#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/66/2206632.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_2206632
loop_
_publ_author_name
'Ying-Jie Li'
'Hong-Xing Wang'
'Jian-Feng Hou'
_publ_section_title
;
 N-Methyl-N-(ferrocenylmethyl)aniline
;
_journal_coeditor_code           BT6706
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1785
_journal_page_last               m1786
_journal_paper_doi               10.1107/S1600536805025262
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C5 H5) (C13 H14 N)]'
_chemical_formula_moiety         'C18 H19 Fe N'
_chemical_formula_sum            'C18 H19 Fe N'
_chemical_formula_weight         305.19
_chemical_melting_point          327
_chemical_name_systematic
;
N-methyl-N-(ferrocenylmethyl)aniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.762(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.626(2)
_cell_length_b                   11.675(2)
_cell_length_c                   14.062(3)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.19
_cell_volume                     1528.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0389
_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)+(0.043P)²+0.4801P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                2166
_reflns_number_total             3089
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6706.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1528.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206632
_cod_database_fobs_code          2206632
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'
loop_
_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_type_symbol
Fe1 0.61561(4) 0.65384(3) 0.15894(3) 0.04477(15) Uani d . 1 Fe
N1 0.9675(3) 0.4031(3) 0.1781(2) 0.0764(8) Uani d . 1 N
C1 0.5626(4) 0.6000(4) 0.2815(2) 0.0786(10) Uani d . 1 C
H1 0.6131 0.5463 0.3260 0.094 Uiso calc R 1 H
C2 0.4504(3) 0.5777(3) 0.1997(2) 0.0674(9) Uani d . 1 C
H2 0.4132 0.5056 0.1798 0.081 Uiso calc R 1 H
C3 0.4029(4) 0.6785(3) 0.1529(3) 0.0783(10) Uani d . 1 C
H3 0.3279 0.6866 0.0966 0.094 Uiso calc R 1 H
C4 0.4853(6) 0.7652(3) 0.2035(4) 0.1005(14) Uani d U 1 C
H4 0.4759 0.8424 0.1868 0.121 Uiso calc R 1 H
C5 0.5859(5) 0.7191(5) 0.2845(3) 0.1002(15) Uani d U 1 C
H5 0.6546 0.7593 0.3310 0.120 Uiso calc R 1 H
C6 0.6812(3) 0.5473(3) 0.06382(19) 0.0573(7) Uani d . 1 C
H6 0.6419 0.4765 0.0413 0.069 Uiso calc R 1 H
C7 0.6376(4) 0.6534(3) 0.0188(2) 0.0681(9) Uani d . 1 C
H7 0.5646 0.6649 -0.0381 0.082 Uiso calc R 1 H
C8 0.7235(4) 0.7389(3) 0.0747(3) 0.0774(10) Uani d . 1 C
H8 0.7168 0.8171 0.0617 0.093 Uiso calc R 1 H
C9 0.8222(3) 0.6853(3) 0.1545(2) 0.0687(9) Uani d . 1 C
H9 0.8928 0.7222 0.2022 0.082 Uiso calc R 1 H
C10 0.7948(3) 0.5656(3) 0.14897(19) 0.0544(7) Uani d . 1 C
C11 0.8731(4) 0.4746(3) 0.2194(2) 0.0785(10) Uani d . 1 C
H11A 0.9298 0.5117 0.2783 0.094 Uiso calc R 1 H
H11B 0.8030 0.4261 0.2385 0.094 Uiso calc R 1 H
C12 1.0883(4) 0.4648(4) 0.1588(3) 0.1031(14) Uani d U 1 C
H12A 1.1659 0.4124 0.1608 0.155 Uiso calc R 1 H
H12B 1.1192 0.5230 0.2078 0.155 Uiso calc R 1 H
H12C 1.0596 0.4997 0.0949 0.155 Uiso calc R 1 H
C13 0.9138(3) 0.3071(3) 0.1226(2) 0.0599(8) Uani d . 1 C
C14 0.9802(3) 0.2644(3) 0.0520(2) 0.0701(9) Uani d . 1 C
H14 1.0556 0.3049 0.0378 0.084 Uiso calc R 1 H
C15 0.9354(4) 0.1637(4) 0.0037(3) 0.0872(11) Uani d . 1 C
H15 0.9831 0.1363 -0.0415 0.105 Uiso calc R 1 H
C16 0.8228(5) 0.1023(4) 0.0200(3) 0.0920(12) Uani d . 1 C
H16 0.7935 0.0342 -0.0135 0.110 Uiso calc R 1 H
C17 0.7542(4) 0.1439(4) 0.0870(3) 0.0914(12) Uani d . 1 C
H17 0.6767 0.1037 0.0985 0.110 Uiso calc R 1 H
C18 0.7975(4) 0.2441(3) 0.1378(3) 0.0779(10) Uani d . 1 C
H18 0.7487 0.2703 0.1828 0.093 Uiso calc R 1 H
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C5 Fe1 C4 40.76(17) ?
