#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016027.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_7016027
loop_
_publ_author_name
'Voss, Tanja'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Unusual carbamate-directed CH-activation at an annulated
 ferrocenophane framework.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6984
_journal_page_last               6991
_journal_paper_doi               10.1039/c0dt01839b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C17 H21 Fe N'
_chemical_formula_weight         295.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'at N from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.924(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1066(2)
_cell_length_b                   10.4457(2)
_cell_length_c                   15.9844(5)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1333.29(6)
_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)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0378
_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)+(0.0143P)²+0.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2442
_reflns_number_total             3172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01839b.txt
_cod_data_source_block           erk4959
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7016027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe1 Fe 0.67431(4) 0.19887(3) 0.100318(19) 0.02029(9) Uani 1 1 d . . .
C1 C 0.8277(3) 0.07925(19) 0.17556(13) 0.0230(5) Uani 1 1 d . . .
C2 C 0.7145(3) 0.1388(2) 0.22282(14) 0.0291(5) Uani 1 1 d . . .
H2 H 0.7449 0.1901 0.2714 0.035 Uiso 1 1 calc R . .
C3 C 0.5481(3) 0.1074(2) 0.18407(16) 0.0343(6) Uani 1 1 d . . .
H3 H 0.4497 0.1348 0.2023 0.041 Uiso 1 1 calc R . .
C4 C 0.5563(3) 0.0279(2) 0.11352(16) 0.0326(5) Uani 1 1 d . . .
H4 H 0.4646 -0.0068 0.0765 0.039 Uiso 1 1 calc R . .
C5 C 0.7282(3) 0.00962(19) 0.10846(14) 0.0260(5) Uani 1 1 d . . .
H5 H 0.7694 -0.0402 0.0676 0.031 Uiso 1 1 calc R . .
C6 C 1.0148(3) 0.0941(2) 0.18999(14) 0.0242(5) Uani 1 1 d . . .
H6 H 1.0561 0.0543 0.1413 0.029 Uiso 1 1 calc R . .
C7 C 1.0952(3) 0.0229(2) 0.27053(15) 0.0371(6) Uani 1 1 d . . .
H7A H 1.0691 0.0670 0.3200 0.056 Uiso 1 1 calc R . .
H7B H 1.2157 0.0203 0.2735 0.056 Uiso 1 1 calc R . .
H7C H 1.0518 -0.0638 0.2691 0.056 Uiso 1 1 calc R . .
C8 C 1.0697(3) 0.2351(2) 0.19450(14) 0.0269(5) Uani 1 1 d . . .
H8A H 1.0116 0.2795 0.2350 0.032 Uiso 1 1 calc R . .
H8B H 1.1900 0.2387 0.2170 0.032 Uiso 1 1 calc R . .
C9 C 1.0367(3) 0.3075(2) 0.11030(14) 0.0254(5) Uani 1 1 d . . .
H9 H 1.0808 0.3954 0.1211 0.031 Uiso 1 1 calc R . .
C10 C 0.8526(2) 0.31824(18) 0.07277(13) 0.0213(4) Uani 1 1 d . . .
C11 C 0.7309(3) 0.38773(19) 0.10955(14) 0.0259(5) Uani 1 1 d . . .
H11 H 0.7526 0.4363 0.1598 0.031 Uiso 1 1 calc R . .
C12 C 0.5727(3) 0.37103(19) 0.05762(15) 0.0275(5) Uani 1 1 d . . .
H12 H 0.4708 0.4056 0.0676 0.033 Uiso 1 1 calc R . .
C13 C 0.5947(3) 0.29319(19) -0.01202(14) 0.0246(5) Uani 1 1 d . . .
H13 H 0.5095 0.2674 -0.0564 0.029 Uiso 1 1 calc R . .
C14 C 0.7674(2) 0.26040(19) -0.00380(13) 0.0210(4) Uani 1 1 d . . .
C15 C 0.8470(3) 0.1846(2) -0.06603(14) 0.0265(5) Uani 1 1 d . . .
