 
data_97src216
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C22 H18 Fe N2' 
_chemical_formula_weight          366.23 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    7.5921(11) 
_cell_length_b                    14.9902(9) 
_cell_length_c                    15.372(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1749.4(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     7635
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max       25.04
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.390 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              760 
_exptl_absorpt_coefficient_mu     0.867 
_exptl_absorpt_correction_type    refdelf
_exptl_absorpt_correction_T_min   0.847
_exptl_absorpt_correction_T_max   0.901
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR571 rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius FAST TV area detector' 
_diffrn_measurement_method        'Φ & ω scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7635 
_diffrn_reflns_av_R_equivalents   0.0884 
_diffrn_reflns_av_sigmaI/netI     0.1224 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.90 
_diffrn_reflns_theta_max          25.04 
_reflns_number_total              2717 
_reflns_number_observed           2100 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        
'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        
'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction         
'MADNESS (Pflugrath & Messerschmidt, 1989)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 0 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.01(3) 
_refine_ls_number_reflns          2717 
_refine_ls_number_parameters      226 
_refine_ls_number_restraints      18 
_refine_ls_R_factor_all           0.0541 
_refine_ls_R_factor_obs           0.0422 
_refine_ls_wR_factor_all          0.0962 
_refine_ls_wR_factor_obs          0.0937 
_refine_ls_goodness_of_fit_all    0.887 
_refine_ls_goodness_of_fit_obs    0.994 
_refine_ls_restrained_S_all       0.946 
_refine_ls_restrained_S_obs       1.063 
_refine_ls_shift/esd_max          -0.000 
_refine_ls_shift/esd_mean         0.000 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.37931(8) 0.07887(5) 0.02633(5) 0.0265(2) Uani 1 d . . 
N1 N 0.5701(4) 0.0912(3) 0.2916(3) 0.0247(11) Uani 1 d . . 
N2 N 0.2302(5) 0.3368(3) 0.2812(3) 0.0324(12) Uani 1 d . . 
C1 C 0.4881(6) 0.1893(3) 0.0802(4) 0.0188(12) Uani 1 d . . 
C2 C 0.6113(7) 0.1188(3) 0.0775(3) 0.0231(12) Uani 1 d . . 
H2 H 0.6682(7) 0.0933(3) 0.1266(3) 0.028 Uiso 1 calc R . 
C3 C 0.6371(6) 0.0918(3) -0.0106(3) 0.0249(12) Uani 1 d . . 
H3 H 0.7132(6) 0.0460(3) -0.0307(3) 0.030 Uiso 1 calc R . 
C4 C 0.5269(6) 0.1470(3) -0.0624(3) 0.0234(13) Uani 1 d . . 
H4 H 0.5156(6) 0.1443(3) -0.1239(3) 0.028 Uiso 1 calc R . 
C5 C 0.4368(6) 0.2064(4) -0.0066(3) 0.0251(14) Uani 1 d . . 
H5 H 0.3549(6) 0.2507(4) -0.0245(3) 0.030 Uiso 1 calc R . 
C6 C 0.2850(10) -0.0193(7) 0.1003(6) 0.083(3) Uani 1 d U . 
H6 H 0.3419(10) -0.0395(7) 0.1517(6) 0.099 Uiso 1 calc R . 
C7 C 0.3064(8) -0.0515(4) 0.0171(6) 0.059(2) Uani 1 d . . 
H7 H 0.3792(8) -0.1005(4) 0.0014(6) 0.071 Uiso 1 calc R . 
C8 C 0.2085(8) -0.0030(4) -0.0387(5) 0.055(2) Uani 1 d . . 
H8 H 0.2035(8) -0.0114(4) -0.0999(5) 0.066 Uiso 1 calc R . 
C9 C 0.1196(8) 0.0588(4) 0.0060(5) 0.061(2) Uani 1 d U . 
H9 H 0.0416(8) 0.1016(4) -0.0184(5) 0.074 Uiso 1 calc R . 
C10 C 0.1589(10) 0.0508(5) 0.0928(6) 0.080(3) Uani 1 d U . 
