# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


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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 
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data_donw026
_database_code_depnum_ccdc_archive 'CCDC 898334'
#TrackingRef 'donw026.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Fe'
_chemical_formula_weight         386.25

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'
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                   7.1257(6)
_cell_length_b                   9.7812(9)
_cell_length_c                   14.6087(13)
_cell_angle_alpha                74.5870(10)
_cell_angle_beta                 81.2310(10)
_cell_angle_gamma                70.4900(10)
_cell_volume                     922.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4322
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
;
Data collection is performed with four batch runs at
\f = 0.00 \% (600 frames), at \f = 90.00 \%
(600 frames), at \f = 180 \% (600 frames) and
at \f = 270 \% (600 frames).
Frame width = 0.30 \& in \w.
;

_diffrn_ambient_temperature      200(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 AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            12294
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4234
_reflns_number_gt                3735
_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 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^)+(0.0416P)^2^+0.1981P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4234
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.25432(3) 0.39795(2) 0.340675(15) 0.02734(8) Uani 1 1 d . . .
C1 C 0.5329(3) 0.2875(2) 0.38465(13) 0.0404(4) Uani 1 1 d . . .
H1 H 0.6482 0.2516 0.3451 0.048 Uiso 1 1 calc R . .
C2 C 0.4633(3) 0.4299(2) 0.40605(14) 0.0428(4) Uani 1 1 d . . .
H2 H 0.5245 0.5065 0.3836 0.051 Uiso 1 1 calc R . .
C3 C 0.2869(3) 0.4383(3) 0.46671(14) 0.0493(5) Uani 1 1 d . . .
H3 H 0.2089 0.5216 0.4918 0.059 Uiso 1 1 calc R . .
C4 C 0.2473(3) 0.3035(3) 0.48324(14) 0.0562(6) Uani 1 1 d . . .
H4 H 0.1374 0.2792 0.5216 0.067 Uiso 1 1 calc R . .
C5 C 0.3988(3) 0.2085(2) 0.43310(15) 0.0523(5) Uani 1 1 d . . .
H5 H 0.4085 0.1096 0.4322 0.063 Uiso 1 1 calc R . .
C6 C 0.1972(3) 0.5647(2) 0.22086(12) 0.0409(4) Uani 1 1 d . . .
H6 H 0.2518 0.6451 0.2019 0.049 Uiso 1 1 calc R . .
C7 C 0.0186(3) 0.5642(2) 0.27829(14) 0.0509(5) Uani 1 1 d . . .
H7 H -0.0676 0.6444 0.3043 0.061 Uiso 1 1 calc R . .
C8 C -0.0095(3) 0.4245(3) 0.29021(15) 0.0543(6) Uani 1 1 d . . .
H8 H -0.1178 0.3941 0.3257 0.065 Uiso 1 1 calc R . .
C9 C 0.1521(3) 0.3367(2) 0.23992(14) 0.0439(4) Uani 1 1 d . . .
H9 H 0.1705 0.2375 0.2361 0.053 Uiso 1 1 calc R . .
C10 C 0.2820(2) 0.42305(19) 0.19611(11) 0.0328(4) Uani 1 1 d . . .
C11 C 0.5114(3) 0.25817(19) 0.09452(13) 0.0366(4) Uani 1 1 d . . .
H11 H 0.4144 0.2087 0.1003 0.044 Uiso 1 1 calc R . .
C12 C 0.6900(3) 0.2129(2) 0.04159(13) 0.0391(4) Uani 1 1 d . . .
H12 H 0.7137 0.1334 0.0112 0.047 Uiso 1 1 calc R . .
C13 C 0.8355(2) 0.28311(18) 0.03253(11) 0.0337(4) Uani 1 1 d . . .
C14 C 0.7958(3) 0.4011(2) 0.07688(12) 0.0389(4) Uani 1 1 d . . .
H14 H 0.8925 0.4509 0.0709 0.047 Uiso 1 1 calc R . .
C15 C 0.6176(3) 0.44583(19) 0.12918(12) 0.0369(4) Uani 1 1 d . . .
H15 H 0.5933 0.5261 0.1589 0.044 Uiso 1 1 calc R . .
C16 C 0.4716(2) 0.37506(17) 0.13937(11) 0.0295(3) Uani 1 1 d . . .
C17 C 1.0213(3) 0.23710(19) -0.02215(12) 0.0383(4) Uani 1 1 d . . .
C18 C 1.1754(3) 0.20188(19) -0.06871(13) 0.0391(4) Uani 1 1 d . . .
C19 C 1.3486(3) 0.16556(19) -0.12594(13) 0.0394(4) Uani 1 1 d . . .
C20 C 1.4974(3) 0.13495(19) -0.17711(13) 0.0394(4) Uani 1 1 d . . .
C21 C 1.6621(3) 0.1349(2) -0.33765(13) 0.0427(4) Uani 1 1 d . . .
H21 H 1.5357 0.1799 -0.3638 0.051 Uiso 1 1 calc R . .
C22 C 1.8336(3) 0.1032(2) -0.39685(14) 0.0507(5) Uani 1 1 d . . .
H22 H 1.8247 0.1266 -0.4638 0.061 Uiso 1 1 calc R . .
C23 C 2.0184(3) 0.0375(2) -0.35936(14) 0.0471(5) Uani 1 1 d . . .
H23 H 2.1358 0.0157 -0.4005 0.057 Uiso 1 1 calc R . .
C24 C 2.0322(3) 0.0037(2) -0.26272(14) 0.0435(4) Uani 1 1 d . . .
H24 H 2.1592 -0.0415 -0.2372 0.052 Uiso 1 1 calc R . .
C25 C 1.8614(3) 0.0353(2) -0.20223(13) 0.0405(4) Uani 1 1 d . . .
H25 H 1.8716 0.0122 -0.1354 0.049 Uiso 1 1 calc R . .
C26 C 1.6746(3) 0.10088(18) -0.23948(12) 0.0338(4) Uani 1 1 d . . .

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 0.02266(12) 0.03192(13) 0.02732(13) -0.00765(9) -0.00336(8) -0.00693(9)
C1 0.0265(8) 0.0483(10) 0.0387(10) -0.0096(8) -0.0085(7) 0.0006(7)
C2 0.0315(9) 0.0577(11) 0.0451(10) -0.0203(9) -0.0102(8) -0.0115(8)
C3 0.0369(10) 0.0726(14) 0.0368(10) -0.0256(10) -0.0080(8) -0.0023(9)
C4 0.0429(11) 0.0773(15) 0.0327(10) 0.0060(10) -0.0020(8) -0.0133(10)
C5 0.0555(12) 0.0394(10) 0.0503(12) 0.0061(9) -0.0151(10) -0.0075(9)
C6 0.0447(10) 0.0342(9) 0.0317(9) -0.0051(7) -0.0074(7) 0.0036(7)
C7 0.0348(10) 0.0632(13) 0.0391(10) -0.0188(9) -0.0124(8) 0.0146(9)
C8 0.0248(9) 0.0980(18) 0.0495(12) -0.0340(12) -0.0014(8) -0.0182(10)
C9 0.0321(9) 0.0651(12) 0.0480(11) -0.0284(9) -0.0022(8) -0.0206(9)
C10 0.0305(8) 0.0400(9) 0.0272(8) -0.0112(7) -0.0082(6) -0.0044(7)
C11 0.0352(9) 0.0405(9) 0.0385(9) -0.0160(7) -0.0022(7) -0.0121(7)
C12 0.0428(10) 0.0373(9) 0.0379(9) -0.0173(7) -0.0029(7) -0.0066(8)
C13 0.0329(8) 0.0347(9) 0.0250(8) -0.0026(6) -0.0030(6) -0.0024(7)
C14 0.0432(10) 0.0414(9) 0.0350(9) -0.0087(7) 0.0034(7) -0.0196(8)
C15 0.0438(10) 0.0362(9) 0.0346(9) -0.0139(7) 0.0021(7) -0.0147(7)
C16 0.0316(8) 0.0314(8) 0.0233(7) -0.0063(6) -0.0057(6) -0.0050(6)
C17 0.0373(9) 0.0388(9) 0.0313(9) -0.0036(7) -0.0059(7) -0.0038(7)
C18 0.0375(9) 0.0366(9) 0.0370(9) -0.0067(7) -0.0032(7) -0.0045(7)
C19 0.0381(9) 0.0358(9) 0.0412(10) -0.0099(7) -0.0029(8) -0.0063(7)
C20 0.0384(9) 0.0330(9) 0.0438(10) -0.0105(7) -0.0021(8) -0.0062(7)
C21 0.0423(10) 0.0417(10) 0.0411(10) -0.0109(8) -0.0108(8) -0.0044(8)
C22 0.0586(13) 0.0529(12) 0.0314(10) -0.0084(8) -0.0013(9) -0.0073(10)
C23 0.0448(11) 0.0429(10) 0.0435(11) -0.0087(8) 0.0099(8) -0.0071(8)
C24 0.0328(9) 0.0428(10) 0.0472(11) -0.0094(8) -0.0033(8) -0.0023(8)
C25 0.0406(10) 0.0402(9) 0.0350(9) -0.0094(7) -0.0040(7) -0.0037(8)
C26 0.0342(8) 0.0283(8) 0.0380(9) -0.0105(7) 0.0004(7) -0.0076(7)