H15A H 0.7605 0.1578 -0.1134 0.032 Uiso 1 1 calc R . .
H15B H 0.8984 0.1073 -0.0381 0.032 Uiso 1 1 calc R . .
C16 C 0.9803(3) 0.2622(2) -0.10047(15) 0.0311(5) Uani 1 1 d . . .
H16A H 1.0344 0.2072 -0.1374 0.037 Uiso 1 1 calc R . .
H16B H 0.9257 0.3327 -0.1352 0.037 Uiso 1 1 calc R . .
C17 C 1.1145(3) 0.3175(2) -0.03101(15) 0.0341(6) Uani 1 1 d . . .
H17A H 1.2227 0.3154 -0.0504 0.041 Uiso 1 1 calc R . .
H17B H 1.0877 0.4072 -0.0214 0.041 Uiso 1 1 calc R . .
N18 N 1.1290(2) 0.24752(19) 0.04945(13) 0.0294(4) Uani 1 1 d . . .
H18 H 1.231(3) 0.243(2) 0.0721(16) 0.039(7) Uiso 1 1 d . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C10 97.03(8) . . ?
C1 Fe1 C5 41.39(8) . . ?
C10 Fe1 C5 117.62(8) . . ?
C1 Fe1 C11 116.93(9) . . ?
C10 Fe1 C11 41.46(8) . . ?
C5 Fe1 C11 154.57(9) . . ?
C1 Fe1 C2 41.41(9) . . ?
C10 Fe1 C2 113.62(9) . . ?
C5 Fe1 C2 68.82(9) . . ?
C11 Fe1 C2 103.56(9) . . ?
C1 Fe1 C12 156.69(9) . . ?
C10 Fe1 C12 69.25(8) . . ?
C5 Fe1 C12 161.84(9) . . ?
C11 Fe1 C12 40.64(9) . . ?
C2 Fe1 C12 125.63(9) . . ?
C1 Fe1 C14 113.90(8) . . ?
C10 Fe1 C14 41.27(8) . . ?
C5 Fe1 C14 104.67(9) . . ?
C11 Fe1 C14 69.05(8) . . ?
C2 Fe1 C14 149.55(9) . . ?
C12 Fe1 C14 68.67(8) . . ?
C1 Fe1 C13 152.99(9) . . ?
C10 Fe1 C13 68.95(8) . . ?
C5 Fe1 C13 123.85(9) . . ?
C11 Fe1 C13 68.24(9) . . ?
C2 Fe1 C13 165.27(9) . . ?
C12 Fe1 C13 40.38(9) . . ?
C14 Fe1 C13 40.71(8) . . ?
C1 Fe1 C4 69.45(9) . . ?
C10 Fe1 C4 157.69(9) . . ?
C5 Fe1 C4 40.82(9) . . ?
C11 Fe1 C4 160.62(9) . . ?
C2 Fe1 C4 68.41(10) . . ?
C12 Fe1 C4 129.11(9) . . ?
C14 Fe1 C4 126.90(9) . . ?
C13 Fe1 C4 115.18(9) . . ?
C1 Fe1 C3 69.34(9) . . ?
C10 Fe1 C3 152.47(9) . . ?
C5 Fe1 C3 68.29(9) . . ?
C11 Fe1 C3 122.52(10) . . ?
C2 Fe1 C3 40.76(9) . . ?
C12 Fe1 C3 114.14(9) . . ?
C14 Fe1 C3 166.11(9) . . ?
C13 Fe1 C3 132.55(9) . . ?
C4 Fe1 C3 40.17(10) . . ?
C5 C1 C2 106.76(18) . . ?
C5 C1 C6 126.41(19) . . ?
C2 C1 C6 126.71(19) . . ?
C5 C1 Fe1 69.84(11) . . ?
C2 C1 Fe1 70.00(12) . . ?
C6 C1 Fe1 122.14(14) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 Fe1 70.64(13) . . ?
C1 C2 Fe1 68.59(12) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe1 69.86(13) . . ?
C2 C3 Fe1 68.60(12) . . ?
