# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) 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        'Lopez, Concepcion'
_publ_contact_author_email       conchi.lopez@qi.ub.es

_publ_section_title              
;
Influence of the Substituent R1 on the Reactivity
of [(\,C5-C5H5)Fe{(\,C5-C5H4)CCH=NC(R1)COH}] {R1 = CCH2CCH2C
or 1,2-C6H4} with Platinum(II) and on the Properties of the Complexes.
;
loop_
_publ_author_name
C.Lopez
S.Perez
X.Solans
M.Font-Bardia
T.Calvet

data_1
_database_code_depnum_ccdc_archive 'CCDC 734801'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H20 Cl Fe N O2 Pt S'
_chemical_formula_sum            'C15 H20 Cl Fe N O2 Pt S'
_chemical_formula_weight         564.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.841(5)
_cell_length_b                   10.090(4)
_cell_length_c                   10.239(4)
_cell_angle_alpha                82.85(3)
_cell_angle_beta                 61.73(2)
_cell_angle_gamma                76.85(3)
_cell_volume                     871.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5541
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            garnet
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    9.124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6864
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         29.93
_reflns_number_total             3622
_reflns_number_gt                3494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MARXDS
_computing_cell_refinement       AUTOMAR
_computing_data_reduction        MARSCALE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

_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^)+(0.0418P)^2^+0.8853P] 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     SHELXL
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3622
_refine_ls_number_parameters     200
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.224
_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
Pt Pt -0.128741(18) 0.128528(16) 0.352201(18) 0.03467(10) Uani 1 1 d U . .
Fe Fe 0.21310(9) 0.27979(8) 0.19890(10) 0.0459(2) Uani 1 1 d U . .
Cl Cl -0.28754(17) 0.01050(16) 0.30733(19) 0.0510(3) Uani 1 1 d U . .
S S -0.31983(14) 0.30805(13) 0.42423(15) 0.0378(3) Uani 1 1 d U . .
O1 O 0.2590(7) -0.1375(7) 0.0004(7) 0.0829(18) Uani 1 1 d . . .
H1 H 0.2852 -0.1375 -0.0885 0.124 Uiso 1 1 calc R . .
O2 O -0.3011(5) 0.4251(5) 0.4811(6) 0.0548(11) Uani 1 1 d . . .
N1 N 0.0564(5) -0.0376(4) 0.2964(5) 0.0382(9) Uani 1 1 d U . .
C1 C 0.4129(8) 0.3068(8) 0.0093(9) 0.0642(19) Uani 1 1 d . . .
H1A H 0.5147 0.2874 -0.0016 0.077 Uiso 1 1 calc R . .
C2 C 0.3070(9) 0.4308(8) 0.0551(9) 0.0661(18) Uani 1 1 d U . .
H2 H 0.3255 0.5085 0.0792 0.079 Uiso 1 1 calc R . .
C3 C 0.1636(9) 0.4149(9) 0.0578(10) 0.074(2) Uani 1 1 d U . .
H3 H 0.0723 0.4807 0.0846 0.088 Uiso 1 1 calc R . .
C4 C 0.1864(11) 0.2845(10) 0.0133(9) 0.074(2) Uani 1 1 d . . .
H4 H 0.1119 0.2482 0.0052 0.089 Uiso 1 1 calc R . .
C5 C 0.3382(10) 0.2154(9) -0.0177(8) 0.070(2) Uani 1 1 d . . .
H5 H 0.3823 0.1264 -0.0499 0.084 Uiso 1 1 calc R . .
C6 C 0.0253(6) 0.2107(5) 0.3783(6) 0.0374(10) Uani 1 1 d U . .
C7 C 0.0425(7) 0.3343(7) 0.4098(8) 0.0540(15) Uani 1 1 d . . .
H7 H -0.0338 0.4135 0.4350 0.065 Uiso 1 1 calc R . .
C8 C 0.1971(8) 0.3201(8) 0.3975(9) 0.0598(16) Uani 1 1 d . . .
H8 H 0.2378 0.3869 0.4147 0.072 Uiso 1 1 calc R . .
C9 C 0.2748(6) 0.1850(6) 0.3540(7) 0.0472(12) Uani 1 1 d . . .
H9 H 0.3779 0.1475 0.3347 0.057 Uiso 1 1 calc R . .
C10 C 0.1693(6) 0.1166(5) 0.3448(6) 0.0390(10) Uani 1 1 d . . .
