#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213490.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_2213490
loop_
_publ_author_name
'Hong-Fei Wu'
'Hong-Xing Wang'
'Xiao-Li Yang'
'Li Wan'
'Nan Ma'
_publ_section_title
;
 1-[(N-Benzyl-N-methylamino)methyl]ferrocene
;
_journal_coeditor_code           OM2107
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1347
_journal_page_last               m1348
_journal_paper_doi               10.1107/S1600536807016054
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C14 H16 N)]'
_chemical_formula_moiety         'C19 H21 Fe N'
_chemical_formula_sum            'C19 H21 Fe N'
_chemical_formula_weight         319.22
_chemical_melting_point          312
_chemical_name_systematic
;
1-[(N-Benzyl-N-methylamino)methyl]ferrocene
;
_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                93.916(3)
_cell_angle_beta                 99.948(3)
_cell_angle_gamma                105.071(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9691(13)
_cell_length_b                   10.245(2)
_cell_length_c                   13.717(3)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.71
_cell_volume                     792.1(3)
_computing_cell_refinement       'SAINT (Bruker 2003)'
_computing_data_collection       'SMART (Bruker 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.038P)²+0.2288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2763
_reflns_number_total             3191
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        792.2(3)
_cod_database_code               2213490
_cod_database_fobs_code          2213490
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 0.65307(5) 0.16948(3) 0.84974(2) 0.03860(12) Uani d . 1 A .
N N1 0.6963(5) 0.2796(3) 0.54241(15) 0.0739(7) Uani d D 1 . .
C C1 0.6095(4) 0.1840(2) 0.69990(14) 0.0447(5) Uani d . 1 . .
C C2 0.3931(4) 0.1749(3) 0.73306(17) 0.0546(6) Uani d . 1 A .
H H2 0.3084 0.2393 0.7281 0.066 Uiso calc R 1 . .
C C3 0.3290(4) 0.0518(3) 0.77465(18) 0.0578(6) Uani d . 1 . .
H H3 0.1953 0.0213 0.8020 0.069 Uiso calc R 1 A .
C C4 0.5030(5) -0.0172(2) 0.76765(17) 0.0539(6) Uani d . 1 A .
H H4 0.5042 -0.1011 0.7895 0.065 Uiso calc R 1 . .
C C5 0.6749(4) 0.0638(2) 0.72155(15) 0.0462(5) Uani d . 1 A .
H H5 0.8088 0.0420 0.7076 0.055 Uiso calc R 1 . .
C C6 0.8907(5) 0.3452(3) 0.91917(18) 0.0665(8) Uani d . 1 . .
H H6 0.9565 0.4196 0.8881 0.080 Uiso calc R 1 A .
C C7 0.6859(5) 0.3248(3) 0.95717(17) 0.0596(7) Uani d . 1 A .
H H7 0.5901 0.3834 0.9556 0.071 Uiso calc R 1 . .
C C8 0.6467(5) 0.2025(3) 0.99804(17) 0.0610(7) Uani d . 1 . .
H H8 0.5209 0.1658 1.0287 0.073 Uiso calc R 1 A .
C C9 0.8275(6) 0.1441(3) 0.98546(19) 0.0699(8) Uani d . 1 A .
H H9 0.8435 0.0618 1.0059 0.084 Uiso calc R 1 . .
C C10 0.9826(5) 0.2326(4) 0.9359(2) 0.0764(9) Uani d . 1 A .
H H10 1.1189 0.2193 0.9179 0.092 Uiso calc R 1 . .
C C11 0.7431(5) 0.2991(3) 0.65184(16) 0.0597(6) Uani d . 1 A .
H H11A 0.7045 0.3814 0.6732 0.072 Uiso calc R 1 . .
H H11B 0.9111 0.3132 0.6761 0.072 Uiso calc R 1 . .
C C12 0.7732(5) 0.1688(3) 0.50229(19) 0.0708(8) Uani d D 1 A .
