14 Fe1 C1 C2 166.1(5) . . . . ?
C5 Fe1 C1 C2 118.83(19) . . . . ?
C13 Fe1 C1 C2 -57.2(3) . . . . ?
C4 Fe1 C1 C2 81.81(14) . . . . ?
C2 Fe1 C1 C6 120.1(3) . . . . ?
C12 Fe1 C1 C6 30.6(3) . . . . ?
C3 Fe1 C1 C6 158.7(2) . . . . ?
C15 Fe1 C1 C6 -51.1(3) . . . . ?
C11 Fe1 C1 C6 -11.7(2) . . . . ?
C14 Fe1 C1 C6 -73.7(6) . . . . ?
C5 Fe1 C1 C6 -121.0(3) . . . . ?
C13 Fe1 C1 C6 62.9(3) . . . . ?
C4 Fe1 C1 C6 -158.0(2) . . . . ?
C5 C1 C2 C3 -0.1(2) . . . . ?
C6 C1 C2 C3 177.2(2) . . . . ?
Fe1 C1 C2 C3 -59.84(15) . . . . ?
C5 C1 C2 P1 -178.13(16) . . . . ?
C6 C1 C2 P1 -0.9(3) . . . . ?
Fe1 C1 C2 P1 122.09(17) . . . . ?
C5 C1 C2 Fe1 59.79(14) . . . . ?
C6 C1 C2 Fe1 -123.0(2) . . . . ?
C27 P1 C2 C3 -81.1(2) . . . . ?
C21 P1 C2 C3 23.9(2) . . . . ?
C27 P1 C2 C1 96.5(2) . . . . ?
C21 P1 C2 C1 -158.4(2) . . . . ?
C27 P1 C2 Fe1 -173.46(14) . . . . ?
C21 P1 C2 Fe1 -68.41(18) . . . . ?
C12 Fe1 C2 C3 -133.89(15) . . . . ?
C1 Fe1 C2 C3 118.05(19) . . . . ?
C15 Fe1 C2 C3 153.0(6) . . . . ?
C11 Fe1 C2 C3 -173.99(17) . . . . ?
C14 Fe1 C2 C3 -55.9(3) . . . . ?
C5 Fe1 C2 C3 80.35(15) . . . . ?
C13 Fe1 C2 C3 -90.50(17) . . . . ?
C4 Fe1 C2 C3 36.90(14) . . . . ?
C12 Fe1 C2 C1 108.06(15) . . . . ?
C3 Fe1 C2 C1 -118.05(19) . . . . ?
C15 Fe1 C2 C1 35.0(6) . . . . ?
C11 Fe1 C2 C1 67.96(19) . . . . ?
C14 Fe1 C2 C1 -174.0(2) . . . . ?
C5 Fe1 C2 C1 -37.70(13) . . . . ?
C13 Fe1 C2 C1 151.45(14) . . . . ?
C4 Fe1 C2 C1 -81.15(14) . . . . ?
C12 Fe1 C2 P1 -11.17(19) . . . . ?
C3 Fe1 C2 P1 122.7(2) . . . . ?
C1 Fe1 C2 P1 -119.2(2) . . . . ?
C15 Fe1 C2 P1 -84.2(6) . . . . ?
C11 Fe1 C2 P1 -51.3(2) . . . . ?
C14 Fe1 C2 P1 66.8(3) . . . . ?
C5 Fe1 C2 P1 -156.93(18) . . . . ?
C13 Fe1 C2 P1 32.2(2) . . . . ?
C4 Fe1 C2 P1 159.62(18) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
P1 C2 C3 C4 178.14(17) . . . . ?
Fe1 C2 C3 C4 -59.61(17) . . . . ?
C1 C2 C3 Fe1 59.75(14) . . . . ?
P1 C2 C3 Fe1 -122.25(19) . . . . ?
C2 Fe1 C3 C4 119.9(2) . . . . ?
C12 Fe1 C3 C4 -172.55(16) . . . . ?
C1 Fe1 C3 C4 80.98(15) . . . . ?
C15 Fe1 C3 C4 -49.6(3) . . . . ?
C14 Fe1 C3 C4 -87.77(18) . . . . ?
C5 Fe1 C3 C4 37.18(14) . . . . ?
C13 Fe1 C3 C4 -131.42(16) . . . . ?
C12 Fe1 C3 C2 67.59(19) . . . . ?
C1 Fe1 C3 C2 -38.88(13) . . . . ?
C15 Fe1 C3 C2 -169.5(2) . . . . ?
C14 Fe1 C3 C2 152.37(16) . . . . ?
C5 Fe1 C3 C2 -82.69(14) . . . . ?
C13 Fe1 C3 C2 108.72(16) . . . . ?
C4 Fe1 C3 C2 -119.9(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe1 C3 C4 C5 -58.83(17) . . . . ?
C2 C3 C4 Fe1 58.67(16) . . . . ?
C2 Fe1 C4 C3 -37.92(14) . . . . ?
C1 Fe1 C4 C3 -82.83(15) . . . . ?
C15 Fe1 C4 C3 154.06(15) . . . . ?
C11 Fe1 C4 C3 -169.95(19) . . . . ?
C14 Fe1 C4 C3 110.45(17) . . . . ?
C5 Fe1 C4 C3 -120.1(2) . . . . ?
C13 Fe1 C4 C3 70.8(2) . . . . ?
C2 Fe1 C4 C5 82.18(14) . . . . ?
C3 Fe1 C4 C5 120.1(2) . . . . ?
C1 Fe1 C4 C5 37.26(13) . . . . ?
C15 Fe1 C4 C5 -85.85(17) . . . . ?
C11 Fe1 C4 C5 -49.9(3) . . . . ?
C14 Fe1 C4 C5 -129.46(16) . . . . ?
C13 Fe1 C4 C5 -169.15(17) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 -58.42(16) . . . . ?
C3 C4 C5 Fe1 58.55(17) . . . . ?
C2 C1 C5 C4 0.0(2) . . . . ?
C6 C1 C5 C4 -177.3(2) . . . . ?
Fe1 C1 C5 C4 58.88(16) . . . . ?
C2 C1 C5 Fe1 -58.92(14) . . . . ?
C6 C1 C5 Fe1 123.8(2) . . . . ?
C2 Fe1 C5 C4 -81.57(15) . . . . ?
C12 Fe1 C5 C4 -173.6(2) . . . . ?
C3 Fe1 C5 C4 -36.99(14) . . . . ?
C1 Fe1 C5 C4 -120.2(2) . . . . ?
C15 Fe1 C5 C4 110.40(17) . . . . ?
C11 Fe1 C5 C4 153.33(16) . . . . ?
C14 Fe1 C5 C4 71.9(2) . . . . ?
C13 Fe1 C5 C4 49.0(7) . . . . ?
C2 Fe1 C5 C1 38.60(13) . . . . ?
C12 Fe1 C5 C1 -53.5(3) . . . . ?
C3 Fe1 C5 C1 83.17(14) . . . . ?
C15 Fe1 C5 C1 -129.43(15) . . . . ?
C11 Fe1 C5 C1 -86.50(17) . . . . ?
C14 Fe1 C5 C1 -167.95(16) . . . . ?
C13 Fe1 C5 C1 169.2(6) . . . . ?
C4 Fe1 C5 C1 120.2(2) . . . . ?
C5 C1 C6 C10 -122.6(3) . . . . ?
C2 C1 C6 C10 60.7(3) . . . . ?
Fe1 C1 C6 C10 -29.9(3) . . . . ?
C5 C1 C6 C7 61.4(3) . . . . ?
C2 C1 C6 C7 -115.3(3) . . . . ?
Fe1 C1 C6 C7 154.04(19) . . . . ?
C5 C1 C6 Fe2 -28.6(3) . . . . ?
C2 C1 C6 Fe2 154.68(18) . . . . ?
Fe1 C1 C6 Fe2 64.0(3) . . . . ?
C8 Fe2 C6 C10 -80.52(15) . . . . ?
C7 Fe2 C6 C10 -119.19(19) . . . . ?
C19 Fe2 C6 C10 25.8(6) . . . . ?
C18 Fe2 C6 C10 -163.7(2) . . . . ?
C9 Fe2 C6 C10 -36.72(15) . . . . ?
C17 Fe2 C6 C10 156.64(15) . . . . ?
C20 Fe2 C6 C10 70.44(19) . . . . ?
C16 Fe2 C6 C10 112.66(16) . . . . ?
C8 Fe2 C6 C7 38.67(14) . . . . ?
C19 Fe2 C6 C7 144.9(5) . . . . ?
C18 Fe2 C6 C7 -44.5(3) . . . . ?
C9 Fe2 C6 C7 82.46(15) . . . . ?
C17 Fe2 C6 C7 -84.17(17) . . . . ?
C20 Fe2 C6 C7 -170.38(16) . . . . ?
C16 Fe2 C6 C7 -128.15(15) . . . . ?
C10 Fe2 C6 C7 119.19(19) . . . . ?
C8 Fe2 C6 C1 157.3(2) . . . . ?
C7 Fe2 C6 C1 118.6(3) . . . . ?
C19 Fe2 C6 C1 -96.5(5) . . . . ?
C18 Fe2 C6 C1 74.0(3) . . . . ?
C9 Fe2 C6 C1 -159.0(2) . . . . ?
C17 Fe2 C6 C1 34.4(2) . . . . ?
C20 Fe2 C6 C1 -51.8(3) . . . . ?
C16 Fe2 C6 C1 -9.6(2) . . . . ?
C10 Fe2 C6 C1 -122.2(3) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
C1 C6 C7 C8 176.8(2) . . . . ?
Fe2 C6 C7 C8 -59.33(17) . . . . ?
C10 C6 C7 P2 -177.57(18) . . . . ?
C1 C6 C7 P2 -0.9(3) . . . . ?
Fe2 C6 C7 P2 122.93(19) . . . . ?
C10 C6 C7 Fe2 59.50(16) . . . . ?
C1 C6 C7 Fe2 -123.8(2) . . . . ?
C39 P2 C7 C8 -68.9(3) . . . . ?
C33 P2 C7 C8 33.7(3) . . . . ?
C39 P2 C7 C6 108.3(2) . . . . ?
C33 P2 C7 C6 -149.1(2) . . . . ?
C39 P2 C7 Fe2 -161.40(15) . . . . ?
C33 P2 C7 Fe2 -58.75(17) . . . . ?
C19 Fe2 C7 C8 -48.2(3) . . . . ?
C18 Fe2 C7 C8 -83.71(18) . . . . ?
C9 Fe2 C7 C8 37.34(16) . . . . ?
C17 Fe2 C7 C8 -126.79(17) . . . . ?
C6 Fe2 C7 C8 118.0(2) . . . . ?
C16 Fe2 C7 C8 -166.09(17) . . . . ?
C10 Fe2 C7 C8 80.56(16) . . . . ?
C8 Fe2 C7 C6 -118.0(2) . . . . ?
C19 Fe2 C7 C6 -166.2(2) . . . . ?
C18 Fe2 C7 C6 158.29(15) . . . . ?
C9 Fe2 C7 C6 -80.66(15) . . . . ?
C17 Fe2 C7 C6 115.21(15) . . . . ?
C16 Fe2 C7 C6 75.91(19) . . . . ?
C10 Fe2 C7 C6 -37.44(13) . . . . ?
C8 Fe2 C7 P2 123.6(2) . . . . ?
C19 Fe2 C7 P2 75.4(3) . . . . ?
C18 Fe2 C7 P2 39.90(19) . . . . ?
C9 Fe2 C7 P2 160.94(19) . . . . ?
C17 Fe2 C7 P2 -3.19(19) . . . . ?
C6 Fe2 C7 P2 -118.4(2) . . . . ?
C16 Fe2 C7 P2 -42.5(2) . . . . ?
C10 Fe2 C7 P2 -155.84(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
P2 C7 C8 C9 177.8(2) . . . . ?
Fe2 C7 C8 C9 -59.86(19) . . . . ?
C6 C7 C8 Fe2 60.01(16) . . . . ?
P2 C7 C8 Fe2 -122.4(2) . . . . ?
C7 Fe2 C8 C9 119.6(2) . . . . ?
C19 Fe2 C8 C9 -85.83(18) . . . . ?
C18 Fe2 C8 C9 -128.35(16) . . . . ?
C17 Fe2 C8 C9 -165.94(16) . . . . ?
C6 Fe2 C8 C9 80.87(16) . . . . ?
C20 Fe2 C8 C9 -55.4(3) . . . . ?
C16 Fe2 C8 C9 177.7(5) . . . . ?
C10 Fe2 C8 C9 37.24(15) . . . . ?
C19 Fe2 C8 C7 154.56(16) . . . . ?
C18 Fe2 C8 C7 112.03(16) . . . . ?
C9 Fe2 C8 C7 -119.6(2) . . . . ?
C17 Fe2 C8 C7 74.45(19) . . . . ?
C6 Fe2 C8 C7 -38.74(14) . . . . ?
C20 Fe2 C8 C7 -175.0(2) . . . . ?
C16 Fe2 C8 C7 58.1(6) . . . . ?
C10 Fe2 C8 C7 -82.37(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
Fe2 C8 C9 C10 -59.86(19) . . . . ?
C7 C8 C9 Fe2 59.43(19) . . . . ?
C8 Fe2 C9 C10 119.5(2) . . . . ?
C7 Fe2 C9 C10 81.59(15) . . . . ?
C19 Fe2 C9 C10 -131.41(16) . . . . ?
C18 Fe2 C9 C10 -171.00(15) . . . . ?
C17 Fe2 C9 C10 166.9(4) . . . . ?
C6 Fe2 C9 C10 36.97(14) . . . . ?
C20 Fe2 C9 C10 -89.53(17) . . . . ?
C16 Fe2 C9 C10 -59.4(3) . . . . ?
C7 Fe2 C9 C8 -37.95(14) . . . . ?
C19 Fe2 C9 C8 109.05(16) . . . . ?
C18 Fe2 C9 C8 69.47(19) . . . . ?
C17 Fe2 C9 C8 47.4(5) . . . . ?
C6 Fe2 C9 C8 -82.56(15) . . . . ?
C20 Fe2 C9 C8 150.93(15) . . . . ?
C16 Fe2 C9 C8 -179.0(2) . . . . ?
C10 Fe2 C9 C8 -119.5(2) . . . . ?
C8 C9 C10 C6 0.5(3) . . . . ?
Fe2 C9 C10 C6 -58.23(17) . . . . ?
C8 C9 C10 Fe2 58.77(19) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
C1 C6 C10 C9 -177.0(2) . . . . ?
Fe2 C6 C10 C9 58.09(18) . . . . ?
C7 C6 C10 Fe2 -58.53(16) . . . . ?
C1 C6 C10 Fe2 124.9(2) . . . . ?
C8 Fe2 C10 C9 -37.66(15) . . . . ?
C7 Fe2 C10 C9 -82.27(16) . . . . ?
C19 Fe2 C10 C9 66.4(2) . . . . ?
C18 Fe2 C10 C9 28.9(5) . . . . ?
C17 Fe2 C10 C9 -172.2(2) . . . . ?
C6 Fe2 C10 C9 -120.5(2) . . . . ?
C20 Fe2 C10 C9 108.28(16) . . . . ?
C16 Fe2 C10 C9 151.46(16) . . . . ?
C8 Fe2 C10 C6 82.89(14) . . . . ?
C7 Fe2 C10 C6 38.28(13) . . . . ?
C19 Fe2 C10 C6 -173.08(15) . . . . ?
C18 Fe2 C10 C6 149.5(4) . . . . ?
C9 Fe2 C10 C6 120.5(2) . . . . ?
C17 Fe2 C10 C6 -51.7(3) . . . . ?
C20 Fe2 C10 C6 -131.17(15) . . . . ?
C16 Fe2 C10 C6 -87.99(16) . . . . ?
C2 Fe1 C11 C12 70.5(2) . . . . ?
C1 Fe1 C11 C12 110.55(18) . . . . ?
C15 Fe1 C11 C12 -119.5(3) . . . . ?
C14 Fe1 C11 C12 -81.4(2) . . . . ?
C5 Fe1 C11 C12 153.31(17) . . . . ?
C13 Fe1 C11 C12 -37.86(19) . . . . ?
C4 Fe1 C11 C12 -173.55(19) . . . . ?
C2 Fe1 C11 C15 -170.02(17) . . . . ?
C12 Fe1 C11 C15 119.5(3) . . . . ?
C1 Fe1 C11 C15 -129.99(18) . . . . ?
C14 Fe1 C11 C15 38.1(2) . . . . ?
C5 Fe1 C11 C15 -87.23(19) . . . . ?
C13 Fe1 C11 C15 81.6(2) . . . . ?
C4 Fe1 C11 C15 -54.1(3) . . . . ?
C15 C11 C12 C13 1.0(3) . . . . ?
Fe1 C11 C12 C13 60.13(18) . . . . ?
C15 C11 C12 Fe1 -59.13(19) . . . . ?
C2 Fe1 C12 C11 -129.95(18) . . . . ?
C3 Fe1 C12 C11 -170.12(16) . . . . ?
C1 Fe1 C12 C11 -85.3(2) . . . . ?
C15 Fe1 C12 C11 37.69(18) . . . . ?
C14 Fe1 C12 C11 81.5(2) . . . . ?
C5 Fe1 C12 C11 -49.8(3) . . . . ?
C13 Fe1 C12 C11 119.1(3) . . . . ?
C2 Fe1 C12 C13 110.9(2) . . . . ?
C3 Fe1 C12 C13 70.8(2) . . . . ?
C1 Fe1 C12 C13 155.53(18) . . . . ?
C15 Fe1 C12 C13 -81.4(2) . . . . ?
C11 Fe1 C12 C13 -119.1(3) . . . . ?
C14 Fe1 C12 C13 -37.6(2) . . . . ?
C5 Fe1 C12 C13 -168.9(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
Fe1 C12 C13 C14 59.5(2) . . . . ?
C11 C12 C13 Fe1 -59.95(18) . . . . ?
C2 Fe1 C13 C14 154.23(18) . . . . ?
C12 Fe1 C13 C14 -118.9(3) . . . . ?
C3 Fe1 C13 C14 109.3(2) . . . . ?
C1 Fe1 C13 C14 -166.6(2) . . . . ?
C15 Fe1 C13 C14 -37.3(2) . . . . ?
C11 Fe1 C13 C14 -81.3(2) . . . . ?
C5 Fe1 C13 C14 27.4(7) . . . . ?
C4 Fe1 C13 C14 68.6(2) . . . . ?
C2 Fe1 C13 C12 -86.9(2) . . . . ?
C3 Fe1 C13 C12 -131.82(19) . . . . ?
C1 Fe1 C13 C12 -47.8(3) . . . . ?
C15 Fe1 C13 C12 81.6(2) . . . . ?
C11 Fe1 C13 C12 37.5(2) . . . . ?
C14 Fe1 C13 C12 118.9(3) . . . . ?
C5 Fe1 C13 C12 146.3(6) . . . . ?
C4 Fe1 C13 C12 -172.49(19) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
Fe1 C13 C14 C15 58.68(19) . . . . ?
C12 C13 C14 Fe1 -58.94(18) . . . . ?
C2 Fe1 C14 C13 -51.2(3) . . . . ?
C12 Fe1 C14 C13 38.0(2) . . . . ?
C3 Fe1 C14 C13 -89.5(2) . . . . ?
C1 Fe1 C14 C13 147.6(5) . . . . ?
C15 Fe1 C14 C13 119.9(3) . . . . ?
C11 Fe1 C14 C13 81.7(2) . . . . ?
C5 Fe1 C14 C13 -173.59(17) . . . . ?
C4 Fe1 C14 C13 -132.72(19) . . . . ?
C2 Fe1 C14 C15 -171.1(2) . . . . ?
C12 Fe1 C14 C15 -81.9(2) . . . . ?
C3 Fe1 C14 C15 150.6(2) . . . . ?
C1 Fe1 C14 C15 27.7(6) . . . . ?
C11 Fe1 C14 C15 -38.2(2) . . . . ?
C5 Fe1 C14 C15 66.5(3) . . . . ?
C13 Fe1 C14 C15 -119.9(3) . . . . ?
C4 Fe1 C14 C15 107.4(2) . . . . ?
C13 C14 C15 C11 0.9(3) . . . . ?
Fe1 C14 C15 C11 59.96(18) . . . . ?
C13 C14 C15 Fe1 -59.1(2) . . . . ?
C12 C11 C15 C14 -1.2(3) . . . . ?
Fe1 C11 C15 C14 -60.30(19) . . . . ?
C12 C11 C15 Fe1 59.15(18) . . . . ?
C2 Fe1 C15 C14 158.4(5) . . . . ?
C12 Fe1 C15 C14 81.0(2) . . . . ?
C3 Fe1 C15 C14 -57.1(3) . . . . ?
C1 Fe1 C15 C14 -172.62(18) . . . . ?
C11 Fe1 C15 C14 118.4(3) . . . . ?
C5 Fe1 C15 C14 -132.8(2) . . . . ?
C13 Fe1 C15 C14 37.1(2) . . . . ?
C4 Fe1 C15 C14 -90.3(2) . . . . ?
C2 Fe1 C15 C11 40.0(7) . . . . ?
C12 Fe1 C15 C11 -37.35(19) . . . . ?
C3 Fe1 C15 C11 -175.5(2) . . . . ?
C1 Fe1 C15 C11 69.0(2) . . . . ?
C14 Fe1 C15 C11 -118.4(3) . . . . ?
C5 Fe1 C15 C11 108.80(19) . . . . ?
C13 Fe1 C15 C11 -81.3(2) . . . . ?
C4 Fe1 C15 C11 151.34(18) . . . . ?
C8 Fe2 C16 C17 20.1(6) . . . . ?
C7 Fe2 C16 C17 68.3(2) . . . . ?
C19 Fe2 C16 C17 -81.54(19) . . . . ?
C18 Fe2 C16 C17 -37.29(17) . . . . ?
C9 Fe2 C16 C17 -163.1(2) . . . . ?
C6 Fe2 C16 C17 112.10(17) . . . . ?
C20 Fe2 C16 C17 -119.2(3) . . . . ?
C10 Fe2 C16 C17 156.49(17) . . . . ?
C8 Fe2 C16 C20 139.3(5) . . . . ?
C7 Fe2 C16 C20 -172.46(17) . . . . ?
C19 Fe2 C16 C20 37.68(18) . . . . ?
C18 Fe2 C16 C20 81.92(19) . . . . ?
C9 Fe2 C16 C20 -43.8(3) . . . . ?
C17 Fe2 C16 C20 119.2(3) . . . . ?
C6 Fe2 C16 C20 -128.68(17) . . . . ?
C10 Fe2 C16 C20 -84.30(19) . . . . ?
C20 C16 C17 C18 -0.2(3) . . . . ?
Fe2 C16 C17 C18 59.0(2) . . . . ?
C20 C16 C17 Fe2 -59.2(2) . . . . ?
C8 Fe2 C17 C18 65.6(2) . . . . ?
C7 Fe2 C17 C18 107.94(17) . . . . ?
C19 Fe2 C17 C18 -38.22(18) . . . . ?
C9 Fe2 C17 C18 28.0(5) . . . . ?
C6 Fe2 C17 C18 152.07(16) . . . . ?
C20 Fe2 C17 C18 -82.10(19) . . . . ?
C16 Fe2 C17 C18 -119.7(2) . . . . ?
C10 Fe2 C17 C18 -171.6(2) . . . . ?
C8 Fe2 C17 C16 -174.65(16) . . . . ?
C7 Fe2 C17 C16 -132.34(17) . . . . ?
C19 Fe2 C17 C16 81.50(19) . . . . ?
C18 Fe2 C17 C16 119.7(2) . . . . ?
C9 Fe2 C17 C16 147.7(4) . . . . ?
C6 Fe2 C17 C16 -88.21(18) . . . . ?
C20 Fe2 C17 C16 37.63(17) . . . . ?
C10 Fe2 C17 C16 -51.9(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
Fe2 C17 C18 C19 59.7(2) . . . . ?
C16 C17 C18 Fe2 -59.6(2) . . . . ?
C8 Fe2 C18 C17 -132.08(17) . . . . ?
C7 Fe2 C18 C17 -89.18(18) . . . . ?
C19 Fe2 C18 C17 118.7(3) . . . . ?
C9 Fe2 C18 C17 -171.32(17) . . . . ?
C6 Fe2 C18 C17 -58.1(3) . . . . ?
C20 Fe2 C18 C17 80.85(19) . . . . ?
C16 Fe2 C18 C17 37.19(17) . . . . ?
C10 Fe2 C18 C17 166.0(4) . . . . ?
C8 Fe2 C18 C19 109.20(19) . . . . ?
C7 Fe2 C18 C19 152.10(17) . . . . ?
C9 Fe2 C18 C19 70.0(2) . . . . ?
C17 Fe2 C18 C19 -118.7(3) . . . . ?
C6 Fe2 C18 C19 -176.8(2) . . . . ?
C20 Fe2 C18 C19 -37.87(18) . . . . ?
C16 Fe2 C18 C19 -81.52(19) . . . . ?
C10 Fe2 C18 C19 47.2(5) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
Fe2 C18 C19 C20 60.3(2) . . . . ?
C17 C18 C19 Fe2 -60.2(2) . . . . ?
C8 Fe2 C19 C20 155.67(18) . . . . ?
C7 Fe2 C19 C20 -171.7(2) . . . . ?
C18 Fe2 C19 C20 -118.6(3) . . . . ?
C9 Fe2 C19 C20 113.28(19) . . . . ?
C17 Fe2 C19 C20 -81.0(2) . . . . ?
C6 Fe2 C19 C20 54.5(6) . . . . ?
C16 Fe2 C19 C20 -37.53(18) . . . . ?
C10 Fe2 C19 C20 75.4(2) . . . . ?
C8 Fe2 C19 C18 -85.7(2) . . . . ?
C7 Fe2 C19 C18 -53.1(3) . . . . ?
C9 Fe2 C19 C18 -128.07(18) . . . . ?
C17 Fe2 C19 C18 37.67(18) . . . . ?
C6 Fe2 C19 C18 173.1(4) . . . . ?
C20 Fe2 C19 C18 118.6(3) . . . . ?
C16 Fe2 C19 C18 81.1(2) . . . . ?
C10 Fe2 C19 C18 -165.92(17) . . . . ?
C18 C19 C20 C16 -0.2(3) . . . . ?
Fe2 C19 C20 C16 59.5(2) . . . . ?
C18 C19 C20 Fe2 -59.8(2) . . . . ?
C17 C16 C20 C19 0.3(3) . . . . ?
Fe2 C16 C20 C19 -58.9(2) . . . . ?
C17 C16 C20 Fe2 59.19(19) . . . . ?
C8 Fe2 C20 C19 -45.5(3) . . . . ?
C18 Fe2 C20 C19 38.19(19) . . . . ?
C9 Fe2 C20 C19 -82.4(2) . . . . ?
C17 Fe2 C20 C19 81.8(2) . . . . ?
C6 Fe2 C20 C19 -166.29(17) . . . . ?
C16 Fe2 C20 C19 119.2(3) . . . . ?
C10 Fe2 C20 C19 -125.72(18) . . . . ?
C8 Fe2 C20 C16 -164.7(2) . . . . ?
C19 Fe2 C20 C16 -119.2(3) . . . . ?
C18 Fe2 C20 C16 -81.04(19) . . . . ?
C9 Fe2 C20 C16 158.37(17) . . . . ?
C17 Fe2 C20 C16 -37.45(18) . . . . ?
C6 Fe2 C20 C16 74.5(2) . . . . ?
C10 Fe2 C20 C16 115.05(18) . . . . ?
C2 P1 C21 C22 -79.3(3) . . . . ?
C27 P1 C21 C22 25.9(3) . . . . ?
C2 P1 C21 C26 100.9(2) . . . . ?
C27 P1 C21 C26 -153.9(2) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
P1 C21 C22 C23 179.7(2) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 -1.0(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
P1 C21 C26 C25 -179.1(3) . . . . ?
C2 P1 C27 C32 5.3(2) . . . . ?
C21 P1 C27 C32 -99.6(2) . . . . ?
C2 P1 C27 C28 -172.60(19) . . . . ?
C21 P1 C27 C28 82.5(2) . . . . ?
C32 C27 C28 C29 -1.0(4) . . . . ?
P1 C27 C28 C29 177.1(2) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
P1 C27 C32 C31 -177.8(2) . . . . ?
C30 C31 C32 C27 0.4(4) . . . . ?
C7 P2 C33 C38 106.5(2) . . . . ?
C39 P2 C33 C38 -150.1(2) . . . . ?
C7 P2 C33 C34 -71.8(3) . . . . ?
C39 P2 C33 C34 31.5(3) . . . . ?
C38 C33 C34 C35 -2.1(5) . . . . ?
P2 C33 C34 C35 176.2(3) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C36 C37 C38 C33 -2.7(5) . . . . ?
C34 C33 C38 C37 3.2(4) . . . . ?
P2 C33 C38 C37 -175.2(2) . . . . ?
C7 P2 C39 C44 -16.6(2) . . . . ?
C33 P2 C39 C44 -120.6(2) . . . . ?
C7 P2 C39 C40 165.8(2) . . . . ?
C33 P2 C39 C40 61.7(2) . . . . ?
C44 C39 C40 C41 2.7(4) . . . . ?
P2 C39 C40 C41 -179.5(2) . . . . ?
C39 C40 C41 C42 -2.1(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C39 -0.6(4) . . . . ?
C40 C39 C44 C43 -1.4(4) . . . . ?
P2 C39 C44 C43 -179.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.089

#===END

# ===========================================================================
# km-576 --- (Sp,Sp)-[PdCl2(1)] = compound (10)
#
# km576 and km573 CCDC ABINAA and ABINEE
# Tetrahedron Asymmetry 12 (2001) 1105-1108
# A straightforward and modular synthesis of enantiopure C2- and
# C1-symmetrical 2,2''-phosphino-1,1''-biferrocenes
# Li Xiao, Kurt Mereiter, Felix Spindler and Walter Weissensteiner

data_10-576
_database_code_depnum_ccdc_archive 'CCDC 158065'

# start Validation Reply Form
_vrf_PLAT732_10-576              
;
PROBLEM:
PLAT732_ALERT_1_B Angle Calc 173.1(4), Rep 173.13(7) .. 5.71 su-Ra
P2 -PD -CL1 1.555 1.555 1.555
PLAT732_ALERT_1_B Angle Calc 173.1(4), Rep 173.09(7) .. 5.71 su-Ra
P1 -PD -CL2 1.555 1.555 1.555
RESPONSE:
e.s.d.s disagree with those calculated by SHELXL-97 on reasons unknown.
***** Please note: Structures 10-576 and 11-573 have been previously
deposited with CCDC in context with a preliminary note in
Tetrahedron Asymmetry 12 (2001) 1105-1108
(Li Xiao, Kurt Mereiter, Felix Spindler and Walter Weissensteiner)
without further details. Structural data are in CCDC database
as ABINAA and ABINEE. Due to a different refinement method, the
structural parameters of 11-573 (subsequent structure in present CIF)
differ somewhat from those of ABINEE *****
;
_vrf_PLAT041_10-576              
;
PROBLEM:
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ ... ?
RESPONSE:
Occupancy of water molecule refined to 0.69(2). Chemical formula
and derived quantities are given for idealized chemical composition
with water occupancy 1. This causes alerts PLAT041, PLAT068, PLAT077,
FORMU01, CELLZ01 which are not adressed further.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Dichloro-{(Sp,Sp)-[2,2"-bis(diphenylphosphino-\kP)-1,1"-biferrocene]}
palladium(II) bis-trichloromethane mono-aqua solvate
;
_chemical_name_common            'compound (10)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Cl2 Fe2 P2 Pd, 2(C H Cl3), H2 O'
_chemical_formula_sum            'C46 H40 Cl8 Fe2 O P2 Pd'
_chemical_formula_weight         1172.42
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.270(3)
_cell_length_b                   22.142(6)
_cell_length_c                   10.282(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.96(2)
_cell_angle_gamma                90.00
_cell_volume                     2295.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6415
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_process_details   'program SADABS'

_exptl_special_details           
;

The compound is a chloroform - water solvate which was obtained after
several crystallization attempts from a solution in chloroform with
some ethanol and a small amount of water.

Siemens SMART platform 3-circle diffractometer with CCD area detector,
sealed X-ray tube, graphite monochromator, Mo-Kalfa radiation.
A complete sphere of the reciprocal space up to theta(max) = 30 deg
was measured by omega scan frames with delta(omega) = 0.30 deg and
10 sec per frame, 4 x 606 frames recorded using program SMART
(Siemens/Bruker).

Frame data evaluation with program SAINT (Siemens/Bruker); lattice
parameters by least-squares refinement of the geometric parameters
of the 6415 strongest reflections.

Correction for absorption and crystal decay (insignificant) by
semi-empirical method from equivalents using program
SADABS (G.M. Sheldrick, 1996, Univ. of Goettingen, Germany).

Data reduction with program XPREP (Siemens/Bruker).

