Supplementary Material (ESI) for Organic & Biomolecular Chemistry
This journal is (C) The Royal Society of Chemistry

data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Tatiana Klimova Berestneva'
'Arnaldo Cinquantin'
'Maddalena Corsini'
'Marcos Martinez Garcia'
'Simon Hernandez-Ortega'
'Elena I. Klimova'
'Ruben A. Toscano'
'Piero Zanello'

_publ_contact_author_name        'Prof Tatiana Klimova Berestneva'
_publ_contact_author_address     
;
Facultad de Quimica, Cd
Universidad Nacional Autonoma de Mexico
Unuiversitaria,
Coyoacan, CP
Mexico DF
04510
MEXICO
;

_publ_contact_author_email       KLIMOVA@SERVIDOR.UNAM.MX

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
3,3-Diethyl-and
3,3-dibenzyl-1,2-diferrocenylcyclopropenes
;
#=====================================================================
#========

data_compound_2
_database_code_CSD               215043

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
3,3-diethyl-1,2-diferrocenylcyclopropene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 Fe2'
_chemical_formula_weight         464.19

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   7.632(2)
_cell_length_b                   15.352(4)
_cell_length_c                   18.943(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90.00
_cell_volume                     2211.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30
_cell_measurement_theta_min      4.81
_cell_measurement_theta_max      12.38

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            deep-orange
_exptl_crystal_size_min          0.14
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   'analytical: face-indexed'
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_T_max  0.8381

_exptl_absorpt_process_details   ?

_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  'Siemens P4/PC diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        4.10
_diffrn_reflns_number            4195
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3884
_reflns_number_gt                2186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XSCANS ver 2.1 1993'
_computing_cell_refinement       'XSCANS ver 2.1 1993'
_computing_data_reduction        'XSCANS ver 2.1 1993'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'

_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^)+(0.0692P)^2^] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3884
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.007

