# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2009

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Petr Stepnicka'
_publ_contact_author_email       STEPNIC@NATUR.CUNI.CZ

_publ_section_title              
;
Preparation, coordination and catalytic use of planar-chiral
monocarboxylated dppf analogues
;
loop_
_publ_author_name
'Petr Stepnicka'
'Ivana Cisarova'
'Martin Lamac'

# Attachment 'B901262A_cif_data.cif'

data_ml264
_database_code_depnum_ccdc_archive 'CCDC 700753'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1',2-bis(diphenylphosphanyl)ferrrocene-1-carboxylic acid
;
_chemical_name_common            
"1',2-bis(diphenylphosphanyl)ferrrocene-1-carboxylic acid"
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H28 Fe O2 P2'
_chemical_formula_sum            'C35 H28 Fe O2 P2'
_chemical_formula_weight         598.36

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.0484(2)
_cell_length_b                   17.9216(3)
_cell_length_c                   8.8899(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.942(1)
_cell_angle_gamma                90.00
_cell_volume                     1433.86(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3393
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            22442
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3284
_reflns_number_gt                2721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'

_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^)+(0.0426P)^2^+0.6079P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom + difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3284
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.534(3) -0.0079(19) -0.002(4) 0.0247(5) Uani 0.25 1 d P . .
Fe2 Fe 0.464(3) 0.0076(19) 0.006(4) 0.0247(5) Uani 0.25 1 d P . .
P1 P 0.37868(5) 0.13315(3) -0.25450(5) 0.03641(13) Uani 1 1 d . . .
C1 C 0.3351(4) -0.0233(3) -0.1230(4) 0.0271(7) Uani 0.50 1 d P . .
C2 C 0.4244(7) 0.0283(4) -0.2051(10) 0.0233(13) Uani 0.50 1 d P . .
C3 C 0.5537(5) -0.0124(4) -0.2303(6) 0.0268(10) Uani 0.50 1 d P . .
H3 H 0.6327 0.0066 -0.2776 0.032 Uiso 0.50 1 d PR . .
C4 C 0.5453(5) -0.0857(2) -0.1725(4) 0.0342(8) Uani 0.50 1 d P . .
H4 H 0.6147 -0.1238 -0.1754 0.041 Uiso 0.50 1 d PR . .
C5 C 0.4099(7) -0.0919(4) -0.1072(6) 0.0316(11) Uani 0.50 1 d P . .
H5 H 0.3746 -0.1339 -0.0611 0.038 Uiso 0.50 1 d PR . .
C6 C 0.6194(7) -0.0424(5) 0.2056(10) 0.0271(13) Uani 0.50 1 d P . .
C7 C 0.5072(7) 0.0127(3) 0.2192(5) 0.0301(11) Uani 0.50 1 d P . .
H7 H 0.4210 0.0062 0.2664 0.036 Uiso 0.50 1 d PR . .
C8 C 0.5473(8) 0.0807(3) 0.1473(6) 0.0382(13) Uani 0.50 1 d P . .
H8 H 0.4940 0.1251 0.1374 0.046 Uiso 0.50 1 d PR . .
C9 C 0.6871(5) 0.0669(3) 0.0932(4) 0.0466(12) Uani 0.50 1 d P . .
H9 H 0.7420 0.1013 0.0437 0.056 Uiso 0.50 1 d PR . .
C10 C 0.7310(5) -0.0077(3) 0.1272(4) 0.0384(8) Uani 0.50 1 d P . .
H10 H 0.8179 -0.0302 0.1022 0.046 Uiso 0.50 1 d PR . .
O1 O 0.1196(2) 0.04725(14) -0.1021(3) 0.0390(5) Uani 0.50 1 d P . .
O2 O 0.1498(3) -0.06221(14) 0.0201(3) 0.0455(6) Uani 0.50 1 d P . .
H2 H 0.0518 -0.0498 0.0471 0.055 Uiso 0.50 1 d PR . .
C11 C 0.1925(4) -0.00943(19) -0.0675(4) 0.0317(7) Uani 0.50 1 d P . .
C12 C 0.26912(17) 0.12711(9) -0.4400(2) 0.0348(4) Uani 1 1 d . . .
C13 C 0.19516(18) 0.06295(10) -0.4941(2) 0.0401(4) Uani 1 1 d . . .
H13 H 0.2039 0.0194 -0.4371 0.048 Uiso 1 1 calc R . .
C14 C 0.1084(2) 0.06335(12) -0.6324(2) 0.0489(5) Uani 1 1 d . . .
H14 H 0.0600 0.0200 -0.6679 0.059 Uiso 1 1 calc R . .
C15 C 0.0937(2) 0.12788(13) -0.7174(3) 0.0525(5) Uani 1 1 d . . .
H15 H 0.0353 0.1281 -0.8098 0.063 Uiso 1 1 calc R . .
C16 C 0.1658(2) 0.19197(12) -0.6650(2) 0.0499(5) Uani 1 1 d . . .
H16 H 0.1559 0.2355 -0.7222 0.060 Uiso 1 1 calc R . .
C17 C 0.25276(19) 0.19185(10) -0.5276(2) 0.0432(4) Uani 1 1 d . . .
H17 H 0.3009 0.2354 -0.4932 0.052 Uiso 1 1 calc R . .
C18 C 0.56225(16) 0.15520(8) -0.31272(17) 0.0275(3) Uani 1 1 d . . .
C19 C 0.61504(17) 0.12506(9) -0.44139(18) 0.0310(3) Uani 1 1 d . . .
H19 H 0.5540 0.0942 -0.5049 0.037 Uiso 1 1 calc R . .
C20 C 0.75726(19) 0.14064(10) -0.4752(2) 0.0374(4) Uani 1 1 d . . .
H20 H 0.7912 0.1205 -0.5617 0.045 Uiso 1 1 calc R . .
C21 C 0.84966(19) 0.18608(10) -0.3813(2) 0.0410(4) Uani 1 1 d . . .
H21 H 0.9463 0.1954 -0.4029 0.049 Uiso 1 1 calc R . .
C22 C 0.7977(2) 0.21737(11) -0.2556(2) 0.0450(4) Uani 1 1 d . . .
H22 H 0.8589 0.2486 -0.1931 0.054 Uiso 1 1 calc R . .
C23 C 0.65420(19) 0.20252(10) -0.2219(2) 0.0387(4) Uani 1 1 d . . .
H23 H 0.6194 0.2245 -0.1376 0.046 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 0.0225(5) 0.0309(3) 0.0203(12) 0.0022(6) -0.0003(6) -0.0046(4)
Fe2 0.0225(5) 0.0309(3) 0.0203(12) 0.0022(6) -0.0003(6) -0.0046(4)
P1 0.0286(2) 0.0448(3) 0.0375(2) -0.01447(19) 0.01148(17) -0.00801(17)
C1 0.0200(18) 0.040(2) 0.0210(15) -0.0013(15) 0.0019(13) -0.0055(17)
C2 0.015(3) 0.034(4) 0.0223(19) 0.000(2) 0.008(3) -0.001(3)
C3 0.023(2) 0.035(2) 0.0228(17) 0.0011(13) 0.0060(19) 0.003(2)
C4 0.038(2) 0.0381(19) 0.0274(17) -0.0012(13) 0.0062(16) 0.0037(16)
C5 0.026(3) 0.042(3) 0.027(3) -0.005(2) 0.0040(17) -0.0089(19)
C6 0.021(4) 0.039(3) 0.0201(18) -0.003(2) -0.001(3) -0.004(3)
C7 0.034(3) 0.037(2) 0.0178(18) -0.0023(15) -0.002(2) -0.003(3)
C8 0.050(5) 0.033(2) 0.029(3) -0.003(2) -0.010(3) -0.006(3)
C9 0.054(3) 0.049(2) 0.032(2) 0.0145(18) -0.0166(18) -0.034(3)
C10 0.0233(19) 0.058(3) 0.0320(19) 0.0086(17) -0.0044(16) -0.0118(19)
O1 0.0261(11) 0.0499(14) 0.0425(14) 0.0021(11) 0.0101(10) 0.0009(10)
O2 0.0352(13) 0.0482(14) 0.0560(16) 0.0084(12) 0.0181(11) -0.0035(11)
C11 0.0259(16) 0.0404(18) 0.0290(16) -0.0004(13) 0.0030(14) -0.0069(14)
C12 0.0211(7) 0.0424(9) 0.0417(9) -0.0088(7) 0.0076(6) 0.0004(6)
C13 0.0311(8) 0.0407(9) 0.0480(10) -0.0098(8) 0.0013(7) 0.0023(7)
C14 0.0372(10) 0.0523(11) 0.0552(12) -0.0139(9) -0.0051(8) -0.0001(8)
C15 0.0334(9) 0.0730(14) 0.0496(12) -0.0037(10) -0.0032(8) 0.0044(9)
C16 0.0330(9) 0.0590(12) 0.0578(13) 0.0086(10) 0.0052(9) 0.0018(8)
C17 0.0296(8) 0.0435(10) 0.0571(12) -0.0034(8) 0.0077(8) -0.0039(7)
C18 0.0256(7) 0.0275(7) 0.0299(8) 0.0008(6) 0.0051(6) -0.0019(6)
C19 0.0305(8) 0.0343(8) 0.0282(8) -0.0021(6) 0.0025(6) -0.0032(6)
C20 0.0355(9) 0.0434(9) 0.0352(9) -0.0007(7) 0.0118(7) 0.0001(7)
C21 0.0278(8) 0.0523(10) 0.0434(10) 0.0052(8) 0.0065(7) -0.0081(7)
C22 0.0398(9) 0.0522(11) 0.0429(10) -0.0064(8) 0.0041(8) -0.0198(8)
C23 0.0407(9) 0.0389(9) 0.0380(9) -0.0113(7) 0.0114(7) -0.0119(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
Fe1 Fe2 0.04(7) 3_655 ?
Fe1 Fe1 0.67(5) 3_655 ?
Fe1 Fe2 0.6936(7) . ?
Fe1 C1 1.64(3) 3_655 ?
Fe1 C2 1.87(3) 3_655 ?
Fe1 C8 1.93(3) 3_655 ?
Fe1 C7 1.93(3) 3_655 ?
Fe1 C1 2.02(3) . ?
Fe1 C10 2.02(3) . ?
Fe1 C6 2.02(3) . ?
Fe1 C7 2.04(3) . ?
Fe1 C5 2.05(3) . ?
Fe2 Fe1 0.04(7) 3_655 ?
Fe2 Fe2 0.71(6) 3_655 ?
Fe2 C1 1.64(3) . ?
Fe2 C7 1.90(3) . ?
Fe2 C2 1.91(3) . ?
Fe2 C8 1.92(3) . ?
Fe2 C1 2.02(3) 3_655 ?
Fe2 C3 2.02(3) 3_655 ?
Fe2 C10 2.02(3) 3_655 ?
Fe2 C5 2.04(3) 3_655 ?
Fe2 C9 2.05(3) 3_655 ?
P1 C6 1.684(10) 3_655 ?
P1 C18 1.8333(15) . ?
P1 C12 1.8372(18) . ?
P1 C2 1.965(7) . ?
C1 C10 0.815(5) 3_655 ?
C1 C9 0.856(5) 3_655 ?
C1 C5 1.403(9) . ?
C1 C11 1.450(5) . ?
C1 C6 1.469(11) 3_655 ?
C1 C2 1.470(9) . ?
C1 C8 1.511(8) 3_655 ?
C1 Fe1 1.64(3) 3_655 ?
C1 Fe2 2.02(3) 3_655 ?
C2 C6 0.470(7) 3_655 ?
C2 C7 0.976(9) 3_655 ?
C2 C3 1.416(6) . ?
C2 C10 1.672(9) 3_655 ?
C2 Fe1 1.87(3) 3_655 ?
C2 Fe2 2.05(3) 3_655 ?
C3 C7 0.570(5) 3_655 ?
C3 C4 1.416(7) . ?
C3 Fe2 2.02(3) 3_655 ?
C3 Fe1 2.31(3) 3_655 ?
C3 H3 0.9300 . ?
C4 C8 0.895(7) 3_655 ?
C4 C5 1.414(5) . ?
C4 C7 1.440(7) 3_655 ?
C4 Fe2 2.05(3) 3_655 ?
C4 Fe1 2.44(3) 3_655 ?
C4 H4 0.9300 . ?
C5 C8 0.588(5) 3_655 ?
C5 C9 1.004(8) 3_655 ?
C5 Fe2 2.04(3) 3_655 ?
C5 Fe1 2.07(3) 3_655 ?
C5 H5 0.9300 . ?
C6 C2 0.470(7) 3_655 ?
C6 C10 1.427(10) . ?
C6 C7 1.429(7) . ?
C6 C1 1.469(11) 3_655 ?
C6 P1 1.684(10) 3_655 ?
C6 Fe2 2.05(3) 3_655 ?
C6 Fe1 2.35(3) 3_655 ?
C7 C3 0.570(5) 3_655 ?
C7 C2 0.976(9) 3_655 ?
C7 C4 1.440(7) 3_655 ?
C7 C8 1.440(8) . ?
C7 Fe1 1.93(3) 3_655 ?
C7 Fe2 2.07(3) 3_655 ?
C7 H7 0.9300 . ?
C8 C5 0.588(5) 3_655 ?
C8 C4 0.895(7) 3_655 ?
C8 C9 1.421(8) . ?
C8 C1 1.511(8) 3_655 ?
C8 Fe1 1.93(3) 3_655 ?
C8 Fe2 2.08(3) 3_655 ?
C8 H8 0.9300 . ?
C9 C1 0.856(5) 3_655 ?
C9 C5 1.004(8) 3_655 ?
C9 C10 1.420(6) . ?
C9 C11 1.534(7) 3_655 ?
C9 O2 1.873(6) 3_655 ?
C9 Fe2 2.05(3) 3_655 ?
C9 Fe1 2.33(3) 3_655 ?
C9 H9 0.9300 . ?
C10 C1 0.815(5) 3_655 ?
C10 C11 0.965(5) 3_655 ?
C10 O1 1.562(6) 3_655 ?
C10 C2 1.672(9) 3_655 ?
C10 Fe2 2.02(3) 3_655 ?
C10 H10 0.9300 . ?
O1 C11 1.233(4) . ?
O1 C10 1.562(6) 3_655 ?
O2 C11 1.309(4) . ?
