# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_bo4559
_database_code_depnum_ccdc_archive 'CCDC 1509214'
_audit_update_record             
;
2016-10-24 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H18 Fe N2'
_chemical_formula_weight         402.26

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   C222(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.746(2)
_cell_length_b                   19.123(4)
_cell_length_c                   19.154(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3570.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5997
_cell_measurement_theta_min      2.356
_cell_measurement_theta_max      31.502

_exptl_crystal_description       Chip
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22915
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         31.48
_reflns_number_total             5921
_reflns_number_gt                4640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.1160P] where P=(Fo²+2Fc²)/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   0.003(19)
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_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 0.14481(4) 0.03405(2) 0.366387(19) 0.02564(10) Uani 1 1 d . . .
N1 N 0.5158(2) 0.10594(13) 0.33594(13) 0.0277(5) Uani 1 1 d . . .
N2 N 0.5109(2) 0.05832(13) 0.44414(12) 0.0276(5) Uani 1 1 d . . .
C1 C 0.0549(3) 0.08054(18) 0.45158(17) 0.0366(7) Uani 1 1 d . . .
H1 H 0.0708 0.0687 0.4991 0.044 Uiso 1 1 calc R . .
C2 C 0.1282(4) 0.13029(17) 0.41280(18) 0.0404(8) Uani 1 1 d . . .
H2 H 0.2025 0.1579 0.4293 0.048 Uiso 1 1 calc R . .
C3 C 0.0723(4) 0.13203(17) 0.34505(19) 0.0414(8) Uani 1 1 d . . .
H3 H 0.1019 0.1612 0.3078 0.050 Uiso 1 1 calc R . .
C4 C -0.0360(3) 0.08269(17) 0.34210(18) 0.0364(7) Uani 1 1 d . . .
H4 H -0.0915 0.0728 0.3025 0.044 Uiso 1 1 calc R . .
C5 C -0.0466(3) 0.05104(17) 0.40810(17) 0.0345(7) Uani 1 1 d . . .
H5 H -0.1108 0.0160 0.4211 0.041 Uiso 1 1 calc R . .
C6 C 0.2806(3) -0.03929(16) 0.40158(15) 0.0293(6) Uani 1 1 d . . .
H6 H 0.3017 -0.0486 0.4491 0.035 Uiso 1 1 calc R . .
C7 C 0.3488(3) 0.00982(14) 0.35820(14) 0.0277(5) Uani 1 1 d . . .
C8 C 0.2842(3) 0.00804(17) 0.29017(16) 0.0311(6) Uani 1 1 d . . .
H8 H 0.3082 0.0355 0.2507 0.037 Uiso 1 1 calc R . .
C9 C 0.1781(3) -0.04271(17) 0.29401(16) 0.0354(7) Uani 1 1 d . . .
H9 H 0.1184 -0.0549 0.2568 0.042 Uiso 1 1 calc R . .
C10 C 0.1748(3) -0.07240(15) 0.36161(18) 0.0344(7) Uani 1 1 d . . .
H10 H 0.1137 -0.1077 0.3775 0.041 Uiso 1 1 calc R . .
C11 C 0.4584(3) 0.05770(15) 0.37859(14) 0.0266(6) Uani 1 1 d . . .
C12 C 0.6098(3) 0.14107(15) 0.37803(15) 0.0274(6) Uani 1 1 d . . .
C13 C 0.7019(3) 0.19716(14) 0.35988(16) 0.0279(6) Uani 1 1 d . . .
C14 C 0.7105(3) 0.22483(16) 0.29148(17) 0.0340(7) Uani 1 1 d . . .
H14 H 0.6507 0.2082 0.2560 0.041 Uiso 1 1 calc R . .
C15 C 0.8056(4) 0.27590(17) 0.27637(18) 0.0378(7) Uani 1 1 d . . .
H15 H 0.8136 0.2933 0.2301 0.045 Uiso 1 1 calc R . .