H H12A 0.7366 0.1604 0.4308 0.106 Uiso calc R 1 . .
H H12B 0.6933 0.0858 0.5247 0.106 Uiso calc R 1 . .
H H12C 0.9410 0.1865 0.5246 0.106 Uiso calc R 1 . .
C C13 0.4784(6) 0.2861(4) 0.4968(2) 0.0562(11) Uani d PD 0.673(5) A 1
H H13A 0.4352 0.3548 0.5359 0.067 Uiso calc PR 0.673(5) A 1
H H13B 0.3654 0.1995 0.4985 0.067 Uiso calc PR 0.673(5) A 1
C C14 0.4509(8) 0.3185(4) 0.38856(16) 0.0422(10) Uani d PGD 0.673(5) A 1
C C15 0.2280(6) 0.2743(4) 0.3271(3) 0.0514(12) Uani d PGD 0.673(5) A 1
H H15A 0.0993 0.2261 0.3518 0.062 Uiso calc PR 0.673(5) A 1
C C16 0.1976(5) 0.3022(5) 0.2287(2) 0.0564(13) Uani d PG 0.673(5) A 1
H H16A 0.0485 0.2726 0.1875 0.068 Uiso calc PR 0.673(5) A 1
C C17 0.3900(8) 0.3742(6) 0.1917(2) 0.0554(15) Uani d PG 0.673(5) A 1
H H17A 0.3696 0.3929 0.1259 0.066 Uiso calc PR 0.673(5) A 1
C C18 0.6128(6) 0.4184(5) 0.2532(3) 0.0586(15) Uani d PG 0.673(5) A 1
H H18A 0.7415 0.4666 0.2285 0.070 Uiso calc PR 0.673(5) A 1
C C19 0.6433(5) 0.3905(4) 0.3516(3) 0.0524(13) Uani d PGD 0.673(5) A 1
H H19A 0.7923 0.4201 0.3927 0.063 Uiso calc PR 0.673(5) A 1
C C13' 0.6874(17) 0.3892(7) 0.4939(5) 0.075(3) Uani d PD 0.327(5) A 2
H H13C 0.8490 0.4417 0.4956 0.090 Uiso calc PR 0.327(5) A 2
H H13D 0.6166 0.4453 0.5318 0.090 Uiso calc PR 0.327(5) A 2
C C14' 0.5573(14) 0.3673(7) 0.3875(3) 0.040(2) Uani d PGD 0.327(5) A 2
C C15' 0.3143(14) 0.3079(8) 0.3636(5) 0.055(3) Uani d PGD 0.327(5) A 2
H H15B 0.2338 0.2722 0.4124 0.066 Uiso calc PR 0.327(5) A 2
C C16' 0.1914(9) 0.3017(11) 0.2668(7) 0.062(3) Uani d PGU 0.327(5) A 2
H H16B 0.0288 0.2619 0.2509 0.075 Uiso calc PR 0.327(5) A 2
C C17' 0.3116(16) 0.3550(13) 0.1939(4) 0.054(3) Uani d PGU 0.327(5) A 2
H H17B 0.2294 0.3508 0.1292 0.065 Uiso calc PR 0.327(5) A 2
C C18' 0.5547(16) 0.4144(11) 0.2178(5) 0.050(3) Uani d PGU 0.327(5) A 2
H H18B 0.6351 0.4500 0.1690 0.061 Uiso calc PR 0.327(5) A 2
C C19' 0.6775(9) 0.4206(7) 0.3146(6) 0.046(2) Uani d PGD 0.327(5) A 2
H H19B 0.8402 0.4603 0.3305 0.055 Uiso calc PR 0.327(5) A 2
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
C10 Fe1 C6 40.82(13) ?
C10 Fe1 C9 40.74(13) ?
C6 Fe1 C9 68.01(12) ?
C10 Fe1 C7 67.61(12) ?