C11 C 0.1805(6) -0.0124(5) 0.2954(6) 0.0371(10) Uani 1 1 d . . .
H11 H 0.2734 -0.0768 0.2635 0.045 Uiso 1 1 calc R . .
C12 C 0.0625(9) -0.1670(6) 0.2433(8) 0.0543(15) Uani 1 1 d U . .
H12A H -0.0385 -0.1941 0.3020 0.065 Uiso 1 1 calc R . .
H12B H 0.1408 -0.2356 0.2585 0.065 Uiso 1 1 calc R . .
C13 C 0.1011(9) -0.1634(8) 0.0844(8) 0.0618(16) Uani 1 1 d . . .
H13A H 0.0952 -0.2496 0.0567 0.074 Uiso 1 1 calc R . .
H13B H 0.0277 -0.0919 0.0654 0.074 Uiso 1 1 calc R . .
C14 C -0.3752(8) 0.3671(7) 0.2853(7) 0.0534(14) Uani 1 1 d . . .
H14A H -0.2891 0.3984 0.2012 0.080 Uiso 1 1 calc R . .
H14B H -0.4640 0.4409 0.3222 0.080 Uiso 1 1 calc R . .
H14C H -0.4029 0.2946 0.2561 0.080 Uiso 1 1 calc R . .
C15 C -0.4991(7) 0.2598(7) 0.5619(8) 0.0549(15) Uani 1 1 d U . .
H15A H -0.4883 0.2260 0.6490 0.082 Uiso 1 1 calc R . .
H15B H -0.5218 0.1899 0.5238 0.082 Uiso 1 1 calc R . .
H15C H -0.5834 0.3375 0.5866 0.082 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
Pt 0.03119(13) 0.03338(13) 0.03674(13) -0.00087(8) -0.01316(10) -0.00684(7)
Fe 0.0394(4) 0.0467(4) 0.0529(4) 0.0034(3) -0.0217(4) -0.0124(3)
Cl 0.0469(7) 0.0485(7) 0.0599(8) -0.0048(6) -0.0240(6) -0.0126(5)
S 0.0314(5) 0.0360(6) 0.0414(6) -0.0038(5) -0.0130(5) -0.0048(4)
O1 0.067(3) 0.095(4) 0.073(3) -0.008(3) -0.024(3) -0.004(3)
O2 0.045(2) 0.051(2) 0.071(3) -0.015(2) -0.027(2) -0.0066(17)
N1 0.0335(19) 0.0348(19) 0.040(2) -0.0034(16) -0.0146(18) 0.0013(15)
C1 0.052(3) 0.075(4) 0.060(4) 0.018(3) -0.022(3) -0.022(3)
C2 0.066(4) 0.061(4) 0.073(4) 0.014(3) -0.033(4) -0.023(3)
C3 0.061(4) 0.082(5) 0.078(5) 0.022(4) -0.037(4) -0.017(3)
C4 0.087(5) 0.090(6) 0.060(4) 0.015(4) -0.039(4) -0.042(4)
C5 0.080(5) 0.073(4) 0.048(3) 0.004(3) -0.021(4) -0.021(4)
C6 0.0318(19) 0.038(2) 0.045(2) -0.0037(18) -0.0193(15) -0.0064(16)
C7 0.046(3) 0.054(3) 0.066(4) -0.013(3) -0.026(3) -0.010(2)
C8 0.051(3) 0.069(4) 0.067(4) -0.011(3) -0.031(3) -0.015(3)
C9 0.041(3) 0.057(3) 0.051(3) -0.003(3) -0.025(2) -0.012(2)
C10 0.033(2) 0.045(2) 0.041(2) -0.004(2) -0.018(2) -0.0071(18)
C11 0.034(2) 0.038(2) 0.039(2) -0.0018(18) -0.018(2) -0.0041(17)
C12 0.057(3) 0.040(3) 0.061(4) -0.006(2) -0.023(3) -0.009(2)
C13 0.064(4) 0.061(4) 0.064(4) -0.008(3) -0.033(3) -0.005(3)
C14 0.053(3) 0.053(3) 0.049(3) -0.003(3) -0.021(3) -0.005(2)
C15 0.041(2) 0.061(3) 0.056(3) -0.006(3) -0.012(2) -0.017(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
Pt C6 2.016(5) . ?
Pt N1 2.078(4) . ?
Pt S 2.1977(16) . ?
Pt Cl 2.3947(19) . ?
Fe C3 2.014(8) . ?
Fe C9 2.019(6) . ?
Fe C4 2.032(9) . ?