H10 H 0.1113(10) 0.0853(5) 0.1390(6) 0.096 Uiso 1 calc R . 
C11 C 0.4105(6) 0.2362(3) 0.1554(3) 0.0220(12) Uani 1 d . . 
H11 H 0.3160(6) 0.2755(3) 0.1423(3) 0.026 Uiso 1 calc R . 
C12 C 0.4553(6) 0.2308(4) 0.2394(3) 0.0191(12) Uani 1 d . . 
C13 C 0.6051(6) 0.1746(3) 0.2684(3) 0.0195(11) Uani 1 d . . 
C14 C 0.7746(7) 0.2100(4) 0.2706(4) 0.0300(14) Uani 1 d . . 
H14 H 0.7953(7) 0.2709(4) 0.2568(4) 0.036 Uiso 1 calc R . 
C15 C 0.9128(6) 0.1539(4) 0.2937(4) 0.037(2) Uani 1 d . . 
H15 H 1.0302(6) 0.1757(4) 0.2949(4) 0.044 Uiso 1 calc R . 
C16 C 0.8779(7) 0.0669(4) 0.3148(3) 0.0361(14) Uani 1 d . . 
H16 H 0.9707(7) 0.0276(4) 0.3304(3) 0.043 Uiso 1 calc R . 
C17 C 0.7039(7) 0.0370(4) 0.3128(3) 0.036(2) Uani 1 d . . 
H17 H 0.6796(7) -0.0234(4) 0.3269(3) 0.044 Uiso 1 calc R . 
C18 C 0.3516(6) 0.2780(3) 0.3075(3) 0.0199(12) Uani 1 d . . 
C19 C 0.3773(7) 0.2586(3) 0.3958(3) 0.0297(13) Uani 1 d . . 
H19 H 0.4626(7) 0.2155(3) 0.4125(3) 0.036 Uiso 1 calc R . 
C20 C 0.2784(7) 0.3022(4) 0.4587(4) 0.0352(15) Uani 1 d . . 
H20 H 0.2962(7) 0.2905(4) 0.5188(4) 0.042 Uiso 1 calc R . 
C21 C 0.1546(7) 0.3627(4) 0.4318(4) 0.0326(15) Uani 1 d . . 
H21 H 0.0833(7) 0.3937(4) 0.4725(4) 0.039 Uiso 1 calc R . 
C22 C 0.1366(7) 0.3771(4) 0.3428(4) 0.0376(14) Uani 1 d . . 
H22 H 0.0506(7) 0.4192(4) 0.3246(4) 0.045 Uiso 1 calc R . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C6 1.993(7) . ? 
Fe1 C10 2.005(6) . ? 
Fe1 C9 2.018(6) . ? 
Fe1 C2 2.020(5) . ? 
Fe1 C5 2.025(5) . ? 
Fe1 C1 2.027(5) . ? 
Fe1 C7 2.036(6) . ? 
Fe1 C4 2.039(5) . ? 
Fe1 C8 2.046(6) . ? 
Fe1 C3 2.047(4) . ? 
N1 C13 1.327(6) . ? 
N1 C17 1.341(6) . ? 
N2 C22 1.329(6) . ? 
N2 C18 1.338(6) . ? 
C1 C2 1.412(6) . ? 
C1 C5 1.413(7) . ? 
C1 C11 1.475(7) . ? 
C2 C3 1.426(6) . ? 
C3 C4 1.420(7) . ? 
C4 C5 1.414(7) . ? 
C6 C7 1.377(11) . ? 
C6 C10 1.426(10) . ? 
C7 C8 1.348(10) . ? 
C8 C9 1.337(8) . ? 
C9 C10 1.372(10) . ? 
C11 C12 1.338(7) . ? 
C12 C13 1.483(7) . ? 
C12 C18 1.488(7) . ? 
C13 C14 1.393(7) . ? 
C14 C15 1.391(7) . ? 
C15 C16 1.369(8) . ? 
C16 C17 1.395(7) . ? 
C18 C19 1.401(6) . ? 
C19 C20 1.389(7) . ? 
C20 C21 1.370(7) . ? 
C21 C22 1.392(7) . ? 
