# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Katja Heinze'
'Daniel Siebler'
'Christoph Forster'
'Teuta Gasi'

_publ_contact_author_name        'Katja Heinze'
_publ_contact_author_email       katja.heinze@uni-mainz.de

_publ_section_title              
;
Formation and Mixed-valent Behaviour
of a Substituted Tetraferrocenylstannane
;

# Attachment '- DS13.CIF'

data_ds13
_database_code_depnum_ccdc_archive 'CCDC 768533'
#TrackingRef '- DS13.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          250
_chemical_formula_moiety         'C48 H44 Fe4 O8 Sn'
_chemical_formula_sum            'C48 H44 Fe4 O8 Sn'
_chemical_formula_weight         1090.92

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'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.8605(4)
_cell_length_b                   19.8605(4)
_cell_length_c                   10.4054(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4104.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      28.01

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.59172
_exptl_absorpt_correction_T_max  0.84308
_exptl_absorpt_process_details   MULABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12350
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.01
_reflns_number_total             2480
_reflns_number_gt                2086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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^)+(0.0287P)^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     SHELXL
_refine_ls_extinction_coef       0.00246(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2480
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Sn1 Sn 0.0000 0.2500 0.6250 0.01377(8) Uani 1 4 d S . .
Fe1 Fe 0.115745(12) 0.333871(12) 0.38941(2) 0.01656(8) Uani 1 1 d . . .
C1 C 0.08778(8) 0.25556(8) 0.50906(17) 0.0165(3) Uani 1 1 d . . .
C2 C 0.15061(9) 0.28474(9) 0.54844(18) 0.0217(4) Uani 1 1 d . . .
H2A H 0.1598 0.3059 0.6339 0.026 Uiso 1 1 calc R . .
C3 C 0.19762(9) 0.27914(10) 0.44565(19) 0.0259(4) Uani 1 1 d . . .
H3A H 0.2453 0.2952 0.4467 0.031 Uiso 1 1 calc R . .
C4 C 0.16485(9) 0.24687(9) 0.3415(2) 0.0242(4) Uani 1 1 d . . .
H4A H 0.1853 0.2362 0.2561 0.029 Uiso 1 1 calc R . .
C5 C 0.09741(9) 0.23240(9) 0.38029(17) 0.0185(4) Uani 1 1 d . . .
H5A H 0.0624 0.2103 0.3256 0.022 Uiso 1 1 calc R . .
C6 C 0.13069(9) 0.39875(9) 0.24178(18) 0.0215(4) Uani 1 1 d . . .
C7 C 0.06110(9) 0.37957(9) 0.24867(19) 0.0229(4) Uani 1 1 d . . .
H7A H 0.0347 0.3565 0.1798 0.027 Uiso 1 1 calc R . .
C8 C 0.03650(10) 0.40006(9) 0.37033(19) 0.0244(4) Uani 1 1 d . . .
H8A H -0.0103 0.3927 0.4031 0.029 Uiso 1 1 calc R . .
C9 C 0.08981(10) 0.43107(9) 0.43954(19) 0.0265(4) Uani 1 1 d . . .
H9A H 0.0869 0.4491 0.5291 0.032 Uiso 1 1 calc R . .
C10 C 0.14851(10) 0.43040(9) 0.36097(18) 0.0243(4) Uani 1 1 d . . .
H10A H 0.1938 0.4488 0.3844 0.029 Uiso 1 1 calc R . .
C11 C 0.17457(10) 0.38565(9) 0.13072(17) 0.0224(4) Uani 1 1 d . . .
C12 C 0.28243(10) 0.40542(11) 0.0411(2) 0.0310(5) Uani 1 1 d . . .
H12A H 0.3254 0.4272 0.0620 0.046 Uiso 1 1 calc R . .
H12B H 0.2632 0.4264 -0.0359 0.046 Uiso 1 1 calc R . .
H12C H 0.2900 0.3574 0.0250 0.046 Uiso 1 1 calc R . .
O1 O 0.15835(7) 0.35499(7) 0.03599(13) 0.0323(3) Uani 1 1 d . . .