C6 Fe1 C7 39.71(11) ?
C9 Fe1 C7 67.18(11) ?
C10 Fe1 C2 154.82(14) ?
C6 Fe1 C2 120.07(12) ?
C9 Fe1 C2 162.86(12) ?
C7 Fe1 C2 108.46(11) ?
C10 Fe1 C5 107.63(10) ?
C6 Fe1 C5 125.38(11) ?
C9 Fe1 C5 121.47(11) ?
C7 Fe1 C5 161.91(11) ?
C2 Fe1 C5 67.93(9) ?
C10 Fe1 C3 163.15(14) ?
C6 Fe1 C3 155.04(13) ?
C9 Fe1 C3 126.50(12) ?
C7 Fe1 C3 121.72(11) ?
C2 Fe1 C3 40.31(11) ?
C5 Fe1 C3 67.85(10) ?
C10 Fe1 C1 119.54(12) ?
C6 Fe1 C1 106.80(10) ?
C9 Fe1 C1 155.45(12) ?
C7 Fe1 C1 125.07(10) ?
C2 Fe1 C1 40.77(9) ?
C5 Fe1 C1 40.63(9) ?
C3 Fe1 C1 68.39(10) ?
C10 Fe1 C8 67.62(12) ?
C6 Fe1 C8 67.07(11) ?
C9 Fe1 C8 39.85(11) ?
C7 Fe1 C8 39.71(11) ?
C2 Fe1 C8 126.32(11) ?
C5 Fe1 C8 156.52(11) ?
C3 Fe1 C8 109.63(11) ?
C1 Fe1 C8 162.19(10) ?
C10 Fe1 C4 125.80(12) ?
C6 Fe1 C4 162.72(12) ?
C9 Fe1 C4 109.02(11) ?
C7 Fe1 C4 156.45(11) ?
C2 Fe1 C4 67.91(11) ?
C5 Fe1 C4 40.39(10) ?
C3 Fe1 C4 40.37(10) ?
C1 Fe1 C4 68.42(9) ?
C8 Fe1 C4 122.36(11) ?
C13' N1 C13 63.0(4) ?
C13' N1 C12 122.4(4) ?
C13 N1 C12 115.3(3) yes
C13' N1 C11 117.9(3) ?
C13 N1 C11 115.4(2) yes
C12 N1 C11 113.2(2) yes
C5 C1 C2 106.7(2) ?
C5 C1 C11 126.7(2) ?
C2 C1 C11 126.5(2) ?
C5 C1 Fe1 69.52(12) ?
C2 C1 Fe1 69.42(12) ?
C11 C1 Fe1 125.74(15) ?
C3 C2 C1 108.6(2) ?
C3 C2 Fe1 69.98(13) ?
C1 C2 Fe1 69.81(12) ?
C3 C2 H2 125.7 ?
C1 C2 H2 125.7 ?
Fe1 C2 H2 126.1 ?
C2 C3 C4 108.2(2) ?
C2 C3 Fe1 69.70(14) ?
C4 C3 Fe1 69.92(14) ?
C2 C3 H3 125.9 ?
C4 C3 H3 125.9 ?
Fe1 C3 H3 126.0 ?
C5 C4 C3 107.8(2) ?
C5 C4 Fe1 69.60(12) ?
C3 C4 Fe1 69.72(13) ?
C5 C4 H4 126.1 ?
C3 C4 H4 126.1 ?
Fe1 C4 H4 126.1 ?
C4 C5 C1 108.8(2) ?
C4 C5 Fe1 70.02(12) ?
C1 C5 Fe1 69.85(12) ?
C4 C5 H5 125.6 ?
C1 C5 H5 125.6 ?
Fe1 C5 H5 126.1 ?
C7 C6 C10 107.9(3) ?
C7 C6 Fe1 70.43(15) ?
C10 C6 Fe1 69.46(15) ?
