# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FcVFc_I3_2
_database_code_depnum_ccdc_archive 'CCDC 987989'
_audit_update_record             
;
2014-02-20 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H26 Fe2 I3 O2'
_chemical_formula_moiety         'C28 H26 Fe2 O2 +,  I3 -'
_chemical_formula_weight         886.92
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.36558(19)
_cell_length_b                   27.5580(5)
_cell_length_c                   10.61742(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.2398(7)
_cell_angle_gamma                90.0000
_cell_volume                     2807.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38376
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684.00
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.957

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            48209
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6433
_reflns_number_gt                5861
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0389
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6433
_refine_ls_number_parameters     390
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0175P)²+1.1631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.825534(13) 0.016737(5) 0.374471(13) 0.02108(4) Uani 1.0 4 d . . .
I2 I 0.585150(13) 0.068565(4) 0.180333(13) 0.01756(4) Uani 1.0 4 d . . .
I3 I 0.352984(14) 0.123620(5) -0.008551(13) 0.02372(4) Uani 1.0 4 d . . .
Fe1 Fe 0.49316(3) 0.285404(9) 0.72033(3) 0.01224(6) Uani 1.0 4 d . . .
Fe2 Fe 0.70415(3) 0.054090(10) 0.78037(3) 0.01528(6) Uani 1.0 4 d . . .
O1 O 1.08108(13) 0.16948(5) 0.63590(14) 0.0188(3) Uani 1.0 4 d . . .
O2 O 1.06789(14) 0.25484(5) 0.72925(14) 0.0189(3) Uani 1.0 4 d . . .
C1 C 1.1098(2) 0.11983(7) 0.6183(2) 0.0189(4) Uani 1.0 4 d . . .
C2 C 0.96297(18) 0.17914(7) 0.65866(18) 0.0145(4) Uani 1.0 4 d . . .
C3 C 0.85582(19) 0.14685(7) 0.64059(18) 0.0144(4) Uani 1.0 4 d . . .
C4 C 0.73972(18) 0.15982(7) 0.67204(18) 0.0131(4) Uani 1.0 4 d . . .
C5 C 0.64105(19) 0.12134(6) 0.67190(18) 0.0134(4) Uani 1.0 4 d . . .
C6 C 0.57738(19) 0.11507(7) 0.76941(19) 0.0141(4) Uani 1.0 4 d . . .
C7 C 0.4976(2) 0.07182(7) 0.7383(2) 0.0179(4) Uani 1.0 4 d . . .
C8 C 0.5123(2) 0.05022(7) 0.6229(2) 0.0195(4) Uani 1.0 4 d . . .
C9 C 0.6020(2) 0.08030(7) 0.5833(2) 0.0171(4) Uani 1.0 4 d . . .
C10 C 0.9228(3) 0.05218(8) 0.8891(3) 0.0269(5) Uani 1.0 4 d . . .
C11 C 0.8547(3) 0.04741(8) 0.9808(3) 0.0237(5) Uani 1.0 4 d . . .
C12 C 0.7685(3) 0.00555(7) 0.9428(3) 0.0228(5) Uani 1.0 4 d . . .
C13 C 0.7841(3) -0.01518(8) 0.8272(3) 0.0258(5) Uani 1.0 4 d . . .
C14 C 0.8798(3) 0.01401(8) 0.7939(3) 0.0274(5) Uani 1.0 4 d . . .
C15 C 1.0862(3) 0.29563(7) 0.8170(3) 0.0234(5) Uani 1.0 4 d . . .
C16 C 0.95460(19) 0.22622(7) 0.70748(19) 0.0144(4) Uani 1.0 4 d . . .
C17 C 0.83642(19) 0.24024(7) 0.72954(18) 0.0147(4) Uani 1.0 4 d . . .
C18 C 0.72763(18) 0.20748(7) 0.71269(18) 0.0127(4) Uani 1.0 4 d . . .
C19 C 0.60610(18) 0.22217(6) 0.74493(18) 0.0125(4) Uani 1.0 4 d . . .
C20 C 0.46270(19) 0.21407(7) 0.6624(2) 0.0144(4) Uani 1.0 4 d . . .
C21 C 0.3810(2) 0.22652(7) 0.7392(2) 0.0172(4) Uani 1.0 4 d . . .
C22 C 0.4730(2) 0.24260(7) 0.8687(2) 0.0178(4) Uani 1.0 4 d . . .
C23 C 0.6117(2) 0.24048(7) 0.87335(19) 0.0151(4) Uani 1.0 4 d . . .
C24 C 0.5736(3) 0.33912(7) 0.6381(3) 0.0235(5) Uani 1.0 4 d . . .
C25 C 0.4355(3) 0.32803(7) 0.5502(2) 0.0221(5) Uani 1.0 4 d . . .
C26 C 0.3465(2) 0.33636(7) 0.6222(2) 0.0204(4) Uani 1.0 4 d . . .
C27 C 0.4307(2) 0.35265(7) 0.7550(2) 0.0204(4) Uani 1.0 4 d . . .
C28 C 0.5709(3) 0.35435(7) 0.7649(3) 0.0224(5) Uani 1.0 4 d . . .
H1A H 1.1081 0.1008 0.6955 0.0227 Uiso 1.0 4 calc R . .
H1B H 1.2021 0.1172 0.6133 0.0227 Uiso 1.0 4 calc R . .
H1C H 1.0390 0.1074 0.5339 0.0227 Uiso 1.0 4 calc R . .
H3 H 0.8602 0.1153 0.6063 0.0172 Uiso 1.0 4 calc R . .
H6 H 0.5870 0.1345 0.8377 0.0068 Uiso 1.0 4 calc R . .
H7 H 0.4497 0.0581 0.7880 0.0226 Uiso 1.0 4 calc R . .
H8 H 0.4707 0.0203 0.5824 0.0172 Uiso 1.0 4 calc R . .
H9 H 0.6273 0.0745 0.5111 0.0215 Uiso 1.0 4 calc R . .
H10 H 0.9801 0.0781 0.8851 0.0371 Uiso 1.0 4 calc R . .
H11 H 0.8601 0.0680 1.0486 0.0247 Uiso 1.0 4 calc R . .
H12 H 0.7116 -0.0051 0.9889 0.0280 Uiso 1.0 4 calc R . .
H13 H 0.7452 -0.0422 0.7834 0.0234 Uiso 1.0 4 calc R . .
H14 H 0.9075 0.0090 0.7196 0.0318 Uiso 1.0 4 calc R . .
H15A H 1.0805 0.2851 0.9029 0.0281 Uiso 1.0 4 calc R . .
H15B H 1.0130 0.3196 0.7732 0.0281 Uiso 1.0 4 calc R . .
H15C H 1.1777 0.3103 0.8353 0.0281 Uiso 1.0 4 calc R . .
H17 H 0.8290 0.2727 0.7566 0.0176 Uiso 1.0 4 calc R . .
H20 H 0.4299 0.2024 0.5737 0.0143 Uiso 1.0 4 calc R . .
H21 H 0.2872 0.2243 0.7118 0.0173 Uiso 1.0 4 calc R . .
H22 H 0.4493 0.2535 0.9380 0.0117 Uiso 1.0 4 calc R . .
H23 H 0.6914 0.2487 0.9475 0.0143 Uiso 1.0 4 calc R . .
H24 H 0.6554 0.3364 0.6202 0.0304 Uiso 1.0 4 calc R . .
H25 H 0.4077 0.3165 0.4603 0.0228 Uiso 1.0 4 calc R . .
H26 H 0.2475 0.3316 0.5863 0.0215 Uiso 1.0 4 calc R . .
H27 H 0.3987 0.3608 0.8279 0.0340 Uiso 1.0 4 calc R . .
H28 H 0.6487 0.3635 0.8411 0.0327 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 I2 2.93420(17) yes . .
I2 I3 2.90894(17) yes . .
Fe1 C19 2.0601(18) yes . .
Fe1 C20 2.048(2) yes . .
Fe1 C21 2.050(2) yes . .
Fe1 C22 2.041(3) yes . .
Fe1 C23 2.0422(18) yes . .
Fe1 C24 2.049(3) yes . .
Fe1 C25 2.046(2) yes . .
Fe1 C26 2.0421(19) yes . .
Fe1 C27 2.042(2) yes . .
Fe1 C28 2.048(2) yes . .
Fe2 C5 2.1491(17) yes . .
Fe2 C6 2.109(2) yes . .
Fe2 C7 2.073(2) yes . .
Fe2 C8 2.0607(17) yes . .
Fe2 C9 2.0845(19) yes . .
Fe2 C10 2.120(2) yes . .
Fe2 C11 2.1177(19) yes . .
Fe2 C12 2.083(2) yes . .
Fe2 C13 2.066(3) yes . .
Fe2 C14 2.088(3) yes . .
O1 C1 1.428(3) yes . .
O1 C2 1.361(3) yes . .
O2 C15 1.426(3) yes . .
O2 C16 1.360(3) yes . .
C2 C3 1.379(3) yes . .
C2 C16 1.412(3) yes . .
C3 C4 1.411(3) yes . .
C4 C5 1.473(3) yes . .
C4 C18 1.403(3) yes . .
C5 C6 1.433(4) yes . .
C5 C9 1.428(3) yes . .
C6 C7 1.417(3) yes . .
C7 C8 1.422(4) yes . .
C8 C9 1.423(4) yes . .
C10 C11 1.409(4) yes . .
C10 C14 1.410(4) yes . .
C11 C12 1.421(3) yes . .
C12 C13 1.418(4) yes . .
C13 C14 1.422(4) yes . .
C16 C17 1.386(3) yes . .
C17 C18 1.402(3) yes . .
C18 C19 1.481(3) yes . .
C19 C20 1.429(3) yes . .
C19 C23 1.434(3) yes . .
C20 C21 1.422(4) yes . .
C21 C22 1.416(3) yes . .
C22 C23 1.421(3) yes . .
C24 C25 1.415(3) yes . .
C24 C28 1.420(4) yes . .
C25 C26 1.423(4) yes . .
C26 C27 1.422(3) yes . .
C27 C28 1.418(4) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C3 H3 0.950 no . .
C6 H6 0.877 no . .
C7 H7 0.931 no . .
C8 H8 0.954 no . .
C9 H9 0.913 no . .
C10 H10 0.940 no . .
C11 H11 0.902 no . .
C12 H12 0.944 no . .
C13 H13 0.889 no . .
C14 H14 0.946 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17 0.950 no . .
C20 H20 0.930 no . .
C21 H21 0.906 no . .
C22 H22 0.911 no . .
C23 H23 0.928 no . .
C24 H24 0.940 no . .
C25 H25 0.941 no . .
C26 H26 0.959 no . .
C27 H27 0.977 no . .
C28 H28 0.936 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 I2 I3 177.676(6) yes . . .
C19 Fe1 C20 40.70(7) yes . . .
C19 Fe1 C21 68.54(8) yes . . .
C19 Fe1 C22 68.44(9) yes . . .
C19 Fe1 C23 40.93(8) yes . . .
C19 Fe1 C24 111.21(9) yes . . .
C19 Fe1 C25 124.03(9) yes . . .
C19 Fe1 C26 157.52(8) yes . . .
C19 Fe1 C27 161.55(7) yes . . .
C19 Fe1 C28 126.90(8) yes . . .
C20 Fe1 C21 40.62(10) yes . . .
C20 Fe1 C22 68.16(9) yes . . .
C20 Fe1 C23 68.60(8) yes . . .
C20 Fe1 C24 127.35(10) yes . . .
C20 Fe1 C25 108.99(8) yes . . .
C20 Fe1 C26 120.42(7) yes . . .
C20 Fe1 C27 154.39(9) yes . . .
C20 Fe1 C28 164.18(10) yes . . .
C21 Fe1 C22 40.49(8) yes . . .
C21 Fe1 C23 68.59(8) yes . . .
C21 Fe1 C24 161.95(8) yes . . .
C21 Fe1 C25 123.65(8) yes . . .
C21 Fe1 C26 104.71(8) yes . . .
C21 Fe1 C27 118.06(10) yes . . .
C21 Fe1 C28 154.16(11) yes . . .
C22 Fe1 C23 40.72(9) yes . . .
C22 Fe1 C24 157.41(8) yes . . .
C22 Fe1 C25 158.85(9) yes . . .
C22 Fe1 C26 121.15(10) yes . . .
C22 Fe1 C27 104.66(10) yes . . .
C22 Fe1 C28 120.27(9) yes . . .
C23 Fe1 C24 123.90(9) yes . . .
C23 Fe1 C25 159.63(10) yes . . .
C23 Fe1 C26 158.48(10) yes . . .
C23 Fe1 C27 122.88(9) yes . . .
C23 Fe1 C28 108.24(8) yes . . .
C24 Fe1 C25 40.42(8) yes . . .
C24 Fe1 C26 68.30(9) yes . . .
C24 Fe1 C27 68.23(10) yes . . .
C24 Fe1 C28 40.56(10) yes . . .
C25 Fe1 C26 40.74(11) yes . . .
C25 Fe1 C27 68.39(9) yes . . .
C25 Fe1 C28 68.23(8) yes . . .
C26 Fe1 C27 40.74(8) yes . . .
C26 Fe1 C28 68.40(8) yes . . .
C27 Fe1 C28 40.57(10) yes . . .
C5 Fe2 C6 39.33(9) yes . . .
C5 Fe2 C7 66.51(8) yes . . .
C5 Fe2 C8 66.75(7) yes . . .
C5 Fe2 C9 39.40(7) yes . . .
C5 Fe2 C10 111.05(8) yes . . .
C5 Fe2 C11 124.93(8) yes . . .
C5 Fe2 C12 159.18(9) yes . . .
C5 Fe2 C13 159.89(10) yes . . .
C5 Fe2 C14 125.00(10) yes . . .
C6 Fe2 C7 39.58(8) yes . . .
C6 Fe2 C8 66.84(8) yes . . .
C6 Fe2 C9 66.38(8) yes . . .
C6 Fe2 C10 124.42(8) yes . . .
C6 Fe2 C11 109.36(9) yes . . .
C6 Fe2 C12 123.70(10) yes . . .
C6 Fe2 C13 159.15(11) yes . . .
C6 Fe2 C14 159.11(9) yes . . .
C7 Fe2 C8 40.24(9) yes . . .
C7 Fe2 C9 67.14(9) yes . . .
C7 Fe2 C10 158.03(10) yes . . .
C7 Fe2 C11 123.02(10) yes . . .
C7 Fe2 C12 108.08(10) yes . . .
C7 Fe2 C13 123.87(9) yes . . .
C7 Fe2 C14 160.44(8) yes . . .
C8 Fe2 C9 40.15(9) yes . . .
C8 Fe2 C10 161.00(11) yes . . .
C8 Fe2 C11 158.26(10) yes . . .
C8 Fe2 C12 123.16(9) yes . . .
C8 Fe2 C13 108.89(8) yes . . .
C8 Fe2 C14 125.25(9) yes . . .
C9 Fe2 C10 125.99(10) yes . . .
C9 Fe2 C11 160.08(9) yes . . .
C9 Fe2 C12 159.34(8) yes . . .
C9 Fe2 C13 124.55(9) yes . . .
C9 Fe2 C14 110.52(10) yes . . .
C10 Fe2 C11 38.83(11) yes . . .
C10 Fe2 C12 65.91(10) yes . . .
C10 Fe2 C13 66.23(9) yes . . .
C10 Fe2 C14 39.14(9) yes . . .
C11 Fe2 C12 39.54(9) yes . . .
C11 Fe2 C13 66.53(9) yes . . .
C11 Fe2 C14 66.00(10) yes . . .
C12 Fe2 C13 39.97(10) yes . . .
C12 Fe2 C14 66.80(11) yes . . .
C13 Fe2 C14 40.04(11) yes . . .
C1 O1 C2 117.20(16) yes . . .
C15 O2 C16 117.45(19) yes . . .
O1 C2 C3 125.49(18) yes . . .
O1 C2 C16 115.43(17) yes . . .
C3 C2 C16 119.1(2) yes . . .
C2 C3 C4 121.18(19) yes . . .
C3 C4 C5 118.13(18) yes . . .
C3 C4 C18 119.56(18) yes . . .
C5 C4 C18 122.11(19) yes . . .
Fe2 C5 C4 123.36(12) yes . . .
Fe2 C5 C6 68.83(11) yes . . .
Fe2 C5 C9 67.86(10) yes . . .
C4 C5 C6 126.54(17) yes . . .
C4 C5 C9 126.5(2) yes . . .
C6 C5 C9 106.70(17) yes . . .
Fe2 C6 C5 71.84(11) yes . . .
Fe2 C6 C7 68.84(12) yes . . .
C5 C6 C7 108.72(18) yes . . .
Fe2 C7 C6 71.58(12) yes . . .
Fe2 C7 C8 69.41(12) yes . . .
C6 C7 C8 108.0(2) yes . . .
Fe2 C8 C7 70.35(11) yes . . .
Fe2 C8 C9 70.82(10) yes . . .
C7 C8 C9 107.81(17) yes . . .
Fe2 C9 C5 72.74(11) yes . . .
Fe2 C9 C8 69.03(11) yes . . .
C5 C9 C8 108.7(2) yes . . .
Fe2 C10 C11 70.50(12) yes . . .
Fe2 C10 C14 69.21(13) yes . . .
C11 C10 C14 108.7(2) yes . . .
Fe2 C11 C10 70.66(12) yes . . .
Fe2 C11 C12 68.91(11) yes . . .
C10 C11 C12 107.8(2) yes . . .
Fe2 C12 C11 71.55(12) yes . . .
Fe2 C12 C13 69.36(13) yes . . .
C11 C12 C13 107.9(3) yes . . .
Fe2 C13 C12 70.67(13) yes . . .
Fe2 C13 C14 70.82(13) yes . . .
C12 C13 C14 107.9(2) yes . . .
Fe2 C14 C10 71.65(14) yes . . .
Fe2 C14 C13 69.13(15) yes . . .
C10 C14 C13 107.7(3) yes . . .
O2 C16 C2 115.23(19) yes . . .
O2 C16 C17 124.83(18) yes . . .
C2 C16 C17 119.94(18) yes . . .
C16 C17 C18 121.23(19) yes . . .
C4 C18 C17 118.74(19) yes . . .
C4 C18 C19 120.65(17) yes . . .
C17 C18 C19 120.51(18) yes . . .
Fe1 C19 C18 133.95(14) yes . . .
Fe1 C19 C20 69.21(11) yes . . .
Fe1 C19 C23 68.86(11) yes . . .