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 0.45436(14) 0.93437(7) 0.35903(6) 0.0494(3) Uani 1 1 d . . .
Fe2 Fe 0.02987(14) 0.78132(8) 0.09604(7) 0.0515(3) Uani 1 1 d . . .
C1 C 0.2084(10) 0.9929(5) 0.2279(4) 0.0485(17) Uani 1 1 d . . .
C2 C 0.1158(9) 0.9595(5) 0.1749(4) 0.0464(17) Uani 1 1 d . . .
C3 C 0.2307(11) 1.0336(6) 0.1567(5) 0.058(2) Uani 1 1 d . . .
C4 C 0.3908(17) 1.0098(8) 0.1151(8) 0.110(5) Uani 1 1 d . . .
H4A H 0.4172 0.9485 0.1225 0.080 Uiso 1 1 calc R . .
H4B H 0.3577 1.0179 0.0649 0.080 Uiso 1 1 calc R . .
C5 C 0.539(2) 1.0564(12) 0.1326(10) 0.172(8) Uani 1 1 d . . .
H5A H 0.6238 1.0449 0.0990 0.080 Uiso 1 1 calc R . .
H5B H 0.5877 1.0398 0.1791 0.080 Uiso 1 1 calc R . .
H5C H 0.5119 1.1174 0.1322 0.080 Uiso 1 1 calc R . .
C6 C 0.1555(16) 1.1214(7) 0.1372(6) 0.082(3) Uani 1 1 d . . .
H6A H 0.2466 1.1648 0.1470 0.080 Uiso 1 1 calc R . .
H6B H 0.1227 1.1223 0.0866 0.080 Uiso 1 1 calc R . .
C7 C 0.0014(18) 1.1467(8) 0.1742(7) 0.104(4) Uani 1 1 d . . .
H7A H -0.0941 1.1076 0.1612 0.080 Uiso 1 1 calc R . .
H7B H -0.0326 1.2051 0.1612 0.080 Uiso 1 1 calc R . .
H7C H 0.0304 1.1438 0.2245 0.080 Uiso 1 1 calc R . .
C8 C 0.2567(8) 1.0013(5) 0.3021(4) 0.0434(16) Uani 1 1 d . . .
C9 C 0.1912(10) 0.9522(5) 0.3585(4) 0.0533(19) Uani 1 1 d . . .
H9 H 0.1070 0.9083 0.3535 0.080 Uiso 1 1 calc R . .
C10 C 0.2767(11) 0.9819(6) 0.4231(5) 0.059(2) Uani 1 1 d . . .
H10 H 0.2564 0.9614 0.4679 0.080 Uiso 1 1 calc R . .
C11 C 0.3977(11) 1.0475(5) 0.4085(4) 0.056(2) Uani 1 1 d . . .
H11 H 0.4711 1.0778 0.4417 0.080 Uiso 1 1 calc R . .
C12 C 0.3867(10) 1.0586(5) 0.3342(5) 0.0554(19) Uani 1 1 d . . .
H12 H 0.4539 1.0973 0.3101 0.080 Uiso 1 1 calc R . .
C13 C 0.5638(17) 0.8523(9) 0.2927(6) 0.090(4) Uani 1 1 d . . .
H13 H 0.5301 0.8467 0.2445 0.080 Uiso 1 1 calc R . .
C14 C 0.4929(17) 0.8064(8) 0.3459(10) 0.107(5) Uani 1 1 d . . .
H14 H 0.4033 0.7652 0.3411 0.080 Uiso 1 1 calc R . .
C15 C 0.585(2) 0.8351(11) 0.4095(8) 0.121(6) Uani 1 1 d . . .
H15 H 0.5692 0.8143 0.4546 0.080 Uiso 1 1 calc R . .
C16 C 0.6999(17) 0.8981(12) 0.3938(8) 0.113(6) Uani 1 1 d . . .
H16 H 0.7720 0.9296 0.4266 0.080 Uiso 1 1 calc R . .
C17 C 0.6926(14) 0.9077(9) 0.3218(7) 0.096(4) Uani 1 1 d . . .
H17 H 0.7618 0.9447 0.2970 0.080 Uiso 1 1 calc R . .
C18 C -0.0139(9) 0.8971(5) 0.1460(4) 0.0456(16) Uani 1 1 d . . .
C19 C -0.0948(11) 0.8977(6) 0.0756(5) 0.061(2) Uani 1 1 d . . .
H19 H -0.0725 0.9369 0.0400 0.080 Uiso 1 1 calc R . .
C20 C -0.2176(11) 0.8266(7) 0.0695(6) 0.071(3) Uani 1 1 d . . .
H20 H -0.2893 0.8120 0.0291 0.080 Uiso 1 1 calc R . .
C21 C -0.2113(10) 0.7830(7) 0.1343(6) 0.073(3) Uani 1 1 d . . .
H21 H -0.2772 0.7344 0.1448 0.080 Uiso 1 1 calc R . .
C22 C -0.0849(11) 0.8268(6) 0.1811(5) 0.060(2) Uani 1 1 d . . .
H22 H -0.0541 0.8112 0.2280 0.080 Uiso 1 1 calc R . .
C23 C 0.2898(12) 0.7549(9) 0.0994(9) 0.099(5) Uani 1 1 d . . .
H23 H 0.3778 0.7882 0.1231 0.080 Uiso 1 1 calc R . .
C24 C 0.2226(18) 0.7650(9) 0.0301(8) 0.110(5) Uani 1 1 d . . .
H24 H 0.2577 0.8061 -0.0019 0.080 Uiso 1 1 calc R . .
C25 C 0.0953(19) 0.7036(11) 0.0172(9) 0.119(6) Uani 1 1 d . . .
H25 H 0.0281 0.6968 -0.0258 0.080 Uiso 1 1 calc R . .