O2 C9 1.873(6) 3_655 ?
O2 H2 0.9678 . ?
C11 C10 0.965(5) 3_655 ?
C11 C9 1.534(7) 3_655 ?
C11 Fe1 2.51(3) 3_655 ?
C12 C13 1.391(2) . ?
C12 C17 1.397(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.387(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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
Fe1 Fe1 Fe2 3(6) 3_655 . ?
Fe2 Fe1 C1 102(10) 3_655 3_655 ?
Fe1 Fe1 C1 115(6) 3_655 3_655 ?
Fe2 Fe1 C1 113.6(11) . 3_655 ?
Fe1 Fe1 C2 98(6) 3_655 3_655 ?
Fe2 Fe1 C2 94.7(9) . 3_655 ?
C1 Fe1 C2 49.0(9) 3_655 3_655 ?
Fe1 Fe1 C8 92(5) 3_655 3_655 ?
Fe2 Fe1 C8 92.7(8) . 3_655 ?
C1 Fe1 C8 152.2(19) 3_655 3_655 ?
C2 Fe1 C8 123.4(18) 3_655 3_655 ?
Fe1 Fe1 C7 89(5) 3_655 3_655 ?
Fe2 Fe1 C7 91.6(8) . 3_655 ?
C1 Fe1 C7 138.0(18) 3_655 3_655 ?
C2 Fe1 C7 166(2) 3_655 3_655 ?
C8 Fe1 C7 43.8(7) 3_655 3_655 ?
Fe1 Fe1 C1 47(5) 3_655 . ?
Fe2 Fe1 C1 48.8(9) . . ?
C1 Fe1 C1 162(2) 3_655 . ?
C2 Fe1 C1 125.2(16) 3_655 . ?
C8 Fe1 C1 45.0(7) 3_655 . ?
C7 Fe1 C1 52.5(8) 3_655 . ?
Fe1 Fe1 C10 137(6) 3_655 . ?
Fe2 Fe1 C10 134.6(10) . . ?
C1 Fe1 C10 22.8(4) 3_655 . ?
C2 Fe1 C10 50.7(8) 3_655 . ?
C8 Fe1 C10 129.3(16) 3_655 . ?
C7 Fe1 C10 129.3(16) 3_655 . ?
C1 Fe1 C10 172.0(19) . . ?
Fe1 Fe1 C6 111(6) 3_655 . ?
Fe2 Fe1 C6 107.7(8) . . ?
C1 Fe1 C6 45.9(8) 3_655 . ?
C2 Fe1 C6 13.2(3) 3_655 . ?
C8 Fe1 C6 119.3(17) 3_655 . ?
C7 Fe1 C6 156.1(18) 3_655 . ?
C1 Fe1 C6 133.1(16) . . ?
C10 Fe1 C6 41.4(6) . . ?
Fe1 Fe1 C7 72(5) 3_655 . ?
Fe2 Fe1 C7 69.0(8) . . ?
C1 Fe1 C7 55.6(10) 3_655 . ?
C2 Fe1 C7 28.5(6) 3_655 . ?
C8 Fe1 C7 134.1(17) 3_655 . ?
C7 Fe1 C7 160.6(15) 3_655 . ?
C1 Fe1 C7 110.7(13) . . ?
C10 Fe1 C7 68.8(10) . . ?
C6 Fe1 C7 41.3(7) . . ?
Fe2 Fe1 C5 87(10) 3_655 . ?
Fe1 Fe1 C5 83(5) 3_655 . ?
Fe2 Fe1 C5 83.0(8) . . ?
C1 Fe1 C5 152(2) 3_655 . ?
C2 Fe1 C5 110.6(16) 3_655 . ?
C8 Fe1 C5 16.7(3) 3_655 . ?
C7 Fe1 C5 57.9(9) 3_655 . ?
C1 Fe1 C5 40.4(6) . . ?
C10 Fe1 C5 132.2(17) . . ?
C6 Fe1 C5 109.5(16) . . ?
C7 Fe1 C5 117.5(15) . . ?
Fe1 Fe2 Fe2 3(5) . 3_655 ?
Fe1 Fe2 C1 112.7(11) . . ?
Fe2 Fe2 C1 111(6) 3_655 . ?
Fe1 Fe2 C7 91.0(9) . . ?
Fe2 Fe2 C7 94(5) 3_655 . ?
C1 Fe2 C7 140.1(19) . . ?
Fe1 Fe2 C2 35(10) 3_655 . ?
Fe1 Fe2 C2 94.0(9) . . ?
Fe2 Fe2 C2 91(5) 3_655 . ?
C1 Fe2 C2 48.2(9) . . ?
C7 Fe2 C2 166(2) . . ?
Fe1 Fe2 C8 108(10) 3_655 . ?
Fe1 Fe2 C8 92.1(8) . . ?
Fe2 Fe2 C8 93(5) 3_655 . ?
C1 Fe2 C8 152.7(19) . . ?
C7 Fe2 C8 44.3(8) . . ?
C2 Fe2 C8 122.3(18) . . ?
Fe1 Fe2 C1 48.0(9) . 3_655 ?
Fe2 Fe2 C1 50(4) 3_655 3_655 ?
C1 Fe2 C1 161(2) . 3_655 ?
C7 Fe2 C1 52.9(8) . 3_655 ?
C2 Fe2 C1 123.4(16) . 3_655 ?
C8 Fe2 C1 45.1(7) . 3_655 ?
Fe1 Fe2 C3 105.9(8) . 3_655 ?
Fe2 Fe2 C3 109(5) 3_655 3_655 ?
C1 Fe2 C3 125.1(16) . 3_655 ?
C7 Fe2 C3 16.3(3) . 3_655 ?
C2 Fe2 C3 159.2(17) . 3_655 ?
C8 Fe2 C3 52.3(9) . 3_655 ?
C1 Fe2 C3 69.1(10) 3_655 3_655 ?
Fe1 Fe2 C10 133.7(10) . 3_655 ?
Fe2 Fe2 C10 132(6) 3_655 3_655 ?
C1 Fe2 C10 22.8(4) . 3_655 ?
C7 Fe2 C10 131.2(16) . 3_655 ?
C2 Fe2 C10 50.2(8) . 3_655 ?
C8 Fe2 C10 129.9(17) . 3_655 ?
C1 Fe2 C10 170.9(19) 3_655 3_655 ?
C3 Fe2 C10 114.9(14) 3_655 3_655 ?
Fe1 Fe2 C5 92(10) 3_655 3_655 ?
Fe1 Fe2 C5 82.5(8) . 3_655 ?
Fe2 Fe2 C5 83(5) 3_655 3_655 ?
C1 Fe2 C5 152(2) . 3_655 ?
C7 Fe2 C5 58.4(9) . 3_655 ?
C2 Fe2 C5 109.3(16) . 3_655 ?
C8 Fe2 C5 16.7(3) . 3_655 ?
C1 Fe2 C5 40.4(6) 3_655 3_655 ?
C3 Fe2 C5 68.3(10) 3_655 3_655 ?
C10 Fe2 C5 132.0(17) 3_655 3_655 ?
Fe1 Fe2 C9 105.8(9) . 3_655 ?
Fe2 Fe2 C9 105(6) 3_655 3_655 ?
C1 Fe2 C9 23.8(5) . 3_655 ?
C7 Fe2 C9 121.2(16) . 3_655 ?
C2 Fe2 C9 69.8(10) . 3_655 ?
C8 Fe2 C9 158.1(17) . 3_655 ?
C1 Fe2 C9 147.2(18) 3_655 3_655 ?
C3 Fe2 C9 109.4(14) 3_655 3_655 ?
C10 Fe2 C9 40.8(6) 3_655 3_655 ?
C5 Fe2 C9 171.7(16) 3_655 3_655 ?
C6 P1 C18 107.2(2) 3_655 . ?
C6 P1 C12 99.5(3) 3_655 . ?
C18 P1 C12 100.36(7) . . ?
C18 P1 C2 95.4(2) . . ?
C12 P1 C2 103.1(3) . . ?
C10 C1 C9 116.3(7) 3_655 3_655 ?
C10 C1 C5 161.2(6) 3_655 . ?
C9 C1 C5 45.2(4) 3_655 . ?
C9 C1 C11 78.8(5) 3_655 . ?
C5 C1 C11 123.6(4) . . ?
C10 C1 C6 70.9(5) 3_655 3_655 ?
C9 C1 C6 166.8(6) 3_655 3_655 ?
C5 C1 C6 126.5(4) . 3_655 ?
C11 C1 C6 109.8(4) . 3_655 ?
C10 C1 C2 89.2(6) 3_655 . ?
C9 C1 C2 152.4(6) 3_655 . ?
C5 C1 C2 108.4(4) . . ?
C11 C1 C2 128.0(5) . . ?
C10 C1 C8 169.2(5) 3_655 3_655 ?
C9 C1 C8 67.3(5) 3_655 3_655 ?
C11 C1 C8 146.1(5) . 3_655 ?
C6 C1 C8 103.6(4) 3_655 3_655 ?
C2 C1 C8 85.7(4) . 3_655 ?
C10 C1 Fe1 106.0(12) 3_655 3_655 ?
C9 C1 Fe1 106.3(12) 3_655 3_655 ?
C5 C1 Fe1 85.6(12) . 3_655 ?
C11 C1 Fe1 108.7(11) . 3_655 ?
C6 C1 Fe1 81.0(12) 3_655 3_655 ?
C2 C1 Fe1 73.9(12) . 3_655 ?
C8 C1 Fe1 81.8(11) 3_655 3_655 ?
C10 C1 Fe2 105.6(12) 3_655 . ?
C9 C1 Fe2 105.4(12) 3_655 . ?
C5 C1 Fe2 85.7(12) . . ?
C11 C1 Fe2 107.5(11) . . ?
C6 C1 Fe2 82.1(12) 3_655 . ?
C2 C1 Fe2 75.2(12) . . ?
C8 C1 Fe2 82.4(11) 3_655 . ?
C10 C1 C7 122.4(6) 3_655 3_655 ?
C9 C1 C7 118.7(6) 3_655 3_655 ?
C5 C1 C7 74.6(3) . 3_655 ?
C11 C1 C7 161.4(4) . 3_655 ?
C6 C1 C7 51.9(3) 3_655 3_655 ?
C8 C1 C7 51.8(3) 3_655 3_655 ?
Fe1 C1 C7 73.9(11) 3_655 3_655 ?
Fe2 C1 C7 75.2(11) . 3_655 ?
C10 C1 Fe2 123.0(10) 3_655 3_655 ?
C9 C1 Fe2 101.3(10) 3_655 3_655 ?
C5 C1 Fe2 70.9(10) . 3_655 ?
C11 C1 Fe2 125.8(10) . 3_655 ?
C6 C1 Fe2 82.1(10) 3_655 3_655 ?
C2 C1 Fe2 70.0(10) . 3_655 ?
C8 C1 Fe2 63.9(10) 3_655 3_655 ?
C7 C1 Fe2 60.2(9) 3_655 3_655 ?
C10 C1 Fe1 122.7(10) 3_655 . ?
C9 C1 Fe1 100.7(10) 3_655 . ?
C5 C1 Fe1 70.9(10) . . ?
C11 C1 Fe1 124.7(10) . . ?
C6 C1 Fe1 83.0(10) 3_655 . ?
C2 C1 Fe1 71.0(10) . . ?
C8 C1 Fe1 64.4(10) 3_655 . ?
C7 C1 Fe1 61.3(9) 3_655 . ?
C6 C2 C7 161(3) 3_655 3_655 ?
C6 C2 C3 170(2) 3_655 . ?
C6 C2 C1 81(2) 3_655 . ?
C7 C2 C1 88.9(7) 3_655 . ?
C3 C2 C1 105.1(5) . . ?
C6 C2 C10 52(2) 3_655 3_655 ?
C7 C2 C10 117.4(7) 3_655 3_655 ?
C3 C2 C10 134.2(6) . 3_655 ?
C6 C2 Fe1 102(2) 3_655 3_655 ?
C7 C2 Fe1 85.0(11) 3_655 3_655 ?
C3 C2 Fe1 88.2(10) . 3_655 ?
C1 C2 Fe1 57.1(9) . 3_655 ?
C10 C2 Fe1 69.2(9) 3_655 3_655 ?
C6 C2 Fe2 101(2) 3_655 . ?
C7 C2 Fe2 85.5(11) 3_655 . ?
C3 C2 Fe2 88.8(10) . . ?
C1 C2 Fe2 56.5(9) . . ?
C10 C2 Fe2 68.5(9) 3_655 . ?
C6 C2 P1 48(2) 3_655 . ?
C7 C2 P1 144.3(7) 3_655 . ?
C3 C2 P1 128.0(6) . . ?
C1 C2 P1 126.8(4) . . ?
C10 C2 P1 97.8(3) 3_655 . ?
Fe1 C2 P1 115.0(11) 3_655 . ?
Fe2 C2 P1 114.8(11) . . ?
C6 C2 C8 127(2) 3_655 3_655 ?
C3 C2 C8 57.3(4) . 3_655 ?
C1 C2 C8 48.0(3) . 3_655 ?
C10 C2 C8 76.9(4) 3_655 3_655 ?
Fe1 C2 C8 63.7(11) 3_655 3_655 ?
Fe2 C2 C8 63.8(10) . 3_655 ?
P1 C2 C8 174.7(5) . 3_655 ?
C6 C2 Fe2 121(2) 3_655 3_655 ?
C7 C2 Fe2 67.4(10) 3_655 3_655 ?
C3 C2 Fe2 68.7(9) . 3_655 ?
C1 C2 Fe2 67.6(9) . 3_655 ?
C10 C2 Fe2 86.1(9) 3_655 3_655 ?
P1 C2 Fe2 124.5(10) . 3_655 ?
C8 C2 Fe2 56.0(10) 3_655 3_655 ?
C6 C2 Fe1 120(2) 3_655 . ?
C7 C2 Fe1 68.1(10) 3_655 . ?
C3 C2 Fe1 69.5(9) . . ?
C1 C2 Fe1 66.9(9) . . ?
C10 C2 Fe1 85.2(9) 3_655 . ?
P1 C2 Fe1 124.4(10) . . ?
C8 C2 Fe1 56.1(10) 3_655 . ?
C7 C3 C4 80.8(11) 3_655 . ?
C2 C3 C4 110.1(5) . . ?
C7 C3 C8 50.2(10) 3_655 3_655 ?
C2 C3 C8 79.4(5) . 3_655 ?
C4 C3 C6 111.4(5) . 3_655 ?
C8 C3 C6 80.6(4) 3_655 3_655 ?
C7 C3 Fe2 69.6(11) 3_655 3_655 ?
C2 C3 Fe2 70.6(9) . 3_655 ?
C4 C3 Fe2 70.6(10) . 3_655 ?
C8 C3 Fe2 60.7(9) 3_655 3_655 ?
C6 C3 Fe2 73.1(9) 3_655 3_655 ?
C7 C3 Fe1 69.2(11) 3_655 . ?
C2 C3 Fe1 70.4(9) . . ?
C4 C3 Fe1 70.4(10) . . ?
C8 C3 Fe1 60.3(9) 3_655 . ?
C6 C3 Fe1 72.9(8) 3_655 . ?
C7 C3 Fe1 54.6(11) 3_655 3_655 ?
C2 C3 Fe1 54.1(8) . 3_655 ?
C4 C3 Fe1 77.7(9) . 3_655 ?
C8 C3 Fe1 59.2(8) 3_655 3_655 ?
C6 C3 Fe1 56.5(8) 3_655 3_655 ?
C7 C3 Fe2 54.5(11) 3_655 . ?
C2 C3 Fe2 54.2(8) . . ?
C4 C3 Fe2 77.4(9) . . ?
C8 C3 Fe2 58.9(8) 3_655 . ?
C6 C3 Fe2 56.6(8) 3_655 . ?
C7 C3 H3 152.0 3_655 . ?
C2 C3 H3 124.7 . . ?
C4 C3 H3 125.1 . . ?
C8 C3 H3 155.8 3_655 . ?
C6 C3 H3 123.4 3_655 . ?
Fe2 C3 H3 125.2 3_655 . ?
Fe1 C3 H3 125.6 . . ?
Fe1 C3 H3 134.1 3_655 . ?
Fe2 C3 H3 134.3 . . ?
C8 C4 C3 94.8(5) 3_655 . ?
C5 C4 C3 107.6(4) . . ?
C8 C4 C7 72.0(5) 3_655 3_655 ?
C5 C4 C7 85.1(4) . 3_655 ?
C8 C4 Fe2 68.7(8) 3_655 3_655 ?
C5 C4 Fe2 69.6(8) . 3_655 ?
C3 C4 Fe2 68.7(10) . 3_655 ?
C7 C4 Fe2 63.2(9) 3_655 3_655 ?
C8 C4 Fe1 68.2(8) 3_655 . ?
C5 C4 Fe1 68.9(8) . . ?
C3 C4 Fe1 69.5(10) . . ?
C7 C4 Fe1 63.8(9) 3_655 . ?
C8 C4 Fe1 55.1(7) 3_655 3_655 ?
C5 C4 Fe1 58.0(7) . 3_655 ?
C3 C4 Fe1 67.8(8) . 3_655 ?
C7 C4 Fe1 56.5(8) 3_655 3_655 ?
C8 C4 Fe2 54.7(7) 3_655 . ?
C5 C4 Fe2 57.4(7) . . ?
C3 C4 Fe2 68.5(8) . . ?
C7 C4 Fe2 57.1(8) 3_655 . ?
C8 C4 H4 137.2 3_655 . ?
C5 C4 H4 124.8 . . ?
C3 C4 H4 127.6 . . ?
C7 C4 H4 149.8 3_655 . ?
Fe2 C4 H4 127.0 3_655 . ?
Fe1 C4 H4 126.9 . . ?
Fe1 C4 H4 140.0 3_655 . ?
Fe2 C4 H4 139.6 . . ?
C8 C5 C9 124.2(15) 3_655 3_655 ?
C8 C5 C1 89.0(12) 3_655 . ?
C9 C5 C4 145.3(7) 3_655 . ?
C1 C5 C4 108.7(5) . . ?