O2 O 0.23636(7) 0.41330(7) 0.14741(13) 0.0282(3) 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
Sn1 0.01373(9) 0.01373(9) 0.01384(12) 0.000 0.000 0.000
Fe1 0.01637(13) 0.01758(14) 0.01572(14) 0.00167(9) -0.00067(9) -0.00238(9)
C1 0.0165(8) 0.0157(8) 0.0173(8) 0.0018(7) 0.0010(7) -0.0004(6)
C2 0.0184(9) 0.0274(9) 0.0194(9) 0.0048(7) -0.0040(7) -0.0022(7)
C3 0.0148(8) 0.0346(11) 0.0282(10) 0.0088(8) 0.0001(7) -0.0007(8)
C4 0.0214(9) 0.0249(9) 0.0262(10) 0.0031(8) 0.0060(8) 0.0052(7)
C5 0.0187(8) 0.0168(8) 0.0200(9) 0.0004(7) 0.0019(7) 0.0007(7)
C6 0.0267(9) 0.0165(8) 0.0213(9) 0.0041(7) -0.0003(7) -0.0030(7)
C7 0.0249(9) 0.0184(9) 0.0253(9) 0.0060(7) -0.0055(8) 0.0000(7)
C8 0.0246(9) 0.0204(9) 0.0281(10) 0.0056(8) 0.0015(8) 0.0031(7)
C9 0.0356(11) 0.0184(9) 0.0256(10) -0.0004(8) 0.0026(8) -0.0003(8)
C10 0.0303(10) 0.0182(9) 0.0244(10) -0.0006(7) 0.0005(8) -0.0072(7)
C11 0.0284(10) 0.0169(8) 0.0219(9) 0.0053(7) -0.0004(8) -0.0027(7)
C12 0.0298(11) 0.0383(12) 0.0249(10) 0.0034(9) 0.0068(8) -0.0009(9)
O1 0.0390(8) 0.0350(8) 0.0228(7) -0.0035(6) -0.0007(6) -0.0075(6)
O2 0.0267(7) 0.0334(8) 0.0245(7) -0.0035(6) 0.0046(6) -0.0071(6)

_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
Sn1 C1 2.1229(17) 12_667 ?
Sn1 C1 2.1229(17) 7_454 ?
Sn1 C1 2.1229(17) . ?
Sn1 C1 2.1229(17) 14_556 ?
Fe1 C6 2.0269(18) . ?
Fe1 C7 2.0362(18) . ?
Fe1 C3 2.0416(19) . ?
Fe1 C2 2.0420(18) . ?
Fe1 C4 2.0456(18) . ?
Fe1 C10 2.0460(18) . ?
Fe1 C5 2.0501(17) . ?
Fe1 C8 2.0602(19) . ?
Fe1 C9 2.0650(19) . ?
Fe1 C1 2.0682(17) . ?
C1 C5 1.430(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.424(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.417(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.428(2) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C10 1.435(3) . ?
C6 C7 1.435(2) . ?
C6 C11 1.471(3) . ?
C7 C8 1.417(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.421(3) . ?
C8 H8A 1.0000 . ?
C9 C10 1.424(3) . ?
C9 H9A 1.0000 . ?
C10 H10A 1.0000 . ?
C11 O1 1.203(2) . ?
C11 O2 1.356(2) . ?
C12 O2 1.444(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Sn1 C1 108.84(5) 12_667 7_454 ?
C1 Sn1 C1 108.84(5) 12_667 . ?
C1 Sn1 C1 110.74(9) 7_454 . ?
C1 Sn1 C1 110.74(9) 12_667 14_556 ?
C1 Sn1 C1 108.84(5) 7_454 14_556 ?
C1 Sn1 C1 108.84(5) . 14_556 ?
C6 Fe1 C7 41.38(7) . . ?
C6 Fe1 C3 116.05(8) . . ?
C7 Fe1 C3 150.23(8) . . ?
C6 Fe1 C2 150.26(7) . . ?
C7 Fe1 C2 167.56(7) . . ?
C3 Fe1 C2 40.82(7) . . ?
C6 Fe1 C4 106.41(8) . . ?
C7 Fe1 C4 117.10(8) . . ?
