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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1049832'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H27 Fe2 N O'
_chemical_formula_sum            'C28 H27 Fe2 N O'
_chemical_formula_weight         505.21

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   5.9820(7)
_cell_length_b                   12.7479(15)
_cell_length_c                   14.4154(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.467(3)
_cell_angle_gamma                90.00
_cell_volume                     1094.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2984
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16287
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5200
_reflns_number_gt                4935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'

_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)+(0.0500P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(19)
_refine_ls_number_reflns         5200
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_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
Fe2 Fe -0.02421(6) 0.55421(4) 0.86017(2) 0.01249(9) Uani 1 1 d . . .
Fe1 Fe 0.49779(6) 0.55869(4) 0.21321(3) 0.01343(10) Uani 1 1 d . . .
O1 O 0.5923(5) 0.5847(2) 0.59766(17) 0.0316(7) Uani 1 1 d . . .
C13 C 0.4080(6) 0.7083(3) 0.2467(2) 0.0182(7) Uani 1 1 d . . .
H13A H 0.2534 0.7325 0.2571 0.022 Uiso 1 1 calc R . .
C12 C 0.5042(7) 0.7079(3) 0.1596(2) 0.0193(7) Uani 1 1 d . . .
H12A H 0.4272 0.7312 0.0984 0.023 Uiso 1 1 calc R . .
C21 C -0.1334(6) 0.7035(3) 0.8868(3) 0.0202(7) Uani 1 1 d . . .
H21A H -0.2849 0.7220 0.9059 0.024 Uiso 1 1 calc R . .
C20 C -0.0768(6) 0.6954(2) 0.7935(2) 0.0150(6) Uani 1 1 d . . .
H20A H -0.1799 0.7084 0.7359 0.018 Uiso 1 1 calc R . .
C22 C 0.0584(6) 0.6788(3) 0.9483(2) 0.0197(7) Uani 1 1 d . . .
H22A H 0.0654 0.6771 1.0179 0.024 Uiso 1 1 calc R . .
C19 C 0.1581(5) 0.6647(2) 0.7969(2) 0.0147(6) Uani 1 1 d . . .
N1 N 0.1795(5) 0.8241(2) 0.52710(19) 0.0159(5) Uani 1 1 d . . .
C9 C 0.5720(5) 0.6668(2) 0.3162(2) 0.0149(6) Uani 1 1 d . . .
C11 C 0.7237(6) 0.6668(3) 0.1739(2) 0.0224(7) Uani 1 1 d . . .
H11A H 0.8288 0.6565 0.1247 0.027 Uiso 1 1 calc R . .
C23 C 0.2379(5) 0.6535(2) 0.8939(2) 0.0152(6) Uani 1 1 d . . .
H23A H 0.3931 0.6323 0.9187 0.018 Uiso 1 1 calc R . .
C10 C 0.7685(5) 0.6402(3) 0.2696(2) 0.0186(6) Uani 1 1 d . . .
H10A H 0.9112 0.6094 0.2997 0.022 Uiso 1 1 calc R . .
C5 C 0.2705(5) 0.6783(2) 0.6326(2) 0.0164(6) Uani 1 1 d . . .
C7 C 0.0162(7) 0.9053(3) 0.4980(2) 0.0236(7) Uani 1 1 d . . .
H7A H -0.0238 0.9439 0.5529 0.035 Uiso 1 1 calc R . .
H7B H -0.1188 0.8729 0.4664 0.035 Uiso 1 1 calc R . .
H7C H 0.0813 0.9538 0.4552 0.035 Uiso 1 1 calc R . .
C4 C 0.0894(6) 0.7527(3) 0.5937(2) 0.0173(6) Uani 1 1 d . . .
H4A H -0.0377 0.7125 0.5623 0.021 Uiso 1 1 calc R . .
H4B H 0.0329 0.7935 0.6451 0.021 Uiso 1 1 calc R . .
C3 C 0.2390(6) 0.7661(3) 0.4456(2) 0.0180(6) Uani 1 1 d . . .
H3A H 0.2963 0.8156 0.4004 0.022 Uiso 1 1 calc R . .
H3B H 0.1034 0.7316 0.4148 0.022 Uiso 1 1 calc R . .
C8 C 0.2952(5) 0.6438(2) 0.7214(2) 0.0164(6) Uani 1 1 d . . .
H8A H 0.4208 0.5994 0.7366 0.020 Uiso 1 1 calc R . .
C6 C 0.5578(5) 0.6446(3) 0.4145(2) 0.0166(6) Uani 1 1 d . . .
H6A H 0.6636 0.5951 0.4414 0.020 Uiso 1 1 calc R . .
C2 C 0.4161(5) 0.6841(3) 0.4727(2) 0.0171(6) Uani 1 1 d . . .
C1 C 0.4401(6) 0.6437(3) 0.5699(2) 0.0204(6) Uani 1 1 d . . .
C26 C 0.0307(7) 0.4161(3) 0.7934(2) 0.0186(7) Uani 1 1 d . . .
H26A H 0.1408 0.4047 0.7464 0.022 Uiso 1 1 calc R . .
C28 C -0.2927(6) 0.4550(3) 0.8609(2) 0.0193(7) Uani 1 1 d . . .
H28A H -0.4504 0.4766 0.8690 0.023 Uiso 1 1 calc R . .
C25 C 0.0735(6) 0.4027(2) 0.8922(2) 0.0195(6) Uani 1 1 d . . .
H25A H 0.2197 0.3811 0.9263 0.023 Uiso 1 1 calc R . .
C27 C -0.1972(6) 0.4483(3) 0.7741(2) 0.0181(6) Uani 1 1 d . . .
H27A H -0.2759 0.4633 0.7111 0.022 Uiso 1 1 calc R . .
C24 C -0.1275(6) 0.4273(3) 0.9338(3) 0.0214(7) Uani 1 1 d . . .
H24A H -0.1477 0.4256 1.0019 0.026 Uiso 1 1 calc R . .
C16 C 0.2616(7) 0.4515(3) 0.2454(3) 0.0304(9) Uani 1 1 d . . .
H16A H 0.1454 0.4634 0.2898 0.036 Uiso 1 1 calc R . .
C17 C 0.4782(7) 0.4112(3) 0.2693(3) 0.0263(8) Uani 1 1 d . . .
H17A H 0.5421 0.3886 0.3328 0.032 Uiso 1 1 calc R . .
C15 C 0.2362(7) 0.4746(3) 0.1496(3) 0.0330(9) Uani 1 1 d . . .
H15A H 0.0989 0.5041 0.1138 0.040 Uiso 1 1 calc R . .
C18 C 0.5885(7) 0.4077(3) 0.1864(3) 0.0269(8) Uani 1 1 d . . .
H18A H 0.7451 0.3822 0.1814 0.032 Uiso 1 1 calc R . .
C14 C 0.4402(8) 0.4470(3) 0.1125(3) 0.0325(9) Uani 1 1 d . . .
H14A H 0.4723 0.4536 0.0460 0.039 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
Fe2 C23 2.037(3) . ?
Fe2 C28 2.045(3) . ?
Fe2 C19 2.048(3) . ?
Fe2 C27 2.047(3) . ?
Fe2 C26 2.048(3) . ?
Fe2 C20 2.050(3) . ?
Fe2 C25 2.057(3) . ?
Fe2 C21 2.060(3) . ?
Fe2 C24 2.062(3) . ?
Fe2 C22 2.064(3) . ?
Fe1 C10 2.029(3) . ?
Fe1 C14 2.039(4) . ?
Fe1 C15 2.041(4) . ?
Fe1 C9 2.044(3) . ?
Fe1 C18 2.047(4) . ?
Fe1 C11 2.047(3) . ?
Fe1 C13 2.051(3) . ?
Fe1 C16 2.050(4) . ?
Fe1 C12 2.055(3) . ?
Fe1 C17 2.054(4) . ?
O1 C1 1.219(4) . ?
C13 C12 1.430(5) . ?
C13 C9 1.435(4) . ?
C13 H13A 1.0000 . ?
C12 C11 1.411(5) . ?
C12 H12A 1.0000 . ?
C21 C22 1.417(5) . ?
C21 C20 1.422(5) . ?
C21 H21A 1.0000 . ?
C20 C19 1.455(5) . ?
C20 H20A 1.0000 . ?
C22 C23 1.426(4) . ?
C22 H22A 1.0000 . ?
C19 C23 1.441(4) . ?
C19 C8 1.448(5) . ?
N1 C7 1.458(4) . ?
N1 C3 1.461(4) . ?
N1 C4 1.463(4) . ?
C9 C10 1.448(4) . ?
C9 C6 1.455(4) . ?
C11 C10 1.422(5) . ?
C11 H11A 1.0000 . ?
C23 H23A 1.0000 . ?
C10 H10A 1.0000 . ?
C5 C8 1.347(5) . ?
C5 C1 1.489(4) . ?
C5 C4 1.508(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C2 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9500 . ?
C6 C2 1.346(4) . ?
C6 H6A 0.9500 . ?
C2 C1 1.486(4) . ?
C26 C27 1.425(5) . ?
C26 C25 1.434(5) . ?
C26 H26A 1.0000 . ?
C28 C24 1.417(5) . ?
C28 C27 1.427(5) . ?
C28 H28A 1.0000 . ?
C25 C24 1.428(5) . ?
C25 H25A 1.0000 . ?
C27 H27A 1.0000 . ?
C24 H24A 1.0000 . ?
C16 C17 1.406(6) . ?
C16 C15 1.407(6) . ?
C16 H16A 1.0000 . ?
C17 C18 1.419(6) . ?
C17 H17A 1.0000 . ?
C15 C14 1.422(6) . ?
C15 H15A 1.0000 . ?
C18 C14 1.412(6) . ?
C18 H18A 1.0000 . ?