*****************************************************************
The investigated crystal as well as two other inspected crystals
were definitely monoclinic but showed pseudomerohedral twinning
with an orthorhombic C-centered pseudo-lattice and C222(1) as the
pseudo-spacegroup.
Pseudocell: 13.078 15.853 22.142 90.00 90.00 89.93
Volume: 4590.64
Transf. matrix monocl.->pseudo-orthorh.: 1 0 1 / -1 0 1 / 0 -1 0
Due to the almost exact reflection super-position the cell
dimensions a and c of the monoclinic lattice may be more different
than indicated by the least-squares e.s.d.s

The pseudomerohedral twinning was taken into account during
refinement on F-squared with program SHELXL-97 by applying the
following instructions:
TWIN 0 0 1 0 -1 0 1 0 0
BASF 0.45422
*****************************************************************

;

_diffrn_ambient_temperature      223(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  'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            33075
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12764
_reflns_number_gt                12440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
1) 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.

2) ***************************************************************
The investigated crystal as well as two other inspected crystals
were definitely monoclinic but showed pseudomerohedral twinning
with a orthorhombic C-centered pseudo-lattice and C222(1) as the
pseudo-spacegroup.
Pseudocell: 13.078 15.853 22.142 90.00 90.00 89.93
Volume: 4590.64
Transf. matrix monocl.->pseudo-orthorh.: 1 0 1 / -1 0 1 / 0 -1 0
Due to the almost exact reflection super-position the cell
dimensions a and c of the monoclinic lattice may be more different
than indicated by the least-squares e.s.d.s

The pseudomerohedral twinning was taken into account during
refinement on F-squared with program SHELXL-97 by applying the
following instructions:
TWIN 0 0 1 0 -1 0 1 0 0
BASF 0.45422
*****************************************************************

3) the solvent water molecule was refined with respect to
population parameter. Its hydrogen atom positions were inferred
from obvious hydrogen bonds to the two neighboring chloride ions
Cl(1) and Cl(2). The hydrogen atoms were then refined by
applying geometric restraints (O-H, H-H, and H...Cl distances,
FLAT-restraint for Cl(1)...H(1wa)-O-H(1wb)...Cl(2) arrangement.

*****************************************************************

;

_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^)+(0.0323P)^2^+7.2341P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_number_reflns         12764
_refine_ls_number_parameters     549
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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
Pd Pd 0.26443(4) 0.5002(4) 0.50071(5) 0.02304(8) Uani 1 1 d . . .
Fe1 Fe 0.64602(9) 0.3979(4) 0.74486(10) 0.02386(18) Uani 1 1 d . . .
Fe2 Fe 0.50683(9) 0.6141(4) 0.87406(10) 0.02499(18) Uani 1 1 d . . .
Cl1 Cl 0.23739(17) 0.5026(4) 0.26703(18) 0.0385(4) Uani 1 1 d D . .
Cl2 Cl 0.03126(14) 0.4923(4) 0.4767(2) 0.0392(4) Uani 1 1 d D . .
P1 P 0.48636(13) 0.4996(4) 0.50336(16) 0.0211(3) Uani 1 1 d . . .
P2 P 0.27014(13) 0.5060(4) 0.72183(17) 0.0208(3) Uani 1 1 d . . .
C1 C 0.6298(6) 0.4895(4) 0.7810(6) 0.0226(11) Uani 1 1 d . . .
C2 C 0.6099(6) 0.4762(4) 0.6413(8) 0.0261(12) Uani 1 1 d . . .
C3 C 0.7317(6) 0.4482(5) 0.6204(8) 0.0288(13) Uani 1 1 d . . .
H3 H 0.7481 0.4354 0.5379 0.035 Uiso 1 1 calc R . .
C4 C 0.8208(6) 0.4430(5) 0.7394(7) 0.0284(14) Uani 1 1 d . . .
H4 H 0.9065 0.4265 0.7513 0.034 Uiso 1 1 calc R . .
C5 C 0.7583(7) 0.4674(5) 0.8403(7) 0.0297(13) Uani 1 1 d . . .
H5 H 0.7955 0.4687 0.9312 0.036 Uiso 1 1 calc R . .
C6 C 0.5460(6) 0.5230(4) 0.8588(7) 0.0229(11) Uani 1 1 d . . .
C7 C 0.4080(6) 0.5328(4) 0.8441(7) 0.0236(12) Uani 1 1 d . . .
C8 C 0.3817(6) 0.5632(5) 0.9613(7) 0.0252(12) Uani 1 1 d . . .
H8 H 0.2982 0.5753 0.9766 0.030 Uiso 1 1 calc R . .
C9 C 0.5048(7) 0.5712(5) 1.0487(7) 0.0285(13) Uani 1 1 d . . .
H9 H 0.5177 0.5900 1.1321 0.034 Uiso 1 1 calc R . .
C10 C 0.6051(7) 0.5458(5) 0.9885(6) 0.0263(12) Uani 1 1 d . . .
H10 H 0.6958 0.5441 1.0266 0.032 Uiso 1 1 calc R . .
C11 C 0.5254(10) 0.3466(5) 0.8412(10) 0.045(2) Uani 1 1 d . . .
H11 H 0.4688 0.3606 0.8965 0.054 Uiso 1 1 calc R . .
C12 C 0.4924(9) 0.3376(5) 0.7010(10) 0.0408(19) Uani 1 1 d . . .
H12 H 0.4090 0.3448 0.6473 0.049 Uiso 1 1 calc R . .
C13 C 0.6059(8) 0.3159(5) 0.6564(9) 0.0383(17) Uani 1 1 d . . .
H13 H 0.6113 0.3064 0.5684 0.046 Uiso 1 1 calc R . .
C14 C 0.7125(9) 0.3109(5) 0.7711(10) 0.046(2) Uani 1 1 d . . .
H14 H 0.7992 0.2972 0.7712 0.055 Uiso 1 1 calc R . .
C15 C 0.6627(8) 0.3300(5) 0.8806(10) 0.0397(19) Uani 1 1 d . . .
H15 H 0.7116 0.3319 0.9676 0.048 Uiso 1 1 calc R . .
C16 C 0.5961(8) 0.6654(5) 0.7494(8) 0.0332(15) Uani 1 1 d . . .
H16 H 0.6500 0.6502 0.6926 0.040 Uiso 1 1 calc R . .
C17 C 0.4580(8) 0.6725(5) 0.7158(8) 0.0336(16) Uani 1 1 d . . .
H17 H 0.4046 0.6638 0.6331 0.040 Uiso 1 1 calc R . .
C18 C 0.4128(9) 0.6953(5) 0.8298(10) 0.0426(18) Uani 1 1 d . . .
H18 H 0.3246 0.7040 0.8361 0.051 Uiso 1 1 calc R . .
C19 C 0.5265(9) 0.7024(5) 0.9315(9) 0.0427(19) Uani 1 1 d . . .
H19 H 0.5274 0.7164 1.0180 0.051 Uiso 1 1 calc R . .
C20 C 0.6411(8) 0.6841(5) 0.8777(10) 0.0381(18) Uani 1 1 d . . .
H20 H 0.7299 0.6849 0.9223 0.046 Uiso 1 1 calc R . .
C21 C 0.5138(6) 0.4452(5) 0.3780(7) 0.0223(12) Uani 1 1 d . . .
C22 C 0.4540(7) 0.3887(5) 0.3748(8) 0.0296(15) Uani 1 1 d . . .
H22 H 0.3961 0.3804 0.4333 0.035 Uiso 1 1 calc R . .
C23 C 0.4780(10) 0.3450(5) 0.2879(10) 0.0420(18) Uani 1 1 d . . .
H23 H 0.4411 0.3062 0.2905 0.050 Uiso 1 1 calc R . .
C24 C 0.5566(11) 0.3582(5) 0.1966(10) 0.0452(19) Uani 1 1 d . . .
H24 H 0.5718 0.3288 0.1352 0.054 Uiso 1 1 calc R . .
C25 C 0.6115(10) 0.4137(5) 0.1960(8) 0.043(2) Uani 1 1 d . . .
H25 H 0.6650 0.4222 0.1335 0.052 Uiso 1 1 calc R . .
C26 C 0.5915(10) 0.4584(5) 0.2843(9) 0.0399(18) Uani 1 1 d . . .
H26 H 0.6295 0.4968 0.2812 0.048 Uiso 1 1 calc R . .
C27 C 0.5473(7) 0.5717(5) 0.4540(7) 0.0276(13) Uani 1 1 d . . .
C28 C 0.4572(9) 0.6152(5) 0.3929(8) 0.0350(17) Uani 1 1 d . . .
H28 H 0.3654 0.6080 0.3787 0.042 Uiso 1 1 calc R . .
C29 C 0.5067(9) 0.6693(5) 0.3537(9) 0.0392(17) Uani 1 1 d . . .
H29 H 0.4467 0.6987 0.3129 0.047 Uiso 1 1 calc R . .
C30 C 0.6404(10) 0.6811(5) 0.3725(9) 0.045(2) Uani 1 1 d . . .
H30 H 0.6712 0.7182 0.3456 0.054 Uiso 1 1 calc R . .
C31 C 0.7302(9) 0.6368(5) 0.4330(9) 0.0454(19) Uani 1 1 d . . .
H31 H 0.8219 0.6437 0.4432 0.054 Uiso 1 1 calc R . .
C32 C 0.6856(7) 0.5837(5) 0.4770(9) 0.0372(16) Uani 1 1 d . . .
H32 H 0.7461 0.5555 0.5222 0.045 Uiso 1 1 calc R . .
C33 C 0.1399(6) 0.5599(5) 0.7428(8) 0.0272(13) Uani 1 1 d . . .
C34 C 0.1374(7) 0.6133(5) 0.6753(7) 0.0333(15) Uani 1 1 d . . .
H34 H 0.1959 0.6195 0.6165 0.040 Uiso 1 1 calc R . .
C35 C 0.0477(9) 0.6584(5) 0.6938(10) 0.0421(18) Uani 1 1 d . . .
H35 H 0.0500 0.6960 0.6521 0.050 Uiso 1 1 calc R . .
C36 C -0.0441(8) 0.6480(5) 0.7730(11) 0.047(2) Uani 1 1 d . . .
H36 H -0.1062 0.6780 0.7829 0.057 Uiso 1 1 calc R . .
C37 C -0.0449(9) 0.5940(5) 0.8372(12) 0.052(3) Uani 1 1 d . . .
H37 H -0.1089 0.5868 0.8896 0.063 Uiso 1 1 calc R . .
C38 C 0.0481(7) 0.5498(5) 0.8256(8) 0.0323(14) Uani 1 1 d . . .
H38 H 0.0496 0.5134 0.8729 0.039 Uiso 1 1 calc R . .
C39 C 0.2265(6) 0.4342(5) 0.7945(7) 0.0251(12) Uani 1 1 d . . .
C40 C 0.1743(7) 0.3877(5) 0.7150(9) 0.0332(15) Uani 1 1 d . . .
H40 H 0.1647 0.3916 0.6226 0.040 Uiso 1 1 calc R . .
C41 C 0.1348(9) 0.3345(5) 0.7685(9) 0.0427(18) Uani 1 1 d . . .
H41 H 0.0948 0.3032 0.7131 0.051 Uiso 1 1 calc R . .
C42 C 0.1559(10) 0.3286(5) 0.9050(10) 0.051(2) Uani 1 1 d . . .
H42 H 0.1328 0.2922 0.9421 0.061 Uiso 1 1 calc R . .
C43 C 0.2090(9) 0.3742(5) 0.9865(9) 0.048(2) Uani 1 1 d . . .
H43 H 0.2220 0.3693 1.0789 0.058 Uiso 1 1 calc R . .
C44 C 0.2444(7) 0.4283(5) 0.9325(8) 0.0336(15) Uani 1 1 d . . .
H44 H 0.2797 0.4603 0.9881 0.040 Uiso 1 1 calc R . .
C45 C 0.0721(9) 0.6436(6) 0.2278(11) 0.058(3) Uani 1 1 d . . .
H45 H 0.0968 0.6013 0.2518 0.070 Uiso 1 1 calc R . .
Cl3 Cl 0.1111(3) 0.6889(4) 0.3678(3) 0.0666(8) Uani 1 1 d . . .
Cl4 Cl 0.1612(3) 0.6688(4) 0.1068(3) 0.0780(9) Uani 1 1 d . . .
Cl5 Cl -0.1006(3) 0.6477(4) 0.1643(4) 0.0940(13) Uani 1 1 d . . .
C46 C 0.0027(11) 0.3439(6) 0.3315(13) 0.060(3) Uani 1 1 d . . .
H46 H 0.0220 0.3878 0.3352 0.072 Uiso 1 1 calc R . .
Cl6 Cl 0.1504(3) 0.3031(4) 0.3933(4) 0.0701(8) Uani 1 1 d . . .
Cl7 Cl -0.1156(3) 0.3277(4) 0.4287(3) 0.0692(8) Uani 1 1 d . . .
Cl8 Cl -0.0549(5) 0.3228(5) 0.1698(4) 0.1122(16) Uani 1 1 d . . .
O O -0.0848(11) 0.4889(4) 0.1523(11) 0.096(6) Uani 0.69(2) 1 d PD . .
H1WA H -0.0087(9) 0.49226(7) 0.146(2) 0.144 Uiso 0.69(2) 1 d PD . .
H1WB H -0.088(2) 0.48831(9) 0.2294(10) 0.144 Uiso 0.69(2) 1 d PD . .

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
Pd 0.01724(18) 0.02430(16) 0.0273(2) -0.0052(2) 0.00366(12) 0.0003(2)
Fe1 0.0233(4) 0.0187(3) 0.0290(5) -0.0033(3) 0.0037(3) 0.0021(3)
Fe2 0.0264(4) 0.0204(4) 0.0279(5) -0.0071(4) 0.0044(3) 0.0001(3)
Cl1 0.0321(7) 0.0526(10) 0.0305(8) -0.0087(9) 0.0053(6) 0.0030(9)
Cl2 0.0163(6) 0.0564(12) 0.0433(10) -0.0100(9) 0.0011(6) 0.0022(7)
P1 0.0190(5) 0.0174(6) 0.0284(7) -0.0068(7) 0.0081(5) -0.0013(7)
P2 0.0134(5) 0.0215(7) 0.0289(8) -0.0064(6) 0.0074(5) -0.0030(5)
C1 0.024(2) 0.018(3) 0.023(3) -0.003(2) -0.003(2) -0.0018(19)
C2 0.021(3) 0.019(2) 0.038(4) 0.004(2) 0.005(2) 0.005(2)
C3 0.023(3) 0.026(3) 0.041(4) -0.005(3) 0.013(3) 0.005(2)
C4 0.020(3) 0.032(3) 0.034(4) -0.007(3) 0.008(2) -0.001(2)
C5 0.027(3) 0.032(3) 0.029(3) -0.016(3) 0.001(3) -0.001(2)
C6 0.021(3) 0.018(2) 0.031(3) 0.005(2) 0.008(2) 0.003(2)
C7 0.016(3) 0.021(2) 0.035(4) -0.013(2) 0.008(2) -0.0046(19)
C8 0.026(3) 0.024(3) 0.027(3) -0.004(2) 0.007(2) 0.007(2)
C9 0.037(3) 0.032(3) 0.015(3) -0.014(2) 0.000(2) -0.001(3)
C10 0.030(3) 0.026(3) 0.017(3) -0.009(2) -0.009(2) 0.004(2)
C11 0.059(5) 0.019(3) 0.069(6) 0.010(3) 0.040(5) 0.004(3)
C12 0.039(4) 0.029(3) 0.053(5) -0.007(3) 0.006(4) -0.018(3)
C13 0.042(4) 0.023(3) 0.051(5) -0.006(3) 0.011(4) -0.004(3)
C14 0.047(4) 0.026(3) 0.067(6) 0.001(3) 0.019(4) 0.008(3)
C15 0.035(4) 0.033(3) 0.051(5) 0.013(3) 0.007(3) -0.009(3)
C16 0.034(3) 0.025(3) 0.040(4) 0.005(3) 0.005(3) -0.002(2)
C17 0.037(4) 0.027(3) 0.034(4) 0.009(3) 0.000(3) -0.002(3)
C18 0.043(4) 0.022(3) 0.064(6) -0.005(3) 0.014(4) 0.007(3)
C19 0.060(5) 0.023(3) 0.048(5) -0.006(3) 0.016(4) -0.001(3)
C20 0.029(3) 0.027(3) 0.058(5) -0.015(3) 0.007(3) 0.003(3)
C21 0.019(3) 0.022(3) 0.025(3) -0.008(2) 0.001(2) -0.003(2)
C22 0.032(3) 0.019(3) 0.036(4) -0.005(3) 0.003(3) -0.013(2)
C23 0.059(5) 0.026(3) 0.042(5) -0.005(3) 0.014(4) -0.001(3)
C24 0.071(6) 0.027(3) 0.043(5) -0.008(3) 0.025(4) 0.004(4)
C25 0.076(6) 0.034(4) 0.028(4) 0.007(3) 0.028(4) 0.018(4)
C26 0.062(5) 0.022(3) 0.043(5) 0.000(3) 0.028(4) 0.006(3)
C27 0.034(3) 0.017(2) 0.032(4) -0.004(2) 0.007(3) 0.000(2)
C28 0.047(4) 0.028(3) 0.037(4) -0.002(3) 0.024(3) 0.001(3)
C29 0.055(5) 0.022(3) 0.043(5) 0.003(3) 0.014(4) 0.001(3)
C30 0.069(6) 0.020(3) 0.048(5) 0.001(3) 0.018(4) -0.017(3)
C31 0.043(4) 0.040(4) 0.051(5) 0.009(3) 0.005(3) -0.018(3)
C32 0.034(3) 0.031(3) 0.048(4) 0.004(3) 0.012(3) -0.004(3)
C33 0.018(3) 0.028(3) 0.036(4) -0.006(3) 0.005(2) 0.002(2)
C34 0.027(3) 0.043(4) 0.031(4) 0.004(3) 0.007(3) 0.010(3)
C35 0.049(5) 0.033(4) 0.046(5) 0.002(3) 0.013(4) 0.010(3)
C36 0.032(4) 0.036(4) 0.078(7) -0.008(4) 0.020(4) 0.012(3)
C37 0.044(5) 0.040(4) 0.085(7) -0.008(5) 0.044(5) 0.009(4)
C38 0.022(3) 0.030(3) 0.048(5) -0.005(3) 0.013(3) -0.009(2)
C39 0.019(3) 0.030(3) 0.026(3) 0.007(2) 0.004(2) 0.003(2)
C40 0.030(3) 0.028(3) 0.039(4) -0.004(3) -0.001(3) -0.003(3)
C41 0.052(5) 0.027(3) 0.048(5) -0.007(3) 0.007(4) -0.012(3)
C42 0.066(6) 0.037(4) 0.052(5) 0.011(4) 0.020(4) 0.001(4)
C43 0.051(5) 0.051(4) 0.043(5) 0.017(4) 0.007(4) -0.009(4)
C44 0.033(3) 0.033(3) 0.035(4) 0.006(3) 0.008(3) -0.004(3)
C45 0.040(4) 0.049(5) 0.078(7) -0.016(5) -0.008(4) 0.013(4)
Cl3 0.089(2) 0.0640(15) 0.0422(14) 0.0049(11) -0.0001(13) -0.0015(14)
Cl4 0.0779(19) 0.089(2) 0.071(2) -0.0370(16) 0.0260(16) -0.0148(16)
Cl5 0.0487(15) 0.159(4) 0.071(2) -0.026(2) 0.0021(14) 0.0063(18)
C46 0.062(6) 0.049(5) 0.075(8) -0.007(5) 0.024(5) 0.003(4)
Cl6 0.0431(13) 0.0705(16) 0.093(2) -0.0276(16) 0.0027(13) -0.0079(11)
Cl7 0.0679(16) 0.0720(18) 0.0723(18) -0.0057(14) 0.0252(14) 0.0079(13)
Cl8 0.094(3) 0.190(5) 0.0499(19) 0.012(2) 0.0077(17) 0.030(3)
O 0.056(7) 0.168(17) 0.056(8) -0.027(9) -0.009(4) -0.024(9)

_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 2.2669(18) . ?
Pd P1 2.2741(16) . ?
Pd Cl1 2.366(2) . ?
Pd Cl2 2.3666(17) . ?
Fe1 C3 2.021(7) . ?
Fe1 C2 2.031(6) . ?
Fe1 C15 2.035(8) . ?
Fe1 C13 2.037(7) . ?
Fe1 C14 2.044(8) . ?
Fe1 C12 2.050(7) . ?
Fe1 C5 2.057(6) . ?
Fe1 C4 2.065(7) . ?
Fe1 C11 2.066(7) . ?
Fe1 C1 2.076(5) . ?
Fe2 C9 2.036(7) . ?
Fe2 C19 2.040(8) . ?
Fe2 C8 2.042(7) . ?
Fe2 C18 2.051(7) . ?
Fe2 C16 2.055(8) . ?
Fe2 C10 2.059(6) . ?
Fe2 C7 2.061(5) . ?
Fe2 C17 2.063(7) . ?
Fe2 C6 2.070(6) . ?
Fe2 C20 2.070(8) . ?
P1 C2 1.791(7) . ?
P1 C27 1.821(7) . ?
P1 C21 1.825(6) . ?
P2 C7 1.806(7) . ?
P2 C33 1.836(7) . ?
P2 C39 1.847(7) . ?
C1 C5 1.431(9) . ?
C1 C2 1.442(10) . ?
C1 C6 1.481(7) . ?
C2 C3 1.448(8) . ?
C3 C4 1.385(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.426(9) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.413(8) . ?
C6 C10 1.447(9) . ?
C7 C8 1.449(9) . ?
C8 C9 1.417(9) . ?
C8 H8 0.9400 . ?
C9 C10 1.414(10) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.432(14) . ?
C11 C15 1.439(13) . ?
C11 H11 0.9400 . ?
C12 C13 1.415(12) . ?
C12 H12 0.9400 . ?
C13 C14 1.454(13) . ?
C13 H13 0.9400 . ?
C14 C15 1.388(13) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C20 1.376(12) . ?
C16 C17 1.404(11) . ?
C16 H16 0.9400 . ?
C17 C18 1.432(12) . ?
C17 H17 0.9400 . ?
C18 C19 1.421(14) . ?
C18 H18 0.9400 . ?
C19 C20 1.449(12) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.391(8) . ?
C21 C26 1.393(10) . ?
C22 C23 1.371(11) . ?
C22 H22 0.9400 . ?
C23 C24 1.381(13) . ?
C23 H23 0.9400 . ?
C24 C25 1.352(12) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(11) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.399(11) . ?
C27 C32 1.420(10) . ?
C28 C29 1.390(10) . ?
C28 H28 0.9400 . ?
C29 C30 1.375(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.409(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.369(10) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.368(11) . ?
C33 C38 1.403(10) . ?
C34 C35 1.396(10) . ?
C34 H34 0.9400 . ?
C35 C36 1.377(13) . ?
C35 H35 0.9400 . ?
C36 C37 1.364(13) . ?
C36 H36 0.9400 . ?
C37 C38 1.389(10) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 C40 1.360(10) . ?
C39 C44 1.402(10) . ?
C40 C41 1.393(11) . ?
C40 H40 0.9400 . ?
C41 C42 1.385(13) . ?
C41 H41 0.9400 . ?
C42 C43 1.358(13) . ?
C42 H42 0.9400 . ?
C43 C44 1.397(10) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
C45 Cl3 1.738(11) . ?
C45 Cl4 1.769(13) . ?
C45 Cl5 1.772(9) . ?
C45 H45 0.9900 . ?
C46 Cl8 1.720(13) . ?
C46 Cl7 1.752(11) . ?
C46 Cl6 1.776(12) . ?
C46 H46 0.9900 . ?
O H1WA 0.8000(11) . ?
O H1WB 0.8000(10) . ?

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 98.83(5) . . ?
P2 Pd Cl1 173.13(7) . . ?
P1 Pd Cl1 86.34(6) . . ?
P2 Pd Cl2 86.64(6) . . ?
P1 Pd Cl2 173.09(7) . . ?
Cl1 Pd Cl2 88.55(6) . . ?
C3 Fe1 C2 41.9(2) . . ?
C3 Fe1 C15 148.3(3) . . ?
C2 Fe1 C15 166.5(3) . . ?
C3 Fe1 C13 106.5(3) . . ?
C2 Fe1 C13 121.7(3) . . ?
C15 Fe1 C13 68.4(4) . . ?
C3 Fe1 C14 115.4(3) . . ?
C2 Fe1 C14 153.7(3) . . ?
C15 Fe1 C14 39.8(4) . . ?
C13 Fe1 C14 41.7(4) . . ?
C3 Fe1 C12 129.0(4) . . ?
C2 Fe1 C12 112.6(3) . . ?
C15 Fe1 C12 68.4(4) . . ?
C13 Fe1 C12 40.5(3) . . ?
C14 Fe1 C12 68.9(4) . . ?
C3 Fe1 C5 67.5(3) . . ?
C2 Fe1 C5 69.0(3) . . ?
C15 Fe1 C5 105.0(3) . . ?
C13 Fe1 C5 158.0(3) . . ?
C14 Fe1 C5 119.9(4) . . ?
C12 Fe1 C5 158.5(3) . . ?
C3 Fe1 C4 39.6(3) . . ?
C2 Fe1 C4 69.2(3) . . ?
C15 Fe1 C4 114.6(3) . . ?
C13 Fe1 C4 121.5(3) . . ?
C14 Fe1 C4 100.9(3) . . ?
C12 Fe1 C4 161.1(3) . . ?
C5 Fe1 C4 40.5(3) . . ?
C3 Fe1 C11 168.4(4) . . ?
C2 Fe1 C11 130.8(3) . . ?
C15 Fe1 C11 41.1(4) . . ?
C13 Fe1 C11 68.7(4) . . ?
C14 Fe1 C11 68.6(3) . . ?
C12 Fe1 C11 40.7(4) . . ?
C5 Fe1 C11 121.0(4) . . ?
C4 Fe1 C11 151.9(4) . . ?
C3 Fe1 C1 68.5(3) . . ?
C2 Fe1 C1 41.1(3) . . ?
C15 Fe1 C1 126.7(3) . . ?
C13 Fe1 C1 159.2(3) . . ?
C14 Fe1 C1 159.0(3) . . ?
C12 Fe1 C1 126.2(3) . . ?
C5 Fe1 C1 40.5(2) . . ?
C4 Fe1 C1 68.3(3) . . ?
C11 Fe1 C1 112.0(3) . . ?
C9 Fe2 C19 102.1(3) . . ?
C9 Fe2 C8 40.7(3) . . ?
C19 Fe2 C8 116.0(3) . . ?
C9 Fe2 C18 121.5(3) . . ?
C19 Fe2 C18 40.7(4) . . ?
C8 Fe2 C18 105.8(3) . . ?
C9 Fe2 C16 152.8(3) . . ?
C19 Fe2 C16 67.6(3) . . ?
C8 Fe2 C16 166.6(3) . . ?
C18 Fe2 C16 67.9(3) . . ?
C9 Fe2 C10 40.4(3) . . ?
C19 Fe2 C10 121.8(3) . . ?
C8 Fe2 C10 67.9(3) . . ?
C18 Fe2 C10 158.4(3) . . ?
C16 Fe2 C10 122.3(3) . . ?
C9 Fe2 C7 68.7(3) . . ?
C19 Fe2 C7 154.0(3) . . ?
C8 Fe2 C7 41.4(2) . . ?
C18 Fe2 C7 122.3(3) . . ?
C16 Fe2 C7 131.0(3) . . ?
C10 Fe2 C7 67.5(3) . . ?
C9 Fe2 C17 161.2(3) . . ?
C19 Fe2 C17 67.9(3) . . ?
C8 Fe2 C17 127.8(3) . . ?
C18 Fe2 C17 40.7(4) . . ?
C16 Fe2 C17 39.9(3) . . ?
C10 Fe2 C17 158.4(3) . . ?
C7 Fe2 C17 113.0(3) . . ?
C9 Fe2 C6 69.2(3) . . ?
C19 Fe2 C6 161.1(3) . . ?
C8 Fe2 C6 69.0(2) . . ?
C18 Fe2 C6 158.1(4) . . ?
C16 Fe2 C6 112.1(3) . . ?
C10 Fe2 C6 41.0(2) . . ?
C7 Fe2 C6 40.0(2) . . ?
C17 Fe2 C6 124.9(3) . . ?
C9 Fe2 C20 116.9(3) . . ?
C19 Fe2 C20 41.3(3) . . ?
C8 Fe2 C20 151.5(3) . . ?
C18 Fe2 C20 68.4(3) . . ?
C16 Fe2 C20 39.0(3) . . ?
C10 Fe2 C20 106.7(3) . . ?
C7 Fe2 C20 164.6(3) . . ?
C17 Fe2 C20 66.8(3) . . ?
C6 Fe2 C20 126.4(3) . . ?
C2 P1 C27 104.2(3) . . ?
C2 P1 C21 100.8(3) . . ?
C27 P1 C21 105.9(3) . . ?
C2 P1 Pd 124.7(2) . . ?
C27 P1 Pd 112.8(2) . . ?
C21 P1 Pd 106.53(19) . . ?
C7 P2 C33 101.3(3) . . ?
C7 P2 C39 102.7(3) . . ?
C33 P2 C39 105.9(3) . . ?
C7 P2 Pd 125.8(2) . . ?
C33 P2 Pd 105.9(2) . . ?
C39 P2 Pd 113.3(2) . . ?
C5 C1 C2 107.4(5) . . ?
C5 C1 C6 121.6(6) . . ?
C2 C1 C6 130.9(6) . . ?
C5 C1 Fe1 69.1(3) . . ?
C2 C1 Fe1 67.8(3) . . ?
C6 C1 Fe1 131.3(4) . . ?
C1 C2 C3 105.8(6) . . ?
C1 C2 P1 132.4(5) . . ?
C3 C2 P1 120.6(6) . . ?
C1 C2 Fe1 71.1(4) . . ?
C3 C2 Fe1 68.7(4) . . ?
P1 C2 Fe1 133.9(4) . . ?
C4 C3 C2 110.4(6) . . ?
C4 C3 Fe1 71.9(4) . . ?
C2 C3 Fe1 69.5(4) . . ?
C4 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 107.4(6) . . ?
C3 C4 Fe1 68.5(4) . . ?
C5 C4 Fe1 69.5(4) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 109.0(6) . . ?
C4 C5 Fe1 70.0(4) . . ?
C1 C5 Fe1 70.4(3) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 106.3(6) . . ?
C7 C6 C1 133.9(6) . . ?
C10 C6 C1 119.2(6) . . ?
C7 C6 Fe2 69.6(3) . . ?
C10 C6 Fe2 69.1(3) . . ?
C1 C6 Fe2 132.1(4) . . ?
C6 C7 C8 108.9(6) . . ?
C6 C7 P2 131.4(5) . . ?
C8 C7 P2 119.1(4) . . ?
C6 C7 Fe2 70.3(3) . . ?
C8 C7 Fe2 68.6(3) . . ?
P2 C7 Fe2 133.6(4) . . ?
C9 C8 C7 107.5(6) . . ?
C9 C8 Fe2 69.4(4) . . ?
C7 C8 Fe2 70.0(4) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe2 C8 H8 125.9 . . ?
C10 C9 C8 108.0(5) . . ?
C10 C9 Fe2 70.7(4) . . ?
C8 C9 Fe2 69.9(4) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe2 C9 H9 125.1 . . ?
C9 C10 C6 109.2(5) . . ?
C9 C10 Fe2 68.9(4) . . ?
C6 C10 Fe2 69.9(3) . . ?
C9 C10 H10 125.4 . . ?
C6 C10 H10 125.4 . . ?
Fe2 C10 H10 127.4 . . ?
C12 C11 C15 106.2(8) . . ?
C12 C11 Fe1 69.1(4) . . ?
C15 C11 Fe1 68.3(4) . . ?
C12 C11 H11 126.9 . . ?
C15 C11 H11 126.9 . . ?
Fe1 C11 H11 127.3 . . ?
C13 C12 C11 108.8(8) . . ?
C13 C12 Fe1 69.2(4) . . ?
C11 C12 Fe1 70.2(4) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Fe1 C12 H12 126.5 . . ?
C12 C13 C14 107.6(8) . . ?
C12 C13 Fe1 70.3(4) . . ?
C14 C13 Fe1 69.4(5) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
Fe1 C13 H13 125.7 . . ?
C15 C14 C13 107.3(8) . . ?
C15 C14 Fe1 69.7(5) . . ?
C13 C14 Fe1 68.9(4) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
Fe1 C14 H14 126.6 . . ?
C14 C15 C11 110.0(9) . . ?
C14 C15 Fe1 70.5(5) . . ?
C11 C15 Fe1 70.6(4) . . ?
C14 C15 H15 125.0 . . ?
C11 C15 H15 125.0 . . ?
Fe1 C15 H15 125.5 . . ?
C20 C16 C17 110.0(7) . . ?
C20 C16 Fe2 71.1(5) . . ?
C17 C16 Fe2 70.4(4) . . ?
C20 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
Fe2 C16 H16 125.0 . . ?
C16 C17 C18 107.9(8) . . ?
C16 C17 Fe2 69.7(4) . . ?
C18 C17 Fe2 69.1(5) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe2 C17 H17 126.7 . . ?
C19 C18 C17 107.0(7) . . ?
C19 C18 Fe2 69.3(5) . . ?
C17 C18 Fe2 70.1(4) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
Fe2 C18 H18 125.7 . . ?
C18 C19 C20 107.6(8) . . ?
C18 C19 Fe2 70.1(4) . . ?
C20 C19 Fe2 70.5(4) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe2 C19 H19 124.9 . . ?
C16 C20 C19 107.5(7) . . ?
C16 C20 Fe2 69.9(4) . . ?
C19 C20 Fe2 68.2(4) . . ?
C16 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
Fe2 C20 H20 127.2 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 P1 118.9(5) . . ?
C26 C21 P1 122.4(5) . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 122.1(8) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.6(7) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C28 C27 C32 120.0(6) . . ?
C28 C27 P1 119.7(6) . . ?
C32 C27 P1 120.3(5) . . ?
C29 C28 C27 118.5(8) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 122.3(8) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 119.6(7) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 119.7(6) . . ?
C34 C33 P2 116.5(5) . . ?
C38 C33 P2 123.8(5) . . ?
C33 C34 C35 119.9(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.3(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 119.5(7) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
C40 C39 C44 119.9(7) . . ?
C40 C39 P2 120.4(6) . . ?
C44 C39 P2 119.7(5) . . ?
C39 C40 C41 120.9(8) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.6(8) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C43 C42 C41 121.5(8) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.7(8) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 119.3(7) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
Cl3 C45 Cl4 109.4(6) . . ?
Cl3 C45 Cl5 109.4(6) . . ?
Cl4 C45 Cl5 109.9(6) . . ?
Cl3 C45 H45 109.4 . . ?
Cl4 C45 H45 109.4 . . ?
Cl5 C45 H45 109.4 . . ?
Cl8 C46 Cl7 110.3(7) . . ?
Cl8 C46 Cl6 108.7(6) . . ?
Cl7 C46 Cl6 109.2(7) . . ?
Cl8 C46 H46 109.5 . . ?
Cl7 C46 H46 109.5 . . ?
Cl6 C46 H46 109.5 . . ?
H1WA O H1WB 107.95(19) . . ?