Fe C2 2.033(7) . ?
Fe C8 2.049(8) . ?
Fe C1 2.050(7) . ?
Fe C7 2.056(7) . ?
Fe C10 2.056(6) . ?
Fe C5 2.065(7) . ?
Fe C6 2.080(5) . ?
S O2 1.463(5) . ?
S C14 1.747(7) . ?
S C15 1.789(6) . ?
O1 C13 1.444(10) . ?
O1 H1 0.8200 . ?
N1 C11 1.298(7) . ?
N1 C12 1.454(8) . ?
C1 C2 1.400(11) . ?
C1 C5 1.425(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.443(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 C10 1.427(7) . ?
C7 C8 1.440(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.417(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.483(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C6 Pt N1 80.5(2) . . ?
C6 Pt S 95.88(15) . . ?
N1 Pt S 175.54(14) . . ?
C6 Pt Cl 173.57(14) . . ?
N1 Pt Cl 93.21(15) . . ?
S Pt Cl 90.45(6) . . ?
C3 Fe C9 165.7(3) . . ?
C3 Fe C4 39.9(4) . . ?
C9 Fe C4 153.4(3) . . ?
C3 Fe C2 41.8(3) . . ?
C9 Fe C2 127.1(3) . . ?
C4 Fe C2 68.3(4) . . ?
C3 Fe C8 127.1(4) . . ?
C9 Fe C8 40.6(3) . . ?
C4 Fe C8 165.2(3) . . ?
C2 Fe C8 106.4(4) . . ?
C3 Fe C1 68.4(3) . . ?
C9 Fe C1 108.8(3) . . ?
C4 Fe C1 67.6(4) . . ?
C2 Fe C1 40.1(3) . . ?
C8 Fe C1 117.9(3) . . ?
C3 Fe C7 107.1(3) . . ?
C9 Fe C7 68.3(3) . . ?
C4 Fe C7 127.9(3) . . ?
C2 Fe C7 117.6(3) . . ?
C8 Fe C7 41.1(3) . . ?
C1 Fe C7 151.6(3) . . ?
C3 Fe C10 151.6(3) . . ?
C9 Fe C10 40.6(2) . . ?
C4 Fe C10 120.3(3) . . ?
C2 Fe C10 166.2(3) . . ?
C8 Fe C10 67.9(3) . . ?
C1 Fe C10 130.2(3) . . ?
C7 Fe C10 67.0(2) . . ?
C3 Fe C5 67.6(4) . . ?
C9 Fe C5 120.0(3) . . ?
C4 Fe C5 39.8(4) . . ?
C2 Fe C5 68.0(3) . . ?
C8 Fe C5 152.6(3) . . ?
C1 Fe C5 40.5(3) . . ?
C7 Fe C5 165.8(3) . . ?
C10 Fe C5 110.9(3) . . ?
C3 Fe C6 117.3(3) . . ?
C9 Fe C6 68.4(2) . . ?
C4 Fe C6 109.4(3) . . ?
C2 Fe C6 150.8(3) . . ?
C8 Fe C6 68.0(3) . . ?
C1 Fe C6 168.2(3) . . ?
C7 Fe C6 39.3(2) . . ?
C10 Fe C6 40.36(19) . . ?
C5 Fe C6 130.0(3) . . ?
O2 S C14 107.9(3) . . ?
O2 S C15 107.0(3) . . ?
C14 S C15 99.1(4) . . ?
O2 S Pt 119.4(2) . . ?
C14 S Pt 111.2(2) . . ?
C15 S Pt 110.2(2) . . ?
C13 O1 H1 109.5 . . ?
C11 N1 C12 119.9(5) . . ?
C11 N1 Pt 113.8(3) . . ?
C12 N1 Pt 125.8(4) . . ?
C2 C1 C5 108.4(7) . . ?
C2 C1 Fe 69.3(4) . . ?
C5 C1 Fe 70.3(4) . . ?
C2 C1 H1A 125.8 . . ?
C5 C1 H1A 125.8 . . ?
Fe C1 H1A 126.2 . . ?
C1 C2 C3 106.9(8) . . ?
C1 C2 Fe 70.6(4) . . ?
C3 C2 Fe 68.4(4) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Fe C2 H2 126.0 . . ?
C4 C3 C2 107.8(7) . . ?
C4 C3 Fe 70.7(5) . . ?
C2 C3 Fe 69.8(5) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 124.9 . . ?
C3 C4 C5 109.7(8) . . ?