 
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 
C6 Fe1 C10 41.8(3) . . ? 
C6 Fe1 C9 68.1(3) . . ? 
C10 Fe1 C9 39.9(3) . . ? 
C6 Fe1 C2 108.1(3) . . ? 
C10 Fe1 C2 126.3(3) . . ? 
C9 Fe1 C2 163.0(3) . . ? 
C6 Fe1 C5 156.5(4) . . ? 
C10 Fe1 C5 120.3(3) . . ? 
C9 Fe1 C5 108.2(2) . . ? 
C2 Fe1 C5 68.3(2) . . ? 
C6 Fe1 C1 121.1(3) . . ? 
C10 Fe1 C1 107.7(2) . . ? 
C9 Fe1 C1 125.7(2) . . ? 
C2 Fe1 C1 40.9(2) . . ? 
C5 Fe1 C1 40.8(2) . . ? 
C6 Fe1 C7 39.9(3) . . ? 
C10 Fe1 C7 66.9(3) . . ? 
C9 Fe1 C7 65.2(3) . . ? 
C2 Fe1 C7 123.3(2) . . ? 
C5 Fe1 C7 161.3(3) . . ? 
C1 Fe1 C7 157.4(3) . . ? 
C6 Fe1 C4 161.6(4) . . ? 
C10 Fe1 C4 154.7(3) . . ? 
C9 Fe1 C4 120.5(2) . . ? 
C2 Fe1 C4 68.5(2) . . ? 
C5 Fe1 C4 40.7(2) . . ? 
C1 Fe1 C4 68.9(2) . . ? 
C7 Fe1 C4 125.7(3) . . ? 
C6 Fe1 C8 66.9(3) . . ? 
C10 Fe1 C8 66.1(3) . . ? 
C9 Fe1 C8 38.4(2) . . ? 
C2 Fe1 C8 157.0(2) . . ? 
C5 Fe1 C8 125.5(3) . . ? 
C1 Fe1 C8 161.4(2) . . ? 
C7 Fe1 C8 38.6(3) . . ? 
C4 Fe1 C8 108.7(3) . . ? 
C6 Fe1 C3 124.9(3) . . ? 
C10 Fe1 C3 163.5(3) . . ? 
C9 Fe1 C3 154.8(3) . . ? 
C2 Fe1 C3 41.0(2) . . ? 
C5 Fe1 C3 68.6(2) . . ? 
C1 Fe1 C3 69.3(2) . . ? 
C7 Fe1 C3 109.4(2) . . ? 
C4 Fe1 C3 40.7(2) . . ? 
C8 Fe1 C3 121.8(2) . . ? 
C13 N1 C17 119.0(4) . . ? 
C22 N2 C18 116.9(5) . . ? 
C2 C1 C5 106.9(5) . . ? 
C2 C1 C11 130.2(5) . . ? 
C5 C1 C11 122.9(4) . . ? 
C2 C1 Fe1 69.3(3) . . ? 
C5 C1 Fe1 69.5(3) . . ? 
C11 C1 Fe1 123.1(3) . . ? 
C1 C2 C3 109.3(5) . . ? 
C1 C2 Fe1 69.9(3) . . ? 
C3 C2 Fe1 70.5(3) . . ? 
C4 C3 C2 106.7(5) . . ? 
C4 C3 Fe1 69.4(3) . . ? 
C2 C3 Fe1 68.5(3) . . ? 
C5 C4 C3 108.1(5) . . ? 
C5 C4 Fe1 69.1(3) . . ? 
C3 C4 Fe1 70.0(3) . . ? 
C1 C5 C4 109.0(5) . . ? 
C1 C5 Fe1 69.7(3) . . ? 
C4 C5 Fe1 70.2(3) . . ? 
C7 C6 C10 105.2(7) . . ? 
C7 C6 Fe1 71.7(4) . . ? 
C10 C6 Fe1 69.6(4) . . ? 
C8 C7 C6 109.7(7) . . ? 
C8 C7 Fe1 71.1(4) . . ? 
C6 C7 Fe1 68.3(4) . . ? 
C9 C8 C7 109.0(8) . . ? 
C9 C8 Fe1 69.7(4) . . ? 
