#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/40/7014046.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_7014046
loop_
_publ_author_name
'Bernhardt, Paul V.'
'Creevey, Nicole L.'
_publ_section_title
;
 Electrochemical anion recognition with ferrocene functionalised
 macrocycles.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              914
_journal_page_last               920
_journal_paper_doi               10.1039/b400538d
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H37 Fe1 N5'
_chemical_formula_structural     'C22 H37 FE N5'
_chemical_formula_sum            'C22 H37 Fe N5'
_chemical_formula_weight         427.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2003-11-05T16:27:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.763(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8560(10)
_cell_length_b                   9.1701(7)
_cell_length_c                   31.549(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      11.331
_cell_measurement_theta_min      14.253
_cell_measurement_wavelength     0.71073
_cell_volume                     4533.7(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.00041
_diffrn_orient_matrix_UB_12      -0.41992E-1
_diffrn_orient_matrix_UB_13      0.29241E-1
_diffrn_orient_matrix_UB_21      0.17605E-1
_diffrn_orient_matrix_UB_22      0.96867E-1
_diffrn_orient_matrix_UB_23      0.13033E-1
_diffrn_orient_matrix_UB_31      -0.61317E-1
_diffrn_orient_matrix_UB_32      0.27455E-1
_diffrn_orient_matrix_UB_33      -0.1144E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4133
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.57
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.7974
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+2.3321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                2396
_reflns_number_total             3977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400538d.txt
_cod_data_source_block           1908nc4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014046
_exptl_absorpt_factor_mur        0.136
_exptl_absorpt_correction_t_ave  0.837
_diffrn_standards_decay_corr_max 1.145
_diffrn_standards_decay_corr_min 0.946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.4807(3) 0.1850(4) 0.13781(12) 0.0437(9) Uani 1 1 d . . .
C2 C 0.5650(2) 0.2577(4) 0.13121(13) 0.0454(10) Uani 1 1 d . . .
H2A H 0.6062 0.2454 0.157 0.054 Uiso 1 1 calc R . .
H2B H 0.5872 0.2088 0.108 0.054 Uiso 1 1 calc R . .
C3 C 0.6323(2) 0.4837(5) 0.11233(13) 0.0463(10) Uani 1 1 d . . .
H3A H 0.6561 0.43 0.0904 0.056 Uiso 1 1 calc R . .
H3B H 0.6746 0.4861 0.138 0.056 Uiso 1 1 calc R . .
C4 C 0.6107(2) 0.6376(5) 0.09701(13) 0.0478(10) Uani 1 1 d . . .
H4A H 0.5874 0.6911 0.1191 0.057 Uiso 1 1 calc R . .
H4B H 0.6622 0.687 0.0917 0.057 Uiso 1 1 calc R . .
C5 C 0.5188(3) 0.7784(5) 0.04289(14) 0.0583(11) Uani 1 1 d . . .
H5A H 0.5668 0.8366 0.037 0.07 Uiso 1 1 calc R . .
H5B H 0.4936 0.8271 0.0652 0.07 Uiso 1 1 calc R . .
C6 C 0.4532(3) 0.7693(5) 0.00259(14) 0.0591(12) Uani 1 1 d . . .
H6A H 0.4422 0.8671 -0.0087 0.071 Uiso 1 1 calc R . .
H6B H 0.4774 0.7135 -0.0188 0.071 Uiso 1 1 calc R . .
C7 C 0.3691(3) 0.7009(5) 0.00863(15) 0.0605(12) Uani 1 1 d . . .
H7A H 0.3486 0.7461 0.0329 0.073 Uiso 1 1 calc R . .
H7B H 0.3273 0.719 -0.0166 0.073 Uiso 1 1 calc R . .
C8 C 0.3022(3) 0.4750(5) 0.02798(14) 0.0570(12) Uani 1 1 d . . .
H8A H 0.2566 0.4748 0.0037 0.068 Uiso 1 1 calc R . .