C3 C4 Fe 69.4(5) . . ?
C5 C4 Fe 71.4(5) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe C4 H4 125.7 . . ?
C4 C5 C1 107.2(7) . . ?
C4 C5 Fe 68.8(5) . . ?
C1 C5 Fe 69.2(4) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 127.2 . . ?
C7 C6 C10 107.3(5) . . ?
C7 C6 Pt 140.6(4) . . ?
C10 C6 Pt 112.0(4) . . ?
C7 C6 Fe 69.4(3) . . ?
C10 C6 Fe 68.9(3) . . ?
Pt C6 Fe 122.1(3) . . ?
C6 C7 C8 109.3(6) . . ?
C6 C7 Fe 71.3(3) . . ?
C8 C7 Fe 69.2(4) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
Fe C7 H7 125.7 . . ?
C9 C8 C7 106.6(6) . . ?
C9 C8 Fe 68.5(4) . . ?
C7 C8 Fe 69.7(4) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.4(5) . . ?
C8 C9 Fe 70.8(4) . . ?
C10 C9 Fe 71.1(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 123.9 . . ?
C9 C10 C11 135.4(5) . . ?
C9 C10 C6 108.4(5) . . ?
C11 C10 C6 115.8(5) . . ?
C9 C10 Fe 68.3(3) . . ?
C11 C10 Fe 120.3(4) . . ?
C6 C10 Fe 70.7(3) . . ?
N1 C11 C10 117.7(4) . . ?
N1 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
N1 C12 C13 113.6(6) . . ?
N1 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O1 C13 C12 106.9(7) . . ?
O1 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
O1 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
S C14 H14A 109.5 . . ?
S C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S C15 H15A 109.5 . . ?
S C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.716
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.201

#==END

data_chnm18b
_database_code_depnum_ccdc_archive 'CCDC 734802'
#TrackingRef 'CHLM53A-NM18B.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 Cl Fe N O P Pt'
_chemical_formula_sum            'C31 H29 Cl Fe N O P Pt'
_chemical_formula_weight         748.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   9.841(8)
_cell_length_b                   11.040(6)
_cell_length_c                   13.762(8)
_cell_angle_alpha                96.46(3)
_cell_angle_beta                 96.67(4)
_cell_angle_gamma                107.30(4)
_cell_volume                     1400.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    5.683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16100
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         32.43
_reflns_number_total             8823
_reflns_number_gt                4053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MARXDS
_computing_cell_refinement       AUTOMAR
_computing_data_reduction        MARSCALE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

_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^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8823
_refine_ls_number_parameters     334
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.841
_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
Pt Pt 0.53619(3) 0.19815(3) 0.37503(3) 0.04182(9) Uani 1 1 d U . .
Fe Fe 0.77390(11) 0.37120(11) 0.21969(9) 0.0424(3) Uani 1 1 d U . .
Cl1 Cl 0.3945(2) 0.2226(2) 0.49985(17) 0.0512(5) Uani 1 1 d U . .
P1 P 0.3535(2) 0.0588(2) 0.26690(17) 0.0460(5) Uani 1 1 d U . .
O1 O 0.7944(6) 0.5947(6) 0.5551(5) 0.0630(17) Uani 1 1 d . . .
H1 H 0.7704 0.6598 0.5559 0.095 Uiso 1 1 calc R . .
N1 N 0.7351(8) 0.3173(7) 0.4714(6) 0.0555(18) Uani 1 1 d U . .
C1 C 0.7789(11) 0.5546(10) 0.2899(8) 0.072(2) Uani 1 1 d U . .
H1A H 0.8031 0.5897 0.3567 0.086 Uiso 1 1 calc R . .
C2 C 0.8783(10) 0.5633(9) 0.2204(8) 0.0666(17) Uani 1 1 d U . .
H2 H 0.9776 0.6022 0.2345 0.080 Uiso 1 1 calc R . .
C3 C 0.7982(11) 0.5023(9) 0.1277(8) 0.0670(16) Uani 1 1 d U . .
H3 H 0.8369 0.4958 0.0695 0.080 Uiso 1 1 calc R . .
C4 C 0.6438(10) 0.4499(10) 0.1352(8) 0.0717(18) Uani 1 1 d U . .
H4 H 0.5691 0.4056 0.0840 0.086 Uiso 1 1 calc R . .
C5 C 0.6320(11) 0.4811(10) 0.2383(9) 0.0731(19) Uani 1 1 d U . .