C5 Fe1 C1 40.92(17) ?
C4 Fe1 C1 67.83(17) ?
C5 Fe1 C8 122.52(18) ?
C4 Fe1 C8 108.58(16) ?
C1 Fe1 C8 158.72(17) ?
C5 Fe1 C2 67.69(14) ?
C4 Fe1 C2 66.39(16) ?
C1 Fe1 C2 40.10(14) ?
C8 Fe1 C2 159.55(15) ?
C5 Fe1 C7 157.7(2) ?
C4 Fe1 C7 121.98(18) ?
C1 Fe1 C7 159.62(17) ?
C8 Fe1 C7 40.42(13) ?
C2 Fe1 C7 123.73(14) ?
C5 Fe1 C9 108.48(14) ?
C4 Fe1 C9 125.65(17) ?
C1 Fe1 C9 122.89(15) ?
C8 Fe1 C9 40.85(13) ?
C2 Fe1 C9 158.27(15) ?
C7 Fe1 C9 68.15(14) ?
C5 Fe1 C6 160.8(2) ?
C4 Fe1 C6 156.70(19) ?
C1 Fe1 C6 123.88(15) ?
C8 Fe1 C6 67.95(14) ?
C2 Fe1 C6 108.31(13) ?
C7 Fe1 C6 40.35(12) ?
C9 Fe1 C6 67.83(12) ?
C5 Fe1 C10 124.25(18) ?
C4 Fe1 C10 161.78(19) ?
C1 Fe1 C10 107.61(14) ?
C8 Fe1 C10 68.87(14) ?
C2 Fe1 C10 122.31(14) ?
C7 Fe1 C10 68.57(12) ?
C9 Fe1 C10 40.74(12) ?
C6 Fe1 C10 40.58(11) ?
C5 Fe1 C3 67.58(16) ?
C4 Fe1 C3 39.37(16) ?
C1 Fe1 C3 67.16(14) ?
C8 Fe1 C3 124.30(16) ?
C2 Fe1 C3 39.23(13) ?
C7 Fe1 C3 108.04(14) ?
C9 Fe1 C3 161.11(15) ?
C6 Fe1 C3 122.10(14) ?
C10 Fe1 C3 156.92(14) ?
C13 N1 C12 119.7(3) yes
C13 N1 C11 120.4(3) yes
C12 N1 C11 113.6(3) yes
C2 C1 C5 107.1(4) yes
C2 C1 Fe1 70.33(18) ?
C5 C1 Fe1 69.20(19) ?
C2 C1 H1 126.4 ?
C5 C1 H1 126.4 ?
Fe1 C1 H1 125.6 ?
C3 C2 C1 109.4(3) yes
C3 C2 Fe1 71.17(19) ?
C1 C2 Fe1 69.58(18) ?
C3 C2 H2 125.3 ?
C1 C2 H2 125.3 ?
Fe1 C2 H2 125.5 ?
C4 C3 C2 107.9(4) yes
C4 C3 Fe1 69.0(2) ?
C2 C3 Fe1 69.60(18) ?
C4 C3 H3 126.0 ?
C2 C3 H3 126.0 ?
Fe1 C3 H3 126.9 ?
C3 C4 C5 109.1(4) yes
C3 C4 Fe1 71.6(2) ?
C5 C4 Fe1 69.4(2) ?
C3 C4 H4 125.4 ?
C5 C4 H4 125.4 ?
Fe1 C4 H4 125.1 ?
C4 C5 C1 106.5(3) yes
C4 C5 Fe1 69.83(19) ?
C1 C5 Fe1 69.89(18) ?
C4 C5 H5 126.8 ?