C14 H14A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Fe2 C28 165.91(13) . . ?
C23 Fe2 C19 41.30(12) . . ?
C28 Fe2 C19 151.55(13) . . ?
C23 Fe2 C27 152.55(13) . . ?
C28 Fe2 C27 40.82(14) . . ?
C19 Fe2 C27 116.32(13) . . ?
C23 Fe2 C26 119.46(15) . . ?
C28 Fe2 C26 68.40(14) . . ?
C19 Fe2 C26 105.41(14) . . ?
C27 Fe2 C26 40.74(14) . . ?
C23 Fe2 C20 69.32(14) . . ?
C28 Fe2 C20 117.37(14) . . ?
C19 Fe2 C20 41.58(13) . . ?
C27 Fe2 C20 104.39(14) . . ?
C26 Fe2 C20 123.94(13) . . ?
C23 Fe2 C25 109.49(13) . . ?
C28 Fe2 C25 67.97(14) . . ?
C19 Fe2 C25 126.41(14) . . ?
C27 Fe2 C25 68.50(13) . . ?
C26 Fe2 C25 40.88(14) . . ?
C20 Fe2 C25 163.08(14) . . ?
C23 Fe2 C21 68.43(14) . . ?
C28 Fe2 C21 107.89(13) . . ?
C19 Fe2 C21 68.88(14) . . ?
C27 Fe2 C21 124.85(14) . . ?
C26 Fe2 C21 161.74(15) . . ?
C20 Fe2 C21 40.49(14) . . ?
C25 Fe2 C21 156.00(15) . . ?
C23 Fe2 C24 128.77(14) . . ?
C28 Fe2 C24 40.37(14) . . ?
C19 Fe2 C24 165.32(14) . . ?
C27 Fe2 C24 68.63(14) . . ?
C26 Fe2 C24 68.71(15) . . ?
C20 Fe2 C24 152.88(15) . . ?
C25 Fe2 C24 40.58(14) . . ?
C21 Fe2 C24 120.85(16) . . ?
C23 Fe2 C22 40.68(13) . . ?
C28 Fe2 C22 127.94(13) . . ?
C19 Fe2 C22 68.82(13) . . ?
C27 Fe2 C22 163.40(14) . . ?
C26 Fe2 C22 155.64(15) . . ?
C20 Fe2 C22 68.31(14) . . ?
C25 Fe2 C22 122.52(14) . . ?
C21 Fe2 C22 40.20(15) . . ?
C24 Fe2 C22 110.65(14) . . ?
C10 Fe1 C14 135.87(16) . . ?
C10 Fe1 C15 176.46(17) . . ?
C14 Fe1 C15 40.80(18) . . ?
C10 Fe1 C9 41.67(12) . . ?
C14 Fe1 C9 176.87(17) . . ?
C15 Fe1 C9 141.72(16) . . ?
C10 Fe1 C18 109.98(15) . . ?
C14 Fe1 C18 40.43(18) . . ?
C15 Fe1 C18 68.11(16) . . ?
C9 Fe1 C18 136.74(15) . . ?
C10 Fe1 C11 40.82(14) . . ?
C14 Fe1 C11 110.13(15) . . ?
C15 Fe1 C11 136.63(16) . . ?
C9 Fe1 C11 69.13(13) . . ?
C18 Fe1 C11 112.76(16) . . ?
C10 Fe1 C13 69.28(14) . . ?
C14 Fe1 C13 141.85(17) . . ?
C15 Fe1 C13 112.77(16) . . ?
C9 Fe1 C13 41.03(13) . . ?
C18 Fe1 C13 177.27(17) . . ?
C11 Fe1 C13 68.53(15) . . ?
C10 Fe1 C16 142.36(16) . . ?
C14 Fe1 C16 67.80(17) . . ?
C15 Fe1 C16 40.22(17) . . ?
C9 Fe1 C16 113.07(15) . . ?
C18 Fe1 C16 67.46(16) . . ?
C11 Fe1 C16 176.78(16) . . ?
C13 Fe1 C16 111.40(16) . . ?
C10 Fe1 C12 68.52(14) . . ?
C14 Fe1 C12 112.74(16) . . ?
C15 Fe1 C12 110.96(15) . . ?
C9 Fe1 C12 68.81(13) . . ?
C18 Fe1 C12 141.71(15) . . ?
C11 Fe1 C12 40.23(15) . . ?
C13 Fe1 C12 40.77(15) . . ?
C16 Fe1 C12 137.73(16) . . ?
C10 Fe1 C17 112.61(16) . . ?
C14 Fe1 C17 68.22(16) . . ?
C15 Fe1 C17 68.07(16) . . ?
C9 Fe1 C17 110.36(15) . . ?
C18 Fe1 C17 40.50(17) . . ?
C11 Fe1 C17 142.06(17) . . ?
C13 Fe1 C17 137.08(14) . . ?
C16 Fe1 C17 40.06(17) . . ?
C12 Fe1 C17 177.43(17) . . ?
C12 C13 C9 107.8(3) . . ?
C12 C13 Fe1 69.74(19) . . ?
C9 C13 Fe1 69.20(18) . . ?
C12 C13 H13A 126.1 . . ?
C9 C13 H13A 126.1 . . ?
Fe1 C13 H13A 126.1 . . ?
C11 C12 C13 108.6(3) . . ?
C11 C12 Fe1 69.6(2) . . ?
C13 C12 Fe1 69.49(19) . . ?
C11 C12 H12A 125.7 . . ?
C13 C12 H12A 125.7 . . ?
Fe1 C12 H12A 125.7 . . ?
C22 C21 C20 108.9(3) . . ?
C22 C21 Fe2 70.05(19) . . ?
C20 C21 Fe2 69.39(18) . . ?
C22 C21 H21A 125.6 . . ?
C20 C21 H21A 125.6 . . ?
Fe2 C21 H21A 125.6 . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 Fe2 70.12(19) . . ?
C19 C20 Fe2 69.13(18) . . ?
C21 C20 H20A 126.1 . . ?
C19 C20 H20A 126.1 . . ?
Fe2 C20 H20A 126.1 . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 Fe2 69.75(19) . . ?
C23 C22 Fe2 68.65(17) . . ?
C21 C22 H22A 125.9 . . ?
C23 C22 H22A 125.9 . . ?
Fe2 C22 H22A 125.9 . . ?
C23 C19 C8 123.5(3) . . ?
C23 C19 C20 106.8(3) . . ?
C8 C19 C20 129.7(3) . . ?
C23 C19 Fe2 68.95(17) . . ?
C8 C19 Fe2 124.9(2) . . ?
C20 C19 Fe2 69.30(18) . . ?
C7 N1 C3 109.6(3) . . ?
C7 N1 C4 110.6(3) . . ?
C3 N1 C4 110.3(3) . . ?
C13 C9 C10 107.1(3) . . ?
C13 C9 C6 130.7(3) . . ?
C10 C9 C6 122.1(3) . . ?
C13 C9 Fe1 69.77(18) . . ?
C10 C9 Fe1 68.60(17) . . ?
C6 C9 Fe1 123.2(2) . . ?
C12 C11 C10 108.5(3) . . ?
C12 C11 Fe1 70.2(2) . . ?
C10 C11 Fe1 68.88(19) . . ?
C12 C11 H11A 125.7 . . ?
C10 C11 H11A 125.7 . . ?
Fe1 C11 H11A 125.7 . . ?
C22 C23 C19 108.3(3) . . ?
C22 C23 Fe2 70.66(18) . . ?
C19 C23 Fe2 69.76(17) . . ?
C22 C23 H23A 125.8 . . ?
C19 C23 H23A 125.8 . . ?
Fe2 C23 H23A 125.8 . . ?
C11 C10 C9 107.9(3) . . ?
C11 C10 Fe1 70.3(2) . . ?
C9 C10 Fe1 69.73(18) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C8 C5 C1 117.4(3) . . ?
C8 C5 C4 124.6(3) . . ?
C1 C5 C4 117.9(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C4 C5 109.8(3) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C3 C2 111.1(3) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C8 C19 129.4(3) . . ?
C5 C8 H8A 115.3 . . ?
C19 C8 H8A 115.3 . . ?
C2 C6 C9 129.3(3) . . ?
C2 C6 H6A 115.4 . . ?
C9 C6 H6A 115.4 . . ?
C6 C2 C1 116.6(3) . . ?
C6 C2 C3 124.3(3) . . ?
C1 C2 C3 119.1(3) . . ?
O1 C1 C2 121.7(3) . . ?
O1 C1 C5 120.9(3) . . ?
C2 C1 C5 117.3(3) . . ?
C27 C26 C25 107.8(3) . . ?
C27 C26 Fe2 69.57(19) . . ?
C25 C26 Fe2 69.90(19) . . ?
C27 C26 H26A 126.1 . . ?
C25 C26 H26A 126.1 . . ?
Fe2 C26 H26A 126.1 . . ?
C24 C28 C27 109.0(3) . . ?
C24 C28 Fe2 70.44(19) . . ?
C27 C28 Fe2 69.64(18) . . ?
C24 C28 H28A 125.5 . . ?
C27 C28 H28A 125.5 . . ?
Fe2 C28 H28A 125.5 . . ?
C26 C25 C24 108.2(3) . . ?
C26 C25 Fe2 69.21(19) . . ?
C24 C25 Fe2 69.87(18) . . ?
C26 C25 H25A 125.9 . . ?
C24 C25 H25A 125.9 . . ?
Fe2 C25 H25A 125.9 . . ?
C26 C27 C28 107.5(3) . . ?
C26 C27 Fe2 69.69(19) . . ?
C28 C27 Fe2 69.54(18) . . ?
C26 C27 H27A 126.2 . . ?
C28 C27 H27A 126.2 . . ?
Fe2 C27 H27A 126.2 . . ?
C28 C24 C25 107.4(3) . . ?
