# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       xray@chem.iitb.ac.in
_publ_contact_author_name        'Shaikh M. Mobin'
loop_
_publ_author_name
'Kamaljit Singh'
'Paramjit Kaur'
'Mandeep Kaur'
'Griet Depotter'
'Stijn Van Cleuvenbergen'
'Inge Asselberghs'
'Koen Clays'

data_gnu038
_database_code_depnum_ccdc_archive 'CCDC 744896'
#TrackingRef 'gnu038.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H13 Fe N S'
_chemical_formula_weight         319.19

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'
S S 0.1246 0.1234 '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   'P 21/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                   5.78750(10)
_cell_length_b                   25.3720(5)
_cell_length_c                   9.6688(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.188(2)
_cell_angle_gamma                90.00
_cell_volume                     1382.33(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      3.2052
_cell_measurement_theta_max      32.6768

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9340
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2424
_reflns_number_gt                2251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0259P)^2^+0.9094P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2424
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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 0.27572(4) 0.177526(9) 0.03888(3) 0.01507(9) Uani 1 1 d . . .
S1 S 0.66590(8) -0.016058(17) 0.35213(5) 0.01973(11) Uani 1 1 d . . .
N1 N 1.0127(3) -0.11373(8) 0.6104(2) 0.0379(5) Uani 1 1 d . . .
C1 C 0.6448(3) -0.07408(7) 0.44214(19) 0.0203(4) Uani 1 1 d . . .
C2 C 0.8484(3) -0.09622(7) 0.5354(2) 0.0248(4) Uani 1 1 d . . .
C3 C 0.4184(3) -0.09314(7) 0.41299(19) 0.0211(4) Uani 1 1 d . . .
H3 H 0.3727 -0.1245 0.4532 0.025 Uiso 1 1 calc R . .
C4 C 0.2604(3) -0.06109(7) 0.31673(19) 0.0198(4) Uani 1 1 d . . .
H4 H 0.0958 -0.0685 0.2856 0.024 Uiso 1 1 calc R . .
C5 C 0.3670(3) -0.01803(7) 0.27200(18) 0.0178(4) Uani 1 1 d . . .
C6 C 0.2541(3) 0.02202(7) 0.17216(19) 0.0185(4) Uani 1 1 d . . .
H6 H 0.0857 0.0236 0.1516 0.022 Uiso 1 1 calc R . .
C7 C 0.3646(3) 0.05683(7) 0.10654(19) 0.0190(4) Uani 1 1 d . . .
H7 H 0.5328 0.0551 0.1246 0.023 Uiso 1 1 calc R . .
C8 C 0.2460(3) 0.09742(7) 0.00906(18) 0.0171(4) Uani 1 1 d . . .
C9 C 0.0190(3) 0.12064(7) 0.00445(19) 0.0182(4) Uani 1 1 d . . .
H9 H -0.0837 0.1123 0.0652 0.022 Uiso 1 1 calc R . .
C10 C -0.0259(3) 0.15846(7) -0.10715(19) 0.0212(4) Uani 1 1 d . . .
H10 H -0.1640 0.1797 -0.1339 0.025 Uiso 1 1 calc R . .
C11 C 0.1714(3) 0.15900(7) -0.17182(19) 0.0216(4) Uani 1 1 d . . .
H11 H 0.1875 0.1805 -0.2496 0.026 Uiso 1 1 calc R . .
C12 C 0.3398(3) 0.12191(7) -0.10011(19) 0.0195(4) Uani 1 1 d . . .
H12 H 0.4892 0.1145 -0.1208 0.023 Uiso 1 1 calc R . .
C13 C 0.4951(4) 0.19183(8) 0.2328(2) 0.0309(5) Uani 1 1 d . . .
H13 H 0.5725 0.1660 0.2985 0.037 Uiso 1 1 calc R . .
C14 C 0.2686(4) 0.21346(8) 0.2266(2) 0.0275(4) Uani 1 1 d . . .
H14 H 0.1663 0.2047 0.2873 0.033 Uiso 1 1 calc R . .
C15 C 0.2205(3) 0.25040(7) 0.1144(2) 0.0258(4) Uani 1 1 d . . .
H15 H 0.0801 0.2709 0.0867 0.031 Uiso 1 1 calc R . .
C16 C 0.4158(4) 0.25167(8) 0.0505(2) 0.0285(4) Uani 1 1 d . . .
H16 H 0.4308 0.2730 -0.0277 0.034 Uiso 1 1 calc R . .
C17 C 0.5864(3) 0.21529(8) 0.1241(2) 0.0319(5) Uani 1 1 d . . .
H17 H 0.7361 0.2080 0.1037 0.038 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01643(14) 0.01341(14) 0.01466(14) -0.00104(9) 0.00206(9) -0.00074(9)
S1 0.0202(2) 0.0154(2) 0.0229(2) 0.00231(17) 0.00352(17) -0.00017(16)
N1 0.0319(10) 0.0428(11) 0.0404(11) 0.0185(9) 0.0109(8) 0.0104(8)
C1 0.0282(10) 0.0153(9) 0.0189(9) 0.0016(7) 0.0084(7) 0.0041(7)
C2 0.0287(10) 0.0229(10) 0.0260(10) 0.0051(8) 0.0129(8) 0.0037(8)
C3 0.0294(10) 0.0141(9) 0.0228(9) 0.0016(7) 0.0123(8) 0.0009(7)
C4 0.0215(9) 0.0176(9) 0.0220(9) -0.0030(7) 0.0083(7) -0.0010(7)
C5 0.0200(9) 0.0159(9) 0.0180(9) -0.0045(7) 0.0052(7) 0.0016(7)
C6 0.0188(9) 0.0159(9) 0.0200(9) -0.0027(7) 0.0031(7) 0.0013(7)
C7 0.0189(9) 0.0165(9) 0.0210(9) -0.0024(7) 0.0036(7) 0.0032(7)
C8 0.0192(9) 0.0136(8) 0.0179(9) -0.0022(7) 0.0029(7) -0.0015(6)
C9 0.0165(8) 0.0160(9) 0.0211(9) -0.0015(7) 0.0021(7) -0.0032(7)
C10 0.0204(9) 0.0164(9) 0.0227(10) -0.0015(7) -0.0037(7) -0.0010(7)
C11 0.0303(10) 0.0187(9) 0.0138(9) -0.0006(7) 0.0011(7) -0.0048(7)
C12 0.0230(9) 0.0170(9) 0.0189(9) -0.0045(7) 0.0058(7) -0.0022(7)
C13 0.0378(12) 0.0251(10) 0.0215(10) -0.0054(8) -0.0106(8) 0.0022(8)
C14 0.0378(11) 0.0247(10) 0.0223(10) -0.0104(8) 0.0117(8) -0.0074(8)
C15 0.0263(10) 0.0155(9) 0.0334(11) -0.0073(8) 0.0025(8) 0.0003(7)
C16 0.0370(11) 0.0199(10) 0.0285(11) -0.0044(8) 0.0071(8) -0.0137(8)
C17 0.0176(10) 0.0346(12) 0.0419(13) -0.0206(9) 0.0039(8) -0.0068(8)

_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 C10 2.0371(17) . ?
Fe1 C17 2.0379(18) . ?
Fe1 C15 2.0396(18) . ?
Fe1 C12 2.0400(17) . ?
Fe1 C14 2.0402(19) . ?
Fe1 C16 2.0416(18) . ?