C18 C19 C20 126.42(17) yes . . .
C18 C19 C23 125.74(15) yes . . .
C20 C19 C23 107.24(19) yes . . .
Fe1 C20 C19 70.09(10) yes . . .
Fe1 C20 C21 69.74(12) yes . . .
C19 C20 C21 108.52(17) yes . . .
Fe1 C21 C20 69.64(12) yes . . .
Fe1 C21 C22 69.42(12) yes . . .
C20 C21 C22 107.69(18) yes . . .
Fe1 C22 C21 70.08(13) yes . . .
Fe1 C22 C23 69.68(13) yes . . .
C21 C22 C23 108.8(2) yes . . .
Fe1 C23 C19 70.21(10) yes . . .
Fe1 C23 C22 69.60(11) yes . . .
C19 C23 C22 107.78(15) yes . . .
Fe1 C24 C25 69.66(13) yes . . .
Fe1 C24 C28 69.69(14) yes . . .
C25 C24 C28 108.2(3) yes . . .
Fe1 C25 C24 69.92(12) yes . . .
Fe1 C25 C26 69.50(12) yes . . .
C24 C25 C26 108.06(19) yes . . .
Fe1 C26 C25 69.76(12) yes . . .
Fe1 C26 C27 69.63(11) yes . . .
C25 C26 C27 107.73(19) yes . . .
Fe1 C27 C26 69.63(12) yes . . .
Fe1 C27 C28 69.94(12) yes . . .
C26 C27 C28 108.1(3) yes . . .
Fe1 C28 C24 69.75(12) yes . . .
Fe1 C28 C27 69.49(12) yes . . .
C24 C28 C27 107.90(18) yes . . .
O1 C1 H1A 109.474 no . . .
O1 C1 H1B 109.485 no . . .
O1 C1 H1C 109.478 no . . .
H1A C1 H1B 109.464 no . . .
H1A C1 H1C 109.462 no . . .
H1B C1 H1C 109.465 no . . .
C2 C3 H3 119.400 no . . .
C4 C3 H3 119.417 no . . .
Fe2 C6 H6 124.639 no . . .
C5 C6 H6 125.786 no . . .
C7 C6 H6 125.486 no . . .
Fe2 C7 H7 120.747 no . . .
C6 C7 H7 126.912 no . . .
C8 C7 H7 124.865 no . . .
Fe2 C8 H8 122.846 no . . .
C7 C8 H8 124.933 no . . .
C9 C8 H8 127.224 no . . .
Fe2 C9 H9 125.722 no . . .
C5 C9 H9 126.267 no . . .
C8 C9 H9 125.007 no . . .
Fe2 C10 H10 121.346 no . . .
C11 C10 H10 126.383 no . . .
C14 C10 H10 124.585 no . . .
Fe2 C11 H11 123.162 no . . .
C10 C11 H11 126.679 no . . .
C12 C11 H11 125.433 no . . .
Fe2 C12 H12 124.180 no . . .
C11 C12 H12 123.605 no . . .
C13 C12 H12 128.514 no . . .
Fe2 C13 H13 125.901 no . . .
C12 C13 H13 127.718 no . . .
C14 C13 H13 124.362 no . . .
Fe2 C14 H14 123.487 no . . .
C10 C14 H14 126.449 no . . .
C13 C14 H14 125.819 no . . .
O2 C15 H15A 109.472 no . . .
O2 C15 H15B 109.474 no . . .
O2 C15 H15C 109.476 no . . .
H15A C15 H15B 109.466 no . . .
H15A C15 H15C 109.466 no . . .
H15B C15 H15C 109.473 no . . .
C16 C17 H17 119.381 no . . .
C18 C17 H17 119.394 no . . .
Fe1 C20 H20 126.379 no . . .
C19 C20 H20 124.916 no . . .
C21 C20 H20 126.565 no . . .
Fe1 C21 H21 127.013 no . . .
C20 C21 H21 126.887 no . . .
C22 C21 H21 125.415 no . . .
Fe1 C22 H22 124.819 no . . .
C21 C22 H22 126.843 no . . .
C23 C22 H22 124.366 no . . .
Fe1 C23 H23 126.990 no . . .
C19 C23 H23 126.492 no . . .
C22 C23 H23 125.708 no . . .
Fe1 C24 H24 124.898 no . . .
C25 C24 H24 127.853 no . . .
C28 C24 H24 123.937 no . . .
Fe1 C25 H25 125.246 no . . .
C24 C25 H25 125.983 no . . .
C26 C25 H25 125.944 no . . .
Fe1 C26 H26 125.963 no . . .
C25 C26 H26 125.393 no . . .
C27 C26 H26 126.873 no . . .
Fe1 C27 H27 125.269 no . . .
C26 C27 H27 126.440 no . . .
C28 C27 H27 125.432 no . . .
Fe1 C28 H28 125.888 no . . .
C24 C28 H28 125.438 no . . .
C27 C28 H28 126.661 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C19 Fe1 C20 C19 0.00(9) no . . . .
C19 Fe1 C20 C21 119.58(15) no . . . .
C20 Fe1 C19 C18 121.1(2) no . . . .
C20 Fe1 C19 C20 0.00(10) no . . . .
C20 Fe1 C19 C23 -119.12(16) no . . . .
C19 Fe1 C21 C20 -37.54(7) no . . . .
C19 Fe1 C21 C22 81.51(9) no . . . .
C21 Fe1 C19 C18 158.54(16) no . . . .
C21 Fe1 C19 C20 37.47(8) no . . . .
C21 Fe1 C19 C23 -81.65(9) no . . . .
C19 Fe1 C22 C21 -81.77(9) no . . . .
C19 Fe1 C22 C23 38.17(7) no . . . .
C22 Fe1 C19 C18 -157.78(15) no . . . .
C22 Fe1 C19 C20 81.14(9) no . . . .
C22 Fe1 C19 C23 -37.97(8) no . . . .
C19 Fe1 C23 C19 0.00(8) no . . . .
C19 Fe1 C23 C22 -118.69(13) no . . . .
C23 Fe1 C19 C18 -119.81(18) no . . . .
C23 Fe1 C19 C20 119.12(15) no . . . .
C23 Fe1 C19 C23 0.00(9) no . . . .
C19 Fe1 C24 C25 118.04(9) no . . . .
C19 Fe1 C24 C28 -122.48(8) no . . . .
C24 Fe1 C19 C18 -2.06(16) no . . . .
C24 Fe1 C19 C20 -123.14(9) no . . . .
C24 Fe1 C19 C23 117.74(9) no . . . .
C19 Fe1 C25 C24 -83.14(10) no . . . .
C19 Fe1 C25 C26 157.58(7) no . . . .
C25 Fe1 C19 C18 41.61(17) no . . . .
C25 Fe1 C19 C20 -79.46(12) no . . . .
C25 Fe1 C19 C23 161.42(8) no . . . .
C19 Fe1 C26 C25 -55.8(3) no . . . .
C19 Fe1 C26 C27 -174.66(18) no . . . .
C26 Fe1 C19 C18 82.2(3) no . . . .
C26 Fe1 C19 C20 -38.8(3) no . . . .
C26 Fe1 C19 C23 -158.0(2) no . . . .
C19 Fe1 C28 C24 79.55(11) no . . . .
C19 Fe1 C28 C27 -161.25(8) no . . . .
C28 Fe1 C19 C18 -45.37(19) no . . . .
C28 Fe1 C19 C20 -166.45(10) no . . . .
C28 Fe1 C19 C23 74.44(13) no . . . .
C20 Fe1 C21 C20 0.00(8) no . . . .
C20 Fe1 C21 C22 119.05(13) no . . . .
C21 Fe1 C20 C19 -119.58(14) no . . . .
C21 Fe1 C20 C21 0.00(8) no . . . .
C20 Fe1 C22 C21 -37.81(8) no . . . .
C20 Fe1 C22 C23 82.12(9) no . . . .
C22 Fe1 C20 C19 -81.88(9) no . . . .
C22 Fe1 C20 C21 37.70(8) no . . . .
C20 Fe1 C23 C19 37.72(9) no . . . .
C20 Fe1 C23 C22 -80.96(10) no . . . .
C23 Fe1 C20 C19 -37.93(9) no . . . .
C23 Fe1 C20 C21 81.65(10) no . . . .
C20 Fe1 C24 C25 74.66(12) no . . . .
C20 Fe1 C24 C28 -165.86(7) no . . . .
C24 Fe1 C20 C19 79.09(11) no . . . .
C24 Fe1 C20 C21 -161.32(8) no . . . .
C20 Fe1 C25 C24 -125.83(9) no . . . .
C20 Fe1 C25 C26 114.89(9) no . . . .
C25 Fe1 C20 C19 120.50(10) no . . . .
C25 Fe1 C20 C21 -119.92(10) no . . . .
C20 Fe1 C26 C25 -84.07(12) no . . . .
C20 Fe1 C26 C27 157.03(9) no . . . .
C26 Fe1 C20 C19 163.85(10) no . . . .
C26 Fe1 C20 C21 -76.56(12) no . . . .
C20 Fe1 C27 C26 -51.1(3) no . . . .
C20 Fe1 C27 C28 -170.39(16) no . . . .
C27 Fe1 C20 C19 -160.05(16) no . . . .
C27 Fe1 C20 C21 -40.5(3) no . . . .
C21 Fe1 C22 C21 0.00(10) no . . . .
C21 Fe1 C22 C23 119.94(16) no . . . .
C22 Fe1 C21 C20 -119.05(14) no . . . .
C22 Fe1 C21 C22 0.00(10) no . . . .
C21 Fe1 C23 C19 81.50(10) no . . . .
C21 Fe1 C23 C22 -37.19(9) no . . . .
C23 Fe1 C21 C20 -81.67(9) no . . . .
C23 Fe1 C21 C22 37.39(9) no . . . .
C21 Fe1 C25 C24 -168.50(9) no . . . .
C21 Fe1 C25 C26 72.21(12) no . . . .
C25 Fe1 C21 C20 79.89(12) no . . . .
C25 Fe1 C21 C22 -161.05(10) no . . . .
C21 Fe1 C26 C25 -124.96(9) no . . . .
C21 Fe1 C26 C27 116.14(10) no . . . .
C26 Fe1 C21 C20 119.87(9) no . . . .
C26 Fe1 C21 C22 -121.08(9) no . . . .
C21 Fe1 C27 C26 -79.74(11) no . . . .
C21 Fe1 C27 C28 161.01(8) no . . . .
C27 Fe1 C21 C20 161.47(7) no . . . .
C27 Fe1 C21 C22 -79.48(10) no . . . .
C21 Fe1 C28 C24 -160.41(13) no . . . .
C21 Fe1 C28 C27 -41.2(2) no . . . .
C28 Fe1 C21 C20 -169.48(13) no . . . .
C28 Fe1 C21 C22 -50.4(2) no . . . .
C22 Fe1 C23 C19 118.69(14) no . . . .
C22 Fe1 C23 C22 0.00(9) no . . . .
C23 Fe1 C22 C21 -119.94(15) no . . . .
C23 Fe1 C22 C23 0.00(9) no . . . .
C22 Fe1 C24 C25 -157.30(19) no . . . .
C22 Fe1 C24 C28 -37.8(3) no . . . .
C24 Fe1 C22 C21 -175.4(2) no . . . .
C24 Fe1 C22 C23 -55.5(3) no . . . .
C22 Fe1 C25 C24 155.74(19) no . . . .
C22 Fe1 C25 C26 36.5(3) no . . . .
C25 Fe1 C22 C21 48.5(3) no . . . .
C25 Fe1 C22 C23 168.46(19) no . . . .
C22 Fe1 C26 C25 -165.50(7) no . . . .
C22 Fe1 C26 C27 75.61(11) no . . . .
C26 Fe1 C22 C21 75.46(11) no . . . .
C26 Fe1 C22 C23 -164.60(8) no . . . .
C22 Fe1 C27 C26 -121.03(9) no . . . .
C22 Fe1 C27 C28 119.71(9) no . . . .
C27 Fe1 C22 C21 116.26(9) no . . . .
C27 Fe1 C22 C23 -123.80(8) no . . . .
C22 Fe1 C28 C24 164.17(8) no . . . .
C22 Fe1 C28 C27 -76.64(11) no . . . .
C28 Fe1 C22 C21 157.11(9) no . . . .
C28 Fe1 C22 C23 -82.96(11) no . . . .
C23 Fe1 C24 C25 162.35(9) no . . . .
C23 Fe1 C24 C28 -78.16(12) no . . . .
C24 Fe1 C23 C19 -83.72(11) no . . . .
C24 Fe1 C23 C22 157.59(9) no . . . .
C23 Fe1 C25 C24 -46.3(3) no . . . .
C23 Fe1 C25 C26 -165.58(18) no . . . .
C25 Fe1 C23 C19 -49.3(3) no . . . .
C25 Fe1 C23 C22 -168.03(18) no . . . .
C23 Fe1 C26 C25 166.33(17) no . . . .
C23 Fe1 C26 C27 47.4(3) no . . . .
C26 Fe1 C23 C19 156.97(18) no . . . .
C26 Fe1 C23 C22 38.3(3) no . . . .
C23 Fe1 C27 C26 -161.23(9) no . . . .
C23 Fe1 C27 C28 79.51(13) no . . . .
C27 Fe1 C23 C19 -168.12(9) no . . . .
C27 Fe1 C23 C22 73.19(11) no . . . .
C23 Fe1 C28 C24 121.20(9) no . . . .
C23 Fe1 C28 C27 -119.61(10) no . . . .
C28 Fe1 C23 C19 -125.79(10) no . . . .
C28 Fe1 C23 C22 115.52(10) no . . . .
C24 Fe1 C25 C24 -0.00(11) no . . . .
C24 Fe1 C25 C26 -119.28(16) no . . . .
C25 Fe1 C24 C25 -0.00(11) no . . . .
C25 Fe1 C24 C28 119.48(17) no . . . .
C24 Fe1 C26 C25 37.50(8) no . . . .
C24 Fe1 C26 C27 -81.40(10) no . . . .
C26 Fe1 C24 C25 -37.78(9) no . . . .
C26 Fe1 C24 C28 81.70(10) no . . . .
C24 Fe1 C27 C26 81.58(10) no . . . .
C24 Fe1 C27 C28 -37.68(8) no . . . .
C27 Fe1 C24 C25 -81.79(10) no . . . .
C27 Fe1 C24 C28 37.69(8) no . . . .
C24 Fe1 C28 C24 -0.00(9) no . . . .
C24 Fe1 C28 C27 119.19(14) no . . . .
C28 Fe1 C24 C25 -119.48(16) no . . . .
C28 Fe1 C24 C28 -0.00(9) no . . . .
C25 Fe1 C26 C25 0.00(9) no . . . .
C25 Fe1 C26 C27 -118.90(15) no . . . .
C26 Fe1 C25 C24 119.28(14) no . . . .
C26 Fe1 C25 C26 0.00(8) no . . . .
C25 Fe1 C27 C26 37.92(10) no . . . .
C25 Fe1 C27 C28 -81.33(11) no . . . .
C27 Fe1 C25 C24 81.37(10) no . . . .
C27 Fe1 C25 C26 -37.92(8) no . . . .
C25 Fe1 C28 C24 -37.43(9) no . . . .
C25 Fe1 C28 C27 81.76(10) no . . . .
C28 Fe1 C25 C24 37.55(10) no . . . .
C28 Fe1 C25 C26 -81.73(10) no . . . .
C26 Fe1 C27 C26 0.00(11) no . . . .
C26 Fe1 C27 C28 -119.25(18) no . . . .
C27 Fe1 C26 C25 118.90(16) no . . . .
C27 Fe1 C26 C27 0.00(11) no . . . .
C26 Fe1 C28 C24 -81.43(10) no . . . .
C26 Fe1 C28 C27 37.76(10) no . . . .
C28 Fe1 C26 C25 81.29(11) no . . . .
C28 Fe1 C26 C27 -37.61(10) no . . . .
C27 Fe1 C28 C24 -119.19(14) no . . . .
C27 Fe1 C28 C27 -0.00(9) no . . . .
C28 Fe1 C27 C26 119.25(17) no . . . .
C28 Fe1 C27 C28 -0.00(10) no . . . .
C5 Fe2 C6 C5 -0.00(7) no . . . .
C5 Fe2 C6 C7 119.29(12) no . . . .
C6 Fe2 C5 C4 120.63(17) no . . . .
C6 Fe2 C5 C6 -0.00(7) no . . . .
C6 Fe2 C5 C9 -119.35(13) no . . . .
C5 Fe2 C7 C6 -37.06(8) no . . . .
C5 Fe2 C7 C8 81.21(9) no . . . .
C7 Fe2 C5 C4 157.93(17) no . . . .
C7 Fe2 C5 C6 37.30(8) no . . . .
C7 Fe2 C5 C9 -82.05(9) no . . . .
C5 Fe2 C8 C7 -80.57(9) no . . . .
C5 Fe2 C8 C9 37.34(9) no . . . .
C8 Fe2 C5 C4 -158.06(18) no . . . .
C8 Fe2 C5 C6 81.31(10) no . . . .
C8 Fe2 C5 C9 -38.04(9) no . . . .
C5 Fe2 C9 C5 0.00(9) no . . . .
C5 Fe2 C9 C8 -118.59(16) no . . . .
C9 Fe2 C5 C4 -120.0(3) no . . . .
C9 Fe2 C5 C6 119.35(15) no . . . .
C9 Fe2 C5 C9 0.00(10) no . . . .
C5 Fe2 C10 C11 120.02(9) no . . . .
C5 Fe2 C10 C14 -120.05(10) no . . . .
C10 Fe2 C5 C4 1.55(18) no . . . .
C10 Fe2 C5 C6 -119.08(10) no . . . .
C10 Fe2 C5 C9 121.57(10) no . . . .
C5 Fe2 C11 C10 -80.27(13) no . . . .
C5 Fe2 C11 C12 160.88(9) no . . . .
C11 Fe2 C5 C4 43.0(2) no . . . .
C11 Fe2 C5 C6 -77.61(12) no . . . .
C11 Fe2 C5 C9 163.04(10) no . . . .
C5 Fe2 C12 C11 -49.1(3) no . . . .
C5 Fe2 C12 C13 -167.19(19) no . . . .
C12 Fe2 C5 C4 78.9(3) no . . . .
C12 Fe2 C5 C6 -41.7(3) no . . . .
C12 Fe2 C5 C9 -161.0(2) no . . . .
C5 Fe2 C13 C12 166.75(17) no . . . .