C28 C24 Fe2 69.19(19) . . ?
C25 C24 Fe2 69.55(19) . . ?
C28 C24 H24A 126.3 . . ?
C25 C24 H24A 126.3 . . ?
Fe2 C24 H24A 126.3 . . ?
C17 C16 C15 109.2(4) . . ?
C17 C16 Fe1 70.1(2) . . ?
C15 C16 Fe1 69.5(2) . . ?
C17 C16 H16A 125.4 . . ?
C15 C16 H16A 125.4 . . ?
Fe1 C16 H16A 125.4 . . ?
C16 C17 C18 107.3(3) . . ?
C16 C17 Fe1 69.8(2) . . ?
C18 C17 Fe1 69.5(2) . . ?
C16 C17 H17A 126.4 . . ?
C18 C17 H17A 126.4 . . ?
Fe1 C17 H17A 126.4 . . ?
C16 C15 C14 107.5(4) . . ?
C16 C15 Fe1 70.2(2) . . ?
C14 C15 Fe1 69.5(2) . . ?
C16 C15 H15A 126.3 . . ?
C14 C15 H15A 126.3 . . ?
Fe1 C15 H15A 126.3 . . ?
C14 C18 C17 108.3(4) . . ?
C14 C18 Fe1 69.5(2) . . ?
C17 C18 Fe1 70.0(2) . . ?
C14 C18 H18A 125.8 . . ?
C17 C18 H18A 125.8 . . ?
Fe1 C18 H18A 125.8 . . ?
C18 C14 C15 107.8(4) . . ?
C18 C14 Fe1 70.1(2) . . ?
C15 C14 Fe1 69.7(2) . . ?
C18 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
Fe1 C14 H14A 126.1 . . ?

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
C10 Fe1 C13 C12 80.7(2) . . . . ?
C14 Fe1 C13 C12 -58.8(3) . . . . ?
C15 Fe1 C13 C12 -96.1(3) . . . . ?
C9 Fe1 C13 C12 119.3(3) . . . . ?
C18 Fe1 C13 C12 155(3) . . . . ?
C11 Fe1 C13 C12 36.9(2) . . . . ?
C16 Fe1 C13 C12 -139.7(2) . . . . ?
C17 Fe1 C13 C12 -177.9(2) . . . . ?
C10 Fe1 C13 C9 -38.57(19) . . . . ?
C14 Fe1 C13 C9 -178.1(2) . . . . ?
C15 Fe1 C13 C9 144.5(2) . . . . ?
C18 Fe1 C13 C9 36(3) . . . . ?
C11 Fe1 C13 C9 -82.5(2) . . . . ?
C16 Fe1 C13 C9 101.0(2) . . . . ?
C12 Fe1 C13 C9 -119.3(3) . . . . ?
C17 Fe1 C13 C9 62.8(3) . . . . ?
C9 C13 C12 C11 0.2(4) . . . . ?
Fe1 C13 C12 C11 -58.7(2) . . . . ?
C9 C13 C12 Fe1 58.9(2) . . . . ?
C10 Fe1 C12 C11 37.4(2) . . . . ?
C14 Fe1 C12 C11 -94.7(2) . . . . ?
C15 Fe1 C12 C11 -138.8(2) . . . . ?
C9 Fe1 C12 C11 82.3(2) . . . . ?
C18 Fe1 C12 C11 -58.0(4) . . . . ?
C13 Fe1 C12 C11 120.2(3) . . . . ?
C16 Fe1 C12 C11 -176.2(2) . . . . ?
C17 Fe1 C12 C11 154(4) . . . . ?
C10 Fe1 C12 C13 -82.8(2) . . . . ?
C14 Fe1 C12 C13 145.1(2) . . . . ?
C15 Fe1 C12 C13 101.0(2) . . . . ?
C9 Fe1 C12 C13 -37.9(2) . . . . ?
C18 Fe1 C12 C13 -178.2(3) . . . . ?
C11 Fe1 C12 C13 -120.2(3) . . . . ?
C16 Fe1 C12 C13 63.6(3) . . . . ?
C17 Fe1 C12 C13 34(4) . . . . ?
C23 Fe2 C21 C22 -37.29(19) . . . . ?
C28 Fe2 C21 C22 128.2(2) . . . . ?
C19 Fe2 C21 C22 -81.8(2) . . . . ?
C27 Fe2 C21 C22 170.15(19) . . . . ?
C26 Fe2 C21 C22 -156.6(4) . . . . ?
C20 Fe2 C21 C22 -120.3(3) . . . . ?
C25 Fe2 C21 C22 52.4(4) . . . . ?
C24 Fe2 C21 C22 86.0(2) . . . . ?
C23 Fe2 C21 C20 83.0(2) . . . . ?
C28 Fe2 C21 C20 -111.5(2) . . . . ?
C19 Fe2 C21 C20 38.5(2) . . . . ?
C27 Fe2 C21 C20 -69.6(2) . . . . ?
C26 Fe2 C21 C20 -36.3(5) . . . . ?
C25 Fe2 C21 C20 172.7(3) . . . . ?
C24 Fe2 C21 C20 -153.8(2) . . . . ?
C22 Fe2 C21 C20 120.3(3) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
Fe2 C21 C20 C19 -59.1(2) . . . . ?
C22 C21 C20 Fe2 59.1(2) . . . . ?
C23 Fe2 C20 C21 -80.6(2) . . . . ?
C28 Fe2 C20 C21 85.8(2) . . . . ?
C19 Fe2 C20 C21 -118.9(3) . . . . ?
C27 Fe2 C20 C21 127.4(2) . . . . ?
C26 Fe2 C20 C21 167.1(2) . . . . ?
C25 Fe2 C20 C21 -169.7(4) . . . . ?
C24 Fe2 C20 C21 56.4(4) . . . . ?
C22 Fe2 C20 C21 -36.9(2) . . . . ?
C23 Fe2 C20 C19 38.32(18) . . . . ?
C28 Fe2 C20 C19 -155.28(19) . . . . ?
C27 Fe2 C20 C19 -113.6(2) . . . . ?
C26 Fe2 C20 C19 -74.0(3) . . . . ?
C25 Fe2 C20 C19 -50.8(6) . . . . ?
C21 Fe2 C20 C19 118.9(3) . . . . ?
C24 Fe2 C20 C19 175.3(3) . . . . ?
C22 Fe2 C20 C19 82.1(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
Fe2 C21 C22 C23 58.0(2) . . . . ?
C20 C21 C22 Fe2 -58.7(2) . . . . ?
C23 Fe2 C22 C21 120.2(3) . . . . ?
C28 Fe2 C22 C21 -71.4(2) . . . . ?
C19 Fe2 C22 C21 81.9(2) . . . . ?
C27 Fe2 C22 C21 -29.4(5) . . . . ?
C26 Fe2 C22 C21 162.5(3) . . . . ?
C20 Fe2 C22 C21 37.1(2) . . . . ?
C25 Fe2 C22 C21 -157.5(2) . . . . ?
C24 Fe2 C22 C21 -113.8(2) . . . . ?
C28 Fe2 C22 C23 168.4(2) . . . . ?
C19 Fe2 C22 C23 -38.26(19) . . . . ?
C27 Fe2 C22 C23 -149.6(4) . . . . ?
C26 Fe2 C22 C23 42.3(4) . . . . ?
C20 Fe2 C22 C23 -83.1(2) . . . . ?
C25 Fe2 C22 C23 82.3(2) . . . . ?
C21 Fe2 C22 C23 -120.2(3) . . . . ?
C24 Fe2 C22 C23 126.0(2) . . . . ?
C21 C20 C19 C23 0.8(3) . . . . ?
Fe2 C20 C19 C23 -59.0(2) . . . . ?
C21 C20 C19 C8 178.5(3) . . . . ?
Fe2 C20 C19 C8 118.8(3) . . . . ?
C21 C20 C19 Fe2 59.7(2) . . . . ?
C28 Fe2 C19 C23 169.7(3) . . . . ?
C27 Fe2 C19 C23 -159.56(19) . . . . ?
C26 Fe2 C19 C23 -117.3(2) . . . . ?
C20 Fe2 C19 C23 118.5(3) . . . . ?
C25 Fe2 C19 C23 -77.8(2) . . . . ?
C21 Fe2 C19 C23 80.9(2) . . . . ?
C24 Fe2 C19 C23 -53.1(6) . . . . ?
C22 Fe2 C19 C23 37.71(19) . . . . ?
C23 Fe2 C19 C8 116.9(3) . . . . ?
C28 Fe2 C19 C8 -73.4(4) . . . . ?
C27 Fe2 C19 C8 -42.7(3) . . . . ?
C26 Fe2 C19 C8 -0.4(3) . . . . ?
C20 Fe2 C19 C8 -124.6(4) . . . . ?
C25 Fe2 C19 C8 39.1(3) . . . . ?
C21 Fe2 C19 C8 -162.1(3) . . . . ?
C24 Fe2 C19 C8 63.9(6) . . . . ?
C22 Fe2 C19 C8 154.6(3) . . . . ?
C23 Fe2 C19 C20 -118.5(3) . . . . ?
C28 Fe2 C19 C20 51.2(4) . . . . ?
C27 Fe2 C19 C20 82.0(2) . . . . ?
C26 Fe2 C19 C20 124.2(2) . . . . ?
C25 Fe2 C19 C20 163.7(2) . . . . ?
C21 Fe2 C19 C20 -37.5(2) . . . . ?
C24 Fe2 C19 C20 -171.5(5) . . . . ?
C22 Fe2 C19 C20 -80.8(2) . . . . ?
C12 C13 C9 C10 -0.6(4) . . . . ?
Fe1 C13 C9 C10 58.7(2) . . . . ?
C12 C13 C9 C6 -176.1(3) . . . . ?
Fe1 C13 C9 C6 -116.9(4) . . . . ?