Fe1 C13 2.0426(19) . ?
Fe1 C11 2.0432(18) . ?
Fe1 C9 2.0435(17) . ?
Fe1 C8 2.0546(17) . ?
S1 C5 1.7275(18) . ?
S1 C1 1.7285(18) . ?
N1 C2 1.146(3) . ?
C1 C3 1.365(3) . ?
C1 C2 1.426(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(2) . ?
C6 C7 1.333(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.458(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(2) . ?
C8 C12 1.434(2) . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C13 C17 1.411(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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 Fe1 C17 158.31(9) . . ?
C10 Fe1 C15 106.49(8) . . ?
C17 Fe1 C15 67.97(8) . . ?
C10 Fe1 C12 68.58(7) . . ?
C17 Fe1 C12 108.38(8) . . ?
C15 Fe1 C12 158.38(8) . . ?
C10 Fe1 C14 122.33(8) . . ?
C17 Fe1 C14 67.99(8) . . ?
C15 Fe1 C14 40.53(8) . . ?
C12 Fe1 C14 159.85(8) . . ?
C10 Fe1 C16 121.57(8) . . ?
C17 Fe1 C16 40.70(9) . . ?
C15 Fe1 C16 40.33(8) . . ?
C12 Fe1 C16 122.95(8) . . ?
C14 Fe1 C16 68.15(8) . . ?
C10 Fe1 C13 158.94(9) . . ?
C17 Fe1 C13 40.47(9) . . ?
C15 Fe1 C13 68.03(8) . . ?
C12 Fe1 C13 124.00(8) . . ?
C14 Fe1 C13 40.40(8) . . ?
C16 Fe1 C13 68.29(8) . . ?
C10 Fe1 C11 40.77(8) . . ?
C17 Fe1 C11 122.96(8) . . ?
C15 Fe1 C11 122.04(8) . . ?
C12 Fe1 C11 40.61(7) . . ?
C14 Fe1 C11 158.22(8) . . ?
C16 Fe1 C11 106.86(8) . . ?
C13 Fe1 C11 159.47(8) . . ?
C10 Fe1 C9 40.82(7) . . ?
C17 Fe1 C9 159.97(8) . . ?
C15 Fe1 C9 122.08(7) . . ?
C12 Fe1 C9 68.82(7) . . ?
C14 Fe1 C9 107.40(8) . . ?
C16 Fe1 C9 157.63(8) . . ?
C13 Fe1 C9 123.47(8) . . ?
C11 Fe1 C9 68.69(7) . . ?
C10 Fe1 C8 68.71(7) . . ?
C17 Fe1 C8 124.03(8) . . ?
C15 Fe1 C8 158.77(7) . . ?
C12 Fe1 C8 40.99(7) . . ?
C14 Fe1 C8 123.29(7) . . ?
C16 Fe1 C8 159.85(8) . . ?
C13 Fe1 C8 108.61(7) . . ?
C11 Fe1 C8 68.67(7) . . ?
C9 Fe1 C8 40.89(7) . . ?
C5 S1 C1 91.30(9) . . ?
C3 C1 C2 127.37(17) . . ?
C3 C1 S1 111.88(14) . . ?
C2 C1 S1 120.74(14) . . ?
N1 C2 C1 179.6(2) . . ?
C1 C3 C4 112.37(16) . . ?
C1 C3 H3 123.8 . . ?
C4 C3 H3 123.8 . . ?
C5 C4 C3 113.47(16) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C4 C5 C6 126.96(16) . . ?
C4 C5 S1 110.97(13) . . ?
C6 C5 S1 122.08(13) . . ?
C7 C6 C5 126.09(16) . . ?
C7 C6 H6 117.0 . . ?
C5 C6 H6 117.0 . . ?
C6 C7 C8 124.72(16) . . ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C9 C8 C12 107.30(15) . . ?
C9 C8 C7 127.18(16) . . ?
C12 C8 C7 125.51(15) . . ?
C9 C8 Fe1 69.14(10) . . ?
C12 C8 Fe1 68.96(10) . . ?
C7 C8 Fe1 126.60(12) . . ?
C10 C9 C8 107.97(16) . . ?
C10 C9 Fe1 69.35(10) . . ?
C8 C9 Fe1 69.97(10) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.2 . . ?
C11 C10 C9 108.31(16) . . ?
C11 C10 Fe1 69.85(10) . . ?
C9 C10 Fe1 69.83(10) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C10 108.07(16) . . ?
C12 C11 Fe1 69.57(10) . . ?
C10 C11 Fe1 69.38(10) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Fe1 C11 H11 126.6 . . ?
C11 C12 C8 108.34(15) . . ?
C11 C12 Fe1 69.82(10) . . ?
C8 C12 Fe1 70.05(10) . . ?
C11 C12 H12 125.8 . . ?
C8 C12 H12 125.8 . . ?
Fe1 C12 H12 125.9 . . ?
C14 C13 C17 107.87(18) . . ?
C14 C13 Fe1 69.71(11) . . ?
C17 C13 Fe1 69.59(11) . . ?
C14 C13 H13 126.1 . . ?
C17 C13 H13 126.1 . . ?
Fe1 C13 H13 126.2 . . ?
C13 C14 C15 108.01(18) . . ?
C13 C14 Fe1 69.89(11) . . ?
C15 C14 Fe1 69.72(11) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 126.0 . . ?
C16 C15 C14 108.38(17) . . ?
C16 C15 Fe1 69.91(11) . . ?
C14 C15 Fe1 69.76(10) . . ?
C16 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Fe1 C15 H15 126.1 . . ?
C15 C16 C17 107.55(18) . . ?
C15 C16 Fe1 69.76(10) . . ?
C17 C16 Fe1 69.51(11) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe1 C16 H16 126.1 . . ?
C13 C17 C16 108.20(17) . . ?
C13 C17 Fe1 69.94(11) . . ?
C16 C17 Fe1 69.79(11) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe1 C17 H17 125.9 . . ?

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
C5 S1 C1 C3 -0.91(14) . . . . ?
C5 S1 C1 C2 179.97(15) . . . . ?
C3 C1 C2 N1 -166(100) . . . . ?
S1 C1 C2 N1 13(44) . . . . ?
C2 C1 C3 C4 179.46(17) . . . . ?
S1 C1 C3 C4 0.4(2) . . . . ?
C1 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 179.22(16) . . . . ?
C3 C4 C5 S1 -1.18(19) . . . . ?
C1 S1 C5 C4 1.18(14) . . . . ?
C1 S1 C5 C6 -179.19(15) . . . . ?
C4 C5 C6 C7 -164.56(18) . . . . ?
S1 C5 C6 C7 15.9(3) . . . . ?
C5 C6 C7 C8 -178.54(16) . . . . ?
C6 C7 C8 C9 25.0(3) . . . . ?
C6 C7 C8 C12 -155.73(18) . . . . ?
C6 C7 C8 Fe1 115.39(18) . . . . ?
C10 Fe1 C8 C9 -37.75(11) . . . . ?
C17 Fe1 C8 C9 162.18(11) . . . . ?
C15 Fe1 C8 C9 42.9(2) . . . . ?
C12 Fe1 C8 C9 -119.18(14) . . . . ?
C14 Fe1 C8 C9 77.77(13) . . . . ?
C16 Fe1 C8 C9 -162.4(2) . . . . ?
C13 Fe1 C8 C9 120.01(11) . . . . ?