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 Pd P1 C2 23.6(3) . . . . ?
Cl1 Pd P1 C2 -160.9(3) . . . . ?
P2 Pd P1 C27 -104.3(3) . . . . ?
Cl1 Pd P1 C27 71.1(3) . . . . ?
P2 Pd P1 C21 139.9(2) . . . . ?
Cl1 Pd P1 C21 -44.7(2) . . . . ?
P1 Pd P2 C7 21.3(3) . . . . ?
Cl2 Pd P2 C7 -163.0(3) . . . . ?
P1 Pd P2 C33 138.5(2) . . . . ?
Cl2 Pd P2 C33 -45.8(2) . . . . ?
P1 Pd P2 C39 -105.9(2) . . . . ?
Cl2 Pd P2 C39 69.8(2) . . . . ?
C3 Fe1 C1 C5 -80.1(4) . . . . ?
C2 Fe1 C1 C5 -120.1(6) . . . . ?
C15 Fe1 C1 C5 67.9(5) . . . . ?
C13 Fe1 C1 C5 -159.9(8) . . . . ?
C14 Fe1 C1 C5 24.9(10) . . . . ?
C12 Fe1 C1 C5 156.6(5) . . . . ?
C4 Fe1 C1 C5 -37.3(4) . . . . ?
C11 Fe1 C1 C5 112.4(5) . . . . ?
C3 Fe1 C1 C2 40.0(4) . . . . ?
C15 Fe1 C1 C2 -172.0(4) . . . . ?
C13 Fe1 C1 C2 -39.8(10) . . . . ?
C14 Fe1 C1 C2 145.0(9) . . . . ?
C12 Fe1 C1 C2 -83.3(5) . . . . ?
C5 Fe1 C1 C2 120.1(6) . . . . ?
C4 Fe1 C1 C2 82.8(4) . . . . ?
C11 Fe1 C1 C2 -127.5(5) . . . . ?
C3 Fe1 C1 C6 165.6(7) . . . . ?
C2 Fe1 C1 C6 125.6(8) . . . . ?
C15 Fe1 C1 C6 -46.4(8) . . . . ?
C13 Fe1 C1 C6 85.8(11) . . . . ?
C14 Fe1 C1 C6 -89.4(11) . . . . ?
C12 Fe1 C1 C6 42.3(8) . . . . ?
C5 Fe1 C1 C6 -114.3(8) . . . . ?
C4 Fe1 C1 C6 -151.6(7) . . . . ?
C11 Fe1 C1 C6 -1.9(8) . . . . ?
C5 C1 C2 C3 -2.4(7) . . . . ?
C6 C1 C2 C3 173.6(5) . . . . ?
Fe1 C1 C2 C3 -60.2(4) . . . . ?
C5 C1 C2 P1 -169.3(5) . . . . ?
C6 C1 C2 P1 6.7(10) . . . . ?
Fe1 C1 C2 P1 132.8(6) . . . . ?
C5 C1 C2 Fe1 57.8(4) . . . . ?
C6 C1 C2 Fe1 -126.2(6) . . . . ?
C27 P1 C2 C1 85.3(6) . . . . ?
C21 P1 C2 C1 -165.1(6) . . . . ?
Pd P1 C2 C1 -46.1(7) . . . . ?
C27 P1 C2 C3 -80.1(6) . . . . ?
C21 P1 C2 C3 29.5(6) . . . . ?
Pd P1 C2 C3 148.5(4) . . . . ?
C27 P1 C2 Fe1 -169.0(5) . . . . ?
C21 P1 C2 Fe1 -59.4(5) . . . . ?
Pd P1 C2 Fe1 59.5(6) . . . . ?
C3 Fe1 C2 C1 -116.3(6) . . . . ?
C15 Fe1 C2 C1 28.5(15) . . . . ?
C13 Fe1 C2 C1 164.5(4) . . . . ?
C14 Fe1 C2 C1 -152.4(7) . . . . ?
C12 Fe1 C2 C1 119.8(4) . . . . ?
C5 Fe1 C2 C1 -37.0(4) . . . . ?
C4 Fe1 C2 C1 -80.5(4) . . . . ?
C11 Fe1 C2 C1 76.4(6) . . . . ?
C15 Fe1 C2 C3 144.8(13) . . . . ?
C13 Fe1 C2 C3 -79.2(5) . . . . ?
C14 Fe1 C2 C3 -36.1(9) . . . . ?
C12 Fe1 C2 C3 -123.9(5) . . . . ?
C5 Fe1 C2 C3 79.3(4) . . . . ?
C4 Fe1 C2 C3 35.8(4) . . . . ?
C11 Fe1 C2 C3 -167.3(5) . . . . ?
C1 Fe1 C2 C3 116.3(6) . . . . ?
C3 Fe1 C2 P1 112.4(7) . . . . ?
C15 Fe1 C2 P1 -102.8(14) . . . . ?
C13 Fe1 C2 P1 33.3(6) . . . . ?
C14 Fe1 C2 P1 76.3(9) . . . . ?
C12 Fe1 C2 P1 -11.4(6) . . . . ?
C5 Fe1 C2 P1 -168.3(6) . . . . ?
C4 Fe1 C2 P1 148.3(6) . . . . ?
C11 Fe1 C2 P1 -54.9(7) . . . . ?
C1 Fe1 C2 P1 -131.3(6) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
P1 C2 C3 C4 170.2(5) . . . . ?
Fe1 C2 C3 C4 -60.5(5) . . . . ?
C1 C2 C3 Fe1 61.8(4) . . . . ?
P1 C2 C3 Fe1 -129.3(5) . . . . ?
C2 Fe1 C3 C4 120.9(6) . . . . ?
C15 Fe1 C3 C4 -44.3(8) . . . . ?
C13 Fe1 C3 C4 -119.8(4) . . . . ?
C14 Fe1 C3 C4 -75.9(5) . . . . ?
C12 Fe1 C3 C4 -158.5(5) . . . . ?
C5 Fe1 C3 C4 37.7(4) . . . . ?
C11 Fe1 C3 C4 176.5(13) . . . . ?
C1 Fe1 C3 C4 81.6(4) . . . . ?
C15 Fe1 C3 C2 -165.2(6) . . . . ?
C13 Fe1 C3 C2 119.3(4) . . . . ?
C14 Fe1 C3 C2 163.2(5) . . . . ?
C12 Fe1 C3 C2 80.6(5) . . . . ?
C5 Fe1 C3 C2 -83.1(4) . . . . ?
C4 Fe1 C3 C2 -120.9(6) . . . . ?
C11 Fe1 C3 C2 55.6(16) . . . . ?
C1 Fe1 C3 C2 -39.3(4) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
Fe1 C3 C4 C5 -58.8(5) . . . . ?
C2 C3 C4 Fe1 59.0(5) . . . . ?
C2 Fe1 C4 C3 -37.8(4) . . . . ?
C15 Fe1 C4 C3 156.2(4) . . . . ?
C13 Fe1 C4 C3 77.4(5) . . . . ?
C14 Fe1 C4 C3 116.8(5) . . . . ?
C12 Fe1 C4 C3 61.4(11) . . . . ?
C5 Fe1 C4 C3 -119.4(6) . . . . ?
C11 Fe1 C4 C3 -178.5(6) . . . . ?
C1 Fe1 C4 C3 -82.0(4) . . . . ?
C3 Fe1 C4 C5 119.4(6) . . . . ?
C2 Fe1 C4 C5 81.6(5) . . . . ?
C15 Fe1 C4 C5 -84.4(5) . . . . ?
C13 Fe1 C4 C5 -163.2(5) . . . . ?
C14 Fe1 C4 C5 -123.8(5) . . . . ?
C12 Fe1 C4 C5 -179.2(10) . . . . ?
C11 Fe1 C4 C5 -59.1(8) . . . . ?
C1 Fe1 C4 C5 37.4(4) . . . . ?
C3 C4 C5 C1 -1.8(8) . . . . ?
Fe1 C4 C5 C1 -59.9(4) . . . . ?
C3 C4 C5 Fe1 58.1(5) . . . . ?
C2 C1 C5 C4 2.6(7) . . . . ?
C6 C1 C5 C4 -173.8(5) . . . . ?
Fe1 C1 C5 C4 59.7(5) . . . . ?
C2 C1 C5 Fe1 -57.1(4) . . . . ?
C6 C1 C5 Fe1 126.5(5) . . . . ?
C3 Fe1 C5 C4 -37.0(4) . . . . ?
C2 Fe1 C5 C4 -82.2(4) . . . . ?
C15 Fe1 C5 C4 110.5(5) . . . . ?
C13 Fe1 C5 C4 41.2(11) . . . . ?
C14 Fe1 C5 C4 70.3(5) . . . . ?
C12 Fe1 C5 C4 179.3(9) . . . . ?
C11 Fe1 C5 C4 151.9(4) . . . . ?
C1 Fe1 C5 C4 -119.7(6) . . . . ?
C3 Fe1 C5 C1 82.8(4) . . . . ?
C2 Fe1 C5 C1 37.5(4) . . . . ?
C15 Fe1 C5 C1 -129.8(4) . . . . ?
C13 Fe1 C5 C1 161.0(8) . . . . ?
C14 Fe1 C5 C1 -170.0(4) . . . . ?
C12 Fe1 C5 C1 -60.9(11) . . . . ?
C4 Fe1 C5 C1 119.7(6) . . . . ?
C11 Fe1 C5 C1 -88.3(5) . . . . ?
C5 C1 C6 C7 -155.8(7) . . . . ?
C2 C1 C6 C7 28.7(10) . . . . ?
Fe1 C1 C6 C7 -66.8(10) . . . . ?
C5 C1 C6 C10 14.3(8) . . . . ?
C2 C1 C6 C10 -161.2(6) . . . . ?
Fe1 C1 C6 C10 103.3(7) . . . . ?
C5 C1 C6 Fe2 101.6(7) . . . . ?
C2 C1 C6 Fe2 -73.9(9) . . . . ?
Fe1 C1 C6 Fe2 -169.4(3) . . . . ?
C9 Fe2 C6 C7 81.2(4) . . . . ?
C19 Fe2 C6 C7 146.7(9) . . . . ?
C8 Fe2 C6 C7 37.5(4) . . . . ?
C18 Fe2 C6 C7 -42.6(10) . . . . ?
C16 Fe2 C6 C7 -128.1(4) . . . . ?
C10 Fe2 C6 C7 117.6(6) . . . . ?
C17 Fe2 C6 C7 -84.7(5) . . . . ?
C20 Fe2 C6 C7 -170.1(5) . . . . ?
C9 Fe2 C6 C10 -36.4(4) . . . . ?
C19 Fe2 C6 C10 29.1(11) . . . . ?
C8 Fe2 C6 C10 -80.1(4) . . . . ?
C18 Fe2 C6 C10 -160.2(8) . . . . ?
C16 Fe2 C6 C10 114.3(4) . . . . ?
C7 Fe2 C6 C10 -117.6(6) . . . . ?
C17 Fe2 C6 C10 157.7(4) . . . . ?
C20 Fe2 C6 C10 72.3(5) . . . . ?
C9 Fe2 C6 C1 -147.4(7) . . . . ?
C19 Fe2 C6 C1 -81.9(13) . . . . ?
C8 Fe2 C6 C1 168.9(8) . . . . ?
C18 Fe2 C6 C1 88.9(10) . . . . ?
C16 Fe2 C6 C1 3.3(8) . . . . ?
C10 Fe2 C6 C1 -111.0(8) . . . . ?
C7 Fe2 C6 C1 131.4(9) . . . . ?
C17 Fe2 C6 C1 46.7(8) . . . . ?
C20 Fe2 C6 C1 -38.6(8) . . . . ?
C10 C6 C7 C8 1.7(7) . . . . ?
C1 C6 C7 C8 172.7(6) . . . . ?
Fe2 C6 C7 C8 -57.9(4) . . . . ?
C10 C6 C7 P2 -168.9(5) . . . . ?
C1 C6 C7 P2 2.1(11) . . . . ?
Fe2 C6 C7 P2 131.5(6) . . . . ?
C10 C6 C7 Fe2 59.6(4) . . . . ?
C1 C6 C7 Fe2 -129.4(7) . . . . ?
C33 P2 C7 C6 -161.2(6) . . . . ?
C39 P2 C7 C6 89.5(7) . . . . ?
Pd P2 C7 C6 -41.9(7) . . . . ?
C33 P2 C7 C8 29.0(6) . . . . ?
C39 P2 C7 C8 -80.4(5) . . . . ?
Pd P2 C7 C8 148.2(4) . . . . ?
C33 P2 C7 Fe2 -58.4(5) . . . . ?
C39 P2 C7 Fe2 -167.8(4) . . . . ?
Pd P2 C7 Fe2 60.9(5) . . . . ?
C9 Fe2 C7 C6 -82.7(4) . . . . ?
C19 Fe2 C7 C6 -156.0(7) . . . . ?
C8 Fe2 C7 C6 -120.6(6) . . . . ?
C18 Fe2 C7 C6 162.7(5) . . . . ?
C16 Fe2 C7 C6 74.9(5) . . . . ?
C10 Fe2 C7 C6 -39.0(4) . . . . ?
C17 Fe2 C7 C6 117.6(5) . . . . ?
C20 Fe2 C7 C6 31.6(14) . . . . ?
C9 Fe2 C7 C8 37.9(4) . . . . ?
C19 Fe2 C7 C8 -35.3(9) . . . . ?
C18 Fe2 C7 C8 -76.7(5) . . . . ?
C16 Fe2 C7 C8 -164.4(4) . . . . ?
C10 Fe2 C7 C8 81.6(4) . . . . ?
C17 Fe2 C7 C8 -121.8(4) . . . . ?
C6 Fe2 C7 C8 120.6(6) . . . . ?
C20 Fe2 C7 C8 152.2(12) . . . . ?
C9 Fe2 C7 P2 148.3(5) . . . . ?
C19 Fe2 C7 P2 75.0(9) . . . . ?
C8 Fe2 C7 P2 110.4(6) . . . . ?
C18 Fe2 C7 P2 33.7(6) . . . . ?
C16 Fe2 C7 P2 -54.0(6) . . . . ?
C10 Fe2 C7 P2 -168.0(5) . . . . ?
C17 Fe2 C7 P2 -11.4(5) . . . . ?
C6 Fe2 C7 P2 -129.0(6) . . . . ?
C20 Fe2 C7 P2 -97.4(13) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
P2 C7 C8 C9 171.3(5) . . . . ?
Fe2 C7 C8 C9 -59.6(5) . . . . ?
C6 C7 C8 Fe2 58.9(4) . . . . ?
P2 C7 C8 Fe2 -129.1(5) . . . . ?
C19 Fe2 C8 C9 -77.9(5) . . . . ?
C18 Fe2 C8 C9 -120.2(5) . . . . ?
C10 Fe2 C8 C9 37.9(4) . . . . ?
C7 Fe2 C8 C9 118.5(5) . . . . ?
C17 Fe2 C8 C9 -159.2(4) . . . . ?
C6 Fe2 C8 C9 82.2(4) . . . . ?
C20 Fe2 C8 C9 -46.5(7) . . . . ?
C9 Fe2 C8 C7 -118.5(5) . . . . ?
C19 Fe2 C8 C7 163.6(4) . . . . ?
C18 Fe2 C8 C7 121.3(4) . . . . ?
C16 Fe2 C8 C7 60.9(13) . . . . ?
C10 Fe2 C8 C7 -80.6(4) . . . . ?
C17 Fe2 C8 C7 82.3(5) . . . . ?
C6 Fe2 C8 C7 -36.3(4) . . . . ?
C20 Fe2 C8 C7 -165.0(6) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
Fe2 C8 C9 C10 -60.7(5) . . . . ?
C7 C8 C9 Fe2 60.0(5) . . . . ?
C19 Fe2 C9 C10 -125.4(4) . . . . ?
C8 Fe2 C9 C10 118.6(5) . . . . ?
C18 Fe2 C9 C10 -164.3(4) . . . . ?
C16 Fe2 C9 C10 -61.2(7) . . . . ?
C7 Fe2 C9 C10 80.0(4) . . . . ?
C17 Fe2 C9 C10 178.8(8) . . . . ?
C6 Fe2 C9 C10 37.0(4) . . . . ?
C20 Fe2 C9 C10 -84.3(4) . . . . ?
C19 Fe2 C9 C8 116.0(4) . . . . ?
C18 Fe2 C9 C8 77.1(5) . . . . ?
C16 Fe2 C9 C8 -179.7(6) . . . . ?
C10 Fe2 C9 C8 -118.6(5) . . . . ?
C7 Fe2 C9 C8 -38.6(3) . . . . ?
C17 Fe2 C9 C8 60.2(10) . . . . ?
C6 Fe2 C9 C8 -81.6(4) . . . . ?
C20 Fe2 C9 C8 157.1(4) . . . . ?
C8 C9 C10 C6 1.8(8) . . . . ?
Fe2 C9 C10 C6 -58.4(4) . . . . ?
C8 C9 C10 Fe2 60.2(5) . . . . ?
C7 C6 C10 C9 -2.2(7) . . . . ?
C1 C6 C10 C9 -174.8(5) . . . . ?
Fe2 C6 C10 C9 57.8(5) . . . . ?
C7 C6 C10 Fe2 -60.0(4) . . . . ?
C1 C6 C10 Fe2 127.4(5) . . . . ?
C19 Fe2 C10 C9 69.6(5) . . . . ?
C8 Fe2 C10 C9 -38.1(4) . . . . ?
C18 Fe2 C10 C9 38.8(10) . . . . ?
C16 Fe2 C10 C9 151.7(4) . . . . ?
C7 Fe2 C10 C9 -83.0(4) . . . . ?
C17 Fe2 C10 C9 -178.9(7) . . . . ?
C6 Fe2 C10 C9 -121.1(5) . . . . ?
C20 Fe2 C10 C9 112.1(4) . . . . ?
C9 Fe2 C10 C6 121.1(5) . . . . ?
C19 Fe2 C10 C6 -169.3(4) . . . . ?
C8 Fe2 C10 C6 82.9(4) . . . . ?
C18 Fe2 C10 C6 159.9(8) . . . . ?
C16 Fe2 C10 C6 -87.2(4) . . . . ?
C7 Fe2 C10 C6 38.1(4) . . . . ?
C17 Fe2 C10 C6 -57.8(9) . . . . ?
C20 Fe2 C10 C6 -126.8(4) . . . . ?
C3 Fe1 C11 C12 30.2(16) . . . . ?
C2 Fe1 C11 C12 76.9(6) . . . . ?
C15 Fe1 C11 C12 -118.3(7) . . . . ?
C13 Fe1 C11 C12 -37.1(5) . . . . ?
C14 Fe1 C11 C12 -82.1(6) . . . . ?
C5 Fe1 C11 C12 165.0(5) . . . . ?
C4 Fe1 C11 C12 -154.5(6) . . . . ?
C1 Fe1 C11 C12 120.5(5) . . . . ?
C3 Fe1 C11 C15 148.5(13) . . . . ?
C2 Fe1 C11 C15 -164.8(5) . . . . ?
C13 Fe1 C11 C15 81.2(6) . . . . ?
C14 Fe1 C11 C15 36.2(5) . . . . ?
C12 Fe1 C11 C15 118.3(7) . . . . ?
C5 Fe1 C11 C15 -76.7(6) . . . . ?
C4 Fe1 C11 C15 -36.2(9) . . . . ?
C1 Fe1 C11 C15 -121.2(5) . . . . ?
C15 C11 C12 C13 0.2(8) . . . . ?
Fe1 C11 C12 C13 58.7(5) . . . . ?
C15 C11 C12 Fe1 -58.4(5) . . . . ?
C3 Fe1 C12 C13 67.4(6) . . . . ?
C2 Fe1 C12 C13 112.9(5) . . . . ?
C15 Fe1 C12 C13 -81.6(6) . . . . ?
C14 Fe1 C12 C13 -38.8(6) . . . . ?
C5 Fe1 C12 C13 -157.4(8) . . . . ?
C4 Fe1 C12 C13 21.3(13) . . . . ?
C11 Fe1 C12 C13 -120.1(7) . . . . ?
C1 Fe1 C12 C13 157.9(5) . . . . ?
C3 Fe1 C12 C11 -172.5(4) . . . . ?
C2 Fe1 C12 C11 -127.0(5) . . . . ?
C15 Fe1 C12 C11 38.5(5) . . . . ?
C13 Fe1 C12 C11 120.1(7) . . . . ?
C14 Fe1 C12 C11 81.3(5) . . . . ?
C5 Fe1 C12 C11 -37.3(12) . . . . ?
C4 Fe1 C12 C11 141.4(9) . . . . ?
C1 Fe1 C12 C11 -82.0(5) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
Fe1 C12 C13 C14 59.6(5) . . . . ?
C11 C12 C13 Fe1 -59.3(5) . . . . ?
C3 Fe1 C13 C12 -131.6(5) . . . . ?
C2 Fe1 C13 C12 -88.4(6) . . . . ?
C15 Fe1 C13 C12 81.6(6) . . . . ?
C14 Fe1 C13 C12 118.6(8) . . . . ?
C5 Fe1 C13 C12 157.8(8) . . . . ?
C4 Fe1 C13 C12 -172.1(5) . . . . ?
C11 Fe1 C13 C12 37.3(6) . . . . ?
C1 Fe1 C13 C12 -58.8(11) . . . . ?
C3 Fe1 C13 C14 109.8(5) . . . . ?
C2 Fe1 C13 C14 153.0(5) . . . . ?
C15 Fe1 C13 C14 -37.1(5) . . . . ?
C12 Fe1 C13 C14 -118.6(8) . . . . ?
C5 Fe1 C13 C14 39.2(12) . . . . ?
C4 Fe1 C13 C14 69.3(6) . . . . ?
C11 Fe1 C13 C14 -81.3(6) . . . . ?
C1 Fe1 C13 C14 -177.4(7) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
Fe1 C13 C14 C15 59.4(5) . . . . ?
C12 C13 C14 Fe1 -60.1(5) . . . . ?
C3 Fe1 C14 C15 154.5(5) . . . . ?
C2 Fe1 C14 C15 -179.7(6) . . . . ?
C13 Fe1 C14 C15 -118.9(8) . . . . ?
C12 Fe1 C14 C15 -81.2(6) . . . . ?
C5 Fe1 C14 C15 77.0(6) . . . . ?
C4 Fe1 C14 C15 115.5(5) . . . . ?
C11 Fe1 C14 C15 -37.4(5) . . . . ?
C1 Fe1 C14 C15 58.6(11) . . . . ?
C3 Fe1 C14 C13 -86.6(6) . . . . ?
C2 Fe1 C14 C13 -60.8(9) . . . . ?
C15 Fe1 C14 C13 118.9(8) . . . . ?
C12 Fe1 C14 C13 37.7(5) . . . . ?
C5 Fe1 C14 C13 -164.2(5) . . . . ?
C4 Fe1 C14 C13 -125.7(5) . . . . ?
C11 Fe1 C14 C13 81.5(6) . . . . ?
C1 Fe1 C14 C13 177.4(7) . . . . ?
C13 C14 C15 C11 0.9(9) . . . . ?
Fe1 C14 C15 C11 59.7(5) . . . . ?
C13 C14 C15 Fe1 -58.8(5) . . . . ?
C12 C11 C15 C14 -0.7(8) . . . . ?
Fe1 C11 C15 C14 -59.6(6) . . . . ?
C12 C11 C15 Fe1 58.9(5) . . . . ?
C3 Fe1 C15 C14 -47.8(9) . . . . ?
C2 Fe1 C15 C14 179.4(12) . . . . ?
C13 Fe1 C15 C14 38.8(5) . . . . ?
C12 Fe1 C15 C14 82.5(6) . . . . ?
C5 Fe1 C15 C14 -119.1(5) . . . . ?
C4 Fe1 C15 C14 -77.1(6) . . . . ?
C11 Fe1 C15 C14 120.7(8) . . . . ?
C1 Fe1 C15 C14 -157.6(5) . . . . ?
C3 Fe1 C15 C11 -168.5(6) . . . . ?
C2 Fe1 C15 C11 58.7(15) . . . . ?
C13 Fe1 C15 C11 -81.9(6) . . . . ?
C14 Fe1 C15 C11 -120.7(8) . . . . ?
C12 Fe1 C15 C11 -38.1(5) . . . . ?
C5 Fe1 C15 C11 120.2(5) . . . . ?
C4 Fe1 C15 C11 162.2(5) . . . . ?
C1 Fe1 C15 C11 81.7(6) . . . . ?
C9 Fe2 C16 C20 -33.8(9) . . . . ?
C19 Fe2 C16 C20 38.4(5) . . . . ?
C8 Fe2 C16 C20 146.9(11) . . . . ?
C18 Fe2 C16 C20 82.5(5) . . . . ?
C10 Fe2 C16 C20 -76.0(5) . . . . ?
C7 Fe2 C16 C20 -163.2(4) . . . . ?
C17 Fe2 C16 C20 120.3(7) . . . . ?
C6 Fe2 C16 C20 -121.1(4) . . . . ?
C9 Fe2 C16 C17 -154.2(6) . . . . ?
C19 Fe2 C16 C17 -81.9(5) . . . . ?
C8 Fe2 C16 C17 26.6(15) . . . . ?
C18 Fe2 C16 C17 -37.8(5) . . . . ?
C10 Fe2 C16 C17 163.6(4) . . . . ?
C7 Fe2 C16 C17 76.5(6) . . . . ?
C6 Fe2 C16 C17 118.6(5) . . . . ?
C20 Fe2 C16 C17 -120.3(7) . . . . ?
C20 C16 C17 C18 -1.6(8) . . . . ?
Fe2 C16 C17 C18 58.8(5) . . . . ?
C20 C16 C17 Fe2 -60.4(6) . . . . ?
C9 Fe2 C17 C16 141.8(8) . . . . ?
C19 Fe2 C17 C16 81.1(5) . . . . ?
C8 Fe2 C17 C16 -172.4(4) . . . . ?
C18 Fe2 C17 C16 119.5(7) . . . . ?
C10 Fe2 C17 C16 -40.3(10) . . . . ?
C7 Fe2 C17 C16 -127.1(5) . . . . ?
C6 Fe2 C17 C16 -83.0(5) . . . . ?
C20 Fe2 C17 C16 36.2(5) . . . . ?
C9 Fe2 C17 C18 22.4(11) . . . . ?
C19 Fe2 C17 C18 -38.4(5) . . . . ?
C8 Fe2 C17 C18 68.1(6) . . . . ?
C16 Fe2 C17 C18 -119.5(7) . . . . ?
C10 Fe2 C17 C18 -159.8(7) . . . . ?
C7 Fe2 C17 C18 113.4(5) . . . . ?
C6 Fe2 C17 C18 157.5(5) . . . . ?
C20 Fe2 C17 C18 -83.3(5) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
Fe2 C17 C18 C19 59.8(5) . . . . ?
C16 C17 C18 Fe2 -59.1(5) . . . . ?
C9 Fe2 C18 C19 70.3(6) . . . . ?
C8 Fe2 C18 C19 111.7(5) . . . . ?
C16 Fe2 C18 C19 -80.9(6) . . . . ?
C10 Fe2 C18 C19 41.9(11) . . . . ?
C7 Fe2 C18 C19 153.6(5) . . . . ?
C17 Fe2 C18 C19 -117.9(7) . . . . ?
C6 Fe2 C18 C19 -175.4(7) . . . . ?
C20 Fe2 C18 C19 -38.8(5) . . . . ?
C9 Fe2 C18 C17 -171.7(4) . . . . ?
C19 Fe2 C18 C17 117.9(7) . . . . ?
C8 Fe2 C18 C17 -130.4(5) . . . . ?
C16 Fe2 C18 C17 37.0(5) . . . . ?
C10 Fe2 C18 C17 159.8(7) . . . . ?
C7 Fe2 C18 C17 -88.5(5) . . . . ?
C6 Fe2 C18 C17 -57.5(10) . . . . ?
C20 Fe2 C18 C17 79.1(5) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
Fe2 C18 C19 C20 60.8(5) . . . . ?
C17 C18 C19 Fe2 -60.3(5) . . . . ?
C9 Fe2 C19 C18 -124.8(5) . . . . ?
C8 Fe2 C19 C18 -84.1(6) . . . . ?
C16 Fe2 C19 C18 81.7(6) . . . . ?
C10 Fe2 C19 C18 -163.2(5) . . . . ?
C7 Fe2 C19 C18 -59.0(10) . . . . ?
C17 Fe2 C19 C18 38.5(5) . . . . ?
C6 Fe2 C19 C18 174.7(8) . . . . ?
C20 Fe2 C19 C18 118.0(8) . . . . ?
C9 Fe2 C19 C20 117.2(5) . . . . ?
C8 Fe2 C19 C20 157.9(5) . . . . ?
C18 Fe2 C19 C20 -118.0(8) . . . . ?
C16 Fe2 C19 C20 -36.3(5) . . . . ?
C10 Fe2 C19 C20 78.8(6) . . . . ?
C7 Fe2 C19 C20 -177.0(7) . . . . ?
C17 Fe2 C19 C20 -79.5(6) . . . . ?
C6 Fe2 C19 C20 56.7(12) . . . . ?
C17 C16 C20 C19 1.9(9) . . . . ?
Fe2 C16 C20 C19 -58.0(6) . . . . ?
C17 C16 C20 Fe2 59.9(5) . . . . ?
C18 C19 C20 C16 -1.5(9) . . . . ?
Fe2 C19 C20 C16 59.1(5) . . . . ?
C18 C19 C20 Fe2 -60.5(5) . . . . ?
C9 Fe2 C20 C16 163.4(4) . . . . ?
C19 Fe2 C20 C16 -119.4(7) . . . . ?
C8 Fe2 C20 C16 -164.6(5) . . . . ?
C18 Fe2 C20 C16 -81.2(5) . . . . ?
C10 Fe2 C20 C16 121.1(5) . . . . ?
C7 Fe2 C20 C16 55.6(14) . . . . ?
C17 Fe2 C20 C16 -37.0(5) . . . . ?
C6 Fe2 C20 C16 80.3(5) . . . . ?
C9 Fe2 C20 C19 -77.2(6) . . . . ?
C8 Fe2 C20 C19 -45.2(9) . . . . ?
C18 Fe2 C20 C19 38.2(6) . . . . ?
C16 Fe2 C20 C19 119.4(7) . . . . ?
C10 Fe2 C20 C19 -119.5(5) . . . . ?
C7 Fe2 C20 C19 175.0(11) . . . . ?
C17 Fe2 C20 C19 82.4(6) . . . . ?
C6 Fe2 C20 C19 -160.3(5) . . . . ?
C2 P1 C21 C22 84.1(6) . . . . ?
C27 P1 C21 C22 -167.6(6) . . . . ?
Pd P1 C21 C22 -47.2(6) . . . . ?
C2 P1 C21 C26 -96.6(7) . . . . ?
C27 P1 C21 C26 11.7(8) . . . . ?
Pd P1 C21 C26 132.0(7) . . . . ?
C26 C21 C22 C23 4.7(12) . . . . ?
P1 C21 C22 C23 -176.0(7) . . . . ?
C21 C22 C23 C24 -3.9(15) . . . . ?
C22 C23 C24 C25 1.5(17) . . . . ?
C23 C24 C25 C26 -0.2(17) . . . . ?
C24 C25 C26 C21 1.0(15) . . . . ?
C22 C21 C26 C25 -3.2(13) . . . . ?
P1 C21 C26 C25 177.5(7) . . . . ?
C2 P1 C27 C28 -151.8(6) . . . . ?
C21 P1 C27 C28 102.4(6) . . . . ?
Pd P1 C27 C28 -13.8(7) . . . . ?
C2 P1 C27 C32 28.3(7) . . . . ?
C21 P1 C27 C32 -77.5(7) . . . . ?
Pd P1 C27 C32 166.4(6) . . . . ?
C32 C27 C28 C29 1.2(11) . . . . ?
P1 C27 C28 C29 -178.6(6) . . . . ?
C27 C28 C29 C30 0.2(13) . . . . ?
C28 C29 C30 C31 0.4(13) . . . . ?
C29 C30 C31 C32 -2.5(14) . . . . ?
C30 C31 C32 C27 4.0(13) . . . . ?
C28 C27 C32 C31 -3.4(12) . . . . ?
P1 C27 C32 C31 176.5(7) . . . . ?
C7 P2 C33 C34 84.6(6) . . . . ?
C39 P2 C33 C34 -168.5(6) . . . . ?
Pd P2 C33 C34 -48.0(6) . . . . ?
C7 P2 C33 C38 -93.4(7) . . . . ?
C39 P2 C33 C38 13.5(7) . . . . ?
Pd P2 C33 C38 134.0(6) . . . . ?
C38 C33 C34 C35 2.9(12) . . . . ?
P2 C33 C34 C35 -175.2(6) . . . . ?
C33 C34 C35 C36 -4.3(14) . . . . ?
C34 C35 C36 C37 2.1(17) . . . . ?
C35 C36 C37 C38 1.4(17) . . . . ?
C36 C37 C38 C33 -2.7(15) . . . . ?
C34 C33 C38 C37 0.5(12) . . . . ?
P2 C33 C38 C37 178.5(7) . . . . ?
C7 P2 C39 C40 -149.4(5) . . . . ?
C33 P2 C39 C40 104.7(6) . . . . ?
Pd P2 C39 C40 -10.9(6) . . . . ?
C7 P2 C39 C44 32.2(6) . . . . ?
C33 P2 C39 C44 -73.7(6) . . . . ?
Pd P2 C39 C44 170.7(5) . . . . ?
C44 C39 C40 C41 1.6(11) . . . . ?
P2 C39 C40 C41 -176.8(6) . . . . ?
C39 C40 C41 C42 -3.1(13) . . . . ?
C40 C41 C42 C43 2.5(15) . . . . ?
C41 C42 C43 C44 -0.4(15) . . . . ?
C42 C43 C44 C39 -1.2(13) . . . . ?
C40 C39 C44 C43 0.5(11) . . . . ?
P2 C39 C44 C43 178.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C45 H45 Cl1 0.99 2.61 3.540(10) 157.1 .
C46 H46 Cl2 0.99 2.73 3.599(11) 147.1 .
O H1WA Cl1 0.8000(11) 2.606(10) 3.309(10) 147.4(15) .
O H1WB Cl2 0.8000(10) 2.606(10) 3.323(11) 150.0(15) .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.112