C26 C 0.0799(16) 0.6549(8) 0.0743(11) 0.118(6) Uani 1 1 d . . .
H26 H 0.0024 0.6088 0.0784 0.080 Uiso 1 1 calc R . .
C27 C 0.2026(19) 0.6863(10) 0.1268(9) 0.116(5) Uani 1 1 d . . .
H27 H 0.2220 0.6644 0.1725 0.080 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 0.0397(5) 0.0489(6) 0.0585(7) -0.0075(6) -0.0025(4) 0.0144(5)
Fe2 0.0385(5) 0.0467(6) 0.0701(8) -0.0169(6) 0.0097(5) -0.0029(5)
C1 0.045(4) 0.042(4) 0.057(5) 0.001(4) -0.003(3) 0.002(3)
C2 0.036(3) 0.047(4) 0.056(4) -0.003(3) 0.004(3) 0.006(3)
C3 0.056(5) 0.051(5) 0.069(5) 0.000(4) 0.008(4) 0.002(4)
C4 0.093(9) 0.077(8) 0.169(14) -0.002(9) 0.053(9) -0.019(7)
C5 0.109(12) 0.174(19) 0.24(2) -0.059(18) 0.055(13) 0.001(13)
C6 0.101(8) 0.059(6) 0.086(7) 0.006(5) 0.001(6) 0.002(6)
C7 0.122(10) 0.070(7) 0.117(10) 0.002(7) -0.012(8) 0.041(7)
C8 0.030(3) 0.043(4) 0.056(4) -0.007(3) -0.003(3) 0.004(3)
C9 0.044(4) 0.051(5) 0.064(5) -0.001(4) 0.003(3) 0.003(3)
C10 0.058(5) 0.066(5) 0.055(5) -0.006(4) 0.008(4) 0.021(4)
C11 0.052(4) 0.054(5) 0.061(5) -0.015(4) -0.006(4) 0.012(4)
C12 0.052(4) 0.042(4) 0.071(5) -0.007(4) -0.002(4) 0.001(4)
C13 0.092(8) 0.093(8) 0.082(7) -0.040(7) -0.009(6) 0.056(7)
C14 0.078(8) 0.058(6) 0.183(16) -0.023(9) 0.001(9) 0.028(6)
C15 0.151(14) 0.116(12) 0.091(9) 0.015(9) -0.008(10) 0.104(11)
C16 0.071(7) 0.147(14) 0.116(12) -0.044(11) -0.027(7) 0.067(9)
C17 0.057(6) 0.119(10) 0.113(10) -0.005(8) 0.023(6) 0.046(7)
C18 0.042(4) 0.044(4) 0.050(4) -0.007(3) 0.000(3) 0.000(3)
C19 0.048(4) 0.056(5) 0.077(6) -0.009(4) -0.011(4) -0.001(4)
C20 0.040(4) 0.079(6) 0.093(7) -0.012(6) -0.005(4) 0.003(4)
C21 0.043(4) 0.059(5) 0.121(8) -0.013(6) 0.032(5) -0.015(4)
C22 0.059(5) 0.060(5) 0.064(5) -0.005(4) 0.024(4) -0.002(4)
C23 0.036(4) 0.105(9) 0.158(13) -0.070(10) 0.017(6) 0.001(5)
C24 0.104(9) 0.101(10) 0.136(12) -0.035(9) 0.079(9) 0.002(8)
C25 0.097(9) 0.114(12) 0.149(14) -0.084(11) 0.028(9) 0.003(9)
C26 0.064(7) 0.052(6) 0.25(2) -0.037(9) 0.064(10) -0.004(5)
C27 0.092(9) 0.114(11) 0.147(13) 0.029(10) 0.044(9) 0.073(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C14 2.005(11) . ?
Fe1 C13 2.011(9) . ?
Fe1 C16 2.012(10) . ?
Fe1 C12 2.021(8) . ?
Fe1 C15 2.017(10) . ?
Fe1 C9 2.026(8) . ?
Fe1 C10 2.030(8) . ?
Fe1 C11 2.037(8) . ?
Fe1 C17 2.046(10) . ?
Fe1 C8 2.054(7) . ?
Fe2 C25 2.007(12) . ?
Fe2 C23 2.021(9) . ?
Fe2 C22 2.022(8) . ?
Fe2 C27 2.019(11) . ?
Fe2 C26 2.027(11) . ?
Fe2 C24 2.024(10) . ?
Fe2 C21 2.034(8) . ?
Fe2 C20 2.035(9) . ?
Fe2 C19 2.046(9) . ?
Fe2 C18 2.055(8) . ?
C1 C2 1.285(11) . ?
C1 C8 1.429(10) . ?
C1 C3 1.508(12) . ?
C2 C18 1.450(10) . ?
C2 C3 1.494(11) . ?
C3 C6 1.500(13) . ?
C3 C4 1.553(14) . ?
C4 C5 1.358(18) . ?
C6 C7 1.470(16) . ?
C8 C12 1.424(10) . ?
C8 C9 1.432(11) . ?
C9 C10 1.413(12) . ?
C10 C11 1.409(13) . ?
C11 C12 1.414(12) . ?
C13 C14 1.378(18) . ?
C13 C17 1.379(18) . ?
C14 C15 1.412(19) . ?
C15 C16 1.36(2) . ?
C16 C17 1.369(18) . ?
C18 C22 1.400(11) . ?
C18 C19 1.423(11) . ?
C19 C20 1.437(13) . ?
C20 C21 1.395(14) . ?
C21 C22 1.425(13) . ?
C23 C24 1.376(19) . ?
C23 C27 1.371(19) . ?
C24 C25 1.360(18) . ?
C25 C26 1.33(2) . ?
C26 C27 1.39(2) . ?

