# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_UPI2Cl3Fc

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H9 Cl3 Fe I2'
_chemical_formula_sum            'C18 H9 Cl3 Fe I2'
_chemical_formula_weight         641.25

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   7.4387(5)
_cell_length_b                   10.1811(8)
_cell_length_c                   13.7230(8)
_cell_angle_alpha                69.747(6)
_cell_angle_beta                 74.437(6)
_cell_angle_gamma                72.227(7)
_cell_volume                     912.99(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110.00(10)
_cell_measurement_reflns_used    3499
_cell_measurement_theta_min      3.3300
_cell_measurement_theta_max      28.6230

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_min  0.65170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110.00(10)
_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  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6949
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3562
_reflns_number_gt                3215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012), CIFTAB (Sheldrick, 1997)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C1 C 0.6108(4) 0.3523(3) 0.1813(2) 0.0139(7) Uani 1 1 d . . .
C2 C 0.5325(4) 0.3317(3) 0.2883(2) 0.0138(7) Uani 1 1 d . . .
C3 C 0.3915(4) 0.2536(3) 0.3335(2) 0.0146(7) Uani 1 1 d . . .
C4 C 0.3242(4) 0.1997(3) 0.2732(2) 0.0132(7) Uani 1 1 d . . .
C5 C 0.4028(4) 0.2238(3) 0.1662(2) 0.0138(7) Uani 1 1 d . . .
C6 C 0.5472(4) 0.2993(3) 0.1184(2) 0.0133(7) Uani 1 1 d . . .
C7 C 0.6326(4) 0.3180(3) 0.0095(2) 0.0152(7) Uani 1 1 d . . .
C8 C 0.7075(4) 0.3282(4) -0.0808(2) 0.0160(7) Uani 1 1 d . . .
C9 C 0.7911(4) 0.3423(3) -0.1890(2) 0.0131(7) Uani 1 1 d . . .
C10 C 0.7719(4) 0.2608(4) -0.2512(2) 0.0145(7) Uani 1 1 d . . .
H10 H 0.7016 0.1908 -0.2281 0.017 Uiso 1 1 calc R . .
C11 C 0.8788(4) 0.3063(4) -0.3537(2) 0.0148(7) Uani 1 1 d . . .
H11 H 0.8895 0.2721 -0.4102 0.018 Uiso 1 1 calc R . .
C12 C 0.9672(5) 0.4127(4) -0.3558(2) 0.0157(7) Uani 1 1 d . . .
H12 H 1.0463 0.4597 -0.4138 0.019 Uiso 1 1 calc R . .
C13 C 0.9148(4) 0.4354(3) -0.2548(2) 0.0154(7) Uani 1 1 d . . .
H13 H 0.9537 0.4993 -0.2346 0.018 Uiso 1 1 calc R . .
C14 C 1.1667(5) 0.0934(4) -0.1123(2) 0.0172(7) Uani 1 1 d . . .
H14 H 1.1088 0.0887 -0.0425 0.021 Uiso 1 1 calc R . .
C15 C 1.1466(4) 0.0100(3) -0.1714(2) 0.0160(7) Uani 1 1 d . . .
H15 H 1.0737 -0.0585 -0.1473 0.019 Uiso 1 1 calc R . .
C16 C 1.2578(5) 0.0502(4) -0.2737(2) 0.0166(7) Uani 1 1 d . . .
H16 H 1.2710 0.0122 -0.3285 0.020 Uiso 1 1 calc R . .
C17 C 1.3453(4) 0.1582(4) -0.2781(2) 0.0153(7) Uani 1 1 d . . .
H17 H 1.4252 0.2037 -0.3364 0.018 Uiso 1 1 calc R . .
C18 C 1.2898(4) 0.1851(4) -0.1774(2) 0.0172(7) Uani 1 1 d . . .
H18 H 1.3272 0.2505 -0.1581 0.021 Uiso 1 1 calc R . .
Cl1 Cl 0.32938(12) 0.15535(10) 0.08799(6) 0.02132(19) Uani 1 1 d . . .
Cl2 Cl 0.29551(12) 0.22469(9) 0.46670(6) 0.02157(19) Uani 1 1 d . . .
Cl3 Cl 0.79068(12) 0.44439(9) 0.12204(6) 0.02116(18) Uani 1 1 d . . .
Fe1 Fe 1.05318(6) 0.22536(5) -0.24279(3) 0.01053(10) Uani 1 1 d . . .
I1 I 0.11682(3) 0.07895(3) 0.342939(16) 0.02209(7) Uani 1 1 d . . .
I2 I 0.62050(3) 0.42047(2) 0.379541(16) 0.02089(7) 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
C1 C2 1.393(4) . ?
C1 C6 1.399(4) . ?
C1 Cl3 1.727(3) . ?
C2 C3 1.391(4) . ?
C2 I2 2.097(3) . ?
C3 C4 1.393(4) . ?
C3 Cl2 1.730(3) . ?
C4 C5 1.391(4) . ?
C4 I1 2.088(3) . ?
C5 C6 1.397(4) . ?
C5 Cl1 1.732(3) . ?
C6 C7 1.430(4) . ?
C7 C8 1.196(4) . ?
C8 C9 1.423(4) . ?
C9 C13 1.433(4) . ?
C9 C10 1.437(4) . ?
C9 Fe1 2.045(3) . ?
C10 C11 1.414(4) . ?
C10 Fe1 2.040(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.418(4) . ?
C11 Fe1 2.054(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.416(4) . ?
C12 Fe1 2.047(3) . ?
C12 H12 0.9300 . ?
C13 Fe1 2.040(3) . ?
C13 H13 0.9300 . ?
C14 C18 1.419(5) . ?
C14 C15 1.421(4) . ?
C14 Fe1 2.044(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(4) . ?
C15 Fe1 2.049(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.416(5) . ?
C16 Fe1 2.048(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(4) . ?
C17 Fe1 2.045(3) . ?
C17 H17 0.9300 . ?
C18 Fe1 2.055(3) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.4(3) . . ?
C2 C1 Cl3 120.8(2) . . ?
C6 C1 Cl3 117.8(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 I2 120.3(2) . . ?
C1 C2 I2 120.8(2) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 Cl2 119.5(2) . . ?
C4 C3 Cl2 119.3(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 I1 120.6(2) . . ?
C3 C4 I1 120.7(2) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 Cl1 120.7(3) . . ?
C6 C5 Cl1 117.5(2) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 121.3(3) . . ?
C1 C6 C7 120.6(3) . . ?
C8 C7 C6 177.5(3) . . ?
C7 C8 C9 178.3(3) . . ?
C8 C9 C13 126.7(3) . . ?
C8 C9 C10 125.7(3) . . ?
C13 C9 C10 107.5(3) . . ?
C8 C9 Fe1 125.1(2) . . ?
C13 C9 Fe1 69.29(17) . . ?
C10 C9 Fe1 69.24(16) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 Fe1 70.30(18) . . ?
C9 C10 Fe1 69.59(17) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 125.6 . . ?
C10 C11 C12 108.4(3) . . ?
C10 C11 Fe1 69.29(16) . . ?
C12 C11 Fe1 69.53(17) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
Fe1 C11 H11 127.0 . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 Fe1 69.47(17) . . ?
C11 C12 Fe1 70.00(18) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Fe1 C12 H12 126.4 . . ?
C12 C13 C9 107.7(3) . . ?
C12 C13 Fe1 70.00(18) . . ?
C9 C13 Fe1 69.63(18) . . ?
C12 C13 H13 126.1 . . ?
C9 C13 H13 126.1 . . ?
Fe1 C13 H13 125.8 . . ?
C18 C14 C15 108.8(3) . . ?
C18 C14 Fe1 70.18(17) . . ?
C15 C14 Fe1 69.87(17) . . ?
C18 C14 H14 125.6 . . ?
C15 C14 H14 125.6 . . ?
Fe1 C14 H14 125.9 . . ?
C16 C15 C14 107.6(3) . . ?
C16 C15 Fe1 69.76(18) . . ?
C14 C15 Fe1 69.49(18) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe1 C15 H15 126.1 . . ?
C17 C16 C15 108.3(3) . . ?
C17 C16 Fe1 69.63(18) . . ?
C15 C16 Fe1 69.79(17) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Fe1 C16 H16 126.3 . . ?
C16 C17 C18 108.2(3) . . ?
C16 C17 Fe1 69.89(18) . . ?
C18 C17 Fe1 69.99(17) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe1 C17 H17 125.8 . . ?
C14 C18 C17 107.1(3) . . ?
C14 C18 Fe1 69.32(17) . . ?
C17 C18 Fe1 69.23(17) . . ?
C14 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
Fe1 C18 H18 126.6 . . ?
C10 Fe1 C13 69.12(13) . . ?
C10 Fe1 C14 122.85(13) . . ?
C13 Fe1 C14 121.72(12) . . ?
C10 Fe1 C9 41.18(12) . . ?
C13 Fe1 C9 41.08(12) . . ?
C14 Fe1 C9 106.59(12) . . ?
C10 Fe1 C17 158.84(12) . . ?
C13 Fe1 C17 122.94(13) . . ?
C14 Fe1 C17 68.15(12) . . ?
C9 Fe1 C17 158.93(13) . . ?
C10 Fe1 C12 68.40(13) . . ?
C13 Fe1 C12 40.52(11) . . ?
C14 Fe1 C12 158.01(13) . . ?
C9 Fe1 C12 68.44(12) . . ?
C17 Fe1 C12 108.37(13) . . ?
C10 Fe1 C16 122.80(13) . . ?
C13 Fe1 C16 159.66(13) . . ?
C14 Fe1 C16 68.04(12) . . ?
C9 Fe1 C16 158.42(14) . . ?
C17 Fe1 C16 40.48(13) . . ?
C12 Fe1 C16 124.36(12) . . ?
C10 Fe1 C15 107.31(13) . . ?
C13 Fe1 C15 157.91(12) . . ?
C14 Fe1 C15 40.64(12) . . ?
C9 Fe1 C15 121.93(13) . . ?
C17 Fe1 C15 68.24(13) . . ?
C12 Fe1 C15 160.20(12) . . ?
C16 Fe1 C15 40.46(12) . . ?
C10 Fe1 C11 40.42(12) . . ?
C13 Fe1 C11 68.37(12) . . ?
C14 Fe1 C11 159.56(14) . . ?
C9 Fe1 C11 68.38(11) . . ?
C17 Fe1 C11 123.61(12) . . ?
C12 Fe1 C11 40.47(12) . . ?
C16 Fe1 C11 108.92(12) . . ?
C15 Fe1 C11 123.89(13) . . ?
C10 Fe1 C18 158.78(12) . . ?
C13 Fe1 C18 106.57(13) . . ?
C14 Fe1 C18 40.50(13) . . ?
C9 Fe1 C18 122.04(12) . . ?
C17 Fe1 C18 40.79(11) . . ?
C12 Fe1 C18 122.62(14) . . ?
C16 Fe1 C18 68.35(12) . . ?
C15 Fe1 C18 68.46(13) . . ?
C11 Fe1 C18 159.04(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.6(5) . . . . ?
Cl3 C1 C2 C3 -178.3(2) . . . . ?
C6 C1 C2 I2 -177.0(2) . . . . ?
Cl3 C1 C2 I2 3.1(4) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
I2 C2 C3 C4 176.8(2) . . . . ?
C1 C2 C3 Cl2 179.0(2) . . . . ?
I2 C2 C3 Cl2 -2.4(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
Cl2 C3 C4 C5 -180.0(2) . . . . ?
C2 C3 C4 I1 178.6(2) . . . . ?