#===END

# ===========================================================================
# km-573 --- (Sp,Sp)-[PdCl2(4)] = compound (11), recalculated with
# PLATON SQUEEZE
#
data_11-573
_database_code_depnum_ccdc_archive 'CCDC 158066'

# start Validation Reply Form
_vrf_PLAT242_11-573              
;
PROBLEM:
Alert level A
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C27
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C35
RESPONSE:
Due to a breakdown the low-temperature unit was not available and
a room temperature measurement had to be carried out, which led
to these effects.
***** Please note: Structures 10-576 and 11-573 have been previously
deposited with CCDC in context with a preliminary note in
Tetrahedron Asymmetry 12 (2001) 1105-1108
(Li Xiao, Kurt Mereiter, Felix Spindler and Walter Weissensteiner)
without further details. Structural data are in CCDC database
as ABINAA and ABINEE. Due to a different refinement method, the
structural parameters of 11-573 (present structure in this CIF)
differ somewhat from those of ABINEE *****

;
_vrf_PLAT220_11-573              
;
PROBLEM:
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.30 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.46 Ratio
RESPONSE:
Due to a breakdown the low-temperature unit was not available and
a room temperature measurement had to be carried out, which led
to these effects as well as to related checkCIF alerts.
;
_vrf_PLAT601_11-573              
;
PROBLEM:
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of 120.0 A**3
RESPONSE:
The compound contains diethylether and/or dichloromethane (less likely)
as solvent molecules, which in a highly disordered fashion are occupying
channels extending parallel to the crystallographic c-axis. According
to program PLATON (A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13),
the solvent accessible volume of the unit cell is 780 cubic Angstroems
with an electron count of 78 electrons per cell. This solvent
was subjected to procedure SQUEEZE of program PLATON. It is not
contained in chemical formula and quantities derived thereof.
;
_vrf_PLAT301_11-573              
;
PROBLEM:
PLAT301_ALERT_3_C Main Residue Disorder ... 4.00 Perc.
RESPONSE:
The CF3 group of C36, F10, F11, and F12 showed a orientation disorder,
which was modelled by splitting it into two separate orientations.
;
_vrf_PLAT731_11-573              
;
PROBLEM:

PLAT731_ALERT_1_C Bond Calc 1.406(13), Rep 1.404(5) .. 2.60 su-Ra
C12 -C13 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.403(12), Rep 1.403(5) .. 2.40 su-Ra
C13 -C14 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.405(11), Rep 1.405(5) .. 2.20 su-Ra
C14 -C15 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 40.4(3), Rep 40.40(14) .. 2.14 su-Ra
C19 -FE2 -C20 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 40.3(3), Rep 40.29(14) .. 2.14 su-Ra
C20 -FE2 -C16 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 39.8(3), Rep 39.85(14) .. 2.14 su-Ra
C18 -FE2 -C17 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 0.1(7), Rep 0.05(12) .. 5.83 su-Ra
C11 -C12 -C13 -C14 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 0.1(7), Rep 0.11(12) .. 5.83 su-Ra
C20 -C16 -C17 -C18 1.555 1.555 1.555 1.555
PLAT733_ALERT_1_C Torsion Calc 0.1(7), Rep 0.13(12) .. 5.83 su-Ra
C16 -C17 -C18 -C19 1.555 1.555 1.555 1.555
RESPONSE:
Caused by the use of soft distance restraints. Also PLAT732 and PLAT733.
;

_vrf_PLAT063_11-573              
;
PROBLEM:
PLAT063_ALERT_4_C Crystal Probably too Large for Beam Size .. 0.80 mm
RESPONSE:
A normal focus X-ray tube and a beam diameter of 0.8 mm were used.
;
_vrf_PLAT380_11-573              
;
PROBLEM:
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C45
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C52
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C54
RESPONSE:
CH3 groups were inserted with AFIX 33 and not refined in orientations.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Dichloro-{(Sp,Sp)-[2-bis(3,5-dimethyl-4-methoxyphenyl)phosphino-
\kP-2"-bis[3,5-bis(trifluoromethyl)phenyl]phosphino-\kP-1,1"-
biferrocene]} palladium(II), solvate with disordered diethyl ether
and/or dichloromethane.
;
_chemical_name_common            'compound (11)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 Cl2 F12 Fe2 O2 P2 Pd'
_chemical_formula_sum            'C54 H44 Cl2 F12 Fe2 O2 P2 Pd'
_chemical_formula_weight         1303.83
_chemical_absolute_configuration ad

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'
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   P2(1)2(1)2(1)

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                   13.883(3)
_cell_length_b                   15.914(3)
_cell_length_c                   26.242(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5798(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.7

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.80
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'program SADABS'

_exptl_special_details           
;

The compound was recrystallized from dichloromethane/diethylether
and was available only in comparatively small and weakly scattering
red prisms.

Siemens SMART platform 3-circle diffractometer with CCD area detector,
sealed X-ray tube, graphite monochromator. A complete sphere of the
reciprocal space up to theta(max) = 25 deg was measured by omega scan
frames with delta(omega) = 0.30 deg and 20 sec per frame, 4 x 606
frames recorded using program SMART (Siemens/Bruker).

Frame data evaluation with program SAINT (Siemens/Bruker); lattice
parameters by least-squares refinement of the geometric parameters
of the 6554 strongest reflections.

Correction for absorption and crystal decay (insignificant) by
semi-empirical method from equivalents using program
SADABS (G.M. Sheldrick, 1996, Univ. of Goettingen, Germany).

Data reduction with program XPREP (Siemens/Bruker).

*****************************************************************
The compound contains diethylether and/or dichloromethane as
solvent molecules which in a highly disordered fashion are occupying
channels extending parallel to the crystallographic c-axis.
The solvent was squeezed with program PLATON (A.L.Spek, J.Appl.Cryst.
2003, 36, 7-13), These solvent molecules ARE NOT INCLUDED in chemical
formula, mole mass, density, F(000), and linear absorption coefficient.
*****************************************************************

Soft geometric restraints were applied for the two unsubsituted Cp
rings and one orientation disordered CF3 group (FLAT 0.005 and
SADI 0.005 of program SHELXL97)
;

_diffrn_ambient_temperature      297(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  'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            60296
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10183
_reflns_number_gt                8145
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0593P)^2^+1.4886P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_number_reflns         10183
_refine_ls_number_parameters     687
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.074
_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
Pd Pd 0.28350(3) 0.29961(2) 0.221906(14) 0.05375(11) Uani 1 1 d . . .
Fe1 Fe 0.49834(6) 0.07780(4) 0.11571(3) 0.0621(2) Uani 1 1 d . . .
Fe2 Fe 0.35974(5) -0.02434(4) 0.27964(3) 0.05918(18) Uani 1 1 d . . .
Cl1 Cl 0.24167(15) 0.41497(10) 0.17082(7) 0.1028(6) Uani 1 1 d . . .
Cl2 Cl 0.27851(14) 0.38470(9) 0.29464(6) 0.0847(4) Uani 1 1 d . . .
P1 P 0.30762(9) 0.21802(7) 0.15317(4) 0.0525(3) Uani 1 1 d . . .
P2 P 0.29689(8) 0.18993(7) 0.27762(5) 0.0482(2) Uani 1 1 d . . .
C1 C 0.4423(3) 0.0917(3) 0.18842(15) 0.0467(10) Uani 1 1 d . . .
C2 C 0.4217(4) 0.1646(3) 0.15730(16) 0.0483(11) Uani 1 1 d . . .
C3 C 0.5122(4) 0.1969(3) 0.14067(17) 0.0555(11) Uani 1 1 d . . .
H3 H 0.5211 0.2433 0.1197 0.067 Uiso 1 1 calc R . .
C4 C 0.5855(4) 0.1467(3) 0.16141(19) 0.0586(12) Uani 1 1 d . . .
H4 H 0.6513 0.1553 0.1571 0.070 Uiso 1 1 calc R . .
C5 C 0.5434(4) 0.0811(3) 0.18971(18) 0.0563(12) Uani 1 1 d . . .
H5 H 0.5763 0.0382 0.2064 0.068 Uiso 1 1 calc R . .
C6 C 0.3657(3) 0.0469(3) 0.21446(17) 0.0490(10) Uani 1 1 d . . .
C7 C 0.2985(3) 0.0828(3) 0.25190(16) 0.0460(10) Uani 1 1 d . . .
C8 C 0.2262(4) 0.0218(3) 0.26142(18) 0.0584(12) Uani 1 1 d . . .
H8 H 0.1741 0.0284 0.2833 0.070 Uiso 1 1 calc R . .
C9 C 0.2462(4) -0.0502(3) 0.2323(2) 0.0704(15) Uani 1 1 d . . .
H9 H 0.2092 -0.0989 0.2317 0.084 Uiso 1 1 calc R . .
C10 C 0.3310(4) -0.0368(3) 0.2043(2) 0.0612(13) Uani 1 1 d . . .
H10 H 0.3600 -0.0756 0.1827 0.073 Uiso 1 1 calc R . .
C11 C 0.4523(5) -0.0283(3) 0.0791(2) 0.0832(18) Uani 1 1 d D . .
H11 H 0.4045 -0.0644 0.0909 0.100 Uiso 1 1 calc R . .
C12 C 0.4363(7) 0.0418(4) 0.0474(2) 0.111(3) Uani 1 1 d D . .
H12 H 0.3772 0.0599 0.0348 0.134 Uiso 1 1 calc R . .
C13 C 0.5263(7) 0.0793(5) 0.0382(2) 0.115(3) Uani 1 1 d D . .
H13 H 0.5380 0.1268 0.0185 0.138 Uiso 1 1 calc R . .
C14 C 0.5951(7) 0.0313(5) 0.0644(3) 0.121(3) Uani 1 1 d D . .
H14 H 0.6609 0.0424 0.0647 0.145 Uiso 1 1 calc R . .
C15 C 0.5508(5) -0.0358(4) 0.0901(3) 0.105(2) Uani 1 1 d D . .
H15 H 0.5805 -0.0764 0.1102 0.126 Uiso 1 1 calc R . .
C16 C 0.4933(5) -0.0341(4) 0.3107(2) 0.092(2) Uani 1 1 d D . .
H16 H 0.5484 -0.0069 0.2990 0.110 Uiso 1 1 calc R . .
C17 C 0.4294(5) -0.0027(4) 0.3472(2) 0.088(2) Uani 1 1 d D . .
H17 H 0.4344 0.0487 0.3639 0.105 Uiso 1 1 calc R . .
C18 C 0.3569(5) -0.0622(4) 0.3540(2) 0.099(2) Uani 1 1 d D . .
H18 H 0.3047 -0.0577 0.3761 0.119 Uiso 1 1 calc R . .
C19 C 0.3765(5) -0.1299(4) 0.3218(2) 0.103(2) Uani 1 1 d D . .
H19 H 0.3395 -0.1784 0.3190 0.124 Uiso 1 1 calc R . .
C20 C 0.4609(5) -0.1129(4) 0.2946(3) 0.103(2) Uani 1 1 d D . .
H20 H 0.4898 -0.1473 0.2704 0.123 Uiso 1 1 calc R . .
C21 C 0.2074(4) 0.1428(3) 0.14491(18) 0.0638(13) Uani 1 1 d . . .
C22 C 0.1182(4) 0.1684(4) 0.1614(2) 0.0768(16) Uani 1 1 d . . .
H22 H 0.1107 0.2197 0.1779 0.092 Uiso 1 1 calc R . .
C23 C 0.0385(5) 0.1163(6) 0.1528(3) 0.096(2) Uani 1 1 d . . .
C24 C 0.0500(6) 0.0415(6) 0.1272(3) 0.099(2) Uani 1 1 d . . .
H24 H -0.0032 0.0074 0.1212 0.119 Uiso 1 1 calc R . .
C25 C 0.1372(5) 0.0174(4) 0.1110(2) 0.0793(17) Uani 1 1 d . . .
C26 C 0.2176(5) 0.0665(3) 0.12043(19) 0.0675(13) Uani 1 1 d . . .
H26 H 0.2783 0.0482 0.1103 0.081 Uiso 1 1 calc R . .
C27 C -0.0561(7) 0.1433(9) 0.1730(4) 0.134(4) Uani 1 1 d . . .
C28 C 0.1505(6) -0.0619(4) 0.0817(4) 0.103(2) Uani 1 1 d . . .
F1 F -0.1294(4) 0.1195(6) 0.1455(3) 0.207(4) Uani 1 1 d . . .
F2 F -0.0676(5) 0.2222(6) 0.1765(6) 0.279(7) Uani 1 1 d . . .
F3 F -0.0771(6) 0.1121(8) 0.2172(4) 0.251(5) Uani 1 1 d . . .
F4 F 0.0690(4) -0.1019(3) 0.0731(2) 0.157(2) Uani 1 1 d . . .
F5 F 0.1875(6) -0.0474(4) 0.0366(2) 0.173(3) Uani 1 1 d . . .
F6 F 0.2086(4) -0.1151(3) 0.1042(2) 0.1414(19) Uani 1 1 d . . .
C29 C 0.3152(4) 0.2675(3) 0.09016(18) 0.0626(14) Uani 1 1 d D . .
C30 C 0.3673(3) 0.3411(3) 0.08218(19) 0.0674(14) Uani 1 1 d D . .
H30 H 0.3956 0.3686 0.1096 0.081 Uiso 1 1 calc R . .
C31 C 0.3768(4) 0.3733(4) 0.0338(2) 0.0807(17) Uani 1 1 d D . .
C32 C 0.3339(5) 0.3331(4) -0.0073(2) 0.091(2) Uani 1 1 d D . .
H32 H 0.3398 0.3557 -0.0399 0.110 Uiso 1 1 calc R . .
C33 C 0.2830(5) 0.2605(4) 0.0000(2) 0.0886(19) Uani 1 1 d D . .
C34 C 0.2735(5) 0.2289(3) 0.04861(19) 0.0758(16) Uani 1 1 d D . .
H34 H 0.2379 0.1801 0.0536 0.091 Uiso 1 1 calc R . .
C35 C 0.4305(7) 0.4527(6) 0.0237(3) 0.119(3) Uani 1 1 d D . .
C36 C 0.2386(8) 0.2159(5) -0.0438(3) 0.128(4) Uani 1 1 d D . .
F7 F 0.4016(6) 0.4948(3) -0.0125(2) 0.188(3) Uani 1 1 d . . .
F8 F 0.4290(7) 0.5038(4) 0.0633(2) 0.184(3) Uani 1 1 d . . .
F9 F 0.5186(6) 0.4420(5) 0.0216(6) 0.281(6) Uani 1 1 d . . .
F10 F 0.2441(8) 0.2516(6) -0.0854(2) 0.184(6) Uani 0.807(13) 1 d PD . .
F11 F 0.2550(9) 0.1364(4) -0.0427(3) 0.184(6) Uani 0.807(13) 1 d PD . .
F12 F 0.1348(7) 0.2150(7) -0.0367(3) 0.191(5) Uani 0.807(13) 1 d PD . .
F10A F 0.206(2) 0.2625(15) -0.0780(9) 0.107(8) Uiso 0.193(13) 1 d PD . .
F11A F 0.1990(18) 0.1538(16) -0.0329(7) 0.107(8) Uiso 0.193(13) 1 d PD . .
F12A F 0.3185(13) 0.1826(15) -0.0784(7) 0.107(8) Uiso 0.193(13) 1 d PD . .
C37 C 0.3997(3) 0.2069(3) 0.31897(17) 0.0487(10) Uani 1 1 d . . .
C38 C 0.4905(3) 0.2005(3) 0.2994(2) 0.0608(12) Uani 1 1 d . . .
H38 H 0.4988 0.1857 0.2654 0.073 Uiso 1 1 calc R . .
C39 C 0.5712(4) 0.2157(4) 0.3299(3) 0.0793(17) Uani 1 1 d . . .
C40 C 0.5573(5) 0.2357(4) 0.3794(3) 0.0794(18) Uani 1 1 d . . .
C41 C 0.4667(5) 0.2419(3) 0.4017(2) 0.0733(17) Uani 1 1 d . . .
C42 C 0.3883(4) 0.2290(3) 0.36961(19) 0.0639(14) Uani 1 1 d . . .
H42 H 0.3264 0.2353 0.3826 0.077 Uiso 1 1 calc R . .
C43 C 0.6710(4) 0.2082(7) 0.3060(4) 0.128(3) Uani 1 1 d . . .
H43A H 0.6647 0.1941 0.2706 0.191 Uiso 1 1 calc R . .
H43B H 0.7068 0.1650 0.3232 0.191 Uiso 1 1 calc R . .
H43C H 0.7044 0.2608 0.3093 0.191 Uiso 1 1 calc R . .
O1 O 0.6365(4) 0.2589(4) 0.4099(2) 0.1226(19) Uani 1 1 d . . .
C44 C 0.6774(8) 0.1972(8) 0.4404(5) 0.199(6) Uani 1 1 d . . .
H44A H 0.7306 0.2205 0.4589 0.299 Uiso 1 1 calc R . .
H44B H 0.6997 0.1518 0.4194 0.299 Uiso 1 1 calc R . .
H44C H 0.6300 0.1765 0.4639 0.299 Uiso 1 1 calc R . .
C45 C 0.4504(8) 0.2649(5) 0.4574(2) 0.124(3) Uani 1 1 d . . .
H45A H 0.3825 0.2657 0.4644 0.186 Uiso 1 1 calc R . .
H45B H 0.4773 0.3194 0.4640 0.186 Uiso 1 1 calc R . .
H45C H 0.4811 0.2240 0.4788 0.186 Uiso 1 1 calc R . .
C46 C 0.1921(3) 0.1836(3) 0.3177(2) 0.0618(13) Uani 1 1 d . . .
C47 C 0.1068(4) 0.2227(4) 0.3055(2) 0.0696(15) Uani 1 1 d . . .
H47 H 0.1048 0.2593 0.2779 0.083 Uiso 1 1 calc R . .
C48 C 0.0238(4) 0.2086(5) 0.3336(3) 0.089(2) Uani 1 1 d . . .
C49 C 0.0270(5) 0.1551(5) 0.3757(3) 0.0843(19) Uani 1 1 d . . .
C50 C 0.1112(5) 0.1196(4) 0.3902(2) 0.0828(18) Uani 1 1 d . . .
C51 C 0.1935(4) 0.1310(4) 0.3611(2) 0.0723(15) Uani 1 1 d . . .
H51 H 0.2502 0.1039 0.3702 0.087 Uiso 1 1 calc R . .
C52 C -0.0690(5) 0.2551(7) 0.3178(4) 0.144(4) Uani 1 1 d . . .
H52A H -0.1204 0.2398 0.3405 0.216 Uiso 1 1 calc R . .
H52B H -0.0859 0.2397 0.2836 0.216 Uiso 1 1 calc R . .
H52C H -0.0585 0.3146 0.3196 0.216 Uiso 1 1 calc R . .
O2 O -0.0557(4) 0.1438(4) 0.4034(2) 0.123(2) Uani 1 1 d . . .
C53 C -0.1063(7) 0.0671(8) 0.3907(5) 0.189(6) Uani 1 1 d . . .
H53A H -0.1627 0.0621 0.4117 0.284 Uiso 1 1 calc R . .
H53B H -0.0648 0.0198 0.3965 0.284 Uiso 1 1 calc R . .
H53C H -0.1250 0.0685 0.3555 0.284 Uiso 1 1 calc R . .
C54 C 0.1200(7) 0.0634(6) 0.4369(3) 0.139(3) Uani 1 1 d . . .
H54A H 0.1854 0.0445 0.4403 0.209 Uiso 1 1 calc R . .
H54B H 0.0783 0.0157 0.4332 0.209 Uiso 1 1 calc R . .
H54C H 0.1018 0.0945 0.4668 0.209 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
Pd 0.0596(2) 0.04654(18) 0.05508(19) 0.00532(16) -0.00675(18) 0.00970(17)
Fe1 0.0835(5) 0.0501(4) 0.0527(4) -0.0072(3) 0.0084(4) -0.0006(4)
Fe2 0.0670(4) 0.0498(4) 0.0607(4) 0.0197(3) -0.0039(4) 0.0033(3)
Cl1 0.1427(17) 0.0735(9) 0.0921(11) 0.0264(8) 0.0003(10) 0.0482(10)
Cl2 0.1158(11) 0.0608(7) 0.0775(9) -0.0153(7) -0.0042(9) 0.0113(9)
P1 0.0652(8) 0.0456(6) 0.0468(6) 0.0061(5) -0.0127(5) 0.0038(5)
P2 0.0432(6) 0.0514(6) 0.0500(6) 0.0098(5) -0.0064(5) 0.0020(5)
C1 0.060(3) 0.041(2) 0.039(2) 0.0025(18) 0.001(2) 0.000(2)
C2 0.067(3) 0.042(2) 0.035(2) -0.0009(19) -0.008(2) -0.002(2)
C3 0.073(3) 0.043(2) 0.050(2) 0.002(2) 0.012(2) -0.001(3)
C4 0.050(3) 0.067(3) 0.059(3) -0.003(3) 0.006(2) 0.001(2)
C5 0.061(3) 0.049(3) 0.059(3) 0.003(2) 0.001(2) 0.015(2)
C6 0.056(3) 0.042(2) 0.049(3) 0.013(2) -0.010(2) 0.001(2)
C7 0.043(2) 0.047(2) 0.049(2) 0.010(2) -0.0042(19) 0.002(2)
C8 0.048(3) 0.064(3) 0.064(3) 0.010(2) -0.003(2) -0.003(2)
C9 0.076(4) 0.058(3) 0.077(4) 0.008(3) -0.006(3) -0.019(3)
C10 0.076(3) 0.046(3) 0.061(3) 0.005(2) -0.001(2) 0.000(2)
C11 0.112(5) 0.059(3) 0.079(4) -0.018(3) -0.002(4) -0.012(4)
C12 0.190(9) 0.087(5) 0.057(4) -0.019(4) -0.014(5) 0.000(6)
C13 0.204(10) 0.077(5) 0.065(4) -0.021(4) 0.027(5) -0.019(6)
C14 0.124(7) 0.125(7) 0.113(7) -0.059(6) 0.055(6) -0.028(6)
C15 0.116(6) 0.073(4) 0.127(6) -0.041(4) 0.014(5) 0.007(4)
C16 0.076(4) 0.108(5) 0.091(5) 0.047(4) -0.020(4) 0.010(4)
C17 0.129(6) 0.077(4) 0.058(4) 0.022(3) -0.020(4) 0.022(4)
C18 0.126(6) 0.100(5) 0.071(4) 0.038(4) 0.015(4) 0.029(5)
C19 0.129(6) 0.067(4) 0.114(6) 0.050(4) -0.004(5) 0.006(4)
C20 0.120(6) 0.075(4) 0.113(6) 0.019(4) -0.025(5) 0.046(4)
C21 0.068(3) 0.069(3) 0.055(3) 0.017(2) -0.016(3) 0.007(3)
C22 0.070(4) 0.090(4) 0.070(4) -0.007(3) -0.013(3) 0.004(3)
C23 0.058(4) 0.144(7) 0.085(4) -0.012(5) -0.025(3) -0.012(4)
C24 0.081(5) 0.127(6) 0.090(5) -0.011(5) -0.035(4) -0.022(5)
C25 0.078(4) 0.073(4) 0.087(4) 0.007(3) -0.034(3) -0.003(3)
C26 0.078(3) 0.056(3) 0.069(3) 0.011(2) -0.022(3) -0.003(3)
C27 0.090(7) 0.189(11) 0.124(8) 0.019(7) -0.017(6) -0.027(7)
C28 0.119(6) 0.061(4) 0.130(7) 0.001(4) -0.040(5) -0.018(4)
F1 0.074(3) 0.338(11) 0.209(6) -0.086(7) -0.024(4) -0.008(5)
F2 0.088(4) 0.185(7) 0.56(2) -0.079(10) 0.035(7) 0.017(5)
F3 0.183(7) 0.394(15) 0.177(7) 0.007(9) 0.064(6) 0.053(8)
F4 0.122(4) 0.112(4) 0.238(6) -0.048(4) -0.074(4) -0.023(3)
F5 0.279(8) 0.112(4) 0.128(4) -0.037(3) 0.020(5) -0.031(5)
F6 0.142(4) 0.081(3) 0.201(5) -0.009(3) -0.074(4) 0.001(3)
C29 0.087(4) 0.047(3) 0.053(3) 0.006(2) -0.021(3) 0.008(3)
C30 0.088(4) 0.060(3) 0.055(3) 0.013(2) -0.021(3) 0.005(3)
C31 0.110(5) 0.070(4) 0.062(4) 0.024(3) -0.020(3) -0.007(3)
C32 0.154(6) 0.075(4) 0.044(3) 0.018(3) -0.025(4) -0.001(4)
C33 0.136(6) 0.075(4) 0.055(3) 0.011(3) -0.034(4) -0.015(4)
C34 0.113(5) 0.059(3) 0.055(3) 0.010(2) -0.030(3) -0.003(3)
C35 0.169(9) 0.113(7) 0.074(5) 0.024(5) -0.031(5) -0.044(7)
C36 0.200(11) 0.111(7) 0.072(5) 0.024(4) -0.065(5) -0.034(7)
F7 0.318(8) 0.123(4) 0.122(4) 0.078(3) -0.090(5) -0.093(5)
F8 0.311(10) 0.114(4) 0.128(4) 0.039(3) -0.058(5) -0.096(5)
F9 0.156(6) 0.154(6) 0.53(2) 0.113(10) 0.010(9) -0.043(5)
F10 0.309(15) 0.177(7) 0.067(4) 0.024(4) -0.088(7) -0.069(9)
F11 0.339(14) 0.106(5) 0.108(5) -0.043(4) -0.123(8) 0.034(6)
F12 0.184(8) 0.217(10) 0.172(7) -0.015(6) -0.088(6) -0.042(8)
C37 0.047(2) 0.050(2) 0.049(3) 0.010(2) -0.0092(19) 0.001(2)
C38 0.057(3) 0.060(3) 0.065(3) -0.004(3) -0.010(2) -0.004(3)
C39 0.053(3) 0.081(4) 0.104(5) 0.019(4) -0.019(3) -0.009(3)
C40 0.076(4) 0.068(3) 0.094(5) 0.021(3) -0.041(4) -0.022(3)
C41 0.103(5) 0.061(3) 0.055(3) 0.015(3) -0.024(3) -0.021(3)
C42 0.060(3) 0.071(3) 0.061(3) 0.005(3) -0.010(2) -0.010(3)
C43 0.055(4) 0.167(8) 0.160(8) -0.006(7) -0.013(4) -0.016(5)
O1 0.115(4) 0.127(4) 0.125(4) 0.017(3) -0.069(3) -0.035(3)
C44 0.161(9) 0.192(11) 0.245(13) 0.068(11) -0.141(10) -0.030(8)
C45 0.197(9) 0.114(6) 0.062(4) 0.018(4) -0.040(5) -0.047(6)
C46 0.048(3) 0.067(3) 0.070(3) -0.003(3) -0.001(2) -0.001(2)
C47 0.048(3) 0.077(4) 0.084(4) -0.012(3) -0.003(2) 0.016(3)
C48 0.046(3) 0.115(5) 0.107(5) -0.039(5) -0.001(3) 0.007(3)
C49 0.070(4) 0.098(5) 0.085(5) -0.027(4) 0.029(3) -0.020(4)
C50 0.078(4) 0.090(4) 0.080(4) 0.001(3) 0.028(3) -0.011(4)
C51 0.074(4) 0.071(3) 0.071(3) 0.015(3) 0.008(3) -0.003(3)
C52 0.053(4) 0.205(10) 0.174(9) -0.035(8) -0.012(5) 0.049(5)
O2 0.093(3) 0.141(5) 0.136(4) -0.048(4) 0.063(3) -0.036(3)
C53 0.124(8) 0.167(10) 0.277(15) -0.056(10) 0.085(9) -0.084(8)
C54 0.156(8) 0.155(8) 0.105(6) 0.033(6) 0.068(6) -0.016(7)

