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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_fcsu2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H30 Fe'
_chemical_formula_weight         710.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.7594(8)
_cell_length_b                   11.2328(5)
_cell_length_c                   18.3713(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.643(2)
_cell_angle_gamma                90.00
_cell_volume                     3131.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.26

_exptl_crystal_description       platelett
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63873
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.45
_reflns_number_total             6412
_reflns_number_gt                5216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'CIF Importer (RSC)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+15.7773P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6412
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.98388(3) 0.34008(5) 0.29524(3) 0.01800(16) Uani 1 1 d . . .
C1F C 0.9690(3) 0.4207(4) 0.3924(2) 0.0250(8) Uani 1 1 d . . .
C2F C 1.0587(3) 0.3918(4) 0.3996(2) 0.0263(9) Uani 1 1 d . . .
H2F H 1.0942 0.3410 0.4369 0.032 Uiso 1 1 calc R . .
C3F C 1.0866(3) 0.4511(4) 0.3422(2) 0.0327(10) Uani 1 1 d . . .
H3F H 1.1437 0.4476 0.3345 0.039 Uiso 1 1 calc R . .
C4F C 1.0139(3) 0.5170(4) 0.2981(2) 0.0327(10) Uani 1 1 d . . .
H4F H 1.0139 0.5655 0.2557 0.039 Uiso 1 1 calc R . .
C5F C 0.9415(3) 0.4978(4) 0.3284(2) 0.0290(9) Uani 1 1 d . . .
H5F H 0.8843 0.5307 0.3095 0.035 Uiso 1 1 calc R . .
C6F C 0.9047(3) 0.1918(4) 0.2704(2) 0.0260(9) Uani 1 1 d . . .
C7F C 0.9961(3) 0.1620(4) 0.2847(3) 0.0394(11) Uani 1 1 d . . .
H7F H 1.0282 0.1104 0.3234 0.047 Uiso 1 1 calc R . .
C8F C 1.0304(3) 0.2226(5) 0.2312(3) 0.0451(13) Uani 1 1 d . . .
H8F H 1.0893 0.2177 0.2276 0.054 Uiso 1 1 calc R . .
C9F C 0.9631(3) 0.2907(5) 0.1847(2) 0.0383(11) Uani 1 1 d . . .
H9F H 0.9685 0.3407 0.1445 0.046 Uiso 1 1 calc R . .
C10F C 0.8862(3) 0.2725(4) 0.2076(2) 0.0252(8) Uani 1 1 d . . .
H10F H 0.8306 0.3081 0.1852 0.030 Uiso 1 1 calc R . .
C7 C 0.5488(3) 0.2577(5) 0.4253(3) 0.0384(11) Uani 1 1 d . . .
C1A C 0.9143(3) 0.3738(4) 0.4406(2) 0.0298(9) Uani 1 1 d . . .
C2A C 0.8327(3) 0.4225(4) 0.4382(2) 0.0273(9) Uani 1 1 d . . .
C3A C 0.7897(3) 0.5445(4) 0.4127(2) 0.0302(9) Uani 1 1 d . . .
H3A1 H 0.7556 0.5427 0.3589 0.036 Uiso 1 1 calc R . .
H3A2 H 0.8346 0.6082 0.4202 0.036 Uiso 1 1 calc R . .
C4A C 0.7277(3) 0.5631(4) 0.4655(2) 0.0292(9) Uani 1 1 d . . .
C5A C 0.6966(3) 0.6601(4) 0.4954(2) 0.0299(9) Uani 1 1 d . . .
H5A H 0.6915 0.7343 0.4698 0.036 Uiso 1 1 calc R . .
C6A C 0.6716(3) 0.6516(4) 0.5646(2) 0.0302(9) Uani 1 1 d . . .
H6A H 0.6519 0.7211 0.5846 0.036 Uiso 1 1 calc R . .
C7A C 0.6753(3) 0.5461(4) 0.6028(2) 0.0281(9) Uani 1 1 d . . .
C8A C 0.6861(3) 0.5100(4) 0.6853(2) 0.0271(9) Uani 1 1 d . . .
H8A1 H 0.6281 0.4989 0.6956 0.033 Uiso 1 1 calc R . .
H8A2 H 0.7201 0.5705 0.7205 0.033 Uiso 1 1 calc R . .
C9A C 0.7368(3) 0.3919(4) 0.6926(2) 0.0271(9) Uani 1 1 d . . .
C10A C 0.7987(3) 0.3359(4) 0.7513(2) 0.0277(9) Uani 1 1 d . . .
H10A H 0.7975 0.3503 0.8020 0.033 Uiso 1 1 calc R . .
C11A C 0.8645(3) 0.2568(4) 0.7374(2) 0.0293(9) Uani 1 1 d . . .
H11A H 0.9074 0.2228 0.7787 0.035 Uiso 1 1 calc R . .
C12A C 0.8656(3) 0.2300(4) 0.6640(2) 0.0297(9) Uani 1 1 d . . .
C13A C 0.9391(3) 0.1885(4) 0.6291(3) 0.0301(9) Uani 1 1 d . . .
H13A H 0.9425 0.1006 0.6275 0.036 Uiso 1 1 calc R . .
H13B H 0.9971 0.2208 0.6571 0.036 Uiso 1 1 calc R . .
C14A C 0.9077(3) 0.2422(4) 0.5485(2) 0.0300(9) Uani 1 1 d . . .
C15A C 0.9521(3) 0.2823(4) 0.4976(2) 0.0277(9) Uani 1 1 d . . .
H15A H 1.0084 0.2500 0.4995 0.033 Uiso 1 1 calc R . .
C16A C 0.7859(3) 0.3709(4) 0.4852(2) 0.0284(9) Uani 1 1 d . . .
C17A C 0.7250(3) 0.4529(4) 0.5008(2) 0.0281(9) Uani 1 1 d . . .
C18A C 0.6991(3) 0.4448(4) 0.5655(2) 0.0263(9) Uani 1 1 d . . .
C19A C 0.7348(3) 0.3545(3) 0.6193(2) 0.0231(8) Uani 1 1 d . . .
C20A C 0.7961(3) 0.2752(3) 0.6072(2) 0.0210(8) Uani 1 1 d . . .
C21A C 0.8221(3) 0.2819(4) 0.5376(2) 0.0259(9) Uani 1 1 d . . .
C1B C 0.8433(3) 0.1415(4) 0.3090(2) 0.0366(11) Uani 1 1 d . . .
C2B C 0.7585(3) 0.1790(4) 0.2966(2) 0.0371(11) Uani 1 1 d . . .