C7 C6 H6 126.0 ?
C10 C6 H6 126.0 ?
Fe1 C6 H6 125.7 ?
C6 C7 C8 108.9(3) ?
C6 C7 Fe1 69.87(14) ?
C8 C7 Fe1 70.47(14) ?
C6 C7 H7 125.6 ?
C8 C7 H7 125.6 ?
Fe1 C7 H7 125.7 ?
C7 C8 C9 108.5(3) ?
C7 C8 Fe1 69.82(13) ?
C9 C8 Fe1 69.70(14) ?
C7 C8 H8 125.8 ?
C9 C8 H8 125.8 ?
Fe1 C8 H8 126.3 ?
C8 C9 C10 107.7(3) ?
C8 C9 Fe1 70.45(14) ?
C10 C9 Fe1 69.27(15) ?
C8 C9 H9 126.1 ?
C10 C9 H9 126.1 ?
Fe1 C9 H9 125.7 ?
C9 C10 C6 107.0(3) ?
C9 C10 Fe1 69.99(15) ?
C6 C10 Fe1 69.72(15) ?
C9 C10 H10 126.5 ?
C6 C10 H10 126.5 ?
Fe1 C10 H10 125.4 ?
N1 C11 C1 115.4(2) yes
N1 C11 H11A 108.4 ?
C1 C11 H11A 108.4 ?
N1 C11 H11B 108.4 ?
C1 C11 H11B 108.4 ?
H11A C11 H11B 107.5 ?
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 C14 117.0(3) yes
N1 C13 H13A 108.0 ?
C14 C13 H13A 108.0 ?
N1 C13 H13B 108.0 ?
C14 C13 H13B 108.0 ?
H13A C13 H13B 107.3 ?
C15 C14 C19 120.0 ?
C15 C14 C13 118.7(3) ?
C19 C14 C13 121.3(3) ?
C16 C15 C14 120.0 ?
C16 C15 H15A 120.0 ?
C14 C15 H15A 120.0 ?
C15 C16 C17 120.0 ?
C15 C16 H16A 120.0 ?
C17 C16 H16A 120.0 ?
C16 C17 C18 120.0 ?
C16 C17 H17A 120.0 ?
C18 C17 H17A 120.0 ?
C19 C18 C17 120.0 ?
C19 C18 H18A 120.0 ?
C17 C18 H18A 120.0 ?
C18 C19 C14 120.0 ?
C18 C19 H19A 120.0 ?
C14 C19 H19A 120.0 ?
N1 C13' C14' 119.0(5) ?
N1 C13' H13C 107.6 ?
C14' C13' H13C 107.6 ?
N1 C13' H13D 107.6 ?
C14' C13' H13D 107.6 ?
H13C C13' H13D 107.0 ?
C15' C14' C19' 120.0 ?
C15' C14' C13' 120.4(6) ?
C19' C14' C13' 119.2(6) ?
C14' C15' C16' 120.0 ?
C14' C15' H15B 120.0 ?
C16' C15' H15B 120.0 ?
C17' C16' C15' 120.0 ?
C17' C16' H16B 120.0 ?
C15' C16' H16B 120.0 ?
C18' C17' C16' 120.0 ?
C18' C17' H17B 120.0 ?
C16' C17' H17B 120.0 ?
C19' C18' C17' 120.0 ?
C19' C18' H18B 120.0 ?
C17' C18' H18B 120.0 ?
C18' C19' C14' 120.0 ?
C18' C19' H19B 120.0 ?
C14' C19' H19B 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C10 2.029(3) ?
Fe1 C6 2.032(2) ?
Fe1 C9 2.038(2) ?
Fe1 C7 2.040(2) ?
Fe1 C2 2.042(2) ?
Fe1 C5 2.043(2) ?
Fe1 C3 2.046(2) ?
Fe1 C1 2.047(2) ?
Fe1 C8 2.048(2) ?