Cl2 C3 C4 I1 -2.2(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
I1 C4 C5 C6 -177.4(2) . . . . ?
C3 C4 C5 Cl1 178.3(2) . . . . ?
I1 C4 C5 Cl1 0.5(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
Cl1 C5 C6 C1 -178.6(2) . . . . ?
C4 C5 C6 C7 177.3(3) . . . . ?
Cl1 C5 C6 C7 -0.7(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
Cl3 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
Cl3 C1 C6 C7 1.6(4) . . . . ?
C5 C6 C7 C8 -70(8) . . . . ?
C1 C6 C7 C8 107(8) . . . . ?
C6 C7 C8 C9 128(11) . . . . ?
C7 C8 C9 C13 110(12) . . . . ?
C7 C8 C9 C10 -72(12) . . . . ?
C7 C8 C9 Fe1 -161(12) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C13 C9 C10 C11 -1.3(3) . . . . ?
Fe1 C9 C10 C11 -60.2(2) . . . . ?
C8 C9 C10 Fe1 -119.0(3) . . . . ?
C13 C9 C10 Fe1 58.9(2) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
Fe1 C10 C11 C12 -58.7(2) . . . . ?
C9 C10 C11 Fe1 59.7(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
Fe1 C11 C12 C13 -59.0(2) . . . . ?
C10 C11 C12 Fe1 58.5(2) . . . . ?
C11 C12 C13 C9 -0.3(3) . . . . ?
Fe1 C12 C13 C9 -59.6(2) . . . . ?
C11 C12 C13 Fe1 59.3(2) . . . . ?
C8 C9 C13 C12 178.8(3) . . . . ?
C10 C9 C13 C12 1.0(3) . . . . ?
Fe1 C9 C13 C12 59.9(2) . . . . ?
C8 C9 C13 Fe1 119.0(3) . . . . ?
C10 C9 C13 Fe1 -58.9(2) . . . . ?
C18 C14 C15 C16 0.0(3) . . . . ?
Fe1 C14 C15 C16 59.6(2) . . . . ?
C18 C14 C15 Fe1 -59.6(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
Fe1 C15 C16 C17 59.2(2) . . . . ?
C14 C15 C16 Fe1 -59.4(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
Fe1 C16 C17 C18 59.7(2) . . . . ?
C15 C16 C17 Fe1 -59.3(2) . . . . ?
C15 C14 C18 C17 0.3(3) . . . . ?
Fe1 C14 C18 C17 -59.1(2) . . . . ?
C15 C14 C18 Fe1 59.4(2) . . . . ?
C16 C17 C18 C14 -0.5(3) . . . . ?
Fe1 C17 C18 C14 59.2(2) . . . . ?
C16 C17 C18 Fe1 -59.6(2) . . . . ?
C11 C10 Fe1 C13 80.8(2) . . . . ?
C9 C10 Fe1 C13 -37.88(18) . . . . ?
C11 C10 Fe1 C14 -164.18(19) . . . . ?
C9 C10 Fe1 C14 77.2(2) . . . . ?
C11 C10 Fe1 C9 118.6(3) . . . . ?
C11 C10 Fe1 C17 -48.0(4) . . . . ?
C9 C10 Fe1 C17 -166.7(3) . . . . ?
C11 C10 Fe1 C12 37.15(18) . . . . ?
C9 C10 Fe1 C12 -81.50(19) . . . . ?
C11 C10 Fe1 C16 -80.7(2) . . . . ?
C9 C10 Fe1 C16 160.66(18) . . . . ?
C11 C10 Fe1 C15 -122.33(19) . . . . ?
C9 C10 Fe1 C15 119.02(19) . . . . ?
C9 C10 Fe1 C11 -118.6(3) . . . . ?
C11 C10 Fe1 C18 162.7(3) . . . . ?
C9 C10 Fe1 C18 44.1(4) . . . . ?
C12 C13 Fe1 C10 -80.8(2) . . . . ?
C9 C13 Fe1 C10 37.97(16) . . . . ?
C12 C13 Fe1 C14 162.67(19) . . . . ?
C9 C13 Fe1 C14 -78.6(2) . . . . ?
C12 C13 Fe1 C9 -118.8(3) . . . . ?
C12 C13 Fe1 C17 79.6(2) . . . . ?
C9 C13 Fe1 C17 -161.61(16) . . . . ?
C9 C13 Fe1 C12 118.8(3) . . . . ?
C12 C13 Fe1 C16 48.9(4) . . . . ?
C9 C13 Fe1 C16 167.7(3) . . . . ?
C12 C13 Fe1 C15 -165.4(3) . . . . ?
C9 C13 Fe1 C15 -46.7(4) . . . . ?
C12 C13 Fe1 C11 -37.29(19) . . . . ?
C9 C13 Fe1 C11 81.48(18) . . . . ?
C12 C13 Fe1 C18 121.2(2) . . . . ?
C9 C13 Fe1 C18 -120.07(18) . . . . ?
C18 C14 Fe1 C10 -162.29(18) . . . . ?
C15 C14 Fe1 C10 78.0(2) . . . . ?
C18 C14 Fe1 C13 -78.0(2) . . . . ?
C15 C14 Fe1 C13 162.24(18) . . . . ?
C18 C14 Fe1 C9 -120.24(19) . . . . ?
C15 C14 Fe1 C9 120.02(19) . . . . ?
C18 C14 Fe1 C17 38.14(18) . . . . ?
C15 C14 Fe1 C17 -81.6(2) . . . . ?
C18 C14 Fe1 C12 -46.9(4) . . . . ?
C15 C14 Fe1 C12 -166.6(3) . . . . ?
C18 C14 Fe1 C16 81.9(2) . . . . ?
C15 C14 Fe1 C16 -37.82(18) . . . . ?
C18 C14 Fe1 C15 119.7(3) . . . . ?
C18 C14 Fe1 C11 167.3(3) . . . . ?
C15 C14 Fe1 C11 47.6(4) . . . . ?
C15 C14 Fe1 C18 -119.7(3) . . . . ?
C8 C9 Fe1 C10 119.8(4) . . . . ?
C13 C9 Fe1 C10 -119.2(2) . . . . ?
C8 C9 Fe1 C13 -121.0(3) . . . . ?
C10 C9 Fe1 C13 119.2(2) . . . . ?
C8 C9 Fe1 C14 -1.5(3) . . . . ?
C13 C9 Fe1 C14 119.55(18) . . . . ?
C10 C9 Fe1 C14 -121.28(19) . . . . ?
C8 C9 Fe1 C17 -73.6(5) . . . . ?
C13 C9 Fe1 C17 47.4(4) . . . . ?
C10 C9 Fe1 C17 166.6(3) . . . . ?
C8 C9 Fe1 C12 -158.8(3) . . . . ?
C13 C9 Fe1 C12 -37.77(17) . . . . ?
C10 C9 Fe1 C12 81.41(19) . . . . ?
C8 C9 Fe1 C16 70.6(4) . . . . ?
C13 C9 Fe1 C16 -168.4(3) . . . . ?
C10 C9 Fe1 C16 -49.2(4) . . . . ?
C8 C9 Fe1 C15 40.2(3) . . . . ?
C13 C9 Fe1 C15 161.19(17) . . . . ?
C10 C9 Fe1 C15 -79.6(2) . . . . ?
C8 C9 Fe1 C11 157.6(3) . . . . ?
C13 C9 Fe1 C11 -81.44(19) . . . . ?
C10 C9 Fe1 C11 37.74(19) . . . . ?
C8 C9 Fe1 C18 -42.9(3) . . . . ?
C13 C9 Fe1 C18 78.1(2) . . . . ?
C10 C9 Fe1 C18 -162.72(19) . . . . ?
C16 C17 Fe1 C10 -44.3(4) . . . . ?
C18 C17 Fe1 C10 -163.5(3) . . . . ?
C16 C17 Fe1 C13 -164.14(17) . . . . ?
C18 C17 Fe1 C13 76.7(2) . . . . ?
C16 C17 Fe1 C14 81.3(2) . . . . ?
C18 C17 Fe1 C14 -37.87(19) . . . . ?
C16 C17 Fe1 C9 160.6(3) . . . . ?
C18 C17 Fe1 C9 41.4(4) . . . . ?
C16 C17 Fe1 C12 -121.80(18) . . . . ?
C18 C17 Fe1 C12 119.0(2) . . . . ?
C18 C17 Fe1 C16 -119.2(3) . . . . ?
C16 C17 Fe1 C15 37.41(17) . . . . ?
C18 C17 Fe1 C15 -81.8(2) . . . . ?
C16 C17 Fe1 C11 -79.7(2) . . . . ?
C18 C17 Fe1 C11 161.10(19) . . . . ?
C16 C17 Fe1 C18 119.2(3) . . . . ?
C13 C12 Fe1 C10 82.7(2) . . . . ?
C11 C12 Fe1 C10 -37.10(17) . . . . ?
C11 C12 Fe1 C13 -119.8(3) . . . . ?
C13 C12 Fe1 C14 -42.6(4) . . . . ?
C11 C12 Fe1 C14 -162.4(3) . . . . ?
C13 C12 Fe1 C9 38.27(19) . . . . ?
C11 C12 Fe1 C9 -81.54(19) . . . . ?
C13 C12 Fe1 C17 -119.56(19) . . . . ?
C11 C12 Fe1 C17 120.63(18) . . . . ?
C13 C12 Fe1 C16 -161.50(19) . . . . ?
C11 C12 Fe1 C16 78.7(2) . . . . ?
C13 C12 Fe1 C15 163.8(3) . . . . ?
C11 C12 Fe1 C15 44.0(5) . . . . ?
C13 C12 Fe1 C11 119.8(3) . . . . ?
C13 C12 Fe1 C18 -76.8(2) . . . . ?
C11 C12 Fe1 C18 163.35(17) . . . . ?
C17 C16 Fe1 C10 162.54(17) . . . . ?
C15 C16 Fe1 C10 -77.9(2) . . . . ?
C17 C16 Fe1 C13 41.3(4) . . . . ?
C15 C16 Fe1 C13 160.9(3) . . . . ?
C17 C16 Fe1 C14 -81.61(19) . . . . ?
C15 C16 Fe1 C14 37.99(18) . . . . ?
C17 C16 Fe1 C9 -161.1(3) . . . . ?
C15 C16 Fe1 C9 -41.5(4) . . . . ?
C15 C16 Fe1 C17 119.6(3) . . . . ?
C17 C16 Fe1 C12 77.7(2) . . . . ?
C15 C16 Fe1 C12 -162.70(18) . . . . ?
C17 C16 Fe1 C15 -119.6(3) . . . . ?
C17 C16 Fe1 C11 119.98(19) . . . . ?
C15 C16 Fe1 C11 -120.42(19) . . . . ?
C17 C16 Fe1 C18 -37.84(18) . . . . ?
C15 C16 Fe1 C18 81.76(19) . . . . ?
C16 C15 Fe1 C10 120.60(18) . . . . ?
C14 C15 Fe1 C10 -120.62(19) . . . . ?
C16 C15 Fe1 C13 -162.4(3) . . . . ?
C14 C15 Fe1 C13 -43.6(4) . . . . ?
C16 C15 Fe1 C14 -118.8(3) . . . . ?
C16 C15 Fe1 C9 163.32(18) . . . . ?
C14 C15 Fe1 C9 -77.9(2) . . . . ?
C16 C15 Fe1 C17 -37.43(18) . . . . ?
C14 C15 Fe1 C17 81.35(19) . . . . ?
C16 C15 Fe1 C12 46.4(5) . . . . ?
C14 C15 Fe1 C12 165.2(3) . . . . ?
C14 C15 Fe1 C16 118.8(3) . . . . ?
C16 C15 Fe1 C11 79.3(2) . . . . ?
C14 C15 Fe1 C11 -161.91(18) . . . . ?
C16 C15 Fe1 C18 -81.47(19) . . . . ?
C14 C15 Fe1 C18 37.31(18) . . . . ?
C12 C11 Fe1 C10 120.1(3) . . . . ?
C10 C11 Fe1 C13 -82.8(2) . . . . ?
C12 C11 Fe1 C13 37.34(18) . . . . ?
C10 C11 Fe1 C14 41.0(4) . . . . ?
C12 C11 Fe1 C14 161.1(3) . . . . ?
C10 C11 Fe1 C9 -38.43(19) . . . . ?
C12 C11 Fe1 C9 81.68(19) . . . . ?
C10 C11 Fe1 C17 161.20(19) . . . . ?
C12 C11 Fe1 C17 -78.7(2) . . . . ?
C10 C11 Fe1 C12 -120.1(3) . . . . ?
C10 C11 Fe1 C16 118.73(19) . . . . ?
C12 C11 Fe1 C16 -121.16(19) . . . . ?
C10 C11 Fe1 C15 76.4(2) . . . . ?
C12 C11 Fe1 C15 -163.54(18) . . . . ?
C10 C11 Fe1 C18 -162.5(3) . . . . ?
C12 C11 Fe1 C18 -42.4(4) . . . . ?
C14 C18 Fe1 C10 44.9(4) . . . . ?
C17 C18 Fe1 C10 163.6(3) . . . . ?
C14 C18 Fe1 C13 119.76(19) . . . . ?
C17 C18 Fe1 C13 -121.6(2) . . . . ?
C17 C18 Fe1 C14 118.7(3) . . . . ?
C14 C18 Fe1 C9 77.6(2) . . . . ?
C17 C18 Fe1 C9 -163.70(19) . . . . ?
C14 C18 Fe1 C17 -118.7(3) . . . . ?
C14 C18 Fe1 C12 161.07(18) . . . . ?
C17 C18 Fe1 C12 -80.3(2) . . . . ?
C14 C18 Fe1 C16 -81.1(2) . . . . ?
C17 C18 Fe1 C16 37.57(19) . . . . ?
C14 C18 Fe1 C15 -37.44(18) . . . . ?
C17 C18 Fe1 C15 81.2(2) . . . . ?
C14 C18 Fe1 C11 -167.6(3) . . . . ?
C17 C18 Fe1 C11 -48.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 986632'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_UPCFcICl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H36 Cl6 Fe4 I2'
_chemical_formula_sum            'C60 H0 H36 Cl6 Fe4 I2'
_chemical_formula_weight         1446.79

