# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_wanghd031314_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Fe N4'
_chemical_formula_weight         331.18

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   5.8931(13)
_cell_length_b                   20.199(4)
_cell_length_c                   11.950(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.215(4)
_cell_angle_gamma                90.00
_cell_volume                     1421.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6565
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19469
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3511
_reflns_number_gt                2959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0438P)²+0.6794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3511
_refine_ls_number_parameters     199
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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 0.60764(4) 0.819163(13) 0.89503(2) 0.02902(10) Uani 1 1 d . . .
N1 N 0.1668(3) 0.65836(9) 0.92115(15) 0.0380(4) Uani 1 1 d . . .
N2 N 0.1455(3) 0.60866(9) 0.99021(15) 0.0383(4) Uani 1 1 d . . .
N3 N 0.3562(3) 0.59507(8) 1.03411(13) 0.0296(3) Uani 1 1 d . . .
C15 C 0.3880(3) 0.54418(9) 1.11584(15) 0.0309(4) Uani 1 1 d . . .
C1 C 0.8522(5) 0.82542(13) 1.0197(2) 0.0576(7) Uani 1 1 d . . .
H1 H 0.9710 0.7957 1.0321 0.069 Uiso 1 1 calc R . .
C2 C 0.8574(5) 0.88096(13) 0.9534(2) 0.0563(6) Uani 1 1 d . . .
H2 H 0.9813 0.8948 0.9135 0.068 Uiso 1 1 calc R . .
C3 C 0.6513(5) 0.91311(13) 0.9552(2) 0.0631(7) Uani 1 1 d U . .
H3 H 0.6126 0.9521 0.9177 0.076 Uiso 1 1 calc R . .
C4 C 0.5087(5) 0.87590(17) 1.0247(2) 0.0712(8) Uani 1 1 d U . .
H4 H 0.3591 0.8855 1.0407 0.085 Uiso 1 1 calc R . .
C5 C 0.6385(6) 0.82123(15) 1.0650(2) 0.0672(9) Uani 1 1 d . . .
H5 H 0.5897 0.7884 1.1131 0.081 Uiso 1 1 calc R . .
C6 C 0.4627(4) 0.82389(10) 0.73646(17) 0.0376(4) Uani 1 1 d . . .
H6 H 0.4160 0.8622 0.6990 0.045 Uiso 1 1 calc R . .
C7 C 0.6815(4) 0.79487(11) 0.73453(17) 0.0374(4) Uani 1 1 d . . .
H7 H 0.8030 0.8109 0.6951 0.045 Uiso 1 1 calc R . .
C8 C 0.6843(3) 0.73734(10) 0.80281(16) 0.0333(4) Uani 1 1 d . . .
H8 H 0.8073 0.7092 0.8159 0.040 Uiso 1 1 calc R . .
C9 C 0.4643(3) 0.73045(9) 0.84788(15) 0.0294(4) Uani 1 1 d . . .
C10 C 0.3899(3) 0.67711(9) 0.92021(15) 0.0292(4) Uani 1 1 d . . .
C11 C 0.2114(4) 0.50201(10) 1.13935(18) 0.0400(5) Uani 1 1 d . . .
H11 H 0.0692 0.5064 1.1036 0.048 Uiso 1 1 calc R . .
C12 C 0.2546(4) 0.45316(11) 1.2180(2) 0.0471(5) Uani 1 1 d . . .
H12 H 0.1414 0.4233 1.2360 0.056 Uiso 1 1 calc R . .
C13 C 0.4669(4) 0.44904(13) 1.2694(2) 0.0513(6) Uani 1 1 d . . .
H13 H 0.4998 0.4166 1.3229 0.062 Uiso 1 1 calc R . .
C14 C 0.6286(4) 0.49374(13) 1.2400(2) 0.0537(6) Uani 1 1 d . . .
H14 H 0.7716 0.4908 1.2755 0.064 Uiso 1 1 calc R . .
N4 N 0.5939(3) 0.54174(10) 1.16311(16) 0.0454(4) Uani 1 1 d . . .
C16 C 0.5120(3) 0.63705(9) 0.99253(16) 0.0304(4) Uani 1 1 d . . .
H16 H 0.6673 0.6383 1.0095 0.036 Uiso 1 1 calc R . .
C17 C 0.3279(3) 0.78421(10) 0.80562(16) 0.0339(4) Uani 1 1 d . . .