_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 C1 2.0269(16) . ?
Fe1 C2 2.0328(17) . ?
Fe1 C5 2.0341(19) . ?
Fe1 C8 2.0347(18) . ?
Fe1 C9 2.0356(17) . ?
Fe1 C6 2.0361(17) . ?
Fe1 C7 2.0374(18) . ?
Fe1 C4 2.042(2) . ?
Fe1 C3 2.0439(18) . ?
Fe1 C10 2.0467(16) . ?
C1 C5 1.417(3) . ?
C1 C2 1.417(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.414(3) . ?
C6 C10 1.434(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 C16 1.475(2) . ?
C11 C12 1.385(2) . ?
C11 C16 1.394(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 C17 1.437(2) . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(2) . ?
C15 H15 0.9500 . ?
C17 C18 1.196(2) . ?
C18 C19 1.378(2) . ?
C19 C20 1.199(2) . ?
C20 C26 1.437(2) . ?
C21 C22 1.380(3) . ?
C21 C26 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(2) . ?
C25 H25 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
C1 Fe1 C2 40.86(8) . . ?
C1 Fe1 C5 40.84(8) . . ?
C2 Fe1 C5 68.33(9) . . ?
C1 Fe1 C8 156.66(9) . . ?
C2 Fe1 C8 161.70(8) . . ?
C5 Fe1 C8 122.20(10) . . ?
C1 Fe1 C9 120.19(8) . . ?
C2 Fe1 C9 155.56(8) . . ?
C5 Fe1 C9 107.61(9) . . ?
C8 Fe1 C9 40.87(8) . . ?
C1 Fe1 C6 123.12(8) . . ?
C2 Fe1 C6 106.66(8) . . ?
C5 Fe1 C6 160.47(8) . . ?
C8 Fe1 C6 68.38(9) . . ?
C9 Fe1 C6 68.69(8) . . ?
C1 Fe1 C7 160.54(9) . . ?
C2 Fe1 C7 124.47(9) . . ?
C5 Fe1 C7 157.60(9) . . ?
C8 Fe1 C7 40.48(9) . . ?
C9 Fe1 C7 68.53(8) . . ?
C6 Fe1 C7 40.63(8) . . ?
C1 Fe1 C4 68.58(8) . . ?
C2 Fe1 C4 67.85(9) . . ?
C5 Fe1 C4 40.79(9) . . ?
C8 Fe1 C4 109.28(9) . . ?
C9 Fe1 C4 125.80(10) . . ?
C6 Fe1 C4 156.62(9) . . ?
C7 Fe1 C4 122.37(8) . . ?
C1 Fe1 C3 68.56(8) . . ?
C2 Fe1 C3 40.62(8) . . ?
C5 Fe1 C3 68.00(9) . . ?
C8 Fe1 C3 125.65(8) . . ?
C9 Fe1 C3 162.25(8) . . ?
C6 Fe1 C3 121.31(9) . . ?
C7 Fe1 C3 108.56(8) . . ?
C4 Fe1 C3 39.80(9) . . ?
C1 Fe1 C10 105.53(7) . . ?
C2 Fe1 C10 119.80(7) . . ?
C5 Fe1 C10 123.60(8) . . ?
C8 Fe1 C10 68.85(7) . . ?
C9 Fe1 C10 40.90(7) . . ?
C6 Fe1 C10 41.12(7) . . ?
C7 Fe1 C10 68.87(7) . . ?
C4 Fe1 C10 161.66(9) . . ?
C3 Fe1 C10 156.00(9) . . ?
C5 C1 C2 107.38(17) . . ?
C5 C1 Fe1 69.85(10) . . ?
C2 C1 Fe1 69.79(10) . . ?
C5 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
Fe1 C1 H1 125.6 . . ?
C3 C2 C1 108.11(18) . . ?
C3 C2 Fe1 70.11(10) . . ?
C1 C2 Fe1 69.35(10) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.30(18) . . ?
C4 C3 Fe1 70.03(12) . . ?
C2 C3 Fe1 69.27(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 108.42(18) . . ?
C3 C4 Fe1 70.17(11) . . ?
C5 C4 Fe1 69.31(11) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.3 . . ?
C1 C5 C4 107.79(19) . . ?
C1 C5 Fe1 69.31(10) . . ?
C4 C5 Fe1 69.90(11) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 108.36(18) . . ?
C7 C6 Fe1 69.73(11) . . ?
C10 C6 Fe1 69.84(9) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 108.26(17) . . ?
C8 C7 Fe1 69.66(11) . . ?
C6 C7 Fe1 69.63(10) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.4 . . ?
C7 C8 C9 108.26(18) . . ?
C7 C8 Fe1 69.87(11) . . ?
C9 C8 Fe1 69.60(10) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.26(18) . . ?
C8 C9 Fe1 69.53(10) . . ?
C10 C9 Fe1 69.97(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 106.86(16) . . ?
C9 C10 C16 126.99(15) . . ?
C6 C10 C16 126.10(16) . . ?
C9 C10 Fe1 69.13(10) . . ?
C6 C10 Fe1 69.05(9) . . ?
C16 C10 Fe1 125.00(11) . . ?
C12 C11 C16 121.12(16) . . ?
C12 C11 H11 119.4 . . ?
C16 C11 H11 119.4 . . ?
C11 C12 C13 120.52(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.59(15) . . ?
C12 C13 C17 121.03(16) . . ?
C14 C13 C17 120.37(16) . . ?
C15 C14 C13 120.57(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.21(15) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 117.99(15) . . ?
C11 C16 C10 121.22(15) . . ?
C15 C16 C10 120.79(14) . . ?
C18 C17 C13 178.61(19) . . ?
C17 C18 C19 177.4(2) . . ?
C20 C19 C18 178.8(2) . . ?
C19 C20 C26 179.0(2) . . ?
C22 C21 C26 119.96(17) . . ?
C22 C21 H21 120.0 . . ?
C26 C21 H21 120.0 . . ?
C21 C22 C23 120.41(17) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.04(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.27(17) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.00(17) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.31(16) . . ?
C21 C26 C20 120.52(16) . . ?
C25 C26 C20 120.17(16) . . ?