C12 C13 C9 Fe1 -59.2(2) . . . . ?
C10 Fe1 C9 C13 118.7(3) . . . . ?
C14 Fe1 C9 C13 158(3) . . . . ?
C15 Fe1 C9 C13 -59.7(3) . . . . ?
C18 Fe1 C9 C13 -177.6(2) . . . . ?
C11 Fe1 C9 C13 80.9(2) . . . . ?
C16 Fe1 C9 C13 -96.6(2) . . . . ?
C12 Fe1 C9 C13 37.6(2) . . . . ?
C17 Fe1 C9 C13 -139.8(2) . . . . ?
C14 Fe1 C9 C10 39(3) . . . . ?
C15 Fe1 C9 C10 -178.4(2) . . . . ?
C18 Fe1 C9 C10 63.6(3) . . . . ?
C11 Fe1 C9 C10 -37.8(2) . . . . ?
C13 Fe1 C9 C10 -118.7(3) . . . . ?
C16 Fe1 C9 C10 144.7(2) . . . . ?
C12 Fe1 C9 C10 -81.1(2) . . . . ?
C17 Fe1 C9 C10 101.5(2) . . . . ?
C10 Fe1 C9 C6 -115.2(3) . . . . ?
C14 Fe1 C9 C6 -76(3) . . . . ?
C15 Fe1 C9 C6 66.4(4) . . . . ?
C18 Fe1 C9 C6 -51.5(4) . . . . ?
C11 Fe1 C9 C6 -153.0(3) . . . . ?
C13 Fe1 C9 C6 126.1(4) . . . . ?
C16 Fe1 C9 C6 29.5(3) . . . . ?
C12 Fe1 C9 C6 163.7(3) . . . . ?
C17 Fe1 C9 C6 -13.7(3) . . . . ?
C13 C12 C11 C10 0.3(4) . . . . ?
Fe1 C12 C11 C10 -58.4(2) . . . . ?
C13 C12 C11 Fe1 58.7(2) . . . . ?
C10 Fe1 C11 C12 -120.1(3) . . . . ?
C14 Fe1 C11 C12 101.8(3) . . . . ?
C15 Fe1 C11 C12 63.6(3) . . . . ?
C9 Fe1 C11 C12 -81.5(2) . . . . ?
C18 Fe1 C11 C12 145.3(2) . . . . ?
C13 Fe1 C11 C12 -37.3(2) . . . . ?
C16 Fe1 C11 C12 52(3) . . . . ?
C17 Fe1 C11 C12 -178.2(3) . . . . ?
C14 Fe1 C11 C10 -138.2(2) . . . . ?
C15 Fe1 C11 C10 -176.3(2) . . . . ?
C9 Fe1 C11 C10 38.59(19) . . . . ?
C18 Fe1 C11 C10 -94.7(2) . . . . ?
C13 Fe1 C11 C10 82.7(2) . . . . ?
C16 Fe1 C11 C10 172(3) . . . . ?
C12 Fe1 C11 C10 120.1(3) . . . . ?
C17 Fe1 C11 C10 -58.1(3) . . . . ?
C21 C22 C23 C19 1.2(4) . . . . ?
Fe2 C22 C23 C19 59.8(2) . . . . ?
C21 C22 C23 Fe2 -58.6(2) . . . . ?
C8 C19 C23 C22 -179.1(3) . . . . ?
C20 C19 C23 C22 -1.2(3) . . . . ?
Fe2 C19 C23 C22 -60.4(2) . . . . ?
C8 C19 C23 Fe2 -118.7(3) . . . . ?
C20 C19 C23 Fe2 59.2(2) . . . . ?
C28 Fe2 C23 C22 -40.5(6) . . . . ?
C19 Fe2 C23 C22 119.0(3) . . . . ?
C27 Fe2 C23 C22 161.7(3) . . . . ?
C26 Fe2 C23 C22 -161.4(2) . . . . ?
C20 Fe2 C23 C22 80.4(2) . . . . ?
C25 Fe2 C23 C22 -117.6(2) . . . . ?
C21 Fe2 C23 C22 36.9(2) . . . . ?
C24 Fe2 C23 C22 -76.1(2) . . . . ?
C28 Fe2 C23 C19 -159.5(5) . . . . ?
C27 Fe2 C23 C19 42.8(4) . . . . ?
C26 Fe2 C23 C19 79.6(2) . . . . ?
C20 Fe2 C23 C19 -38.57(19) . . . . ?
C25 Fe2 C23 C19 123.4(2) . . . . ?
C21 Fe2 C23 C19 -82.1(2) . . . . ?
C24 Fe2 C23 C19 164.9(2) . . . . ?
C22 Fe2 C23 C19 -119.0(3) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
Fe1 C11 C10 C9 -59.8(2) . . . . ?
C12 C11 C10 Fe1 59.1(2) . . . . ?
C13 C9 C10 C11 0.8(4) . . . . ?
C6 C9 C10 C11 176.8(3) . . . . ?
Fe1 C9 C10 C11 60.2(2) . . . . ?
C13 C9 C10 Fe1 -59.4(2) . . . . ?
C6 C9 C10 Fe1 116.6(3) . . . . ?
C14 Fe1 C10 C11 64.1(3) . . . . ?
C15 Fe1 C10 C11 45(2) . . . . ?
C9 Fe1 C10 C11 -118.7(3) . . . . ?
C18 Fe1 C10 C11 102.1(2) . . . . ?
C13 Fe1 C10 C11 -80.8(2) . . . . ?
C16 Fe1 C10 C11 -179.3(2) . . . . ?
C12 Fe1 C10 C11 -36.9(2) . . . . ?
C17 Fe1 C10 C11 145.6(2) . . . . ?
C14 Fe1 C10 C9 -177.2(2) . . . . ?
C15 Fe1 C10 C9 164(2) . . . . ?
C18 Fe1 C10 C9 -139.2(2) . . . . ?
C11 Fe1 C10 C9 118.7(3) . . . . ?
C13 Fe1 C10 C9 37.99(18) . . . . ?
C16 Fe1 C10 C9 -60.5(3) . . . . ?
C12 Fe1 C10 C9 81.8(2) . . . . ?
C17 Fe1 C10 C9 -95.7(2) . . . . ?
C7 N1 C4 C5 -172.5(3) . . . . ?
C3 N1 C4 C5 66.1(3) . . . . ?
C8 C5 C4 N1 143.2(3) . . . . ?
C1 C5 C4 N1 -34.2(4) . . . . ?
C7 N1 C3 C2 177.5(3) . . . . ?
C4 N1 C3 C2 -60.5(4) . . . . ?
C1 C5 C8 C19 179.8(3) . . . . ?
C4 C5 C8 C19 2.5(5) . . . . ?
C23 C19 C8 C5 -158.5(3) . . . . ?
C20 C19 C8 C5 24.1(6) . . . . ?
Fe2 C19 C8 C5 115.1(3) . . . . ?
C13 C9 C6 C2 -22.0(6) . . . . ?
C10 C9 C6 C2 163.0(3) . . . . ?
Fe1 C9 C6 C2 -113.0(4) . . . . ?
C9 C6 C2 C1 178.6(3) . . . . ?
C9 C6 C2 C3 -1.9(6) . . . . ?
N1 C3 C2 C6 -156.1(3) . . . . ?
N1 C3 C2 C1 23.4(4) . . . . ?
C6 C2 C1 O1 6.1(5) . . . . ?
C3 C2 C1 O1 -173.4(3) . . . . ?
C6 C2 C1 C5 -174.0(3) . . . . ?
C3 C2 C1 C5 6.4(5) . . . . ?
C8 C5 C1 O1 1.5(5) . . . . ?
C4 C5 C1 O1 179.0(3) . . . . ?
C8 C5 C1 C2 -178.4(3) . . . . ?
C4 C5 C1 C2 -0.8(4) . . . . ?
C23 Fe2 C26 C27 -154.94(19) . . . . ?
C28 Fe2 C26 C27 38.0(2) . . . . ?
C19 Fe2 C26 C27 -112.6(2) . . . . ?
C20 Fe2 C26 C27 -71.2(3) . . . . ?
C25 Fe2 C26 C27 118.9(3) . . . . ?
C21 Fe2 C26 C27 -43.6(5) . . . . ?
C24 Fe2 C26 C27 81.6(2) . . . . ?
C22 Fe2 C26 C27 174.8(3) . . . . ?
C23 Fe2 C26 C25 86.2(2) . . . . ?
C28 Fe2 C26 C25 -80.9(2) . . . . ?
C19 Fe2 C26 C25 128.5(2) . . . . ?
C27 Fe2 C26 C25 -118.9(3) . . . . ?
C20 Fe2 C26 C25 169.91(19) . . . . ?
C21 Fe2 C26 C25 -162.5(4) . . . . ?
C24 Fe2 C26 C25 -37.3(2) . . . . ?
C22 Fe2 C26 C25 55.9(4) . . . . ?
C23 Fe2 C28 C24 -44.4(6) . . . . ?
C19 Fe2 C28 C24 164.6(3) . . . . ?
C27 Fe2 C28 C24 120.1(3) . . . . ?
C26 Fe2 C28 C24 82.1(2) . . . . ?
C20 Fe2 C28 C24 -159.8(2) . . . . ?
C25 Fe2 C28 C24 37.9(2) . . . . ?
C21 Fe2 C28 C24 -116.9(2) . . . . ?
C22 Fe2 C28 C24 -76.9(3) . . . . ?
C23 Fe2 C28 C27 -164.5(5) . . . . ?
C19 Fe2 C28 C27 44.5(4) . . . . ?
C26 Fe2 C28 C27 -38.0(2) . . . . ?
C20 Fe2 C28 C27 80.1(2) . . . . ?
C25 Fe2 C28 C27 -82.2(2) . . . . ?
