#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016026.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_7016026
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            'C22 H29 Fe N O2'
_chemical_formula_weight         395.31
_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                111.070(1)
_cell_angle_beta                 99.023(1)
_cell_angle_gamma                94.053(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7521(2)
_cell_length_b                   9.9436(2)
_cell_length_c                   10.8684(3)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     962.01(4)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8318
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+1.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                4042
_reflns_number_total             4473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01839b.txt
_cod_data_source_block           erk5487
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016026
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.67065(4) 0.58902(4) 0.85827(4) 0.03470(12) Uani 1 1 d . . .
C1 C 0.8700(3) 0.5464(3) 0.8897(3) 0.0358(5) Uani 1 1 d . . .
C2 C 0.7744(3) 0.4139(3) 0.8366(3) 0.0432(6) Uani 1 1 d . . .
H2 H 0.7745 0.3353 0.7562 0.052 Uiso 1 1 calc R . .
C3 C 0.6794(3) 0.4198(3) 0.9244(3) 0.0468(7) Uani 1 1 d . . .
H3 H 0.6051 0.3477 0.9120 0.056 Uiso 1 1 calc R . .
C4 C 0.7178(3) 0.5555(3) 1.0345(3) 0.0437(6) Uani 1 1 d . . .
H4 H 0.6734 0.5889 1.1086 0.052 Uiso 1 1 calc R . .
C5 C 0.8344(3) 0.6317(3) 1.0135(3) 0.0384(6) Uani 1 1 d . . .
H5 H 0.8809 0.7240 1.0721 0.046 Uiso 1 1 calc R . .
C6 C 0.9822(3) 0.5933(3) 0.8269(3) 0.0406(6) Uani 1 1 d . . .
H6 H 1.0717 0.6108 0.8912 0.049 Uiso 1 1 calc R . .
C7 C 0.9997(4) 0.4763(4) 0.6961(3) 0.0598(9) Uani 1 1 d . . .
H7A H 1.0219 0.3898 0.7124 0.090 Uiso 1 1 calc R . .
H7B H 1.0752 0.5118 0.6624 0.090 Uiso 1 1 calc R . .
H7C H 0.9133 0.4527 0.6302 0.090 Uiso 1 1 calc R . .
C8 C 0.9636(3) 0.7399(3) 0.8105(3) 0.0371(5) Uani 1 1 d . . .
H8A H 0.9565 0.8123 0.8978 0.045 Uiso 1 1 calc R . .
H8B H 1.0476 0.7730 0.7847 0.045 Uiso 1 1 calc R . .
C9 C 0.8338(3) 0.7336(3) 0.7055(2) 0.0332(5) Uani 1 1 d . . .
H9 H 0.8402 0.6555 0.6197 0.040 Uiso 1 1 calc R . .
C10 C 0.6952(3) 0.6984(3) 0.7386(2) 0.0338(5) Uani 1 1 d . . .
C11 C 0.5961(3) 0.5695(3) 0.6663(3) 0.0443(6) Uani 1 1 d . . .
H11 H 0.6045 0.4934 0.5870 0.053 Uiso 1 1 calc R . .
C12 C 0.4832(3) 0.5768(4) 0.7352(3) 0.0531(8) Uani 1 1 d . . .
H12 H 0.4045 0.5058 0.7106 0.064 Uiso 1 1 calc R . .
C13 C 0.5102(3) 0.7105(3) 0.8481(3) 0.0481(7) Uani 1 1 d . . .
H13 H 0.4517 0.7431 0.9108 0.058 Uiso 1 1 calc R . .
C14 C 0.6407(3) 0.7872(3) 0.8505(3) 0.0358(5) Uani 1 1 d . . .
C15 C 0.7054(3) 0.9381(3) 0.9463(3) 0.0389(6) Uani 1 1 d . . .
H15A H 0.7934 0.9322 1.0006 0.047 Uiso 1 1 calc R . .
H15B H 0.6420 0.9792 1.0074 0.047 Uiso 1 1 calc R . .
C16 C 0.7352(3) 1.0400(3) 0.8728(3) 0.0377(5) Uani 1 1 d . . .
H16A H 0.6495 1.0343 0.8094 0.045 Uiso 1 1 calc R . .
H16B H 0.7563 1.1401 0.9391 0.045 Uiso 1 1 calc R . .