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
C2 Fe1 C1 C5 118.30(17) . . . . ?
C8 Fe1 C1 C5 -51.4(2) . . . . ?
C9 Fe1 C1 C5 -82.08(14) . . . . ?
C6 Fe1 C1 C5 -165.04(12) . . . . ?
C7 Fe1 C1 C5 165.8(2) . . . . ?
C4 Fe1 C1 C5 37.83(13) . . . . ?
C3 Fe1 C1 C5 80.73(14) . . . . ?
C10 Fe1 C1 C5 -123.83(13) . . . . ?
C5 Fe1 C1 C2 -118.30(17) . . . . ?
C8 Fe1 C1 C2 -169.67(19) . . . . ?
C9 Fe1 C1 C2 159.62(12) . . . . ?
C6 Fe1 C1 C2 76.65(13) . . . . ?
C7 Fe1 C1 C2 47.5(3) . . . . ?
C4 Fe1 C1 C2 -80.47(13) . . . . ?
C3 Fe1 C1 C2 -37.58(12) . . . . ?
C10 Fe1 C1 C2 117.86(12) . . . . ?
C5 C1 C2 C3 -0.4(2) . . . . ?
Fe1 C1 C2 C3 59.61(12) . . . . ?
C5 C1 C2 Fe1 -60.01(13) . . . . ?
C1 Fe1 C2 C3 -119.32(18) . . . . ?
C5 Fe1 C2 C3 -81.04(14) . . . . ?
C8 Fe1 C2 C3 47.6(3) . . . . ?
C9 Fe1 C2 C3 -166.01(19) . . . . ?
C6 Fe1 C2 C3 118.96(13) . . . . ?
C7 Fe1 C2 C3 78.02(15) . . . . ?
C4 Fe1 C2 C3 -36.91(13) . . . . ?
C10 Fe1 C2 C3 161.67(12) . . . . ?
C5 Fe1 C2 C1 38.29(12) . . . . ?
C8 Fe1 C2 C1 166.9(3) . . . . ?
C9 Fe1 C2 C1 -46.7(2) . . . . ?
C6 Fe1 C2 C1 -121.72(11) . . . . ?
C7 Fe1 C2 C1 -162.65(11) . . . . ?
C4 Fe1 C2 C1 82.41(13) . . . . ?
C3 Fe1 C2 C1 119.32(18) . . . . ?
C10 Fe1 C2 C1 -79.01(13) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
Fe1 C2 C3 C4 59.35(14) . . . . ?
C1 C2 C3 Fe1 -59.14(12) . . . . ?
C1 Fe1 C3 C4 -81.86(13) . . . . ?
C2 Fe1 C3 C4 -119.65(17) . . . . ?
C5 Fe1 C3 C4 -37.74(12) . . . . ?
C8 Fe1 C3 C4 76.94(16) . . . . ?
C9 Fe1 C3 C4 41.2(3) . . . . ?
C6 Fe1 C3 C4 161.52(12) . . . . ?
C7 Fe1 C3 C4 118.64(13) . . . . ?
C10 Fe1 C3 C4 -161.78(16) . . . . ?
C1 Fe1 C3 C2 37.79(12) . . . . ?
C5 Fe1 C3 C2 81.91(13) . . . . ?
C8 Fe1 C3 C2 -163.41(13) . . . . ?
C9 Fe1 C3 C2 160.9(2) . . . . ?
C6 Fe1 C3 C2 -78.83(14) . . . . ?
C7 Fe1 C3 C2 -121.71(13) . . . . ?
C4 Fe1 C3 C2 119.65(17) . . . . ?
C10 Fe1 C3 C2 -42.1(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
Fe1 C3 C4 C5 58.93(14) . . . . ?
C2 C3 C4 Fe1 -58.88(13) . . . . ?
C1 Fe1 C4 C3 81.81(13) . . . . ?
C2 Fe1 C4 C3 37.65(11) . . . . ?
C5 Fe1 C4 C3 119.69(18) . . . . ?
C8 Fe1 C4 C3 -123.00(13) . . . . ?
C9 Fe1 C4 C3 -165.66(11) . . . . ?
C6 Fe1 C4 C3 -43.0(3) . . . . ?
C7 Fe1 C4 C3 -80.09(15) . . . . ?
C10 Fe1 C4 C3 156.2(2) . . . . ?
C1 Fe1 C4 C5 -37.88(13) . . . . ?
C2 Fe1 C4 C5 -82.03(14) . . . . ?
C8 Fe1 C4 C5 117.31(14) . . . . ?
C9 Fe1 C4 C5 74.65(15) . . . . ?
C6 Fe1 C4 C5 -162.74(19) . . . . ?
C7 Fe1 C4 C5 160.22(13) . . . . ?
C3 Fe1 C4 C5 -119.69(18) . . . . ?
C10 Fe1 C4 C5 36.5(3) . . . . ?
C2 C1 C5 C4 0.4(2) . . . . ?
Fe1 C1 C5 C4 -59.54(14) . . . . ?
C2 C1 C5 Fe1 59.97(12) . . . . ?
C3 C4 C5 C1 -0.3(2) . . . . ?
Fe1 C4 C5 C1 59.17(13) . . . . ?
C3 C4 C5 Fe1 -59.47(14) . . . . ?
C2 Fe1 C5 C1 -38.30(12) . . . . ?
C8 Fe1 C5 C1 158.55(11) . . . . ?
C9 Fe1 C5 C1 116.08(12) . . . . ?
C6 Fe1 C5 C1 40.3(3) . . . . ?
C7 Fe1 C5 C1 -167.66(19) . . . . ?
C4 Fe1 C5 C1 -119.07(19) . . . . ?
C3 Fe1 C5 C1 -82.22(13) . . . . ?
C10 Fe1 C5 C1 73.91(14) . . . . ?
C1 Fe1 C5 C4 119.07(19) . . . . ?
C2 Fe1 C5 C4 80.77(14) . . . . ?
C8 Fe1 C5 C4 -82.38(16) . . . . ?
C9 Fe1 C5 C4 -124.85(14) . . . . ?
C6 Fe1 C5 C4 159.4(2) . . . . ?
C7 Fe1 C5 C4 -48.6(3) . . . . ?
C3 Fe1 C5 C4 36.85(13) . . . . ?
C10 Fe1 C5 C4 -167.02(12) . . . . ?
C1 Fe1 C6 C7 -165.59(12) . . . . ?
C2 Fe1 C6 C7 -123.95(13) . . . . ?
C5 Fe1 C6 C7 164.1(2) . . . . ?
C8 Fe1 C6 C7 37.38(12) . . . . ?
C9 Fe1 C6 C7 81.45(13) . . . . ?
C4 Fe1 C6 C7 -51.4(3) . . . . ?
C3 Fe1 C6 C7 -82.14(14) . . . . ?
C10 Fe1 C6 C7 119.56(17) . . . . ?
C1 Fe1 C6 C10 74.85(13) . . . . ?
C2 Fe1 C6 C10 116.49(11) . . . . ?
C5 Fe1 C6 C10 44.5(3) . . . . ?
C8 Fe1 C6 C10 -82.18(12) . . . . ?
C9 Fe1 C6 C10 -38.11(10) . . . . ?
C7 Fe1 C6 C10 -119.56(17) . . . . ?
C4 Fe1 C6 C10 -170.94(19) . . . . ?
C3 Fe1 C6 C10 158.31(10) . . . . ?
C10 C6 C7 C8 0.2(2) . . . . ?
Fe1 C6 C7 C8 -59.14(13) . . . . ?
C10 C6 C7 Fe1 59.36(12) . . . . ?
C1 Fe1 C7 C8 158.3(2) . . . . ?
C2 Fe1 C7 C8 -165.82(11) . . . . ?
C5 Fe1 C7 C8 -46.5(3) . . . . ?
C9 Fe1 C7 C8 37.74(12) . . . . ?
C6 Fe1 C7 C8 119.61(17) . . . . ?
C4 Fe1 C7 C8 -81.92(15) . . . . ?
C3 Fe1 C7 C8 -123.62(12) . . . . ?
C10 Fe1 C7 C8 81.78(12) . . . . ?
C1 Fe1 C7 C6 38.7(3) . . . . ?
C2 Fe1 C7 C6 74.57(14) . . . . ?
C5 Fe1 C7 C6 -166.1(2) . . . . ?
C8 Fe1 C7 C6 -119.61(17) . . . . ?
C9 Fe1 C7 C6 -81.87(12) . . . . ?
C4 Fe1 C7 C6 158.47(13) . . . . ?
C3 Fe1 C7 C6 116.78(12) . . . . ?
C10 Fe1 C7 C6 -37.83(11) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
Fe1 C7 C8 C9 -59.21(14) . . . . ?
C6 C7 C8 Fe1 59.12(13) . . . . ?
C1 Fe1 C8 C7 -161.92(18) . . . . ?
C2 Fe1 C8 C7 40.0(3) . . . . ?
C5 Fe1 C8 C7 160.95(12) . . . . ?
C9 Fe1 C8 C7 -119.50(18) . . . . ?
C6 Fe1 C8 C7 -37.52(11) . . . . ?
C4 Fe1 C8 C7 117.63(13) . . . . ?
C3 Fe1 C8 C7 76.29(15) . . . . ?
C10 Fe1 C8 C7 -81.83(12) . . . . ?
C1 Fe1 C8 C9 -42.4(3) . . . . ?
C2 Fe1 C8 C9 159.5(2) . . . . ?
C5 Fe1 C8 C9 -79.56(15) . . . . ?
C6 Fe1 C8 C9 81.98(13) . . . . ?
C7 Fe1 C8 C9 119.50(18) . . . . ?
C4 Fe1 C8 C9 -122.87(14) . . . . ?
C3 Fe1 C8 C9 -164.21(13) . . . . ?
C10 Fe1 C8 C9 37.67(12) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
Fe1 C8 C9 C10 -59.46(12) . . . . ?
C7 C8 C9 Fe1 59.37(13) . . . . ?
C1 Fe1 C9 C8 161.99(13) . . . . ?
C2 Fe1 C9 C8 -164.59(19) . . . . ?
C5 Fe1 C9 C8 119.18(15) . . . . ?
C6 Fe1 C9 C8 -81.17(14) . . . . ?
C7 Fe1 C9 C8 -37.38(14) . . . . ?
C4 Fe1 C9 C8 77.81(16) . . . . ?
C3 Fe1 C9 C8 46.5(3) . . . . ?
C10 Fe1 C9 C8 -119.48(18) . . . . ?
C1 Fe1 C9 C10 -78.53(13) . . . . ?
C2 Fe1 C9 C10 -45.1(2) . . . . ?
C5 Fe1 C9 C10 -121.34(11) . . . . ?
C8 Fe1 C9 C10 119.48(18) . . . . ?
C6 Fe1 C9 C10 38.30(10) . . . . ?
C7 Fe1 C9 C10 82.09(12) . . . . ?
C4 Fe1 C9 C10 -162.72(11) . . . . ?
C3 Fe1 C9 C10 166.0(2) . . . . ?
C8 C9 C10 C6 0.2(2) . . . . ?
Fe1 C9 C10 C6 -58.97(11) . . . . ?
C8 C9 C10 C16 177.95(16) . . . . ?
Fe1 C9 C10 C16 118.77(16) . . . . ?
C8 C9 C10 Fe1 59.19(13) . . . . ?
C7 C6 C10 C9 -0.27(19) . . . . ?
Fe1 C6 C10 C9 59.02(12) . . . . ?
C7 C6 C10 C16 -178.03(15) . . . . ?
Fe1 C6 C10 C16 -118.74(15) . . . . ?
C7 C6 C10 Fe1 -59.29(12) . . . . ?
C1 Fe1 C10 C9 118.46(11) . . . . ?
C2 Fe1 C10 C9 160.26(11) . . . . ?
C5 Fe1 C10 C9 77.76(13) . . . . ?
C8 Fe1 C10 C9 -37.65(12) . . . . ?
C6 Fe1 C10 C9 -118.58(15) . . . . ?
C7 Fe1 C10 C9 -81.19(13) . . . . ?
C4 Fe1 C10 C9 50.0(3) . . . . ?
C3 Fe1 C10 C9 -169.52(16) . . . . ?
C1 Fe1 C10 C6 -122.96(11) . . . . ?
C2 Fe1 C10 C6 -81.16(12) . . . . ?
C5 Fe1 C10 C6 -163.66(12) . . . . ?
C8 Fe1 C10 C6 80.94(13) . . . . ?
C9 Fe1 C10 C6 118.58(15) . . . . ?
C7 Fe1 C10 C6 37.39(12) . . . . ?
C4 Fe1 C10 C6 168.5(2) . . . . ?
C3 Fe1 C10 C6 -50.9(2) . . . . ?
C1 Fe1 C10 C16 -2.82(16) . . . . ?
C2 Fe1 C10 C16 38.98(17) . . . . ?
C5 Fe1 C10 C16 -43.52(18) . . . . ?
C8 Fe1 C10 C16 -158.93(17) . . . . ?
C9 Fe1 C10 C16 -121.28(19) . . . . ?
C6 Fe1 C10 C16 120.13(19) . . . . ?
C7 Fe1 C10 C16 157.53(17) . . . . ?
C4 Fe1 C10 C16 -71.3(3) . . . . ?
C3 Fe1 C10 C16 69.2(2) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C17 179.99(16) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C17 C13 C14 C15 179.83(16) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C11 C16 C10 -179.72(15) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C14 C15 C16 C10 179.53(15) . . . . ?
C9 C10 C16 C11 22.9(2) . . . . ?
C6 C10 C16 C11 -159.75(16) . . . . ?
Fe1 C10 C16 C11 111.96(16) . . . . ?
C9 C10 C16 C15 -156.94(17) . . . . ?
C6 C10 C16 C15 20.4(2) . . . . ?
Fe1 C10 C16 C15 -67.9(2) . . . . ?
C12 C13 C17 C18 128(8) . . . . ?
C14 C13 C17 C18 -51(8) . . . . ?
C13 C17 C18 C19 -42(11) . . . . ?
C17 C18 C19 C20 -18(13) . . . . ?
C18 C19 C20 C26 49(19) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C21 C26 C20 179.26(18) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C24 C25 C26 C20 -179.46(17) . . . . ?
C19 C20 C26 C21 -49(12) . . . . ?
C19 C20 C26 C25 130(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050


data_donw028_b
_database_code_depnum_ccdc_archive 'CCDC 898335'
#TrackingRef 'donw028_b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 Fe N3'
_chemical_formula_weight         419.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P12(1)1

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

_cell_length_a                   11.3194(6)
_cell_length_b                   5.7682(3)
_cell_length_c                   14.8959(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.364(4)
_cell_angle_gamma                90.00
_cell_volume                     969.77(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2220
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      60.23

