# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               ?
_journal_coden_cambridge         1048
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Zanotti, Valerio'
'Busetto, Luigi'
'Mazzoni, Rita'
'Salmi, Mauro'
'Zacchini, Stefano'
_publ_contact_author_email       valerio.zanotti@unibo.it
_publ_contact_author_name        'Zanotti, Valerio'

data_p21
_database_code_depnum_ccdc_archive 'CCDC 874558'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Fe O'
_chemical_formula_weight         330.19
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)

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

_cell_length_a                   7.418(2)
_cell_length_b                   10.583(3)
_cell_length_c                   10.003(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.473(3)
_cell_angle_gamma                90.00
_cell_volume                     776.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2918
_cell_measurement_theta_min      2.8185
_cell_measurement_theta_max      23.6795

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7282
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3028
_reflns_number_gt                2578
_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^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         3028
_refine_ls_number_parameters     200
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.9074(7) 0.3630(6) 0.2414(5) 0.0738(14) Uani 1 1 d U . .
H1 H 0.8971 0.3783 0.3315 0.089 Uiso 1 1 calc R . .
C2 C 0.8138(7) 0.2695(5) 0.1578(7) 0.0831(15) Uani 1 1 d U . .
H2 H 0.7300 0.2121 0.1830 0.100 Uiso 1 1 calc R . .
C3 C 0.8686(6) 0.2781(5) 0.0315(6) 0.0787(15) Uani 1 1 d U . .
H3 H 0.8277 0.2272 -0.0426 0.094 Uiso 1 1 calc R . .
C4 C 0.9947(6) 0.3752(5) 0.0339(5) 0.0654(12) Uani 1 1 d U . .
H4 H 1.0526 0.4004 -0.0381 0.079 Uiso 1 1 calc R . .
C5 C 1.0194(5) 0.4287(6) 0.1630(4) 0.0624(11) Uani 1 1 d U . .
H5 H 1.0963 0.4959 0.1920 0.075 Uiso 1 1 calc R . .
C6 C 0.5576(5) 0.5559(3) 0.1400(4) 0.0396(8) Uani 1 1 d U . .
C7 C 0.6803(6) 0.6288(4) 0.0735(4) 0.0498(9) Uani 1 1 d U . .
H7 H 0.7511 0.6963 0.1105 0.060 Uiso 1 1 calc R . .
C8 C 0.6746(7) 0.5798(5) -0.0594(4) 0.0608(11) Uani 1 1 d U . .
H8 H 0.7415 0.6097 -0.1244 0.073 Uiso 1 1 calc R . .
C9 C 0.5505(6) 0.4781(4) -0.0761(4) 0.0612(13) Uani 1 1 d U . .
H9 H 0.5210 0.4295 -0.1537 0.073 Uiso 1 1 calc R . .
C10 C 0.4791(5) 0.4634(5) 0.0463(4) 0.0516(11) Uani 1 1 d U . .
H10 H 0.3942 0.4028 0.0629 0.062 Uiso 1 1 calc R . .
C11 C 0.5196(5) 0.5718(3) 0.2807(4) 0.0416(8) Uani 1 1 d U . .
H11A H 0.4679 0.4948 0.3114 0.050 Uiso 1 1 calc R . .
H11B H 0.6316 0.5902 0.3406 0.050 Uiso 1 1 calc R . .
C12 C 0.3219(6) 0.6858(4) 0.4057(4) 0.0450(8) Uani 1 1 d U . .
H12 H 0.2663 0.6049 0.4241 0.054 Uiso 1 1 calc R . .
C13 C 0.1739(5) 0.7859(4) 0.3871(4) 0.0403(8) Uani 1 1 d U . .
C14 C -0.0067(5) 0.7514(4) 0.3735(4) 0.0537(10) Uani 1 1 d U . .
H14 H -0.0368 0.6663 0.3764 0.064 Uiso 1 1 calc R . .