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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                   27.984(2)
_cell_length_b                   9.9891(4)
_cell_length_c                   20.7362(17)
_cell_angle_alpha                90
_cell_angle_beta                 119.178(10)
_cell_angle_gamma                90
_cell_volume                     5061.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110.00(10)
_cell_measurement_reflns_used    4653
_cell_measurement_theta_min      3.6750
_cell_measurement_theta_max      26.5650

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110.00(10)
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12898
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4411
_reflns_number_gt                3666
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012), CIFTAB (Sheldrick, 1997)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
The structure exhibits a large disordering including the benzene core and Cl3 and Cl1' atoms.
A possible twinning and thus an other space group required, was checked during the cell search and for the refined sturcture (using platon), but a twinning component or a twinning law could not be detected. For the molecule, some anisotropic displacement ellipsoids of the cyclopentadienyls were 
rather elongated and hence the SIMU/ISOR restraints were applied (McArdle, 1995; Sheldrick, 2008) which explains the number of restraints. On the central C6 core and its disordered part the AFIX 66 command was applied.
Further EADP instructions were required for an anisotropic refinement of Cl3/Cl3A, C26/C26' and Cl1'/Cl1A/Cl1.
Furthermore some reflections exhibiting an Error/esd greater 4 were omitted to improve the R1 and the wR2 values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²+150.5405P] 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         4411
_refine_ls_number_parameters     406
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1032
_refine_ls_wR_factor_ref         0.2784
_refine_ls_wR_factor_gt          0.2686
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.126
_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_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
C1 C -0.2280(5) 0.3885(13) -0.2628(6) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.1949 0.3743 -0.2201 0.056 Uiso 0.3609 1 calc R U P A 2
C2 C -0.2479(5) 0.3199(12) -0.3321(7) 0.047(3) Uani 1 1 d . . . . .
H2 H -0.2298 0.2532 -0.3430 0.056 Uiso 1 1 calc R U . . .
C3 C -0.3000(5) 0.3725(13) -0.3805(7) 0.042(3) Uani 1 1 d . . . . .
H3 H -0.3228 0.3445 -0.4288 0.050 Uiso 1 1 calc R U . . .
C4 C -0.3119(5) 0.4745(13) -0.3436(8) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.3433 0.5271 -0.3644 0.061 Uiso 1 1 calc R U . . .
C5 C -0.2701(6) 0.4843(13) -0.2728(8) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.2688 0.5424 -0.2370 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1705(6) 0.616(2) -0.3150(8) 0.072(5) Uani 1 1 d . . . . .
H6 H -0.1378 0.5996 -0.2719 0.087 Uiso 0.6391 1 calc R U P B 1
C7 C -0.1894(6) 0.5459(16) -0.3863(9) 0.062(4) Uani 1 1 d . . . . .
H7 H -0.1719 0.4779 -0.3973 0.075 Uiso 1 1 calc R U . . .
C8 C -0.2403(5) 0.6066(13) -0.4336(6) 0.042(3) Uani 1 1 d . . . . .
H8 H -0.2629 0.5859 -0.4832 0.050 Uiso 1 1 calc R U . . .
C9 C -0.2507(6) 0.7010(13) -0.3942(9) 0.056(3) Uani 1 1 d . . . . .
H9 H -0.2820 0.7538 -0.4128 0.067 Uiso 1 1 calc R U . . .
C10 C -0.2081(8) 0.7060(18) -0.3231(10) 0.079(6) Uani 1 1 d . . . . .
H10 H -0.2058 0.7634 -0.2864 0.095 Uiso 1 1 calc R U . . .
C11 C -0.1140(5) 0.8097(12) 0.1404(8) 0.046(3) Uani 1 1 d . . . . .
C12 C -0.1654(6) 0.8762(13) 0.0987(8) 0.051(3) Uani 1 1 d . . . . .
H12 H -0.1908 0.8581 0.0497 0.061 Uiso 1 1 calc R U . . .
C13 C -0.1718(6) 0.9744(12) 0.1439(8) 0.050(3) Uani 1 1 d . . . . .
H13 H -0.2016 1.0310 0.1305 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1230(6) 0.9679(12) 0.2139(7) 0.047(3) Uani 1 1 d . . . . .
H14 H -0.1154 1.0212 0.2546 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0873(6) 0.8660(12) 0.2118(7) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.0532 0.8418 0.2503 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0589(5) 1.0367(11) 0.0803(6) 0.037(3) Uani 1 1 d . . . . .
H16 H -0.0457 0.9687 0.0626 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1106(4) 1.1011(12) 0.0392(6) 0.037(2) Uani 1 1 d . . . . .
H17 H -0.1369 1.0841 -0.0094 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1140(5) 1.1966(11) 0.0877(6) 0.039(3) Uani 1 1 d . . . . .
H18 H -0.1437 1.2528 0.0756 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0669(5) 1.1935(11) 0.1550(6) 0.036(2) Uani 1 1 d . . . . .
H19 H -0.0592 1.2469 0.1956 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0311(5) 1.0919(12) 0.1513(6) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.0035 1.0682 0.1889 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0954(6) 0.7051(14) 0.1132(8) 0.057(4) Uani 1 1 d . . . . .
C24 C -0.0799(5) 0.6146(13) 0.0893(8) 0.051(3) Uani 1 1 d . . . . .
Fe1 Fe -0.24159(6) 0.51982(16) -0.34507(8) 0.0330(4) Uani 1 1 d . . . . .
Fe2 Fe -0.10427(6) 1.01012(14) 0.13187(9) 0.0307(4) Uani 1 1 d . . . . .
C25 C -0.1002(2) 0.3805(9) -0.0612(3) 0.031(3) Uani 0.64 1 d DG U P C 1
C26 C -0.1086(2) 0.4776(9) -0.0198(4) 0.033(2) Uani 0.64 1 d DG U P C 1
C27 C -0.0678(3) 0.5055(9) 0.0518(4) 0.031(3) Uani 0.64 1 d DG U P C 1
C28 C -0.0185(3) 0.4362(9) 0.0819(3) 0.026(3) Uani 0.64 1 d DG U P C 1
C29 C -0.0100(3) 0.3391(9) 0.0405(4) 0.033(3) Uani 0.64 1 d DG U P C 1
C30 C -0.0509(3) 0.3112(9) -0.0310(4) 0.032(3) Uani 0.64 1 d DG U P C 1
C21 C -0.1809(7) 0.3685(18) -0.1956(9) 0.036(3) Uani 0.64 1 d . U P C 1
C22 C -0.1424(6) 0.3605(17) -0.1346(9) 0.033(3) Uani 0.64 1 d . U P C 1
Cl1 Cl -0.0409(2) 0.1889(5) -0.0817(3) 0.0486(12) Uani 0.64 1 d D U P C 1
Cl2 Cl -0.17172(16) 0.5514(5) -0.0528(2) 0.0401(10) Uani 0.64 1 d D U P C 1
Cl3 Cl 0.0317(2) 0.4801(6) 0.1707(3) 0.0188(10) Uani 0.39 1 d . U P C 1
Cl3A Cl 0.0058(4) 0.5048(10) 0.1642(5) 0.0188(10) Uani 0.25 1 d . U P C 1
I1 I 0.06504(5) 0.23626(15) 0.08670(9) 0.0458(4) Uani 0.64 1 d D U P C 1
C29' C -0.0397(5) 0.3491(16) -0.0010(5) 0.038(6) Uani 0.36 1 d DG U P C 2
C30' C -0.0722(5) 0.4461(16) 0.0066(6) 0.030(4) Uani 0.36 1 d DG U P C 2
C25' C -0.0540(6) 0.5107(16) 0.0740(7) 0.032(4) Uani 0.36 1 d DG U P C 2
C26' C -0.0035(6) 0.4783(17) 0.1336(5) 0.033(2) Uani 0.36 1 d G U P C 2
C27' C 0.0290(5) 0.3812(16) 0.1259(5) 0.027(4) Uani 0.36 1 d DG U P C 2
C28' C 0.0109(5) 0.3166(16) 0.0586(6) 0.029(6) Uani 0.36 1 d DG U P C 2
I1' I -0.06733(13) 0.2435(3) -0.10102(15) 0.0578(7) Uani 0.36 1 d D U P C 2
Cl1' Cl -0.1342(6) 0.4906(19) -0.0666(8) 0.0486(12) Uani 0.16 1 d D U P C 2
Cl1A Cl -0.1317(6) 0.5236(17) -0.0421(10) 0.0486(12) Uani 0.2 1 d D . P C 2
Cl2' Cl 0.0153(4) 0.5576(11) 0.2147(6) 0.065(3) Uani 0.36 1 d . U P C 2
Cl3' Cl 0.0478(6) 0.1866(14) 0.0498(9) 0.096(5) Uani 0.36 1 d D U P C 2
C21' C -0.1224(14) 0.638(4) -0.2458(18) 0.046(8) Uani 0.36 1 d . U P D 2
C22' C 0.0803(13) 0.362(3) 0.1883(17) 0.040(7) Uani 0.3601 1 d . U P C 2


_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
C1 C21 1.39(2) . ?
C1 C2 1.437(18) . ?
C1 C5 1.452(18) . ?
C1 Fe1 2.036(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.408(17) . ?
C2 Fe1 2.034(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(18) . ?
C3 Fe1 2.051(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 Fe1 2.032(13) . ?
C4 H4 0.9300 . ?
C5 Fe1 2.043(12) . ?
C5 H5 0.9300 . ?
C6 C10 1.33(3) . ?
C6 C21' 1.43(4) . ?
C6 C7 1.48(2) . ?
C6 Fe1 2.015(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(19) . ?
C7 Fe1 2.037(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(19) . ?
C8 Fe1 2.047(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.37(2) . ?
C9 Fe1 2.031(13) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.032(15) . ?
C10 H10 0.9300 . ?
C11 C23 1.403(18) . ?
C11 C15 1.410(18) . ?
C11 C12 1.430(19) . ?
C11 Fe2 2.039(12) . ?
C12 C13 1.427(17) . ?
C12 Fe2 2.011(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.43(2) . ?
C13 Fe2 2.055(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.441(17) . ?
C14 Fe2 2.053(12) . ?
C14 H14 0.9300 . ?
C15 Fe2 2.069(12) . ?
C15 H15 0.9300 . ?
C16 C20 1.401(16) . ?
C16 C17 1.425(16) . ?
C16 Fe2 2.037(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.421(16) . ?
C17 Fe2 2.053(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(16) . ?
C18 Fe2 2.035(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.452(16) . ?
C19 Fe2 2.047(11) . ?
C19 H19 0.9300 . ?
C20 Fe2 2.053(11) . ?
C20 H20 0.9300 . ?
C23 C24 1.208(19) . ?
C24 C25' 1.388(16) . ?
C24 C27 1.472(14) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C22 1.413(17) . ?
C26 C27 1.3900 . ?
C26 Cl2 1.717(5) . ?
C27 C28 1.3900 . ?
C27 Cl3A 2.236(11) . ?
C28 C29 1.3900 . ?
C28 Cl3A 1.647(11) . ?
C28 Cl3 1.741(7) . ?
C29 C30 1.3900 . ?
C29 I1 2.103(4) . ?
C30 Cl1 1.721(5) . ?
C21 C22 1.20(2) . ?
Cl3 Cl3A 0.714(9) . ?
C29' C30' 1.3900 . ?
C29' C28' 1.3900 . ?
C29' I1' 2.108(7) . ?
C30' C25' 1.3900 . ?
C30' Cl1A 1.660(15) . ?
C30' Cl1' 1.716(6) . ?
C25' C26' 1.3900 . ?
C26' C27' 1.3900 . ?
C26' Cl2' 1.694(13) . ?
C27' C28' 1.3900 . ?
C27' C22' 1.40(3) . ?
C28' Cl3' 1.724(8) . ?
Cl1' Cl1A 0.58(2) . ?
Cl2' Cl2' 2.03(2) 2 ?
C21' C22' 1.20(4) 5_565 ?
C22' C21' 1.20(4) 5_565 ?