H17 H 0.1692 0.7926 0.8227 0.041 Uiso 1 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 C4 2.031(2) . ?
Fe1 C2 2.033(2) . ?
Fe1 C5 2.033(3) . ?
Fe1 C1 2.036(2) . ?
Fe1 C3 2.042(2) . ?
Fe1 C7 2.043(2) . ?
Fe1 C8 2.0466(19) . ?
Fe1 C6 2.050(2) . ?
Fe1 C9 2.0508(19) . ?
Fe1 C17 2.0545(19) . ?
N1 N2 1.309(2) . ?
N1 C10 1.368(2) . ?
N2 N3 1.357(2) . ?
N3 C16 1.358(2) . ?
N3 C15 1.425(2) . ?
C15 N4 1.320(3) . ?
C15 C11 1.382(3) . ?
C1 C2 1.374(4) . ?
C1 C5 1.393(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C17 1.417(3) . ?
C6 C7 1.417(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.420(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.430(3) . ?
C8 H8 0.9300 . ?
C9 C17 1.431(3) . ?
C9 C10 1.459(3) . ?
C10 C16 1.368(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C14 N4 1.346(3) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?

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
C4 Fe1 C2 67.48(12) . . ?
C4 Fe1 C5 40.81(13) . . ?
C2 Fe1 C5 66.96(11) . . ?
C4 Fe1 C1 67.82(12) . . ?
C2 Fe1 C1 39.47(11) . . ?
C5 Fe1 C1 40.02(12) . . ?
C4 Fe1 C3 40.79(13) . . ?
C2 Fe1 C3 39.55(11) . . ?
C5 Fe1 C3 67.90(12) . . ?
C1 Fe1 C3 66.97(11) . . ?
C4 Fe1 C7 158.41(13) . . ?
C2 Fe1 C7 106.98(10) . . ?
C5 Fe1 C7 158.28(12) . . ?
C1 Fe1 C7 122.10(11) . . ?
C3 Fe1 C7 121.69(11) . . ?
C4 Fe1 C8 160.46(12) . . ?
C2 Fe1 C8 120.57(10) . . ?
C5 Fe1 C8 122.79(11) . . ?
C1 Fe1 C8 106.22(10) . . ?
C3 Fe1 C8 155.87(11) . . ?
C7 Fe1 C8 40.62(8) . . ?
C4 Fe1 C6 123.88(12) . . ?
C2 Fe1 C6 123.98(10) . . ?
C5 Fe1 C6 160.13(13) . . ?
C1 Fe1 C6 158.59(11) . . ?
C3 Fe1 C6 108.93(10) . . ?
C7 Fe1 C6 40.51(8) . . ?
C8 Fe1 C6 68.45(8) . . ?
C4 Fe1 C9 125.12(11) . . ?
C2 Fe1 C9 156.35(10) . . ?
C5 Fe1 C9 108.21(9) . . ?
C1 Fe1 C9 121.85(9) . . ?
C3 Fe1 C9 162.49(11) . . ?
C7 Fe1 C9 68.45(8) . . ?
C8 Fe1 C9 40.86(7) . . ?
C6 Fe1 C9 68.55(8) . . ?
C4 Fe1 C17 110.03(10) . . ?
C2 Fe1 C17 160.96(10) . . ?
C5 Fe1 C17 124.45(11) . . ?
C1 Fe1 C17 158.87(10) . . ?
C3 Fe1 C17 126.15(10) . . ?
C7 Fe1 C17 67.98(8) . . ?
C8 Fe1 C17 68.40(8) . . ?
C6 Fe1 C17 40.38(8) . . ?
C9 Fe1 C17 40.81(7) . . ?
N2 N1 C10 109.47(16) . . ?
N1 N2 N3 106.86(15) . . ?
N2 N3 C16 110.71(15) . . ?
N2 N3 C15 120.31(15) . . ?
C16 N3 C15 128.93(16) . . ?
N4 C15 C11 125.26(19) . . ?
N4 C15 N3 114.48(17) . . ?
C11 C15 N3 120.26(17) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 Fe1 70.14(14) . . ?
C5 C1 Fe1 69.87(15) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe1 C1 H1 125.7 . . ?
C1 C2 C3 109.6(3) . . ?
C1 C2 Fe1 70.39(14) . . ?
