#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:20:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178603 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/14/4071491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4071491
loop_
_publ_author_name
'Chen, Chao'
'Fröhlich, Roland'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Structural Features of Lithio[3]ferrocenophane Systems Bearing
 Stabilizing Dimethylamino Substituents
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3248
_journal_paper_doi               10.1021/om8001894
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C15 H18 Fe Li N'
_chemical_formula_weight         225.10
_chemical_name_systematic
; 
 ? 
;
_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                95.318(1)
_cell_angle_beta                 108.510(1)
_cell_angle_gamma                102.226(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4443(1)
_cell_length_b                   9.2993(2)
_cell_length_c                   9.9602(3)
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     629.43(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'XP (BrukerAXS, 2000) & SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5795
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0338
_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)+(0.0310P)²+0.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2587
_reflns_number_total             3013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001894-file004.cif
_cod_data_source_block           erk4197
_cod_original_cell_volume        629.43(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Li1 Li -0.0574(5) 0.3859(4) 0.0371(4) 0.0276(7) Uani 1 1 d .
Fe Fe 0.31262(4) 0.76368(3) 0.24742(3) 0.01983(9) Uani 1 1 d .
C1 C 0.5472(3) 0.7081(2) 0.2231(2) 0.0257(4) Uani 1 1 d .
C2 C 0.6093(3) 0.8384(2) 0.3307(3) 0.0328(5) Uani 1 1 d .
H2 H 0.6910 0.8475 0.4278 0.039 Uiso 1 1 calc R
C3 C 0.5280(3) 0.9529(2) 0.2677(3) 0.0370(6) Uani 1 1 d .
H3 H 0.5438 1.0501 0.3161 0.044 Uiso 1 1 calc R
C4 C 0.4198(3) 0.8954(3) 0.1205(3) 0.0350(5) Uani 1 1 d .
H4 H 0.3498 0.9471 0.0526 0.042 Uiso 1 1 calc R
C5 C 0.4348(3) 0.7457(2) 0.0924(2) 0.0291(4) Uani 1 1 d .
H5 H 0.3791 0.6817 0.0016 0.035 Uiso 1 1 calc R
C6 C 0.5812(3) 0.5575(2) 0.2473(3) 0.0297(5) Uani 1 1 d .
H6A H 0.6465 0.5617 0.3516 0.036 Uiso 1 1 calc R
H6B H 0.6718 0.5359 0.1985 0.036 Uiso 1 1 calc R
C8 C 0.3951(3) 0.4284(2) 0.1937(2) 0.0257(4) Uani 1 1 d .
H8A H 0.4342 0.3330 0.1942 0.031 Uiso 1 1 calc R
H8B H 0.3210 0.4325 0.0927 0.031 Uiso 1 1 calc R
C9 C 0.2572(3) 0.4272(2) 0.2814(2) 0.0208(4) Uani 1 1 d .
H9 H 0.3281 0.4139 0.3812 0.025 Uiso 1 1 calc R
C10 C 0.1857(3) 0.5678(2) 0.2899(2) 0.0189(4) Uani 1 1 d .
C11 C 0.2472(3) 0.6826(2) 0.4136(2) 0.0251(4) Uani 1 1 d .
H11 H 0.3373 0.6833 0.5061 0.030 Uiso 1 1 calc R
C12 C 0.1481(3) 0.7952(2) 0.3722(2) 0.0276(4) Uani 1 1 d .
H12 H 0.1620 0.8861 0.4310 0.033 Uiso 1 1 calc R
C13 C 0.0249(3) 0.7461(2) 0.2266(2) 0.0243(4) Uani 1 1 d .
H13 H -0.0586 0.8008 0.1732 0.029 Uiso 1 1 calc R
C14 C 0.0409(3) 0.6033(2) 0.1690(2) 0.0202(4) Uani 1 1 d .
N1 N 0.0783(2) 0.29939(17) 0.21559(19) 0.0238(4) Uani 1 1 d .
C15 C 0.1244(4) 0.1545(2) 0.1926(3) 0.0388(6) Uani 1 1 d .
H15A H 0.2163 0.1397 0.2824 0.058 Uiso 1 1 calc R
H15B H 0.1839 0.1535 0.1178 0.058 Uiso 1 1 calc R
H15C H 0.0037 0.0740 0.1623 0.058 Uiso 1 1 calc R
C16 C -0.0388(3) 0.2882(2) 0.3107(3) 0.0339(5) Uani 1 1 d .
H16A H -0.1583 0.2070 0.2661 0.051 Uiso 1 1 calc R
H16B H -0.0741 0.3826 0.3258 0.051 Uiso 1 1 calc R
H16C H 0.0381 0.2675 0.4033 0.051 Uiso 1 1 calc R
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'
Li Li -0.0003 0.0001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Li1 C14 136.93(19) . 2_565
N1 Li1 C14 89.09(15) . .