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
C21 C1 C2 130.6(13) . . ?
C21 C1 C5 123.1(13) . . ?
C2 C1 C5 106.2(11) . . ?
C21 C1 Fe1 129.1(11) . . ?
C2 C1 Fe1 69.3(7) . . ?
C5 C1 Fe1 69.4(7) . . ?
C2 C1 H1 126.9 . . ?
C5 C1 H1 126.9 . . ?
Fe1 C1 H1 126.0 . . ?
C3 C2 C1 107.2(11) . . ?
C3 C2 Fe1 70.5(7) . . ?
C1 C2 Fe1 69.4(7) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 125.3 . . ?
C2 C3 C4 108.6(11) . . ?
C2 C3 Fe1 69.2(7) . . ?
C4 C3 Fe1 69.1(7) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 127.6 . . ?
C5 C4 C3 109.4(12) . . ?
C5 C4 Fe1 70.9(7) . . ?
C3 C4 Fe1 70.6(7) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Fe1 C4 H4 124.8 . . ?
C4 C5 C1 108.4(12) . . ?
C4 C5 Fe1 70.0(7) . . ?
C1 C5 Fe1 68.9(7) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.9 . . ?
C10 C6 C21' 109(2) . . ?
C10 C6 C7 108.5(13) . . ?
C21' C6 C7 141(2) . . ?
C10 C6 Fe1 71.5(9) . . ?
C21' C6 Fe1 133.7(16) . . ?
C7 C6 Fe1 69.4(8) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Fe1 C6 H6 125.0 . . ?
C8 C7 C6 103.9(13) . . ?
C8 C7 Fe1 70.1(7) . . ?
C6 C7 Fe1 67.8(7) . . ?
C8 C7 H7 128.0 . . ?
C6 C7 H7 128.0 . . ?
Fe1 C7 H7 125.6 . . ?
C9 C8 C7 108.5(12) . . ?
C9 C8 Fe1 69.7(7) . . ?
C7 C8 Fe1 69.4(7) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 109.9(14) . . ?
C8 C9 Fe1 71.0(7) . . ?
C10 C9 Fe1 70.3(9) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 H9 125.1 . . ?
Fe1 C9 H9 125.2 . . ?
C6 C10 C9 109.3(15) . . ?
C6 C10 Fe1 70.1(10) . . ?
C9 C10 Fe1 70.2(8) . . ?
C6 C10 H10 125.4 . . ?
C9 C10 H10 125.4 . . ?
Fe1 C10 H10 126.0 . . ?
C23 C11 C15 127.5(13) . . ?
C23 C11 C12 124.3(13) . . ?
C15 C11 C12 108.2(11) . . ?
C23 C11 Fe2 127.2(9) . . ?
C15 C11 Fe2 71.1(7) . . ?
C12 C11 Fe2 68.3(7) . . ?
C13 C12 C11 109.5(13) . . ?
C13 C12 Fe2 71.1(7) . . ?
C11 C12 Fe2 70.4(7) . . ?
C13 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
Fe2 C12 H12 124.8 . . ?
C12 C13 C14 105.7(12) . . ?
C12 C13 Fe2 67.8(7) . . ?
C14 C13 Fe2 69.5(7) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
Fe2 C13 H13 127.0 . . ?
C13 C14 C15 109.5(11) . . ?
C13 C14 Fe2 69.7(6) . . ?
C15 C14 Fe2 70.1(7) . . ?
C13 C14 H14 125.2 . . ?
C15 C14 H14 125.2 . . ?
Fe2 C14 H14 126.5 . . ?
C11 C15 C14 107.1(12) . . ?
C11 C15 Fe2 68.8(7) . . ?
C14 C15 Fe2 69.0(7) . . ?
C11 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
Fe2 C15 H15 127.3 . . ?
C20 C16 C17 109.4(10) . . ?
C20 C16 Fe2 70.6(6) . . ?
C17 C16 Fe2 70.2(6) . . ?
C20 C16 H16 125.3 . . ?
C17 C16 H16 125.3 . . ?
Fe2 C16 H16 125.5 . . ?
C16 C17 C18 106.2(10) . . ?
C16 C17 Fe2 69.0(6) . . ?
C18 C17 Fe2 69.0(6) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
Fe2 C17 H17 126.7 . . ?
C19 C18 C17 109.9(10) . . ?
C19 C18 Fe2 70.8(7) . . ?
C17 C18 Fe2 70.3(6) . . ?
C19 C18 H18 125.0 . . ?
C17 C18 H18 125.0 . . ?
Fe2 C18 H18 125.4 . . ?
C18 C19 C20 107.9(10) . . ?
C18 C19 Fe2 69.8(7) . . ?
C20 C19 Fe2 69.5(6) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe2 C19 H19 126.2 . . ?
C16 C20 C19 106.7(10) . . ?
C16 C20 Fe2 69.4(6) . . ?
C19 C20 Fe2 69.1(6) . . ?
C16 C20 H20 126.7 . . ?
C19 C20 H20 126.7 . . ?
Fe2 C20 H20 126.5 . . ?
C24 C23 C11 179.3(18) . . ?
C23 C24 C25' 169.9(16) . . ?
C23 C24 C27 172.8(15) . . ?
C6 Fe1 C4 156.7(7) . . ?
C6 Fe1 C9 66.1(7) . . ?
C4 Fe1 C9 108.6(5) . . ?
C6 Fe1 C10 38.4(7) . . ?
C4 Fe1 C10 123.0(7) . . ?
C9 Fe1 C10 39.5(7) . . ?
C6 Fe1 C1 107.2(6) . . ?
C4 Fe1 C1 68.3(5) . . ?
C9 Fe1 C1 157.1(6) . . ?
C10 Fe1 C1 121.7(7) . . ?
C6 Fe1 C2 124.3(7) . . ?
C4 Fe1 C2 68.4(5) . . ?
C9 Fe1 C2 160.6(6) . . ?
C10 Fe1 C2 158.3(7) . . ?
C1 Fe1 C2 41.4(5) . . ?
C6 Fe1 C7 42.8(7) . . ?
C4 Fe1 C7 158.7(7) . . ?
C9 Fe1 C7 67.4(6) . . ?
C10 Fe1 C7 68.3(7) . . ?
C1 Fe1 C7 123.7(6) . . ?
C2 Fe1 C7 107.9(6) . . ?
C6 Fe1 C5 122.4(6) . . ?
C4 Fe1 C5 39.1(6) . . ?
C9 Fe1 C5 121.6(6) . . ?
C10 Fe1 C5 107.3(6) . . ?
C1 Fe1 C5 41.7(5) . . ?
C2 Fe1 C5 69.0(5) . . ?
C7 Fe1 C5 161.2(6) . . ?
C6 Fe1 C8 68.2(5) . . ?
C4 Fe1 C8 123.2(5) . . ?
C9 Fe1 C8 39.3(5) . . ?
C10 Fe1 C8 66.8(6) . . ?
C1 Fe1 C8 161.3(5) . . ?
C2 Fe1 C8 125.1(5) . . ?
C7 Fe1 C8 40.5(5) . . ?
C5 Fe1 C8 156.3(5) . . ?
C6 Fe1 C3 161.3(7) . . ?
C4 Fe1 C3 40.3(5) . . ?
C9 Fe1 C3 125.2(6) . . ?
C10 Fe1 C3 159.6(7) . . ?
C1 Fe1 C3 68.2(5) . . ?
C2 Fe1 C3 40.3(5) . . ?
C7 Fe1 C3 123.4(6) . . ?
C5 Fe1 C3 67.0(5) . . ?
C8 Fe1 C3 110.0(5) . . ?
C12 Fe2 C16 123.5(5) . . ?
C12 Fe2 C18 123.4(5) . . ?
C16 Fe2 C18 68.0(5) . . ?
C12 Fe2 C11 41.3(5) . . ?
C16 Fe2 C11 108.5(4) . . ?
C18 Fe2 C11 160.6(5) . . ?
C12 Fe2 C19 158.1(5) . . ?
C16 Fe2 C19 68.2(4) . . ?
C18 Fe2 C19 39.4(4) . . ?
C11 Fe2 C19 158.8(5) . . ?
C12 Fe2 C17 107.7(5) . . ?
C16 Fe2 C17 40.8(4) . . ?
C18 Fe2 C17 40.7(5) . . ?
C11 Fe2 C17 124.2(5) . . ?
C19 Fe2 C17 67.9(4) . . ?
C12 Fe2 C20 158.9(5) . . ?
C16 Fe2 C20 40.1(5) . . ?
C18 Fe2 C20 68.0(4) . . ?
C11 Fe2 C20 122.4(5) . . ?
C19 Fe2 C20 41.5(4) . . ?
C17 Fe2 C20 68.4(4) . . ?
C12 Fe2 C14 68.2(5) . . ?
C16 Fe2 C14 159.7(5) . . ?
C18 Fe2 C14 122.0(5) . . ?
C11 Fe2 C14 68.1(5) . . ?
C19 Fe2 C14 107.3(5) . . ?
C17 Fe2 C14 157.7(5) . . ?
C20 Fe2 C14 123.5(5) . . ?
C12 Fe2 C13 41.1(5) . . ?
C16 Fe2 C13 158.7(6) . . ?
C18 Fe2 C13 106.5(5) . . ?
C11 Fe2 C13 69.5(5) . . ?
C19 Fe2 C13 121.5(5) . . ?
C17 Fe2 C13 121.6(5) . . ?
C20 Fe2 C13 159.0(5) . . ?
C14 Fe2 C13 40.8(6) . . ?
C12 Fe2 C15 68.6(6) . . ?
C16 Fe2 C15 123.6(5) . . ?
C18 Fe2 C15 157.9(5) . . ?
C11 Fe2 C15 40.1(5) . . ?
C19 Fe2 C15 122.9(5) . . ?
C17 Fe2 C15 160.0(5) . . ?
C20 Fe2 C15 107.6(5) . . ?
C14 Fe2 C15 40.9(5) . . ?
C13 Fe2 C15 69.3(6) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C22 117.3(8) . . ?
C30 C25 C22 122.6(8) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 Cl2 119.3(4) . . ?
C25 C26 Cl2 120.3(4) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C24 115.5(7) . . ?
C28 C27 C24 124.4(7) . . ?
C26 C27 Cl3A 166.6(4) . . ?
C28 C27 Cl3A 47.3(4) . . ?
C24 C27 Cl3A 77.5(7) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 Cl3A 145.2(5) . . ?
C27 C28 Cl3A 94.4(5) . . ?
C29 C28 Cl3 122.4(4) . . ?
C27 C28 Cl3 117.6(4) . . ?
Cl3A C28 Cl3 24.1(3) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 I1 119.5(3) . . ?
C30 C29 I1 120.5(3) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 Cl1 120.0(4) . . ?
C25 C30 Cl1 120.0(4) . . ?
C22 C21 C1 173.2(19) . . ?
C21 C22 C25 167.3(18) . . ?
Cl3A Cl3 C28 70.5(9) . . ?
Cl3 Cl3A C28 85.4(10) . . ?
Cl3 Cl3A C27 122.1(11) . . ?
C28 Cl3A C27 38.3(3) . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' I1' 121.0(5) . . ?
C28' C29' I1' 119.0(5) . . ?
C25' C30' C29' 120.0 . . ?
C25' C30' Cl1A 99.3(8) . . ?
C29' C30' Cl1A 140.7(8) . . ?
C25' C30' Cl1' 119.0(5) . . ?
C29' C30' Cl1' 121.0(5) . . ?
Cl1A C30' Cl1' 19.7(7) . . ?
C30' C25' C26' 120.0 . . ?
C30' C25' C24 127.0(10) . . ?
C26' C25' C24 112.9(9) . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' Cl2' 122.4(8) . . ?
C25' C26' Cl2' 117.5(8) . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' C22' 115.0(16) . . ?
C28' C27' C22' 124.9(16) . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' Cl3' 120.8(7) . . ?
C29' C28' Cl3' 119.0(7) . . ?
Cl1A Cl1' C30' 74.7(16) . . ?
Cl1' Cl1A C30' 85.6(16) . . ?
C26' Cl2' Cl2' 133.0(10) . 2 ?
C22' C21' C6 170(4) 5_565 . ?
C21' C22' C27' 171(4) 5_565 . ?