_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 2.2476(13) . ?
Pd P2 2.2844(12) . ?
Pd Cl2 2.3413(14) . ?
Pd Cl1 2.3463(15) . ?
Fe1 C3 2.014(5) . ?
Fe1 C4 2.026(5) . ?
Fe1 C5 2.041(5) . ?
Fe1 C14 2.041(6) . ?
Fe1 C11 2.046(5) . ?
Fe1 C2 2.056(5) . ?
Fe1 C15 2.061(6) . ?
Fe1 C12 2.070(6) . ?
Fe1 C13 2.071(6) . ?
Fe1 C1 2.073(4) . ?
Fe2 C10 2.026(5) . ?
Fe2 C19 2.026(5) . ?
Fe2 C20 2.027(5) . ?
Fe2 C16 2.031(6) . ?
Fe2 C7 2.040(4) . ?
Fe2 C18 2.044(5) . ?
Fe2 C17 2.049(6) . ?
Fe2 C9 2.048(5) . ?
Fe2 C8 2.051(5) . ?
Fe2 C6 2.054(4) . ?
P1 C2 1.801(5) . ?
P1 C29 1.835(5) . ?
P1 C21 1.848(6) . ?
P2 C46 1.798(5) . ?
P2 C37 1.813(4) . ?
P2 C7 1.833(5) . ?
C1 C5 1.414(7) . ?
C1 C2 1.446(6) . ?
C1 C6 1.451(6) . ?
C2 C3 1.426(7) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.441(7) . ?
C6 C7 1.471(6) . ?
C7 C8 1.418(6) . ?
C8 C9 1.404(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.403(5) . ?
C11 C12 1.410(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.398(5) . ?
C16 C17 1.399(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 C26 1.381(7) . ?
C22 C23 1.400(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(11) . ?
C23 C27 1.480(13) . ?
C24 C25 1.339(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(8) . ?
C25 C28 1.488(10) . ?
C26 H26 0.9300 . ?
C27 F2 1.270(14) . ?
C27 F3 1.296(12) . ?
C27 F1 1.304(10) . ?
C28 F6 1.310(8) . ?
C28 F5 1.312(10) . ?
C28 F4 1.317(9) . ?
C29 C34 1.379(7) . ?
C29 C30 1.391(7) . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(9) . ?
C31 C35 1.491(10) . ?
C32 C33 1.368(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(8) . ?
C33 C36 1.485(9) . ?
C34 H34 0.9300 . ?
C35 F7 1.229(9) . ?
C35 F9 1.237(11) . ?
C35 F8 1.320(10) . ?
C36 F10 1.234(11) . ?
C36 F11 1.285(10) . ?
C36 F12 1.454(13) . ?
C36 F10A 1.25(2) . ?
C36 F11A 1.17(2) . ?
C36 F12A 1.528(19) . ?
C37 C38 1.365(7) . ?
C37 C42 1.384(7) . ?
C38 C39 1.397(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.351(9) . ?
C39 C43 1.526(9) . ?
C40 C41 1.391(9) . ?
C40 O1 1.410(7) . ?
C41 C42 1.391(8) . ?
C41 C45 1.524(9) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O1 C44 1.388(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.375(7) . ?
C46 C51 1.413(8) . ?
C47 C48 1.386(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(10) . ?
C48 C52 1.542(10) . ?
C49 C50 1.352(9) . ?
C49 O2 1.370(7) . ?
C50 C51 1.386(8) . ?
C50 C54 1.524(10) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O2 C53 1.447(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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 93.45(5) . . ?
P1 Pd Cl2 173.11(6) . . ?
P2 Pd Cl2 85.56(5) . . ?
P1 Pd Cl1 91.74(6) . . ?
P2 Pd Cl1 169.63(6) . . ?
Cl2 Pd Cl1 90.34(6) . . ?
C3 Fe1 C4 40.7(2) . . ?
C3 Fe1 C5 68.74(19) . . ?
C4 Fe1 C5 40.5(2) . . ?
C3 Fe1 C14 119.5(2) . . ?
C4 Fe1 C14 101.1(3) . . ?
C5 Fe1 C14 115.8(3) . . ?
C3 Fe1 C11 163.6(2) . . ?
C4 Fe1 C11 155.7(2) . . ?
C5 Fe1 C11 124.3(2) . . ?
C14 Fe1 C11 66.2(3) . . ?
C3 Fe1 C2 40.99(19) . . ?
C4 Fe1 C2 68.40(19) . . ?
C5 Fe1 C2 68.68(18) . . ?
C14 Fe1 C2 159.1(3) . . ?
C11 Fe1 C2 129.9(2) . . ?
C3 Fe1 C15 153.8(2) . . ?
C4 Fe1 C15 117.1(3) . . ?
C5 Fe1 C15 102.9(3) . . ?
C14 Fe1 C15 40.06(15) . . ?
C11 Fe1 C15 39.96(15) . . ?
C2 Fe1 C15 160.8(2) . . ?
C3 Fe1 C12 125.6(2) . . ?
C4 Fe1 C12 155.6(3) . . ?
C5 Fe1 C12 163.5(2) . . ?
C14 Fe1 C12 66.5(3) . . ?
C11 Fe1 C12 40.07(15) . . ?
C2 Fe1 C12 115.5(3) . . ?
C15 Fe1 C12 67.8(3) . . ?
C3 Fe1 C13 106.9(2) . . ?
C4 Fe1 C13 117.6(3) . . ?
C5 Fe1 C13 151.3(3) . . ?
C14 Fe1 C13 39.90(15) . . ?
C11 Fe1 C13 66.8(3) . . ?
C2 Fe1 C13 127.6(3) . . ?
C15 Fe1 C13 67.9(3) . . ?
C12 Fe1 C13 39.64(15) . . ?
C3 Fe1 C1 68.65(17) . . ?
C4 Fe1 C1 67.76(19) . . ?
C5 Fe1 C1 40.20(19) . . ?
C14 Fe1 C1 153.3(3) . . ?
C11 Fe1 C1 113.8(2) . . ?
C2 Fe1 C1 41.01(17) . . ?
C15 Fe1 C1 121.7(2) . . ?
C12 Fe1 C1 132.2(3) . . ?
C13 Fe1 C1 166.8(3) . . ?
C10 Fe2 C19 118.4(2) . . ?
C10 Fe2 C20 104.9(2) . . ?
C19 Fe2 C20 40.40(14) . . ?
C10 Fe2 C16 124.3(2) . . ?
C19 Fe2 C16 67.2(3) . . ?
C20 Fe2 C16 40.29(14) . . ?
C10 Fe2 C7 69.60(18) . . ?
C19 Fe2 C7 159.4(2) . . ?
C20 Fe2 C7 159.8(2) . . ?
C16 Fe2 C7 126.0(2) . . ?
C10 Fe2 C18 154.1(2) . . ?
C19 Fe2 C18 40.10(14) . . ?
C20 Fe2 C18 67.9(3) . . ?
C16 Fe2 C18 67.2(3) . . ?
C7 Fe2 C18 125.4(2) . . ?
C10 Fe2 C17 162.5(2) . . ?
C19 Fe2 C17 67.2(3) . . ?
C20 Fe2 C17 67.8(2) . . ?
C16 Fe2 C17 40.08(13) . . ?
C7 Fe2 C17 111.4(2) . . ?
C18 Fe2 C17 39.85(14) . . ?
C10 Fe2 C9 40.3(2) . . ?
C19 Fe2 C9 104.7(3) . . ?
C20 Fe2 C9 120.7(3) . . ?
C16 Fe2 C9 158.5(3) . . ?
C7 Fe2 C9 68.3(2) . . ?
C18 Fe2 C9 120.3(3) . . ?
C17 Fe2 C9 157.1(3) . . ?
C10 Fe2 C8 68.2(2) . . ?
C19 Fe2 C8 121.9(3) . . ?
C20 Fe2 C8 156.9(2) . . ?
C16 Fe2 C8 161.1(2) . . ?
C7 Fe2 C8 40.58(18) . . ?
C18 Fe2 C8 108.1(2) . . ?
C17 Fe2 C8 124.6(2) . . ?
C9 Fe2 C8 40.1(2) . . ?
C10 Fe2 C6 41.36(18) . . ?
C19 Fe2 C6 155.3(2) . . ?
C20 Fe2 C6 121.1(3) . . ?
C16 Fe2 C6 109.8(2) . . ?
C7 Fe2 C6 42.11(18) . . ?
C18 Fe2 C6 163.6(2) . . ?
C17 Fe2 C6 127.5(2) . . ?
C9 Fe2 C6 68.73(19) . . ?
C8 Fe2 C6 69.18(19) . . ?
C2 P1 C29 101.9(2) . . ?
C2 P1 C21 111.3(2) . . ?
C29 P1 C21 102.5(2) . . ?
C2 P1 Pd 110.83(14) . . ?
C29 P1 Pd 118.93(16) . . ?
C21 P1 Pd 110.85(18) . . ?
C46 P2 C37 107.2(2) . . ?
C46 P2 C7 100.0(2) . . ?
C37 P2 C7 110.5(2) . . ?
C46 P2 Pd 110.56(18) . . ?
C37 P2 Pd 109.44(15) . . ?
C7 P2 Pd 118.41(14) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 C6 131.1(4) . . ?
C2 C1 C6 121.0(4) . . ?
C5 C1 Fe1 68.7(3) . . ?
C2 C1 Fe1 68.9(2) . . ?
C6 C1 Fe1 131.0(3) . . ?
C3 C2 C1 106.7(4) . . ?
C3 C2 P1 125.9(3) . . ?
C1 C2 P1 125.9(4) . . ?
C3 C2 Fe1 67.9(3) . . ?
C1 C2 Fe1 70.1(2) . . ?
P1 C2 Fe1 137.7(2) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 71.1(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 124.6 . . ?
C3 C4 C5 109.0(4) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 Fe1 70.3(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 69.2(3) . . ?
C1 C5 Fe1 71.1(3) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.4 . . ?
C10 C6 C1 127.7(4) . . ?
C10 C6 C7 105.7(4) . . ?
C1 C6 C7 126.1(4) . . ?
C10 C6 Fe2 68.3(3) . . ?
C1 C6 Fe2 133.9(3) . . ?
C7 C6 Fe2 68.4(2) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 P2 124.3(3) . . ?
C6 C7 P2 127.9(3) . . ?
C8 C7 Fe2 70.1(3) . . ?
C6 C7 Fe2 69.4(2) . . ?
P2 C7 Fe2 130.6(2) . . ?
C9 C8 C7 108.8(4) . . ?
C9 C8 Fe2 69.9(3) . . ?
C7 C8 Fe2 69.3(3) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe2 C8 H8 126.8 . . ?
C8 C9 C10 109.1(4) . . ?
C8 C9 Fe2 70.1(3) . . ?
C10 C9 Fe2 69.0(3) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe2 C9 H9 127.0 . . ?
C9 C10 C6 108.9(5) . . ?
C9 C10 Fe2 70.7(3) . . ?
C6 C10 Fe2 70.3(3) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe2 C10 H10 125.0 . . ?
C15 C11 C12 110.0(6) . . ?
C15 C11 Fe1 70.6(3) . . ?
C12 C11 Fe1 70.9(3) . . ?
C15 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
Fe1 C11 H11 125.1 . . ?
C13 C12 C11 107.3(7) . . ?
C13 C12 Fe1 70.2(4) . . ?
C11 C12 Fe1 69.0(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 126.0 . . ?
C14 C13 C12 106.9(7) . . ?
C14 C13 Fe1 68.9(3) . . ?
C12 C13 Fe1 70.2(3) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
Fe1 C13 H13 126.0 . . ?
C13 C14 C15 110.5(7) . . ?
C13 C14 Fe1 71.2(4) . . ?
C15 C14 Fe1 70.7(3) . . ?
C13 C14 H14 124.7 . . ?
C15 C14 H14 124.7 . . ?
Fe1 C14 H14 124.9 . . ?
C11 C15 C14 105.3(6) . . ?
C11 C15 Fe1 69.4(3) . . ?
C14 C15 Fe1 69.2(3) . . ?
C11 C15 H15 127.4 . . ?
C14 C15 H15 127.4 . . ?
Fe1 C15 H15 125.6 . . ?
C20 C16 C17 108.8(6) . . ?
C20 C16 Fe2 69.7(3) . . ?
C17 C16 Fe2 70.6(3) . . ?
C20 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
Fe2 C16 H16 125.7 . . ?
C18 C17 C16 107.7(6) . . ?
C18 C17 Fe2 69.9(3) . . ?
C16 C17 Fe2 69.3(3) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe2 C17 H17 126.3 . . ?
C17 C18 C19 107.8(6) . . ?
C17 C18 Fe2 70.3(3) . . ?
C19 C18 Fe2 69.2(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 125.9 . . ?
C18 C19 C20 108.9(6) . . ?
C18 C19 Fe2 70.6(3) . . ?
C20 C19 Fe2 69.9(3) . . ?
C18 C19 H19 125.6 . . ?
C20 C19 H19 125.6 . . ?
Fe2 C19 H19 125.5 . . ?
C16 C20 C19 106.8(6) . . ?
C16 C20 Fe2 70.0(3) . . ?
C19 C20 Fe2 69.7(3) . . ?
C16 C20 H20 126.6 . . ?
C19 C20 H20 126.6 . . ?
Fe2 C20 H20 125.3 . . ?
C22 C21 C26 120.0(6) . . ?
C22 C21 P1 116.7(4) . . ?
C26 C21 P1 123.1(5) . . ?
C21 C22 C23 119.0(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 C27 121.9(8) . . ?
C22 C23 C27 118.1(8) . . ?
C25 C24 C23 120.5(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 C28 121.3(7) . . ?
C26 C25 C28 118.1(7) . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
F2 C27 F3 106.6(13) . . ?
F2 C27 F1 103.2(11) . . ?
F3 C27 F1 102.1(10) . . ?
F2 C27 C23 115.1(10) . . ?
F3 C27 C23 114.2(10) . . ?
F1 C27 C23 114.3(10) . . ?
F6 C28 F5 106.2(8) . . ?
F6 C28 F4 107.1(6) . . ?
F5 C28 F4 105.4(7) . . ?
F6 C28 C25 113.1(6) . . ?
F5 C28 C25 111.4(6) . . ?
F4 C28 C25 113.0(8) . . ?
C34 C29 C30 118.3(5) . . ?
C34 C29 P1 119.8(4) . . ?
C30 C29 P1 121.8(4) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 C35 121.9(6) . . ?
C32 C31 C35 117.7(5) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 C36 120.7(6) . . ?
C34 C33 C36 120.2(6) . . ?
C33 C34 C29 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
F7 C35 F9 111.3(10) . . ?
F7 C35 F8 105.5(8) . . ?
F9 C35 F8 97.8(9) . . ?
F7 C35 C31 115.9(7) . . ?
F9 C35 C31 112.7(8) . . ?
F8 C35 C31 112.0(7) . . ?
F10 C36 F11 117.6(9) . . ?
F10 C36 F12 100.3(8) . . ?
F11 C36 F12 99.3(9) . . ?
F10 C36 C33 116.1(8) . . ?
F11 C36 C33 112.2(6) . . ?
F12 C36 C33 108.5(7) . . ?
F10A C36 F12A 92.3(15) . . ?
F11A C36 F10A 120.7(15) . . ?
F11A C36 F12A 101.2(15) . . ?
F11A C36 C33 114.2(9) . . ?
F10A C36 C33 115.0(9) . . ?
C33 C36 F12A 109.0(8) . . ?
C38 C37 C42 119.0(4) . . ?
C38 C37 P2 119.4(4) . . ?
C42 C37 P2 121.5(3) . . ?
C37 C38 C39 120.9(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.4(6) . . ?
C40 C39 C43 122.9(6) . . ?
C38 C39 C43 118.7(6) . . ?
C39 C40 C41 123.4(5) . . ?
C39 C40 O1 119.8(6) . . ?
C41 C40 O1 116.6(6) . . ?
C42 C41 C40 116.3(5) . . ?
C42 C41 C45 120.0(7) . . ?
C40 C41 C45 123.7(6) . . ?
C37 C42 C41 121.9(5) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O1 C40 117.4(6) . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.8(5) . . ?
C47 C46 P2 122.4(4) . . ?
C51 C46 P2 119.6(4) . . ?
C46 C47 C48 121.3(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 C52 118.3(8) . . ?
C49 C48 C52 122.1(7) . . ?
C50 C49 O2 121.5(7) . . ?
C50 C49 C48 120.2(5) . . ?
O2 C49 C48 118.2(7) . . ?
C49 C50 C51 120.2(6) . . ?
C49 C50 C54 122.7(6) . . ?
C51 C50 C54 117.1(7) . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 O2 C53 113.3(6) . . ?
O2 C53 H53A 109.5 . . ?
O2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd P1 C2 -58.15(16) . . . . ?
Cl1 Pd P1 C2 130.84(17) . . . . ?
P2 Pd P1 C29 -175.71(19) . . . . ?
Cl1 Pd P1 C29 13.3(2) . . . . ?
P2 Pd P1 C21 65.97(16) . . . . ?
Cl1 Pd P1 C21 -105.05(17) . . . . ?
P1 Pd P2 C46 -125.04(19) . . . . ?
Cl2 Pd P2 C46 61.79(19) . . . . ?
Cl1 Pd P2 C46 -5.2(4) . . . . ?
P1 Pd P2 C37 117.14(17) . . . . ?
Cl2 Pd P2 C37 -56.03(17) . . . . ?
Cl1 Pd P2 C37 -123.0(4) . . . . ?
P1 Pd P2 C7 -10.65(17) . . . . ?
Cl2 Pd P2 C7 176.18(17) . . . . ?
Cl1 Pd P2 C7 109.2(4) . . . . ?
C3 Fe1 C1 C5 -81.9(3) . . . . ?
C4 Fe1 C1 C5 -38.0(3) . . . . ?
C14 Fe1 C1 C5 31.7(6) . . . . ?
C11 Fe1 C1 C5 115.6(3) . . . . ?
C2 Fe1 C1 C5 -120.2(4) . . . . ?
C15 Fe1 C1 C5 71.1(4) . . . . ?
C12 Fe1 C1 C5 158.8(3) . . . . ?
C13 Fe1 C1 C5 -154.6(11) . . . . ?
C3 Fe1 C1 C2 38.2(3) . . . . ?
C4 Fe1 C1 C2 82.2(3) . . . . ?
C5 Fe1 C1 C2 120.2(4) . . . . ?
C14 Fe1 C1 C2 151.8(5) . . . . ?
C11 Fe1 C1 C2 -124.2(3) . . . . ?
C15 Fe1 C1 C2 -168.8(3) . . . . ?
C12 Fe1 C1 C2 -81.0(4) . . . . ?
C13 Fe1 C1 C2 -34.4(12) . . . . ?
C3 Fe1 C1 C6 151.5(5) . . . . ?
C4 Fe1 C1 C6 -164.5(5) . . . . ?
C5 Fe1 C1 C6 -126.6(5) . . . . ?
C14 Fe1 C1 C6 -94.9(7) . . . . ?
C11 Fe1 C1 C6 -10.9(5) . . . . ?
C2 Fe1 C1 C6 113.3(5) . . . . ?
C15 Fe1 C1 C6 -55.5(5) . . . . ?
C12 Fe1 C1 C6 32.3(5) . . . . ?
C13 Fe1 C1 C6 78.9(12) . . . . ?
C5 C1 C2 C3 -0.4(5) . . . . ?
C6 C1 C2 C3 175.7(4) . . . . ?
Fe1 C1 C2 C3 -58.2(3) . . . . ?
C5 C1 C2 P1 -167.0(3) . . . . ?
C6 C1 C2 P1 9.1(6) . . . . ?
Fe1 C1 C2 P1 135.2(4) . . . . ?
C5 C1 C2 Fe1 57.8(3) . . . . ?
C6 C1 C2 Fe1 -126.0(4) . . . . ?
C29 P1 C2 C3 40.5(4) . . . . ?
C21 P1 C2 C3 149.1(4) . . . . ?
Pd P1 C2 C3 -87.0(4) . . . . ?
C29 P1 C2 C1 -155.4(4) . . . . ?
C21 P1 C2 C1 -46.8(4) . . . . ?
Pd P1 C2 C1 77.1(4) . . . . ?
C29 P1 C2 Fe1 -55.5(4) . . . . ?
C21 P1 C2 Fe1 53.1(4) . . . . ?
Pd P1 C2 Fe1 176.9(3) . . . . ?
C4 Fe1 C2 C3 38.0(3) . . . . ?
C5 Fe1 C2 C3 81.7(3) . . . . ?
C14 Fe1 C2 C3 -25.0(9) . . . . ?
C11 Fe1 C2 C3 -160.7(3) . . . . ?
C15 Fe1 C2 C3 148.7(7) . . . . ?
C12 Fe1 C2 C3 -115.7(3) . . . . ?
C13 Fe1 C2 C3 -70.9(4) . . . . ?
C1 Fe1 C2 C3 118.5(4) . . . . ?
C3 Fe1 C2 C1 -118.5(4) . . . . ?
C4 Fe1 C2 C1 -80.5(3) . . . . ?
C5 Fe1 C2 C1 -36.8(3) . . . . ?
C14 Fe1 C2 C1 -143.5(8) . . . . ?
C11 Fe1 C2 C1 80.8(3) . . . . ?
C15 Fe1 C2 C1 30.2(8) . . . . ?
C12 Fe1 C2 C1 125.8(3) . . . . ?
C13 Fe1 C2 C1 170.6(4) . . . . ?
C3 Fe1 C2 P1 119.6(5) . . . . ?
C4 Fe1 C2 P1 157.6(4) . . . . ?
C5 Fe1 C2 P1 -158.7(4) . . . . ?
C14 Fe1 C2 P1 94.6(9) . . . . ?
C11 Fe1 C2 P1 -41.2(5) . . . . ?
C15 Fe1 C2 P1 -91.7(8) . . . . ?
C12 Fe1 C2 P1 3.9(5) . . . . ?
C13 Fe1 C2 P1 48.7(5) . . . . ?
C1 Fe1 C2 P1 -121.9(5) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
P1 C2 C3 C4 165.7(4) . . . . ?
Fe1 C2 C3 C4 -60.5(3) . . . . ?
C1 C2 C3 Fe1 59.6(3) . . . . ?
P1 C2 C3 Fe1 -133.8(3) . . . . ?
C5 Fe1 C3 C4 37.0(3) . . . . ?
C14 Fe1 C3 C4 -71.4(4) . . . . ?
C11 Fe1 C3 C4 -177.8(8) . . . . ?
C2 Fe1 C3 C4 118.5(4) . . . . ?
C15 Fe1 C3 C4 -38.7(7) . . . . ?
C12 Fe1 C3 C4 -152.4(4) . . . . ?
C13 Fe1 C3 C4 -112.9(4) . . . . ?
C1 Fe1 C3 C4 80.3(3) . . . . ?
C4 Fe1 C3 C2 -118.5(4) . . . . ?
C5 Fe1 C3 C2 -81.6(3) . . . . ?
C14 Fe1 C3 C2 170.0(4) . . . . ?
C11 Fe1 C3 C2 63.6(8) . . . . ?
C15 Fe1 C3 C2 -157.3(6) . . . . ?
C12 Fe1 C3 C2 89.1(4) . . . . ?
C13 Fe1 C3 C2 128.5(4) . . . . ?
C1 Fe1 C3 C2 -38.3(3) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
Fe1 C3 C4 C5 -59.2(4) . . . . ?
C2 C3 C4 Fe1 61.1(3) . . . . ?
C5 Fe1 C4 C3 -120.3(4) . . . . ?
C14 Fe1 C4 C3 122.8(4) . . . . ?
C11 Fe1 C4 C3 178.5(5) . . . . ?
C2 Fe1 C4 C3 -38.3(3) . . . . ?
C15 Fe1 C4 C3 161.9(3) . . . . ?
C12 Fe1 C4 C3 66.0(7) . . . . ?
C13 Fe1 C4 C3 84.0(4) . . . . ?
C1 Fe1 C4 C3 -82.7(3) . . . . ?
C3 Fe1 C4 C5 120.3(4) . . . . ?
C14 Fe1 C4 C5 -116.9(4) . . . . ?
C11 Fe1 C4 C5 -61.2(6) . . . . ?
C2 Fe1 C4 C5 82.0(3) . . . . ?
C15 Fe1 C4 C5 -77.7(4) . . . . ?
C12 Fe1 C4 C5 -173.6(6) . . . . ?
C13 Fe1 C4 C5 -155.7(4) . . . . ?
C1 Fe1 C4 C5 37.7(3) . . . . ?
C3 C4 C5 C1 -2.2(6) . . . . ?
Fe1 C4 C5 C1 -60.7(3) . . . . ?
C3 C4 C5 Fe1 58.5(3) . . . . ?
C2 C1 C5 C4 1.6(5) . . . . ?
C6 C1 C5 C4 -174.0(5) . . . . ?
Fe1 C1 C5 C4 59.5(3) . . . . ?
C2 C1 C5 Fe1 -57.9(3) . . . . ?
C6 C1 C5 Fe1 126.4(5) . . . . ?
C3 Fe1 C5 C4 -37.1(3) . . . . ?
C14 Fe1 C5 C4 76.4(4) . . . . ?
C11 Fe1 C5 C4 154.1(3) . . . . ?
C2 Fe1 C5 C4 -81.3(3) . . . . ?
C15 Fe1 C5 C4 116.8(3) . . . . ?
C12 Fe1 C5 C4 170.7(10) . . . . ?
C13 Fe1 C5 C4 49.4(6) . . . . ?
C1 Fe1 C5 C4 -118.8(4) . . . . ?
C3 Fe1 C5 C1 81.7(3) . . . . ?
C4 Fe1 C5 C1 118.8(4) . . . . ?
C14 Fe1 C5 C1 -164.8(3) . . . . ?
C11 Fe1 C5 C1 -87.1(4) . . . . ?
C2 Fe1 C5 C1 37.5(3) . . . . ?
C15 Fe1 C5 C1 -124.4(3) . . . . ?
C12 Fe1 C5 C1 -70.5(10) . . . . ?
C13 Fe1 C5 C1 168.2(5) . . . . ?
C5 C1 C6 C10 -72.8(7) . . . . ?
C2 C1 C6 C10 112.1(5) . . . . ?
Fe1 C1 C6 C10 24.1(7) . . . . ?
C5 C1 C6 C7 116.7(6) . . . . ?
C2 C1 C6 C7 -58.5(6) . . . . ?
Fe1 C1 C6 C7 -146.5(4) . . . . ?
C5 C1 C6 Fe2 22.7(8) . . . . ?
C2 C1 C6 Fe2 -152.4(4) . . . . ?
Fe1 C1 C6 Fe2 119.5(4) . . . . ?
C19 Fe2 C6 C10 41.4(7) . . . . ?
C20 Fe2 C6 C10 76.7(4) . . . . ?
C16 Fe2 C6 C10 119.8(3) . . . . ?
C7 Fe2 C6 C10 -118.0(4) . . . . ?
C18 Fe2 C6 C10 -163.7(8) . . . . ?
C17 Fe2 C6 C10 161.4(3) . . . . ?
C9 Fe2 C6 C10 -37.3(3) . . . . ?
C8 Fe2 C6 C10 -80.3(3) . . . . ?
C10 Fe2 C6 C1 -122.1(6) . . . . ?
C19 Fe2 C6 C1 -80.7(7) . . . . ?
C20 Fe2 C6 C1 -45.4(5) . . . . ?
C16 Fe2 C6 C1 -2.3(5) . . . . ?
C7 Fe2 C6 C1 119.9(5) . . . . ?
C18 Fe2 C6 C1 74.2(10) . . . . ?
C17 Fe2 C6 C1 39.3(6) . . . . ?
C9 Fe2 C6 C1 -159.3(5) . . . . ?
C8 Fe2 C6 C1 157.6(5) . . . . ?
C10 Fe2 C6 C7 118.0(4) . . . . ?
C19 Fe2 C6 C7 159.4(6) . . . . ?
C20 Fe2 C6 C7 -165.3(3) . . . . ?
C16 Fe2 C6 C7 -122.2(3) . . . . ?
C18 Fe2 C6 C7 -45.7(9) . . . . ?
C17 Fe2 C6 C7 -80.6(3) . . . . ?
C9 Fe2 C6 C7 80.8(3) . . . . ?
C8 Fe2 C6 C7 37.7(3) . . . . ?
C10 C6 C7 C8 -1.6(5) . . . . ?
C1 C6 C7 C8 170.6(4) . . . . ?
Fe2 C6 C7 C8 -60.1(3) . . . . ?
C10 C6 C7 P2 -175.5(3) . . . . ?
C1 C6 C7 P2 -3.2(6) . . . . ?
Fe2 C6 C7 P2 126.1(3) . . . . ?
C10 C6 C7 Fe2 58.4(3) . . . . ?
C1 C6 C7 Fe2 -129.3(4) . . . . ?
C46 P2 C7 C8 4.7(4) . . . . ?
C37 P2 C7 C8 117.4(4) . . . . ?
Pd P2 C7 C8 -115.3(3) . . . . ?
C46 P2 C7 C6 177.7(4) . . . . ?
C37 P2 C7 C6 -69.7(4) . . . . ?
Pd P2 C7 C6 57.6(4) . . . . ?
C46 P2 C7 Fe2 -87.7(3) . . . . ?
C37 P2 C7 Fe2 25.0(4) . . . . ?
Pd P2 C7 Fe2 152.3(2) . . . . ?
C10 Fe2 C7 C8 80.0(3) . . . . ?
C19 Fe2 C7 C8 -36.8(8) . . . . ?
C20 Fe2 C7 C8 157.5(7) . . . . ?
C16 Fe2 C7 C8 -161.8(3) . . . . ?
C18 Fe2 C7 C8 -75.9(4) . . . . ?
C17 Fe2 C7 C8 -118.7(3) . . . . ?
C9 Fe2 C7 C8 36.7(3) . . . . ?
C6 Fe2 C7 C8 118.5(4) . . . . ?
C10 Fe2 C7 C6 -38.5(3) . . . . ?
C19 Fe2 C7 C6 -155.3(7) . . . . ?
C20 Fe2 C7 C6 39.0(8) . . . . ?
C16 Fe2 C7 C6 79.7(3) . . . . ?
C18 Fe2 C7 C6 165.6(3) . . . . ?
C17 Fe2 C7 C6 122.8(3) . . . . ?
C9 Fe2 C7 C6 -81.8(3) . . . . ?
C8 Fe2 C7 C6 -118.5(4) . . . . ?
C10 Fe2 C7 P2 -161.4(4) . . . . ?
C19 Fe2 C7 P2 81.8(7) . . . . ?
C20 Fe2 C7 P2 -83.9(7) . . . . ?
C16 Fe2 C7 P2 -43.2(4) . . . . ?
C18 Fe2 C7 P2 42.7(4) . . . . ?
C17 Fe2 C7 P2 -0.1(4) . . . . ?
C9 Fe2 C7 P2 155.3(4) . . . . ?
C8 Fe2 C7 P2 118.6(4) . . . . ?
C6 Fe2 C7 P2 -122.9(4) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
P2 C7 C8 C9 174.9(3) . . . . ?
Fe2 C7 C8 C9 -58.8(4) . . . . ?
C6 C7 C8 Fe2 59.6(3) . . . . ?
P2 C7 C8 Fe2 -126.2(3) . . . . ?
C10 Fe2 C8 C9 36.8(3) . . . . ?
C19 Fe2 C8 C9 -74.0(4) . . . . ?
C20 Fe2 C8 C9 -39.9(7) . . . . ?
C16 Fe2 C8 C9 171.9(6) . . . . ?
C7 Fe2 C8 C9 120.4(4) . . . . ?
C18 Fe2 C8 C9 -115.9(3) . . . . ?
C17 Fe2 C8 C9 -156.7(3) . . . . ?
C6 Fe2 C8 C9 81.3(3) . . . . ?
C10 Fe2 C8 C7 -83.6(3) . . . . ?
C19 Fe2 C8 C7 165.6(3) . . . . ?
C20 Fe2 C8 C7 -160.3(6) . . . . ?
C16 Fe2 C8 C7 51.5(8) . . . . ?
C18 Fe2 C8 C7 123.7(3) . . . . ?
C17 Fe2 C8 C7 82.8(3) . . . . ?
C9 Fe2 C8 C7 -120.4(4) . . . . ?
C6 Fe2 C8 C7 -39.1(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
Fe2 C8 C9 C10 -58.1(4) . . . . ?
C7 C8 C9 Fe2 58.5(3) . . . . ?
C10 Fe2 C9 C8 -120.7(4) . . . . ?
C19 Fe2 C9 C8 122.5(3) . . . . ?
C20 Fe2 C9 C8 163.0(3) . . . . ?
C16 Fe2 C9 C8 -172.8(6) . . . . ?
C7 Fe2 C9 C8 -37.1(3) . . . . ?
C18 Fe2 C9 C8 82.2(4) . . . . ?
C17 Fe2 C9 C8 56.8(7) . . . . ?
C6 Fe2 C9 C8 -82.6(3) . . . . ?
C19 Fe2 C9 C10 -116.8(3) . . . . ?
C20 Fe2 C9 C10 -76.3(4) . . . . ?
C16 Fe2 C9 C10 -52.1(7) . . . . ?
C7 Fe2 C9 C10 83.6(3) . . . . ?
C18 Fe2 C9 C10 -157.1(3) . . . . ?
C17 Fe2 C9 C10 177.5(5) . . . . ?
C8 Fe2 C9 C10 120.7(4) . . . . ?
C6 Fe2 C9 C10 38.2(3) . . . . ?
C8 C9 C10 C6 -1.5(6) . . . . ?
Fe2 C9 C10 C6 -60.2(3) . . . . ?
C8 C9 C10 Fe2 58.7(4) . . . . ?
C1 C6 C10 C9 -170.2(4) . . . . ?
C7 C6 C10 C9 1.9(5) . . . . ?
Fe2 C6 C10 C9 60.4(4) . . . . ?
C1 C6 C10 Fe2 129.4(4) . . . . ?
C7 C6 C10 Fe2 -58.5(3) . . . . ?
C19 Fe2 C10 C9 79.0(4) . . . . ?
C20 Fe2 C10 C9 120.2(4) . . . . ?
C16 Fe2 C10 C9 159.5(3) . . . . ?
C7 Fe2 C10 C9 -80.2(3) . . . . ?
C18 Fe2 C10 C9 50.2(7) . . . . ?
C17 Fe2 C10 C9 -176.8(7) . . . . ?
C8 Fe2 C10 C9 -36.6(3) . . . . ?
C6 Fe2 C10 C9 -119.3(4) . . . . ?
C19 Fe2 C10 C6 -161.7(3) . . . . ?
C20 Fe2 C10 C6 -120.5(3) . . . . ?
C16 Fe2 C10 C6 -81.2(4) . . . . ?
C7 Fe2 C10 C6 39.2(3) . . . . ?
C18 Fe2 C10 C6 169.6(5) . . . . ?
C17 Fe2 C10 C6 -57.4(8) . . . . ?
C9 Fe2 C10 C6 119.3(4) . . . . ?
C8 Fe2 C10 C6 82.8(3) . . . . ?
C3 Fe1 C11 C15 153.2(8) . . . . ?
C4 Fe1 C11 C15 -23.3(7) . . . . ?
C5 Fe1 C11 C15 -66.9(4) . . . . ?
C14 Fe1 C11 C15 39.1(3) . . . . ?
C2 Fe1 C11 C15 -156.7(4) . . . . ?
C12 Fe1 C11 C15 120.4(5) . . . . ?
C13 Fe1 C11 C15 82.8(4) . . . . ?
C1 Fe1 C11 C15 -111.7(4) . . . . ?
C3 Fe1 C11 C12 32.9(10) . . . . ?
C4 Fe1 C11 C12 -143.7(6) . . . . ?
C5 Fe1 C11 C12 172.8(4) . . . . ?
C14 Fe1 C11 C12 -81.3(4) . . . . ?
C2 Fe1 C11 C12 82.9(5) . . . . ?
C15 Fe1 C11 C12 -120.4(5) . . . . ?
C13 Fe1 C11 C12 -37.6(3) . . . . ?
C1 Fe1 C11 C12 128.0(4) . . . . ?
C15 C11 C12 C13 0.05(12) . . . . ?
Fe1 C11 C12 C13 60.0(2) . . . . ?
C15 C11 C12 Fe1 -60.0(2) . . . . ?
C3 Fe1 C12 C13 72.4(5) . . . . ?
C4 Fe1 C12 C13 25.3(8) . . . . ?
C5 Fe1 C12 C13 -139.9(10) . . . . ?
C14 Fe1 C12 C13 -38.1(3) . . . . ?
C11 Fe1 C12 C13 -118.4(5) . . . . ?
C2 Fe1 C12 C13 119.0(4) . . . . ?
C15 Fe1 C12 C13 -81.7(4) . . . . ?
C1 Fe1 C12 C13 164.9(4) . . . . ?
C3 Fe1 C12 C11 -169.2(3) . . . . ?
C4 Fe1 C12 C11 143.8(6) . . . . ?
C5 Fe1 C12 C11 -21.5(12) . . . . ?
C14 Fe1 C12 C11 80.4(4) . . . . ?
C2 Fe1 C12 C11 -122.6(4) . . . . ?
C15 Fe1 C12 C11 36.8(3) . . . . ?
C13 Fe1 C12 C11 118.4(5) . . . . ?
C1 Fe1 C12 C11 -76.7(5) . . . . ?
C11 C12 C13 C14 0.05(12) . . . . ?
Fe1 C12 C13 C14 59.4(2) . . . . ?
C11 C12 C13 Fe1 -59.3(2) . . . . ?
C3 Fe1 C13 C14 116.0(4) . . . . ?
C4 Fe1 C13 C14 73.4(4) . . . . ?
C5 Fe1 C13 C14 39.6(7) . . . . ?
C11 Fe1 C13 C14 -80.1(4) . . . . ?
C2 Fe1 C13 C14 156.4(4) . . . . ?
C15 Fe1 C13 C14 -36.6(3) . . . . ?
C12 Fe1 C13 C14 -118.1(6) . . . . ?
C1 Fe1 C13 C14 -175.6(10) . . . . ?
C3 Fe1 C13 C12 -125.9(4) . . . . ?
C4 Fe1 C13 C12 -168.5(4) . . . . ?
C5 Fe1 C13 C12 157.7(5) . . . . ?
C14 Fe1 C13 C12 118.1(6) . . . . ?
C11 Fe1 C13 C12 38.0(3) . . . . ?
C2 Fe1 C13 C12 -85.5(4) . . . . ?
C15 Fe1 C13 C12 81.4(4) . . . . ?
C1 Fe1 C13 C12 -57.5(12) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
Fe1 C13 C14 C15 60.0(2) . . . . ?
C12 C13 C14 Fe1 -60.2(2) . . . . ?
C3 Fe1 C14 C13 -81.0(5) . . . . ?
C4 Fe1 C14 C13 -120.1(4) . . . . ?
C5 Fe1 C14 C13 -160.1(4) . . . . ?
C11 Fe1 C14 C13 81.8(4) . . . . ?
C2 Fe1 C14 C13 -62.4(9) . . . . ?
C15 Fe1 C14 C13 120.7(6) . . . . ?
C12 Fe1 C14 C13 37.8(3) . . . . ?
C1 Fe1 C14 C13 177.8(5) . . . . ?
C3 Fe1 C14 C15 158.2(4) . . . . ?
C4 Fe1 C14 C15 119.2(4) . . . . ?
C5 Fe1 C14 C15 79.1(4) . . . . ?
C11 Fe1 C14 C15 -39.0(3) . . . . ?
C2 Fe1 C14 C15 176.8(7) . . . . ?
C12 Fe1 C14 C15 -82.9(4) . . . . ?
C13 Fe1 C14 C15 -120.7(6) . . . . ?
C1 Fe1 C14 C15 57.0(7) . . . . ?
C12 C11 C15 C14 -0.1(2) . . . . ?
Fe1 C11 C15 C14 -60.3(2) . . . . ?
C12 C11 C15 Fe1 60.2(2) . . . . ?
C13 C14 C15 C11 0.2(3) . . . . ?
Fe1 C14 C15 C11 60.5(3) . . . . ?
C13 C14 C15 Fe1 -60.3(3) . . . . ?
C3 Fe1 C15 C11 -163.3(5) . . . . ?
C4 Fe1 C15 C11 169.5(3) . . . . ?
C5 Fe1 C15 C11 128.8(4) . . . . ?
C14 Fe1 C15 C11 -116.3(5) . . . . ?
C2 Fe1 C15 C11 67.2(9) . . . . ?
C12 Fe1 C15 C11 -36.9(3) . . . . ?
C13 Fe1 C15 C11 -79.8(4) . . . . ?
C1 Fe1 C15 C11 90.0(4) . . . . ?
C3 Fe1 C15 C14 -47.0(7) . . . . ?
C4 Fe1 C15 C14 -74.2(5) . . . . ?
C5 Fe1 C15 C14 -114.9(5) . . . . ?
C11 Fe1 C15 C14 116.3(5) . . . . ?
C2 Fe1 C15 C14 -176.5(7) . . . . ?
C12 Fe1 C15 C14 79.5(4) . . . . ?
C13 Fe1 C15 C14 36.5(3) . . . . ?
C1 Fe1 C15 C14 -153.7(4) . . . . ?
C10 Fe2 C16 C20 -71.2(4) . . . . ?
C19 Fe2 C16 C20 38.5(3) . . . . ?
C7 Fe2 C16 C20 -159.7(4) . . . . ?
C18 Fe2 C16 C20 82.2(4) . . . . ?
C17 Fe2 C16 C20 119.7(5) . . . . ?
C9 Fe2 C16 C20 -33.0(8) . . . . ?
C8 Fe2 C16 C20 161.4(7) . . . . ?
C6 Fe2 C16 C20 -115.1(4) . . . . ?
C10 Fe2 C16 C17 169.2(3) . . . . ?
C19 Fe2 C16 C17 -81.1(3) . . . . ?
C20 Fe2 C16 C17 -119.7(5) . . . . ?
C7 Fe2 C16 C17 80.7(4) . . . . ?
C18 Fe2 C16 C17 -37.5(3) . . . . ?
C9 Fe2 C16 C17 -152.7(6) . . . . ?
C8 Fe2 C16 C17 41.7(8) . . . . ?
C6 Fe2 C16 C17 125.2(3) . . . . ?
C20 C16 C17 C18 0.11(12) . . . . ?
Fe2 C16 C17 C18 59.6(2) . . . . ?
C20 C16 C17 Fe2 -59.4(2) . . . . ?
C10 Fe2 C17 C18 -150.0(7) . . . . ?
C19 Fe2 C17 C18 -37.7(3) . . . . ?
C20 Fe2 C17 C18 -81.6(3) . . . . ?
C16 Fe2 C17 C18 -119.0(5) . . . . ?
C7 Fe2 C17 C18 120.1(3) . . . . ?
C9 Fe2 C17 C18 35.3(7) . . . . ?
C8 Fe2 C17 C18 76.2(4) . . . . ?
C6 Fe2 C17 C18 165.4(3) . . . . ?
C10 Fe2 C17 C16 -31.1(9) . . . . ?
C19 Fe2 C17 C16 81.2(3) . . . . ?
C20 Fe2 C17 C16 37.4(3) . . . . ?
C7 Fe2 C17 C16 -120.9(3) . . . . ?
C18 Fe2 C17 C16 119.0(5) . . . . ?
C9 Fe2 C17 C16 154.3(6) . . . . ?
C8 Fe2 C17 C16 -164.8(3) . . . . ?
C6 Fe2 C17 C16 -75.7(4) . . . . ?
C16 C17 C18 C19 0.13(12) . . . . ?
Fe2 C17 C18 C19 59.3(2) . . . . ?
C16 C17 C18 Fe2 -59.18(19) . . . . ?
C10 Fe2 C18 C17 159.9(5) . . . . ?
C19 Fe2 C18 C17 118.9(5) . . . . ?
C20 Fe2 C18 C17 81.4(3) . . . . ?
C16 Fe2 C18 C17 37.7(3) . . . . ?
C7 Fe2 C18 C17 -81.2(4) . . . . ?
C9 Fe2 C18 C17 -164.9(3) . . . . ?
C8 Fe2 C18 C17 -122.8(3) . . . . ?
C6 Fe2 C18 C17 -45.1(10) . . . . ?
C10 Fe2 C18 C19 41.0(7) . . . . ?
C20 Fe2 C18 C19 -37.5(3) . . . . ?
C16 Fe2 C18 C19 -81.2(4) . . . . ?
C7 Fe2 C18 C19 159.9(4) . . . . ?
C17 Fe2 C18 C19 -118.9(5) . . . . ?
C9 Fe2 C18 C19 76.2(4) . . . . ?
C8 Fe2 C18 C19 118.3(4) . . . . ?
C6 Fe2 C18 C19 -164.0(8) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
Fe2 C18 C19 C20 59.6(2) . . . . ?
C17 C18 C19 Fe2 -60.0(2) . . . . ?
C10 Fe2 C19 C18 -161.0(4) . . . . ?
C20 Fe2 C19 C18 119.6(5) . . . . ?
C16 Fe2 C19 C18 81.1(4) . . . . ?
C7 Fe2 C19 C18 -52.8(8) . . . . ?
C17 Fe2 C19 C18 37.5(3) . . . . ?
C9 Fe2 C19 C18 -119.9(4) . . . . ?
C8 Fe2 C19 C18 -80.2(4) . . . . ?
C6 Fe2 C19 C18 169.3(5) . . . . ?
C10 Fe2 C19 C20 79.5(4) . . . . ?
C16 Fe2 C19 C20 -38.4(3) . . . . ?
C7 Fe2 C19 C20 -172.4(6) . . . . ?
C18 Fe2 C19 C20 -119.6(5) . . . . ?
C17 Fe2 C19 C20 -82.1(4) . . . . ?
C9 Fe2 C19 C20 120.5(4) . . . . ?
C8 Fe2 C19 C20 160.2(4) . . . . ?
C6 Fe2 C19 C20 49.7(7) . . . . ?
C17 C16 C20 C19 -0.3(2) . . . . ?
Fe2 C16 C20 C19 -60.3(2) . . . . ?
C17 C16 C20 Fe2 60.0(2) . . . . ?
C18 C19 C20 C16 0.4(3) . . . . ?
Fe2 C19 C20 C16 60.5(2) . . . . ?
C18 C19 C20 Fe2 -60.1(2) . . . . ?
C10 Fe2 C20 C16 126.0(3) . . . . ?
C19 Fe2 C20 C16 -117.6(5) . . . . ?
C7 Fe2 C20 C16 54.7(8) . . . . ?
C18 Fe2 C20 C16 -80.3(3) . . . . ?
C17 Fe2 C20 C16 -37.2(3) . . . . ?
C9 Fe2 C20 C16 166.6(3) . . . . ?
C8 Fe2 C20 C16 -164.7(6) . . . . ?
C6 Fe2 C20 C16 84.3(4) . . . . ?
C10 Fe2 C20 C19 -116.5(4) . . . . ?
C16 Fe2 C20 C19 117.6(5) . . . . ?
C7 Fe2 C20 C19 172.3(6) . . . . ?
C18 Fe2 C20 C19 37.2(3) . . . . ?
C17 Fe2 C20 C19 80.4(4) . . . . ?
C9 Fe2 C20 C19 -75.9(4) . . . . ?
C8 Fe2 C20 C19 -47.1(8) . . . . ?
C6 Fe2 C20 C19 -158.2(3) . . . . ?
C2 P1 C21 C22 154.5(4) . . . . ?
C29 P1 C21 C22 -97.3(4) . . . . ?
Pd P1 C21 C22 30.6(4) . . . . ?
C2 P1 C21 C26 -29.9(5) . . . . ?
C29 P1 C21 C26 78.3(4) . . . . ?
Pd P1 C21 C26 -153.8(4) . . . . ?
C26 C21 C22 C23 -0.2(8) . . . . ?
P1 C21 C22 C23 175.6(5) . . . . ?
C21 C22 C23 C24 -1.4(10) . . . . ?
C21 C22 C23 C27 177.1(7) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C27 C23 C24 C25 -177.6(8) . . . . ?
C23 C24 C25 C26 1.3(10) . . . . ?
C23 C24 C25 C28 -177.9(7) . . . . ?
C22 C21 C26 C25 2.2(7) . . . . ?
P1 C21 C26 C25 -173.2(4) . . . . ?
C24 C25 C26 C21 -2.8(9) . . . . ?
C28 C25 C26 C21 176.4(5) . . . . ?
C24 C23 C27 F2 -152.6(11) . . . . ?
C22 C23 C27 F2 29.0(14) . . . . ?
C24 C23 C27 F3 83.7(12) . . . . ?
C22 C23 C27 F3 -94.8(13) . . . . ?
C24 C23 C27 F1 -33.3(14) . . . . ?
C22 C23 C27 F1 148.2(9) . . . . ?
C24 C25 C28 F6 -120.1(8) . . . . ?
C26 C25 C28 F6 60.7(9) . . . . ?
C24 C25 C28 F5 120.3(8) . . . . ?
C26 C25 C28 F5 -58.9(9) . . . . ?
C24 C25 C28 F4 1.8(11) . . . . ?
C26 C25 C28 F4 -177.4(6) . . . . ?
C2 P1 C29 C34 97.0(4) . . . . ?
C21 P1 C29 C34 -18.3(5) . . . . ?
Pd P1 C29 C34 -140.9(4) . . . . ?
C2 P1 C29 C30 -79.0(3) . . . . ?
C21 P1 C29 C30 165.7(3) . . . . ?
Pd P1 C29 C30 43.1(3) . . . . ?
C34 C29 C30 C31 -0.5(4) . . . . ?
P1 C29 C30 C31 175.6(4) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C29 C30 C31 C35 179.0(5) . . . . ?
C30 C31 C32 C33 -1.0(8) . . . . ?
C35 C31 C32 C33 -179.4(6) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C31 C32 C33 C36 -178.6(6) . . . . ?
C32 C33 C34 C29 -1.1(10) . . . . ?
C36 C33 C34 C29 178.7(6) . . . . ?
C30 C29 C34 C33 0.8(7) . . . . ?
P1 C29 C34 C33 -175.4(5) . . . . ?
C30 C31 C35 F7 -148.8(7) . . . . ?
C32 C31 C35 F7 29.6(10) . . . . ?
C30 C31 C35 F9 81.3(11) . . . . ?
C32 C31 C35 F9 -100.3(11) . . . . ?
C30 C31 C35 F8 -27.8(9) . . . . ?
C32 C31 C35 F8 150.6(7) . . . . ?
C32 C33 C36 F11A 178.3(18) . . . . ?
C34 C33 C36 F11A -1(2) . . . . ?
C32 C33 C36 F10 -5.5(13) . . . . ?
C34 C33 C36 F10 174.6(10) . . . . ?
C32 C33 C36 F10A -36(2) . . . . ?
C34 C33 C36 F10A 144.3(18) . . . . ?
C32 C33 C36 F11 133.7(10) . . . . ?
C34 C33 C36 F11 -46.1(13) . . . . ?
C32 C33 C36 F12 -117.5(8) . . . . ?
C34 C33 C36 F12 62.6(9) . . . . ?
C32 C33 C36 F12A 66.1(13) . . . . ?
C34 C33 C36 F12A -113.8(13) . . . . ?
C46 P2 C37 C38 169.3(4) . . . . ?
C7 P2 C37 C38 61.4(5) . . . . ?
Pd P2 C37 C38 -70.7(4) . . . . ?
C46 P2 C37 C42 -12.7(5) . . . . ?
C7 P2 C37 C42 -120.7(4) . . . . ?
Pd P2 C37 C42 107.2(4) . . . . ?
C42 C37 C38 C39 0.0(8) . . . . ?
P2 C37 C38 C39 178.0(4) . . . . ?
C37 C38 C39 C40 1.1(9) . . . . ?
C37 C38 C39 C43 -179.6(6) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C43 C39 C40 C41 -179.3(7) . . . . ?
C38 C39 C40 O1 -174.2(5) . . . . ?
C43 C39 C40 O1 6.5(10) . . . . ?
C39 C40 C41 C42 -2.0(9) . . . . ?
O1 C40 C41 C42 172.3(5) . . . . ?
C39 C40 C41 C45 -179.6(6) . . . . ?
O1 C40 C41 C45 -5.3(9) . . . . ?
C38 C37 C42 C41 -2.3(8) . . . . ?
P2 C37 C42 C41 179.8(4) . . . . ?
C40 C41 C42 C37 3.2(8) . . . . ?
C45 C41 C42 C37 -179.1(5) . . . . ?
C39 C40 O1 C44 -97.5(10) . . . . ?
C41 C40 O1 C44 88.0(10) . . . . ?
C37 P2 C46 C47 137.1(5) . . . . ?
C7 P2 C46 C47 -107.7(5) . . . . ?
Pd P2 C46 C47 17.9(5) . . . . ?
C37 P2 C46 C51 -48.5(5) . . . . ?
C7 P2 C46 C51 66.7(5) . . . . ?
Pd P2 C46 C51 -167.7(4) . . . . ?
C51 C46 C47 C48 -2.5(9) . . . . ?
P2 C46 C47 C48 172.0(5) . . . . ?
C46 C47 C48 C49 1.3(10) . . . . ?
C46 C47 C48 C52 179.7(6) . . . . ?
C47 C48 C49 C50 2.4(10) . . . . ?
C52 C48 C49 C50 -175.9(7) . . . . ?
C47 C48 C49 O2 178.7(6) . . . . ?
C52 C48 C49 O2 0.4(10) . . . . ?
O2 C49 C50 C51 179.0(6) . . . . ?
C48 C49 C50 C51 -4.8(10) . . . . ?
O2 C49 C50 C54 1.5(11) . . . . ?
C48 C49 C50 C54 177.7(7) . . . . ?
C49 C50 C51 C46 3.6(10) . . . . ?
C54 C50 C51 C46 -178.7(6) . . . . ?
C47 C46 C51 C50 0.0(9) . . . . ?
P2 C46 C51 C50 -174.6(5) . . . . ?
C50 C49 O2 C53 -84.5(10) . . . . ?
C48 C49 O2 C53 99.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.097