C5 Fe2 C13 C14 49.0(3) no . . . .
C13 Fe2 C5 C4 -76.6(3) no . . . .
C13 Fe2 C5 C6 162.8(2) no . . . .
C13 Fe2 C5 C9 43.4(3) no . . . .
C5 Fe2 C14 C10 80.45(12) no . . . .
C5 Fe2 C14 C13 -161.54(7) no . . . .
C14 Fe2 C5 C4 -40.28(17) no . . . .
C14 Fe2 C5 C6 -160.91(8) no . . . .
C14 Fe2 C5 C9 79.74(11) no . . . .
C6 Fe2 C7 C6 -0.00(9) no . . . .
C6 Fe2 C7 C8 118.27(16) no . . . .
C7 Fe2 C6 C5 -119.29(14) no . . . .
C7 Fe2 C6 C7 0.00(10) no . . . .
C6 Fe2 C8 C7 -37.62(9) no . . . .
C6 Fe2 C8 C9 80.30(10) no . . . .
C8 Fe2 C6 C5 -81.06(10) no . . . .
C8 Fe2 C6 C7 38.23(9) no . . . .
C6 Fe2 C9 C5 37.08(9) no . . . .
C6 Fe2 C9 C8 -81.52(10) no . . . .
C9 Fe2 C6 C5 -37.14(8) no . . . .
C9 Fe2 C6 C7 82.15(9) no . . . .
C6 Fe2 C10 C11 77.84(12) no . . . .
C6 Fe2 C10 C14 -162.23(9) no . . . .
C10 Fe2 C6 C5 81.40(12) no . . . .
C10 Fe2 C6 C7 -159.30(10) no . . . .
C6 Fe2 C11 C10 -121.27(10) no . . . .
C6 Fe2 C11 C12 119.88(10) no . . . .
C11 Fe2 C6 C5 121.93(9) no . . . .
C11 Fe2 C6 C7 -118.78(10) no . . . .
C6 Fe2 C12 C11 -79.51(13) no . . . .
C6 Fe2 C12 C13 162.36(8) no . . . .
C12 Fe2 C6 C5 163.49(8) no . . . .
C12 Fe2 C6 C7 -77.22(10) no . . . .
C6 Fe2 C13 C12 -45.1(3) no . . . .
C6 Fe2 C13 C14 -162.89(16) no . . . .
C13 Fe2 C6 C5 -163.36(18) no . . . .
C13 Fe2 C6 C7 -44.1(3) no . . . .
C6 Fe2 C14 C10 44.9(3) no . . . .
C6 Fe2 C14 C13 162.92(19) no . . . .
C14 Fe2 C6 C5 48.7(3) no . . . .
C14 Fe2 C6 C7 168.0(2) no . . . .
C7 Fe2 C8 C7 0.00(9) no . . . .
C7 Fe2 C8 C9 117.91(14) no . . . .
C8 Fe2 C7 C6 -118.27(16) no . . . .
C8 Fe2 C7 C8 0.00(9) no . . . .
C7 Fe2 C9 C5 80.31(10) no . . . .
C7 Fe2 C9 C8 -38.28(8) no . . . .
C9 Fe2 C7 C6 -80.08(10) no . . . .
C9 Fe2 C7 C8 38.20(8) no . . . .
C7 Fe2 C10 C11 40.8(3) no . . . .
C7 Fe2 C10 C14 160.76(19) no . . . .
C10 Fe2 C7 C6 51.2(3) no . . . .
C10 Fe2 C7 C8 169.5(2) no . . . .
C7 Fe2 C11 C10 -163.03(8) no . . . .
C7 Fe2 C11 C12 78.12(12) no . . . .
C11 Fe2 C7 C6 80.46(12) no . . . .
C11 Fe2 C7 C8 -161.26(9) no . . . .
C7 Fe2 C12 C11 -120.33(10) no . . . .
C7 Fe2 C12 C13 121.54(10) no . . . .
C12 Fe2 C7 C6 121.41(9) no . . . .
C12 Fe2 C7 C8 -120.32(9) no . . . .
C7 Fe2 C13 C12 -77.35(12) no . . . .
C7 Fe2 C13 C14 164.85(9) no . . . .
C13 Fe2 C7 C6 162.65(10) no . . . .
C13 Fe2 C7 C8 -79.07(13) no . . . .
C8 Fe2 C9 C5 118.59(17) no . . . .
C8 Fe2 C9 C8 0.00(10) no . . . .
C9 Fe2 C8 C7 -117.91(15) no . . . .
C9 Fe2 C8 C9 0.00(10) no . . . .
C8 Fe2 C11 C10 162.89(19) no . . . .
C8 Fe2 C11 C12 44.0(3) no . . . .
C11 Fe2 C8 C7 46.7(3) no . . . .
C11 Fe2 C8 C9 164.57(19) no . . . .
C8 Fe2 C12 C11 -162.09(10) no . . . .
C8 Fe2 C12 C13 79.78(13) no . . . .
C12 Fe2 C8 C7 78.57(12) no . . . .
C12 Fe2 C8 C9 -163.51(9) no . . . .
C8 Fe2 C13 C12 -119.45(10) no . . . .
C8 Fe2 C13 C14 122.75(10) no . . . .
C13 Fe2 C8 C7 120.49(11) no . . . .
C13 Fe2 C8 C9 -121.59(11) no . . . .
C8 Fe2 C14 C10 164.99(9) no . . . .
C8 Fe2 C14 C13 -77.01(13) no . . . .
C14 Fe2 C8 C7 161.99(10) no . . . .
C14 Fe2 C8 C9 -80.10(12) no . . . .
C9 Fe2 C10 C11 161.96(8) no . . . .
C9 Fe2 C10 C14 -78.11(12) no . . . .
C10 Fe2 C9 C5 -79.35(13) no . . . .
C10 Fe2 C9 C8 162.06(9) no . . . .
C9 Fe2 C12 C11 166.7(3) no . . . .
C9 Fe2 C12 C13 48.5(4) no . . . .
C12 Fe2 C9 C5 160.9(3) no . . . .
C12 Fe2 C9 C8 42.3(4) no . . . .
C9 Fe2 C13 C12 -161.27(9) no . . . .
C9 Fe2 C13 C14 80.93(12) no . . . .
C13 Fe2 C9 C5 -163.33(10) no . . . .
C13 Fe2 C9 C8 78.08(13) no . . . .
C9 Fe2 C14 C10 122.28(10) no . . . .
C9 Fe2 C14 C13 -119.71(9) no . . . .
C14 Fe2 C9 C5 -120.61(10) no . . . .
C14 Fe2 C9 C8 120.80(10) no . . . .
C10 Fe2 C11 C10 -0.00(10) no . . . .
C10 Fe2 C11 C12 -118.85(17) no . . . .
C11 Fe2 C10 C11 -0.00(10) no . . . .
C11 Fe2 C10 C14 119.92(17) no . . . .
C10 Fe2 C12 C11 36.99(10) no . . . .
C10 Fe2 C12 C13 -81.14(11) no . . . .
C12 Fe2 C10 C11 -37.65(9) no . . . .
C12 Fe2 C10 C14 82.28(11) no . . . .
C10 Fe2 C13 C12 80.29(11) no . . . .
C10 Fe2 C13 C14 -37.51(10) no . . . .
C13 Fe2 C10 C11 -81.56(12) no . . . .
C13 Fe2 C10 C14 38.37(11) no . . . .
C10 Fe2 C14 C10 0.00(12) no . . . .
C10 Fe2 C14 C13 118.00(19) no . . . .
C14 Fe2 C10 C11 -119.92(18) no . . . .
C14 Fe2 C10 C14 0.00(12) no . . . .
C11 Fe2 C12 C11 0.00(11) no . . . .
C11 Fe2 C12 C13 -118.13(19) no . . . .
C12 Fe2 C11 C10 118.85(18) no . . . .
C12 Fe2 C11 C12 0.00(12) no . . . .
C11 Fe2 C13 C12 37.74(10) no . . . .
C11 Fe2 C13 C14 -80.06(11) no . . . .
C13 Fe2 C11 C10 80.71(12) no . . . .
C13 Fe2 C11 C12 -38.14(11) no . . . .
C11 Fe2 C14 C10 -36.51(10) no . . . .
C11 Fe2 C14 C13 81.50(11) no . . . .
C14 Fe2 C11 C10 36.78(10) no . . . .
C14 Fe2 C11 C12 -82.06(11) no . . . .
C12 Fe2 C13 C12 0.00(10) no . . . .
C12 Fe2 C13 C14 -117.80(15) no . . . .
C13 Fe2 C12 C11 118.13(18) no . . . .
C13 Fe2 C12 C13 0.00(10) no . . . .
C12 Fe2 C14 C10 -79.82(11) no . . . .
C12 Fe2 C14 C13 38.19(9) no . . . .
C14 Fe2 C12 C11 79.87(11) no . . . .
C14 Fe2 C12 C13 -38.26(9) no . . . .
C13 Fe2 C14 C10 -118.00(18) no . . . .
C13 Fe2 C14 C13 0.00(10) no . . . .
C14 Fe2 C13 C12 117.80(15) no . . . .
C14 Fe2 C13 C14 0.00(10) no . . . .
C1 O1 C2 C3 -13.2(3) no . . . .
C1 O1 C2 C16 165.43(13) no . . . .
C15 O2 C16 C2 -160.38(14) no . . . .
C15 O2 C16 C17 19.7(3) no . . . .
O1 C2 C3 C4 177.55(14) no . . . .
O1 C2 C16 O2 -2.1(3) no . . . .
O1 C2 C16 C17 177.82(14) no . . . .
C3 C2 C16 O2 176.63(15) no . . . .
C3 C2 C16 C17 -3.5(3) no . . . .
C16 C2 C3 C4 -1.0(3) no . . . .
C2 C3 C4 C5 -170.09(14) no . . . .
C2 C3 C4 C18 4.8(3) no . . . .
C3 C4 C5 Fe2 50.9(3) no . . . .
C3 C4 C5 C6 138.01(17) no . . . .
C3 C4 C5 C9 -34.8(3) no . . . .
C3 C4 C18 C17 -4.1(3) no . . . .
C3 C4 C18 C19 179.38(14) no . . . .
C5 C4 C18 C17 170.61(14) no . . . .
C5 C4 C18 C19 -5.9(3) no . . . .
C18 C4 C5 Fe2 -123.91(16) no . . . .
C18 C4 C5 C6 -36.8(3) no . . . .
C18 C4 C5 C9 150.36(16) no . . . .
Fe2 C5 C6 Fe2 0.0 no . . . .
Fe2 C5 C6 C7 -59.18(10) no . . . .
Fe2 C5 C9 Fe2 -0.0 no . . . .
Fe2 C5 C9 C8 59.94(10) no . . . .
C4 C5 C6 Fe2 -116.56(17) no . . . .
C4 C5 C6 C7 -175.73(14) no . . . .
C4 C5 C9 Fe2 115.95(17) no . . . .
C4 C5 C9 C8 175.89(14) no . . . .
C6 C5 C9 Fe2 -58.06(12) no . . . .
C6 C5 C9 C8 1.88(18) no . . . .
C9 C5 C6 Fe2 57.45(12) no . . . .
C9 C5 C6 C7 -1.73(18) no . . . .
Fe2 C6 C7 Fe2 0.0 no . . . .
Fe2 C6 C7 C8 -60.12(11) no . . . .
C5 C6 C7 Fe2 61.05(13) no . . . .
C5 C6 C7 C8 0.93(19) no . . . .
Fe2 C7 C8 Fe2 0.0 no . . . .
Fe2 C7 C8 C9 -61.24(10) no . . . .
C6 C7 C8 Fe2 61.49(13) no . . . .
C6 C7 C8 C9 0.25(19) no . . . .
Fe2 C8 C9 Fe2 0.0 no . . . .
Fe2 C8 C9 C5 -62.28(10) no . . . .
C7 C8 C9 Fe2 60.94(13) no . . . .
C7 C8 C9 C5 -1.34(19) no . . . .
Fe2 C10 C11 Fe2 0.0 no . . . .
Fe2 C10 C11 C12 59.13(11) no . . . .
Fe2 C10 C14 Fe2 0.0 no . . . .
Fe2 C10 C14 C13 -60.00(12) no . . . .
C11 C10 C14 Fe2 59.62(15) no . . . .
C11 C10 C14 C13 -0.4(3) no . . . .
C14 C10 C11 Fe2 -58.83(15) no . . . .
C14 C10 C11 C12 0.3(3) no . . . .
Fe2 C11 C12 Fe2 0.000(11) no . . . .
Fe2 C11 C12 C13 60.13(11) no . . . .
C10 C11 C12 Fe2 -60.23(15) no . . . .
C10 C11 C12 C13 -0.1(2) no . . . .
Fe2 C12 C13 Fe2 -0.0 no . . . .
Fe2 C12 C13 C14 61.39(12) no . . . .
C11 C12 C13 Fe2 -61.52(14) no . . . .
C11 C12 C13 C14 -0.1(2) no . . . .
Fe2 C13 C14 Fe2 0.0 no . . . .
Fe2 C13 C14 C10 61.61(12) no . . . .
C12 C13 C14 Fe2 -61.29(15) no . . . .
C12 C13 C14 C10 0.3(3) no . . . .
O2 C16 C17 C18 -175.93(15) no . . . .
C2 C16 C17 C18 4.2(3) no . . . .
C16 C17 C18 C4 -0.3(3) no . . . .
C16 C17 C18 C19 176.18(15) no . . . .
C4 C18 C19 Fe1 -145.72(15) no . . . .
C4 C18 C19 C20 -50.1(3) no . . . .
C4 C18 C19 C23 119.88(18) no . . . .
C17 C18 C19 Fe1 37.8(3) no . . . .
C17 C18 C19 C20 133.49(17) no . . . .
C17 C18 C19 C23 -56.6(3) no . . . .
Fe1 C19 C20 Fe1 0.000(11) no . . . .
Fe1 C19 C20 C21 -59.36(11) no . . . .
Fe1 C19 C23 Fe1 0.0 no . . . .
Fe1 C19 C23 C22 59.71(11) no . . . .
C18 C19 C20 Fe1 -129.97(19) no . . . .
C18 C19 C20 C21 170.67(16) no . . . .
C18 C19 C23 Fe1 129.68(19) no . . . .
C18 C19 C23 C22 -170.61(16) no . . . .
C20 C19 C23 Fe1 -58.78(13) no . . . .
C20 C19 C23 C22 0.9(2) no . . . .
C23 C19 C20 Fe1 58.56(13) no . . . .
C23 C19 C20 C21 -0.8(2) no . . . .
Fe1 C20 C21 Fe1 0.0 no . . . .
Fe1 C20 C21 C22 -59.21(11) no . . . .
C19 C20 C21 Fe1 59.58(13) no . . . .
C19 C20 C21 C22 0.4(2) no . . . .
Fe1 C21 C22 Fe1 -0.0 no . . . .
Fe1 C21 C22 C23 -59.13(12) no . . . .
C20 C21 C22 Fe1 59.34(14) no . . . .
C20 C21 C22 C23 0.2(2) no . . . .
Fe1 C22 C23 Fe1 0.0 no . . . .
Fe1 C22 C23 C19 -60.09(11) no . . . .
C21 C22 C23 Fe1 59.37(14) no . . . .
C21 C22 C23 C19 -0.7(2) no . . . .
Fe1 C24 C25 Fe1 -0.0 no . . . .
Fe1 C24 C25 C26 59.24(12) no . . . .
Fe1 C24 C28 Fe1 -0.0 no . . . .
Fe1 C24 C28 C27 -59.23(11) no . . . .
C25 C24 C28 Fe1 59.22(14) no . . . .
C25 C24 C28 C27 -0.0(2) no . . . .
C28 C24 C25 Fe1 -59.24(15) no . . . .
C28 C24 C25 C26 -0.0(2) no . . . .
Fe1 C25 C26 Fe1 0.0 no . . . .
Fe1 C25 C26 C27 59.51(11) no . . . .
C24 C25 C26 Fe1 -59.50(14) no . . . .
C24 C25 C26 C27 0.0(2) no . . . .
Fe1 C26 C27 Fe1 0.000(11) no . . . .
Fe1 C26 C27 C28 59.58(11) no . . . .
C25 C26 C27 Fe1 -59.59(14) no . . . .
C25 C26 C27 C28 -0.0(2) no . . . .
Fe1 C27 C28 Fe1 0.0 no . . . .
Fe1 C27 C28 C24 59.40(11) no . . . .
C26 C27 C28 Fe1 -59.38(14) no . . . .
C26 C27 C28 C24 0.0(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 2.576(2) no . .
C1 C3 2.831(3) no . .
C2 C18 2.819(3) no . .
C3 C9 3.073(3) no . .
C3 C10 3.587(3) no . .
C3 C17 2.775(3) no . .
C4 C16 2.796(3) no . .
C4 C20 3.204(3) no . .
C5 C19 2.944(3) no . .
C5 C20 3.133(3) no . .
C6 C18 3.160(3) no . .
C6 C19 2.988(3) no . .
C6 C20 3.021(3) no . .
C15 C17 2.842(3) no . .
C17 C23 3.233(4) no . .
O1 C21 3.280(3) no . 1_655
O1 C22 3.573(3) no . 4_554
O2 C21 3.301(3) no . 1_655
O2 C22 3.574(3) no . 4_554
C10 C11 3.514(3) no . 3_757
C10 C12 3.411(3) no . 3_757
C10 C13 3.523(3) no . 3_757
C11 C10 3.514(3) no . 3_757
C11 C14 3.343(3) no . 3_757
C11 C25 3.544(3) no . 4_555
C11 C26 3.552(3) no . 4_555
C12 C10 3.411(3) no . 3_757
C13 C10 3.523(3) no . 3_757
C14 C11 3.343(3) no . 3_757
C18 C25 3.549(3) no . 4_555
C21 O1 3.280(3) no . 1_455
C21 O2 3.301(3) no . 1_455
C22 O1 3.573(3) no . 4_455
C22 O2 3.574(3) no . 4_455
C23 C26 3.538(3) no . 4_555
C25 C11 3.544(3) no . 4_454
C25 C18 3.549(3) no . 4_454
C26 C11 3.552(3) no . 4_454
C26 C23 3.538(3) no . 4_454
Fe1 H17 3.3730 no . .
Fe2 H3 3.3377 no . .
O1 H3 2.6503 no . .
O2 H17 2.6457 no . .
C1 H3 2.5449 no . .
C2 H1A 2.5758 no . .
C2 H1B 3.1920 no . .
C2 H1C 2.6598 no . .