C15 C -0.1433(5) 0.8399(4) 0.3556(5) 0.0570(10) Uani 1 1 d U . .
H15 H -0.2644 0.8145 0.3479 0.068 Uiso 1 1 calc R . .
C16 C -0.1008(5) 0.9682(4) 0.3491(4) 0.0493(10) Uani 1 1 d U . .
H16 H -0.1923 1.0290 0.3360 0.059 Uiso 1 1 calc R . .
C17 C 0.0797(6) 1.0023(4) 0.3625(4) 0.0557(10) Uani 1 1 d U . .
H17 H 0.1100 1.0873 0.3586 0.067 Uiso 1 1 calc R . .
C18 C 0.2157(5) 0.9142(4) 0.3814(4) 0.0512(11) Uani 1 1 d U . .
H18 H 0.3368 0.9399 0.3904 0.061 Uiso 1 1 calc R . .
C19 C 0.4632(6) 0.7162(4) 0.5204(4) 0.0553(11) Uani 1 1 d U . .
C20 C 0.5745(8) 0.7419(5) 0.6123(5) 0.0889(18) Uani 1 1 d U . .
H20 H 0.6628 0.7622 0.6851 0.107 Uiso 1 1 calc R . .
Fe1 Fe 0.75414(5) 0.44302(4) 0.07890(4) 0.03685(14) Uani 1 1 d . . .
O1 O 0.3922(3) 0.6753(2) 0.2821(2) 0.0431(6) Uani 1 1 d U . .

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
C1 0.071(3) 0.095(4) 0.057(3) 0.019(2) 0.015(2) 0.042(3)
C2 0.071(3) 0.059(3) 0.119(4) 0.031(3) 0.015(3) 0.014(3)
C3 0.066(3) 0.066(3) 0.100(4) -0.029(3) -0.003(3) 0.028(3)
C4 0.044(2) 0.085(3) 0.070(3) -0.003(2) 0.021(2) 0.022(2)
C5 0.0403(17) 0.073(3) 0.072(2) -0.009(3) -0.0002(16) 0.011(3)
C6 0.0377(18) 0.0380(19) 0.0437(18) -0.0005(16) 0.0077(15) 0.0099(15)
C7 0.058(2) 0.043(2) 0.051(2) 0.0062(18) 0.0142(17) 0.0058(18)
C8 0.076(3) 0.065(3) 0.044(2) 0.010(2) 0.0199(19) 0.021(2)
C9 0.055(2) 0.083(4) 0.0420(19) -0.019(2) -0.0031(16) 0.020(2)
C10 0.0331(15) 0.061(3) 0.060(2) -0.021(2) 0.0042(14) 0.003(2)
C11 0.0423(19) 0.0366(19) 0.0468(19) -0.0009(16) 0.0098(15) 0.0095(16)
C12 0.057(2) 0.040(2) 0.0417(19) 0.0032(16) 0.0193(16) 0.0067(17)
C13 0.0478(19) 0.038(2) 0.0380(17) -0.0029(15) 0.0147(14) 0.0049(16)
C14 0.051(2) 0.041(2) 0.071(3) -0.0026(19) 0.0141(19) -0.0007(18)
C15 0.041(2) 0.055(3) 0.077(3) -0.003(2) 0.0153(19) -0.001(2)
C16 0.053(2) 0.041(3) 0.056(2) -0.0010(17) 0.0140(16) 0.0137(18)
C17 0.070(3) 0.038(2) 0.063(2) 0.0022(18) 0.022(2) 0.0045(19)
C18 0.0454(19) 0.048(3) 0.062(2) -0.0004(17) 0.0133(16) 0.0006(17)
C19 0.068(3) 0.054(3) 0.044(2) -0.001(2) 0.0111(19) 0.020(2)
C20 0.110(4) 0.083(4) 0.065(3) -0.014(3) -0.015(3) 0.046(3)
Fe1 0.0331(2) 0.0370(2) 0.0416(2) -0.0024(3) 0.00941(15) 0.0040(3)
O1 0.0500(14) 0.0411(14) 0.0404(13) -0.0009(11) 0.0136(11) 0.0138(12)

_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
C1 C5 1.408(7) . ?
