#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/13/2221377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221377
loop_
_publ_author_name
'Imhof, Wolfgang'
_publ_section_title
;
 N-(2-Ferrocenylethylidene)-4-(trifluoromethyl)aniline
;
_journal_coeditor_code           HG2490
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m461
_journal_paper_doi               10.1107/S1600536809011039
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C13 H9 F3 N)]'
_chemical_formula_moiety         'C18 H14 F3 Fe N'
_chemical_formula_sum            'C18 H14 F3 Fe N'
_chemical_formula_weight         357.15
_chemical_name_systematic
;
N-(2-Ferrocenylethylidene)-4-(trifluoromethyl)aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.467(8)
_cell_angle_beta                 91.670(5)
_cell_angle_gamma                99.152(8)
_cell_formula_units_Z            2
_cell_length_a                   5.8446(7)
_cell_length_b                   10.3830(10)
_cell_length_c                   12.972(2)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      3.20
_cell_volume                     762.88(17)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2064
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1937
_reflns_number_total             2064
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2490.cif
_cod_data_source_block           I
_cod_original_cell_volume        762.9(2)
_cod_database_code               2221377
_cod_database_fobs_code          2221377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.48698(5) 0.24098(3) 0.23674(3) 0.03550(19) Uani d . 1 . .
C C1 0.3215(5) 0.3525(3) 0.0515(2) 0.0442(6) Uani d . 1 . .
H H1 0.4421 0.3603 0.0043 0.053 Uiso calc R 1 . .
N N1 0.1114(4) 0.3180(2) 0.01264(18) 0.0461(6) Uani d . 1 . .
C C2 0.0736(5) 0.2917(3) -0.0978(2) 0.0420(6) Uani d . 1 . .
C C3 0.2148(5) 0.2243(3) -0.1663(2) 0.0467(7) Uani d . 1 . .
H H3 0.3436 0.1928 -0.1391 0.056 Uiso calc R 1 . .
C C4 0.1667(5) 0.2035(3) -0.2739(2) 0.0483(7) Uani d . 1 . .
H H4 0.2636 0.1586 -0.3202 0.058 Uiso calc R 1 . .
C C5 -0.0220(5) 0.2480(3) -0.3142(2) 0.0463(7) Uani d . 1 A .
C C6 -0.1655(5) 0.3124(3) -0.2467(2) 0.0467(7) Uani d . 1 . .
H H6 -0.2961 0.3420 -0.2740 0.056 Uiso calc R 1 . .
C C7 -0.1173(4) 0.3332(3) -0.1395(2) 0.0463(7) Uani d . 1 . .
H H7 -0.2167 0.3767 -0.0935 0.056 Uiso calc R 1 . .
C C8 -0.0774(7) 0.2247(4) -0.4301(3) 0.0617(9) Uani d . 1 . .
F F1 -0.056(3) 0.3334(12) -0.4661(11) 0.101(5) Uani d P 0.52(2) A 1
F F2 0.1063(14) 0.1998(13) -0.4864(8) 0.108(4) Uani d P 0.52(2) A 1
F F3 -0.312(3) 0.184(3) -0.4518(9) 0.170(8) Uani d P 0.52(2) A 1
F F1X -0.140(4) 0.3235(14) -0.4636(12) 0.124(6) Uani d P 0.48(2) A 2
F F2X 0.020(5) 0.144(2) -0.4837(9) 0.195(9) Uani d P 0.48(2) A 2
F F3X -0.225(3) 0.1227(9) -0.4659(7) 0.097(4) Uani d P 0.48(2) A 2
C C9 0.3850(4) 0.3802(3) 0.1628(2) 0.0417(6) Uani d . 1 . .
C C10 0.2396(5) 0.3601(3) 0.2476(2) 0.0440(6) Uani d . 1 . .
H H10 0.0763 0.3315 0.2418 0.053 Uiso calc R 1 . .