C3 Fe1 C4 40.57(8) . . ?
C2 Fe1 C4 68.41(8) . . ?
C6 Fe1 C10 41.25(7) . . ?
C7 Fe1 C10 69.38(7) . . ?
C3 Fe1 C10 106.68(8) . . ?
C2 Fe1 C10 117.20(8) . . ?
C4 Fe1 C10 127.20(8) . . ?
C6 Fe1 C5 128.01(7) . . ?
C7 Fe1 C5 108.07(7) . . ?
C3 Fe1 C5 68.37(7) . . ?
C2 Fe1 C5 68.16(7) . . ?
C4 Fe1 C5 40.81(7) . . ?
C10 Fe1 C5 166.13(7) . . ?
C6 Fe1 C8 68.49(8) . . ?
C7 Fe1 C8 40.46(8) . . ?
C3 Fe1 C8 167.37(8) . . ?
C2 Fe1 C8 129.94(8) . . ?
C4 Fe1 C8 151.60(8) . . ?
C10 Fe1 C8 68.36(8) . . ?
C5 Fe1 C8 119.15(7) . . ?
C6 Fe1 C9 68.51(8) . . ?
C7 Fe1 C9 68.41(8) . . ?
C3 Fe1 C9 128.61(8) . . ?
C2 Fe1 C9 109.06(8) . . ?
C4 Fe1 C9 165.95(8) . . ?
C10 Fe1 C9 40.53(8) . . ?
C5 Fe1 C9 152.42(7) . . ?
C8 Fe1 C9 40.30(8) . . ?
C6 Fe1 C1 166.81(7) . . ?
C7 Fe1 C1 128.68(7) . . ?
C3 Fe1 C1 68.96(7) . . ?
C2 Fe1 C1 40.88(7) . . ?
C4 Fe1 C1 68.87(7) . . ?
C10 Fe1 C1 151.29(7) . . ?
C5 Fe1 C1 40.62(6) . . ?
C8 Fe1 C1 109.43(7) . . ?
C9 Fe1 C1 118.94(7) . . ?
C5 C1 C2 106.33(15) . . ?
C5 C1 Fe1 69.01(10) . . ?
C2 C1 Fe1 68.58(10) . . ?
C5 C1 Sn1 128.74(12) . . ?
C2 C1 Sn1 124.93(13) . . ?
Fe1 C1 Sn1 127.00(8) . . ?
C3 C2 C1 108.90(17) . . ?
C3 C2 Fe1 69.58(10) . . ?
C1 C2 Fe1 70.54(10) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe1 C2 H2A 125.6 . . ?
C4 C3 C2 107.97(16) . . ?
C4 C3 Fe1 69.87(11) . . ?
C2 C3 Fe1 69.61(10) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.0 . . ?
C3 C4 C5 107.82(17) . . ?
C3 C4 Fe1 69.56(11) . . ?
C5 C4 Fe1 69.76(10) . . ?
C3 C4 H4A 126.1 . . ?
C5 C4 H4A 126.1 . . ?
Fe1 C4 H4A 126.1 . . ?
C4 C5 C1 108.99(16) . . ?
C4 C5 Fe1 69.43(10) . . ?
C1 C5 Fe1 70.37(10) . . ?
C4 C5 H5A 125.5 . . ?
C1 C5 H5A 125.5 . . ?
Fe1 C5 H5A 125.5 . . ?
C10 C6 C7 108.09(17) . . ?
C10 C6 C11 127.64(17) . . ?
C7 C6 C11 124.26(17) . . ?
C10 C6 Fe1 70.09(10) . . ?
C7 C6 Fe1 69.66(10) . . ?
C11 C6 Fe1 124.75(13) . . ?
C8 C7 C6 107.49(17) . . ?
C8 C7 Fe1 70.68(11) . . ?
C6 C7 Fe1 68.96(10) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
Fe1 C7 H7A 126.3 . . ?
C7 C8 C9 108.69(17) . . ?
C7 C8 Fe1 68.86(10) . . ?
C9 C8 Fe1 70.03(11) . . ?
C7 C8 H8A 125.6 . . ?
C9 C8 H8A 125.6 . . ?