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
C14 Fe1 C13 40.1(5) . . ?
C14 Fe1 C16 68.1(6) . . ?
C13 Fe1 C16 66.8(5) . . ?
C14 Fe1 C12 158.9(6) . . ?
C13 Fe1 C12 123.9(5) . . ?
C16 Fe1 C12 123.4(6) . . ?
C14 Fe1 C15 41.1(6) . . ?
C13 Fe1 C15 66.9(5) . . ?
C16 Fe1 C15 39.3(6) . . ?
C12 Fe1 C15 158.4(6) . . ?
C14 Fe1 C9 106.7(5) . . ?
C13 Fe1 C9 123.0(4) . . ?
C16 Fe1 C9 159.1(6) . . ?
C12 Fe1 C9 68.8(3) . . ?
C15 Fe1 C9 123.7(7) . . ?
C14 Fe1 C10 122.6(6) . . ?
C13 Fe1 C10 158.8(5) . . ?
C16 Fe1 C10 123.7(5) . . ?
C12 Fe1 C10 68.3(4) . . ?
C15 Fe1 C10 108.4(5) . . ?
C9 Fe1 C10 40.8(3) . . ?
C14 Fe1 C11 158.6(6) . . ?
C13 Fe1 C11 159.6(5) . . ?
C16 Fe1 C11 108.3(5) . . ?
C12 Fe1 C11 40.8(3) . . ?
C15 Fe1 C11 122.8(5) . . ?
C9 Fe1 C11 68.8(3) . . ?
C10 Fe1 C11 40.6(4) . . ?
C14 Fe1 C17 67.5(6) . . ?
C13 Fe1 C17 39.7(5) . . ?
C16 Fe1 C17 39.4(5) . . ?
C12 Fe1 C17 109.0(5) . . ?
C15 Fe1 C17 66.1(6) . . ?
C9 Fe1 C17 159.1(5) . . ?
C10 Fe1 C17 159.4(5) . . ?
C11 Fe1 C17 124.0(5) . . ?
C14 Fe1 C8 122.3(5) . . ?
C13 Fe1 C8 108.1(4) . . ?
C16 Fe1 C8 158.9(6) . . ?
C12 Fe1 C8 40.9(3) . . ?
C15 Fe1 C8 159.8(7) . . ?
C9 Fe1 C8 41.1(3) . . ?
C10 Fe1 C8 68.7(3) . . ?
C11 Fe1 C8 68.9(3) . . ?
C17 Fe1 C8 123.6(4) . . ?
C25 Fe2 C23 66.3(6) . . ?
C25 Fe2 C22 161.8(6) . . ?
C23 Fe2 C22 122.3(5) . . ?
C25 Fe2 C27 65.7(7) . . ?
C23 Fe2 C27 39.7(6) . . ?
C22 Fe2 C27 109.6(5) . . ?
C25 Fe2 C26 38.4(6) . . ?
C23 Fe2 C26 67.2(5) . . ?
C22 Fe2 C26 126.5(6) . . ?
C27 Fe2 C26 40.3(6) . . ?
C25 Fe2 C24 39.4(5) . . ?
C23 Fe2 C24 39.8(5) . . ?
C22 Fe2 C24 157.0(5) . . ?
C27 Fe2 C24 66.3(6) . . ?
C26 Fe2 C24 66.2(6) . . ?
C25 Fe2 C21 124.1(5) . . ?
C23 Fe2 C21 155.1(6) . . ?
C22 Fe2 C21 41.1(4) . . ?
C27 Fe2 C21 119.7(6) . . ?
C26 Fe2 C21 106.0(4) . . ?
C24 Fe2 C21 161.4(6) . . ?
C25 Fe2 C20 107.6(6) . . ?
C23 Fe2 C20 164.7(6) . . ?
C22 Fe2 C20 67.9(4) . . ?
C27 Fe2 C20 152.6(6) . . ?
C26 Fe2 C20 117.6(5) . . ?
C24 Fe2 C20 126.7(6) . . ?
C21 Fe2 C20 40.1(4) . . ?
C25 Fe2 C19 121.2(6) . . ?
C23 Fe2 C19 128.4(5) . . ?
C22 Fe2 C19 67.9(4) . . ?
C27 Fe2 C19 165.4(6) . . ?
C26 Fe2 C19 152.9(6) . . ?
C24 Fe2 C19 110.0(5) . . ?
C21 Fe2 C19 68.7(4) . . ?
C20 Fe2 C19 41.2(4) . . ?
C25 Fe2 C18 156.5(6) . . ?
C23 Fe2 C18 110.9(4) . . ?
C22 Fe2 C18 40.2(3) . . ?