H8B H 0.283 0.5296 0.051 0.068 Uiso 1 1 calc R . .
C9 C 0.3222(3) 0.3221(5) 0.04226(13) 0.0534(11) Uani 1 1 d . . .
H9A H 0.2707 0.2747 0.0484 0.064 Uiso 1 1 calc R . .
H9B H 0.343 0.2683 0.0195 0.064 Uiso 1 1 calc R . .
C10 C 0.4175(3) 0.1786(4) 0.09578(13) 0.0498(10) Uani 1 1 d . . .
H10A H 0.4453 0.1325 0.0739 0.06 Uiso 1 1 calc R . .
H10B H 0.3693 0.1183 0.1001 0.06 Uiso 1 1 calc R . .
C11 C 0.4998(3) 0.0292(5) 0.15295(16) 0.0660(13) Uani 1 1 d . . .
H11A H 0.5398 0.0304 0.1791 0.099 Uiso 1 1 calc R . .
H11B H 0.5237 -0.0237 0.1314 0.099 Uiso 1 1 calc R . .
H11C H 0.4479 -0.0171 0.158 0.099 Uiso 1 1 calc R . .
C12 C 0.3605(3) 0.2375(5) 0.17910(14) 0.0516(11) Uani 1 1 d . . .
H12A H 0.3588 0.144 0.1934 0.062 Uiso 1 1 calc R . .
H12B H 0.3234 0.2316 0.1517 0.062 Uiso 1 1 calc R . .
C13 C 0.3284(2) 0.3534(4) 0.20586(12) 0.0427(9) Uani 1 1 d . . .
C14 C 0.3696(3) 0.4147(4) 0.24471(12) 0.0464(9) Uani 1 1 d . . .
H14 H 0.4273 0.3913 0.259 0.056 Uiso 1 1 calc R . .
C15 C 0.3131(3) 0.5162(5) 0.25933(13) 0.0560(11) Uani 1 1 d . . .
H15 H 0.325 0.5741 0.2857 0.067 Uiso 1 1 calc R . .
C16 C 0.2368(3) 0.5196(5) 0.22979(15) 0.0609(12) Uani 1 1 d . . .
H16 H 0.1862 0.579 0.232 0.073 Uiso 1 1 calc R . .
C17 C 0.2463(3) 0.4192(5) 0.19709(14) 0.0541(11) Uani 1 1 d . . .
H17 H 0.2035 0.3991 0.1719 0.065 Uiso 1 1 calc R . .
C18 C 0.3987(3) 0.6436(4) 0.15086(13) 0.0478(10) Uani 1 1 d . . .
H18 H 0.4181 0.5799 0.1294 0.057 Uiso 1 1 calc R . .
C19 C 0.4463(3) 0.6836(4) 0.19057(14) 0.0515(11) Uani 1 1 d . . .
H19 H 0.5049 0.6532 0.2014 0.062 Uiso 1 1 calc R . .
C20 C 0.3954(3) 0.7750(4) 0.21189(13) 0.0513(10) Uani 1 1 d . . .
H20 H 0.4124 0.8204 0.24 0.062 Uiso 1 1 calc R . .
C21 C 0.3167(3) 0.7918(5) 0.18553(14) 0.0547(11) Uani 1 1 d . . .
H21 H 0.2688 0.8506 0.1921 0.066 Uiso 1 1 calc R . .
C22 C 0.3183(3) 0.7096(5) 0.14776(13) 0.0544(11) Uani 1 1 d . . .
H22 H 0.2717 0.7011 0.1236 0.065 Uiso 1 1 calc R . .
Fe1 Fe 0.33787(3) 0.57780(6) 0.200772(17) 0.04058(19) Uani 1 1 d . . .
N1 N 0.4480(2) 0.2671(4) 0.17184(10) 0.0411(8) Uani 1 1 d . . .
