#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150210.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_7150210
loop_
_publ_author_name
'Chowdhury, Somenath'
'Mahmoud, Khaled A.'
'Schatte, Gabriele'
'Kraatz, Heinz-Bernhard'
_publ_section_title
;
 Amino acid conjugates of 1,1'-diaminoferrocene. Synthesis and chiral
 organization.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3018
_journal_page_last               3023
_journal_paper_doi               10.1039/b506178d
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C26 H38 Fe N4 O6'
_chemical_formula_sum            'C26 H38 Fe N4 O6'
_chemical_formula_weight         558.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.490(3)
_cell_length_b                   9.3390(19)
_cell_length_c                   11.036(2)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1421.3(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-05), Ortep (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR-97 (A. Altomare, G. Cascarano et al.)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2796
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack (1983), 1249 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0079P)²+1.0130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2529
_reflns_number_total             2795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506178d.txt
_cod_data_source_block           8
_cod_original_cell_volume        1421.3(5)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7150210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 1.20800(4) 0.0000 0.02425(15) Uani 1 2 d S . .
O11 O 0.18547(15) 0.9411(2) -0.0253(2) 0.0330(5) Uani 1 1 d . . .
O12 O 0.13521(14) 0.7568(2) 0.17303(19) 0.0338(5) Uani 1 1 d . . .
O13 O 0.25443(15) 0.5876(2) 0.24617(18) 0.0309(5) Uani 1 1 d . . .
N11 N 0.02026(16) 0.9333(2) -0.1425(2) 0.0220(5) Uani 1 1 d . . .
H11 H -0.0286 0.8733 -0.1809 0.026 Uiso 1 1 calc . . .
N12 N 0.18031(17) 0.6442(2) 0.0290(2) 0.0247(5) Uani 1 1 d . . .
H12 H 0.2221 0.5849 0.0225 0.030 Uiso 1 1 calc . . .
C10 C -0.0041(2) 1.0807(3) -0.1527(3) 0.0217(6) Uani 1 1 d . . .
C11 C 0.05444(18) 1.2032(4) -0.1379(2) 0.0281(5) Uani 1 1 d . . .
H11A H 0.1210 1.2032 -0.1174 0.034 Uiso 1 1 calc . . .
C12 C -0.0050(3) 1.3250(3) -0.1592(3) 0.0339(8) Uani 1 1 d . . .
H12A H 0.0149 1.4218 -0.1560 0.041 Uiso 1 1 calc . . .
C13 C -0.0987(3) 1.2787(3) -0.1861(3) 0.0312(8) Uani 1 1 d . . .
H13 H -0.1526 1.3390 -0.2040 0.037 Uiso 1 1 calc . . .
C14 C -0.0990(2) 1.1263(3) -0.1820(3) 0.0261(7) Uani 1 1 d . . .
H14 H -0.1525 1.0666 -0.1962 0.031 Uiso 1 1 calc . . .
C15 C 0.1094(2) 0.8741(3) -0.0810(2) 0.0219(6) Uani 1 1 d . . .
C16 C 0.10751(16) 0.7102(4) -0.0933(2) 0.0234(5) Uani 1 1 d . . .
H16 H 0.0420 0.6741 -0.1111 0.028 Uiso 1 1 calc R . .
C17 C 0.1270(2) 0.6701(3) -0.2125(3) 0.0384(8) Uani 1 1 d . . .
H17A H 0.1261 0.5657 -0.2216 0.046 Uiso 1 1 calc R . .
H17B H 0.1906 0.7069 -0.1962 0.046 Uiso 1 1 calc R . .
H17C H 0.0767 0.7121 -0.2964 0.046 Uiso 1 1 calc R . .
C18 C 0.1863(2) 0.6701(3) 0.1518(3) 0.0245(6) Uani 1 1 d . . .
C19 C 0.2924(2) 0.6197(4) 0.3929(3) 0.0371(8) Uani 1 1 d . . .
C110 C 0.3430(3) 0.7634(4) 0.4212(4) 0.0537(10) Uani 1 1 d . . .
H11B H 0.2953 0.8389 0.3752 0.064 Uiso 1 1 calc R . .
H11C H 0.3915 0.7629 0.3873 0.064 Uiso 1 1 calc R . .
H11D H 0.3751 0.7812 0.5195 0.064 Uiso 1 1 calc R . .
C111 C 0.2131(3) 0.6128(4) 0.4360(3) 0.0521(9) Uani 1 1 d . . .
H11E H 0.1763 0.5239 0.4022 0.063 Uiso 1 1 calc R . .
H11F H 0.1697 0.6950 0.3982 0.063 Uiso 1 1 calc R . .
H11G H 0.2419 0.6150 0.5355 0.063 Uiso 1 1 calc R . .
C112 C 0.3639(3) 0.4981(4) 0.4563(3) 0.0637(12) Uani 1 1 d . . .