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    6.348
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            11621
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         72.40
_reflns_number_total             3644
_reflns_number_gt                2796
_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 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^)+(0.0933P)^2^+0.1825P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(8)
_refine_ls_number_reflns         3644
_refine_ls_number_parameters     263
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Fe Fe 0.75137(7) 0.00584(17) 0.40189(6) 0.0625(3) Uani 1 1 d . . .
N1 N 0.8723(5) 0.3206(13) 0.9322(4) 0.0848(17) Uani 1 1 d . . .
N2 N 0.8760(6) 0.5547(13) 0.9464(5) 0.095(2) Uani 1 1 d . . .
N3 N 0.7932(6) 0.6023(13) 1.0021(5) 0.0912(19) Uani 1 1 d . . .
C1 C 0.9161(7) -0.0788(15) 0.3691(6) 0.089(2) Uani 1 1 d . . .
H1A H 0.9611 -0.2212 0.3891 0.107 Uiso 1 1 calc R . .
C2 C 0.8444(8) -0.0579(18) 0.2932(6) 0.099(3) Uani 1 1 d . . .
H2A H 0.8265 -0.1858 0.2489 0.119 Uiso 1 1 calc R . .
C3 C 0.7965(8) 0.1545(19) 0.2868(6) 0.096(3) Uani 1 1 d . . .
H3A H 0.7405 0.2127 0.2367 0.116 Uiso 1 1 calc R . .
C4 C 0.8409(9) 0.2826(15) 0.3629(8) 0.114(4) Uani 1 1 d . . .
H4A H 0.8252 0.4491 0.3765 0.137 Uiso 1 1 calc R . .
C5 C 0.9174(8) 0.127(2) 0.4138(6) 0.097(3) Uani 1 1 d . . .
H5A H 0.9648 0.1641 0.4715 0.116 Uiso 1 1 calc R . .
C6 C 0.6951(6) -0.2416(12) 0.4856(4) 0.0708(16) Uani 1 1 d . . .
H6A H 0.7418 -0.3791 0.5088 0.085 Uiso 1 1 calc R . .
C7 C 0.6203(6) -0.2331(13) 0.4056(4) 0.0725(17) Uani 1 1 d . . .
H7A H 0.6056 -0.3639 0.3621 0.087 Uiso 1 1 calc R . .
C8 C 0.5719(5) -0.0103(16) 0.3958(4) 0.0707(15) Uani 1 1 d . . .
H8A H 0.5161 0.0451 0.3450 0.085 Uiso 1 1 calc R . .
C9 C 0.6147(6) 0.1211(12) 0.4718(4) 0.0649(14) Uani 1 1 d . . .
H9A H 0.5954 0.2871 0.4834 0.078 Uiso 1 1 calc R . .
C10 C 0.6911(5) -0.0211(14) 0.5280(4) 0.0671(15) Uani 1 1 d . . .
C11 C 0.7355(6) 0.2511(12) 0.6575(4) 0.0708(16) Uani 1 1 d . . .
H11A H 0.6795 0.3577 0.6304 0.085 Uiso 1 1 calc R . .
C12 C 0.7974(6) 0.3070(15) 0.7391(5) 0.0783(18) Uani 1 1 d . . .
H12A H 0.7841 0.4528 0.7662 0.094 Uiso 1 1 calc R . .
C13 C 0.8776(6) 0.1546(17) 0.7811(5) 0.084(2) Uani 1 1 d . . .
C14 C 0.8969(6) -0.0545(15) 0.7407(5) 0.087(2) Uani 1 1 d . . .
H14A H 0.9513 -0.1615 0.7694 0.105 Uiso 1 1 calc R . .
C15 C 0.8375(6) -0.1120(14) 0.6579(5) 0.0771(18) Uani 1 1 d . . .
H15A H 0.8533 -0.2560 0.6302 0.092 Uiso 1 1 calc R . .
C16 C 0.7548(5) 0.0415(15) 0.6154(4) 0.0663(17) Uani 1 1 d . . .
C17 C 0.9471(7) 0.213(2) 0.8682(5) 0.111(3) Uani 1 1 d . . .
H17A H 0.9826 0.0695 0.8950 0.134 Uiso 1 1 calc R . .
H17B H 1.0123 0.3199 0.8561 0.134 Uiso 1 1 calc R . .
C18 C 0.7879(6) 0.2243(14) 0.9782(4) 0.0783(18) Uani 1 1 d . . .
H18A H 0.7678 0.0646 0.9804 0.094 Uiso 1 1 calc R . .
C19 C 0.7361(7) 0.4041(13) 1.0219(5) 0.0766(18) Uani 1 1 d . . .
C20 C 0.6119(8) 0.5917(13) 1.1312(5) 0.084(2) Uani 1 1 d . . .
H20A H 0.6616 0.7245 1.1325 0.101 Uiso 1 1 calc R . .
C21 C 0.5140(9) 0.5868(17) 1.1820(5) 0.101(3) Uani 1 1 d . . .
H21A H 0.4973 0.7191 1.2168 0.121 Uiso 1 1 calc R . .
C22 C 0.4414(8) 0.4003(19) 1.1836(5) 0.095(2) Uani 1 1 d . . .
H22A H 0.3756 0.3998 1.2196 0.113 Uiso 1 1 calc R . .
C23 C 0.4659(7) 0.2115(16) 1.1316(5) 0.091(2) Uani 1 1 d . . .
H23A H 0.4156 0.0797 1.1310 0.109 Uiso 1 1 calc R . .
C24 C 0.5638(6) 0.2106(13) 1.0798(4) 0.0750(18) Uani 1 1 d . . .
H24A H 0.5801 0.0778 1.0451 0.090 Uiso 1 1 calc R . .
C25 C 0.6369(6) 0.4025(12) 1.0788(4) 0.0721(16) Uani 1 1 d . . .

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
Fe 0.0591(5) 0.0670(5) 0.0627(5) 0.0023(5) 0.0127(3) -0.0020(5)
N1 0.079(4) 0.109(5) 0.066(3) 0.000(3) 0.000(3) -0.006(3)
N2 0.092(4) 0.107(6) 0.085(4) 0.005(4) -0.008(3) -0.024(4)
N3 0.093(5) 0.095(5) 0.083(4) 0.000(3) -0.006(3) -0.021(4)
C1 0.079(5) 0.088(5) 0.106(6) 0.007(5) 0.040(5) 0.006(4)
C2 0.092(6) 0.131(9) 0.079(5) -0.024(5) 0.031(4) -0.025(5)
C3 0.079(5) 0.124(8) 0.088(5) 0.038(5) 0.016(4) 0.009(5)
C4 0.112(7) 0.063(5) 0.179(10) -0.009(5) 0.093(7) -0.012(4)
C5 0.075(5) 0.137(8) 0.080(5) -0.008(5) 0.011(4) -0.035(5)
C6 0.072(4) 0.067(4) 0.076(4) 0.002(3) 0.021(3) -0.004(3)
C7 0.072(4) 0.075(4) 0.072(4) -0.003(3) 0.016(3) -0.012(3)
C8 0.061(3) 0.081(4) 0.069(3) 0.000(4) 0.005(2) -0.011(4)
C9 0.061(3) 0.073(4) 0.061(3) 0.009(3) 0.010(3) -0.002(3)
C10 0.064(3) 0.071(4) 0.068(3) 0.001(3) 0.017(3) -0.005(3)
C11 0.072(4) 0.074(4) 0.068(4) 0.001(3) 0.012(3) -0.003(3)
C12 0.069(4) 0.099(5) 0.068(4) -0.007(3) 0.016(3) -0.008(4)
C13 0.065(4) 0.125(7) 0.063(4) 0.004(4) 0.012(3) 0.006(4)
C14 0.068(4) 0.120(8) 0.075(4) 0.009(4) 0.010(3) 0.015(4)
C15 0.067(4) 0.097(5) 0.069(4) 0.009(3) 0.019(3) 0.014(3)
C16 0.059(3) 0.081(5) 0.061(3) 0.012(3) 0.018(2) 0.010(3)
C17 0.073(5) 0.194(11) 0.068(4) -0.001(5) 0.012(4) 0.010(5)
C18 0.078(4) 0.091(5) 0.067(4) 0.005(3) 0.008(3) 0.003(4)
C19 0.087(5) 0.074(4) 0.067(4) 0.002(3) -0.007(3) -0.002(4)
C20 0.118(6) 0.073(4) 0.060(4) -0.012(3) -0.006(4) 0.005(4)
C21 0.118(7) 0.115(7) 0.068(4) -0.019(4) 0.009(5) 0.040(6)
C22 0.095(6) 0.123(7) 0.068(4) 0.006(4) 0.021(4) 0.029(5)
C23 0.093(5) 0.104(6) 0.074(4) -0.002(4) 0.003(4) 0.000(4)
C24 0.083(4) 0.083(5) 0.059(3) -0.002(3) 0.006(3) 0.006(4)
C25 0.081(4) 0.078(4) 0.056(3) -0.002(3) 0.001(3) 0.009(3)

_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
Fe C4 2.000(8) . ?
Fe C5 2.001(8) . ?
Fe C3 2.017(8) . ?
Fe C1 2.023(8) . ?
Fe C6 2.029(7) . ?
Fe C7 2.029(7) . ?
Fe C8 2.029(6) . ?
Fe C2 2.031(8) . ?
Fe C9 2.041(7) . ?
Fe C10 2.053(6) . ?
N1 C18 1.338(9) . ?
N1 N2 1.367(10) . ?
N1 C17 1.461(10) . ?
N2 N3 1.326(10) . ?
N3 C19 1.357(9) . ?
C1 C2 1.346(12) . ?
C1 C5 1.363(12) . ?
C2 C3 1.340(14) . ?
C3 C4 1.414(13) . ?
C4 C5 1.423(14) . ?
C6 C7 1.409(9) . ?
C6 C10 1.423(10) . ?
C7 C8 1.401(11) . ?
C8 C9 1.417(9) . ?
C9 C10 1.418(9) . ?
C10 C16 1.484(8) . ?
C11 C16 1.387(10) . ?
C11 C12 1.394(9) . ?
C12 C13 1.380(11) . ?
C13 C14 1.372(11) . ?
C13 C17 1.503(10) . ?
C14 C15 1.400(9) . ?
C15 C16 1.404(9) . ?
C18 C19 1.379(11) . ?
C19 C25 1.457(10) . ?
C20 C25 1.384(9) . ?
C20 C21 1.389(12) . ?
C21 C22 1.356(13) . ?
C22 C23 1.377(12) . ?
C23 C24 1.397(10) . ?
C24 C25 1.383(10) . ?

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 Fe C5 41.7(4) . . ?
C4 Fe C3 41.2(4) . . ?
C5 Fe C3 68.3(4) . . ?
C4 Fe C1 68.1(3) . . ?
C5 Fe C1 39.6(4) . . ?
C3 Fe C1 66.4(3) . . ?
C4 Fe C6 158.3(4) . . ?
C5 Fe C6 121.9(4) . . ?
C3 Fe C6 158.9(4) . . ?
C1 Fe C6 108.4(3) . . ?
C4 Fe C7 159.7(4) . . ?
C5 Fe C7 156.9(4) . . ?
C3 Fe C7 123.0(4) . . ?
C1 Fe C7 122.1(3) . . ?
C6 Fe C7 40.6(3) . . ?
C4 Fe C8 123.4(4) . . ?
C5 Fe C8 161.9(4) . . ?
C3 Fe C8 107.4(3) . . ?
C1 Fe C8 156.4(3) . . ?
C6 Fe C8 68.6(3) . . ?
C7 Fe C8 40.4(3) . . ?
C4 Fe C2 67.0(4) . . ?
C5 Fe C2 66.0(3) . . ?
C3 Fe C2 38.7(4) . . ?
C1 Fe C2 38.8(3) . . ?
C6 Fe C2 124.6(3) . . ?
C7 Fe C2 108.9(3) . . ?
C8 Fe C2 122.3(3) . . ?
C4 Fe C9 108.0(3) . . ?
C5 Fe C9 125.7(4) . . ?
C3 Fe C9 123.1(3) . . ?
C1 Fe C9 161.9(3) . . ?
C6 Fe C9 68.3(3) . . ?
C7 Fe C9 67.9(3) . . ?
C8 Fe C9 40.7(3) . . ?
C2 Fe C9 157.7(3) . . ?
C4 Fe C10 122.5(4) . . ?
C5 Fe C10 108.7(3) . . ?
C3 Fe C10 158.9(4) . . ?
C1 Fe C10 125.4(3) . . ?
C6 Fe C10 40.8(3) . . ?
C7 Fe C10 68.2(3) . . ?
C8 Fe C10 68.6(2) . . ?
C2 Fe C10 160.8(4) . . ?
C9 Fe C10 40.5(2) . . ?
C18 N1 N2 110.2(7) . . ?
C18 N1 C17 129.0(8) . . ?
N2 N1 C17 120.6(8) . . ?
N3 N2 N1 106.6(6) . . ?
N2 N3 C19 109.4(7) . . ?
C2 C1 C5 108.4(9) . . ?
C2 C1 Fe 71.0(5) . . ?
C5 C1 Fe 69.3(5) . . ?
C3 C2 C1 110.9(8) . . ?
C3 C2 Fe 70.1(5) . . ?
C1 C2 Fe 70.3(5) . . ?
C2 C3 C4 107.7(8) . . ?
C2 C3 Fe 71.2(5) . . ?
C4 C3 Fe 68.8(5) . . ?
C3 C4 C5 105.3(7) . . ?
C3 C4 Fe 70.0(5) . . ?
C5 C4 Fe 69.2(5) . . ?
C1 C5 C4 107.8(8) . . ?
C1 C5 Fe 71.1(5) . . ?
C4 C5 Fe 69.2(5) . . ?
C7 C6 C10 107.9(6) . . ?
C7 C6 Fe 69.7(4) . . ?
C10 C6 Fe 70.5(4) . . ?
C8 C7 C6 109.0(6) . . ?
C8 C7 Fe 69.8(4) . . ?
C6 C7 Fe 69.7(4) . . ?
C7 C8 C9 107.5(6) . . ?
C7 C8 Fe 69.8(4) . . ?
C9 C8 Fe 70.1(3) . . ?
C8 C9 C10 108.6(6) . . ?
C8 C9 Fe 69.2(4) . . ?
C10 C9 Fe 70.2(4) . . ?
C9 C10 C6 107.1(6) . . ?
C9 C10 C16 127.7(7) . . ?
C6 C10 C16 125.3(7) . . ?
C9 C10 Fe 69.3(4) . . ?
C6 C10 Fe 68.7(4) . . ?
C16 C10 Fe 127.7(4) . . ?
C16 C11 C12 120.6(7) . . ?
C13 C12 C11 121.2(7) . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 C17 119.0(8) . . ?
C12 C13 C17 122.2(9) . . ?
C13 C14 C15 120.9(7) . . ?
C14 C15 C16 120.5(7) . . ?
C11 C16 C15 117.9(6) . . ?
C11 C16 C10 121.7(6) . . ?
C15 C16 C10 120.3(7) . . ?
N1 C17 C13 111.6(6) . . ?
N1 C18 C19 106.0(7) . . ?
N3 C19 C18 107.7(7) . . ?
N3 C19 C25 122.2(7) . . ?
C18 C19 C25 130.1(7) . . ?
C25 C20 C21 119.8(8) . . ?
C22 C21 C20 122.4(8) . . ?
C21 C22 C23 118.0(8) . . ?
C22 C23 C24 121.1(9) . . ?
C25 C24 C23 120.2(7) . . ?
C24 C25 C20 118.5(7) . . ?
C24 C25 C19 120.0(6) . . ?
C20 C25 C19 121.5(7) . . ?