H5 H 0.5483 0.4592 0.2665 0.088 Uiso 1 1 calc R . .
C6 C 0.6756(9) 0.2086(8) 0.2766(7) 0.0556(15) Uani 1 1 d U . .
C7 C 0.6893(9) 0.1788(8) 0.1750(7) 0.0569(14) Uani 1 1 d U . .
H7 H 0.6133 0.1370 0.1240 0.068 Uiso 1 1 calc R . .
C8 C 0.8429(9) 0.2245(9) 0.1637(8) 0.0605(15) Uani 1 1 d U . .
H8 H 0.8802 0.2151 0.1052 0.073 Uiso 1 1 calc R . .
C9 C 0.9240(9) 0.2858(9) 0.2589(7) 0.0606(16) Uani 1 1 d U . .
H9 H 1.0235 0.3234 0.2736 0.073 Uiso 1 1 calc R . .
C10 C 0.8248(9) 0.2787(9) 0.3268(7) 0.0561(15) Uani 1 1 d U . .
C11 C 0.8493(10) 0.3355(9) 0.4348(7) 0.057(2) Uani 1 1 d . . .
H11 H 0.9402 0.3797 0.4707 0.068 Uiso 1 1 calc R . .
C12 C 0.7475(10) 0.3783(9) 0.5798(7) 0.063(2) Uani 1 1 d U . .
H12A H 0.8479 0.4087 0.6104 0.075 Uiso 1 1 calc R . .
H12B H 0.6955 0.3139 0.6162 0.075 Uiso 1 1 calc R . .
C13 C 0.6835(10) 0.4949(9) 0.5855(9) 0.075(3) Uani 1 1 d . . .
H13A H 0.5930 0.4736 0.5409 0.090 Uiso 1 1 calc R . .
H13B H 0.6687 0.5199 0.6524 0.090 Uiso 1 1 calc R . .
C14 C 0.1756(9) 0.0039(9) 0.3110(8) 0.059(2) Uani 1 1 d U . .
C15 C 0.1713(10) -0.0618(10) 0.3892(8) 0.069(3) Uani 1 1 d . . .
H15 H 0.2570 -0.0693 0.4200 0.083 Uiso 1 1 calc R . .
C16 C 0.0444(9) -0.1182(9) 0.4250(8) 0.059(2) Uani 1 1 d U . .
H16 H 0.0434 -0.1632 0.4782 0.071 Uiso 1 1 calc R . .
C17 C -0.0763(10) -0.1041(10) 0.3784(8) 0.070(3) Uani 1 1 d U . .
H17 H -0.1630 -0.1386 0.4010 0.084 Uiso 1 1 calc R . .
C18 C -0.0754(11) -0.0397(11) 0.2977(8) 0.076(3) Uani 1 1 d U . .
H18 H -0.1620 -0.0334 0.2672 0.091 Uiso 1 1 calc R . .
C19 C 0.0495(9) 0.0157(9) 0.2606(8) 0.065(3) Uani 1 1 d U . .
H19 H 0.0496 0.0579 0.2058 0.078 Uiso 1 1 calc R . .
C20 C 0.3185(10) 0.1252(9) 0.1538(7) 0.060(2) Uani 1 1 d U . .
C21 C 0.2747(9) 0.2354(10) 0.1659(8) 0.067(3) Uani 1 1 d U . .
H21 H 0.2712 0.2746 0.2286 0.080 Uiso 1 1 calc R . .
C22 C 0.2372(11) 0.2839(11) 0.0825(9) 0.077(3) Uani 1 1 d U . .
H22 H 0.2065 0.3559 0.0895 0.093 Uiso 1 1 calc R . .
C23 C 0.2439(12) 0.2283(11) -0.0118(9) 0.079(3) Uani 1 1 d U . .
H23 H 0.2201 0.2632 -0.0673 0.094 Uiso 1 1 calc R . .
C24 C 0.2876(10) 0.1183(9) -0.0210(8) 0.065(2) Uani 1 1 d U . .
H24 H 0.2937 0.0799 -0.0833 0.078 Uiso 1 1 calc R . .
C25 C 0.3216(10) 0.0664(10) 0.0619(8) 0.066(2) Uani 1 1 d U . .
H25 H 0.3467 -0.0086 0.0548 0.079 Uiso 1 1 calc R . .
C26 C 0.3797(9) -0.0951(9) 0.2249(8) 0.063(2) Uani 1 1 d U . .
C27 C 0.5075(8) -0.1152(9) 0.2552(8) 0.059(2) Uani 1 1 d . . .
