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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Br Fe N'
_chemical_formula_weight         408.11
_chemical_absolute_configuration ad

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   6.0455(5)
_cell_length_b                   9.3540(8)
_cell_length_c                   29.031(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1641.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2354
_cell_measurement_theta_min      3.3631
_cell_measurement_theta_max      29.0178

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3079
_exptl_absorpt_correction_T_max  0.3625
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7306
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3066
_reflns_number_gt                2729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0211(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(12)
_refine_ls_number_reflns         3066
_refine_ls_number_parameters     214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Br1 Br 0.23130(7) 0.07088(4) 0.374452(16) 0.05140(17) Uani 1 1 d . . .
Fe1 Fe 0.76440(10) 0.64336(5) 0.329030(16) 0.02936(16) Uani 1 1 d . . .
C5 C 0.7340(7) 0.0770(3) 0.47303(12) 0.0311(8) Uani 1 1 d . . .
C11 C 0.7552(7) 0.4779(3) 0.37549(11) 0.0298(7) Uani 1 1 d . . .
C6 C 0.6076(6) 0.1177(4) 0.43402(12) 0.0273(8) Uani 1 1 d . . .
C13 C 1.0228(7) 0.6535(5) 0.37377(15) 0.0451(10) Uani 1 1 d . . .
H13 H 1.1558 0.7012 0.3690 0.054 Uiso 1 1 calc R . .
C2 C 0.3758(7) -0.0864(4) 0.45124(15) 0.0409(10) Uani 1 1 d . . .
H2 H 0.2534 -0.1425 0.4441 0.049 Uiso 1 1 calc R . .
C9 C 0.6434(6) 0.3325(3) 0.37394(13) 0.0304(8) Uani 1 1 d . . .
H9 H 0.4831 0.3482 0.3738 0.036 Uiso 1 1 calc R . .
C17 C 0.7358(14) 0.5923(6) 0.26165(15) 0.0769(19) Uani 1 1 d . . .
H17 H 0.7823 0.5064 0.2487 0.092 Uiso 1 1 calc R . .
C10 C 0.7030(8) 0.2502(4) 0.33048(13) 0.0455(11) Uani 1 1 d . . .
H10A H 0.6410 0.2977 0.3042 0.068 Uiso 1 1 calc R . .
H10B H 0.6445 0.1549 0.3325 0.068 Uiso 1 1 calc R . .
H10C H 0.8610 0.2459 0.3274 0.068 Uiso 1 1 calc R . .
C4 C 0.6866(8) -0.0422(4) 0.50015(13) 0.0404(11) Uani 1 1 d . . .
H4 H 0.7757 -0.0664 0.5251 0.048 Uiso 1 1 calc R . .
N1 N 0.8949(6) 0.1767(3) 0.47866(12) 0.0398(9) Uani 1 1 d D . .
C7 C 0.7004(6) 0.2495(3) 0.41690(12) 0.0259(8) Uani 1 1 d . . .
C3 C 0.5065(8) -0.1222(4) 0.48908(15) 0.0445(11) Uani 1 1 d . . .
H3 H 0.4702 -0.2015 0.5069 0.053 Uiso 1 1 calc R . .
C14 C 0.8323(7) 0.7118(4) 0.39392(14) 0.0407(10) Uani 1 1 d . . .
H14 H 0.8165 0.8053 0.4043 0.049 Uiso 1 1 calc R . .
C1 C 0.4245(7) 0.0304(4) 0.42421(14) 0.0326(9) Uani 1 1 d . . .
C19 C 0.7298(13) 0.8173(5) 0.28796(17) 0.0720(17) Uani 1 1 d . . .
H19 H 0.7718 0.9098 0.2958 0.086 Uiso 1 1 calc R . .
C18 C 0.8607(9) 0.7153(9) 0.26615(19) 0.083(2) Uani 1 1 d . . .
H18 H 1.0059 0.7277 0.2564 0.100 Uiso 1 1 calc R . .
C12 C 0.9779(6) 0.5093(4) 0.36190(14) 0.0380(10) Uani 1 1 d . . .
H12 H 1.0757 0.4463 0.3478 0.046 Uiso 1 1 calc R . .
C8 C 0.8737(7) 0.2790(4) 0.44497(14) 0.0375(10) Uani 1 1 d . . .
H8 H 0.9660 0.3579 0.4418 0.045 Uiso 1 1 calc R . .
C16 C 0.5292(10) 0.6205(7) 0.2799(2) 0.0720(18) Uani 1 1 d . . .
H16 H 0.4108 0.5571 0.2811 0.086 Uiso 1 1 calc R . .
C20 C 0.5301(10) 0.7568(7) 0.2955(2) 0.0737(19) Uani 1 1 d . . .
H20 H 0.4108 0.8021 0.3095 0.088 Uiso 1 1 calc R . .
C15 C 0.6686(6) 0.6042(4) 0.39571(13) 0.0321(9) Uani 1 1 d . . .
H15 H 0.5275 0.6144 0.4081 0.039 Uiso 1 1 calc R . .
H1 H 0.987(6) 0.180(4) 0.5027(11) 0.062(15) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.896(4) . ?
Fe1 C20 2.019(5) . ?
Fe1 C17 2.021(4) . ?
Fe1 C16 2.026(5) . ?
Fe1 C19 2.028(4) . ?
Fe1 C18 2.031(5) . ?
Fe1 C14 2.032(4) . ?
Fe1 C13 2.034(4) . ?
Fe1 C12 2.037(4) . ?
Fe1 C15 2.054(4) . ?
Fe1 C11 2.054(3) . ?
C5 N1 1.357(5) . ?
C5 C4 1.395(5) . ?
C5 C6 1.418(5) . ?
C11 C15 1.419(5) . ?
C11 C12 1.434(6) . ?
C11 C9 1.519(4) . ?
C6 C1 1.405(5) . ?
C6 C7 1.443(5) . ?
C13 C14 1.402(6) . ?
C13 C12 1.418(6) . ?
C13 H13 0.9300 . ?
C2 C1 1.378(5) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C9 C7 1.509(5) . ?
C9 C10 1.522(5) . ?
C9 H9 0.9800 . ?
C17 C16 1.381(8) . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 C3 1.360(6) . ?
C4 H4 0.9300 . ?
N1 C8 1.374(5) . ?
N1 H1 0.893(19) . ?
C7 C8 1.356(5) . ?
C3 H3 0.9300 . ?
C14 C15 1.413(5) . ?
C14 H14 0.9300 . ?
C19 C20 1.351(8) . ?
C19 C18 1.392(8) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C16 C20 1.354(8) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Fe1 C17 66.3(2) . . ?
C20 Fe1 C16 39.1(2) . . ?
C17 Fe1 C16 39.9(2) . . ?
C20 Fe1 C19 39.0(2) . . ?
C17 Fe1 C19 67.2(2) . . ?
C16 Fe1 C19 66.3(2) . . ?
C20 Fe1 C18 66.1(2) . . ?
C17 Fe1 C18 39.9(2) . . ?
C16 Fe1 C18 66.6(2) . . ?
C19 Fe1 C18 40.1(2) . . ?
C20 Fe1 C14 115.0(2) . . ?
C17 Fe1 C14 171.6(3) . . ?
C16 Fe1 C14 145.9(3) . . ?
C19 Fe1 C14 108.24(18) . . ?
C18 Fe1 C14 132.2(3) . . ?
C20 Fe1 C13 145.3(3) . . ?
C17 Fe1 C13 134.0(3) . . ?
C16 Fe1 C13 173.7(3) . . ?
C19 Fe1 C13 114.7(2) . . ?
C18 Fe1 C13 109.8(2) . . ?
C14 Fe1 C13 40.35(16) . . ?
C20 Fe1 C12 173.5(3) . . ?
C17 Fe1 C12 111.2(2) . . ?
C16 Fe1 C12 135.2(2) . . ?
C19 Fe1 C12 146.6(3) . . ?
C18 Fe1 C12 116.3(2) . . ?
C14 Fe1 C12 68.38(17) . . ?
C13 Fe1 C12 40.78(17) . . ?
C20 Fe1 C15 110.5(2) . . ?
C17 Fe1 C15 147.8(2) . . ?
C16 Fe1 C15 116.6(2) . . ?
C19 Fe1 C15 131.9(2) . . ?
C18 Fe1 C15 170.9(3) . . ?
C14 Fe1 C15 40.47(14) . . ?
C13 Fe1 C15 67.85(16) . . ?
C12 Fe1 C15 68.12(15) . . ?
C20 Fe1 C11 133.9(2) . . ?
C17 Fe1 C11 117.07(18) . . ?
C16 Fe1 C11 111.34(18) . . ?
C19 Fe1 C11 171.1(3) . . ?
C18 Fe1 C11 148.0(3) . . ?
C14 Fe1 C11 68.54(14) . . ?
C13 Fe1 C11 68.69(16) . . ?
C12 Fe1 C11 41.03(16) . . ?
C15 Fe1 C11 40.44(14) . . ?
N1 C5 C4 128.9(3) . . ?
N1 C5 C6 107.3(3) . . ?
C4 C5 C6 123.7(4) . . ?
C15 C11 C12 106.8(3) . . ?
C15 C11 C9 126.4(4) . . ?
C12 C11 C9 126.4(3) . . ?
C15 C11 Fe1 69.77(19) . . ?
C12 C11 Fe1 68.9(2) . . ?
C9 C11 Fe1 131.9(3) . . ?
C1 C6 C5 115.5(3) . . ?
C1 C6 C7 137.1(3) . . ?
C5 C6 C7 107.1(3) . . ?
C14 C13 C12 108.3(4) . . ?
C14 C13 Fe1 69.7(2) . . ?
C12 C13 Fe1 69.7(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 126.3 . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C7 C9 C11 109.6(3) . . ?
C7 C9 C10 111.8(3) . . ?
C11 C9 C10 111.9(3) . . ?
C7 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C16 C17 C18 107.4(5) . . ?
C16 C17 Fe1 70.3(3) . . ?
C18 C17 Fe1 70.4(3) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Fe1 C17 H17 124.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C5 N1 C8 109.0(3) . . ?
C5 N1 H1 124(3) . . ?
C8 N1 H1 126(3) . . ?
C8 C7 C6 105.5(3) . . ?
C8 C7 C9 124.6(3) . . ?
C6 C7 C9 129.5(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 Fe1 69.9(2) . . ?
C15 C14 Fe1 70.6(2) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 125.2 . . ?
C2 C1 C6 120.9(4) . . ?
C2 C1 Br1 117.4(3) . . ?
C6 C1 Br1 121.6(3) . . ?
C20 C19 C18 107.1(5) . . ?
C20 C19 Fe1 70.1(3) . . ?
C18 C19 Fe1 70.0(3) . . ?
C20 C19 H19 126.4 . . ?
C18 C19 H19 126.4 . . ?
Fe1 C19 H19 125.0 . . ?
C17 C18 C19 107.6(5) . . ?
C17 C18 Fe1 69.7(3) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Fe1 C18 H18 125.9 . . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 Fe1 69.5(2) . . ?
C11 C12 Fe1 70.1(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe1 C12 H12 125.9 . . ?
C7 C8 N1 111.0(3) . . ?
C7 C8 H8 124.5 . . ?
N1 C8 H8 124.5 . . ?
C20 C16 C17 107.7(5) . . ?
C20 C16 Fe1 70.2(3) . . ?
C17 C16 Fe1 69.8(3) . . ?
C20 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Fe1 C16 H16 125.5 . . ?
C19 C20 C16 110.1(5) . . ?
C19 C20 Fe1 70.9(3) . . ?
C16 C20 Fe1 70.7(3) . . ?
C19 C20 H20 124.9 . . ?
C16 C20 H20 124.9 . . ?
Fe1 C20 H20 125.0 . . ?
C14 C15 C11 108.6(3) . . ?
C14 C15 Fe1 68.9(2) . . ?
C11 C15 Fe1 69.8(2) . . ?
C14 C15 H15 125.7 . . ?
C11 C15 H15 125.7 . . ?
Fe1 C15 H15 127.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Fe1 C11 C15 -67.6(4) . . . . ?
C17 Fe1 C11 C15 -149.9(3) . . . . ?
C16 Fe1 C11 C15 -106.4(3) . . . . ?
C19 Fe1 C11 C15 -33.4(13) . . . . ?
C18 Fe1 C11 C15 174.0(4) . . . . ?
C14 Fe1 C11 C15 37.0(2) . . . . ?
C13 Fe1 C11 C15 80.4(3) . . . . ?
C12 Fe1 C11 C15 118.3(3) . . . . ?
C20 Fe1 C11 C12 174.1(3) . . . . ?
C17 Fe1 C11 C12 91.8(3) . . . . ?
C16 Fe1 C11 C12 135.4(3) . . . . ?
C19 Fe1 C11 C12 -151.7(12) . . . . ?
C18 Fe1 C11 C12 55.7(5) . . . . ?
C14 Fe1 C11 C12 -81.3(2) . . . . ?
C13 Fe1 C11 C12 -37.8(3) . . . . ?
C15 Fe1 C11 C12 -118.3(3) . . . . ?
C20 Fe1 C11 C9 53.6(5) . . . . ?
C17 Fe1 C11 C9 -28.6(5) . . . . ?
C16 Fe1 C11 C9 14.9(5) . . . . ?
C19 Fe1 C11 C9 87.8(12) . . . . ?
C18 Fe1 C11 C9 -64.8(6) . . . . ?
C14 Fe1 C11 C9 158.2(4) . . . . ?
C13 Fe1 C11 C9 -158.3(4) . . . . ?
C12 Fe1 C11 C9 -120.5(5) . . . . ?
C15 Fe1 C11 C9 121.3(5) . . . . ?
N1 C5 C6 C1 -176.7(3) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
N1 C5 C6 C7 -0.9(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C20 Fe1 C13 C14 56.5(5) . . . . ?
C17 Fe1 C13 C14 170.9(3) . . . . ?
C16 Fe1 C13 C14 -173.1(17) . . . . ?
C19 Fe1 C13 C14 89.5(3) . . . . ?
C18 Fe1 C13 C14 132.7(3) . . . . ?
C12 Fe1 C13 C14 -119.6(4) . . . . ?
C15 Fe1 C13 C14 -37.9(2) . . . . ?
C11 Fe1 C13 C14 -81.5(3) . . . . ?
C20 Fe1 C13 C12 176.1(4) . . . . ?
C17 Fe1 C13 C12 -69.6(4) . . . . ?
C16 Fe1 C13 C12 -53.5(18) . . . . ?
C19 Fe1 C13 C12 -150.9(3) . . . . ?
C18 Fe1 C13 C12 -107.7(4) . . . . ?
C14 Fe1 C13 C12 119.6(4) . . . . ?
C15 Fe1 C13 C12 81.7(3) . . . . ?
C11 Fe1 C13 C12 38.0(2) . . . . ?
C15 C11 C9 C7 -87.9(4) . . . . ?
C12 C11 C9 C7 84.0(4) . . . . ?