C C11 0.3828(5) 0.3903(3) 0.3413(2) 0.0492(7) Uani d . 1 . .
H H11 0.3318 0.3855 0.4096 0.059 Uiso calc R 1 . .
C C12 0.6162(5) 0.4291(3) 0.3163(2) 0.0494(7) Uani d . 1 . .
H H12 0.7474 0.4546 0.3649 0.059 Uiso calc R 1 . .
C C13 0.6191(5) 0.4234(3) 0.2070(2) 0.0463(7) Uani d . 1 . .
H H13 0.7524 0.4443 0.1692 0.056 Uiso calc R 1 . .
C C14 0.4441(5) 0.0678(3) 0.1292(2) 0.0520(7) Uani d . 1 . .
H H14 0.3790 0.0548 0.0594 0.062 Uiso calc R 1 . .
C C15 0.6824(5) 0.1108(3) 0.1618(2) 0.0477(7) Uani d . 1 . .
H H15 0.8049 0.1312 0.1178 0.057 Uiso calc R 1 . .
C C16 0.7044(5) 0.1177(3) 0.2719(2) 0.0455(7) Uani d . 1 . .
H H16 0.8444 0.1435 0.3149 0.055 Uiso calc R 1 . .
C C17 0.4799(5) 0.0790(3) 0.3063(2) 0.0498(7) Uani d . 1 . .
H H17 0.4436 0.0748 0.3767 0.060 Uiso calc R 1 . .
C C18 0.3203(5) 0.0479(3) 0.2188(3) 0.0503(7) Uani d . 1 . .
H H18 0.1579 0.0187 0.2195 0.060 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3010 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 Fe1 C10 . . 41.32(11) ?
C9 Fe1 C13 . . 41.45(11) ?
C10 Fe1 C13 . . 69.23(11) ?
C9 Fe1 C15 . . 119.87(12) ?
C10 Fe1 C15 . . 155.72(12) ?
C13 Fe1 C15 . . 106.89(12) ?
C9 Fe1 C16 . . 155.40(12) ?
C10 Fe1 C16 . . 162.11(11) ?
C13 Fe1 C16 . . 120.16(11) ?
C15 Fe1 C16 . . 40.69(12) ?
C9 Fe1 C14 . . 106.89(12) ?
C10 Fe1 C14 . . 120.63(12) ?
C13 Fe1 C14 . . 124.95(12) ?
C15 Fe1 C14 . . 40.75(11) ?
C16 Fe1 C14 . . 68.29(12) ?
C9 Fe1 C17 . . 161.88(12) ?
C10 Fe1 C17 . . 125.05(11) ?
C13 Fe1 C17 . . 155.74(12) ?
C15 Fe1 C17 . . 68.32(12) ?
C16 Fe1 C17 . . 40.68(11) ?
C14 Fe1 C17 . . 67.88(12) ?
C9 Fe1 C11 . . 68.69(12) ?
C10 Fe1 C11 . . 40.42(12) ?
C13 Fe1 C11 . . 68.35(12) ?
C15 Fe1 C11 . . 162.24(12) ?
C16 Fe1 C11 . . 125.61(12) ?
C14 Fe1 C11 . . 155.91(13) ?
C17 Fe1 C11 . . 108.56(12) ?
C9 Fe1 C12 . . 68.79(11) ?
C10 Fe1 C12 . . 68.55(11) ?
C13 Fe1 C12 . . 40.31(12) ?
C15 Fe1 C12 . . 124.85(12) ?
C16 Fe1 C12 . . 107.87(12) ?
C14 Fe1 C12 . . 161.84(13) ?
C17 Fe1 C12 . . 121.59(12) ?
C11 Fe1 C12 . . 40.65(12) ?
C9 Fe1 C18 . . 124.84(12) ?
C10 Fe1 C18 . . 107.73(11) ?
C13 Fe1 C18 . . 162.30(13) ?
C15 Fe1 C18 . . 68.31(12) ?