#===END

# ===========================================================================
# km-697 --- (Sp,Sp)-[RuCl(C6H6)(1)]PF6 = compound (15)
#
data_15-697
_database_code_depnum_ccdc_archive 'CCDC 703046'

# start Validation Reply Form
_vrf_THETM01_15-697              
;
PROBLEM:
THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is
less than 0.550. Calculated sin(theta_max)/wavelength = 0.5498
RESPONSE:
There was only small amount of substance available which gave
only a few very thin needle-like crystals of which the largest
available measured only 0.24 x 0.06 x 0.04 mm. In order not to
destroy this fragile crystal the data collection was carried out at
room temperature and the crystal was protected with a small amount
of oil. Because of the comparatively low diffraction intensities,
data extraction was limited to 2Theta = 46deg (Mo Kalfa radiation).

In order to obtain chemically most reasonable results,
the structure refinement was carried out with idealized rigid rings
for all phenyl rings and for the two unsubstituted cyclopentadienyl
rings - i.e. each of this rings was idealized and refined in spatial
position and orientation and in its size using AFIX 9 instructions
of program SHELXL97.
The presence of disordered solvent was noted. The contribution
of this solvent to the structure factors was removed from the data
by applying the procedure SQEEZE of program PLATON (Spek, A.L., 2006).
The PF6 octahedra were found to display large displacement
parameters as indicators for disorder, with one PF6 in
special position (P(4) on twofold axis) and one PF6 (P(3) and its
F atoms) in general position, but half-occupied.
However, most importantly the CpRuCl(bifep) complex could be
refined reasonably and its molecular structure was found to be
well established by the diffraction data. A refinement without
rigid ring constraints was possible, but offered no advantage over
the restrained refinement adopted here because chemically equivalent
bond lengths showed a considerable scatter.
These features are responsible for the long list of checkCIF alerts,
which are not adressed further in detail.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Chloro-{(Sp,Sp)-[2,2"-bis(diphenylphosphino-\kP)-1,1"-biferrocene]-
(\e6-benzene)} ruthenium(1+) hexafluorophosphate, solvate with
unknown solvent.
;
_chemical_name_common            
;
Chloro-((Sp,Sp)-(2,2''-bis(diphenylphosphino-kappaP)-1,1''-
biferrocene)-(6-benzene)) ruthenium(1+) hexafluorophosphate, solvate
with unknown solvent
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H42 Cl Fe2 P2 Ru, F6 P'
_chemical_formula_sum            'C50 H42 Cl F6 Fe2 P3 Ru'
_chemical_formula_weight         1097.97
_chemical_absolute_configuration ad

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   26.087(6)
_cell_length_b                   10.143(2)
_cell_length_c                   22.461(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.957(3)
_cell_angle_gamma                90.00
_cell_volume                     4929.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2196
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.1

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'program SADABS'

_exptl_special_details           
;
Orange needle-like crystals from acetone / hexane.
Bruker Smart CCD 3-axis diffractometer. Full-sphere data collection
by 4 x 606 omega-scan frames with 0.3deg and 25sec per frame.

There was only small amount of substance available which gave
only a few very thin needle-like crystals of which the largest
available measured only 0.24 x 0.06 x 0.04 mm. In order not to
destroy this fragile crystal the data collection was carried out at
room temperature and the crystal was protected with a small amount
of oil. Because of the comparatively low diffraction intensities,
data extraction was limited to 2Theta = 46deg (Mo Kalfa radiation).

In order to obtain chemically most reasonable results,
the structure refinement was carried out with idealized rigid rings
for all phenyl rings and for the two unsubstituted cyclopentadienyl
rings - i.e. each of this rings was idealized and refined in spatial
position and orientation and in its size using AFIX 9 instructions
of program SHELXL97.
The presence of disordered solvent was noted. The contribution
of this solvent to the structure factors was removed from the data
by applying the procedure SQEEZE of program PLATON (Spek, A.L., 2006).
The PF6 octahedra were found to display large displacement
parameters as indicators for disorder, with one PF6 in
special position (P(4) on twofold axis) and one PF6 (P(3) and its
F atoms) in general position, but half-occupied.
However, most importantly the CpRuCl(bifep) complex could be
refined reasonably and its molecular structure was found to be
well established by the diffraction data. A refinement without
rigid ring constraints was possible, but offered no advantage over
the restrained refinement adopted here because chemically equivalent
bond lengths showed a considerable scatter.
;

_diffrn_ambient_temperature      297(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_standards_decay_%        0
_diffrn_reflns_number            16994
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         23.00
_reflns_number_total             6755
_reflns_number_gt                5010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0497P)^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    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   -0.04(3)
_refine_ls_number_reflns         6755
_refine_ls_number_parameters     530
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.14636(2) 0.50257(5) 0.16837(3) 0.04128(18) Uani 1 1 d . . .
Fe1 Fe 0.29684(5) 0.49493(15) 0.45451(5) 0.0542(3) Uani 1 1 d . . .
Fe2 Fe 0.40011(5) 0.53093(11) 0.32645(6) 0.0517(4) Uani 1 1 d . . .
P1 P 0.17136(8) 0.41811(17) 0.27907(10) 0.0333(5) Uani 1 1 d . . .
P2 P 0.24375(8) 0.44676(19) 0.19381(10) 0.0359(5) Uani 1 1 d . . .
Cl Cl 0.19221(9) 0.70304(19) 0.22853(13) 0.0603(6) Uani 1 1 d . . .
C1 C 0.3101(3) 0.4463(7) 0.3756(4) 0.0372(17) Uani 1 1 d U . .
C2 C 0.2493(3) 0.4006(7) 0.3572(4) 0.0389(17) Uani 1 1 d U . .
C3 C 0.2615(4) 0.3145(8) 0.4146(4) 0.050(2) Uani 1 1 d U . .
H3 H 0.2317 0.2725 0.4183 0.060 Uiso 1 1 calc R . .
C4 C 0.3253(4) 0.3043(10) 0.4638(5) 0.061(2) Uani 1 1 d U . .
H4 H 0.3450 0.2523 0.5049 0.073 Uiso 1 1 calc R . .
C5 C 0.3546(4) 0.3846(9) 0.4414(4) 0.052(2) Uani 1 1 d U . .
H5 H 0.3972 0.3962 0.4660 0.063 Uiso 1 1 calc R . .
C6 C 0.3264(3) 0.5415(7) 0.3385(4) 0.0391(19) Uani 1 1 d U . .
C7 C 0.3060(3) 0.5400(6) 0.2648(4) 0.0364(17) Uani 1 1 d U . .
C8 C 0.3330(3) 0.6550(8) 0.2560(5) 0.053(2) Uani 1 1 d U . .
H8 H 0.3265 0.6841 0.2130 0.064 Uiso 1 1 calc R . .
C9 C 0.3703(4) 0.7158(8) 0.3221(5) 0.061(2) Uani 1 1 d U . .
H9 H 0.3938 0.7911 0.3306 0.074 Uiso 1 1 calc R . .
C10 C 0.3674(3) 0.6486(8) 0.3726(5) 0.048(2) Uani 1 1 d U . .
H10 H 0.3887 0.6695 0.4211 0.057 Uiso 1 1 calc R . .
C11 C 0.2456(3) 0.6437(8) 0.4579(4) 0.080(3) Uani 1 1 d GU . .
H11 H 0.2054 0.6652 0.4217 0.096 Uiso 1 1 d G . .
C12 C 0.2632(5) 0.5561(8) 0.5131(5) 0.113(4) Uani 1 1 d GU . .
H12 H 0.2369 0.5085 0.5204 0.136 Uiso 1 1 d G . .
C13 C 0.3269(5) 0.5518(10) 0.5555(4) 0.137(6) Uani 1 1 d GU . .
H13 H 0.3508 0.5008 0.5963 0.165 Uiso 1 1 d G . .
C14 C 0.3486(4) 0.6367(10) 0.5265(5) 0.117(5) Uani 1 1 d GU . .
H14 H 0.3898 0.6528 0.5444 0.140 Uiso 1 1 d G . .
C15 C 0.2984(4) 0.6935(8) 0.4662(5) 0.088(3) Uani 1 1 d GU . .
H15 H 0.2999 0.7544 0.4365 0.106 Uiso 1 1 d G . .
C16 C 0.4609(3) 0.3802(8) 0.3805(5) 0.081(3) Uani 1 1 d GU . .
H16 H 0.4580 0.3170 0.4087 0.097 Uiso 1 1 d G . .
C17 C 0.4360(3) 0.3697(8) 0.3074(5) 0.092(3) Uani 1 1 d GU . .
H17 H 0.4136 0.2983 0.2780 0.110 Uiso 1 1 d G . .
C18 C 0.4505(3) 0.4846(9) 0.2857(4) 0.093(3) Uani 1 1 d GU . .
H18 H 0.4395 0.5036 0.2394 0.112 Uiso 1 1 d G . .
C19 C 0.4843(3) 0.5660(8) 0.3455(5) 0.091(3) Uani 1 1 d GU . .
H19 H 0.4999 0.6492 0.3462 0.109 Uiso 1 1 d G . .
C20 C 0.4907(3) 0.5015(9) 0.4041(4) 0.090(3) Uani 1 1 d GU . .
H20 H 0.5113 0.5339 0.4509 0.108 Uiso 1 1 d G . .
C21 C 0.1281(2) 0.4986(5) 0.3114(3) 0.0423(16) Uani 1 1 d GU . .
C22 C 0.1215(2) 0.4332(5) 0.3607(3) 0.056(2) Uani 1 1 d GU . .
H22 H 0.1389 0.3500 0.3770 0.067 Uiso 1 1 d G . .
C23 C 0.0892(3) 0.4913(6) 0.3858(3) 0.066(2) Uani 1 1 d GU . .
H23 H 0.0848 0.4472 0.4190 0.080 Uiso 1 1 d G . .
C24 C 0.0634(2) 0.6147(6) 0.3616(3) 0.068(3) Uani 1 1 d GU . .
H24 H 0.0416 0.6538 0.3785 0.082 Uiso 1 1 d G . .
C25 C 0.0700(2) 0.6800(5) 0.3123(3) 0.067(3) Uani 1 1 d GU . .
H25 H 0.0527 0.7632 0.2960 0.081 Uiso 1 1 d G . .
C26 C 0.1023(2) 0.6220(5) 0.2873(3) 0.049(2) Uani 1 1 d GU . .
H26 H 0.1068 0.6661 0.2540 0.059 Uiso 1 1 d G . .
C27 C 0.1436(2) 0.2476(5) 0.2680(3) 0.0437(19) Uani 1 1 d GU . .
C28 C 0.1824(3) 0.1458(5) 0.2767(3) 0.059(2) Uani 1 1 d GU . .
H28 H 0.2231 0.1636 0.2920 0.071 Uiso 1 1 d G . .
C29 C 0.1609(3) 0.0175(5) 0.2626(4) 0.087(3) Uani 1 1 d GU . .
H29 H 0.1871 -0.0511 0.2684 0.104 Uiso 1 1 d G . .
C30 C 0.1006(3) -0.0090(6) 0.2398(4) 0.105(3) Uani 1 1 d GU . .
H30 H 0.0861 -0.0955 0.2303 0.125 Uiso 1 1 d G . .
C31 C 0.0618(3) 0.0928(6) 0.2311(4) 0.102(4) Uani 1 1 d GU . .
H31 H 0.0212 0.0750 0.2158 0.123 Uiso 1 1 d G . .
C32 C 0.0833(3) 0.2212(6) 0.2453(4) 0.068(3) Uani 1 1 d GU . .
H32 H 0.0571 0.2898 0.2394 0.081 Uiso 1 1 d G . .
C33 C 0.2543(3) 0.4934(7) 0.1233(3) 0.063(2) Uani 1 1 d GU . .
C34 C 0.2904(3) 0.4184(7) 0.1104(4) 0.093(3) Uani 1 1 d GU . .
H34 H 0.3049 0.3372 0.1327 0.111 Uiso 1 1 d G . .
C35 C 0.3054(4) 0.4628(10) 0.0646(5) 0.151(6) Uani 1 1 d GU . .
H35 H 0.3301 0.4117 0.0558 0.182 Uiso 1 1 d G . .
C36 C 0.2842(5) 0.5821(10) 0.0318(5) 0.167(7) Uani 1 1 d GU . .
H36 H 0.2944 0.6123 0.0006 0.201 Uiso 1 1 d G . .
C37 C 0.2480(4) 0.6570(8) 0.0447(5) 0.144(5) Uani 1 1 d GU . .
H37 H 0.2336 0.7383 0.0223 0.172 Uiso 1 1 d G . .
C38 C 0.2331(3) 0.6127(7) 0.0904(4) 0.088(3) Uani 1 1 d GU . .
H38 H 0.2084 0.6638 0.0992 0.105 Uiso 1 1 d G . .
C39 C 0.2618(2) 0.2717(5) 0.2080(3) 0.0434(18) Uani 1 1 d GU . .
C40 C 0.3099(2) 0.2243(5) 0.2739(3) 0.0466(19) Uani 1 1 d GU . .
H40 H 0.3353 0.2829 0.3109 0.056 Uiso 1 1 d G . .
C41 C 0.3201(3) 0.0897(6) 0.2847(3) 0.068(2) Uani 1 1 d GU . .
H41 H 0.3525 0.0578 0.3290 0.082 Uiso 1 1 d G . .
C42 C 0.2823(3) 0.0025(6) 0.2296(4) 0.080(3) Uani 1 1 d GU . .
H42 H 0.2892 -0.0880 0.2369 0.097 Uiso 1 1 d G . .
C43 C 0.2342(3) 0.0499(6) 0.1637(3) 0.086(3) Uani 1 1 d GU . .
H43 H 0.2088 -0.0087 0.1267 0.104 Uiso 1 1 d G . .
C44 C 0.2240(3) 0.1845(5) 0.1529(3) 0.064(2) Uani 1 1 d GU . .
H44 H 0.1916 0.2164 0.1086 0.077 Uiso 1 1 d G . .
C45 C 0.0733(5) 0.6246(8) 0.0767(5) 0.116(5) Uani 1 1 d GU . .
H45 H 0.0729 0.7152 0.0702 0.139 Uiso 1 1 d G . .
C46 C 0.0496(3) 0.5740(14) 0.1116(4) 0.128(6) Uani 1 1 d GU . .
H46 H 0.0327 0.6295 0.1292 0.154 Uiso 1 1 d G . .
C47 C 0.0504(3) 0.4433(15) 0.1210(4) 0.119(5) Uani 1 1 d GU . .
H47 H 0.0339 0.4082 0.1451 0.143 Uiso 1 1 d G . .
C48 C 0.0748(5) 0.3632(8) 0.0955(5) 0.113(5) Uani 1 1 d GU . .
H48 H 0.0753 0.2726 0.1020 0.136 Uiso 1 1 d G . .
C49 C 0.0985(4) 0.4138(12) 0.0607(4) 0.101(4) Uani 1 1 d GU . .
H49 H 0.1154 0.3583 0.0431 0.121 Uiso 1 1 d G . .
C50 C 0.0978(4) 0.5445(12) 0.0513(4) 0.104(4) Uani 1 1 d GU . .
H50 H 0.1142 0.5796 0.0272 0.124 Uiso 1 1 d G . .
P3 P 0.4426(4) 0.4781(8) 0.0226(5) 0.140(3) Uani 0.50 1 d PD . .
F1 F 0.4924(12) 0.576(3) 0.0520(12) 0.35(3) Uani 0.50 1 d PD . .
F2 F 0.3865(6) 0.3817(16) -0.0109(8) 0.145(6) Uani 0.50 1 d PD . .
F3 F 0.4037(11) 0.593(2) 0.0152(13) 0.218(11) Uani 0.50 1 d PD . .
F4 F 0.4855(12) 0.3752(19) 0.030(2) 0.46(6) Uani 0.50 1 d PD . .
F5 F 0.4503(11) 0.441(3) 0.0920(11) 0.241(13) Uani 0.50 1 d PD . .
F6 F 0.4248(11) 0.504(3) -0.0525(9) 0.244(11) Uani 0.50 1 d PD . .
P4 P 0.5000 -0.0259(4) 0.5000 0.0677(10) Uani 1 2 d S . .
F7 F 0.5000 0.1009(15) 0.5000 0.55(3) Uani 1 2 d S . .
F8 F 0.5000 -0.173(2) 0.5000 0.44(3) Uani 1 2 d S . .
F9 F 0.4401(4) -0.0716(14) 0.4792(6) 0.208(6) Uani 1 1 d . . .
F10 F 0.4753(3) -0.0238(11) 0.4208(3) 0.156(4) 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
Ru 0.0348(3) 0.0392(4) 0.0390(3) 0.0045(4) 0.0139(3) 0.0045(4)
Fe1 0.0486(6) 0.0706(8) 0.0372(6) -0.0091(8) 0.0202(5) 0.0088(8)
Fe2 0.0338(5) 0.0555(9) 0.0616(7) 0.0056(6) 0.0242(5) 0.0002(6)
P1 0.0337(10) 0.0252(10) 0.0413(12) -0.0004(9) 0.0212(10) 0.0025(8)
P2 0.0378(10) 0.0335(11) 0.0358(12) 0.0024(9) 0.0202(10) 0.0013(8)
Cl 0.0610(13) 0.0278(11) 0.0938(18) -0.0016(11) 0.0443(14) 0.0038(9)
C1 0.032(4) 0.046(4) 0.035(4) -0.009(3) 0.019(4) -0.005(3)
C2 0.041(4) 0.039(4) 0.038(4) 0.000(3) 0.023(4) 0.001(3)
C3 0.045(4) 0.057(5) 0.051(5) 0.015(4) 0.029(4) 0.012(4)
C4 0.054(5) 0.082(7) 0.036(5) 0.023(4) 0.019(4) 0.020(5)
C5 0.037(4) 0.069(6) 0.037(5) -0.002(4) 0.012(4) 0.001(4)
C6 0.024(3) 0.039(5) 0.045(4) -0.002(3) 0.013(4) -0.004(3)
C7 0.033(4) 0.027(4) 0.045(4) 0.005(3) 0.019(3) 0.005(3)
C8 0.039(5) 0.051(5) 0.065(5) 0.012(4) 0.027(4) 0.001(4)
C9 0.048(5) 0.035(5) 0.092(7) -0.005(4) 0.034(5) -0.013(4)
C10 0.037(4) 0.041(5) 0.061(5) -0.013(4) 0.025(4) -0.008(4)
C11 0.051(5) 0.091(8) 0.075(7) -0.049(5) 0.021(5) 0.011(5)
C12 0.159(9) 0.126(11) 0.099(9) -0.036(7) 0.099(8) 0.001(8)
C13 0.172(10) 0.157(15) 0.044(6) -0.008(7) 0.037(7) 0.068(11)
C14 0.061(6) 0.153(13) 0.089(9) -0.086(8) 0.012(6) 0.004(6)
C15 0.106(8) 0.061(6) 0.099(9) -0.036(5) 0.059(7) 0.001(6)
C16 0.064(7) 0.082(7) 0.115(8) 0.039(6) 0.061(7) 0.034(5)
C17 0.074(7) 0.099(7) 0.117(8) -0.015(7) 0.063(7) 0.014(6)
C18 0.051(5) 0.141(10) 0.083(6) 0.014(7) 0.034(5) 0.009(7)
C19 0.042(5) 0.115(8) 0.109(8) 0.021(6) 0.038(6) -0.017(5)
C20 0.038(4) 0.133(8) 0.070(5) 0.011(7) 0.012(4) 0.001(7)
C21 0.036(3) 0.044(4) 0.044(4) -0.007(5) 0.020(3) 0.003(4)
C22 0.059(5) 0.064(5) 0.055(6) 0.005(4) 0.038(5) 0.010(4)
C23 0.067(5) 0.078(6) 0.076(6) 0.008(6) 0.054(5) 0.002(5)
C24 0.057(5) 0.086(6) 0.071(7) -0.012(5) 0.042(5) 0.013(5)
C25 0.073(6) 0.052(5) 0.081(7) -0.005(4) 0.046(6) 0.020(5)
C26 0.045(4) 0.037(4) 0.073(6) -0.001(4) 0.039(5) 0.005(4)
C27 0.058(5) 0.032(4) 0.054(5) -0.006(4) 0.039(5) -0.008(3)
C28 0.092(6) 0.032(4) 0.089(7) 0.008(4) 0.073(6) 0.004(4)
C29 0.147(7) 0.022(4) 0.145(9) -0.012(6) 0.115(8) -0.005(6)
C30 0.160(9) 0.030(5) 0.151(10) -0.010(7) 0.104(9) -0.027(6)
C31 0.114(8) 0.073(6) 0.161(12) -0.032(8) 0.102(9) -0.047(5)
C32 0.078(5) 0.041(4) 0.105(8) -0.007(5) 0.063(6) -0.015(4)
C33 0.069(5) 0.076(6) 0.049(5) 0.005(5) 0.036(4) -0.015(6)
C34 0.128(9) 0.089(7) 0.099(8) -0.021(6) 0.087(8) -0.029(6)
C35 0.239(16) 0.150(12) 0.185(15) -0.056(9) 0.193(14) -0.066(11)
C36 0.27(2) 0.186(14) 0.132(13) -0.021(10) 0.166(15) -0.090(13)
C37 0.174(14) 0.154(13) 0.101(11) 0.056(10) 0.075(10) -0.024(10)
C38 0.117(8) 0.072(6) 0.082(8) 0.022(6) 0.060(7) -0.013(6)
C39 0.047(4) 0.037(4) 0.060(5) 0.001(4) 0.039(4) 0.000(3)
C40 0.049(5) 0.037(4) 0.061(5) -0.003(4) 0.035(4) 0.004(4)
C41 0.070(6) 0.056(5) 0.081(7) 0.018(4) 0.043(5) 0.025(4)
C42 0.089(6) 0.040(4) 0.120(7) 0.009(5) 0.063(5) 0.005(5)
C43 0.108(8) 0.039(5) 0.098(7) -0.022(5) 0.049(6) -0.007(5)
C44 0.069(6) 0.038(4) 0.063(6) 0.000(4) 0.023(5) 0.005(4)
C45 0.095(12) 0.094(8) 0.066(11) 0.032(7) -0.011(7) 0.038(7)
C46 0.060(10) 0.213(13) 0.062(10) 0.006(11) 0.003(7) 0.066(13)
C47 0.035(7) 0.238(15) 0.055(8) 0.009(11) 0.007(6) -0.044(11)
C48 0.088(11) 0.100(9) 0.057(10) -0.012(7) -0.018(6) -0.042(7)
C49 0.071(8) 0.141(10) 0.039(8) -0.041(8) -0.001(6) 0.013(9)
C50 0.065(7) 0.162(12) 0.051(7) 0.033(8) 0.012(6) 0.005(8)
P3 0.160(8) 0.092(6) 0.094(6) -0.010(5) 0.024(6) 0.030(6)
F1 0.28(3) 0.37(5) 0.21(3) 0.11(3) 0.02(3) -0.18(4)
F2 0.128(12) 0.167(15) 0.098(11) -0.047(11) 0.038(10) 0.025(12)
F3 0.27(3) 0.22(2) 0.25(3) 0.08(2) 0.19(2) 0.08(2)
F4 0.18(4) 0.108(15) 0.69(11) -0.05(4) -0.02(4) 0.09(2)
F5 0.24(2) 0.28(4) 0.20(2) 0.05(2) 0.12(2) -0.05(2)
F6 0.28(3) 0.30(3) 0.146(17) -0.02(3) 0.113(18) -0.07(3)
P4 0.065(2) 0.069(3) 0.064(2) 0.000 0.0331(19) 0.000
F7 1.12(8) 0.072(10) 0.107(13) 0.000 0.13(3) 0.000
F8 0.41(4) 0.16(2) 0.39(4) 0.000 0.00(3) 0.000
F9 0.144(8) 0.349(19) 0.175(10) -0.060(10) 0.117(8) -0.104(9)
F10 0.147(6) 0.248(11) 0.079(4) -0.037(7) 0.067(4) -0.033(8)