C1 C5 H5 126.8 ?
Fe1 C5 H5 125.1 ?
C7 C6 C10 109.0(3) yes
C7 C6 Fe1 69.59(16) ?
C10 C6 Fe1 69.83(15) ?
C7 C6 H6 125.5 ?
C10 C6 H6 125.5 ?
Fe1 C6 H6 126.7 ?
C8 C7 C6 108.0(3) yes
C8 C7 Fe1 69.35(17) ?
C6 C7 Fe1 70.06(16) ?
C8 C7 H7 126.0 ?
C6 C7 H7 126.0 ?
Fe1 C7 H7 126.2 ?
C7 C8 C9 108.1(3) yes
C7 C8 Fe1 70.23(17) ?
C9 C8 Fe1 70.16(18) ?
C7 C8 H8 126.0 ?
C9 C8 H8 126.0 ?
Fe1 C8 H8 125.2 ?
C8 C9 C10 108.2(3) yes
C8 C9 Fe1 68.99(18) ?
C10 C9 Fe1 69.83(16) ?
C8 C9 H9 125.9 ?
C10 C9 H9 125.9 ?
Fe1 C9 H9 126.9 ?
C6 C10 C9 106.7(3) yes
C6 C10 C11 126.5(3) yes
C9 C10 C11 126.8(3) yes
C6 C10 Fe1 69.59(16) ?
C9 C10 Fe1 69.43(17) ?
C11 C10 Fe1 126.6(2) ?
N1 C11 C10 113.4(3) yes
N1 C11 H11A 108.9 ?
C10 C11 H11A 108.9 ?
N1 C11 H11B 108.9 ?
C10 C11 H11B 108.9 ?
H11A C11 H11B 107.7 ?
N1 C12 H12A 109.5 ?
N1 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
N1 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
N1 C13 C18 122.3(3) yes
N1 C13 C14 121.0(3) yes
C18 C13 C14 116.6(3) yes
C15 C14 C13 120.9(3) yes
C15 C14 H14 119.5 ?
C13 C14 H14 119.5 ?
C16 C15 C14 121.9(4) yes
C16 C15 H15 119.0 ?
C14 C15 H15 119.0 ?
C15 C16 C17 118.1(4) yes
C15 C16 H16 121.0 ?
C17 C16 H16 121.0 ?
C16 C17 C18 121.5(4) yes
C16 C17 H17 119.2 ?
C18 C17 H17 119.2 ?
C17 C18 C13 120.9(3) yes
C17 C18 H18 119.5 ?
C13 C18 H18 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C5 2.009(3) ?
Fe1 C4 2.015(3) ?
Fe1 C1 2.018(3) ?
Fe1 C8 2.023(3) ?
Fe1 C2 2.028(3) ?
Fe1 C7 2.035(3) ?
Fe1 C9 2.039(3) ?
Fe1 C6 2.041(3) ?
Fe1 C10 2.044(3) ?
Fe1 C3 2.048(3) ?
N1 C13 1.388(4) yes
N1 C12 1.451(4) yes
N1 C11 1.459(4) yes
C1 C2 1.387(5) ?
C1 C5 1.408(6) ?
C1 H1 0.9300 ?
C2 C3 1.368(5) ?
C2 H2 0.9300 ?
C3 C4 1.369(5) ?
C3 H3 0.9300 ?
C4 C5 1.401(6) ?
C4 H4 0.9300 ?
C5 H5 0.9300 ?
C6 C7 1.406(4) ?
C6 C10 1.417(4) ?
C6 H6 0.9300 ?
C7 C8 1.402(5) ?
C7 H7 0.9300 ?
C8 C9 1.418(5) ?
C8 H8 0.9300 ?
C9 C10 1.421(4) ?
C9 H9 0.9300 ?
C10 C11 1.516(4) yes
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 H12A 0.9600 ?
C12 H12B 0.9600 ?
C12 H12C 0.9600 ?
C13 C18 1.401(4) yes
C13 C14 1.401(4) yes
C14 C15 1.371(5) yes
C14 H14 0.9300 ?
C15 C16 1.367(5) yes
C15 H15 0.9300 ?
C16 C17 1.370(5) yes
C16 H16 0.9300 ?
C17 C18 1.378(5) yes
C17 H17 0.9300 ?
