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# 
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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,
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#  as required by the journal to which it was submitted.
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data_D499

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe I2'
_chemical_formula_weight         437.81

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.0018(8)
_cell_length_b                   17.2407(10)
_cell_length_c                   14.6467(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.8941(15)
_cell_angle_gamma                90
_cell_volume                     3303.2(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    6.928
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.380
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Microfusing Source'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29444
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3803
_reflns_number_gt                3730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
_computing.data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing.molecular_graphics    'Bruker SHELXTL'
_computing.publication_material  'Bruker SHELXTL'
_computing.structure_refinement  'SHELXL--2013 (Sheldrick 2013)'
_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+11.6243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0543
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.47941(3) 0.2500 0.01121(11) Uani 1 2 d S T P . .
Fe2 Fe 0.2500 0.2500 0.5000 0.01226(12) Uani 1 2 d S . P . .
Fe3 Fe 0.0000 0.51849(3) 0.2500 0.00955(11) Uani 1 2 d S T P . .
I1 I 0.27784(2) 0.40092(2) 0.05096(2) 0.02119(6) Uani 1 1 d . . . . .
I2 I -0.01848(2) 0.23439(2) 0.47955(2) 0.02214(6) Uani 1 1 d . . . . .
I3 I 0.17796(2) 0.68136(2) 0.29542(2) 0.01995(6) Uani 1 1 d . . . . .
C1 C 0.3504(2) 0.45066(18) 0.1886(2) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.3594(2) 0.53101(18) 0.2099(2) 0.0194(6) Uani 1 1 d . . . . .
H2 H 0.3338 0.5742 0.1618 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4115(2) 0.53901(19) 0.3122(2) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.4301 0.5891 0.3487 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4346(2) 0.46375(19) 0.3534(2) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.4720 0.4518 0.4240 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3970(2) 0.40821(18) 0.2769(2) 0.0188(6) Uani 1 1 d . . . . .
H5 H 0.4016 0.3505 0.2840 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1019(2) 0.28526(17) 0.4492(2) 0.0147(5) Uani 1 1 d . . . . .
C7 C 0.1661(2) 0.34602(16) 0.5039(2) 0.0150(5) Uani 1 1 d . . . . .
H7 H 0.1620 0.3716 0.5637 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2369(2) 0.36383(17) 0.4568(2) 0.0192(6) Uani 1 1 d . . . . .
H8 H 0.2923 0.4037 0.4787 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2163(3) 0.31413(18) 0.3745(2) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.2550 0.3131 0.3288 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1328(2) 0.26541(18) 0.3690(2) 0.0196(6) Uani 1 1 d . . . . .
H10 H 0.1015 0.2246 0.3187 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1124(2) 0.57776(16) 0.2268(2) 0.0137(5) Uani 1 1 d . . . . .
C12 C 0.0265(2) 0.57232(17) 0.1382(2) 0.0155(5) Uani 1 1 d . . . . .
H12 H -0.0133 0.6165 0.0982 0.019 Uiso 1 1 calc R U . . .
C13 C 0.0089(2) 0.49216(18) 0.1172(2) 0.0177(6) Uani 1 1 d . . . . .
H13 H -0.0475 0.4698 0.0602 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0829(2) 0.44878(18) 0.1918(2) 0.0185(6) Uani 1 1 d . . . . .
H14 H 0.0873 0.3909 0.1963 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1480(2) 0.50191(17) 0.2606(2) 0.0159(5) Uani 1 1 d . . . . .
H15 H 0.2071 0.4885 0.3211 0.019 Uiso 1 1 calc R U . . .


_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 2.024(3) . ?
Fe1 C1 2.024(3) 2_655 ?
Fe1 C5 2.037(3) . ?
Fe1 C5 2.037(3) 2_655 ?
Fe1 C2 2.046(3) 2_655 ?
Fe1 C2 2.046(3) . ?
Fe1 C4 2.048(3) . ?
Fe1 C4 2.048(3) 2_655 ?
Fe1 C3 2.056(3) . ?
Fe1 C3 2.056(3) 2_655 ?
Fe2 C6 2.031(3) . ?
Fe2 C6 2.031(3) 7_556 ?
Fe2 C7 2.043(3) . ?
Fe2 C7 2.043(3) 7_556 ?
Fe2 C10 2.049(3) . ?
Fe2 C10 2.049(3) 7_556 ?