C16 C 0.8900(3) 0.30198(17) 0.32894(18) 0.0372(7) Uani 1 1 d . . .
H16 H 0.9541 0.3379 0.3184 0.045 Uiso 1 1 calc R . .
C17 C 0.8820(3) 0.27676(15) 0.39527(18) 0.0336(7) Uani 1 1 d . . .
H17 H 0.9402 0.2957 0.4302 0.040 Uiso 1 1 calc R . .
C18 C 0.7893(3) 0.22313(15) 0.41321(17) 0.0296(6) Uani 1 1 d . . .
C19 C 0.7836(3) 0.19298(15) 0.48433(16) 0.0296(6) Uani 1 1 d . . .
C20 C 0.8696(3) 0.21717(15) 0.53871(16) 0.0352(7) Uani 1 1 d . . .
H20 H 0.9310 0.2548 0.5300 0.042 Uiso 1 1 calc R . .
C21 C 0.8661(4) 0.18733(17) 0.60381(16) 0.0385(7) Uani 1 1 d . . .
H21 H 0.9243 0.2047 0.6396 0.046 Uiso 1 1 calc R . .
C22 C 0.7772(4) 0.13131(18) 0.61795(17) 0.0387(8) Uani 1 1 d . . .
H22 H 0.7762 0.1106 0.6630 0.046 Uiso 1 1 calc R . .
C23 C 0.6915(4) 0.10633(16) 0.56679(16) 0.0335(7) Uani 1 1 d . . .
H23 H 0.6312 0.0685 0.5766 0.040 Uiso 1 1 calc R . .
C24 C 0.6929(3) 0.13701(15) 0.49918(15) 0.0269(6) Uani 1 1 d . . .
C25 C 0.6070(3) 0.11262(14) 0.44386(15) 0.0256(6) Uani 1 1 d . . .


_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 2.043(3) . ?
Fe1 C3 2.044(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C4 2.046(3) . ?
Fe1 C7 2.047(3) . ?
Fe1 C2 2.050(3) . ?
Fe1 C1 2.055(3) . ?
Fe1 C8 2.056(3) . ?
Fe1 C5 2.056(3) . ?
Fe1 C10 2.059(3) . ?
N1 C11 1.353(4) . ?
N1 C12 1.393(4) . ?
N2 C11 1.356(4) . ?
N2 C25 1.398(4) . ?
C1 C2 1.403(5) . ?
C1 C5 1.411(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.419(4) . ?
C6 C10 1.432(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.448(4) . ?
C7 C11 1.460(4) . ?
C8 C9 1.420(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C25 1.374(4) . ?
C12 C13 1.441(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.480(5) . ?
C19 C20 1.415(4) . ?
C19 C24 1.417(4) . ?
C20 C21 1.372(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.429(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
C6 Fe1 C3 156.85(14) . . ?
C6 Fe1 C9 68.17(12) . . ?
C3 Fe1 C9 125.26(14) . . ?
C6 Fe1 C4 160.93(13) . . ?
C3 Fe1 C4 40.52(15) . . ?
C9 Fe1 C4 107.99(13) . . ?
C6 Fe1 C7 40.60(11) . . ?
C3 Fe1 C7 121.88(13) . . ?
C9 Fe1 C7 68.38(11) . . ?
C4 Fe1 C7 157.18(13) . . ?
C6 Fe1 C2 121.62(14) . . ?
C3 Fe1 C2 40.23(15) . . ?
C9 Fe1 C2 161.95(14) . . ?
C4 Fe1 C2 67.83(14) . . ?
C7 Fe1 C2 108.24(13) . . ?
C6 Fe1 C1 108.15(13) . . ?
C3 Fe1 C1 67.33(14) . . ?
C9 Fe1 C1 156.45(13) . . ?
C4 Fe1 C1 67.45(13) . . ?
C7 Fe1 C1 124.96(12) . . ?