H27 H 0.5831 -0.0511 0.2955 0.070 Uiso 1 1 calc R . .
C28 C 0.5208(11) -0.2365(10) 0.2233(8) 0.071(3) Uani 1 1 d . . .
H28 H 0.6069 -0.2517 0.2438 0.085 Uiso 1 1 calc R . .
C29 C 0.4122(10) -0.3329(10) 0.1634(8) 0.068(3) Uani 1 1 d U . .
H29 H 0.4261 -0.4100 0.1401 0.081 Uiso 1 1 calc R . .
C30 C 0.2797(11) -0.3124(11) 0.1379(8) 0.077(3) Uani 1 1 d U . .
H30 H 0.2031 -0.3773 0.0992 0.093 Uiso 1 1 calc R . .
C31 C 0.2631(10) -0.1937(10) 0.1711(9) 0.074(3) Uani 1 1 d U . .
H31 H 0.1741 -0.1809 0.1571 0.088 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
Pt 0.04118(15) 0.03688(16) 0.04763(19) 0.00688(13) 0.00753(11) 0.01230(11)
Fe 0.0457(5) 0.0374(6) 0.0448(7) 0.0073(5) 0.0090(5) 0.0132(4)
Cl1 0.0499(10) 0.0505(12) 0.0517(12) 0.0047(10) 0.0089(7) 0.0145(9)
P1 0.0462(10) 0.0415(12) 0.0505(13) 0.0076(9) 0.0080(7) 0.0138(8)
O1 0.059(3) 0.054(4) 0.077(5) 0.019(4) 0.005(3) 0.017(3)
N1 0.067(4) 0.033(4) 0.065(4) 0.006(3) -0.002(4) 0.019(3)
C1 0.097(5) 0.068(7) 0.060(4) 0.014(5) 0.009(3) 0.039(5)
C2 0.080(3) 0.0404(12) 0.072(5) 0.013(2) 0.009(3) 0.007(2)
C3 0.093(4) 0.052(3) 0.058(3) 0.021(2) 0.013(3) 0.020(3)
C4 0.079(3) 0.059(4) 0.079(4) 0.018(3) -0.008(3) 0.029(3)
C5 0.079(3) 0.060(3) 0.097(5) 0.018(4) 0.023(4) 0.042(3)
C6 0.054(3) 0.046(3) 0.074(4) 0.021(3) 0.025(2) 0.017(2)
C7 0.060(3) 0.0390(9) 0.068(3) 0.002(2) 0.006(3) 0.0125(18)
C8 0.071(3) 0.053(3) 0.069(3) 0.009(3) 0.030(2) 0.029(3)
C9 0.046(2) 0.059(4) 0.083(5) 0.019(3) 0.012(2) 0.022(2)
C10 0.067(3) 0.052(4) 0.053(2) 0.016(2) 0.008(2) 0.023(3)
C11 0.064(5) 0.058(6) 0.053(6) 0.014(5) 0.005(4) 0.024(4)
C12 0.077(6) 0.061(6) 0.059(5) 0.022(4) 0.018(5) 0.029(5)
C13 0.072(6) 0.046(6) 0.101(9) 0.001(6) 0.013(6) 0.016(5)
C14 0.047(3) 0.062(6) 0.071(6) 0.019(5) 0.013(3) 0.019(3)
C15 0.059(5) 0.063(7) 0.093(8) 0.031(6) 0.031(5) 0.017(5)
C16 0.061(5) 0.042(5) 0.071(7) 0.011(5) 0.010(4) 0.009(4)
C17 0.057(5) 0.068(7) 0.087(9) 0.016(6) 0.017(4) 0.019(5)
C18 0.072(6) 0.082(8) 0.075(8) 0.019(6) 0.015(5) 0.024(5)
C19 0.059(5) 0.054(6) 0.068(7) 0.010(5) -0.007(4) 0.004(4)
C20 0.074(5) 0.056(5) 0.060(3) 0.019(3) 0.015(4) 0.032(4)
C21 0.057(5) 0.058(6) 0.081(7) 0.006(5) 0.004(5) 0.016(4)
C22 0.090(7) 0.068(7) 0.092(6) 0.028(6) 0.032(6) 0.039(6)
C23 0.107(8) 0.068(7) 0.081(7) 0.034(6) 0.023(7) 0.047(6)
C24 0.086(6) 0.046(6) 0.061(6) 0.004(4) 0.018(5) 0.019(5)
C25 0.075(6) 0.061(7) 0.068(5) 0.009(4) 0.016(5) 0.029(5)
C26 0.052(4) 0.046(3) 0.099(8) 0.015(3) 0.008(4) 0.025(3)
C27 0.041(4) 0.043(5) 0.081(7) 0.009(5) -0.002(4) 0.003(3)
C28 0.077(6) 0.060(7) 0.080(8) 0.009(6) 0.012(5) 0.031(5)
C29 0.078(5) 0.053(6) 0.077(8) 0.005(5) 0.026(5) 0.025(5)
C30 0.095(6) 0.065(6) 0.074(8) 0.006(6) 0.000(6) 0.037(6)
C31 0.068(6) 0.051(5) 0.098(9) 0.006(5) 0.019(5) 0.013(4)

_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
Pt C6 2.026(9) . ?