C3B C 0.7116(3) 0.2932(4) 0.2677(2) 0.0377(11) Uani 1 1 d . . .
H3B1 H 0.6887 0.2920 0.2120 0.045 Uiso 1 1 calc R . .
H3B2 H 0.7512 0.3626 0.2828 0.045 Uiso 1 1 calc R . .
C4B C 0.6346(3) 0.2972(5) 0.3063(2) 0.0389(12) Uani 1 1 d . . .
C5B C 0.5880(3) 0.3841(5) 0.3295(2) 0.0356(11) Uani 1 1 d . . .
H5B H 0.5827 0.4596 0.3054 0.043 Uiso 1 1 calc R . .
C6B C 0.5454(3) 0.3652(5) 0.3907(3) 0.0399(11) Uani 1 1 d . . .
H6B H 0.5150 0.4292 0.4063 0.048 Uiso 1 1 calc R . .
C8B C 0.5431(3) 0.2153(5) 0.5039(2) 0.0353(11) Uani 1 1 d . . .
H8B1 H 0.5656 0.2767 0.5430 0.042 Uiso 1 1 calc R . .
H8B2 H 0.4819 0.1945 0.5033 0.042 Uiso 1 1 calc R . .
C9B C 0.6022(3) 0.1058(5) 0.5172(3) 0.0386(11) Uani 1 1 d . . .
C10B C 0.6566(4) 0.0500(4) 0.5815(2) 0.0393(12) Uani 1 1 d . . .
H10B H 0.6434 0.0567 0.6288 0.047 Uiso 1 1 calc R . .
C11B C 0.7356(4) -0.0201(4) 0.5755(3) 0.0489(14) Uani 1 1 d . . .
H11B H 0.7725 -0.0545 0.6201 0.059 Uiso 1 1 calc R . .
C12B C 0.7564(3) -0.0363(4) 0.5095(3) 0.0403(11) Uani 1 1 d . . .
C13B C 0.8400(3) -0.0619(4) 0.4856(4) 0.0479(14) Uani 1 1 d . . .
H13C H 0.8487 -0.1487 0.4818 0.057 Uiso 1 1 calc R . .
H13D H 0.8922 -0.0280 0.5225 0.057 Uiso 1 1 calc R . .
C14B C 0.8260(4) -0.0018(4) 0.4075(3) 0.0421(12) Uani 1 1 d . . .
C15B C 0.8771(3) 0.0474(4) 0.3680(3) 0.0386(11) Uani 1 1 d . . .
H15B H 0.9366 0.0220 0.3775 0.046 Uiso 1 1 calc R . .
C16B C 0.7049(3) 0.1148(4) 0.3345(3) 0.0349(11) Uani 1 1 d . . .
C17B C 0.6336(3) 0.1830(4) 0.3379(2) 0.0332(10) Uani 1 1 d . . .
C18B C 0.5910(2) 0.1662(4) 0.3929(2) 0.0259(9) Uani 1 1 d . . .
C19B C 0.6198(3) 0.0778(4) 0.4488(2) 0.0302(10) Uani 1 1 d . . .
C20B C 0.6939(3) 0.0076(4) 0.4465(3) 0.0410(13) Uani 1 1 d . . .
C21B C 0.7346(3) 0.0294(4) 0.3855(3) 0.0382(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe01 0.0180(3) 0.0216(3) 0.0160(3) -0.0004(2) 0.0073(2) -0.0002(2)
C1F 0.029(2) 0.027(2) 0.0187(18) -0.0080(16) 0.0057(16) -0.0021(17)
C2F 0.025(2) 0.031(2) 0.0192(19) -0.0020(16) -0.0002(16) -0.0033(17)
C3F 0.027(2) 0.040(3) 0.032(2) -0.0033(19) 0.0083(18) -0.0145(19)
C4F 0.045(3) 0.026(2) 0.024(2) 0.0016(17) 0.0028(19) -0.0099(19)
C5F 0.036(2) 0.020(2) 0.027(2) -0.0039(16) 0.0005(17) 0.0045(17)
C6F 0.035(2) 0.026(2) 0.0180(18) -0.0068(15) 0.0093(16) -0.0081(17)
C7F 0.047(3) 0.022(2) 0.044(3) -0.004(2) 0.003(2) 0.012(2)
C8F 0.039(3) 0.048(3) 0.057(3) -0.020(3) 0.029(2) 0.004(2)
C9F 0.049(3) 0.049(3) 0.023(2) -0.011(2) 0.022(2) -0.015(2)
C10F 0.031(2) 0.027(2) 0.0165(18) -0.0064(15) 0.0051(16) -0.0025(17)
C7 0.021(2) 0.058(3) 0.031(2) 0.006(2) -0.0022(18) -0.011(2)
C1A 0.031(2) 0.032(2) 0.023(2) -0.0131(17) 0.0039(17) 0.0014(18)
C2A 0.035(2) 0.025(2) 0.0190(18) -0.0012(16) 0.0030(17) -0.0009(17)
C3A 0.042(2) 0.022(2) 0.0203(19) -0.0003(16) -0.0024(18) -0.0014(18)
C4A 0.027(2) 0.034(2) 0.0196(19) 0.0051(17) -0.0064(16) -0.0082(18)
C5A 0.023(2) 0.028(2) 0.034(2) 0.0095(18) -0.0009(17) 0.0035(17)
C6A 0.026(2) 0.028(2) 0.035(2) -0.0039(18) 0.0067(18) 0.0027(18)
C7A 0.0203(19) 0.041(2) 0.024(2) 0.0013(18) 0.0073(16) -0.0009(18)
C8A 0.026(2) 0.029(2) 0.031(2) -0.0032(17) 0.0154(17) 0.0013(17)
C9A 0.028(2) 0.027(2) 0.033(2) -0.0031(17) 0.0203(18) -0.0058(17)
C10A 0.039(2) 0.026(2) 0.025(2) 0.0041(17) 0.0202(18) 0.0009(18)
C11A 0.034(2) 0.025(2) 0.031(2) 0.0046(17) 0.0126(18) -0.0002(18)
C12A 0.038(2) 0.021(2) 0.030(2) 0.0037(17) 0.0073(18) -0.0003(18)
C13A 0.033(2) 0.020(2) 0.041(2) -0.0024(17) 0.018(2) 0.0041(17)
C14A 0.033(2) 0.024(2) 0.034(2) -0.0099(18) 0.0111(18) 0.0021(18)
C15A 0.030(2) 0.031(2) 0.025(2) -0.0099(17) 0.0118(17) 0.0027(18)
C16A 0.037(2) 0.034(2) 0.0123(17) -0.0094(16) 0.0040(16) -0.0191(19)
C17A 0.024(2) 0.026(2) 0.025(2) -0.0005(16) -0.0079(16) -0.0066(17)
C18A 0.0179(19) 0.024(2) 0.034(2) -0.0002(17) 0.0012(16) -0.0025(16)
C19A 0.0203(18) 0.0206(19) 0.030(2) -0.0045(16) 0.0093(16) -0.0073(15)
C20A 0.0243(19) 0.0151(18) 0.0224(18) -0.0013(14) 0.0044(15) -0.0032(15)