C2 Fe1 C1 39.97(14) . . ?
C6 Fe1 C8 68.89(12) . . ?
C3 Fe1 C8 107.97(14) . . ?
C9 Fe1 C8 40.52(12) . . ?
C4 Fe1 C8 121.18(13) . . ?
C7 Fe1 C8 41.32(11) . . ?
C2 Fe1 C8 125.26(14) . . ?
C1 Fe1 C8 161.96(13) . . ?
C6 Fe1 C5 124.63(13) . . ?
C3 Fe1 C5 67.60(14) . . ?
C9 Fe1 C5 121.40(12) . . ?
C4 Fe1 C5 40.08(14) . . ?
C7 Fe1 C5 161.25(12) . . ?
C2 Fe1 C5 67.55(14) . . ?
C1 Fe1 C5 40.15(13) . . ?
C8 Fe1 C5 156.11(13) . . ?
C6 Fe1 C10 40.87(12) . . ?
C3 Fe1 C10 161.21(14) . . ?
C9 Fe1 C10 40.32(13) . . ?
C4 Fe1 C10 124.17(13) . . ?
C7 Fe1 C10 68.59(11) . . ?
C2 Fe1 C10 156.66(14) . . ?
C1 Fe1 C10 121.58(14) . . ?
C8 Fe1 C10 68.61(13) . . ?
C5 Fe1 C10 107.60(13) . . ?
C11 N1 C12 104.6(2) . . ?
C11 N2 C25 104.8(2) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 Fe1 69.85(18) . . ?
C5 C1 Fe1 69.96(18) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe1 C1 H1 126.0 . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 Fe1 70.18(18) . . ?
C3 C2 Fe1 69.64(18) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Fe1 70.13(19) . . ?
C4 C3 Fe1 69.82(18) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.6 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 70.32(18) . . ?
C3 C4 Fe1 69.66(19) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 125.5 . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 69.59(18) . . ?
C1 C5 Fe1 69.89(18) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 108.5(3) . . ?
C7 C6 Fe1 69.86(16) . . ?
C10 C6 Fe1 70.15(16) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 C11 126.9(3) . . ?
C8 C7 C11 125.0(3) . . ?
C6 C7 Fe1 69.54(16) . . ?
C8 C7 Fe1 69.65(15) . . ?
C11 C7 Fe1 123.22(19) . . ?
C9 C8 C7 106.6(3) . . ?
C9 C8 Fe1 69.34(16) . . ?
C7 C8 Fe1 69.03(15) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 109.8(3) . . ?
C10 C9 Fe1 70.35(16) . . ?
C8 C9 Fe1 70.14(16) . . ?
C10 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.2(3) . . ?
C9 C10 Fe1 69.33(17) . . ?
C6 C10 Fe1 68.98(16) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.8 . . ?
N1 C11 N2 113.4(3) . . ?
N1 C11 C7 124.6(3) . . ?
N2 C11 C7 122.0(3) . . ?
C25 C12 N1 109.1(3) . . ?
C25 C12 C13 121.9(3) . . ?
N1 C12 C13 129.0(3) . . ?
C14 C13 C18 120.0(3) . . ?
C14 C13 C12 122.6(3) . . ?
C18 C13 C12 117.4(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C19 122.1(3) . . ?
C13 C18 C19 120.2(3) . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C18 121.9(3) . . ?
C24 C19 C18 120.1(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.0(3) . . ?
C19 C24 C25 117.6(3) . . ?
C23 C24 C25 122.4(3) . . ?
C12 C25 N2 108.1(2) . . ?
C12 C25 C24 122.7(3) . . ?
N2 C25 C24 129.2(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
C6 Fe1 C1 C2 117.9(2) . . . . ?
C3 Fe1 C1 C2 -37.8(2) . . . . ?
C9 Fe1 C1 C2 -165.3(3) . . . . ?
C4 Fe1 C1 C2 -81.9(2) . . . . ?