C3 C4 C5 107.8(2) . . ?
C3 C4 Fe1 69.97(13) . . ?
C5 C4 Fe1 68.46(12) . . ?
C4 C5 C1 108.8(2) . . ?
C4 C5 Fe1 70.72(12) . . ?
C1 C5 Fe1 68.77(11) . . ?
C1 C6 C7 110.56(18) . . ?
C1 C6 C8 112.48(17) . . ?
C7 C6 C8 110.37(18) . . ?
C9 C8 C6 115.35(17) . . ?
N18 C9 C10 110.48(18) . . ?
N18 C9 C8 109.94(18) . . ?
C10 C9 C8 113.40(18) . . ?
C11 C10 C14 107.50(18) . . ?
C11 C10 C9 125.27(19) . . ?
C14 C10 C9 127.22(18) . . ?
C11 C10 Fe1 69.68(12) . . ?
C14 C10 Fe1 70.56(11) . . ?
C9 C10 Fe1 124.27(14) . . ?
C12 C11 C10 108.44(19) . . ?
C12 C11 Fe1 70.47(12) . . ?
C10 C11 Fe1 68.85(11) . . ?
C11 C12 C13 107.95(19) . . ?
C11 C12 Fe1 68.90(12) . . ?
C13 C12 Fe1 70.06(12) . . ?
C12 C13 C14 108.71(19) . . ?
C12 C13 Fe1 69.56(12) . . ?
C14 C13 Fe1 69.40(12) . . ?
C13 C14 C10 107.38(18) . . ?
C13 C14 C15 126.38(19) . . ?
C10 C14 C15 126.17(18) . . ?
C13 C14 Fe1 69.89(12) . . ?
C10 C14 Fe1 68.17(11) . . ?
C15 C14 Fe1 129.37(15) . . ?
C14 C15 C16 111.74(18) . . ?
C17 C16 C15 113.44(19) . . ?
N18 C17 C16 112.89(18) . . ?
C9 N18 C17 113.33(18) . . ?
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
Fe1 C1 2.010(2) . ?
Fe1 C10 2.014(2) . ?
Fe1 C5 2.024(2) . ?
Fe1 C11 2.025(2) . ?
Fe1 C2 2.028(2) . ?
Fe1 C12 2.046(2) . ?
Fe1 C14 2.046(2) . ?
Fe1 C13 2.052(2) . ?
Fe1 C4 2.054(2) . ?
Fe1 C3 2.055(2) . ?
C1 C5 1.425(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.503(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.422(3) . ?
C6 C7 1.532(3) . ?
C6 C8 1.536(3) . ?
C8 C9 1.527(3) . ?
C9 N18 1.466(3) . ?
C9 C10 1.514(3) . ?
C10 C11 1.430(3) . ?
C10 C14 1.431(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.414(3) . ?
C13 C14 1.426(3) . ?
C14 C15 1.501(3) . ?
C15 C16 1.528(3) . ?
C16 C17 1.527(3) . ?
C17 N18 1.466(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
C10 Fe1 C1 C5 -124.52(13) . . . . ?
C11 Fe1 C1 C5 -162.87(12) . . . . ?
C2 Fe1 C1 C5 117.42(18) . . . . ?
C12 Fe1 C1 C5 -176.5(2) . . . . ?
C14 Fe1 C1 C5 -85.20(14) . . . . ?
C13 Fe1 C1 C5 -68.2(2) . . . . ?
C4 Fe1 C1 C5 37.16(13) . . . . ?
C3 Fe1 C1 C5 80.20(14) . . . . ?
C10 Fe1 C1 C2 118.06(13) . . . . ?
C5 Fe1 C1 C2 -117.42(18) . . . . ?
C11 Fe1 C1 C2 79.71(15) . . . . ?
C12 Fe1 C1 C2 66.1(3) . . . . ?
C14 Fe1 C1 C2 157.38(13) . . . . ?
C13 Fe1 C1 C2 174.36(17) . . . . ?
C4 Fe1 C1 C2 -80.26(14) . . . . ?