Pt N1 2.190(7) . ?
Pt P1 2.243(3) . ?
Pt Cl1 2.376(2) . ?
Fe C10 1.985(9) . ?
Fe C3 2.008(10) . ?
Fe C7 2.030(9) . ?
Fe C9 2.030(8) . ?
Fe C8 2.043(8) . ?
Fe C6 2.056(9) . ?
Fe C2 2.061(9) . ?
Fe C4 2.070(9) . ?
Fe C5 2.123(9) . ?
Fe C1 2.127(11) . ?
P1 C20 1.833(10) . ?
P1 C26 1.834(9) . ?
P1 C14 1.870(9) . ?
O1 C13 1.440(10) . ?
O1 H1 0.8200 . ?
N1 C11 1.256(10) . ?
N1 C12 1.541(12) . ?
C1 C2 1.436(13) . ?
C1 C5 1.479(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.400(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.477(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.448(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.431(12) . ?
C6 C10 1.483(11) . ?
C7 C8 1.477(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.431(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.509(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.592(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.361(13) . ?
C14 C19 1.398(11) . ?
C15 C16 1.393(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.342(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.363(12) . ?
C20 C21 1.406(12) . ?
C21 C22 1.377(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.368(10) . ?
C26 C31 1.388(13) . ?
C27 C28 1.410(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(13) . ?
C30 H30 0.9300 . ?
C31 H31 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
C6 Pt N1 80.7(3) . . ?
C6 Pt P1 92.5(3) . . ?
N1 Pt P1 171.1(2) . . ?
C6 Pt Cl1 170.4(3) . . ?
N1 Pt Cl1 92.0(2) . . ?
P1 Pt Cl1 95.36(9) . . ?
C10 Fe C3 159.0(4) . . ?
C10 Fe C7 70.1(4) . . ?
C3 Fe C7 124.2(4) . . ?
C10 Fe C9 41.4(3) . . ?
C3 Fe C9 124.1(4) . . ?
C7 Fe C9 70.7(4) . . ?
C10 Fe C8 69.6(4) . . ?
C3 Fe C8 109.5(4) . . ?
C7 Fe C8 42.5(3) . . ?
C9 Fe C8 41.1(4) . . ?
C10 Fe C6 43.0(3) . . ?
C3 Fe C6 157.8(4) . . ?
C7 Fe C6 41.0(4) . . ?
C9 Fe C6 71.5(3) . . ?
C8 Fe C6 70.8(4) . . ?
C10 Fe C2 122.0(4) . . ?
C3 Fe C2 40.2(4) . . ?
C7 Fe C2 161.5(4) . . ?
C9 Fe C2 108.3(4) . . ?
C8 Fe C2 124.8(4) . . ?
C6 Fe C2 157.3(4) . . ?
C10 Fe C4 155.9(4) . . ?
C3 Fe C4 42.4(4) . . ?
C7 Fe C4 104.9(4) . . ?
C9 Fe C4 161.0(4) . . ?
C8 Fe C4 123.4(4) . . ?
C6 Fe C4 117.9(4) . . ?
C2 Fe C4 69.8(4) . . ?
C10 Fe C5 120.1(4) . . ?
C3 Fe C5 69.0(4) . . ?
C7 Fe C5 118.9(4) . . ?
C9 Fe C5 158.0(4) . . ?
C8 Fe C5 158.0(4) . . ?
C6 Fe C5 102.2(4) . . ?
C2 Fe C5 69.1(4) . . ?
C4 Fe C5 40.4(4) . . ?
C10 Fe C1 106.4(4) . . ?
C3 Fe C1 67.1(4) . . ?
C7 Fe C1 155.8(4) . . ?