C16 Fe1 C18 . . 68.09(11) ?
C14 Fe1 C18 . . 40.46(12) ?
C17 Fe1 C18 . . 40.09(12) ?
C11 Fe1 C18 . . 121.37(12) ?
C12 Fe1 C18 . . 156.31(13) ?
N1 C1 C9 . . 123.8(2) ?
N1 C1 H1 . . 118.1 ?
C9 C1 H1 . . 118.1 ?
C1 N1 C2 . . 118.0(2) ?
C7 C2 C3 . . 118.9(3) ?
C7 C2 N1 . . 117.4(3) ?
C3 C2 N1 . . 123.6(3) ?
C4 C3 C2 . . 120.0(3) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.4(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.0(3) ?
C4 C5 C8 . . 120.8(3) ?
C6 C5 C8 . . 119.2(3) ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C2 . . 121.1(3) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
F2X C8 F3X . . 71.3(19) ?
F2X C8 F1X . . 122.9(13) ?
F3X C8 F1X . . 108.1(9) ?
F2X C8 F1 . . 110.8(16) ?
F3X C8 F1 . . 124.4(8) ?
F1X C8 F1 . . 22.1(12) ?
F2X C8 F2 . . 31.8(15) ?
F3X C8 F2 . . 101.3(9) ?
F1X C8 F2 . . 103.8(11) ?
F1 C8 F2 . . 85.3(10) ?
F2X C8 F3 . . 107(2) ?
F3X C8 F3 . . 38.2(9) ?
F1X C8 F3 . . 77.4(10) ?
F1 C8 F3 . . 98.7(10) ?
F2 C8 F3 . . 131.5(11) ?
F2X C8 C5 . . 116.2(7) ?
F3X C8 C5 . . 114.9(5) ?
F1X C8 C5 . . 114.7(7) ?
F1 C8 C5 . . 112.6(7) ?
F2 C8 C5 . . 112.7(5) ?
F3 C8 C5 . . 110.0(6) ?
C8 F2X F3X . . 55.8(11) ?
C8 F3X F2X . . 52.8(9) ?
C10 C9 C13 . . 107.4(2) ?
C10 C9 C1 . . 128.3(2) ?
C13 C9 C1 . . 124.1(2) ?
C10 C9 Fe1 . . 69.78(15) ?
C13 C9 Fe1 . . 69.64(15) ?
C1 C9 Fe1 . . 121.78(19) ?
C11 C10 C9 . . 107.8(2) ?
C11 C10 Fe1 . . 70.21(17) ?
C9 C10 Fe1 . . 68.91(14) ?
C11 C10 H10 . . 126.1 ?
C9 C10 H10 . . 126.1 ?
Fe1 C10 H10 . . 126.3 ?
C10 C11 C12 . . 108.5(3) ?
C10 C11 Fe1 . . 69.37(16) ?
C12 C11 Fe1 . . 69.71(16) ?
C10 C11 H11 . . 125.7 ?
C12 C11 H11 . . 125.7 ?
Fe1 C11 H11 . . 126.8 ?
C13 C12 C11 . . 108.3(3) ?
C13 C12 Fe1 . . 69.33(16) ?
C11 C12 Fe1 . . 69.64(16) ?
C13 C12 H12 . . 125.9 ?
C11 C12 H12 . . 125.9 ?
Fe1 C12 H12 . . 126.7 ?
C12 C13 C9 . . 108.0(2) ?
C12 C13 Fe1 . . 70.36(16) ?
C9 C13 Fe1 . . 68.90(15) ?
C12 C13 H13 . . 126.0 ?
C9 C13 H13 . . 126.0 ?
Fe1 C13 H13 . . 126.3 ?
C18 C14 C15 . . 108.2(3) ?
C18 C14 Fe1 . . 70.27(16) ?
C15 C14 Fe1 . . 69.53(16) ?
C18 C14 H14 . . 125.9 ?