C17 C 0.8542(3) 1.0097(3) 0.7960(2) 0.0341(5) Uani 1 1 d . . .
H17A H 0.8707 1.0886 0.7638 0.041 Uiso 1 1 calc R . .
H17B H 0.9393 1.0132 0.8591 0.041 Uiso 1 1 calc R . .
N18 N 0.8342(2) 0.8713(2) 0.68112(19) 0.0329(4) Uani 1 1 d . . .
C19 C 0.7810(3) 0.8562(3) 0.5523(2) 0.0341(5) Uani 1 1 d . . .
O19 O 0.7602(2) 0.7410(2) 0.45726(19) 0.0501(5) Uani 1 1 d . . .
O20 O 0.7572(2) 0.98536(19) 0.54350(17) 0.0368(4) Uani 1 1 d . . .
C21 C 0.7239(3) 0.9936(3) 0.4094(3) 0.0407(6) Uani 1 1 d . . .
C22 C 0.8439(3) 0.9520(5) 0.3368(3) 0.0613(9) Uani 1 1 d . . .
H22A H 0.9302 1.0123 0.3923 0.092 Uiso 1 1 calc R . .
H22B H 0.8256 0.9664 0.2524 0.092 Uiso 1 1 calc R . .
H22C H 0.8528 0.8505 0.3191 0.092 Uiso 1 1 calc R . .
C23 C 0.5890(3) 0.8971(4) 0.3274(3) 0.0587(8) Uani 1 1 d . . .
H23A H 0.5988 0.7967 0.3141 0.088 Uiso 1 1 calc R . .
H23B H 0.5687 0.9063 0.2407 0.088 Uiso 1 1 calc R . .
H23C H 0.5129 0.9262 0.3746 0.088 Uiso 1 1 calc R . .
C24 C 0.7062(6) 1.1510(4) 0.4419(4) 0.0862(15) Uani 1 1 d . . .
H24A H 0.6408 1.1781 0.5024 0.129 Uiso 1 1 calc R . .
H24B H 0.6704 1.1653 0.3597 0.129 Uiso 1 1 calc R . .
H24C H 0.7962 1.2112 0.4846 0.129 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'
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'
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
C10 Fe C1 97.53(10) . . ?
C10 Fe C5 114.39(11) . . ?
C1 Fe C5 41.05(10) . . ?
C10 Fe C11 41.64(10) . . ?
C1 Fe C11 113.78(12) . . ?
C5 Fe C11 149.86(12) . . ?
C10 Fe C2 117.82(11) . . ?
C1 Fe C2 41.31(11) . . ?
C5 Fe C2 68.27(11) . . ?
C11 Fe C2 104.00(12) . . ?
C10 Fe C14 41.33(10) . . ?
C1 Fe C14 117.81(10) . . ?
C5 Fe C14 104.96(11) . . ?
C11 Fe C14 69.26(11) . . ?
C2 Fe C14 155.07(11) . . ?
C10 Fe C4 153.03(12) . . ?
C1 Fe C4 69.16(11) . . ?
C5 Fe C4 40.61(11) . . ?
C11 Fe C4 165.12(12) . . ?
C2 Fe C4 68.04(11) . . ?
C14 Fe C4 123.30(11) . . ?
C10 Fe C3 157.41(12) . . ?
C1 Fe C3 69.57(11) . . ?
C5 Fe C3 68.49(11) . . ?
C11 Fe C3 125.43(12) . . ?
C2 Fe C3 40.64(12) . . ?
C14 Fe C3 161.22(12) . . ?
C4 Fe C3 40.53(12) . . ?
C10 Fe C12 69.30(11) . . ?
C1 Fe C12 152.26(13) . . ?
C5 Fe C12 166.64(13) . . ?
C11 Fe C12 40.56(13) . . ?
C2 Fe C12 122.41(13) . . ?
C14 Fe C12 68.79(11) . . ?
C4 Fe C12 132.24(12) . . ?
C3 Fe C12 113.46(12) . . ?
C10 Fe C13 68.98(11) . . ?
C1 Fe C13 157.91(12) . . ?
C5 Fe C13 127.42(12) . . ?
C11 Fe C13 68.25(13) . . ?
C2 Fe C13 160.60(13) . . ?
C14 Fe C13 40.78(11) . . ?