Fe2 C8 2.050(3) 7_556 ?
Fe2 C8 2.050(3) . ?
Fe2 C9 2.051(3) 7_556 ?
Fe2 C9 2.051(3) . ?
Fe3 C11 2.005(3) . ?
Fe3 C11 2.005(3) 2 ?
Fe3 C12 2.028(3) 2 ?
Fe3 C12 2.028(3) . ?
Fe3 C15 2.043(3) . ?
Fe3 C15 2.043(3) 2 ?
Fe3 C13 2.044(3) 2 ?
Fe3 C13 2.044(3) . ?
Fe3 C14 2.055(3) . ?
Fe3 C14 2.055(3) 2 ?
I1 C1 2.091(3) . ?
I2 C6 2.084(3) . ?
I3 C11 2.094(3) . ?
C1 C2 1.416(4) . ?
C1 C5 1.426(4) . ?
C2 C3 1.420(4) . ?
C3 C4 1.419(5) . ?
C4 C5 1.424(4) . ?
C6 C7 1.426(4) . ?
C6 C10 1.429(4) . ?
C7 C8 1.429(4) . ?
C8 C9 1.422(5) . ?
C9 C10 1.419(5) . ?
C11 C12 1.424(4) . ?
C11 C15 1.424(4) . ?
C12 C13 1.418(4) . ?
C13 C14 1.422(5) . ?
C14 C15 1.425(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 151.65(18) . 2_655 ?
C1 Fe1 C5 41.11(12) . . ?
C1 Fe1 C5 117.27(12) 2_655 . ?
C1 Fe1 C5 117.28(12) . 2_655 ?
C1 Fe1 C5 41.10(12) 2_655 2_655 ?
C5 Fe1 C5 105.86(18) . 2_655 ?
C1 Fe1 C2 166.18(13) . 2_655 ?
C1 Fe1 C2 40.70(12) 2_655 2_655 ?
C5 Fe1 C2 151.85(13) . 2_655 ?
C5 Fe1 C2 69.05(13) 2_655 2_655 ?
C1 Fe1 C2 40.70(12) . . ?
C1 Fe1 C2 166.18(13) 2_655 . ?
C5 Fe1 C2 69.05(13) . . ?
C5 Fe1 C2 151.84(13) 2_655 . ?
C2 Fe1 C2 128.46(18) 2_655 . ?
C1 Fe1 C4 68.38(12) . . ?
C1 Fe1 C4 107.69(12) 2_655 . ?
C5 Fe1 C4 40.81(12) . . ?
C5 Fe1 C4 126.72(13) 2_655 . ?
C2 Fe1 C4 118.89(13) 2_655 . ?
C2 Fe1 C4 68.37(13) . . ?
C1 Fe1 C4 107.69(12) . 2_655 ?
C1 Fe1 C4 68.38(12) 2_655 2_655 ?
C5 Fe1 C4 126.72(13) . 2_655 ?
C5 Fe1 C4 40.81(12) 2_655 2_655 ?
C2 Fe1 C4 68.37(13) 2_655 2_655 ?
C2 Fe1 C4 118.89(13) . 2_655 ?
C4 Fe1 C4 164.85(19) . 2_655 ?
C1 Fe1 C3 68.14(12) . . ?
C1 Fe1 C3 128.11(12) 2_655 . ?
C5 Fe1 C3 68.60(13) . . ?
C5 Fe1 C3 165.32(13) 2_655 . ?
C2 Fe1 C3 109.01(13) 2_655 . ?
C2 Fe1 C3 40.51(13) . . ?
C4 Fe1 C3 40.45(13) . . ?
C4 Fe1 C3 153.22(14) 2_655 . ?
C1 Fe1 C3 128.11(12) . 2_655 ?
C1 Fe1 C3 68.14(12) 2_655 2_655 ?
C5 Fe1 C3 165.32(13) . 2_655 ?
C5 Fe1 C3 68.60(13) 2_655 2_655 ?
C2 Fe1 C3 40.51(13) 2_655 2_655 ?
C2 Fe1 C3 109.01(13) . 2_655 ?
C4 Fe1 C3 153.22(14) . 2_655 ?
C4 Fe1 C3 40.45(13) 2_655 2_655 ?
C3 Fe1 C3 120.02(19) . 2_655 ?
C6 Fe2 C6 180.0 . 7_556 ?
C6 Fe2 C7 40.99(11) . . ?