N2 N 0.5558(2) 0.4121(4) 0.12137(10) 0.0411(7) Uani 1 1 d . . .
N3 N 0.5490(2) 0.6356(4) 0.05798(11) 0.0432(8) Uani 1 1 d . . .
N4 N 0.3769(2) 0.5447(4) 0.01584(12) 0.0492(9) Uani 1 1 d . . .
N5 N 0.3866(2) 0.3212(4) 0.08064(11) 0.0480(9) Uani 1 1 d . . .
H1 H 0.452(2) 0.350(4) 0.1680(11) 0.029(11) Uiso 1 1 d . . .
H2C H 0.510(3) 0.427(4) 0.1005(14) 0.054(12) Uiso 1 1 d . . .
H3C H 0.570(2) 0.590(4) 0.0385(12) 0.039(11) Uiso 1 1 d . . .
H4C H 0.415(2) 0.534(4) 0.0320(12) 0.034(12) Uiso 1 1 d . . .
H5C H 0.367(3) 0.362(5) 0.0988(13) 0.048(14) 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 0 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 3 -15
1 5 8
-9 3 -3
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
N1 C1 C11 109.1(3) . . ?
N1 C1 C2 106.7(3) . . ?
C11 C1 C2 108.3(3) . . ?
N1 C1 C10 113.2(3) . . ?
C11 C1 C10 107.9(3) . . ?
C2 C1 C10 111.5(3) . . ?
N2 C2 C1 113.0(3) . . ?
N2 C3 C4 109.3(3) . . ?
N3 C4 C3 110.5(3) . . ?
N3 C5 C6 112.1(4) . . ?
C7 C6 C5 115.0(4) . . ?
N4 C7 C6 111.9(4) . . ?
N4 C8 C9 110.5(4) . . ?
N5 C9 C8 110.2(3) . . ?
N5 C10 C1 113.1(3) . . ?
N1 C12 C13 111.6(3) . . ?
C14 C13 C17 106.7(4) . . ?
C14 C13 C12 128.4(4) . . ?
C17 C13 C12 124.9(4) . . ?
C14 C13 Fe1 69.1(2) . . ?
C17 C13 Fe1 68.8(2) . . ?
C12 C13 Fe1 128.9(3) . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 Fe1 70.8(2) . . ?
C15 C14 Fe1 68.8(2) . . ?
C16 C15 C14 108.7(4) . . ?
C16 C15 Fe1 70.0(2) . . ?
C14 C15 Fe1 70.5(2) . . ?
C17 C16 C15 107.0(4) . . ?
C17 C16 Fe1 70.2(2) . . ?
C15 C16 Fe1 69.4(2) . . ?
C16 C17 C13 109.4(4) . . ?
C16 C17 Fe1 69.4(2) . . ?
C13 C17 Fe1 70.8(2) . . ?
C22 C18 C19 108.0(4) . . ?
C22 C18 Fe1 69.7(2) . . ?
C19 C18 Fe1 69.3(2) . . ?
C20 C19 C18 108.2(4) . . ?
C20 C19 Fe1 69.4(2) . . ?
C18 C19 Fe1 70.5(2) . . ?
C21 C20 C19 107.9(4) . . ?
C21 C20 Fe1 70.1(2) . . ?
C19 C20 Fe1 70.2(2) . . ?
C20 C21 C22 108.3(4) . . ?
C20 C21 Fe1 69.7(2) . . ?
C22 C21 Fe1 70.2(2) . . ?
C18 C22 C21 107.7(4) . . ?
C18 C22 Fe1 70.4(2) . . ?
C21 C22 Fe1 69.3(2) . . ?
C15 Fe1 C20 103.58(18) . . ?
C15 Fe1 C16 40.67(17) . . ?
C20 Fe1 C16 121.29(19) . . ?
C15 Fe1 C21 115.87(18) . . ?
C20 Fe1 C21 40.21(17) . . ?
C16 Fe1 C21 104.26(19) . . ?