Fe1 C11 C9 C7 177.3(3) . . . . ?
C15 C11 C9 C10 147.6(4) . . . . ?
C12 C11 C9 C10 -40.6(5) . . . . ?
Fe1 C11 C9 C10 52.8(5) . . . . ?
C20 Fe1 C17 C16 -37.2(3) . . . . ?
C19 Fe1 C17 C16 -79.9(4) . . . . ?
C18 Fe1 C17 C16 -117.7(5) . . . . ?
C14 Fe1 C17 C16 -138.0(14) . . . . ?
C13 Fe1 C17 C16 177.3(3) . . . . ?
C12 Fe1 C17 C16 136.2(3) . . . . ?
C15 Fe1 C17 C16 53.9(5) . . . . ?
C11 Fe1 C17 C16 91.5(3) . . . . ?
C20 Fe1 C17 C18 80.4(4) . . . . ?
C16 Fe1 C17 C18 117.7(5) . . . . ?
C19 Fe1 C17 C18 37.8(3) . . . . ?
C14 Fe1 C17 C18 -20.4(16) . . . . ?
C13 Fe1 C17 C18 -65.0(4) . . . . ?
C12 Fe1 C17 C18 -106.1(4) . . . . ?
C15 Fe1 C17 C18 171.6(4) . . . . ?
C11 Fe1 C17 C18 -150.8(4) . . . . ?
N1 C5 C4 C3 175.9(4) . . . . ?
C6 C5 C4 C3 -1.4(6) . . . . ?
C4 C5 N1 C8 -177.2(4) . . . . ?
C6 C5 N1 C8 0.5(4) . . . . ?
C1 C6 C7 C8 175.5(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C1 C6 C7 C9 -11.5(7) . . . . ?
C5 C6 C7 C9 174.0(4) . . . . ?
C11 C9 C7 C8 -18.8(5) . . . . ?
C10 C9 C7 C8 105.8(4) . . . . ?
C11 C9 C7 C6 169.4(3) . . . . ?
C10 C9 C7 C6 -66.1(5) . . . . ?
C5 C4 C3 C2 0.9(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
Fe1 C13 C14 C15 60.4(3) . . . . ?
C12 C13 C14 Fe1 -59.3(3) . . . . ?
C20 Fe1 C14 C13 -148.4(3) . . . . ?
C17 Fe1 C14 C13 -51.4(14) . . . . ?
C16 Fe1 C14 C13 178.6(3) . . . . ?
C19 Fe1 C14 C13 -106.9(3) . . . . ?
C18 Fe1 C14 C13 -68.9(4) . . . . ?
C12 Fe1 C14 C13 37.7(3) . . . . ?
C15 Fe1 C14 C13 118.9(3) . . . . ?
C11 Fe1 C14 C13 81.9(3) . . . . ?
C20 Fe1 C14 C15 92.7(3) . . . . ?
C17 Fe1 C14 C15 -170.2(13) . . . . ?
C16 Fe1 C14 C15 59.8(4) . . . . ?
C19 Fe1 C14 C15 134.2(3) . . . . ?
C18 Fe1 C14 C15 172.3(3) . . . . ?
C13 Fe1 C14 C15 -118.9(3) . . . . ?
C12 Fe1 C14 C15 -81.2(2) . . . . ?
C11 Fe1 C14 C15 -36.9(2) . . . . ?
C3 C2 C1 C6 -0.2(6) . . . . ?
C3 C2 C1 Br1 -178.7(3) . . . . ?
C5 C6 C1 C2 -0.3(5) . . . . ?
C7 C6 C1 C2 -174.4(4) . . . . ?
C5 C6 C1 Br1 178.2(3) . . . . ?
C7 C6 C1 Br1 4.1(6) . . . . ?
C17 Fe1 C19 C20 80.0(4) . . . . ?
C16 Fe1 C19 C20 36.4(4) . . . . ?
C18 Fe1 C19 C20 117.7(5) . . . . ?
C14 Fe1 C19 C20 -107.5(4) . . . . ?
C13 Fe1 C19 C20 -150.4(4) . . . . ?
C12 Fe1 C19 C20 174.3(4) . . . . ?
C15 Fe1 C19 C20 -68.8(4) . . . . ?
C11 Fe1 C19 C20 -40.1(13) . . . . ?
C20 Fe1 C19 C18 -117.7(5) . . . . ?
C17 Fe1 C19 C18 -37.6(4) . . . . ?
C16 Fe1 C19 C18 -81.2(4) . . . . ?
C14 Fe1 C19 C18 134.9(4) . . . . ?
C13 Fe1 C19 C18 91.9(4) . . . . ?
C12 Fe1 C19 C18 56.7(5) . . . . ?
C15 Fe1 C19 C18 173.6(3) . . . . ?
C11 Fe1 C19 C18 -157.7(11) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
Fe1 C17 C18 C19 -59.8(4) . . . . ?
C16 C17 C18 Fe1 60.8(4) . . . . ?
C20 C19 C18 C17 -1.0(6) . . . . ?
Fe1 C19 C18 C17 59.7(4) . . . . ?
C20 C19 C18 Fe1 -60.6(4) . . . . ?
C20 Fe1 C18 C17 -81.1(4) . . . . ?
C16 Fe1 C18 C17 -38.2(4) . . . . ?
C19 Fe1 C18 C17 -118.7(5) . . . . ?
C14 Fe1 C18 C17 176.1(4) . . . . ?
C13 Fe1 C18 C17 136.1(4) . . . . ?
C12 Fe1 C18 C17 92.2(4) . . . . ?
C15 Fe1 C18 C17 -150.5(11) . . . . ?
C11 Fe1 C18 C17 54.9(5) . . . . ?
C20 Fe1 C18 C19 37.6(4) . . . . ?
C17 Fe1 C18 C19 118.7(5) . . . . ?
C16 Fe1 C18 C19 80.5(4) . . . . ?
C14 Fe1 C18 C19 -65.2(4) . . . . ?
C13 Fe1 C18 C19 -105.1(4) . . . . ?
C12 Fe1 C18 C19 -149.1(4) . . . . ?
C15 Fe1 C18 C19 -31.8(14) . . . . ?
C11 Fe1 C18 C19 173.7(4) . . . . ?
C14 C13 C12 C11 -0.6(5) . . . . ?
Fe1 C13 C12 C11 -59.8(3) . . . . ?
C14 C13 C12 Fe1 59.3(3) . . . . ?
C15 C11 C12 C13 -0.3(4) . . . . ?
C9 C11 C12 C13 -173.4(3) . . . . ?
Fe1 C11 C12 C13 59.4(3) . . . . ?
C15 C11 C12 Fe1 -59.7(2) . . . . ?
C9 C11 C12 Fe1 127.1(3) . . . . ?
C20 Fe1 C12 C13 -159.8(18) . . . . ?
C17 Fe1 C12 C13 133.7(3) . . . . ?
C16 Fe1 C12 C13 172.8(3) . . . . ?
C19 Fe1 C12 C13 53.3(5) . . . . ?
C18 Fe1 C12 C13 90.3(4) . . . . ?
C14 Fe1 C12 C13 -37.3(3) . . . . ?
C15 Fe1 C12 C13 -81.0(3) . . . . ?
C11 Fe1 C12 C13 -119.0(4) . . . . ?
C20 Fe1 C12 C11 -40.8(19) . . . . ?
C17 Fe1 C12 C11 -107.3(3) . . . . ?
C16 Fe1 C12 C11 -68.2(4) . . . . ?
C19 Fe1 C12 C11 172.3(3) . . . . ?
C18 Fe1 C12 C11 -150.7(3) . . . . ?
C14 Fe1 C12 C11 81.7(2) . . . . ?
C13 Fe1 C12 C11 119.0(4) . . . . ?
C15 Fe1 C12 C11 38.0(2) . . . . ?
C6 C7 C8 N1 -0.7(4) . . . . ?
C9 C7 C8 N1 -174.2(4) . . . . ?
C5 N1 C8 C7 0.2(5) . . . . ?
C18 C17 C16 C20 -0.8(6) . . . . ?
Fe1 C17 C16 C20 60.2(4) . . . . ?
C18 C17 C16 Fe1 -61.0(4) . . . . ?
C17 Fe1 C16 C20 -118.5(5) . . . . ?
C19 Fe1 C16 C20 -36.3(4) . . . . ?
C18 Fe1 C16 C20 -80.3(4) . . . . ?
C14 Fe1 C16 C20 51.4(5) . . . . ?
C13 Fe1 C16 C20 -136.6(17) . . . . ?
C12 Fe1 C16 C20 175.2(3) . . . . ?
C15 Fe1 C16 C20 90.3(4) . . . . ?
C11 Fe1 C16 C20 134.4(4) . . . . ?
C20 Fe1 C16 C17 118.5(5) . . . . ?
C19 Fe1 C16 C17 82.2(3) . . . . ?
C18 Fe1 C16 C17 38.2(3) . . . . ?
C14 Fe1 C16 C17 170.0(3) . . . . ?
C13 Fe1 C16 C17 -18.1(19) . . . . ?
C12 Fe1 C16 C17 -66.2(4) . . . . ?
C15 Fe1 C16 C17 -151.2(3) . . . . ?
C11 Fe1 C16 C17 -107.1(3) . . . . ?
C18 C19 C20 C16 0.5(6) . . . . ?
Fe1 C19 C20 C16 -60.1(4) . . . . ?
C18 C19 C20 Fe1 60.6(4) . . . . ?
C17 C16 C20 C19 0.2(6) . . . . ?
Fe1 C16 C20 C19 60.2(4) . . . . ?
C17 C16 C20 Fe1 -60.0(4) . . . . ?
C17 Fe1 C20 C19 -82.4(4) . . . . ?
C16 Fe1 C20 C19 -120.4(5) . . . . ?
C18 Fe1 C20 C19 -38.6(4) . . . . ?
C14 Fe1 C20 C19 88.5(4) . . . . ?
C13 Fe1 C20 C19 51.9(5) . . . . ?
C12 Fe1 C20 C19 -151.4(17) . . . . ?
C15 Fe1 C20 C19 132.2(3) . . . . ?
C11 Fe1 C20 C19 172.1(3) . . . . ?
C17 Fe1 C20 C16 38.0(4) . . . . ?
C19 Fe1 C20 C16 120.4(5) . . . . ?
C18 Fe1 C20 C16 81.8(4) . . . . ?
C14 Fe1 C20 C16 -151.1(4) . . . . ?
C13 Fe1 C20 C16 172.3(4) . . . . ?
C12 Fe1 C20 C16 -31(2) . . . . ?
C15 Fe1 C20 C16 -107.3(4) . . . . ?
C11 Fe1 C20 C16 -67.5(4) . . . . ?
C13 C14 C15 C11 -1.4(4) . . . . ?
Fe1 C14 C15 C11 58.6(3) . . . . ?
C13 C14 C15 Fe1 -60.0(3) . . . . ?
C12 C11 C15 C14 1.0(4) . . . . ?
C9 C11 C15 C14 174.2(3) . . . . ?
Fe1 C11 C15 C14 -58.1(3) . . . . ?
C12 C11 C15 Fe1 59.1(2) . . . . ?
C9 C11 C15 Fe1 -127.7(4) . . . . ?
C20 Fe1 C15 C14 -104.9(3) . . . . ?
C17 Fe1 C15 C14 177.3(4) . . . . ?
C16 Fe1 C15 C14 -147.2(3) . . . . ?
C19 Fe1 C15 C14 -66.1(4) . . . . ?
C18 Fe1 C15 C14 -39.0(13) . . . . ?
C13 Fe1 C15 C14 37.7(2) . . . . ?
C12 Fe1 C15 C14 81.9(3) . . . . ?
C11 Fe1 C15 C14 120.4(3) . . . . ?
C20 Fe1 C15 C11 134.6(3) . . . . ?
C17 Fe1 C15 C11 56.9(5) . . . . ?
C16 Fe1 C15 C11 92.3(3) . . . . ?
C19 Fe1 C15 C11 173.4(3) . . . . ?
C18 Fe1 C15 C11 -159.4(12) . . . . ?
C14 Fe1 C15 C11 -120.4(3) . . . . ?
C13 Fe1 C15 C11 -82.7(3) . . . . ?
C12 Fe1 C15 C11 -38.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 1000190'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 Fe N'
_chemical_formula_weight         291.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   6.0146(3)
_cell_length_b                   23.0686(8)
_cell_length_c                   9.9522(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.970(4)
_cell_angle_gamma                90
_cell_volume                     1370.65(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3327
_cell_measurement_theta_min      3.3507
_cell_measurement_theta_max      28.8981

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.084
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            8058
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         28.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_point_group_measured_fraction_full 0.824
_reflns_number_total             4966
_reflns_number_gt                4499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.540
_reflns_Friedel_fraction_max     0.490
_reflns_Friedel_fraction_full    0.640

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

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.1760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0204(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.023(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4966
_refine_ls_number_parameters     360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23244(8) 0.70772(2) 0.97805(5) 0.03606(13) Uani 1 1 d . . . . .
Fe2 Fe 0.85828(9) 0.39703(2) 0.42255(5) 0.03702(14) Uani 1 1 d . . . . .
N2 N 1.1237(7) 0.5191(2) 0.6109(4) 0.0575(10) Uani 1 1 d . . . . .
C29 C 0.8283(6) 0.58647(16) 0.5196(3) 0.0383(8) Uani 1 1 d . . . . .
C28 C 0.8846(7) 0.52418(16) 0.5624(4) 0.0415(8) Uani 1 1 d . . . . .
H28 H 0.7972 0.5133 0.6354 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4404(7) 0.52144(16) 0.9863(4) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.4237(8) 0.57954(19) 1.1904(4) 0.0603(11) Uani 1 1 d . . . . .
C17 C 0.2634(7) 0.48532(19) 1.0038(4) 0.0467(10) Uani 1 1 d . . . . .
H17 H 0.1499 0.4982 1.0521 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6101(7) 0.45793(17) 0.4119(4) 0.0465(10) Uani 1 1 d . . . . .
H19 H 0.4933 0.4591 0.4652 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8218(7) 0.48490(17) 0.4424(4) 0.0346(8) Uani 1 1 d . . . . .
C22 C 0.9505(8) 0.47245(16) 0.3350(4) 0.0447(9) Uani 1 1 d . . . . .
H22 H 1.0962 0.4847 0.3286 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6317(8) 0.61146(19) 0.5501(4) 0.0507(10) Uani 1 1 d . . . . .
H34 H 0.5346 0.5900 0.5965 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2759(7) 0.61954(17) 0.9718(4) 0.0339(8) Uani 1 1 d . . . . .
C11 C 0.4539(6) 0.58214(15) 1.0465(4) 0.0399(8) Uani 1 1 d . . . . .
H11 H 0.6013 0.5987 1.0373 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0567(7) 0.66633(18) 0.9066(5) 0.0545(11) Uani 1 1 d . . . . .
H4 H -0.2001 0.6813 0.9074 0.065 Uiso 1 1 calc R U . . .