C2 H17 3.2775 no . .
C3 H1A 2.7631 no . .
C3 H1C 2.7749 no . .
C3 H9 3.0016 no . .
C3 H10 3.0755 no . .
C4 H6 2.8627 no . .
C4 H9 2.8805 no . .
C4 H10 3.4834 no . .
C4 H17 3.2713 no . .
C4 H20 3.1999 no . .
C5 H3 2.6212 no . .
C5 H7 3.2165 no . .
C5 H8 3.2410 no . .
C5 H10 3.5883 no . .
C5 H20 3.0225 no . .
C6 H8 3.2131 no . .
C6 H9 3.1801 no . .
C6 H11 3.5330 no . .
C6 H20 3.1683 no . .
C7 H9 3.1763 no . .
C7 H12 3.4673 no . .
C8 H6 3.1406 no . .
C8 H13 3.4795 no . .
C9 H3 2.7675 no . .
C9 H6 3.1423 no . .
C9 H7 3.1923 no . .
C9 H14 3.5374 no . .
C10 H1A 3.5624 no . .
C10 H3 3.3147 no . .
C10 H12 3.1877 no . .
C10 H13 3.1382 no . .
C11 H6 3.5471 no . .
C11 H13 3.1585 no . .
C11 H14 3.2034 no . .
C12 H7 3.4065 no . .
C12 H10 3.1942 no . .
C12 H14 3.2077 no . .
C13 H8 3.4455 no . .
C13 H10 3.1883 no . .
C13 H11 3.1625 no . .
C14 H3 3.3899 no . .
C14 H9 3.5631 no . .
C14 H11 3.1613 no . .
C14 H12 3.2156 no . .
C15 H17 2.5738 no . .
C16 H3 3.2645 no . .
C16 H15A 2.5662 no . .
C16 H15B 2.6749 no . .
C16 H15C 3.1904 no . .
C17 H15A 2.7905 no . .
C17 H15B 2.7758 no . .
C17 H23 3.2101 no . .
C17 H24 3.2002 no . .
C18 H3 3.2849 no . .
C18 H6 3.0652 no . .
C18 H20 2.8766 no . .
C18 H23 2.8907 no . .
C19 H6 2.6442 no . .
C19 H17 2.6596 no . .
C19 H21 3.1902 no . .
C19 H22 3.1802 no . .
C19 H24 3.5262 no . .
C20 H6 2.8487 no . .
C20 H22 3.1740 no . .
C20 H23 3.2035 no . .
C20 H25 3.4605 no . .
C21 H6 3.2234 no . .
C21 H23 3.1985 no . .
C21 H26 3.3523 no . .
C22 H6 3.2664 no . .
C22 H20 3.1911 no . .
C22 H27 3.3371 no . .
C23 H6 2.9432 no . .
C23 H17 3.0845 no . .
C23 H20 3.2000 no . .
C23 H21 3.1760 no . .
C23 H28 3.4449 no . .
C24 H17 3.0704 no . .
C24 H26 3.2194 no . .
C24 H27 3.2355 no . .
C25 H20 3.4743 no . .
C25 H27 3.2423 no . .
C25 H28 3.1963 no . .
C26 H21 3.3558 no . .
C26 H24 3.2100 no . .
C26 H28 3.2043 no . .
C27 H22 3.3158 no . .
C27 H24 3.1935 no . .
C27 H25 3.2056 no . .
C28 H17 3.5233 no . .
C28 H23 3.4593 no . .
C28 H25 3.2039 no . .
C28 H26 3.2274 no . .
H1A H3 2.4114 no . .
H1A H10 2.8670 no . .
H1A H14 3.3442 no . .
H1B H3 3.5163 no . .
H1C H3 2.2702 no . .
H3 H9 2.5036 no . .
H3 H10 2.9277 no . .
H3 H14 3.1341 no . .
H6 H7 2.4850 no . .
H6 H11 3.4045 no . .
H6 H20 3.2481 no . .
H6 H23 3.3872 no . .
H7 H8 2.5008 no . .
H7 H12 3.2507 no . .
H8 H9 2.5240 no . .
H8 H13 3.3193 no . .
H9 H14 3.4244 no . .
H10 H11 2.5053 no . .
H10 H14 2.5055 no . .
H11 H12 2.4672 no . .
H12 H13 2.5501 no . .
H13 H14 2.4783 no . .
H15A H17 2.5017 no . .
H15B H17 2.2555 no . .
H15B H24 3.4695 no . .
H15C H17 3.5423 no . .
H17 H23 2.9617 no . .
H17 H24 2.5393 no . .
H17 H28 3.4411 no . .
H20 H21 2.5200 no . .
H20 H25 3.3453 no . .
H21 H22 2.4868 no . .
H21 H26 3.2055 no . .
H22 H23 2.4766 no . .
H22 H27 3.1495 no . .
H23 H28 3.3340 no . .
H24 H25 2.5443 no . .
H24 H28 2.4873 no . .
H25 H26 2.5308 no . .
H26 H27 2.5771 no . .
H27 H28 2.5433 no . .
I1 H1A 3.4494 no . 3_756
I1 H1C 3.3423 no . .
I1 H3 3.5916 no . .
I1 H7 3.4113 no . 3_656
I1 H8 3.4272 no . 3_656
I1 H9 3.3343 no . .
I1 H14 3.4405 no . .
I1 H14 3.3542 no . 3_756
I1 H27 3.5348 no . 4_554
I2 H7 3.5373 no . 3_656
I2 H9 3.3749 no . .
I2 H12 3.4616 no . 1_554
I2 H12 3.4015 no . 3_656
I2 H15B 3.4044 no . 4_454
I2 H26 3.5587 no . 4_554
I2 H27 3.5993 no . 4_554
I3 H1A 3.2674 no . 1_454
I3 H6 3.4109 no . 1_554
I3 H7 3.2519 no . 1_554
I3 H12 3.3572 no . 3_656
I3 H15B 3.2241 no . 4_454
I3 H24 3.0657 no . 4_454
Fe1 H23 3.4927 no . 4_454
O1 H21 2.4885 no . 1_655
O1 H22 2.9347 no . 4_554
O1 H23 3.4821 no . 4_554
O1 H27 3.2064 no . 4_554
O1 H28 3.5750 no . 4_554
O2 H21 2.4952 no . 1_655
O2 H22 2.8718 no . 4_554
O2 H26 3.5189 no . 1_655
C1 H21 3.3577 no . 1_655
C1 H27 3.0772 no . 4_554
C1 H28 3.1518 no . 4_554
C2 H15C 3.5963 no . 4_454
C2 H21 3.4241 no . 1_655
C2 H22 2.9499 no . 4_554
C2 H25 3.4624 no . 4_555
C2 H27 3.4948 no . 4_554
C3 H15A 3.5477 no . 4_454
C3 H15C 3.2837 no . 4_454
C3 H25 3.3835 no . 4_555
C3 H27 3.5182 no . 4_554
C4 H15A 3.1032 no . 4_454
C4 H15C 3.4837 no . 4_454
C4 H25 2.9648 no . 4_555
C6 H26 3.4782 no . 4_555
C7 H1B 3.1040 no . 1_455
C8 H8 2.9746 no . 3_656
C9 H8 3.2162 no . 3_656
C11 H14 3.5604 no . 3_757
C12 H10 3.4405 no . 3_757
C13 H10 3.5575 no . 3_757
C14 H11 3.4294 no . 3_757
C15 H21 3.3483 no . 1_655
C15 H26 3.5885 no . 1_655
C16 H21 3.4304 no . 1_655
C16 H22 2.8949 no . 4_554
C16 H25 3.1332 no . 4_555
C17 H15A 3.5481 no . 4_454
C17 H25 2.7615 no . 4_555
C18 H15A 3.0646 no . 4_454
C18 H25 2.6681 no . 4_555
C19 H15A 3.5454 no . 4_454
C19 H25 3.2755 no . 4_555
C20 H15A 3.4099 no . 4_454
C20 H23 3.0513 no . 4_454
C21 H1B 3.5245 no . 1_455
C21 H15C 3.5268 no . 1_455
C21 H23 3.0516 no . 4_454
C22 H15C 3.4863 no . 1_455
C22 H26 3.5553 no . 4_555
C23 H20 3.5462 no . 4_555
C23 H21 3.4953 no . 4_555
C23 H25 3.2547 no . 4_555
C23 H26 2.9382 no . 4_555
C24 H10 3.3753 no . 4_454
C24 H11 3.2800 no . 4_454
C25 H10 3.2547 no . 4_454
C25 H11 2.9682 no . 4_454
C25 H23 3.1582 no . 4_454
C26 H6 3.2944 no . 4_454
C26 H11 2.7674 no . 4_454
C26 H15C 3.4196 no . 1_455
C26 H23 3.0429 no . 4_454
C27 H1C 2.9534 no . 4_455
C27 H11 2.9840 no . 4_454
C27 H15C 3.2649 no . 1_455
C28 H1B 3.5129 no . 4_455
C28 H1C 3.1767 no . 4_455
C28 H11 3.2905 no . 4_454
C28 H13 3.5729 no . 2_656
H1A I1 3.4494 no . 3_756
H1A I3 3.2674 no . 1_656
H1A H7 3.5009 no . 1_655
H1B C7 3.1040 no . 1_655
H1B C21 3.5245 no . 1_655
H1B C28 3.5129 no . 4_554
H1B H7 3.0135 no . 1_655
H1B H20 3.4659 no . 1_655
H1B H21 3.1438 no . 1_655
H1B H27 3.4961 no . 4_554
H1B H28 2.7806 no . 4_554
H1C I1 3.3423 no . .
H1C C27 2.9534 no . 4_554
H1C C28 3.1767 no . 4_554
H1C H27 2.2929 no . 4_554
H1C H28 2.8084 no . 4_554
H3 I1 3.5916 no . .
H3 H15C 3.4564 no . 4_454
H3 H27 3.1973 no . 4_554
H6 I3 3.4109 no . 1_556
H6 C26 3.2944 no . 4_555
H6 H25 3.3604 no . 4_555
H6 H26 2.6986 no . 4_555
H7 I1 3.4113 no . 3_656
H7 I2 3.5373 no . 3_656
H7 I3 3.2519 no . 1_556
H7 H1A 3.5009 no . 1_455
H7 H1B 3.0135 no . 1_455
H8 I1 3.4272 no . 3_656
H8 C8 2.9746 no . 3_656
H8 C9 3.2162 no . 3_656
H8 H8 2.3424 no . 3_656
H8 H9 2.8426 no . 3_656
H9 I1 3.3343 no . .
H9 I2 3.3749 no . .
H9 H8 2.8426 no . 3_656
H10 C12 3.4405 no . 3_757
H10 C13 3.5575 no . 3_757
H10 C24 3.3753 no . 4_555
H10 C25 3.2547 no . 4_555
H10 H12 3.5792 no . 3_757
H10 H24 3.4139 no . 4_555
H10 H25 3.1765 no . 4_555
H11 C14 3.4294 no . 3_757
H11 C24 3.2800 no . 4_555
H11 C25 2.9682 no . 4_555
H11 C26 2.7674 no . 4_555
H11 C27 2.9840 no . 4_555
H11 C28 3.2905 no . 4_555
H11 H14 3.4463 no . 3_757
H11 H25 3.4056 no . 4_555
H11 H26 3.0866 no . 4_555
H11 H27 3.4505 no . 4_555
H12 I2 3.4616 no . 1_556
H12 I2 3.4015 no . 3_656
H12 I3 3.3572 no . 3_656
H12 H10 3.5792 no . 3_757
H13 C28 3.5729 no . 2_646
H13 H24 3.5364 no . 2_646
H13 H28 3.2870 no . 2_646
H14 I1 3.4405 no . .
H14 I1 3.3542 no . 3_756
H14 C11 3.5604 no . 3_757
H14 H11 3.4463 no . 3_757
H15A C3 3.5477 no . 4_555
H15A C4 3.1032 no . 4_555
H15A C17 3.5481 no . 4_555
H15A C18 3.0646 no . 4_555
H15A C19 3.5454 no . 4_555
H15A C20 3.4099 no . 4_555
H15A H20 2.8260 no . 4_555
H15A H25 3.4987 no . 4_555
H15B I2 3.4044 no . 4_555
H15B I3 3.2241 no . 4_555
H15C C2 3.5963 no . 4_555
H15C C3 3.2837 no . 4_555
H15C C4 3.4837 no . 4_555
H15C C21 3.5268 no . 1_655
H15C C22 3.4863 no . 1_655
H15C C26 3.4196 no . 1_655
H15C C27 3.2649 no . 1_655
H15C H3 3.4564 no . 4_555
H15C H21 3.1218 no . 1_655
H15C H22 3.0399 no . 1_655
H15C H26 3.0503 no . 1_655
H15C H27 2.7072 no . 1_655
H17 H20 3.1997 no . 4_555
H17 H25 3.1700 no . 4_555
H20 C23 3.5462 no . 4_454
H20 H1B 3.4659 no . 1_455
H20 H15A 2.8260 no . 4_454
H20 H17 3.1997 no . 4_454
H20 H23 2.6871 no . 4_454
H20 H28 3.5275 no . 4_454
H21 O1 2.4885 no . 1_455
H21 O2 2.4952 no . 1_455
H21 C1 3.3577 no . 1_455
H21 C2 3.4241 no . 1_455
H21 C15 3.3483 no . 1_455
H21 C16 3.4304 no . 1_455
H21 C23 3.4953 no . 4_454
H21 H1B 3.1438 no . 1_455
H21 H15C 3.1218 no . 1_455
H21 H23 2.7030 no . 4_454
H22 O1 2.9347 no . 4_455
H22 O2 2.8718 no . 4_455
H22 C2 2.9499 no . 4_455
H22 C16 2.8949 no . 4_455
H22 H15C 3.0399 no . 1_455
H23 Fe1 3.4927 no . 4_555
H23 O1 3.4821 no . 4_455
H23 C20 3.0513 no . 4_555
H23 C21 3.0516 no . 4_555
H23 C25 3.1582 no . 4_555
H23 C26 3.0429 no . 4_555
H23 H20 2.6871 no . 4_555
H23 H21 2.7030 no . 4_555
H23 H25 2.8365 no . 4_555
H23 H26 2.5997 no . 4_555
H24 I3 3.0657 no . 4_555
H24 H10 3.4139 no . 4_454
H24 H13 3.5364 no . 2_656
H25 C2 3.4624 no . 4_454
H25 C3 3.3835 no . 4_454
H25 C4 2.9648 no . 4_454
H25 C16 3.1332 no . 4_454
H25 C17 2.7615 no . 4_454
H25 C18 2.6681 no . 4_454
H25 C19 3.2755 no . 4_454
H25 C23 3.2547 no . 4_454
H25 H6 3.3604 no . 4_454
H25 H10 3.1765 no . 4_454
H25 H11 3.4056 no . 4_454
H25 H15A 3.4987 no . 4_454
H25 H17 3.1700 no . 4_454
H25 H23 2.8365 no . 4_454
H26 I2 3.5587 no . 4_455
H26 O2 3.5189 no . 1_455
H26 C6 3.4782 no . 4_454
H26 C15 3.5885 no . 1_455
H26 C22 3.5553 no . 4_454
H26 C23 2.9382 no . 4_454
H26 H6 2.6986 no . 4_454
H26 H11 3.0866 no . 4_454
H26 H15C 3.0503 no . 1_455
H26 H23 2.5997 no . 4_454
H27 I1 3.5348 no . 4_455
H27 I2 3.5993 no . 4_455
H27 O1 3.2064 no . 4_455
H27 C1 3.0772 no . 4_455
H27 C2 3.4948 no . 4_455
H27 C3 3.5182 no . 4_455
H27 H1B 3.4961 no . 4_455
H27 H1C 2.2929 no . 4_455
H27 H3 3.1973 no . 4_455
H27 H11 3.4505 no . 4_454
H27 H15C 2.7072 no . 1_455
H28 O1 3.5750 no . 4_455
H28 C1 3.1518 no . 4_455
H28 H1B 2.7806 no . 4_455
H28 H1C 2.8084 no . 4_455
H28 H13 3.2870 no . 2_656
H28 H20 3.5275 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FcVFc_I3_4
_database_code_depnum_ccdc_archive 'CCDC 987990'
_audit_update_record             
;
2014-02-20 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H26 Fe2 I6 O2'
_chemical_formula_moiety         'C28 H26 Fe2 O2 2+, 2(I3 -)'
_chemical_formula_weight         1267.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4059(3)
_cell_length_b                   14.7753(3)
_cell_length_c                   18.8792(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.6439(7)
_cell_angle_gamma                90.0000
_cell_volume                     3376.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26416
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320.00
_exptl_absorpt_coefficient_mu    6.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.826

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28751
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3869
_reflns_number_gt                3754
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1165
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3869
_refine_ls_number_parameters     173
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0800P)²+16.4638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         4.990
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.13944(2) 0.38141(2) 0.316037(16) 0.02270(12) Uani 1.0 8 d . . .
I2 I 0.35388(2) 0.351322(18) 0.410497(15) 0.02015(12) Uani 1.0 8 d . . .
I3 I 0.56977(2) 0.31761(2) 0.507721(17) 0.02698(12) Uani 1.0 8 d . . .
Fe1 Fe 0.24851(5) 0.52973(4) 0.12902(3) 0.01743(15) Uani 1.0 8 d . . .
O1 O 0.4112(3) 0.1542(2) 0.20074(17) 0.0214(7) Uani 1.0 8 d . . .
C1 C 0.3143(4) 0.1533(3) 0.1424(3) 0.0211(9) Uani 1.0 8 d . . .
C2 C 0.4507(4) 0.2387(3) 0.2229(3) 0.0161(8) Uani 1.0 8 d . . .
C3 C 0.4030(4) 0.3198(3) 0.1961(3) 0.0173(8) Uani 1.0 8 d . . .
C4 C 0.4515(4) 0.4019(3) 0.2228(2) 0.0151(8) Uani 1.0 8 d . . .
C5 C 0.4023(4) 0.4911(3) 0.1966(3) 0.0162(8) Uani 1.0 8 d . . .
C6 C 0.3425(4) 0.5489(3) 0.2353(3) 0.0205(9) Uani 1.0 8 d . . .
C7 C 0.3232(4) 0.6322(3) 0.1976(3) 0.0228(9) Uani 1.0 8 d . . .
C8 C 0.3710(4) 0.6272(3) 0.1348(3) 0.0216(9) Uani 1.0 8 d . . .