C21A 0.026(2) 0.023(2) 0.030(2) -0.0150(17) 0.0106(17) -0.0060(16)
C1B 0.045(3) 0.042(3) 0.026(2) -0.0132(19) 0.016(2) -0.021(2)
C2B 0.049(3) 0.037(3) 0.022(2) -0.0049(18) 0.0038(19) -0.004(2)
C3B 0.061(3) 0.033(2) 0.021(2) -0.0021(18) 0.015(2) -0.012(2)
C4B 0.045(3) 0.048(3) 0.0156(19) 0.0079(19) -0.0065(18) -0.023(2)
C5B 0.028(2) 0.045(3) 0.029(2) 0.013(2) -0.0008(18) -0.006(2)
C6B 0.029(2) 0.052(3) 0.035(2) 0.003(2) 0.0018(19) -0.004(2)
C8B 0.019(2) 0.068(3) 0.020(2) 0.004(2) 0.0055(16) -0.007(2)
C9B 0.041(3) 0.048(3) 0.030(2) -0.007(2) 0.015(2) -0.027(2)
C10B 0.067(3) 0.031(2) 0.023(2) 0.0068(18) 0.016(2) -0.010(2)
C11B 0.078(4) 0.031(3) 0.047(3) 0.003(2) 0.034(3) -0.021(3)
C12B 0.049(3) 0.026(2) 0.047(3) 0.005(2) 0.014(2) -0.004(2)
C13B 0.036(3) 0.022(2) 0.092(4) -0.015(3) 0.027(3) -0.008(2)
C14B 0.061(3) 0.019(2) 0.040(3) -0.0071(19) 0.004(2) 0.000(2)
C15B 0.029(2) 0.037(3) 0.048(3) -0.018(2) 0.007(2) 0.000(2)
C16B 0.039(3) 0.036(2) 0.032(2) -0.017(2) 0.013(2) -0.020(2)
C17B 0.041(3) 0.039(3) 0.0161(19) -0.0044(17) 0.0012(17) -0.021(2)
C18B 0.0170(18) 0.030(2) 0.026(2) -0.0048(17) -0.0027(15) -0.0065(16)
C19B 0.033(2) 0.036(2) 0.0203(19) -0.0030(17) 0.0059(17) -0.0214(19)
C20B 0.050(3) 0.013(2) 0.041(3) 0.0027(18) -0.020(2) -0.0111(19)
C21B 0.024(2) 0.035(3) 0.054(3) -0.028(2) 0.009(2) -0.0083(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C7F 2.024(4) . ?
Fe01 C8F 2.032(4) . ?
Fe01 C4F 2.040(4) . ?
Fe01 C3F 2.041(4) . ?
Fe01 C5F 2.043(4) . ?
Fe01 C9F 2.045(4) . ?
Fe01 C2F 2.045(4) . ?
Fe01 C10F 2.050(4) . ?
Fe01 C6F 2.058(4) . ?
Fe01 C1F 2.070(4) . ?
C1F C2F 1.422(6) . ?
C1F C5F 1.430(6) . ?
C1F C1A 1.489(6) . ?
C2F C3F 1.413(6) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.419(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.414(6) . ?
C4F H4F 0.9500 . ?
C5F H5F 0.9500 . ?
C6F C7F 1.433(6) . ?
C6F C10F 1.434(6) . ?
C6F C1B 1.459(6) . ?
C7F C8F 1.416(7) . ?
C7F H7F 0.9500 . ?
C8F C9F 1.398(8) . ?
C8F H8F 0.9500 . ?
C9F C10F 1.402(6) . ?
C9F H9F 0.9500 . ?
C10F H10F 0.9500 . ?
C7 C6B 1.359(7) . ?
C7 C18B 1.437(7) . ?
C7 C8B 1.546(6) . ?
C1A C2A 1.387(6) . ?
C1A C15A 1.473(6) . ?
C2A C16A 1.403(6) . ?
C2A C3A 1.544(6) . ?
C3A C4A 1.564(6) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.369(6) . ?
C4A C17A 1.404(6) . ?
C5A C6A 1.432(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.370(6) . ?
C6A H6A 0.9500 . ?
C7A C18A 1.431(6) . ?
C7A C8A 1.533(6) . ?
C8A C9A 1.535(6) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.395(6) . ?
C9A C19A 1.403(6) . ?
C10A C11A 1.439(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.387(6) . ?
C11A H11A 0.9500 . ?
C12A C20A 1.388(6) . ?
C12A C13A 1.539(6) . ?
C13A C14A 1.551(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C21A 1.382(6) . ?
C14A C15A 1.387(6) . ?
C15A H15A 0.9500 . ?
C16A C21A 1.398(6) . ?
C16A C17A 1.414(6) . ?
C17A C18A 1.359(6) . ?
C18A C19A 1.422(6) . ?
C19A C20A 1.375(5) . ?
C20A C21A 1.447(5) . ?
C1B C2B 1.360(7) . ?
C1B C15B 1.504(7) . ?
C2B C16B 1.426(7) . ?
C2B C3B 1.505(7) . ?
C3B C4B 1.563(7) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.357(7) . ?
C4B C17B 1.410(6) . ?
C5B C6B 1.472(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C8B C9B 1.522(7) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C19B 1.393(6) . ?
C9B C10B 1.406(7) . ?
C10B C11B 1.502(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.352(7) . ?
C11B H11B 0.9500 . ?
C12B C20B 1.391(7) . ?
C12B C13B 1.524(7) . ?
C13B C14B 1.547(8) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.341(7) . ?
C14B C21B 1.431(7) . ?
C15B H15B 0.9500 . ?
C16B C21B 1.335(7) . ?
C16B C17B 1.376(7) . ?
C17B C18B 1.368(6) . ?
C18B C19B 1.413(6) . ?
C19B C20B 1.420(7) . ?
C20B C21B 1.454(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7F Fe01 C8F 40.9(2) . . ?
C7F Fe01 C4F 159.7(2) . . ?
C8F Fe01 C4F 122.0(2) . . ?
C7F Fe01 C3F 124.0(2) . . ?