C30 C 0.9668(8) 0.61848(19) 0.4471(5) 0.0529(11) Uani 1 1 d . . . . .
H30 H 1.0983 0.6023 0.4237 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5773(9) 0.6677(2) 0.5128(5) 0.0595(12) Uani 1 1 d . . . . .
H33 H 0.4455 0.6842 0.5352 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2831(7) 0.64441(16) 0.8416(4) 0.0415(9) Uani 1 1 d . . . . .
H2 H 0.4031 0.6423 0.7909 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9092(9) 0.6748(2) 0.4094(5) 0.0639(14) Uani 1 1 d . . . . .
H31 H 1.0028 0.6963 0.3606 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6042(8) 0.50191(19) 0.9114(4) 0.0524(10) Uani 1 1 d . . . . .
H13 H 0.7236 0.5259 0.8977 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7169(9) 0.69908(19) 0.4431(4) 0.0590(12) Uani 1 1 d . . . . .
H32 H 0.6811 0.7371 0.4183 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0631(7) 0.63311(17) 1.0104(4) 0.0442(9) Uani 1 1 d . . . . .
H5 H 0.0109 0.6220 1.0907 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8206(12) 0.3097(2) 0.4280(6) 0.0723(18) Uani 1 1 d . . . . .
H25 H 0.7152 0.2886 0.3718 0.087 Uiso 1 1 calc R U . . .
C24 C 0.7903(9) 0.3327(2) 0.5525(6) 0.0639(14) Uani 1 1 d . . . . .
H24 H 0.6612 0.3293 0.5947 0.077 Uiso 1 1 calc R U . . .
C23 C 0.9857(9) 0.36200(19) 0.6048(4) 0.0569(12) Uani 1 1 d . . . . .
H23 H 1.0095 0.3817 0.6868 0.068 Uiso 1 1 calc R U . . .
C26 C 1.0336(11) 0.3233(2) 0.4012(5) 0.0719(16) Uani 1 1 d . . . . .
H26 H 1.0974 0.3127 0.3242 0.086 Uiso 1 1 calc R U . . .
C27 C 1.1382(8) 0.3560(2) 0.5104(6) 0.0646(14) Uani 1 1 d . . . . .
H27 H 1.2829 0.3709 0.5183 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8158(10) 0.43808(18) 0.2403(4) 0.0593(13) Uani 1 1 d . . . . .
H21 H 0.8584 0.4238 0.1599 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3201(8) 0.7485(2) 1.1586(4) 0.0541(11) Uani 1 1 d . . . . .
H10 H 0.3065 0.7332 1.2437 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0780(8) 0.67283(17) 0.8021(4) 0.0525(11) Uani 1 1 d . . . . .
H3 H 0.0390 0.6924 0.7210 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6069(9) 0.42886(18) 0.2866(5) 0.0624(14) Uani 1 1 d . . . . .
H20 H 0.4883 0.4075 0.2428 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4188(9) 0.41048(19) 0.8761(4) 0.0623(13) Uani 1 1 d . . . . .
H15 H 0.4125 0.3732 0.8402 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4658(10) 0.7716(2) 0.9671(5) 0.0633(13) Uani 1 1 d . . . . .
H7 H 0.5630 0.7744 0.9015 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5069(8) 0.74328(19) 1.0900(4) 0.0542(11) Uani 1 1 d . . . . .
H6 H 0.6384 0.7239 1.1217 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1558(9) 0.7804(2) 1.0790(6) 0.0732(17) Uani 1 1 d . . . . .
H9 H 0.0139 0.7898 1.1005 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5910(9) 0.4464(2) 0.8565(5) 0.0630(13) Uani 1 1 d . . . . .
H14 H 0.7014 0.4337 0.8057 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2546(9) 0.4297(2) 0.9495(5) 0.0593(13) Uani 1 1 d . . . . .
H16 H 0.1362 0.4053 0.9630 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2475(12) 0.7954(2) 0.9598(6) 0.0737(19) Uani 1 1 d . . . . .
H8 H 0.1768 0.8173 0.8886 0.088 Uiso 1 1 calc R U . . .
H1A H 0.510(9) 0.553(2) 1.232(5) 0.067(15) Uiso 1 1 d . . . . .
H2A H 1.159(9) 0.481(3) 0.655(5) 0.086(17) Uiso 1 1 d . . . . .
H1B H 0.438(8) 0.608(2) 1.228(5) 0.057(15) Uiso 1 1 d . . . . .
H2B H 1.141(11) 0.538(3) 0.691(7) 0.12(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.035(5) . ?
Fe1 C4 2.035(4) . ?
Fe1 C9 2.036(5) . ?
Fe1 C10 2.040(4) . ?
Fe1 C2 2.042(4) . ?
Fe1 C5 2.045(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C7 2.046(5) . ?
Fe1 C6 2.048(4) . ?
Fe1 C1 2.053(4) . ?
Fe2 C26 2.026(5) . ?
Fe2 C25 2.029(5) . ?
Fe2 C27 2.034(4) . ?
Fe2 C21 2.035(4) . ?
Fe2 C20 2.040(4) . ?
Fe2 C24 2.042(5) . ?
Fe2 C19 2.043(4) . ?
Fe2 C23 2.048(4) . ?
Fe2 C18 2.051(4) . ?
Fe2 C22 2.052(4) . ?
N2 C28 1.465(5) . ?
N2 H2A 0.99(6) . ?
N2 H2B 0.90(7) . ?
C29 C30 1.380(6) . ?
C29 C34 1.382(6) . ?
C29 C28 1.525(5) . ?
C28 C18 1.510(5) . ?
C28 H28 0.9800 . ?
C12 C17 1.379(6) . ?
C12 C13 1.381(6) . ?
C12 C11 1.521(5) . ?
N1 C11 1.467(5) . ?
N1 H1A 0.87(5) . ?
N1 H1B 0.76(5) . ?
C17 C16 1.391(6) . ?
C17 H17 0.9300 . ?
C19 C20 1.414(6) . ?
C19 C18 1.417(6) . ?
C19 H19 0.9300 . ?
C18 C22 1.423(5) . ?
C22 C21 1.411(6) . ?
C22 H22 0.9300 . ?
C34 C33 1.378(6) . ?
C34 H34 0.9300 . ?
C1 C5 1.415(6) . ?
C1 C2 1.423(5) . ?
C1 C11 1.500(5) . ?
C11 H11 0.9800 . ?
C4 C3 1.402(7) . ?
C4 C5 1.412(6) . ?
C4 H4 0.9300 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C33 C32 1.361(7) . ?
C33 H33 0.9300 . ?
C2 C3 1.410(6) . ?
C2 H2 0.9300 . ?
C31 C32 1.363(7) . ?
C31 H31 0.9300 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C32 H32 0.9300 . ?
C5 H5 0.9300 . ?
C25 C26 1.376(8) . ?
C25 C24 1.381(8) . ?
C25 H25 0.9300 . ?
C24 C23 1.400(7) . ?
C24 H24 0.9300 . ?
C23 C27 1.398(7) . ?
C23 H23 0.9300 . ?
C26 C27 1.407(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C21 C20 1.406(7) . ?
C21 H21 0.9300 . ?
C10 C6 1.388(7) . ?
C10 C9 1.398(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C15 C14 1.359(7) . ?
C15 C16 1.371(7) . ?
C15 H15 0.9300 . ?
C7 C6 1.383(7) . ?
C7 C8 1.417(8) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C9 C8 1.411(8) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Fe1 C4 118.7(2) . . ?
C8 Fe1 C9 40.6(2) . . ?
C4 Fe1 C9 108.9(2) . . ?
C8 Fe1 C10 67.1(2) . . ?
C4 Fe1 C10 130.0(2) . . ?
C9 Fe1 C10 40.1(2) . . ?
C8 Fe1 C2 129.8(2) . . ?
C4 Fe1 C2 67.80(18) . . ?
C9 Fe1 C2 168.0(2) . . ?
C10 Fe1 C2 150.69(18) . . ?
C8 Fe1 C5 151.6(2) . . ?
C4 Fe1 C5 40.48(16) . . ?
C9 Fe1 C5 117.9(2) . . ?
C10 Fe1 C5 109.27(18) . . ?
C2 Fe1 C5 67.67(16) . . ?
C8 Fe1 C3 109.60(18) . . ?
C4 Fe1 C3 40.18(19) . . ?
C9 Fe1 C3 129.8(2) . . ?
C10 Fe1 C3 167.9(2) . . ?
C2 Fe1 C3 40.36(17) . . ?
C5 Fe1 C3 67.69(18) . . ?
C8 Fe1 C7 40.6(2) . . ?
C4 Fe1 C7 151.8(2) . . ?
C9 Fe1 C7 68.4(2) . . ?
C10 Fe1 C7 67.02(19) . . ?
C2 Fe1 C7 108.68(19) . . ?
C5 Fe1 C7 166.4(2) . . ?
C3 Fe1 C7 118.72(19) . . ?
C8 Fe1 C6 67.0(2) . . ?
C4 Fe1 C6 167.5(2) . . ?
C9 Fe1 C6 67.5(2) . . ?
C10 Fe1 C6 39.71(19) . . ?
C2 Fe1 C6 118.22(18) . . ?
C5 Fe1 C6 129.45(18) . . ?
C3 Fe1 C6 151.2(2) . . ?
C7 Fe1 C6 39.48(19) . . ?
C8 Fe1 C1 167.3(2) . . ?
C4 Fe1 C1 68.35(16) . . ?
C9 Fe1 C1 150.2(2) . . ?
C10 Fe1 C1 117.61(17) . . ?
C2 Fe1 C1 40.65(14) . . ?
C5 Fe1 C1 40.41(16) . . ?
C3 Fe1 C1 68.31(15) . . ?
C7 Fe1 C1 128.4(2) . . ?
C6 Fe1 C1 108.43(17) . . ?
C26 Fe2 C25 39.7(2) . . ?
C26 Fe2 C27 40.6(2) . . ?
C25 Fe2 C27 67.4(2) . . ?
C26 Fe2 C21 107.9(2) . . ?
C25 Fe2 C21 118.9(2) . . ?
C27 Fe2 C21 127.4(2) . . ?
C26 Fe2 C20 125.9(2) . . ?
C25 Fe2 C20 107.4(2) . . ?
C27 Fe2 C20 163.9(2) . . ?
C21 Fe2 C20 40.4(2) . . ?
C26 Fe2 C24 66.6(2) . . ?
C25 Fe2 C24 39.6(2) . . ?
C27 Fe2 C24 67.0(2) . . ?
C21 Fe2 C24 152.8(2) . . ?
C20 Fe2 C24 119.5(2) . . ?
C26 Fe2 C19 163.4(2) . . ?
C25 Fe2 C19 126.9(2) . . ?
C27 Fe2 C19 154.6(2) . . ?
C21 Fe2 C19 67.78(19) . . ?
C20 Fe2 C19 40.53(18) . . ?
C24 Fe2 C19 109.3(2) . . ?
C26 Fe2 C23 67.56(19) . . ?
C25 Fe2 C23 67.40(19) . . ?
C27 Fe2 C23 40.0(2) . . ?
C21 Fe2 C23 165.1(2) . . ?
C20 Fe2 C23 153.8(2) . . ?
C24 Fe2 C23 40.0(2) . . ?
C19 Fe2 C23 120.64(19) . . ?
C26 Fe2 C18 154.5(2) . . ?
C25 Fe2 C18 164.9(2) . . ?
C27 Fe2 C18 120.73(19) . . ?
C21 Fe2 C18 67.82(16) . . ?
C20 Fe2 C18 68.21(15) . . ?
C24 Fe2 C18 128.7(2) . . ?
C19 Fe2 C18 40.49(16) . . ?
C23 Fe2 C18 109.73(17) . . ?
C26 Fe2 C22 119.7(2) . . ?
C25 Fe2 C22 152.9(2) . . ?
C27 Fe2 C22 108.93(19) . . ?
C21 Fe2 C22 40.38(17) . . ?
C20 Fe2 C22 68.29(18) . . ?
C24 Fe2 C22 166.0(2) . . ?
C19 Fe2 C22 68.20(17) . . ?
C23 Fe2 C22 128.25(18) . . ?
C18 Fe2 C22 40.57(15) . . ?
C28 N2 H2A 111(3) . . ?
C28 N2 H2B 105(4) . . ?
H2A N2 H2B 92(5) . . ?
C30 C29 C34 118.6(4) . . ?
C30 C29 C28 121.5(4) . . ?
C34 C29 C28 119.9(3) . . ?
N2 C28 C18 110.7(3) . . ?
N2 C28 C29 110.1(3) . . ?
C18 C28 C29 108.6(3) . . ?
N2 C28 H28 109.1 . . ?
C18 C28 H28 109.1 . . ?
C29 C28 H28 109.1 . . ?
C17 C12 C13 118.9(4) . . ?
C17 C12 C11 120.8(4) . . ?
C13 C12 C11 120.3(4) . . ?
C11 N1 H1A 111(3) . . ?
C11 N1 H1B 115(4) . . ?
H1A N1 H1B 111(5) . . ?
C12 C17 C16 120.1(4) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C20 C19 C18 108.2(4) . . ?
C20 C19 Fe2 69.6(2) . . ?
C18 C19 Fe2 70.0(2) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe2 C19 H19 126.1 . . ?
C19 C18 C22 107.9(4) . . ?
C19 C18 C28 124.4(4) . . ?
C22 C18 C28 127.5(4) . . ?
C19 C18 Fe2 69.5(2) . . ?
C22 C18 Fe2 69.8(2) . . ?
C28 C18 Fe2 130.5(3) . . ?
C21 C22 C18 107.1(4) . . ?
C21 C22 Fe2 69.1(2) . . ?
C18 C22 Fe2 69.7(2) . . ?
C21 C22 H22 126.4 . . ?
C18 C22 H22 126.4 . . ?
Fe2 C22 H22 126.3 . . ?
C33 C34 C29 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 C11 127.4(3) . . ?
C2 C1 C11 125.8(4) . . ?
C5 C1 Fe1 69.5(2) . . ?
C2 C1 Fe1 69.3(2) . . ?
C11 C1 Fe1 129.9(3) . . ?
N1 C11 C1 110.0(3) . . ?
N1 C11 C12 109.9(3) . . ?
C1 C11 C12 109.5(3) . . ?
N1 C11 H11 109.2 . . ?
C1 C11 H11 109.2 . . ?
C12 C11 H11 109.2 . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 Fe1 70.3(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.2 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C3 C2 C1 108.6(4) . . ?
C3 C2 Fe1 69.9(2) . . ?
C1 C2 Fe1 70.1(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.9 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 Fe1 69.4(2) . . ?
C1 C5 Fe1 70.1(2) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.4 . . ?
C26 C25 C24 108.3(5) . . ?
C26 C25 Fe2 70.0(3) . . ?
C24 C25 Fe2 70.7(3) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe2 C25 H25 125.0 . . ?
C25 C24 C23 108.9(5) . . ?
C25 C24 Fe2 69.7(3) . . ?