Fe1 C4 2.048(2) ?
N1 C13' 1.352(6) ?
N1 C13 1.363(4) yes
N1 C12 1.441(4) yes
N1 C11 1.468(3) yes
C1 C5 1.420(3) ?
C1 C2 1.425(3) ?
C1 C11 1.503(3) yes
C2 C3 1.409(4) ?
C2 H2 0.9300 ?
C3 C4 1.413(4) ?
C3 H3 0.9300 ?
C4 C5 1.412(3) ?
C4 H4 0.9300 ?
C5 H5 0.9300 ?
C6 C7 1.383(4) ?
C6 C10 1.416(4) ?
C6 H6 0.9300 ?
C7 C8 1.388(4) ?
C7 H7 0.9300 ?
C8 C9 1.392(4) ?
C8 H8 0.9300 ?
C9 C10 1.416(4) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 H12A 0.9600 ?
C12 H12B 0.9600 ?
C12 H12C 0.9600 ?
C13 C14 1.533(4) yes
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 C15 1.3900 ?
C14 C19 1.3900 ?
C15 C16 1.3900 ?
C15 H15A 0.9300 ?
C16 C17 1.3900 ?
C16 H16A 0.9300 ?
C17 C18 1.3900 ?
C17 H17A 0.9300 ?
C18 C19 1.3900 ?
C18 H18A 0.9300 ?
C19 H19A 0.9300 ?
C13' C14' 1.502(6) ?
C13' H13C 0.9700 ?
C13' H13D 0.9700 ?
C14' C15' 1.3900 ?
C14' C19' 1.3900 ?
C15' C16' 1.3900 ?
C15' H15B 0.9300 ?
C16' C17' 1.3900 ?
C16' H16B 0.9300 ?
C17' C18' 1.3900 ?
C17' H17B 0.9300 ?
C18' C19' 1.3900 ?
C18' H18B 0.9300 ?
C19' H19B 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
C10 Fe1 C1 C5 82.77(18) ?
C6 Fe1 C1 C5 125.25(16) ?
C9 Fe1 C1 C5 51.6(3) ?
C7 Fe1 C1 C5 164.90(15) ?
C2 Fe1 C1 C5 -117.9(2) ?
C3 Fe1 C1 C5 -80.72(15) ?
C8 Fe1 C1 C5 -167.8(3) ?
C4 Fe1 C1 C5 -37.16(14) ?
C10 Fe1 C1 C2 -159.32(17) ?
C6 Fe1 C1 C2 -116.84(17) ?
C9 Fe1 C1 C2 169.5(2) ?
C7 Fe1 C1 C2 -77.19(18) ?
C5 Fe1 C1 C2 117.9(2) ?
C3 Fe1 C1 C2 37.19(15) ?
C8 Fe1 C1 C2 -49.9(4) ?
C4 Fe1 C1 C2 80.75(16) ?
C10 Fe1 C1 C11 -38.4(3) ?
C6 Fe1 C1 C11 4.0(2) ?
C9 Fe1 C1 C11 -69.6(3) ?
C7 Fe1 C1 C11 43.7(3) ?
C2 Fe1 C1 C11 120.9(3) ?
C5 Fe1 C1 C11 -121.2(3) ?
C3 Fe1 C1 C11 158.1(2) ?
C8 Fe1 C1 C11 71.0(4) ?
C4 Fe1 C1 C11 -158.4(2) ?
C5 C1 C2 C3 0.4(2) ?
C11 C1 C2 C3 -179.3(2) ?
Fe1 C1 C2 C3 -59.44(16) ?
C5 C1 C2 Fe1 59.80(14) ?
C11 C1 C2 Fe1 -119.9(2) ?
C10 Fe1 C2 C3 165.9(2) ?
C6 Fe1 C2 C3 -159.53(15) ?
C9 Fe1 C2 C3 -45.4(4) ?
C7 Fe1 C2 C3 -117.60(16) ?