C15 C14 H14 . . 125.9 ?
Fe1 C14 H14 . . 125.9 ?
C16 C15 C14 . . 107.6(3) ?
C16 C15 Fe1 . . 69.69(16) ?
C14 C15 Fe1 . . 69.72(16) ?
C16 C15 H15 . . 126.2 ?
C14 C15 H15 . . 126.2 ?
Fe1 C15 H15 . . 126.0 ?
C15 C16 C17 . . 107.8(3) ?
C15 C16 Fe1 . . 69.62(17) ?
C17 C16 Fe1 . . 69.82(16) ?
C15 C16 H16 . . 126.1 ?
C17 C16 H16 . . 126.1 ?
Fe1 C16 H16 . . 126.0 ?
C18 C17 C16 . . 108.5(3) ?
C18 C17 Fe1 . . 70.35(17) ?
C16 C17 Fe1 . . 69.50(16) ?
C18 C17 H17 . . 125.8 ?
C16 C17 H17 . . 125.8 ?
Fe1 C17 H17 . . 126.0 ?
C17 C18 C14 . . 107.9(2) ?
C17 C18 Fe1 . . 69.56(16) ?
C14 C18 Fe1 . . 69.28(16) ?
C17 C18 H18 . . 126.0 ?
C14 C18 H18 . . 126.0 ?
Fe1 C18 H18 . . 126.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C9 . 2.027(3) ?
Fe1 C10 . 2.038(3) ?
Fe1 C13 . 2.037(3) ?
Fe1 C15 . 2.038(3) ?
Fe1 C16 . 2.039(3) ?
Fe1 C14 . 2.041(3) ?
Fe1 C17 . 2.043(3) ?
Fe1 C11 . 2.049(3) ?
Fe1 C12 . 2.050(3) ?
Fe1 C18 . 2.054(3) ?
C1 N1 . 1.284(3) ?
C1 C9 . 1.446(4) ?
C1 H1 . 0.9500 ?
N1 C2 . 1.413(4) ?
C2 C7 . 1.388(4) ?
C2 C3 . 1.400(4) ?
C3 C4 . 1.386(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(4) ?
C5 C8 . 1.496(4) ?
C6 C7 . 1.381(4) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 F2X . 1.213(12) ?
C8 F3X . 1.260(10) ?
C8 F1X . 1.284(14) ?
C8 F1 . 1.288(11) ?
C8 F2 . 1.348(8) ?
C8 F3 . 1.372(13) ?
F2X F3X . 1.44(4) ?
C9 C10 . 1.434(4) ?
C9 C13 . 1.438(4) ?
C10 C11 . 1.412(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.424(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.408(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C18 . 1.416(4) ?
C14 C15 . 1.420(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.418(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.419(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.404(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 C1 N1 C2 . . . . -178.9(2) ?
C1 N1 C2 C7 . . . . -141.5(3) ?
C1 N1 C2 C3 . . . . 39.9(4) ?
C7 C2 C3 C4 . . . . 1.9(4) ?
N1 C2 C3 C4 . . . . -179.5(2) ?
C2 C3 C4 C5 . . . . -0.6(4) ?
C3 C4 C5 C6 . . . . -0.7(4) ?
C3 C4 C5 C8 . . . . -179.2(3) ?
C4 C5 C6 C7 . . . . 0.8(4) ?
C8 C5 C6 C7 . . . . 179.3(3) ?
C5 C6 C7 C2 . . . . 0.5(4) ?
C3 C2 C7 C6 . . . . -1.8(4) ?
N1 C2 C7 C6 . . . . 179.4(2) ?
C4 C5 C8 F2X . . . . 14.3(19) ?
C6 C5 C8 F2X . . . . -164.2(19) ?
C4 C5 C8 F3X . . . . 94.9(9) ?
C6 C5 C8 F3X . . . . -83.7(9) ?