C11 Fe1 C8 C9 -81.66(11) . . . . ?
C10 Fe1 C8 C12 81.43(11) . . . . ?
C17 Fe1 C8 C12 -78.64(13) . . . . ?
C15 Fe1 C8 C12 162.11(19) . . . . ?
C14 Fe1 C8 C12 -163.05(11) . . . . ?
C16 Fe1 C8 C12 -43.3(3) . . . . ?
C13 Fe1 C8 C12 -120.81(11) . . . . ?
C11 Fe1 C8 C12 37.53(10) . . . . ?
C9 Fe1 C8 C12 119.18(14) . . . . ?
C10 Fe1 C8 C7 -159.26(17) . . . . ?
C17 Fe1 C8 C7 40.66(19) . . . . ?
C15 Fe1 C8 C7 -78.6(3) . . . . ?
C12 Fe1 C8 C7 119.31(19) . . . . ?
C14 Fe1 C8 C7 -43.74(18) . . . . ?
C16 Fe1 C8 C7 76.1(3) . . . . ?
C13 Fe1 C8 C7 -1.50(17) . . . . ?
C11 Fe1 C8 C7 156.83(17) . . . . ?
C9 Fe1 C8 C7 -121.51(19) . . . . ?
C12 C8 C9 C10 0.55(19) . . . . ?
C7 C8 C9 C10 179.92(16) . . . . ?
Fe1 C8 C9 C10 59.14(12) . . . . ?
C12 C8 C9 Fe1 -58.59(12) . . . . ?
C7 C8 C9 Fe1 120.78(18) . . . . ?
C17 Fe1 C9 C10 -167.0(2) . . . . ?
C15 Fe1 C9 C10 77.69(13) . . . . ?
C12 Fe1 C9 C10 -81.34(12) . . . . ?
C14 Fe1 C9 C10 119.64(12) . . . . ?
C16 Fe1 C9 C10 44.9(2) . . . . ?
C13 Fe1 C9 C10 161.09(11) . . . . ?
C11 Fe1 C9 C10 -37.63(11) . . . . ?
C8 Fe1 C9 C10 -119.24(15) . . . . ?
C10 Fe1 C9 C8 119.24(15) . . . . ?
C17 Fe1 C9 C8 -47.8(3) . . . . ?
C15 Fe1 C9 C8 -163.08(10) . . . . ?
C12 Fe1 C9 C8 37.89(10) . . . . ?
C14 Fe1 C9 C8 -121.12(11) . . . . ?
C16 Fe1 C9 C8 164.15(18) . . . . ?
C13 Fe1 C9 C8 -79.68(12) . . . . ?
C11 Fe1 C9 C8 81.61(11) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
Fe1 C9 C10 C11 59.46(12) . . . . ?
C8 C9 C10 Fe1 -59.53(12) . . . . ?
C17 Fe1 C10 C11 48.6(2) . . . . ?
C15 Fe1 C10 C11 120.27(11) . . . . ?
C12 Fe1 C10 C11 -37.45(10) . . . . ?
C14 Fe1 C10 C11 161.61(11) . . . . ?
C16 Fe1 C10 C11 78.96(13) . . . . ?
C13 Fe1 C10 C11 -168.23(19) . . . . ?
C9 Fe1 C10 C11 -119.42(15) . . . . ?
C8 Fe1 C10 C11 -81.61(11) . . . . ?
C17 Fe1 C10 C9 168.00(18) . . . . ?
C15 Fe1 C10 C9 -120.31(11) . . . . ?
C12 Fe1 C10 C9 81.98(11) . . . . ?
C14 Fe1 C10 C9 -78.97(13) . . . . ?
C16 Fe1 C10 C9 -161.61(11) . . . . ?
C13 Fe1 C10 C9 -48.8(3) . . . . ?
C11 Fe1 C10 C9 119.42(15) . . . . ?
C8 Fe1 C10 C9 37.81(10) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
Fe1 C10 C11 C12 59.01(12) . . . . ?
C9 C10 C11 Fe1 -59.45(12) . . . . ?
C10 Fe1 C11 C12 -119.59(15) . . . . ?
C17 Fe1 C11 C12 79.70(13) . . . . ?
C15 Fe1 C11 C12 162.73(10) . . . . ?
C14 Fe1 C11 C12 -165.52(18) . . . . ?
C16 Fe1 C11 C12 121.31(11) . . . . ?
C13 Fe1 C11 C12 48.3(3) . . . . ?
C9 Fe1 C11 C12 -81.91(11) . . . . ?
C8 Fe1 C11 C12 -37.87(10) . . . . ?
C17 Fe1 C11 C10 -160.71(11) . . . . ?
C15 Fe1 C11 C10 -77.69(13) . . . . ?
C12 Fe1 C11 C10 119.59(15) . . . . ?
C14 Fe1 C11 C10 -45.9(2) . . . . ?
C16 Fe1 C11 C10 -119.10(11) . . . . ?
C13 Fe1 C11 C10 167.9(2) . . . . ?
C9 Fe1 C11 C10 37.67(10) . . . . ?
C8 Fe1 C11 C10 81.72(11) . . . . ?
C10 C11 C12 C8 0.8(2) . . . . ?
Fe1 C11 C12 C8 59.68(12) . . . . ?
C10 C11 C12 Fe1 -58.89(12) . . . . ?
C9 C8 C12 C11 -0.83(19) . . . . ?
C7 C8 C12 C11 179.79(16) . . . . ?
Fe1 C8 C12 C11 -59.53(12) . . . . ?
C9 C8 C12 Fe1 58.71(12) . . . . ?
C7 C8 C12 Fe1 -120.68(17) . . . . ?
C10 Fe1 C12 C11 37.59(11) . . . . ?
C17 Fe1 C12 C11 -119.55(12) . . . . ?
C15 Fe1 C12 C11 -43.1(2) . . . . ?
C14 Fe1 C12 C11 164.4(2) . . . . ?
C16 Fe1 C12 C11 -77.00(13) . . . . ?
C13 Fe1 C12 C11 -161.57(11) . . . . ?
C9 Fe1 C12 C11 81.55(11) . . . . ?
C8 Fe1 C12 C11 119.34(14) . . . . ?
C10 Fe1 C12 C8 -81.76(11) . . . . ?
C17 Fe1 C12 C8 121.11(11) . . . . ?
C15 Fe1 C12 C8 -162.43(18) . . . . ?
C14 Fe1 C12 C8 45.0(3) . . . . ?
C16 Fe1 C12 C8 163.66(10) . . . . ?
C13 Fe1 C12 C8 79.08(12) . . . . ?
C11 Fe1 C12 C8 -119.34(14) . . . . ?
C9 Fe1 C12 C8 -37.80(10) . . . . ?
C10 Fe1 C13 C14 -40.9(3) . . . . ?
C17 Fe1 C13 C14 119.12(17) . . . . ?
C15 Fe1 C13 C14 37.75(12) . . . . ?
C12 Fe1 C13 C14 -162.69(11) . . . . ?
C16 Fe1 C13 C14 81.36(13) . . . . ?
C11 Fe1 C13 C14 161.39(19) . . . . ?
C9 Fe1 C13 C14 -77.07(13) . . . . ?
C8 Fe1 C13 C14 -119.87(12) . . . . ?
C10 Fe1 C13 C17 -160.05(19) . . . . ?
C15 Fe1 C13 C17 -81.36(13) . . . . ?