C18 H18 0.9300 ?
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_publ_flag
C5 Fe1 C1 C2 118.0(3) ?
C4 Fe1 C1 C2 79.2(3) ?
C8 Fe1 C1 C2 163.6(4) ?
C7 Fe1 C1 C2 -43.9(5) ?
C9 Fe1 C1 C2 -161.7(2) ?
C6 Fe1 C1 C2 -77.9(2) ?
C10 Fe1 C1 C2 -119.6(2) ?
C3 Fe1 C1 C2 36.4(2) ?
C4 Fe1 C1 C5 -38.9(3) ?
C8 Fe1 C1 C5 45.5(5) ?
C2 Fe1 C1 C5 -118.0(3) ?
C7 Fe1 C1 C5 -161.9(4) ?
C9 Fe1 C1 C5 80.2(3) ?
C6 Fe1 C1 C5 164.1(3) ?
C10 Fe1 C1 C5 122.4(3) ?
C3 Fe1 C1 C5 -81.6(3) ?
C5 C1 C2 C3 -0.6(4) ?
Fe1 C1 C2 C3 -60.2(2) ?
C5 C1 C2 Fe1 59.7(2) ?
C5 Fe1 C2 C3 81.4(3) ?
C4 Fe1 C2 C3 37.0(2) ?
C1 Fe1 C2 C3 120.1(3) ?
C8 Fe1 C2 C3 -42.8(5) ?
C7 Fe1 C2 C3 -76.8(3) ?
C9 Fe1 C2 C3 165.4(3) ?
C6 Fe1 C2 C3 -118.7(2) ?
C10 Fe1 C2 C3 -161.2(2) ?
C5 Fe1 C2 C1 -38.7(3) ?
C4 Fe1 C2 C1 -83.1(3) ?
C8 Fe1 C2 C1 -162.9(4) ?
C7 Fe1 C2 C1 163.1(2) ?
C9 Fe1 C2 C1 45.3(4) ?
C6 Fe1 C2 C1 121.2(2) ?
C10 Fe1 C2 C1 78.7(3) ?
C3 Fe1 C2 C1 -120.1(3) ?
C1 C2 C3 C4 0.7(4) ?
Fe1 C2 C3 C4 -58.5(2) ?
C1 C2 C3 Fe1 59.3(2) ?
C5 Fe1 C3 C4 37.9(3) ?
C1 Fe1 C3 C4 82.4(3) ?
C8 Fe1 C3 C4 -77.1(3) ?
C2 Fe1 C3 C4 119.6(3) ?
C7 Fe1 C3 C4 -118.8(3) ?
C9 Fe1 C3 C4 -43.7(5) ?
C6 Fe1 C3 C4 -160.9(3) ?
C10 Fe1 C3 C4 163.7(3) ?
C5 Fe1 C3 C2 -81.7(3) ?
C4 Fe1 C3 C2 -119.6(3) ?
C1 Fe1 C3 C2 -37.2(2) ?
C8 Fe1 C3 C2 163.3(2) ?
C7 Fe1 C3 C2 121.6(2) ?
C9 Fe1 C3 C2 -163.3(4) ?
C6 Fe1 C3 C2 79.5(2) ?
C10 Fe1 C3 C2 44.1(4) ?
C2 C3 C4 C5 -0.6(4) ?
Fe1 C3 C4 C5 -59.5(3) ?
C2 C3 C4 Fe1 58.9(2) ?
C5 Fe1 C4 C3 -119.6(4) ?
C1 Fe1 C4 C3 -80.5(3) ?
C8 Fe1 C4 C3 121.8(3) ?
C2 Fe1 C4 C3 -36.9(2) ?
C7 Fe1 C4 C3 79.3(3) ?
C9 Fe1 C4 C3 164.0(2) ?
C6 Fe1 C4 C3 44.6(5) ?
C10 Fe1 C4 C3 -159.4(4) ?
C1 Fe1 C4 C5 39.0(2) ?
C8 Fe1 C4 C5 -118.6(3) ?
C2 Fe1 C4 C5 82.7(3) ?
C7 Fe1 C4 C5 -161.1(2) ?
C9 Fe1 C4 C5 -76.4(3) ?
C6 Fe1 C4 C5 164.1(3) ?
C10 Fe1 C4 C5 -39.8(6) ?