C7 C8 Fe1 70.3(4) . . ? 
C8 C9 C10 109.2(7) . . ? 
C8 C9 Fe1 71.9(4) . . ? 
C10 C9 Fe1 69.5(4) . . ? 
C9 C10 C6 106.8(7) . . ? 
C9 C10 Fe1 70.6(4) . . ? 
C6 C10 Fe1 68.6(4) . . ? 
C12 C11 C1 128.7(5) . . ? 
C11 C12 C13 121.2(5) . . ? 
C11 C12 C18 121.1(4) . . ? 
C13 C12 C18 117.6(4) . . ? 
N1 C13 C14 122.5(5) . . ? 
N1 C13 C12 117.6(4) . . ? 
C14 C13 C12 120.0(5) . . ? 
C15 C14 C13 118.2(5) . . ? 
C16 C15 C14 119.4(5) . . ? 
C15 C16 C17 118.9(5) . . ? 
N1 C17 C16 121.9(5) . . ? 
N2 C18 C19 121.7(4) . . ? 
N2 C18 C12 117.7(4) . . ? 
C19 C18 C12 120.6(4) . . ? 
C20 C19 C18 120.1(5) . . ? 
C21 C20 C19 118.2(6) . . ? 
C20 C21 C22 117.9(5) . . ? 
N2 C22 C21 125.2(5) . . ? 
 
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 
 C6 Fe1 C1 C2 81.7(4) . . . . ? 
 C10 Fe1 C1 C2 125.5(4) . . . . ? 
 C9 Fe1 C1 C2 165.8(3) . . . . ? 
 C2 Fe1 C1 C2 0.0 . . . . ? 
 C5 Fe1 C1 C2 -118.2(4) . . . . ? 
 C7 Fe1 C1 C2 53.4(7) . . . . ? 
 C4 Fe1 C1 C2 -81.0(3) . . . . ? 
 C8 Fe1 C1 C2 -167.3(8) . . . . ? 
 C3 Fe1 C1 C2 -37.3(3) . . . . ? 
 C6 Fe1 C1 C5 -160.1(4) . . . . ? 
 C10 Fe1 C1 C5 -116.3(4) . . . . ? 
 C9 Fe1 C1 C5 -76.0(4) . . . . ? 
 C2 Fe1 C1 C5 118.2(4) . . . . ? 
 C5 Fe1 C1 C5 0.0 . . . . ? 
 C7 Fe1 C1 C5 171.6(5) . . . . ? 
 C4 Fe1 C1 C5 37.2(3) . . . . ? 
 C8 Fe1 C1 C5 -49.1(9) . . . . ? 
 C3 Fe1 C1 C5 80.9(3) . . . . ? 
 C6 Fe1 C1 C11 -43.5(6) . . . . ? 
 C10 Fe1 C1 C11 0.3(5) . . . . ? 
 C9 Fe1 C1 C11 40.6(5) . . . . ? 
 C2 Fe1 C1 C11 -125.2(6) . . . . ? 
 C5 Fe1 C1 C11 116.6(5) . . . . ? 
 C7 Fe1 C1 C11 -71.8(7) . . . . ? 
 C4 Fe1 C1 C11 153.8(5) . . . . ? 
 C8 Fe1 C1 C11 67.5(10) . . . . ? 
 C3 Fe1 C1 C11 -162.5(5) . . . . ? 
 C5 C1 C2 C3 0.0(5) . . . . ? 
 C11 C1 C2 C3 176.1(5) . . . . ? 
 Fe1 C1 C2 C3 59.6(3) . . . . ? 
 C5 C1 C2 Fe1 -59.6(3) . . . . ? 
 C11 C1 C2 Fe1 116.4(5) . . . . ? 
 Fe1 C1 C2 Fe1 0.0 . . . . ? 
 C6 Fe1 C2 C1 -117.0(5) . . . . ? 
 C10 Fe1 C2 C1 -74.1(4) . . . . ? 
 C9 Fe1 C2 C1 -42.8(9) . . . . ? 
 C5 Fe1 C2 C1 38.3(3) . . . . ? 