C21 Fe2 C28 C27 123.0(2) . . . . ?
C24 Fe2 C28 C27 -120.1(3) . . . . ?
C22 Fe2 C28 C27 163.0(2) . . . . ?
C27 C26 C25 C24 -0.3(4) . . . . ?
Fe2 C26 C25 C24 59.2(2) . . . . ?
C27 C26 C25 Fe2 -59.5(2) . . . . ?
C23 Fe2 C25 C26 -112.8(2) . . . . ?
C28 Fe2 C25 C26 82.0(2) . . . . ?
C19 Fe2 C25 C26 -69.7(2) . . . . ?
C27 Fe2 C25 C26 37.9(2) . . . . ?
C20 Fe2 C25 C26 -30.0(5) . . . . ?
C21 Fe2 C25 C26 166.6(3) . . . . ?
C24 Fe2 C25 C26 119.7(3) . . . . ?
C22 Fe2 C25 C26 -156.1(2) . . . . ?
C23 Fe2 C25 C24 127.4(2) . . . . ?
C28 Fe2 C25 C24 -37.7(2) . . . . ?
C19 Fe2 C25 C24 170.6(2) . . . . ?
C27 Fe2 C25 C24 -81.8(2) . . . . ?
C26 Fe2 C25 C24 -119.7(3) . . . . ?
C20 Fe2 C25 C24 -149.7(5) . . . . ?
C21 Fe2 C25 C24 46.9(4) . . . . ?
C22 Fe2 C25 C24 84.2(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
Fe2 C26 C27 C28 -59.5(2) . . . . ?
C25 C26 C27 Fe2 59.7(2) . . . . ?
C24 C28 C27 C26 0.0(4) . . . . ?
Fe2 C28 C27 C26 59.6(2) . . . . ?
C24 C28 C27 Fe2 -59.6(2) . . . . ?
C23 Fe2 C27 C26 53.1(4) . . . . ?
C28 Fe2 C27 C26 -118.8(3) . . . . ?
C19 Fe2 C27 C26 83.1(2) . . . . ?
C20 Fe2 C27 C26 125.8(2) . . . . ?
C25 Fe2 C27 C26 -38.0(2) . . . . ?
C21 Fe2 C27 C26 164.74(19) . . . . ?
C24 Fe2 C27 C26 -81.8(2) . . . . ?
C22 Fe2 C27 C26 -172.5(4) . . . . ?
C23 Fe2 C27 C28 171.9(3) . . . . ?
C19 Fe2 C27 C28 -158.12(19) . . . . ?
C26 Fe2 C27 C28 118.8(3) . . . . ?
C20 Fe2 C27 C28 -115.4(2) . . . . ?
C25 Fe2 C27 C28 80.8(2) . . . . ?
C21 Fe2 C27 C28 -76.5(2) . . . . ?
C24 Fe2 C27 C28 37.0(2) . . . . ?
C22 Fe2 C27 C28 -53.8(5) . . . . ?
C27 C28 C24 C25 -0.2(4) . . . . ?
Fe2 C28 C24 C25 -59.3(2) . . . . ?
C27 C28 C24 Fe2 59.1(2) . . . . ?
C26 C25 C24 C28 0.3(4) . . . . ?
Fe2 C25 C24 C28 59.1(2) . . . . ?
C26 C25 C24 Fe2 -58.7(2) . . . . ?
C23 Fe2 C24 C28 167.37(19) . . . . ?
C19 Fe2 C24 C28 -150.1(5) . . . . ?
C27 Fe2 C24 C28 -37.4(2) . . . . ?
C26 Fe2 C24 C28 -81.3(2) . . . . ?
C20 Fe2 C24 C28 42.3(4) . . . . ?
C25 Fe2 C24 C28 -118.9(3) . . . . ?
C21 Fe2 C24 C28 81.4(3) . . . . ?
C22 Fe2 C24 C28 124.8(2) . . . . ?
C23 Fe2 C24 C25 -73.8(2) . . . . ?
C28 Fe2 C24 C25 118.9(3) . . . . ?
C19 Fe2 C24 C25 -31.2(6) . . . . ?
C27 Fe2 C24 C25 81.5(2) . . . . ?
C26 Fe2 C24 C25 37.6(2) . . . . ?
C20 Fe2 C24 C25 161.2(3) . . . . ?
C21 Fe2 C24 C25 -159.77(19) . . . . ?
C22 Fe2 C24 C25 -116.3(2) . . . . ?
C10 Fe1 C16 C17 -55.7(3) . . . . ?
C14 Fe1 C16 C17 82.1(3) . . . . ?
C15 Fe1 C16 C17 120.5(3) . . . . ?
C9 Fe1 C16 C17 -94.6(3) . . . . ?
C18 Fe1 C16 C17 38.2(2) . . . . ?
C11 Fe1 C16 C17 133(3) . . . . ?
C13 Fe1 C16 C17 -139.1(2) . . . . ?
C12 Fe1 C16 C17 -178.0(2) . . . . ?
C10 Fe1 C16 C15 -176.2(2) . . . . ?
C14 Fe1 C16 C15 -38.4(3) . . . . ?
C9 Fe1 C16 C15 144.9(2) . . . . ?
C18 Fe1 C16 C15 -82.3(3) . . . . ?
C11 Fe1 C16 C15 12(3) . . . . ?
C13 Fe1 C16 C15 100.4(2) . . . . ?
C12 Fe1 C16 C15 61.5(3) . . . . ?
C17 Fe1 C16 C15 -120.5(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
Fe1 C16 C17 C18 -59.6(3) . . . . ?
C15 C16 C17 Fe1 58.7(3) . . . . ?
C10 Fe1 C17 C16 146.9(2) . . . . ?
C14 Fe1 C17 C16 -81.0(3) . . . . ?
C15 Fe1 C17 C16 -36.9(3) . . . . ?
C9 Fe1 C17 C16 102.0(2) . . . . ?
C18 Fe1 C17 C16 -118.4(3) . . . . ?
C11 Fe1 C17 C16 -176.2(2) . . . . ?
C13 Fe1 C17 C16 63.5(4) . . . . ?
C12 Fe1 C17 C16 31(4) . . . . ?
C10 Fe1 C17 C18 -94.7(2) . . . . ?
C14 Fe1 C17 C18 37.4(3) . . . . ?
C15 Fe1 C17 C18 81.5(3) . . . . ?
C9 Fe1 C17 C18 -139.6(2) . . . . ?
C11 Fe1 C17 C18 -57.8(3) . . . . ?
C13 Fe1 C17 C18 -178.1(2) . . . . ?
C16 Fe1 C17 C18 118.4(3) . . . . ?
C12 Fe1 C17 C18 150(4) . . . . ?
C17 C16 C15 C14 0.7(4) . . . . ?
Fe1 C16 C15 C14 59.8(3) . . . . ?
C17 C16 C15 Fe1 -59.1(3) . . . . ?
C10 Fe1 C15 C16 138(2) . . . . ?
C14 Fe1 C15 C16 118.3(3) . . . . ?
C9 Fe1 C15 C16 -58.8(3) . . . . ?
C18 Fe1 C15 C16 80.5(3) . . . . ?
C11 Fe1 C15 C16 -179.0(2) . . . . ?
C13 Fe1 C15 C16 -96.7(2) . . . . ?
C12 Fe1 C15 C16 -140.7(2) . . . . ?
C17 Fe1 C15 C16 36.7(2) . . . . ?
C10 Fe1 C15 C14 20(3) . . . . ?
C9 Fe1 C15 C14 -177.1(2) . . . . ?
C18 Fe1 C15 C14 -37.8(2) . . . . ?
C11 Fe1 C15 C14 62.7(3) . . . . ?
C13 Fe1 C15 C14 145.0(2) . . . . ?
C16 Fe1 C15 C14 -118.3(3) . . . . ?
C12 Fe1 C15 C14 100.9(3) . . . . ?
C17 Fe1 C15 C14 -81.6(3) . . . . ?
C16 C17 C18 C14 0.7(4) . . . . ?
Fe1 C17 C18 C14 -59.1(3) . . . . ?
C16 C17 C18 Fe1 59.8(3) . . . . ?
C10 Fe1 C18 C14 -138.7(2) . . . . ?
C15 Fe1 C18 C14 38.1(3) . . . . ?
C9 Fe1 C18 C14 -178.0(2) . . . . ?
C11 Fe1 C18 C14 -94.8(3) . . . . ?
C13 Fe1 C18 C14 148(3) . . . . ?
C16 Fe1 C18 C14 81.7(3) . . . . ?
C12 Fe1 C18 C14 -58.4(4) . . . . ?
C17 Fe1 C18 C14 119.6(4) . . . . ?
C10 Fe1 C18 C17 101.8(3) . . . . ?
C14 Fe1 C18 C17 -119.6(4) . . . . ?
C15 Fe1 C18 C17 -81.4(3) . . . . ?
C9 Fe1 C18 C17 62.5(3) . . . . ?
C11 Fe1 C18 C17 145.7(2) . . . . ?
C13 Fe1 C18 C17 28(3) . . . . ?
C16 Fe1 C18 C17 -37.8(2) . . . . ?
C12 Fe1 C18 C17 -177.9(3) . . . . ?
C17 C18 C14 C15 -0.3(4) . . . . ?
Fe1 C18 C14 C15 -59.7(3) . . . . ?
C17 C18 C14 Fe1 59.5(3) . . . . ?
C16 C15 C14 C18 -0.3(4) . . . . ?
Fe1 C15 C14 C18 60.0(3) . . . . ?
C16 C15 C14 Fe1 -60.3(3) . . . . ?
C10 Fe1 C14 C18 63.1(3) . . . . ?
C15 Fe1 C14 C18 -118.7(3) . . . . ?
C9 Fe1 C14 C18 26(3) . . . . ?