C1 C2 1.411(8) . ?
C1 Fe1 2.027(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 Fe1 2.022(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(7) . ?
C3 Fe1 2.028(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(6) . ?
C4 Fe1 2.034(4) . ?
C4 H4 0.9300 . ?
C5 Fe1 2.029(4) . ?
C5 H5 0.9300 . ?
C6 C10 1.420(5) . ?
C6 C7 1.430(5) . ?
C6 C11 1.485(5) . ?
C6 Fe1 2.047(3) . ?
C7 C8 1.422(6) . ?
C7 Fe1 2.040(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(7) . ?
C8 Fe1 2.029(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(6) . ?
C9 Fe1 2.033(4) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.030(3) . ?
C10 H10 0.9300 . ?
C11 O1 1.448(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O1 1.415(4) . ?
C12 C19 1.471(6) . ?
C12 C13 1.518(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.375(5) . ?
C13 C18 1.396(5) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.174(7) . ?
C20 H20 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
C5 C1 C2 107.2(5) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Fe1 C1 H1 126.0 . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 69.8(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 108.7(5) . . ?
C2 C3 Fe1 69.8(3) . . ?
C4 C3 Fe1 70.3(3) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.2(5) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 Fe1 70.1(2) . . ?
C1 C5 Fe1 69.6(2) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.0(3) . . ?
C10 C6 C11 125.9(3) . . ?
C7 C6 C11 127.0(3) . . ?
C10 C6 Fe1 69.0(2) . . ?
C7 C6 Fe1 69.3(2) . . ?
C11 C6 Fe1 126.3(2) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 Fe1 69.1(2) . . ?
C6 C7 Fe1 69.8(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 Fe1 70.0(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 Fe1 69.5(2) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 109.0(4) . . ?
C9 C10 Fe1 69.8(2) . . ?
C6 C10 Fe1 70.25(19) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe1 C10 H10 126.1 . . ?
O1 C11 C6 108.1(3) . . ?
O1 C11 H11A 110.1 . . ?
C6 C11 H11A 110.1 . . ?
O1 C11 H11B 110.1 . . ?
C6 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O1 C12 C19 112.8(3) . . ?
O1 C12 C13 107.5(3) . . ?
C19 C12 C13 111.2(3) . . ?
O1 C12 H12 108.4 . . ?
C19 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C14 C13 C18 118.2(4) . . ?
C14 C13 C12 120.2(4) . . ?
C18 C13 C12 121.5(4) . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C12 179.1(5) . . ?
C19 C20 H20 180.0 . . ?
C2 Fe1 C1 40.8(2) . . ?
C2 Fe1 C3 40.0(2) . . ?
C1 Fe1 C3 67.8(2) . . ?
C2 Fe1 C5 68.1(2) . . ?
C1 Fe1 C5 40.6(2) . . ?
C3 Fe1 C5 67.6(2) . . ?
C2 Fe1 C8 159.9(2) . . ?
C1 Fe1 C8 156.6(2) . . ?
C3 Fe1 C8 123.0(2) . . ?
C5 Fe1 C8 120.2(2) . . ?
C2 Fe1 C10 108.4(2) . . ?
C1 Fe1 C10 127.23(19) . . ?
C3 Fe1 C10 120.0(2) . . ?
C5 Fe1 C10 164.85(15) . . ?
C8 Fe1 C10 68.3(2) . . ?
C2 Fe1 C9 124.0(2) . . ?
C1 Fe1 C9 162.5(2) . . ?
C3 Fe1 C9 105.59(19) . . ?
C5 Fe1 C9 153.67(18) . . ?
C8 Fe1 C9 40.61(19) . . ?
C10 Fe1 C9 40.69(16) . . ?