C23 C24 Fe2 70.2(3) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
Fe2 C24 H24 126.1 . . ?
C27 C23 C24 107.0(4) . . ?
C27 C23 Fe2 69.4(3) . . ?
C24 C23 Fe2 69.8(3) . . ?
C27 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
Fe2 C23 H23 125.9 . . ?
C25 C26 C27 108.2(5) . . ?
C25 C26 Fe2 70.3(3) . . ?
C27 C26 Fe2 70.0(3) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Fe2 C26 H26 125.4 . . ?
C23 C27 C26 107.7(5) . . ?
C23 C27 Fe2 70.5(3) . . ?
C26 C27 Fe2 69.4(3) . . ?
C23 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Fe2 C27 H27 125.5 . . ?
C20 C21 C22 109.3(4) . . ?
C20 C21 Fe2 70.0(2) . . ?
C22 C21 Fe2 70.5(2) . . ?
C20 C21 H21 125.4 . . ?
C22 C21 H21 125.4 . . ?
Fe2 C21 H21 125.7 . . ?
C6 C10 C9 109.0(4) . . ?
C6 C10 Fe1 70.4(2) . . ?
C9 C10 Fe1 69.8(2) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
Fe1 C10 H10 125.9 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 Fe1 69.7(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.3 . . ?
C21 C20 C19 107.5(4) . . ?
C21 C20 Fe2 69.6(2) . . ?
C19 C20 Fe2 69.9(2) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
Fe2 C20 H20 125.8 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C6 C7 C8 107.1(5) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 Fe1 69.2(3) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 H7 126.5 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C6 C10 109.0(5) . . ?
C7 C6 Fe1 70.2(3) . . ?
C10 C6 Fe1 69.8(2) . . ?
C7 C6 H6 125.5 . . ?
C10 C6 H6 125.5 . . ?
Fe1 C6 H6 126.0 . . ?
C10 C9 C8 106.5(5) . . ?
C10 C9 Fe1 70.1(3) . . ?
C8 C9 Fe1 69.7(3) . . ?
C10 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
Fe1 C9 H9 125.1 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C9 C8 C7 108.4(5) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C29 C28 N2 42.1(5) . . . . ?
C34 C29 C28 N2 -139.8(4) . . . . ?
C30 C29 C28 C18 -79.3(5) . . . . ?
C34 C29 C28 C18 98.8(4) . . . . ?
C13 C12 C17 C16 1.6(6) . . . . ?
C11 C12 C17 C16 -179.3(4) . . . . ?
C20 C19 C18 C22 0.0(4) . . . . ?
Fe2 C19 C18 C22 59.4(3) . . . . ?
C20 C19 C18 C28 174.9(4) . . . . ?
Fe2 C19 C18 C28 -125.8(4) . . . . ?
C20 C19 C18 Fe2 -59.3(3) . . . . ?
N2 C28 C18 C19 148.3(4) . . . . ?
C29 C28 C18 C19 -90.8(4) . . . . ?
N2 C28 C18 C22 -37.9(5) . . . . ?
C29 C28 C18 C22 83.1(5) . . . . ?
N2 C28 C18 Fe2 56.8(5) . . . . ?
C29 C28 C18 Fe2 177.7(3) . . . . ?
C19 C18 C22 C21 0.1(4) . . . . ?
C28 C18 C22 C21 -174.6(4) . . . . ?
Fe2 C18 C22 C21 59.2(3) . . . . ?
C19 C18 C22 Fe2 -59.2(3) . . . . ?
C28 C18 C22 Fe2 126.2(4) . . . . ?
C30 C29 C34 C33 -1.9(6) . . . . ?
C28 C29 C34 C33 179.9(4) . . . . ?
C5 C1 C11 N1 -23.1(6) . . . . ?
C2 C1 C11 N1 162.5(4) . . . . ?
Fe1 C1 C11 N1 70.6(4) . . . . ?
C5 C1 C11 C12 97.8(5) . . . . ?
C2 C1 C11 C12 -76.7(5) . . . . ?
Fe1 C1 C11 C12 -168.6(3) . . . . ?
C17 C12 C11 N1 50.8(5) . . . . ?
C13 C12 C11 N1 -130.1(4) . . . . ?
C17 C12 C11 C1 -70.1(4) . . . . ?
C13 C12 C11 C1 109.0(4) . . . . ?
C34 C29 C30 C31 1.4(6) . . . . ?
C28 C29 C30 C31 179.6(4) . . . . ?
C29 C34 C33 C32 1.0(7) . . . . ?
C5 C1 C2 C3 0.2(4) . . . . ?
C11 C1 C2 C3 175.6(4) . . . . ?
Fe1 C1 C2 C3 -59.5(3) . . . . ?
C5 C1 C2 Fe1 59.7(3) . . . . ?
C11 C1 C2 Fe1 -124.9(4) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C17 C12 C13 C14 -0.8(6) . . . . ?
C11 C12 C13 C14 -180.0(4) . . . . ?
C34 C33 C32 C31 0.5(7) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
C3 C4 C5 C1 1.0(5) . . . . ?
Fe1 C4 C5 C1 -59.3(3) . . . . ?
C3 C4 C5 Fe1 60.3(3) . . . . ?
C2 C1 C5 C4 -0.8(4) . . . . ?
C11 C1 C5 C4 -176.0(4) . . . . ?
Fe1 C1 C5 C4 58.8(3) . . . . ?
C2 C1 C5 Fe1 -59.6(3) . . . . ?
C11 C1 C5 Fe1 125.1(4) . . . . ?
C26 C25 C24 C23 0.8(6) . . . . ?
Fe2 C25 C24 C23 -59.5(3) . . . . ?
C26 C25 C24 Fe2 60.2(4) . . . . ?
C25 C24 C23 C27 -0.6(5) . . . . ?
Fe2 C24 C23 C27 -59.7(3) . . . . ?
C25 C24 C23 Fe2 59.1(3) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
Fe2 C25 C26 C27 60.0(3) . . . . ?
C24 C25 C26 Fe2 -60.6(4) . . . . ?
C24 C23 C27 C26 0.3(5) . . . . ?
Fe2 C23 C27 C26 -59.7(3) . . . . ?
C24 C23 C27 Fe2 59.9(3) . . . . ?
C25 C26 C27 C23 0.2(5) . . . . ?
Fe2 C26 C27 C23 60.4(3) . . . . ?
C25 C26 C27 Fe2 -60.2(3) . . . . ?
C18 C22 C21 C20 -0.1(5) . . . . ?
Fe2 C22 C21 C20 59.4(3) . . . . ?
C18 C22 C21 Fe2 -59.6(3) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
Fe1 C4 C3 C2 59.3(3) . . . . ?
C5 C4 C3 Fe1 -60.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
Fe1 C2 C3 C4 -59.2(3) . . . . ?
C1 C2 C3 Fe1 59.6(3) . . . . ?
C22 C21 C20 C19 0.2(5) . . . . ?
Fe2 C21 C20 C19 59.9(3) . . . . ?
C22 C21 C20 Fe2 -59.7(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
Fe2 C19 C20 C21 -59.7(3) . . . . ?
C18 C19 C20 Fe2 59.6(3) . . . . ?
C8 C7 C6 C10 0.5(5) . . . . ?
Fe1 C7 C6 C10 -59.3(3) . . . . ?
C8 C7 C6 Fe1 59.8(3) . . . . ?
C9 C10 C6 C7 0.2(5) . . . . ?
Fe1 C10 C6 C7 59.5(3) . . . . ?
C9 C10 C6 Fe1 -59.3(3) . . . . ?
C6 C10 C9 C8 -0.8(5) . . . . ?
Fe1 C10 C9 C8 -60.5(3) . . . . ?
C6 C10 C9 Fe1 59.7(3) . . . . ?
C16 C15 C14 C13 0.9(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C12 C17 C16 C15 -1.1(6) . . . . ?
C10 C9 C8 C7 1.1(6) . . . . ?
Fe1 C9 C8 C7 -59.7(4) . . . . ?
C10 C9 C8 Fe1 60.8(3) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
Fe1 C7 C8 C9 59.5(4) . . . . ?
C6 C7 C8 Fe1 -60.4(3) . . . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000191'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Fe O2'
_chemical_formula_weight         436.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   5.8706(2)
_cell_length_b                   24.6518(7)
_cell_length_c                   14.8502(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.859(3)
_cell_angle_gamma                90
_cell_volume                     2148.89(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    3559
_cell_measurement_theta_min      3.1968
_cell_measurement_theta_max      29.0582

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            10642
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.203
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.833
_reflns_number_total             7298
_reflns_number_gt                6468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.654
_reflns_Friedel_fraction_full    0.660

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

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.0240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.019(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7298
_refine_ls_number_parameters     543
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe -0.73891(9) 0.50484(2) -0.04259(4) 0.04106(15) Uani 1 1 d . . . . .
Fe1 Fe -0.28783(9) 0.72281(2) 0.27321(4) 0.04326(15) Uani 1 1 d . . . . .
O2 O 0.2309(5) 0.53397(15) 0.4425(2) 0.0668(9) Uani 1 1 d . . . . .
O1 O 0.0473(6) 0.54100(14) 0.2408(2) 0.0686(10) Uani 1 1 d . . . . .
O3 O -0.5421(6) 0.64024(15) -0.3684(2) 0.0790(11) Uani 1 1 d . . . . .
O4 O -0.3442(5) 0.67090(13) -0.1775(2) 0.0646(9) Uani 1 1 d . . . . .
C42 C -0.7673(6) 0.71843(19) -0.3549(2) 0.0440(9) Uani 1 1 d . . . . .
C39 C -0.7215(6) 0.64901(16) -0.2258(2) 0.0378(9) Uani 1 1 d . . . . .
H39 H -0.8747 0.6614 -0.2107 0.045 Uiso 1 1 calc R U . . .
C49 C -0.6233(6) 0.72041(17) -0.1002(3) 0.0428(9) Uani 1 1 d . . . . .
C27 C -0.2750(7) 0.5007(2) 0.5599(3) 0.0599(12) Uani 1 1 d . . . . .
H27 H -0.3683 0.5286 0.5390 0.072 Uiso 1 1 calc R U . . .
C48 C -0.5464(6) 0.67940(16) -0.1670(3) 0.0425(9) Uani 1 1 d . . . . .
C22 C -0.0658(7) 0.49189(16) 0.5207(3) 0.0428(10) Uani 1 1 d . . . . .
C12 C -0.1342(6) 0.55571(16) 0.3811(3) 0.0376(9) Uani 1 1 d . . . . .
H12 H -0.2922 0.5506 0.3997 0.045 Uiso 1 1 calc R U . . .
C15 C -0.2159(7) 0.47217(17) 0.2774(3) 0.0430(9) Uani 1 1 d . . . . .
C33 C -0.9636(7) 0.55737(18) 0.0147(3) 0.0510(11) Uani 1 1 d . . . . .
H33 H -1.0813 0.5483 0.0531 0.061 Uiso 1 1 calc R U . . .
C11 C -0.0815(6) 0.61694(16) 0.3739(3) 0.0394(9) Uani 1 1 d . . . . .
H11 H 0.0739 0.6210 0.3517 0.047 Uiso 1 1 calc R U . . .
C37 C -0.7377(8) 0.57018(18) 0.0410(3) 0.0512(11) Uani 1 1 d . . . . .
H37 H -0.6806 0.5708 0.0998 0.061 Uiso 1 1 calc R U . . .
C47 C -0.6520(9) 0.7472(2) -0.4204(3) 0.0593(12) Uani 1 1 d . . . . .
H47 H -0.5173 0.7333 -0.4431 0.071 Uiso 1 1 calc R U . . .
C14 C -0.0939(7) 0.52503(17) 0.2931(3) 0.0438(10) Uani 1 1 d . . . . .
C9 C -0.2425(6) 0.64222(16) 0.3063(3) 0.0408(9) Uani 1 1 d . . . . .
C54 C -0.8322(7) 0.7175(2) -0.0583(3) 0.0571(12) Uani 1 1 d . . . . .
H54 H -0.9323 0.6895 -0.0730 0.069 Uiso 1 1 calc R U . . .
C38 C -0.7064(7) 0.58707(15) -0.2106(3) 0.0419(9) Uani 1 1 d . . . . .
H38 H -0.5501 0.5752 -0.2218 0.050 Uiso 1 1 calc R U . . .
C41 C -0.6689(7) 0.66651(18) -0.3222(3) 0.0467(10) Uani 1 1 d . . . . .
C34 C -0.9798(7) 0.56070(16) -0.0797(3) 0.0440(10) Uani 1 1 d . . . . .
H34 H -1.1104 0.5543 -0.1143 0.053 Uiso 1 1 calc R U . . .
C50 C -0.4793(8) 0.76261(19) -0.0776(3) 0.0584(12) Uani 1 1 d . . . . .
H50 H -0.3373 0.7647 -0.1043 0.070 Uiso 1 1 calc R U . . .
C35 C -0.7621(7) 0.57562(15) -0.1137(3) 0.0363(9) Uani 1 1 d . . . . .
C16 C -0.1171(9) 0.4352(2) 0.2198(3) 0.0575(12) Uani 1 1 d . . . . .
H16 H 0.0179 0.4439 0.1912 0.069 Uiso 1 1 calc R U . . .
C36 C -0.6140(7) 0.58183(16) -0.0371(3) 0.0425(9) Uani 1 1 d . . . . .
H36 H -0.4614 0.5919 -0.0386 0.051 Uiso 1 1 calc R U . . .
C26 C -0.3461(8) 0.4680(3) 0.6304(4) 0.0763(17) Uani 1 1 d . . . . .
H26 H -0.4848 0.4748 0.6576 0.092 Uiso 1 1 calc R U . . .
C21 C 0.0273(6) 0.52791(17) 0.4489(3) 0.0430(9) Uani 1 1 d . . . . .
C46 C -0.7335(10) 0.7958(2) -0.4522(4) 0.0763(16) Uani 1 1 d . . . . .
H46 H -0.6529 0.8149 -0.4953 0.092 Uiso 1 1 calc R U . . .
C8 C -0.2038(7) 0.65075(17) 0.2132(3) 0.0455(10) Uani 1 1 d . . . . .
H8 H -0.0690 0.6435 0.1834 0.055 Uiso 1 1 calc R U . . .
C45 C -0.9337(11) 0.8163(2) -0.4204(4) 0.0751(15) Uani 1 1 d . . . . .
H45 H -0.9880 0.8495 -0.4412 0.090 Uiso 1 1 calc R U . . .
C3 C -0.0485(8) 0.78019(18) 0.2446(3) 0.0540(12) Uani 1 1 d . . . . .
H3 H 0.0714 0.7762 0.2049 0.065 Uiso 1 1 calc R U . . .
C44 C -1.0519(10) 0.7881(2) -0.3587(4) 0.0779(17) Uani 1 1 d . . . . .
H44 H -1.1898 0.8017 -0.3385 0.093 Uiso 1 1 calc R U . . .
C43 C -0.9704(8) 0.7391(2) -0.3251(3) 0.0599(13) Uani 1 1 d . . . . .