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
C18 N1 N2 N3 0.3(8) . . . . ?
C17 N1 N2 N3 175.5(6) . . . . ?
N1 N2 N3 C19 -1.2(8) . . . . ?
C4 Fe C1 C2 -80.1(7) . . . . ?
C5 Fe C1 C2 -119.2(8) . . . . ?
C3 Fe C1 C2 -35.2(6) . . . . ?
C6 Fe C1 C2 122.8(6) . . . . ?
C7 Fe C1 C2 80.1(6) . . . . ?
C8 Fe C1 C2 44.1(11) . . . . ?
C9 Fe C1 C2 -160.7(9) . . . . ?
C10 Fe C1 C2 164.9(6) . . . . ?
C4 Fe C1 C5 39.1(6) . . . . ?
C3 Fe C1 C5 83.9(6) . . . . ?
C6 Fe C1 C5 -118.1(5) . . . . ?
C7 Fe C1 C5 -160.7(5) . . . . ?
C8 Fe C1 C5 163.3(8) . . . . ?
C2 Fe C1 C5 119.2(8) . . . . ?
C9 Fe C1 C5 -41.6(12) . . . . ?
C10 Fe C1 C5 -76.0(6) . . . . ?
C5 C1 C2 C3 -1.1(11) . . . . ?
Fe C1 C2 C3 58.4(7) . . . . ?
C5 C1 C2 Fe -59.4(6) . . . . ?
C4 Fe C2 C3 -39.0(6) . . . . ?
C5 Fe C2 C3 -84.6(6) . . . . ?
C1 Fe C2 C3 -122.2(8) . . . . ?
C6 Fe C2 C3 162.0(5) . . . . ?
C7 Fe C2 C3 119.7(6) . . . . ?
C8 Fe C2 C3 77.1(6) . . . . ?
C9 Fe C2 C3 42.1(11) . . . . ?
C10 Fe C2 C3 -162.5(9) . . . . ?
C4 Fe C2 C1 83.2(7) . . . . ?
C5 Fe C2 C1 37.5(6) . . . . ?
C3 Fe C2 C1 122.2(8) . . . . ?
C6 Fe C2 C1 -75.8(6) . . . . ?
C7 Fe C2 C1 -118.2(5) . . . . ?
C8 Fe C2 C1 -160.7(5) . . . . ?
C9 Fe C2 C1 164.3(7) . . . . ?
C10 Fe C2 C1 -40.3(12) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
Fe C2 C3 C4 59.4(5) . . . . ?
C1 C2 C3 Fe -58.5(6) . . . . ?
C4 Fe C3 C2 118.4(7) . . . . ?
C5 Fe C3 C2 78.4(6) . . . . ?
C1 Fe C3 C2 35.3(5) . . . . ?
C6 Fe C3 C2 -44.7(11) . . . . ?
C7 Fe C3 C2 -78.8(6) . . . . ?
C8 Fe C3 C2 -120.3(5) . . . . ?
C9 Fe C3 C2 -162.3(5) . . . . ?
C10 Fe C3 C2 164.1(7) . . . . ?
C5 Fe C3 C4 -40.1(5) . . . . ?
C1 Fe C3 C4 -83.1(6) . . . . ?
C6 Fe C3 C4 -163.2(8) . . . . ?
C7 Fe C3 C4 162.8(5) . . . . ?
C8 Fe C3 C4 121.3(6) . . . . ?
C2 Fe C3 C4 -118.4(7) . . . . ?
C9 Fe C3 C4 79.3(6) . . . . ?
C10 Fe C3 C4 45.6(11) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
Fe C3 C4 C5 60.6(6) . . . . ?
C2 C3 C4 Fe -60.9(6) . . . . ?
C5 Fe C4 C3 116.0(7) . . . . ?
C1 Fe C4 C3 78.8(5) . . . . ?
C6 Fe C4 C3 163.6(7) . . . . ?
C7 Fe C4 C3 -45.5(11) . . . . ?
C8 Fe C4 C3 -77.9(5) . . . . ?
C2 Fe C4 C3 36.7(5) . . . . ?
C9 Fe C4 C3 -120.1(5) . . . . ?
C10 Fe C4 C3 -162.3(5) . . . . ?
C3 Fe C4 C5 -116.0(7) . . . . ?
C1 Fe C4 C5 -37.2(5) . . . . ?
C6 Fe C4 C5 47.7(10) . . . . ?
C7 Fe C4 C5 -161.5(8) . . . . ?
C8 Fe C4 C5 166.2(5) . . . . ?
C2 Fe C4 C5 -79.3(6) . . . . ?
C9 Fe C4 C5 124.0(5) . . . . ?
C10 Fe C4 C5 81.8(6) . . . . ?
C2 C1 C5 C4 0.8(10) . . . . ?
Fe C1 C5 C4 -59.7(6) . . . . ?
C2 C1 C5 Fe 60.5(6) . . . . ?
C3 C4 C5 C1 -0.3(9) . . . . ?
Fe C4 C5 C1 60.9(6) . . . . ?
C3 C4 C5 Fe -61.2(6) . . . . ?
C4 Fe C5 C1 -118.4(7) . . . . ?
C3 Fe C5 C1 -78.8(6) . . . . ?
C6 Fe C5 C1 80.4(5) . . . . ?
C7 Fe C5 C1 45.3(10) . . . . ?
C8 Fe C5 C1 -158.3(9) . . . . ?
C2 Fe C5 C1 -36.8(5) . . . . ?
C9 Fe C5 C1 165.3(4) . . . . ?
C10 Fe C5 C1 123.4(5) . . . . ?
C3 Fe C5 C4 39.6(5) . . . . ?
C1 Fe C5 C4 118.4(7) . . . . ?
C6 Fe C5 C4 -161.2(5) . . . . ?
C7 Fe C5 C4 163.7(7) . . . . ?
C8 Fe C5 C4 -39.8(12) . . . . ?
C2 Fe C5 C4 81.7(6) . . . . ?
C9 Fe C5 C4 -76.3(6) . . . . ?
C10 Fe C5 C4 -118.2(6) . . . . ?
C4 Fe C6 C7 164.9(8) . . . . ?
C5 Fe C6 C7 -159.7(5) . . . . ?
C3 Fe C6 C7 -46.1(10) . . . . ?
C1 Fe C6 C7 -118.2(5) . . . . ?
C8 Fe C6 C7 36.9(4) . . . . ?
C2 Fe C6 C7 -78.4(5) . . . . ?
C9 Fe C6 C7 80.8(4) . . . . ?
C10 Fe C6 C7 118.6(6) . . . . ?
C4 Fe C6 C10 46.4(10) . . . . ?
C5 Fe C6 C10 81.8(5) . . . . ?
C3 Fe C6 C10 -164.6(8) . . . . ?
C1 Fe C6 C10 123.3(5) . . . . ?
C7 Fe C6 C10 -118.6(6) . . . . ?
C8 Fe C6 C10 -81.7(4) . . . . ?
C2 Fe C6 C10 163.0(4) . . . . ?
C9 Fe C6 C10 -37.7(4) . . . . ?
C10 C6 C7 C8 1.6(8) . . . . ?
Fe C6 C7 C8 -58.9(5) . . . . ?
C10 C6 C7 Fe 60.5(5) . . . . ?
C4 Fe C7 C8 -43.6(11) . . . . ?
C5 Fe C7 C8 169.0(7) . . . . ?
C3 Fe C7 C8 -77.7(5) . . . . ?
C1 Fe C7 C8 -158.7(4) . . . . ?
C6 Fe C7 C8 120.4(6) . . . . ?
C2 Fe C7 C8 -118.0(5) . . . . ?
C9 Fe C7 C8 38.4(4) . . . . ?
C10 Fe C7 C8 82.2(4) . . . . ?
C4 Fe C7 C6 -164.0(8) . . . . ?
C5 Fe C7 C6 48.6(9) . . . . ?
C3 Fe C7 C6 162.0(5) . . . . ?
C1 Fe C7 C6 80.9(5) . . . . ?
C8 Fe C7 C6 -120.4(6) . . . . ?
C2 Fe C7 C6 121.6(5) . . . . ?
C9 Fe C7 C6 -82.0(4) . . . . ?
C10 Fe C7 C6 -38.2(4) . . . . ?
C6 C7 C8 C9 -1.4(7) . . . . ?
Fe C7 C8 C9 -60.2(4) . . . . ?
C6 C7 C8 Fe 58.8(5) . . . . ?
C4 Fe C8 C7 163.3(5) . . . . ?
C5 Fe C8 C7 -166.0(9) . . . . ?
C3 Fe C8 C7 120.9(5) . . . . ?
C1 Fe C8 C7 50.2(9) . . . . ?
C6 Fe C8 C7 -37.1(4) . . . . ?
C2 Fe C8 C7 81.2(6) . . . . ?
C9 Fe C8 C7 -118.3(6) . . . . ?
C10 Fe C8 C7 -81.1(4) . . . . ?
C4 Fe C8 C9 -78.4(5) . . . . ?
C5 Fe C8 C9 -47.7(11) . . . . ?
C3 Fe C8 C9 -120.9(5) . . . . ?
C1 Fe C8 C9 168.4(7) . . . . ?
C6 Fe C8 C9 81.2(4) . . . . ?
C7 Fe C8 C9 118.3(6) . . . . ?
C2 Fe C8 C9 -160.5(5) . . . . ?
C10 Fe C8 C9 37.2(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
Fe C8 C9 C10 -59.3(5) . . . . ?
C7 C8 C9 Fe 60.1(4) . . . . ?
C4 Fe C9 C8 120.8(6) . . . . ?
C5 Fe C9 C8 163.5(5) . . . . ?
C3 Fe C9 C8 77.9(6) . . . . ?
C1 Fe C9 C8 -165.1(9) . . . . ?
C6 Fe C9 C8 -82.0(5) . . . . ?
C7 Fe C9 C8 -38.0(5) . . . . ?
C2 Fe C9 C8 47.9(10) . . . . ?
C10 Fe C9 C8 -119.9(6) . . . . ?
C4 Fe C9 C10 -119.3(5) . . . . ?
C5 Fe C9 C10 -76.5(6) . . . . ?
C3 Fe C9 C10 -162.2(5) . . . . ?
C1 Fe C9 C10 -45.1(11) . . . . ?
C6 Fe C9 C10 38.0(4) . . . . ?
C7 Fe C9 C10 81.9(4) . . . . ?
C8 Fe C9 C10 119.9(6) . . . . ?
C2 Fe C9 C10 167.8(8) . . . . ?
C8 C9 C10 C6 0.2(7) . . . . ?
Fe C9 C10 C6 -58.5(4) . . . . ?
C8 C9 C10 C16 -179.1(6) . . . . ?
Fe C9 C10 C16 122.2(6) . . . . ?
C8 C9 C10 Fe 58.7(4) . . . . ?
C7 C6 C10 C9 -1.1(7) . . . . ?
Fe C6 C10 C9 58.9(4) . . . . ?
C7 C6 C10 C16 178.2(6) . . . . ?
Fe C6 C10 C16 -121.8(6) . . . . ?
C7 C6 C10 Fe -59.9(5) . . . . ?
C4 Fe C10 C9 79.5(5) . . . . ?
C5 Fe C10 C9 123.5(5) . . . . ?
C3 Fe C10 C9 45.6(10) . . . . ?
C1 Fe C10 C9 164.3(5) . . . . ?
C6 Fe C10 C9 -119.0(6) . . . . ?
C7 Fe C10 C9 -81.0(4) . . . . ?
C8 Fe C10 C9 -37.4(4) . . . . ?
C2 Fe C10 C9 -165.9(9) . . . . ?
C4 Fe C10 C6 -161.5(5) . . . . ?
C5 Fe C10 C6 -117.5(5) . . . . ?
C3 Fe C10 C6 164.6(8) . . . . ?
C1 Fe C10 C6 -76.7(5) . . . . ?
C7 Fe C10 C6 38.0(4) . . . . ?
C8 Fe C10 C6 81.6(5) . . . . ?
C2 Fe C10 C6 -46.9(11) . . . . ?
C9 Fe C10 C6 119.0(6) . . . . ?
C4 Fe C10 C16 -42.7(9) . . . . ?
C5 Fe C10 C16 1.3(8) . . . . ?
C3 Fe C10 C16 -76.6(11) . . . . ?
C1 Fe C10 C16 42.1(9) . . . . ?
C6 Fe C10 C16 118.8(8) . . . . ?
C7 Fe C10 C16 156.8(8) . . . . ?
C8 Fe C10 C16 -159.6(8) . . . . ?
C2 Fe C10 C16 71.9(14) . . . . ?
C9 Fe C10 C16 -122.2(9) . . . . ?
C16 C11 C12 C13 -1.2(11) . . . . ?
C11 C12 C13 C14 0.7(12) . . . . ?
C11 C12 C13 C17 178.8(7) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C17 C13 C14 C15 -177.6(7) . . . . ?
C13 C14 C15 C16 -1.4(12) . . . . ?
C12 C11 C16 C15 0.5(10) . . . . ?
C12 C11 C16 C10 -179.3(6) . . . . ?
C14 C15 C16 C11 0.8(10) . . . . ?
C14 C15 C16 C10 -179.4(7) . . . . ?
C9 C10 C16 C11 6.8(10) . . . . ?
C6 C10 C16 C11 -172.3(6) . . . . ?
Fe C10 C16 C11 98.6(7) . . . . ?
C9 C10 C16 C15 -172.9(6) . . . . ?
C6 C10 C16 C15 7.9(10) . . . . ?
Fe C10 C16 C15 -81.1(9) . . . . ?
C18 N1 C17 C13 71.6(11) . . . . ?
N2 N1 C17 C13 -102.6(9) . . . . ?
C14 C13 C17 N1 -137.7(8) . . . . ?
C12 C13 C17 N1 44.2(12) . . . . ?
N2 N1 C18 C19 0.6(8) . . . . ?
C17 N1 C18 C19 -174.0(6) . . . . ?
N2 N3 C19 C18 1.6(9) . . . . ?
N2 N3 C19 C25 -177.3(6) . . . . ?
N1 C18 C19 N3 -1.3(8) . . . . ?
N1 C18 C19 C25 177.5(6) . . . . ?
C25 C20 C21 C22 1.1(13) . . . . ?
C20 C21 C22 C23 -1.0(13) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 C20 1.1(10) . . . . ?
C23 C24 C25 C19 -177.6(6) . . . . ?
C21 C20 C25 C24 -1.1(11) . . . . ?
C21 C20 C25 C19 177.6(7) . . . . ?
N3 C19 C25 C24 164.4(7) . . . . ?
C18 C19 C25 C24 -14.3(11) . . . . ?
N3 C19 C25 C20 -14.3(10) . . . . ?
C18 C19 C25 C20 167.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.057