C9 Fe C1 123.5(4) . . ?
C8 Fe C1 160.5(4) . . ?
C6 Fe C1 120.1(4) . . ?
C2 Fe C1 40.1(4) . . ?
C4 Fe C1 68.0(4) . . ?
C5 Fe C1 40.7(4) . . ?
C20 P1 C26 105.4(5) . . ?
C20 P1 C14 105.5(4) . . ?
C26 P1 C14 101.3(4) . . ?
C20 P1 Pt 111.6(3) . . ?
C26 P1 Pt 115.3(3) . . ?
C14 P1 Pt 116.6(3) . . ?
C13 O1 H1 109.5 . . ?
C11 N1 C12 117.5(7) . . ?
C11 N1 Pt 116.4(7) . . ?
C12 N1 Pt 126.0(6) . . ?
C2 C1 C5 109.1(9) . . ?
C2 C1 Fe 67.5(6) . . ?
C5 C1 Fe 69.5(5) . . ?
C2 C1 H1A 125.5 . . ?
C5 C1 H1A 125.5 . . ?
Fe C1 H1A 129.2 . . ?
C3 C2 C1 107.4(9) . . ?
C3 C2 Fe 67.9(5) . . ?
C1 C2 Fe 72.4(6) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 125.0 . . ?
C2 C3 C4 110.5(10) . . ?
C2 C3 Fe 71.9(6) . . ?
C4 C3 Fe 71.0(6) . . ?
C2 C3 H3 124.8 . . ?
C4 C3 H3 124.8 . . ?
Fe C3 H3 123.9 . . ?
C5 C4 C3 106.3(9) . . ?
C5 C4 Fe 71.8(6) . . ?
C3 C4 Fe 66.5(5) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 106.7(9) . . ?
C4 C5 Fe 67.9(5) . . ?
C1 C5 Fe 69.8(5) . . ?
C4 C5 H5 126.7 . . ?
C1 C5 H5 126.7 . . ?
Fe C5 H5 127.2 . . ?
C7 C6 C10 104.6(7) . . ?
C7 C6 Pt 145.3(7) . . ?
C10 C6 Pt 110.1(7) . . ?
C7 C6 Fe 68.5(5) . . ?
C10 C6 Fe 65.9(5) . . ?
Pt C6 Fe 125.0(4) . . ?
C6 C7 C8 109.5(8) . . ?
C6 C7 Fe 70.5(5) . . ?
C8 C7 Fe 69.2(5) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 107.7(8) . . ?
C9 C8 Fe 68.9(5) . . ?
C7 C8 Fe 68.3(5) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe C8 H8 128.2 . . ?
C10 C9 C8 107.5(8) . . ?
C10 C9 Fe 67.6(5) . . ?
C8 C9 Fe 69.9(5) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe C9 H9 127.8 . . ?
C9 C10 C6 110.7(8) . . ?
C9 C10 C11 130.1(8) . . ?
C6 C10 C11 119.1(8) . . ?
C9 C10 Fe 71.0(5) . . ?
C6 C10 Fe 71.1(5) . . ?
C11 C10 Fe 122.1(6) . . ?
N1 C11 C10 113.4(8) . . ?
N1 C11 H11 123.3 . . ?
C10 C11 H11 123.3 . . ?
N1 C12 C13 110.8(8) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
O1 C13 C12 102.5(7) . . ?
O1 C13 H13A 111.3 . . ?
C12 C13 H13A 111.3 . . ?
O1 C13 H13B 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C15 C14 C19 120.8(8) . . ?
C15 C14 P1 116.3(6) . . ?
C19 C14 P1 122.5(8) . . ?
C14 C15 C16 123.0(9) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 116.4(10) . . ?
C17 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C16 C17 C18 121.9(9) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 122.4(9) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C14 115.5(10) . . ?
C18 C19 H19 122.2 . . ?
C14 C19 H19 122.2 . . ?
C25 C20 C21 121.0(9) . . ?
C25 C20 P1 122.9(8) . . ?
C21 C20 P1 115.9(8) . . ?
C22 C21 C20 118.3(10) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 121.9(11) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 118.1(10) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 120.6(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C20 C25 C24 120.0(10) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C31 121.2(9) . . ?
C27 C26 P1 119.9(7) . . ?
C31 C26 P1 118.5(7) . . ?
C26 C27 C28 117.8(9) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 122.7(9) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 118.4(10) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 119.7(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 119.9(9) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         2.286
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.137

#==END