C14 Li1 C14 111.72(16) 2_565 .
N1 Li1 Li1 129.0(2) . 2_565
C14 Li1 Li1 56.75(15) 2_565 2_565
C14 Li1 Li1 54.97(14) . 2_565
N1 Li1 C5 114.31(15) . 2_565
C14 Li1 C5 87.21(14) 2_565 2_565
C14 Li1 C5 121.48(16) . 2_565
Li1 Li1 C5 115.3(2) 2_565 2_565
N1 Li1 C9 33.14(8) . .
C14 Li1 C9 124.59(16) 2_565 .
C14 Li1 C9 63.79(11) . .
Li1 Li1 C9 95.90(19) 2_565 .
C5 Li1 C9 145.17(15) 2_565 .
N1 Li1 C10 58.45(10) . .
C14 Li1 C10 127.14(16) 2_565 .
C14 Li1 C10 31.87(8) . .
Li1 Li1 C10 76.57(17) 2_565 .
C5 Li1 C10 138.80(15) 2_565 .
C9 Li1 C10 32.31(7) . .
N1 Li1 Fe 130.31(15) . 2_565
C14 Li1 Fe 46.77(8) 2_565 2_565
C14 Li1 Fe 140.00(16) . 2_565
Li1 Li1 Fe 94.92(19) 2_565 2_565
C5 Li1 Fe 42.96(7) 2_565 2_565
C9 Li1 Fe 154.13(14) . 2_565
C10 Li1 Fe 171.13(14) . 2_565
C1 Fe C10 98.11(8) . .
C1 Fe C2 41.45(9) . .
C10 Fe C2 118.37(8) . .
C1 Fe C11 112.08(9) . .
C10 Fe C11 41.51(7) . .
C2 Fe C11 102.34(9) . .
C1 Fe C5 41.34(9) . .
C10 Fe C5 114.95(8) . .
C2 Fe C5 68.56(9) . .
C11 Fe C5 148.85(9) . .
C1 Fe C12 150.22(9) . .
C10 Fe C12 69.06(8) . .
C2 Fe C12 120.03(9) . .
C11 Fe C12 40.84(8) . .
C5 Fe C12 168.44(9) . .
C1 Fe C13 159.20(8) . .
C10 Fe C13 67.67(8) . .
C2 Fe C13 158.71(9) . .
C11 Fe C13 67.95(8) . .
C5 Fe C13 129.51(9) . .
C12 Fe C13 40.45(8) . .
C1 Fe C3 69.74(9) . .
C10 Fe C3 158.26(9) . .
C2 Fe C3 40.96(9) . .
C11 Fe C3 125.02(9) . .
C5 Fe C3 68.27(9) . .
C12 Fe C3 112.37(9) . .
C13 Fe C3 128.45(8) . .
C1 Fe C4 69.72(9) . .
C10 Fe C4 153.48(9) . .
C2 Fe C4 68.47(10) . .
C11 Fe C4 164.70(9) . .
C5 Fe C4 40.82(9) . .
C12 Fe C4 132.26(9) . .
C13 Fe C4 116.14(9) . .
C3 Fe C4 40.23(10) . .
C1 Fe C14 118.91(8) . .
C10 Fe C14 41.35(7) . .
C2 Fe C14 156.15(8) . .
C11 Fe C14 70.10(8) . .
C5 Fe C14 105.71(8) . .
C12 Fe C14 69.66(8) . .
C13 Fe C14 40.50(7) . .
C3 Fe C14 160.38(9) . .
C4 Fe C14 123.21(9) . .
C1 Fe Li1 93.46(9) . 2_565
C10 Fe Li1 79.08(9) . 2_565
C2 Fe Li1 130.54(10) . 2_565
C11 Fe Li1 116.20(9) . 2_565
C5 Fe Li1 62.35(9) . 2_565
C12 Fe Li1 109.42(9) . 2_565
C13 Fe Li1 69.56(9) . 2_565
C3 Fe Li1 118.53(10) . 2_565
C4 Fe Li1 78.30(10) . 2_565
C14 Fe Li1 46.80(9) . 2_565
C5 C1 C2 106.87(18) . .
C5 C1 C6 127.05(19) . .
C2 C1 C6 125.9(2) . .
C5 C1 Fe 70.67(11) . .
C2 C1 Fe 70.45(11) . .
C6 C1 Fe 120.34(13) . .
C1 C2 C3 108.6(2) . .
C1 C2 Fe 68.10(11) . .