C4 Fe C13 114.96(12) . . ?
C3 Fe C13 128.64(12) . . ?
C12 Fe C13 40.39(13) . . ?
C5 C1 C2 106.2(2) . . ?
C5 C1 C6 125.4(2) . . ?
C2 C1 C6 128.3(2) . . ?
C5 C1 Fe 69.79(15) . . ?
C2 C1 Fe 69.82(15) . . ?
C6 C1 Fe 122.83(16) . . ?
C3 C2 C1 109.4(2) . . ?
C3 C2 Fe 70.47(16) . . ?
C1 C2 Fe 68.87(14) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe C2 H2 126.9 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 Fe 68.89(14) . . ?
C4 C3 Fe 69.46(15) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
Fe C3 H3 126.7 . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 Fe 69.01(14) . . ?
C3 C4 Fe 70.01(15) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 109.1(2) . . ?
C4 C5 Fe 70.38(15) . . ?
C1 C5 Fe 69.15(14) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe C5 H5 126.6 . . ?
C1 C6 C7 113.4(3) . . ?
C1 C6 C8 112.5(2) . . ?
C7 C6 C8 111.7(2) . . ?
C1 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
C8 C6 H6 106.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 114.6(2) . . ?
C9 C8 H8A 108.6 . . ?
C6 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C6 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N18 C9 C10 108.69(19) . . ?
N18 C9 C8 111.4(2) . . ?
C10 C9 C8 114.9(2) . . ?
N18 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
C8 C9 H9 107.2 . . ?
C14 C10 C11 108.0(2) . . ?
C14 C10 C9 125.5(2) . . ?
C11 C10 C9 126.4(2) . . ?
C14 C10 Fe 70.82(14) . . ?
C11 C10 Fe 70.31(14) . . ?
C9 C10 Fe 123.41(16) . . ?
C12 C11 C10 108.1(3) . . ?
C12 C11 Fe 70.62(16) . . ?
C10 C11 Fe 68.05(14) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Fe C11 H11 126.9 . . ?
C11 C12 C13 107.9(3) . . ?
C11 C12 Fe 68.83(15) . . ?
C13 C12 Fe 69.82(16) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Fe C12 H12 126.9 . . ?
C12 C13 C14 108.8(3) . . ?
C12 C13 Fe 69.79(16) . . ?
C14 C13 Fe 69.05(14) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
Fe C13 H13 127.1 . . ?
C10 C14 C13 107.2(2) . . ?
C10 C14 C15 125.6(2) . . ?
C13 C14 C15 127.1(2) . . ?
C10 C14 Fe 67.85(13) . . ?
C13 C14 Fe 70.17(15) . . ?
C15 C14 Fe 130.34(17) . . ?
C14 C15 C16 112.3(2) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 116.0(2) . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
N18 C17 C16 116.5(2) . . ?
N18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
N18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C19 N18 C17 123.4(2) . . ?
C19 N18 C9 115.33(19) . . ?
C17 N18 C9 119.17(18) . . ?
O19 C19 O20 124.4(2) . . ?
O19 C19 N18 123.7(2) . . ?
O20 C19 N18 111.9(2) . . ?
C19 O20 C21 118.99(19) . . ?
O20 C21 C24 102.9(2) . . ?
O20 C21 C23 111.3(2) . . ?
C24 C21 C23 110.2(3) . . ?
O20 C21 C22 109.7(2) . . ?
C24 C21 C22 112.0(3) . . ?
C23 C21 C22 110.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Fe C10 2.002(2) . ?
Fe C1 2.022(3) . ?
Fe C5 2.030(3) . ?
Fe C11 2.033(3) . ?
Fe C2 2.035(3) . ?
Fe C14 2.042(2) . ?
Fe C4 2.048(3) . ?
Fe C3 2.055(3) . ?
Fe C12 2.056(3) . ?
Fe C13 2.057(3) . ?
C1 C5 1.421(4) . ?
C1 C2 1.431(4) . ?
C1 C6 1.507(4) . ?
C2 C3 1.420(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.415(4) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.523(4) . ?
C6 C8 1.549(3) . ?
C6 H6 0.9900 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.547(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N18 1.485(3) . ?
C9 C10 1.502(4) . ?
C9 H9 0.9900 . ?