C3 Fe1 C1 C2 -37.22(14) . . . . ?
C10 Fe1 C1 C6 -3.45(18) . . . . ?
C5 Fe1 C1 C6 121.1(2) . . . . ?
C11 Fe1 C1 C6 -41.8(2) . . . . ?
C2 Fe1 C1 C6 -121.5(2) . . . . ?
C12 Fe1 C1 C6 -55.4(3) . . . . ?
C14 Fe1 C1 C6 35.9(2) . . . . ?
C13 Fe1 C1 C6 52.9(3) . . . . ?
C4 Fe1 C1 C6 158.2(2) . . . . ?
C3 Fe1 C1 C6 -158.7(2) . . . . ?
C5 C1 C2 C3 -0.9(2) . . . . ?
C6 C1 C2 C3 175.35(19) . . . . ?
Fe1 C1 C2 C3 59.57(15) . . . . ?
C5 C1 C2 Fe1 -60.48(14) . . . . ?
C6 C1 C2 Fe1 115.8(2) . . . . ?
C1 Fe1 C2 C3 -119.91(19) . . . . ?
C10 Fe1 C2 C3 167.18(13) . . . . ?
C5 Fe1 C2 C3 -80.90(15) . . . . ?
C11 Fe1 C2 C3 124.56(14) . . . . ?
C12 Fe1 C2 C3 86.52(16) . . . . ?
C14 Fe1 C2 C3 -163.84(16) . . . . ?
C13 Fe1 C2 C3 70.2(4) . . . . ?
C4 Fe1 C2 C3 -36.91(14) . . . . ?
C10 Fe1 C2 C1 -72.92(14) . . . . ?
C5 Fe1 C2 C1 39.00(12) . . . . ?
C11 Fe1 C2 C1 -115.53(13) . . . . ?
C12 Fe1 C2 C1 -153.57(12) . . . . ?
C14 Fe1 C2 C1 -43.9(2) . . . . ?
C13 Fe1 C2 C1 -169.9(3) . . . . ?
C4 Fe1 C2 C1 82.99(14) . . . . ?
C3 Fe1 C2 C1 119.91(19) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
Fe1 C2 C3 C4 58.81(16) . . . . ?
C1 C2 C3 Fe1 -58.31(15) . . . . ?
C1 Fe1 C3 C4 -82.24(14) . . . . ?
C10 Fe1 C3 C4 -146.12(18) . . . . ?
C5 Fe1 C3 C4 -37.71(13) . . . . ?
C11 Fe1 C3 C4 168.26(13) . . . . ?
C2 Fe1 C3 C4 -120.0(2) . . . . ?
C12 Fe1 C3 C4 122.73(14) . . . . ?
C14 Fe1 C3 C4 24.0(4) . . . . ?
C13 Fe1 C3 C4 78.93(17) . . . . ?
C1 Fe1 C3 C2 37.79(13) . . . . ?
C10 Fe1 C3 C2 -26.1(3) . . . . ?
C5 Fe1 C3 C2 82.32(14) . . . . ?
C11 Fe1 C3 C2 -71.71(16) . . . . ?
C12 Fe1 C3 C2 -117.25(14) . . . . ?
C14 Fe1 C3 C2 144.0(3) . . . . ?
C13 Fe1 C3 C2 -161.05(13) . . . . ?
C4 Fe1 C3 C2 120.0(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
Fe1 C3 C4 C5 58.15(15) . . . . ?
C2 C3 C4 Fe1 -58.04(16) . . . . ?
C1 Fe1 C4 C3 81.96(14) . . . . ?
C10 Fe1 C4 C3 137.3(2) . . . . ?
C5 Fe1 C4 C3 119.6(2) . . . . ?
C11 Fe1 C4 C3 -31.1(3) . . . . ?
C2 Fe1 C4 C3 37.44(14) . . . . ?
C12 Fe1 C4 C3 -81.62(17) . . . . ?
C14 Fe1 C4 C3 -173.00(13) . . . . ?