C11 Fe1 C14 C18 101.8(3) . . . . ?
C13 Fe1 C14 C18 -177.6(3) . . . . ?
C16 Fe1 C14 C18 -80.8(3) . . . . ?
C12 Fe1 C14 C18 145.1(2) . . . . ?
C17 Fe1 C14 C18 -37.5(3) . . . . ?
C10 Fe1 C14 C15 -178.3(2) . . . . ?
C9 Fe1 C14 C15 145(3) . . . . ?
C18 Fe1 C14 C15 118.7(3) . . . . ?
C11 Fe1 C14 C15 -139.5(2) . . . . ?
C13 Fe1 C14 C15 -58.9(3) . . . . ?
C16 Fe1 C14 C15 37.9(2) . . . . ?
C12 Fe1 C14 C15 -96.2(2) . . . . ?
C17 Fe1 C14 C15 81.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1049833'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Fe2 N O, B F4'
_chemical_formula_sum            'C28 H28 B F4 Fe2 N O'
_chemical_formula_weight         593.02

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   15.2280(8)
_cell_length_b                   14.2504(8)
_cell_length_c                   11.8362(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2650(10)
_cell_angle_gamma                90.00
_cell_volume                     2409.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.44

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_T_max  0.7116
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22825
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4739
_reflns_number_gt                4128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'

_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)+(0.0500P)²+3.5000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4739
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Fe2 Fe -0.29740(2) 0.62085(2) -0.01717(3) 0.01760(11) Uani 1 1 d . . .
Fe1 Fe 0.36497(2) 0.63406(2) 0.55146(3) 0.01596(11) Uani 1 1 d . . .
O1 O -0.02317(12) 0.63907(12) 0.45633(16) 0.0210(4) Uani 1 1 d . . .
C13 C 0.31622(18) 0.50170(18) 0.5039(3) 0.0248(6) Uani 1 1 d . . .
H13A H 0.2958 0.4748 0.4207 0.030 Uiso 1 1 calc R . .
N1 N 0.01590(15) 0.39570(15) 0.3046(2) 0.0206(4) Uani 1 1 d . . .
C23 C -0.33559(17) 0.61773(17) 0.1318(2) 0.0195(5) Uani 1 1 d . . .
H23A H -0.3414 0.6736 0.1798 0.023 Uiso 1 1 calc R . .
C20 C -0.27514(17) 0.49145(17) 0.0603(2) 0.0190(5) Uani 1 1 d . . .
H20A H -0.2315 0.4426 0.0497 0.023 Uiso 1 1 calc R . .
C19 C -0.25203(16) 0.56318(16) 0.1523(2) 0.0156(5) Uani 1 1 d . . .
C21 C -0.37061(17) 0.50205(17) -0.0117(2) 0.0194(5) Uani 1 1 d . . .
H21A H -0.4057 0.4622 -0.0825 0.023 Uiso 1 1 calc R . .
C5 C -0.08353(16) 0.53784(16) 0.2881(2) 0.0152(5) Uani 1 1 d . . .
C10 C 0.31694(18) 0.57841(19) 0.6764(2) 0.0237(5) Uani 1 1 d . . .
H10A H 0.2966 0.6148 0.7353 0.028 Uiso 1 1 calc R . .
C28 C -0.3320(2) 0.6555(2) -0.1939(3) 0.0376(5) Uani 1 1 d . . .
H28A H -0.3821 0.6244 -0.2619 0.045 Uiso 1 1 calc R . .
C4 C -0.06746(16) 0.45012(17) 0.2272(2) 0.0178(5) Uani 1 1 d . . .
H4A H -0.1238 0.4098 0.2068 0.021 Uiso 1 1 calc R . .
H4B H -0.0582 0.4674 0.1511 0.021 Uiso 1 1 calc R . .
C9 C 0.25750(17) 0.55050(17) 0.5572(2) 0.0193(5) Uani 1 1 d . . .
C12 C 0.40864(19) 0.49815(19) 0.5906(3) 0.0301(6) Uani 1 1 d . . .
H12A H 0.4644 0.4691 0.5782 0.036 Uiso 1 1 calc R . .
C11 C 0.40863(19) 0.5448(2) 0.6963(3) 0.0286(6) Uani 1 1 d . . .
H11A H 0.4643 0.5543 0.7711 0.034 Uiso 1 1 calc R . .
C3 C 0.10054(17) 0.45715(18) 0.3450(2) 0.0232(5) Uani 1 1 d . . .
H3A H 0.1128 0.4817 0.2736 0.028 Uiso 1 1 calc R . .
H3B H 0.1555 0.4196 0.3930 0.028 Uiso 1 1 calc R . .
C15 C 0.43976(19) 0.75571(18) 0.5986(3) 0.0264(6) Uani 1 1 d . . .
H15A H 0.4837 0.7721 0.6809 0.032 Uiso 1 1 calc R . .
C8 C -0.16573(16) 0.58438(16) 0.2496(2) 0.0158(5) Uani 1 1 d . . .
H8A H -0.1672 0.6399 0.2932 0.019 Uiso 1 1 calc R . .
C2 C 0.08778(16) 0.53786(16) 0.4195(2) 0.0170(5) Uani 1 1 d . . .
C17 C 0.3062(2) 0.7401(2) 0.4331(3) 0.0307(6) Uani 1 1 d . . .
H17A H 0.2395 0.7436 0.3779 0.037 Uiso 1 1 calc R . .
C6 C 0.15952(16) 0.57725(17) 0.5096(2) 0.0170(5) Uani 1 1 d . . .
H6A H 0.1432 0.6301 0.5471 0.020 Uiso 1 1 calc R . .
C1 C -0.00714(17) 0.57716(16) 0.3924(2) 0.0168(5) Uani 1 1 d . . .
C16 C 0.34215(19) 0.77527(18) 0.5526(3) 0.0270(6) Uani 1 1 d . . .
H16A H 0.3055 0.8080 0.5964 0.032 Uiso 1 1 calc R . .
C26 C -0.1897(2) 0.6894(2) -0.0485(3) 0.0364(5) Uani 1 1 d . . .
H26A H -0.1221 0.6892 0.0035 0.044 Uiso 1 1 calc R . .
C14 C 0.4638(2) 0.7086(2) 0.5081(3) 0.0316(6) Uani 1 1 d . . .
H14A H 0.5277 0.6859 0.5153 0.038 Uiso 1 1 calc R . .
C7 C 0.03247(18) 0.31192(18) 0.2381(2) 0.0240(5) Uani 1 1 d . . .
H7A H 0.0871 0.2772 0.2900 0.036 Uiso 1 1 calc R . .
H7B H 0.0438 0.3327 0.1654 0.036 Uiso 1 1 calc R . .
H7C H -0.0227 0.2711 0.2154 0.036 Uiso 1 1 calc R . .
C27 C -0.2368(2) 0.6244(2) -0.1445(3) 0.0364(5) Uani 1 1 d . . .
H27A H -0.2079 0.5706 -0.1731 0.044 Uiso 1 1 calc R . .
C22 C -0.40790(17) 0.57978(18) 0.0320(2) 0.0206(5) Uani 1 1 d . . .
H22A H -0.4735 0.6040 -0.0025 0.025 Uiso 1 1 calc R . .
C25 C -0.2593(2) 0.7544(2) -0.0453(3) 0.0411(8) Uani 1 1 d . . .
H25A H -0.2486 0.8068 0.0142 0.049 Uiso 1 1 calc R . .
C24 C -0.3452(2) 0.7328(2) -0.1312(3) 0.0376(5) Uani 1 1 d . . .
H24A H -0.4053 0.7675 -0.1461 0.045 Uiso 1 1 calc R . .
C18 C 0.3815(2) 0.6992(2) 0.4058(3) 0.0357(7) Uani 1 1 d . . .
H18A H 0.3770 0.6684 0.3281 0.043 Uiso 1 1 calc R . .
F4 F 0.03450(13) 0.61843(14) 0.1188(2) 0.0502(5) Uani 1 1 d . . .
F3 F 0.12812(12) 0.74658(12) 0.17723(14) 0.0336(4) Uani 1 1 d . . .
F2 F 0.12796(12) 0.66370(13) 0.01395(15) 0.0369(4) Uani 1 1 d . . .
F1 F 0.19247(12) 0.60050(12) 0.19987(16) 0.0380(4) Uani 1 1 d . . .
B1 B 0.1199(2) 0.6564(2) 0.1264(3) 0.0252(6) Uani 1 1 d . . .
H1 H 0.007(2) 0.377(2) 0.380(3) 0.032(9) 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
Fe2 C27 2.022(3) . ?
Fe2 C28 2.034(3) . ?
Fe2 C20 2.035(2) . ?
Fe2 C23 2.039(2) . ?
Fe2 C21 2.040(2) . ?
Fe2 C22 2.047(2) . ?
Fe2 C26 2.050(3) . ?
Fe2 C25 2.050(3) . ?
Fe2 C19 2.053(2) . ?
Fe2 C24 2.054(3) . ?
Fe1 C10 2.024(3) . ?
Fe1 C13 2.034(3) . ?
Fe1 C15 2.043(3) . ?
Fe1 C16 2.043(3) . ?
Fe1 C9 2.044(2) . ?
Fe1 C17 2.045(3) . ?
Fe1 C12 2.048(3) . ?
Fe1 C14 2.048(3) . ?
Fe1 C18 2.049(3) . ?
Fe1 C11 2.052(3) . ?
O1 C1 1.240(3) . ?
C13 C12 1.427(4) . ?
C13 C9 1.440(4) . ?
C13 H13A 1.0000 . ?
N1 C3 1.493(3) . ?
N1 C4 1.499(3) . ?
N1 C7 1.499(3) . ?
N1 H1 0.98(3) . ?
C23 C22 1.414(4) . ?
C23 C19 1.438(3) . ?