C4 C5 C8 F1X . . . . -139.0(12) ?
C6 C5 C8 F1X . . . . 42.5(12) ?
C4 C5 C8 F1 . . . . -114.9(8) ?
C6 C5 C8 F1 . . . . 66.5(9) ?
C4 C5 C8 F2 . . . . -20.5(7) ?
C6 C5 C8 F2 . . . . 161.0(6) ?
C4 C5 C8 F3 . . . . 136.1(14) ?
C6 C5 C8 F3 . . . . -42.5(14) ?
F1X C8 F2X F3X . . . . -99.9(19) ?
F1 C8 F2X F3X . . . . -120.7(11) ?
F2 C8 F2X F3X . . . . -160(2) ?
F3 C8 F2X F3X . . . . -14.1(12) ?
C5 C8 F2X F3X . . . . 109.2(9) ?
F1X C8 F3X F2X . . . . 119.5(12) ?
F1 C8 F3X F2X . . . . 102.8(12) ?
F2 C8 F3X F2X . . . . 10.8(11) ?
F3 C8 F3X F2X . . . . 157.8(16) ?
C5 C8 F3X F2X . . . . -110.9(10) ?
N1 C1 C9 C10 . . . . 8.2(4) ?
N1 C1 C9 C13 . . . . -177.7(3) ?
N1 C1 C9 Fe1 . . . . 96.6(3) ?
C13 Fe1 C9 C10 . . . . -118.5(2) ?
C15 Fe1 C9 C10 . . . . 159.84(16) ?
C16 Fe1 C9 C10 . . . . -167.9(2) ?
C14 Fe1 C9 C10 . . . . 117.46(17) ?
C17 Fe1 C9 C10 . . . . 47.2(4) ?
C11 Fe1 C9 C10 . . . . -37.45(16) ?
C12 Fe1 C9 C10 . . . . -81.22(17) ?
C18 Fe1 C9 C10 . . . . 76.70(19) ?
C10 Fe1 C9 C13 . . . . 118.5(2) ?
C15 Fe1 C9 C13 . . . . -81.71(19) ?
C16 Fe1 C9 C13 . . . . -49.5(3) ?
C14 Fe1 C9 C13 . . . . -124.09(17) ?
C17 Fe1 C9 C13 . . . . 165.6(3) ?
C11 Fe1 C9 C13 . . . . 81.00(18) ?
C12 Fe1 C9 C13 . . . . 37.23(17) ?
C18 Fe1 C9 C13 . . . . -164.85(17) ?
C10 Fe1 C9 C1 . . . . -123.3(3) ?
C13 Fe1 C9 C1 . . . . 118.2(3) ?
C15 Fe1 C9 C1 . . . . 36.5(3) ?
C16 Fe1 C9 C1 . . . . 68.8(3) ?
C14 Fe1 C9 C1 . . . . -5.9(2) ?
C17 Fe1 C9 C1 . . . . -76.1(4) ?
C11 Fe1 C9 C1 . . . . -160.8(2) ?
C12 Fe1 C9 C1 . . . . 155.5(2) ?
C18 Fe1 C9 C1 . . . . -46.6(3) ?
C13 C9 C10 C11 . . . . -0.1(3) ?
C1 C9 C10 C11 . . . . 174.8(3) ?
Fe1 C9 C10 C11 . . . . 59.68(19) ?
C13 C9 C10 Fe1 . . . . -59.74(18) ?
C1 C9 C10 Fe1 . . . . 115.1(3) ?
C9 Fe1 C10 C11 . . . . -119.1(2) ?
C13 Fe1 C10 C11 . . . . -80.61(18) ?
C15 Fe1 C10 C11 . . . . -165.7(2) ?
C16 Fe1 C10 C11 . . . . 44.4(4) ?
C14 Fe1 C10 C11 . . . . 160.21(17) ?
C17 Fe1 C10 C11 . . . . 77.1(2) ?