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
C21 C1 C2 C3 175.0(14) . . . . ?
C5 C1 C2 C3 -0.7(13) . . . . ?
Fe1 C1 C2 C3 -60.6(8) . . . . ?
C21 C1 C2 Fe1 -124.4(16) . . . . ?
C5 C1 C2 Fe1 59.9(8) . . . . ?
C1 C2 C3 C4 2.0(14) . . . . ?
Fe1 C2 C3 C4 -58.0(9) . . . . ?
C1 C2 C3 Fe1 59.9(8) . . . . ?
C2 C3 C4 C5 -2.5(14) . . . . ?
Fe1 C3 C4 C5 -60.5(9) . . . . ?
C2 C3 C4 Fe1 58.0(8) . . . . ?
C3 C4 C5 C1 2.0(14) . . . . ?
Fe1 C4 C5 C1 -58.3(9) . . . . ?
C3 C4 C5 Fe1 60.3(9) . . . . ?
C21 C1 C5 C4 -176.9(13) . . . . ?
C2 C1 C5 C4 -0.8(14) . . . . ?
Fe1 C1 C5 C4 59.0(9) . . . . ?
C21 C1 C5 Fe1 124.1(14) . . . . ?
C2 C1 C5 Fe1 -59.8(8) . . . . ?
C10 C6 C7 C8 0.4(16) . . . . ?
C21' C6 C7 C8 -163(3) . . . . ?
Fe1 C6 C7 C8 61.4(9) . . . . ?
C10 C6 C7 Fe1 -61.0(11) . . . . ?
C21' C6 C7 Fe1 135(3) . . . . ?
C6 C7 C8 C9 -0.9(14) . . . . ?
Fe1 C7 C8 C9 59.0(9) . . . . ?
C6 C7 C8 Fe1 -59.8(9) . . . . ?
C7 C8 C9 C10 1.1(15) . . . . ?
Fe1 C8 C9 C10 59.8(10) . . . . ?
C7 C8 C9 Fe1 -58.7(9) . . . . ?
C21' C6 C10 C9 169.6(17) . . . . ?
C7 C6 C10 C9 0.3(17) . . . . ?
Fe1 C6 C10 C9 -59.4(10) . . . . ?
C21' C6 C10 Fe1 -131.0(17) . . . . ?
C7 C6 C10 Fe1 59.7(10) . . . . ?
C8 C9 C10 C6 -0.9(17) . . . . ?
Fe1 C9 C10 C6 59.4(11) . . . . ?
C8 C9 C10 Fe1 -60.2(9) . . . . ?
C23 C11 C12 C13 178.3(11) . . . . ?
C15 C11 C12 C13 -0.5(13) . . . . ?
Fe2 C11 C12 C13 -60.6(8) . . . . ?
C23 C11 C12 Fe2 -121.1(12) . . . . ?
C15 C11 C12 Fe2 60.1(8) . . . . ?
C11 C12 C13 C14 0.6(13) . . . . ?
Fe2 C12 C13 C14 -59.5(8) . . . . ?
C11 C12 C13 Fe2 60.2(8) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
Fe2 C13 C14 C15 -58.9(8) . . . . ?
C12 C13 C14 Fe2 58.4(8) . . . . ?
C23 C11 C15 C14 -178.6(12) . . . . ?
C12 C11 C15 C14 0.2(13) . . . . ?
Fe2 C11 C15 C14 58.5(8) . . . . ?
C23 C11 C15 Fe2 122.8(13) . . . . ?
C12 C11 C15 Fe2 -58.4(8) . . . . ?
C13 C14 C15 C11 0.2(13) . . . . ?
Fe2 C14 C15 C11 -58.5(8) . . . . ?
C13 C14 C15 Fe2 58.7(8) . . . . ?
C20 C16 C17 C18 -0.7(12) . . . . ?
Fe2 C16 C17 C18 59.2(7) . . . . ?
C20 C16 C17 Fe2 -59.9(8) . . . . ?
C16 C17 C18 C19 0.7(12) . . . . ?
Fe2 C17 C18 C19 59.9(8) . . . . ?
C16 C17 C18 Fe2 -59.3(7) . . . . ?
C17 C18 C19 C20 -0.4(12) . . . . ?
Fe2 C18 C19 C20 59.3(7) . . . . ?
C17 C18 C19 Fe2 -59.7(8) . . . . ?
C17 C16 C20 C19 0.4(12) . . . . ?
Fe2 C16 C20 C19 -59.2(7) . . . . ?
C17 C16 C20 Fe2 59.7(8) . . . . ?
C18 C19 C20 C16 0.0(12) . . . . ?
Fe2 C19 C20 C16 59.4(7) . . . . ?
C18 C19 C20 Fe2 -59.5(8) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C22 C25 C26 C27 -177.5(11) . . . . ?
C30 C25 C26 Cl2 -173.2(9) . . . . ?
C22 C25 C26 Cl2 9.3(11) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
Cl2 C26 C27 C28 173.3(9) . . . . ?
C25 C26 C27 C24 177.1(10) . . . . ?
Cl2 C26 C27 C24 -9.6(9) . . . . ?
C25 C26 C27 Cl3A -16(2) . . . . ?
Cl2 C26 C27 Cl3A 157(2) . . . . ?
C25' C24 C27 C26 180(4) . . . . ?
C25' C24 C27 C28 -3(3) . . . . ?
C25' C24 C27 Cl3A 3(4) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C24 C27 C28 C29 -176.8(11) . . . . ?
Cl3A C27 C28 C29 175.0(7) . . . . ?
C26 C27 C28 Cl3A -175.0(7) . . . . ?
C24 C27 C28 Cl3A 8.2(10) . . . . ?
C26 C27 C28 Cl3 177.9(8) . . . . ?
C24 C27 C28 Cl3 1.1(11) . . . . ?
Cl3A C27 C28 Cl3 -7.1(5) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
Cl3A C28 C29 C30 171.2(13) . . . . ?
Cl3 C28 C29 C30 -177.8(8) . . . . ?
C27 C28 C29 I1 179.5(8) . . . . ?
Cl3A C28 C29 I1 -9.3(13) . . . . ?
Cl3 C28 C29 I1 1.7(8) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
I1 C29 C30 C25 -179.5(8) . . . . ?
C28 C29 C30 Cl1 -178.9(9) . . . . ?
I1 C29 C30 Cl1 1.6(8) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C22 C25 C30 C29 177.4(12) . . . . ?
C26 C25 C30 Cl1 178.9(9) . . . . ?
C22 C25 C30 Cl1 -3.8(12) . . . . ?
C26 C25 C22 C21 24(8) . . . . ?
C30 C25 C22 C21 -154(7) . . . . ?
C29 C28 Cl3 Cl3A -164.5(11) . . . . ?
C27 C28 Cl3 Cl3A 17.7(11) . . . . ?
C28 Cl3 Cl3A C27 -11.4(7) . . . . ?
C29 C28 Cl3A Cl3 23.3(16) . . . . ?
C27 C28 Cl3A Cl3 -164.3(10) . . . . ?
C29 C28 Cl3A C27 -172.3(11) . . . . ?
Cl3 C28 Cl3A C27 164.3(10) . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
I1' C29' C30' C25' 177.4(14) . . . . ?
C28' C29' C30' Cl1A 179(2) . . . . ?
I1' C29' C30' Cl1A -4(2) . . . . ?
C28' C29' C30' Cl1' 178.7(17) . . . . ?
I1' C29' C30' Cl1' -3.9(17) . . . . ?
C29' C30' C25' C26' 0.0 . . . . ?
Cl1A C30' C25' C26' -179.1(15) . . . . ?
Cl1' C30' C25' C26' -178.7(17) . . . . ?
C29' C30' C25' C24 176(2) . . . . ?
Cl1A C30' C25' C24 -3.2(17) . . . . ?
Cl1' C30' C25' C24 -3(2) . . . . ?
C23 C24 C25' C30' -175(8) . . . . ?
C27 C24 C25' C30' 6(3) . . . . ?
C23 C24 C25' C26' 1(10) . . . . ?
C27 C24 C25' C26' -178(4) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C24 C25' C26' C27' -176.5(18) . . . . ?
C30' C25' C26' Cl2' -178.3(16) . . . . ?
C24 C25' C26' Cl2' 5.3(15) . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
Cl2' C26' C27' C28' 178.2(16) . . . . ?
C25' C26' C27' C22' 176(2) . . . . ?
Cl2' C26' C27' C22' -5(2) . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C22' C27' C28' C29' -176(2) . . . . ?
C26' C27' C28' Cl3' -174.7(17) . . . . ?
C22' C27' C28' Cl3' 9(2) . . . . ?
C30' C29' C28' C27' 0.0 . . . . ?
I1' C29' C28' C27' -177.5(14) . . . . ?
C30' C29' C28' Cl3' 174.8(17) . . . . ?
I1' C29' C28' Cl3' -2.7(14) . . . . ?
C25' C30' Cl1' Cl1A -1(4) . . . . ?
C29' C30' Cl1' Cl1A -180(3) . . . . ?
C25' C30' Cl1A Cl1' 179(3) . . . . ?
C29' C30' Cl1A Cl1' 0(4) . . . . ?
C27' C26' Cl2' Cl2' -113.6(13) . . . 2 ?
C25' C26' Cl2' Cl2' 64.6(15) . . . 2 ?

_refine_diff_density_max         2.850
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.216

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 986631'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_UP-C6Fc3Fc

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Cl2 Fe4'
_chemical_formula_sum            'C52 H36 Cl2 Fe4'
_chemical_formula_weight         955.11

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   12.8015(6)
_cell_length_b                   32.736(3)
_cell_length_c                   18.6516(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7816.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    109.9(2)
_cell_measurement_reflns_used    8447
_cell_measurement_theta_min      3.1460
_cell_measurement_theta_max      26.6500