C12 Fe1 C13 C17 78.19(14) . . . . ?
C14 Fe1 C13 C17 -119.12(17) . . . . ?
C16 Fe1 C13 C17 -37.76(12) . . . . ?
C11 Fe1 C13 C17 42.3(3) . . . . ?
C9 Fe1 C13 C17 163.81(11) . . . . ?
C8 Fe1 C13 C17 121.01(12) . . . . ?
C17 C13 C14 C15 -0.2(2) . . . . ?
Fe1 C13 C14 C15 -59.53(13) . . . . ?
C17 C13 C14 Fe1 59.34(13) . . . . ?
C10 Fe1 C14 C13 163.82(12) . . . . ?
C17 Fe1 C14 C13 -37.70(12) . . . . ?
C15 Fe1 C14 C13 -119.09(17) . . . . ?
C12 Fe1 C14 C13 45.7(3) . . . . ?
C16 Fe1 C14 C13 -81.73(13) . . . . ?
C11 Fe1 C14 C13 -162.45(19) . . . . ?
C9 Fe1 C14 C13 121.57(12) . . . . ?
C8 Fe1 C14 C13 79.47(13) . . . . ?
C10 Fe1 C14 C15 -77.09(13) . . . . ?
C17 Fe1 C14 C15 81.39(13) . . . . ?
C12 Fe1 C14 C15 164.84(19) . . . . ?
C16 Fe1 C14 C15 37.36(12) . . . . ?
C13 Fe1 C14 C15 119.09(17) . . . . ?
C11 Fe1 C14 C15 -43.4(2) . . . . ?
C9 Fe1 C14 C15 -119.34(11) . . . . ?
C8 Fe1 C14 C15 -161.43(11) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
Fe1 C14 C15 C16 -59.45(13) . . . . ?
C13 C14 C15 Fe1 59.64(13) . . . . ?
C10 Fe1 C15 C16 -119.68(12) . . . . ?
C17 Fe1 C15 C16 38.08(12) . . . . ?
C12 Fe1 C15 C16 -46.3(2) . . . . ?
C14 Fe1 C15 C16 119.52(17) . . . . ?
C13 Fe1 C15 C16 81.88(13) . . . . ?
C11 Fe1 C15 C16 -77.97(13) . . . . ?
C9 Fe1 C15 C16 -161.44(11) . . . . ?
C8 Fe1 C15 C16 166.82(18) . . . . ?
C10 Fe1 C15 C14 120.80(12) . . . . ?
C17 Fe1 C15 C14 -81.44(13) . . . . ?
C12 Fe1 C15 C14 -165.85(18) . . . . ?
C16 Fe1 C15 C14 -119.52(17) . . . . ?
C13 Fe1 C15 C14 -37.64(12) . . . . ?
C11 Fe1 C15 C14 162.51(11) . . . . ?
C9 Fe1 C15 C14 79.04(13) . . . . ?
C8 Fe1 C15 C14 47.3(2) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
Fe1 C15 C16 C17 -59.48(13) . . . . ?
C14 C15 C16 Fe1 59.35(13) . . . . ?
C10 Fe1 C16 C15 77.93(13) . . . . ?
C17 Fe1 C16 C15 -118.74(17) . . . . ?
C12 Fe1 C16 C15 161.48(11) . . . . ?
C14 Fe1 C16 C15 -37.53(12) . . . . ?
C13 Fe1 C16 C15 -81.19(13) . . . . ?
C11 Fe1 C16 C15 119.97(12) . . . . ?
C9 Fe1 C16 C15 45.1(3) . . . . ?
C8 Fe1 C16 C15 -166.13(19) . . . . ?
C10 Fe1 C16 C17 -163.33(12) . . . . ?
C15 Fe1 C16 C17 118.74(17) . . . . ?
C12 Fe1 C16 C17 -79.78(14) . . . . ?
C14 Fe1 C16 C17 81.21(13) . . . . ?
C13 Fe1 C16 C17 37.55(12) . . . . ?
C11 Fe1 C16 C17 -121.29(12) . . . . ?
C9 Fe1 C16 C17 163.87(18) . . . . ?
C8 Fe1 C16 C17 -47.4(3) . . . . ?
C14 C13 C17 C16 0.1(2) . . . . ?
Fe1 C13 C17 C16 59.53(13) . . . . ?
C14 C13 C17 Fe1 -59.42(13) . . . . ?
C15 C16 C17 C13 0.0(2) . . . . ?
Fe1 C16 C17 C13 -59.62(13) . . . . ?
C15 C16 C17 Fe1 59.63(13) . . . . ?
C10 Fe1 C17 C13 160.63(19) . . . . ?
C15 Fe1 C17 C13 81.51(13) . . . . ?
C12 Fe1 C17 C13 -121.23(12) . . . . ?
C14 Fe1 C17 C13 37.64(12) . . . . ?
C16 Fe1 C17 C13 119.25(17) . . . . ?
C11 Fe1 C17 C13 -163.67(11) . . . . ?
C9 Fe1 C17 C13 -42.8(3) . . . . ?
C8 Fe1 C17 C13 -78.56(13) . . . . ?
C10 Fe1 C17 C16 41.4(3) . . . . ?
C15 Fe1 C17 C16 -37.75(12) . . . . ?
C12 Fe1 C17 C16 119.52(12) . . . . ?
C14 Fe1 C17 C16 -81.62(13) . . . . ?
C13 Fe1 C17 C16 -119.25(17) . . . . ?
C11 Fe1 C17 C16 77.07(14) . . . . ?
C9 Fe1 C17 C16 -162.0(2) . . . . ?
C8 Fe1 C17 C16 162.18(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.063


data_gnu001
_database_code_depnum_ccdc_archive 'CCDC 855403'
#TrackingRef 'gnu001.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H22 Fe N2'
_chemical_formula_weight         382.28

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3555(4)
_cell_length_b                   11.6373(7)
_cell_length_c                   11.6538(6)
_cell_angle_alpha                85.685(4)
_cell_angle_beta                 81.702(4)
_cell_angle_gamma                75.203(5)
_cell_volume                     953.60(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5455
_cell_measurement_theta_min      3.2459
_cell_measurement_theta_max      32.4774

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6742
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3302
_reflns_number_gt                3065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1360P)^2^+0.3720P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3302
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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 0.20351(5) 0.01854(3) 0.25819(3) 0.0362(2) Uani 1 1 d . . .
N1 N 0.4426(7) 0.6813(4) -0.4327(4) 0.0965(15) Uani 1 1 d . . .
N2 N 0.4196(7) 0.6865(4) -0.0597(5) 0.0921(14) Uani 1 1 d . . .
C1 C 0.3987(5) 0.6394(3) -0.3448(4) 0.0635(10) Uani 1 1 d . . .
C2 C 0.3889(5) 0.6417(3) -0.1360(4) 0.0608(10) Uani 1 1 d . . .
C3 C 0.3482(4) 0.5885(3) -0.2331(3) 0.0490(8) Uani 1 1 d . . .
C4 C 0.2707(4) 0.4915(3) -0.2205(3) 0.0423(7) Uani 1 1 d . . .
C5 C 0.2348(5) 0.4373(3) -0.3250(3) 0.0480(7) Uani 1 1 d . . .
H5A H 0.3500 0.3805 -0.3550 0.058 Uiso 1 1 calc R . .
H5B H 0.2046 0.4993 -0.3846 0.058 Uiso 1 1 calc R . .