C2 Fe1 C4 67.5(2) . . ?
C1 Fe1 C4 67.9(2) . . ?
C3 Fe1 C4 39.9(2) . . ?
C5 Fe1 C4 40.24(19) . . ?
C8 Fe1 C4 106.1(2) . . ?
C10 Fe1 C4 153.59(18) . . ?
C9 Fe1 C4 118.24(18) . . ?
C2 Fe1 C7 158.2(2) . . ?
C1 Fe1 C7 122.7(2) . . ?
C3 Fe1 C7 160.7(2) . . ?
C5 Fe1 C7 108.9(2) . . ?
C8 Fe1 C7 40.92(17) . . ?
C10 Fe1 C7 68.5(2) . . ?
C9 Fe1 C7 68.72(17) . . ?
C4 Fe1 C7 125.1(2) . . ?
C2 Fe1 C6 122.6(2) . . ?
C1 Fe1 C6 110.16(17) . . ?
C3 Fe1 C6 156.0(2) . . ?
C5 Fe1 C6 127.58(18) . . ?
C8 Fe1 C6 68.83(16) . . ?
C10 Fe1 C6 40.76(15) . . ?
C9 Fe1 C6 68.84(15) . . ?
C4 Fe1 C6 163.46(18) . . ?
C7 Fe1 C6 40.97(15) . . ?
C12 O1 C11 113.1(3) . . ?

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
C5 C1 C2 C3 0.2(5) . . . . ?
Fe1 C1 C2 C3 60.0(3) . . . . ?
C5 C1 C2 Fe1 -59.8(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
Fe1 C2 C3 C4 59.7(3) . . . . ?
C1 C2 C3 Fe1 -59.8(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
Fe1 C3 C4 C5 59.3(3) . . . . ?
C2 C3 C4 Fe1 -59.4(3) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
Fe1 C4 C5 C1 59.6(3) . . . . ?
C3 C4 C5 Fe1 -59.3(3) . . . . ?
C2 C1 C5 C4 -0.3(5) . . . . ?
Fe1 C1 C5 C4 -59.9(3) . . . . ?
C2 C1 C5 Fe1 59.6(3) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C11 C6 C7 C8 179.4(3) . . . . ?
Fe1 C6 C7 C8 58.9(3) . . . . ?
C10 C6 C7 Fe1 -58.9(3) . . . . ?
C11 C6 C7 Fe1 120.5(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
Fe1 C7 C8 C9 59.4(3) . . . . ?
C6 C7 C8 Fe1 -59.3(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
Fe1 C8 C9 C10 59.3(3) . . . . ?
C7 C8 C9 Fe1 -59.5(3) . . . . ?
C8 C9 C10 C6 0.2(5) . . . . ?
Fe1 C9 C10 C6 59.5(3) . . . . ?
C8 C9 C10 Fe1 -59.3(3) . . . . ?
C7 C6 C10 C9 -0.1(4) . . . . ?
C11 C6 C10 C9 -179.5(3) . . . . ?
Fe1 C6 C10 C9 -59.2(3) . . . . ?
C7 C6 C10 Fe1 59.1(3) . . . . ?
C11 C6 C10 Fe1 -120.4(3) . . . . ?
C10 C6 C11 O1 -100.5(4) . . . . ?
C7 C6 C11 O1 80.1(4) . . . . ?
Fe1 C6 C11 O1 170.4(2) . . . . ?
O1 C12 C13 C14 105.5(4) . . . . ?
C19 C12 C13 C14 -130.6(4) . . . . ?
O1 C12 C13 C18 -73.6(4) . . . . ?
C19 C12 C13 C18 50.3(5) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 -179.6(4) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
C12 C13 C18 C17 179.0(4) . . . . ?
O1 C12 C19 C20 124(37) . . . . ?
C13 C12 C19 C20 3(38) . . . . ?
C3 C2 Fe1 C1 -118.9(4) . . . . ?