C13 Fe1 C4 C3 -126.98(14) . . . . ?
C1 Fe1 C4 C5 -37.66(13) . . . . ?
C10 Fe1 C4 C5 17.6(3) . . . . ?
C11 Fe1 C4 C5 -150.7(3) . . . . ?
C2 Fe1 C4 C5 -82.17(14) . . . . ?
C12 Fe1 C4 C5 158.77(13) . . . . ?
C14 Fe1 C4 C5 67.39(16) . . . . ?
C13 Fe1 C4 C5 113.41(14) . . . . ?
C3 Fe1 C4 C5 -119.6(2) . . . . ?
C3 C4 C5 C1 -0.7(2) . . . . ?
Fe1 C4 C5 C1 58.40(14) . . . . ?
C3 C4 C5 Fe1 -59.09(15) . . . . ?
C2 C1 C5 C4 1.0(2) . . . . ?
C6 C1 C5 C4 -175.29(19) . . . . ?
Fe1 C1 C5 C4 -59.60(15) . . . . ?
C2 C1 C5 Fe1 60.59(14) . . . . ?
C6 C1 C5 Fe1 -115.7(2) . . . . ?
C1 Fe1 C5 C4 120.09(19) . . . . ?
C10 Fe1 C5 C4 -172.54(13) . . . . ?
C11 Fe1 C5 C4 157.8(2) . . . . ?
C2 Fe1 C5 C4 81.07(15) . . . . ?
C12 Fe1 C5 C4 -64.3(3) . . . . ?
C14 Fe1 C5 C4 -130.26(14) . . . . ?
C13 Fe1 C5 C4 -90.42(16) . . . . ?
C3 Fe1 C5 C4 37.13(14) . . . . ?
C10 Fe1 C5 C1 67.36(15) . . . . ?
C11 Fe1 C5 C1 37.7(3) . . . . ?
C2 Fe1 C5 C1 -39.02(12) . . . . ?
C12 Fe1 C5 C1 175.6(3) . . . . ?
C14 Fe1 C5 C1 109.65(13) . . . . ?
C13 Fe1 C5 C1 149.49(12) . . . . ?
C4 Fe1 C5 C1 -120.09(19) . . . . ?
C3 Fe1 C5 C1 -82.97(14) . . . . ?
C5 C1 C6 C7 -111.8(2) . . . . ?
C2 C1 C6 C7 72.6(3) . . . . ?
Fe1 C1 C6 C7 160.62(15) . . . . ?
C5 C1 C6 C8 124.3(2) . . . . ?
C2 C1 C6 C8 -51.2(3) . . . . ?
Fe1 C1 C6 C8 36.7(2) . . . . ?
C1 C6 C8 C9 -71.4(2) . . . . ?
C7 C6 C8 C9 164.66(19) . . . . ?
C6 C8 C9 N18 -61.1(2) . . . . ?
C6 C8 C9 C10 63.1(2) . . . . ?
N18 C9 C10 C11 -170.63(19) . . . . ?
C8 C9 C10 C11 65.4(3) . . . . ?
N18 C9 C10 C14 10.6(3) . . . . ?
C8 C9 C10 C14 -113.4(2) . . . . ?
N18 C9 C10 Fe1 101.24(19) . . . . ?
C8 C9 C10 Fe1 -22.7(3) . . . . ?
C1 Fe1 C10 C11 -123.34(13) . . . . ?
C5 Fe1 C10 C11 -161.29(13) . . . . ?
C2 Fe1 C10 C11 -83.77(14) . . . . ?
C12 Fe1 C10 C11 37.18(13) . . . . ?
C14 Fe1 C10 C11 118.09(17) . . . . ?
C13 Fe1 C10 C11 80.53(13) . . . . ?
C4 Fe1 C10 C11 -174.2(2) . . . . ?
C3 Fe1 C10 C11 -65.5(2) . . . . ?
C1 Fe1 C10 C14 118.57(12) . . . . ?
C5 Fe1 C10 C14 80.63(13) . . . . ?