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.46285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      109.9(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41618
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.873
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6835
_reflns_number_gt                5876
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012), SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012), CIFTAB (Sheldrick, 1997)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
The compound consists of rather small plates (0.02 mm height), thus the intensity of the
reflection intensity, also at high exposure times, is rather low. The cell was found 
with only 47 % of the overall reflections. Attempts to find a next component 
in wrong peaks still resulted in 46 % unindexed reflections, which is too low
for a treatment as a twinned crystal.
For the molecule, some anisotropic displacement ellipsoids of the cyclopentadienyls were 
rather elongated and hence the SIMU/ISOR restraints were applied (McArdle, 1995, Sheldrick,
 2008) which explains the number of restraints. Although, using the AFIX 66 command 
on the central 6-memberd Ring, on atoms C2, C3, C5 and C6, but also C7, C11, C31 and C44 a further EADP instruction was applied for an anisotropic refinement. Furthermore some reflections exhibiting an Error/esd greater 4 were omitted to improve the R1 and the wR2 values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+463.9750P] 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         6835
_refine_ls_number_parameters     487
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.1591
_refine_ls_wR_factor_ref         0.3215
_refine_ls_wR_factor_gt          0.3167
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.160
_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
C1 C 0.4931(7) -0.0711(2) 0.2010(5) 0.020(3) Uani 1 1 d G . . . .
C2 C 0.5595(7) -0.0625(2) 0.2580(4) 0.019(2) Uani 1 1 d G . . . .
C3 C 0.5854(6) -0.0223(3) 0.2738(4) 0.019(2) Uani 1 1 d G . . . .
C4 C 0.5450(7) 0.00938(19) 0.2327(5) 0.025(3) Uani 1 1 d G . . . .
C5 C 0.4786(7) 0.0008(2) 0.1756(4) 0.019(2) Uani 1 1 d G . . . .
C6 C 0.4526(6) -0.0394(3) 0.1598(4) 0.019(2) Uani 1 1 d G . . . .
C7 C 0.4715(11) -0.1153(4) 0.1822(7) 0.019(2) Uani 1 1 d . . . . .
C8 C 0.5448(13) -0.1487(5) 0.1947(9) 0.029(4) Uani 1 1 d . . . . .
H8 H 0.6133 -0.1464 0.2107 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4906(17) -0.1857(5) 0.1774(9) 0.039(4) Uani 1 1 d . . . . .
H9 H 0.5176 -0.2120 0.1810 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3894(15) -0.1754(5) 0.1540(11) 0.042(5) Uani 1 1 d . . . . .
H10 H 0.3399 -0.1937 0.1366 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3757(13) -0.1331(6) 0.1614(7) 0.031(3) Uani 1 1 d . . . . .
H11 H 0.3135 -0.1191 0.1538 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5363(13) -0.1132(5) 0.0070(9) 0.033(4) Uani 1 1 d . U . . .
H12 H 0.5410 -0.0849 0.0068 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6140(15) -0.1412(5) 0.0248(9) 0.037(4) Uani 1 1 d . U . . .
H13 H 0.6803 -0.1338 0.0403 0.044 Uiso 1 1 calc R U . . .
C14 C 0.582(2) -0.1804(8) 0.0171(14) 0.073(7) Uani 1 1 d . U . . .
H14 H 0.6211 -0.2041 0.0236 0.088 Uiso 1 1 calc R U . . .
C15 C 0.470(2) -0.1766(8) -0.0043(13) 0.068(7) Uani 1 1 d . U . . .
H15 H 0.4244 -0.1982 -0.0118 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4484(17) -0.1376(7) -0.0107(11) 0.051(5) Uani 1 1 d . U . . .
H16 H 0.3839 -0.1273 -0.0249 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5909(10) -0.0934(5) 0.3086(7) 0.021(3) Uani 1 1 d . . . . .
C18 C 0.6040(11) -0.1183(5) 0.3547(8) 0.021(3) Uani 1 1 d . . . . .
C19 C 0.6151(12) -0.1520(4) 0.4032(8) 0.024(3) Uani 1 1 d . U . . .
C20 C 0.6384(14) -0.1928(5) 0.3847(10) 0.038(4) Uani 1 1 d . U . . .
H20 H 0.6549 -0.2018 0.3388 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6331(15) -0.2172(6) 0.4447(10) 0.042(4) Uani 1 1 d . U . . .
H21 H 0.6463 -0.2451 0.4469 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6039(13) -0.1917(5) 0.5022(9) 0.035(4) Uani 1 1 d . U . . .
H22 H 0.5942 -0.2005 0.5491 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5918(11) -0.1519(5) 0.4797(8) 0.024(3) Uani 1 1 d . U . . .
H23 H 0.5725 -0.1296 0.5075 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3629(13) -0.1637(6) 0.3789(10) 0.037(4) Uani 1 1 d . U . . .
H24 H 0.3621 -0.1386 0.3553 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3824(14) -0.2013(5) 0.3495(9) 0.037(4) Uani 1 1 d . U . . .
H25 H 0.3935 -0.2057 0.3008 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3837(15) -0.2328(6) 0.4016(9) 0.040(4) Uani 1 1 d . U . . .
H26 H 0.3992 -0.2602 0.3943 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3561(16) -0.2132(7) 0.4689(11) 0.051(5) Uani 1 1 d . U . . .
H27 H 0.3480 -0.2258 0.5132 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3439(17) -0.1709(7) 0.4532(13) 0.060(6) Uani 1 1 d . U . . .
H28 H 0.3262 -0.1509 0.4865 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5712(11) 0.0513(4) 0.2505(7) 0.019(3) Uani 1 1 d . . . . .
C30 C 0.5843(11) 0.0877(5) 0.2638(7) 0.026(4) Uani 1 1 d . . . . .
C31 C 0.5997(11) 0.1298(4) 0.2783(7) 0.019(2) Uani 1 1 d . . . . .
C32 C 0.5812(13) 0.1498(5) 0.3459(7) 0.028(4) Uani 1 1 d . . . . .
H32 H 0.5612 0.1370 0.3883 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5983(15) 0.1915(5) 0.3373(10) 0.038(4) Uani 1 1 d . . . . .
H33 H 0.5904 0.2114 0.3724 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6304(13) 0.1983(5) 0.2639(10) 0.033(4) Uani 1 1 d . . . . .
H34 H 0.6497 0.2232 0.2441 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6273(17) 0.1597(5) 0.2271(10) 0.045(5) Uani 1 1 d . . . . .
H35 H 0.6410 0.1553 0.1788 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3554(14) 0.1423(6) 0.2365(9) 0.036(4) Uani 1 1 d . . . . .
H36 H 0.3530 0.1141 0.2308 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3305(14) 0.1628(7) 0.3028(10) 0.048(5) Uani 1 1 d . . . . .
H37 H 0.3082 0.1513 0.3458 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3480(16) 0.2039(6) 0.2872(11) 0.049(5) Uani 1 1 d . . . . .
H38 H 0.3400 0.2253 0.3197 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3797(17) 0.2085(7) 0.2144(12) 0.059(6) Uani 1 1 d . . . . .
H39 H 0.3955 0.2330 0.1916 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3829(13) 0.1687(6) 0.1828(8) 0.034(4) Uani 1 1 d . . . . .
H40 H 0.4000 0.1621 0.1357 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3843(10) -0.0459(5) 0.0982(7) 0.020(3) Uani 1 1 d . . . . .
C42 C 0.3300(11) -0.0473(5) 0.0470(8) 0.023(3) Uani 1 1 d . . . . .
C43 C 0.2601(12) -0.0515(5) -0.0137(8) 0.028(3) Uani 1 1 d . . . . .
C44 C 0.2976(13) -0.0533(5) -0.0863(7) 0.031(3) Uani 1 1 d . . . . .
H44 H 0.3665 -0.0516 -0.1018 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2041(13) -0.0583(5) -0.1308(9) 0.033(4) Uani 1 1 d . . . . .
H45 H 0.2020 -0.0597 -0.1806 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1189(14) -0.0606(6) -0.0845(10) 0.044(5) Uani 1 1 d . . . . .
H46 H 0.0502 -0.0648 -0.0989 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1513(12) -0.0557(6) -0.0123(9) 0.036(4) Uani 1 1 d . . . . .
H47 H 0.1087 -0.0553 0.0281 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2311(14) 0.0481(6) -0.0242(9) 0.038(4) Uani 1 1 d . . . . .
H48 H 0.2715 0.0512 0.0169 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2694(14) 0.0471(6) -0.0964(9) 0.039(4) Uani 1 1 d . . . . .
H49 H 0.3391 0.0496 -0.1100 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1845(14) 0.0419(5) -0.1432(8) 0.035(4) Uani 1 1 d . . . . .
H50 H 0.1879 0.0406 -0.1929 0.043 Uiso 1 1 calc R U . . .
C51 C 0.0903(12) 0.0389(6) -0.0998(9) 0.038(5) Uani 1 1 d . . . . .
H51 H 0.0229 0.0348 -0.1169 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1197(12) 0.0435(6) -0.0262(9) 0.033(4) Uani 1 1 d . . . . .
H52 H 0.0749 0.0435 0.0130 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6696(3) -0.01051(12) 0.34265(19) 0.0265(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4249(3) 0.04084(12) 0.1282(2) 0.0268(8) Uani 1 1 d . . . . .
Fe1 Fe 0.4898(2) -0.14909(7) 0.09051(12) 0.0300(6) Uani 1 1 d . U . . .
Fe2 Fe 0.49031(19) -0.18942(7) 0.42756(12) 0.0266(5) Uani 1 1 d . U . . .
Fe3 Fe 0.48277(17) 0.17214(7) 0.26839(12) 0.0254(5) Uani 1 1 d . . . . .
Fe4 Fe 0.19333(16) -0.00606(8) -0.07130(11) 0.0295(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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.514(16) . ?
C2 C3 1.3900 . ?
C2 C17 1.440(16) . ?
C3 C4 1.3900 . ?
C3 Cl1 1.720(7) . ?
C4 C5 1.3900 . ?
C4 C29 1.451(16) . ?
C5 C6 1.3900 . ?
C5 Cl2 1.724(7) . ?
C6 C41 1.459(14) . ?
C7 C11 1.41(2) . ?
C7 C8 1.46(2) . ?
C7 Fe1 2.051(14) . ?
C8 C9 1.43(2) . ?
C8 Fe1 2.067(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.41(3) . ?
C9 Fe1 2.016(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.40(2) . ?
C10 Fe1 1.95(2) . ?
C10 H10 0.9300 . ?
C11 Fe1 2.038(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 C16 1.42(3) . ?
C12 Fe1 2.039(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(3) . ?
C13 Fe1 2.023(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.49(4) . ?
C14 Fe1 2.08(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.32(3) . ?
C15 Fe1 2.00(2) . ?
C15 H15 0.9300 . ?
C16 Fe1 2.00(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.20(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.41(2) . ?
C19 C23 1.46(2) . ?
C19 Fe2 2.065(15) . ?
C20 C21 1.38(2) . ?
C20 Fe2 2.061(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(3) . ?
C21 Fe2 2.067(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(2) . ?
C22 Fe2 2.015(17) . ?
C22 H22 0.9300 . ?