H11H H 0.4125 0.5006 0.4226 0.076 Uiso 1 1 calc R . .
H11I H 0.3293 0.4065 0.4316 0.076 Uiso 1 1 calc R . .
H11J H 0.3961 0.5085 0.5555 0.076 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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
C13 Fe1 C13 142.12(19) 2 . ?
C13 Fe1 C10 138.61(14) 2 . ?
C13 Fe1 C10 68.17(13) . . ?
C13 Fe1 C10 68.17(13) 2 2 ?
C13 Fe1 C10 138.61(14) . 2 ?
C10 Fe1 C10 108.69(16) . 2 ?
C13 Fe1 C14 40.92(10) 2 2 ?
C13 Fe1 C14 176.81(15) . 2 ?
C10 Fe1 C14 108.79(12) . 2 ?
C10 Fe1 C14 40.70(13) 2 2 ?
C13 Fe1 C14 176.81(15) 2 . ?
C13 Fe1 C14 40.92(10) . . ?
C10 Fe1 C14 40.70(13) . . ?
C10 Fe1 C14 108.79(12) 2 . ?
C14 Fe1 C14 136.08(17) 2 . ?
C13 Fe1 C12 40.54(15) 2 2 ?
C13 Fe1 C12 114.35(14) . 2 ?
C10 Fe1 C12 176.71(14) . 2 ?
C10 Fe1 C12 68.03(9) 2 2 ?
C14 Fe1 C12 68.64(14) 2 2 ?
C14 Fe1 C12 139.88(14) . 2 ?
C13 Fe1 C12 114.36(14) 2 . ?
C13 Fe1 C12 40.53(15) . . ?
C10 Fe1 C12 68.03(9) . . ?
C10 Fe1 C12 176.71(14) 2 . ?
C14 Fe1 C12 139.88(14) 2 . ?
C14 Fe1 C12 68.64(14) . . ?
C12 Fe1 C12 115.24(18) 2 . ?
C13 Fe1 C11 112.51(13) 2 . ?
C13 Fe1 C11 68.36(12) . . ?
C10 Fe1 C11 40.73(13) . . ?
C10 Fe1 C11 137.10(13) 2 . ?
C14 Fe1 C11 110.12(12) 2 . ?
C14 Fe1 C11 68.88(12) . . ?
C12 Fe1 C11 141.65(14) 2 . ?
C12 Fe1 C11 40.45(13) . . ?
C13 Fe1 C11 68.36(12) 2 2 ?
C13 Fe1 C11 112.51(13) . 2 ?
C10 Fe1 C11 137.10(13) . 2 ?
C10 Fe1 C11 40.73(13) 2 2 ?
C14 Fe1 C11 68.88(12) 2 2 ?
C14 Fe1 C11 110.12(12) . 2 ?
C12 Fe1 C11 40.45(13) 2 2 ?
C12 Fe1 C11 141.65(14) . 2 ?
C11 Fe1 C11 177.5(2) . 2 ?
C18 O13 C19 120.9(2) . . ?
C15 N11 C10 127.7(2) . . ?
C15 N11 H11 116.1 . . ?
C10 N11 H11 116.1 . . ?
C18 N12 C16 122.3(2) . . ?
C18 N12 H12 118.8 . . ?
C16 N12 H12 118.8 . . ?
N11 C10 C14 121.3(3) . . ?
N11 C10 C11 129.7(3) . . ?
C14 C10 C11 109.0(3) . . ?
N11 C10 Fe1 126.39(19) . . ?
C14 C10 Fe1 69.70(18) . . ?
C11 C10 Fe1 69.99(16) . . ?
C12 C11 C10 107.2(2) . . ?
C12 C11 Fe1 69.48(16) . . ?
C10 C11 Fe1 69.29(15) . . ?
C12 C11 H11A 126.4 . . ?
C10 C11 H11A 126.4 . . ?
Fe1 C11 H11A 126.4 . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 Fe1 69.43(19) . . ?
C11 C12 Fe1 70.07(16) . . ?
C13 C12 H12A 125.7 . . ?
C11 C12 H12A 125.7 . . ?
Fe1 C12 H12A 126.3 . . ?
C12 C13 C14 108.5(3) . . ?
C12 C13 Fe1 70.03(19) . . ?
C14 C13 Fe1 69.8(2) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe1 C13 H13 126.0 . . ?
C10 C14 C13 106.8(3) . . ?
C10 C14 Fe1 69.60(18) . . ?
C13 C14 Fe1 69.3(2) . . ?
C10 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
Fe1 C14 H14 126.1 . . ?
O11 C15 N11 125.0(3) . . ?
O11 C15 C16 121.9(2) . . ?
N11 C15 C16 113.0(2) . . ?
N12 C16 C17 109.0(2) . . ?