C5 Fe1 C2 C3 81.31(16) ?
C1 Fe1 C2 C3 119.7(2) ?
C8 Fe1 C2 C3 -77.18(18) ?
C4 Fe1 C2 C3 37.57(15) ?
C10 Fe1 C2 C1 46.2(3) ?
C6 Fe1 C2 C1 80.78(17) ?
C9 Fe1 C2 C1 -165.1(3) ?
C7 Fe1 C2 C1 122.71(15) ?
C5 Fe1 C2 C1 -38.38(13) ?
C3 Fe1 C2 C1 -119.7(2) ?
C8 Fe1 C2 C1 163.13(14) ?
C4 Fe1 C2 C1 -82.12(15) ?
C1 C2 C3 C4 -0.2(3) ?
Fe1 C2 C3 C4 -59.56(16) ?
C1 C2 C3 Fe1 59.34(15) ?
C10 Fe1 C3 C2 -159.1(3) ?
C6 Fe1 C3 C2 45.8(3) ?
C9 Fe1 C3 C2 164.88(15) ?
C7 Fe1 C3 C2 81.19(17) ?
C5 Fe1 C3 C2 -81.54(15) ?
C1 Fe1 C3 C2 -37.60(14) ?
C8 Fe1 C3 C2 123.48(16) ?
C4 Fe1 C3 C2 -119.3(2) ?
C10 Fe1 C3 C4 -39.8(4) ?
C6 Fe1 C3 C4 165.1(2) ?
C9 Fe1 C3 C4 -75.84(19) ?
C7 Fe1 C3 C4 -159.53(15) ?
C2 Fe1 C3 C4 119.3(2) ?
C5 Fe1 C3 C4 37.74(14) ?
C1 Fe1 C3 C4 81.67(15) ?
C8 Fe1 C3 C4 -117.25(16) ?
C2 C3 C4 C5 0.0(3) ?
Fe1 C3 C4 C5 -59.43(15) ?
C2 C3 C4 Fe1 59.43(16) ?
C10 Fe1 C4 C5 -74.25(19) ?
C6 Fe1 C4 C5 -39.6(4) ?
C9 Fe1 C4 C5 -116.56(16) ?
C7 Fe1 C4 C5 167.1(2) ?
C2 Fe1 C4 C5 81.46(15) ?
C3 Fe1 C4 C5 119.0(2) ?
C1 Fe1 C4 C5 37.38(13) ?
C8 Fe1 C4 C5 -158.58(15) ?
C10 Fe1 C4 C3 166.78(17) ?
C6 Fe1 C4 C3 -158.6(3) ?
C9 Fe1 C4 C3 124.47(17) ?
C7 Fe1 C4 C3 48.1(3) ?
C2 Fe1 C4 C3 -37.52(15) ?
C5 Fe1 C4 C3 -119.0(2) ?
C1 Fe1 C4 C3 -81.60(16) ?
C8 Fe1 C4 C3 82.45(18) ?
C3 C4 C5 C1 0.2(2) ?
Fe1 C4 C5 C1 -59.28(14) ?
C3 C4 C5 Fe1 59.50(15) ?
C2 C1 C5 C4 -0.4(2) ?
C11 C1 C5 C4 179.3(2) ?
Fe1 C1 C5 C4 59.38(15) ?
C2 C1 C5 Fe1 -59.74(14) ?
C11 C1 C5 Fe1 119.9(2) ?
C10 Fe1 C5 C4 125.01(18) ?
C6 Fe1 C5 C4 166.57(16) ?
C9 Fe1 C5 C4 82.53(18) ?
C7 Fe1 C5 C4 -163.3(3) ?
C2 Fe1 C5 C4 -81.38(16) ?
C3 Fe1 C5 C4 -37.72(15) ?
C1 Fe1 C5 C4 -119.9(2) ?
C8 Fe1 C5 C4 50.7(3) ?