Fe1 C8 H8A 125.6 . . ?
C8 C9 C10 108.36(17) . . ?
C8 C9 Fe1 69.67(11) . . ?
C10 C9 Fe1 69.02(10) . . ?
C8 C9 H9A 125.8 . . ?
C10 C9 H9A 125.8 . . ?
Fe1 C9 H9A 125.8 . . ?
C9 C10 C6 107.37(17) . . ?
C9 C10 Fe1 70.45(10) . . ?
C6 C10 Fe1 68.66(10) . . ?
C9 C10 H10A 126.3 . . ?
C6 C10 H10A 126.3 . . ?
Fe1 C10 H10A 126.3 . . ?
O1 C11 O2 123.55(18) . . ?
O1 C11 C6 125.09(18) . . ?
O2 C11 C6 111.35(15) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 O2 C12 115.56(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Fe1 C1 C5 34.0(3) . . . . ?
C7 Fe1 C1 C5 71.15(13) . . . . ?
C3 Fe1 C1 C5 -80.90(11) . . . . ?
C2 Fe1 C1 C5 -118.29(14) . . . . ?
C4 Fe1 C1 C5 -37.27(10) . . . . ?
C10 Fe1 C1 C5 -167.33(15) . . . . ?
C8 Fe1 C1 C5 112.46(11) . . . . ?
C9 Fe1 C1 C5 155.65(11) . . . . ?
C6 Fe1 C1 C2 152.2(3) . . . . ?
C7 Fe1 C1 C2 -170.56(11) . . . . ?
C3 Fe1 C1 C2 37.39(11) . . . . ?
C4 Fe1 C1 C2 81.02(11) . . . . ?
C10 Fe1 C1 C2 -49.05(19) . . . . ?
C5 Fe1 C1 C2 118.29(14) . . . . ?
C8 Fe1 C1 C2 -129.25(11) . . . . ?
C9 Fe1 C1 C2 -86.07(12) . . . . ?
C6 Fe1 C1 Sn1 -89.4(3) . . . . ?
C7 Fe1 C1 Sn1 -52.23(14) . . . . ?
C3 Fe1 C1 Sn1 155.72(13) . . . . ?
C2 Fe1 C1 Sn1 118.33(16) . . . . ?
C4 Fe1 C1 Sn1 -160.65(13) . . . . ?
C10 Fe1 C1 Sn1 69.28(19) . . . . ?
C5 Fe1 C1 Sn1 -123.38(15) . . . . ?
C8 Fe1 C1 Sn1 -10.92(13) . . . . ?
C9 Fe1 C1 Sn1 32.27(14) . . . . ?
C1 Sn1 C1 C5 -144.61(14) 12_667 . . . ?
C1 Sn1 C1 C5 -25.00(13) 7_454 . . . ?
C1 Sn1 C1 C5 94.61(12) 14_556 . . . ?
C1 Sn1 C1 C2 35.28(16) 12_667 . . . ?
C1 Sn1 C1 C2 154.89(16) 7_454 . . . ?
C1 Sn1 C1 C2 -85.50(17) 14_556 . . . ?
C1 Sn1 C1 Fe1 -52.91(6) 12_667 . . . ?
C1 Sn1 C1 Fe1 66.69(9) 7_454 . . . ?
C1 Sn1 C1 Fe1 -173.70(12) 14_556 . . . ?
C5 C1 C2 C3 -0.2(2) . . . . ?
Fe1 C1 C2 C3 -59.19(13) . . . . ?
Sn1 C1 C2 C3 179.85(12) . . . . ?
C5 C1 C2 Fe1 58.95(12) . . . . ?
Sn1 C1 C2 Fe1 -120.96(12) . . . . ?
C6 Fe1 C2 C3 -47.8(2) . . . . ?
C7 Fe1 C2 C3 156.4(3) . . . . ?
C4 Fe1 C2 C3 37.66(12) . . . . ?
C10 Fe1 C2 C3 -84.19(13) . . . . ?
C5 Fe1 C2 C3 81.74(12) . . . . ?
C8 Fe1 C2 C3 -167.85(11) . . . . ?
C9 Fe1 C2 C3 -127.59(12) . . . . ?