C6 C 0.0734(4) 0.3744(3) -0.2999(3) 0.0411(7) Uani 1 1 d . . .
C7 C -0.1185(5) 0.4645(3) -0.2739(3) 0.0536(8) Uani 1 1 d . . .
H7A H -0.1402 0.5191 -0.3394 0.080 Uiso 1 1 calc R . .
H7B H -0.1180 0.5075 -0.2069 0.080 Uiso 1 1 calc R . .
H7C H -0.2176 0.4232 -0.2592 0.080 Uiso 1 1 calc R . .
C8 C 0.0710(7) 0.3054(4) -0.4066(3) 0.0599(10) Uani 1 1 d . . .
H8A H 0.1891 0.2469 -0.4215 0.090 Uiso 1 1 calc R . .
H8B H 0.0535 0.3596 -0.4728 0.090 Uiso 1 1 calc R . .
H8C H -0.0312 0.2667 -0.3924 0.090 Uiso 1 1 calc R . .
C9 C 0.1099(4) 0.2863(3) -0.1957(3) 0.0408(7) Uani 1 1 d . . .
H9A H -0.0021 0.2566 -0.1712 0.049 Uiso 1 1 calc R . .
H9B H 0.2138 0.2191 -0.2198 0.049 Uiso 1 1 calc R . .
C10 C 0.1573(4) 0.3412(3) -0.0938(3) 0.0388(6) Uani 1 1 d . . .
C11 C 0.2292(4) 0.4377(3) -0.1093(3) 0.0430(7) Uani 1 1 d . . .
H11 H 0.2527 0.4706 -0.0443 0.052 Uiso 1 1 calc R . .
C12 C 0.1290(4) 0.2896(3) 0.0220(3) 0.0422(7) Uani 1 1 d . . .
H12 H 0.1612 0.3266 0.0814 0.051 Uiso 1 1 calc R . .
C13 C 0.0608(4) 0.1936(3) 0.0525(3) 0.0409(7) Uani 1 1 d . . .
H13 H 0.0354 0.1535 -0.0070 0.049 Uiso 1 1 calc R . .
C14 C 0.0232(4) 0.1471(3) 0.1700(3) 0.0398(7) Uani 1 1 d . . .
C15 C -0.0551(4) 0.0479(3) 0.2000(3) 0.0430(7) Uani 1 1 d . . .
H15 H -0.0883 0.0029 0.1474 0.052 Uiso 1 1 calc R . .
C16 C -0.0754(4) 0.0274(3) 0.3224(3) 0.0460(7) Uani 1 1 d . . .
H16 H -0.1224 -0.0326 0.3638 0.055 Uiso 1 1 calc R . .
C17 C -0.0098(5) 0.1163(3) 0.3691(3) 0.0477(8) Uani 1 1 d . . .
H17 H -0.0084 0.1254 0.4476 0.057 Uiso 1 1 calc R . .
C18 C 0.0534(5) 0.1890(3) 0.2769(3) 0.0462(7) Uani 1 1 d . . .
H18 H 0.1052 0.2527 0.2842 0.055 Uiso 1 1 calc R . .
C19 C 0.4097(7) -0.1004(6) 0.1633(5) 0.094(2) Uani 1 1 d . . .
H19 H 0.3978 -0.1308 0.0939 0.113 Uiso 1 1 calc R . .
C20 C 0.4712(6) -0.0005(5) 0.1752(5) 0.0829(16) Uani 1 1 d . . .
H20 H 0.5068 0.0498 0.1152 0.100 Uiso 1 1 calc R . .
C21 C 0.4706(6) 0.0115(6) 0.2898(6) 0.0912(18) Uani 1 1 d . . .
H21 H 0.5087 0.0715 0.3209 0.109 Uiso 1 1 calc R . .
C22 C 0.4079(7) -0.0745(7) 0.3518(4) 0.094(2) Uani 1 1 d . . .
H22 H 0.3933 -0.0836 0.4323 0.113 Uiso 1 1 calc R . .
C23 C 0.3679(6) -0.1483(4) 0.2761(9) 0.109(3) Uani 1 1 d . . .
H23 H 0.3226 -0.2158 0.2957 0.131 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0314(3) 0.0385(3) 0.0363(3) 0.0045(2) -0.00380(19) -0.0062(2)
N1 0.095(3) 0.068(2) 0.103(3) 0.030(2) 0.031(3) -0.013(2)
N2 0.084(3) 0.081(3) 0.128(4) -0.012(3) -0.049(3) -0.029(2)
C1 0.0461(19) 0.052(2) 0.083(3) 0.0103(19) 0.0107(18) -0.0083(16)
C2 0.0413(18) 0.053(2) 0.089(3) 0.0046(19) -0.0172(18) -0.0120(15)
C3 0.0331(15) 0.0466(19) 0.065(2) 0.0049(15) -0.0041(14) -0.0083(13)
C4 0.0306(14) 0.0439(17) 0.0481(16) 0.0031(13) -0.0034(12) -0.0039(12)
C5 0.0522(19) 0.0491(19) 0.0397(16) 0.0030(13) 0.0006(13) -0.0122(15)
C6 0.0476(17) 0.0354(16) 0.0369(15) 0.0029(12) -0.0057(12) -0.0056(13)
C7 0.0479(19) 0.049(2) 0.060(2) 0.0011(15) -0.0169(15) -0.0001(15)
C8 0.089(3) 0.051(2) 0.0424(18) 0.0013(15) -0.0136(18) -0.0202(19)
C9 0.0433(16) 0.0355(15) 0.0418(15) 0.0028(12) -0.0066(12) -0.0074(12)
C10 0.0329(14) 0.0398(16) 0.0388(15) 0.0041(12) -0.0057(11) -0.0010(12)
C11 0.0424(16) 0.0448(17) 0.0424(16) 0.0017(13) -0.0083(12) -0.0115(13)
C12 0.0415(16) 0.0452(17) 0.0395(15) 0.0018(12) -0.0078(12) -0.0094(13)
C13 0.0420(16) 0.0405(16) 0.0383(15) -0.0023(12) -0.0061(12) -0.0059(12)
C14 0.0350(15) 0.0449(17) 0.0363(14) -0.0001(12) -0.0063(11) -0.0032(12)
C15 0.0381(15) 0.0416(17) 0.0496(17) 0.0032(13) -0.0101(13) -0.0095(12)
C16 0.0361(16) 0.0462(18) 0.0503(18) 0.0126(14) 0.0010(13) -0.0081(13)
C17 0.057(2) 0.0442(18) 0.0347(15) 0.0031(12) -0.0015(13) -0.0023(14)
C18 0.0539(19) 0.0370(17) 0.0452(16) -0.0034(13) -0.0061(14) -0.0061(13)
C19 0.055(3) 0.112(5) 0.096(4) -0.045(4) -0.016(3) 0.031(3)
C20 0.042(2) 0.089(4) 0.096(4) 0.035(3) 0.012(2) -0.001(2)
C21 0.043(2) 0.102(4) 0.132(5) -0.022(4) -0.026(3) -0.011(2)
C22 0.048(2) 0.140(5) 0.064(3) 0.032(3) -0.007(2) 0.020(3)
C23 0.037(2) 0.051(3) 0.221(9) 0.024(4) 0.002(3) 0.0048(18)

_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 C18 2.020(3) . ?
Fe1 C22 2.021(4) . ?
Fe1 C23 2.022(4) . ?