C6 Fe2 C7 139.01(11) 7_556 . ?
C6 Fe2 C7 139.01(11) . 7_556 ?
C6 Fe2 C7 40.99(11) 7_556 7_556 ?
C7 Fe2 C7 180.0 . 7_556 ?
C6 Fe2 C10 41.02(12) . . ?
C6 Fe2 C10 138.98(12) 7_556 . ?
C7 Fe2 C10 69.17(12) . . ?
C7 Fe2 C10 110.83(12) 7_556 . ?
C6 Fe2 C10 138.98(12) . 7_556 ?
C6 Fe2 C10 41.02(12) 7_556 7_556 ?
C7 Fe2 C10 110.83(12) . 7_556 ?
C7 Fe2 C10 69.17(12) 7_556 7_556 ?
C10 Fe2 C10 180.0 . 7_556 ?
C6 Fe2 C8 111.54(12) . 7_556 ?
C6 Fe2 C8 68.46(12) 7_556 7_556 ?
C7 Fe2 C8 139.13(12) . 7_556 ?
C7 Fe2 C8 40.87(12) 7_556 7_556 ?
C10 Fe2 C8 111.52(13) . 7_556 ?
C10 Fe2 C8 68.48(13) 7_556 7_556 ?
C6 Fe2 C8 68.46(12) . . ?
C6 Fe2 C8 111.54(12) 7_556 . ?
C7 Fe2 C8 40.87(12) . . ?
C7 Fe2 C8 139.13(12) 7_556 . ?
C10 Fe2 C8 68.48(13) . . ?
C10 Fe2 C8 111.52(13) 7_556 . ?
C8 Fe2 C8 180.00(18) 7_556 . ?
C6 Fe2 C9 111.61(12) . 7_556 ?
C6 Fe2 C9 68.39(12) 7_556 7_556 ?
C7 Fe2 C9 111.24(12) . 7_556 ?
C7 Fe2 C9 68.76(12) 7_556 7_556 ?
C10 Fe2 C9 139.49(14) . 7_556 ?
C10 Fe2 C9 40.51(14) 7_556 7_556 ?
C8 Fe2 C9 40.58(13) 7_556 7_556 ?
C8 Fe2 C9 139.42(13) . 7_556 ?
C6 Fe2 C9 68.40(12) . . ?
C6 Fe2 C9 111.60(12) 7_556 . ?
C7 Fe2 C9 68.76(12) . . ?
C7 Fe2 C9 111.24(12) 7_556 . ?
C10 Fe2 C9 40.51(14) . . ?
C10 Fe2 C9 139.49(14) 7_556 . ?
C8 Fe2 C9 139.42(13) 7_556 . ?
C8 Fe2 C9 40.58(13) . . ?
C9 Fe2 C9 180.0 7_556 . ?
C11 Fe3 C11 118.72(17) . 2 ?
C11 Fe3 C12 106.52(12) . 2 ?
C11 Fe3 C12 41.34(11) 2 2 ?
C11 Fe3 C12 41.34(11) . . ?
C11 Fe3 C12 106.52(12) 2 . ?
C12 Fe3 C12 125.54(17) 2 . ?
C11 Fe3 C15 41.18(11) . . ?
C11 Fe3 C15 153.55(12) 2 . ?
C12 Fe3 C15 118.38(12) 2 . ?
C12 Fe3 C15 69.68(12) . . ?
C11 Fe3 C15 153.55(12) . 2 ?
C11 Fe3 C15 41.19(11) 2 2 ?
C12 Fe3 C15 69.68(12) 2 2 ?
C12 Fe3 C15 118.38(12) . 2 ?
C15 Fe3 C15 163.90(17) . 2 ?
C11 Fe3 C13 126.34(12) . 2 ?
C11 Fe3 C13 68.52(11) 2 2 ?
C12 Fe3 C13 40.76(12) 2 2 ?
C12 Fe3 C13 163.89(13) . 2 ?
C15 Fe3 C13 107.53(12) . 2 ?
C15 Fe3 C13 68.69(12) 2 2 ?
C11 Fe3 C13 68.52(11) . . ?
C11 Fe3 C13 126.34(12) 2 . ?
C12 Fe3 C13 163.89(13) 2 . ?
C12 Fe3 C13 40.76(12) . . ?
C15 Fe3 C13 68.69(12) . . ?
C15 Fe3 C13 107.53(12) 2 . ?