C7 Fe1 C1 C2 76.1(2) . . . . ?
C8 Fe1 C1 C2 40.4(5) . . . . ?
C5 Fe1 C1 C2 -119.5(3) . . . . ?
C10 Fe1 C1 C2 160.8(2) . . . . ?
C6 Fe1 C1 C5 -122.6(2) . . . . ?
C3 Fe1 C1 C5 81.6(2) . . . . ?
C9 Fe1 C1 C5 -45.8(4) . . . . ?
C4 Fe1 C1 C5 37.57(19) . . . . ?
C7 Fe1 C1 C5 -164.39(18) . . . . ?
C2 Fe1 C1 C5 119.5(3) . . . . ?
C8 Fe1 C1 C5 159.9(4) . . . . ?
C10 Fe1 C1 C5 -79.7(2) . . . . ?
C5 C1 C2 C3 0.2(4) . . . . ?
Fe1 C1 C2 C3 59.7(2) . . . . ?
C5 C1 C2 Fe1 -59.5(2) . . . . ?
C6 Fe1 C2 C1 -80.5(2) . . . . ?
C3 Fe1 C2 C1 118.8(3) . . . . ?
C9 Fe1 C2 C1 160.9(4) . . . . ?
C4 Fe1 C2 C1 80.9(2) . . . . ?
C7 Fe1 C2 C1 -123.1(2) . . . . ?
C8 Fe1 C2 C1 -165.76(19) . . . . ?
C5 Fe1 C2 C1 37.4(2) . . . . ?
C10 Fe1 C2 C1 -45.0(4) . . . . ?
C6 Fe1 C2 C3 160.7(2) . . . . ?
C9 Fe1 C2 C3 42.1(5) . . . . ?
C4 Fe1 C2 C3 -37.9(2) . . . . ?
C7 Fe1 C2 C3 118.1(2) . . . . ?
C1 Fe1 C2 C3 -118.8(3) . . . . ?
C8 Fe1 C2 C3 75.5(2) . . . . ?
C5 Fe1 C2 C3 -81.4(2) . . . . ?
C10 Fe1 C2 C3 -163.8(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
Fe1 C2 C3 C4 59.8(2) . . . . ?
C1 C2 C3 Fe1 -60.0(2) . . . . ?
C6 Fe1 C3 C2 -45.6(4) . . . . ?
C9 Fe1 C3 C2 -165.3(2) . . . . ?
C4 Fe1 C3 C2 118.9(3) . . . . ?
C7 Fe1 C3 C2 -80.5(2) . . . . ?
C1 Fe1 C3 C2 37.6(2) . . . . ?
C8 Fe1 C3 C2 -123.8(2) . . . . ?
C5 Fe1 C3 C2 81.2(2) . . . . ?
C10 Fe1 C3 C2 159.9(4) . . . . ?
C6 Fe1 C3 C4 -164.5(3) . . . . ?
C9 Fe1 C3 C4 75.8(2) . . . . ?
C7 Fe1 C3 C4 160.55(18) . . . . ?
C2 Fe1 C3 C4 -118.9(3) . . . . ?
C1 Fe1 C3 C4 -81.3(2) . . . . ?
C8 Fe1 C3 C4 117.3(2) . . . . ?
C5 Fe1 C3 C4 -37.68(19) . . . . ?
C10 Fe1 C3 C4 41.0(5) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 60.2(2) . . . . ?
C2 C3 C4 Fe1 -60.0(2) . . . . ?
C6 Fe1 C4 C5 42.6(5) . . . . ?
C3 Fe1 C4 C5 -118.6(3) . . . . ?
C9 Fe1 C4 C5 117.70(19) . . . . ?
C7 Fe1 C4 C5 -165.4(3) . . . . ?
C2 Fe1 C4 C5 -81.0(2) . . . . ?
C1 Fe1 C4 C5 -37.64(19) . . . . ?