C3 Fe1 C4 C5 119.6(4) ?
C3 C4 C5 C1 0.3(4) ?
Fe1 C4 C5 C1 -60.6(2) ?
C3 C4 C5 Fe1 60.9(3) ?
C2 C1 C5 C4 0.2(4) ?
Fe1 C1 C5 C4 60.6(2) ?
C2 C1 C5 Fe1 -60.4(2) ?
C1 Fe1 C5 C4 -117.1(3) ?
C8 Fe1 C5 C4 80.7(3) ?
C2 Fe1 C5 C4 -79.2(3) ?
C7 Fe1 C5 C4 46.3(5) ?
C9 Fe1 C5 C4 123.6(3) ?
C6 Fe1 C5 C4 -160.9(4) ?
C10 Fe1 C5 C4 166.0(2) ?
C3 Fe1 C5 C4 -36.6(2) ?
C4 Fe1 C5 C1 117.1(3) ?
C8 Fe1 C5 C1 -162.1(2) ?
C2 Fe1 C5 C1 37.9(2) ?
C7 Fe1 C5 C1 163.4(3) ?
C9 Fe1 C5 C1 -119.2(2) ?
C6 Fe1 C5 C1 -43.7(5) ?
C10 Fe1 C5 C1 -76.9(3) ?
C3 Fe1 C5 C1 80.5(2) ?
C5 Fe1 C6 C7 -164.5(4) ?
C4 Fe1 C6 C7 48.3(4) ?
C1 Fe1 C6 C7 162.5(2) ?
C8 Fe1 C6 C7 -37.6(2) ?
C2 Fe1 C6 C7 120.9(2) ?
C9 Fe1 C6 C7 -81.9(2) ?
C10 Fe1 C6 C7 -120.4(3) ?
C3 Fe1 C6 C7 80.0(2) ?
C5 Fe1 C6 C10 -44.0(5) ?
C4 Fe1 C6 C10 168.7(3) ?
C1 Fe1 C6 C10 -77.1(2) ?
C8 Fe1 C6 C10 82.8(2) ?
C2 Fe1 C6 C10 -118.6(2) ?
C7 Fe1 C6 C10 120.4(3) ?
C9 Fe1 C6 C10 38.56(19) ?
C3 Fe1 C6 C10 -159.55(19) ?
C10 C6 C7 C8 0.3(3) ?
Fe1 C6 C7 C8 59.2(2) ?
C10 C6 C7 Fe1 -58.86(19) ?
C5 Fe1 C7 C8 47.3(5) ?
C4 Fe1 C7 C8 81.2(3) ?
C1 Fe1 C7 C8 -165.1(4) ?
C2 Fe1 C7 C8 162.5(2) ?
C9 Fe1 C7 C8 -38.2(2) ?
C6 Fe1 C7 C8 -119.2(3) ?
C10 Fe1 C7 C8 -82.2(2) ?
C3 Fe1 C7 C8 122.1(2) ?
C5 Fe1 C7 C6 166.6(4) ?
C4 Fe1 C7 C6 -159.6(2) ?
C1 Fe1 C7 C6 -45.9(5) ?
C8 Fe1 C7 C6 119.2(3) ?
C2 Fe1 C7 C6 -78.3(2) ?
C9 Fe1 C7 C6 81.0(2) ?
C10 Fe1 C7 C6 37.05(18) ?
C3 Fe1 C7 C6 -118.7(2) ?
C6 C7 C8 C9 0.6(4) ?
Fe1 C7 C8 C9 60.2(2) ?
C6 C7 C8 Fe1 -59.6(2) ?
C5 Fe1 C8 C7 -160.7(3) ?
C4 Fe1 C8 C7 -117.8(3) ?
C1 Fe1 C8 C7 165.7(4) ?
C2 Fe1 C8 C7 -45.8(5) ?
C9 Fe1 C8 C7 118.7(3) ?
C6 Fe1 C8 C7 37.57(19) ?
C10 Fe1 C8 C7 81.4(2) ?
C3 Fe1 C8 C7 -77.1(3) ?
C5 Fe1 C8 C9 80.6(3) ?
C4 Fe1 C8 C9 123.5(3) ?
C1 Fe1 C8 C9 47.0(5) ?
C2 Fe1 C8 C9 -164.5(3) ?