C3 C2 Fe 70.54(12) . .
C4 C3 C2 107.9(2) . .
C4 C3 Fe 69.98(12) . .
C2 C3 Fe 68.50(11) . .
C3 C4 C5 107.7(2) . .
C3 C4 Fe 69.79(13) . .
C5 C4 Fe 68.65(12) . .
C1 C5 C4 108.9(2) . .
C1 C5 Fe 67.98(11) . .
C4 C5 Fe 70.53(12) . .
C1 C5 Li1 121.70(15) . 2_565
C4 C5 Li1 98.33(15) . 2_565
Fe C5 Li1 74.69(10) . 2_565
C1 C6 C8 114.67(17) . .
C6 C8 C9 115.27(16) . .
N1 C9 C10 106.65(14) . .
N1 C9 C8 110.19(15) . .
C10 C9 C8 114.15(15) . .
N1 C9 Li1 49.12(11) . .
C10 C9 Li1 74.63(12) . .
C8 C9 Li1 91.08(14) . .
C11 C10 C14 110.60(16) . .
C11 C10 C9 126.29(17) . .
C14 C10 C9 123.11(16) . .
C11 C10 Fe 69.96(11) . .
C14 C10 Fe 72.64(10) . .
C9 C10 Fe 124.39(12) . .
C11 C10 Li1 158.20(16) . .
C14 C10 Li1 51.19(11) . .
C9 C10 Li1 73.05(12) . .
Fe C10 Li1 109.24(10) . .
C12 C11 C10 107.27(17) . .
C12 C11 Fe 70.00(12) . .
C10 C11 Fe 68.53(11) . .
C13 C12 C11 107.10(17) . .
C13 C12 Fe 70.15(11) . .
C11 C12 Fe 69.16(11) . .
C12 C13 C14 112.07(18) . .
C12 C13 Fe 69.39(11) . .
C14 C13 Fe 71.60(10) . .
C13 C14 C10 102.93(16) . .
C13 C14 Fe 67.90(10) . .
C10 C14 Fe 66.01(10) . .
C13 C14 Li1 108.14(16) . 2_565
C10 C14 Li1 126.09(16) . 2_565
Fe C14 Li1 86.43(11) . 2_565
C13 C14 Li1 156.65(17) . .
C10 C14 Li1 96.93(15) . .
Fe C14 Li1 132.77(13) . .
Li1 C14 Li1 68.28(16) 2_565 .
C16 N1 C15 107.88(17) . .
C16 N1 C9 109.39(15) . .
C15 N1 C9 113.10(15) . .
C16 N1 Li1 109.85(16) . .
C15 N1 Li1 118.42(17) . .
C9 N1 Li1 97.73(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 N1 2.073(4) .
Li1 C14 2.105(4) 2_565
Li1 C14 2.150(4) .
Li1 Li1 2.388(7) 2_565
Li1 C5 2.647(4) 2_565
Li1 C9 2.717(4) .
Li1 C10 2.738(4) .
Li1 Fe 2.882(3) 2_565
Fe C1 2.0005(18) .
Fe C10 2.0142(18) .
Fe C2 2.032(2) .
Fe C11 2.033(2) .
Fe C5 2.036(2) .
Fe C12 2.0447(19) .
Fe C13 2.0547(18) .
Fe C3 2.059(2) .
Fe C4 2.061(2) .
Fe C14 2.1041(18) .
Fe Li1 2.882(3) 2_565
C1 C5 1.425(3) .
C1 C2 1.427(3) .
C1 C6 1.503(3) .
C2 C3 1.431(3) .
C3 C4 1.417(4) .
C4 C5 1.429(3) .
C5 Li1 2.647(4) 2_565
C6 C8 1.534(3) .
C8 C9 1.544(3) .
C9 N1 1.499(2) .
C9 C10 1.518(2) .
C10 C11 1.434(3) .
C10 C14 1.457(3) .
C11 C12 1.423(3) .
C12 C13 1.417(3) .
C13 C14 1.440(3) .
C14 Li1 2.105(4) 2_565
N1 C16 1.474(3) .
N1 C15 1.475(2) .
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_4
C10 Fe C1 C5 118.89(12) . .
C2 Fe C1 C5 -116.80(18) . .
C11 Fe C1 C5 159.56(12) . .
C12 Fe C1 C5 -179.64(15) . .
C13 Fe C1 C5 73.8(3) . .
C3 Fe C1 C5 -79.75(14) . .
C4 Fe C1 C5 -36.74(13) . .
C14 Fe C1 C5 80.84(14) . .
Li1 Fe C1 C5 39.44(13) 2_565 .
C10 Fe C1 C2 -124.31(13) . .