C13 Fe3 C13 154.33(18) 2 . ?
C11 Fe3 C14 68.52(12) . . ?
C11 Fe3 C14 164.19(12) 2 . ?
C12 Fe3 C14 153.54(12) 2 . ?
C12 Fe3 C14 68.90(12) . . ?
C15 Fe3 C14 40.69(12) . . ?
C15 Fe3 C14 126.48(12) 2 . ?
C13 Fe3 C14 119.99(12) 2 . ?
C13 Fe3 C14 40.57(13) . . ?
C11 Fe3 C14 164.19(12) . 2 ?
C11 Fe3 C14 68.53(12) 2 2 ?
C12 Fe3 C14 68.89(12) 2 2 ?
C12 Fe3 C14 153.54(12) . 2 ?
C15 Fe3 C14 126.48(12) . 2 ?
C15 Fe3 C14 40.69(12) 2 2 ?
C13 Fe3 C14 40.57(13) 2 2 ?
C13 Fe3 C14 119.99(12) . 2 ?
C14 Fe3 C14 108.43(17) . 2 ?
C2 C1 C5 109.1(3) . . ?
C2 C1 Fe1 70.50(17) . . ?
C5 C1 Fe1 69.92(16) . . ?
C2 C1 I1 126.0(2) . . ?
C5 C1 I1 124.9(2) . . ?
Fe1 C1 I1 126.79(14) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 Fe1 68.80(16) . . ?
C3 C2 Fe1 70.10(17) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 Fe1 69.50(17) . . ?
C2 C3 Fe1 69.39(17) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe1 70.05(17) . . ?
C5 C4 Fe1 69.15(17) . . ?
C4 C5 C1 106.8(3) . . ?
C4 C5 Fe1 70.04(17) . . ?
C1 C5 Fe1 68.98(17) . . ?
C7 C6 C10 108.8(3) . . ?
C7 C6 Fe2 69.95(16) . . ?
C10 C6 Fe2 70.18(17) . . ?
C7 C6 I2 125.8(2) . . ?
C10 C6 I2 125.4(2) . . ?
Fe2 C6 I2 126.42(14) . . ?
C6 C7 C8 107.0(3) . . ?
C6 C7 Fe2 69.05(16) . . ?
C8 C7 Fe2 69.85(16) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe2 69.74(17) . . ?
C7 C8 Fe2 69.28(16) . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Fe2 69.67(17) . . ?
C8 C9 Fe2 69.68(17) . . ?
C9 C10 C6 107.3(3) . . ?
C9 C10 Fe2 69.83(18) . . ?
C6 C10 Fe2 68.81(16) . . ?
C12 C11 C15 109.5(3) . . ?
C12 C11 Fe3 70.20(16) . . ?
C15 C11 Fe3 70.83(16) . . ?
C12 C11 I3 125.2(2) . . ?
C15 C11 I3 125.3(2) . . ?
Fe3 C11 I3 126.13(14) . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 Fe3 70.24(16) . . ?
C11 C12 Fe3 68.46(15) . . ?
C12 C13 C14 108.9(3) . . ?
C12 C13 Fe3 69.00(16) . . ?
C14 C13 Fe3 70.13(16) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 Fe3 69.30(16) . . ?
C15 C14 Fe3 69.17(16) . . ?
C11 C15 C14 106.8(3) . . ?
C11 C15 Fe3 67.99(16) . . ?
C14 C15 Fe3 70.14(17) . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.168

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 1002365'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_D500

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H9 Fe I'
_chemical_formula_weight         311.92

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   6.2969(3)
_cell_length_b                   9.7179(4)
_cell_length_c                   15.1617(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.496(2)
_cell_angle_gamma                90
_cell_volume                     926.06(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.898
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.568
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Mircrofocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19587
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4224
_reflns_number_gt                4166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+0.0815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2032 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.009(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4224
_refine_ls_number_parameters     217
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0287
_refine_ls_wR_factor_gt          0.0285
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41402(7) 0.03921(4) 0.16459(3) 0.01173(10) Uani 1 1 d . . . . .
Fe2 Fe -0.05185(7) 0.45822(4) 0.48639(3) 0.01112(10) Uani 1 1 d . . . . .
I1 I 0.80055(3) -0.10866(2) 0.33187(2) 0.01831(6) Uani 1 1 d . . . . .
I2 I 0.33047(2) 0.63089(2) 0.34831(2) 0.01644(6) Uani 1 1 d . . . . .