C7 Fe1 C8 C9 -118.7(3) ?
C6 Fe1 C8 C9 -81.1(2) ?
C10 Fe1 C8 C9 -37.35(19) ?
C3 Fe1 C8 C9 164.2(2) ?
C7 C8 C9 C10 -1.3(4) ?
Fe1 C8 C9 C10 59.0(2) ?
C7 C8 C9 Fe1 -60.3(2) ?
C5 Fe1 C9 C8 -118.7(3) ?
C4 Fe1 C9 C8 -76.7(3) ?
C1 Fe1 C9 C8 -161.6(2) ?
C2 Fe1 C9 C8 165.4(3) ?
C7 Fe1 C9 C8 37.8(2) ?
C6 Fe1 C9 C8 81.5(2) ?
C10 Fe1 C9 C8 119.9(3) ?
C3 Fe1 C9 C8 -44.1(5) ?
C5 Fe1 C9 C10 121.4(2) ?
C4 Fe1 C9 C10 163.4(2) ?
C1 Fe1 C9 C10 78.5(2) ?
C8 Fe1 C9 C10 -119.9(3) ?
C2 Fe1 C9 C10 45.5(4) ?
C7 Fe1 C9 C10 -82.09(19) ?
C6 Fe1 C9 C10 -38.41(17) ?
C3 Fe1 C9 C10 -164.0(4) ?
C7 C6 C10 C9 -1.1(3) ?
Fe1 C6 C10 C9 -59.82(19) ?
C7 C6 C10 C11 179.8(3) ?
Fe1 C6 C10 C11 121.1(3) ?
C7 C6 C10 Fe1 58.7(2) ?
C8 C9 C10 C6 1.5(3) ?
Fe1 C9 C10 C6 59.92(18) ?
C8 C9 C10 C11 -179.5(3) ?
Fe1 C9 C10 C11 -121.0(3) ?
C8 C9 C10 Fe1 -58.5(2) ?
C5 Fe1 C10 C6 163.9(2) ?
C4 Fe1 C10 C6 -165.7(5) ?
C1 Fe1 C10 C6 121.9(2) ?
C8 Fe1 C10 C6 -80.4(2) ?
C2 Fe1 C10 C6 80.4(2) ?
C7 Fe1 C10 C6 -36.84(18) ?
C9 Fe1 C10 C6 -117.8(3) ?
C3 Fe1 C10 C6 49.0(4) ?
C5 Fe1 C10 C9 -78.3(3) ?
C4 Fe1 C10 C9 -47.9(5) ?
C1 Fe1 C10 C9 -120.3(2) ?
C8 Fe1 C10 C9 37.4(2) ?
C2 Fe1 C10 C9 -161.8(2) ?
C7 Fe1 C10 C9 81.0(2) ?
C6 Fe1 C10 C9 117.8(3) ?
C3 Fe1 C10 C9 166.8(3) ?
C5 Fe1 C10 C11 42.9(4) ?
C4 Fe1 C10 C11 73.3(6) ?
C1 Fe1 C10 C11 0.9(3) ?
C8 Fe1 C10 C11 158.6(3) ?
C2 Fe1 C10 C11 -40.6(3) ?
C7 Fe1 C10 C11 -157.8(3) ?
C9 Fe1 C10 C11 121.2(3) ?
C6 Fe1 C10 C11 -121.0(4) ?
C3 Fe1 C10 C11 -72.0(4) ?
C13 N1 C11 C10 -86.0(4) yes
C12 N1 C11 C10 66.1(4) yes
C6 C10 C11 N1 71.4(4) yes
C9 C10 C11 N1 -107.5(3) yes
Fe1 C10 C11 N1 162.0(2) ?
C12 N1 C13 C18 -180.0(3) yes
C11 N1 C13 C18 -29.5(5) yes
C12 N1 C13 C14 4.0(5) yes
C11 N1 C13 C14 154.5(3) yes
N1 C13 C14 C15 173.9(3) yes
C18 C13 C14 C15 -2.3(5) ?
C13 C14 C15 C16 1.7(6) ?
C14 C15 C16 C17 -0.1(6) ?
C15 C16 C17 C18 -0.7(6) ?
C16 C17 C18 C13 -0.1(6) ?
N1 C13 C18 C17 -174.6(3) yes
C14 C13 C18 C17 1.5(5) ?