C27 Fe2 C18 128.3(6) . . ?
C26 Fe2 C18 164.3(6) . . ?
C24 Fe2 C18 123.1(5) . . ?
C21 Fe2 C18 68.8(3) . . ?
C20 Fe2 C18 68.6(3) . . ?
C19 Fe2 C18 40.6(3) . . ?
C2 C1 C8 152.1(8) . . ?
C2 C1 C3 64.1(6) . . ?
C8 C1 C3 143.4(7) . . ?
C1 C2 C18 150.6(8) . . ?
C1 C2 C3 65.2(6) . . ?
C18 C2 C3 144.2(8) . . ?
C2 C3 C6 121.4(8) . . ?
C2 C3 C1 50.7(5) . . ?
C6 C3 C1 121.5(8) . . ?
C2 C3 C4 116.1(8) . . ?
C6 C3 C4 112.8(9) . . ?
C1 C3 C4 120.7(9) . . ?
C5 C4 C3 115.4(13) . . ?
C7 C6 C3 115.1(10) . . ?
C12 C8 C1 126.1(7) . . ?
C12 C8 C9 106.3(7) . . ?
C1 C8 C9 127.6(7) . . ?
C12 C8 Fe1 68.3(4) . . ?
C1 C8 Fe1 126.1(5) . . ?
C9 C8 Fe1 68.4(4) . . ?
C10 C9 C8 108.2(7) . . ?
C10 C9 Fe1 69.8(5) . . ?
C8 C9 Fe1 70.5(4) . . ?
C11 C10 C9 108.9(8) . . ?
C11 C10 Fe1 70.0(5) . . ?
C9 C10 Fe1 69.5(5) . . ?
C10 C11 C12 107.2(7) . . ?
C10 C11 Fe1 69.4(5) . . ?
C12 C11 Fe1 69.0(5) . . ?
C11 C12 C8 109.3(8) . . ?
C11 C12 Fe1 70.2(5) . . ?
C8 C12 Fe1 70.8(4) . . ?
C14 C13 C17 109.4(12) . . ?
C14 C13 Fe1 69.7(6) . . ?
C17 C13 Fe1 71.5(6) . . ?
C13 C14 C15 105.5(14) . . ?
C13 C14 Fe1 70.2(6) . . ?
C15 C14 Fe1 69.9(7) . . ?
C16 C15 C14 108.7(15) . . ?
C16 C15 Fe1 70.2(7) . . ?
C14 C15 Fe1 69.0(6) . . ?
C15 C16 C17 108.8(14) . . ?
C15 C16 Fe1 70.5(7) . . ?
C17 C16 Fe1 71.6(6) . . ?
C16 C17 C13 107.5(14) . . ?
C16 C17 Fe1 69.0(6) . . ?
C13 C17 Fe1 68.8(6) . . ?
C22 C18 C19 107.2(7) . . ?
C22 C18 C2 127.5(7) . . ?
C19 C18 C2 125.3(8) . . ?
C22 C18 Fe2 68.7(5) . . ?
C19 C18 Fe2 69.4(5) . . ?
C2 C18 Fe2 127.8(5) . . ?
C18 C19 C20 107.4(9) . . ?
C18 C19 Fe2 70.0(5) . . ?
C20 C19 Fe2 69.0(5) . . ?
C21 C20 C19 108.7(9) . . ?
C21 C20 Fe2 69.9(5) . . ?
C19 C20 Fe2 69.8(5) . . ?
C20 C21 C22 107.0(8) . . ?
C20 C21 Fe2 70.0(5) . . ?
C22 C21 Fe2 69.0(4) . . ?
C18 C22 C21 109.7(8) . . ?
C18 C22 Fe2 71.2(5) . . ?
C21 C22 Fe2 69.9(5) . . ?
C24 C23 C27 107.1(12) . . ?
C24 C23 Fe2 70.2(6) . . ?
C27 C23 Fe2 70.1(6) . . ?
C25 C24 C23 107.2(14) . . ?
C25 C24 Fe2 69.6(7) . . ?
C23 C24 Fe2 70.0(6) . . ?
C26 C25 C24 110.7(16) . . ?
C26 C25 Fe2 71.6(8) . . ?
C24 C25 Fe2 70.9(7) . . ?
C25 C26 C27 106.7(12) . . ?
C25 C26 Fe2 70.0(7) . . ?
C27 C26 Fe2 69.6(7) . . ?
C23 C27 C26 108.3(14) . . ?
C23 C27 Fe2 70.2(7) . . ?
C26 C27 Fe2 70.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.090