C15 Fe1 C19 124.10(18) . . ?
C20 Fe1 C19 40.34(16) . . ?
C16 Fe1 C19 159.32(19) . . ?
C21 Fe1 C19 67.49(17) . . ?
C15 Fe1 C17 67.63(18) . . ?
C20 Fe1 C17 159.84(17) . . ?
C16 Fe1 C17 40.38(17) . . ?
C21 Fe1 C17 125.60(18) . . ?
C19 Fe1 C17 159.39(17) . . ?
C15 Fe1 C22 151.94(19) . . ?
C20 Fe1 C22 67.92(18) . . ?
C16 Fe1 C22 119.35(19) . . ?
C21 Fe1 C22 40.48(17) . . ?
C19 Fe1 C22 67.52(18) . . ?
C17 Fe1 C22 110.81(18) . . ?
C15 Fe1 C14 40.67(16) . . ?
C20 Fe1 C14 118.39(16) . . ?
C16 Fe1 C14 68.49(18) . . ?
C21 Fe1 C14 151.39(17) . . ?
C19 Fe1 C14 109.12(16) . . ?
C17 Fe1 C14 67.56(17) . . ?
C22 Fe1 C14 166.91(17) . . ?
C15 Fe1 C18 163.24(18) . . ?
C20 Fe1 C18 67.71(17) . . ?
C16 Fe1 C18 156.09(19) . . ?
C21 Fe1 C18 67.42(16) . . ?
C19 Fe1 C18 40.20(16) . . ?
C17 Fe1 C18 125.18(17) . . ?
C22 Fe1 C18 39.89(16) . . ?
C14 Fe1 C18 129.52(16) . . ?
C15 Fe1 C13 68.05(17) . . ?
C20 Fe1 C13 155.06(16) . . ?
C16 Fe1 C13 68.51(17) . . ?
C21 Fe1 C13 164.72(18) . . ?
C19 Fe1 C13 123.82(16) . . ?
C17 Fe1 C13 40.45(16) . . ?
C22 Fe1 C13 130.22(17) . . ?
C14 Fe1 C13 40.14(15) . . ?
C18 Fe1 C13 113.48(16) . . ?
C12 N1 C1 117.8(3) . . ?
C3 N2 C2 115.1(3) . . ?
C5 N3 C4 114.4(3) . . ?
C8 N4 C7 115.0(4) . . ?
C10 N5 C9 115.9(3) . . ?
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
C1 N1 1.469(5) . ?
C1 C11 1.522(6) . ?
C1 C2 1.536(5) . ?
C1 C10 1.536(6) . ?
C2 N2 1.452(5) . ?
C3 N2 1.446(5) . ?
C3 C4 1.514(6) . ?
C4 N3 1.451(5) . ?
C5 N3 1.450(5) . ?
C5 C6 1.517(6) . ?
C6 C7 1.513(6) . ?
C7 N4 1.452(5) . ?
C8 N4 1.448(5) . ?
C8 C9 1.492(6) . ?
C9 N5 1.461(5) . ?
C10 N5 1.452(5) . ?
C12 N1 1.465(5) . ?
C12 C13 1.494(6) . ?
C13 C14 1.414(5) . ?
C13 C17 1.423(6) . ?
C13 Fe1 2.071(4) . ?
C14 C15 1.416(6) . ?
C14 Fe1 2.049(4) . ?
C15 C16 1.411(6) . ?
C15 Fe1 2.027(4) . ?
C16 C17 1.408(6) . ?
C16 Fe1 2.035(4) . ?
C17 Fe1 2.045(4) . ?
C18 C22 1.401(6) . ?
C18 C19 1.409(6) . ?
C18 Fe1 2.058(4) . ?
C19 C20 1.404(6) . ?
C19 Fe1 2.042(4) . ?
C20 C21 1.398(6) . ?
C20 Fe1 2.031(4) . ?
C21 C22 1.413(6) . ?