C10 Fe1 C5 C1 -115.09(17) ?
C6 Fe1 C5 C1 -73.53(18) ?
C9 Fe1 C5 C1 -157.57(16) ?
C7 Fe1 C5 C1 -43.4(4) ?
C2 Fe1 C5 C1 38.51(14) ?
C3 Fe1 C5 C1 82.18(15) ?
C8 Fe1 C5 C1 170.6(2) ?
C4 Fe1 C5 C1 119.9(2) ?
C10 Fe1 C6 C7 -118.8(2) ?
C9 Fe1 C6 C7 -80.31(18) ?
C2 Fe1 C6 C7 82.84(18) ?
C5 Fe1 C6 C7 165.88(15) ?
C3 Fe1 C6 C7 50.4(3) ?
C1 Fe1 C6 C7 125.16(16) ?
C8 Fe1 C6 C7 -37.04(16) ?
C4 Fe1 C6 C7 -163.7(3) ?
C9 Fe1 C6 C10 38.52(18) ?
C7 Fe1 C6 C10 118.8(2) ?
C2 Fe1 C6 C10 -158.33(17) ?
C5 Fe1 C6 C10 -75.3(2) ?
C3 Fe1 C6 C10 169.2(2) ?
C1 Fe1 C6 C10 -116.01(17) ?
C8 Fe1 C6 C10 81.79(19) ?
C4 Fe1 C6 C10 -44.9(4) ?
C10 C6 C7 C8 0.3(3) ?
Fe1 C6 C7 C8 59.89(17) ?
C10 C6 C7 Fe1 -59.57(17) ?
C10 Fe1 C7 C6 38.27(18) ?
C9 Fe1 C7 C6 82.6(2) ?
C2 Fe1 C7 C6 -115.15(18) ?
C5 Fe1 C7 C6 -39.9(4) ?
C3 Fe1 C7 C6 -157.53(17) ?
C1 Fe1 C7 C6 -73.0(2) ?
C8 Fe1 C7 C6 119.7(2) ?
C4 Fe1 C7 C6 167.9(2) ?
C10 Fe1 C7 C8 -81.4(2) ?
C6 Fe1 C7 C8 -119.7(2) ?
C9 Fe1 C7 C8 -37.15(18) ?
C2 Fe1 C7 C8 125.13(17) ?
C5 Fe1 C7 C8 -159.6(3) ?
C3 Fe1 C7 C8 82.76(19) ?
C1 Fe1 C7 C8 167.30(15) ?
C4 Fe1 C7 C8 48.2(3) ?
C6 C7 C8 C9 -0.3(3) ?
Fe1 C7 C8 C9 59.19(17) ?
C6 C7 C8 Fe1 -59.52(17) ?
C10 Fe1 C8 C7 81.4(2) ?
C6 Fe1 C8 C7 37.04(18) ?
C9 Fe1 C8 C7 119.7(3) ?
C2 Fe1 C8 C7 -74.3(2) ?
C5 Fe1 C8 C7 164.2(2) ?
C3 Fe1 C8 C7 -116.37(18) ?
C1 Fe1 C8 C7 -36.0(4) ?
C4 Fe1 C8 C7 -159.34(16) ?
C10 Fe1 C8 C9 -38.25(19) ?
C6 Fe1 C8 C9 -82.7(2) ?
C7 Fe1 C8 C9 -119.7(3) ?
C2 Fe1 C8 C9 165.98(17) ?
C5 Fe1 C8 C9 44.5(3) ?
C3 Fe1 C8 C9 123.93(19) ?
C1 Fe1 C8 C9 -155.7(3) ?
C4 Fe1 C8 C9 81.0(2) ?
C7 C8 C9 C10 0.2(3) ?
Fe1 C8 C9 C10 59.46(17) ?
C7 C8 C9 Fe1 -59.26(17) ?
C10 Fe1 C9 C8 118.7(3) ?