C9 C5 C7 97.3(6) 3_655 3_655 ?
C1 C5 C7 60.9(3) . 3_655 ?
C4 C5 C7 48.0(3) . 3_655 ?
C8 C5 Fe2 69.2(13) 3_655 3_655 ?
C9 C5 Fe2 94.0(9) 3_655 3_655 ?
C1 C5 Fe2 68.7(9) . 3_655 ?
C4 C5 Fe2 70.0(9) . 3_655 ?
C7 C5 Fe2 57.1(10) 3_655 3_655 ?
C8 C5 Fe1 70.3(13) 3_655 . ?
C9 C5 Fe1 93.4(9) 3_655 . ?
C1 C5 Fe1 68.7(9) . . ?
C4 C5 Fe1 71.0(9) . . ?
C7 C5 Fe1 58.1(10) 3_655 . ?
C8 C5 Fe1 80.9(14) 3_655 3_655 ?
C9 C5 Fe1 74.6(8) 3_655 3_655 ?
C1 C5 Fe1 51.9(8) . 3_655 ?
C4 C5 Fe1 86.7(9) . 3_655 ?
C7 C5 Fe1 61.0(9) 3_655 3_655 ?
C8 C5 Fe2 82.0(14) 3_655 . ?
C9 C5 Fe2 74.1(8) 3_655 . ?
C1 C5 Fe2 52.1(8) . . ?
C4 C5 Fe2 87.6(9) . . ?
C7 C5 Fe2 62.1(9) 3_655 . ?
C8 C5 H5 145.2 3_655 . ?
C9 C5 H5 87.8 3_655 . ?
C1 C5 H5 124.7 . . ?
C4 C5 H5 126.6 . . ?
C7 C5 H5 173.3 3_655 . ?
Fe2 C5 H5 127.2 3_655 . ?
Fe1 C5 H5 126.2 . . ?
Fe1 C5 H5 124.9 3_655 . ?
Fe2 C5 H5 123.8 . . ?
C2 C6 C10 114(2) 3_655 . ?
C10 C6 C7 106.6(8) . . ?
C2 C6 C1 81(2) 3_655 3_655 ?
C7 C6 C1 74.2(6) . 3_655 ?
C2 C6 P1 121(2) 3_655 3_655 ?
C10 C6 P1 123.9(5) . 3_655 ?
C7 C6 P1 129.3(6) . 3_655 ?
C1 C6 P1 155.2(5) 3_655 3_655 ?
C10 C6 C3 118.1(6) . 3_655 ?
C1 C6 C3 85.4(5) 3_655 3_655 ?
P1 C6 C3 117.4(5) 3_655 3_655 ?
C2 C6 Fe1 65(2) 3_655 . ?
C10 C6 Fe1 69.3(9) . . ?
C7 C6 Fe1 69.9(10) . . ?
C1 C6 Fe1 53.1(9) 3_655 . ?
P1 C6 Fe1 121.6(11) 3_655 . ?
C3 C6 Fe1 72.6(9) 3_655 . ?
C2 C6 Fe2 66(2) 3_655 3_655 ?
C10 C6 Fe2 68.5(9) . 3_655 ?
C7 C6 Fe2 70.6(9) . 3_655 ?
C1 C6 Fe2 52.7(9) 3_655 3_655 ?
P1 C6 Fe2 121.6(11) 3_655 3_655 ?
C3 C6 Fe2 73.4(9) 3_655 3_655 ?
C2 C6 Fe2 49(2) 3_655 . ?
C10 C6 Fe2 82.0(8) . . ?
C7 C6 Fe2 54.7(9) . . ?
C1 C6 Fe2 59.1(8) 3_655 . ?
P1 C6 Fe2 123.9(9) 3_655 . ?
C3 C6 Fe2 56.3(8) 3_655 . ?
C2 C6 Fe1 50(2) 3_655 3_655 ?
C10 C6 Fe1 81.2(8) . 3_655 ?
C7 C6 Fe1 55.4(9) . 3_655 ?
C1 C6 Fe1 58.6(8) 3_655 3_655 ?
P1 C6 Fe1 124.0(9) 3_655 3_655 ?
C3 C6 Fe1 57.1(8) 3_655 3_655 ?
C3 C7 C2 130.8(14) 3_655 3_655 ?
C3 C7 C6 135.8(14) 3_655 . ?
C3 C7 C4 76.2(11) 3_655 3_655 ?
C2 C7 C4 147.3(7) 3_655 3_655 ?
C6 C7 C4 145.0(7) . 3_655 ?
C3 C7 C8 112.1(12) 3_655 . ?
C2 C7 C8 112.7(7) 3_655 . ?
C6 C7 C8 109.4(7) . . ?
C3 C7 C1 159.7(11) 3_655 3_655 ?
C2 C7 C1 57.2(5) 3_655 3_655 ?
C6 C7 C1 53.9(5) . 3_655 ?
C4 C7 C1 91.2(4) 3_655 3_655 ?
C8 C7 C1 55.6(4) . 3_655 ?
C3 C7 Fe2 94.1(12) 3_655 . ?
C2 C7 Fe2 84.3(11) 3_655 . ?
C6 C7 Fe2 87.4(10) . . ?
C4 C7 Fe2 74.2(10) 3_655 . ?
C8 C7 Fe2 68.4(10) . . ?
C1 C7 Fe2 66.9(8) 3_655 . ?
C3 C7 C5 122.0(12) 3_655 3_655 ?
C2 C7 C5 101.6(6) 3_655 3_655 ?
C6 C7 C5 98.4(6) . 3_655 ?
C4 C7 C5 46.9(3) 3_655 3_655 ?
Fe2 C7 C5 64.5(10) . 3_655 ?
C3 C7 Fe1 94.8(12) 3_655 3_655 ?
C2 C7 Fe1 84.0(11) 3_655 3_655 ?
C6 C7 Fe1 87.1(10) . 3_655 ?
C4 C7 Fe1 74.2(10) 3_655 3_655 ?
C8 C7 Fe1 67.9(10) . 3_655 ?
C1 C7 Fe1 66.2(8) 3_655 3_655 ?
C5 C7 Fe1 63.9(10) 3_655 3_655 ?
C3 C7 Fe1 112.2(12) 3_655 . ?
C2 C7 Fe1 66.4(10) 3_655 . ?
C6 C7 Fe1 68.8(9) . . ?
C4 C7 Fe1 87.4(10) 3_655 . ?
C8 C7 Fe1 70.4(10) . . ?
C1 C7 Fe1 50.5(8) 3_655 . ?
C5 C7 Fe1 62.9(9) 3_655 . ?
C3 C7 Fe2 112.5(12) 3_655 3_655 ?
C2 C7 Fe2 66.5(10) 3_655 3_655 ?
C6 C7 Fe2 68.8(9) . 3_655 ?
C4 C7 Fe2 87.2(9) 3_655 3_655 ?
C8 C7 Fe2 70.0(10) . 3_655 ?
C1 C7 Fe2 50.1(7) 3_655 3_655 ?
C5 C7 Fe2 62.5(9) 3_655 3_655 ?
C2 C7 H7 122.5 3_655 . ?
C6 C7 H7 126.1 . . ?
C4 C7 H7 88.6 3_655 . ?
C8 C7 H7 124.5 . . ?
C1 C7 H7 177.4 3_655 . ?
Fe2 C7 H7 110.6 . . ?
C5 C7 H7 135.4 3_655 . ?
Fe1 C7 H7 111.3 3_655 . ?
Fe1 C7 H7 126.9 . . ?
Fe2 C7 H7 127.3 3_655 . ?
C5 C8 C4 144.2(15) 3_655 3_655 ?
C4 C8 C9 173.2(6) 3_655 . ?
C5 C8 C7 140.3(14) 3_655 . ?
C4 C8 C7 71.9(5) 3_655 . ?
C9 C8 C7 106.1(5) . . ?
C5 C8 C1 68.1(12) 3_655 3_655 ?
C4 C8 C1 142.8(6) 3_655 3_655 ?
C7 C8 C1 72.6(4) . 3_655 ?
C5 C8 C3 155.0(13) 3_655 3_655 ?
C4 C8 C3 54.3(4) 3_655 3_655 ?
C9 C8 C3 123.2(5) . 3_655 ?
C1 C8 C3 89.5(4) 3_655 3_655 ?
C5 C8 Fe2 94.2(14) 3_655 . ?
C4 C8 Fe2 85.5(9) 3_655 . ?
C9 C8 Fe2 87.7(9) . . ?
C7 C8 Fe2 67.3(10) . . ?
C1 C8 Fe2 71.0(9) 3_655 . ?
C3 C8 Fe2 67.1(10) 3_655 . ?
C5 C8 Fe1 93.0(14) 3_655 3_655 ?
C4 C8 Fe1 86.3(9) 3_655 3_655 ?
C9 C8 Fe1 86.9(9) . 3_655 ?
C7 C8 Fe1 68.3(10) . 3_655 ?
C1 C8 Fe1 70.6(9) 3_655 3_655 ?
C3 C8 Fe1 68.2(10) 3_655 3_655 ?
C5 C8 C2 114.1(13) 3_655 3_655 ?
C4 C8 C2 97.5(5) 3_655 3_655 ?
C9 C8 C2 79.9(4) . 3_655 ?
C1 C8 C2 46.3(3) 3_655 3_655 ?
Fe2 C8 C2 62.5(10) . 3_655 ?
Fe1 C8 C2 63.1(10) 3_655 3_655 ?
C5 C8 Fe1 82.7(14) 3_655 . ?
C4 C8 Fe1 104.1(9) 3_655 . ?
C9 C8 Fe1 69.3(8) . . ?
C7 C8 Fe1 68.4(10) . . ?
C1 C8 Fe1 51.7(7) 3_655 . ?
C3 C8 Fe1 74.4(9) 3_655 . ?
C2 C8 Fe1 54.5(10) 3_655 . ?
C5 C8 Fe2 81.7(14) 3_655 3_655 ?
C4 C8 Fe2 104.7(8) 3_655 3_655 ?
C9 C8 Fe2 68.6(8) . 3_655 ?
C7 C8 Fe2 69.4(10) . 3_655 ?
C1 C8 Fe2 51.6(7) 3_655 3_655 ?
C3 C8 Fe2 75.4(9) 3_655 3_655 ?
C2 C8 Fe2 55.3(9) 3_655 3_655 ?
C5 C8 H8 91.1 3_655 . ?
C4 C8 H8 56.4 3_655 . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 127.9 . . ?
C1 C8 H8 159.2 3_655 . ?
C3 C8 H8 110.6 3_655 . ?
Fe2 C8 H8 111.1 . . ?
Fe1 C8 H8 111.0 3_655 . ?
C2 C8 H8 153.9 3_655 . ?
Fe1 C8 H8 127.1 . . ?
Fe2 C8 H8 126.7 3_655 . ?
C1 C9 C5 97.6(6) 3_655 3_655 ?
C5 C9 C10 128.5(6) 3_655 . ?
C1 C9 C8 78.9(5) 3_655 . ?
C10 C9 C8 109.3(4) . . ?
C1 C9 C11 68.0(5) 3_655 3_655 ?
C5 C9 C11 163.9(6) 3_655 3_655 ?
C8 C9 C11 146.9(4) . 3_655 ?
C1 C9 O2 110.4(6) 3_655 3_655 ?
C5 C9 O2 146.5(6) 3_655 3_655 ?
C10 C9 O2 81.6(3) . 3_655 ?
C8 C9 O2 165.6(4) . 3_655 ?
C1 C9 Fe2 50.8(10) 3_655 3_655 ?
C5 C9 Fe2 77.7(9) 3_655 3_655 ?
C10 C9 Fe2 68.7(9) . 3_655 ?
C8 C9 Fe2 71.2(9) . 3_655 ?
C11 C9 Fe2 87.3(9) 3_655 3_655 ?
O2 C9 Fe2 105.7(9) 3_655 3_655 ?
C1 C9 Fe1 50.1(10) 3_655 . ?
C5 C9 Fe1 77.2(9) 3_655 . ?
C10 C9 Fe1 68.5(9) . . ?
C8 C9 Fe1 70.3(9) . . ?
C11 C9 Fe1 87.7(9) 3_655 . ?
O2 C9 Fe1 106.7(9) 3_655 . ?
C1 C9 Fe1 58.2(9) 3_655 3_655 ?
C5 C9 Fe1 61.1(9) 3_655 3_655 ?
C10 C9 Fe1 81.8(8) . 3_655 ?
C8 C9 Fe1 55.7(8) . 3_655 ?
C11 C9 Fe1 103.8(8) 3_655 3_655 ?
O2 C9 Fe1 119.0(8) 3_655 3_655 ?
C1 C9 Fe2 57.7(9) 3_655 . ?
C5 C9 Fe2 60.6(9) 3_655 . ?
C10 C9 Fe2 81.6(8) . . ?
C8 C9 Fe2 54.9(8) . . ?
C11 C9 Fe2 104.2(8) 3_655 . ?
O2 C9 Fe2 120.0(8) 3_655 . ?
C1 C9 H9 154.9 3_655 . ?
C5 C9 H9 106.2 3_655 . ?
C10 C9 H9 125.0 . . ?
C8 C9 H9 125.6 . . ?
C11 C9 H9 87.3 3_655 . ?
Fe2 C9 H9 126.6 3_655 . ?
Fe1 C9 H9 127.7 . . ?
Fe1 C9 H9 127.9 3_655 . ?
Fe2 C9 H9 128.8 . . ?
C1 C10 C11 108.8(6) 3_655 3_655 ?
C11 C10 C9 77.5(4) 3_655 . ?
C1 C10 C6 76.5(6) 3_655 . ?
C11 C10 C6 172.4(7) 3_655 . ?
C9 C10 C6 108.5(5) . . ?
C1 C10 O1 160.9(5) 3_655 3_655 ?
C11 C10 O1 52.1(3) 3_655 3_655 ?
C9 C10 O1 128.6(3) . 3_655 ?
C6 C10 O1 122.6(5) . 3_655 ?
C1 C10 C2 61.6(5) 3_655 3_655 ?
C11 C10 C2 168.5(5) 3_655 3_655 ?
C9 C10 C2 93.8(4) . 3_655 ?
O1 C10 C2 137.5(4) 3_655 3_655 ?
C1 C10 Fe1 51.1(10) 3_655 . ?
C11 C10 Fe1 109.3(10) 3_655 . ?
C9 C10 Fe1 70.7(10) . . ?
C6 C10 Fe1 69.3(10) . . ?
O1 C10 Fe1 130.3(10) 3_655 . ?
C2 C10 Fe1 60.1(10) 3_655 . ?
C1 C10 Fe2 51.6(10) 3_655 3_655 ?
C11 C10 Fe2 108.2(10) 3_655 3_655 ?
C9 C10 Fe2 70.5(10) . 3_655 ?
C6 C10 Fe2 70.5(10) . 3_655 ?
O1 C10 Fe2 129.4(10) 3_655 3_655 ?
C2 C10 Fe2 61.3(10) 3_655 3_655 ?
C1 C10 H10 156.8 3_655 . ?
C11 C10 H10 48.4 3_655 . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.9 . . ?
C2 C10 H10 140.4 3_655 . ?
Fe1 C10 H10 125.7 . . ?
Fe2 C10 H10 124.8 3_655 . ?
C11 O2 C9 54.2(2) . 3_655 ?
C11 O2 H2 108.4 . . ?
C9 O2 H2 159.4 3_655 . ?
C10 C11 O1 89.7(4) 3_655 . ?
C10 C11 O2 146.1(5) 3_655 . ?
O1 C11 O2 124.2(3) . . ?
O1 C11 C1 121.9(4) . . ?
O2 C11 C1 114.0(3) . . ?
C10 C11 C9 64.6(4) 3_655 3_655 ?
O1 C11 C9 152.4(3) . 3_655 ?
O2 C11 C9 82.0(3) . 3_655 ?
C10 C11 Fe2 50.3(8) 3_655 . ?
O1 C11 Fe2 116.8(8) . . ?
O2 C11 Fe2 106.1(8) . . ?
C9 C11 Fe2 54.9(8) 3_655 . ?
C10 C11 Fe1 49.4(8) 3_655 3_655 ?
O1 C11 Fe1 116.6(8) . 3_655 ?
O2 C11 Fe1 106.8(8) . 3_655 ?
C9 C11 Fe1 54.6(8) 3_655 3_655 ?
C13 C12 C17 118.32(17) . . ?
C13 C12 P1 123.68(14) . . ?
C17 C12 P1 117.90(13) . . ?
C14 C13 C12 120.62(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.17(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.89(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.22(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.78(18) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C23 C18 C19 118.62(14) . . ?
C23 C18 P1 118.28(12) . . ?
C19 C18 P1 123.08(12) . . ?
C20 C19 C18 120.48(15) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.40(16) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.63(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.22(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.62(15) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.045