C11 Fe C1 C2 -83.64(14) . .
C5 Fe C1 C2 116.80(18) . .
C12 Fe C1 C2 -62.8(2) . .
C13 Fe C1 C2 -169.4(2) . .
C3 Fe C1 C2 37.05(14) . .
C4 Fe C1 C2 80.06(14) . .
C14 Fe C1 C2 -162.36(13) . .
Li1 Fe C1 C2 156.24(14) 2_565 .
C10 Fe C1 C6 -3.43(18) . .
C2 Fe C1 C6 120.9(2) . .
C11 Fe C1 C6 37.25(19) . .
C5 Fe C1 C6 -122.3(2) . .
C12 Fe C1 C6 58.0(3) . .
C13 Fe C1 C6 -48.6(3) . .
C3 Fe C1 C6 157.9(2) . .
C4 Fe C1 C6 -159.1(2) . .
C14 Fe C1 C6 -41.5(2) . .
Li1 Fe C1 C6 -82.88(18) 2_565 .
C5 C1 C2 C3 2.6(2) . .
C6 C1 C2 C3 -172.94(18) . .
Fe C1 C2 C3 -59.07(15) . .
C5 C1 C2 Fe 61.66(13) . .
C6 C1 C2 Fe -113.87(19) . .
C10 Fe C2 C1 68.33(15) . .
C11 Fe C2 C1 109.48(13) . .
C5 Fe C2 C1 -39.31(13) . .
C12 Fe C2 C1 149.31(12) . .
C13 Fe C2 C1 169.7(2) . .
C3 Fe C2 C1 -120.4(2) . .
C4 Fe C2 C1 -83.33(14) . .
C14 Fe C2 C1 41.0(3) . .
Li1 Fe C2 C1 -31.96(18) 2_565 .
C1 Fe C2 C3 120.4(2) . .
C10 Fe C2 C3 -171.23(13) . .
C11 Fe C2 C3 -130.09(14) . .
C5 Fe C2 C3 81.13(15) . .
C12 Fe C2 C3 -90.26(16) . .
C13 Fe C2 C3 -69.9(3) . .
C4 Fe C2 C3 37.10(14) . .
C14 Fe C2 C3 161.42(19) . .
Li1 Fe C2 C3 88.47(17) 2_565 .
C1 C2 C3 C4 -1.5(2) . .
Fe C2 C3 C4 -59.08(15) . .
C1 C2 C3 Fe 57.57(14) . .
C1 Fe C3 C4 82.19(14) . .
C10 Fe C3 C4 140.9(2) . .
C2 Fe C3 C4 119.7(2) . .
C11 Fe C3 C4 -174.47(12) . .
C5 Fe C3 C4 37.79(13) . .
C12 Fe C3 C4 -129.75(13) . .
C13 Fe C3 C4 -86.13(16) . .
C14 Fe C3 C4 -37.8(3) . .
Li1 Fe C3 C4 -0.48(16) 2_565 .
C1 Fe C3 C2 -37.48(14) . .
C10 Fe C3 C2 21.2(3) . .
C11 Fe C3 C2 65.86(17) . .
C5 Fe C3 C2 -81.88(15) . .
C12 Fe C3 C2 110.58(15) . .
C13 Fe C3 C2 154.20(14) . .
C4 Fe C3 C2 -119.7(2) . .
C14 Fe C3 C2 -157.4(2) . .
Li1 Fe C3 C2 -120.16(15) 2_565 .
C2 C3 C4 C5 -0.2(2) . .
Fe C3 C4 C5 -58.35(14) . .
C2 C3 C4 Fe 58.16(15) . .
C1 Fe C4 C3 -82.26(14) . .
C10 Fe C4 C3 -148.46(17) . .
C2 Fe C4 C3 -37.75(13) . .
C11 Fe C4 C3 17.4(4) . .
C5 Fe C4 C3 -119.45(19) . .
C12 Fe C4 C3 73.86(17) . .
C13 Fe C4 C3 119.49(13) . .
C14 Fe C4 C3 165.77(12) . .
Li1 Fe C4 C3 179.57(15) 2_565 .
C1 Fe C4 C5 37.19(13) . .
C10 Fe C4 C5 -29.0(2) . .
C2 Fe C4 C5 81.70(14) . .
C11 Fe C4 C5 136.9(3) . .
C12 Fe C4 C5 -166.69(13) . .
C13 Fe C4 C5 -121.06(13) . .
C3 Fe C4 C5 119.45(19) . .
C14 Fe C4 C5 -74.78(15) . .
Li1 Fe C4 C5 -60.98(14) 2_565 .
C2 C1 C5 C4 -2.7(2) . .