C1 Fe1 C2 C3 119.88(16) . . . . ?
C6 Fe1 C2 C1 -167.64(13) . . . . ?
C7 Fe1 C2 C1 36.5(4) . . . . ?
C3 Fe1 C2 C1 -119.88(16) . . . . ?
C4 Fe1 C2 C1 -82.22(11) . . . . ?
C10 Fe1 C2 C1 155.93(10) . . . . ?
C5 Fe1 C2 C1 -38.14(10) . . . . ?
C8 Fe1 C2 C1 72.28(13) . . . . ?
C9 Fe1 C2 C1 112.53(11) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
Fe1 C2 C3 C4 -59.56(13) . . . . ?
C1 C2 C3 Fe1 59.78(12) . . . . ?
C6 Fe1 C3 C4 -85.00(13) . . . . ?
C7 Fe1 C3 C4 -50.9(2) . . . . ?
C2 Fe1 C3 C4 119.13(16) . . . . ?
C10 Fe1 C3 C4 -128.35(12) . . . . ?
C5 Fe1 C3 C4 37.93(11) . . . . ?
C8 Fe1 C3 C4 166.7(3) . . . . ?
C9 Fe1 C3 C4 -167.44(11) . . . . ?
C1 Fe1 C3 C4 81.68(12) . . . . ?
C6 Fe1 C3 C2 155.87(11) . . . . ?
C7 Fe1 C3 C2 -169.99(13) . . . . ?
C4 Fe1 C3 C2 -119.13(16) . . . . ?
C10 Fe1 C3 C2 112.52(12) . . . . ?
C5 Fe1 C3 C2 -81.20(11) . . . . ?
C8 Fe1 C3 C2 47.6(4) . . . . ?
C9 Fe1 C3 C2 73.42(14) . . . . ?
C1 Fe1 C3 C2 -37.45(11) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
Fe1 C3 C4 C5 -59.51(12) . . . . ?
C2 C3 C4 Fe1 59.40(13) . . . . ?
C6 Fe1 C4 C3 111.08(12) . . . . ?
C7 Fe1 C4 C3 154.37(11) . . . . ?
C2 Fe1 C4 C3 -37.88(11) . . . . ?
C10 Fe1 C4 C3 70.59(14) . . . . ?
C5 Fe1 C4 C3 -119.03(16) . . . . ?
C8 Fe1 C4 C3 -173.92(14) . . . . ?
C9 Fe1 C4 C3 44.4(4) . . . . ?
C1 Fe1 C4 C3 -81.93(12) . . . . ?
C6 Fe1 C4 C5 -129.88(11) . . . . ?
C7 Fe1 C4 C5 -86.60(12) . . . . ?
C3 Fe1 C4 C5 119.03(16) . . . . ?
C2 Fe1 C4 C5 81.15(11) . . . . ?
C10 Fe1 C4 C5 -170.38(11) . . . . ?
C8 Fe1 C4 C5 -54.9(2) . . . . ?
C9 Fe1 C4 C5 163.4(3) . . . . ?
C1 Fe1 C4 C5 37.11(10) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
Fe1 C4 C5 C1 -59.43(12) . . . . ?
C3 C4 C5 Fe1 59.38(13) . . . . ?
C2 C1 C5 C4 0.2(2) . . . . ?
Fe1 C1 C5 C4 58.85(12) . . . . ?
Sn1 C1 C5 C4 -179.92(12) . . . . ?
C2 C1 C5 Fe1 -58.67(12) . . . . ?
Sn1 C1 C5 Fe1 121.23(13) . . . . ?
C6 Fe1 C5 C4 69.12(14) . . . . ?
C7 Fe1 C5 C4 110.80(12) . . . . ?
C3 Fe1 C5 C4 -37.71(12) . . . . ?
C2 Fe1 C5 C4 -81.81(12) . . . . ?
C10 Fe1 C5 C4 33.7(4) . . . . ?
C8 Fe1 C5 C4 153.55(12) . . . . ?
C9 Fe1 C5 C4 -171.40(15) . . . . ?
C1 Fe1 C5 C4 -120.19(15) . . . . ?
C6 Fe1 C5 C1 -170.69(10) . . . . ?