C12 Fe1 C10 C11 . . . . -37.27(17) ?
C18 Fe1 C10 C11 . . . . 117.87(18) ?
C13 Fe1 C10 C9 . . . . 38.50(16) ?
C15 Fe1 C10 C9 . . . . -46.6(3) ?
C16 Fe1 C10 C9 . . . . 163.6(3) ?
C14 Fe1 C10 C9 . . . . -80.67(19) ?
C17 Fe1 C10 C9 . . . . -163.83(16) ?
C11 Fe1 C10 C9 . . . . 119.1(2) ?
C12 Fe1 C10 C9 . . . . 81.85(17) ?
C18 Fe1 C10 C9 . . . . -123.01(17) ?
C9 C10 C11 C12 . . . . 0.0(3) ?
Fe1 C10 C11 C12 . . . . 58.9(2) ?
C9 C10 C11 Fe1 . . . . -58.87(18) ?
C9 Fe1 C11 C10 . . . . 38.25(16) ?
C13 Fe1 C11 C10 . . . . 82.96(18) ?
C15 Fe1 C11 C10 . . . . 160.6(3) ?
C16 Fe1 C11 C10 . . . . -164.66(16) ?
C14 Fe1 C11 C10 . . . . -45.5(4) ?
C17 Fe1 C11 C10 . . . . -122.69(17) ?
C12 Fe1 C11 C10 . . . . 120.1(2) ?
C18 Fe1 C11 C10 . . . . -80.5(2) ?
C9 Fe1 C11 C12 . . . . -81.84(18) ?
C10 Fe1 C11 C12 . . . . -120.1(2) ?
C13 Fe1 C11 C12 . . . . -37.14(17) ?
C15 Fe1 C11 C12 . . . . 40.5(4) ?
C16 Fe1 C11 C12 . . . . 75.2(2) ?
C14 Fe1 C11 C12 . . . . -165.6(3) ?
C17 Fe1 C11 C12 . . . . 117.21(18) ?
C18 Fe1 C11 C12 . . . . 159.45(17) ?
C10 C11 C12 C13 . . . . 0.1(3) ?
Fe1 C11 C12 C13 . . . . 58.7(2) ?
C10 C11 C12 Fe1 . . . . -58.7(2) ?
C9 Fe1 C12 C13 . . . . -38.26(17) ?
C10 Fe1 C12 C13 . . . . -82.77(18) ?
C15 Fe1 C12 C13 . . . . 74.1(2) ?
C16 Fe1 C12 C13 . . . . 115.86(18) ?
C14 Fe1 C12 C13 . . . . 41.2(4) ?
C17 Fe1 C12 C13 . . . . 158.37(17) ?
C11 Fe1 C12 C13 . . . . -119.8(3) ?
C18 Fe1 C12 C13 . . . . -168.1(2) ?
C9 Fe1 C12 C11 . . . . 81.58(18) ?
C10 Fe1 C12 C11 . . . . 37.07(17) ?
C13 Fe1 C12 C11 . . . . 119.8(3) ?
C15 Fe1 C12 C11 . . . . -166.04(16) ?
C16 Fe1 C12 C11 . . . . -124.31(18) ?
C14 Fe1 C12 C11 . . . . 161.0(3) ?
C17 Fe1 C12 C11 . . . . -81.8(2) ?
C18 Fe1 C12 C11 . . . . -48.3(3) ?
C11 C12 C13 C9 . . . . -0.1(3) ?
Fe1 C12 C13 C9 . . . . 58.81(19) ?
C11 C12 C13 Fe1 . . . . -58.9(2) ?
C10 C9 C13 C12 . . . . 0.1(3) ?
C1 C9 C13 C12 . . . . -175.0(3) ?
Fe1 C9 C13 C12 . . . . -59.7(2) ?
C10 C9 C13 Fe1 . . . . 59.83(18) ?
C1 C9 C13 Fe1 . . . . -115.3(3) ?