 C1 Fe1 C2 C1 0.0 . . . . ? 
 C7 Fe1 C2 C1 -158.3(4) . . . . ? 
 C4 Fe1 C2 C1 82.3(3) . . . . ? 
 C8 Fe1 C2 C1 169.7(7) . . . . ? 
 C3 Fe1 C2 C1 120.3(4) . . . . ? 
 C6 Fe1 C2 C3 122.8(5) . . . . ? 
 C10 Fe1 C2 C3 165.6(4) . . . . ? 
 C9 Fe1 C2 C3 -163.1(8) . . . . ? 
 C5 Fe1 C2 C3 -81.9(3) . . . . ? 
 C1 Fe1 C2 C3 -120.3(4) . . . . ? 
 C7 Fe1 C2 C3 81.4(4) . . . . ? 
 C4 Fe1 C2 C3 -38.0(3) . . . . ? 
 C8 Fe1 C2 C3 49.4(8) . . . . ? 
 C3 Fe1 C2 C3 0.0 . . . . ? 
 C1 C2 C3 C4 -0.2(5) . . . . ? 
 Fe1 C2 C3 C4 59.1(3) . . . . ? 
 C1 C2 C3 Fe1 -59.2(3) . . . . ? 
 Fe1 C2 C3 Fe1 0.0 . . . . ? 
 C6 Fe1 C3 C4 164.4(4) . . . . ? 
 C10 Fe1 C3 C4 -163.6(8) . . . . ? 
 C9 Fe1 C3 C4 49.9(7) . . . . ? 
 C2 Fe1 C3 C4 -118.6(4) . . . . ? 
 C5 Fe1 C3 C4 -37.5(3) . . . . ? 
 C1 Fe1 C3 C4 -81.4(3) . . . . ? 
 C7 Fe1 C3 C4 122.6(4) . . . . ? 
 C4 Fe1 C3 C4 0.0 . . . . ? 
 C8 Fe1 C3 C4 81.8(4) . . . . ? 
 C6 Fe1 C3 C2 -77.0(5) . . . . ? 
 C10 Fe1 C3 C2 -45.0(10) . . . . ? 
 C9 Fe1 C3 C2 168.4(5) . . . . ? 
 C2 Fe1 C3 C2 0.0 . . . . ? 
 C5 Fe1 C3 C2 81.1(3) . . . . ? 
 C1 Fe1 C3 C2 37.2(3) . . . . ? 
 C7 Fe1 C3 C2 -118.8(4) . . . . ? 
 C4 Fe1 C3 C2 118.6(4) . . . . ? 
 C8 Fe1 C3 C2 -159.6(4) . . . . ? 
 C2 C3 C4 C5 0.3(5) . . . . ? 
 Fe1 C3 C4 C5 58.7(3) . . . . ? 
 C2 C3 C4 Fe1 -58.5(3) . . . . ? 
 Fe1 C3 C4 Fe1 0.0 . . . . ? 
 C6 Fe1 C4 C5 -163.8(9) . . . . ? 
 C10 Fe1 C4 C5 49.6(7) . . . . ? 
 C9 Fe1 C4 C5 82.6(4) . . . . ? 
 C2 Fe1 C4 C5 -81.3(3) . . . . ? 
 C5 Fe1 C4 C5 0.0 . . . . ? 
 C1 Fe1 C4 C5 -37.3(3) . . . . ? 
 C7 Fe1 C4 C5 162.5(3) . . . . ? 
 C8 Fe1 C4 C5 123.1(3) . . . . ? 
 C3 Fe1 C4 C5 -119.6(4) . . . . ? 
 C6 Fe1 C4 C3 -44.2(10) . . . . ? 
 C10 Fe1 C4 C3 169.2(6) . . . . ? 
 C9 Fe1 C4 C3 -157.8(3) . . . . ? 
 C2 Fe1 C4 C3 38.3(3) . . . . ? 
 C5 Fe1 C4 C3 119.6(4) . . . . ? 
 C1 Fe1 C4 C3 82.3(3) . . . . ? 
 C7 Fe1 C4 C3 -78.0(4) . . . . ? 