C23 Fe2 2.034(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(3) . ?
C24 C28 1.43(3) . ?
C24 Fe2 2.049(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.42(2) . ?
C25 Fe2 2.045(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.45(3) . ?
C26 Fe2 2.027(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.42(3) . ?
C27 Fe2 2.038(19) . ?
C27 H27 0.9300 . ?
C28 Fe2 2.03(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.23(2) . ?
C30 C31 1.42(2) . ?
C31 C35 1.41(2) . ?
C31 C32 1.44(2) . ?
C31 Fe3 2.047(14) . ?
C32 C33 1.39(2) . ?
C32 Fe3 2.052(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.45(2) . ?
C33 Fe3 2.059(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.44(2) . ?
C34 Fe3 2.077(16) . ?
C34 H34 0.9300 . ?
C35 Fe3 2.04(2) . ?
C35 H35 0.9300 . ?
C36 C40 1.37(2) . ?
C36 C37 1.44(2) . ?
C36 Fe3 1.992(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.40(3) . ?
C37 Fe3 2.075(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.43(3) . ?
C38 Fe3 2.05(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.43(3) . ?
C39 Fe3 2.043(19) . ?
C39 H39 0.9300 . ?
C40 Fe3 2.048(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.18(2) . ?
C42 C43 1.45(2) . ?
C43 C47 1.40(2) . ?
C43 C44 1.44(2) . ?
C43 Fe4 2.024(16) . ?
C44 C45 1.47(2) . ?
C44 Fe4 2.061(18) . ?
C44 H44 0.9300 . ?
C45 C46 1.39(2) . ?
C45 Fe4 2.044(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.42(2) . ?
C46 Fe4 2.039(18) . ?
C46 H46 0.9300 . ?
C47 Fe4 2.034(19) . ?
C47 H47 0.9300 . ?
C48 C49 1.43(2) . ?
C48 C52 1.43(2) . ?
C48 Fe4 2.037(18) . ?
C48 H48 0.9300 . ?
C49 C50 1.40(2) . ?
C49 Fe4 2.050(18) . ?
C49 H49 0.9300 . ?
C50 C51 1.46(2) . ?
C50 Fe4 2.068(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.43(2) . ?
C51 Fe4 2.047(18) . ?
C51 H51 0.9300 . ?
C52 Fe4 2.056(18) . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 C7 118.8(7) . . ?
C6 C1 C7 121.1(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C17 122.0(8) . . ?
C3 C2 C17 117.3(8) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 Cl1 118.6(5) . . ?
C2 C3 Cl1 121.4(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C29 119.4(8) . . ?
C5 C4 C29 120.6(8) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Cl2 121.0(5) . . ?
C4 C5 Cl2 118.9(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C41 116.6(8) . . ?
C1 C6 C41 123.4(8) . . ?
C11 C7 C8 107.0(14) . . ?
C11 C7 C1 128.1(13) . . ?
C8 C7 C1 124.2(12) . . ?
C11 C7 Fe1 69.3(8) . . ?
C8 C7 Fe1 69.8(8) . . ?
C1 C7 Fe1 133.4(9) . . ?
C9 C8 C7 106.6(15) . . ?
C9 C8 Fe1 67.6(9) . . ?
C7 C8 Fe1 68.7(8) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
Fe1 C8 H8 128.6 . . ?
C10 C9 C8 108.3(15) . . ?
C10 C9 Fe1 66.7(11) . . ?
C8 C9 Fe1 71.4(10) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 127.6 . . ?
C11 C10 C9 108.7(14) . . ?
C11 C10 Fe1 72.9(10) . . ?
C9 C10 Fe1 71.8(11) . . ?
C11 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
Fe1 C10 H10 121.4 . . ?
C10 C11 C7 109.1(15) . . ?
C10 C11 Fe1 66.1(11) . . ?
C7 C11 Fe1 70.3(9) . . ?
C10 C11 H11 125.5 . . ?
C7 C11 H11 125.5 . . ?
Fe1 C11 H11 129.8 . . ?
C13 C12 C16 104.6(17) . . ?
C13 C12 Fe1 69.4(10) . . ?
C16 C12 Fe1 67.8(11) . . ?
C13 C12 H12 127.7 . . ?
C16 C12 H12 127.7 . . ?
Fe1 C12 H12 126.6 . . ?
C14 C13 C12 113(2) . . ?
C14 C13 Fe1 73.0(14) . . ?
C12 C13 Fe1 70.6(11) . . ?
C14 C13 H13 123.7 . . ?
C12 C13 H13 123.7 . . ?
Fe1 C13 H13 124.3 . . ?
C13 C14 C15 104(2) . . ?
C13 C14 Fe1 68.5(13) . . ?
C15 C14 Fe1 65.8(14) . . ?
C13 C14 H14 128.1 . . ?
C15 C14 H14 128.1 . . ?
Fe1 C14 H14 129.0 . . ?
C16 C15 C14 108(2) . . ?
C16 C15 Fe1 70.6(14) . . ?
C14 C15 Fe1 71.4(14) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe1 C15 H15 123.6 . . ?
C15 C16 C12 111(2) . . ?
C15 C16 Fe1 70.9(15) . . ?
C12 C16 Fe1 71.0(11) . . ?
C15 C16 H16 124.6 . . ?
C12 C16 H16 124.6 . . ?
Fe1 C16 H16 125.0 . . ?
C18 C17 C2 171.2(14) . . ?
C17 C18 C19 172.5(16) . . ?
C20 C19 C18 126.5(15) . . ?
C20 C19 C23 106.4(14) . . ?
C18 C19 C23 126.6(14) . . ?
C20 C19 Fe2 69.8(9) . . ?
C18 C19 Fe2 121.3(11) . . ?
C23 C19 Fe2 68.0(8) . . ?
C21 C20 C19 109.9(17) . . ?
C21 C20 Fe2 70.8(11) . . ?
C19 C20 Fe2 70.1(10) . . ?
C21 C20 H20 125.1 . . ?
C19 C20 H20 125.1 . . ?
Fe2 C20 H20 125.6 . . ?
C20 C21 C22 106.7(16) . . ?
C20 C21 Fe2 70.2(11) . . ?
C22 C21 Fe2 67.8(10) . . ?
C20 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
Fe2 C21 H21 126.8 . . ?
C23 C22 C21 111.0(15) . . ?
C23 C22 Fe2 70.9(9) . . ?
C21 C22 Fe2 71.8(11) . . ?
C23 C22 H22 124.5 . . ?
C21 C22 H22 124.5 . . ?
Fe2 C22 H22 124.4 . . ?
C22 C23 C19 106.0(14) . . ?
C22 C23 Fe2 69.4(9) . . ?
C19 C23 Fe2 70.3(8) . . ?
C22 C23 H23 127.0 . . ?
C19 C23 H23 127.0 . . ?
Fe2 C23 H23 124.9 . . ?
C25 C24 C28 105.6(17) . . ?
C25 C24 Fe2 70.3(11) . . ?
C28 C24 Fe2 68.7(12) . . ?
C25 C24 H24 127.2 . . ?
C28 C24 H24 127.2 . . ?
Fe2 C24 H24 125.5 . . ?
C24 C25 C26 112.4(17) . . ?
C24 C25 Fe2 70.6(11) . . ?
C26 C25 Fe2 69.0(10) . . ?
C24 C25 H25 123.8 . . ?
C26 C25 H25 123.8 . . ?
Fe2 C25 H25 128.4 . . ?
C25 C26 C27 105.7(17) . . ?
C25 C26 Fe2 70.3(10) . . ?
C27 C26 Fe2 69.5(11) . . ?
C25 C26 H26 127.1 . . ?
C27 C26 H26 127.1 . . ?
Fe2 C26 H26 124.6 . . ?
C28 C27 C26 106.1(18) . . ?
C28 C27 Fe2 69.1(12) . . ?
C26 C27 Fe2 68.7(11) . . ?
C28 C27 H27 126.9 . . ?
C26 C27 H27 126.9 . . ?
Fe2 C27 H27 126.9 . . ?
C27 C28 C24 110.1(19) . . ?
C27 C28 Fe2 69.9(12) . . ?
C24 C28 Fe2 70.3(12) . . ?
C27 C28 H28 125.0 . . ?
C24 C28 H28 125.0 . . ?
Fe2 C28 H28 126.4 . . ?
C30 C29 C4 174.1(14) . . ?
C29 C30 C31 179.4(15) . . ?
C35 C31 C30 125.5(14) . . ?
C35 C31 C32 108.6(14) . . ?
C30 C31 C32 125.8(13) . . ?
C35 C31 Fe3 69.8(10) . . ?
C30 C31 Fe3 122.6(10) . . ?
C32 C31 Fe3 69.6(8) . . ?
C33 C32 C31 108.5(14) . . ?
C33 C32 Fe3 70.5(10) . . ?
C31 C32 Fe3 69.2(8) . . ?
C33 C32 H32 125.7 . . ?
C31 C32 H32 125.7 . . ?
Fe3 C32 H32 126.2 . . ?
C32 C33 C34 107.8(15) . . ?
C32 C33 Fe3 70.0(10) . . ?
C34 C33 Fe3 70.2(10) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
Fe3 C33 H33 125.3 . . ?
C35 C34 C33 108.0(15) . . ?
C35 C34 Fe3 68.4(11) . . ?
C33 C34 Fe3 68.9(9) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe3 C34 H34 128.3 . . ?
C31 C35 C34 107.1(15) . . ?
C31 C35 Fe3 69.9(10) . . ?
C34 C35 Fe3 70.8(10) . . ?
C31 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
Fe3 C35 H35 124.5 . . ?
C40 C36 C37 113.0(17) . . ?
C40 C36 Fe3 72.5(11) . . ?
C37 C36 Fe3 72.4(11) . . ?
C40 C36 H36 123.5 . . ?
C37 C36 H36 123.5 . . ?
Fe3 C36 H36 123.2 . . ?
C38 C37 C36 103.6(18) . . ?
C38 C37 Fe3 69.1(12) . . ?
C36 C37 Fe3 66.2(10) . . ?
C38 C37 H37 128.2 . . ?
C36 C37 H37 128.2 . . ?
Fe3 C37 H37 128.0 . . ?
C37 C38 C39 110.3(18) . . ?
C37 C38 Fe3 71.3(11) . . ?
C39 C38 Fe3 69.5(12) . . ?
C37 C38 H38 124.9 . . ?
C39 C38 H38 124.9 . . ?
Fe3 C38 H38 125.9 . . ?
C38 C39 C40 107.7(18) . . ?
C38 C39 Fe3 69.7(11) . . ?
C40 C39 Fe3 69.7(10) . . ?
C38 C39 H39 126.2 . . ?
C40 C39 H39 126.2 . . ?
Fe3 C39 H39 126.0 . . ?
C36 C40 C39 105.4(15) . . ?
C36 C40 Fe3 68.0(9) . . ?
C39 C40 Fe3 69.3(10) . . ?
C36 C40 H40 127.3 . . ?
C39 C40 H40 127.3 . . ?
Fe3 C40 H40 127.0 . . ?
C42 C41 C6 173.8(16) . . ?
C41 C42 C43 176.1(18) . . ?
C47 C43 C44 110.1(14) . . ?
C47 C43 C42 127.6(15) . . ?
C44 C43 C42 122.3(14) . . ?
C47 C43 Fe4 70.2(10) . . ?
C44 C43 Fe4 70.8(10) . . ?
C42 C43 Fe4 127.3(12) . . ?
C43 C44 C45 105.4(13) . . ?
C43 C44 Fe4 68.0(9) . . ?
C45 C44 Fe4 68.5(9) . . ?
C43 C44 H44 127.3 . . ?
C45 C44 H44 127.3 . . ?
Fe4 C44 H44 127.7 . . ?
C46 C45 C44 107.1(14) . . ?
C46 C45 Fe4 69.8(10) . . ?
C44 C45 Fe4 69.7(9) . . ?
C46 C45 H45 126.5 . . ?
C44 C45 H45 126.5 . . ?
Fe4 C45 H45 125.6 . . ?
C45 C46 C47 110.7(15) . . ?
C45 C46 Fe4 70.2(10) . . ?
C47 C46 Fe4 69.4(10) . . ?
C45 C46 H46 124.7 . . ?
C47 C46 H46 124.7 . . ?
Fe4 C46 H46 127.3 . . ?
C43 C47 C46 106.6(15) . . ?
C43 C47 Fe4 69.4(10) . . ?
C46 C47 Fe4 69.8(11) . . ?
C43 C47 H47 126.7 . . ?
C46 C47 H47 126.7 . . ?
Fe4 C47 H47 125.6 . . ?
C49 C48 C52 108.3(15) . . ?
C49 C48 Fe4 69.9(10) . . ?
C52 C48 Fe4 70.2(11) . . ?
C49 C48 H48 125.9 . . ?
C52 C48 H48 125.9 . . ?
Fe4 C48 H48 125.6 . . ?
C50 C49 C48 108.8(16) . . ?
C50 C49 Fe4 70.8(10) . . ?
C48 C49 Fe4 69.0(11) . . ?
C50 C49 H49 125.6 . . ?
C48 C49 H49 125.6 . . ?
Fe4 C49 H49 126.2 . . ?
C49 C50 C51 107.7(14) . . ?
C49 C50 Fe4 69.3(10) . . ?
C51 C50 Fe4 68.5(10) . . ?
C49 C50 H50 126.1 . . ?
C51 C50 H50 126.1 . . ?
Fe4 C50 H50 127.5 . . ?
C52 C51 C50 107.9(14) . . ?
C52 C51 Fe4 69.9(10) . . ?
C50 C51 Fe4 70.1(9) . . ?
C52 C51 H51 126.0 . . ?
C50 C51 H51 126.0 . . ?
Fe4 C51 H51 125.6 . . ?
C51 C52 C48 107.3(15) . . ?
C51 C52 Fe4 69.3(11) . . ?
C48 C52 Fe4 68.8(10) . . ?
C51 C52 H52 126.3 . . ?
C48 C52 H52 126.3 . . ?
Fe4 C52 H52 127.2 . . ?
C10 Fe1 C16 118.9(8) . . ?
C10 Fe1 C15 104.8(9) . . ?
C16 Fe1 C15 38.4(9) . . ?
C10 Fe1 C9 41.5(8) . . ?
C16 Fe1 C9 150.9(8) . . ?
C15 Fe1 C9 116.3(9) . . ?
C10 Fe1 C13 160.5(7) . . ?
C16 Fe1 C13 67.2(8) . . ?
C15 Fe1 C13 67.6(9) . . ?
C9 Fe1 C13 124.0(8) . . ?
C10 Fe1 C11 41.1(7) . . ?
C16 Fe1 C11 112.0(8) . . ?
C15 Fe1 C11 126.9(9) . . ?
C9 Fe1 C11 68.5(7) . . ?
C13 Fe1 C11 157.4(7) . . ?
C10 Fe1 C12 155.7(7) . . ?
C16 Fe1 C12 41.1(7) . . ?
C15 Fe1 C12 67.7(9) . . ?
C9 Fe1 C12 162.7(8) . . ?
C13 Fe1 C12 40.1(7) . . ?
C11 Fe1 C12 123.9(7) . . ?
C10 Fe1 C7 69.9(6) . . ?
C16 Fe1 C7 131.0(7) . . ?
C15 Fe1 C7 165.1(9) . . ?
C9 Fe1 C7 69.5(6) . . ?
C13 Fe1 C7 121.7(7) . . ?
C11 Fe1 C7 40.4(6) . . ?
C12 Fe1 C7 111.1(6) . . ?
C10 Fe1 C8 69.9(7) . . ?
C16 Fe1 C8 168.0(8) . . ?
C15 Fe1 C8 151.2(9) . . ?
C9 Fe1 C8 41.1(6) . . ?
C13 Fe1 C8 107.5(7) . . ?
C11 Fe1 C8 68.4(6) . . ?
C12 Fe1 C8 127.9(7) . . ?
C7 Fe1 C8 41.5(6) . . ?
C10 Fe1 C14 123.9(9) . . ?
C16 Fe1 C14 67.8(10) . . ?
C15 Fe1 C14 42.8(10) . . ?
C9 Fe1 C14 103.5(9) . . ?