C8 Fe1 C4 C5 160.17(18) . . . . ?
C10 Fe1 C4 C5 76.2(2) . . . . ?
C6 Fe1 C4 C3 161.3(4) . . . . ?
C9 Fe1 C4 C3 -123.7(2) . . . . ?
C7 Fe1 C4 C3 -46.8(4) . . . . ?
C2 Fe1 C4 C3 37.6(2) . . . . ?
C1 Fe1 C4 C3 81.0(2) . . . . ?
C8 Fe1 C4 C3 -81.2(2) . . . . ?
C5 Fe1 C4 C3 118.6(3) . . . . ?
C10 Fe1 C4 C3 -165.2(2) . . . . ?
C3 C4 C5 C1 -0.2(4) . . . . ?
Fe1 C4 C5 C1 59.6(2) . . . . ?
C3 C4 C5 Fe1 -59.8(2) . . . . ?
C2 C1 C5 C4 0.0(4) . . . . ?
Fe1 C1 C5 C4 -59.5(2) . . . . ?
C2 C1 C5 Fe1 59.5(2) . . . . ?
C6 Fe1 C5 C4 -164.40(18) . . . . ?
C3 Fe1 C5 C4 38.09(19) . . . . ?
C9 Fe1 C5 C4 -80.6(2) . . . . ?
C7 Fe1 C5 C4 162.3(3) . . . . ?
C2 Fe1 C5 C4 81.8(2) . . . . ?
C1 Fe1 C5 C4 119.0(3) . . . . ?
C8 Fe1 C5 C4 -45.8(4) . . . . ?
C10 Fe1 C5 C4 -122.56(19) . . . . ?
C6 Fe1 C5 C1 76.6(2) . . . . ?
C3 Fe1 C5 C1 -80.9(2) . . . . ?
C9 Fe1 C5 C1 160.4(2) . . . . ?
C4 Fe1 C5 C1 -119.0(3) . . . . ?
C7 Fe1 C5 C1 43.3(5) . . . . ?
C2 Fe1 C5 C1 -37.2(2) . . . . ?
C8 Fe1 C5 C1 -164.8(3) . . . . ?
C10 Fe1 C5 C1 118.4(2) . . . . ?
C3 Fe1 C6 C7 -48.4(4) . . . . ?
C9 Fe1 C6 C7 81.80(18) . . . . ?
C4 Fe1 C6 C7 163.7(4) . . . . ?
C2 Fe1 C6 C7 -81.2(2) . . . . ?
C1 Fe1 C6 C7 -122.97(18) . . . . ?
C8 Fe1 C6 C7 38.12(16) . . . . ?
C5 Fe1 C6 C7 -164.28(17) . . . . ?
C10 Fe1 C6 C7 119.4(2) . . . . ?
C3 Fe1 C6 C10 -167.8(3) . . . . ?
C9 Fe1 C6 C10 -37.61(18) . . . . ?
C4 Fe1 C6 C10 44.3(5) . . . . ?
C7 Fe1 C6 C10 -119.4(2) . . . . ?
C2 Fe1 C6 C10 159.4(2) . . . . ?
C1 Fe1 C6 C10 117.6(2) . . . . ?
C8 Fe1 C6 C10 -81.29(19) . . . . ?
C5 Fe1 C6 C10 76.3(2) . . . . ?
C10 C6 C7 C8 0.5(3) . . . . ?
Fe1 C6 C7 C8 -59.27(19) . . . . ?
C10 C6 C7 C11 176.6(3) . . . . ?
Fe1 C6 C7 C11 116.8(3) . . . . ?
C10 C6 C7 Fe1 59.75(19) . . . . ?
C3 Fe1 C7 C6 159.76(18) . . . . ?
C9 Fe1 C7 C6 -81.24(19) . . . . ?
C4 Fe1 C7 C6 -166.3(3) . . . . ?
C2 Fe1 C7 C6 117.63(19) . . . . ?