 C8 Fe1 C4 C3 -117.4(3) . . . . ? 
 C3 Fe1 C4 C3 0.0 . . . . ? 
 C2 C1 C5 C4 0.1(5) . . . . ? 
 C11 C1 C5 C4 -176.3(4) . . . . ? 
 Fe1 C1 C5 C4 -59.3(3) . . . . ? 
 C2 C1 C5 Fe1 59.5(3) . . . . ? 
 C11 C1 C5 Fe1 -116.9(4) . . . . ? 
 Fe1 C1 C5 Fe1 0.0 . . . . ? 
 C3 C4 C5 C1 -0.2(5) . . . . ? 
 Fe1 C4 C5 C1 59.0(3) . . . . ? 
 C3 C4 C5 Fe1 -59.3(3) . . . . ? 
 Fe1 C4 C5 Fe1 0.0 . . . . ? 
 C6 Fe1 C5 C1 47.1(8) . . . . ? 
 C10 Fe1 C5 C1 82.0(4) . . . . ? 
 C9 Fe1 C5 C1 123.9(3) . . . . ? 
 C2 Fe1 C5 C1 -38.4(3) . . . . ? 
 C1 Fe1 C5 C1 0.0 . . . . ? 
 C7 Fe1 C5 C1 -170.0(6) . . . . ? 
 C4 Fe1 C5 C1 -120.2(4) . . . . ? 
 C8 Fe1 C5 C1 162.8(3) . . . . ? 
 C3 Fe1 C5 C1 -82.6(3) . . . . ? 
 C6 Fe1 C5 C4 167.2(7) . . . . ? 
 C10 Fe1 C5 C4 -157.9(4) . . . . ? 
 C9 Fe1 C5 C4 -115.9(3) . . . . ? 
 C2 Fe1 C5 C4 81.8(3) . . . . ? 
 C1 Fe1 C5 C4 120.2(4) . . . . ? 
 C7 Fe1 C5 C4 -49.8(8) . . . . ? 
 C4 Fe1 C5 C4 0.0 . . . . ? 
 C8 Fe1 C5 C4 -77.1(4) . . . . ? 
 C3 Fe1 C5 C4 37.5(3) . . . . ? 
 C10 Fe1 C6 C7 114.7(6) . . . . ? 
 C9 Fe1 C6 C7 77.1(5) . . . . ? 
 C2 Fe1 C6 C7 -120.6(4) . . . . ? 
 C5 Fe1 C6 C7 162.5(5) . . . . ? 
 C1 Fe1 C6 C7 -163.5(4) . . . . ? 
 C7 Fe1 C6 C7 0.0 . . . . ? 
 C4 Fe1 C6 C7 -44.6(11) . . . . ? 
 C8 Fe1 C6 C7 35.4(4) . . . . ? 
 C3 Fe1 C6 C7 -78.3(5) . . . . ? 
 C10 Fe1 C6 C10 0.0 . . . . ? 
 C9 Fe1 C6 C10 -37.7(4) . . . . ? 
 C2 Fe1 C6 C10 124.7(5) . . . . ? 
 C5 Fe1 C6 C10 47.8(9) . . . . ? 
 C1 Fe1 C6 C10 81.8(5) . . . . ? 
 C7 Fe1 C6 C10 -114.7(6) . . . . ? 
 C4 Fe1 C6 C10 -159.4(7) . . . . ? 
 C8 Fe1 C6 C10 -79.3(5) . . . . ? 
 C3 Fe1 C6 C10 167.0(4) . . . . ? 
 C10 C6 C7 C8 2.7(7) . . . . ? 
 Fe1 C6 C7 C8 -59.2(4) . . . . ? 
 C10 C6 C7 Fe1 61.9(4) . . . . ? 
 Fe1 C6 C7 Fe1 0.0 . . . . ? 
 C6 Fe1 C7 C8 121.3(6) . . . . ? 
 C10 Fe1 C7 C8 80.1(5) . . . . ? 
 C9 Fe1 C7 C8 36.3(4) . . . . ? 
 C2 Fe1 C7 C8 -160.6(4) . . . . ? 
 C5 Fe1 C7 C8 -36.8(9) . . . . ? 