C6 C1 C5 C4 172.75(18) . .
Fe C1 C5 C4 58.79(14) . .
C2 C1 C5 Fe -61.52(13) . .
C6 C1 C5 Fe 113.96(19) . .
C2 C1 C5 Li1 -115.75(18) . 2_565
C6 C1 C5 Li1 59.7(3) . 2_565
Fe C1 C5 Li1 -54.23(15) . 2_565
C3 C4 C5 C1 1.8(2) . .
Fe C4 C5 C1 -57.24(13) . .
C3 C4 C5 Fe 59.07(14) . .
C3 C4 C5 Li1 129.51(17) . 2_565
Fe C4 C5 Li1 70.44(10) . 2_565
C10 Fe C5 C1 -72.95(13) . .
C2 Fe C5 C1 39.41(12) . .
C11 Fe C5 C1 -38.7(2) . .
C12 Fe C5 C1 179.1(4) . .
C13 Fe C5 C1 -153.77(12) . .
C3 Fe C5 C1 83.61(13) . .
C4 Fe C5 C1 120.87(18) . .
C14 Fe C5 C1 -116.13(12) . .
Li1 Fe C5 C1 -134.29(15) 2_565 .
C1 Fe C5 C4 -120.87(18) . .
C10 Fe C5 C4 166.18(13) . .
C2 Fe C5 C4 -81.46(14) . .
C11 Fe C5 C4 -159.59(16) . .
C12 Fe C5 C4 58.2(4) . .
C13 Fe C5 C4 85.36(15) . .
C3 Fe C5 C4 -37.26(13) . .
C14 Fe C5 C4 123.00(13) . .
Li1 Fe C5 C4 104.84(16) 2_565 .
C1 Fe C5 Li1 134.29(15) . 2_565
C10 Fe C5 Li1 61.35(11) . 2_565
C2 Fe C5 Li1 173.70(11) . 2_565
C11 Fe C5 Li1 95.57(17) . 2_565
C12 Fe C5 Li1 -46.6(4) . 2_565
C13 Fe C5 Li1 -19.48(13) . 2_565
C3 Fe C5 Li1 -142.10(12) . 2_565
C4 Fe C5 Li1 -104.84(16) . 2_565
C14 Fe C5 Li1 18.16(10) . 2_565
C5 C1 C6 C8 -49.4(3) . .
C2 C1 C6 C8 125.2(2) . .
Fe C1 C6 C8 38.4(3) . .
C1 C6 C8 C9 -70.8(2) . .
C6 C8 C9 N1 178.04(16) . .
C6 C8 C9 C10 58.1(2) . .
C6 C8 C9 Li1 131.71(17) . .
C14 Li1 C9 N1 -124.5(2) 2_565 .
C14 Li1 C9 N1 136.18(18) . .
Li1 Li1 C9 N1 -177.8(3) 2_565 .
C5 Li1 C9 N1 28.0(2) 2_565 .
C10 Li1 C9 N1 129.11(17) . .
Fe Li1 C9 N1 -63.5(3) 2_565 .
N1 Li1 C9 C10 -129.11(17) . .
C14 Li1 C9 C10 106.4(2) 2_565 .
C14 Li1 C9 C10 7.07(11) . .
Li1 Li1 C9 C10 53.12(19) 2_565 .
C5 Li1 C9 C10 -101.1(3) 2_565 .
Fe Li1 C9 C10 167.4(3) 2_565 .
N1 Li1 C9 C8 116.11(16) . .
C14 Li1 C9 C8 -8.4(2) 2_565 .
C14 Li1 C9 C8 -107.71(14) . .
Li1 Li1 C9 C8 -61.7(2) 2_565 .
C5 Li1 C9 C8 144.1(3) 2_565 .
C10 Li1 C9 C8 -114.78(15) . .
Fe Li1 C9 C8 52.6(3) 2_565 .
N1 C9 C10 C11 130.89(19) . .
C8 C9 C10 C11 -107.2(2) . .
Li1 C9 C10 C11 168.7(2) . .
N1 C9 C10 C14 -49.0(2) . .
C8 C9 C10 C14 72.9(2) . .
Li1 C9 C10 C14 -11.22(17) . .
N1 C9 C10 Fe -139.82(14) . .
C8 C9 C10 Fe -17.9(2) . .
Li1 C9 C10 Fe -102.06(15) . .
N1 C9 C10 Li1 -37.76(14) . .
C8 C9 C10 Li1 84.16(16) . .
C1 Fe C10 C11 114.33(12) . .
C2 Fe C10 C11 75.90(14) . .
C5 Fe C10 C11 153.96(12) . .
C12 Fe C10 C11 -37.82(12) . .