C10 C14 1.428(4) . ?
C10 C11 1.434(4) . ?
C11 C12 1.417(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.420(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.428(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.507(4) . ?
C15 C16 1.537(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.519(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 N18 1.463(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
N18 C19 1.364(3) . ?
C19 O19 1.213(3) . ?
C19 O20 1.355(3) . ?
O20 C21 1.476(3) . ?
C21 C24 1.505(4) . ?
C21 C23 1.512(4) . ?
C21 C22 1.512(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
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 Fe C1 C5 118.85(16) . . . . ?
C11 Fe C1 C5 158.89(15) . . . . ?
C2 Fe C1 C5 -116.9(2) . . . . ?
C14 Fe C1 C5 80.73(17) . . . . ?
C4 Fe C1 C5 -36.88(16) . . . . ?
C3 Fe C1 C5 -80.32(17) . . . . ?
C12 Fe C1 C5 177.9(2) . . . . ?
C13 Fe C1 C5 68.4(3) . . . . ?
C10 Fe C1 C2 -124.24(16) . . . . ?
C5 Fe C1 C2 116.9(2) . . . . ?
C11 Fe C1 C2 -84.20(17) . . . . ?
C14 Fe C1 C2 -162.36(15) . . . . ?
C4 Fe C1 C2 80.03(17) . . . . ?
C3 Fe C1 C2 36.59(16) . . . . ?
C12 Fe C1 C2 -65.2(3) . . . . ?
C13 Fe C1 C2 -174.7(3) . . . . ?
C10 Fe C1 C6 -1.0(2) . . . . ?
C5 Fe C1 C6 -119.9(3) . . . . ?
C11 Fe C1 C6 39.0(2) . . . . ?
C2 Fe C1 C6 123.2(3) . . . . ?
C14 Fe C1 C6 -39.1(2) . . . . ?
C4 Fe C1 C6 -156.7(2) . . . . ?
C3 Fe C1 C6 159.8(2) . . . . ?
C12 Fe C1 C6 58.0(3) . . . . ?
C13 Fe C1 C6 -51.5(4) . . . . ?
C5 C1 C2 C3 1.7(3) . . . . ?
C6 C1 C2 C3 -175.4(2) . . . . ?
Fe C1 C2 C3 -58.96(19) . . . . ?
C5 C1 C2 Fe 60.64(16) . . . . ?
C6 C1 C2 Fe -116.5(2) . . . . ?
C10 Fe C2 C3 -171.15(16) . . . . ?
C1 Fe C2 C3 120.9(2) . . . . ?
C5 Fe C2 C3 81.85(18) . . . . ?
C11 Fe C2 C3 -128.82(18) . . . . ?
C14 Fe C2 C3 160.4(2) . . . . ?
C4 Fe C2 C3 37.95(17) . . . . ?
C12 Fe C2 C3 -89.1(2) . . . . ?
C13 Fe C2 C3 -65.0(4) . . . . ?
C10 Fe C2 C1 67.92(18) . . . . ?
C5 Fe C2 C1 -39.08(15) . . . . ?
C11 Fe C2 C1 110.24(16) . . . . ?
C14 Fe C2 C1 39.5(3) . . . . ?
C4 Fe C2 C1 -82.99(17) . . . . ?
C3 Fe C2 C1 -120.9(2) . . . . ?
C12 Fe C2 C1 149.96(16) . . . . ?
C13 Fe C2 C1 174.0(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
Fe C2 C3 C4 -59.26(18) . . . . ?
C1 C2 C3 Fe 57.99(17) . . . . ?
C10 Fe C3 C2 20.8(4) . . . . ?
C1 Fe C3 C2 -37.17(17) . . . . ?
C5 Fe C3 C2 -81.27(18) . . . . ?
C11 Fe C3 C2 68.1(2) . . . . ?
C14 Fe C3 C2 -154.0(3) . . . . ?
C4 Fe C3 C2 -118.6(3) . . . . ?
C12 Fe C3 C2 113.0(2) . . . . ?
C13 Fe C3 C2 157.32(19) . . . . ?
C10 Fe C3 C4 139.4(3) . . . . ?
C1 Fe C3 C4 81.46(18) . . . . ?
C5 Fe C3 C4 37.36(17) . . . . ?
C11 Fe C3 C4 -173.28(17) . . . . ?