Fe1 C19 2.028(4) . ?
Fe1 C20 2.030(4) . ?
Fe1 C21 2.031(4) . ?
Fe1 C17 2.037(3) . ?
Fe1 C14 2.050(3) . ?
Fe1 C15 2.050(3) . ?
Fe1 C16 2.059(3) . ?
N1 C1 1.141(6) . ?
N2 C2 1.141(6) . ?
C1 C3 1.428(5) . ?
C2 C3 1.432(6) . ?
C3 C4 1.379(5) . ?
C4 C11 1.424(4) . ?
C4 C5 1.497(5) . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.533(5) . ?
C6 C8 1.535(5) . ?
C6 C9 1.538(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.349(4) . ?
C10 C12 1.444(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.342(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.450(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(5) . ?
C14 C18 1.437(4) . ?
C15 C16 1.421(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.420(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.373(9) . ?
C19 C23 1.413(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.353(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.329(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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
C18 Fe1 C22 127.5(2) . . ?
C18 Fe1 C23 166.9(3) . . ?
C22 Fe1 C23 40.1(3) . . ?
C18 Fe1 C19 147.8(3) . . ?
C22 Fe1 C19 67.1(2) . . ?
C23 Fe1 C19 40.8(3) . . ?
C18 Fe1 C20 114.45(19) . . ?
C22 Fe1 C20 65.9(2) . . ?
C23 Fe1 C20 67.2(2) . . ?
C19 Fe1 C20 39.6(3) . . ?
C18 Fe1 C21 106.7(2) . . ?
C22 Fe1 C21 38.3(3) . . ?
C23 Fe1 C21 65.9(2) . . ?
C19 Fe1 C21 65.7(2) . . ?
C20 Fe1 C21 38.9(2) . . ?
C18 Fe1 C17 40.86(14) . . ?
C22 Fe1 C17 108.23(19) . . ?
C23 Fe1 C17 130.9(3) . . ?
C19 Fe1 C17 171.3(2) . . ?
C20 Fe1 C17 146.5(2) . . ?
C21 Fe1 C17 115.6(2) . . ?
C18 Fe1 C14 41.35(13) . . ?
C22 Fe1 C14 165.9(3) . . ?
C23 Fe1 C14 151.7(3) . . ?
C19 Fe1 C14 117.6(2) . . ?
C20 Fe1 C14 108.49(16) . . ?
C21 Fe1 C14 129.4(2) . . ?
C17 Fe1 C14 68.77(13) . . ?
C18 Fe1 C15 68.41(14) . . ?
C22 Fe1 C15 152.5(2) . . ?
C23 Fe1 C15 120.9(2) . . ?
C19 Fe1 C15 112.72(18) . . ?
C20 Fe1 C15 132.8(2) . . ?
C21 Fe1 C15 168.8(2) . . ?
C17 Fe1 C15 67.76(14) . . ?
C14 Fe1 C15 40.44(13) . . ?
C18 Fe1 C16 68.96(14) . . ?
C22 Fe1 C16 118.49(18) . . ?
C23 Fe1 C16 111.30(18) . . ?
C19 Fe1 C16 134.2(2) . . ?
C20 Fe1 C16 171.9(2) . . ?
C21 Fe1 C16 148.5(2) . . ?
C17 Fe1 C16 40.57(15) . . ?
C14 Fe1 C16 68.83(13) . . ?
C15 Fe1 C16 40.46(14) . . ?
N1 C1 C3 178.1(5) . . ?
N2 C2 C3 178.4(5) . . ?
C4 C3 C1 121.6(4) . . ?
C4 C3 C2 122.3(3) . . ?
C1 C3 C2 116.0(3) . . ?
C3 C4 C11 121.3(3) . . ?
C3 C4 C5 120.3(3) . . ?
C11 C4 C5 118.3(3) . . ?
C4 C5 C6 113.4(3) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 110.9(3) . . ?
C5 C6 C8 108.8(3) . . ?
C7 C6 C8 109.2(3) . . ?
C5 C6 C9 108.9(3) . . ?
C7 C6 C9 110.0(3) . . ?
C8 C6 C9 109.0(3) . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 112.9(2) . . ?
C10 C9 H9A 109.0 . . ?
C6 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C6 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C12 118.8(3) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C10 C9 120.3(3) . . ?
C10 C11 C4 123.0(3) . . ?
C10 C11 H11 118.5 . . ?
C4 C11 H11 118.5 . . ?
C13 C12 C10 126.5(3) . . ?
C13 C12 H12 116.8 . . ?
C10 C12 H12 116.8 . . ?
C12 C13 C14 125.7(3) . . ?
C12 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
C15 C14 C18 106.6(3) . . ?
C15 C14 C13 124.5(3) . . ?
C18 C14 C13 128.9(3) . . ?
C15 C14 Fe1 69.78(18) . . ?
C18 C14 Fe1 68.22(18) . . ?
C13 C14 Fe1 127.3(2) . . ?
C14 C15 C16 109.8(3) . . ?
C14 C15 Fe1 69.78(17) . . ?
C16 C15 Fe1 70.11(18) . . ?
C14 C15 H15 125.1 . . ?
C16 C15 H15 125.1 . . ?
Fe1 C15 H15 126.6 . . ?
C17 C16 C15 106.6(3) . . ?
C17 C16 Fe1 68.90(19) . . ?
C15 C16 Fe1 69.43(18) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
Fe1 C16 H16 126.5 . . ?
C18 C17 C16 109.0(3) . . ?
C18 C17 Fe1 68.91(19) . . ?
C16 C17 Fe1 70.53(19) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Fe1 C17 H17 126.6 . . ?
C17 C18 C14 108.0(3) . . ?
C17 C18 Fe1 70.23(19) . . ?
C14 C18 Fe1 70.44(18) . . ?
C17 C18 H18 126.0 . . ?
C14 C18 H18 126.0 . . ?
Fe1 C18 H18 124.9 . . ?
C20 C19 C23 107.2(5) . . ?
C20 C19 Fe1 70.3(3) . . ?
C23 C19 Fe1 69.4(3) . . ?
C20 C19 H19 126.4 . . ?
C23 C19 H19 126.4 . . ?
Fe1 C19 H19 125.5 . . ?
C21 C20 C19 107.7(5) . . ?
C21 C20 Fe1 70.6(3) . . ?
C19 C20 Fe1 70.1(3) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe1 C20 H20 124.8 . . ?
C22 C21 C20 110.5(5) . . ?
C22 C21 Fe1 70.5(3) . . ?
C20 C21 Fe1 70.5(3) . . ?
C22 C21 H21 124.8 . . ?
C20 C21 H21 124.8 . . ?
Fe1 C21 H21 125.9 . . ?
C21 C22 C23 108.5(5) . . ?
C21 C22 Fe1 71.2(3) . . ?
C23 C22 Fe1 70.0(3) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 124.6 . . ?
C22 C23 C19 106.2(5) . . ?
C22 C23 Fe1 69.9(3) . . ?
C19 C23 Fe1 69.8(3) . . ?
C22 C23 H23 126.9 . . ?
C19 C23 H23 126.9 . . ?
Fe1 C23 H23 125.0 . . ?

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 C3 C4 -156(14) . . . . ?
N1 C1 C3 C2 22(14) . . . . ?
N2 C2 C3 C4 -137(17) . . . . ?
N2 C2 C3 C1 45(17) . . . . ?