 C1 Fe1 C7 C8 160.5(5) . . . . ? 
 C4 Fe1 C7 C8 -74.6(5) . . . . ? 
 C8 Fe1 C7 C8 0.0 . . . . ? 
 C3 Fe1 C7 C8 -117.1(4) . . . . ? 
 C6 Fe1 C7 C6 0.0 . . . . ? 
 C10 Fe1 C7 C6 -41.2(5) . . . . ? 
 C9 Fe1 C7 C6 -85.0(5) . . . . ? 
 C2 Fe1 C7 C6 78.1(5) . . . . ? 
 C5 Fe1 C7 C6 -158.0(7) . . . . ? 
 C1 Fe1 C7 C6 39.2(8) . . . . ? 
 C4 Fe1 C7 C6 164.1(4) . . . . ? 
 C8 Fe1 C7 C6 -121.3(6) . . . . ? 
 C3 Fe1 C7 C6 121.6(5) . . . . ? 
 C6 C7 C8 C9 -1.6(7) . . . . ? 
 Fe1 C7 C8 C9 -59.1(4) . . . . ? 
 C6 C7 C8 Fe1 57.5(5) . . . . ? 
 Fe1 C7 C8 Fe1 0.0 . . . . ? 
 C6 Fe1 C8 C9 83.4(5) . . . . ? 
 C10 Fe1 C8 C9 37.6(5) . . . . ? 
 C9 Fe1 C8 C9 0.0 . . . . ? 
 C2 Fe1 C8 C9 165.4(6) . . . . ? 
 C5 Fe1 C8 C9 -73.6(5) . . . . ? 
 C1 Fe1 C8 C9 -36.2(11) . . . . ? 
 C7 Fe1 C8 C9 120.0(7) . . . . ? 
 C4 Fe1 C8 C9 -115.8(4) . . . . ? 
 C3 Fe1 C8 C9 -158.7(4) . . . . ? 
 C6 Fe1 C8 C7 -36.6(5) . . . . ? 
 C10 Fe1 C8 C7 -82.4(5) . . . . ? 
 C9 Fe1 C8 C7 -120.0(7) . . . . ? 
 C2 Fe1 C8 C7 45.3(9) . . . . ? 
 C5 Fe1 C8 C7 166.4(4) . . . . ? 
 C1 Fe1 C8 C7 -156.2(7) . . . . ? 
 C7 Fe1 C8 C7 0.0 . . . . ? 
 C4 Fe1 C8 C7 124.2(4) . . . . ? 
 C3 Fe1 C8 C7 81.2(5) . . . . ? 
 C7 C8 C9 C10 -0.2(7) . . . . ? 
 Fe1 C8 C9 C10 -59.8(4) . . . . ? 
 C7 C8 C9 Fe1 59.5(4) . . . . ? 
 Fe1 C8 C9 Fe1 0.0 . . . . ? 
 C6 Fe1 C9 C8 -80.0(5) . . . . ? 
 C10 Fe1 C9 C8 -119.5(7) . . . . ? 
 C2 Fe1 C9 C8 -160.3(7) . . . . ? 
 C5 Fe1 C9 C8 124.7(5) . . . . ? 
 C1 Fe1 C9 C8 166.6(4) . . . . ? 
 C7 Fe1 C9 C8 -36.5(5) . . . . ? 
 C4 Fe1 C9 C8 81.8(5) . . . . ? 
 C8 Fe1 C9 C8 0.0 . . . . ? 
 C3 Fe1 C9 C8 46.4(8) . . . . ? 
 C6 Fe1 C9 C10 39.4(4) . . . . ? 
 C10 Fe1 C9 C10 0.0 . . . . ? 
 C2 Fe1 C9 C10 -40.8(10) . . . . ? 
 C5 Fe1 C9 C10 -115.8(4) . . . . ? 
 C1 Fe1 C9 C10 -74.0(5) . . . . ? 
 C7 Fe1 C9 C10 83.0(5) . . . . ? 
 C4 Fe1 C9 C10 -158.7(4) . . . . ? 
 C8 Fe1 C9 C10 119.5(7) . . . . ? 