C3 C2 Fe1 70.58(15) . . ?
C1 C2 H2 125.2 . . ?
C3 C2 H2 125.2 . . ?
Fe1 C2 H2 125.4 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 Fe1 69.87(14) . . ?
C4 C3 Fe1 69.19(15) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 106.7(2) . . ?
C5 C4 Fe1 69.67(15) . . ?
C3 C4 Fe1 70.02(15) . . ?
C5 C4 H4 126.6 . . ?
C3 C4 H4 126.6 . . ?
Fe1 C4 H4 125.3 . . ?
C1 C5 C4 107.7(2) . . ?
C1 C5 Fe1 70.11(15) . . ?
C4 C5 Fe1 69.52(15) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 125.8 . . ?
C17 C6 C7 107.85(17) . . ?
C17 C6 Fe1 69.97(11) . . ?
C7 C6 Fe1 69.46(11) . . ?
C17 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.64(18) . . ?
C6 C7 Fe1 70.03(12) . . ?
C8 C7 Fe1 69.83(11) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 107.78(17) . . ?
C7 C8 Fe1 69.55(12) . . ?
C9 C8 Fe1 69.73(11) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C17 107.34(17) . . ?
C8 C9 C10 126.33(17) . . ?
C17 C9 C10 126.29(17) . . ?
C8 C9 Fe1 69.41(11) . . ?
C17 C9 Fe1 69.74(11) . . ?
C10 C9 Fe1 127.76(13) . . ?
C16 C10 N1 108.24(17) . . ?
C16 C10 C9 130.42(17) . . ?
N1 C10 C9 121.32(17) . . ?
C12 C11 C15 117.3(2) . . ?
C12 C11 H11 121.3 . . ?
C15 C11 H11 121.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N4 C14 C13 124.2(2) . . ?
N4 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C15 N4 C14 115.6(2) . . ?
N3 C16 C10 104.72(16) . . ?
N3 C16 H16 127.6 . . ?
C10 C16 H16 127.6 . . ?
C6 C17 C9 108.38(17) . . ?
C6 C17 Fe1 69.66(11) . . ?
C9 C17 Fe1 69.46(10) . . ?
C6 C17 H17 125.8 . . ?
C9 C17 H17 125.8 . . ?
Fe1 C17 H17 125.8 . . ?

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 N1 N2 N3 -0.1(2) . . . . ?
N1 N2 N3 C16 0.3(2) . . . . ?
N1 N2 N3 C15 177.98(16) . . . . ?
N2 N3 C15 N4 -171.17(18) . . . . ?
C16 N3 C15 N4 6.0(3) . . . . ?
N2 N3 C15 C11 9.3(3) . . . . ?
C16 N3 C15 C11 -173.53(19) . . . . ?
C4 Fe1 C1 C2 -81.0(2) . . . . ?
C5 Fe1 C1 C2 -119.3(2) . . . . ?
C3 Fe1 C1 C2 -36.70(18) . . . . ?
C7 Fe1 C1 C2 77.33(19) . . . . ?
C8 Fe1 C1 C2 118.68(17) . . . . ?
C6 Fe1 C1 C2 46.5(3) . . . . ?
C9 Fe1 C1 C2 160.39(15) . . . . ?
C17 Fe1 C1 C2 -169.4(2) . . . . ?
C4 Fe1 C1 C5 38.22(18) . . . . ?
C2 Fe1 C1 C5 119.3(2) . . . . ?
C3 Fe1 C1 C5 82.57(19) . . . . ?
C7 Fe1 C1 C5 -163.41(16) . . . . ?
C8 Fe1 C1 C5 -122.05(17) . . . . ?
C6 Fe1 C1 C5 165.8(2) . . . . ?
C9 Fe1 C1 C5 -80.34(19) . . . . ?
C17 Fe1 C1 C5 -50.1(3) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
Fe1 C1 C2 C3 59.88(18) . . . . ?
C5 C1 C2 Fe1 -59.65(18) . . . . ?
C4 Fe1 C2 C1 82.0(2) . . . . ?
C5 Fe1 C2 C1 37.56(18) . . . . ?
C3 Fe1 C2 C1 120.3(3) . . . . ?
C7 Fe1 C2 C1 -120.21(17) . . . . ?
C8 Fe1 C2 C1 -78.06(19) . . . . ?
C6 Fe1 C2 C1 -161.38(16) . . . . ?