#=====================================================================
#=================

data_Compound_4a
_database_code_CSD               215044

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4,5-DIFERROCEN-1-YL-HEPTAN-3-ONE
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 Fe2 O'
_chemical_formula_weight         482.21

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'
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   'P 21'

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

_cell_length_a                   11.0169(8)
_cell_length_b                   7.8226(5)
_cell_length_c                   13.1321(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3290(10)
_cell_angle_gamma                90.00
_cell_volume                     1105.63(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4515
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.94
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      No
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   Analitycal
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3864
_reflns_number_gt                3049
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_solved_by                       'Simon Hernandez-Ortega'

_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     273
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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 0.74652(6) 0.48083(6) 1.01534(6) 0.0439(2) Uani 1 1 d . . .
Fe2 Fe 0.74595(6) 0.04837(7) 0.48593(6) 0.0471(3) Uani 1 1 d . . .
O1 O 0.7508(3) 0.5645(5) 0.7284(3) 0.0746(10) Uani 1 1 d . . .
C1 C 0.7768(5) 0.1843(8) 0.6205(4) 0.0500(15) Uani 1 1 d . . .
C2 C 0.8801(4) 0.0808(10) 0.6148(4) 0.0602(17) Uani 1 1 d . . .
H2 H 0.9144 -0.0094 0.6644 0.072 Uiso 1 1 calc R . .
C3 C 0.9246(5) 0.1250(10) 0.5244(5) 0.065(2) Uani 1 1 d . . .
H3 H 0.9954 0.0742 0.5012 0.078 Uiso 1 1 calc R . .
C4 C 0.8504(5) 0.2574(9) 0.4776(5) 0.0635(18) Uani 1 1 d . . .
H4 H 0.8585 0.3128 0.4125 0.076 Uiso 1 1 calc R . .
C5 C 0.7605(5) 0.2981(9) 0.5332(5) 0.061(2) Uani 1 1 d . . .
H5 H 0.6964 0.3863 0.5151 0.073 Uiso 1 1 calc R . .
C6 C 0.5933(7) -0.0969(14) 0.4735(6) 0.110(4) Uani 1 1 d . . .
H6 H 0.5390 -0.0980 0.5237 0.132 Uiso 1 1 calc R . .
C7 C 0.6951(10) -0.2009(12) 0.4785(7) 0.115(4) Uani 1 1 d . . .
H7 H 0.7247 -0.2887 0.5312 0.138 Uiso 1 1 calc R . .
C8 C 0.7451(6) -0.1624(11) 0.3932(6) 0.090(3) Uani 1 1 d . . .
H8 H 0.8178 -0.2164 0.3749 0.108 Uiso 1 1 calc R . .
C9 C 0.6722(6) -0.0347(11) 0.3377(4) 0.076(2) Uani 1 1 d . . .
H9 H 0.6871 0.0187 0.2740 0.091 Uiso 1 1 calc R . .
C10 C 0.5771(6) 0.0082(13) 0.3860(5) 0.098(3) Uani 1 1 d . . .
H10 H 0.5109 0.0920 0.3627 0.118 Uiso 1 1 calc R . .
C11 C 0.7147(5) 0.3183(8) 0.8874(4) 0.0525(16) Uani 1 1 d . . .
C12 C 0.7371(6) 0.2276(9) 0.9807(5) 0.061(2) Uani 1 1 d . . .
H12 H 0.8048 0.1456 1.0026 0.073 Uiso 1 1 calc R . .
C13 C 0.6465(6) 0.2714(9) 1.0395(5) 0.0709(19) Uani 1 1 d . . .
H13 H 0.6379 0.2235 1.1066 0.085 Uiso 1 1 calc R . .
C14 C 0.5692(5) 0.3923(10) 0.9787(5) 0.067(2) Uani 1 1 d . . .
H14 H 0.4977 0.4477 0.9984 0.081 Uiso 1 1 calc R . .
C15 C 0.6102(5) 0.4243(9) 0.8861(4) 0.0609(19) Uani 1 1 d . . .
H15 H 0.5727 0.5039 0.8306 0.073 Uiso 1 1 calc R . .
C16 C 0.8834(6) 0.6523(10) 1.0059(5) 0.085(2) Uani 1 1 d . . .
H16 H 0.9246 0.6677 0.9474 0.102 Uiso 1 1 calc R . .
C17 C 0.9189(4) 0.5428(10) 1.0895(5) 0.0724(19) Uani 1 1 d . . .
H17 H 0.9912 0.4666 1.1013 0.087 Uiso 1 1 calc R . .
C18 C 0.8369(6) 0.5630(10) 1.1561(4) 0.080(2) Uani 1 1 d . . .
H18 H 0.8412 0.5045 1.2227 0.096 Uiso 1 1 calc R . .
C19 C 0.7499(6) 0.6796(11) 1.1115(5) 0.077(2) Uani 1 1 d . . .
H19 H 0.6800 0.7185 1.1408 0.093 Uiso 1 1 calc R . .
C20 C 0.7750(7) 0.7328(9) 1.0200(6) 0.080(2) Uani 1 1 d . . .
H20 H 0.7267 0.8168 0.9727 0.096 Uiso 1 1 calc R . .
C21 C 0.7010(5) 0.1906(8) 0.7090(4) 0.0550(17) Uani 1 1 d . . .