C7 Fe1 C5 C1 -129.00(10) . . . . ?
C3 Fe1 C5 C1 82.48(11) . . . . ?
C2 Fe1 C5 C1 38.38(10) . . . . ?
C4 Fe1 C5 C1 120.19(15) . . . . ?
C10 Fe1 C5 C1 153.9(3) . . . . ?
C8 Fe1 C5 C1 -86.26(11) . . . . ?
C9 Fe1 C5 C1 -51.2(2) . . . . ?
C7 Fe1 C6 C10 119.11(16) . . . . ?
C3 Fe1 C6 C10 -85.83(13) . . . . ?
C2 Fe1 C6 C10 -53.2(2) . . . . ?
C4 Fe1 C6 C10 -128.32(12) . . . . ?
C5 Fe1 C6 C10 -167.85(11) . . . . ?
C8 Fe1 C6 C10 81.27(12) . . . . ?
C9 Fe1 C6 C10 37.82(11) . . . . ?
C1 Fe1 C6 C10 164.7(3) . . . . ?
C3 Fe1 C6 C7 155.06(11) . . . . ?
C2 Fe1 C6 C7 -172.35(14) . . . . ?
C4 Fe1 C6 C7 112.58(12) . . . . ?
C10 Fe1 C6 C7 -119.11(16) . . . . ?
C5 Fe1 C6 C7 73.04(13) . . . . ?
C8 Fe1 C6 C7 -37.83(11) . . . . ?
C9 Fe1 C6 C7 -81.29(12) . . . . ?
C1 Fe1 C6 C7 45.6(4) . . . . ?
C7 Fe1 C6 C11 -118.3(2) . . . . ?
C3 Fe1 C6 C11 36.80(19) . . . . ?
C2 Fe1 C6 C11 69.4(2) . . . . ?
C4 Fe1 C6 C11 -5.68(17) . . . . ?
C10 Fe1 C6 C11 122.6(2) . . . . ?
C5 Fe1 C6 C11 -45.22(19) . . . . ?
C8 Fe1 C6 C11 -156.10(18) . . . . ?
C9 Fe1 C6 C11 160.45(18) . . . . ?
C1 Fe1 C6 C11 -72.7(4) . . . . ?
C10 C6 C7 C8 0.7(2) . . . . ?
C11 C6 C7 C8 179.35(16) . . . . ?
Fe1 C6 C7 C8 60.48(13) . . . . ?
C10 C6 C7 Fe1 -59.79(13) . . . . ?
C11 C6 C7 Fe1 118.88(17) . . . . ?
C6 Fe1 C7 C8 -118.43(16) . . . . ?
C3 Fe1 C7 C8 -168.15(14) . . . . ?
C2 Fe1 C7 C8 43.7(4) . . . . ?
C4 Fe1 C7 C8 157.34(11) . . . . ?
C10 Fe1 C7 C8 -80.44(12) . . . . ?
C5 Fe1 C7 C8 114.01(11) . . . . ?
C9 Fe1 C7 C8 -36.87(11) . . . . ?
C1 Fe1 C7 C8 73.61(13) . . . . ?
C3 Fe1 C7 C6 -49.72(19) . . . . ?
C2 Fe1 C7 C6 162.1(3) . . . . ?
C4 Fe1 C7 C6 -84.23(12) . . . . ?
C10 Fe1 C7 C6 37.99(11) . . . . ?
C5 Fe1 C7 C6 -127.56(11) . . . . ?
C8 Fe1 C7 C6 118.43(16) . . . . ?
C9 Fe1 C7 C6 81.56(11) . . . . ?
C1 Fe1 C7 C6 -167.96(10) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
Fe1 C7 C8 C9 58.85(13) . . . . ?
C6 C7 C8 Fe1 -59.38(12) . . . . ?
C6 Fe1 C8 C7 38.67(11) . . . . ?
C3 Fe1 C8 C7 152.2(3) . . . . ?
C2 Fe1 C8 C7 -168.81(10) . . . . ?
C4 Fe1 C8 C7 -46.1(2) . . . . ?
C10 Fe1 C8 C7 83.19(12) . . . . ?