H43 H -1.0533 0.7203 -0.2823 0.072 Uiso 1 1 calc R U . . .
C25 C -0.2126(11) 0.4258(2) 0.6598(4) 0.0777(16) Uani 1 1 d . . . . .
H25 H -0.2626 0.4035 0.7059 0.093 Uiso 1 1 calc R U . . .
C53 C -0.8931(9) 0.7554(2) 0.0044(4) 0.0727(15) Uani 1 1 d . . . . .
H53 H -1.0322 0.7527 0.0332 0.087 Uiso 1 1 calc R U . . .
C20 C -0.4186(8) 0.4589(2) 0.3177(4) 0.0629(13) Uani 1 1 d . . . . .
H20 H -0.4880 0.4835 0.3561 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0412(7) 0.76793(17) 0.3363(3) 0.0489(11) Uani 1 1 d . . . . .
H4 H 0.0845 0.7545 0.3679 0.059 Uiso 1 1 calc R U . . .
C28 C -0.8255(10) 0.42778(19) -0.0061(4) 0.0662(14) Uani 1 1 d . . . . .
H28 H -0.9534 0.4176 0.0260 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0913(9) 0.6428(2) 0.4673(3) 0.0631(13) Uani 1 1 d . . . . .
H13B H -0.2378 0.6360 0.4929 0.095 Uiso 1 1 calc R U . . .
H13C H -0.0677 0.6812 0.4623 0.095 Uiso 1 1 calc R U . . .
H13A H 0.0254 0.6274 0.5054 0.095 Uiso 1 1 calc R U . . .
C52 C -0.7467(11) 0.7975(2) 0.0246(4) 0.0754(16) Uani 1 1 d . . . . .
H52 H -0.7882 0.8235 0.0667 0.090 Uiso 1 1 calc R U . . .
C51 C -0.5403(11) 0.8014(2) -0.0170(4) 0.0726(15) Uani 1 1 d . . . . .
H51 H -0.4428 0.8301 -0.0040 0.087 Uiso 1 1 calc R U . . .
C40 C -0.8673(10) 0.5576(2) -0.2757(3) 0.0698(14) Uani 1 1 d . . . . .
H40C H -1.0193 0.5712 -0.2687 0.105 Uiso 1 1 calc R U . . .
H40A H -0.8646 0.5194 -0.2629 0.105 Uiso 1 1 calc R U . . .
H40B H -0.8194 0.5636 -0.3364 0.105 Uiso 1 1 calc R U . . .
C17 C -0.2178(11) 0.3855(2) 0.2046(4) 0.0746(16) Uani 1 1 d . . . . .
H17 H -0.1496 0.3606 0.1664 0.090 Uiso 1 1 calc R U . . .
C19 C -0.5185(9) 0.4091(2) 0.3009(4) 0.0781(16) Uani 1 1 d . . . . .
H19 H -0.6559 0.4004 0.3277 0.094 Uiso 1 1 calc R U . . .
C7 C -0.4047(9) 0.67209(19) 0.1733(4) 0.0674(15) Uani 1 1 d . . . . .
H7 H -0.4257 0.6810 0.1129 0.081 Uiso 1 1 calc R U . . .
C5 C -0.2524(9) 0.77912(19) 0.3722(4) 0.0625(14) Uani 1 1 d . . . . .
H5 H -0.2921 0.7743 0.4320 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0052(11) 0.4166(2) 0.6213(4) 0.0747(16) Uani 1 1 d . . . . .
H24 H 0.0849 0.3879 0.6414 0.090 Uiso 1 1 calc R U . . .
C23 C 0.0707(9) 0.44961(19) 0.5530(3) 0.0586(12) Uani 1 1 d . . . . .
H23 H 0.2132 0.4436 0.5283 0.070 Uiso 1 1 calc R U . . .
C10 C -0.4715(7) 0.65884(17) 0.3231(4) 0.0550(12) Uani 1 1 d . . . . .
H10 H -0.5441 0.6575 0.3783 0.066 Uiso 1 1 calc R U . . .
C6 C -0.5672(8) 0.6775(2) 0.2415(4) 0.0686(15) Uani 1 1 d . . . . .
H6 H -0.7138 0.6911 0.2338 0.082 Uiso 1 1 calc R U . . .
C29 C -0.8144(11) 0.4317(2) -0.0981(5) 0.0781(17) Uani 1 1 d . . . . .
H29 H -0.9329 0.4249 -0.1388 0.094 Uiso 1 1 calc R U . . .
C18 C -0.4168(11) 0.3727(2) 0.2454(4) 0.0780(16) Uani 1 1 d . . . . .
H18 H -0.4838 0.3390 0.2352 0.094 Uiso 1 1 calc R U . . .
C32 C -0.6172(10) 0.4414(2) 0.0312(4) 0.0721(16) Uani 1 1 d . . . . .
H32 H -0.5813 0.4423 0.0924 0.086 Uiso 1 1 calc R U . . .
C1 C -0.3968(9) 0.79890(19) 0.3036(5) 0.0739(17) Uani 1 1 d . . . . .
H1 H -0.5477 0.8096 0.3096 0.089 Uiso 1 1 calc R U . . .
C2 C -0.2670(10) 0.7995(2) 0.2224(4) 0.0676(15) Uani 1 1 d . . . . .
H2 H -0.3182 0.8106 0.1657 0.081 Uiso 1 1 calc R U . . .
C30 C -0.5940(15) 0.4476(2) -0.1197(5) 0.098(2) Uani 1 1 d . U . . .
H30 H -0.5391 0.4534 -0.1774 0.118 Uiso 1 1 calc R U . . .
C31 C -0.4696(9) 0.4535(2) -0.0383(6) 0.091(2) Uani 1 1 d . U . . .
H31 H -0.3175 0.4636 -0.0323 0.109 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 C30 2.013(5) . ?
Fe2 C31 2.025(5) . ?
Fe2 C29 2.029(5) . ?
Fe2 C32 2.033(5) . ?
Fe2 C37 2.034(4) . ?
Fe2 C36 2.036(4) . ?
Fe2 C28 2.042(5) . ?
Fe2 C35 2.043(4) . ?
Fe2 C33 2.043(4) . ?
Fe2 C34 2.044(4) . ?
Fe1 C5 2.030(5) . ?
Fe1 C6 2.034(4) . ?
Fe1 C1 2.035(5) . ?
Fe1 C2 2.040(5) . ?
Fe1 C4 2.042(4) . ?
Fe1 C3 2.043(4) . ?
Fe1 C7 2.050(5) . ?
Fe1 C8 2.051(4) . ?
Fe1 C10 2.055(4) . ?
Fe1 C9 2.063(4) . ?
O2 C21 1.210(4) . ?
O1 C14 1.210(5) . ?
O3 C41 1.208(5) . ?
O4 C48 1.218(4) . ?
C42 C43 1.376(6) . ?
C42 C47 1.388(6) . ?
C42 C41 1.483(6) . ?
C39 C41 1.530(5) . ?
C39 C48 1.534(6) . ?
C39 C38 1.546(5) . ?
C39 H39 0.9800 . ?
C49 C50 1.379(6) . ?
C49 C54 1.385(5) . ?
C49 C48 1.491(6) . ?
C27 C22 1.384(5) . ?
C27 C26 1.390(6) . ?
C27 H27 0.9300 . ?
C22 C23 1.395(6) . ?
C22 C21 1.497(5) . ?
C12 C14 1.531(5) . ?
C12 C21 1.534(5) . ?
C12 C11 1.545(5) . ?
C12 H12 0.9800 . ?
C15 C20 1.379(6) . ?
C15 C16 1.384(6) . ?
C15 C14 1.504(6) . ?
C33 C34 1.406(6) . ?
C33 C37 1.413(6) . ?
C33 H33 0.9300 . ?
C11 C9 1.503(6) . ?
C11 C13 1.528(6) . ?
C11 H11 0.9800 . ?
C37 C36 1.407(6) . ?
C37 H37 0.9300 . ?
C47 C46 1.373(7) . ?
C47 H47 0.9300 . ?
C9 C8 1.421(6) . ?
C9 C10 1.431(5) . ?
C54 C53 1.372(6) . ?
C54 H54 0.9300 . ?
C38 C35 1.508(5) . ?
C38 C40 1.525(6) . ?
C38 H38 0.9800 . ?
C34 C35 1.429(5) . ?
C34 H34 0.9300 . ?
C50 C51 1.364(7) . ?
C50 H50 0.9300 . ?
C35 C36 1.430(5) . ?
C16 C17 1.377(7) . ?
C16 H16 0.9300 . ?
C36 H36 0.9300 . ?
C26 C25 1.370(8) . ?
C26 H26 0.9300 . ?
C46 C45 1.369(7) . ?
C46 H46 0.9300 . ?
C8 C7 1.413(6) . ?
C8 H8 0.9300 . ?
C45 C44 1.350(7) . ?
C45 H45 0.9300 . ?
C3 C4 1.394(6) . ?
C3 C2 1.403(7) . ?
C3 H3 0.9300 . ?
C44 C43 1.389(7) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
C25 C24 1.372(7) . ?
C25 H25 0.9300 . ?
C53 C52 1.378(8) . ?
C53 H53 0.9300 . ?
C20 C19 1.382(7) . ?
C20 H20 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C28 C29 1.372(8) . ?
C28 C32 1.376(7) . ?
C28 H28 0.9300 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 0.9600 . ?
C52 C51 1.372(8) . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
C40 H40C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C17 C18 1.361(7) . ?
C17 H17 0.9300 . ?
C19 C18 1.363(8) . ?
C19 H19 0.9300 . ?
C7 C6 1.408(7) . ?
C7 H7 0.9300 . ?
C5 C1 1.402(8) . ?
C5 H5 0.9300 . ?
C24 C23 1.380(7) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C10 C6 1.406(7) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C32 C31 1.390(8) . ?
C32 H32 0.9300 . ?
C1 C2 1.437(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C30 C31 1.411(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Fe2 C31 40.9(3) . . ?
C30 Fe2 C29 40.3(3) . . ?
C31 Fe2 C29 67.9(3) . . ?
C30 Fe2 C32 67.6(3) . . ?
C31 Fe2 C32 40.1(2) . . ?
C29 Fe2 C32 66.9(2) . . ?
C30 Fe2 C37 154.8(3) . . ?
C31 Fe2 C37 118.7(3) . . ?
C29 Fe2 C37 161.9(2) . . ?
C32 Fe2 C37 106.4(2) . . ?
C30 Fe2 C36 121.4(2) . . ?
C31 Fe2 C36 107.5(2) . . ?
C29 Fe2 C36 157.1(2) . . ?
C32 Fe2 C36 124.9(2) . . ?
C37 Fe2 C36 40.44(16) . . ?
C30 Fe2 C28 67.0(2) . . ?
C31 Fe2 C28 66.9(2) . . ?
C29 Fe2 C28 39.4(2) . . ?
C32 Fe2 C28 39.5(2) . . ?
C37 Fe2 C28 125.0(2) . . ?
C36 Fe2 C28 161.4(2) . . ?
C30 Fe2 C35 109.2(2) . . ?
C31 Fe2 C35 126.6(2) . . ?
C29 Fe2 C35 122.5(2) . . ?
C32 Fe2 C35 162.9(2) . . ?
C37 Fe2 C35 68.81(17) . . ?
C36 Fe2 C35 41.05(15) . . ?
C28 Fe2 C35 156.5(2) . . ?
C30 Fe2 C33 164.1(3) . . ?
C31 Fe2 C33 153.1(3) . . ?
C29 Fe2 C33 126.4(2) . . ?
C32 Fe2 C33 119.2(2) . . ?
C37 Fe2 C33 40.56(17) . . ?
C36 Fe2 C33 68.08(17) . . ?
C28 Fe2 C33 108.3(2) . . ?
C35 Fe2 C33 68.61(16) . . ?
C30 Fe2 C34 127.9(3) . . ?
C31 Fe2 C34 165.0(2) . . ?
C29 Fe2 C34 110.1(2) . . ?
C32 Fe2 C34 154.1(2) . . ?
C37 Fe2 C34 68.11(17) . . ?
C36 Fe2 C34 68.29(16) . . ?
C28 Fe2 C34 121.6(2) . . ?
C35 Fe2 C34 40.93(15) . . ?
C33 Fe2 C34 40.25(17) . . ?
C5 Fe1 C6 128.1(2) . . ?
C5 Fe1 C1 40.4(2) . . ?
C6 Fe1 C1 107.6(2) . . ?
C5 Fe1 C2 68.2(2) . . ?
C6 Fe1 C2 118.4(2) . . ?
C1 Fe1 C2 41.3(2) . . ?
C5 Fe1 C4 39.77(18) . . ?
C6 Fe1 C4 165.7(2) . . ?
C1 Fe1 C4 67.6(2) . . ?
C2 Fe1 C4 67.6(2) . . ?
C5 Fe1 C3 67.27(19) . . ?
C6 Fe1 C3 152.5(2) . . ?
C1 Fe1 C3 68.11(19) . . ?
C2 Fe1 C3 40.20(19) . . ?
C4 Fe1 C3 39.90(17) . . ?
C5 Fe1 C7 166.0(2) . . ?
C6 Fe1 C7 40.3(2) . . ?
C1 Fe1 C7 128.3(2) . . ?
C2 Fe1 C7 108.6(2) . . ?
C4 Fe1 C7 153.0(2) . . ?
C3 Fe1 C7 119.7(2) . . ?
C5 Fe1 C8 152.2(2) . . ?
C6 Fe1 C8 67.78(19) . . ?
C1 Fe1 C8 166.7(2) . . ?
C2 Fe1 C8 128.7(2) . . ?
C4 Fe1 C8 119.85(18) . . ?
C3 Fe1 C8 109.81(19) . . ?
C7 Fe1 C8 40.30(18) . . ?
C5 Fe1 C10 108.2(2) . . ?
C6 Fe1 C10 40.2(2) . . ?
C1 Fe1 C10 117.3(2) . . ?
C2 Fe1 C10 151.6(2) . . ?
C4 Fe1 C10 128.7(2) . . ?
C3 Fe1 C10 166.54(19) . . ?
C7 Fe1 C10 67.7(2) . . ?
C8 Fe1 C10 67.85(18) . . ?
C5 Fe1 C9 118.3(2) . . ?
C6 Fe1 C9 68.09(18) . . ?
C1 Fe1 C9 151.0(2) . . ?
C2 Fe1 C9 166.5(2) . . ?
C4 Fe1 C9 109.10(17) . . ?
C3 Fe1 C9 129.02(17) . . ?
C7 Fe1 C9 68.02(18) . . ?
C8 Fe1 C9 40.41(16) . . ?
C10 Fe1 C9 40.66(15) . . ?
C43 C42 C47 118.0(4) . . ?
C43 C42 C41 123.4(4) . . ?
C47 C42 C41 118.6(4) . . ?
C41 C39 C48 104.6(3) . . ?
C41 C39 C38 113.8(3) . . ?