C9 Fe1 C13 C12 . . . . 119.3(2) ?
C10 Fe1 C13 C12 . . . . 80.94(18) ?
C15 Fe1 C13 C12 . . . . -124.41(18) ?
C16 Fe1 C13 C12 . . . . -82.1(2) ?
C14 Fe1 C13 C12 . . . . -165.50(16) ?
C17 Fe1 C13 C12 . . . . -49.8(3) ?
C11 Fe1 C13 C12 . . . . 37.44(17) ?
C18 Fe1 C13 C12 . . . . 164.2(3) ?
C10 Fe1 C13 C9 . . . . -38.38(16) ?
C15 Fe1 C13 C9 . . . . 116.27(17) ?
C16 Fe1 C13 C9 . . . . 158.53(16) ?
C14 Fe1 C13 C9 . . . . 75.2(2) ?
C17 Fe1 C13 C9 . . . . -169.2(2) ?
C11 Fe1 C13 C9 . . . . -81.87(18) ?
C12 Fe1 C13 C9 . . . . -119.3(2) ?
C18 Fe1 C13 C9 . . . . 44.9(4) ?
C9 Fe1 C14 C18 . . . . -124.34(17) ?
C10 Fe1 C14 C18 . . . . -81.4(2) ?
C13 Fe1 C14 C18 . . . . -166.32(17) ?
C15 Fe1 C14 C18 . . . . 119.2(3) ?
C16 Fe1 C14 C18 . . . . 81.25(18) ?
C17 Fe1 C14 C18 . . . . 37.24(17) ?
C11 Fe1 C14 C18 . . . . -48.9(4) ?
C12 Fe1 C14 C18 . . . . 162.4(3) ?
C9 Fe1 C14 C15 . . . . 116.43(18) ?
C10 Fe1 C14 C15 . . . . 159.34(17) ?
C13 Fe1 C14 C15 . . . . 74.4(2) ?
C16 Fe1 C14 C15 . . . . -37.99(17) ?
C17 Fe1 C14 C15 . . . . -81.99(19) ?
C11 Fe1 C14 C15 . . . . -168.1(2) ?
C12 Fe1 C14 C15 . . . . 43.1(4) ?
C18 Fe1 C14 C15 . . . . -119.2(3) ?
C18 C14 C15 C16 . . . . -0.2(3) ?
Fe1 C14 C15 C16 . . . . 59.6(2) ?
C18 C14 C15 Fe1 . . . . -59.9(2) ?
C9 Fe1 C15 C16 . . . . 160.10(16) ?
C10 Fe1 C15 C16 . . . . -166.3(2) ?
C13 Fe1 C15 C16 . . . . 116.89(17) ?
C14 Fe1 C15 C16 . . . . -118.7(2) ?
C17 Fe1 C15 C16 . . . . -37.88(17) ?
C11 Fe1 C15 C16 . . . . 45.3(4) ?
C12 Fe1 C15 C16 . . . . 76.3(2) ?
C18 Fe1 C15 C16 . . . . -81.18(18) ?
C9 Fe1 C15 C14 . . . . -81.2(2) ?
C10 Fe1 C15 C14 . . . . -47.6(3) ?
C13 Fe1 C15 C14 . . . . -124.39(18) ?
C16 Fe1 C15 C14 . . . . 118.7(2) ?
C17 Fe1 C15 C14 . . . . 80.83(19) ?
C11 Fe1 C15 C14 . . . . 164.0(3) ?
C12 Fe1 C15 C14 . . . . -164.95(18) ?
C18 Fe1 C15 C14 . . . . 37.54(18) ?
C14 C15 C16 C17 . . . . 0.0(3) ?
Fe1 C15 C16 C17 . . . . 59.63(19) ?
C14 C15 C16 Fe1 . . . . -59.7(2) ?
C9 Fe1 C16 C15 . . . . -45.2(3) ?