#===END

data_ml290
_database_code_depnum_ccdc_archive 'CCDC 700754'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
methyl (Rp)-1',2-bis(diphenylphosphino)ferrocene-1-carboxylate
;
_chemical_name_common            
"methyl (Rp)-1',2-bis(diphenylphosphino)ferrocene-1-carboxylate"
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Fe O2 P2'
_chemical_formula_sum            'C36 H30 Fe O2 P2'
_chemical_formula_weight         612.39

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   9.0257(2)
_cell_length_b                   17.9691(3)
_cell_length_c                   9.0278(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.440(1)
_cell_angle_gamma                90.00
_cell_volume                     1459.77(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3401
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            22122
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6607
_reflns_number_gt                6300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  ?

_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^)+(0.0495P)^2^+0.3037P] 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   0.024(10)
_refine_ls_number_reflns         6607
_refine_ls_number_parameters     371
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Fe Fe -0.00681(3) 0.23770(2) 0.23874(3) 0.02098(7) Uani 1 1 d . . .
P1 P 0.10849(6) 0.37028(3) 0.49307(6) 0.02245(11) Uani 1 1 d . . .
P2 P -0.11924(5) 0.10490(3) -0.01582(6) 0.02309(11) Uani 1 1 d . . .
O1 O 0.41112(18) 0.21065(10) 0.2434(2) 0.0458(4) Uani 1 1 d . . .
O2 O 0.38042(17) 0.31465(10) 0.37350(19) 0.0384(4) Uani 1 1 d . . .
C1 C 0.1886(2) 0.22809(12) 0.3640(2) 0.0259(4) Uani 1 1 d . . .
C2 C 0.0852(2) 0.27240(12) 0.4427(2) 0.0230(4) Uani 1 1 d . . .
C3 C -0.0399(2) 0.22525(12) 0.4596(2) 0.0276(5) Uani 1 1 d . . .
H3 H -0.1247 0.2386 0.5055 0.033 Uiso 1 1 calc R . .
C4 C -0.0142(3) 0.15459(13) 0.3952(2) 0.0333(5) Uani 1 1 d . . .
H4 H -0.0789 0.1143 0.3927 0.040 Uiso 1 1 calc R . .
C5 C 0.1254(3) 0.15599(12) 0.3360(2) 0.0316(5) Uani 1 1 d . . .
H5 H 0.1688 0.1170 0.2873 0.038 Uiso 1 1 calc R . .
C6 C -0.0971(2) 0.20286(12) 0.0347(2) 0.0230(4) Uani 1 1 d . . .
C7 C 0.0254(2) 0.25171(12) 0.0185(2) 0.0250(4) Uani 1 1 d . . .
H7 H 0.1113 0.2399 -0.0272 0.030 Uiso 1 1 calc R . .
C8 C -0.0057(2) 0.32141(12) 0.0837(2) 0.0278(4) Uani 1 1 d . . .
H8 H 0.0560 0.3629 0.0879 0.033 Uiso 1 1 calc R . .
C9 C -0.1474(2) 0.31654(13) 0.1412(2) 0.0286(4) Uani 1 1 d . . .
H9 H -0.1949 0.3544 0.1893 0.034 Uiso 1 1 calc R . .
C10 C -0.2044(2) 0.24328(14) 0.1124(2) 0.0263(4) Uani 1 1 d . . .
H10 H -0.2949 0.2250 0.1393 0.032 Uiso 1 1 calc R . .
C11 C 0.3362(2) 0.24863(12) 0.3175(2) 0.0293(4) Uani 1 1 d . . .
C12 C 0.2184(2) 0.36363(12) 0.6730(2) 0.0227(4) Uani 1 1 d . . .
C13 C 0.2938(2) 0.29982(13) 0.7231(2) 0.0279(4) Uani 1 1 d . . .
H13 H 0.2880 0.2569 0.6652 0.033 Uiso 1 1 calc R . .
C14 C 0.3777(2) 0.29960(15) 0.8590(3) 0.0351(5) Uani 1 1 d . . .
H14 H 0.4267 0.2565 0.8921 0.042 Uiso 1 1 calc R . .
C15 C 0.3884(3) 0.36324(16) 0.9445(3) 0.0395(6) Uani 1 1 d . . .
H15 H 0.4449 0.3630 1.0351 0.047 Uiso 1 1 calc R . .
C16 C 0.3152(3) 0.42754(15) 0.8961(3) 0.0375(6) Uani 1 1 d . . .
H16 H 0.3227 0.4704 0.9540 0.045 Uiso 1 1 calc R . .
C17 C 0.2308(2) 0.42797(13) 0.7613(3) 0.0309(5) Uani 1 1 d . . .
H17 H 0.1819 0.4713 0.7290 0.037 Uiso 1 1 calc R . .
C18 C -0.0724(2) 0.39344(12) 0.5626(2) 0.0240(4) Uani 1 1 d . . .
C19 C -0.1285(2) 0.35891(12) 0.6855(2) 0.0270(4) Uani 1 1 d . . .
H19 H -0.0760 0.3202 0.7334 0.032 Uiso 1 1 calc R . .
C20 C -0.2624(2) 0.38233(14) 0.7361(2) 0.0292(5) Uani 1 1 d . . .
H20 H -0.2998 0.3588 0.8170 0.035 Uiso 1 1 calc R . .
C21 C -0.3402(2) 0.44069(14) 0.6660(3) 0.0325(5) Uani 1 1 d . . .
H21 H -0.4302 0.4560 0.6995 0.039 Uiso 1 1 calc R . .
C22 C -0.2840(3) 0.47622(14) 0.5463(3) 0.0340(5) Uani 1 1 d . . .
H22 H -0.3351 0.5161 0.5011 0.041 Uiso 1 1 calc R . .
C23 C -0.1509(2) 0.45221(12) 0.4934(2) 0.0284(4) Uani 1 1 d . . .
H23 H -0.1145 0.4755 0.4118 0.034 Uiso 1 1 calc R . .
C24 C -0.2272(2) 0.11095(12) -0.1966(2) 0.0237(4) Uani 1 1 d . . .
C25 C -0.3057(2) 0.17428(11) -0.2458(2) 0.0265(4) Uani 1 1 d . . .
H25 H -0.3016 0.2169 -0.1872 0.032 Uiso 1 1 calc R . .
C26 C -0.3901(2) 0.17448(13) -0.3813(3) 0.0310(5) Uani 1 1 d . . .
H26 H -0.4416 0.2172 -0.4127 0.037 Uiso 1 1 calc R . .
C27 C -0.3981(2) 0.11148(14) -0.4701(2) 0.0314(5) Uani 1 1 d . . .
H27 H -0.4529 0.1120 -0.5617 0.038 Uiso 1 1 calc R . .
C28 C -0.3233(2) 0.04763(14) -0.4205(3) 0.0322(5) Uani 1 1 d . . .
H28 H -0.3295 0.0048 -0.4784 0.039 Uiso 1 1 calc R . .
C29 C -0.2392(2) 0.04730(13) -0.2852(2) 0.0280(4) Uani 1 1 d . . .
H29 H -0.1901 0.0040 -0.2531 0.034 Uiso 1 1 calc R . .
C30 C 0.0651(2) 0.08299(12) -0.0775(2) 0.0233(4) Uani 1 1 d . . .
C31 C 0.1196(2) 0.11600(12) -0.2025(2) 0.0264(4) Uani 1 1 d . . .
H31 H 0.0600 0.1488 -0.2602 0.032 Uiso 1 1 calc R . .
C32 C 0.2618(3) 0.10024(14) -0.2411(3) 0.0315(5) Uani 1 1 d . . .
H32 H 0.2977 0.1231 -0.3236 0.038 Uiso 1 1 calc R . .
C33 C 0.3502(3) 0.05079(14) -0.1576(3) 0.0345(5) Uani 1 1 d . . .
H33 H 0.4463 0.0410 -0.1827 0.041 Uiso 1 1 calc R . .
C34 C 0.2957(3) 0.01564(15) -0.0360(3) 0.0376(5) Uani 1 1 d . . .
H34 H 0.3541 -0.0187 0.0191 0.045 Uiso 1 1 calc R . .
C35 C 0.1533(3) 0.03209(13) 0.0029(3) 0.0312(5) Uani 1 1 d . . .
H35 H 0.1169 0.0085 0.0842 0.037 Uiso 1 1 calc R . .
C36 C 0.5267(3) 0.33978(17) 0.3443(3) 0.0448(6) Uani 1 1 d . . .
H36A H 0.5966 0.3248 0.4244 0.067 Uiso 1 1 calc R . .
H36B H 0.5268 0.3930 0.3360 0.067 Uiso 1 1 calc R . .
H36C H 0.5543 0.3182 0.2531 0.067 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
Fe 0.02187(12) 0.02204(12) 0.01906(13) -0.00054(10) 0.00186(9) -0.00119(9)
P1 0.0229(2) 0.0235(2) 0.0210(2) 0.00024(19) 0.00251(19) -0.00004(19)
P2 0.0212(2) 0.0245(3) 0.0236(3) -0.00076(19) 0.00201(19) -0.00010(19)
O1 0.0334(8) 0.0510(10) 0.0538(11) -0.0180(8) 0.0084(7) 0.0106(7)
O2 0.0285(7) 0.0470(9) 0.0410(9) -0.0148(7) 0.0106(7) -0.0064(7)
C1 0.0267(9) 0.0280(11) 0.0222(9) -0.0011(8) -0.0030(7) 0.0055(8)
C2 0.0271(10) 0.0246(10) 0.0169(9) -0.0009(7) -0.0010(7) -0.0007(8)
C3 0.0340(10) 0.0299(12) 0.0192(9) 0.0013(8) 0.0040(8) -0.0056(9)
C4 0.0487(13) 0.0284(11) 0.0223(10) 0.0037(8) -0.0008(9) -0.0114(10)
C5 0.0446(12) 0.0231(10) 0.0254(11) 0.0007(8) -0.0076(9) 0.0074(9)
C6 0.0214(9) 0.0270(10) 0.0202(9) -0.0025(8) 0.0008(7) 0.0002(8)
C7 0.0259(9) 0.0314(12) 0.0179(9) 0.0022(7) 0.0026(7) -0.0024(8)
C8 0.0336(11) 0.0248(10) 0.0242(10) 0.0029(8) -0.0022(8) -0.0037(8)
C9 0.0299(10) 0.0297(11) 0.0256(10) -0.0027(8) -0.0014(8) 0.0074(8)
C10 0.0196(8) 0.0315(11) 0.0274(9) -0.0025(9) 0.0001(7) 0.0005(8)
C11 0.0264(9) 0.0385(11) 0.0219(9) -0.0023(8) -0.0051(7) 0.0084(8)
C12 0.0200(9) 0.0266(10) 0.0218(9) -0.0019(8) 0.0039(7) -0.0010(8)
C13 0.0255(10) 0.0315(11) 0.0265(10) -0.0007(8) 0.0011(8) 0.0004(9)
C14 0.0271(11) 0.0442(14) 0.0334(12) 0.0038(10) -0.0009(9) 0.0048(10)
C15 0.0299(11) 0.0622(17) 0.0256(11) -0.0023(11) -0.0030(9) -0.0028(11)
C16 0.0343(12) 0.0458(15) 0.0322(13) -0.0168(10) 0.0007(10) -0.0048(10)
C17 0.0279(10) 0.0291(11) 0.0356(12) -0.0057(9) 0.0019(9) -0.0012(8)
C18 0.0240(10) 0.0243(10) 0.0234(10) -0.0018(7) 0.0001(8) 0.0010(8)
C19 0.0289(10) 0.0271(11) 0.0248(10) 0.0002(8) 0.0006(8) 0.0026(8)
C20 0.0296(11) 0.0348(12) 0.0241(10) -0.0037(9) 0.0069(8) -0.0031(9)
C21 0.0241(10) 0.0411(12) 0.0322(12) -0.0064(10) 0.0023(8) 0.0054(9)
C22 0.0302(11) 0.0335(11) 0.0375(12) 0.0034(9) -0.0016(9) 0.0084(9)
C23 0.0288(10) 0.0283(11) 0.0277(11) 0.0038(8) 0.0009(8) 0.0008(9)
C24 0.0177(8) 0.0278(10) 0.0257(10) -0.0005(8) 0.0017(7) -0.0029(8)
C25 0.0251(10) 0.0244(10) 0.0297(11) -0.0033(8) 0.0001(8) -0.0021(8)
C26 0.0256(10) 0.0321(12) 0.0346(12) 0.0056(9) -0.0022(9) -0.0003(9)
C27 0.0226(9) 0.0438(13) 0.0273(10) -0.0025(9) -0.0015(8) -0.0039(9)
C28 0.0273(11) 0.0382(12) 0.0306(12) -0.0108(9) 0.0002(9) -0.0020(9)
C29 0.0254(10) 0.0266(10) 0.0317(11) -0.0047(8) 0.0010(8) 0.0039(8)
C30 0.0225(9) 0.0240(10) 0.0233(10) -0.0022(7) 0.0006(7) -0.0004(7)
C31 0.0287(10) 0.0260(11) 0.0244(10) 0.0010(8) 0.0020(8) 0.0036(8)
C32 0.0338(11) 0.0299(12) 0.0320(12) -0.0027(9) 0.0098(9) -0.0008(9)
C33 0.0234(10) 0.0413(12) 0.0394(13) -0.0039(10) 0.0067(9) 0.0046(9)
C34 0.0340(11) 0.0426(13) 0.0361(13) 0.0052(10) 0.0008(10) 0.0147(10)
C35 0.0325(11) 0.0331(12) 0.0279(11) 0.0037(9) 0.0019(9) 0.0053(9)
C36 0.0298(11) 0.0622(16) 0.0426(14) -0.0032(12) 0.0047(10) -0.0081(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.0276(18) . ?
Fe C10 2.0433(18) . ?
Fe C5 2.047(2) . ?
Fe C7 2.047(2) . ?
Fe C3 2.051(2) . ?
Fe C6 2.0530(19) . ?
Fe C9 2.054(2) . ?
Fe C8 2.056(2) . ?
Fe C2 2.0575(19) . ?
Fe C4 2.060(2) . ?
P1 C2 1.825(2) . ?
P1 C12 1.840(2) . ?
P1 C18 1.841(2) . ?
P2 C6 1.826(2) . ?
P2 C30 1.837(2) . ?
P2 C24 1.838(2) . ?
O1 C11 1.200(3) . ?
O2 C11 1.338(3) . ?
O2 C36 1.439(3) . ?
C1 C5 1.430(3) . ?
C1 C2 1.454(3) . ?
C1 C11 1.474(3) . ?
C2 C3 1.429(3) . ?
C3 C4 1.423(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.428(3) . ?
C6 C10 1.436(3) . ?
C7 C8 1.421(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.430(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.391(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.392(3) . ?
C18 C19 1.400(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.395(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.381(3) . ?
C30 C31 1.398(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C1 Fe C10 177.93(11) . . ?
C1 Fe C5 41.10(9) . . ?
C10 Fe C5 136.83(10) . . ?
C1 Fe C7 111.69(8) . . ?
C10 Fe C7 68.62(8) . . ?
C5 Fe C7 112.52(9) . . ?
C1 Fe C3 68.54(8) . . ?
C10 Fe C3 111.19(8) . . ?
C5 Fe C3 68.19(9) . . ?
C7 Fe C3 179.17(10) . . ?
C1 Fe C6 137.92(8) . . ?
C10 Fe C6 41.04(8) . . ?
C5 Fe C6 110.11(9) . . ?
C7 Fe C6 40.77(8) . . ?
C3 Fe C6 139.57(8) . . ?
C1 Fe C9 141.23(9) . . ?
C10 Fe C9 40.84(10) . . ?
C5 Fe C9 177.45(11) . . ?
C7 Fe C9 68.19(8) . . ?
C3 Fe C9 111.11(9) . . ?
C6 Fe C9 68.70(8) . . ?
C1 Fe C8 113.10(9) . . ?
C10 Fe C8 68.54(9) . . ?
C5 Fe C8 141.61(10) . . ?
C7 Fe C8 40.53(9) . . ?
C3 Fe C8 138.65(9) . . ?
C6 Fe C8 68.58(9) . . ?
C9 Fe C8 40.44(9) . . ?
C1 Fe C2 41.68(8) . . ?
C10 Fe C2 139.36(8) . . ?
C5 Fe C2 69.63(9) . . ?
C7 Fe C2 138.97(8) . . ?
C3 Fe C2 40.70(8) . . ?
C6 Fe C2 179.59(10) . . ?
C9 Fe C2 111.57(8) . . ?
C8 Fe C2 111.40(8) . . ?
C1 Fe C4 68.21(9) . . ?
C10 Fe C4 110.18(9) . . ?
C5 Fe C4 40.06(10) . . ?
C7 Fe C4 140.33(9) . . ?
C3 Fe C4 40.49(9) . . ?
C6 Fe C4 111.24(9) . . ?
C9 Fe C4 137.89(10) . . ?
C8 Fe C4 178.33(11) . . ?
C2 Fe C4 68.79(9) . . ?
C2 P1 C12 101.60(9) . . ?
C2 P1 C18 102.38(10) . . ?
C12 P1 C18 98.37(9) . . ?
C6 P2 C30 101.44(9) . . ?
C6 P2 C24 101.85(10) . . ?
C30 P2 C24 100.00(9) . . ?
C11 O2 C36 117.40(18) . . ?
C5 C1 C2 108.67(19) . . ?
C5 C1 C11 122.2(2) . . ?
C2 C1 C11 129.1(2) . . ?
C5 C1 Fe 70.16(12) . . ?
C2 C1 Fe 70.26(11) . . ?
C11 C1 Fe 125.85(14) . . ?
C3 C2 C1 105.66(18) . . ?
C3 C2 P1 128.46(16) . . ?
C1 C2 P1 125.70(16) . . ?
C3 C2 Fe 69.42(11) . . ?
C1 C2 Fe 68.06(10) . . ?
P1 C2 Fe 123.08(10) . . ?
C4 C3 C2 109.31(19) . . ?
C4 C3 Fe 70.09(12) . . ?
C2 C3 Fe 69.88(11) . . ?
C4 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 Fe 69.44(12) . . ?
C3 C4 Fe 69.41(12) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 Fe 70.50(13) . . ?
C1 C5 Fe 68.74(11) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 107.22(18) . . ?
C7 C6 P2 129.61(16) . . ?
C10 C6 P2 123.02(16) . . ?
C7 C6 Fe 69.41(11) . . ?
C10 C6 Fe 69.11(11) . . ?
P2 C6 Fe 123.13(11) . . ?
C8 C7 C6 108.66(18) . . ?
C8 C7 Fe 70.05(11) . . ?
C6 C7 Fe 69.83(11) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.03(19) . . ?
C9 C8 Fe 69.72(12) . . ?
C7 C8 Fe 69.43(12) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.16(19) . . ?
C8 C9 Fe 69.84(12) . . ?
C10 C9 Fe 69.17(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 107.93(18) . . ?
C9 C10 Fe 69.98(11) . . ?
C6 C10 Fe 69.84(11) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.7 . . ?
O1 C11 O2 123.4(2) . . ?
O1 C11 C1 125.3(2) . . ?
O2 C11 C1 111.34(17) . . ?
C13 C12 C17 118.60(19) . . ?
C13 C12 P1 123.86(16) . . ?
C17 C12 P1 117.49(16) . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 119.2(2) . . ?
C23 C18 P1 116.91(16) . . ?
C19 C18 P1 123.70(16) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.2(2) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C29 C24 C25 118.15(18) . . ?
C29 C24 P2 118.21(16) . . ?
C25 C24 P2 123.50(16) . . ?
C26 C25 C24 120.81(19) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.1(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 118.7(2) . . ?
C35 C30 P2 118.79(17) . . ?
C31 C30 P2 122.51(15) . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 121.0(2) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.125

#===END

data_ml278b
_database_code_depnum_ccdc_archive 'CCDC 700755'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,2,5,6-Di-O-isopropylidene-alfa-D-3-glucofuranosyl
(Rp)-1',2-bis(diphenylphosphino)ferrocene-1-carboxylate
;
_chemical_name_common            
;
1,2,5,6-Di-O-isopropylidene-alfa-D-3-glucofuranosyl (Rp)-1',2-
bis(diphenylphosphino)ferrocene-1-carboxylate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H46 Fe O7 P2'
_chemical_formula_sum            'C47 H46 Fe O7 P2'
_chemical_formula_weight         840.63

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   34.878(1)
_cell_length_b                   8.5038(2)
_cell_length_c                   14.9636(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.062(1)
_cell_angle_gamma                90.00
_cell_volume                     4168.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4061
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            28497
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.39
_reflns_number_total             7640
_reflns_number_gt                6905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  ?