C48 C39 C38 111.3(3) . . ?
C41 C39 H39 109.0 . . ?
C48 C39 H39 109.0 . . ?
C38 C39 H39 109.0 . . ?
C50 C49 C54 118.3(4) . . ?
C50 C49 C48 118.9(4) . . ?
C54 C49 C48 122.8(4) . . ?
C22 C27 C26 120.2(5) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O4 C48 C49 120.4(4) . . ?
O4 C48 C39 119.3(4) . . ?
C49 C48 C39 120.2(3) . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 C21 122.8(4) . . ?
C23 C22 C21 118.3(4) . . ?
C14 C12 C21 103.8(3) . . ?
C14 C12 C11 112.9(3) . . ?
C21 C12 C11 111.1(3) . . ?
C14 C12 H12 109.6 . . ?
C21 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 C14 123.4(4) . . ?
C16 C15 C14 117.7(4) . . ?
C34 C33 C37 108.2(4) . . ?
C34 C33 Fe2 69.9(2) . . ?
C37 C33 Fe2 69.4(2) . . ?
C34 C33 H33 125.9 . . ?
C37 C33 H33 125.9 . . ?
Fe2 C33 H33 126.4 . . ?
C9 C11 C13 113.6(4) . . ?
C9 C11 C12 109.1(3) . . ?
C13 C11 C12 109.5(3) . . ?
C9 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C36 C37 C33 108.2(4) . . ?
C36 C37 Fe2 69.9(2) . . ?
C33 C37 Fe2 70.1(3) . . ?
C36 C37 H37 125.9 . . ?
C33 C37 H37 125.9 . . ?
Fe2 C37 H37 125.7 . . ?
C46 C47 C42 121.1(5) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
O1 C14 C15 120.8(4) . . ?
O1 C14 C12 120.2(4) . . ?
C15 C14 C12 118.8(3) . . ?
C8 C9 C10 106.9(4) . . ?
C8 C9 C11 127.1(3) . . ?
C10 C9 C11 125.8(4) . . ?
C8 C9 Fe1 69.3(2) . . ?
C10 C9 Fe1 69.4(2) . . ?
C11 C9 Fe1 129.5(3) . . ?
C53 C54 C49 120.7(5) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C35 C38 C40 112.0(4) . . ?
C35 C38 C39 108.2(3) . . ?
C40 C38 C39 110.2(3) . . ?
C35 C38 H38 108.8 . . ?
C40 C38 H38 108.8 . . ?
C39 C38 H38 108.8 . . ?
O3 C41 C42 121.1(4) . . ?
O3 C41 C39 121.0(4) . . ?
C42 C41 C39 117.8(3) . . ?
C33 C34 C35 108.6(4) . . ?
C33 C34 Fe2 69.8(2) . . ?
C35 C34 Fe2 69.5(2) . . ?
C33 C34 H34 125.7 . . ?
C35 C34 H34 125.7 . . ?
Fe2 C34 H34 126.5 . . ?
C51 C50 C49 121.6(5) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C34 C35 C36 106.4(3) . . ?
C34 C35 C38 126.4(4) . . ?
C36 C35 C38 127.0(4) . . ?
C34 C35 Fe2 69.6(2) . . ?
C36 C35 Fe2 69.2(2) . . ?
C38 C35 Fe2 129.8(3) . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C37 C36 C35 108.6(4) . . ?
C37 C36 Fe2 69.7(2) . . ?
C35 C36 Fe2 69.7(2) . . ?
C37 C36 H36 125.7 . . ?
C35 C36 H36 125.7 . . ?
Fe2 C36 H36 126.4 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
O2 C21 C22 120.1(4) . . ?
O2 C21 C12 119.6(4) . . ?
C22 C21 C12 120.3(3) . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 125.8 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 Fe1 70.0(2) . . ?
C2 C3 Fe1 69.8(3) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.0 . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.1 . . ?
C29 C28 C32 109.1(5) . . ?
C29 C28 Fe2 69.8(3) . . ?
C32 C28 Fe2 69.9(3) . . ?
C29 C28 H28 125.4 . . ?
C32 C28 H28 125.4 . . ?
Fe2 C28 H28 126.4 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
C51 C52 C53 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C6 C7 C8 107.7(5) . . ?
C6 C7 Fe1 69.2(3) . . ?
C8 C7 Fe1 69.9(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.3 . . ?
C4 C5 C1 108.9(5) . . ?
C4 C5 Fe1 70.6(3) . . ?
C1 C5 Fe1 70.0(3) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 125.5 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C6 C10 C9 107.9(4) . . ?
C6 C10 Fe1 69.1(3) . . ?
C9 C10 Fe1 70.0(2) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.5 . . ?
C10 C6 C7 108.8(4) . . ?
C10 C6 Fe1 70.7(2) . . ?
C7 C6 Fe1 70.5(3) . . ?
C10 C6 H6 125.6 . . ?
C7 C6 H6 125.6 . . ?
Fe1 C6 H6 124.8 . . ?
C28 C29 C30 107.9(6) . . ?
C28 C29 Fe2 70.8(3) . . ?
C30 C29 Fe2 69.2(3) . . ?
C28 C29 H29 126.0 . . ?
C30 C29 H29 126.0 . . ?
Fe2 C29 H29 125.5 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C28 C32 C31 108.3(6) . . ?
C28 C32 Fe2 70.6(3) . . ?
C31 C32 Fe2 69.7(3) . . ?
C28 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Fe2 C32 H32 125.5 . . ?
C5 C1 C2 106.9(4) . . ?
C5 C1 Fe1 69.6(3) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 Fe1 69.2(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 125.9 . . ?
C29 C30 C31 107.5(5) . . ?
C29 C30 Fe2 70.4(3) . . ?
C31 C30 Fe2 70.0(3) . . ?
C29 C30 H30 126.2 . . ?
C31 C30 H30 126.2 . . ?
Fe2 C30 H30 124.9 . . ?
C32 C31 C30 107.1(5) . . ?
C32 C31 Fe2 70.3(3) . . ?
C30 C31 Fe2 69.1(3) . . ?
C32 C31 H31 126.5 . . ?
C30 C31 H31 126.5 . . ?
Fe2 C31 H31 125.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C49 C48 O4 25.9(6) . . . . ?
C54 C49 C48 O4 -152.9(4) . . . . ?
C50 C49 C48 C39 -151.8(4) . . . . ?
C54 C49 C48 C39 29.4(6) . . . . ?
C41 C39 C48 O4 -61.4(5) . . . . ?
C38 C39 C48 O4 61.9(5) . . . . ?
C41 C39 C48 C49 116.4(4) . . . . ?
C38 C39 C48 C49 -120.3(4) . . . . ?
C26 C27 C22 C23 0.3(7) . . . . ?
C26 C27 C22 C21 -175.8(5) . . . . ?
C14 C12 C11 C9 63.5(4) . . . . ?
C21 C12 C11 C9 179.6(3) . . . . ?
C14 C12 C11 C13 -171.6(3) . . . . ?
C21 C12 C11 C13 -55.5(4) . . . . ?
C34 C33 C37 C36 0.4(5) . . . . ?
Fe2 C33 C37 C36 59.7(3) . . . . ?
C34 C33 C37 Fe2 -59.3(3) . . . . ?
C43 C42 C47 C46 2.4(7) . . . . ?
C41 C42 C47 C46 -179.1(4) . . . . ?
C20 C15 C14 O1 -160.8(5) . . . . ?
C16 C15 C14 O1 19.6(6) . . . . ?
C20 C15 C14 C12 25.1(6) . . . . ?
C16 C15 C14 C12 -154.6(4) . . . . ?
C21 C12 C14 O1 -91.7(5) . . . . ?
C11 C12 C14 O1 28.7(6) . . . . ?
C21 C12 C14 C15 82.5(4) . . . . ?
C11 C12 C14 C15 -157.2(3) . . . . ?
C13 C11 C9 C8 143.7(4) . . . . ?
C12 C11 C9 C8 -93.8(4) . . . . ?
C13 C11 C9 C10 -41.0(6) . . . . ?
C12 C11 C9 C10 81.5(5) . . . . ?
C13 C11 C9 Fe1 50.8(5) . . . . ?
C12 C11 C9 Fe1 173.3(3) . . . . ?
C50 C49 C54 C53 -0.5(7) . . . . ?
C48 C49 C54 C53 178.3(4) . . . . ?
C41 C39 C38 C35 -179.9(3) . . . . ?
C48 C39 C38 C35 62.2(4) . . . . ?
C41 C39 C38 C40 -57.2(5) . . . . ?
C48 C39 C38 C40 -175.1(3) . . . . ?
C43 C42 C41 O3 153.8(5) . . . . ?
C47 C42 C41 O3 -24.7(6) . . . . ?
C43 C42 C41 C39 -29.9(6) . . . . ?
C47 C42 C41 C39 151.6(4) . . . . ?
C48 C39 C41 O3 92.9(5) . . . . ?
C38 C39 C41 O3 -28.7(6) . . . . ?
C48 C39 C41 C42 -83.4(4) . . . . ?
C38 C39 C41 C42 155.0(4) . . . . ?
C37 C33 C34 C35 0.1(5) . . . . ?
Fe2 C33 C34 C35 -58.8(3) . . . . ?
C37 C33 C34 Fe2 59.0(3) . . . . ?
C54 C49 C50 C51 -1.3(7) . . . . ?
C48 C49 C50 C51 179.9(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
Fe2 C34 C35 C36 -59.7(3) . . . . ?
C33 C34 C35 C38 -176.0(4) . . . . ?
Fe2 C34 C35 C38 125.0(4) . . . . ?
C33 C34 C35 Fe2 59.1(3) . . . . ?
C40 C38 C35 C34 -26.2(6) . . . . ?
C39 C38 C35 C34 95.4(5) . . . . ?
C40 C38 C35 C36 159.4(4) . . . . ?
C39 C38 C35 C36 -79.0(5) . . . . ?
C40 C38 C35 Fe2 66.6(5) . . . . ?
C39 C38 C35 Fe2 -171.8(3) . . . . ?
C20 C15 C16 C17 -1.4(7) . . . . ?
C14 C15 C16 C17 178.3(4) . . . . ?
C33 C37 C36 C35 -0.8(5) . . . . ?
Fe2 C37 C36 C35 59.1(3) . . . . ?
C33 C37 C36 Fe2 -59.9(3) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C38 C35 C36 C37 176.2(4) . . . . ?
Fe2 C35 C36 C37 -59.0(3) . . . . ?
C34 C35 C36 Fe2 59.9(3) . . . . ?
C38 C35 C36 Fe2 -124.8(4) . . . . ?
C22 C27 C26 C25 -1.9(8) . . . . ?
C27 C22 C21 O2 149.5(5) . . . . ?
C23 C22 C21 O2 -26.7(6) . . . . ?
C27 C22 C21 C12 -32.7(6) . . . . ?
C23 C22 C21 C12 151.2(4) . . . . ?
C14 C12 C21 O2 69.9(5) . . . . ?
C11 C12 C21 O2 -51.7(5) . . . . ?
C14 C12 C21 C22 -107.9(4) . . . . ?
C11 C12 C21 C22 130.5(4) . . . . ?
C42 C47 C46 C45 -1.1(8) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C11 C9 C8 C7 176.0(4) . . . . ?
Fe1 C9 C8 C7 -59.5(3) . . . . ?
C10 C9 C8 Fe1 59.4(3) . . . . ?
C11 C9 C8 Fe1 -124.5(4) . . . . ?
C47 C46 C45 C44 -1.0(9) . . . . ?
C46 C45 C44 C43 1.7(9) . . . . ?
C47 C42 C43 C44 -1.6(7) . . . . ?
C41 C42 C43 C44 179.9(5) . . . . ?
C45 C44 C43 C42 -0.4(9) . . . . ?
C27 C26 C25 C24 1.7(9) . . . . ?
C49 C54 C53 C52 1.4(8) . . . . ?
C16 C15 C20 C19 0.7(7) . . . . ?
C14 C15 C20 C19 -179.0(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.2(3) . . . . ?
C2 C3 C4 Fe1 59.3(3) . . . . ?
C54 C53 C52 C51 -0.7(8) . . . . ?
C49 C50 C51 C52 2.0(7) . . . . ?
C53 C52 C51 C50 -1.0(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C15 C20 C19 C18 0.6(9) . . . . ?
C9 C8 C7 C6 0.7(5) . . . . ?
Fe1 C8 C7 C6 -59.1(3) . . . . ?
C9 C8 C7 Fe1 59.8(3) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
Fe1 C4 C5 C1 -59.7(3) . . . . ?
C3 C4 C5 Fe1 59.5(3) . . . . ?
C26 C25 C24 C23 0.1(9) . . . . ?
C25 C24 C23 C22 -1.7(8) . . . . ?
C27 C22 C23 C24 1.5(7) . . . . ?
C21 C22 C23 C24 177.8(4) . . . . ?
C8 C9 C10 C6 -0.6(5) . . . . ?
C11 C9 C10 C6 -176.7(4) . . . . ?
Fe1 C9 C10 C6 58.9(3) . . . . ?
C8 C9 C10 Fe1 -59.4(3) . . . . ?
C11 C9 C10 Fe1 124.5(4) . . . . ?
C9 C10 C6 C7 1.0(5) . . . . ?
Fe1 C10 C6 C7 60.4(3) . . . . ?
C9 C10 C6 Fe1 -59.4(3) . . . . ?
C8 C7 C6 C10 -1.0(6) . . . . ?
Fe1 C7 C6 C10 -60.6(3) . . . . ?
C8 C7 C6 Fe1 59.5(3) . . . . ?
C32 C28 C29 C30 0.5(6) . . . . ?
Fe2 C28 C29 C30 59.5(4) . . . . ?
C32 C28 C29 Fe2 -59.0(4) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C20 C19 C18 C17 -1.1(9) . . . . ?
C29 C28 C32 C31 -0.8(6) . . . . ?
Fe2 C28 C32 C31 -59.7(4) . . . . ?
C29 C28 C32 Fe2 58.9(4) . . . . ?
C4 C5 C1 C2 0.2(6) . . . . ?
Fe1 C5 C1 C2 -59.8(3) . . . . ?
C4 C5 C1 Fe1 60.1(3) . . . . ?
C4 C3 C2 C1 0.0(5) . . . . ?
Fe1 C3 C2 C1 59.5(3) . . . . ?
C4 C3 C2 Fe1 -59.5(3) . . . . ?
C5 C1 C2 C3 -0.2(5) . . . . ?
Fe1 C1 C2 C3 -60.0(3) . . . . ?
C5 C1 C2 Fe1 59.9(3) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
Fe2 C29 C30 C31 60.5(4) . . . . ?
C28 C29 C30 Fe2 -60.5(4) . . . . ?
C28 C32 C31 C30 0.7(6) . . . . ?
Fe2 C32 C31 C30 -59.6(4) . . . . ?
C28 C32 C31 Fe2 60.3(4) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
Fe2 C30 C31 C32 60.3(4) . . . . ?