data_donw029a
_database_code_depnum_ccdc_archive 'CCDC 898336'
#TrackingRef 'donw029a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Fe'
_chemical_formula_weight         362.23

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'
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)/c

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

_cell_length_a                   21.166(4)
_cell_length_b                   9.9360(17)
_cell_length_c                   8.1878(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.968(3)
_cell_angle_gamma                90.00
_cell_volume                     1719.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1795
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.74

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'

_exptl_special_details           
;
Data collection is performed with four batch runs at
\f = 0.00 \% (600 frames), at \f = 90.00 \%
(600 frames), at \f = 180 \% (600 frames) and
at \f = 270 \% (600 frames).
Frame width = 0.30 \& in \w.
;

_diffrn_ambient_temperature      200(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 AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            20821
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3965
_reflns_number_gt                2740
_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 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^)+(0.0333P)^2^+0.2522P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3965
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Fe Fe 0.385787(16) 0.51339(3) 1.29687(4) 0.03046(12) Uani 1 1 d . . .
C1 C 0.39915(15) 0.4645(3) 1.5372(3) 0.0494(7) Uani 1 1 d . . .
H1 H 0.4199 0.5187 1.6191 0.059 Uiso 1 1 calc R . .
C2 C 0.42783(14) 0.3684(3) 1.4394(4) 0.0514(8) Uani 1 1 d . . .
H2 H 0.4715 0.3459 1.4439 0.062 Uiso 1 1 calc R . .
C3 C 0.38121(15) 0.3118(3) 1.3346(4) 0.0519(8) Uani 1 1 d . . .
H3 H 0.3877 0.2440 1.2553 0.062 Uiso 1 1 calc R . .
C4 C 0.32281(14) 0.3719(3) 1.3660(3) 0.0499(7) Uani 1 1 d . . .
H4 H 0.2831 0.3525 1.3119 0.060 Uiso 1 1 calc R . .
C5 C 0.33427(14) 0.4661(3) 1.4923(4) 0.0492(7) Uani 1 1 d . . .
H5 H 0.3034 0.5213 1.5393 0.059 Uiso 1 1 calc R . .
C6 C 0.36572(12) 0.7076(2) 1.2301(3) 0.0348(6) Uani 1 1 d . . .
H6 H 0.3404 0.7692 1.2867 0.042 Uiso 1 1 calc R . .
C7 C 0.43185(12) 0.6902(2) 1.2565(3) 0.0389(6) Uani 1 1 d . . .
H7 H 0.4584 0.7379 1.3335 0.047 Uiso 1 1 calc R . .
C8 C 0.45131(12) 0.5897(3) 1.1487(3) 0.0384(6) Uani 1 1 d . . .
H8 H 0.4934 0.5581 1.1402 0.046 Uiso 1 1 calc R . .
C9 C 0.39726(11) 0.5438(2) 1.0549(3) 0.0348(6) Uani 1 1 d . . .
H9 H 0.3970 0.4760 0.9731 0.042 Uiso 1 1 calc R . .
C10 C 0.34334(11) 0.6172(2) 1.1044(3) 0.0310(5) Uani 1 1 d . . .
C11 C 0.27778(11) 0.6047(2) 1.0375(3) 0.0305(5) Uani 1 1 d . . .
C12 C 0.23287(11) 0.7027(2) 1.0686(3) 0.0372(6) Uani 1 1 d . . .
H12 H 0.2443 0.7756 1.1392 0.045 Uiso 1 1 calc R . .
C13 C 0.17212(12) 0.6961(2) 0.9988(3) 0.0406(6) Uani 1 1 d . . .
H13 H 0.1425 0.7645 1.0217 0.049 Uiso 1 1 calc R . .
C14 C 0.15382(12) 0.5907(3) 0.8958(3) 0.0383(6) Uani 1 1 d . . .
C15 C 0.19822(12) 0.4910(3) 0.8664(3) 0.0445(6) Uani 1 1 d . . .
H15 H 0.1864 0.4170 0.7979 0.053 Uiso 1 1 calc R . .
C16 C 0.25860(12) 0.4983(2) 0.9349(3) 0.0404(6) Uani 1 1 d . . .
H16 H 0.2881 0.4295 0.9121 0.049 Uiso 1 1 calc R . .
C17 C 0.09063(13) 0.5868(3) 0.8197(3) 0.0435(7) Uani 1 1 d . . .
C18 C 0.03869(13) 0.5881(3) 0.7572(3) 0.0440(7) Uani 1 1 d . . .
C19 C -0.03992(13) 0.6934(3) 0.5681(3) 0.0490(7) Uani 1 1 d . . .
H19 H -0.0081 0.7527 0.5331 0.059 Uiso 1 1 calc R . .
C20 C -0.10119(13) 0.7053(3) 0.5032(4) 0.0570(8) Uani 1 1 d . . .
H20 H -0.1113 0.7722 0.4231 0.068 Uiso 1 1 calc R . .
C21 C -0.14770(13) 0.6207(3) 0.5543(3) 0.0494(7) Uani 1 1 d . . .
H21 H -0.1900 0.6304 0.5111 0.059 Uiso 1 1 calc R . .
C22 C -0.13317(13) 0.5229(3) 0.6672(4) 0.0502(7) Uani 1 1 d . . .
H22 H -0.1653 0.4642 0.7015 0.060 Uiso 1 1 calc R . .
C23 C -0.07175(13) 0.5090(3) 0.7318(4) 0.0490(7) Uani 1 1 d . . .
H23 H -0.0618 0.4401 0.8093 0.059 Uiso 1 1 calc R . .
C24 C -0.02459(12) 0.5958(2) 0.6834(3) 0.0380(6) Uani 1 1 d . . .