C11 Fe1 C10 C14 -118.09(17) . . . . ?
C2 Fe1 C10 C14 158.14(12) . . . . ?
C12 Fe1 C10 C14 -80.91(13) . . . . ?
C13 Fe1 C10 C14 -37.55(12) . . . . ?
C4 Fe1 C10 C14 67.7(3) . . . . ?
C3 Fe1 C10 C14 176.41(17) . . . . ?
C1 Fe1 C10 C9 -3.82(19) . . . . ?
C5 Fe1 C10 C9 -41.8(2) . . . . ?
C11 Fe1 C10 C9 119.5(2) . . . . ?
C2 Fe1 C10 C9 35.7(2) . . . . ?
C12 Fe1 C10 C9 156.7(2) . . . . ?
C14 Fe1 C10 C9 -122.4(2) . . . . ?
C13 Fe1 C10 C9 -159.9(2) . . . . ?
C4 Fe1 C10 C9 -54.7(3) . . . . ?
C3 Fe1 C10 C9 54.0(3) . . . . ?
C14 C10 C11 C12 1.2(2) . . . . ?
C9 C10 C11 C12 -177.81(19) . . . . ?
Fe1 C10 C11 C12 -59.54(15) . . . . ?
C14 C10 C11 Fe1 60.73(14) . . . . ?
C9 C10 C11 Fe1 -118.3(2) . . . . ?
C1 Fe1 C11 C12 -171.76(13) . . . . ?
C10 Fe1 C11 C12 119.81(18) . . . . ?
C5 Fe1 C11 C12 161.27(19) . . . . ?
C2 Fe1 C11 C12 -129.73(13) . . . . ?
C14 Fe1 C11 C12 81.26(14) . . . . ?
C13 Fe1 C11 C12 37.41(13) . . . . ?
C4 Fe1 C11 C12 -66.8(3) . . . . ?
C3 Fe1 C11 C12 -90.11(15) . . . . ?
C1 Fe1 C11 C10 68.43(14) . . . . ?
C5 Fe1 C11 C10 41.5(3) . . . . ?
C2 Fe1 C11 C10 110.45(13) . . . . ?
C12 Fe1 C11 C10 -119.81(19) . . . . ?
C14 Fe1 C11 C10 -38.55(12) . . . . ?
C13 Fe1 C11 C10 -82.40(13) . . . . ?
C4 Fe1 C11 C10 173.4(2) . . . . ?
C3 Fe1 C11 C10 150.08(13) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
Fe1 C11 C12 C13 -59.39(15) . . . . ?
C10 C11 C12 Fe1 58.54(14) . . . . ?
C1 Fe1 C12 C11 18.8(3) . . . . ?
C10 Fe1 C12 C11 -37.90(13) . . . . ?
C5 Fe1 C12 C11 -153.7(3) . . . . ?
C2 Fe1 C12 C11 66.90(16) . . . . ?
C14 Fe1 C12 C11 -82.27(14) . . . . ?
C13 Fe1 C12 C11 -119.43(18) . . . . ?
C4 Fe1 C12 C11 156.85(14) . . . . ?
C3 Fe1 C12 C11 112.48(14) . . . . ?
C1 Fe1 C12 C13 138.3(2) . . . . ?
C10 Fe1 C12 C13 81.53(13) . . . . ?
C5 Fe1 C12 C13 -34.3(3) . . . . ?
C11 Fe1 C12 C13 119.43(18) . . . . ?
C2 Fe1 C12 C13 -173.67(12) . . . . ?
C14 Fe1 C12 C13 37.16(12) . . . . ?
C4 Fe1 C12 C13 -83.72(16) . . . . ?
C3 Fe1 C12 C13 -128.09(13) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
Fe1 C12 C13 C14 -58.49(14) . . . . ?
C11 C12 C13 Fe1 58.66(15) . . . . ?
C1 Fe1 C13 C12 -144.55(18) . . . . ?
C10 Fe1 C13 C12 -82.33(13) . . . . ?
C5 Fe1 C13 C12 167.78(13) . . . . ?