C21 Fe1 2.036(4) . ?
C22 Fe1 2.049(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.78(4) 2.43(4) 2.837(4) 114(3) .
N2 H2C N5 0.91(4) 2.19(4) 2.914(5) 136(3) .
N3 H3C N4 0.85(4) 2.37(4) 3.220(5) 178(3) 5_665
N4 H4C N3 0.74(4) 2.35(4) 2.968(5) 142(4) .
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
N1 C1 C2 N2 -56.1(4) . . . . ?
C11 C1 C2 N2 -173.5(3) . . . . ?
C10 C1 C2 N2 68.0(4) . . . . ?
N2 C3 C4 N3 -60.9(4) . . . . ?
N3 C5 C6 C7 67.5(5) . . . . ?
C5 C6 C7 N4 -71.6(5) . . . . ?
N4 C8 C9 N5 63.2(5) . . . . ?
N1 C1 C10 N5 52.4(5) . . . . ?
C11 C1 C10 N5 173.3(4) . . . . ?
C2 C1 C10 N5 -67.9(4) . . . . ?
N1 C12 C13 C14 -47.8(5) . . . . ?
N1 C12 C13 C17 135.1(4) . . . . ?
N1 C12 C13 Fe1 45.3(5) . . . . ?
C17 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C15 -177.5(4) . . . . ?
Fe1 C13 C14 C15 58.8(3) . . . . ?
C17 C13 C14 Fe1 -58.7(3) . . . . ?
C12 C13 C14 Fe1 123.7(4) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
Fe1 C14 C15 C16 59.8(3) . . . . ?
C13 C14 C15 Fe1 -60.0(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
Fe1 C15 C16 C17 60.5(3) . . . . ?
C14 C15 C16 Fe1 -60.1(3) . . . . ?
C15 C16 C17 C13 -0.3(5) . . . . ?
Fe1 C16 C17 C13 59.6(3) . . . . ?
C15 C16 C17 Fe1 -59.9(3) . . . . ?
C14 C13 C17 C16 0.1(4) . . . . ?
C12 C13 C17 C16 177.8(4) . . . . ?
Fe1 C13 C17 C16 -58.8(3) . . . . ?
C14 C13 C17 Fe1 58.9(3) . . . . ?
C12 C13 C17 Fe1 -123.4(4) . . . . ?
C22 C18 C19 C20 -0.3(4) . . . . ?
Fe1 C18 C19 C20 -59.5(3) . . . . ?
C22 C18 C19 Fe1 59.1(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
Fe1 C19 C20 C21 -60.3(3) . . . . ?
C18 C19 C20 Fe1 60.2(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
Fe1 C20 C21 C22 -59.9(3) . . . . ?
C19 C20 C21 Fe1 60.3(3) . . . . ?
C19 C18 C22 C21 0.6(5) . . . . ?
Fe1 C18 C22 C21 59.5(3) . . . . ?
C19 C18 C22 Fe1 -58.9(3) . . . . ?
C20 C21 C22 C18 -0.7(5) . . . . ?
Fe1 C21 C22 C18 -60.2(3) . . . . ?
C20 C21 C22 Fe1 59.5(3) . . . . ?
C16 C15 Fe1 C20 122.6(3) . . . . ?
C14 C15 Fe1 C20 -118.0(3) . . . . ?
C14 C15 Fe1 C16 119.4(4) . . . . ?
C16 C15 Fe1 C21 81.7(3) . . . . ?
C14 C15 Fe1 C21 -158.9(2) . . . . ?
C16 C15 Fe1 C19 161.0(3) . . . . ?
C14 C15 Fe1 C19 -79.6(3) . . . . ?
C16 C15 Fe1 C17 -38.3(3) . . . . ?
C14 C15 Fe1 C17 81.1(3) . . . . ?
C16 C15 Fe1 C22 54.3(5) . . . . ?
C14 C15 Fe1 C22 173.7(3) . . . . ?