C1 C 0.2046(7) -0.1158(3) 0.1305(3) 0.0196(8) Uani 1 1 d . . . . .
H1 H 0.1043 -0.1609 0.1702 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1608(6) 0.0024(4) 0.0765(3) 0.0217(8) Uani 1 1 d . . . . .
H2 H 0.0243 0.0552 0.0720 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3449(6) 0.0325(4) 0.0310(2) 0.0228(8) Uani 1 1 d . . . . .
H3 H 0.3610 0.1102 -0.0114 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5033(6) -0.0677(4) 0.0558(2) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.6500 -0.0723 0.0342 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4169(6) -0.1579(3) 0.1174(2) 0.0202(8) Uani 1 1 d . . . . .
H5 H 0.4921 -0.2378 0.1468 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3925(5) 0.0728(3) 0.2968(2) 0.0141(7) Uani 1 1 d . . . . .
H6 H 0.3067 0.0181 0.3378 0.017 Uiso 1 1 calc R U . . .
C7 C 0.3236(5) 0.1929(3) 0.2479(2) 0.0166(7) Uani 1 1 d . . . . .
H7 H 0.1794 0.2360 0.2477 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4949(5) 0.2383(3) 0.1985(2) 0.0174(7) Uani 1 1 d . . . . .
H8 H 0.4915 0.3188 0.1573 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6704(5) 0.1476(3) 0.2156(2) 0.0154(7) Uani 1 1 d . . . . .
H9 H 0.8130 0.1542 0.1902 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6052(5) 0.0470(3) 0.2767(2) 0.0138(6) Uani 1 1 d . . . . .
C11 C 0.0559(6) 0.4971(4) 0.6144(2) 0.0185(7) Uani 1 1 d . . . . .
H11 H 0.1945 0.4655 0.6432 0.022 Uiso 1 1 calc R U . . .
C12 C -0.1378(6) 0.4246(4) 0.6127(2) 0.0179(7) Uani 1 1 d . . . . .
H12 H -0.1604 0.3326 0.6401 0.022 Uiso 1 1 calc R U . . .
C13 C -0.2951(5) 0.5036(3) 0.5645(2) 0.0173(7) Uani 1 1 d . . . . .
H13 H -0.4478 0.4776 0.5527 0.021 Uiso 1 1 calc R U . . .
C14 C -0.1974(6) 0.6261(3) 0.5365(2) 0.0165(7) Uani 1 1 d . . . . .
H14 H -0.2692 0.7017 0.5013 0.020 Uiso 1 1 calc R U . . .
C15 C 0.0207(6) 0.6228(3) 0.5673(2) 0.0183(8) Uani 1 1 d . . . . .
H15 H 0.1294 0.6954 0.5575 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1791(5) 0.3510(3) 0.4279(2) 0.0161(7) Uani 1 1 d . . . . .
H16 H 0.3232 0.3269 0.4548 0.019 Uiso 1 1 calc R U . . .
C17 C -0.0087(5) 0.2699(3) 0.4298(2) 0.0176(7) Uani 1 1 d . . . . .
H17 H -0.0202 0.1790 0.4600 0.021 Uiso 1 1 calc R U . . .
C18 C -0.1788(6) 0.3413(4) 0.3834(2) 0.0172(7) Uani 1 1 d . . . . .
H18 H -0.3296 0.3091 0.3754 0.021 Uiso 1 1 calc R U . . .
C19 C -0.0971(5) 0.4672(3) 0.3516(2) 0.0138(7) Uani 1 1 d . . . . .
H19 H -0.1795 0.5390 0.3168 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1229(5) 0.4729(3) 0.3791(2) 0.0134(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.023(3) . ?
Fe1 C9 2.040(3) . ?
Fe1 C6 2.044(3) . ?
Fe1 C5 2.045(3) . ?
Fe1 C3 2.047(3) . ?
Fe1 C1 2.048(4) . ?
Fe1 C2 2.048(4) . ?
Fe1 C4 2.056(4) . ?
Fe1 C8 2.058(3) . ?
Fe1 C7 2.059(3) . ?
Fe2 C20 2.023(3) . ?
Fe2 C16 2.036(3) . ?
Fe2 C14 2.041(3) . ?
Fe2 C13 2.041(3) . ?
Fe2 C17 2.046(3) . ?
Fe2 C12 2.047(4) . ?