C13 Fe1 C14 38.5(9) . . ?
C11 Fe1 C14 163.9(9) . . ?
C12 Fe1 C14 67.3(9) . . ?
C7 Fe1 C14 151.7(9) . . ?
C8 Fe1 C14 115.4(9) . . ?
C22 Fe2 C26 128.7(7) . . ?
C22 Fe2 C28 121.0(8) . . ?
C26 Fe2 C28 69.1(9) . . ?
C22 Fe2 C23 39.7(6) . . ?
C26 Fe2 C23 165.0(7) . . ?
C28 Fe2 C23 107.3(8) . . ?
C22 Fe2 C27 109.5(8) . . ?
C26 Fe2 C27 41.9(8) . . ?
C28 Fe2 C27 41.0(9) . . ?
C23 Fe2 C27 126.0(8) . . ?
C22 Fe2 C25 166.6(7) . . ?
C26 Fe2 C25 40.7(7) . . ?
C28 Fe2 C25 66.4(8) . . ?
C23 Fe2 C25 152.5(6) . . ?
C27 Fe2 C25 68.1(8) . . ?
C22 Fe2 C24 153.6(7) . . ?
C26 Fe2 C24 69.3(7) . . ?
C28 Fe2 C24 41.0(8) . . ?
C23 Fe2 C24 118.2(7) . . ?
C27 Fe2 C24 69.7(8) . . ?
C25 Fe2 C24 39.2(7) . . ?
C22 Fe2 C20 66.6(7) . . ?
C26 Fe2 C20 119.3(8) . . ?
C28 Fe2 C20 163.4(9) . . ?
C23 Fe2 C20 68.3(7) . . ?
C27 Fe2 C20 154.4(8) . . ?
C25 Fe2 C20 109.6(8) . . ?
C24 Fe2 C20 125.6(7) . . ?
C22 Fe2 C19 67.4(7) . . ?
C26 Fe2 C19 152.1(7) . . ?
C28 Fe2 C19 126.2(8) . . ?
C23 Fe2 C19 41.7(6) . . ?
C27 Fe2 C19 164.3(8) . . ?
C25 Fe2 C19 118.6(6) . . ?
C24 Fe2 C19 105.9(6) . . ?
C20 Fe2 C19 40.0(6) . . ?
C22 Fe2 C21 40.4(7) . . ?
C26 Fe2 C21 108.9(8) . . ?
C28 Fe2 C21 155.9(9) . . ?
C23 Fe2 C21 68.1(7) . . ?
C27 Fe2 C21 121.3(8) . . ?
C25 Fe2 C21 128.6(8) . . ?
C24 Fe2 C21 162.6(7) . . ?
C20 Fe2 C21 39.0(7) . . ?
C19 Fe2 C21 67.1(7) . . ?
C36 Fe3 C39 67.1(8) . . ?
C36 Fe3 C35 122.1(7) . . ?
C39 Fe3 C35 121.0(8) . . ?
C36 Fe3 C38 67.0(7) . . ?
C39 Fe3 C38 40.8(9) . . ?
C35 Fe3 C38 158.3(8) . . ?
C36 Fe3 C31 107.1(6) . . ?
C39 Fe3 C31 155.6(8) . . ?
C35 Fe3 C31 40.3(6) . . ?
C38 Fe3 C31 161.0(8) . . ?
C36 Fe3 C40 39.6(7) . . ?
C39 Fe3 C40 41.0(8) . . ?
C35 Fe3 C40 105.1(7) . . ?
C38 Fe3 C40 68.6(7) . . ?
C31 Fe3 C40 119.3(6) . . ?
C36 Fe3 C32 122.6(7) . . ?
C39 Fe3 C32 162.0(9) . . ?
C35 Fe3 C32 68.8(7) . . ?
C38 Fe3 C32 125.3(7) . . ?
C31 Fe3 C32 41.2(6) . . ?
C40 Fe3 C32 155.9(7) . . ?
C36 Fe3 C33 157.7(7) . . ?
C39 Fe3 C33 126.3(9) . . ?
C35 Fe3 C33 69.3(8) . . ?
C38 Fe3 C33 110.0(7) . . ?
C31 Fe3 C33 68.1(6) . . ?
C40 Fe3 C33 162.1(7) . . ?
C32 Fe3 C33 39.5(7) . . ?
C36 Fe3 C37 41.5(7) . . ?
C39 Fe3 C37 68.4(9) . . ?
C35 Fe3 C37 159.6(8) . . ?
C38 Fe3 C37 39.6(8) . . ?
C31 Fe3 C37 124.0(7) . . ?
C40 Fe3 C37 69.3(7) . . ?
C32 Fe3 C37 107.8(7) . . ?
C33 Fe3 C37 121.8(7) . . ?
C36 Fe3 C34 159.3(7) . . ?
C39 Fe3 C34 109.1(8) . . ?
C35 Fe3 C34 40.8(7) . . ?
C38 Fe3 C34 124.4(7) . . ?
C31 Fe3 C34 67.5(6) . . ?
C40 Fe3 C34 124.0(7) . . ?
C32 Fe3 C34 67.4(7) . . ?
C33 Fe3 C34 40.9(7) . . ?
C37 Fe3 C34 158.2(7) . . ?
C43 Fe4 C47 40.3(6) . . ?
C43 Fe4 C48 108.1(7) . . ?
C47 Fe4 C48 121.6(7) . . ?
C43 Fe4 C46 67.6(7) . . ?
C47 Fe4 C46 40.8(7) . . ?
C48 Fe4 C46 157.7(7) . . ?
C43 Fe4 C45 69.2(7) . . ?
C47 Fe4 C45 69.1(7) . . ?
C48 Fe4 C45 161.2(7) . . ?
C46 Fe4 C45 39.9(7) . . ?
C43 Fe4 C51 159.8(6) . . ?
C47 Fe4 C51 123.0(7) . . ?
C48 Fe4 C51 68.8(7) . . ?
C46 Fe4 C51 107.3(8) . . ?
C45 Fe4 C51 120.3(7) . . ?
C43 Fe4 C49 123.0(7) . . ?
C47 Fe4 C49 158.0(6) . . ?
C48 Fe4 C49 41.1(7) . . ?
C46 Fe4 C49 159.9(7) . . ?
C45 Fe4 C49 123.7(7) . . ?
C51 Fe4 C49 68.6(7) . . ?
C43 Fe4 C52 123.8(6) . . ?
C47 Fe4 C52 106.7(7) . . ?
C48 Fe4 C52 41.0(6) . . ?
C46 Fe4 C52 121.7(7) . . ?
C45 Fe4 C52 156.0(6) . . ?
C51 Fe4 C52 40.8(6) . . ?
C49 Fe4 C52 68.9(7) . . ?
C43 Fe4 C44 41.2(6) . . ?
C47 Fe4 C44 69.3(7) . . ?
C48 Fe4 C44 123.9(7) . . ?
C46 Fe4 C44 68.2(7) . . ?
C45 Fe4 C44 41.8(6) . . ?
C51 Fe4 C44 157.1(6) . . ?
C49 Fe4 C44 107.4(7) . . ?
C52 Fe4 C44 160.8(6) . . ?
C43 Fe4 C50 157.7(7) . . ?
C47 Fe4 C50 160.5(7) . . ?
C48 Fe4 C50 68.4(7) . . ?
C46 Fe4 C50 124.2(8) . . ?
C45 Fe4 C50 106.7(7) . . ?
C51 Fe4 C50 41.4(6) . . ?
C49 Fe4 C50 39.9(7) . . ?
C52 Fe4 C50 69.0(7) . . ?
C44 Fe4 C50 121.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 176.4(10) . . . . ?
C6 C1 C2 C17 170.5(10) . . . . ?
C7 C1 C2 C17 -13.1(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C17 C2 C3 C4 -170.9(10) . . . . ?
C1 C2 C3 Cl1 -178.5(7) . . . . ?
C17 C2 C3 Cl1 10.5(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
Cl1 C3 C4 C5 178.6(7) . . . . ?
C2 C3 C4 C29 178.9(10) . . . . ?
Cl1 C3 C4 C29 -2.5(9) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C29 C4 C5 C6 -178.9(10) . . . . ?
C3 C4 C5 Cl2 177.0(7) . . . . ?
C29 C4 C5 Cl2 -1.9(9) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
Cl2 C5 C6 C1 -177.0(7) . . . . ?
C4 C5 C6 C41 -178.8(9) . . . . ?
Cl2 C5 C6 C41 4.3(9) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 -176.3(10) . . . . ?
C2 C1 C6 C41 178.7(10) . . . . ?
C7 C1 C6 C41 2.4(11) . . . . ?
C2 C1 C7 C11 139.9(12) . . . . ?
C6 C1 C7 C11 -43.7(17) . . . . ?
C2 C1 C7 C8 -29.1(16) . . . . ?
C6 C1 C7 C8 147.3(11) . . . . ?
C2 C1 C7 Fe1 -123.0(10) . . . . ?
C6 C1 C7 Fe1 53.4(15) . . . . ?
C11 C7 C8 C9 2.6(16) . . . . ?
C1 C7 C8 C9 173.6(12) . . . . ?
Fe1 C7 C8 C9 -57.0(11) . . . . ?
C11 C7 C8 Fe1 59.6(10) . . . . ?
C1 C7 C8 Fe1 -129.4(12) . . . . ?
C7 C8 C9 C10 1.1(19) . . . . ?
Fe1 C8 C9 C10 -56.6(13) . . . . ?
C7 C8 C9 Fe1 57.7(10) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
Fe1 C9 C10 C11 -63.9(13) . . . . ?
C8 C9 C10 Fe1 59.4(12) . . . . ?
C9 C10 C11 C7 6(2) . . . . ?
Fe1 C10 C11 C7 -57.0(11) . . . . ?
C9 C10 C11 Fe1 63.3(14) . . . . ?
C8 C7 C11 C10 -5.4(17) . . . . ?
C1 C7 C11 C10 -175.9(14) . . . . ?
Fe1 C7 C11 C10 54.5(12) . . . . ?
C8 C7 C11 Fe1 -60.0(10) . . . . ?
C1 C7 C11 Fe1 129.6(13) . . . . ?
C16 C12 C13 C14 2(2) . . . . ?
Fe1 C12 C13 C14 61.2(16) . . . . ?
C16 C12 C13 Fe1 -59.0(12) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
Fe1 C13 C14 C15 56.6(16) . . . . ?
C12 C13 C14 Fe1 -59.8(14) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
Fe1 C14 C15 C16 61.5(17) . . . . ?
C13 C14 C15 Fe1 -58.4(15) . . . . ?
C14 C15 C16 C12 -2(3) . . . . ?
Fe1 C15 C16 C12 60.1(15) . . . . ?
C14 C15 C16 Fe1 -62.0(17) . . . . ?
C13 C12 C16 C15 0(2) . . . . ?
Fe1 C12 C16 C15 -60.0(17) . . . . ?
C13 C12 C16 Fe1 60.0(12) . . . . ?
C18 C19 C20 C21 -174.4(16) . . . . ?
C23 C19 C20 C21 -1(2) . . . . ?
Fe2 C19 C20 C21 -59.8(13) . . . . ?
C18 C19 C20 Fe2 -114.6(16) . . . . ?
C23 C19 C20 Fe2 58.4(10) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
Fe2 C20 C21 C22 -58.2(13) . . . . ?
C19 C20 C21 Fe2 59.4(13) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
Fe2 C21 C22 C23 -60.3(12) . . . . ?
C20 C21 C22 Fe2 59.8(13) . . . . ?
C21 C22 C23 C19 -0.3(19) . . . . ?
Fe2 C22 C23 C19 -61.2(10) . . . . ?
C21 C22 C23 Fe2 60.8(13) . . . . ?
C20 C19 C23 C22 1.0(18) . . . . ?
C18 C19 C23 C22 174.0(15) . . . . ?
Fe2 C19 C23 C22 60.6(11) . . . . ?
C20 C19 C23 Fe2 -59.6(11) . . . . ?
C18 C19 C23 Fe2 113.4(16) . . . . ?
C28 C24 C25 C26 -4(2) . . . . ?
Fe2 C24 C25 C26 56.2(14) . . . . ?
C28 C24 C25 Fe2 -59.9(13) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
Fe2 C25 C26 C27 60.9(13) . . . . ?
C24 C25 C26 Fe2 -57.0(14) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
Fe2 C26 C27 C28 59.2(14) . . . . ?
C25 C26 C27 Fe2 -61.4(13) . . . . ?
C26 C27 C28 C24 0(2) . . . . ?
Fe2 C27 C28 C24 59.0(15) . . . . ?
C26 C27 C28 Fe2 -58.9(13) . . . . ?
C25 C24 C28 C27 2(2) . . . . ?
Fe2 C24 C28 C27 -58.8(15) . . . . ?
C25 C24 C28 Fe2 60.9(13) . . . . ?
C35 C31 C32 C33 -0.6(19) . . . . ?
C30 C31 C32 C33 -175.9(15) . . . . ?
Fe3 C31 C32 C33 -59.7(12) . . . . ?
C35 C31 C32 Fe3 59.1(12) . . . . ?
C30 C31 C32 Fe3 -116.2(14) . . . . ?
C31 C32 C33 C34 -1.4(19) . . . . ?
Fe3 C32 C33 C34 -60.3(12) . . . . ?
C31 C32 C33 Fe3 58.9(11) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
Fe3 C33 C34 C35 -57.3(13) . . . . ?
C32 C33 C34 Fe3 60.2(12) . . . . ?
C30 C31 C35 C34 177.7(15) . . . . ?
C32 C31 C35 C34 2(2) . . . . ?
Fe3 C31 C35 C34 61.4(13) . . . . ?
C30 C31 C35 Fe3 116.3(15) . . . . ?
C32 C31 C35 Fe3 -59.0(11) . . . . ?
C33 C34 C35 C31 -3(2) . . . . ?
Fe3 C34 C35 C31 -60.8(13) . . . . ?
C33 C34 C35 Fe3 57.6(12) . . . . ?
C40 C36 C37 C38 -2(2) . . . . ?
Fe3 C36 C37 C38 59.4(13) . . . . ?
C40 C36 C37 Fe3 -61.4(14) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
Fe3 C37 C38 C39 58.8(15) . . . . ?
C36 C37 C38 Fe3 -57.5(12) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
Fe3 C38 C39 C40 59.6(13) . . . . ?
C37 C38 C39 Fe3 -59.9(14) . . . . ?
C37 C36 C40 C39 2(2) . . . . ?
Fe3 C36 C40 C39 -59.5(13) . . . . ?
C37 C36 C40 Fe3 61.3(13) . . . . ?
C38 C39 C40 C36 -1(2) . . . . ?
Fe3 C39 C40 C36 58.6(12) . . . . ?
C38 C39 C40 Fe3 -59.6(13) . . . . ?
C47 C43 C44 C45 1(2) . . . . ?
C42 C43 C44 C45 178.8(16) . . . . ?
Fe4 C43 C44 C45 -58.5(12) . . . . ?
C47 C43 C44 Fe4 59.3(13) . . . . ?
C42 C43 C44 Fe4 -122.6(16) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
Fe4 C44 C45 C46 -60.1(13) . . . . ?
C43 C44 C45 Fe4 58.2(12) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
Fe4 C45 C46 C47 -57.7(14) . . . . ?
C44 C45 C46 Fe4 60.0(12) . . . . ?
C44 C43 C47 C46 1(2) . . . . ?
C42 C43 C47 C46 -177.3(17) . . . . ?
Fe4 C43 C47 C46 60.3(14) . . . . ?
C44 C43 C47 Fe4 -59.7(13) . . . . ?
C42 C43 C47 Fe4 122.4(18) . . . . ?
C45 C46 C47 C43 -2(2) . . . . ?
Fe4 C46 C47 C43 -60.0(13) . . . . ?
C45 C46 C47 Fe4 58.1(14) . . . . ?
C52 C48 C49 C50 0(2) . . . . ?
Fe4 C48 C49 C50 59.8(13) . . . . ?
C52 C48 C49 Fe4 -60.0(14) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
Fe4 C49 C50 C51 57.9(13) . . . . ?
C48 C49 C50 Fe4 -58.7(13) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
Fe4 C50 C51 C52 59.9(13) . . . . ?
C49 C50 C51 Fe4 -58.4(13) . . . . ?
C50 C51 C52 C48 -2(2) . . . . ?
Fe4 C51 C52 C48 58.4(13) . . . . ?
C50 C51 C52 Fe4 -60.0(13) . . . . ?
C49 C48 C52 C51 1(2) . . . . ?
Fe4 C48 C52 C51 -58.7(14) . . . . ?
C49 C48 C52 Fe4 59.8(13) . . . . ?

_refine_diff_density_max         1.893
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.220

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1009947'