C16 C15 Fe1 C14 -119.4(4) . . . . ?
C16 C15 Fe1 C18 179.2(5) . . . . ?
C14 C15 Fe1 C18 -61.4(7) . . . . ?
C16 C15 Fe1 C13 -82.1(3) . . . . ?
C14 C15 Fe1 C13 37.3(2) . . . . ?
C21 C20 Fe1 C15 -114.2(3) . . . . ?
C19 C20 Fe1 C15 127.3(3) . . . . ?
C21 C20 Fe1 C16 -74.2(3) . . . . ?
C19 C20 Fe1 C16 167.3(3) . . . . ?
C19 C20 Fe1 C21 -118.5(4) . . . . ?
C21 C20 Fe1 C19 118.5(4) . . . . ?
C21 C20 Fe1 C17 -52.7(6) . . . . ?
C19 C20 Fe1 C17 -171.2(4) . . . . ?
C21 C20 Fe1 C22 37.7(2) . . . . ?
C19 C20 Fe1 C22 -80.8(3) . . . . ?
C21 C20 Fe1 C14 -155.0(2) . . . . ?
C19 C20 Fe1 C14 86.5(3) . . . . ?
C21 C20 Fe1 C18 80.9(3) . . . . ?
C19 C20 Fe1 C18 -37.6(2) . . . . ?
C21 C20 Fe1 C13 178.9(3) . . . . ?
C19 C20 Fe1 C13 60.5(5) . . . . ?
C17 C16 Fe1 C15 -117.8(4) . . . . ?
C17 C16 Fe1 C20 168.8(2) . . . . ?
C15 C16 Fe1 C20 -73.4(3) . . . . ?
C17 C16 Fe1 C21 128.9(3) . . . . ?
C15 C16 Fe1 C21 -113.3(3) . . . . ?
C17 C16 Fe1 C19 -167.5(4) . . . . ?
C15 C16 Fe1 C19 -49.7(6) . . . . ?
C15 C16 Fe1 C17 117.8(4) . . . . ?
C17 C16 Fe1 C22 88.2(3) . . . . ?
C15 C16 Fe1 C22 -154.0(3) . . . . ?
C17 C16 Fe1 C14 -80.2(3) . . . . ?
C15 C16 Fe1 C14 37.6(3) . . . . ?
C17 C16 Fe1 C18 62.8(5) . . . . ?
C15 C16 Fe1 C18 -179.4(4) . . . . ?
C17 C16 Fe1 C13 -36.9(3) . . . . ?
C15 C16 Fe1 C13 80.9(3) . . . . ?
C20 C21 Fe1 C15 80.3(3) . . . . ?
C22 C21 Fe1 C15 -160.5(3) . . . . ?
C22 C21 Fe1 C20 119.3(4) . . . . ?
C20 C21 Fe1 C16 122.0(3) . . . . ?
C22 C21 Fe1 C16 -118.8(3) . . . . ?
C20 C21 Fe1 C19 -38.0(3) . . . . ?
C22 C21 Fe1 C19 81.2(3) . . . . ?
C20 C21 Fe1 C17 160.3(2) . . . . ?
C22 C21 Fe1 C17 -80.5(3) . . . . ?
C20 C21 Fe1 C22 -119.3(4) . . . . ?
C20 C21 Fe1 C14 50.9(5) . . . . ?
C22 C21 Fe1 C14 170.1(3) . . . . ?
C20 C21 Fe1 C18 -81.7(3) . . . . ?
C22 C21 Fe1 C18 37.6(3) . . . . ?
C20 C21 Fe1 C13 -178.3(5) . . . . ?
C22 C21 Fe1 C13 -59.1(7) . . . . ?
C20 C19 Fe1 C15 -68.9(3) . . . . ?
C18 C19 Fe1 C15 172.0(2) . . . . ?
C18 C19 Fe1 C20 -119.1(3) . . . . ?