C9 Fe1 C2 C1 -45.3(3) . . . . ?
C17 Fe1 C2 C1 168.3(3) . . . . ?
C4 Fe1 C2 C3 -38.27(19) . . . . ?
C5 Fe1 C2 C3 -82.7(2) . . . . ?
C1 Fe1 C2 C3 -120.3(3) . . . . ?
C7 Fe1 C2 C3 119.52(17) . . . . ?
C8 Fe1 C2 C3 161.68(16) . . . . ?
C6 Fe1 C2 C3 78.4(2) . . . . ?
C9 Fe1 C2 C3 -165.6(2) . . . . ?
C17 Fe1 C2 C3 48.0(4) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
Fe1 C2 C3 C4 59.16(17) . . . . ?
C1 C2 C3 Fe1 -59.76(18) . . . . ?
C4 Fe1 C3 C2 118.9(2) . . . . ?
C5 Fe1 C3 C2 80.12(19) . . . . ?
C1 Fe1 C3 C2 36.63(17) . . . . ?
C7 Fe1 C3 C2 -77.96(19) . . . . ?
C8 Fe1 C3 C2 -41.5(3) . . . . ?
C6 Fe1 C3 C2 -120.84(17) . . . . ?
C9 Fe1 C3 C2 160.6(3) . . . . ?
C17 Fe1 C3 C2 -162.53(15) . . . . ?
C2 Fe1 C3 C4 -118.9(2) . . . . ?
C5 Fe1 C3 C4 -38.74(18) . . . . ?
C1 Fe1 C3 C4 -82.23(19) . . . . ?
C7 Fe1 C3 C4 163.18(16) . . . . ?
C8 Fe1 C3 C4 -160.3(2) . . . . ?
C6 Fe1 C3 C4 120.30(18) . . . . ?
C9 Fe1 C3 C4 41.7(4) . . . . ?
C17 Fe1 C3 C4 78.6(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
Fe1 C3 C4 C5 60.32(17) . . . . ?
C2 C3 C4 Fe1 -59.59(18) . . . . ?
C2 Fe1 C4 C5 -80.33(18) . . . . ?
C1 Fe1 C4 C5 -37.51(17) . . . . ?
C3 Fe1 C4 C5 -117.5(2) . . . . ?
C7 Fe1 C4 C5 -159.5(2) . . . . ?
C8 Fe1 C4 C5 38.2(4) . . . . ?
C6 Fe1 C4 C5 162.90(16) . . . . ?
C9 Fe1 C4 C5 76.70(19) . . . . ?
C17 Fe1 C4 C5 119.94(17) . . . . ?
C2 Fe1 C4 C3 37.13(16) . . . . ?
C5 Fe1 C4 C3 117.5(2) . . . . ?
C1 Fe1 C4 C3 79.96(18) . . . . ?
C7 Fe1 C4 C3 -42.0(3) . . . . ?
C8 Fe1 C4 C3 155.7(3) . . . . ?
C6 Fe1 C4 C3 -79.64(19) . . . . ?
C9 Fe1 C4 C3 -165.83(14) . . . . ?
C17 Fe1 C4 C3 -122.60(16) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Fe1 C1 C5 C4 -59.58(18) . . . . ?
C2 C1 C5 Fe1 59.81(18) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
Fe1 C4 C5 C1 59.95(18) . . . . ?
C3 C4 C5 Fe1 -60.54(17) . . . . ?
C4 Fe1 C5 C1 -118.8(2) . . . . ?
C2 Fe1 C5 C1 -37.06(16) . . . . ?
C3 Fe1 C5 C1 -80.03(18) . . . . ?
C7 Fe1 C5 C1 40.8(3) . . . . ?
C8 Fe1 C5 C1 75.50(18) . . . . ?
C6 Fe1 C5 C1 -164.7(2) . . . . ?
C9 Fe1 C5 C1 118.17(16) . . . . ?
C17 Fe1 C5 C1 160.39(14) . . . . ?
C2 Fe1 C5 C4 81.70(19) . . . . ?
C1 Fe1 C5 C4 118.8(2) . . . . ?
C3 Fe1 C5 C4 38.73(17) . . . . ?
C7 Fe1 C5 C4 159.6(2) . . . . ?
C8 Fe1 C5 C4 -165.75(16) . . . . ?