_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
Ru C48 2.180(8) . ?
Ru C47 2.188(7) . ?
Ru C49 2.201(7) . ?
Ru C46 2.219(6) . ?
Ru C50 2.231(7) . ?
Ru C45 2.240(7) . ?
Ru P2 2.341(2) . ?
Ru P1 2.352(2) . ?
Ru Cl 2.363(2) . ?
Fe1 C14 2.017(8) . ?
Fe1 C3 2.020(9) . ?
Fe1 C13 2.026(8) . ?
Fe1 C5 2.026(8) . ?
Fe1 C15 2.028(8) . ?
Fe1 C4 2.040(9) . ?
Fe1 C12 2.043(7) . ?
Fe1 C11 2.045(7) . ?
Fe1 C1 2.046(7) . ?
Fe1 C2 2.051(7) . ?
Fe2 C9 2.011(8) . ?
Fe2 C8 2.015(8) . ?
Fe2 C19 2.020(6) . ?
Fe2 C20 2.027(6) . ?
Fe2 C18 2.031(7) . ?
Fe2 C7 2.038(6) . ?
Fe2 C16 2.043(7) . ?
Fe2 C17 2.045(7) . ?
Fe2 C10 2.053(8) . ?
Fe2 C6 2.090(7) . ?
P1 C2 1.805(7) . ?
P1 C27 1.837(5) . ?
P1 C21 1.840(5) . ?
P2 C7 1.784(7) . ?
P2 C33 1.815(6) . ?
P2 C39 1.819(5) . ?
C1 C5 1.417(10) . ?
C1 C2 1.472(9) . ?
C1 C6 1.484(10) . ?
C2 C3 1.438(10) . ?
C3 C4 1.396(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.413(10) . ?
C6 C7 1.429(10) . ?
C7 C8 1.433(10) . ?
C8 C9 1.384(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 C15 1.378(5) . ?
C11 H11 0.9261 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9261 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9261 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9262 . ?
C15 H15 0.9261 . ?
C16 C20 1.393(5) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9327 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9327 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9327 . ?
C19 C20 1.393(5) . ?
C19 H19 0.9327 . ?
C20 H20 0.9327 . ?
C21 C22 1.380(3) . ?
C21 C26 1.381(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9308 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9307 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9308 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9307 . ?
C26 H26 0.9308 . ?
C27 C32 1.382(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9312 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9312 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9312 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9312 . ?
C32 H32 0.9312 . ?
C33 C34 1.363(4) . ?
C33 C38 1.363(4) . ?
C34 C35 1.363(4) . ?
C34 H34 0.9287 . ?
C35 C36 1.363(4) . ?
C35 H35 0.9287 . ?
C36 C37 1.363(4) . ?
C36 H36 0.9288 . ?
C37 C38 1.363(4) . ?
C37 H37 0.9287 . ?
C38 H38 0.9287 . ?
C39 C40 1.386(4) . ?
C39 C44 1.386(4) . ?
C40 C41 1.386(4) . ?
C40 H40 0.9323 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9323 . ?
C42 C43 1.386(4) . ?
C42 H42 0.9323 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9323 . ?
C44 H44 0.9323 . ?
C45 C46 1.341(4) . ?
C45 C50 1.341(4) . ?
C45 H45 0.9294 . ?
C46 C47 1.341(4) . ?
C46 H46 0.9293 . ?
C47 C48 1.341(4) . ?
C47 H47 0.9294 . ?
C48 C49 1.341(4) . ?
C48 H48 0.9294 . ?
C49 C50 1.341(4) . ?
C49 H49 0.9294 . ?
C50 H50 0.9294 . ?
P3 F1 1.470(17) . ?
P3 F4 1.471(17) . ?
P3 F3 1.491(16) . ?
P3 F6 1.502(16) . ?
P3 F5 1.503(16) . ?
P3 F2 1.560(15) . ?
P4 F7 1.286(16) . ?
P4 F9 1.434(8) 2_656 ?
P4 F9 1.434(8) . ?
P4 F8 1.49(2) . ?
P4 F10 1.515(6) 2_656 ?
P4 F10 1.515(6) . ?
F8 F9 1.702(19) 2_656 ?
F8 F9 1.702(19) . ?