C1 C3 C4 C11 176.9(3) . . . . ?
C2 C3 C4 C11 -0.9(5) . . . . ?
C1 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C3 C4 C5 C6 -153.0(3) . . . . ?
C11 C4 C5 C6 29.2(4) . . . . ?
C4 C5 C6 C7 69.2(4) . . . . ?
C4 C5 C6 C8 -170.8(3) . . . . ?
C4 C5 C6 C9 -52.0(4) . . . . ?
C5 C6 C9 C10 48.9(3) . . . . ?
C7 C6 C9 C10 -72.9(3) . . . . ?
C8 C6 C9 C10 167.4(3) . . . . ?
C6 C9 C10 C11 -23.4(4) . . . . ?
C6 C9 C10 C12 157.6(3) . . . . ?
C12 C10 C11 C4 176.9(3) . . . . ?
C9 C10 C11 C4 -2.1(5) . . . . ?
C3 C4 C11 C10 -178.5(3) . . . . ?
C5 C4 C11 C10 -0.7(5) . . . . ?
C11 C10 C12 C13 -179.4(3) . . . . ?
C9 C10 C12 C13 -0.4(5) . . . . ?
C10 C12 C13 C14 -176.3(3) . . . . ?
C12 C13 C14 C15 177.7(3) . . . . ?
C12 C13 C14 C18 -1.7(5) . . . . ?
C12 C13 C14 Fe1 -92.5(4) . . . . ?
C18 Fe1 C14 C15 -118.3(3) . . . . ?
C22 Fe1 C14 C15 -160.5(6) . . . . ?
C23 Fe1 C14 C15 59.3(4) . . . . ?
C19 Fe1 C14 C15 93.3(3) . . . . ?
C20 Fe1 C14 C15 135.4(3) . . . . ?
C21 Fe1 C14 C15 173.5(3) . . . . ?
C17 Fe1 C14 C15 -80.2(2) . . . . ?
C16 Fe1 C14 C15 -36.5(2) . . . . ?
C22 Fe1 C14 C18 -42.1(7) . . . . ?
C23 Fe1 C14 C18 177.7(3) . . . . ?
C19 Fe1 C14 C18 -148.3(3) . . . . ?
C20 Fe1 C14 C18 -106.3(3) . . . . ?
C21 Fe1 C14 C18 -68.2(3) . . . . ?
C17 Fe1 C14 C18 38.1(2) . . . . ?
C15 Fe1 C14 C18 118.3(3) . . . . ?
C16 Fe1 C14 C18 81.8(2) . . . . ?
C18 Fe1 C14 C13 123.1(4) . . . . ?
C22 Fe1 C14 C13 81.0(7) . . . . ?
C23 Fe1 C14 C13 -59.2(5) . . . . ?
C19 Fe1 C14 C13 -25.3(4) . . . . ?
C20 Fe1 C14 C13 16.8(4) . . . . ?
C21 Fe1 C14 C13 54.9(4) . . . . ?
C17 Fe1 C14 C13 161.2(3) . . . . ?
C15 Fe1 C14 C13 -118.6(4) . . . . ?
C16 Fe1 C14 C13 -155.1(3) . . . . ?
C18 C14 C15 C16 0.3(4) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
Fe1 C14 C15 C16 58.8(2) . . . . ?
C18 C14 C15 Fe1 -58.5(2) . . . . ?
C13 C14 C15 Fe1 122.0(3) . . . . ?
C18 Fe1 C15 C14 38.71(19) . . . . ?
C22 Fe1 C15 C14 169.8(4) . . . . ?
C23 Fe1 C15 C14 -151.6(3) . . . . ?
C19 Fe1 C15 C14 -106.5(3) . . . . ?
C20 Fe1 C15 C14 -65.2(3) . . . . ?
C21 Fe1 C15 C14 -26.9(10) . . . . ?
C17 Fe1 C15 C14 82.9(2) . . . . ?
C16 Fe1 C15 C14 121.2(3) . . . . ?
C18 Fe1 C15 C16 -82.5(2) . . . . ?
C22 Fe1 C15 C16 48.7(5) . . . . ?
C23 Fe1 C15 C16 87.2(4) . . . . ?
C19 Fe1 C15 C16 132.3(3) . . . . ?
C20 Fe1 C15 C16 173.6(3) . . . . ?
C21 Fe1 C15 C16 -148.1(9) . . . . ?
C17 Fe1 C15 C16 -38.3(2) . . . . ?
C14 Fe1 C15 C16 -121.2(3) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
Fe1 C15 C16 C17 59.1(2) . . . . ?
C14 C15 C16 Fe1 -58.6(2) . . . . ?
C18 Fe1 C16 C17 -37.2(2) . . . . ?
C22 Fe1 C16 C17 85.0(3) . . . . ?
C23 Fe1 C16 C17 128.7(4) . . . . ?
C19 Fe1 C16 C17 169.8(3) . . . . ?
C20 Fe1 C16 C17 -153.7(10) . . . . ?
C21 Fe1 C16 C17 50.5(4) . . . . ?
C14 Fe1 C16 C17 -81.7(2) . . . . ?
C15 Fe1 C16 C17 -118.2(3) . . . . ?
C18 Fe1 C16 C15 81.0(2) . . . . ?
C22 Fe1 C16 C15 -156.8(3) . . . . ?
C23 Fe1 C16 C15 -113.1(4) . . . . ?
C19 Fe1 C16 C15 -72.0(3) . . . . ?
C20 Fe1 C16 C15 -35.5(11) . . . . ?
C21 Fe1 C16 C15 168.7(4) . . . . ?
C17 Fe1 C16 C15 118.2(3) . . . . ?
C14 Fe1 C16 C15 36.53(19) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
Fe1 C16 C17 C18 58.3(2) . . . . ?
C15 C16 C17 Fe1 -59.4(2) . . . . ?
C22 Fe1 C17 C18 126.8(3) . . . . ?
C23 Fe1 C17 C18 165.5(3) . . . . ?
C19 Fe1 C17 C18 -177.2(11) . . . . ?
C20 Fe1 C17 C18 53.1(4) . . . . ?
C21 Fe1 C17 C18 86.1(3) . . . . ?
C14 Fe1 C17 C18 -38.6(2) . . . . ?
C15 Fe1 C17 C18 -82.2(2) . . . . ?
C16 Fe1 C17 C18 -120.4(3) . . . . ?
C18 Fe1 C17 C16 120.4(3) . . . . ?
C22 Fe1 C17 C16 -112.8(3) . . . . ?
C23 Fe1 C17 C16 -74.1(4) . . . . ?
C19 Fe1 C17 C16 -56.8(11) . . . . ?
C20 Fe1 C17 C16 173.5(3) . . . . ?
C21 Fe1 C17 C16 -153.5(3) . . . . ?
C14 Fe1 C17 C16 81.8(2) . . . . ?
C15 Fe1 C17 C16 38.16(19) . . . . ?
C16 C17 C18 C14 1.3(4) . . . . ?
Fe1 C17 C18 C14 60.6(2) . . . . ?
C16 C17 C18 Fe1 -59.3(2) . . . . ?
C15 C14 C18 C17 -1.0(4) . . . . ?
C13 C14 C18 C17 178.5(3) . . . . ?
Fe1 C14 C18 C17 -60.5(2) . . . . ?
C15 C14 C18 Fe1 59.5(2) . . . . ?
C13 C14 C18 Fe1 -121.0(3) . . . . ?