C13 Fe C10 C11 -81.47(12) . .
C3 Fe C10 C11 60.3(3) . .
C4 Fe C10 C11 174.43(17) . .
C14 Fe C10 C11 -120.43(15) . .
Li1 Fe C10 C11 -153.70(13) 2_565 .
C1 Fe C10 C14 -125.25(11) . .
C2 Fe C10 C14 -163.67(11) . .
C11 Fe C10 C14 120.43(15) . .
C5 Fe C10 C14 -85.61(12) . .
C12 Fe C10 C14 82.60(12) . .
C13 Fe C10 C14 38.96(11) . .
C3 Fe C10 C14 -179.3(2) . .
C4 Fe C10 C14 -65.1(2) . .
Li1 Fe C10 C14 -33.27(12) 2_565 .
C1 Fe C10 C9 -6.59(17) . .
C2 Fe C10 C9 -45.02(19) . .
C11 Fe C10 C9 -120.9(2) . .
C5 Fe C10 C9 33.04(19) . .
C12 Fe C10 C9 -158.74(18) . .
C13 Fe C10 C9 157.62(18) . .
C3 Fe C10 C9 -60.7(3) . .
C4 Fe C10 C9 53.5(3) . .
C14 Fe C10 C9 118.7(2) . .
Li1 Fe C10 C9 85.39(17) 2_565 .
C1 Fe C10 Li1 -88.82(12) . .
C2 Fe C10 Li1 -127.25(12) . .
C11 Fe C10 Li1 156.85(16) . .
C5 Fe C10 Li1 -49.19(13) . .
C12 Fe C10 Li1 119.03(12) . .
C13 Fe C10 Li1 75.38(12) . .
C3 Fe C10 Li1 -142.9(2) . .
C4 Fe C10 Li1 -28.7(2) . .
C14 Fe C10 Li1 36.42(12) . .
Li1 Fe C10 Li1 3.15(16) 2_565 .
N1 Li1 C10 C11 -124.9(4) . .
C14 Li1 C10 C11 107.5(4) 2_565 .
C14 Li1 C10 C11 37.4(4) . .
Li1 Li1 C10 C11 80.2(4) 2_565 .
C5 Li1 C10 C11 -33.0(5) 2_565 .
C9 Li1 C10 C11 -154.7(4) . .
Fe Li1 C10 C11 63.5(11) 2_565 .
N1 Li1 C10 C14 -162.22(19) . .
C14 Li1 C10 C14 70.2(2) 2_565 .
Li1 Li1 C10 C14 42.81(16) 2_565 .
C5 Li1 C10 C14 -70.4(2) 2_565 .
C9 Li1 C10 C14 167.92(19) . .
Fe Li1 C10 C14 26.1(9) 2_565 .
N1 Li1 C10 C9 29.86(11) . .
C14 Li1 C10 C9 -97.7(2) 2_565 .
C14 Li1 C10 C9 -167.92(19) . .
Li1 Li1 C10 C9 -125.1(2) 2_565 .
C5 Li1 C10 C9 121.7(2) 2_565 .
Fe Li1 C10 C9 -141.8(10) 2_565 .
N1 Li1 C10 Fe 151.13(11) . .
C14 Li1 C10 Fe 23.5(2) 2_565 .
C14 Li1 C10 Fe -46.65(13) . .
Li1 Li1 C10 Fe -3.84(19) 2_565 .
C5 Li1 C10 Fe -117.0(2) 2_565 .
C9 Li1 C10 Fe 121.27(13) . .
Fe Li1 C10 Fe -20.5(10) 2_565 .
C14 C10 C11 C12 -2.0(2) . .
C9 C10 C11 C12 178.09(17) . .
Fe C10 C11 C12 59.53(14) . .
Li1 C10 C11 C12 -32.4(5) . .
C14 C10 C11 Fe -61.55(13) . .
C9 C10 C11 Fe 118.56(18) . .
Li1 C10 C11 Fe -91.9(4) . .
C1 Fe C11 C12 164.35(12) . .
C10 Fe C11 C12 -118.86(17) . .
C2 Fe C11 C12 122.02(13) . .
C5 Fe C11 C12 -169.16(15) . .
C13 Fe C11 C12 -38.11(12) . .
C3 Fe C11 C12 84.26(15) . .
C4 Fe C11 C12 70.6(3) . .
C14 Fe C11 C12 -81.57(12) . .
Li1 Fe C11 C12 -89.85(14) 2_565 .
C1 Fe C11 C10 -76.78(13) . .
C2 Fe C11 C10 -119.12(12) . .
C5 Fe C11 C10 -50.3(2) . .
C12 Fe C11 C10 118.86(17) . .