C11 Fe1 C13 C12 -37.64(13) . . . . ?
C2 Fe1 C13 C12 20.6(4) . . . . ?
C14 Fe1 C13 C12 -120.38(18) . . . . ?
C4 Fe1 C13 C12 121.54(14) . . . . ?
C3 Fe1 C13 C12 77.15(17) . . . . ?
C1 Fe1 C13 C14 -24.2(2) . . . . ?
C10 Fe1 C13 C14 38.05(12) . . . . ?
C5 Fe1 C13 C14 -71.83(15) . . . . ?
C11 Fe1 C13 C14 82.74(13) . . . . ?
C2 Fe1 C13 C14 141.0(3) . . . . ?
C12 Fe1 C13 C14 120.38(18) . . . . ?
C4 Fe1 C13 C14 -118.08(13) . . . . ?
C3 Fe1 C13 C14 -162.47(13) . . . . ?
C12 C13 C14 C10 0.6(2) . . . . ?
Fe1 C13 C14 C10 -58.02(14) . . . . ?
C12 C13 C14 C15 -176.7(2) . . . . ?
Fe1 C13 C14 C15 124.7(2) . . . . ?
C12 C13 C14 Fe1 58.58(15) . . . . ?
C11 C10 C14 C13 -1.1(2) . . . . ?
C9 C10 C14 C13 177.90(19) . . . . ?
Fe1 C10 C14 C13 59.10(14) . . . . ?
C11 C10 C14 C15 176.22(19) . . . . ?
C9 C10 C14 C15 -4.8(3) . . . . ?
Fe1 C10 C14 C15 -123.6(2) . . . . ?
C11 C10 C14 Fe1 -60.17(14) . . . . ?
C9 C10 C14 Fe1 118.8(2) . . . . ?
C1 Fe1 C14 C13 168.27(12) . . . . ?
C10 Fe1 C14 C13 -119.30(17) . . . . ?
C5 Fe1 C14 C13 125.34(13) . . . . ?
C11 Fe1 C14 C13 -80.58(13) . . . . ?
C2 Fe1 C14 C13 -161.60(17) . . . . ?
C12 Fe1 C14 C13 -36.87(12) . . . . ?
C4 Fe1 C14 C13 86.75(15) . . . . ?
C3 Fe1 C14 C13 67.6(4) . . . . ?
C1 Fe1 C14 C10 -72.43(13) . . . . ?
C5 Fe1 C14 C10 -115.36(12) . . . . ?
C11 Fe1 C14 C10 38.72(12) . . . . ?
C2 Fe1 C14 C10 -42.3(2) . . . . ?
C12 Fe1 C14 C10 82.44(13) . . . . ?
C13 Fe1 C14 C10 119.30(17) . . . . ?
C4 Fe1 C14 C10 -153.95(12) . . . . ?
C3 Fe1 C14 C10 -173.1(3) . . . . ?
C1 Fe1 C14 C15 47.2(2) . . . . ?
C10 Fe1 C14 C15 119.6(2) . . . . ?
C5 Fe1 C14 C15 4.2(2) . . . . ?
C11 Fe1 C14 C15 158.3(2) . . . . ?
C2 Fe1 C14 C15 77.3(3) . . . . ?
C12 Fe1 C14 C15 -158.0(2) . . . . ?
C13 Fe1 C14 C15 -121.1(2) . . . . ?
C4 Fe1 C14 C15 -34.4(2) . . . . ?
C3 Fe1 C14 C15 -53.5(4) . . . . ?
C13 C14 C15 C16 119.1(2) . . . . ?
C10 C14 C15 C16 -57.6(3) . . . . ?
Fe1 C14 C15 C16 -147.87(16) . . . . ?
C14 C15 C16 C17 54.5(2) . . . . ?
C15 C16 C17 N18 22.5(3) . . . . ?
C10 C9 N18 C17 58.6(2) . . . . ?
C8 C9 N18 C17 -175.46(18) . . . . ?
C16 C17 N18 C9 -97.4(2) . . . . ?