C8F Fe01 C3F 105.9(2) . . ?
C4F Fe01 C3F 40.69(19) . . ?
C7F Fe01 C5F 158.9(2) . . ?
C8F Fe01 C5F 159.0(2) . . ?
C4F Fe01 C5F 40.52(18) . . ?
C3F Fe01 C5F 68.24(19) . . ?
C7F Fe01 C9F 68.3(2) . . ?
C8F Fe01 C9F 40.1(2) . . ?
C4F Fe01 C9F 105.29(19) . . ?
C3F Fe01 C9F 118.81(18) . . ?
C5F Fe01 C9F 123.6(2) . . ?
C7F Fe01 C2F 108.97(19) . . ?
C8F Fe01 C2F 121.3(2) . . ?
C4F Fe01 C2F 68.15(17) . . ?
C3F Fe01 C2F 40.45(17) . . ?
C5F Fe01 C2F 68.05(17) . . ?
C9F Fe01 C2F 154.85(18) . . ?
C7F Fe01 C10F 68.26(18) . . ?
C8F Fe01 C10F 67.47(19) . . ?
C4F Fe01 C10F 120.05(17) . . ?
C3F Fe01 C10F 154.20(17) . . ?
C5F Fe01 C10F 108.58(17) . . ?
C9F Fe01 C10F 40.04(17) . . ?
C2F Fe01 C10F 164.24(16) . . ?
C7F Fe01 C6F 41.08(19) . . ?
C8F Fe01 C6F 68.73(19) . . ?
C4F Fe01 C6F 156.48(19) . . ?
C3F Fe01 C6F 162.35(18) . . ?
C5F Fe01 C6F 122.75(18) . . ?
C9F Fe01 C6F 68.57(17) . . ?
C2F Fe01 C6F 126.89(16) . . ?
C10F Fe01 C6F 40.85(16) . . ?
C7F Fe01 C1F 123.42(19) . . ?
C8F Fe01 C1F 157.8(2) . . ?
C4F Fe01 C1F 68.36(17) . . ?
C3F Fe01 C1F 68.26(17) . . ?
C5F Fe01 C1F 40.67(16) . . ?
C9F Fe01 C1F 161.78(19) . . ?
C2F Fe01 C1F 40.43(16) . . ?
C10F Fe01 C1F 127.09(16) . . ?
C6F Fe01 C1F 110.04(16) . . ?
C2F C1F C5F 106.7(4) . . ?
C2F C1F C1A 125.8(4) . . ?
C5F C1F C1A 127.5(4) . . ?
C2F C1F Fe01 68.8(2) . . ?
C5F C1F Fe01 68.6(2) . . ?
C1A C1F Fe01 125.2(3) . . ?
C3F C2F C1F 108.9(4) . . ?
C3F C2F Fe01 69.6(2) . . ?
C1F C2F Fe01 70.7(2) . . ?
C3F C2F H2F 125.5 . . ?
C1F C2F H2F 125.5 . . ?
Fe01 C2F H2F 125.7 . . ?
C2F C3F C4F 107.9(4) . . ?
C2F C3F Fe01 69.9(2) . . ?
C4F C3F Fe01 69.6(2) . . ?
C2F C3F H3F 126.1 . . ?
C4F C3F H3F 126.1 . . ?
Fe01 C3F H3F 125.9 . . ?
C5F C4F C3F 107.9(4) . . ?
C5F C4F Fe01 69.8(2) . . ?
C3F C4F Fe01 69.7(2) . . ?
C5F C4F H4F 126.0 . . ?
C3F C4F H4F 126.0 . . ?
Fe01 C4F H4F 126.0 . . ?
C4F C5F C1F 108.6(4) . . ?
C4F C5F Fe01 69.6(2) . . ?
C1F C5F Fe01 70.7(2) . . ?
C4F C5F H5F 125.7 . . ?
C1F C5F H5F 125.7 . . ?
Fe01 C5F H5F 125.6 . . ?
C7F C6F C10F 105.8(4) . . ?
C7F C6F C1B 125.9(4) . . ?
C10F C6F C1B 128.2(4) . . ?
C7F C6F Fe01 68.2(2) . . ?
C10F C6F Fe01 69.3(2) . . ?
C1B C6F Fe01 130.3(3) . . ?
C8F C7F C6F 108.3(4) . . ?
C8F C7F Fe01 69.8(3) . . ?
C6F C7F Fe01 70.7(2) . . ?
C8F C7F H7F 125.9 . . ?
C6F C7F H7F 125.9 . . ?
Fe01 C7F H7F 125.2 . . ?
C9F C8F C7F 108.6(4) . . ?
C9F C8F Fe01 70.5(3) . . ?
C7F C8F Fe01 69.3(3) . . ?
C9F C8F H8F 125.7 . . ?
C7F C8F H8F 125.7 . . ?
Fe01 C8F H8F 126.1 . . ?
C8F C9F C10F 108.1(4) . . ?
C8F C9F Fe01 69.4(3) . . ?
C10F C9F Fe01 70.2(2) . . ?
C8F C9F H9F 125.9 . . ?
C10F C9F H9F 125.9 . . ?
Fe01 C9F H9F 126.0 . . ?
C9F C10F C6F 109.2(4) . . ?
C9F C10F Fe01 69.8(2) . . ?
C6F C10F Fe01 69.9(2) . . ?
C9F C10F H10F 125.4 . . ?
C6F C10F H10F 125.4 . . ?
Fe01 C10F H10F 126.5 . . ?
C6B C7 C18B 113.9(4) . . ?
C6B C7 C8B 134.9(5) . . ?
C18B C7 C8B 108.5(4) . . ?
C2A C1A C15A 119.5(4) . . ?
C2A C1A C1F 121.5(4) . . ?
C15A C1A C1F 118.8(4) . . ?
C1A C2A C16A 117.0(4) . . ?
C1A C2A C3A 133.4(4) . . ?
C16A C2A C3A 107.0(4) . . ?
C2A C3A C4A 103.2(3) . . ?
C2A C3A H3A1 111.1 . . ?
C4A C3A H3A1 111.1 . . ?
C2A C3A H3A2 111.1 . . ?
C4A C3A H3A2 111.1 . . ?
H3A1 C3A H3A2 109.1 . . ?
C5A C4A C17A 117.2(4) . . ?
C5A C4A C3A 134.9(4) . . ?
C17A C4A C3A 105.6(4) . . ?
C4A C5A C6A 121.2(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C5A 121.9(4) . . ?
C7A C6A H6A 119.0 . . ?
C5A C6A H6A 119.0 . . ?
C6A C7A C18A 115.0(4) . . ?