C13 Fe C11 C10 80.75(12) . .
C3 Fe C11 C10 -156.88(11) . .
C4 Fe C11 C10 -170.5(3) . .
C14 Fe C11 C10 37.29(11) . .
Li1 Fe C11 C10 29.01(14) 2_565 .
C10 C11 C12 C13 1.6(2) . .
Fe C11 C12 C13 60.19(14) . .
C10 C11 C12 Fe -58.59(13) . .
C1 Fe C12 C13 -148.36(15) . .
C10 Fe C12 C13 -79.73(12) . .
C2 Fe C12 C13 168.77(12) . .
C11 Fe C12 C13 -118.16(17) . .
C5 Fe C12 C13 32.8(4) . .
C3 Fe C12 C13 123.63(13) . .
C4 Fe C12 C13 81.49(16) . .
C14 Fe C12 C13 -35.40(11) . .
Li1 Fe C12 C13 -10.22(14) 2_565 .
C1 Fe C12 C11 -30.2(2) . .
C10 Fe C12 C11 38.42(11) . .
C2 Fe C12 C11 -73.08(14) . .
C5 Fe C12 C11 151.0(4) . .
C13 Fe C12 C11 118.16(17) . .
C3 Fe C12 C11 -118.22(13) . .
C4 Fe C12 C11 -160.35(13) . .
C14 Fe C12 C11 82.75(12) . .
Li1 Fe C12 C11 107.94(13) 2_565 .
C11 C12 C13 C14 -0.6(2) . .
Fe C12 C13 C14 58.91(14) . .
C11 C12 C13 Fe -59.55(14) . .
C1 Fe C13 C12 132.8(2) . .
C10 Fe C13 C12 83.47(12) . .
C2 Fe C13 C12 -27.7(3) . .
C11 Fe C13 C12 38.47(12) . .
C5 Fe C13 C12 -171.91(12) . .
C3 Fe C13 C12 -79.49(16) . .
C4 Fe C13 C12 -125.37(13) . .
C14 Fe C13 C12 123.24(17) . .
Li1 Fe C13 C12 169.72(14) 2_565 .
C1 Fe C13 C14 9.6(3) . .
C10 Fe C13 C14 -39.77(11) . .
C2 Fe C13 C14 -150.9(2) . .
C11 Fe C13 C14 -84.77(12) . .
C5 Fe C13 C14 64.86(15) . .
C12 Fe C13 C14 -123.24(17) . .
C3 Fe C13 C14 157.27(13) . .
C4 Fe C13 C14 111.39(13) . .
Li1 Fe C13 C14 46.48(12) 2_565 .
C12 C13 C14 C10 -0.6(2) . .
Fe C13 C14 C10 57.09(12) . .
C12 C13 C14 Fe -57.65(14) . .
C12 C13 C14 Li1 -135.89(17) . 2_565
Fe C13 C14 Li1 -78.24(13) . 2_565
C12 C13 C14 Li1 147.0(4) . .
Fe C13 C14 Li1 -155.3(4) . .
C11 C10 C14 C13 1.6(2) . .
C9 C10 C14 C13 -178.54(16) . .
Fe C10 C14 C13 -58.36(12) . .
Li1 C10 C14 C13 167.64(19) . .
C11 C10 C14 Fe 59.93(13) . .
C9 C10 C14 Fe -120.17(17) . .
Li1 C10 C14 Fe -134.00(12) . .
C11 C10 C14 Li1 125.81(19) . 2_565
C9 C10 C14 Li1 -54.3(3) . 2_565
Fe C10 C14 Li1 65.87(17) . 2_565
Li1 C10 C14 Li1 -68.1(2) . 2_565
C11 C10 C14 Li1 -166.07(16) . .
C9 C10 C14 Li1 13.8(2) . .
Fe C10 C14 Li1 134.00(13) . .
C1 Fe C14 C13 -176.13(12) . .
C10 Fe C14 C13 116.42(16) . .
C2 Fe C14 C13 154.1(2) . .
C11 Fe C14 C13 78.99(13) . .
C5 Fe C14 C13 -133.48(13) . .
C12 Fe C14 C13 35.37(12) . .
C3 Fe C14 C13 -64.3(3) . .
C4 Fe C14 C13 -92.55(14) . .
Li1 Fe C14 C13 -111.22(16) 2_565 .
C1 Fe C14 C10 67.45(13) . .
C2 Fe C14 C10 37.7(3) . .
C11 Fe C14 C10 -37.43(11) . .
C5 Fe C14 C10 110.10(11) . .
C12 Fe C14 C10 -81.05(12) . .
C13 Fe C14 C10 -116.42(16) . .
C3 Fe C14 C10 179.2(2) . .