Fe2 C19 2.048(3) . ?
Fe2 C15 2.050(3) . ?
Fe2 C11 2.051(4) . ?
Fe2 C18 2.054(3) . ?
I1 C10 2.092(3) . ?
I2 C20 2.088(3) . ?
C1 C5 1.423(6) . ?
C1 C2 1.428(5) . ?
C2 C3 1.415(6) . ?
C3 C4 1.428(5) . ?
C4 C5 1.414(5) . ?
C6 C10 1.414(5) . ?
C6 C7 1.436(5) . ?
C7 C8 1.420(5) . ?
C8 C9 1.425(5) . ?
C9 C10 1.424(4) . ?
C11 C12 1.408(5) . ?
C11 C15 1.426(5) . ?
C12 C13 1.420(5) . ?
C13 C14 1.417(5) . ?
C14 C15 1.424(5) . ?
C16 C17 1.423(5) . ?
C16 C20 1.429(4) . ?
C17 C18 1.425(5) . ?
C18 C19 1.423(5) . ?
C19 C20 1.423(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C9 41.03(13) . . ?
C10 Fe1 C6 40.69(13) . . ?
C9 Fe1 C6 69.14(13) . . ?
C10 Fe1 C5 108.14(13) . . ?
C9 Fe1 C5 126.34(15) . . ?
C6 Fe1 C5 119.68(14) . . ?
C10 Fe1 C3 155.82(15) . . ?
C9 Fe1 C3 120.49(14) . . ?
C6 Fe1 C3 162.37(14) . . ?
C5 Fe1 C3 68.28(14) . . ?
C10 Fe1 C1 125.50(14) . . ?
C9 Fe1 C1 163.37(15) . . ?
C6 Fe1 C1 106.57(14) . . ?
C5 Fe1 C1 40.69(16) . . ?
C3 Fe1 C1 68.39(15) . . ?
C10 Fe1 C2 162.56(15) . . ?
C9 Fe1 C2 154.70(14) . . ?
C6 Fe1 C2 124.89(15) . . ?
C5 Fe1 C2 68.38(14) . . ?
C3 Fe1 C2 40.43(15) . . ?
C1 Fe1 C2 40.81(15) . . ?
C10 Fe1 C4 120.98(14) . . ?
C9 Fe1 C4 108.43(15) . . ?
C6 Fe1 C4 154.83(15) . . ?
C5 Fe1 C4 40.33(15) . . ?
C3 Fe1 C4 40.74(15) . . ?
C1 Fe1 C4 68.22(15) . . ?
C2 Fe1 C4 68.22(15) . . ?
C10 Fe1 C8 68.26(12) . . ?
C9 Fe1 C8 40.70(13) . . ?
C6 Fe1 C8 68.60(13) . . ?
C5 Fe1 C8 163.87(15) . . ?
C3 Fe1 C8 108.16(14) . . ?
C1 Fe1 C8 154.23(15) . . ?
C2 Fe1 C8 119.86(13) . . ?
C4 Fe1 C8 126.85(15) . . ?
C10 Fe1 C7 68.30(13) . . ?
C9 Fe1 C7 68.58(13) . . ?
C6 Fe1 C7 40.98(13) . . ?
C5 Fe1 C7 154.53(15) . . ?
C3 Fe1 C7 125.47(14) . . ?
C1 Fe1 C7 119.41(15) . . ?
C2 Fe1 C7 107.06(14) . . ?
C4 Fe1 C7 163.34(14) . . ?
C8 Fe1 C7 40.36(13) . . ?
C20 Fe2 C16 41.22(12) . . ?
C20 Fe2 C14 121.46(14) . . ?
C16 Fe2 C14 156.99(15) . . ?
C20 Fe2 C13 156.27(13) . . ?
C16 Fe2 C13 160.89(14) . . ?
C14 Fe2 C13 40.63(14) . . ?
C20 Fe2 C17 68.47(13) . . ?
C16 Fe2 C17 40.79(13) . . ?
C14 Fe2 C17 160.96(15) . . ?
C13 Fe2 C17 124.07(14) . . ?
C20 Fe2 C12 161.91(13) . . ?
C16 Fe2 C12 124.22(14) . . ?
C14 Fe2 C12 68.22(15) . . ?
C13 Fe2 C12 40.64(14) . . ?
C17 Fe2 C12 107.40(14) . . ?
C20 Fe2 C19 40.91(12) . . ?