C6 Fe1 C9 C8 80.11(19) ?
C7 Fe1 C9 C8 37.02(17) ?
C2 Fe1 C9 C8 -41.5(4) ?
C5 Fe1 C9 C8 -160.88(16) ?
C3 Fe1 C9 C8 -76.4(2) ?
C1 Fe1 C9 C8 162.4(2) ?
C4 Fe1 C9 C8 -118.07(17) ?
C6 Fe1 C9 C10 -38.59(17) ?
C7 Fe1 C9 C10 -81.69(19) ?
C2 Fe1 C9 C10 -160.2(3) ?
C5 Fe1 C9 C10 80.4(2) ?
C3 Fe1 C9 C10 164.85(17) ?
C1 Fe1 C9 C10 43.7(3) ?
C8 Fe1 C9 C10 -118.7(2) ?
C4 Fe1 C9 C10 123.23(18) ?
C8 C9 C10 C6 0.0(3) ?
Fe1 C9 C10 C6 60.20(17) ?
C8 C9 C10 Fe1 -60.21(17) ?
C7 C6 C10 C9 -0.2(3) ?
Fe1 C6 C10 C9 -60.37(17) ?
C7 C6 C10 Fe1 60.18(18) ?
C6 Fe1 C10 C9 117.8(2) ?
C7 Fe1 C10 C9 80.53(18) ?
C2 Fe1 C10 C9 166.4(2) ?
C5 Fe1 C10 C9 -118.06(17) ?
C3 Fe1 C10 C9 -46.5(4) ?
C1 Fe1 C10 C9 -160.74(16) ?
C8 Fe1 C10 C9 37.43(17) ?
C4 Fe1 C10 C9 -77.2(2) ?
C9 Fe1 C10 C6 -117.8(2) ?
C7 Fe1 C10 C6 -37.25(16) ?
C2 Fe1 C10 C6 48.7(3) ?
C5 Fe1 C10 C6 124.16(16) ?
C3 Fe1 C10 C6 -164.2(3) ?
C1 Fe1 C10 C6 81.49(18) ?
C8 Fe1 C10 C6 -80.34(17) ?
C4 Fe1 C10 C6 165.03(15) ?
C13' N1 C11 C1 142.5(5) ?
C13 N1 C11 C1 71.0(4) yes
C12 N1 C11 C1 -65.0(3) yes
C5 C1 C11 N1 84.3(3) ?
C2 C1 C11 N1 -96.1(3) ?
Fe1 C1 C11 N1 174.27(17) ?
C13' N1 C13 C14 48.5(5) ?
C12 N1 C13 C14 -66.6(4) yes
C11 N1 C13 C14 158.4(3) yes
N1 C13 C14 C15 154.4(3) ?
N1 C13 C14 C19 -25.6(5) ?
C19 C14 C15 C16 0.0 ?
C13 C14 C15 C16 179.9(3) ?
C14 C15 C16 C17 0.0 ?
C15 C16 C17 C18 0.0 ?
C16 C17 C18 C19 0.0 ?
C17 C18 C19 C14 0.0 ?
C15 C14 C19 C18 0.0 ?
C13 C14 C19 C18 -179.9(4) ?
C13 N1 C13' C14' -52.1(6) ?
C12 N1 C13' C14' 52.1(9) ?
C11 N1 C13' C14' -158.0(6) ?
N1 C13' C14' C15' 64.6(10) ?
N1 C13' C14' C19' -122.4(7) ?
C19' C14' C15' C16' 0.0 ?
C13' C14' C15' C16' 172.9(7) ?
C14' C15' C16' C17' 0.0 ?
C15' C16' C17' C18' 0.0 ?
C16' C17' C18' C19' 0.0 ?
C17' C18' C19' C14' 0.0 ?
C15' C14' C19' C18' 0.0 ?
C13' C14' C19' C18' -173.0(7) ?