C1 Fe1 C7 C6 76.6(2) . . . . ?
C8 Fe1 C7 C6 -119.3(2) . . . . ?
C5 Fe1 C7 C6 43.9(4) . . . . ?
C10 Fe1 C7 C6 -37.75(18) . . . . ?
C6 Fe1 C7 C8 119.3(2) . . . . ?
C3 Fe1 C7 C8 -81.0(2) . . . . ?
C9 Fe1 C7 C8 38.04(18) . . . . ?
C4 Fe1 C7 C8 -47.1(4) . . . . ?
C2 Fe1 C7 C8 -123.08(19) . . . . ?
C1 Fe1 C7 C8 -164.12(19) . . . . ?
C5 Fe1 C7 C8 163.2(3) . . . . ?
C10 Fe1 C7 C8 81.53(19) . . . . ?
C6 Fe1 C7 C11 -121.5(3) . . . . ?
C3 Fe1 C7 C11 38.3(3) . . . . ?
C9 Fe1 C7 C11 157.3(3) . . . . ?
C4 Fe1 C7 C11 72.2(4) . . . . ?
C2 Fe1 C7 C11 -3.9(3) . . . . ?
C1 Fe1 C7 C11 -44.9(3) . . . . ?
C8 Fe1 C7 C11 119.2(3) . . . . ?
C5 Fe1 C7 C11 -77.6(4) . . . . ?
C10 Fe1 C7 C11 -159.2(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C11 C7 C8 C9 -176.4(3) . . . . ?
Fe1 C7 C8 C9 -59.43(19) . . . . ?
C6 C7 C8 Fe1 59.20(19) . . . . ?
C11 C7 C8 Fe1 -117.0(3) . . . . ?
C6 Fe1 C8 C9 80.7(2) . . . . ?
C3 Fe1 C8 C9 -123.7(2) . . . . ?
C4 Fe1 C8 C9 -81.2(2) . . . . ?
C7 Fe1 C8 C9 118.2(3) . . . . ?
C2 Fe1 C8 C9 -164.8(2) . . . . ?
C1 Fe1 C8 C9 164.5(4) . . . . ?
C5 Fe1 C8 C9 -48.6(4) . . . . ?
C10 Fe1 C8 C9 36.67(19) . . . . ?
C6 Fe1 C8 C7 -37.48(17) . . . . ?
C3 Fe1 C8 C7 118.2(2) . . . . ?
C9 Fe1 C8 C7 -118.2(3) . . . . ?
C4 Fe1 C8 C7 160.61(18) . . . . ?
C2 Fe1 C8 C7 77.1(2) . . . . ?
C1 Fe1 C8 C7 46.4(5) . . . . ?
C5 Fe1 C8 C7 -166.7(3) . . . . ?
C10 Fe1 C8 C7 -81.48(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
Fe1 C8 C9 C10 -59.3(2) . . . . ?
C7 C8 C9 Fe1 59.23(19) . . . . ?
C6 Fe1 C9 C10 38.11(17) . . . . ?
C3 Fe1 C9 C10 -163.48(19) . . . . ?
C4 Fe1 C9 C10 -122.01(19) . . . . ?
C7 Fe1 C9 C10 81.97(18) . . . . ?
C2 Fe1 C9 C10 164.5(4) . . . . ?
C1 Fe1 C9 C10 -47.3(4) . . . . ?
C8 Fe1 C9 C10 120.7(3) . . . . ?
C5 Fe1 C9 C10 -80.1(2) . . . . ?
C6 Fe1 C9 C8 -82.63(19) . . . . ?
C3 Fe1 C9 C8 75.8(2) . . . . ?
C4 Fe1 C9 C8 117.3(2) . . . . ?
C7 Fe1 C9 C8 -38.77(18) . . . . ?
C2 Fe1 C9 C8 43.8(5) . . . . ?
C1 Fe1 C9 C8 -168.1(3) . . . . ?