_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^)+(0.0302P)^2^+2.5643P] 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   -0.009(11)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7640
_refine_ls_number_parameters     518
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.403220(10) 0.41849(4) 1.06946(2) 0.02471(9) Uani 1 1 d . . .
P1 P 0.387299(19) 0.48222(7) 0.83501(4) 0.02495(14) Uani 1 1 d . . .
P2 P 0.44191(2) 0.50932(8) 1.30796(5) 0.02905(15) Uani 1 1 d . . .
O1 O 0.35800(5) 0.0124(2) 0.96889(13) 0.0367(4) Uani 1 1 d . . .
O2 O 0.33748(5) 0.20723(19) 0.86064(11) 0.0264(4) Uani 1 1 d . . .
C1 C 0.40057(7) 0.2358(3) 0.98191(17) 0.0254(5) Uani 1 1 d . . .
C2 C 0.41384(7) 0.3758(3) 0.94551(17) 0.0239(5) Uani 1 1 d . . .
C3 C 0.45093(7) 0.4244(3) 1.01783(16) 0.0271(5) Uani 1 1 d . . .
H3 H 0.4665 0.5113 1.0143 0.033 Uiso 1 1 calc R . .
C4 C 0.46006(8) 0.3185(3) 1.09576(18) 0.0298(6) Uani 1 1 d . . .
H4 H 0.4825 0.3246 1.1515 0.036 Uiso 1 1 calc R . .
C5 C 0.42937(7) 0.2029(3) 1.07450(18) 0.0290(6) Uani 1 1 d . . .
H5 H 0.4280 0.1197 1.1137 0.035 Uiso 1 1 calc R . .
C6 C 0.40109(7) 0.5137(3) 1.19353(16) 0.0270(5) Uani 1 1 d . . .
C7 C 0.36734(7) 0.4086(4) 1.15216(17) 0.0319(5) Uani 1 1 d . . .
H7 H 0.3617 0.3188 1.1809 0.038 Uiso 1 1 calc R . .
C8 C 0.34412(7) 0.4646(3) 1.06030(18) 0.0341(6) Uani 1 1 d . . .
H8 H 0.3207 0.4179 1.0185 0.041 Uiso 1 1 calc R . .
C9 C 0.36261(8) 0.6033(3) 1.04322(18) 0.0315(6) Uani 1 1 d . . .
H9 H 0.3535 0.6641 0.9883 0.038 Uiso 1 1 calc R . .
C10 C 0.39755(8) 0.6341(3) 1.12431(18) 0.0299(6) Uani 1 1 d . . .
H10 H 0.4153 0.7187 1.1314 0.036 Uiso 1 1 calc R . .
C11 C 0.36412(8) 0.1388(3) 0.93935(18) 0.0268(5) Uani 1 1 d . . .
C12 C 0.39431(7) 0.3540(3) 0.74318(17) 0.0256(5) Uani 1 1 d . . .
C13 C 0.41307(8) 0.2079(3) 0.76035(19) 0.0336(6) Uani 1 1 d . . .
H13 H 0.4240 0.1706 0.8224 0.040 Uiso 1 1 calc R . .
C14 C 0.41575(9) 0.1169(3) 0.6858(2) 0.0407(7) Uani 1 1 d . . .
H14 H 0.4275 0.0173 0.6979 0.049 Uiso 1 1 calc R . .
C15 C 0.40111(8) 0.1732(3) 0.59355(19) 0.0360(7) Uani 1 1 d . . .
H15 H 0.4036 0.1132 0.5438 0.043 Uiso 1 1 calc R . .
C16 C 0.38285(8) 0.3192(3) 0.57590(19) 0.0318(6) Uani 1 1 d . . .
H16 H 0.3733 0.3585 0.5142 0.038 Uiso 1 1 calc R . .
C17 C 0.37868(7) 0.4068(3) 0.64920(16) 0.0268(5) Uani 1 1 d . . .
H17 H 0.3652 0.5029 0.6360 0.032 Uiso 1 1 calc R . .
C18 C 0.42601(8) 0.6338(3) 0.84350(17) 0.0261(5) Uani 1 1 d . . .
C19 C 0.45691(8) 0.6196(3) 0.80472(18) 0.0300(6) Uani 1 1 d . . .
H19 H 0.4587 0.5286 0.7719 0.036 Uiso 1 1 calc R . .
C20 C 0.48518(8) 0.7394(3) 0.81436(18) 0.0338(6) Uani 1 1 d . . .
H20 H 0.5052 0.7294 0.7868 0.041 Uiso 1 1 calc R . .
C21 C 0.48340(9) 0.8733(3) 0.86504(19) 0.0376(7) Uani 1 1 d . . .
H21 H 0.5024 0.9531 0.8721 0.045 Uiso 1 1 calc R . .
C22 C 0.45338(8) 0.8887(3) 0.90520(18) 0.0363(6) Uani 1 1 d . . .
H22 H 0.4526 0.9782 0.9403 0.044 Uiso 1 1 calc R . .
C23 C 0.42433(8) 0.7717(3) 0.89357(18) 0.0307(6) Uani 1 1 d . . .
H23 H 0.4037 0.7847 0.9190 0.037 Uiso 1 1 calc R . .
C24 C 0.41593(8) 0.5878(3) 1.38669(18) 0.0305(6) Uani 1 1 d . . .
C25 C 0.43965(9) 0.6102(4) 1.48217(19) 0.0396(7) Uani 1 1 d . . .
H25 H 0.4663 0.5726 1.5052 0.048 Uiso 1 1 calc R . .
C26 C 0.42352(11) 0.6885(4) 1.5430(2) 0.0484(8) Uani 1 1 d . . .
H26 H 0.4396 0.7036 1.6063 0.058 Uiso 1 1 calc R . .
C27 C 0.38432(11) 0.7434(3) 1.5109(2) 0.0451(8) Uani 1 1 d . . .
H27 H 0.3740 0.7969 1.5519 0.054 Uiso 1 1 calc R . .
C28 C 0.36046(10) 0.7193(3) 1.4182(2) 0.0425(7) Uani 1 1 d . . .
H28 H 0.3336 0.7547 1.3965 0.051 Uiso 1 1 calc R . .
C29 C 0.37604(9) 0.6419(3) 1.3556(2) 0.0384(7) Uani 1 1 d . . .
H29 H 0.3595 0.6267 1.2926 0.046 Uiso 1 1 calc R . .
C30 C 0.44650(9) 0.2993(3) 1.33730(18) 0.0344(7) Uani 1 1 d . . .
C31 C 0.41531(10) 0.2098(3) 1.3476(2) 0.0418(7) Uani 1 1 d . . .
H31 H 0.3910 0.2578 1.3448 0.050 Uiso 1 1 calc R . .
C32 C 0.41998(13) 0.0479(4) 1.3624(2) 0.0596(10) Uani 1 1 d . . .
H32 H 0.3987 -0.0126 1.3681 0.071 Uiso 1 1 calc R . .
C33 C 0.45697(13) -0.0220(4) 1.3687(3) 0.0662(10) Uani 1 1 d . . .
H33 H 0.4601 -0.1302 1.3773 0.079 Uiso 1 1 calc R . .
C34 C 0.48850(12) 0.0656(4) 1.3623(3) 0.0604(9) Uani 1 1 d . . .
H34 H 0.5134 0.0183 1.3689 0.072 Uiso 1 1 calc R . .
C35 C 0.48335(9) 0.2275(3) 1.3458(2) 0.0407(7) Uani 1 1 d . . .
H35 H 0.5048 0.2875 1.3405 0.049 Uiso 1 1 calc R . .
O41 O 0.28377(6) 0.2528(2) 0.66686(12) 0.0330(4) Uani 1 1 d . . .
O42 O 0.27874(6) 0.0248(2) 0.57663(12) 0.0426(5) Uani 1 1 d . . .
O43 O 0.27534(5) -0.0978(2) 0.70890(11) 0.0280(4) Uani 1 1 d . . .
O44 O 0.25709(5) 0.3827(2) 0.86925(12) 0.0353(4) Uani 1 1 d . . .
O45 O 0.20269(5) 0.4863(2) 0.75318(13) 0.0398(4) Uani 1 1 d . . .
C41 C 0.30348(8) 0.1129(3) 0.65449(18) 0.0297(6) Uani 1 1 d . . .
H41 H 0.3300 0.1361 0.6483 0.036 Uiso 1 1 calc R . .
C42 C 0.30852(7) 0.0091(3) 0.74174(16) 0.0264(5) Uani 1 1 d . . .
H42 H 0.3352 -0.0427 0.7667 0.032 Uiso 1 1 calc R . .
C43 C 0.30022(7) 0.1215(3) 0.81233(17) 0.0263(5) Uani 1 1 d . . .
H43 H 0.2892 0.0683 0.8564 0.032 Uiso 1 1 calc R . .
C44 C 0.27039(8) 0.2363(3) 0.74725(17) 0.0283(6) Uani 1 1 d . . .
H44 H 0.2429 0.1905 0.7262 0.034 Uiso 1 1 calc R . .
C45 C 0.26901(7) 0.3995(3) 0.78729(17) 0.0297(5) Uani 1 1 d . . .
H45 H 0.2958 0.4500 0.8046 0.036 Uiso 1 1 calc R . .
C46 C 0.23620(8) 0.5051(3) 0.72037(19) 0.0358(6) Uani 1 1 d . . .
H46A H 0.2451 0.6138 0.7254 0.043 Uiso 1 1 calc R . .
H46B H 0.2291 0.4710 0.6548 0.043 Uiso 1 1 calc R . .
C47 C 0.26605(8) -0.1182(3) 0.60865(18) 0.0311(6) Uani 1 1 d . . .
C48 C 0.29077(9) -0.2527(3) 0.5904(2) 0.0414(7) Uani 1 1 d . . .
H48A H 0.2862 -0.2593 0.5235 0.062 Uiso 1 1 calc R . .
H48B H 0.2825 -0.3493 0.6116 0.062 Uiso 1 1 calc R . .
H48C H 0.3192 -0.2347 0.6244 0.062 Uiso 1 1 calc R . .
C49 C 0.22058(8) -0.1356(3) 0.56157(19) 0.0361(6) Uani 1 1 d . . .
H49A H 0.2071 -0.0499 0.5802 0.054 Uiso 1 1 calc R . .
H49B H 0.2119 -0.2332 0.5808 0.054 Uiso 1 1 calc R . .
H49C H 0.2138 -0.1348 0.4937 0.054 Uiso 1 1 calc R . .
C50 C 0.22015(8) 0.4696(3) 0.85356(19) 0.0385(7) Uani 1 1 d . . .
C51 C 0.23052(12) 0.6273(4) 0.9026(3) 0.0656(10) Uani 1 1 d . . .
H51A H 0.2471 0.6864 0.8748 0.098 Uiso 1 1 calc R . .
H51B H 0.2453 0.6115 0.9691 0.098 Uiso 1 1 calc R . .
H51C H 0.2058 0.6841 0.8950 0.098 Uiso 1 1 calc R . .
C52 C 0.19170(10) 0.3719(5) 0.8871(3) 0.0696(12) Uani 1 1 d . . .
H52A H 0.1659 0.4246 0.8718 0.104 Uiso 1 1 calc R . .
H52B H 0.2033 0.3575 0.9548 0.104 Uiso 1 1 calc R . .
H52C H 0.1877 0.2713 0.8562 0.104 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
Fe 0.02477(17) 0.03063(18) 0.02008(18) -0.00114(16) 0.00943(14) 0.00132(16)
P1 0.0276(3) 0.0269(3) 0.0217(3) 0.0005(3) 0.0101(3) 0.0037(3)
P2 0.0326(4) 0.0307(4) 0.0241(4) -0.0011(3) 0.0101(3) -0.0048(3)
O1 0.0406(10) 0.0329(10) 0.0340(10) 0.0080(9) 0.0093(8) -0.0023(9)
O2 0.0300(9) 0.0270(9) 0.0204(9) 0.0015(7) 0.0062(8) -0.0027(7)
C1 0.0258(13) 0.0291(13) 0.0233(13) -0.0001(10) 0.0109(11) 0.0017(10)
C2 0.0235(12) 0.0286(14) 0.0218(13) -0.0033(9) 0.0107(10) 0.0033(9)
C3 0.0234(12) 0.0351(13) 0.0251(12) -0.0020(12) 0.0112(10) 0.0014(12)
C4 0.0267(14) 0.0404(15) 0.0203(13) 0.0006(11) 0.0055(11) 0.0053(11)
C5 0.0298(14) 0.0318(13) 0.0242(14) 0.0019(11) 0.0078(11) 0.0053(11)
C6 0.0304(14) 0.0328(14) 0.0213(13) -0.0041(11) 0.0132(11) 0.0002(11)
C7 0.0328(13) 0.0407(14) 0.0267(13) -0.0042(13) 0.0161(11) -0.0060(14)
C8 0.0233(13) 0.0501(17) 0.0312(15) -0.0087(12) 0.0121(11) 0.0006(11)
C9 0.0290(14) 0.0440(16) 0.0231(14) 0.0017(11) 0.0109(12) 0.0113(12)
C10 0.0333(15) 0.0314(13) 0.0292(15) -0.0026(11) 0.0160(12) 0.0003(11)
C11 0.0307(14) 0.0291(14) 0.0236(14) -0.0007(11) 0.0131(11) 0.0043(11)
C12 0.0252(13) 0.0295(13) 0.0236(14) 0.0008(10) 0.0102(11) -0.0015(10)
C13 0.0427(16) 0.0359(14) 0.0212(14) 0.0027(11) 0.0097(12) 0.0117(12)
C14 0.0550(19) 0.0345(15) 0.0351(17) -0.0003(13) 0.0186(15) 0.0131(14)
C15 0.0445(17) 0.0407(16) 0.0260(15) -0.0057(12) 0.0165(13) 0.0014(12)
C16 0.0378(16) 0.0361(15) 0.0226(14) 0.0023(11) 0.0119(12) -0.0043(12)
C17 0.0288(12) 0.0272(12) 0.0242(13) 0.0014(12) 0.0086(10) -0.0026(12)
C18 0.0308(14) 0.0249(12) 0.0213(13) 0.0024(10) 0.0072(11) 0.0056(10)
C19 0.0300(14) 0.0320(14) 0.0259(14) 0.0010(11) 0.0069(11) 0.0019(11)
C20 0.0281(14) 0.0406(15) 0.0309(15) 0.0007(12) 0.0080(12) -0.0031(11)
C21 0.0384(16) 0.0354(16) 0.0319(15) 0.0024(11) 0.0028(13) -0.0090(11)
C22 0.0501(17) 0.0262(15) 0.0254(14) -0.0015(11) 0.0036(12) 0.0025(12)
C23 0.0387(16) 0.0284(14) 0.0249(14) 0.0036(11) 0.0109(12) 0.0074(12)
C24 0.0380(16) 0.0309(14) 0.0247(15) -0.0003(11) 0.0134(12) -0.0082(12)
C25 0.0393(17) 0.0555(18) 0.0255(15) -0.0024(13) 0.0129(13) -0.0155(14)
C26 0.067(2) 0.059(2) 0.0241(16) -0.0076(14) 0.0219(16) -0.0253(17)
C27 0.069(2) 0.0363(16) 0.043(2) -0.0069(14) 0.0357(17) -0.0134(15)
C28 0.0528(19) 0.0371(15) 0.0442(19) 0.0008(13) 0.0253(16) 0.0046(13)
C29 0.0477(18) 0.0394(15) 0.0292(15) -0.0026(12) 0.0147(14) 0.0027(13)
C30 0.0454(18) 0.0360(15) 0.0208(14) -0.0021(11) 0.0101(13) -0.0094(13)
C31 0.0540(19) 0.0425(17) 0.0339(17) -0.0015(13) 0.0218(15) -0.0098(15)
C32 0.099(3) 0.0421(18) 0.050(2) -0.0019(15) 0.041(2) -0.0253(19)
C33 0.111(3) 0.0336(17) 0.065(2) 0.0028(16) 0.045(2) 0.000(2)
C34 0.079(3) 0.0373(17) 0.070(2) 0.0135(16) 0.033(2) 0.0076(17)
C35 0.0483(18) 0.0345(15) 0.0403(17) 0.0044(13) 0.0167(14) 0.0007(13)
O41 0.0434(11) 0.0305(9) 0.0288(10) 0.0061(7) 0.0174(9) 0.0045(8)
O42 0.0631(13) 0.0381(11) 0.0224(10) -0.0046(8) 0.0092(9) -0.0229(10)
O43 0.0336(9) 0.0257(8) 0.0248(9) -0.0018(8) 0.0099(7) -0.0068(8)
O44 0.0381(10) 0.0393(11) 0.0315(10) 0.0024(8) 0.0155(8) 0.0107(8)
O45 0.0284(9) 0.0481(11) 0.0406(11) 0.0045(9) 0.0090(8) 0.0033(9)
C41 0.0341(15) 0.0299(14) 0.0262(14) -0.0030(11) 0.0116(12) -0.0047(11)
C42 0.0267(13) 0.0271(13) 0.0256(13) 0.0007(11) 0.0091(10) -0.0024(11)
C43 0.0267(13) 0.0284(13) 0.0247(14) -0.0018(10) 0.0098(11) -0.0077(10)
C44 0.0308(14) 0.0325(14) 0.0235(14) -0.0001(11) 0.0117(11) -0.0017(11)
C45 0.0279(13) 0.0293(13) 0.0327(14) -0.0017(12) 0.0114(11) -0.0023(12)
C46 0.0374(15) 0.0306(14) 0.0386(16) 0.0064(12) 0.0120(12) -0.0014(12)
C47 0.0377(15) 0.0305(15) 0.0253(14) 0.0014(10) 0.0110(12) -0.0033(11)
C48 0.0400(18) 0.0460(17) 0.0423(18) -0.0071(14) 0.0193(15) -0.0011(14)
C49 0.0364(15) 0.0379(15) 0.0305(15) -0.0022(11) 0.0068(12) 0.0019(11)
C50 0.0328(14) 0.0455(17) 0.0373(16) -0.0029(12) 0.0123(13) 0.0060(12)
C51 0.075(3) 0.051(2) 0.062(2) -0.0181(17) 0.013(2) 0.0236(18)
C52 0.049(2) 0.109(3) 0.059(2) 0.004(2) 0.0289(18) -0.012(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.014(2) . ?
Fe C5 2.038(2) . ?
Fe C7 2.041(2) . ?
Fe C2 2.045(2) . ?
Fe C10 2.046(3) . ?
Fe C6 2.050(2) . ?
Fe C8 2.056(2) . ?
Fe C9 2.061(3) . ?
Fe C3 2.062(2) . ?
Fe C4 2.067(3) . ?
P1 C2 1.833(2) . ?
P1 C12 1.835(2) . ?
P1 C18 1.840(3) . ?
P2 C6 1.813(2) . ?
P2 C30 1.833(3) . ?
P2 C24 1.840(3) . ?
O1 C11 1.209(3) . ?
O2 C11 1.356(3) . ?
O2 C43 1.449(3) . ?
C1 C5 1.433(4) . ?
C1 C2 1.449(3) . ?
C1 C11 1.465(4) . ?
C2 C3 1.434(3) . ?
C3 C4 1.420(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.432(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.417(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C17 1.397(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.394(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.385(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.393(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.379(4) . ?
C30 C35 1.389(4) . ?
C31 C32 1.395(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
O41 C41 1.417(3) . ?
O41 C44 1.439(3) . ?
O42 C41 1.405(3) . ?
O42 C47 1.432(3) . ?
O43 C42 1.420(3) . ?
O43 C47 1.432(3) . ?
O44 C45 1.431(3) . ?
O44 C50 1.433(3) . ?
O45 C50 1.421(3) . ?
O45 C46 1.424(3) . ?
C41 C42 1.535(3) . ?
C41 H41 0.9800 . ?
C42 C43 1.524(3) . ?
C42 H42 0.9800 . ?
C43 C44 1.513(4) . ?
C43 H43 0.9800 . ?
C44 C45 1.519(4) . ?
C44 H44 0.9800 . ?
C45 C46 1.527(4) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C49 1.505(4) . ?
C47 C48 1.513(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.507(4) . ?
C50 C51 1.512(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C1 Fe C5 41.41(10) . . ?
C1 Fe C7 117.50(11) . . ?
C5 Fe C7 107.48(11) . . ?
C1 Fe C2 41.84(9) . . ?
C5 Fe C2 69.86(10) . . ?
C7 Fe C2 151.89(10) . . ?
C1 Fe C10 164.39(10) . . ?
C5 Fe C10 153.53(10) . . ?
C7 Fe C10 68.28(11) . . ?
C2 Fe C10 126.55(10) . . ?
C1 Fe C6 152.37(10) . . ?
C5 Fe C6 118.47(10) . . ?
C7 Fe C6 41.15(10) . . ?
C2 Fe C6 164.98(10) . . ?
C10 Fe C6 40.92(10) . . ?
C1 Fe C8 106.41(10) . . ?
C5 Fe C8 126.86(11) . . ?
C7 Fe C8 40.47(10) . . ?
C2 Fe C8 117.56(10) . . ?
C10 Fe C8 67.87(10) . . ?
C6 Fe C8 68.78(10) . . ?
C1 Fe C9 126.09(10) . . ?
C5 Fe C9 164.30(10) . . ?
C7 Fe C9 67.83(11) . . ?
C2 Fe C9 106.80(10) . . ?
C10 Fe C9 40.40(10) . . ?
C6 Fe C9 68.62(10) . . ?
C8 Fe C9 40.02(10) . . ?
C1 Fe C3 68.76(10) . . ?
C5 Fe C3 68.10(11) . . ?
C7 Fe C3 165.85(9) . . ?
C2 Fe C3 40.86(9) . . ?
C10 Fe C3 109.27(11) . . ?
C6 Fe C3 127.92(10) . . ?
C8 Fe C3 152.87(10) . . ?
C9 Fe C3 120.03(11) . . ?
C1 Fe C4 68.50(10) . . ?
C5 Fe C4 40.08(10) . . ?
C7 Fe C4 127.96(10) . . ?
C2 Fe C4 68.86(10) . . ?
C10 Fe C4 120.71(11) . . ?
C6 Fe C4 108.69(10) . . ?
C8 Fe C4 164.84(10) . . ?
C9 Fe C4 154.35(11) . . ?
C3 Fe C4 40.24(10) . . ?
C2 P1 C12 103.08(10) . . ?
C2 P1 C18 98.76(11) . . ?
C12 P1 C18 100.66(11) . . ?
C6 P2 C30 102.81(12) . . ?
C6 P2 C24 101.38(11) . . ?
C30 P2 C24 102.81(13) . . ?
C11 O2 C43 116.60(19) . . ?
C5 C1 C2 108.4(2) . . ?
C5 C1 C11 121.8(2) . . ?
C2 C1 C11 129.8(2) . . ?
C5 C1 Fe 70.18(14) . . ?
C2 C1 Fe 70.22(13) . . ?
C11 C1 Fe 123.81(16) . . ?
C3 C2 C1 106.0(2) . . ?
C3 C2 P1 125.76(18) . . ?
C1 C2 P1 128.10(18) . . ?
C3 C2 Fe 70.21(12) . . ?
C1 C2 Fe 67.94(13) . . ?
P1 C2 Fe 122.55(11) . . ?
C4 C3 C2 109.1(2) . . ?
C4 C3 Fe 70.08(13) . . ?
C2 C3 Fe 68.93(12) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe C3 H3 127.1 . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 Fe 68.83(14) . . ?
C3 C4 Fe 69.68(13) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.4 . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 Fe 71.08(15) . . ?
C1 C5 Fe 68.41(13) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.1 . . ?
C10 C6 C7 106.2(2) . . ?
C10 C6 P2 122.87(19) . . ?
C7 C6 P2 130.97(19) . . ?
C10 C6 Fe 69.40(13) . . ?
C7 C6 Fe 69.11(13) . . ?
P2 C6 Fe 125.90(12) . . ?
C8 C7 C6 108.7(2) . . ?
C8 C7 Fe 70.33(13) . . ?
C6 C7 Fe 69.75(13) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 125.8 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 Fe 70.17(14) . . ?
C7 C8 Fe 69.20(13) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe 69.81(15) . . ?
C10 C9 Fe 69.23(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.8(2) . . ?
C9 C10 Fe 70.37(15) . . ?
C6 C10 Fe 69.69(14) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe C10 H10 125.9 . . ?
O1 C11 O2 123.0(2) . . ?
O1 C11 C1 125.3(2) . . ?
O2 C11 C1 111.7(2) . . ?
C13 C12 C17 118.1(2) . . ?
C13 C12 P1 124.70(19) . . ?
C17 C12 P1 117.17(19) . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 P1 124.38(19) . . ?
C23 C18 P1 117.27(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C29 C24 C25 118.2(2) . . ?
C29 C24 P2 124.3(2) . . ?
C25 C24 P2 117.1(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.5(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C35 119.2(3) . . ?
C31 C30 P2 123.9(2) . . ?
C35 C30 P2 116.9(2) . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.5(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 O41 C44 109.79(18) . . ?
C41 O42 C47 110.35(19) . . ?
C42 O43 C47 107.74(17) . . ?
C45 O44 C50 108.50(19) . . ?
C50 O45 C46 105.71(19) . . ?
O42 C41 O41 111.6(2) . . ?
O42 C41 C42 104.91(19) . . ?
O41 C41 C42 106.91(19) . . ?
O42 C41 H41 111.1 . . ?
O41 C41 H41 111.1 . . ?
C42 C41 H41 111.1 . . ?
O43 C42 C43 108.36(18) . . ?
O43 C42 C41 103.40(18) . . ?
C43 C42 C41 103.60(19) . . ?
O43 C42 H42 113.5 . . ?
C43 C42 H42 113.5 . . ?
C41 C42 H42 113.5 . . ?
O2 C43 C44 107.29(19) . . ?
O2 C43 C42 108.08(18) . . ?
C44 C43 C42 102.17(19) . . ?
O2 C43 H43 112.9 . . ?
C44 C43 H43 112.9 . . ?
C42 C43 H43 112.9 . . ?
O41 C44 C43 104.61(19) . . ?
O41 C44 C45 107.72(19) . . ?
C43 C44 C45 116.3(2) . . ?
O41 C44 H44 109.3 . . ?
C43 C44 H44 109.3 . . ?
C45 C44 H44 109.3 . . ?
O44 C45 C44 107.7(2) . . ?
O44 C45 C46 104.37(19) . . ?
C44 C45 C46 113.4(2) . . ?
O44 C45 H45 110.4 . . ?
C44 C45 H45 110.4 . . ?
C46 C45 H45 110.4 . . ?
O45 C46 C45 103.1(2) . . ?
O45 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
O45 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O42 C47 O43 105.24(19) . . ?
O42 C47 C49 108.9(2) . . ?
O43 C47 C49 109.0(2) . . ?
O42 C47 C48 108.7(2) . . ?
O43 C47 C48 110.0(2) . . ?
C49 C47 C48 114.5(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O45 C50 O44 105.07(19) . . ?
O45 C50 C52 108.4(2) . . ?
O44 C50 C52 108.6(3) . . ?
O45 C50 C51 111.7(3) . . ?
O44 C50 C51 109.0(2) . . ?
C52 C50 C51 113.7(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.043