 C3 Fe1 C9 C10 165.9(5) . . . . ? 
 C8 C9 C10 C6 1.9(7) . . . . ? 
 Fe1 C9 C10 C6 -59.4(4) . . . . ? 
 C8 C9 C10 Fe1 61.2(4) . . . . ? 
 Fe1 C9 C10 Fe1 0.0 . . . . ? 
 C7 C6 C10 C9 -2.8(7) . . . . ? 
 Fe1 C6 C10 C9 60.6(4) . . . . ? 
 C7 C6 C10 Fe1 -63.4(4) . . . . ? 
 Fe1 C6 C10 Fe1 0.0 . . . . ? 
 C6 Fe1 C10 C9 -117.8(7) . . . . ? 
 C9 Fe1 C10 C9 0.0 . . . . ? 
 C2 Fe1 C10 C9 166.3(4) . . . . ? 
 C5 Fe1 C10 C9 82.2(5) . . . . ? 
 C1 Fe1 C10 C9 125.0(4) . . . . ? 
 C7 Fe1 C10 C9 -78.5(5) . . . . ? 
 C4 Fe1 C10 C9 47.0(8) . . . . ? 
 C8 Fe1 C10 C9 -36.3(4) . . . . ? 
 C3 Fe1 C10 C9 -158.6(8) . . . . ? 
 C6 Fe1 C10 C6 0.0 . . . . ? 
 C9 Fe1 C10 C6 117.8(7) . . . . ? 
 C2 Fe1 C10 C6 -75.9(6) . . . . ? 
 C5 Fe1 C10 C6 -160.0(5) . . . . ? 
 C1 Fe1 C10 C6 -117.2(5) . . . . ? 
 C7 Fe1 C10 C6 39.3(5) . . . . ? 
 C4 Fe1 C10 C6 164.9(6) . . . . ? 
 C8 Fe1 C10 C6 81.6(5) . . . . ? 
 C3 Fe1 C10 C6 -40.7(11) . . . . ? 
 C2 C1 C11 C12 9.5(8) . . . . ? 
 C5 C1 C11 C12 -175.0(5) . . . . ? 
 Fe1 C1 C11 C12 99.4(5) . . . . ? 
 C1 C11 C12 C13 2.4(8) . . . . ? 
 C1 C11 C12 C18 -174.9(5) . . . . ? 
 C17 N1 C13 C14 -4.4(7) . . . . ? 
 C17 N1 C13 C12 175.8(4) . . . . ? 
 C11 C12 C13 N1 -92.0(6) . . . . ? 
 C18 C12 C13 N1 85.5(6) . . . . ? 
 C11 C12 C13 C14 88.2(6) . . . . ? 
 C18 C12 C13 C14 -94.4(6) . . . . ? 
 N1 C13 C14 C15 3.5(8) . . . . ? 
 C12 C13 C14 C15 -176.7(5) . . . . ? 
 C13 C14 C15 C16 -1.1(8) . . . . ? 
 C14 C15 C16 C17 -0.3(8) . . . . ? 
 C13 N1 C17 C16 2.8(7) . . . . ? 
 C15 C16 C17 N1 -0.5(8) . . . . ? 
 C22 N2 C18 C19 1.0(7) . . . . ? 
 C22 N2 C18 C12 178.8(5) . . . . ? 
 C11 C12 C18 N2 -10.3(7) . . . . ? 
 C13 C12 C18 N2 172.2(4) . . . . ? 
 C11 C12 C18 C19 167.5(5) . . . . ? 
 C13 C12 C18 C19 -9.9(7) . . . . ? 
 N2 C18 C19 C20 -1.5(8) . . . . ? 
 C12 C18 C19 C20 -179.3(5) . . . . ? 
 C18 C19 C20 C21 1.2(7) . . . . ? 
 C19 C20 C21 C22 -0.5(8) . . . . ? 
 C18 N2 C22 C21 -0.3(8) . . . . ? 
 C20 C21 C22 N2 0.1(9) . . . . ? 
 
_refine_diff_density_max    0.568 
_refine_diff_density_min   -0.315 
_refine_diff_density_rms    0.082 