C5 Fe1 C9 C8 159.16(19) . . . . ?
C10 Fe1 C9 C8 -120.7(3) . . . . ?
C8 C9 C10 C6 0.4(3) . . . . ?
Fe1 C9 C10 C6 -58.80(19) . . . . ?
C8 C9 C10 Fe1 59.2(2) . . . . ?
C7 C6 C10 C9 -0.5(3) . . . . ?
Fe1 C6 C10 C9 59.0(2) . . . . ?
C7 C6 C10 Fe1 -59.57(19) . . . . ?
C6 Fe1 C10 C9 -118.9(3) . . . . ?
C3 Fe1 C10 C9 46.1(5) . . . . ?
C4 Fe1 C10 C9 77.1(2) . . . . ?
C7 Fe1 C10 C9 -81.39(18) . . . . ?
C2 Fe1 C10 C9 -167.9(3) . . . . ?
C1 Fe1 C10 C9 159.83(18) . . . . ?
C8 Fe1 C10 C9 -36.85(17) . . . . ?
C5 Fe1 C10 C9 118.10(18) . . . . ?
C3 Fe1 C10 C6 165.0(4) . . . . ?
C9 Fe1 C10 C6 118.9(3) . . . . ?
C4 Fe1 C10 C6 -163.99(18) . . . . ?
C7 Fe1 C10 C6 37.51(17) . . . . ?
C2 Fe1 C10 C6 -49.0(4) . . . . ?
C1 Fe1 C10 C6 -81.3(2) . . . . ?
C8 Fe1 C10 C6 82.04(19) . . . . ?
C5 Fe1 C10 C6 -123.00(19) . . . . ?
C12 N1 C11 N2 -1.5(3) . . . . ?
C12 N1 C11 C7 177.4(3) . . . . ?
C25 N2 C11 N1 1.7(3) . . . . ?
C25 N2 C11 C7 -177.2(2) . . . . ?
C6 C7 C11 N1 -176.8(3) . . . . ?
C8 C7 C11 N1 -1.3(4) . . . . ?
Fe1 C7 C11 N1 -88.5(3) . . . . ?
C6 C7 C11 N2 2.1(4) . . . . ?
C8 C7 C11 N2 177.5(3) . . . . ?
Fe1 C7 C11 N2 90.3(3) . . . . ?
C11 N1 C12 C25 0.6(3) . . . . ?
C11 N1 C12 C13 178.9(3) . . . . ?
C25 C12 C13 C14 177.0(3) . . . . ?
N1 C12 C13 C14 -1.1(5) . . . . ?
C25 C12 C13 C18 -1.0(4) . . . . ?
N1 C12 C13 C18 -179.1(3) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C12 C13 C14 C15 -176.6(3) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C16 C17 C18 C19 177.2(3) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
C12 C13 C18 C17 178.4(3) . . . . ?
C14 C13 C18 C19 -178.2(3) . . . . ?
C12 C13 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C13 C18 C19 C20 179.6(3) . . . . ?
C17 C18 C19 C24 -177.2(3) . . . . ?
C13 C18 C19 C24 1.3(4) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 -178.0(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C18 C19 C24 C23 177.5(3) . . . . ?
C20 C19 C24 C25 -179.6(2) . . . . ?
C18 C19 C24 C25 -1.3(4) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
N1 C12 C25 N2 0.4(3) . . . . ?
C13 C12 C25 N2 -178.1(2) . . . . ?
N1 C12 C25 C24 179.5(2) . . . . ?
C13 C12 C25 C24 1.0(4) . . . . ?
C11 N2 C25 C12 -1.2(3) . . . . ?
C11 N2 C25 C24 179.7(3) . . . . ?
C19 C24 C25 C12 0.2(4) . . . . ?
C23 C24 C25 C12 -178.6(3) . . . . ?
C19 C24 C25 N2 179.1(3) . . . . ?
C23 C24 C25 N2 0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        31.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.076