C2 Fe C3 C4 118.6(3) . . . . ?
C14 Fe C3 C4 -35.4(4) . . . . ?
C12 Fe C3 C4 -128.33(19) . . . . ?
C13 Fe C3 C4 -84.0(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
Fe C3 C4 C5 -58.55(18) . . . . ?
C2 C3 C4 Fe 58.89(18) . . . . ?
C10 Fe C4 C5 -26.7(3) . . . . ?
C1 Fe C4 C5 37.27(15) . . . . ?
C11 Fe C4 C5 141.6(4) . . . . ?
C2 Fe C4 C5 81.78(17) . . . . ?
C14 Fe C4 C5 -73.04(19) . . . . ?
C3 Fe C4 C5 119.8(2) . . . . ?
C12 Fe C4 C5 -163.73(18) . . . . ?
C13 Fe C4 C5 -119.13(17) . . . . ?
C10 Fe C4 C3 -146.5(2) . . . . ?
C1 Fe C4 C3 -82.56(18) . . . . ?
C5 Fe C4 C3 -119.8(2) . . . . ?
C11 Fe C4 C3 21.8(5) . . . . ?
C2 Fe C4 C3 -38.05(18) . . . . ?
C14 Fe C4 C3 167.12(17) . . . . ?
C12 Fe C4 C3 76.4(2) . . . . ?
C13 Fe C4 C3 121.03(19) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
Fe C4 C5 C1 -58.46(17) . . . . ?
C3 C4 C5 Fe 59.16(18) . . . . ?
C2 C1 C5 C4 -1.5(3) . . . . ?
C6 C1 C5 C4 175.8(2) . . . . ?
Fe C1 C5 C4 59.21(18) . . . . ?
C2 C1 C5 Fe -60.66(17) . . . . ?
C6 C1 C5 Fe 116.6(2) . . . . ?
C10 Fe C5 C4 167.07(16) . . . . ?
C1 Fe C5 C4 -120.5(2) . . . . ?
C11 Fe C5 C4 -161.5(2) . . . . ?
C2 Fe C5 C4 -81.16(18) . . . . ?
C14 Fe C5 C4 124.16(16) . . . . ?
C3 Fe C5 C4 -37.29(17) . . . . ?
C12 Fe C5 C4 63.8(5) . . . . ?
C13 Fe C5 C4 85.64(19) . . . . ?
C10 Fe C5 C1 -72.45(17) . . . . ?
C11 Fe C5 C1 -41.0(3) . . . . ?
C2 Fe C5 C1 39.32(15) . . . . ?
C14 Fe C5 C1 -115.37(15) . . . . ?
C4 Fe C5 C1 120.5(2) . . . . ?
C3 Fe C5 C1 83.19(17) . . . . ?
C12 Fe C5 C1 -175.7(4) . . . . ?
C13 Fe C5 C1 -153.89(15) . . . . ?
C5 C1 C6 C7 178.0(2) . . . . ?
C2 C1 C6 C7 -5.4(4) . . . . ?
Fe C1 C6 C7 -94.6(3) . . . . ?
C5 C1 C6 C8 -54.0(3) . . . . ?
C2 C1 C6 C8 122.6(3) . . . . ?
Fe C1 C6 C8 33.4(3) . . . . ?
C1 C6 C8 C9 -68.4(3) . . . . ?
C7 C6 C8 C9 60.6(3) . . . . ?
C6 C8 C9 N18 -171.8(2) . . . . ?
C6 C8 C9 C10 64.1(3) . . . . ?
N18 C9 C10 C14 -60.9(3) . . . . ?
C8 C9 C10 C14 64.6(3) . . . . ?
N18 C9 C10 C11 120.6(2) . . . . ?
C8 C9 C10 C11 -113.8(3) . . . . ?
N18 C9 C10 Fe -150.23(17) . . . . ?
C8 C9 C10 Fe -24.7(3) . . . . ?
C1 Fe C10 C14 -124.22(15) . . . . ?
C5 Fe C10 C14 -85.05(16) . . . . ?
C11 Fe C10 C14 118.2(2) . . . . ?
C2 Fe C10 C14 -162.32(15) . . . . ?
C4 Fe C10 C14 -66.3(3) . . . . ?
C3 Fe C10 C14 -177.4(3) . . . . ?