C29 C30 C31 Fe2 -60.7(4) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000192'
#######################################################################
#
#                 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_shelxl
_audit_creation_date             2014-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H25 Fe N'
_chemical_formula_sum            'C25 H25 Fe N'
_chemical_formula_weight         395.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   6.0693(3)
_cell_length_b                   17.2089(11)
_cell_length_c                   19.2688(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2012.55(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.0027
_cell_measurement_theta_min      3.3788
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7935
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9551
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.39
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3242
_reflns_number_total             4126
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(16)
_refine_ls_extinction_coef       0.0148(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H17(0.072) H14(0.077) H13(0.073) H11(0.064) H16(0.071) H20(0.101)
 H19(0.086) H24A(0.116) H24B(0.116) H24C(0.116) H5(0.072) H23(0.086) H25A(0.13)
 H25B(0.13) H25C(0.13) H4(0.088) H21(0.108) H22(0.103) H2(0.086) H3(0.096)
 H7(0.126) H6(0.133) H8(0.119) H9(0.131) H10(0.13)
 Fixed X: H17(0.3286) H14(0.9002) H13(0.8675) H11(0.7367) H16(0.3465) H20(-
 0.0139) H19(0.2029) H24A(0.4577) H24B(0.5159) H24C(0.3378) H5(0.1768)
 H23(0.6564) H25A(0.8107) H25B(0.8207) H25C(0.9592) H4(0.1616) H21(0.1016)
 H22(0.4326) H2(0.7694) H3(0.5285) H7(0.927) H6(0.8146) H8(0.6139) H9(0.3022)
 H10(0.4267)
 Fixed Y: H17(0.248) H14(0.0943) H13(0.1269) H11(0.2152) H16(0.2105)
 H20(0.0672) H19(0.1418) H24A(0.204) H24B(0.1316) H24C(0.1246) H5(0.2945)
 H23(0.1609) H25A(0.0292) H25B(0.08) H25C(0.1037) H4(0.4389) H21(0.0423)
 H22(0.0871) H2(0.3664) H3(0.4835) H7(0.4229) H6(0.2907) H8(0.512) H9(0.4333)
 H10(0.2947)
 Fixed Z: H17(0.857) H14(0.9297) H13(0.815) H11(0.7286) H16(0.9709)
 H20(0.6952) H19(0.7681) H24A(1.0818) H24B(1.1277) H24C(1.0691) H5(0.7041)
 H23(0.6189) H25A(1.0405) H25B(1.108) H25C(1.0427) H4(0.7184) H21(0.5838)
 H22(0.5462) H2(0.775) H3(0.7608) H7(0.6168) H6(0.5866) H8(0.5947) H9(0.5511)
 H10(0.5463)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52637(6) 0.37719(2) 0.659229(18) 0.06204(15) Uani 1 1 d . . .
N1 N 0.6426(4) 0.12681(17) 1.03342(11) 0.0714(6) Uani 1 1 d . . .
C18 C 0.4504(4) 0.16154(15) 0.70136(13) 0.0548(7) Uani 1 1 d . . .
C15 C 0.6271(4) 0.14784(14) 0.96437(13) 0.0521(6) Uani 1 1 d . . .
C17 C 0.4437(4) 0.21606(16) 0.87118(13) 0.0596(7) Uani 1 1 d . . .
H17 H 0.3286 0.2480 0.8570 0.072 Uiso 1 1 calc R . .
C14 C 0.7816(4) 0.12456(19) 0.91556(13) 0.0639(7) Uani 1 1 d . . .
H14 H 0.9002 0.0943 0.9297 0.077 Uiso 1 1 calc R . .
C12 C 0.5960(4) 0.19235(15) 0.82276(13) 0.0504(6) Uani 1 1 d . . .
C13 C 0.7635(4) 0.14526(16) 0.84640(14) 0.0612(7) Uani 1 1 d . . .
H13 H 0.8675 0.1269 0.8150 0.073 Uiso 1 1 calc R . .
C11 C 0.5855(4) 0.21629(15) 0.74638(12) 0.0532(7) Uani 1 1 d . . .
H11 H 0.7367 0.2152 0.7286 0.064 Uiso 1 1 calc R . .
C16 C 0.4552(4) 0.19412(15) 0.94021(13) 0.0593(7) Uani 1 1 d . . .
H16 H 0.3465 0.2105 0.9709 0.071 Uiso 1 1 calc R . .
C20 C 0.1201(6) 0.0867(2) 0.67952(18) 0.0841(10) Uani 1 1 d . . .
H20 H -0.0139 0.0672 0.6952 0.101 Uiso 1 1 calc R . .
C1 C 0.5042(5) 0.29923(15) 0.73973(12) 0.0536(6) Uani 1 1 d . . .
C19 C 0.2509(4) 0.13166(19) 0.72317(16) 0.0714(8) Uani 1 1 d . . .
H19 H 0.2029 0.1418 0.7681 0.086 Uiso 1 1 calc R . .
C24 C 0.4746(5) 0.14856(19) 1.08202(13) 0.0771(9) Uani 1 1 d . . .
H24A H 0.4577 0.2040 1.0818 0.116 Uiso 1 1 calc R . .
H24B H 0.5159 0.1316 1.1277 0.116 Uiso 1 1 calc R . .
H24C H 0.3378 0.1246 1.0691 0.116 Uiso 1 1 calc R . .
C5 C 0.2915(5) 0.32579(17) 0.71974(14) 0.0597(7) Uani 1 1 d . . .
H5 H 0.1768 0.2945 0.7041 0.072 Uiso 1 1 calc R . .
C23 C 0.5204(5) 0.14329(17) 0.63463(14) 0.0715(8) Uani 1 1 d . . .
H23 H 0.6564 0.1609 0.6189 0.086 Uiso 1 1 calc R . .
C25 C 0.8231(6) 0.0812(2) 1.05818(17) 0.0864(10) Uani 1 1 d . . .
H25A H 0.8107 0.0292 1.0405 0.130 Uiso 1 1 calc R . .
H25B H 0.8207 0.0800 1.1080 0.130 Uiso 1 1 calc R . .
H25C H 0.9592 0.1037 1.0427 0.130 Uiso 1 1 calc R . .
C4 C 0.2826(6) 0.40743(19) 0.72756(17) 0.0729(9) Uani 1 1 d . . .
H4 H 0.1616 0.4389 0.7184 0.088 Uiso 1 1 calc R . .
C21 C 0.1899(7) 0.0714(2) 0.6135(2) 0.0897(11) Uani 1 1 d . . .
H21 H 0.1016 0.0423 0.5838 0.108 Uiso 1 1 calc R . .
C22 C 0.3860(7) 0.0984(2) 0.59106(17) 0.0859(10) Uani 1 1 d . . .
H22 H 0.4326 0.0871 0.5462 0.103 Uiso 1 1 calc R . .
C2 C 0.6243(5) 0.3660(2) 0.75943(13) 0.0721(9) Uani 1 1 d . . .
H2 H 0.7694 0.3664 0.7750 0.086 Uiso 1 1 calc R . .
C3 C 0.4882(7) 0.43238(18) 0.75159(15) 0.0798(10) Uani 1 1 d . . .
H3 H 0.5285 0.4835 0.7608 0.096 Uiso 1 1 calc R . .
C7 C 0.7894(7) 0.4085(3) 0.6000(2) 0.1052(15) Uani 1 1 d . . .
H7 H 0.9270 0.4229 0.6168 0.126 Uiso 1 1 calc R . .
C6 C 0.7269(9) 0.3349(3) 0.5833(2) 0.1112(15) Uani 1 1 d . . .
H6 H 0.8146 0.2907 0.5866 0.133 Uiso 1 1 calc R . .
C8 C 0.6141(8) 0.4585(3) 0.5877(2) 0.0991(12) Uani 1 1 d . . .
H8 H 0.6139 0.5120 0.5947 0.119 Uiso 1 1 calc R . .
C9 C 0.4407(8) 0.4147(4) 0.56346(19) 0.1088(15) Uani 1 1 d . . .
H9 H 0.3022 0.4333 0.5511 0.131 Uiso 1 1 calc R . .
C10 C 0.5104(10) 0.3370(3) 0.56068(17) 0.1087(13) Uani 1 1 d . . .
H10 H 0.4267 0.2947 0.5463 0.130 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.055(2) . ?
Fe1 C5 2.043(3) . ?
Fe1 C4 2.048(3) . ?
Fe1 C2 2.029(3) . ?
Fe1 C3 2.031(3) . ?
Fe1 C7 2.035(3) . ?
Fe1 C6 2.037(4) . ?
Fe1 C8 2.035(3) . ?
Fe1 C9 2.023(3) . ?
Fe1 C10 2.024(4) . ?
N1 C15 1.382(3) . ?
N1 C24 1.434(3) . ?
N1 C25 1.430(4) . ?
C18 C11 1.521(4) . ?
C18 C19 1.381(4) . ?
C18 C23 1.390(3) . ?
C15 C14 1.387(3) . ?
C15 C16 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.375(3) . ?
C17 C16 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(3) . ?
C12 C13 1.378(3) . ?
C12 C11 1.530(3) . ?
C13 H13 0.9300 . ?
C11 H11 0.9800 . ?
C11 C1 1.516(4) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.392(4) . ?
C20 C21 1.367(5) . ?
C1 C5 1.423(4) . ?
C1 C2 1.413(4) . ?
C19 H19 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.414(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.403(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.398(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(5) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.418(5) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.361(6) . ?
C7 C8 1.389(5) . ?
C6 H6 0.9300 . ?
C6 C10 1.385(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(6) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C1 40.63(11) . . ?
C5 Fe1 C4 40.45(11) . . ?
C4 Fe1 C1 68.49(12) . . ?
C2 Fe1 C1 40.46(11) . . ?
C2 Fe1 C5 67.69(12) . . ?
C2 Fe1 C4 67.92(14) . . ?
C2 Fe1 C3 40.88(13) . . ?
C2 Fe1 C7 109.22(15) . . ?
C2 Fe1 C6 118.30(19) . . ?
C2 Fe1 C8 129.26(17) . . ?
C3 Fe1 C1 68.67(11) . . ?
C3 Fe1 C5 67.83(13) . . ?
C3 Fe1 C4 40.10(14) . . ?
C3 Fe1 C7 117.23(18) . . ?
C3 Fe1 C6 149.8(2) . . ?
C3 Fe1 C8 107.55(16) . . ?
C7 Fe1 C1 130.36(17) . . ?
C7 Fe1 C5 169.13(18) . . ?
C7 Fe1 C4 149.3(2) . . ?
C7 Fe1 C6 39.04(16) . . ?
C6 Fe1 C1 110.34(14) . . ?
C6 Fe1 C5 132.20(18) . . ?
C6 Fe1 C4 169.8(2) . . ?
C8 Fe1 C1 167.72(17) . . ?
C8 Fe1 C5 150.08(16) . . ?
C8 Fe1 C4 116.71(15) . . ?
C8 Fe1 C7 39.91(15) . . ?
C8 Fe1 C6 66.64(17) . . ?
C9 Fe1 C1 151.65(19) . . ?
C9 Fe1 C5 118.65(16) . . ?
C9 Fe1 C4 108.65(16) . . ?
C9 Fe1 C2 166.8(2) . . ?
C9 Fe1 C3 128.37(18) . . ?
C9 Fe1 C7 66.75(17) . . ?
C9 Fe1 C6 67.22(17) . . ?
C9 Fe1 C8 39.65(15) . . ?
C9 Fe1 C10 40.63(17) . . ?
C10 Fe1 C1 118.80(16) . . ?
C10 Fe1 C5 110.74(16) . . ?
C10 Fe1 C4 131.0(2) . . ?
C10 Fe1 C2 150.96(19) . . ?
C10 Fe1 C3 167.7(2) . . ?
C10 Fe1 C7 66.51(18) . . ?
C10 Fe1 C6 39.87(18) . . ?
C10 Fe1 C8 67.20(17) . . ?
C15 N1 C24 120.8(2) . . ?
C15 N1 C25 121.2(2) . . ?
C25 N1 C24 118.0(2) . . ?
C19 C18 C11 122.0(2) . . ?
C19 C18 C23 117.7(3) . . ?
C23 C18 C11 120.2(3) . . ?
N1 C15 C14 122.1(2) . . ?
N1 C15 C16 121.5(2) . . ?
C14 C15 C16 116.4(2) . . ?
C12 C17 H17 118.8 . . ?
C12 C17 C16 122.5(2) . . ?
C16 C17 H17 118.8 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 H14 119.2 . . ?
C17 C12 C13 116.5(2) . . ?
C17 C12 C11 123.0(2) . . ?
C13 C12 C11 120.5(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 H13 119.1 . . ?
C18 C11 C12 113.9(2) . . ?
C18 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C1 C11 C18 111.1(2) . . ?
C1 C11 C12 110.4(2) . . ?
C1 C11 H11 107.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C11 C1 Fe1 131.09(18) . . ?
C5 C1 Fe1 69.23(14) . . ?
C5 C1 C11 128.4(2) . . ?
C2 C1 Fe1 68.78(14) . . ?
C2 C1 C11 125.1(3) . . ?
C2 C1 C5 106.2(3) . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Fe1 C5 H5 126.0 . . ?
C1 C5 Fe1 70.15(15) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 Fe1 69.95(18) . . ?
C4 C5 C1 109.0(3) . . ?
C4 C5 H5 125.5 . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Fe1 C4 H4 126.6 . . ?
C5 C4 Fe1 69.61(18) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 Fe1 69.30(19) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 H4 126.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
Fe1 C2 H2 125.7 . . ?
C1 C2 Fe1 70.75(14) . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 109.0(3) . . ?
C3 C2 Fe1 69.60(16) . . ?
C3 C2 H2 125.5 . . ?
Fe1 C3 H3 125.4 . . ?
C4 C3 Fe1 70.61(18) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 Fe1 69.52(17) . . ?
C2 C3 H3 126.0 . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 70.6(2) . . ?
C6 C7 H7 125.6 . . ?
C6 C7 C8 108.9(4) . . ?
C8 C7 Fe1 70.0(2) . . ?
C8 C7 H7 125.6 . . ?
Fe1 C6 H6 125.8 . . ?
C7 C6 Fe1 70.4(2) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C10 108.3(4) . . ?
C10 C6 Fe1 69.5(2) . . ?
C10 C6 H6 125.8 . . ?
Fe1 C8 H8 125.6 . . ?
C7 C8 Fe1 70.1(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Fe1 69.7(2) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 125.1 . . ?
C8 C9 Fe1 70.6(2) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.7(4) . . ?
C10 C9 Fe1 69.7(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 125.0 . . ?
C6 C10 Fe1 70.6(2) . . ?
C6 C10 C9 107.4(4) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 Fe1 69.7(2) . . ?
C9 C10 H10 126.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C5 C4 -59.4(2) . . . . ?
Fe1 C1 C2 C3 59.3(2) . . . . ?
Fe1 C5 C4 C3 -58.9(2) . . . . ?