C6A C7A C8A 135.5(4) . . ?
C18A C7A C8A 106.9(4) . . ?
C7A C8A C9A 103.4(3) . . ?
C7A C8A H8A1 111.1 . . ?
C9A C8A H8A1 111.1 . . ?
C7A C8A H8A2 111.1 . . ?
C9A C8A H8A2 111.1 . . ?
H8A1 C8A H8A2 109.1 . . ?
C10A C9A C19A 115.9(4) . . ?
C10A C9A C8A 134.1(4) . . ?
C19A C9A C8A 107.4(4) . . ?
C9A C10A C11A 121.9(4) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 119.1 . . ?
C12A C11A C10A 120.4(4) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C20A 115.9(4) . . ?
C11A C12A C13A 132.8(4) . . ?
C20A C12A C13A 109.1(4) . . ?
C12A C13A C14A 101.4(3) . . ?
C12A C13A H13A 111.5 . . ?
C14A C13A H13A 111.5 . . ?
C12A C13A H13B 111.5 . . ?
C14A C13A H13B 111.5 . . ?
H13A C13A H13B 109.3 . . ?
C21A C14A C15A 116.6(4) . . ?
C21A C14A C13A 108.2(4) . . ?
C15A C14A C13A 132.9(4) . . ?
C14A C15A C1A 121.6(4) . . ?
C14A C15A H15A 119.2 . . ?
C1A C15A H15A 119.2 . . ?
C21A C16A C2A 122.3(4) . . ?
C21A C16A C17A 120.0(4) . . ?
C2A C16A C17A 110.7(4) . . ?
C18A C17A C4A 121.1(4) . . ?
C18A C17A C16A 120.9(4) . . ?
C4A C17A C16A 112.0(4) . . ?
C17A C18A C19A 120.0(4) . . ?
C17A C18A C7A 123.0(4) . . ?
C19A C18A C7A 109.8(4) . . ?
C20A C19A C9A 120.9(4) . . ?
C20A C19A C18A 120.9(4) . . ?
C9A C19A C18A 110.8(4) . . ?
C19A C20A C12A 124.2(4) . . ?
C19A C20A C21A 119.2(4) . . ?
C12A C20A C21A 109.2(4) . . ?
C14A C21A C16A 122.1(4) . . ?
C14A C21A C20A 110.6(4) . . ?
C16A C21A C20A 119.0(4) . . ?
C2B C1B C6F 123.3(5) . . ?
C2B C1B C15B 118.6(4) . . ?
C6F C1B C15B 118.0(4) . . ?
C1B C2B C16B 116.5(5) . . ?
C1B C2B C3B 133.7(5) . . ?
C16B C2B C3B 107.7(4) . . ?
C2B C3B C4B 103.5(4) . . ?
C2B C3B H3B1 111.1 . . ?
C4B C3B H3B1 111.1 . . ?
C2B C3B H3B2 111.1 . . ?
C4B C3B H3B2 111.1 . . ?
H3B1 C3B H3B2 109.0 . . ?
C5B C4B C17B 117.3(4) . . ?
C5B C4B C3B 135.7(4) . . ?
C17B C4B C3B 104.9(5) . . ?
C4B C5B C6B 122.2(4) . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B H5B 118.9 . . ?
C7 C6B C5B 121.1(5) . . ?
C7 C6B H6B 119.4 . . ?
C5B C6B H6B 119.4 . . ?
C9B C8B C7 102.2(4) . . ?
C9B C8B H8B1 111.3 . . ?
C7 C8B H8B1 111.3 . . ?
C9B C8B H8B2 111.3 . . ?
C7 C8B H8B2 111.3 . . ?
H8B1 C8B H8B2 109.2 . . ?
C19B C9B C10B 115.6(5) . . ?
C19B C9B C8B 107.5(4) . . ?
C10B C9B C8B 134.7(4) . . ?
C9B C10B C11B 120.2(4) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C12B C11B C10B 122.8(5) . . ?
C12B C11B H11B 118.6 . . ?
C10B C11B H11B 118.6 . . ?
C11B C12B C20B 114.2(5) . . ?
C11B C12B C13B 136.2(5) . . ?
C20B C12B C13B 107.5(5) . . ?
C12B C13B C14B 105.5(4) . . ?
C12B C13B H13C 110.6 . . ?
C14B C13B H13C 110.6 . . ?
C12B C13B H13D 110.6 . . ?
C14B C13B H13D 110.6 . . ?
H13C C13B H13D 108.8 . . ?
C15B C14B C21B 116.9(5) . . ?
C15B C14B C13B 136.5(5) . . ?
C21B C14B C13B 104.4(5) . . ?
C14B C15B C1B 122.1(4) . . ?
C14B C15B H15B 118.9 . . ?
C1B C15B H15B 118.9 . . ?
C21B C16B C17B 120.2(4) . . ?
C21B C16B C2B 124.4(5) . . ?
C17B C16B C2B 109.8(4) . . ?
C18B C17B C16B 121.8(4) . . ?
C18B C17B C4B 119.4(5) . . ?
C16B C17B C4B 112.8(4) . . ?
C17B C18B C19B 120.5(4) . . ?
C17B C18B C7 125.5(4) . . ?
C19B C18B C7 107.2(4) . . ?
C9B C19B C18B 113.2(4) . . ?
C9B C19B C20B 121.2(4) . . ?
C18B C19B C20B 118.3(4) . . ?
C12B C20B C19B 125.1(5) . . ?
C12B C20B C21B 109.9(5) . . ?
C19B C20B C21B 117.8(4) . . ?
C16B C21B C14B 120.6(5) . . ?
C16B C21B C20B 121.3(4) . . ?
C14B C21B C20B 111.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 944834'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_fcsumanene2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H20 Fe'
_chemical_formula_weight         448.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.624(3)
_cell_length_b                   27.809(8)
_cell_length_c                   9.570(3)
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 102.692(4)
_cell_angle_gamma                90.000(0)
_cell_volume                     1979.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5310
_cell_measurement_theta_min      3.0968
_cell_measurement_theta_max      27.4507

_exptl_crystal_description       platelett
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_process_details   'SORTAV (Blessing)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku diffractometer'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15241
_diffrn_reflns_av_r_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.1855
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4445
_reflns_number_gt                3085
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'CIF Importer (RSC)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.8999P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4445
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.01885(8) 0.12212(2) -0.09172(7) 0.0284(3) Uani 1 1 d . . .
C2 C 0.6550(5) 0.13467(17) 0.3229(5) 0.0257(9) Uani 1 1 d . . .
C3 C 0.6092(6) 0.08776(17) 0.3445(5) 0.0317(10) Uani 1 1 d . . .