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
C48 Ru C47 35.75(13) . . ?
C48 Ru C49 35.64(13) . . ?
C47 Ru C49 63.9(2) . . ?
C48 Ru C46 63.7(2) . . ?
C47 Ru C46 35.42(12) . . ?
C49 Ru C46 74.7(2) . . ?
C48 Ru C50 63.54(19) . . ?
C47 Ru C50 74.7(2) . . ?
C49 Ru C50 35.21(11) . . ?
C46 Ru C50 62.93(19) . . ?
C48 Ru C45 74.7(2) . . ?
C47 Ru C45 63.25(19) . . ?
C49 Ru C45 63.06(18) . . ?
C46 Ru C45 35.00(12) . . ?
C50 Ru C45 34.91(12) . . ?
C48 Ru P2 112.6(3) . . ?
C47 Ru P2 147.5(4) . . ?
C49 Ru P2 92.4(2) . . ?
C46 Ru P2 161.8(3) . . ?
C50 Ru P2 99.1(3) . . ?
C45 Ru P2 127.4(4) . . ?
C48 Ru P1 99.9(3) . . ?
C47 Ru P1 88.9(2) . . ?
C49 Ru P1 131.7(3) . . ?
C46 Ru P1 106.4(3) . . ?
C50 Ru P1 162.7(2) . . ?
C45 Ru P1 139.8(4) . . ?
P2 Ru P1 91.82(7) . . ?
C48 Ru Cl 159.2(3) . . ?
C47 Ru Cl 126.2(4) . . ?
C49 Ru Cl 140.9(3) . . ?
C46 Ru Cl 95.6(3) . . ?
C50 Ru Cl 106.4(3) . . ?
C45 Ru Cl 87.1(2) . . ?
P2 Ru Cl 86.26(7) . . ?
P1 Ru Cl 87.48(8) . . ?
C14 Fe1 C3 159.6(4) . . ?
C14 Fe1 C13 39.86(17) . . ?
C3 Fe1 C13 123.4(4) . . ?
C14 Fe1 C5 106.9(3) . . ?
C3 Fe1 C5 68.1(3) . . ?
C13 Fe1 C5 117.7(4) . . ?
C14 Fe1 C15 39.84(16) . . ?
C3 Fe1 C15 158.2(4) . . ?
C13 Fe1 C15 66.7(3) . . ?
C5 Fe1 C15 127.1(4) . . ?
C14 Fe1 C4 123.4(4) . . ?
C3 Fe1 C4 40.2(3) . . ?
C13 Fe1 C4 105.3(3) . . ?
C5 Fe1 C4 40.0(3) . . ?
C15 Fe1 C4 161.4(4) . . ?
C14 Fe1 C12 66.6(3) . . ?
C3 Fe1 C12 107.9(3) . . ?
C13 Fe1 C12 39.59(18) . . ?
C5 Fe1 C12 152.0(4) . . ?
C15 Fe1 C12 66.4(2) . . ?
C4 Fe1 C12 119.0(4) . . ?
C14 Fe1 C11 66.6(2) . . ?
C3 Fe1 C11 122.7(3) . . ?
C13 Fe1 C11 66.4(3) . . ?
C5 Fe1 C11 165.3(4) . . ?
C15 Fe1 C11 39.56(15) . . ?
C4 Fe1 C11 154.7(4) . . ?
C12 Fe1 C11 39.41(16) . . ?
C14 Fe1 C1 120.3(4) . . ?
C3 Fe1 C1 69.7(3) . . ?
C13 Fe1 C1 153.0(4) . . ?
C5 Fe1 C1 40.7(3) . . ?
C15 Fe1 C1 110.5(3) . . ?
C4 Fe1 C1 68.4(3) . . ?
C12 Fe1 C1 166.4(4) . . ?
C11 Fe1 C1 129.8(3) . . ?
C14 Fe1 C2 157.4(4) . . ?
C3 Fe1 C2 41.4(3) . . ?
C13 Fe1 C2 162.1(4) . . ?
C5 Fe1 C2 69.1(3) . . ?
C15 Fe1 C2 123.9(3) . . ?
C4 Fe1 C2 68.6(3) . . ?
C12 Fe1 C2 127.4(3) . . ?
C11 Fe1 C2 111.5(3) . . ?
C1 Fe1 C2 42.1(3) . . ?
C9 Fe2 C8 40.2(3) . . ?
C9 Fe2 C19 101.0(3) . . ?
C8 Fe2 C19 114.9(3) . . ?
C9 Fe2 C20 114.3(4) . . ?
C8 Fe2 C20 148.4(4) . . ?
C19 Fe2 C20 40.27(16) . . ?
C9 Fe2 C18 121.6(4) . . ?
C8 Fe2 C18 106.7(3) . . ?
C19 Fe2 C18 40.23(16) . . ?
C20 Fe2 C18 67.5(2) . . ?
C9 Fe2 C7 68.8(3) . . ?
C8 Fe2 C7 41.4(3) . . ?
C19 Fe2 C7 152.9(3) . . ?
C20 Fe2 C7 166.8(3) . . ?
C18 Fe2 C7 122.8(3) . . ?
C9 Fe2 C16 151.3(4) . . ?
C8 Fe2 C16 168.4(4) . . ?
C19 Fe2 C16 67.4(2) . . ?
C20 Fe2 C16 40.03(16) . . ?
C18 Fe2 C16 67.2(2) . . ?
C7 Fe2 C16 132.6(3) . . ?
C9 Fe2 C17 160.9(4) . . ?
C8 Fe2 C17 129.3(4) . . ?
C19 Fe2 C17 67.4(2) . . ?
C20 Fe2 C17 67.2(2) . . ?
C18 Fe2 C17 39.97(15) . . ?
C7 Fe2 C17 114.4(3) . . ?
C16 Fe2 C17 39.85(15) . . ?
C9 Fe2 C10 39.2(3) . . ?
C8 Fe2 C10 67.0(4) . . ?
C19 Fe2 C10 120.0(3) . . ?
C20 Fe2 C10 105.3(3) . . ?
C18 Fe2 C10 156.6(4) . . ?
C7 Fe2 C10 68.5(3) . . ?
C16 Fe2 C10 122.5(4) . . ?
C17 Fe2 C10 159.8(4) . . ?
C9 Fe2 C6 66.4(3) . . ?
C8 Fe2 C6 67.1(3) . . ?
C19 Fe2 C6 159.0(3) . . ?
C20 Fe2 C6 127.6(3) . . ?
C18 Fe2 C6 160.7(3) . . ?
C7 Fe2 C6 40.5(3) . . ?
C16 Fe2 C6 115.2(3) . . ?
C17 Fe2 C6 129.1(3) . . ?
C10 Fe2 C6 39.9(3) . . ?
C2 P1 C27 100.6(3) . . ?
C2 P1 C21 105.4(3) . . ?
C27 P1 C21 100.9(2) . . ?
C2 P1 Ru 124.0(2) . . ?
C27 P1 Ru 110.2(2) . . ?
C21 P1 Ru 112.79(18) . . ?
C7 P2 C33 97.8(3) . . ?
C7 P2 C39 110.1(3) . . ?
C33 P2 C39 104.9(3) . . ?
C7 P2 Ru 114.3(2) . . ?
C33 P2 Ru 113.4(2) . . ?
C39 P2 Ru 114.73(19) . . ?
C5 C1 C2 106.4(6) . . ?
C5 C1 C6 123.2(6) . . ?
C2 C1 C6 130.4(6) . . ?
C5 C1 Fe1 68.9(4) . . ?
C2 C1 Fe1 69.1(4) . . ?
C6 C1 Fe1 124.7(5) . . ?
C3 C2 C1 105.9(6) . . ?
C3 C2 P1 119.7(6) . . ?
C1 C2 P1 134.0(6) . . ?
C3 C2 Fe1 68.2(5) . . ?
C1 C2 Fe1 68.8(4) . . ?
P1 C2 Fe1 132.2(4) . . ?
C4 C3 C2 108.9(7) . . ?
C4 C3 Fe1 70.7(5) . . ?
C2 C3 Fe1 70.5(5) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 124.9 . . ?
C5 C4 C3 108.9(8) . . ?
C5 C4 Fe1 69.5(5) . . ?
C3 C4 Fe1 69.1(5) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 127.4 . . ?
C4 C5 C1 109.9(7) . . ?
C4 C5 Fe1 70.5(5) . . ?
C1 C5 Fe1 70.4(4) . . ?
C4 C5 H5 125.1 . . ?
C1 C5 H5 125.1 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 108.3(7) . . ?
C10 C6 C1 124.3(7) . . ?
C7 C6 C1 127.3(6) . . ?
C10 C6 Fe2 68.6(4) . . ?
C7 C6 Fe2 67.8(4) . . ?
C1 C6 Fe2 127.8(5) . . ?
C6 C7 C8 105.0(6) . . ?
C6 C7 P2 127.2(5) . . ?
C8 C7 P2 125.5(6) . . ?
C6 C7 Fe2 71.7(4) . . ?
C8 C7 Fe2 68.4(4) . . ?
P2 C7 Fe2 137.1(4) . . ?
C9 C8 C7 108.6(8) . . ?
C9 C8 Fe2 69.7(5) . . ?
C7 C8 Fe2 70.2(4) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe2 C8 H8 126.0 . . ?
C10 C9 C8 109.7(7) . . ?
C10 C9 Fe2 72.1(5) . . ?
C8 C9 Fe2 70.0(5) . . ?
C10 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
Fe2 C9 H9 124.3 . . ?
C9 C10 C6 108.2(8) . . ?
C9 C10 Fe2 68.8(5) . . ?
C6 C10 Fe2 71.5(4) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe2 C10 H10 125.4 . . ?
C12 C11 C15 108.0 . . ?
C12 C11 Fe1 70.3(3) . . ?
C15 C11 Fe1 69.6(3) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 H11 126.0 . . ?
Fe1 C11 H11 125.7 . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Fe1 69.5(3) . . ?
C11 C12 Fe1 70.3(3) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 125.7 . . ?
C12 C13 C14 108.0 . . ?
C12 C13 Fe1 70.9(3) . . ?
C14 C13 Fe1 69.7(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 125.0 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Fe1 70.5(3) . . ?
C13 C14 Fe1 70.4(3) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Fe1 C14 H14 124.6 . . ?
C14 C15 C11 108.0 . . ?
C14 C15 Fe1 69.6(3) . . ?
C11 C15 Fe1 70.9(3) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Fe1 C15 H15 125.1 . . ?
C20 C16 C17 108.0 . . ?
C20 C16 Fe2 69.4(2) . . ?
C17 C16 Fe2 70.2(2) . . ?
C20 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe2 C16 H16 126.0 . . ?
C16 C17 C18 108.0 . . ?
C16 C17 Fe2 70.0(3) . . ?
C18 C17 Fe2 69.5(3) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe2 C17 H17 126.1 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Fe2 69.5(3) . . ?
C17 C18 Fe2 70.6(2) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe2 C18 H18 125.6 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Fe2 70.3(2) . . ?
C20 C19 Fe2 70.2(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 125.1 . . ?
C16 C20 C19 108.0 . . ?
C16 C20 Fe2 70.6(2) . . ?
C19 C20 Fe2 69.6(3) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe2 C20 H20 125.4 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 118.8(3) . . ?
C26 C21 P1 121.2(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C27 C28 120.0 . . ?
C32 C27 P1 121.0(3) . . ?
C28 C27 P1 118.8(3) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 P2 120.0(4) . . ?
C38 C33 P2 119.3(4) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P2 121.1(3) . . ?
C44 C39 P2 118.7(3) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 Ru 71.6(2) . . ?
C50 C45 Ru 72.2(2) . . ?
C46 C45 H45 120.0 . . ?
C50 C45 H45 120.0 . . ?
Ru C45 H45 128.4 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 Ru 73.4(3) . . ?
C47 C46 Ru 71.1(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
Ru C46 H46 127.7 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 Ru 73.5(3) . . ?
C48 C47 Ru 71.8(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
Ru C47 H47 126.6 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 Ru 73.0(2) . . ?
C47 C48 Ru 72.5(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
Ru C48 H48 126.3 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 Ru 73.6(3) . . ?
C48 C49 Ru 71.3(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
Ru C49 H49 127.1 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 Ru 71.2(3) . . ?
C45 C50 Ru 72.9(2) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
Ru C50 H50 128.1 . . ?
F1 P3 F4 90.3(14) . . ?
F1 P3 F3 84.1(13) . . ?
F4 P3 F3 173.9(15) . . ?
F1 P3 F6 91.4(13) . . ?
F4 P3 F6 89.3(15) . . ?
F3 P3 F6 88.5(13) . . ?
F1 P3 F5 97.5(12) . . ?
F4 P3 F5 93.3(15) . . ?
F3 P3 F5 89.9(13) . . ?
F6 P3 F5 170.7(14) . . ?
F1 P3 F2 176.1(14) . . ?
F4 P3 F2 93.4(12) . . ?
F3 P3 F2 92.2(11) . . ?
F6 P3 F2 87.2(11) . . ?
F5 P3 F2 83.7(11) . . ?
F7 P4 F9 108.9(6) . 2_656 ?
F7 P4 F9 108.9(6) . . ?
F9 P4 F9 142.3(12) 2_656 . ?
F7 P4 F8 180.000(10) . . ?
F9 P4 F8 71.1(6) 2_656 . ?
F9 P4 F8 71.1(6) . . ?
F7 P4 F10 89.2(5) . 2_656 ?
F9 P4 F10 87.1(5) 2_656 2_656 ?
F9 P4 F10 93.4(5) . 2_656 ?
F8 P4 F10 90.8(5) . 2_656 ?
F7 P4 F10 89.2(5) . . ?
F9 P4 F10 93.4(5) 2_656 . ?
F9 P4 F10 87.1(5) . . ?
F8 P4 F10 90.8(5) . . ?
F10 P4 F10 178.4(9) 2_656 . ?
P4 F8 F9 52.8(8) . 2_656 ?
P4 F8 F9 52.8(8) . . ?
F9 F8 F9 105.7(15) 2_656 . ?
P4 F9 F8 56.0(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
C48 Ru P1 C2 137.0(5) . . . . ?
C47 Ru P1 C2 171.1(5) . . . . ?
C49 Ru P1 C2 118.5(4) . . . . ?
C46 Ru P1 C2 -157.6(5) . . . . ?
C50 Ru P1 C2 153.2(12) . . . . ?
C45 Ru P1 C2 -145.0(5) . . . . ?
P2 Ru P1 C2 23.6(3) . . . . ?
Cl Ru P1 C2 -62.5(3) . . . . ?
C48 Ru P1 C27 18.0(4) . . . . ?
C47 Ru P1 C27 52.2(4) . . . . ?
C49 Ru P1 C27 -0.5(3) . . . . ?
C46 Ru P1 C27 83.4(4) . . . . ?
C50 Ru P1 C27 34.2(12) . . . . ?
C45 Ru P1 C27 96.1(4) . . . . ?
P2 Ru P1 C27 -95.30(18) . . . . ?
Cl Ru P1 C27 178.52(18) . . . . ?
C48 Ru P1 C21 -93.8(4) . . . . ?
C47 Ru P1 C21 -59.6(5) . . . . ?
C49 Ru P1 C21 -112.3(3) . . . . ?
C46 Ru P1 C21 -28.4(4) . . . . ?
C50 Ru P1 C21 -77.6(12) . . . . ?
C45 Ru P1 C21 -15.8(4) . . . . ?
P2 Ru P1 C21 152.9(2) . . . . ?
Cl Ru P1 C21 66.7(2) . . . . ?
C48 Ru P2 C7 -169.5(4) . . . . ?
C47 Ru P2 C7 -158.7(4) . . . . ?
C49 Ru P2 C7 160.2(4) . . . . ?
C46 Ru P2 C7 116.0(12) . . . . ?
C50 Ru P2 C7 125.4(4) . . . . ?
C45 Ru P2 C7 102.8(4) . . . . ?
P1 Ru P2 C7 -68.0(3) . . . . ?
Cl Ru P2 C7 19.4(3) . . . . ?
C48 Ru P2 C33 79.5(4) . . . . ?
C47 Ru P2 C33 90.3(5) . . . . ?
C49 Ru P2 C33 49.2(4) . . . . ?
C46 Ru P2 C33 5.0(12) . . . . ?
C50 Ru P2 C33 14.4(4) . . . . ?
C45 Ru P2 C33 -8.2(4) . . . . ?
P1 Ru P2 C33 -179.0(2) . . . . ?
Cl Ru P2 C33 -91.6(3) . . . . ?
C48 Ru P2 C39 -40.9(4) . . . . ?
C47 Ru P2 C39 -30.2(5) . . . . ?
C49 Ru P2 C39 -71.2(4) . . . . ?
C46 Ru P2 C39 -115.4(12) . . . . ?
C50 Ru P2 C39 -106.0(4) . . . . ?
C45 Ru P2 C39 -128.6(4) . . . . ?
P1 Ru P2 C39 60.6(2) . . . . ?
Cl Ru P2 C39 148.0(2) . . . . ?
C14 Fe1 C1 C5 80.6(6) . . . . ?
C3 Fe1 C1 C5 -79.7(5) . . . . ?
C13 Fe1 C1 C5 44.8(9) . . . . ?
C15 Fe1 C1 C5 123.6(5) . . . . ?
C4 Fe1 C1 C5 -36.5(5) . . . . ?
C12 Fe1 C1 C5 -162.0(13) . . . . ?
C11 Fe1 C1 C5 164.2(5) . . . . ?
C2 Fe1 C1 C5 -118.1(6) . . . . ?
C14 Fe1 C1 C2 -161.4(5) . . . . ?
C3 Fe1 C1 C2 38.4(4) . . . . ?
C13 Fe1 C1 C2 162.9(7) . . . . ?
C5 Fe1 C1 C2 118.1(6) . . . . ?
C15 Fe1 C1 C2 -118.3(5) . . . . ?
C4 Fe1 C1 C2 81.6(5) . . . . ?
C12 Fe1 C1 C2 -44.0(15) . . . . ?
C11 Fe1 C1 C2 -77.8(5) . . . . ?
C14 Fe1 C1 C6 -35.9(7) . . . . ?
C3 Fe1 C1 C6 163.8(6) . . . . ?
C13 Fe1 C1 C6 -71.7(10) . . . . ?
C5 Fe1 C1 C6 -116.5(7) . . . . ?
C15 Fe1 C1 C6 7.1(7) . . . . ?
C4 Fe1 C1 C6 -153.0(7) . . . . ?
C12 Fe1 C1 C6 81.5(15) . . . . ?
C11 Fe1 C1 C6 47.7(7) . . . . ?
C2 Fe1 C1 C6 125.4(7) . . . . ?
C5 C1 C2 C3 0.8(8) . . . . ?
C6 C1 C2 C3 -176.7(7) . . . . ?
Fe1 C1 C2 C3 -58.3(5) . . . . ?
C5 C1 C2 P1 -172.1(6) . . . . ?
C6 C1 C2 P1 10.4(12) . . . . ?
Fe1 C1 C2 P1 128.8(7) . . . . ?
C5 C1 C2 Fe1 59.1(5) . . . . ?
C6 C1 C2 Fe1 -118.4(8) . . . . ?
C27 P1 C2 C3 -38.5(7) . . . . ?
C21 P1 C2 C3 66.0(7) . . . . ?
Ru P1 C2 C3 -161.8(5) . . . . ?
C27 P1 C2 C1 133.7(7) . . . . ?
C21 P1 C2 C1 -121.8(7) . . . . ?
Ru P1 C2 C1 10.4(9) . . . . ?
C27 P1 C2 Fe1 -125.0(5) . . . . ?
C21 P1 C2 Fe1 -20.5(6) . . . . ?
Ru P1 C2 Fe1 111.7(5) . . . . ?
C14 Fe1 C2 C3 164.0(7) . . . . ?
C13 Fe1 C2 C3 -35.9(12) . . . . ?
C5 Fe1 C2 C3 80.2(5) . . . . ?
C15 Fe1 C2 C3 -158.3(5) . . . . ?
C4 Fe1 C2 C3 37.2(5) . . . . ?
C12 Fe1 C2 C3 -73.6(6) . . . . ?
C11 Fe1 C2 C3 -115.5(5) . . . . ?
C1 Fe1 C2 C3 118.2(6) . . . . ?
C14 Fe1 C2 C1 45.8(9) . . . . ?
C3 Fe1 C2 C1 -118.2(6) . . . . ?
C13 Fe1 C2 C1 -154.2(10) . . . . ?
C5 Fe1 C2 C1 -38.0(4) . . . . ?
C15 Fe1 C2 C1 83.4(5) . . . . ?
C4 Fe1 C2 C1 -81.0(5) . . . . ?
C12 Fe1 C2 C1 168.1(5) . . . . ?
C11 Fe1 C2 C1 126.2(5) . . . . ?
C14 Fe1 C2 P1 -85.0(9) . . . . ?
C3 Fe1 C2 P1 111.0(7) . . . . ?
C13 Fe1 C2 P1 75.0(13) . . . . ?
C5 Fe1 C2 P1 -168.8(6) . . . . ?
C15 Fe1 C2 P1 -47.3(7) . . . . ?
C4 Fe1 C2 P1 148.2(6) . . . . ?
C12 Fe1 C2 P1 37.3(7) . . . . ?
C11 Fe1 C2 P1 -4.5(7) . . . . ?
C1 Fe1 C2 P1 -130.8(7) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
P1 C2 C3 C4 172.3(6) . . . . ?
Fe1 C2 C3 C4 -60.5(6) . . . . ?
C1 C2 C3 Fe1 58.7(5) . . . . ?
P1 C2 C3 Fe1 -127.2(5) . . . . ?
C14 Fe1 C3 C4 -43.0(12) . . . . ?
C13 Fe1 C3 C4 -73.2(6) . . . . ?
C5 Fe1 C3 C4 36.5(5) . . . . ?
C15 Fe1 C3 C4 174.9(8) . . . . ?
C12 Fe1 C3 C4 -114.0(6) . . . . ?
C11 Fe1 C3 C4 -154.7(5) . . . . ?
C1 Fe1 C3 C4 80.2(5) . . . . ?
C2 Fe1 C3 C4 119.3(7) . . . . ?
C14 Fe1 C3 C2 -162.3(9) . . . . ?
C13 Fe1 C3 C2 167.6(5) . . . . ?
C5 Fe1 C3 C2 -82.8(5) . . . . ?
C15 Fe1 C3 C2 55.6(11) . . . . ?
C4 Fe1 C3 C2 -119.3(7) . . . . ?
C12 Fe1 C3 C2 126.7(5) . . . . ?
C11 Fe1 C3 C2 86.0(5) . . . . ?
C1 Fe1 C3 C2 -39.0(4) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
Fe1 C3 C4 C5 -58.2(7) . . . . ?
C2 C3 C4 Fe1 60.3(6) . . . . ?
C14 Fe1 C4 C5 -75.8(6) . . . . ?
C3 Fe1 C4 C5 120.8(7) . . . . ?
C13 Fe1 C4 C5 -115.1(6) . . . . ?
C15 Fe1 C4 C5 -53.2(13) . . . . ?
C12 Fe1 C4 C5 -155.5(5) . . . . ?
C11 Fe1 C4 C5 177.9(6) . . . . ?
C1 Fe1 C4 C5 37.2(4) . . . . ?
C2 Fe1 C4 C5 82.6(5) . . . . ?
C14 Fe1 C4 C3 163.4(6) . . . . ?
C13 Fe1 C4 C3 124.1(6) . . . . ?
C5 Fe1 C4 C3 -120.8(7) . . . . ?
C15 Fe1 C4 C3 -174.0(10) . . . . ?
C12 Fe1 C4 C3 83.7(6) . . . . ?
C11 Fe1 C4 C3 57.0(9) . . . . ?
C1 Fe1 C4 C3 -83.7(5) . . . . ?
C2 Fe1 C4 C3 -38.2(5) . . . . ?
C3 C4 C5 C1 -1.6(10) . . . . ?
Fe1 C4 C5 C1 -59.6(6) . . . . ?
C3 C4 C5 Fe1 58.0(6) . . . . ?
C2 C1 C5 C4 0.4(9) . . . . ?
C6 C1 C5 C4 178.2(7) . . . . ?
Fe1 C1 C5 C4 59.7(6) . . . . ?
C2 C1 C5 Fe1 -59.2(5) . . . . ?
C6 C1 C5 Fe1 118.5(7) . . . . ?
C14 Fe1 C5 C4 122.3(6) . . . . ?
C3 Fe1 C5 C4 -36.7(5) . . . . ?
C13 Fe1 C5 C4 80.6(6) . . . . ?
C15 Fe1 C5 C4 161.3(5) . . . . ?
C12 Fe1 C5 C4 50.5(10) . . . . ?
C11 Fe1 C5 C4 -176.4(11) . . . . ?
C1 Fe1 C5 C4 -120.6(7) . . . . ?
C2 Fe1 C5 C4 -81.3(5) . . . . ?
C14 Fe1 C5 C1 -117.1(5) . . . . ?
C3 Fe1 C5 C1 83.9(5) . . . . ?
C13 Fe1 C5 C1 -158.8(5) . . . . ?
C15 Fe1 C5 C1 -78.1(6) . . . . ?
C4 Fe1 C5 C1 120.6(7) . . . . ?
C12 Fe1 C5 C1 171.1(7) . . . . ?
C11 Fe1 C5 C1 -55.8(14) . . . . ?
C2 Fe1 C5 C1 39.3(4) . . . . ?
C5 C1 C6 C10 -47.6(10) . . . . ?
C2 C1 C6 C10 129.6(8) . . . . ?
Fe1 C1 C6 C10 38.4(9) . . . . ?
C5 C1 C6 C7 130.2(8) . . . . ?
C2 C1 C6 C7 -52.6(11) . . . . ?
Fe1 C1 C6 C7 -143.8(6) . . . . ?
C5 C1 C6 Fe2 40.8(10) . . . . ?
C2 C1 C6 Fe2 -142.1(6) . . . . ?
Fe1 C1 C6 Fe2 126.8(5) . . . . ?
C9 Fe2 C6 C10 -37.1(5) . . . . ?
C8 Fe2 C6 C10 -81.0(5) . . . . ?
C19 Fe2 C6 C10 19.1(11) . . . . ?
C20 Fe2 C6 C10 66.3(6) . . . . ?
C18 Fe2 C6 C10 -156.0(9) . . . . ?
C7 Fe2 C6 C10 -121.6(6) . . . . ?
C16 Fe2 C6 C10 111.4(5) . . . . ?
C17 Fe2 C6 C10 156.0(5) . . . . ?
C9 Fe2 C6 C7 84.5(5) . . . . ?
C8 Fe2 C6 C7 40.6(4) . . . . ?
C19 Fe2 C6 C7 140.7(8) . . . . ?
C20 Fe2 C6 C7 -172.1(4) . . . . ?
C18 Fe2 C6 C7 -34.4(11) . . . . ?
C16 Fe2 C6 C7 -127.0(4) . . . . ?
C17 Fe2 C6 C7 -82.4(5) . . . . ?
C10 Fe2 C6 C7 121.6(6) . . . . ?
C9 Fe2 C6 C1 -154.7(7) . . . . ?
C8 Fe2 C6 C1 161.4(7) . . . . ?
C19 Fe2 C6 C1 -98.5(10) . . . . ?
C20 Fe2 C6 C1 -51.3(8) . . . . ?
C18 Fe2 C6 C1 86.5(11) . . . . ?
C7 Fe2 C6 C1 120.8(8) . . . . ?
C16 Fe2 C6 C1 -6.2(7) . . . . ?
C17 Fe2 C6 C1 38.5(8) . . . . ?
C10 Fe2 C6 C1 -117.6(8) . . . . ?
C10 C6 C7 C8 -4.0(8) . . . . ?
C1 C6 C7 C8 177.9(6) . . . . ?
Fe2 C6 C7 C8 -60.7(5) . . . . ?
C10 C6 C7 P2 -167.4(5) . . . . ?
C1 C6 C7 P2 14.5(10) . . . . ?
Fe2 C6 C7 P2 135.9(6) . . . . ?
C10 C6 C7 Fe2 56.7(5) . . . . ?
C1 C6 C7 Fe2 -121.4(7) . . . . ?
C33 P2 C7 C6 -176.0(6) . . . . ?
C39 P2 C7 C6 -66.9(7) . . . . ?
Ru P2 C7 C6 63.9(6) . . . . ?
C33 P2 C7 C8 23.9(7) . . . . ?
C39 P2 C7 C8 132.9(6) . . . . ?
Ru P2 C7 C8 -96.2(6) . . . . ?
C33 P2 C7 Fe2 -72.1(6) . . . . ?
C39 P2 C7 Fe2 36.9(7) . . . . ?
Ru P2 C7 Fe2 167.8(4) . . . . ?
C9 Fe2 C7 C6 -78.1(5) . . . . ?
C8 Fe2 C7 C6 -115.1(6) . . . . ?
C19 Fe2 C7 C6 -150.1(7) . . . . ?
C20 Fe2 C7 C6 28.4(15) . . . . ?
C18 Fe2 C7 C6 167.2(5) . . . . ?
C16 Fe2 C7 C6 79.2(5) . . . . ?
C17 Fe2 C7 C6 122.4(5) . . . . ?
C10 Fe2 C7 C6 -35.9(4) . . . . ?
C9 Fe2 C7 C8 37.0(5) . . . . ?
C19 Fe2 C7 C8 -35.0(9) . . . . ?
C20 Fe2 C7 C8 143.5(14) . . . . ?
C18 Fe2 C7 C8 -77.7(6) . . . . ?
C16 Fe2 C7 C8 -165.8(5) . . . . ?
C17 Fe2 C7 C8 -122.6(5) . . . . ?
C10 Fe2 C7 C8 79.1(5) . . . . ?
C6 Fe2 C7 C8 115.1(6) . . . . ?
C9 Fe2 C7 P2 156.4(7) . . . . ?
C8 Fe2 C7 P2 119.4(8) . . . . ?
C19 Fe2 C7 P2 84.4(9) . . . . ?
C20 Fe2 C7 P2 -97.1(15) . . . . ?
C18 Fe2 C7 P2 41.7(7) . . . . ?
C16 Fe2 C7 P2 -46.4(8) . . . . ?
C17 Fe2 C7 P2 -3.2(7) . . . . ?
C10 Fe2 C7 P2 -161.4(7) . . . . ?
C6 Fe2 C7 P2 -125.5(7) . . . . ?
C6 C7 C8 C9 3.6(8) . . . . ?
P2 C7 C8 C9 167.4(6) . . . . ?
Fe2 C7 C8 C9 -59.3(6) . . . . ?
C6 C7 C8 Fe2 62.9(5) . . . . ?
P2 C7 C8 Fe2 -133.3(6) . . . . ?
C19 Fe2 C8 C9 -77.1(6) . . . . ?
C20 Fe2 C8 C9 -45.3(9) . . . . ?
C18 Fe2 C8 C9 -119.4(6) . . . . ?
C7 Fe2 C8 C9 119.7(7) . . . . ?
C16 Fe2 C8 C9 -176.0(14) . . . . ?
C17 Fe2 C8 C9 -157.4(5) . . . . ?
C10 Fe2 C8 C9 36.6(5) . . . . ?
C6 Fe2 C8 C9 80.0(5) . . . . ?
C9 Fe2 C8 C7 -119.7(7) . . . . ?
C19 Fe2 C8 C7 163.2(5) . . . . ?
C20 Fe2 C8 C7 -165.0(6) . . . . ?
C18 Fe2 C8 C7 120.9(5) . . . . ?
C16 Fe2 C8 C7 64.3(17) . . . . ?
C17 Fe2 C8 C7 82.9(6) . . . . ?
C10 Fe2 C8 C7 -83.1(5) . . . . ?
C6 Fe2 C8 C7 -39.7(4) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
Fe2 C8 C9 C10 -61.4(6) . . . . ?
C7 C8 C9 Fe2 59.6(5) . . . . ?
C8 Fe2 C9 C10 119.7(7) . . . . ?
C19 Fe2 C9 C10 -124.6(5) . . . . ?
C20 Fe2 C9 C10 -84.5(5) . . . . ?
C18 Fe2 C9 C10 -162.1(5) . . . . ?
C7 Fe2 C9 C10 81.6(5) . . . . ?
C16 Fe2 C9 C10 -62.0(8) . . . . ?
C17 Fe2 C9 C10 -174.9(8) . . . . ?
C6 Fe2 C9 C10 37.8(4) . . . . ?
C19 Fe2 C9 C8 115.8(5) . . . . ?
C20 Fe2 C9 C8 155.8(5) . . . . ?
C18 Fe2 C9 C8 78.3(6) . . . . ?
C7 Fe2 C9 C8 -38.0(5) . . . . ?
C16 Fe2 C9 C8 178.3(6) . . . . ?
C17 Fe2 C9 C8 65.4(11) . . . . ?
C10 Fe2 C9 C8 -119.7(7) . . . . ?
C6 Fe2 C9 C8 -81.9(5) . . . . ?
C8 C9 C10 C6 -0.7(9) . . . . ?
Fe2 C9 C10 C6 -60.9(5) . . . . ?
C8 C9 C10 Fe2 60.2(6) . . . . ?
C7 C6 C10 C9 3.0(8) . . . . ?
C1 C6 C10 C9 -178.8(7) . . . . ?
Fe2 C6 C10 C9 59.2(6) . . . . ?
C7 C6 C10 Fe2 -56.2(5) . . . . ?
C1 C6 C10 Fe2 122.0(7) . . . . ?
C8 Fe2 C10 C9 -37.5(5) . . . . ?
C19 Fe2 C10 C9 68.9(6) . . . . ?
C20 Fe2 C10 C9 109.9(5) . . . . ?
C18 Fe2 C10 C9 41.4(10) . . . . ?
C7 Fe2 C10 C9 -82.4(5) . . . . ?
C16 Fe2 C10 C9 149.8(5) . . . . ?
C17 Fe2 C10 C9 175.2(8) . . . . ?
C6 Fe2 C10 C9 -118.9(7) . . . . ?
C9 Fe2 C10 C6 118.9(7) . . . . ?
C8 Fe2 C10 C6 81.3(5) . . . . ?
C19 Fe2 C10 C6 -172.2(4) . . . . ?
C20 Fe2 C10 C6 -131.3(5) . . . . ?
C18 Fe2 C10 C6 160.2(7) . . . . ?
C7 Fe2 C10 C6 36.4(4) . . . . ?
C16 Fe2 C10 C6 -91.3(5) . . . . ?
C17 Fe2 C10 C6 -66.0(10) . . . . ?
C14 Fe1 C11 C12 -81.1(2) . . . . ?
C3 Fe1 C11 C12 78.2(5) . . . . ?
C13 Fe1 C11 C12 -37.48(14) . . . . ?
C5 Fe1 C11 C12 -147.3(13) . . . . ?
C15 Fe1 C11 C12 -118.94(17) . . . . ?
C4 Fe1 C11 C12 38.2(8) . . . . ?
C1 Fe1 C11 C12 168.1(5) . . . . ?
C2 Fe1 C11 C12 123.3(4) . . . . ?
C14 Fe1 C11 C15 37.83(14) . . . . ?
C3 Fe1 C11 C15 -162.8(5) . . . . ?
C13 Fe1 C11 C15 81.5(2) . . . . ?
C5 Fe1 C11 C15 -28.4(13) . . . . ?
C4 Fe1 C11 C15 157.1(8) . . . . ?
C12 Fe1 C11 C15 118.94(17) . . . . ?
C1 Fe1 C11 C15 -73.0(4) . . . . ?
C2 Fe1 C11 C15 -117.7(4) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
Fe1 C11 C12 C13 59.6(3) . . . . ?
C15 C11 C12 Fe1 -59.6(3) . . . . ?
C14 Fe1 C12 C13 -37.85(13) . . . . ?
C3 Fe1 C12 C13 121.1(4) . . . . ?
C5 Fe1 C12 C13 44.1(7) . . . . ?
C15 Fe1 C12 C13 -81.5(2) . . . . ?
C4 Fe1 C12 C13 78.7(4) . . . . ?
C11 Fe1 C12 C13 -118.92(17) . . . . ?
C1 Fe1 C12 C13 -161.2(15) . . . . ?
C2 Fe1 C12 C13 162.9(5) . . . . ?
C14 Fe1 C12 C11 81.1(2) . . . . ?
C3 Fe1 C12 C11 -120.0(4) . . . . ?
C13 Fe1 C12 C11 118.92(17) . . . . ?
C5 Fe1 C12 C11 163.1(7) . . . . ?
C15 Fe1 C12 C11 37.45(13) . . . . ?
C4 Fe1 C12 C11 -162.4(4) . . . . ?
C1 Fe1 C12 C11 -42.3(14) . . . . ?
C2 Fe1 C12 C11 -78.2(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
Fe1 C12 C13 C14 60.1(3) . . . . ?
C11 C12 C13 Fe1 -60.1(3) . . . . ?
C14 Fe1 C13 C12 118.49(16) . . . . ?
C3 Fe1 C13 C12 -77.4(4) . . . . ?
C5 Fe1 C13 C12 -158.3(4) . . . . ?
C15 Fe1 C13 C12 80.60(18) . . . . ?
C4 Fe1 C13 C12 -117.2(4) . . . . ?
C11 Fe1 C13 C12 37.32(13) . . . . ?
C1 Fe1 C13 C12 170.4(7) . . . . ?
C2 Fe1 C13 C12 -49.7(10) . . . . ?
C3 Fe1 C13 C14 164.1(4) . . . . ?
C5 Fe1 C13 C14 83.2(4) . . . . ?
C15 Fe1 C13 C14 -37.90(13) . . . . ?
C4 Fe1 C13 C14 124.3(4) . . . . ?
C12 Fe1 C13 C14 -118.49(16) . . . . ?
C11 Fe1 C13 C14 -81.2(2) . . . . ?
C1 Fe1 C13 C14 51.9(7) . . . . ?
C2 Fe1 C13 C14 -168.2(10) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
Fe1 C13 C14 C15 60.8(3) . . . . ?
C12 C13 C14 Fe1 -60.8(3) . . . . ?
C3 Fe1 C14 C15 -159.1(10) . . . . ?
C13 Fe1 C14 C15 -118.26(17) . . . . ?
C5 Fe1 C14 C15 128.4(4) . . . . ?
C4 Fe1 C14 C15 169.0(5) . . . . ?
C12 Fe1 C14 C15 -80.66(18) . . . . ?
C11 Fe1 C14 C15 -37.56(13) . . . . ?
C1 Fe1 C14 C15 86.2(4) . . . . ?
C2 Fe1 C14 C15 52.3(8) . . . . ?
C3 Fe1 C14 C13 -40.9(9) . . . . ?
C5 Fe1 C14 C13 -113.3(4) . . . . ?
C15 Fe1 C14 C13 118.26(17) . . . . ?
C4 Fe1 C14 C13 -72.7(5) . . . . ?
C12 Fe1 C14 C13 37.60(14) . . . . ?
C11 Fe1 C14 C13 80.7(2) . . . . ?
C1 Fe1 C14 C13 -155.6(4) . . . . ?
C2 Fe1 C14 C13 170.6(8) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
Fe1 C14 C15 C11 60.8(3) . . . . ?
C13 C14 C15 Fe1 -60.8(3) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
Fe1 C11 C15 C14 -60.0(3) . . . . ?
C12 C11 C15 Fe1 60.0(3) . . . . ?
C3 Fe1 C15 C14 160.5(10) . . . . ?
C13 Fe1 C15 C14 37.91(12) . . . . ?
C5 Fe1 C15 C14 -70.1(4) . . . . ?
C4 Fe1 C15 C14 -29.9(11) . . . . ?
C12 Fe1 C15 C14 81.2(2) . . . . ?
C11 Fe1 C15 C14 118.53(19) . . . . ?
C1 Fe1 C15 C14 -113.1(4) . . . . ?
C2 Fe1 C15 C14 -158.5(4) . . . . ?
C14 Fe1 C15 C11 -118.53(19) . . . . ?
C3 Fe1 C15 C11 41.9(10) . . . . ?
C13 Fe1 C15 C11 -80.6(2) . . . . ?
C5 Fe1 C15 C11 171.3(4) . . . . ?
C4 Fe1 C15 C11 -148.5(11) . . . . ?
C12 Fe1 C15 C11 -37.31(12) . . . . ?
C1 Fe1 C15 C11 128.4(4) . . . . ?
C2 Fe1 C15 C11 83.0(4) . . . . ?
C9 Fe2 C16 C20 -32.8(7) . . . . ?
C8 Fe2 C16 C20 141.8(16) . . . . ?
C19 Fe2 C16 C20 37.88(11) . . . . ?
C18 Fe2 C16 C20 81.66(18) . . . . ?
C7 Fe2 C16 C20 -164.1(4) . . . . ?
C17 Fe2 C16 C20 119.13(15) . . . . ?
C10 Fe2 C16 C20 -74.2(4) . . . . ?
C6 Fe2 C16 C20 -119.3(3) . . . . ?
C9 Fe2 C16 C17 -151.9(7) . . . . ?
C8 Fe2 C16 C17 22.7(16) . . . . ?
C19 Fe2 C16 C17 -81.25(17) . . . . ?
C20 Fe2 C16 C17 -119.13(16) . . . . ?
C18 Fe2 C16 C17 -37.47(11) . . . . ?
C7 Fe2 C16 C17 76.8(4) . . . . ?
C10 Fe2 C16 C17 166.7(4) . . . . ?
C6 Fe2 C16 C17 121.6(3) . . . . ?
C20 C16 C17 C18 0.0 . . . . ?
Fe2 C16 C17 C18 59.3(3) . . . . ?
C20 C16 C17 Fe2 -59.3(3) . . . . ?
C9 Fe2 C17 C16 136.4(10) . . . . ?
C8 Fe2 C17 C16 -174.3(4) . . . . ?
C19 Fe2 C17 C16 81.37(18) . . . . ?
C20 Fe2 C17 C16 37.55(11) . . . . ?
C18 Fe2 C17 C16 119.19(16) . . . . ?
C7 Fe2 C17 C16 -128.2(3) . . . . ?
C10 Fe2 C17 C16 -34.3(8) . . . . ?
C6 Fe2 C17 C16 -83.3(4) . . . . ?
C9 Fe2 C17 C18 17.2(10) . . . . ?
C8 Fe2 C17 C18 66.6(4) . . . . ?
C19 Fe2 C17 C18 -37.81(11) . . . . ?
C20 Fe2 C17 C18 -81.64(18) . . . . ?
C7 Fe2 C17 C18 112.6(3) . . . . ?
C16 Fe2 C17 C18 -119.19(16) . . . . ?
C10 Fe2 C17 C18 -153.5(9) . . . . ?
C6 Fe2 C17 C18 157.6(4) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
Fe2 C17 C18 C19 59.6(3) . . . . ?
C16 C17 C18 Fe2 -59.6(3) . . . . ?
C9 Fe2 C18 C19 67.7(4) . . . . ?
C8 Fe2 C18 C19 109.0(4) . . . . ?
C20 Fe2 C18 C19 -37.93(11) . . . . ?
C7 Fe2 C18 C19 151.4(4) . . . . ?
C16 Fe2 C18 C19 -81.47(18) . . . . ?
C17 Fe2 C18 C19 -118.83(16) . . . . ?
C10 Fe2 C18 C19 38.4(8) . . . . ?
C6 Fe2 C18 C19 177.3(9) . . . . ?
C9 Fe2 C18 C17 -173.5(4) . . . . ?
C8 Fe2 C18 C17 -132.2(4) . . . . ?
C19 Fe2 C18 C17 118.83(16) . . . . ?
C20 Fe2 C18 C17 80.90(17) . . . . ?
C7 Fe2 C18 C17 -89.7(3) . . . . ?
C16 Fe2 C18 C17 37.36(11) . . . . ?
C10 Fe2 C18 C17 157.2(9) . . . . ?
C6 Fe2 C18 C17 -63.9(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
Fe2 C18 C19 C20 60.3(3) . . . . ?
C17 C18 C19 Fe2 -60.3(3) . . . . ?
C9 Fe2 C19 C18 -126.6(4) . . . . ?
C8 Fe2 C19 C18 -86.7(4) . . . . ?
C20 Fe2 C19 C18 118.55(15) . . . . ?
C7 Fe2 C19 C18 -62.0(6) . . . . ?
C16 Fe2 C19 C18 80.90(17) . . . . ?
C17 Fe2 C19 C18 37.57(11) . . . . ?
C10 Fe2 C19 C18 -163.5(4) . . . . ?
C6 Fe2 C19 C18 -177.5(9) . . . . ?
C9 Fe2 C19 C20 114.9(4) . . . . ?
C8 Fe2 C19 C20 154.7(4) . . . . ?
C18 Fe2 C19 C20 -118.55(15) . . . . ?
C7 Fe2 C19 C20 179.5(7) . . . . ?
C16 Fe2 C19 C20 -37.65(11) . . . . ?
C17 Fe2 C19 C20 -80.98(18) . . . . ?
C10 Fe2 C19 C20 78.0(4) . . . . ?
C6 Fe2 C19 C20 64.0(8) . . . . ?
C17 C16 C20 C19 0.0 . . . . ?
Fe2 C16 C20 C19 -59.8(3) . . . . ?
C17 C16 C20 Fe2 59.8(3) . . . . ?
C18 C19 C20 C16 0.0 . . . . ?
Fe2 C19 C20 C16 60.4(2) . . . . ?
C18 C19 C20 Fe2 -60.4(2) . . . . ?
C9 Fe2 C20 C16 163.4(4) . . . . ?
C8 Fe2 C20 C16 -166.3(7) . . . . ?
C19 Fe2 C20 C16 -118.74(15) . . . . ?
C18 Fe2 C20 C16 -80.85(17) . . . . ?
C7 Fe2 C20 C16 62.3(13) . . . . ?
C17 Fe2 C20 C16 -37.38(11) . . . . ?
C10 Fe2 C20 C16 122.7(4) . . . . ?
C6 Fe2 C20 C16 85.3(4) . . . . ?
C9 Fe2 C20 C19 -77.9(4) . . . . ?
C8 Fe2 C20 C19 -47.6(7) . . . . ?
C18 Fe2 C20 C19 37.89(11) . . . . ?
C7 Fe2 C20 C19 -179.0(14) . . . . ?
C16 Fe2 C20 C19 118.74(15) . . . . ?
C17 Fe2 C20 C19 81.36(17) . . . . ?
C10 Fe2 C20 C19 -118.5(4) . . . . ?
C6 Fe2 C20 C19 -156.0(4) . . . . ?
C2 P1 C21 C22 -63.4(4) . . . . ?
C27 P1 C21 C22 40.9(3) . . . . ?
Ru P1 C21 C22 158.3(2) . . . . ?
C2 P1 C21 C26 116.7(4) . . . . ?
C27 P1 C21 C26 -139.0(3) . . . . ?
Ru P1 C21 C26 -21.6(3) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
P1 C21 C22 C23 -179.9(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P1 C21 C26 C25 179.9(4) . . . . ?
C2 P1 C27 C32 143.5(4) . . . . ?
C21 P1 C27 C32 35.3(4) . . . . ?
Ru P1 C27 C32 -84.0(3) . . . . ?
C2 P1 C27 C28 -42.2(4) . . . . ?
C21 P1 C27 C28 -150.4(3) . . . . ?
Ru P1 C27 C28 90.2(3) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
P1 C27 C28 C29 -174.3(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
P1 C27 C32 C31 174.2(5) . . . . ?
C7 P2 C33 C34 91.7(4) . . . . ?
C39 P2 C33 C34 -21.6(5) . . . . ?
Ru P2 C33 C34 -147.5(3) . . . . ?
C7 P2 C33 C38 -79.2(4) . . . . ?
C39 P2 C33 C38 167.5(4) . . . . ?
Ru P2 C33 C38 41.6(4) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
P2 C33 C34 C35 -170.8(5) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
P2 C33 C38 C37 170.9(5) . . . . ?
C7 P2 C39 C40 14.8(4) . . . . ?
C33 P2 C39 C40 119.1(4) . . . . ?
Ru P2 C39 C40 -115.9(3) . . . . ?
C7 P2 C39 C44 -169.4(4) . . . . ?
C33 P2 C39 C44 -65.1(4) . . . . ?
Ru P2 C39 C44 59.9(3) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
P2 C39 C40 C41 175.8(4) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
P2 C39 C44 C43 -175.9(4) . . . . ?
C48 Ru C45 C46 65.85(17) . . . . ?
C47 Ru C45 C46 29.39(9) . . . . ?
C49 Ru C45 C46 102.13(19) . . . . ?
C50 Ru C45 C46 131.29(15) . . . . ?
P2 Ru C45 C46 172.9(5) . . . . ?
P1 Ru C45 C46 -21.5(5) . . . . ?
Cl Ru C45 C46 -104.1(5) . . . . ?
C48 Ru C45 C50 -65.45(16) . . . . ?
C47 Ru C45 C50 -101.90(19) . . . . ?
C49 Ru C45 C50 -29.16(9) . . . . ?
C46 Ru C45 C50 -131.29(15) . . . . ?
P2 Ru C45 C50 41.6(5) . . . . ?
P1 Ru C45 C50 -152.8(5) . . . . ?
Cl Ru C45 C50 124.6(5) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
Ru C45 C46 C47 -55.7(3) . . . . ?
C50 C45 C46 Ru 55.7(3) . . . . ?
C48 Ru C46 C45 -101.06(16) . . . . ?
C47 Ru C46 C45 -130.86(12) . . . . ?
C49 Ru C46 C45 -64.63(18) . . . . ?
C50 Ru C46 C45 -28.87(11) . . . . ?
P2 Ru C46 C45 -18.4(14) . . . . ?
P1 Ru C46 C45 165.7(4) . . . . ?
Cl Ru C46 C45 76.7(4) . . . . ?
C48 Ru C46 C47 29.81(10) . . . . ?
C49 Ru C46 C47 66.2(2) . . . . ?
C50 Ru C46 C47 101.99(19) . . . . ?
C45 Ru C46 C47 130.86(12) . . . . ?
P2 Ru C46 C47 112.5(14) . . . . ?
P1 Ru C46 C47 -63.4(4) . . . . ?
Cl Ru C46 C47 -152.4(4) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
Ru C46 C47 C48 -56.8(2) . . . . ?
C45 C46 C47 Ru 56.8(2) . . . . ?
C48 Ru C47 C46 -130.28(13) . . . . ?
C49 Ru C47 C46 -100.52(19) . . . . ?
C50 Ru C47 C46 -64.55(19) . . . . ?
C45 Ru C47 C46 -29.06(9) . . . . ?
P2 Ru C47 C46 -147.5(6) . . . . ?
P1 Ru C47 C46 120.9(4) . . . . ?
Cl Ru C47 C46 34.8(4) . . . . ?
C49 Ru C47 C48 29.76(10) . . . . ?
C46 Ru C47 C48 130.28(13) . . . . ?
C50 Ru C47 C48 65.73(17) . . . . ?
C45 Ru C47 C48 101.22(15) . . . . ?
P2 Ru C47 C48 -17.2(6) . . . . ?
P1 Ru C47 C48 -108.8(4) . . . . ?
Cl Ru C47 C48 165.1(4) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
Ru C47 C48 C49 -57.6(3) . . . . ?
C46 C47 C48 Ru 57.6(3) . . . . ?
C47 Ru C48 C49 130.11(14) . . . . ?
C46 Ru C48 C49 100.58(18) . . . . ?
C50 Ru C48 C49 29.32(8) . . . . ?
C45 Ru C48 C49 64.87(16) . . . . ?
P2 Ru C48 C49 -59.8(4) . . . . ?
P1 Ru C48 C49 -156.0(4) . . . . ?
Cl Ru C48 C49 94.4(12) . . . . ?
C49 Ru C48 C47 -130.11(14) . . . . ?
C46 Ru C48 C47 -29.54(8) . . . . ?
C50 Ru C48 C47 -100.80(18) . . . . ?
C45 Ru C48 C47 -65.24(16) . . . . ?
P2 Ru C48 C47 170.1(4) . . . . ?
P1 Ru C48 C47 73.9(4) . . . . ?
Cl Ru C48 C47 -35.8(12) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
Ru C48 C49 C50 -57.4(3) . . . . ?
C47 C48 C49 Ru 57.4(3) . . . . ?
C48 Ru C49 C50 130.52(13) . . . . ?
C47 Ru C49 C50 100.67(19) . . . . ?
C46 Ru C49 C50 64.47(19) . . . . ?
C45 Ru C49 C50 28.92(10) . . . . ?
P2 Ru C49 C50 -102.5(5) . . . . ?
P1 Ru C49 C50 163.0(5) . . . . ?
Cl Ru C49 C50 -15.4(6) . . . . ?
C47 Ru C49 C48 -29.84(11) . . . . ?
C46 Ru C49 C48 -66.05(18) . . . . ?
C50 Ru C49 C48 -130.52(13) . . . . ?
C45 Ru C49 C48 -101.60(16) . . . . ?
P2 Ru C49 C48 127.0(5) . . . . ?
P1 Ru C49 C48 32.4(4) . . . . ?
Cl Ru C49 C48 -146.0(6) . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
Ru C49 C50 C45 -56.3(2) . . . . ?
C48 C49 C50 Ru 56.3(2) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
Ru C45 C50 C49 55.4(3) . . . . ?
C46 C45 C50 Ru -55.4(3) . . . . ?
C48 Ru C50 C49 -29.66(10) . . . . ?
C47 Ru C50 C49 -66.2(2) . . . . ?
C46 Ru C50 C49 -102.17(19) . . . . ?
C45 Ru C50 C49 -131.11(13) . . . . ?
P2 Ru C50 C49 81.1(5) . . . . ?
P1 Ru C50 C49 -47.5(15) . . . . ?
Cl Ru C50 C49 169.9(4) . . . . ?
C48 Ru C50 C45 101.45(17) . . . . ?
C47 Ru C50 C45 64.94(18) . . . . ?
C49 Ru C50 C45 131.11(13) . . . . ?
C46 Ru C50 C45 28.95(11) . . . . ?
P2 Ru C50 C45 -147.7(5) . . . . ?
P1 Ru C50 C45 83.6(15) . . . . ?
Cl Ru C50 C45 -59.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        23.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.078

#===END