#===END

data_ml267
_database_code_depnum_ccdc_archive 'CCDC 700756'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C35 H28 Cl2 Fe O2 P2 Pd, C3 H6 O'
_chemical_formula_sum            'C38 H34 Cl2 Fe O3 P2 Pd'
_chemical_formula_weight         833.74

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7792(2)
_cell_length_b                   10.9451(2)
_cell_length_c                   16.5867(3)
_cell_angle_alpha                70.8340(9)
_cell_angle_beta                 82.3917(9)
_cell_angle_gamma                68.1648(9)
_cell_volume                     1715.69(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30696
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            48729
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7885
_reflns_number_gt                6876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  ?

_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^)+(0.0253P)^2^+2.0753P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7885
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.083217(15) 0.198870(16) 0.234180(10) 0.01485(5) Uani 1 1 d . . .
Cl1 Cl -0.05352(5) 0.13819(6) 0.16776(4) 0.02356(12) Uani 1 1 d . . .
Cl2 Cl -0.10501(5) 0.28738(6) 0.31387(3) 0.02158(11) Uani 1 1 d . . .
Fe Fe 0.50682(3) 0.12892(3) 0.24608(2) 0.02136(8) Uani 1 1 d . . .
P1 P 0.25712(5) 0.11324(5) 0.14900(3) 0.01577(11) Uani 1 1 d . . .
P2 P 0.18136(5) 0.28985(5) 0.30196(3) 0.01603(11) Uani 1 1 d . . .
O1 O 0.29869(17) -0.12131(18) 0.33085(11) 0.0301(4) Uani 1 1 d . . .
O2 O 0.4730(2) -0.1687(2) 0.41163(11) 0.0366(4) Uani 1 1 d . . .
H2 H 0.4344 -0.2249 0.4508 0.044 Uiso 1 1 d R . .
C1 C 0.4803(2) -0.0516(2) 0.26747(15) 0.0222(5) Uani 1 1 d . . .
C2 C 0.4270(2) 0.0442(2) 0.18532(14) 0.0180(4) Uani 1 1 d . . .
C3 C 0.5382(2) 0.0755(2) 0.13619(16) 0.0242(5) Uani 1 1 d . . .
H3 H 0.5340 0.1337 0.0805 0.029 Uiso 1 1 calc R . .
C4 C 0.6544(2) 0.0033(3) 0.18643(17) 0.0283(5) Uani 1 1 d . . .
H4 H 0.7392 0.0066 0.1695 0.034 Uiso 1 1 calc R . .
C5 C 0.6203(2) -0.0746(2) 0.26665(17) 0.0271(5) Uani 1 1 d . . .
H5 H 0.6788 -0.1312 0.3114 0.032 Uiso 1 1 calc R . .
C6 C 0.3568(2) 0.2686(2) 0.29047(15) 0.0212(5) Uani 1 1 d . . .
C7 C 0.4177(2) 0.3367(2) 0.21508(18) 0.0287(5) Uani 1 1 d . . .
H7 H 0.3749 0.3947 0.1640 0.034 Uiso 1 1 calc R . .
C8 C 0.5542(3) 0.2994(3) 0.2328(2) 0.0393(7) Uani 1 1 d . . .
H8 H 0.6166 0.3286 0.1949 0.047 Uiso 1 1 calc R . .
C9 C 0.5796(3) 0.2114(3) 0.3166(2) 0.0375(7) Uani 1 1 d . . .
H9 H 0.6617 0.1727 0.3437 0.045 Uiso 1 1 calc R . .
C10 C 0.4588(2) 0.1908(3) 0.35361(17) 0.0296(5) Uani 1 1 d . . .
H10 H 0.4482 0.1366 0.4087 0.036 Uiso 1 1 calc R . .
C11 C 0.4061(2) -0.1152(2) 0.33839(15) 0.0252(5) Uani 1 1 d . . .
C12 C 0.2550(2) -0.0220(2) 0.10786(14) 0.0213(5) Uani 1 1 d . . .
C13 C 0.3409(2) -0.1582(2) 0.14027(16) 0.0259(5) Uani 1 1 d . . .
H13 H 0.3971 -0.1816 0.1851 0.031 Uiso 1 1 calc R . .
C14 C 0.3429(3) -0.2592(3) 0.10598(19) 0.0352(6) Uani 1 1 d . . .
H14 H 0.4005 -0.3497 0.1279 0.042 Uiso 1 1 calc R . .
C15 C 0.2596(3) -0.2250(3) 0.0396(2) 0.0411(7) Uani 1 1 d . . .
H15 H 0.2615 -0.2925 0.0165 0.049 Uiso 1 1 calc R . .
C16 C 0.1737(3) -0.0914(3) 0.00744(18) 0.0371(7) Uani 1 1 d . . .
H16 H 0.1172 -0.0690 -0.0371 0.045 Uiso 1 1 calc R . .
C17 C 0.1710(2) 0.0104(3) 0.04117(15) 0.0279(5) Uani 1 1 d . . .
H17 H 0.1128 0.1006 0.0190 0.034 Uiso 1 1 calc R . .
C18 C 0.2546(2) 0.2534(2) 0.05147(14) 0.0211(4) Uani 1 1 d . . .
C19 C 0.3216(2) 0.2284(3) -0.02319(15) 0.0283(5) Uani 1 1 d . . .
H19 H 0.3721 0.1386 -0.0232 0.034 Uiso 1 1 calc R . .
C20 C 0.3124(3) 0.3382(3) -0.09720(16) 0.0339(6) Uani 1 1 d . . .
H20 H 0.3565 0.3212 -0.1466 0.041 Uiso 1 1 calc R . .
C21 C 0.2387(3) 0.4720(3) -0.09808(17) 0.0341(6) Uani 1 1 d . . .
H21 H 0.2334 0.5447 -0.1479 0.041 Uiso 1 1 calc R . .
C22 C 0.1726(3) 0.4980(3) -0.02481(17) 0.0311(6) Uani 1 1 d . . .
H22 H 0.1232 0.5882 -0.0252 0.037 Uiso 1 1 calc R . .
C23 C 0.1800(2) 0.3896(2) 0.04927(15) 0.0258(5) Uani 1 1 d . . .
H23 H 0.1345 0.4078 0.0981 0.031 Uiso 1 1 calc R . .
C24 C 0.1566(2) 0.2242(2) 0.41682(14) 0.0206(4) Uani 1 1 d . . .
C25 C 0.1340(3) 0.3040(3) 0.47137(15) 0.0275(5) Uani 1 1 d . . .
H25 H 0.1345 0.3937 0.4498 0.033 Uiso 1 1 calc R . .
C26 C 0.1108(3) 0.2501(3) 0.55771(16) 0.0331(6) Uani 1 1 d . . .
H26 H 0.0959 0.3037 0.5939 0.040 Uiso 1 1 calc R . .
C27 C 0.1097(3) 0.1165(3) 0.59032(16) 0.0334(6) Uani 1 1 d . . .
H27 H 0.0938 0.0806 0.6482 0.040 Uiso 1 1 calc R . .
C28 C 0.1323(3) 0.0367(3) 0.53669(16) 0.0310(6) Uani 1 1 d . . .
H28 H 0.1319 -0.0530 0.5586 0.037 Uiso 1 1 calc R . .
C29 C 0.1556(2) 0.0903(2) 0.45022(15) 0.0252(5) Uani 1 1 d . . .
H29 H 0.1706 0.0362 0.4144 0.030 Uiso 1 1 calc R . .
C30 C 0.1116(2) 0.4787(2) 0.27129(14) 0.0195(4) Uani 1 1 d . . .
C31 C -0.0001(2) 0.5543(2) 0.21988(15) 0.0227(5) Uani 1 1 d . . .
H31 H -0.0447 0.5088 0.2029 0.027 Uiso 1 1 calc R . .
C32 C -0.0456(3) 0.6977(2) 0.19374(16) 0.0286(5) Uani 1 1 d . . .
H32 H -0.1196 0.7475 0.1585 0.034 Uiso 1 1 calc R . .
C33 C 0.0179(3) 0.7670(2) 0.21948(16) 0.0287(5) Uani 1 1 d . . .
H33 H -0.0131 0.8631 0.2017 0.034 Uiso 1 1 calc R . .
C34 C 0.1281(3) 0.6930(2) 0.27185(16) 0.0264(5) Uani 1 1 d . . .
H34 H 0.1696 0.7395 0.2905 0.032 Uiso 1 1 calc R . .
C35 C 0.1765(2) 0.5500(2) 0.29653(15) 0.0218(5) Uani 1 1 d . . .
H35 H 0.2525 0.5009 0.3300 0.026 Uiso 1 1 calc R . .
O90 O 0.4282(2) -0.3593(2) 0.54403(13) 0.0484(5) Uani 1 1 d . . .
C90 C 0.3643(3) -0.4352(3) 0.56881(19) 0.0409(7) Uani 1 1 d . . .
C91 C 0.3966(4) -0.5433(3) 0.6545(2) 0.0626(11) Uani 1 1 d . . .
H91A H 0.3513 -0.5030 0.6985 0.094 Uiso 1 1 calc R . .
H91B H 0.4913 -0.5785 0.6632 0.094 Uiso 1 1 calc R . .
H91C H 0.3678 -0.6173 0.6564 0.094 Uiso 1 1 calc R . .
C92 C 0.2598(4) -0.4271(5) 0.5169(3) 0.0725(12) Uani 1 1 d . . .
H92A H 0.2851 -0.5114 0.5027 0.109 Uiso 1 1 calc R . .
H92B H 0.2490 -0.3511 0.4654 0.109 Uiso 1 1 calc R . .
H92C H 0.1771 -0.4134 0.5485 0.109 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 0.01491(8) 0.01419(8) 0.01636(8) -0.00411(6) -0.00049(6) -0.00648(6)
Cl1 0.0206(3) 0.0257(3) 0.0310(3) -0.0134(2) -0.0031(2) -0.0102(2)
Cl2 0.0184(2) 0.0243(3) 0.0221(3) -0.0082(2) 0.0036(2) -0.0079(2)
Fe 0.01547(15) 0.01966(16) 0.03123(18) -0.00984(14) -0.00196(13) -0.00629(13)
P1 0.0148(3) 0.0161(3) 0.0167(3) -0.0048(2) 0.0001(2) -0.0061(2)
P2 0.0177(3) 0.0149(3) 0.0174(3) -0.0052(2) -0.0014(2) -0.0073(2)
O1 0.0306(9) 0.0307(9) 0.0318(9) -0.0089(8) 0.0020(7) -0.0150(8)
O2 0.0426(11) 0.0383(10) 0.0260(9) 0.0000(8) -0.0075(8) -0.0172(9)
C1 0.0223(11) 0.0175(10) 0.0270(12) -0.0076(9) -0.0039(9) -0.0054(9)
C2 0.0190(10) 0.0145(10) 0.0217(11) -0.0075(8) -0.0002(8) -0.0056(8)
C3 0.0200(11) 0.0249(12) 0.0281(12) -0.0097(10) 0.0033(9) -0.0080(9)
C4 0.0180(11) 0.0307(13) 0.0379(14) -0.0176(11) 0.0006(10) -0.0044(10)
C5 0.0218(12) 0.0208(11) 0.0367(14) -0.0098(10) -0.0091(10) -0.0016(9)
C6 0.0191(11) 0.0187(10) 0.0300(12) -0.0120(9) -0.0017(9) -0.0067(9)
C7 0.0263(12) 0.0179(11) 0.0431(15) -0.0100(10) 0.0057(11) -0.0103(10)
C8 0.0269(13) 0.0316(14) 0.072(2) -0.0248(14) 0.0100(13) -0.0199(11)
C9 0.0232(13) 0.0361(14) 0.066(2) -0.0319(14) -0.0106(12) -0.0066(11)
C10 0.0266(12) 0.0301(13) 0.0362(14) -0.0176(11) -0.0097(10) -0.0049(10)
C11 0.0294(13) 0.0178(11) 0.0284(12) -0.0080(9) -0.0016(10) -0.0071(9)
C12 0.0201(11) 0.0270(12) 0.0227(11) -0.0129(9) 0.0066(9) -0.0125(9)
C13 0.0263(12) 0.0251(12) 0.0314(13) -0.0130(10) 0.0045(10) -0.0125(10)
C14 0.0354(14) 0.0313(14) 0.0489(16) -0.0232(12) 0.0122(12) -0.0175(12)
C15 0.0392(16) 0.0583(19) 0.0539(18) -0.0434(16) 0.0220(14) -0.0326(15)
C16 0.0308(14) 0.066(2) 0.0340(14) -0.0310(14) 0.0110(11) -0.0283(14)
C17 0.0239(12) 0.0421(14) 0.0257(12) -0.0154(11) 0.0038(10) -0.0172(11)
C18 0.0174(10) 0.0244(11) 0.0204(11) -0.0016(9) -0.0011(8) -0.0104(9)
C19 0.0240(12) 0.0347(13) 0.0231(12) -0.0056(10) 0.0030(9) -0.0106(10)
C20 0.0271(13) 0.0507(17) 0.0217(12) -0.0033(11) 0.0017(10) -0.0185(12)
C21 0.0291(13) 0.0413(15) 0.0280(13) 0.0083(11) -0.0071(10) -0.0223(12)
C22 0.0285(13) 0.0255(12) 0.0355(14) 0.0023(10) -0.0091(11) -0.0124(10)
C23 0.0247(12) 0.0263(12) 0.0246(12) -0.0039(10) -0.0014(9) -0.0097(10)
C24 0.0217(11) 0.0219(11) 0.0179(10) -0.0032(9) -0.0024(8) -0.0088(9)
C25 0.0354(14) 0.0274(12) 0.0222(12) -0.0063(10) -0.0017(10) -0.0145(11)
C26 0.0414(15) 0.0400(15) 0.0223(12) -0.0129(11) -0.0003(11) -0.0160(12)
C27 0.0365(14) 0.0407(15) 0.0189(12) -0.0009(11) -0.0037(10) -0.0150(12)
C28 0.0370(14) 0.0285(13) 0.0249(12) 0.0014(10) -0.0056(10) -0.0151(11)
C29 0.0316(13) 0.0222(11) 0.0211(11) -0.0034(9) -0.0046(9) -0.0100(10)
C30 0.0221(11) 0.0166(10) 0.0198(11) -0.0058(8) 0.0024(9) -0.0075(9)
C31 0.0243(11) 0.0189(11) 0.0244(11) -0.0067(9) 0.0001(9) -0.0072(9)
C32 0.0309(13) 0.0201(11) 0.0276(12) -0.0042(10) -0.0028(10) -0.0029(10)
C33 0.0373(14) 0.0150(11) 0.0299(13) -0.0059(10) 0.0070(11) -0.0082(10)
C34 0.0342(13) 0.0229(11) 0.0296(12) -0.0133(10) 0.0080(10) -0.0163(10)
C35 0.0220(11) 0.0221(11) 0.0252(11) -0.0102(9) 0.0031(9) -0.0104(9)
O90 0.0725(16) 0.0481(13) 0.0318(11) -0.0091(9) 0.0003(10) -0.0320(12)
C90 0.0537(18) 0.0370(15) 0.0367(15) -0.0211(13) 0.0119(13) -0.0165(14)
C91 0.079(3) 0.0311(16) 0.056(2) -0.0098(15) 0.0207(19) -0.0065(16)
C92 0.065(2) 0.119(4) 0.067(2) -0.058(3) 0.014(2) -0.048(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P2 2.2822(5) . ?
Pd P1 2.2911(6) . ?
Pd Cl1 2.3379(5) . ?
Pd Cl2 2.3389(5) . ?
Fe C1 2.011(2) . ?
Fe C2 2.013(2) . ?
Fe C6 2.020(2) . ?
Fe C7 2.024(2) . ?
Fe C5 2.039(2) . ?
Fe C3 2.042(2) . ?
Fe C10 2.048(3) . ?
Fe C8 2.049(2) . ?
Fe C4 2.061(2) . ?
Fe C9 2.065(2) . ?
P1 C2 1.803(2) . ?
P1 C18 1.823(2) . ?
P1 C12 1.830(2) . ?
P2 C6 1.809(2) . ?
P2 C24 1.824(2) . ?
P2 C30 1.831(2) . ?
O1 C11 1.209(3) . ?
O2 C11 1.338(3) . ?
O2 H2 0.9105 . ?
C1 C5 1.434(3) . ?
C1 C2 1.452(3) . ?
C1 C11 1.461(3) . ?
C2 C3 1.442(3) . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.433(3) . ?
C6 C7 1.444(3) . ?
C7 C8 1.417(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C17 1.392(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.396(3) . ?
C18 C19 1.403(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.390(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.389(3) . ?
C30 C35 1.405(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
O90 C90 1.209(4) . ?
C90 C92 1.466(5) . ?
C90 C91 1.504(4) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 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
P2 Pd P1 100.35(2) . . ?
P2 Pd Cl1 169.46(2) . . ?
P1 Pd Cl1 88.76(2) . . ?
P2 Pd Cl2 83.47(2) . . ?
P1 Pd Cl2 175.78(2) . . ?
Cl1 Pd Cl2 87.27(2) . . ?
C1 Fe C2 42.29(9) . . ?
C1 Fe C6 114.35(9) . . ?
C2 Fe C6 108.62(9) . . ?
C1 Fe C7 145.73(10) . . ?
C2 Fe C7 112.66(10) . . ?
C6 Fe C7 41.83(10) . . ?
C1 Fe C5 41.47(9) . . ?
C2 Fe C5 70.21(9) . . ?
C6 Fe C5 146.09(10) . . ?
C7 Fe C5 171.40(10) . . ?
C1 Fe C3 69.68(9) . . ?
C2 Fe C3 41.67(9) . . ?
C6 Fe C3 134.14(9) . . ?
C7 Fe C3 108.00(10) . . ?
C5 Fe C3 68.35(10) . . ?
C1 Fe C10 110.13(10) . . ?
C2 Fe C10 135.06(10) . . ?
C6 Fe C10 41.25(9) . . ?
C7 Fe C10 69.30(11) . . ?
C5 Fe C10 114.90(10) . . ?
C3 Fe C10 175.19(9) . . ?
C1 Fe C8 173.15(11) . . ?
C2 Fe C8 143.44(11) . . ?
C6 Fe C8 69.19(10) . . ?
C7 Fe C8 40.69(10) . . ?
C5 Fe C8 132.48(10) . . ?
C3 Fe C8 112.50(11) . . ?
C10 Fe C8 68.28(12) . . ?
C1 Fe C4 69.07(10) . . ?
C2 Fe C4 69.54(9) . . ?
C6 Fe C4 173.12(10) . . ?
C7 Fe C4 132.12(10) . . ?
C5 Fe C4 40.24(10) . . ?
C3 Fe C4 40.28(9) . . ?
C10 Fe C4 144.44(10) . . ?
C8 Fe C4 108.08(11) . . ?
C1 Fe C9 134.81(11) . . ?
C2 Fe C9 175.51(11) . . ?
C6 Fe C9 68.81(10) . . ?
C7 Fe C9 68.13(11) . . ?
C5 Fe C9 109.70(10) . . ?
C3 Fe C9 142.73(11) . . ?
C10 Fe C9 40.64(11) . . ?
C8 Fe C9 39.82(12) . . ?
C4 Fe C9 113.46(10) . . ?
C2 P1 C18 104.45(10) . . ?
C2 P1 C12 100.95(10) . . ?
C18 P1 C12 102.38(11) . . ?
C2 P1 Pd 120.50(7) . . ?
C18 P1 Pd 107.64(8) . . ?
C12 P1 Pd 118.73(7) . . ?
C6 P2 C24 104.02(11) . . ?
C6 P2 C30 98.44(10) . . ?
C24 P2 C30 107.74(10) . . ?
C6 P2 Pd 123.37(7) . . ?
C24 P2 Pd 108.89(7) . . ?
C30 P2 Pd 113.08(7) . . ?
C11 O2 H2 109.1 . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 C11 125.7(2) . . ?
C2 C1 C11 126.6(2) . . ?
C5 C1 Fe 70.32(13) . . ?
C2 C1 Fe 68.95(12) . . ?
C11 C1 Fe 126.73(16) . . ?
C3 C2 C1 106.28(19) . . ?
C3 C2 P1 125.47(17) . . ?
C1 C2 P1 128.25(17) . . ?
C3 C2 Fe 70.22(13) . . ?
C1 C2 Fe 68.77(12) . . ?
P1 C2 Fe 125.70(11) . . ?
C4 C3 C2 109.0(2) . . ?
C4 C3 Fe 70.61(14) . . ?
C2 C3 Fe 68.11(13) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe C3 H3 127.3 . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 Fe 69.03(14) . . ?
C3 C4 Fe 69.11(13) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.7 . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 Fe 70.73(13) . . ?
C1 C5 Fe 68.21(13) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.9 . . ?
C10 C6 C7 107.2(2) . . ?
C10 C6 P2 127.85(19) . . ?
C7 C6 P2 124.86(18) . . ?
C10 C6 Fe 70.43(13) . . ?
C7 C6 Fe 69.25(13) . . ?
P2 C6 Fe 128.30(12) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe 70.60(14) . . ?
C6 C7 Fe 68.92(13) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.8(2) . . ?
C9 C8 Fe 70.68(15) . . ?
C7 C8 Fe 68.71(13) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 Fe 69.50(15) . . ?
C10 C9 Fe 69.06(14) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe C9 H9 127.4 . . ?
C9 C10 C6 107.6(2) . . ?
C9 C10 Fe 70.30(15) . . ?
C6 C10 Fe 68.33(13) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.7 . . ?
O1 C11 O2 124.4(2) . . ?
O1 C11 C1 123.7(2) . . ?
O2 C11 C1 111.8(2) . . ?
C17 C12 C13 118.7(2) . . ?
C17 C12 P1 120.41(19) . . ?
C13 C12 P1 120.83(18) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 118.5(2) . . ?
C23 C18 P1 119.57(17) . . ?
C19 C18 P1 121.84(18) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 119.1(2) . . ?
C29 C24 P2 118.00(17) . . ?
C25 C24 P2 122.86(17) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C35 118.7(2) . . ?
C31 C30 P2 121.89(17) . . ?
C35 C30 P2 119.28(17) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
O90 C90 C92 121.9(3) . . ?
O90 C90 C91 118.4(3) . . ?
C92 C90 C91 119.6(3) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.077