C6 Fe1 C5 C4 -45.9(4) . . . . ?
C9 Fe1 C5 C4 -123.07(17) . . . . ?
C17 Fe1 C5 C4 -80.86(19) . . . . ?
C4 Fe1 C6 C17 -81.22(17) . . . . ?
C2 Fe1 C6 C17 -165.26(14) . . . . ?
C5 Fe1 C6 C17 -46.8(3) . . . . ?
C1 Fe1 C6 C17 161.0(2) . . . . ?
C3 Fe1 C6 C17 -124.02(14) . . . . ?
C7 Fe1 C6 C17 119.02(17) . . . . ?
C8 Fe1 C6 C17 81.58(12) . . . . ?
C9 Fe1 C6 C17 37.51(11) . . . . ?
C4 Fe1 C6 C7 159.76(15) . . . . ?
C2 Fe1 C6 C7 75.72(16) . . . . ?
C5 Fe1 C6 C7 -165.8(3) . . . . ?
C1 Fe1 C6 C7 41.9(3) . . . . ?
C3 Fe1 C6 C7 116.97(15) . . . . ?
C8 Fe1 C6 C7 -37.44(12) . . . . ?
C9 Fe1 C6 C7 -81.51(13) . . . . ?
C17 Fe1 C6 C7 -119.02(17) . . . . ?
C17 C6 C7 C8 -0.3(2) . . . . ?
Fe1 C6 C7 C8 59.35(14) . . . . ?
C17 C6 C7 Fe1 -59.67(14) . . . . ?
C4 Fe1 C7 C6 -51.3(3) . . . . ?
C2 Fe1 C7 C6 -122.83(14) . . . . ?
C5 Fe1 C7 C6 167.0(2) . . . . ?
C1 Fe1 C7 C6 -163.26(14) . . . . ?
C3 Fe1 C7 C6 -82.21(16) . . . . ?
C8 Fe1 C7 C6 119.73(17) . . . . ?
C9 Fe1 C7 C6 81.77(13) . . . . ?
C17 Fe1 C7 C6 37.67(12) . . . . ?
C4 Fe1 C7 C8 -171.0(2) . . . . ?
C2 Fe1 C7 C8 117.44(14) . . . . ?
C5 Fe1 C7 C8 47.3(3) . . . . ?
C1 Fe1 C7 C8 77.01(15) . . . . ?
C3 Fe1 C7 C8 158.06(14) . . . . ?
C6 Fe1 C7 C8 -119.73(17) . . . . ?
C9 Fe1 C7 C8 -37.95(11) . . . . ?
C17 Fe1 C7 C8 -82.06(13) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
Fe1 C7 C8 C9 59.47(13) . . . . ?
C6 C7 C8 Fe1 -59.47(15) . . . . ?
C4 Fe1 C8 C7 170.1(3) . . . . ?
C2 Fe1 C8 C7 -80.35(15) . . . . ?
C5 Fe1 C8 C7 -161.14(15) . . . . ?
C1 Fe1 C8 C7 -120.72(15) . . . . ?
C3 Fe1 C8 C7 -51.0(3) . . . . ?
C6 Fe1 C8 C7 37.34(12) . . . . ?
C9 Fe1 C8 C7 119.03(17) . . . . ?
C17 Fe1 C8 C7 80.91(13) . . . . ?
C4 Fe1 C8 C9 51.1(3) . . . . ?
C2 Fe1 C8 C9 160.62(13) . . . . ?
C5 Fe1 C8 C9 79.83(16) . . . . ?
C1 Fe1 C8 C9 120.25(14) . . . . ?
C3 Fe1 C8 C9 -170.1(2) . . . . ?
C7 Fe1 C8 C9 -119.03(17) . . . . ?
C6 Fe1 C8 C9 -81.69(12) . . . . ?
C17 Fe1 C8 C9 -38.12(11) . . . . ?
C7 C8 C9 C17 0.3(2) . . . . ?
Fe1 C8 C9 C17 59.68(13) . . . . ?
C7 C8 C9 C10 178.25(18) . . . . ?
Fe1 C8 C9 C10 -122.40(19) . . . . ?
C7 C8 C9 Fe1 -59.36(14) . . . . ?
C4 Fe1 C9 C8 -161.45(15) . . . . ?
C2 Fe1 C9 C8 -45.4(3) . . . . ?
C5 Fe1 C9 C8 -119.42(15) . . . . ?