C12 Fe C10 C14 81.04(18) . . . . ?
C13 Fe C10 C14 37.67(16) . . . . ?
C1 Fe C10 C11 117.62(18) . . . . ?
C5 Fe C10 C11 156.79(17) . . . . ?
C2 Fe C10 C11 79.52(19) . . . . ?
C14 Fe C10 C11 -118.2(2) . . . . ?
C4 Fe C10 C11 175.5(2) . . . . ?
C3 Fe C10 C11 64.4(3) . . . . ?
C12 Fe C10 C11 -37.12(19) . . . . ?
C13 Fe C10 C11 -80.49(19) . . . . ?
C1 Fe C10 C9 -3.7(2) . . . . ?
C5 Fe C10 C9 35.5(2) . . . . ?
C11 Fe C10 C9 -121.3(3) . . . . ?
C2 Fe C10 C9 -41.8(2) . . . . ?
C14 Fe C10 C9 120.5(3) . . . . ?
C4 Fe C10 C9 54.2(3) . . . . ?
C3 Fe C10 C9 -56.9(4) . . . . ?
C12 Fe C10 C9 -158.4(2) . . . . ?
C13 Fe C10 C9 158.2(2) . . . . ?
C14 C10 C11 C12 -1.6(3) . . . . ?
C9 C10 C11 C12 177.0(2) . . . . ?
Fe C10 C11 C12 59.49(18) . . . . ?
C14 C10 C11 Fe -61.11(16) . . . . ?
C9 C10 C11 Fe 117.6(2) . . . . ?
C10 Fe C11 C12 -119.7(2) . . . . ?
C1 Fe C11 C12 166.54(17) . . . . ?
C5 Fe C11 C12 -165.4(2) . . . . ?
C2 Fe C11 C12 123.94(19) . . . . ?
C14 Fe C11 C12 -81.24(19) . . . . ?
C4 Fe C11 C12 68.2(5) . . . . ?
C3 Fe C11 C12 85.4(2) . . . . ?
C13 Fe C11 C12 -37.35(18) . . . . ?
C1 Fe C11 C10 -73.73(18) . . . . ?
C5 Fe C11 C10 -45.6(3) . . . . ?
C2 Fe C11 C10 -116.32(17) . . . . ?
C14 Fe C11 C10 38.50(15) . . . . ?
C4 Fe C11 C10 -172.1(4) . . . . ?
C3 Fe C11 C10 -154.84(16) . . . . ?
C12 Fe C11 C10 119.7(2) . . . . ?
C13 Fe C11 C10 82.39(17) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
Fe C11 C12 C13 59.06(19) . . . . ?
C10 C11 C12 Fe -57.89(17) . . . . ?
C10 Fe C12 C11 38.08(16) . . . . ?
C1 Fe C12 C11 -27.2(3) . . . . ?
C5 Fe C12 C11 146.7(4) . . . . ?
C2 Fe C12 C11 -72.5(2) . . . . ?
C14 Fe C12 C11 82.48(17) . . . . ?
C4 Fe C12 C11 -161.21(17) . . . . ?
C3 Fe C12 C11 -117.69(18) . . . . ?
C13 Fe C12 C11 119.6(2) . . . . ?
C10 Fe C12 C13 -81.52(17) . . . . ?
C1 Fe C12 C13 -146.8(2) . . . . ?
C5 Fe C12 C13 27.1(5) . . . . ?
C11 Fe C12 C13 -119.6(2) . . . . ?
C2 Fe C12 C13 167.93(16) . . . . ?
C14 Fe C12 C13 -37.12(16) . . . . ?
C4 Fe C12 C13 79.2(2) . . . . ?
C3 Fe C12 C13 122.71(18) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
Fe C12 C13 C14 58.17(18) . . . . ?
C11 C12 C13 Fe -58.44(18) . . . . ?
C10 Fe C13 C12 82.36(18) . . . . ?
C1 Fe C13 C12 137.4(3) . . . . ?
C5 Fe C13 C12 -172.38(16) . . . . ?
C11 Fe C13 C12 37.49(17) . . . . ?
C2 Fe C13 C12 -32.1(4) . . . . ?
C14 Fe C13 C12 120.5(2) . . . . ?
C4 Fe C13 C12 -126.67(18) . . . . ?