C22 Fe1 C18 C17 -73.5(3) . . . . ?
C23 Fe1 C18 C17 -56.7(8) . . . . ?
C19 Fe1 C18 C17 179.2(3) . . . . ?
C20 Fe1 C18 C17 -151.0(3) . . . . ?
C21 Fe1 C18 C17 -110.1(3) . . . . ?
C14 Fe1 C18 C17 118.4(3) . . . . ?
C15 Fe1 C18 C17 80.5(2) . . . . ?
C16 Fe1 C18 C17 36.9(2) . . . . ?
C22 Fe1 C18 C14 168.1(2) . . . . ?
C23 Fe1 C18 C14 -175.1(7) . . . . ?
C19 Fe1 C18 C14 60.8(4) . . . . ?
C20 Fe1 C18 C14 90.6(3) . . . . ?
C21 Fe1 C18 C14 131.5(3) . . . . ?
C17 Fe1 C18 C14 -118.4(3) . . . . ?
C15 Fe1 C18 C14 -37.88(19) . . . . ?
C16 Fe1 C18 C14 -81.5(2) . . . . ?
C18 Fe1 C19 C20 45.3(5) . . . . ?
C22 Fe1 C19 C20 -79.4(4) . . . . ?
C23 Fe1 C19 C20 -118.0(5) . . . . ?
C21 Fe1 C19 C20 -37.5(3) . . . . ?
C17 Fe1 C19 C20 -138.1(11) . . . . ?
C14 Fe1 C19 C20 85.9(3) . . . . ?
C15 Fe1 C19 C20 130.5(3) . . . . ?
C16 Fe1 C19 C20 172.5(3) . . . . ?
C18 Fe1 C19 C23 163.3(4) . . . . ?
C22 Fe1 C19 C23 38.6(4) . . . . ?
C20 Fe1 C19 C23 118.0(5) . . . . ?
C21 Fe1 C19 C23 80.6(4) . . . . ?
C17 Fe1 C19 C23 -20.1(13) . . . . ?
C14 Fe1 C19 C23 -156.1(4) . . . . ?
C15 Fe1 C19 C23 -111.5(4) . . . . ?
C16 Fe1 C19 C23 -69.5(4) . . . . ?
C23 C19 C20 C21 1.0(5) . . . . ?
Fe1 C19 C20 C21 60.9(3) . . . . ?
C23 C19 C20 Fe1 -59.8(3) . . . . ?
C18 Fe1 C20 C21 86.5(4) . . . . ?
C22 Fe1 C20 C21 -35.5(4) . . . . ?
C23 Fe1 C20 C21 -79.3(4) . . . . ?
C19 Fe1 C20 C21 -118.1(5) . . . . ?
C17 Fe1 C20 C21 51.4(5) . . . . ?
C14 Fe1 C20 C21 130.6(4) . . . . ?
C15 Fe1 C20 C21 169.0(3) . . . . ?
C16 Fe1 C20 C21 -160.1(9) . . . . ?
C18 Fe1 C20 C19 -155.4(3) . . . . ?
C22 Fe1 C20 C19 82.6(4) . . . . ?
C23 Fe1 C20 C19 38.8(4) . . . . ?
C21 Fe1 C20 C19 118.1(5) . . . . ?
C17 Fe1 C20 C19 169.5(3) . . . . ?
C14 Fe1 C20 C19 -111.3(3) . . . . ?
C15 Fe1 C20 C19 -72.9(4) . . . . ?
C16 Fe1 C20 C19 -42.0(12) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
Fe1 C20 C21 C22 59.3(4) . . . . ?
C19 C20 C21 Fe1 -60.6(3) . . . . ?
C18 Fe1 C21 C22 130.3(4) . . . . ?
C23 Fe1 C21 C22 -38.3(4) . . . . ?
C19 Fe1 C21 C22 -83.2(4) . . . . ?
C20 Fe1 C21 C22 -121.3(5) . . . . ?
C17 Fe1 C21 C22 87.3(4) . . . . ?
C14 Fe1 C21 C22 170.1(3) . . . . ?
C15 Fe1 C21 C22 -167.6(8) . . . . ?
C16 Fe1 C21 C22 53.5(6) . . . . ?
C18 Fe1 C21 C20 -108.5(3) . . . . ?
C22 Fe1 C21 C20 121.3(5) . . . . ?
C23 Fe1 C21 C20 83.0(4) . . . . ?
C19 Fe1 C21 C20 38.0(4) . . . . ?
C17 Fe1 C21 C20 -151.4(3) . . . . ?
C14 Fe1 C21 C20 -68.7(4) . . . . ?
C15 Fe1 C21 C20 -46.3(11) . . . . ?
C16 Fe1 C21 C20 174.8(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
Fe1 C21 C22 C23 60.4(3) . . . . ?
C20 C21 C22 Fe1 -59.3(4) . . . . ?
C18 Fe1 C22 C21 -67.2(4) . . . . ?
C23 Fe1 C22 C21 118.7(5) . . . . ?
C19 Fe1 C22 C21 79.3(4) . . . . ?
C20 Fe1 C22 C21 36.0(4) . . . . ?
C17 Fe1 C22 C21 -108.5(4) . . . . ?
C14 Fe1 C22 C21 -33.2(8) . . . . ?
C15 Fe1 C22 C21 174.8(3) . . . . ?
C16 Fe1 C22 C21 -151.5(3) . . . . ?
C18 Fe1 C22 C23 174.2(3) . . . . ?
C19 Fe1 C22 C23 -39.3(4) . . . . ?
C20 Fe1 C22 C23 -82.6(4) . . . . ?
C21 Fe1 C22 C23 -118.7(5) . . . . ?
C17 Fe1 C22 C23 132.8(3) . . . . ?
C14 Fe1 C22 C23 -151.9(6) . . . . ?
C15 Fe1 C22 C23 56.2(5) . . . . ?
C16 Fe1 C22 C23 89.8(4) . . . . ?
C21 C22 C23 C19 -0.4(5) . . . . ?
Fe1 C22 C23 C19 60.8(3) . . . . ?
C21 C22 C23 Fe1 -61.1(4) . . . . ?
C20 C19 C23 C22 -0.4(5) . . . . ?
Fe1 C19 C23 C22 -60.8(3) . . . . ?
C20 C19 C23 Fe1 60.4(3) . . . . ?
C18 Fe1 C23 C22 -20.8(9) . . . . ?
C19 Fe1 C23 C22 116.7(5) . . . . ?
C20 Fe1 C23 C22 79.2(4) . . . . ?
C21 Fe1 C23 C22 36.6(3) . . . . ?
C17 Fe1 C23 C22 -67.2(4) . . . . ?
C14 Fe1 C23 C22 166.0(3) . . . . ?
C15 Fe1 C23 C22 -153.5(3) . . . . ?
C16 Fe1 C23 C22 -109.4(3) . . . . ?
C18 Fe1 C23 C19 -137.5(8) . . . . ?
C22 Fe1 C23 C19 -116.7(5) . . . . ?
C20 Fe1 C23 C19 -37.6(4) . . . . ?
C21 Fe1 C23 C19 -80.2(4) . . . . ?
C17 Fe1 C23 C19 176.1(3) . . . . ?
C14 Fe1 C23 C19 49.2(5) . . . . ?
C15 Fe1 C23 C19 89.8(4) . . . . ?
C16 Fe1 C23 C19 133.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.125