C9 C 0.4182(4) 0.5395(3) 0.1342(3) 0.0195(8) Uani 1.0 8 d . . .
C10 C 0.1233(4) 0.4319(4) 0.1136(3) 0.0266(10) Uani 1.0 8 d . . .
C11 C 0.1650(5) 0.4393(5) 0.0511(3) 0.0350(13) Uani 1.0 8 d . . .
C12 C 0.1469(6) 0.5303(6) 0.0253(4) 0.054(2) Uani 1.0 8 d . . .
C13 C 0.0929(5) 0.5768(5) 0.0744(5) 0.0507(19) Uani 1.0 8 d . . .
C14 C 0.0801(4) 0.5160(4) 0.1274(4) 0.0327(12) Uani 1.0 8 d . . .
H1A H 0.3286 0.1884 0.1014 0.0253 Uiso 1.0 8 calc R . .
H1B H 0.2521 0.1801 0.1592 0.0253 Uiso 1.0 8 calc R . .
H1C H 0.2964 0.0907 0.1270 0.0253 Uiso 1.0 8 calc R . .
H3 H 0.3369 0.3197 0.1594 0.0207 Uiso 1.0 8 calc R . .
H6 H 0.3197 0.5339 0.2787 0.0246 Uiso 1.0 8 calc R . .
H7 H 0.2852 0.6828 0.2115 0.0274 Uiso 1.0 8 calc R . .
H8 H 0.3710 0.6738 0.1001 0.0259 Uiso 1.0 8 calc R . .
H9 H 0.4542 0.5170 0.0983 0.0234 Uiso 1.0 8 calc R . .
H10 H 0.1240 0.3788 0.1420 0.0319 Uiso 1.0 8 calc R . .
H11 H 0.1993 0.3924 0.0295 0.0420 Uiso 1.0 8 calc R . .
H12 H 0.1669 0.5552 -0.0164 0.0648 Uiso 1.0 8 calc R . .
H13 H 0.0700 0.6383 0.0711 0.0609 Uiso 1.0 8 calc R . .
H14 H 0.0471 0.5292 0.1671 0.0393 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 I2 2.8945(4) yes . .
I2 I3 2.9391(4) yes . .
Fe1 C5 2.129(4) yes . .
Fe1 C6 2.108(5) yes . .
Fe1 C7 2.075(5) yes . .
Fe1 C8 2.079(5) yes . .
Fe1 C9 2.091(5) yes . .
Fe1 C10 2.095(5) yes . .
Fe1 C11 2.087(6) yes . .
Fe1 C12 2.083(6) yes . .
Fe1 C13 2.098(6) yes . .
Fe1 C14 2.092(6) yes . .
O1 C1 1.441(5) yes . .
O1 C2 1.373(5) yes . .
C2 C2 1.413(6) yes . 2_655
C2 C3 1.381(6) yes . .
C3 C4 1.399(6) yes . .
C4 C4 1.401(5) yes . 2_655
C4 C5 1.490(6) yes . .
C5 C6 1.432(7) yes . .
C5 C9 1.429(7) yes . .
C6 C7 1.416(7) yes . .
C7 C8 1.440(8) yes . .
C8 C9 1.422(7) yes . .
C10 C11 1.393(9) yes . .
C10 C14 1.400(8) yes . .
C11 C12 1.431(11) yes . .
C12 C13 1.433(11) yes . .
C13 C14 1.379(10) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 I2 I3 178.835(14) yes . . .
C5 Fe1 C6 39.51(18) yes . . .
C5 Fe1 C7 66.55(17) yes . . .
C5 Fe1 C8 66.74(17) yes . . .
C5 Fe1 C9 39.58(18) yes . . .
C5 Fe1 C10 116.03(17) yes . . .
C5 Fe1 C11 119.5(2) yes . . .
C5 Fe1 C12 147.5(3) yes . . .
C5 Fe1 C13 172.4(3) yes . . .
C5 Fe1 C14 138.1(2) yes . . .
C6 Fe1 C7 39.57(18) yes . . .
C6 Fe1 C8 67.14(19) yes . . .
C6 Fe1 C9 66.72(19) yes . . .
C6 Fe1 C10 117.7(2) yes . . .
C6 Fe1 C11 147.5(2) yes . . .
C6 Fe1 C12 171.4(3) yes . . .
C6 Fe1 C13 132.9(3) yes . . .
C6 Fe1 C14 111.7(3) yes . . .
C7 Fe1 C8 40.6(2) yes . . .
C7 Fe1 C9 67.23(19) yes . . .
C7 Fe1 C10 143.8(3) yes . . .
C7 Fe1 C11 172.9(2) yes . . .
C7 Fe1 C12 132.8(3) yes . . .
C7 Fe1 C13 107.6(3) yes . . .
C7 Fe1 C14 112.8(3) yes . . .
C8 Fe1 C9 39.88(18) yes . . .
C8 Fe1 C10 175.1(2) yes . . .
C8 Fe1 C11 136.4(3) yes . . .
C8 Fe1 C12 109.3(3) yes . . .
C8 Fe1 C13 112.3(3) yes . . .
C8 Fe1 C14 141.6(2) yes . . .
C9 Fe1 C10 139.70(19) yes . . .
C9 Fe1 C11 114.6(2) yes . . .
C9 Fe1 C12 116.0(3) yes . . .
C9 Fe1 C13 144.0(3) yes . . .
C9 Fe1 C14 177.6(2) yes . . .
C10 Fe1 C11 38.9(3) yes . . .
C10 Fe1 C12 66.1(3) yes . . .
C10 Fe1 C13 65.5(3) yes . . .
C10 Fe1 C14 39.1(2) yes . . .
C11 Fe1 C12 40.1(3) yes . . .
C11 Fe1 C13 66.7(3) yes . . .
C11 Fe1 C14 65.7(3) yes . . .
C12 Fe1 C13 40.1(3) yes . . .
C12 Fe1 C14 65.8(3) yes . . .
C13 Fe1 C14 38.4(3) yes . . .
C1 O1 C2 115.1(4) yes . . .
O1 C2 C2 114.5(4) yes . . 2_655
O1 C2 C3 125.5(4) yes . . .
C2 C2 C3 119.9(4) yes 2_655 . .
C2 C3 C4 120.3(4) yes . . .
C3 C4 C4 119.8(4) yes . . 2_655
C3 C4 C5 122.4(4) yes . . .
C4 C4 C5 117.8(4) yes 2_655 . .
Fe1 C5 C4 133.2(3) yes . . .
Fe1 C5 C6 69.5(3) yes . . .
Fe1 C5 C9 68.8(3) yes . . .
C4 C5 C6 125.3(4) yes . . .
C4 C5 C9 126.6(4) yes . . .
C6 C5 C9 107.6(4) yes . . .
Fe1 C6 C5 71.0(3) yes . . .
Fe1 C6 C7 69.0(3) yes . . .
C5 C6 C7 108.2(5) yes . . .
Fe1 C7 C6 71.5(3) yes . . .
Fe1 C7 C8 69.9(3) yes . . .
C6 C7 C8 108.3(5) yes . . .
Fe1 C8 C7 69.6(3) yes . . .
Fe1 C8 C9 70.5(3) yes . . .
C7 C8 C9 107.4(4) yes . . .
Fe1 C9 C5 71.6(3) yes . . .
Fe1 C9 C8 69.6(3) yes . . .
C5 C9 C8 108.6(5) yes . . .
Fe1 C10 C11 70.3(4) yes . . .
Fe1 C10 C14 70.4(3) yes . . .
C11 C10 C14 108.5(6) yes . . .
Fe1 C11 C10 70.8(3) yes . . .
Fe1 C11 C12 69.8(4) yes . . .
C10 C11 C12 107.5(6) yes . . .
Fe1 C12 C11 70.1(4) yes . . .
Fe1 C12 C13 70.5(4) yes . . .
C11 C12 C13 107.0(6) yes . . .
Fe1 C13 C12 69.4(4) yes . . .
Fe1 C13 C14 70.6(4) yes . . .
C12 C13 C14 107.5(6) yes . . .
Fe1 C14 C10 70.6(3) yes . . .
Fe1 C14 C13 71.0(4) yes . . .
C10 C14 C13 109.5(6) yes . . .
O1 C1 H1A 109.474 no . . .
O1 C1 H1B 109.475 no . . .
O1 C1 H1C 109.473 no . . .
H1A C1 H1B 109.470 no . . .
H1A C1 H1C 109.465 no . . .
H1B C1 H1C 109.471 no . . .
C2 C3 H3 119.866 no . . .
C4 C3 H3 119.855 no . . .
Fe1 C6 H6 125.658 no . . .
C5 C6 H6 125.907 no . . .
C7 C6 H6 125.906 no . . .
Fe1 C7 H7 124.423 no . . .
C6 C7 H7 125.868 no . . .
C8 C7 H7 125.850 no . . .
Fe1 C8 H8 125.186 no . . .
C7 C8 H8 126.322 no . . .
C9 C8 H8 126.318 no . . .
Fe1 C9 H9 124.641 no . . .
C5 C9 H9 125.723 no . . .
C8 C9 H9 125.723 no . . .
Fe1 C10 H10 125.209 no . . .
C11 C10 H10 125.755 no . . .
C14 C10 H10 125.768 no . . .
Fe1 C11 H11 124.739 no . . .
C10 C11 H11 126.233 no . . .
C12 C11 H11 126.222 no . . .
Fe1 C12 H12 124.513 no . . .
C11 C12 H12 126.528 no . . .
C13 C12 H12 126.516 no . . .
Fe1 C13 H13 125.384 no . . .
C12 C13 H13 126.231 no . . .
C14 C13 H13 126.243 no . . .
Fe1 C14 H14 124.749 no . . .
C10 C14 H14 125.251 no . . .
C13 C14 H14 125.256 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 Fe1 C6 C5 -0.00(18) no . . . .
C5 Fe1 C6 C7 119.1(4) no . . . .
C6 Fe1 C5 C4 119.7(5) no . . . .
C6 Fe1 C5 C6 -0.0(2) no . . . .
C6 Fe1 C5 C9 -119.5(3) no . . . .
C5 Fe1 C7 C6 -37.31(19) no . . . .
C5 Fe1 C7 C8 81.1(2) no . . . .
C7 Fe1 C5 C4 157.0(5) no . . . .
C7 Fe1 C5 C6 37.37(19) no . . . .
C7 Fe1 C5 C9 -82.1(2) no . . . .
C5 Fe1 C8 C7 -80.6(2) no . . . .
C5 Fe1 C8 C9 37.44(18) no . . . .
C8 Fe1 C5 C4 -158.6(5) no . . . .
C8 Fe1 C5 C6 81.7(2) no . . . .
C8 Fe1 C5 C9 -37.72(19) no . . . .
C5 Fe1 C9 C5 0.00(17) no . . . .
C5 Fe1 C9 C8 -118.8(4) no . . . .
C9 Fe1 C5 C4 -120.9(5) no . . . .
C9 Fe1 C5 C6 119.5(3) no . . . .
C9 Fe1 C5 C9 0.00(19) no . . . .
C5 Fe1 C10 C11 -105.5(2) no . . . .
C5 Fe1 C10 C14 135.42(19) no . . . .
C10 Fe1 C5 C4 17.0(5) no . . . .
C10 Fe1 C5 C6 -102.7(3) no . . . .
C10 Fe1 C5 C9 137.8(2) no . . . .
C5 Fe1 C11 C10 95.8(3) no . . . .
C5 Fe1 C11 C12 -146.27(19) no . . . .
C11 Fe1 C5 C4 -27.1(5) no . . . .
C11 Fe1 C5 C6 -146.7(3) no . . . .
C11 Fe1 C5 C9 93.8(3) no . . . .
C5 Fe1 C12 C11 64.0(6) no . . . .
C5 Fe1 C12 C13 -178.8(3) no . . . .
C12 Fe1 C5 C4 -68.8(7) no . . . .
C12 Fe1 C5 C6 171.5(5) no . . . .
C12 Fe1 C5 C9 52.1(5) no . . . .
C5 Fe1 C14 C10 -70.7(4) no . . . .
C5 Fe1 C14 C13 169.55(18) no . . . .
C14 Fe1 C5 C4 58.4(5) no . . . .
C14 Fe1 C5 C6 -61.2(4) no . . . .
C14 Fe1 C5 C9 179.3(3) no . . . .
C6 Fe1 C7 C6 0.0(3) no . . . .
C6 Fe1 C7 C8 118.4(4) no . . . .
C7 Fe1 C6 C5 -119.1(4) no . . . .
C7 Fe1 C6 C7 -0.0(3) no . . . .
C6 Fe1 C8 C7 -37.46(18) no . . . .
C6 Fe1 C8 C9 80.5(2) no . . . .
C8 Fe1 C6 C5 -80.7(3) no . . . .
C8 Fe1 C6 C7 38.39(19) no . . . .
C6 Fe1 C9 C5 37.08(18) no . . . .
C6 Fe1 C9 C8 -81.7(2) no . . . .
C9 Fe1 C6 C5 -37.15(18) no . . . .
C9 Fe1 C6 C7 81.9(3) no . . . .
C6 Fe1 C10 C11 -150.02(19) no . . . .
C6 Fe1 C10 C14 90.9(3) no . . . .
C10 Fe1 C6 C5 98.2(3) no . . . .
C10 Fe1 C6 C7 -142.7(2) no . . . .
C6 Fe1 C11 C10 55.4(5) no . . . .
C6 Fe1 C11 C12 173.3(3) no . . . .
C11 Fe1 C6 C5 62.5(5) no . . . .
C11 Fe1 C6 C7 -178.4(3) no . . . .
C6 Fe1 C13 C12 172.84(19) no . . . .
C6 Fe1 C13 C14 -68.9(4) no . . . .
C13 Fe1 C6 C5 179.5(3) no . . . .
C13 Fe1 C6 C7 -61.4(4) no . . . .
C6 Fe1 C14 C10 -107.6(3) no . . . .
C6 Fe1 C14 C13 132.7(3) no . . . .
C14 Fe1 C6 C5 140.9(2) no . . . .
C14 Fe1 C6 C7 -100.0(3) no . . . .
C7 Fe1 C8 C7 -0.00(19) no . . . .
C7 Fe1 C8 C9 118.0(4) no . . . .
C8 Fe1 C7 C6 -118.4(4) no . . . .
C8 Fe1 C7 C8 0.00(19) no . . . .
C7 Fe1 C9 C5 80.2(2) no . . . .
C7 Fe1 C9 C8 -38.53(19) no . . . .
C9 Fe1 C7 C6 -80.5(3) no . . . .
C9 Fe1 C7 C8 37.88(18) no . . . .
C7 Fe1 C10 C11 169.2(3) no . . . .
C7 Fe1 C10 C14 50.2(4) no . . . .
C10 Fe1 C7 C6 65.2(4) no . . . .
C10 Fe1 C7 C8 -176.4(3) no . . . .
C7 Fe1 C12 C11 -179.7(3) no . . . .
C7 Fe1 C12 C13 -62.5(5) no . . . .
C12 Fe1 C7 C6 174.4(3) no . . . .
C12 Fe1 C7 C8 -67.2(4) no . . . .
C7 Fe1 C13 C12 136.9(3) no . . . .
C7 Fe1 C13 C14 -104.8(3) no . . . .
C13 Fe1 C7 C6 137.6(3) no . . . .
C13 Fe1 C7 C8 -104.0(3) no . . . .
C7 Fe1 C14 C10 -150.5(2) no . . . .
C7 Fe1 C14 C13 89.8(3) no . . . .
C14 Fe1 C7 C6 96.9(3) no . . . .
C14 Fe1 C7 C8 -144.7(2) no . . . .
C8 Fe1 C9 C5 118.8(4) no . . . .
C8 Fe1 C9 C8 0.0(2) no . . . .
C9 Fe1 C8 C7 -118.0(4) no . . . .
C9 Fe1 C8 C9 0.0(2) no . . . .
C8 Fe1 C11 C10 -177.80(19) no . . . .
C8 Fe1 C11 C12 -59.9(4) no . . . .
C11 Fe1 C8 C7 170.4(3) no . . . .
C11 Fe1 C8 C9 -71.6(4) no . . . .
C8 Fe1 C12 C11 140.8(3) no . . . .
C8 Fe1 C12 C13 -102.0(3) no . . . .
C12 Fe1 C8 C7 134.2(3) no . . . .
C12 Fe1 C8 C9 -107.8(3) no . . . .
C8 Fe1 C13 C12 93.9(3) no . . . .
C8 Fe1 C13 C14 -147.8(3) no . . . .
C13 Fe1 C8 C7 91.3(3) no . . . .
C13 Fe1 C8 C9 -150.7(3) no . . . .
C8 Fe1 C14 C10 172.2(3) no . . . .
C8 Fe1 C14 C13 52.5(5) no . . . .
C14 Fe1 C8 C7 59.1(4) no . . . .
C14 Fe1 C8 C9 177.1(3) no . . . .
C9 Fe1 C10 C11 -64.1(4) no . . . .
C9 Fe1 C10 C14 176.8(2) no . . . .
C10 Fe1 C9 C5 -68.8(4) no . . . .
C10 Fe1 C9 C8 172.4(3) no . . . .
C9 Fe1 C11 C10 140.2(2) no . . . .
C9 Fe1 C11 C12 -101.9(3) no . . . .
C11 Fe1 C9 C5 -107.2(3) no . . . .
C11 Fe1 C9 C8 134.0(3) no . . . .
C9 Fe1 C12 C11 98.0(3) no . . . .
C9 Fe1 C12 C13 -144.8(3) no . . . .
C12 Fe1 C9 C5 -151.8(3) no . . . .
C12 Fe1 C9 C8 89.4(4) no . . . .
C9 Fe1 C13 C12 61.7(5) no . . . .
C9 Fe1 C13 C14 180.0(3) no . . . .
C13 Fe1 C9 C5 169.0(4) no . . . .
C13 Fe1 C9 C8 50.3(5) no . . . .
C10 Fe1 C11 C10 0.0(2) no . . . .
C10 Fe1 C11 C12 117.9(4) no . . . .
C11 Fe1 C10 C11 0.0(3) no . . . .
C11 Fe1 C10 C14 -119.0(4) no . . . .
C10 Fe1 C12 C11 -37.4(3) no . . . .
C10 Fe1 C12 C13 79.8(3) no . . . .
C12 Fe1 C10 C11 38.5(3) no . . . .
C12 Fe1 C10 C14 -80.5(3) no . . . .
C10 Fe1 C13 C12 -81.3(3) no . . . .
C10 Fe1 C13 C14 37.0(3) no . . . .