C4 C 0.4969(8) 0.01126(18) 0.2641(6) 0.0407(12) Uani 1 1 d . . .
H4A H 0.4156 0.0017 0.1728 0.049 Uiso 1 1 calc R . .
H4B H 0.5682 -0.0170 0.3060 0.049 Uiso 1 1 calc R . .
C5 C 0.5651(7) 0.17302(17) 0.3772(5) 0.0322(11) Uani 1 1 d . . .
C6 C 0.6922(6) 0.06762(17) 0.1269(7) 0.0395(13) Uani 1 1 d . . .
H6 H 0.7162 0.0437 0.0627 0.047 Uiso 1 1 calc R . .
C7 C 0.6208(7) 0.05304(18) 0.2405(7) 0.0435(14) Uani 1 1 d . . .
C8 C 0.4757(7) 0.0774(2) 0.4192(6) 0.0387(12) Uani 1 1 d . . .
C9 C 0.5625(8) 0.21491(19) 0.2937(6) 0.0445(14) Uani 1 1 d . . .
C10 C 0.6726(7) 0.20703(17) 0.1837(7) 0.0397(12) Uani 1 1 d . . .
H10A H 0.7861 0.2256 0.2069 0.048 Uiso 1 1 calc R . .
H10B H 0.6048 0.2161 0.0868 0.048 Uiso 1 1 calc R . .
C11 C 0.2825(9) 0.1903(3) 0.4527(7) 0.0530(15) Uani 1 1 d . . .
C12 C 0.4319(7) 0.1616(3) 0.4557(6) 0.0532(19) Uani 1 1 d . . .
C13 C 0.7790(7) 0.1345(2) -0.0401(6) 0.0444(14) Uani 1 1 d . . .
C14 C 0.7091(7) 0.1522(2) 0.1948(7) 0.0433(13) Uani 1 1 d . . .
C15 C 0.3882(7) 0.1121(3) 0.4733(6) 0.0466(15) Uani 1 1 d . . .
C16 C 0.8149(7) 0.1298(2) -0.2709(5) 0.0368(11) Uani 1 1 d . . .
H16 H 0.8157 0.1168 -0.3682 0.044 Uiso 1 1 calc R . .
C17 C 0.8802(7) 0.17530(19) -0.2186(6) 0.0376(12) Uani 1 1 d . . .
H17 H 0.9313 0.2009 -0.2715 0.045 Uiso 1 1 calc R . .
C18 C 0.7537(7) 0.1049(2) -0.1618(6) 0.0449(14) Uani 1 1 d . . .
H18 H 0.7025 0.0717 -0.1696 0.054 Uiso 1 1 calc R . .
C19 C 0.4251(9) 0.2479(2) 0.3051(6) 0.0467(15) Uani 1 1 d . . .
H19 H 0.4217 0.2789 0.2629 0.056 Uiso 1 1 calc R . .
C20 C 0.7332(7) 0.11756(19) 0.0993(6) 0.0394(12) Uani 1 1 d . . .
C21 C 1.1978(8) 0.1056(3) 0.0946(6) 0.0500(15) Uani 1 1 d . . .
H21 H 1.1790 0.1108 0.1937 0.060 Uiso 1 1 calc R . .
C22 C 0.3923(9) 0.0316(2) 0.3664(7) 0.0496(14) Uani 1 1 d . . .
C23 C 0.8564(7) 0.1775(2) -0.0735(6) 0.0423(13) Uani 1 1 d . . .
H23 H 0.8893 0.2054 -0.0071 0.051 Uiso 1 1 calc R . .
C24 C 1.2745(7) 0.1385(2) 0.0148(9) 0.061(2) Uani 1 1 d . . .
H24 H 1.3192 0.1714 0.0473 0.073 Uiso 1 1 calc R . .
C25 C 0.1299(8) 0.0640(3) 0.4476(7) 0.0575(19) Uani 1 1 d . . .
H25 H 0.0112 0.0587 0.4601 0.069 Uiso 1 1 calc R . .
C26 C 0.2085(8) 0.1067(3) 0.4845(6) 0.0569(19) Uani 1 1 d . . .
C27 C 1.2038(9) 0.0723(3) -0.1231(9) 0.068(2) Uani 1 1 d . . .
H27 H 1.1892 0.0491 -0.2046 0.082 Uiso 1 1 calc R . .
C28 C 1.2805(8) 0.1176(3) -0.1178(7) 0.060(2) Uani 1 1 d . . .
H28 H 1.3286 0.1332 -0.1959 0.072 Uiso 1 1 calc R . .
C29 C 0.1378(8) 0.1593(3) 0.4915(6) 0.0582(19) Uani 1 1 d . . .
H29A H 0.0217 0.1639 0.4223 0.070 Uiso 1 1 calc R . .
H29B H 0.1218 0.1670 0.5889 0.070 Uiso 1 1 calc R . .
C30 C 1.1496(8) 0.0645(2) 0.0111(9) 0.060(2) Uani 1 1 d . . .
H30 H 1.0931 0.0347 0.0400 0.072 Uiso 1 1 calc R . .
C31 C 0.2239(8) 0.0250(2) 0.3881(7) 0.0541(16) Uani 1 1 d . . .
H31 H 0.1654 -0.0050 0.3647 0.065 Uiso 1 1 calc R . .
C32 C 0.2811(12) 0.2328(2) 0.3868(7) 0.065(2) Uani 1 1 d . . .