C10 Fe1 C16 C15 . . . . 161.5(3) ?
C13 Fe1 C16 C15 . . . . -80.76(19) ?
C14 Fe1 C16 C15 . . . . 38.04(17) ?
C17 Fe1 C16 C15 . . . . 118.9(2) ?
C11 Fe1 C16 C15 . . . . -164.53(16) ?
C12 Fe1 C16 C15 . . . . -123.09(17) ?
C18 Fe1 C16 C15 . . . . 81.77(18) ?
C9 Fe1 C16 C17 . . . . -164.1(2) ?
C10 Fe1 C16 C17 . . . . 42.6(4) ?
C13 Fe1 C16 C17 . . . . 160.32(16) ?
C15 Fe1 C16 C17 . . . . -118.9(2) ?
C14 Fe1 C16 C17 . . . . -80.88(19) ?
C11 Fe1 C16 C17 . . . . 76.6(2) ?
C12 Fe1 C16 C17 . . . . 118.00(18) ?
C18 Fe1 C16 C17 . . . . -37.15(18) ?
C15 C16 C17 C18 . . . . 0.3(3) ?
Fe1 C16 C17 C18 . . . . 59.8(2) ?
C15 C16 C17 Fe1 . . . . -59.5(2) ?
C9 Fe1 C17 C18 . . . . 38.9(4) ?
C10 Fe1 C17 C18 . . . . 75.2(2) ?
C13 Fe1 C17 C18 . . . . -164.7(2) ?
C15 Fe1 C17 C18 . . . . -81.65(18) ?
C16 Fe1 C17 C18 . . . . -119.5(2) ?
C14 Fe1 C17 C18 . . . . -37.57(17) ?
C11 Fe1 C17 C18 . . . . 116.99(18) ?
C12 Fe1 C17 C18 . . . . 159.84(17) ?
C9 Fe1 C17 C16 . . . . 158.5(3) ?
C10 Fe1 C17 C16 . . . . -165.28(16) ?
C13 Fe1 C17 C16 . . . . -45.1(3) ?
C15 Fe1 C17 C16 . . . . 37.89(17) ?
C14 Fe1 C17 C16 . . . . 81.96(18) ?
C11 Fe1 C17 C16 . . . . -123.48(18) ?
C12 Fe1 C17 C16 . . . . -80.6(2) ?
C18 Fe1 C17 C16 . . . . 119.5(3) ?
C16 C17 C18 C14 . . . . -0.4(3) ?
Fe1 C17 C18 C14 . . . . 58.8(2) ?
C16 C17 C18 Fe1 . . . . -59.2(2) ?
C15 C14 C18 C17 . . . . 0.4(3) ?
Fe1 C14 C18 C17 . . . . -59.0(2) ?
C15 C14 C18 Fe1 . . . . 59.4(2) ?
C9 Fe1 C18 C17 . . . . -166.23(16) ?
C10 Fe1 C18 C17 . . . . -123.81(17) ?
C13 Fe1 C18 C17 . . . . 159.1(3) ?
C15 Fe1 C18 C17 . . . . 81.67(18) ?
C16 Fe1 C18 C17 . . . . 37.69(17) ?
C14 Fe1 C18 C17 . . . . 119.5(2) ?
C11 Fe1 C18 C17 . . . . -81.6(2) ?
C12 Fe1 C18 C17 . . . . -46.9(3) ?
C9 Fe1 C18 C14 . . . . 74.3(2) ?
C10 Fe1 C18 C14 . . . . 116.72(18) ?
C13 Fe1 C18 C14 . . . . 39.6(4) ?
C15 Fe1 C18 C14 . . . . -37.81(17) ?
C16 Fe1 C18 C14 . . . . -81.79(18) ?
C17 Fe1 C18 C14 . . . . -119.5(2) ?
C11 Fe1 C18 C14 . . . . 158.89(17) ?
C12 Fe1 C18 C14 . . . . -166.4(2) ?