C13 Fe1 C10 C11 82.7(3) no . . . .
C13 Fe1 C10 C14 -36.4(3) no . . . .
C10 Fe1 C14 C10 0.0(3) no . . . .
C10 Fe1 C14 C13 -119.7(5) no . . . .
C14 Fe1 C10 C11 119.0(4) no . . . .
C14 Fe1 C10 C14 -0.0(3) no . . . .
C11 Fe1 C12 C11 -0.0(3) no . . . .
C11 Fe1 C12 C13 117.2(5) no . . . .
C12 Fe1 C11 C10 -117.9(5) no . . . .
C12 Fe1 C11 C12 -0.0(4) no . . . .
C11 Fe1 C13 C12 -38.6(3) no . . . .
C11 Fe1 C13 C14 79.7(3) no . . . .
C13 Fe1 C11 C10 -79.3(4) no . . . .
C13 Fe1 C11 C12 38.6(3) no . . . .
C11 Fe1 C14 C10 37.1(3) no . . . .
C11 Fe1 C14 C13 -82.7(3) no . . . .
C14 Fe1 C11 C10 -37.2(3) no . . . .
C14 Fe1 C11 C12 80.7(3) no . . . .
C12 Fe1 C13 C12 -0.0(4) no . . . .
C12 Fe1 C13 C14 118.3(6) no . . . .
C13 Fe1 C12 C11 -117.2(6) no . . . .
C13 Fe1 C12 C13 -0.0(3) no . . . .
C12 Fe1 C14 C10 81.3(4) no . . . .
C12 Fe1 C14 C13 -38.4(3) no . . . .
C14 Fe1 C12 C11 -80.3(3) no . . . .
C14 Fe1 C12 C13 36.9(3) no . . . .
C13 Fe1 C14 C10 119.7(5) no . . . .
C13 Fe1 C14 C13 -0.0(4) no . . . .
C14 Fe1 C13 C12 -118.3(5) no . . . .
C14 Fe1 C13 C14 -0.0(3) no . . . .
C1 O1 C2 C2 -176.4(4) no . . . 2_655
C1 O1 C2 C3 2.7(6) no . . . .
O1 C2 C2 O1 -0.7(6) no . . 2_655 2_655
O1 C2 C2 C3 -179.9(4) no . . 2_655 2_655
O1 C2 C3 C4 -179.6(4) no . . . .
C2 C2 C3 C4 -0.5(7) no 2_655 . . .
C3 C2 C2 O1 -179.9(4) no . . 2_655 2_655
C3 C2 C2 C3 0.9(7) no . . 2_655 2_655
C2 C3 C4 C4 -0.3(7) no . . . 2_655
C2 C3 C4 C5 -179.0(4) no . . . .
C3 C4 C4 C3 0.7(7) no . . 2_655 2_655
C3 C4 C4 C5 179.4(4) no . . 2_655 2_655
C3 C4 C5 Fe1 9.2(7) no . . . .
C3 C4 C5 C6 103.5(5) no . . . .
C3 C4 C5 C9 -85.3(6) no . . . .
C4 C4 C5 Fe1 -169.4(4) no 2_655 . . .
C4 C4 C5 C6 -75.1(6) no 2_655 . . .
C4 C4 C5 C9 96.1(5) no 2_655 . . .
C5 C4 C4 C3 179.4(4) no . . 2_655 2_655
C5 C4 C4 C5 -1.9(6) no . . 2_655 2_655
Fe1 C5 C6 Fe1 0.000(18) no . . . .
Fe1 C5 C6 C7 -59.2(3) no . . . .
Fe1 C5 C9 Fe1 0.000(17) no . . . .
Fe1 C5 C9 C8 60.1(3) no . . . .
C4 C5 C6 Fe1 -129.0(4) no . . . .
C4 C5 C6 C7 171.8(4) no . . . .
C4 C5 C9 Fe1 128.7(4) no . . . .
C4 C5 C9 C8 -171.2(4) no . . . .
C6 C5 C9 Fe1 -58.8(3) no . . . .
C6 C5 C9 C8 1.3(5) no . . . .
C9 C5 C6 Fe1 58.4(3) no . . . .
C9 C5 C6 C7 -0.8(5) no . . . .
Fe1 C6 C7 Fe1 -0.00(2) no . . . .
Fe1 C6 C7 C8 -60.4(3) no . . . .
C5 C6 C7 Fe1 60.5(3) no . . . .
C5 C6 C7 C8 0.0(5) no . . . .
Fe1 C7 C8 Fe1 0.000(17) no . . . .
Fe1 C7 C8 C9 -60.7(3) no . . . .
C6 C7 C8 Fe1 61.5(3) no . . . .
C6 C7 C8 C9 0.8(5) no . . . .
Fe1 C8 C9 Fe1 0.000(17) no . . . .
Fe1 C8 C9 C5 -61.3(3) no . . . .
C7 C8 C9 Fe1 60.1(3) no . . . .
C7 C8 C9 C5 -1.3(5) no . . . .
Fe1 C10 C11 Fe1 0.000(17) no . . . .
Fe1 C10 C11 C12 -60.4(3) no . . . .
Fe1 C10 C14 Fe1 -0.000(16) no . . . .
Fe1 C10 C14 C13 60.6(3) no . . . .
C11 C10 C14 Fe1 -60.2(4) no . . . .
C11 C10 C14 C13 0.4(6) no . . . .
C14 C10 C11 Fe1 60.2(4) no . . . .
C14 C10 C11 C12 -0.2(5) no . . . .
Fe1 C11 C12 Fe1 0.00(2) no . . . .
Fe1 C11 C12 C13 -61.2(4) no . . . .
C10 C11 C12 Fe1 61.1(4) no . . . .
C10 C11 C12 C13 -0.1(6) no . . . .
Fe1 C12 C13 Fe1 0.000(18) no . . . .
Fe1 C12 C13 C14 -60.6(4) no . . . .
C11 C12 C13 Fe1 60.9(4) no . . . .
C11 C12 C13 C14 0.4(7) no . . . .
Fe1 C13 C14 Fe1 0.000(17) no . . . .
Fe1 C13 C14 C10 -60.3(3) no . . . .
C12 C13 C14 Fe1 59.8(5) no . . . .
C12 C13 C14 C10 -0.5(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O1 2.553(5) no . 2_655
C1 C3 2.793(6) no . .
C2 C4 2.792(6) no . 2_655
C3 C3 2.791(6) no . 2_655
C3 C6 3.580(6) no . .
C3 C9 3.471(6) no . .
C4 C6 3.315(6) no . 2_655
C4 C9 3.482(6) no . 2_655
C5 C5 2.792(6) no . 2_655
C5 C6 3.259(6) no . 2_655
C5 C9 3.544(6) no . 2_655
C6 C9 3.421(6) no . 2_655
I3 C1 3.533(4) no . 8_555
O1 C14 3.428(7) no . 5_545
C1 I3 3.533(4) no . 8_454
C11 C13 3.548(8) no . 3_565
C12 C13 3.528(9) no . 3_565
C13 C11 3.548(8) no . 3_565
C13 C12 3.528(9) no . 3_565
C14 O1 3.428(7) no . 5_455
Fe1 H3 3.2997 no . .
O1 H3 2.6681 no . .
C1 H3 2.4875 no . .
C2 H1A 2.5664 no . .
C2 H1B 2.6397 no . .
C2 H1C 3.1949 no . .
C2 H3 3.2783 no . 2_655
C3 H1A 2.6634 no . .
C3 H1B 2.7706 no . .
C3 H9 3.5808 no . .
C3 H10 3.4979 no . .
C4 H3 3.2797 no . 2_655
C4 H6 2.8885 no . .
C4 H6 3.4490 no . 2_655
C4 H9 2.9073 no . .
C5 H3 2.7052 no . .
C5 H6 3.4356 no . 2_655
C5 H7 3.2237 no . .
C5 H8 3.2321 no . .
C6 H8 3.2312 no . .
C6 H9 3.2254 no . .
C7 H9 3.2240 no . .
C7 H13 3.5062 no . .
C8 H6 3.2321 no . .
C8 H12 3.5385 no . .
C9 H3 3.4650 no . .
C9 H6 3.2258 no . .
C9 H6 3.3082 no . 2_655
C9 H7 3.2227 no . .
C10 H3 3.0854 no . .
C10 H12 3.1958 no . .
C10 H13 3.1854 no . .
C11 H3 3.1538 no . .
C11 H13 3.2210 no . .
C11 H14 3.1792 no . .
C12 H8 3.5346 no . .
C12 H10 3.1970 no . .
C12 H14 3.1864 no . .
C13 H7 3.4836 no . .
C13 H10 3.1814 no . .
C13 H11 3.2213 no . .
C14 H11 3.1837 no . .
C14 H12 3.1852 no . .
H1A H3 2.2191 no . .
H1A H11 3.5432 no . .
H1B H3 2.3153 no . .
H1B H10 3.3203 no . .
H1C H3 3.4552 no . .
H3 H9 3.5612 no . .
H3 H10 2.7331 no . .
H3 H11 2.8736 no . .
H6 H7 2.5297 no . .
H6 H9 3.2358 no . 2_655
H6 H14 3.5720 no . .
H7 H8 2.5594 no . .
H7 H13 3.3887 no . .
H8 H9 2.5394 no . .
H8 H12 3.4462 no . .
H10 H11 2.5096 no . .
H10 H14 2.5035 no . .
H11 H12 2.5578 no . .
H12 H13 2.5599 no . .
H13 H14 2.4888 no . .
I1 H1C 3.3133 no . 6_555
I1 H6 3.3563 no . .
I1 H7 3.1567 no . 6_545
I1 H8 3.4679 no . 6_545
I1 H10 3.2491 no . .
I1 H10 3.5273 no . 2_555
I1 H12 3.2448 no . 4_565
I1 H14 3.5453 no . .
I1 H14 3.2473 no . 2_555
I2 H7 3.5688 no . 6_545
I2 H8 3.5582 no . 4_565
I2 H9 3.4439 no . 2_655
I2 H12 3.2547 no . 4_565
I2 H13 3.2824 no . 6_545
I3 H1A 3.2586 no . 2_655
I3 H1A 3.3107 no . 8_555
I3 H1B 3.2353 no . 8_555
I3 H1C 3.4697 no . 8_555
I3 H3 3.5912 no . 2_655
I3 H8 3.3198 no . 4_565
I3 H9 3.5371 no . 2_655
I3 H9 3.4676 no . 4_565
I3 H11 3.2869 no . 2_655
I3 H11 3.4773 no . 8_555
I3 H13 3.3332 no . 6_545
O1 H6 3.4647 no . 6_545
O1 H7 3.2606 no . 6_545
O1 H13 3.4695 no . 5_545
O1 H14 2.6703 no . 5_545
O1 H14 3.0562 no . 6_545
C1 H6 3.0287 no . 6_545
C1 H7 3.2884 no . 6_545
C1 H11 3.2828 no . 7_555
C1 H14 3.3666 no . 5_545
C2 H7 3.5169 no . 6_545
C2 H14 3.5613 no . 5_545
C6 H1B 3.1814 no . 6_555
C6 H1C 3.4733 no . 6_555
C7 H1B 3.1270 no . 6_555
C11 H1A 3.4571 no . 7_555
C11 H1C 3.5266 no . 7_555
C11 H13 3.4917 no . 3_565
C12 H1C 3.5850 no . 7_555
C14 H12 3.4756 no . 3_565
H1A I3 3.2586 no . 2_655
H1A I3 3.3107 no . 8_454
H1A C11 3.4571 no . 7_555
H1A H11 2.6973 no . 7_555
H1A H13 3.2549 no . 5_545
H1A H14 3.5989 no . 5_545
H1B I3 3.2353 no . 8_454
H1B C6 3.1814 no . 6_545
H1B C7 3.1270 no . 6_545
H1B H6 2.6994 no . 6_545
H1B H7 2.5826 no . 6_545
H1C I1 3.3133 no . 6_545
H1C I3 3.4697 no . 8_454
H1C C6 3.4733 no . 6_545
H1C C11 3.5266 no . 7_555
H1C C12 3.5850 no . 7_555
H1C H6 2.6579 no . 6_545
H1C H11 2.9772 no . 7_555
H1C H12 3.1039 no . 7_555
H1C H14 3.1700 no . 5_545
H3 I3 3.5912 no . 2_655
H6 I1 3.3563 no . .
H6 O1 3.4647 no . 6_555
H6 C1 3.0287 no . 6_555
H6 H1B 2.6994 no . 6_555
H6 H1C 2.6579 no . 6_555
H7 I1 3.1567 no . 6_555
H7 I2 3.5688 no . 6_555
H7 O1 3.2606 no . 6_555
H7 C1 3.2884 no . 6_555
H7 C2 3.5169 no . 6_555
H7 H1B 2.5826 no . 6_555
H8 I1 3.4679 no . 6_555
H8 I2 3.5582 no . 4_564
H8 I3 3.3198 no . 4_564
H9 I2 3.4439 no . 2_655
H9 I3 3.5371 no . 2_655
H9 I3 3.4676 no . 4_564
H10 I1 3.2491 no . .
H10 I1 3.5273 no . 2_555
H11 I3 3.2869 no . 2_655
H11 I3 3.4773 no . 8_454
H11 C1 3.2828 no . 7_555
H11 H1A 2.6973 no . 7_555
H11 H1C 2.9772 no . 7_555
H11 H13 3.4921 no . 3_565
H12 I1 3.2448 no . 4_564
H12 I2 3.2547 no . 4_564
H12 C14 3.4756 no . 3_565
H12 H1C 3.1039 no . 7_555
H13 I2 3.2824 no . 6_555
H13 I3 3.3332 no . 6_555
H13 O1 3.4695 no . 5_455
H13 C11 3.4917 no . 3_565
H13 H1A 3.2549 no . 5_455
H13 H11 3.4921 no . 3_565
H14 I1 3.5453 no . .
H14 I1 3.2473 no . 2_555
H14 O1 2.6703 no . 5_455
H14 O1 3.0562 no . 6_555
H14 C1 3.3666 no . 5_455
H14 C2 3.5613 no . 5_455
H14 H1A 3.5989 no . 5_455
H14 H1C 3.1700 no . 5_455
H14 H14 3.5718 no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FcV_I3_rod_CHCl3
_database_code_depnum_ccdc_archive 'CCDC 987994'
_audit_update_record             
;
2014-02-20 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H18 Fe I3 O2'
_chemical_formula_moiety         'C18 H18 Fe O2 +, I3 -'
_chemical_formula_weight         702.90
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.87557(18)
_cell_length_b                   10.32460(19)
_cell_length_c                   10.3781(2)
_cell_angle_alpha                84.8912(7)
_cell_angle_beta                 79.7892(7)
_cell_angle_gamma                88.3020(7)
_cell_volume                     1037.16(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16123
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654.00
_exptl_absorpt_coefficient_mu    5.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17964
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4751
_reflns_number_gt                4439
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1116
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4751
_refine_ls_number_parameters     219
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0750P)²+1.0935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         4.490
_refine_diff_density_min         -0.920
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.07113(3) 0.41137(3) 0.17609(3) 0.03988(11) Uani 1.0 2 d . . .
I2 I 0.05962(2) 0.69013(2) 0.20034(2) 0.02580(10) Uani 1.0 2 d . . .
I3 I 0.05177(2) 0.97287(2) 0.21996(2) 0.02927(10) Uani 1.0 2 d . . .
Fe1 Fe 0.43314(4) 0.30731(4) -0.18117(4) 0.01670(12) Uani 1.0 2 d . . .
O1 O 0.3818(3) 0.1994(3) 0.4539(3) 0.0298(6) Uani 1.0 2 d . . .
O2 O 0.6409(3) 0.2072(3) 0.4566(3) 0.0283(6) Uani 1.0 2 d . . .
C1 C 0.2375(4) 0.1890(6) 0.4583(4) 0.0451(11) Uani 1.0 2 d . . .
C2 C 0.4646(4) 0.1945(3) 0.3344(3) 0.0205(6) Uani 1.0 2 d . . .
C3 C 0.4185(3) 0.1865(3) 0.2169(3) 0.0184(6) Uani 1.0 2 d . . .
C4 C 0.5146(3) 0.1798(3) 0.0990(3) 0.0163(6) Uani 1.0 2 d . . .
C5 C 0.4649(3) 0.1629(3) -0.0240(3) 0.0155(6) Uani 1.0 2 d . . .
C6 C 0.5496(4) 0.1406(3) -0.1478(3) 0.0188(6) Uani 1.0 2 d . . .
C7 C 0.4621(4) 0.1237(3) -0.2407(3) 0.0201(6) Uani 1.0 2 d . . .
C8 C 0.3238(4) 0.1395(3) -0.1769(3) 0.0217(6) Uani 1.0 2 d . . .
C9 C 0.3253(4) 0.1663(3) -0.0446(3) 0.0191(6) Uani 1.0 2 d . . .
C10 C 0.5124(6) 0.4950(4) -0.1783(5) 0.0484(12) Uani 1.0 2 d . . .
C11 C 0.5625(5) 0.4512(4) -0.2943(5) 0.0460(11) Uani 1.0 2 d . . .
C12 C 0.4571(6) 0.4237(4) -0.3548(4) 0.0417(10) Uani 1.0 2 d . . .
C13 C 0.3311(5) 0.4507(4) -0.2766(7) 0.0588(17) Uani 1.0 2 d . . .
C14 C 0.3698(8) 0.4978(4) -0.1560(6) 0.069(2) Uani 1.0 2 d . . .
C15 C 0.7848(4) 0.2122(5) 0.4630(4) 0.0353(9) Uani 1.0 2 d . . .
C16 C 0.6069(4) 0.1972(3) 0.3366(3) 0.0207(6) Uani 1.0 2 d . . .
C17 C 0.7015(4) 0.1907(3) 0.2202(3) 0.0203(6) Uani 1.0 2 d . . .
C18 C 0.6537(4) 0.1810(3) 0.1020(3) 0.0197(6) Uani 1.0 2 d . . .
H1A H 0.2181 0.1054 0.4279 0.0541 Uiso 1.0 2 calc R . .
H1B H 0.2058 0.2601 0.4014 0.0541 Uiso 1.0 2 calc R . .
H1C H 0.1892 0.1943 0.5488 0.0541 Uiso 1.0 2 calc R . .
H3 H 0.3227 0.1854 0.2155 0.0220 Uiso 1.0 2 calc R . .
H15A H 0.8243 0.2907 0.4118 0.0424 Uiso 1.0 2 calc R . .