N12 C16 C15 111.5(2) . . ?
C17 C16 C15 108.5(2) . . ?
N12 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C18 N12 124.0(3) . . ?
O12 C18 O13 125.4(3) . . ?
N12 C18 O13 110.6(2) . . ?
O13 C19 C111 111.2(3) . . ?
O13 C19 C110 108.4(3) . . ?
C111 C19 C110 113.2(3) . . ?
O13 C19 C112 101.3(2) . . ?
C111 C19 C112 110.6(3) . . ?
C110 C19 C112 111.6(3) . . ?
C19 C110 H11B 109.5 . . ?
C19 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C19 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C19 C111 H11E 109.5 . . ?
C19 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C19 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C19 C112 H11H 109.5 . . ?
C19 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C19 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
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 C13 2.033(3) 2 ?
Fe1 C13 2.033(3) . ?
Fe1 C10 2.039(3) . ?
Fe1 C10 2.039(3) 2 ?
Fe1 C14 2.041(3) 2 ?
Fe1 C14 2.041(3) . ?
Fe1 C12 2.041(3) 2 ?
Fe1 C12 2.041(3) . ?
Fe1 C11 2.048(2) . ?
Fe1 C11 2.048(2) 2 ?
O11 C15 1.224(3) . ?
O12 C18 1.228(3) . ?
O13 C18 1.338(3) . ?
O13 C19 1.480(3) . ?
N11 C15 1.349(3) . ?
N11 C10 1.419(4) . ?
N11 H11 0.8800 . ?
N12 C18 1.337(3) . ?
N12 C16 1.445(3) . ?
N12 H12 0.8800 . ?
C10 C14 1.419(5) . ?
C10 C11 1.422(4) . ?
C11 C12 1.414(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.411(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.424(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.536(4) . ?
C16 C17 1.524(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C111 1.506(5) . ?
C19 C110 1.513(4) . ?
C19 C112 1.517(5) . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
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
C15 N11 C10 C14 -160.4(3) . . . . ?
C15 N11 C10 C11 19.8(4) . . . . ?
C15 N11 C10 Fe1 -73.6(4) . . . . ?
C13 Fe1 C10 N11 60.7(3) 2 . . . ?
C13 Fe1 C10 N11 -153.1(3) . . . . ?
C10 Fe1 C10 N11 -17.2(2) 2 . . . ?
C14 Fe1 C10 N11 25.9(3) 2 . . . ?
C14 Fe1 C10 N11 -114.6(3) . . . . ?
C12 Fe1 C10 N11 163.1(3) . . . . ?
C11 Fe1 C10 N11 125.2(3) . . . . ?
C11 Fe1 C10 N11 -53.0(3) 2 . . . ?
C13 Fe1 C10 C14 175.3(2) 2 . . . ?
C13 Fe1 C10 C14 -38.50(19) . . . . ?
C10 Fe1 C10 C14 97.36(19) 2 . . . ?
C14 Fe1 C10 C14 140.46(19) 2 . . . ?
C12 Fe1 C10 C14 -82.3(2) . . . . ?
C11 Fe1 C10 C14 -120.2(3) . . . . ?
C11 Fe1 C10 C14 61.6(2) 2 . . . ?
C13 Fe1 C10 C11 -64.5(2) 2 . . . ?
C13 Fe1 C10 C11 81.74(19) . . . . ?
C10 Fe1 C10 C11 -142.4(2) 2 . . . ?
C14 Fe1 C10 C11 -99.31(18) 2 . . . ?
C14 Fe1 C10 C11 120.2(3) . . . . ?
C12 Fe1 C10 C11 37.90(16) . . . . ?
C11 Fe1 C10 C11 -178.19(16) 2 . . . ?
N11 C10 C11 C12 179.4(3) . . . . ?
C14 C10 C11 C12 -0.4(3) . . . . ?
Fe1 C10 C11 C12 -59.40(17) . . . . ?
N11 C10 C11 Fe1 -121.2(3) . . . . ?
C14 C10 C11 Fe1 59.0(2) . . . . ?
C13 Fe1 C11 C12 -101.6(2) 2 . . . ?
C13 Fe1 C11 C12 37.4(2) . . . . ?
C10 Fe1 C11 C12 118.6(2) . . . . ?
C10 Fe1 C11 C12 176.7(2) 2 . . . ?
C14 Fe1 C11 C12 -145.65(19) 2 . . . ?
C14 Fe1 C11 C12 81.4(2) . . . . ?
C12 Fe1 C11 C12 -65.0(3) 2 . . . ?
C13 Fe1 C11 C10 139.76(17) 2 . . . ?
C13 Fe1 C11 C10 -81.24(19) . . . . ?
C10 Fe1 C11 C10 58.1(3) 2 . . . ?
C14 Fe1 C11 C10 95.76(18) 2 . . . ?