C20 C19 Fe1 C16 -32.1(6) . . . . ?
C18 C19 Fe1 C16 -151.1(5) . . . . ?
C20 C19 Fe1 C21 37.9(2) . . . . ?
C18 C19 Fe1 C21 -81.2(3) . . . . ?
C20 C19 Fe1 C17 171.4(4) . . . . ?
C18 C19 Fe1 C17 52.3(6) . . . . ?
C20 C19 Fe1 C22 81.9(3) . . . . ?
C18 C19 Fe1 C22 -37.2(2) . . . . ?
C20 C19 Fe1 C14 -111.7(3) . . . . ?
C18 C19 Fe1 C14 129.3(2) . . . . ?
C20 C19 Fe1 C18 119.1(3) . . . . ?
C20 C19 Fe1 C13 -153.8(2) . . . . ?
C18 C19 Fe1 C13 87.2(3) . . . . ?
C16 C17 Fe1 C15 38.6(3) . . . . ?
C13 C17 Fe1 C15 -81.9(3) . . . . ?
C16 C17 Fe1 C20 -28.8(6) . . . . ?
C13 C17 Fe1 C20 -149.3(4) . . . . ?
C13 C17 Fe1 C16 -120.5(4) . . . . ?
C16 C17 Fe1 C21 -68.0(3) . . . . ?
C13 C17 Fe1 C21 171.5(2) . . . . ?
C16 C17 Fe1 C19 167.5(4) . . . . ?
C13 C17 Fe1 C19 47.0(6) . . . . ?
C16 C17 Fe1 C22 -111.3(3) . . . . ?
C13 C17 Fe1 C22 128.3(2) . . . . ?
C16 C17 Fe1 C14 82.7(3) . . . . ?
C13 C17 Fe1 C14 -37.8(2) . . . . ?
C16 C17 Fe1 C18 -153.8(3) . . . . ?
C13 C17 Fe1 C18 85.7(3) . . . . ?
C16 C17 Fe1 C13 120.5(4) . . . . ?
C18 C22 Fe1 C15 158.4(4) . . . . ?
C21 C22 Fe1 C15 39.7(5) . . . . ?
C18 C22 Fe1 C20 81.2(3) . . . . ?
C21 C22 Fe1 C20 -37.4(3) . . . . ?
C18 C22 Fe1 C16 -164.3(3) . . . . ?
C21 C22 Fe1 C16 77.1(3) . . . . ?
C18 C22 Fe1 C21 118.6(4) . . . . ?
C18 C22 Fe1 C19 37.5(3) . . . . ?
C21 C22 Fe1 C19 -81.2(3) . . . . ?
C18 C22 Fe1 C17 -120.4(3) . . . . ?
C21 C22 Fe1 C17 120.9(3) . . . . ?
C18 C22 Fe1 C14 -40.1(9) . . . . ?
C21 C22 Fe1 C14 -158.8(7) . . . . ?
C21 C22 Fe1 C18 -118.6(4) . . . . ?
C18 C22 Fe1 C13 -78.6(3) . . . . ?
C21 C22 Fe1 C13 162.8(2) . . . . ?
C13 C14 Fe1 C15 119.4(3) . . . . ?
C13 C14 Fe1 C20 -163.3(2) . . . . ?
C15 C14 Fe1 C20 77.3(3) . . . . ?
C13 C14 Fe1 C16 81.7(3) . . . . ?
C15 C14 Fe1 C16 -37.6(3) . . . . ?
C13 C14 Fe1 C21 162.0(3) . . . . ?
C15 C14 Fe1 C21 42.6(5) . . . . ?
C13 C14 Fe1 C19 -120.2(2) . . . . ?
C15 C14 Fe1 C19 120.5(3) . . . . ?
C13 C14 Fe1 C17 38.1(2) . . . . ?
C15 C14 Fe1 C17 -81.3(3) . . . . ?
C13 C14 Fe1 C22 -47.4(8) . . . . ?