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
Fe 0.0302(2) 0.03014(19) 0.0311(2) 0.00168(15) 0.00204(14) 0.00180(15)
C1 0.070(2) 0.0425(16) 0.0348(16) 0.0090(12) -0.0041(15) -0.0075(14)
C2 0.0445(17) 0.0470(16) 0.063(2) 0.0198(15) 0.0057(15) 0.0109(13)
C3 0.081(2) 0.0270(14) 0.0489(18) -0.0007(12) 0.0150(17) -0.0007(14)
C4 0.0471(18) 0.0491(17) 0.0533(19) 0.0135(14) 0.0001(14) -0.0132(13)
C5 0.059(2) 0.0431(16) 0.0480(18) 0.0130(13) 0.0220(15) 0.0091(13)
C6 0.0409(15) 0.0272(12) 0.0361(14) 0.0014(10) -0.0012(12) 0.0013(10)
C7 0.0397(16) 0.0384(14) 0.0376(15) 0.0071(11) -0.0064(12) -0.0095(11)
C8 0.0276(14) 0.0486(16) 0.0391(15) 0.0069(12) 0.0033(11) 0.0000(11)
C9 0.0317(14) 0.0421(14) 0.0310(14) -0.0005(11) 0.0048(11) -0.0001(10)
C10 0.0329(14) 0.0306(12) 0.0297(13) 0.0035(10) 0.0025(10) 0.0025(10)
C11 0.0301(13) 0.0337(13) 0.0277(13) 0.0035(10) 0.0019(10) 0.0005(10)
C12 0.0346(15) 0.0341(13) 0.0430(16) -0.0003(11) 0.0038(12) -0.0012(11)
C13 0.0332(15) 0.0383(14) 0.0508(17) 0.0053(12) 0.0069(13) 0.0059(11)
C14 0.0302(14) 0.0478(16) 0.0368(15) 0.0091(12) 0.0018(11) -0.0005(11)
C15 0.0387(15) 0.0504(16) 0.0436(16) -0.0095(13) -0.0048(12) -0.0006(12)
C16 0.0356(14) 0.0416(15) 0.0438(15) -0.0050(12) -0.0009(12) 0.0071(11)
C17 0.0343(16) 0.0532(17) 0.0427(17) 0.0064(13) 0.0006(13) 0.0034(12)
C18 0.0369(16) 0.0508(17) 0.0442(17) 0.0019(13) 0.0004(13) 0.0021(12)
C19 0.0393(17) 0.0570(18) 0.0505(18) 0.0131(14) 0.0007(14) -0.0089(13)
C20 0.0403(18) 0.075(2) 0.055(2) 0.0219(16) -0.0078(15) -0.0030(15)
C21 0.0298(15) 0.076(2) 0.0412(17) -0.0031(15) -0.0063(13) -0.0041(14)
C22 0.0357(16) 0.0581(18) 0.0571(19) -0.0012(14) 0.0042(14) -0.0124(13)
C23 0.0428(17) 0.0512(17) 0.0529(18) 0.0094(13) 0.0008(14) -0.0017(13)
C24 0.0320(15) 0.0433(15) 0.0387(15) -0.0061(11) 0.0009(12) 0.0009(11)

_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
Fe C2 2.030(3) . ?
Fe C3 2.030(3) . ?
Fe C9 2.031(2) . ?
Fe C1 2.033(3) . ?
Fe C5 2.038(3) . ?
Fe C8 2.036(2) . ?
Fe C4 2.038(3) . ?
Fe C7 2.044(2) . ?
Fe C6 2.044(2) . ?
Fe C10 2.051(2) . ?
C1 C2 1.404(4) . ?
C1 C5 1.403(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.416(3) . ?
C6 C10 1.428(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.470(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(3) . ?
C14 C17 1.446(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.189(3) . ?
C18 C24 1.442(4) . ?
C19 C20 1.381(4) . ?
C19 C24 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 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
C2 Fe C3 40.12(11) . . ?
C2 Fe C9 126.54(11) . . ?
C3 Fe C9 107.72(11) . . ?
C2 Fe C1 40.43(11) . . ?
C3 Fe C1 67.79(11) . . ?
C9 Fe C1 164.22(11) . . ?
C2 Fe C5 67.74(11) . . ?
C3 Fe C5 67.73(11) . . ?
C9 Fe C5 153.68(12) . . ?
C1 Fe C5 40.33(12) . . ?
C2 Fe C8 108.37(11) . . ?
C3 Fe C8 119.85(11) . . ?
C9 Fe C8 40.87(10) . . ?
C1 Fe C8 126.95(12) . . ?
C5 Fe C8 164.31(12) . . ?
C2 Fe C4 67.94(12) . . ?
C3 Fe C4 40.52(11) . . ?
C9 Fe C4 119.12(11) . . ?
C1 Fe C4 68.06(12) . . ?
C5 Fe C4 40.38(11) . . ?
C8 Fe C4 153.93(11) . . ?
C2 Fe C7 120.27(11) . . ?
C3 Fe C7 154.09(11) . . ?
C9 Fe C7 68.42(10) . . ?
C1 Fe C7 108.57(11) . . ?
C5 Fe C7 127.19(11) . . ?
C8 Fe C7 40.37(10) . . ?
C4 Fe C7 164.19(11) . . ?
C2 Fe C6 154.48(12) . . ?
C3 Fe C6 164.00(12) . . ?
C9 Fe C6 68.42(10) . . ?
C1 Fe C6 120.09(11) . . ?
C5 Fe C6 108.40(10) . . ?
C8 Fe C6 68.12(10) . . ?
C4 Fe C6 126.56(11) . . ?
C7 Fe C6 40.53(9) . . ?
C2 Fe C10 163.71(11) . . ?
C3 Fe C10 126.19(11) . . ?
C9 Fe C10 41.01(9) . . ?
C1 Fe C10 153.84(11) . . ?
C5 Fe C10 119.24(11) . . ?
C8 Fe C10 68.88(10) . . ?
C4 Fe C10 107.06(11) . . ?
C7 Fe C10 68.74(10) . . ?
C6 Fe C10 40.82(9) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 Fe 69.70(16) . . ?
C5 C1 Fe 70.03(16) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Fe C1 H1 125.7 . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe 69.94(16) . . ?
C1 C2 Fe 69.87(15) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Fe 69.95(15) . . ?
C4 C3 Fe 70.03(15) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 125.8 . . ?
C5 C4 C3 107.3(3) . . ?
C5 C4 Fe 69.82(15) . . ?
C3 C4 Fe 69.46(15) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Fe C4 H4 125.9 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe 69.80(15) . . ?
C1 C5 Fe 69.64(16) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.3 . . ?
C7 C6 C10 108.8(2) . . ?
C7 C6 Fe 69.74(13) . . ?
C10 C6 Fe 69.88(13) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 H6 125.6 . . ?
Fe C6 H6 126.3 . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe 69.51(14) . . ?
C6 C7 Fe 69.73(13) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.4 . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 Fe 70.13(14) . . ?
C9 C8 Fe 69.40(14) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.4(2) . . ?
C8 C9 Fe 69.74(14) . . ?
C10 C9 Fe 70.25(13) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 106.5(2) . . ?
C9 C10 C11 127.1(2) . . ?
C6 C10 C11 126.3(2) . . ?
C9 C10 Fe 68.74(13) . . ?
C6 C10 Fe 69.30(13) . . ?
C11 C10 Fe 127.66(16) . . ?
C12 C11 C16 117.3(2) . . ?
C12 C11 C10 120.8(2) . . ?
C16 C11 C10 121.8(2) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 120.3(2) . . ?
C15 C14 C17 121.5(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C14 177.9(3) . . ?
C17 C18 C24 177.5(3) . . ?
C20 C19 C24 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C24 C19 H19 119.8 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 118.9(2) . . ?
C19 C24 C18 120.3(2) . . ?
C23 C24 C18 120.8(2) . . ?