C3 Fe C13 C12 -81.2(2) . . . . ?
C10 Fe C13 C14 -38.16(16) . . . . ?
C1 Fe C13 C14 16.9(4) . . . . ?
C5 Fe C13 C14 67.1(2) . . . . ?
C11 Fe C13 C14 -83.03(18) . . . . ?
C2 Fe C13 C14 -152.6(3) . . . . ?
C4 Fe C13 C14 112.80(18) . . . . ?
C3 Fe C13 C14 158.27(17) . . . . ?
C12 Fe C13 C14 -120.5(2) . . . . ?
C11 C10 C14 C13 1.4(3) . . . . ?
C9 C10 C14 C13 -177.2(2) . . . . ?
Fe C10 C14 C13 -59.35(17) . . . . ?
C11 C10 C14 C15 -174.6(2) . . . . ?
C9 C10 C14 C15 6.7(4) . . . . ?
Fe C10 C14 C15 124.6(2) . . . . ?
C11 C10 C14 Fe 60.79(16) . . . . ?
C9 C10 C14 Fe -117.9(2) . . . . ?
C12 C13 C14 C10 -0.7(3) . . . . ?
Fe C13 C14 C10 57.89(16) . . . . ?
C12 C13 C14 C15 175.2(2) . . . . ?
Fe C13 C14 C15 -126.2(2) . . . . ?
C12 C13 C14 Fe -58.62(18) . . . . ?
C1 Fe C14 C10 67.94(17) . . . . ?
C5 Fe C14 C10 110.08(16) . . . . ?
C11 Fe C14 C10 -38.78(16) . . . . ?
C2 Fe C14 C10 39.6(3) . . . . ?
C4 Fe C14 C10 150.20(16) . . . . ?
C3 Fe C14 C10 176.9(3) . . . . ?
C12 Fe C14 C10 -82.36(17) . . . . ?
C13 Fe C14 C10 -119.1(2) . . . . ?
C10 Fe C14 C13 119.1(2) . . . . ?
C1 Fe C14 C13 -172.92(17) . . . . ?
C5 Fe C14 C13 -130.78(18) . . . . ?
C11 Fe C14 C13 80.36(19) . . . . ?
C2 Fe C14 C13 158.7(3) . . . . ?
C4 Fe C14 C13 -90.7(2) . . . . ?
C3 Fe C14 C13 -63.9(4) . . . . ?
C12 Fe C14 C13 36.78(19) . . . . ?
C10 Fe C14 C15 -118.6(3) . . . . ?
C1 Fe C14 C15 -50.6(3) . . . . ?
C5 Fe C14 C15 -8.5(3) . . . . ?
C11 Fe C14 C15 -157.4(3) . . . . ?
C2 Fe C14 C15 -79.0(4) . . . . ?
C4 Fe C14 C15 31.6(3) . . . . ?
C3 Fe C14 C15 58.4(5) . . . . ?
C12 Fe C14 C15 159.1(3) . . . . ?
C13 Fe C14 C15 122.3(3) . . . . ?
C10 C14 C15 C16 52.4(3) . . . . ?
C13 C14 C15 C16 -122.9(3) . . . . ?
Fe C14 C15 C16 142.4(2) . . . . ?
C14 C15 C16 C17 -70.9(3) . . . . ?
C15 C16 C17 N18 65.2(3) . . . . ?
C16 C17 N18 C19 93.4(3) . . . . ?
C16 C17 N18 C9 -69.3(3) . . . . ?
C10 C9 N18 C19 -87.4(2) . . . . ?
C8 C9 N18 C19 145.0(2) . . . . ?
C10 C9 N18 C17 76.7(3) . . . . ?
C8 C9 N18 C17 -50.8(3) . . . . ?
C17 N18 C19 O19 -177.7(2) . . . . ?
C9 N18 C19 O19 -14.3(4) . . . . ?
C17 N18 C19 O20 3.6(3) . . . . ?
C9 N18 C19 O20 166.9(2) . . . . ?
O19 C19 O20 C21 -9.6(4) . . . . ?
N18 C19 O20 C21 169.2(2) . . . . ?
C19 O20 C21 C24 -179.6(3) . . . . ?
C19 O20 C21 C23 62.4(3) . . . . ?
C19 O20 C21 C22 -60.2(3) . . . . ?