C15 C14 Fe1 C22 -166.8(7) . . . . ?
C13 C14 Fe1 C18 -79.8(3) . . . . ?
C15 C14 Fe1 C18 160.8(3) . . . . ?
C15 C14 Fe1 C13 -119.4(3) . . . . ?
C22 C18 Fe1 C15 -143.0(6) . . . . ?
C19 C18 Fe1 C15 -23.5(7) . . . . ?
C22 C18 Fe1 C20 -81.8(3) . . . . ?
C19 C18 Fe1 C20 37.7(2) . . . . ?
C22 C18 Fe1 C16 35.6(6) . . . . ?
C19 C18 Fe1 C16 155.1(4) . . . . ?
C22 C18 Fe1 C21 -38.1(3) . . . . ?
C19 C18 Fe1 C21 81.4(3) . . . . ?
C22 C18 Fe1 C19 -119.5(4) . . . . ?
C22 C18 Fe1 C17 80.5(3) . . . . ?
C19 C18 Fe1 C17 -160.1(2) . . . . ?
C19 C18 Fe1 C22 119.5(4) . . . . ?
C22 C18 Fe1 C14 169.1(3) . . . . ?
C19 C18 Fe1 C14 -71.4(3) . . . . ?
C22 C18 Fe1 C13 125.3(3) . . . . ?
C19 C18 Fe1 C13 -115.2(2) . . . . ?
C14 C13 Fe1 C15 -37.8(2) . . . . ?
C17 C13 Fe1 C15 80.8(3) . . . . ?
C12 C13 Fe1 C15 -160.8(4) . . . . ?
C14 C13 Fe1 C20 36.8(5) . . . . ?
C17 C13 Fe1 C20 155.4(4) . . . . ?
C12 C13 Fe1 C20 -86.3(5) . . . . ?
C14 C13 Fe1 C16 -81.7(3) . . . . ?
C17 C13 Fe1 C16 36.9(2) . . . . ?
C12 C13 Fe1 C16 155.2(4) . . . . ?
C14 C13 Fe1 C21 -145.8(6) . . . . ?
C17 C13 Fe1 C21 -27.2(7) . . . . ?
C12 C13 Fe1 C21 91.1(7) . . . . ?
C14 C13 Fe1 C19 79.5(3) . . . . ?
C17 C13 Fe1 C19 -162.0(2) . . . . ?
C12 C13 Fe1 C19 -43.6(4) . . . . ?
C14 C13 Fe1 C17 -118.6(3) . . . . ?
C12 C13 Fe1 C17 118.4(5) . . . . ?
C14 C13 Fe1 C22 167.4(2) . . . . ?
C17 C13 Fe1 C22 -74.0(3) . . . . ?
C12 C13 Fe1 C22 44.3(4) . . . . ?
C17 C13 Fe1 C14 118.6(3) . . . . ?
C12 C13 Fe1 C14 -123.1(5) . . . . ?
C14 C13 Fe1 C18 124.1(2) . . . . ?
C17 C13 Fe1 C18 -117.3(2) . . . . ?
C12 C13 Fe1 C18 1.1(4) . . . . ?
C13 C12 N1 C1 -165.0(3) . . . . ?
C11 C1 N1 C12 -74.1(5) . . . . ?
C2 C1 N1 C12 169.0(3) . . . . ?
C10 C1 N1 C12 46.0(5) . . . . ?
C4 C3 N2 C2 172.6(3) . . . . ?
C1 C2 N2 C3 -176.4(3) . . . . ?
C6 C5 N3 C4 -178.8(4) . . . . ?
C3 C4 N3 C5 174.9(3) . . . . ?
C9 C8 N4 C7 -169.7(4) . . . . ?
C6 C7 N4 C8 171.5(4) . . . . ?
C1 C10 N5 C9 -176.2(3) . . . . ?
C8 C9 N5 C10 -174.7(4) . . . . ?