H32 H 0.1867 0.2548 0.3907 0.078 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0199(4) 0.0378(4) 0.0261(5) 0.0040(3) 0.0023(3) -0.0009(2)
C2 0.0159(18) 0.041(2) 0.017(2) 0.0015(18) -0.0026(16) -0.0024(18)
C3 0.025(2) 0.033(2) 0.032(3) 0.004(2) -0.0040(19) 0.0074(19)
C4 0.044(3) 0.035(2) 0.042(3) 0.008(2) 0.006(2) -0.004(2)
C5 0.036(2) 0.031(2) 0.023(3) -0.0089(18) -0.007(2) -0.0005(19)
C6 0.022(2) 0.030(2) 0.068(4) -0.003(2) 0.013(2) 0.0000(18)
C7 0.031(2) 0.032(2) 0.058(4) -0.009(2) -0.011(2) 0.009(2)
C8 0.031(2) 0.051(3) 0.032(3) 0.012(2) 0.003(2) -0.007(2)
C9 0.049(3) 0.038(3) 0.039(3) -0.007(2) -0.009(2) -0.006(2)
C10 0.035(3) 0.028(2) 0.054(4) -0.003(2) 0.007(2) -0.008(2)
C11 0.051(3) 0.074(4) 0.034(3) -0.008(3) 0.008(3) 0.009(3)
C12 0.033(3) 0.094(5) 0.024(3) -0.030(3) -0.011(2) 0.034(3)
C13 0.022(2) 0.077(4) 0.037(3) 0.012(3) 0.014(2) 0.006(2)
C14 0.024(2) 0.047(3) 0.054(4) -0.008(3) -0.003(2) -0.002(2)
C15 0.032(3) 0.087(5) 0.017(3) 0.012(3) -0.002(2) -0.009(3)
C16 0.030(2) 0.059(3) 0.020(2) -0.004(2) 0.0000(19) -0.003(2)
C17 0.031(2) 0.042(3) 0.042(3) 0.012(2) 0.012(2) 0.007(2)
C18 0.033(3) 0.054(3) 0.041(3) 0.008(3) -0.007(2) -0.017(2)
C19 0.065(4) 0.036(3) 0.035(3) -0.009(2) 0.002(3) 0.019(3)
C20 0.028(2) 0.040(3) 0.050(3) 0.005(2) 0.008(2) 0.001(2)
C21 0.045(3) 0.078(4) 0.024(3) 0.003(3) 0.002(2) 0.017(3)
C22 0.052(3) 0.057(3) 0.036(3) 0.015(3) 0.001(3) 0.009(3)
C23 0.038(3) 0.051(3) 0.039(3) -0.014(2) 0.011(2) 0.009(2)
C24 0.024(3) 0.055(4) 0.090(6) 0.017(3) -0.021(3) -0.007(2)
C25 0.031(3) 0.099(5) 0.045(4) 0.031(4) 0.013(3) 0.006(3)
C26 0.030(3) 0.120(6) 0.021(3) -0.004(3) 0.006(2) 0.016(3)
C27 0.044(3) 0.090(5) 0.065(5) -0.024(4) 0.001(3) 0.031(4)
C28 0.022(3) 0.116(6) 0.046(4) 0.030(4) 0.013(3) 0.019(3)
C29 0.038(3) 0.114(6) 0.027(3) -0.016(3) 0.015(2) -0.023(3)
C30 0.031(3) 0.050(3) 0.095(6) 0.025(4) 0.002(3) 0.003(3)
C31 0.051(4) 0.059(4) 0.049(4) 0.014(3) 0.003(3) -0.010(3)
C32 0.109(6) 0.050(3) 0.033(4) -0.007(3) 0.009(4) 0.016(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C23 2.007(5) . ?
Fe1 C30 2.025(6) . ?
Fe1 C13 2.026(5) . ?
Fe1 C18 2.042(5) . ?
Fe1 C24 2.043(5) . ?
Fe1 C27 2.046(6) . ?
Fe1 C21 2.046(6) . ?
Fe1 C17 2.053(5) . ?
Fe1 C16 2.057(5) . ?
Fe1 C28 2.068(6) . ?
C2 C3 1.378(6) . ?
C2 C5 1.426(7) . ?
C2 C14 1.460(8) . ?
C3 C8 1.397(7) . ?
C3 C7 1.403(7) . ?
C4 C22 1.503(9) . ?
C4 C7 1.545(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.410(8) . ?
C5 C12 1.426(9) . ?
C6 C7 1.379(8) . ?
C6 C20 1.460(7) . ?
C6 H6 0.9500 . ?
C8 C15 1.340(9) . ?
C8 C22 1.463(9) . ?
C9 C19 1.414(8) . ?
C9 C10 1.500(9) . ?
C10 C14 1.550(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C32 1.340(10) . ?
C11 C12 1.386(8) . ?
C11 C29 1.509(9) . ?
C12 C15 1.434(10) . ?
C13 C23 1.401(9) . ?
C13 C18 1.404(9) . ?
C13 C20 1.526(8) . ?
C14 C20 1.368(8) . ?
C15 C26 1.405(8) . ?
C16 C17 1.411(8) . ?
C16 C18 1.415(8) . ?
C16 H16 1.0000 . ?
C17 C23 1.441(8) . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?
C19 C32 1.539(11) . ?
C19 H19 0.9500 . ?
C21 C30 1.398(10) . ?
C21 C24 1.400(9) . ?
C21 H21 1.0000 . ?
C22 C31 1.358(9) . ?
C23 H23 1.0000 . ?
C24 C28 1.406(11) . ?
C24 H24 1.0000 . ?
C25 C26 1.342(11) . ?
C25 C31 1.482(10) . ?
C25 H25 0.9500 . ?
C26 C29 1.564(11) . ?
C27 C28 1.386(11) . ?
C27 C30 1.449(11) . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Fe1 C30 144.3(3) . . ?
C23 Fe1 C13 40.6(2) . . ?
C30 Fe1 C13 113.0(3) . . ?
C23 Fe1 C18 67.8(2) . . ?
C30 Fe1 C18 108.7(2) . . ?
C13 Fe1 C18 40.4(3) . . ?
C23 Fe1 C24 108.9(3) . . ?
C30 Fe1 C24 67.7(3) . . ?
C13 Fe1 C24 130.8(3) . . ?
C18 Fe1 C24 169.5(3) . . ?
C23 Fe1 C27 172.2(3) . . ?
C30 Fe1 C27 41.7(3) . . ?
C13 Fe1 C27 147.0(3) . . ?
C18 Fe1 C27 117.2(3) . . ?
C24 Fe1 C27 67.2(3) . . ?
C23 Fe1 C21 113.7(2) . . ?
C30 Fe1 C21 40.2(3) . . ?
C13 Fe1 C21 106.9(2) . . ?
C18 Fe1 C21 131.0(3) . . ?
C24 Fe1 C21 40.1(3) . . ?
C27 Fe1 C21 68.1(3) . . ?
C23 Fe1 C17 41.5(2) . . ?
C30 Fe1 C17 172.8(3) . . ?
C13 Fe1 C17 69.3(2) . . ?
C18 Fe1 C17 68.3(2) . . ?
C24 Fe1 C17 116.4(2) . . ?
C27 Fe1 C17 133.1(3) . . ?
C21 Fe1 C17 146.7(3) . . ?
C23 Fe1 C16 68.0(2) . . ?
C30 Fe1 C16 133.5(3) . . ?
C13 Fe1 C16 68.2(2) . . ?
C18 Fe1 C16 40.4(2) . . ?
C24 Fe1 C16 148.9(3) . . ?
C27 Fe1 C16 111.5(3) . . ?
C21 Fe1 C16 170.9(3) . . ?
C17 Fe1 C16 40.1(2) . . ?