C4 Fe C14 C10 151.04(11) . .
Li1 Fe C14 C10 132.36(15) 2_565 .
C1 Fe C14 Li1 -64.91(13) . 2_565
C10 Fe C14 Li1 -132.36(15) . 2_565
C2 Fe C14 Li1 -94.6(2) . 2_565
C11 Fe C14 Li1 -169.79(13) . 2_565
C5 Fe C14 Li1 -22.26(13) . 2_565
C12 Fe C14 Li1 146.59(13) . 2_565
C13 Fe C14 Li1 111.22(16) . 2_565
C3 Fe C14 Li1 46.9(3) . 2_565
C4 Fe C14 Li1 18.68(14) . 2_565
C1 Fe C14 Li1 -9.2(2) . .
C10 Fe C14 Li1 -76.61(19) . .
C2 Fe C14 Li1 -38.9(3) . .
C11 Fe C14 Li1 -114.04(19) . .
C5 Fe C14 Li1 33.5(2) . .
C12 Fe C14 Li1 -157.7(2) . .
C13 Fe C14 Li1 167.0(2) . .
C3 Fe C14 Li1 102.6(3) . .
C4 Fe C14 Li1 74.4(2) . .
Li1 Fe C14 Li1 55.8(2) 2_565 .
N1 Li1 C14 C13 -133.2(4) . .
C14 Li1 C14 C13 85.6(5) 2_565 .
Li1 Li1 C14 C13 85.6(5) 2_565 .
C5 Li1 C14 C13 -14.9(5) 2_565 .
C9 Li1 C14 C13 -155.4(4) . .
C10 Li1 C14 C13 -148.2(5) . .
Fe Li1 C14 C13 37.8(6) 2_565 .
N1 Li1 C14 C10 15.09(16) . .
C14 Li1 C14 C10 -126.18(18) 2_565 .
Li1 Li1 C14 C10 -126.18(18) 2_565 .
C5 Li1 C14 C10 133.32(17) 2_565 .
C9 Li1 C14 C10 -7.16(11) . .
Fe Li1 C14 C10 -173.9(2) 2_565 .
N1 Li1 C14 Fe 78.64(19) . .
C14 Li1 C14 Fe -62.6(2) 2_565 .
Li1 Li1 C14 Fe -62.6(2) 2_565 .
C5 Li1 C14 Fe -163.13(13) 2_565 .
C9 Li1 C14 Fe 56.39(16) . .
C10 Li1 C14 Fe 63.55(15) . .
Fe Li1 C14 Fe -110.4(2) 2_565 .
N1 Li1 C14 Li1 141.3(2) . 2_565
C14 Li1 C14 Li1 0.0 2_565 2_565
C5 Li1 C14 Li1 -100.5(2) 2_565 2_565
C9 Li1 C14 Li1 119.01(17) . 2_565
C10 Li1 C14 Li1 126.18(18) . 2_565
Fe Li1 C14 Li1 -47.76(18) 2_565 2_565
C10 C9 N1 C16 -62.93(19) . .
C8 C9 N1 C16 172.68(16) . .
Li1 C9 N1 C16 -114.28(18) . .
C10 C9 N1 C15 176.80(17) . .
C8 C9 N1 C15 52.4(2) . .
Li1 C9 N1 C15 125.5(2) . .
C10 C9 N1 Li1 51.35(18) . .
C8 C9 N1 Li1 -73.04(18) . .
C14 Li1 N1 C16 -162.8(2) 2_565 .
C14 Li1 N1 C16 75.50(17) . .
Li1 Li1 N1 C16 116.8(3) 2_565 .
C5 Li1 N1 C16 -49.0(2) 2_565 .
C9 Li1 N1 C16 113.90(17) . .
C10 Li1 N1 C16 84.78(14) . .
Fe Li1 N1 C16 -96.9(2) 2_565 .
C14 Li1 N1 C15 -38.3(3) 2_565 .
C14 Li1 N1 C15 -159.99(16) . .
Li1 Li1 N1 C15 -118.7(3) 2_565 .
C5 Li1 N1 C15 75.5(2) 2_565 .
C9 Li1 N1 C15 -121.6(2) . .
C10 Li1 N1 C15 -150.71(17) . .
Fe Li1 N1 C15 27.6(3) 2_565 .
C14 Li1 N1 C9 83.2(3) 2_565 .
C14 Li1 N1 C9 -38.41(15) . .
Li1 Li1 N1 C9 2.9(3) 2_565 .
C5 Li1 N1 C9 -162.87(15) 2_565 .
C10 Li1 N1 C9 -29.13(10) . .
Fe Li1 N1 C9 149.19(18) 2_565 .