C23 H23A 1.0000 . ?
C20 C21 1.416(3) . ?
C20 C19 1.445(3) . ?
C20 H20A 1.0000 . ?
C19 C8 1.448(3) . ?
C21 C22 1.421(4) . ?
C21 H21A 1.0000 . ?
C5 C8 1.349(3) . ?
C5 C1 1.483(3) . ?
C5 C4 1.505(3) . ?
C10 C11 1.416(4) . ?
C10 C9 1.443(3) . ?
C10 H10A 1.0000 . ?
C28 C24 1.382(5) . ?
C28 C27 1.433(5) . ?
C28 H28A 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C6 1.451(3) . ?
C12 C11 1.417(4) . ?
C12 H12A 1.0000 . ?
C11 H11A 1.0000 . ?
C3 C2 1.502(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C15 C14 1.415(4) . ?
C15 C16 1.422(4) . ?
C15 H15A 1.0000 . ?
C8 H8A 0.9500 . ?
C2 C6 1.356(3) . ?
C2 C1 1.478(3) . ?
C17 C16 1.419(4) . ?
C17 C18 1.420(5) . ?
C17 H17A 1.0000 . ?
C6 H6A 0.9500 . ?
C16 H16A 1.0000 . ?
C26 C25 1.418(5) . ?
C26 C27 1.448(5) . ?
C26 H26A 1.0000 . ?
C14 C18 1.416(4) . ?
C14 H14A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C27 H27A 1.0000 . ?
C22 H22A 1.0000 . ?
C25 C24 1.385(5) . ?
C25 H25A 1.0000 . ?
C24 H24A 1.0000 . ?
C18 H18A 1.0000 . ?
F4 B1 1.383(4) . ?
F3 B1 1.406(4) . ?
F2 B1 1.382(4) . ?
F1 B1 1.395(3) . ?

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
C27 Fe2 C28 41.38(13) . . ?
C27 Fe2 C20 108.12(12) . . ?
C28 Fe2 C20 128.83(12) . . ?
C27 Fe2 C23 170.15(12) . . ?
C28 Fe2 C23 147.66(12) . . ?
C20 Fe2 C23 69.12(10) . . ?
C27 Fe2 C21 116.12(12) . . ?
C28 Fe2 C21 106.53(12) . . ?
C20 Fe2 C21 40.65(10) . . ?
C23 Fe2 C21 68.40(10) . . ?
C27 Fe2 C22 148.36(12) . . ?
C28 Fe2 C22 114.60(12) . . ?
C20 Fe2 C22 68.77(10) . . ?
C23 Fe2 C22 40.49(10) . . ?
C21 Fe2 C22 40.69(10) . . ?
C27 Fe2 C26 41.65(12) . . ?
C28 Fe2 C26 68.69(13) . . ?
C20 Fe2 C26 119.65(12) . . ?
C23 Fe2 C26 130.72(12) . . ?
C21 Fe2 C26 151.80(12) . . ?
C22 Fe2 C26 167.28(12) . . ?
C27 Fe2 C25 68.14(14) . . ?
C28 Fe2 C25 66.08(14) . . ?
C20 Fe2 C25 154.44(12) . . ?
C23 Fe2 C25 110.00(13) . . ?
C21 Fe2 C25 164.53(12) . . ?
C22 Fe2 C25 128.18(12) . . ?
C26 Fe2 C25 40.47(13) . . ?
C27 Fe2 C19 130.70(12) . . ?
C28 Fe2 C19 169.08(12) . . ?
C20 Fe2 C19 41.41(9) . . ?
C23 Fe2 C19 41.14(9) . . ?
C21 Fe2 C19 68.87(10) . . ?
C22 Fe2 C19 68.87(10) . . ?
C26 Fe2 C19 110.36(12) . . ?
C25 Fe2 C19 120.79(12) . . ?
C27 Fe2 C24 68.89(13) . . ?
C28 Fe2 C24 39.51(13) . . ?
C20 Fe2 C24 165.03(11) . . ?
C23 Fe2 C24 116.29(12) . . ?
C21 Fe2 C24 126.32(12) . . ?
C22 Fe2 C24 105.65(12) . . ?
C26 Fe2 C24 68.56(13) . . ?
C25 Fe2 C24 39.44(13) . . ?
C19 Fe2 C24 151.15(11) . . ?
C10 Fe1 C13 69.49(11) . . ?
C10 Fe1 C15 116.18(11) . . ?
C13 Fe1 C15 167.98(11) . . ?
C10 Fe1 C16 106.02(12) . . ?
C13 Fe1 C16 150.31(11) . . ?
C15 Fe1 C16 40.74(11) . . ?
C10 Fe1 C9 41.55(10) . . ?
C13 Fe1 C9 41.35(10) . . ?
C15 Fe1 C9 149.58(11) . . ?
C16 Fe1 C9 115.71(11) . . ?
C10 Fe1 C17 127.36(12) . . ?
C13 Fe1 C17 117.69(11) . . ?
C15 Fe1 C17 68.29(11) . . ?
C16 Fe1 C17 40.63(12) . . ?
C9 Fe1 C17 106.73(11) . . ?
C10 Fe1 C12 68.62(12) . . ?
C13 Fe1 C12 40.93(11) . . ?
C15 Fe1 C12 129.35(11) . . ?
C16 Fe1 C12 166.57(12) . . ?
C9 Fe1 C12 69.06(10) . . ?
C17 Fe1 C12 152.25(13) . . ?
C10 Fe1 C14 150.35(12) . . ?
C13 Fe1 C14 129.88(12) . . ?
C15 Fe1 C14 40.49(12) . . ?
C16 Fe1 C14 68.41(12) . . ?
C9 Fe1 C14 167.72(12) . . ?
C17 Fe1 C14 68.30(12) . . ?
C12 Fe1 C14 109.76(11) . . ?
C10 Fe1 C18 166.58(12) . . ?
C13 Fe1 C18 109.06(12) . . ?
C15 Fe1 C18 68.03(12) . . ?
C16 Fe1 C18 68.27(12) . . ?
C9 Fe1 C18 128.68(12) . . ?
C17 Fe1 C18 40.60(13) . . ?
C12 Fe1 C18 119.60(13) . . ?
C14 Fe1 C18 40.44(13) . . ?
C10 Fe1 C11 40.66(11) . . ?
C13 Fe1 C11 68.80(12) . . ?
C15 Fe1 C11 108.00(11) . . ?
C16 Fe1 C11 127.72(12) . . ?
C9 Fe1 C11 69.07(10) . . ?
C17 Fe1 C11 165.73(13) . . ?
C12 Fe1 C11 40.44(12) . . ?
C14 Fe1 C11 118.51(11) . . ?
C18 Fe1 C11 152.29(13) . . ?
C12 C13 C9 108.0(2) . . ?
C12 C13 Fe1 70.08(15) . . ?
C9 C13 Fe1 69.70(14) . . ?
C12 C13 H13A 126.0 . . ?
C9 C13 H13A 126.0 . . ?
Fe1 C13 H13A 126.0 . . ?
C3 N1 C4 110.27(19) . . ?
C3 N1 C7 110.6(2) . . ?
C4 N1 C7 110.59(19) . . ?
C3 N1 H1 104.3(19) . . ?
C4 N1 H1 109.5(19) . . ?
C7 N1 H1 111.4(18) . . ?
C22 C23 C19 108.8(2) . . ?
C22 C23 Fe2 70.05(14) . . ?
C19 C23 Fe2 69.94(14) . . ?
C22 C23 H23A 125.6 . . ?
C19 C23 H23A 125.6 . . ?
Fe2 C23 H23A 125.6 . . ?
C21 C20 C19 108.0(2) . . ?
C21 C20 Fe2 69.89(14) . . ?
C19 C20 Fe2 69.98(13) . . ?
C21 C20 H20A 126.0 . . ?
C19 C20 H20A 126.0 . . ?
Fe2 C20 H20A 126.0 . . ?
C23 C19 C20 106.6(2) . . ?
C23 C19 C8 121.9(2) . . ?
C20 C19 C8 131.6(2) . . ?
C23 C19 Fe2 68.92(13) . . ?
C20 C19 Fe2 68.62(13) . . ?
C8 C19 Fe2 126.80(16) . . ?
C20 C21 C22 108.7(2) . . ?
C20 C21 Fe2 69.46(14) . . ?
C22 C21 Fe2 69.91(14) . . ?
C20 C21 H21A 125.6 . . ?
C22 C21 H21A 125.6 . . ?
Fe2 C21 H21A 125.6 . . ?
C8 C5 C1 117.7(2) . . ?
C8 C5 C4 122.2(2) . . ?
C1 C5 C4 120.2(2) . . ?
C11 C10 C9 108.6(2) . . ?
C11 C10 Fe1 70.71(15) . . ?
C9 C10 Fe1 69.95(14) . . ?
C11 C10 H10A 125.7 . . ?
C9 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.7 . . ?
C24 C28 C27 110.0(3) . . ?
C24 C28 Fe2 71.04(18) . . ?
C27 C28 Fe2 68.89(17) . . ?
C24 C28 H28A 125.0 . . ?
C27 C28 H28A 125.0 . . ?
Fe2 C28 H28A 125.0 . . ?
N1 C4 C5 112.36(19) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C13 C9 C10 106.7(2) . . ?
C13 C9 C6 131.9(2) . . ?
C10 C9 C6 121.3(2) . . ?
C13 C9 Fe1 68.95(14) . . ?
C10 C9 Fe1 68.50(14) . . ?
C6 C9 Fe1 124.16(17) . . ?
C11 C12 C13 108.5(2) . . ?
C11 C12 Fe1 69.91(15) . . ?
C13 C12 Fe1 69.00(15) . . ?
C11 C12 H12A 125.7 . . ?
C13 C12 H12A 125.7 . . ?