C16 Fe2 C19 69.30(13) . . ?
C14 Fe2 C19 107.42(13) . . ?
C13 Fe2 C19 120.41(14) . . ?
C17 Fe2 C19 68.50(13) . . ?
C12 Fe2 C19 155.69(14) . . ?
C20 Fe2 C15 108.28(14) . . ?
C16 Fe2 C15 121.39(15) . . ?
C14 Fe2 C15 40.73(14) . . ?
C13 Fe2 C15 68.41(15) . . ?
C17 Fe2 C15 156.66(14) . . ?
C12 Fe2 C15 68.12(15) . . ?
C19 Fe2 C15 125.17(13) . . ?
C20 Fe2 C11 125.64(14) . . ?
C16 Fe2 C11 107.61(14) . . ?
C14 Fe2 C11 68.32(14) . . ?
C13 Fe2 C11 68.16(15) . . ?
C17 Fe2 C11 121.12(14) . . ?
C12 Fe2 C11 40.17(14) . . ?
C19 Fe2 C11 162.55(14) . . ?
C15 Fe2 C11 40.69(14) . . ?
C20 Fe2 C18 68.48(13) . . ?
C16 Fe2 C18 68.94(14) . . ?
C14 Fe2 C18 124.26(15) . . ?
C13 Fe2 C18 106.85(14) . . ?
C17 Fe2 C18 40.67(13) . . ?
C12 Fe2 C18 120.65(14) . . ?
C19 Fe2 C18 40.60(13) . . ?
C15 Fe2 C18 161.61(14) . . ?
C11 Fe2 C18 155.81(15) . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 Fe1 69.6(2) . . ?
C2 C1 Fe1 69.60(19) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 Fe1 69.6(2) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 Fe1 70.0(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 Fe1 69.3(2) . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe1 70.24(19) . . ?
C1 C5 Fe1 69.7(2) . . ?
C10 C6 C7 107.0(3) . . ?
C10 C6 Fe1 68.87(18) . . ?
C7 C6 Fe1 70.07(19) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 69.77(19) . . ?
C6 C7 Fe1 68.95(18) . . ?
C7 C8 C9 108.5(3) . . ?
C7 C8 Fe1 69.87(18) . . ?
C9 C8 Fe1 69.00(18) . . ?
C10 C9 C8 107.0(3) . . ?
C10 C9 Fe1 68.84(17) . . ?
C8 C9 Fe1 70.30(18) . . ?
C6 C10 C9 109.5(3) . . ?
C6 C10 Fe1 70.44(18) . . ?
C9 C10 Fe1 70.13(18) . . ?
C6 C10 I1 125.7(2) . . ?
C9 C10 I1 124.8(3) . . ?
Fe1 C10 I1 127.90(15) . . ?
C12 C11 C15 108.2(3) . . ?
C12 C11 Fe2 69.8(2) . . ?
C15 C11 Fe2 69.6(2) . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 Fe2 70.1(2) . . ?
C13 C12 Fe2 69.4(2) . . ?
C14 C13 C12 107.8(3) . . ?
C14 C13 Fe2 69.7(2) . . ?
C12 C13 Fe2 69.9(2) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 Fe2 69.69(19) . . ?
C15 C14 Fe2 69.99(19) . . ?
C14 C15 C11 107.5(3) . . ?
C14 C15 Fe2 69.28(19) . . ?
C11 C15 Fe2 69.70(18) . . ?
C17 C16 C20 106.8(3) . . ?
C17 C16 Fe2 70.00(19) . . ?
C20 C16 Fe2 68.92(19) . . ?
C16 C17 C18 108.7(3) . . ?
C16 C17 Fe2 69.21(18) . . ?
C18 C17 Fe2 69.93(18) . . ?
C19 C18 C17 108.0(3) . . ?
C19 C18 Fe2 69.49(18) . . ?
C17 C18 Fe2 69.40(18) . . ?
C18 C19 C20 107.4(3) . . ?
C18 C19 Fe2 69.91(19) . . ?
C20 C19 Fe2 68.62(18) . . ?
C19 C20 C16 109.0(3) . . ?
C19 C20 Fe2 70.47(19) . . ?
C16 C20 Fe2 69.86(19) . . ?
C19 C20 I2 125.1(2) . . ?
C16 C20 I2 125.9(2) . . ?
Fe2 C20 I2 127.59(15) . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 1002366'