C14 Fe1 C11 C10 -37.15(18) . . . . ?
C12 Fe1 C11 C10 176.4(3) 2 . . . ?
C12 Fe1 C11 C10 -118.6(2) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
Fe1 C11 C12 C13 -59.0(2) . . . . ?
C10 C11 C12 Fe1 59.27(16) . . . . ?
C13 Fe1 C12 C13 -143.5(2) 2 . . . ?
C14 Fe1 C12 C13 175.1(2) 2 . . . ?
C14 Fe1 C12 C13 37.7(2) . . . . ?
C12 Fe1 C12 C13 -98.6(2) 2 . . . ?
C11 Fe1 C12 C13 119.8(3) . . . . ?
C11 Fe1 C12 C13 -58.1(3) 2 . . . ?
C13 Fe1 C12 C11 96.7(2) 2 . . . ?
C13 Fe1 C12 C11 -119.8(3) . . . . ?
C14 Fe1 C12 C11 55.3(3) 2 . . . ?
C14 Fe1 C12 C11 -82.1(2) . . . . ?
C12 Fe1 C12 C11 141.6(2) 2 . . . ?
C11 Fe1 C12 C11 -177.90(18) 2 . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
Fe1 C12 C13 C14 -59.4(3) . . . . ?
C11 C12 C13 Fe1 59.4(2) . . . . ?
C10 Fe1 C13 C12 -81.28(19) . . . . ?
C10 Fe1 C13 C12 -175.2(2) 2 . . . ?
C14 Fe1 C13 C12 -119.6(3) . . . . ?
C12 Fe1 C13 C12 101.0(3) 2 . . . ?
C11 Fe1 C13 C12 -37.3(2) . . . . ?
C11 Fe1 C13 C12 145.2(2) 2 . . . ?
C13 Fe1 C13 C14 -178.4(3) 2 . . . ?
C10 Fe1 C13 C14 38.3(2) . . . . ?
C10 Fe1 C13 C14 -55.6(3) 2 . . . ?
C12 Fe1 C13 C14 -139.4(2) 2 . . . ?
C12 Fe1 C13 C14 119.6(3) . . . . ?
C11 Fe1 C13 C14 82.3(2) . . . . ?
C11 Fe1 C13 C14 -95.2(2) 2 . . . ?
N11 C10 C14 C13 -179.4(3) . . . . ?
C11 C10 C14 C13 0.4(4) . . . . ?
Fe1 C10 C14 C13 59.5(3) . . . . ?
N11 C10 C14 Fe1 121.0(3) . . . . ?
C11 C10 C14 Fe1 -59.14(19) . . . . ?
C12 C13 C14 C10 -0.2(4) . . . . ?
Fe1 C13 C14 C10 -59.8(2) . . . . ?
C12 C13 C14 Fe1 59.5(2) . . . . ?
C13 Fe1 C14 C10 118.1(3) . . . . ?
C10 Fe1 C14 C10 -97.1(2) 2 . . . ?
C14 Fe1 C14 C10 -60.33(16) 2 . . . ?
C12 Fe1 C14 C10 -175.0(2) 2 . . . ?
C12 Fe1 C14 C10 80.72(18) . . . . ?
C11 Fe1 C14 C10 37.17(19) . . . . ?
C11 Fe1 C14 C10 -140.39(19) 2 . . . ?
C10 Fe1 C14 C13 -118.1(3) . . . . ?
C10 Fe1 C14 C13 144.8(2) 2 . . . ?
C14 Fe1 C14 C13 -178.4(3) 2 . . . ?
C12 Fe1 C14 C13 66.9(3) 2 . . . ?
C12 Fe1 C14 C13 -37.4(2) . . . . ?
C11 Fe1 C14 C13 -80.9(2) . . . . ?
C11 Fe1 C14 C13 101.5(2) 2 . . . ?
C10 N11 C15 O11 -1.8(4) . . . . ?
C10 N11 C15 C16 -178.8(2) . . . . ?
C18 N12 C16 C17 174.3(3) . . . . ?
C18 N12 C16 C15 54.5(3) . . . . ?
O11 C15 C16 N12 39.6(3) . . . . ?
N11 C15 C16 N12 -143.3(2) . . . . ?
O11 C15 C16 C17 -80.5(3) . . . . ?
N11 C15 C16 C17 96.7(3) . . . . ?
C16 N12 C18 O12 -4.2(4) . . . . ?
C16 N12 C18 O13 175.0(2) . . . . ?
C19 O13 C18 O12 -16.1(4) . . . . ?
C19 O13 C18 N12 164.7(2) . . . . ?
C18 O13 C19 C111 61.4(4) . . . . ?
C18 O13 C19 C110 -63.6(3) . . . . ?
C18 O13 C19 C112 178.9(3) . . . . ?