Fe1 C4 C3 C2 -59.7(2) . . . . ?
Fe1 C2 C3 C4 60.4(2) . . . . ?
Fe1 C7 C6 C10 59.4(3) . . . . ?
Fe1 C7 C8 C9 -59.8(3) . . . . ?
Fe1 C6 C10 C9 60.3(3) . . . . ?
Fe1 C8 C9 C10 -60.1(3) . . . . ?
Fe1 C9 C10 C6 -60.9(3) . . . . ?
N1 C15 C14 C13 179.4(3) . . . . ?
N1 C15 C16 C17 178.7(3) . . . . ?
C18 C11 C1 Fe1 -71.1(3) . . . . ?
C18 C11 C1 C5 24.0(4) . . . . ?
C18 C11 C1 C2 -162.6(2) . . . . ?
C18 C23 C22 C21 -1.0(5) . . . . ?
C15 C14 C13 C12 2.4(5) . . . . ?
C17 C12 C13 C14 -1.7(4) . . . . ?
C17 C12 C11 C18 -89.1(3) . . . . ?
C17 C12 C11 C1 36.6(3) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C12 C17 C16 C15 1.6(4) . . . . ?
C12 C11 C1 Fe1 161.6(2) . . . . ?
C12 C11 C1 C5 -103.2(3) . . . . ?
C12 C11 C1 C2 70.1(3) . . . . ?
C13 C12 C11 C18 91.2(3) . . . . ?
C13 C12 C11 C1 -143.0(3) . . . . ?
C11 C18 C19 C20 174.7(3) . . . . ?
C11 C18 C23 C22 -174.3(2) . . . . ?
C11 C12 C13 C14 177.9(3) . . . . ?
C11 C1 C5 Fe1 -126.6(3) . . . . ?
C11 C1 C5 C4 174.0(3) . . . . ?
C11 C1 C2 Fe1 126.1(3) . . . . ?
C11 C1 C2 C3 -174.6(2) . . . . ?
C16 C15 C14 C13 -1.0(4) . . . . ?
C16 C17 C12 C13 -0.2(4) . . . . ?
C16 C17 C12 C11 -179.9(3) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C1 Fe1 C5 C4 120.0(3) . . . . ?
C1 Fe1 C4 C5 -37.33(19) . . . . ?
C1 Fe1 C4 C3 82.02(19) . . . . ?
C1 Fe1 C2 C3 -119.9(3) . . . . ?
C1 Fe1 C3 C4 -81.5(2) . . . . ?
C1 Fe1 C3 C2 37.17(19) . . . . ?
C1 Fe1 C7 C6 71.1(3) . . . . ?
C1 Fe1 C7 C8 -169.3(2) . . . . ?
C1 Fe1 C6 C7 -129.7(3) . . . . ?
C1 Fe1 C6 C10 111.0(3) . . . . ?
C1 Fe1 C8 C7 41.6(9) . . . . ?
C1 Fe1 C8 C9 160.2(6) . . . . ?
C1 Fe1 C9 C8 -171.3(3) . . . . ?
C1 Fe1 C9 C10 -53.0(5) . . . . ?
C1 Fe1 C10 C6 -87.7(3) . . . . ?
C1 Fe1 C10 C9 154.4(3) . . . . ?
C1 C5 C4 Fe1 59.50(19) . . . . ?
C1 C5 C4 C3 0.6(3) . . . . ?
C1 C2 C3 Fe1 -59.99(19) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C19 C18 C11 C12 42.6(3) . . . . ?
C19 C18 C11 C1 -82.8(3) . . . . ?
C19 C18 C23 C22 2.3(4) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C24 N1 C15 C14 -176.9(3) . . . . ?
C24 N1 C15 C16 3.5(4) . . . . ?
C5 Fe1 C1 C11 123.4(3) . . . . ?
C5 Fe1 C1 C2 -117.9(3) . . . . ?
C5 Fe1 C4 C3 119.3(3) . . . . ?
C5 Fe1 C2 C1 38.45(18) . . . . ?
C5 Fe1 C2 C3 -81.4(2) . . . . ?
C5 Fe1 C3 C4 -37.64(18) . . . . ?
C5 Fe1 C3 C2 81.1(2) . . . . ?
C5 Fe1 C7 C6 40.0(9) . . . . ?
C5 Fe1 C7 C8 159.6(7) . . . . ?
C5 Fe1 C6 C7 -170.6(2) . . . . ?
C5 Fe1 C6 C10 70.1(3) . . . . ?
C5 Fe1 C8 C7 -172.4(3) . . . . ?
C5 Fe1 C8 C9 -53.8(4) . . . . ?
C5 Fe1 C9 C8 152.7(2) . . . . ?
C5 Fe1 C9 C10 -89.0(3) . . . . ?
C5 Fe1 C10 C6 -131.8(3) . . . . ?
C5 Fe1 C10 C9 110.2(3) . . . . ?
C5 C1 C2 Fe1 -59.37(18) . . . . ?
C5 C1 C2 C3 -0.1(3) . . . . ?
C5 C4 C3 Fe1 59.1(2) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C23 C18 C11 C12 -140.8(2) . . . . ?
C23 C18 C11 C1 93.8(3) . . . . ?
C23 C18 C19 C20 -1.9(4) . . . . ?
C25 N1 C15 C14 1.5(4) . . . . ?
C25 N1 C15 C16 -178.1(3) . . . . ?
C4 Fe1 C1 C11 160.5(3) . . . . ?
C4 Fe1 C1 C5 37.17(18) . . . . ?
C4 Fe1 C1 C2 -80.8(2) . . . . ?
C4 Fe1 C5 C1 -120.0(3) . . . . ?
C4 Fe1 C2 C1 82.29(19) . . . . ?
C4 Fe1 C2 C3 -37.6(2) . . . . ?
C4 Fe1 C3 C2 118.7(3) . . . . ?
C4 Fe1 C7 C6 -169.6(3) . . . . ?
C4 Fe1 C7 C8 -50.0(4) . . . . ?
C4 Fe1 C6 C7 148.8(8) . . . . ?
C4 Fe1 C6 C10 29.5(10) . . . . ?
C4 Fe1 C8 C7 154.1(3) . . . . ?
C4 Fe1 C8 C9 -87.3(3) . . . . ?
C4 Fe1 C9 C8 109.7(3) . . . . ?
C4 Fe1 C9 C10 -132.1(3) . . . . ?
C4 Fe1 C10 C6 -173.3(3) . . . . ?
C4 Fe1 C10 C9 68.8(3) . . . . ?
C21 C20 C19 C18 0.1(5) . . . . ?
C2 Fe1 C1 C11 -118.7(3) . . . . ?
C2 Fe1 C1 C5 117.9(3) . . . . ?
C2 Fe1 C5 C1 -38.30(17) . . . . ?
C2 Fe1 C5 C4 81.7(2) . . . . ?
C2 Fe1 C4 C5 -81.1(2) . . . . ?
C2 Fe1 C4 C3 38.29(18) . . . . ?
C2 Fe1 C3 C4 -118.7(3) . . . . ?
C2 Fe1 C7 C6 111.5(3) . . . . ?
C2 Fe1 C7 C8 -128.9(3) . . . . ?
C2 Fe1 C6 C7 -86.0(3) . . . . ?
C2 Fe1 C6 C10 154.7(3) . . . . ?
C2 Fe1 C8 C7 71.7(3) . . . . ?
C2 Fe1 C8 C9 -169.7(2) . . . . ?
C2 Fe1 C9 C8 37.0(8) . . . . ?
C2 Fe1 C9 C10 155.3(6) . . . . ?
C2 Fe1 C10 C6 -50.7(5) . . . . ?
C2 Fe1 C10 C9 -168.6(3) . . . . ?
C2 C1 C5 Fe1 59.09(18) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
C3 Fe1 C1 C11 -156.2(3) . . . . ?
C3 Fe1 C1 C5 80.4(2) . . . . ?
C3 Fe1 C1 C2 -37.5(2) . . . . ?
C3 Fe1 C5 C1 -82.64(19) . . . . ?
C3 Fe1 C5 C4 37.3(2) . . . . ?
C3 Fe1 C4 C5 -119.3(3) . . . . ?
C3 Fe1 C2 C1 119.9(3) . . . . ?
C3 Fe1 C7 C6 155.4(3) . . . . ?
C3 Fe1 C7 C8 -85.0(3) . . . . ?
C3 Fe1 C6 C7 -47.4(4) . . . . ?
C3 Fe1 C6 C10 -166.7(3) . . . . ?
C3 Fe1 C8 C7 111.7(3) . . . . ?
C3 Fe1 C8 C9 -129.7(3) . . . . ?
C3 Fe1 C9 C8 69.4(3) . . . . ?
C3 Fe1 C9 C10 -172.4(3) . . . . ?
C3 Fe1 C10 C6 147.2(8) . . . . ?
C3 Fe1 C10 C9 29.3(10) . . . . ?
C7 Fe1 C1 C11 -48.0(4) . . . . ?
C7 Fe1 C1 C5 -171.4(2) . . . . ?
C7 Fe1 C1 C2 70.7(3) . . . . ?
C7 Fe1 C5 C1 37.2(9) . . . . ?
C7 Fe1 C5 C4 157.2(8) . . . . ?
C7 Fe1 C4 C5 -171.8(3) . . . . ?
C7 Fe1 C4 C3 -52.4(4) . . . . ?
C7 Fe1 C2 C1 -130.4(2) . . . . ?
C7 Fe1 C2 C3 109.7(3) . . . . ?
C7 Fe1 C3 C4 153.0(2) . . . . ?
C7 Fe1 C3 C2 -88.3(2) . . . . ?
C7 Fe1 C6 C10 -119.3(4) . . . . ?
C7 Fe1 C8 C9 118.6(4) . . . . ?
C7 Fe1 C9 C8 -37.8(3) . . . . ?
C7 Fe1 C9 C10 80.5(3) . . . . ?
C7 Fe1 C10 C6 36.8(3) . . . . ?
C7 Fe1 C10 C9 -81.1(3) . . . . ?
C7 C6 C10 Fe1 -59.9(3) . . . . ?
C7 C6 C10 C9 0.3(5) . . . . ?
C7 C8 C9 Fe1 60.0(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C6 Fe1 C1 C11 -8.6(3) . . . . ?
C6 Fe1 C1 C5 -131.9(2) . . . . ?
C6 Fe1 C1 C2 110.1(3) . . . . ?
C6 Fe1 C5 C1 70.3(3) . . . . ?
C6 Fe1 C5 C4 -169.7(3) . . . . ?
C6 Fe1 C4 C5 48.1(9) . . . . ?
C6 Fe1 C4 C3 167.4(8) . . . . ?
C6 Fe1 C2 C1 -88.7(3) . . . . ?
C6 Fe1 C2 C3 151.4(3) . . . . ?
C6 Fe1 C3 C4 -175.6(3) . . . . ?
C6 Fe1 C3 C2 -56.9(4) . . . . ?
C6 Fe1 C7 C8 119.6(4) . . . . ?
C6 Fe1 C8 C7 -36.6(3) . . . . ?
C6 Fe1 C8 C9 82.0(3) . . . . ?
C6 Fe1 C9 C8 -80.4(3) . . . . ?
C6 Fe1 C9 C10 37.9(3) . . . . ?
C6 Fe1 C10 C9 -117.9(4) . . . . ?
C6 C7 C8 Fe1 60.1(3) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C8 Fe1 C1 C11 -82.0(7) . . . . ?
C8 Fe1 C1 C5 154.6(7) . . . . ?
C8 Fe1 C1 C2 36.7(8) . . . . ?
C8 Fe1 C5 C1 -169.5(3) . . . . ?
C8 Fe1 C5 C4 -49.5(4) . . . . ?
C8 Fe1 C4 C5 154.9(2) . . . . ?
C8 Fe1 C4 C3 -85.8(2) . . . . ?
C8 Fe1 C2 C1 -170.6(2) . . . . ?
C8 Fe1 C2 C3 69.6(3) . . . . ?
C8 Fe1 C3 C4 110.9(2) . . . . ?
C8 Fe1 C3 C2 -130.4(2) . . . . ?
C8 Fe1 C7 C6 -119.6(4) . . . . ?
C8 Fe1 C6 C7 37.4(3) . . . . ?
C8 Fe1 C6 C10 -81.9(3) . . . . ?
C8 Fe1 C9 C10 118.3(4) . . . . ?
C8 Fe1 C10 C6 80.4(3) . . . . ?
C8 Fe1 C10 C9 -37.6(3) . . . . ?
C8 C7 C6 Fe1 -59.8(3) . . . . ?
C8 C7 C6 C10 -0.4(5) . . . . ?
C8 C9 C10 Fe1 60.7(3) . . . . ?
C8 C9 C10 C6 -0.1(5) . . . . ?
C9 Fe1 C1 C11 70.9(4) . . . . ?
C9 Fe1 C1 C5 -52.4(4) . . . . ?
C9 Fe1 C1 C2 -170.4(3) . . . . ?
C9 Fe1 C5 C1 154.6(2) . . . . ?
C9 Fe1 C5 C4 -85.4(3) . . . . ?
C9 Fe1 C4 C5 112.6(3) . . . . ?
C9 Fe1 C4 C3 -128.1(3) . . . . ?
C9 Fe1 C2 C1 159.7(6) . . . . ?
C9 Fe1 C2 C3 39.8(8) . . . . ?
C9 Fe1 C3 C4 72.1(3) . . . . ?
C9 Fe1 C3 C2 -169.2(2) . . . . ?
C9 Fe1 C7 C6 -82.0(3) . . . . ?
C9 Fe1 C7 C8 37.6(3) . . . . ?
C9 Fe1 C6 C7 80.7(3) . . . . ?
C9 Fe1 C6 C10 -38.6(3) . . . . ?
C9 Fe1 C8 C7 -118.6(4) . . . . ?
C9 Fe1 C10 C6 117.9(4) . . . . ?
C10 Fe1 C1 C11 34.5(3) . . . . ?
C10 Fe1 C1 C5 -88.8(3) . . . . ?
C10 Fe1 C1 C2 153.2(3) . . . . ?
C10 Fe1 C5 C1 110.5(2) . . . . ?
C10 Fe1 C5 C4 -129.6(3) . . . . ?
C10 Fe1 C4 C5 72.8(3) . . . . ?
C10 Fe1 C4 C3 -167.9(2) . . . . ?
C10 Fe1 C2 C1 -54.4(4) . . . . ?
C10 Fe1 C2 C3 -174.2(4) . . . . ?
C10 Fe1 C3 C4 48.1(8) . . . . ?
C10 Fe1 C3 C2 166.8(7) . . . . ?
C10 Fe1 C7 C6 -37.6(3) . . . . ?
C10 Fe1 C7 C8 82.0(3) . . . . ?
C10 Fe1 C6 C7 119.3(4) . . . . ?
C10 Fe1 C8 C7 -80.1(3) . . . . ?
C10 Fe1 C8 C9 38.5(3) . . . . ?
C10 Fe1 C9 C8 -118.3(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1000193'