H21 H 0.6222 0.2501 0.6833 0.066 Uiso 1 1 calc R . .
C22 C 0.7804(5) 0.2933(8) 0.8024(4) 0.0519(14) Uani 1 1 d . . .
H22 H 0.8546 0.2249 0.8303 0.062 Uiso 1 1 calc R . .
C23 C 0.6749(6) 0.0109(10) 0.7470(4) 0.094(3) Uani 1 1 d . . .
H23A H 0.7279 -0.0111 0.8148 0.112 Uiso 1 1 calc R . .
H23B H 0.6921 -0.0747 0.6986 0.112 Uiso 1 1 calc R . .
C24 C 0.5326(5) 0.0015(13) 0.7547(5) 0.124(4) Uani 1 1 d . . .
H24A H 0.5221 0.0574 0.8173 0.149 Uiso 1 1 calc R . .
H24B H 0.5078 -0.1160 0.7561 0.149 Uiso 1 1 calc R . .
H24C H 0.4823 0.0573 0.6953 0.149 Uiso 1 1 calc R . .
C25 C 0.8237(4) 0.4570(9) 0.7652(4) 0.0573(18) Uani 1 1 d . . .
C26 C 0.9571(5) 0.4800(10) 0.7702(5) 0.088(2) Uani 1 1 d . . .
H26A H 1.0001 0.4608 0.8418 0.106 Uiso 1 1 calc R . .
H26B H 0.9833 0.3905 0.7285 0.106 Uiso 1 1 calc R . .
C27 C 0.9993(6) 0.6368(9) 0.7380(5) 0.104(2) Uani 1 1 d . . .
H27A H 0.9569 0.6606 0.6677 0.125 Uiso 1 1 calc R . .
H27B H 1.0871 0.6303 0.7414 0.125 Uiso 1 1 calc R . .
H27C H 0.9827 0.7265 0.7830 0.125 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 0.0480(5) 0.0458(6) 0.0367(4) -0.0054(5) 0.0059(4) -0.0011(4)
Fe2 0.0489(5) 0.0540(6) 0.0366(5) -0.0098(5) 0.0049(4) 0.0000(4)
O1 0.096(3) 0.053(2) 0.078(2) 0.0125(19) 0.026(2) 0.013(2)
C1 0.058(3) 0.053(4) 0.031(3) -0.006(3) -0.008(2) 0.002(3)
C2 0.048(3) 0.073(4) 0.050(3) -0.027(3) -0.012(2) 0.020(3)
C3 0.048(3) 0.076(5) 0.073(4) -0.032(4) 0.016(3) 0.001(3)
C4 0.072(4) 0.064(4) 0.060(4) -0.015(3) 0.026(3) -0.026(3)
C5 0.055(4) 0.050(5) 0.082(5) -0.029(4) 0.023(3) 0.001(3)
C6 0.078(5) 0.173(11) 0.081(6) -0.054(6) 0.025(4) -0.064(5)
C7 0.153(9) 0.097(8) 0.082(7) 0.020(6) -0.004(6) -0.064(7)
C8 0.080(5) 0.067(5) 0.108(7) -0.057(5) -0.009(5) 0.011(4)
C9 0.088(4) 0.100(6) 0.044(4) -0.015(5) 0.021(3) -0.019(5)
C10 0.075(4) 0.128(8) 0.073(4) -0.035(5) -0.024(3) 0.002(5)
C11 0.045(3) 0.059(4) 0.050(4) -0.026(3) 0.001(3) 0.010(3)
C12 0.091(5) 0.039(4) 0.045(3) 0.000(3) -0.004(3) -0.001(3)
C13 0.092(5) 0.065(5) 0.064(4) -0.006(3) 0.036(4) -0.020(4)
C14 0.045(3) 0.087(6) 0.067(4) -0.020(4) 0.006(3) -0.018(3)
C15 0.056(3) 0.074(5) 0.047(3) -0.008(3) -0.002(3) 0.000(3)
C16 0.117(6) 0.090(5) 0.059(4) -0.029(4) 0.047(4) -0.063(5)
C17 0.041(3) 0.076(5) 0.095(4) -0.042(4) 0.001(3) -0.002(3)
C18 0.107(5) 0.076(5) 0.036(3) -0.012(4) -0.031(3) -0.019(5)
C19 0.081(5) 0.091(6) 0.062(5) -0.040(4) 0.022(4) -0.016(4)
C20 0.110(5) 0.047(4) 0.070(5) -0.019(4) -0.007(4) 0.004(4)
C21 0.049(3) 0.081(5) 0.032(3) -0.016(3) 0.002(2) 0.013(3)
C22 0.045(3) 0.063(4) 0.046(3) -0.003(3) 0.008(2) 0.000(3)
C23 0.170(6) 0.080(6) 0.043(3) -0.021(3) 0.050(4) -0.037(5)
C24 0.103(5) 0.177(10) 0.108(5) -0.043(7) 0.058(4) -0.035(7)
C25 0.043(3) 0.091(5) 0.034(3) -0.016(3) -0.001(2) 0.025(3)
C26 0.083(4) 0.086(4) 0.105(5) -0.038(4) 0.040(3) -0.011(4)
C27 0.121(6) 0.093(5) 0.115(5) -0.006(4) 0.060(4) -0.026(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
Fe1 C20 1.995(7) . ?
Fe1 C19 1.999(7) . ?
Fe1 C17 2.000(5) . ?
Fe1 C18 2.008(5) . ?
Fe1 C12 2.030(7) . ?
Fe1 C14 2.032(5) . ?
Fe1 C13 2.037(7) . ?
Fe1 C16 2.041(6) . ?
Fe1 C15 2.060(5) . ?
Fe1 C11 2.076(5) . ?
Fe2 C6 2.008(7) . ?
Fe2 C2 2.011(5) . ?
Fe2 C4 2.015(6) . ?
Fe2 C3 2.015(5) . ?
Fe2 C7 2.025(8) . ?
Fe2 C1 2.028(5) . ?
Fe2 C5 2.046(7) . ?
Fe2 C9 2.048(6) . ?
Fe2 C8 2.048(7) . ?
Fe2 C10 2.059(6) . ?
O1 C25 1.191(6) . ?
C1 C2 1.412(7) . ?
C1 C5 1.432(8) . ?
C1 C21 1.570(7) . ?
C2 C3 1.419(7) . ?
C3 C4 1.380(9) . ?
C4 C5 1.387(7) . ?
C6 C7 1.375(12) . ?
C6 C10 1.393(11) . ?
C7 C8 1.383(10) . ?
C8 C9 1.387(10) . ?
C9 C10 1.377(8) . ?
C11 C12 1.390(8) . ?
C11 C15 1.416(7) . ?
C11 C22 1.468(7) . ?
C12 C13 1.428(8) . ?
C13 C14 1.402(8) . ?
C14 C15 1.408(7) . ?
C16 C17 1.381(9) . ?
C16 C20 1.396(9) . ?
C17 C18 1.393(8) . ?
C18 C19 1.361(9) . ?
C19 C20 1.355(9) . ?
C21 C23 1.539(8) . ?
C21 C22 1.567(5) . ?
C22 C25 1.485(8) . ?
C23 C24 1.593(7) . ?
C25 C26 1.469(7) . ?
C26 C27 1.409(9) . ?