H15B H 0.8321 0.1351 0.4269 0.0424 Uiso 1.0 2 calc R . .
H15C H 0.7960 0.2141 0.5548 0.0424 Uiso 1.0 2 calc R . .
H17 H 0.7974 0.1929 0.2210 0.0243 Uiso 1.0 2 calc R . .
H18 H 0.7180 0.1752 0.0229 0.0236 Uiso 1.0 2 calc R . .
H6 H 0.6473 0.1376 -0.1650 0.0226 Uiso 1.0 2 calc R . .
H7 H 0.4913 0.1052 -0.3295 0.0242 Uiso 1.0 2 calc R . .
H8 H 0.2442 0.1334 -0.2155 0.0260 Uiso 1.0 2 calc R . .
H9 H 0.2467 0.1834 0.0192 0.0229 Uiso 1.0 2 calc R . .
H10 H 0.5671 0.5209 -0.1187 0.0581 Uiso 1.0 2 calc R . .
H11 H 0.6574 0.4408 -0.3293 0.0552 Uiso 1.0 2 calc R . .
H12 H 0.4676 0.3907 -0.4387 0.0500 Uiso 1.0 2 calc R . .
H13 H 0.2414 0.4413 -0.2955 0.0706 Uiso 1.0 2 calc R . .
H14 H 0.3097 0.5239 -0.0804 0.0828 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 I2 2.9085(4) yes . .
I2 I3 2.9421(3) yes . .
Fe1 C5 2.169(3) yes . .
Fe1 C6 2.079(3) yes . .
Fe1 C7 2.042(3) yes . .
Fe1 C8 2.061(4) yes . .
Fe1 C9 2.110(3) yes . .
Fe1 C10 2.115(5) yes . .
Fe1 C11 2.118(5) yes . .
Fe1 C12 2.056(4) yes . .
Fe1 C13 2.047(6) yes . .
Fe1 C14 2.070(5) yes . .
O1 C1 1.425(5) yes . .
O1 C2 1.364(4) yes . .
O2 C15 1.436(5) yes . .
O2 C16 1.359(5) yes . .
C2 C3 1.384(5) yes . .
C2 C16 1.410(5) yes . .
C3 C4 1.415(4) yes . .
C4 C5 1.472(5) yes . .
C4 C18 1.380(5) yes . .
C5 C6 1.437(4) yes . .
C5 C9 1.431(5) yes . .
C6 C7 1.428(5) yes . .
C7 C8 1.420(5) yes . .
C8 C9 1.427(5) yes . .
C10 C11 1.331(7) yes . .
C10 C14 1.385(9) yes . .
C11 C12 1.356(8) yes . .
C12 C13 1.395(7) yes . .
C13 C14 1.496(9) yes . .
C16 C17 1.396(4) yes . .
C17 C18 1.402(5) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I1 I2 I3 178.876(10) yes . . .
C5 Fe1 C6 39.46(11) yes . . .
C5 Fe1 C7 66.96(12) yes . . .
C5 Fe1 C8 66.51(13) yes . . .
C5 Fe1 C9 39.04(12) yes . . .
C5 Fe1 C10 117.34(17) yes . . .
C5 Fe1 C11 132.38(17) yes . . .
C5 Fe1 C12 163.45(15) yes . . .
C5 Fe1 C13 156.78(17) yes . . .
C5 Fe1 C14 124.93(17) yes . . .
C6 Fe1 C7 40.53(14) yes . . .
C6 Fe1 C8 67.58(13) yes . . .
C6 Fe1 C9 66.64(12) yes . . .
C6 Fe1 C10 121.38(18) yes . . .
C6 Fe1 C11 109.14(15) yes . . .
C6 Fe1 C12 124.65(15) yes . . .
C6 Fe1 C13 160.6(2) yes . . .
C6 Fe1 C14 154.3(3) yes . . .
C7 Fe1 C8 40.49(13) yes . . .
C7 Fe1 C9 67.40(12) yes . . .
C7 Fe1 C10 148.67(16) yes . . .
C7 Fe1 C11 115.56(15) yes . . .
C7 Fe1 C12 103.48(15) yes . . .
C7 Fe1 C13 122.8(2) yes . . .
C7 Fe1 C14 165.1(3) yes . . .
C8 Fe1 C9 39.99(13) yes . . .
C8 Fe1 C10 170.31(17) yes . . .
C8 Fe1 C11 147.83(17) yes . . .
C8 Fe1 C12 115.71(17) yes . . .
C8 Fe1 C13 106.18(17) yes . . .
C8 Fe1 C14 131.7(3) yes . . .
C9 Fe1 C10 137.21(17) yes . . .
C9 Fe1 C11 170.39(18) yes . . .
C9 Fe1 C12 151.69(18) yes . . .
C9 Fe1 C13 121.24(16) yes . . .
C9 Fe1 C14 115.11(18) yes . . .
C10 Fe1 C11 36.64(19) yes . . .
C10 Fe1 C12 63.44(19) yes . . .
C10 Fe1 C13 66.6(2) yes . . .
C10 Fe1 C14 38.6(3) yes . . .
C11 Fe1 C12 37.9(2) yes . . .
C11 Fe1 C13 65.69(18) yes . . .
C11 Fe1 C14 64.6(2) yes . . .
C12 Fe1 C13 39.8(2) yes . . .
C12 Fe1 C14 67.08(19) yes . . .
C13 Fe1 C14 42.6(3) yes . . .
C1 O1 C2 117.1(3) yes . . .
C15 O2 C16 117.3(3) yes . . .
O1 C2 C3 124.9(3) yes . . .
O1 C2 C16 114.9(3) yes . . .
C3 C2 C16 120.2(3) yes . . .
C2 C3 C4 119.9(3) yes . . .
C3 C4 C5 119.4(3) yes . . .
C3 C4 C18 119.7(3) yes . . .
C5 C4 C18 120.8(3) yes . . .
Fe1 C5 C4 129.3(2) yes . . .
Fe1 C5 C6 66.90(16) yes . . .
Fe1 C5 C9 68.28(17) yes . . .
C4 C5 C6 125.8(3) yes . . .
C4 C5 C9 127.4(3) yes . . .
C6 C5 C9 106.8(3) yes . . .
Fe1 C6 C5 73.64(17) yes . . .
Fe1 C6 C7 68.34(17) yes . . .
C5 C6 C7 108.5(3) yes . . .
Fe1 C7 C6 71.13(18) yes . . .
Fe1 C7 C8 70.48(18) yes . . .
C6 C7 C8 107.9(3) yes . . .
Fe1 C8 C7 69.03(18) yes . . .
Fe1 C8 C9 71.86(19) yes . . .
C7 C8 C9 108.1(3) yes . . .
Fe1 C9 C5 72.69(17) yes . . .
Fe1 C9 C8 68.15(17) yes . . .
C5 C9 C8 108.6(3) yes . . .
Fe1 C10 C11 71.8(3) yes . . .
Fe1 C10 C14 68.9(3) yes . . .
C11 C10 C14 111.0(5) yes . . .
Fe1 C11 C10 71.6(3) yes . . .
Fe1 C11 C12 68.6(3) yes . . .
C10 C11 C12 109.5(5) yes . . .
Fe1 C12 C11 73.5(3) yes . . .
Fe1 C12 C13 69.8(3) yes . . .
C11 C12 C13 110.4(5) yes . . .
Fe1 C13 C12 70.5(3) yes . . .
Fe1 C13 C14 69.5(3) yes . . .
C12 C13 C14 104.0(5) yes . . .
Fe1 C14 C10 72.4(3) yes . . .
Fe1 C14 C13 67.9(3) yes . . .
C10 C14 C13 105.0(5) yes . . .
O2 C16 C2 115.5(3) yes . . .
O2 C16 C17 124.7(3) yes . . .
C2 C16 C17 119.9(3) yes . . .
C16 C17 C18 119.4(3) yes . . .
C4 C18 C17 120.9(3) yes . . .
O1 C1 H1A 109.476 no . . .
O1 C1 H1B 109.468 no . . .
O1 C1 H1C 109.467 no . . .
H1A C1 H1B 109.475 no . . .
H1A C1 H1C 109.474 no . . .
H1B C1 H1C 109.467 no . . .
C2 C3 H3 120.075 no . . .
C4 C3 H3 120.073 no . . .
Fe1 C6 H6 123.869 no . . .
C5 C6 H6 125.739 no . . .
C7 C6 H6 125.729 no . . .
Fe1 C7 H7 123.965 no . . .
C6 C7 H7 126.050 no . . .
C8 C7 H7 126.050 no . . .
Fe1 C8 H8 124.736 no . . .
C7 C8 H8 125.966 no . . .
C9 C8 H8 125.965 no . . .
Fe1 C9 H9 125.040 no . . .
C5 C9 H9 125.678 no . . .
C8 C9 H9 125.690 no . . .
Fe1 C10 H10 126.405 no . . .
C11 C10 H10 124.484 no . . .
C14 C10 H10 124.480 no . . .
Fe1 C11 H11 126.170 no . . .
C10 C11 H11 125.264 no . . .
C12 C11 H11 125.268 no . . .
Fe1 C12 H12 123.445 no . . .
C11 C12 H12 124.786 no . . .
C13 C12 H12 124.785 no . . .
Fe1 C13 H13 123.782 no . . .
C12 C13 H13 127.981 no . . .
C14 C13 H13 127.980 no . . .
Fe1 C14 H14 123.862 no . . .
C10 C14 H14 127.496 no . . .
C13 C14 H14 127.485 no . . .
O2 C15 H15A 109.476 no . . .
O2 C15 H15B 109.474 no . . .
O2 C15 H15C 109.467 no . . .
H15A C15 H15B 109.473 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.465 no . . .
C16 C17 H17 120.277 no . . .
C18 C17 H17 120.275 no . . .
C4 C18 H18 119.530 no . . .
C17 C18 H18 119.522 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 Fe1 C6 C5 -0.00(13) no . . . .
C5 Fe1 C6 C7 118.2(3) no . . . .
C6 Fe1 C5 C4 118.2(3) no . . . .
C6 Fe1 C5 C6 0.00(15) no . . . .
C6 Fe1 C5 C9 -120.5(3) no . . . .
C5 Fe1 C7 C6 -37.48(11) no . . . .
C5 Fe1 C7 C8 80.28(13) no . . . .
C7 Fe1 C5 C4 156.7(3) no . . . .
C7 Fe1 C5 C6 38.48(13) no . . . .
C7 Fe1 C5 C9 -82.03(14) no . . . .
C5 Fe1 C8 C7 -81.47(14) no . . . .
C5 Fe1 C8 C9 36.89(12) no . . . .
C8 Fe1 C5 C4 -159.0(3) no . . . .
C8 Fe1 C5 C6 82.73(14) no . . . .
C8 Fe1 C5 C9 -37.78(12) no . . . .
C5 Fe1 C9 C5 0.00(13) no . . . .
C5 Fe1 C9 C8 -119.1(3) no . . . .
C9 Fe1 C5 C4 -121.3(3) no . . . .
C9 Fe1 C5 C6 120.5(3) no . . . .
C9 Fe1 C5 C9 0.00(14) no . . . .
C5 Fe1 C10 C11 125.19(19) no . . . .
C5 Fe1 C10 C14 -112.68(19) no . . . .
C10 Fe1 C5 C4 11.1(3) no . . . .
C10 Fe1 C5 C6 -107.11(18) no . . . .
C10 Fe1 C5 C9 132.38(17) no . . . .
C5 Fe1 C11 C10 -79.3(3) no . . . .
C5 Fe1 C11 C12 160.13(13) no . . . .
C11 Fe1 C5 C4 52.4(3) no . . . .
C11 Fe1 C5 C6 -65.8(3) no . . . .
C11 Fe1 C5 C9 173.69(18) no . . . .
C5 Fe1 C13 C12 -178.8(3) no . . . .
C5 Fe1 C13 C14 67.1(5) no . . . .
C13 Fe1 C5 C4 -83.1(5) no . . . .
C13 Fe1 C5 C6 158.7(5) no . . . .
C13 Fe1 C5 C9 38.2(5) no . . . .
C5 Fe1 C14 C10 91.3(3) no . . . .
C5 Fe1 C14 C13 -153.70(13) no . . . .
C14 Fe1 C5 C4 -33.5(4) no . . . .
C14 Fe1 C5 C6 -151.8(3) no . . . .
C14 Fe1 C5 C9 87.7(3) no . . . .
C6 Fe1 C7 C6 0.00(12) no . . . .
C6 Fe1 C7 C8 117.8(2) no . . . .
C7 Fe1 C6 C5 -118.2(2) no . . . .
C7 Fe1 C6 C7 0.00(13) no . . . .
C6 Fe1 C8 C7 -38.47(12) no . . . .
C6 Fe1 C8 C9 79.90(15) no . . . .
C8 Fe1 C6 C5 -79.80(14) no . . . .
C8 Fe1 C6 C7 38.43(12) no . . . .
C6 Fe1 C9 C5 36.62(13) no . . . .
C6 Fe1 C9 C8 -82.43(15) no . . . .
C9 Fe1 C6 C5 -36.23(13) no . . . .
C9 Fe1 C6 C7 82.00(14) no . . . .
C6 Fe1 C10 C11 79.8(3) no . . . .
C6 Fe1 C10 C14 -158.04(15) no . . . .
C10 Fe1 C6 C5 96.1(2) no . . . .
C10 Fe1 C6 C7 -145.71(17) no . . . .
C6 Fe1 C11 C10 -117.19(19) no . . . .
C6 Fe1 C11 C12 122.27(17) no . . . .
C11 Fe1 C6 C5 134.50(18) no . . . .
C11 Fe1 C6 C7 -107.27(18) no . . . .
C6 Fe1 C12 C11 -76.2(3) no . . . .
C6 Fe1 C12 C13 164.06(14) no . . . .
C12 Fe1 C6 C5 173.63(18) no . . . .
C12 Fe1 C6 C7 -68.1(3) no . . . .
C6 Fe1 C14 C10 47.4(5) no . . . .
C6 Fe1 C14 C13 162.4(3) no . . . .
C14 Fe1 C6 C5 63.5(5) no . . . .
C14 Fe1 C6 C7 -178.3(4) no . . . .
C7 Fe1 C8 C7 0.00(14) no . . . .
C7 Fe1 C8 C9 118.4(3) no . . . .
C8 Fe1 C7 C6 -117.8(3) no . . . .
C8 Fe1 C7 C8 0.00(15) no . . . .
C7 Fe1 C9 C5 80.81(15) no . . . .
C7 Fe1 C9 C8 -38.24(13) no . . . .
C9 Fe1 C7 C6 -79.99(14) no . . . .
C9 Fe1 C7 C8 37.78(13) no . . . .
C7 Fe1 C10 C11 35.1(5) no . . . .
C7 Fe1 C10 C14 157.2(2) no . . . .
C10 Fe1 C7 C6 67.7(4) no . . . .
C10 Fe1 C7 C8 -174.6(3) no . . . .
C7 Fe1 C11 C10 -160.65(16) no . . . .
C7 Fe1 C11 C12 78.8(2) no . . . .
C11 Fe1 C7 C6 90.00(19) no . . . .
C11 Fe1 C7 C8 -152.24(18) no . . . .
C7 Fe1 C12 C11 -114.49(17) no . . . .
C7 Fe1 C12 C13 125.73(17) no . . . .
C12 Fe1 C7 C6 128.27(17) no . . . .
C12 Fe1 C7 C8 -113.97(18) no . . . .
C7 Fe1 C13 C12 -70.0(3) no . . . .
C7 Fe1 C13 C14 175.97(12) no . . . .
C13 Fe1 C7 C6 166.44(17) no . . . .
C13 Fe1 C7 C8 -75.8(2) no . . . .
C8 Fe1 C9 C5 119.1(3) no . . . .
C8 Fe1 C9 C8 -0.00(15) no . . . .
C9 Fe1 C8 C7 -118.4(3) no . . . .
C9 Fe1 C8 C9 -0.00(14) no . . . .
C8 Fe1 C11 C10 164.73(19) no . . . .
C8 Fe1 C11 C12 44.2(4) no . . . .
C11 Fe1 C8 C7 52.1(4) no . . . .
C11 Fe1 C8 C9 170.5(3) no . . . .
C8 Fe1 C12 C11 -155.68(14) no . . . .
C8 Fe1 C12 C13 84.54(19) no . . . .
C12 Fe1 C8 C7 80.48(19) no . . . .
C12 Fe1 C8 C9 -161.16(16) no . . . .
C8 Fe1 C13 C12 -110.94(19) no . . . .
C8 Fe1 C13 C14 135.02(15) no . . . .
C13 Fe1 C8 C7 122.0(2) no . . . .
C13 Fe1 C8 C9 -119.6(2) no . . . .
C8 Fe1 C14 C10 179.68(14) no . . . .
C8 Fe1 C14 C13 -65.4(3) no . . . .
C14 Fe1 C8 C7 161.8(2) no . . . .
C14 Fe1 C8 C9 -79.8(3) no . . . .
C9 Fe1 C10 C11 168.42(15) no . . . .
C9 Fe1 C10 C14 -69.5(4) no . . . .
C10 Fe1 C9 C5 -75.0(3) no . . . .
C10 Fe1 C9 C8 166.0(3) no . . . .
C9 Fe1 C12 C11 178.4(2) no . . . .
C9 Fe1 C12 C13 58.6(4) no . . . .
C12 Fe1 C9 C5 156.9(3) no . . . .
C12 Fe1 C9 C8 37.8(4) no . . . .
C9 Fe1 C13 C12 -151.74(15) no . . . .
C9 Fe1 C13 C14 94.22(19) no . . . .
C13 Fe1 C9 C5 -163.4(3) no . . . .
C13 Fe1 C9 C8 77.5(3) no . . . .
C9 Fe1 C14 C10 135.37(18) no . . . .
C9 Fe1 C14 C13 -109.67(19) no . . . .
C14 Fe1 C9 C5 -115.2(3) no . . . .
C14 Fe1 C9 C8 125.7(3) no . . . .
C10 Fe1 C11 C10 -0.0(3) no . . . .
C10 Fe1 C11 C12 -120.5(4) no . . . .
C11 Fe1 C10 C11 -0.0(3) no . . . .
C11 Fe1 C10 C14 122.1(4) no . . . .
C10 Fe1 C12 C11 35.07(19) no . . . .
C10 Fe1 C12 C13 -84.7(3) no . . . .
C12 Fe1 C10 C11 -36.2(2) no . . . .
C12 Fe1 C10 C14 85.9(3) no . . . .