C1 C2 Fe1 C3 118.9(4) . . . . ?
C3 C2 Fe1 C5 -80.8(3) . . . . ?
C1 C2 Fe1 C5 38.1(3) . . . . ?
C3 C2 Fe1 C8 37.9(7) . . . . ?
C1 C2 Fe1 C8 156.7(5) . . . . ?
C3 C2 Fe1 C10 115.0(3) . . . . ?
C1 C2 Fe1 C10 -126.2(3) . . . . ?
C3 C2 Fe1 C9 72.6(4) . . . . ?
C1 C2 Fe1 C9 -168.5(3) . . . . ?
C3 C2 Fe1 C4 -37.1(3) . . . . ?
C1 C2 Fe1 C4 81.7(3) . . . . ?
C3 C2 Fe1 C7 -167.0(5) . . . . ?
C1 C2 Fe1 C7 -48.1(7) . . . . ?
C3 C2 Fe1 C6 157.7(3) . . . . ?
C1 C2 Fe1 C6 -83.4(3) . . . . ?
C5 C1 Fe1 C2 118.4(5) . . . . ?
C5 C1 Fe1 C3 80.9(4) . . . . ?
C2 C1 Fe1 C3 -37.5(3) . . . . ?
C2 C1 Fe1 C5 -118.4(5) . . . . ?
C5 C1 Fe1 C8 -41.6(6) . . . . ?
C2 C1 Fe1 C8 -160.0(4) . . . . ?
C5 C1 Fe1 C10 -167.5(3) . . . . ?
C2 C1 Fe1 C10 74.1(4) . . . . ?
C5 C1 Fe1 C9 151.8(6) . . . . ?
C2 C1 Fe1 C9 33.4(8) . . . . ?
C5 C1 Fe1 C4 37.6(3) . . . . ?
C2 C1 Fe1 C4 -80.7(4) . . . . ?
C5 C1 Fe1 C7 -80.8(4) . . . . ?
C2 C1 Fe1 C7 160.8(3) . . . . ?
C5 C1 Fe1 C6 -124.7(3) . . . . ?
C2 C1 Fe1 C6 116.9(3) . . . . ?
C4 C3 Fe1 C2 -119.7(5) . . . . ?
C2 C3 Fe1 C1 38.1(3) . . . . ?
C4 C3 Fe1 C1 -81.5(3) . . . . ?
C2 C3 Fe1 C5 82.2(3) . . . . ?
C4 C3 Fe1 C5 -37.5(3) . . . . ?
C2 C3 Fe1 C8 -165.4(3) . . . . ?
C4 C3 Fe1 C8 74.9(4) . . . . ?
C2 C3 Fe1 C10 -83.2(4) . . . . ?
C4 C3 Fe1 C10 157.2(3) . . . . ?
C2 C3 Fe1 C9 -124.8(3) . . . . ?
C4 C3 Fe1 C9 115.6(3) . . . . ?
C2 C3 Fe1 C4 119.7(5) . . . . ?
C2 C3 Fe1 C7 165.3(5) . . . . ?
C4 C3 Fe1 C7 45.6(7) . . . . ?
C2 C3 Fe1 C6 -51.9(6) . . . . ?
C4 C3 Fe1 C6 -171.6(4) . . . . ?
C4 C5 Fe1 C2 80.6(4) . . . . ?
C1 C5 Fe1 C2 -38.3(4) . . . . ?
C4 C5 Fe1 C1 118.8(5) . . . . ?
C4 C5 Fe1 C3 37.2(4) . . . . ?
C1 C5 Fe1 C3 -81.6(4) . . . . ?
C4 C5 Fe1 C8 -79.0(4) . . . . ?
C1 C5 Fe1 C8 162.2(3) . . . . ?
C4 C5 Fe1 C10 160.2(8) . . . . ?
C1 C5 Fe1 C10 41.4(12) . . . . ?
C4 C5 Fe1 C9 -42.5(7) . . . . ?