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
C20 Fe1 C19 39.7(3) . . ?
C20 Fe1 C17 67.6(3) . . ?
C19 Fe1 C17 67.4(2) . . ?
C20 Fe1 C18 67.1(3) . . ?
C19 Fe1 C18 39.7(3) . . ?
C17 Fe1 C18 40.7(2) . . ?
C20 Fe1 C12 166.2(3) . . ?
C19 Fe1 C12 153.4(3) . . ?
C17 Fe1 C12 110.1(3) . . ?
C18 Fe1 C12 120.7(3) . . ?
C20 Fe1 C14 118.8(3) . . ?
C19 Fe1 C14 107.6(3) . . ?
C17 Fe1 C14 164.4(3) . . ?
C18 Fe1 C14 126.1(3) . . ?
C12 Fe1 C14 67.3(3) . . ?
C20 Fe1 C13 151.3(3) . . ?
C19 Fe1 C13 117.7(3) . . ?
C17 Fe1 C13 127.4(3) . . ?
C18 Fe1 C13 107.0(3) . . ?
C12 Fe1 C13 41.1(2) . . ?
C14 Fe1 C13 40.3(2) . . ?
C20 Fe1 C16 40.5(3) . . ?
C19 Fe1 C16 67.2(3) . . ?
C17 Fe1 C16 40.0(2) . . ?
C18 Fe1 C16 67.5(3) . . ?
C12 Fe1 C16 129.1(3) . . ?
C14 Fe1 C16 153.5(3) . . ?
C13 Fe1 C16 165.7(3) . . ?
C20 Fe1 C15 108.6(3) . . ?
C19 Fe1 C15 126.8(3) . . ?
C17 Fe1 C15 154.5(2) . . ?
C18 Fe1 C15 163.3(3) . . ?
C12 Fe1 C15 67.2(3) . . ?
C14 Fe1 C15 40.2(2) . . ?
C13 Fe1 C15 68.4(2) . . ?
C16 Fe1 C15 120.6(3) . . ?
C20 Fe1 C11 128.9(3) . . ?
C19 Fe1 C11 164.8(3) . . ?
C17 Fe1 C11 121.4(2) . . ?
C18 Fe1 C11 154.9(3) . . ?
C12 Fe1 C11 39.6(2) . . ?
C14 Fe1 C11 67.2(2) . . ?
C13 Fe1 C11 68.3(3) . . ?
C16 Fe1 C11 110.7(2) . . ?
C15 Fe1 C11 40.0(2) . . ?
C6 Fe2 C2 126.3(3) . . ?
C6 Fe2 C4 158.9(4) . . ?
C2 Fe2 C4 67.5(3) . . ?
C6 Fe2 C3 160.9(4) . . ?
C2 Fe2 C3 41.3(2) . . ?
C4 Fe2 C3 40.0(2) . . ?
C6 Fe2 C7 39.9(3) . . ?
C2 Fe2 C7 107.9(3) . . ?
C4 Fe2 C7 159.0(4) . . ?
C3 Fe2 C7 122.9(4) . . ?
C6 Fe2 C1 110.4(3) . . ?
C2 Fe2 C1 40.9(2) . . ?
C4 Fe2 C1 68.3(2) . . ?
C3 Fe2 C1 69.7(2) . . ?
C7 Fe2 C1 122.7(3) . . ?
C6 Fe2 C5 125.1(3) . . ?
C2 Fe2 C5 68.2(3) . . ?
C4 Fe2 C5 39.9(2) . . ?
C3 Fe2 C5 68.3(2) . . ?
C7 Fe2 C5 159.5(3) . . ?
C1 Fe2 C5 41.2(2) . . ?
C6 Fe2 C9 65.7(3) . . ?
C2 Fe2 C9 155.6(2) . . ?
C4 Fe2 C9 108.7(3) . . ?
C3 Fe2 C9 120.0(2) . . ?
C7 Fe2 C9 66.4(3) . . ?
C1 Fe2 C9 162.4(3) . . ?
C5 Fe2 C9 125.5(3) . . ?
C6 Fe2 C8 66.3(3) . . ?
C2 Fe2 C8 120.7(3) . . ?
C4 Fe2 C8 123.4(3) . . ?
C3 Fe2 C8 105.6(3) . . ?
C7 Fe2 C8 39.7(3) . . ?
C1 Fe2 C8 156.7(3) . . ?
C5 Fe2 C8 159.9(3) . . ?
C9 Fe2 C8 39.6(3) . . ?
C6 Fe2 C10 40.0(3) . . ?
C2 Fe2 C10 163.2(3) . . ?
C4 Fe2 C10 122.5(3) . . ?
C3 Fe2 C10 155.0(3) . . ?
C7 Fe2 C10 67.6(4) . . ?
C1 Fe2 C10 126.6(3) . . ?
C5 Fe2 C10 109.9(3) . . ?
C9 Fe2 C10 39.2(2) . . ?
C8 Fe2 C10 67.0(3) . . ?
C2 C1 C5 106.1(5) . . ?
C2 C1 C21 128.3(5) . . ?
C5 C1 C21 125.3(5) . . ?
C2 C1 Fe2 68.9(3) . . ?
C5 C1 Fe2 70.1(3) . . ?
C21 C1 Fe2 130.2(4) . . ?
C1 C2 C3 109.3(6) . . ?
C1 C2 Fe2 70.2(3) . . ?
C3 C2 Fe2 69.5(3) . . ?
C4 C3 C2 106.1(5) . . ?
C4 C3 Fe2 70.0(3) . . ?
C2 C3 Fe2 69.2(3) . . ?
C3 C4 C5 111.1(6) . . ?
C3 C4 Fe2 70.0(4) . . ?
C5 C4 Fe2 71.2(4) . . ?
C4 C5 C1 107.3(6) . . ?
C4 C5 Fe2 68.9(4) . . ?
C1 C5 Fe2 68.8(4) . . ?
C7 C6 C10 110.4(8) . . ?
C7 C6 Fe2 70.8(4) . . ?
C10 C6 Fe2 72.0(5) . . ?
C6 C7 C8 107.1(8) . . ?
C6 C7 Fe2 69.4(5) . . ?
C8 C7 Fe2 71.0(5) . . ?
C7 C8 C9 107.2(7) . . ?
C7 C8 Fe2 69.3(5) . . ?
C9 C8 Fe2 70.2(4) . . ?
C10 C9 C8 110.2(7) . . ?
C10 C9 Fe2 70.8(4) . . ?
C8 C9 Fe2 70.2(3) . . ?
C9 C10 C6 105.1(8) . . ?
C9 C10 Fe2 70.0(3) . . ?
C6 C10 Fe2 68.0(4) . . ?
C12 C11 C15 107.5(5) . . ?
C12 C11 C22 125.3(6) . . ?
C15 C11 C22 126.9(5) . . ?
C12 C11 Fe1 68.4(4) . . ?
C15 C11 Fe1 69.4(3) . . ?
C22 C11 Fe1 132.2(4) . . ?
C11 C12 C13 109.9(6) . . ?
C11 C12 Fe1 72.0(4) . . ?
C13 C12 Fe1 69.7(4) . . ?
C14 C13 C12 105.3(6) . . ?
C14 C13 Fe1 69.6(4) . . ?
C12 C13 Fe1 69.2(4) . . ?
C13 C14 C15 110.1(6) . . ?
C13 C14 Fe1 70.0(3) . . ?
C15 C14 Fe1 71.0(3) . . ?
C14 C15 C11 107.1(6) . . ?
C14 C15 Fe1 68.8(3) . . ?
C11 C15 Fe1 70.6(3) . . ?
C17 C16 C20 106.2(6) . . ?
C17 C16 Fe1 68.4(4) . . ?
C20 C16 Fe1 68.0(4) . . ?
C16 C17 C18 108.4(6) . . ?
C16 C17 Fe1 71.6(3) . . ?
C18 C17 Fe1 70.0(3) . . ?
C19 C18 C17 107.4(6) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 Fe1 69.3(3) . . ?
C20 C19 C18 109.1(7) . . ?
C20 C19 Fe1 70.0(4) . . ?
C18 C19 Fe1 70.5(4) . . ?
C19 C20 C16 108.8(7) . . ?
C19 C20 Fe1 70.3(5) . . ?
C16 C20 Fe1 71.6(4) . . ?
C23 C21 C22 109.1(5) . . ?
C23 C21 C1 112.2(5) . . ?
C22 C21 C1 107.4(4) . . ?
C11 C22 C25 112.4(5) . . ?
C11 C22 C21 112.3(4) . . ?
C25 C22 C21 110.5(5) . . ?
C21 C23 C24 108.5(6) . . ?
O1 C25 C26 120.9(7) . . ?
O1 C25 C22 120.4(5) . . ?
C26 C25 C22 118.6(6) . . ?
C27 C26 C25 119.0(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.057