C23 Fe1 C28 133.4(3) . . ?
C30 Fe1 C28 68.0(3) . . ?
C13 Fe1 C28 170.5(3) . . ?
C18 Fe1 C28 149.1(3) . . ?
C24 Fe1 C28 40.0(3) . . ?
C27 Fe1 C28 39.4(3) . . ?
C21 Fe1 C28 67.4(3) . . ?
C17 Fe1 C28 110.9(2) . . ?
C16 Fe1 C28 118.6(2) . . ?
C3 C2 C5 119.7(4) . . ?
C3 C2 C14 124.7(5) . . ?
C5 C2 C14 107.7(4) . . ?
C2 C3 C8 120.6(5) . . ?
C2 C3 C7 119.2(5) . . ?
C8 C3 C7 112.8(5) . . ?
C22 C4 C7 104.0(5) . . ?
C22 C4 H4A 111.0 . . ?
C7 C4 H4A 111.0 . . ?
C22 C4 H4B 111.0 . . ?
C7 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C9 C5 C12 124.0(5) . . ?
C9 C5 C2 111.1(5) . . ?
C12 C5 C2 118.7(5) . . ?
C7 C6 C20 124.0(5) . . ?
C7 C6 H6 118.0 . . ?
C20 C6 H6 118.0 . . ?
C6 C7 C3 117.0(5) . . ?
C6 C7 C4 134.1(5) . . ?
C3 C7 C4 106.1(5) . . ?
C15 C8 C3 122.0(5) . . ?
C15 C8 C22 123.0(5) . . ?
C3 C8 C22 108.2(5) . . ?
C5 C9 C19 114.3(6) . . ?
C5 C9 C10 109.7(5) . . ?
C19 C9 C10 133.4(5) . . ?
C9 C10 C14 102.4(5) . . ?
C9 C10 H10A 111.3 . . ?
C14 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
C14 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C32 C11 C12 116.1(7) . . ?
C32 C11 C29 133.6(7) . . ?
C12 C11 C29 108.0(6) . . ?
C11 C12 C5 122.5(7) . . ?
C11 C12 C15 110.1(6) . . ?
C5 C12 C15 119.1(5) . . ?
C23 C13 C18 107.4(5) . . ?
C23 C13 C20 130.7(6) . . ?
C18 C13 C20 121.9(6) . . ?
C23 C13 Fe1 69.0(3) . . ?
C18 C13 Fe1 70.4(3) . . ?
C20 C13 Fe1 123.6(4) . . ?
C20 C14 C2 115.5(5) . . ?
C20 C14 C10 134.1(6) . . ?
C2 C14 C10 107.9(5) . . ?
C8 C15 C26 122.0(6) . . ?
C8 C15 C12 119.8(5) . . ?
C26 C15 C12 111.5(6) . . ?
C17 C16 C18 108.9(5) . . ?
C17 C16 Fe1 69.8(3) . . ?
C18 C16 Fe1 69.2(3) . . ?
C17 C16 H16 125.5 . . ?
C18 C16 H16 125.5 . . ?
Fe1 C16 H16 125.5 . . ?
C16 C17 C23 105.7(5) . . ?
C16 C17 Fe1 70.1(3) . . ?
C23 C17 Fe1 67.5(3) . . ?
C16 C17 H17 127.2 . . ?
C23 C17 H17 127.2 . . ?
Fe1 C17 H17 127.2 . . ?
C13 C18 C16 108.6(5) . . ?
C13 C18 Fe1 69.2(3) . . ?
C16 C18 Fe1 70.4(3) . . ?
C13 C18 H18 125.7 . . ?
C16 C18 H18 125.7 . . ?
Fe1 C18 H18 125.7 . . ?
C9 C19 C32 119.0(6) . . ?
C9 C19 H19 120.5 . . ?
C32 C19 H19 120.5 . . ?
C14 C20 C6 118.9(5) . . ?
C14 C20 C13 117.2(5) . . ?
C6 C20 C13 123.4(5) . . ?
C30 C21 C24 108.2(6) . . ?
C30 C21 Fe1 69.1(3) . . ?
C24 C21 Fe1 69.9(3) . . ?
C30 C21 H21 125.9 . . ?
C24 C21 H21 125.9 . . ?
Fe1 C21 H21 125.9 . . ?
C31 C22 C8 114.8(6) . . ?
C31 C22 C4 134.7(6) . . ?
C8 C22 C4 107.5(5) . . ?
C13 C23 C17 109.4(5) . . ?
C13 C23 Fe1 70.4(3) . . ?
C17 C23 Fe1 70.9(3) . . ?
C13 C23 H23 125.3 . . ?
C17 C23 H23 125.3 . . ?
Fe1 C23 H23 125.3 . . ?
C21 C24 C28 108.8(6) . . ?
C21 C24 Fe1 70.1(3) . . ?
C28 C24 Fe1 71.0(3) . . ?
C21 C24 H24 125.6 . . ?
C28 C24 H24 125.6 . . ?
Fe1 C24 H24 125.6 . . ?
C26 C25 C31 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C31 C25 H25 119.2 . . ?
C25 C26 C15 117.4(6) . . ?
C25 C26 C29 134.4(5) . . ?
C15 C26 C29 104.8(7) . . ?
C28 C27 C30 107.7(6) . . ?
C28 C27 Fe1 71.2(4) . . ?
C30 C27 Fe1 68.4(4) . . ?
C28 C27 H27 126.2 . . ?
C30 C27 H27 126.2 . . ?
Fe1 C27 H27 126.2 . . ?
C27 C28 C24 108.2(6) . . ?
C27 C28 Fe1 69.5(4) . . ?
C24 C28 Fe1 69.1(3) . . ?
C27 C28 H28 125.9 . . ?
C24 C28 H28 125.9 . . ?
Fe1 C28 H28 125.9 . . ?
C11 C29 C26 104.2(5) . . ?
C11 C29 H29A 110.9 . . ?
C26 C29 H29A 110.9 . . ?
C11 C29 H29B 110.9 . . ?
C26 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C21 C30 C27 107.1(6) . . ?
C21 C30 Fe1 70.7(4) . . ?
C27 C30 Fe1 69.9(4) . . ?
C21 C30 H30 126.4 . . ?
C27 C30 H30 126.4 . . ?
Fe1 C30 H30 126.4 . . ?
C22 C31 C25 120.9(6) . . ?
C22 C31 H31 119.6 . . ?
C25 C31 H31 119.6 . . ?
C11 C32 C19 123.1(7) . . ?
C11 C32 H32 118.4 . . ?
C19 C32 H32 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 944835'