C1 Fe1 C9 C8 -77.55(16) . . . . ?
C3 Fe1 C9 C8 166.4(3) . . . . ?
C7 Fe1 C9 C8 37.74(11) . . . . ?
C6 Fe1 C9 C8 81.43(12) . . . . ?
C17 Fe1 C9 C8 118.56(16) . . . . ?
C4 Fe1 C9 C17 79.99(17) . . . . ?
C2 Fe1 C9 C17 -164.0(2) . . . . ?
C5 Fe1 C9 C17 122.02(15) . . . . ?
C1 Fe1 C9 C17 163.89(14) . . . . ?
C3 Fe1 C9 C17 47.9(4) . . . . ?
C7 Fe1 C9 C17 -80.82(12) . . . . ?
C8 Fe1 C9 C17 -118.56(16) . . . . ?
C6 Fe1 C9 C17 -37.13(12) . . . . ?
C4 Fe1 C9 C10 -40.8(2) . . . . ?
C2 Fe1 C9 C10 75.2(3) . . . . ?
C5 Fe1 C9 C10 1.2(2) . . . . ?
C1 Fe1 C9 C10 43.1(2) . . . . ?
C3 Fe1 C9 C10 -72.9(4) . . . . ?
C7 Fe1 C9 C10 158.37(19) . . . . ?
C8 Fe1 C9 C10 120.6(2) . . . . ?
C6 Fe1 C9 C10 -157.93(19) . . . . ?
C17 Fe1 C9 C10 -120.8(2) . . . . ?
N2 N1 C10 C16 -0.2(2) . . . . ?
N2 N1 C10 C9 178.25(17) . . . . ?
C8 C9 C10 C16 26.1(3) . . . . ?
C17 C9 C10 C16 -156.4(2) . . . . ?
Fe1 C9 C10 C16 -65.0(3) . . . . ?
C8 C9 C10 N1 -151.96(19) . . . . ?
C17 C9 C10 N1 25.6(3) . . . . ?
Fe1 C9 C10 N1 117.03(18) . . . . ?
N4 C15 C11 C12 -0.5(3) . . . . ?
N3 C15 C11 C12 178.95(19) . . . . ?
C15 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 N4 -0.3(4) . . . . ?
C11 C15 N4 C14 0.0(3) . . . . ?
N3 C15 N4 C14 -179.5(2) . . . . ?
C13 C14 N4 C15 0.5(4) . . . . ?
N2 N3 C16 C10 -0.4(2) . . . . ?
C15 N3 C16 C10 -177.80(17) . . . . ?
N1 C10 C16 N3 0.3(2) . . . . ?
C9 C10 C16 N3 -177.87(18) . . . . ?
C7 C6 C17 C9 0.5(2) . . . . ?
Fe1 C6 C17 C9 -58.83(13) . . . . ?
C7 C6 C17 Fe1 59.35(14) . . . . ?
C8 C9 C17 C6 -0.5(2) . . . . ?
C10 C9 C17 C6 -178.45(18) . . . . ?
Fe1 C9 C17 C6 58.95(14) . . . . ?
C8 C9 C17 Fe1 -59.47(13) . . . . ?
C10 C9 C17 Fe1 122.60(19) . . . . ?
C4 Fe1 C17 C6 119.15(16) . . . . ?
C2 Fe1 C17 C6 40.3(3) . . . . ?
C5 Fe1 C17 C6 162.52(15) . . . . ?
C1 Fe1 C17 C6 -160.7(3) . . . . ?
C3 Fe1 C17 C6 76.18(17) . . . . ?
C7 Fe1 C17 C6 -37.79(12) . . . . ?
C8 Fe1 C17 C6 -81.70(13) . . . . ?
C9 Fe1 C17 C6 -119.87(17) . . . . ?
C4 Fe1 C17 C9 -120.98(16) . . . . ?
C2 Fe1 C17 C9 160.2(3) . . . . ?
C5 Fe1 C17 C9 -77.61(17) . . . . ?
C1 Fe1 C17 C9 -40.8(3) . . . . ?
C3 Fe1 C17 C9 -163.95(14) . . . . ?
C7 Fe1 C17 C9 82.08(12) . . . . ?
C8 Fe1 C17 C9 38.17(11) . . . . ?
C6 Fe1 C17 C9 119.87(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 975322'