#===END

data_ml306
_database_code_depnum_ccdc_archive 'CCDC 700757'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H48 Cl Fe N O5 P2 Pd, 2(C4 H8 O2)'
_chemical_formula_sum            'C65 H64 Cl Fe N O9 P2 Pd'
_chemical_formula_weight         1262.81

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   13.0501(7)
_cell_length_b                   14.616(1)
_cell_length_c                   16.703(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.357(5)
_cell_angle_gamma                90.00
_cell_volume                     2967.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_exptl_special_details           
;
Contribution of the disordered solvent molecules to the scattering
was removed by SQUEEZE routine incorporated in the Platon program.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.005 0.000 743.7 245.6

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            21194
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11769
_reflns_number_gt                9534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0362P)^2^+2.5981P] 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   0.00(2)
_refine_ls_number_reflns         11769
_refine_ls_number_parameters     614
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Pd Pd 0.39044(3) 0.06408(2) 0.70426(2) 0.03224(9) Uani 1 1 d . . .
Fe Fe 0.20398(6) -0.09884(5) 0.81289(5) 0.03507(17) Uani 1 1 d . . .
P2 P 0.37681(11) 0.08621(8) 0.83815(8) 0.0330(3) Uani 1 1 d . . .
P1 P 0.34511(10) -0.09094(8) 0.67722(8) 0.0321(3) Uani 1 1 d . . .
O1 O 0.1630(3) 0.0502(3) 0.6102(2) 0.0444(9) Uani 1 1 d . . .
N1 N -0.0003(4) 0.0475(3) 0.6255(3) 0.0455(11) Uani 1 1 d . . .
H1 H -0.0401 0.0220 0.6504 0.043(16) Uiso 1 1 calc R . .
C1 C 0.1266(4) -0.0750(3) 0.6860(3) 0.0346(11) Uani 1 1 d . . .
C2 C 0.2257(4) -0.1264(3) 0.7016(3) 0.0324(10) Uani 1 1 d . . .
C3 C 0.2152(5) -0.2092(4) 0.7421(3) 0.0417(12) Uani 1 1 d . . .
H3 H 0.2675 -0.2555 0.7597 0.050 Uiso 1 1 calc R . .
C4 C 0.1112(4) -0.2092(4) 0.7509(4) 0.0424(12) Uani 1 1 d . . .
H4 H 0.0840 -0.2560 0.7754 0.051 Uiso 1 1 calc R . .
C5 C 0.0562(4) -0.1279(4) 0.7171(3) 0.0449(13) Uani 1 1 d . . .
H5 H -0.0134 -0.1111 0.7152 0.054 Uiso 1 1 calc R . .
C6 C 0.3065(4) 0.0036(3) 0.8800(3) 0.0354(11) Uani 1 1 d . . .
C7 C 0.3485(5) -0.0837(4) 0.9141(3) 0.0451(13) Uani 1 1 d . . .
H7 H 0.4165 -0.1076 0.9188 0.054 Uiso 1 1 calc R . .
C8 C 0.2678(5) -0.1283(4) 0.9403(4) 0.0544(15) Uani 1 1 d . . .
H8 H 0.2743 -0.1862 0.9646 0.065 Uiso 1 1 calc R . .
C9 C 0.1776(5) -0.0694(4) 0.9227(4) 0.0560(16) Uani 1 1 d . . .
H9 H 0.1137 -0.0819 0.9332 0.067 Uiso 1 1 calc R . .
C10 C 0.1996(5) 0.0116(4) 0.8866(3) 0.0469(13) Uani 1 1 d . . .
H10 H 0.1532 0.0620 0.8698 0.056 Uiso 1 1 calc R . .
C11 C 0.0987(4) 0.0131(3) 0.6386(3) 0.0350(11) Uani 1 1 d . . .
C12 C 0.3115(4) -0.1356(4) 0.5687(3) 0.0407(12) Uani 1 1 d . . .
C13 C 0.2077(5) -0.1203(4) 0.5072(4) 0.0545(16) Uani 1 1 d . . .
H13 H 0.1560 -0.0869 0.5213 0.065 Uiso 1 1 calc R . .
C14 C 0.1806(7) -0.1549(5) 0.4244(4) 0.074(2) Uani 1 1 d . . .
H14 H 0.1111 -0.1435 0.3835 0.089 Uiso 1 1 calc R . .
C15 C 0.2535(8) -0.2049(6) 0.4024(5) 0.082(3) Uani 1 1 d . . .
H15 H 0.2340 -0.2288 0.3473 0.099 Uiso 1 1 calc R . .
C16 C 0.3580(8) -0.2200(5) 0.4633(5) 0.079(2) Uani 1 1 d . . .
H16 H 0.4084 -0.2549 0.4489 0.094 Uiso 1 1 calc R . .
C17 C 0.3881(6) -0.1837(4) 0.5454(4) 0.0572(16) Uani 1 1 d . . .
H17 H 0.4594 -0.1916 0.5848 0.069 Uiso 1 1 calc R . .
C18 C 0.4561(5) -0.1657(4) 0.7429(4) 0.0381(13) Uani 1 1 d . . .
C19 C 0.4525(5) -0.2602(4) 0.7346(4) 0.0496(14) Uani 1 1 d . . .
H19 H 0.3906 -0.2873 0.6945 0.060 Uiso 1 1 calc R . .
C20 C 0.5380(6) -0.3149(5) 0.7839(5) 0.0634(18) Uani 1 1 d . . .
H20 H 0.5343 -0.3781 0.7769 0.076 Uiso 1 1 calc R . .
C21 C 0.6273(6) -0.2755(6) 0.8426(5) 0.072(2) Uani 1 1 d . . .
H21 H 0.6843 -0.3125 0.8770 0.086 Uiso 1 1 calc R . .
C22 C 0.6363(5) -0.1822(6) 0.8528(5) 0.069(2) Uani 1 1 d . . .
H22 H 0.6988 -0.1562 0.8932 0.083 Uiso 1 1 calc R . .
C23 C 0.5504(5) -0.1276(4) 0.8018(4) 0.0517(14) Uani 1 1 d . . .
H23 H 0.5564 -0.0644 0.8074 0.062 Uiso 1 1 calc R . .
C24 C 0.3032(4) 0.1912(3) 0.8428(3) 0.0389(12) Uani 1 1 d . . .
C25 C 0.3440(6) 0.2570(4) 0.9061(4) 0.0523(15) Uani 1 1 d . . .
H25 H 0.4129 0.2491 0.9489 0.063 Uiso 1 1 calc R . .
C26 C 0.2826(7) 0.3352(4) 0.9063(4) 0.070(2) Uani 1 1 d . . .
H26 H 0.3113 0.3790 0.9490 0.083 Uiso 1 1 calc R . .
C27 C 0.1806(7) 0.3481(5) 0.8441(5) 0.075(2) Uani 1 1 d . . .
H27 H 0.1396 0.3999 0.8449 0.089 Uiso 1 1 calc R . .
C28 C 0.1391(7) 0.2827(6) 0.7798(6) 0.084(2) Uani 1 1 d . . .
H28 H 0.0701 0.2908 0.7373 0.101 Uiso 1 1 calc R . .
C29 C 0.2006(6) 0.2051(4) 0.7789(5) 0.0591(17) Uani 1 1 d . . .
H29 H 0.1727 0.1621 0.7353 0.071 Uiso 1 1 calc R . .
C30 C 0.5094(4) 0.0945(3) 0.9258(3) 0.0327(10) Uani 1 1 d . . .
C31 C 0.6047(5) 0.0945(4) 0.9080(4) 0.0461(13) Uani 1 1 d . . .
H31 H 0.6002 0.0907 0.8512 0.055 Uiso 1 1 calc R . .
C32 C 0.7079(5) 0.1001(4) 0.9739(4) 0.0576(16) Uani 1 1 d . . .
H32 H 0.7717 0.0990 0.9614 0.069 Uiso 1 1 calc R . .
C33 C 0.7137(5) 0.1071(4) 1.0574(4) 0.0552(15) Uani 1 1 d . . .
H33 H 0.7820 0.1106 1.1018 0.066 Uiso 1 1 calc R . .
C34 C 0.6179(5) 0.1090(4) 1.0763(4) 0.0502(14) Uani 1 1 d . . .
H34 H 0.6224 0.1166 1.1328 0.060 Uiso 1 1 calc R . .
C35 C 0.5175(4) 0.0996(3) 1.0118(3) 0.0403(12) Uani 1 1 d . . .
H35 H 0.4542 0.0966 1.0249 0.048 Uiso 1 1 calc R . .
C36 C -0.0446(5) 0.1268(4) 0.5705(4) 0.0569(16) Uani 1 1 d . . .
H36A H 0.0147 0.1691 0.5754 0.068 Uiso 1 1 calc R . .
H36B H -0.0971 0.1581 0.5897 0.068 Uiso 1 1 calc R . .
C37 C -0.1010(5) 0.0984(4) 0.4767(4) 0.0516(15) Uani 1 1 d . . .
C38 C -0.2119(6) 0.0876(4) 0.4426(5) 0.0696(19) Uani 1 1 d . . .
H38 H -0.2543 0.1012 0.4753 0.083 Uiso 1 1 calc R . .
C39 C -0.2633(6) 0.0555(6) 0.3566(5) 0.0772(19) Uani 1 1 d . . .
H39 H -0.3393 0.0480 0.3336 0.093 Uiso 1 1 calc R . .
C40 C -0.2026(7) 0.0359(5) 0.3084(5) 0.079(2) Uani 1 1 d . . .
H40 H -0.2363 0.0133 0.2529 0.094 Uiso 1 1 calc R . .
C41 C -0.0897(7) 0.0496(6) 0.3422(4) 0.077(2) Uani 1 1 d . . .
H41 H -0.0484 0.0393 0.3080 0.092 Uiso 1 1 calc R . .
C42 C -0.0377(5) 0.0785(5) 0.4262(4) 0.0635(17) Uani 1 1 d . . .
H42 H 0.0384 0.0847 0.4492 0.076 Uiso 1 1 calc R . .
C43 C 0.4046(5) 0.0941(3) 0.5762(3) 0.0415(13) Uani 1 1 d . . .
H43 H 0.3298 0.0893 0.5655 0.050 Uiso 1 1 calc R . .
C44 C 0.4658(5) 0.1555(4) 0.6383(3) 0.0409(12) Uani 1 1 d . . .
H44 H 0.5409 0.1601 0.6495 0.049 Uiso 1 1 calc R . .
C45 C 0.4208(5) 0.2109(4) 0.6851(3) 0.0430(12) Uani 1 1 d . . .
H45 H 0.3467 0.2042 0.6766 0.052 Uiso 1 1 calc R . .
C46 C 0.4510(5) 0.0368(4) 0.5266(3) 0.0465(14) Uani 1 1 d . . .
C47 C 0.5590(5) 0.0048(5) 0.5648(4) 0.0612(17) Uani 1 1 d . . .
H47 H 0.5981 0.0163 0.6227 0.073 Uiso 1 1 calc R . .
C48 C 0.6085(7) -0.0443(5) 0.5169(5) 0.080(2) Uani 1 1 d . . .
H48 H 0.6802 -0.0655 0.5425 0.096 Uiso 1 1 calc R . .
C49 C 0.5505(8) -0.0606(6) 0.4324(6) 0.095(3) Uani 1 1 d . . .
H49 H 0.5838 -0.0924 0.4001 0.115 Uiso 1 1 calc R . .
C50 C 0.4428(9) -0.0310(6) 0.3932(5) 0.088(3) Uani 1 1 d . . .
H50 H 0.4035 -0.0435 0.3355 0.106 Uiso 1 1 calc R . .
C51 C 0.3946(6) 0.0177(4) 0.4418(4) 0.0612(17) Uani 1 1 d . . .
H51 H 0.3224 0.0378 0.4159 0.073 Uiso 1 1 calc R . .
C52 C 0.4862(5) 0.2799(4) 0.7477(4) 0.0431(14) Uani 1 1 d . . .
C53 C 0.5986(5) 0.2783(4) 0.7830(4) 0.0498(14) Uani 1 1 d . . .
H53 H 0.6359 0.2296 0.7703 0.060 Uiso 1 1 calc R . .
C54 C 0.6597(7) 0.3482(5) 0.8381(4) 0.069(2) Uani 1 1 d . . .
H54 H 0.7361 0.3456 0.8611 0.083 Uiso 1 1 calc R . .
C55 C 0.6048(7) 0.4198(4) 0.8570(4) 0.065(2) Uani 1 1 d . . .
H55 H 0.6437 0.4668 0.8926 0.078 Uiso 1 1 calc R . .
C56 C 0.4887(7) 0.4217(4) 0.8220(4) 0.0662(18) Uani 1 1 d . . .
H56 H 0.4509 0.4696 0.8355 0.079 Uiso 1 1 calc R . .
C57 C 0.4312(6) 0.3531(4) 0.7679(4) 0.0538(15) Uani 1 1 d . . .
H57 H 0.3548 0.3554 0.7445 0.065 Uiso 1 1 calc R . .
Cl Cl 0.15971(14) 0.55392(19) 0.22136(11) 0.0784(5) Uani 1 1 d . . .
O2 O 0.1658(5) 0.5061(5) 0.2964(4) 0.118(2) Uani 1 1 d . . .
O3 O 0.2624(5) 0.5750(9) 0.2257(5) 0.191(5) Uani 1 1 d . . .
O4 O 0.0956(10) 0.6320(8) 0.2142(7) 0.228(6) Uani 1 1 d . . .
O5 O 0.1113(10) 0.5029(9) 0.1500(6) 0.218(5) 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
Pd 0.04202(19) 0.03017(17) 0.02993(16) -0.00297(18) 0.01953(14) -0.00250(19)
Fe 0.0366(4) 0.0384(4) 0.0343(4) 0.0025(3) 0.0177(3) -0.0021(3)
P2 0.0410(7) 0.0329(8) 0.0288(6) -0.0005(4) 0.0172(5) -0.0015(5)
P1 0.0367(7) 0.0287(6) 0.0354(6) -0.0025(5) 0.0185(6) -0.0005(5)
O1 0.0389(18) 0.047(2) 0.0475(19) 0.0086(18) 0.0158(15) -0.0027(17)
N1 0.047(2) 0.045(3) 0.051(2) 0.007(2) 0.026(2) 0.010(2)
C1 0.030(3) 0.040(3) 0.033(2) -0.005(2) 0.012(2) -0.003(2)
C2 0.036(3) 0.028(3) 0.037(3) -0.0038(19) 0.019(2) -0.0056(19)
C3 0.047(3) 0.034(3) 0.046(3) -0.003(2) 0.019(3) 0.001(2)
C4 0.045(3) 0.038(3) 0.053(3) 0.000(2) 0.028(3) -0.011(2)
C5 0.038(3) 0.054(4) 0.045(3) -0.009(2) 0.019(3) -0.008(2)
C6 0.042(3) 0.039(3) 0.030(3) 0.002(2) 0.018(2) 0.001(2)
C7 0.047(3) 0.046(3) 0.040(3) 0.003(2) 0.013(2) -0.006(3)
C8 0.074(4) 0.050(4) 0.041(3) 0.009(2) 0.023(3) -0.016(3)
C9 0.062(4) 0.068(4) 0.051(4) -0.001(3) 0.036(3) -0.017(3)
C10 0.059(4) 0.048(3) 0.046(3) -0.006(2) 0.033(3) -0.002(3)
C11 0.036(3) 0.036(3) 0.031(3) -0.005(2) 0.010(2) -0.002(2)
C12 0.047(3) 0.042(3) 0.040(3) -0.012(2) 0.023(3) -0.013(2)
C13 0.066(4) 0.059(4) 0.046(3) -0.022(3) 0.029(3) -0.018(3)
C14 0.092(5) 0.088(5) 0.045(4) -0.019(3) 0.027(4) -0.039(4)
C15 0.120(7) 0.087(5) 0.056(4) -0.032(4) 0.053(5) -0.053(5)
C16 0.121(7) 0.063(5) 0.082(5) -0.023(4) 0.074(6) 0.001(4)
C17 0.077(4) 0.046(4) 0.064(4) -0.006(3) 0.044(4) 0.001(3)
C18 0.039(3) 0.041(3) 0.040(3) 0.001(2) 0.021(2) 0.009(2)
C19 0.040(3) 0.040(3) 0.073(4) 0.003(3) 0.026(3) 0.000(2)
C20 0.065(5) 0.045(4) 0.093(6) 0.016(3) 0.044(4) 0.013(3)
C21 0.060(5) 0.080(6) 0.078(5) 0.034(4) 0.028(4) 0.037(4)
C22 0.042(4) 0.093(6) 0.062(5) -0.011(4) 0.007(3) 0.010(4)
C23 0.046(3) 0.051(4) 0.053(4) -0.008(3) 0.012(3) 0.007(3)
C24 0.051(3) 0.035(3) 0.037(3) 0.002(2) 0.024(3) 0.003(2)