C1 C5 Fe1 C9 -161.4(4) . . . . ?
C1 C5 Fe1 C4 -118.8(5) . . . . ?
C4 C5 Fe1 C7 -122.5(3) . . . . ?
C1 C5 Fe1 C7 118.7(3) . . . . ?
C4 C5 Fe1 C6 -164.4(3) . . . . ?
C1 C5 Fe1 C6 76.8(4) . . . . ?
C9 C8 Fe1 C2 46.6(7) . . . . ?
C7 C8 Fe1 C2 166.2(5) . . . . ?
C9 C8 Fe1 C1 -173.8(4) . . . . ?
C7 C8 Fe1 C1 -54.2(6) . . . . ?
C9 C8 Fe1 C3 74.7(3) . . . . ?
C7 C8 Fe1 C3 -165.7(3) . . . . ?
C9 C8 Fe1 C5 156.1(3) . . . . ?
C7 C8 Fe1 C5 -84.2(3) . . . . ?
C9 C8 Fe1 C10 -37.8(2) . . . . ?
C7 C8 Fe1 C10 81.8(3) . . . . ?
C7 C8 Fe1 C9 119.6(4) . . . . ?
C9 C8 Fe1 C4 114.8(3) . . . . ?
C7 C8 Fe1 C4 -125.5(3) . . . . ?
C9 C8 Fe1 C7 -119.6(4) . . . . ?
C9 C8 Fe1 C6 -81.8(3) . . . . ?
C7 C8 Fe1 C6 37.9(3) . . . . ?
C9 C10 Fe1 C2 -121.1(3) . . . . ?
C6 C10 Fe1 C2 118.8(3) . . . . ?
C9 C10 Fe1 C1 -162.5(3) . . . . ?
C6 C10 Fe1 C1 77.4(3) . . . . ?
C9 C10 Fe1 C3 -78.8(4) . . . . ?
C6 C10 Fe1 C3 161.1(3) . . . . ?
C9 C10 Fe1 C5 164.8(9) . . . . ?
C6 C10 Fe1 C5 44.7(11) . . . . ?
C9 C10 Fe1 C8 37.8(3) . . . . ?
C6 C10 Fe1 C8 -82.3(3) . . . . ?
C6 C10 Fe1 C9 -120.1(4) . . . . ?
C9 C10 Fe1 C4 -44.7(6) . . . . ?
C6 C10 Fe1 C4 -164.8(4) . . . . ?
C9 C10 Fe1 C7 81.9(3) . . . . ?
C6 C10 Fe1 C7 -38.2(2) . . . . ?
C9 C10 Fe1 C6 120.1(4) . . . . ?
C8 C9 Fe1 C2 -162.5(3) . . . . ?
C10 C9 Fe1 C2 78.5(4) . . . . ?
C8 C9 Fe1 C1 171.8(6) . . . . ?
C10 C9 Fe1 C1 52.8(7) . . . . ?
C8 C9 Fe1 C3 -122.9(3) . . . . ?
C10 C9 Fe1 C3 118.1(3) . . . . ?
C8 C9 Fe1 C5 -52.1(6) . . . . ?
C10 C9 Fe1 C5 -171.1(5) . . . . ?
C10 C9 Fe1 C8 -119.0(4) . . . . ?
C8 C9 Fe1 C10 119.0(4) . . . . ?
C8 C9 Fe1 C4 -81.8(3) . . . . ?
C10 C9 Fe1 C4 159.2(3) . . . . ?
C8 C9 Fe1 C7 37.7(3) . . . . ?
C10 C9 Fe1 C7 -81.4(3) . . . . ?
C8 C9 Fe1 C6 81.8(3) . . . . ?
C10 C9 Fe1 C6 -37.3(3) . . . . ?
C3 C4 Fe1 C2 37.2(3) . . . . ?
C5 C4 Fe1 C2 -82.2(4) . . . . ?
C3 C4 Fe1 C1 81.5(4) . . . . ?