C10 Fe1 C13 C12 76.0(3) no . . . .
C10 Fe1 C13 C14 -38.07(18) no . . . .
C13 Fe1 C10 C11 -80.2(3) no . . . .
C13 Fe1 C10 C14 42.0(3) no . . . .
C10 Fe1 C14 C10 -0.0(3) no . . . .
C10 Fe1 C14 C13 115.0(4) no . . . .
C14 Fe1 C10 C11 -122.1(5) no . . . .
C14 Fe1 C10 C14 0.0(3) no . . . .
C11 Fe1 C12 C11 -0.0(2) no . . . .
C11 Fe1 C12 C13 -119.8(4) no . . . .
C12 Fe1 C11 C10 120.5(4) no . . . .
C12 Fe1 C11 C12 -0.00(19) no . . . .
C11 Fe1 C13 C12 35.8(2) no . . . .
C11 Fe1 C13 C14 -78.3(2) no . . . .
C13 Fe1 C11 C10 83.0(3) no . . . .
C13 Fe1 C11 C12 -37.5(3) no . . . .
C11 Fe1 C14 C10 -34.0(2) no . . . .
C11 Fe1 C14 C13 80.9(3) no . . . .
C14 Fe1 C11 C10 35.8(3) no . . . .
C14 Fe1 C11 C12 -84.7(3) no . . . .
C12 Fe1 C13 C12 0.0(2) no . . . .
C12 Fe1 C13 C14 -114.0(4) no . . . .
C13 Fe1 C12 C11 119.8(4) no . . . .
C13 Fe1 C12 C13 -0.0(3) no . . . .
C12 Fe1 C14 C10 -75.6(3) no . . . .
C12 Fe1 C14 C13 39.4(2) no . . . .
C14 Fe1 C12 C11 77.6(3) no . . . .
C14 Fe1 C12 C13 -42.2(3) no . . . .
C13 Fe1 C14 C10 -115.0(4) no . . . .
C13 Fe1 C14 C13 0.00(19) no . . . .
C14 Fe1 C13 C12 114.0(4) no . . . .
C14 Fe1 C13 C14 0.0(3) no . . . .
C1 O1 C2 C3 3.2(5) no . . . .
C1 O1 C2 C16 -176.3(4) no . . . .
C15 O2 C16 C2 -179.1(3) no . . . .
C15 O2 C16 C17 0.4(5) no . . . .
O1 C2 C3 C4 -178.9(3) no . . . .
O1 C2 C16 O2 -1.4(4) no . . . .
O1 C2 C16 C17 179.0(3) no . . . .
C3 C2 C16 O2 179.0(3) no . . . .
C3 C2 C16 C17 -0.5(5) no . . . .
C16 C2 C3 C4 0.5(5) no . . . .
C2 C3 C4 C5 176.1(3) no . . . .
C2 C3 C4 C18 0.2(5) no . . . .
C3 C4 C5 Fe1 99.0(3) no . . . .
C3 C4 C5 C6 -172.9(3) no . . . .
C3 C4 C5 C9 7.7(5) no . . . .
C3 C4 C18 C17 -1.0(5) no . . . .
C5 C4 C18 C17 -176.9(3) no . . . .
C18 C4 C5 Fe1 -85.1(4) no . . . .
C18 C4 C5 C6 3.0(5) no . . . .
C18 C4 C5 C9 -176.5(3) no . . . .
Fe1 C5 C6 Fe1 0.000(13) no . . . .
Fe1 C5 C6 C7 -59.72(16) no . . . .
Fe1 C5 C9 Fe1 0.000(12) no . . . .
Fe1 C5 C9 C8 58.90(16) no . . . .
C4 C5 C6 Fe1 -122.8(3) no . . . .
C4 C5 C6 C7 177.5(3) no . . . .
C4 C5 C9 Fe1 123.7(3) no . . . .
C4 C5 C9 C8 -177.4(3) no . . . .
C6 C5 C9 Fe1 -55.9(2) no . . . .
C6 C5 C9 C8 3.0(3) no . . . .
C9 C5 C6 Fe1 56.7(2) no . . . .
C9 C5 C6 C7 -3.0(3) no . . . .
Fe1 C6 C7 Fe1 0.000(11) no . . . .
Fe1 C6 C7 C8 -61.21(16) no . . . .
C5 C6 C7 Fe1 63.1(2) no . . . .
C5 C6 C7 C8 1.9(3) no . . . .
Fe1 C7 C8 Fe1 0.000(13) no . . . .
Fe1 C7 C8 C9 -61.59(18) no . . . .
C6 C7 C8 Fe1 61.6(2) no . . . .
C6 C7 C8 C9 0.0(4) no . . . .
Fe1 C8 C9 Fe1 -0.000(12) no . . . .
Fe1 C8 C9 C5 -61.73(18) no . . . .
C7 C8 C9 Fe1 59.8(2) no . . . .
C7 C8 C9 C5 -1.9(4) no . . . .
Fe1 C10 C11 Fe1 -0.000(12) no . . . .
Fe1 C10 C11 C12 58.3(3) no . . . .
Fe1 C10 C14 Fe1 0.000(12) no . . . .
Fe1 C10 C14 C13 -60.4(2) no . . . .
C11 C10 C14 Fe1 59.5(4) no . . . .
C11 C10 C14 C13 -0.9(5) no . . . .
C14 C10 C11 Fe1 -57.9(4) no . . . .
C14 C10 C11 C12 0.4(5) no . . . .
Fe1 C11 C12 Fe1 0.000(12) no . . . .
Fe1 C11 C12 C13 60.4(3) no . . . .
C10 C11 C12 Fe1 -60.1(4) no . . . .
C10 C11 C12 C13 0.3(5) no . . . .
Fe1 C12 C13 Fe1 -0.000(14) no . . . .
Fe1 C12 C13 C14 61.9(3) no . . . .
C11 C12 C13 Fe1 -62.7(3) no . . . .
C11 C12 C13 C14 -0.8(5) no . . . .
Fe1 C13 C14 Fe1 0.000(11) no . . . .
Fe1 C13 C14 C10 63.5(3) no . . . .
C12 C13 C14 Fe1 -62.5(3) no . . . .
C12 C13 C14 C10 1.0(5) no . . . .
O2 C16 C17 C18 -179.8(3) no . . . .
C2 C16 C17 C18 -0.3(5) no . . . .
C16 C17 C18 C4 1.0(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 2.568(4) no . .
C1 C3 2.810(5) no . .
C2 C18 2.787(4) no . .
C3 C9 3.042(5) no . .
C3 C17 2.802(5) no . .
C4 C16 2.798(5) no . .
C6 C18 3.020(5) no . .
C15 C17 2.815(6) no . .
O1 C7 3.420(4) no . 1_556
O1 C12 3.362(6) no . 1_556
O2 C7 3.372(4) no . 1_556
O2 C12 3.377(5) no . 1_556
C2 C7 3.527(5) no . 2_655
C2 C10 3.456(6) no . 2_665
C3 C6 3.507(5) no . 2_655
C3 C7 3.383(5) no . 2_655
C3 C10 3.354(6) no . 2_665
C4 C6 3.363(4) no . 2_655
C4 C7 3.361(4) no . 2_655
C4 C10 3.519(6) no . 2_665
C5 C5 3.424(4) no . 2_655
C5 C6 3.458(4) no . 2_655
C6 C3 3.507(5) no . 2_655
C6 C4 3.363(4) no . 2_655
C6 C5 3.458(4) no . 2_655
C7 O1 3.420(4) no . 1_554
C7 O2 3.372(4) no . 1_554
C7 C2 3.527(5) no . 2_655
C7 C3 3.383(5) no . 2_655
C7 C4 3.361(4) no . 2_655
C7 C18 3.479(5) no . 2_655
C8 C17 3.500(5) no . 2_655
C8 C18 3.341(5) no . 2_655
C10 C2 3.456(6) no . 2_665
C10 C3 3.354(6) no . 2_665
C10 C4 3.519(6) no . 2_665
C12 O1 3.362(6) no . 1_554
C12 O2 3.377(5) no . 1_554
C12 C12 3.257(6) no . 2_664
C14 C16 3.511(6) no . 2_665
C14 C17 3.307(6) no . 2_665
C14 C18 3.407(6) no . 2_665
C16 C14 3.511(6) no . 2_665
C17 C8 3.500(5) no . 2_655
C17 C14 3.307(6) no . 2_665
C18 C7 3.479(5) no . 2_655
C18 C8 3.341(5) no . 2_655
C18 C14 3.407(6) no . 2_665
O1 H3 2.6580 no . .
O2 H17 2.6645 no . .
C1 H3 2.5146 no . .
C2 H1A 2.6169 no . .
C2 H1B 2.6124 no . .
C2 H1C 3.1939 no . .
C2 H17 3.2888 no . .
C3 H1A 2.7650 no . .
C3 H1B 2.7194 no . .
C3 H18 3.2745 no . .
C3 H9 2.8877 no . .
C4 H17 3.2750 no . .
C4 H6 2.8846 no . .
C4 H9 2.9069 no . .
C5 H3 2.6553 no . .
C5 H18 2.6385 no . .
C5 H7 3.2416 no . .
C5 H8 3.2369 no . .
C6 H18 2.6884 no . .
C6 H8 3.2199 no . .
C6 H9 3.2194 no . .
C6 H11 3.5684 no . .
C7 H9 3.2196 no . .
C7 H12 3.2836 no . .
C8 H6 3.2181 no . .
C8 H13 3.3778 no . .
C9 H3 2.7193 no . .
C9 H6 3.2190 no . .
C9 H7 3.2218 no . .
C10 H12 3.1022 no . .
C10 H13 3.2104 no . .
C11 H6 3.5286 no . .
C11 H13 3.1777 no . .
C11 H14 3.1532 no . .
C12 H7 3.2872 no . .
C12 H10 3.1041 no . .
C12 H14 3.2035 no . .
C13 H8 3.3875 no . .
C13 H10 3.2101 no . .
C13 H11 3.1719 no . .
C14 H11 3.1508 no . .
C14 H12 3.2049 no . .
C15 H17 2.5184 no . .
C16 H3 3.2817 no . .
C16 H15A 2.6466 no . .
C16 H15B 2.6040 no . .
C16 H15C 3.1991 no . .
C16 H18 3.2716 no . .
C17 H15A 2.7908 no . .
C17 H15B 2.7043 no . .
C18 H3 3.2727 no . .
C18 H6 2.8585 no . .
H1A H3 2.3503 no . .
H1B H3 2.2518 no . .
H1C H3 3.4847 no . .
H3 H9 2.2940 no . .
H15A H17 2.3606 no . .
H15B H17 2.2495 no . .
H15C H17 3.4882 no . .
H17 H18 2.3491 no . .
H18 H6 2.2532 no . .
H6 H7 2.5418 no . .
H6 H11 3.4243 no . .
H7 H8 2.5370 no . .
H7 H12 3.0796 no . .
H8 H9 2.5395 no . .
H8 H13 3.2144 no . .
H10 H11 2.4171 no . .
H10 H14 2.5017 no . .
H11 H12 2.4467 no . .
H12 H13 2.5223 no . .
H13 H14 2.6588 no . .
I1 H1B 3.1632 no . .
I1 H3 3.4100 no . .
I1 H15A 3.3167 no . 1_455
I1 H17 3.5129 no . 1_455
I1 H9 3.2614 no . .
I1 H10 3.5958 no . 2_665
I1 H13 3.4753 no . 2_565
I1 H14 3.3728 no . .
I2 H1C 3.5147 no . 2_566
I2 H15C 3.3594 no . 2_666
I2 H18 3.1512 no . 2_665
I2 H6 3.3896 no . 2_665
I2 H8 3.4506 no . 2_565
I2 H11 3.4937 no . 2_665
I2 H13 3.2583 no . 2_565
I3 H1A 3.3380 no . 1_565
I3 H1C 3.4471 no . 2_566
I3 H3 3.5015 no . 1_565
I3 H15B 3.3015 no . 1_465
I3 H15C 3.4239 no . 2_666
I3 H17 3.3358 no . 1_465
I3 H18 3.5083 no . 2_665
I3 H6 3.1258 no . 2_665
I3 H8 3.1615 no . 2_565
I3 H9 3.2852 no . 1_565
O1 H7 2.7527 no . 1_556
O1 H8 3.4733 no . 1_556
O1 H12 2.5865 no . 1_556
O2 H7 2.5950 no . 1_556
O2 H11 3.4480 no . 1_556
O2 H12 2.6865 no . 1_556
C1 H15B 3.4963 no . 2_656
C1 H8 3.3943 no . 1_556
C1 H12 3.4906 no . 1_556
C2 H7 3.5816 no . 1_556
C2 H7 3.1158 no . 2_655
C2 H10 3.5727 no . 2_665
C2 H12 3.2451 no . 1_556
C3 H6 3.5323 no . 2_655
C3 H7 3.2877 no . 2_655
C3 H10 3.1007 no . 2_665
C4 H10 3.1856 no . 2_665
C4 H14 3.5354 no . 2_665
C8 H1C 3.3466 no . 1_554
C8 H18 3.4929 no . 2_655
C9 H18 3.5458 no . 2_655
C10 H10 3.0342 no . 2_665
C10 H14 3.4493 no . 2_665
C11 H15C 3.5819 no . 1_554
C11 H12 3.1451 no . 2_664
C12 H12 2.7580 no . 2_664
C13 H15A 3.3631 no . 2_665
C13 H12 3.5518 no . 2_664
C14 H10 3.0129 no . 2_665
C15 H1A 3.3719 no . 2_656
C15 H7 3.4361 no . 1_556
C15 H11 3.4011 no . 1_556
C16 H7 3.5054 no . 1_556
C16 H7 3.3077 no . 2_655
C16 H12 3.2944 no . 1_556
C17 H8 3.3765 no . 2_655
C17 H14 3.1741 no . 2_665
C18 H8 3.5336 no . 2_655
C18 H14 3.0629 no . 2_665
H1A I3 3.3380 no . 1_545
H1A C15 3.3719 no . 2_656
H1A H15B 2.7980 no . 2_656
H1A H15C 3.2938 no . 2_656
H1B I1 3.1632 no . .
H1B H11 3.3765 no . 2_665
H1C I2 3.5147 no . 2_566
H1C I3 3.4471 no . 2_566
H1C C8 3.3466 no . 1_556
H1C H15B 3.3979 no . 2_656
H1C H7 3.5082 no . 1_556
H1C H8 2.6169 no . 1_556
H1C H12 3.4916 no . 1_556
H1C H13 3.2387 no . 1_556
H3 I1 3.4100 no . .
H3 I3 3.5015 no . 1_545
H3 H6 3.4173 no . 2_655
H3 H10 3.2643 no . 2_665
H15A I1 3.3167 no . 1_655
H15A C13 3.3631 no . 2_665
H15A H11 3.3703 no . 1_556
H15A H13 3.0184 no . 2_665
H15B I3 3.3015 no . 1_645
H15B C1 3.4963 no . 2_656
H15B H1A 2.7980 no . 2_656
H15B H1C 3.3979 no . 2_656
H15C I2 3.3594 no . 2_666
H15C I3 3.4239 no . 2_666
H15C C11 3.5819 no . 1_556
H15C H1A 3.2938 no . 2_656
H15C H6 3.0634 no . 1_556
H15C H7 3.2308 no . 1_556
H15C H11 2.9199 no . 1_556
H17 I1 3.5129 no . 1_655
H17 I3 3.3358 no . 1_645
H17 H8 3.4122 no . 2_655
H17 H14 3.3766 no . 2_665
H18 I2 3.1512 no . 2_665
H18 I3 3.5083 no . 2_665
H18 C8 3.4929 no . 2_655
H18 C9 3.5458 no . 2_655
H18 H14 3.2109 no . 2_665
H6 I2 3.3896 no . 2_665
H6 I3 3.1258 no . 2_665
H6 C3 3.5323 no . 2_655
H6 H3 3.4173 no . 2_655
H6 H15C 3.0634 no . 1_554
H7 O1 2.7527 no . 1_554
H7 O2 2.5950 no . 1_554
H7 C2 3.5816 no . 1_554
H7 C2 3.1158 no . 2_655
H7 C3 3.2877 no . 2_655
H7 C15 3.4361 no . 1_554
H7 C16 3.5054 no . 1_554
H7 C16 3.3077 no . 2_655
H7 H1C 3.5082 no . 1_554
H7 H15C 3.2308 no . 1_554
H8 I2 3.4506 no . 2_565
H8 I3 3.1615 no . 2_565
H8 O1 3.4733 no . 1_554
H8 C1 3.3943 no . 1_554
H8 C17 3.3765 no . 2_655
H8 C18 3.5336 no . 2_655
H8 H1C 2.6169 no . 1_554
H8 H17 3.4122 no . 2_655
H9 I1 3.2614 no . .
H9 I3 3.2852 no . 1_545
H10 I1 3.5958 no . 2_665
H10 C2 3.5727 no . 2_665
H10 C3 3.1007 no . 2_665
H10 C4 3.1856 no . 2_665
H10 C10 3.0342 no . 2_665
H10 C14 3.0129 no . 2_665
H10 H3 3.2643 no . 2_665
H10 H10 2.5887 no . 2_665
H10 H14 2.5799 no . 2_665
H11 I2 3.4937 no . 2_665
H11 O2 3.4480 no . 1_554
H11 C15 3.4011 no . 1_554
H11 H1B 3.3765 no . 2_665
H11 H15A 3.3703 no . 1_554
H11 H15C 2.9199 no . 1_554
H11 H12 3.2453 no . 2_664
H12 O1 2.5865 no . 1_554
H12 O2 2.6865 no . 1_554
H12 C1 3.4906 no . 1_554
H12 C2 3.2451 no . 1_554
H12 C11 3.1451 no . 2_664
H12 C12 2.7580 no . 2_664
H12 C13 3.5518 no . 2_664
H12 C16 3.2944 no . 1_554
H12 H1C 3.4916 no . 1_554
H12 H11 3.2453 no . 2_664
H12 H12 2.5316 no . 2_664
H13 I1 3.4753 no . 2_565
H13 I2 3.2583 no . 2_565
H13 H1C 3.2387 no . 1_554
H13 H15A 3.0184 no . 2_665
H14 I1 3.3728 no . .
H14 C4 3.5354 no . 2_665
H14 C10 3.4493 no . 2_665
H14 C17 3.1741 no . 2_665
H14 C18 3.0629 no . 2_665
H14 H17 3.3766 no . 2_665
H14 H18 3.2109 no . 2_665
H14 H10 2.5799 no . 2_665

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