C25 0.071(4) 0.044(3) 0.040(3) -0.003(3) 0.018(3) 0.007(3)
C26 0.123(7) 0.036(3) 0.063(4) -0.005(3) 0.050(5) 0.018(4)
C27 0.092(6) 0.061(4) 0.079(5) 0.007(4) 0.040(5) 0.028(4)
C28 0.078(5) 0.079(6) 0.092(6) 0.017(5) 0.028(5) 0.043(4)
C29 0.060(4) 0.046(4) 0.068(4) 0.002(3) 0.019(4) 0.015(3)
C30 0.038(3) 0.033(3) 0.027(2) -0.0036(17) 0.013(2) -0.0038(18)
C31 0.050(3) 0.046(3) 0.046(3) -0.008(2) 0.022(3) -0.008(2)
C32 0.042(3) 0.062(4) 0.074(4) -0.009(3) 0.027(3) -0.008(3)
C33 0.041(3) 0.057(4) 0.054(4) -0.001(3) 0.001(3) -0.007(3)
C34 0.065(4) 0.044(3) 0.038(3) -0.002(2) 0.013(3) -0.011(3)
C35 0.045(3) 0.042(3) 0.037(3) 0.001(2) 0.018(2) -0.009(2)
C36 0.066(4) 0.050(4) 0.058(4) -0.001(3) 0.027(3) 0.016(3)
C37 0.052(4) 0.048(3) 0.046(3) 0.007(2) 0.007(3) 0.011(2)
C38 0.064(4) 0.055(5) 0.082(5) 0.008(3) 0.019(4) 0.017(3)
C39 0.064(4) 0.061(4) 0.087(5) 0.008(5) 0.004(4) 0.006(4)
C40 0.091(6) 0.069(5) 0.055(4) 0.010(3) 0.001(4) 0.007(4)
C41 0.097(5) 0.075(6) 0.056(4) 0.001(4) 0.027(4) -0.009(5)
C42 0.061(4) 0.076(5) 0.054(3) 0.009(3) 0.021(3) 0.005(4)
C43 0.051(3) 0.046(3) 0.034(3) -0.004(2) 0.022(2) -0.003(2)
C44 0.053(3) 0.041(3) 0.039(3) 0.002(2) 0.029(3) -0.008(2)
C45 0.058(4) 0.039(3) 0.039(3) 0.002(2) 0.026(3) -0.001(2)
C46 0.060(4) 0.047(3) 0.044(3) -0.007(2) 0.032(3) -0.014(2)
C47 0.063(4) 0.065(4) 0.066(4) -0.020(3) 0.035(4) -0.014(3)
C48 0.070(5) 0.091(6) 0.098(6) -0.027(4) 0.055(5) -0.011(4)
C49 0.112(7) 0.114(7) 0.089(6) -0.046(5) 0.071(6) -0.013(6)
C50 0.146(9) 0.083(6) 0.061(5) -0.028(4) 0.069(6) -0.036(6)
C51 0.084(5) 0.067(4) 0.038(3) -0.014(3) 0.029(3) -0.016(3)
C52 0.061(4) 0.033(3) 0.044(3) -0.001(2) 0.029(3) -0.009(3)
C53 0.070(4) 0.034(3) 0.052(4) 0.003(2) 0.030(3) 0.000(3)
C54 0.084(5) 0.065(5) 0.053(4) 0.005(3) 0.017(4) -0.016(4)
C55 0.118(6) 0.037(3) 0.039(3) -0.004(3) 0.026(4) -0.009(4)
C56 0.104(6) 0.036(3) 0.056(4) -0.010(3) 0.025(4) -0.001(3)
C57 0.077(4) 0.041(3) 0.047(3) -0.003(3) 0.026(3) 0.003(3)
Cl 0.0617(9) 0.1098(17) 0.0692(10) 0.0098(13) 0.0303(8) -0.0126(12)
O2 0.086(4) 0.175(7) 0.112(5) 0.054(5) 0.057(4) 0.001(4)
O3 0.077(4) 0.374(14) 0.133(5) 0.079(8) 0.051(4) -0.059(7)
O4 0.267(13) 0.231(12) 0.187(10) 0.075(9) 0.085(10) 0.154(10)
O5 0.256(12) 0.270(13) 0.109(7) -0.058(8) 0.043(7) -0.109(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
Pd C44 2.181(5) . ?
Pd C45 2.226(5) . ?
Pd C43 2.257(5) . ?
Pd P2 2.3296(12) . ?
Pd P1 2.3438(13) . ?
Fe C1 2.018(5) . ?
Fe C2 2.020(5) . ?
Fe C8 2.028(6) . ?
Fe C9 2.032(6) . ?
Fe C7 2.036(5) . ?
Fe C3 2.036(5) . ?
Fe C10 2.044(5) . ?
Fe C6 2.048(5) . ?
Fe C5 2.052(5) . ?
Fe C4 2.056(5) . ?
P2 C6 1.805(5) . ?
P2 C30 1.819(5) . ?
P2 C24 1.827(5) . ?
P1 C2 1.824(5) . ?
P1 C12 1.824(5) . ?
P1 C18 1.827(6) . ?
O1 C11 1.229(6) . ?
N1 C11 1.328(6) . ?
N1 C36 1.461(7) . ?
N1 H1 0.8600 . ?
C1 C2 1.435(7) . ?
C1 C5 1.435(7) . ?
C1 C11 1.486(7) . ?
C2 C3 1.416(7) . ?
C3 C4 1.417(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.423(7) . ?
C6 C10 1.443(7) . ?
C7 C8 1.436(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C17 1.388(8) . ?
C12 C13 1.388(8) . ?
C13 C14 1.391(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.382(8) . ?
C18 C19 1.387(8) . ?
C19 C20 1.377(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.384(8) . ?
C24 C29 1.391(8) . ?
C25 C26 1.396(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.380(7) . ?
C30 C35 1.403(6) . ?
C31 C32 1.397(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.367(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.526(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.357(9) . ?
C37 C42 1.410(8) . ?
C38 C39 1.425(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.351(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.384(7) . ?
C43 C46 1.456(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(7) . ?
C44 H44 0.9300 . ?
C45 C52 1.480(8) . ?
C45 H45 0.9300 . ?
C46 C51 1.366(8) . ?
C46 C47 1.399(9) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.358(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.367(9) . ?
C52 C57 1.396(8) . ?
C53 C54 1.411(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.412(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.375(8) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
Cl O3 1.351(5) . ?
Cl O5 1.352(9) . ?
Cl O4 1.395(9) . ?
Cl O2 1.412(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Pd C45 36.86(19) . . ?
C44 Pd C43 36.30(19) . . ?
C45 Pd C43 66.14(18) . . ?
C44 Pd P2 127.30(14) . . ?
C45 Pd P2 94.84(13) . . ?
C43 Pd P2 160.79(13) . . ?
C44 Pd P1 128.59(14) . . ?
C45 Pd P1 161.74(13) . . ?
C43 Pd P1 96.18(13) . . ?
P2 Pd P1 102.53(4) . . ?
C1 Fe C2 41.63(19) . . ?
C1 Fe C8 174.4(2) . . ?
C2 Fe C8 141.4(2) . . ?
C1 Fe C9 136.6(2) . . ?
C2 Fe C9 178.3(2) . . ?
C8 Fe C9 40.3(2) . . ?
C1 Fe C7 144.2(2) . . ?
C2 Fe C7 112.8(2) . . ?
C8 Fe C7 41.4(2) . . ?
C9 Fe C7 68.7(2) . . ?
C1 Fe C3 68.9(2) . . ?
C2 Fe C3 40.9(2) . . ?
C8 Fe C3 110.6(2) . . ?
C9 Fe C3 139.8(2) . . ?
C7 Fe C3 109.2(2) . . ?
C1 Fe C10 112.5(2) . . ?
C2 Fe C10 139.1(2) . . ?
C8 Fe C10 68.1(2) . . ?
C9 Fe C10 40.4(2) . . ?
C7 Fe C10 68.5(2) . . ?
C3 Fe C10 177.6(2) . . ?
C1 Fe C6 115.21(19) . . ?
C2 Fe C6 111.52(18) . . ?
C8 Fe C6 69.2(2) . . ?
C9 Fe C6 69.1(2) . . ?
C7 Fe C6 40.8(2) . . ?
C3 Fe C6 136.5(2) . . ?
C10 Fe C6 41.3(2) . . ?
C1 Fe C5 41.3(2) . . ?
C2 Fe C5 69.4(2) . . ?
C8 Fe C5 133.1(2) . . ?
C9 Fe C5 109.1(2) . . ?
C7 Fe C5 173.5(2) . . ?
C3 Fe C5 68.2(2) . . ?
C10 Fe C5 114.1(2) . . ?
C6 Fe C5 145.0(2) . . ?
C1 Fe C4 68.2(2) . . ?
C2 Fe C4 68.55(19) . . ?
C8 Fe C4 107.6(2) . . ?
C9 Fe C4 111.0(2) . . ?
C7 Fe C4 134.5(2) . . ?
C3 Fe C4 40.5(2) . . ?
C10 Fe C4 141.5(2) . . ?
C6 Fe C4 175.2(2) . . ?
C5 Fe C4 39.8(2) . . ?
C6 P2 C30 101.7(2) . . ?
C6 P2 C24 101.3(2) . . ?
C30 P2 C24 105.7(2) . . ?
C6 P2 Pd 120.40(16) . . ?
C30 P2 Pd 113.51(15) . . ?
C24 P2 Pd 112.51(16) . . ?
C2 P1 C12 101.8(2) . . ?
C2 P1 C18 104.5(2) . . ?
C12 P1 C18 103.5(3) . . ?
C2 P1 Pd 114.09(15) . . ?
C12 P1 Pd 119.32(18) . . ?
C18 P1 Pd 111.90(19) . . ?
C11 N1 C36 122.8(5) . . ?
C11 N1 H1 118.6 . . ?
C36 N1 H1 118.6 . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 C11 125.5(4) . . ?
C5 C1 C11 126.5(4) . . ?
C2 C1 Fe 69.3(3) . . ?
C5 C1 Fe 70.6(3) . . ?
C11 C1 Fe 129.8(3) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 P1 126.1(4) . . ?
C1 C2 P1 126.7(4) . . ?
C3 C2 Fe 70.2(3) . . ?
C1 C2 Fe 69.1(3) . . ?
P1 C2 Fe 124.5(3) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 Fe 69.0(3) . . ?
C4 C3 Fe 70.5(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 109.1(5) . . ?
C5 C4 Fe 70.0(3) . . ?
C3 C4 Fe 69.0(3) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.6(5) . . ?
C4 C5 Fe 70.3(3) . . ?
C1 C5 Fe 68.1(3) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 127.0 . . ?
C7 C6 C10 106.6(5) . . ?
C7 C6 P2 125.4(4) . . ?
C10 C6 P2 128.1(4) . . ?
C7 C6 Fe 69.2(3) . . ?
C10 C6 Fe 69.2(3) . . ?
P2 C6 Fe 126.9(2) . . ?
C6 C7 C8 108.1(5) . . ?
C6 C7 Fe 70.1(3) . . ?
C8 C7 Fe 69.0(3) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 Fe 70.0(3) . . ?
C7 C8 Fe 69.6(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.6(5) . . ?
C8 C9 Fe 69.7(3) . . ?
C10 C9 Fe 70.3(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 125.9 . . ?
C9 C10 C6 108.6(5) . . ?
C9 C10 Fe 69.4(3) . . ?
C6 C10 Fe 69.5(3) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 127.0 . . ?
O1 C11 N1 122.0(5) . . ?
O1 C11 C1 121.2(4) . . ?
N1 C11 C1 116.8(4) . . ?
C17 C12 C13 118.9(5) . . ?
C17 C12 P1 121.5(5) . . ?
C13 C12 P1 119.6(4) . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 121.1(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 117.4(5) . . ?
C23 C18 P1 119.5(4) . . ?
C19 C18 P1 123.0(5) . . ?
C20 C19 C18 121.9(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C18 C23 C22 121.1(6) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C29 118.7(5) . . ?
C25 C24 P2 123.7(4) . . ?
C29 C24 P2 117.6(4) . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.2(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.5(7) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 P2 119.6(4) . . ?
C35 C30 P2 121.5(4) . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
N1 C36 C37 111.2(5) . . ?
N1 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N1 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 119.4(6) . . ?
C38 C37 C36 120.4(6) . . ?
C42 C37 C36 120.1(6) . . ?
C37 C38 C39 120.1(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.5(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.6(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 119.5(6) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C44 C43 C46 123.6(5) . . ?
C44 C43 Pd 68.9(3) . . ?
C46 C43 Pd 128.5(4) . . ?
C44 C43 H43 118.2 . . ?
C46 C43 H43 118.2 . . ?
Pd C43 H43 73.9 . . ?
C43 C44 C45 123.4(5) . . ?
C43 C44 Pd 74.8(3) . . ?
C45 C44 Pd 73.3(3) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
Pd C44 H44 125.3 . . ?
C44 C45 C52 122.6(5) . . ?
C44 C45 Pd 69.8(3) . . ?
C52 C45 Pd 130.0(4) . . ?
C44 C45 H45 118.7 . . ?
C52 C45 H45 118.7 . . ?
Pd C45 H45 72.0 . . ?
C51 C46 C47 118.5(5) . . ?
C51 C46 C43 121.9(6) . . ?
C47 C46 C43 119.4(5) . . ?
C48 C47 C46 120.6(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.2(8) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 121.4(7) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C51 118.8(7) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C46 C51 C50 121.5(8) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C53 C52 C57 118.3(6) . . ?
C53 C52 C45 123.0(5) . . ?
C57 C52 C45 118.5(6) . . ?
C52 C53 C54 122.1(6) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C55 C54 C53 119.0(7) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 119.5(6) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 120.3(6) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C52 120.8(7) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
O3 Cl O5 108.0(7) . . ?
O3 Cl O4 111.7(8) . . ?
O5 Cl O4 107.6(8) . . ?
O3 Cl O2 109.3(4) . . ?
O5 Cl O2 111.5(6) . . ?
O4 Cl O2 108.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.078

#===END