C5 C4 Fe1 C1 -38.0(4) . . . . ?
C5 C4 Fe1 C3 -119.5(5) . . . . ?
C3 C4 Fe1 C5 119.5(5) . . . . ?
C3 C4 Fe1 C8 -122.5(3) . . . . ?
C5 C4 Fe1 C8 118.0(4) . . . . ?
C3 C4 Fe1 C10 -49.1(6) . . . . ?
C5 C4 Fe1 C10 -168.5(5) . . . . ?
C3 C4 Fe1 C9 -80.4(4) . . . . ?
C5 C4 Fe1 C9 160.1(3) . . . . ?
C3 C4 Fe1 C7 -163.2(3) . . . . ?
C5 C4 Fe1 C7 77.3(4) . . . . ?
C3 C4 Fe1 C6 167.9(5) . . . . ?
C5 C4 Fe1 C6 48.4(8) . . . . ?
C8 C7 Fe1 C2 -167.3(5) . . . . ?
C6 C7 Fe1 C2 -48.1(6) . . . . ?
C8 C7 Fe1 C1 157.4(3) . . . . ?
C6 C7 Fe1 C1 -83.4(3) . . . . ?
C8 C7 Fe1 C3 38.8(7) . . . . ?
C6 C7 Fe1 C3 158.0(5) . . . . ?
C8 C7 Fe1 C5 114.7(3) . . . . ?
C6 C7 Fe1 C5 -126.1(2) . . . . ?
C6 C7 Fe1 C8 119.2(4) . . . . ?
C8 C7 Fe1 C10 -81.2(3) . . . . ?
C6 C7 Fe1 C10 38.0(2) . . . . ?
C8 C7 Fe1 C9 -37.4(3) . . . . ?
C6 C7 Fe1 C9 81.8(2) . . . . ?
C8 C7 Fe1 C4 72.9(3) . . . . ?
C6 C7 Fe1 C4 -167.9(2) . . . . ?
C8 C7 Fe1 C6 -119.2(4) . . . . ?
C10 C6 Fe1 C2 -80.4(3) . . . . ?
C7 C6 Fe1 C2 160.9(3) . . . . ?
C11 C6 Fe1 C2 39.5(4) . . . . ?
C10 C6 Fe1 C1 -124.1(3) . . . . ?
C7 C6 Fe1 C1 117.1(3) . . . . ?
C11 C6 Fe1 C1 -4.3(4) . . . . ?
C10 C6 Fe1 C3 -43.5(5) . . . . ?
C7 C6 Fe1 C3 -162.2(5) . . . . ?
C11 C6 Fe1 C3 76.4(6) . . . . ?
C10 C6 Fe1 C5 -166.6(3) . . . . ?
C7 C6 Fe1 C5 74.7(3) . . . . ?
C11 C6 Fe1 C5 -46.7(4) . . . . ?
C10 C6 Fe1 C8 80.9(3) . . . . ?
C7 C6 Fe1 C8 -37.8(3) . . . . ?
C11 C6 Fe1 C8 -159.2(4) . . . . ?
C7 C6 Fe1 C10 -118.7(3) . . . . ?
C11 C6 Fe1 C10 119.9(4) . . . . ?
C10 C6 Fe1 C9 37.2(3) . . . . ?
C7 C6 Fe1 C9 -81.5(3) . . . . ?
C11 C6 Fe1 C9 157.1(4) . . . . ?
C10 C6 Fe1 C4 155.8(6) . . . . ?
C7 C6 Fe1 C4 37.1(7) . . . . ?
C11 C6 Fe1 C4 -84.3(7) . . . . ?
C10 C6 Fe1 C7 118.7(3) . . . . ?
C11 C6 Fe1 C7 -121.4(4) . . . . ?
C19 C12 O1 C11 64.1(4) . . . . ?
C13 C12 O1 C11 -172.9(3) . . . . ?
C6 C11 O1 C12 169.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.054