C5 Fe1 C8 C7 -83.89(12) . . . . ?
C9 Fe1 C8 C7 120.39(16) . . . . ?
C1 Fe1 C8 C7 -127.43(11) . . . . ?
C6 Fe1 C8 C9 -81.72(12) . . . . ?
C7 Fe1 C8 C9 -120.39(16) . . . . ?
C3 Fe1 C8 C9 31.8(4) . . . . ?
C2 Fe1 C8 C9 70.80(14) . . . . ?
C4 Fe1 C8 C9 -166.54(15) . . . . ?
C10 Fe1 C8 C9 -37.21(11) . . . . ?
C5 Fe1 C8 C9 155.72(11) . . . . ?
C1 Fe1 C8 C9 112.18(11) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
Fe1 C8 C9 C10 58.31(13) . . . . ?
C7 C8 C9 Fe1 -58.13(13) . . . . ?
C6 Fe1 C9 C8 81.65(12) . . . . ?
C7 Fe1 C9 C8 37.01(11) . . . . ?
C3 Fe1 C9 C8 -171.52(11) . . . . ?
C2 Fe1 C9 C8 -130.00(11) . . . . ?
C4 Fe1 C9 C8 152.9(3) . . . . ?
C10 Fe1 C9 C8 120.12(16) . . . . ?
C5 Fe1 C9 C8 -50.9(2) . . . . ?
C1 Fe1 C9 C8 -86.30(12) . . . . ?
C6 Fe1 C9 C10 -38.47(11) . . . . ?
C7 Fe1 C9 C10 -83.11(12) . . . . ?
C3 Fe1 C9 C10 68.36(14) . . . . ?
C2 Fe1 C9 C10 109.88(12) . . . . ?
C4 Fe1 C9 C10 32.7(4) . . . . ?
C5 Fe1 C9 C10 -170.99(15) . . . . ?
C8 Fe1 C9 C10 -120.12(16) . . . . ?
C1 Fe1 C9 C10 153.57(11) . . . . ?
C8 C9 C10 C6 0.2(2) . . . . ?
Fe1 C9 C10 C6 58.96(12) . . . . ?
C8 C9 C10 Fe1 -58.71(13) . . . . ?
C7 C6 C10 C9 -0.6(2) . . . . ?
C11 C6 C10 C9 -179.19(17) . . . . ?
Fe1 C6 C10 C9 -60.09(13) . . . . ?
C7 C6 C10 Fe1 59.52(12) . . . . ?
C11 C6 C10 Fe1 -119.09(18) . . . . ?
C6 Fe1 C10 C9 118.61(16) . . . . ?
C7 Fe1 C10 C9 80.51(12) . . . . ?
C3 Fe1 C10 C9 -130.69(12) . . . . ?
C2 Fe1 C10 C9 -87.94(13) . . . . ?
C4 Fe1 C10 C9 -170.51(11) . . . . ?
C5 Fe1 C10 C9 162.4(3) . . . . ?
C8 Fe1 C10 C9 37.00(12) . . . . ?
C1 Fe1 C10 C9 -54.2(2) . . . . ?
C7 Fe1 C10 C6 -38.10(11) . . . . ?
C3 Fe1 C10 C6 110.70(12) . . . . ?
C2 Fe1 C10 C6 153.45(11) . . . . ?
C4 Fe1 C10 C6 70.88(14) . . . . ?
C5 Fe1 C10 C6 43.8(4) . . . . ?
C8 Fe1 C10 C6 -81.61(12) . . . . ?
C9 Fe1 C10 C6 -118.61(16) . . . . ?
C1 Fe1 C10 C6 -172.78(14) . . . . ?
C10 C6 C11 O1 174.89(19) . . . . ?
C7 C6 C11 O1 -3.5(3) . . . . ?
Fe1 C6 C11 O1 84.2(2) . . . . ?
C10 C6 C11 O2 -5.7(3) . . . . ?
C7 C6 C11 O2 175.85(16) . . . . ?
Fe1 C6 C11 O2 -96.41(17) . . . . ?
O1 C11 O2 C12 1.7(3) . . . . ?
C6 C11 O2 C12 -177.69(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.065