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
C3 Fe C1 C2 37.40(17) . . . . ?
C9 Fe C1 C2 -39.0(5) . . . . ?
C5 Fe C1 C2 118.7(2) . . . . ?
C8 Fe C1 C2 -74.1(2) . . . . ?
C4 Fe C1 C2 81.28(19) . . . . ?
C7 Fe C1 C2 -115.20(18) . . . . ?
C6 Fe C1 C2 -158.14(16) . . . . ?
C10 Fe C1 C2 165.4(2) . . . . ?
C2 Fe C1 C5 -118.7(2) . . . . ?
C3 Fe C1 C5 -81.29(18) . . . . ?
C9 Fe C1 C5 -157.7(3) . . . . ?
C8 Fe C1 C5 167.26(16) . . . . ?
C4 Fe C1 C5 -37.41(16) . . . . ?
C7 Fe C1 C5 126.12(16) . . . . ?
C6 Fe C1 C5 83.17(18) . . . . ?
C10 Fe C1 C5 46.7(3) . . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
Fe C1 C2 C3 -59.65(19) . . . . ?
C5 C1 C2 Fe 59.96(18) . . . . ?
C9 Fe C2 C3 -73.1(2) . . . . ?
C1 Fe C2 C3 119.2(3) . . . . ?
C5 Fe C2 C3 81.39(19) . . . . ?
C8 Fe C2 C3 -114.83(18) . . . . ?
C4 Fe C2 C3 37.63(17) . . . . ?
C7 Fe C2 C3 -157.46(16) . . . . ?
C6 Fe C2 C3 167.6(2) . . . . ?
C10 Fe C2 C3 -37.4(4) . . . . ?
C3 Fe C2 C1 -119.2(3) . . . . ?
C9 Fe C2 C1 167.71(16) . . . . ?
C5 Fe C2 C1 -37.84(17) . . . . ?
C8 Fe C2 C1 125.94(18) . . . . ?
C4 Fe C2 C1 -81.61(19) . . . . ?
C7 Fe C2 C1 83.3(2) . . . . ?
C6 Fe C2 C1 48.4(3) . . . . ?
C10 Fe C2 C1 -156.6(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
Fe C2 C3 C4 -59.65(18) . . . . ?
C1 C2 C3 Fe 59.61(19) . . . . ?
C9 Fe C3 C2 126.21(17) . . . . ?
C1 Fe C3 C2 -37.68(17) . . . . ?
C5 Fe C3 C2 -81.42(19) . . . . ?
C8 Fe C3 C2 83.26(19) . . . . ?
C4 Fe C3 C2 -119.4(2) . . . . ?
C7 Fe C3 C2 49.3(3) . . . . ?
C6 Fe C3 C2 -160.4(3) . . . . ?
C10 Fe C3 C2 167.82(16) . . . . ?
C2 Fe C3 C4 119.4(2) . . . . ?
C9 Fe C3 C4 -114.36(17) . . . . ?
C1 Fe C3 C4 81.75(18) . . . . ?
C5 Fe C3 C4 38.02(17) . . . . ?
C8 Fe C3 C4 -157.30(16) . . . . ?
C7 Fe C3 C4 168.7(2) . . . . ?
C6 Fe C3 C4 -41.0(5) . . . . ?
C10 Fe C3 C4 -72.7(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe C3 C4 C5 -59.84(18) . . . . ?
C2 C3 C4 Fe 59.60(19) . . . . ?
C2 Fe C4 C5 81.13(19) . . . . ?
C3 Fe C4 C5 118.4(2) . . . . ?
C9 Fe C4 C5 -158.24(16) . . . . ?
C1 Fe C4 C5 37.36(17) . . . . ?
C8 Fe C4 C5 168.0(2) . . . . ?
C7 Fe C4 C5 -43.3(5) . . . . ?
C6 Fe C4 C5 -74.6(2) . . . . ?
C10 Fe C4 C5 -115.34(17) . . . . ?
C2 Fe C4 C3 -37.27(17) . . . . ?
C9 Fe C4 C3 83.37(19) . . . . ?
C1 Fe C4 C3 -81.03(18) . . . . ?
C5 Fe C4 C3 -118.4(2) . . . . ?
C8 Fe C4 C3 49.6(3) . . . . ?
C7 Fe C4 C3 -161.7(4) . . . . ?
C6 Fe C4 C3 166.99(16) . . . . ?
C10 Fe C4 C3 126.27(17) . . . . ?
C3 C4 C5 C1 0.4(3) . . . . ?
Fe C4 C5 C1 -59.18(18) . . . . ?
C3 C4 C5 Fe 59.62(18) . . . . ?
C2 C1 C5 C4 -0.5(3) . . . . ?
Fe C1 C5 C4 59.29(18) . . . . ?
C2 C1 C5 Fe -59.75(18) . . . . ?
C2 Fe C5 C4 -81.64(19) . . . . ?
C3 Fe C5 C4 -38.14(17) . . . . ?
C9 Fe C5 C4 46.9(3) . . . . ?
C1 Fe C5 C4 -119.6(2) . . . . ?
C8 Fe C5 C4 -160.2(3) . . . . ?
C7 Fe C5 C4 166.44(16) . . . . ?
C6 Fe C5 C4 125.30(17) . . . . ?
C10 Fe C5 C4 81.99(18) . . . . ?
C2 Fe C5 C1 37.93(16) . . . . ?
C3 Fe C5 C1 81.44(18) . . . . ?
C9 Fe C5 C1 166.5(2) . . . . ?
C8 Fe C5 C1 -40.7(4) . . . . ?
C4 Fe C5 C1 119.6(2) . . . . ?
C7 Fe C5 C1 -73.99(19) . . . . ?
C6 Fe C5 C1 -115.13(16) . . . . ?
C10 Fe C5 C1 -158.43(15) . . . . ?
C2 Fe C6 C7 49.5(3) . . . . ?
C3 Fe C6 C7 -160.5(4) . . . . ?
C9 Fe C6 C7 -81.60(15) . . . . ?
C1 Fe C6 C7 83.60(18) . . . . ?
C5 Fe C6 C7 126.24(16) . . . . ?
C8 Fe C6 C7 -37.45(14) . . . . ?
C4 Fe C6 C7 167.41(16) . . . . ?
C10 Fe C6 C7 -120.0(2) . . . . ?
C2 Fe C6 C10 169.5(2) . . . . ?
C3 Fe C6 C10 -40.5(4) . . . . ?
C9 Fe C6 C10 38.43(14) . . . . ?
C1 Fe C6 C10 -156.36(15) . . . . ?
C5 Fe C6 C10 -113.73(16) . . . . ?
C8 Fe C6 C10 82.58(15) . . . . ?
C4 Fe C6 C10 -72.56(18) . . . . ?
C7 Fe C6 C10 120.0(2) . . . . ?
C10 C6 C7 C8 0.0(3) . . . . ?
Fe C6 C7 C8 59.14(17) . . . . ?
C10 C6 C7 Fe -59.15(16) . . . . ?
C2 Fe C7 C8 82.91(18) . . . . ?
C3 Fe C7 C8 48.5(3) . . . . ?
C9 Fe C7 C8 -37.78(14) . . . . ?
C1 Fe C7 C8 125.72(16) . . . . ?
C5 Fe C7 C8 166.73(16) . . . . ?
C4 Fe C7 C8 -159.4(4) . . . . ?
C6 Fe C7 C8 -119.4(2) . . . . ?
C10 Fe C7 C8 -81.99(15) . . . . ?
C2 Fe C7 C6 -157.70(15) . . . . ?
C3 Fe C7 C6 167.9(2) . . . . ?
C9 Fe C7 C6 81.60(15) . . . . ?
C1 Fe C7 C6 -114.90(16) . . . . ?
C5 Fe C7 C6 -73.88(19) . . . . ?
C8 Fe C7 C6 119.4(2) . . . . ?
C4 Fe C7 C6 -40.0(4) . . . . ?
C10 Fe C7 C6 37.39(14) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
Fe C7 C8 C9 59.12(17) . . . . ?
C6 C7 C8 Fe -59.28(16) . . . . ?
C2 Fe C8 C7 -115.44(17) . . . . ?
C3 Fe C8 C7 -157.84(16) . . . . ?
C9 Fe C8 C7 119.5(2) . . . . ?
C1 Fe C8 C7 -74.37(19) . . . . ?
C5 Fe C8 C7 -42.5(4) . . . . ?
C4 Fe C8 C7 167.4(2) . . . . ?
C6 Fe C8 C7 37.60(14) . . . . ?
C10 Fe C8 C7 81.62(15) . . . . ?
C2 Fe C8 C9 125.11(16) . . . . ?
C3 Fe C8 C9 82.71(18) . . . . ?
C1 Fe C8 C9 166.18(15) . . . . ?
C5 Fe C8 C9 -162.0(3) . . . . ?
C4 Fe C8 C9 47.9(3) . . . . ?
C7 Fe C8 C9 -119.5(2) . . . . ?
C6 Fe C8 C9 -81.85(15) . . . . ?
C10 Fe C8 C9 -37.83(14) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
Fe C8 C9 C10 59.84(16) . . . . ?
C7 C8 C9 Fe -59.58(17) . . . . ?
C2 Fe C9 C8 -75.10(19) . . . . ?
C3 Fe C9 C8 -115.42(16) . . . . ?
C1 Fe C9 C8 -44.6(4) . . . . ?
C5 Fe C9 C8 169.1(2) . . . . ?
C4 Fe C9 C8 -158.07(16) . . . . ?
C7 Fe C9 C8 37.34(14) . . . . ?
C6 Fe C9 C8 81.07(16) . . . . ?
C10 Fe C9 C8 119.3(2) . . . . ?
C2 Fe C9 C10 165.57(15) . . . . ?
C3 Fe C9 C10 125.25(15) . . . . ?
C1 Fe C9 C10 -163.9(3) . . . . ?
C5 Fe C9 C10 49.8(3) . . . . ?
C8 Fe C9 C10 -119.3(2) . . . . ?
C4 Fe C9 C10 82.60(17) . . . . ?
C7 Fe C9 C10 -81.99(15) . . . . ?
C6 Fe C9 C10 -38.26(14) . . . . ?
C8 C9 C10 C6 -0.3(3) . . . . ?
Fe C9 C10 C6 59.26(16) . . . . ?
C8 C9 C10 C11 178.6(2) . . . . ?
Fe C9 C10 C11 -121.8(2) . . . . ?
C8 C9 C10 Fe -59.53(17) . . . . ?
C7 C6 C10 C9 0.2(3) . . . . ?
Fe C6 C10 C9 -58.90(16) . . . . ?
C7 C6 C10 C11 -178.7(2) . . . . ?
Fe C6 C10 C11 122.2(2) . . . . ?
C7 C6 C10 Fe 59.07(16) . . . . ?
C2 Fe C10 C9 -45.5(4) . . . . ?
C3 Fe C10 C9 -74.55(18) . . . . ?
C1 Fe C10 C9 170.2(2) . . . . ?
C5 Fe C10 C9 -157.17(15) . . . . ?
C8 Fe C10 C9 37.70(14) . . . . ?
C4 Fe C10 C9 -115.01(16) . . . . ?
C7 Fe C10 C9 81.13(15) . . . . ?
C6 Fe C10 C9 118.3(2) . . . . ?
C2 Fe C10 C6 -163.8(3) . . . . ?
C3 Fe C10 C6 167.19(15) . . . . ?
C9 Fe C10 C6 -118.3(2) . . . . ?
C1 Fe C10 C6 51.9(3) . . . . ?
C5 Fe C10 C6 84.56(17) . . . . ?
C8 Fe C10 C6 -80.57(15) . . . . ?
C4 Fe C10 C6 126.72(15) . . . . ?
C7 Fe C10 C6 -37.14(14) . . . . ?
C2 Fe C10 C11 75.6(4) . . . . ?
C3 Fe C10 C11 46.6(3) . . . . ?
C9 Fe C10 C11 121.2(3) . . . . ?
C1 Fe C10 C11 -68.7(3) . . . . ?
C5 Fe C10 C11 -36.0(2) . . . . ?
C8 Fe C10 C11 158.8(2) . . . . ?
C4 Fe C10 C11 6.1(2) . . . . ?
C7 Fe C10 C11 -157.7(2) . . . . ?
C6 Fe C10 C11 -120.6(3) . . . . ?
C9 C10 C11 C12 -164.7(2) . . . . ?
C6 C10 C11 C12 14.0(4) . . . . ?
Fe C10 C11 C12 104.8(2) . . . . ?
C9 C10 C11 C16 12.4(4) . . . . ?
C6 C10 C11 C16 -168.9(2) . . . . ?
Fe C10 C11 C16 -78.2(3) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C12 C13 176.2(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C17 -178.2(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C17 C14 C15 C16 177.7(2) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C10 C11 C16 C15 -176.6(2) . . . . ?
C13 C14 C17 C18 30(8) . . . . ?
C15 C14 C17 C18 -149(8) . . . . ?
C14 C17 C18 C24 -16(13) . . . . ?
C24 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C19 C24 C18 -176.8(3) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C22 C23 C24 C18 176.1(3) . . . . ?
C17 C18 C24 C19 55(7) . . . . ?
C17 C18 C24 C23 -123(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.060