Fe1 C12 H12A 125.7 . . ?
C12 C11 C10 108.2(2) . . ?
C12 C11 Fe1 69.64(15) . . ?
C10 C11 Fe1 68.63(14) . . ?
C12 C11 H11A 125.9 . . ?
C10 C11 H11A 125.9 . . ?
Fe1 C11 H11A 125.9 . . ?
N1 C3 C2 111.3(2) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C14 C15 C16 108.3(3) . . ?
C14 C15 Fe1 69.94(15) . . ?
C16 C15 Fe1 69.63(15) . . ?
C14 C15 H15A 125.9 . . ?
C16 C15 H15A 125.9 . . ?
Fe1 C15 H15A 125.9 . . ?
C5 C8 C19 130.3(2) . . ?
C5 C8 H8A 114.9 . . ?
C19 C8 H8A 114.9 . . ?
C6 C2 C1 118.3(2) . . ?
C6 C2 C3 123.1(2) . . ?
C1 C2 C3 118.6(2) . . ?
C16 C17 C18 107.9(3) . . ?
C16 C17 Fe1 69.61(15) . . ?
C18 C17 Fe1 69.85(16) . . ?
C16 C17 H17A 126.0 . . ?
C18 C17 H17A 126.0 . . ?
Fe1 C17 H17A 126.0 . . ?
C2 C6 C9 129.5(2) . . ?
C2 C6 H6A 115.2 . . ?
C9 C6 H6A 115.2 . . ?
O1 C1 C2 121.5(2) . . ?
O1 C1 C5 120.9(2) . . ?
C2 C1 C5 117.6(2) . . ?
C17 C16 C15 107.7(3) . . ?
C17 C16 Fe1 69.76(15) . . ?
C15 C16 Fe1 69.63(15) . . ?
C17 C16 H16A 126.1 . . ?
C15 C16 H16A 126.1 . . ?
Fe1 C16 H16A 126.1 . . ?
C25 C26 C27 105.5(3) . . ?
C25 C26 Fe2 69.75(17) . . ?
C27 C26 Fe2 68.15(17) . . ?
C25 C26 H26A 127.3 . . ?
C27 C26 H26A 127.3 . . ?
Fe2 C26 H26A 127.3 . . ?
C15 C14 C18 107.9(3) . . ?
C15 C14 Fe1 69.58(15) . . ?
C18 C14 Fe1 69.82(16) . . ?
C15 C14 H14A 126.1 . . ?
C18 C14 H14A 126.1 . . ?
Fe1 C14 H14A 126.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C28 C27 C26 106.2(3) . . ?
C28 C27 Fe2 69.73(17) . . ?
C26 C27 Fe2 70.19(17) . . ?
C28 C27 H27A 126.9 . . ?
C26 C27 H27A 126.9 . . ?
Fe2 C27 H27A 126.9 . . ?
C23 C22 C21 108.0(2) . . ?
C23 C22 Fe2 69.46(14) . . ?
C21 C22 Fe2 69.40(14) . . ?
C23 C22 H22A 126.0 . . ?
C21 C22 H22A 126.0 . . ?
Fe2 C22 H22A 126.0 . . ?
C24 C25 C26 111.1(3) . . ?
C24 C25 Fe2 70.44(18) . . ?
C26 C25 Fe2 69.78(17) . . ?
C24 C25 H25A 124.4 . . ?
C26 C25 H25A 124.4 . . ?
Fe2 C25 H25A 124.4 . . ?
C25 C24 C28 107.2(3) . . ?
C25 C24 Fe2 70.11(17) . . ?
C28 C24 Fe2 69.45(18) . . ?
C25 C24 H24A 126.4 . . ?
C28 C24 H24A 126.4 . . ?
Fe2 C24 H24A 126.4 . . ?
C14 C18 C17 108.2(3) . . ?
C14 C18 Fe1 69.74(16) . . ?
C17 C18 Fe1 69.56(16) . . ?
C14 C18 H18A 125.9 . . ?
C17 C18 H18A 125.9 . . ?
Fe1 C18 H18A 125.9 . . ?
F2 B1 F4 111.2(2) . . ?
F2 B1 F1 109.2(2) . . ?
F4 B1 F1 110.0(2) . . ?
F2 B1 F3 108.6(2) . . ?
F4 B1 F3 109.1(2) . . ?
F1 B1 F3 108.7(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
C10 Fe1 C13 C12 -80.64(18) . . . . ?
C15 Fe1 C13 C12 39.7(6) . . . . ?
C16 Fe1 C13 C12 -167.1(2) . . . . ?
C9 Fe1 C13 C12 -119.0(2) . . . . ?
C17 Fe1 C13 C12 156.99(18) . . . . ?
C14 Fe1 C13 C12 73.1(2) . . . . ?
C18 Fe1 C13 C12 113.54(19) . . . . ?
C11 Fe1 C13 C12 -36.99(17) . . . . ?
C10 Fe1 C13 C9 38.35(15) . . . . ?
C15 Fe1 C13 C9 158.7(5) . . . . ?
C16 Fe1 C13 C9 -48.1(3) . . . . ?
C17 Fe1 C13 C9 -84.02(18) . . . . ?
C12 Fe1 C13 C9 119.0(2) . . . . ?
C14 Fe1 C13 C9 -167.95(16) . . . . ?
C18 Fe1 C13 C9 -127.47(17) . . . . ?
C11 Fe1 C13 C9 81.99(16) . . . . ?
C28 Fe2 C23 C22 49.3(3) . . . . ?
C20 Fe2 C23 C22 -81.37(16) . . . . ?
C21 Fe2 C23 C22 -37.61(15) . . . . ?
C26 Fe2 C23 C22 166.91(17) . . . . ?
C25 Fe2 C23 C22 125.92(17) . . . . ?
C19 Fe2 C23 C22 -119.8(2) . . . . ?
C24 Fe2 C23 C22 83.39(18) . . . . ?
C28 Fe2 C23 C19 169.1(2) . . . . ?
C20 Fe2 C23 C19 38.42(13) . . . . ?
C21 Fe2 C23 C19 82.18(15) . . . . ?
C22 Fe2 C23 C19 119.8(2) . . . . ?
C26 Fe2 C23 C19 -73.30(19) . . . . ?
C25 Fe2 C23 C19 -114.29(16) . . . . ?
C24 Fe2 C23 C19 -156.82(15) . . . . ?
C27 Fe2 C20 C21 -109.27(17) . . . . ?
C28 Fe2 C20 C21 -67.9(2) . . . . ?
C23 Fe2 C20 C21 80.76(16) . . . . ?
C22 Fe2 C20 C21 37.23(15) . . . . ?
C26 Fe2 C20 C21 -153.35(16) . . . . ?
C25 Fe2 C20 C21 173.7(3) . . . . ?
C19 Fe2 C20 C21 118.9(2) . . . . ?
C24 Fe2 C20 C21 -33.4(5) . . . . ?
C27 Fe2 C20 C19 131.78(15) . . . . ?
C28 Fe2 C20 C19 173.18(16) . . . . ?
C23 Fe2 C20 C19 -38.19(14) . . . . ?
C21 Fe2 C20 C19 -118.9(2) . . . . ?
C22 Fe2 C20 C19 -81.71(15) . . . . ?
C26 Fe2 C20 C19 87.70(17) . . . . ?
C25 Fe2 C20 C19 54.7(3) . . . . ?
C24 Fe2 C20 C19 -152.3(4) . . . . ?
C22 C23 C19 C20 1.0(3) . . . . ?
Fe2 C23 C19 C20 -58.52(16) . . . . ?
C22 C23 C19 C8 -179.4(2) . . . . ?
Fe2 C23 C19 C8 121.1(2) . . . . ?
C22 C23 C19 Fe2 59.49(17) . . . . ?
C21 C20 C19 C23 -1.1(3) . . . . ?
Fe2 C20 C19 C23 58.71(16) . . . . ?
C21 C20 C19 C8 179.4(2) . . . . ?
Fe2 C20 C19 C8 -120.8(3) . . . . ?
C21 C20 C19 Fe2 -59.77(17) . . . . ?
C27 Fe2 C19 C23 172.20(16) . . . . ?
C28 Fe2 C19 C23 -147.8(6) . . . . ?
C20 Fe2 C19 C23 -118.6(2) . . . . ?
C21 Fe2 C19 C23 -80.93(15) . . . . ?
C22 Fe2 C19 C23 -37.16(14) . . . . ?
C26 Fe2 C19 C23 129.25(16) . . . . ?
C25 Fe2 C19 C23 85.59(18) . . . . ?
C24 Fe2 C19 C23 47.0(3) . . . . ?
C27 Fe2 C19 C20 -69.19(19) . . . . ?
C28 Fe2 C19 C20 -29.2(7) . . . . ?
C23 Fe2 C19 C20 118.6(2) . . . . ?
C21 Fe2 C19 C20 37.68(14) . . . . ?
C22 Fe2 C19 C20 81.45(15) . . . . ?
C26 Fe2 C19 C20 -112.14(16) . . . . ?
C25 Fe2 C19 C20 -155.80(16) . . . . ?
C24 Fe2 C19 C20 165.6(2) . . . . ?
C27 Fe2 C19 C8 57.5(3) . . . . ?
C28 Fe2 C19 C8 97.5(6) . . . . ?
C20 Fe2 C19 C8 126.7(3) . . . . ?
C23 Fe2 C19 C8 -114.7(3) . . . . ?
C21 Fe2 C19 C8 164.4(2) . . . . ?
C22 Fe2 C19 C8 -151.9(2) . . . . ?
C26 Fe2 C19 C8 14.5(2) . . . . ?
C25 Fe2 C19 C8 -29.1(3) . . . . ?
C24 Fe2 C19 C8 -67.7(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
Fe2 C20 C21 C22 -59.06(17) . . . . ?
C19 C20 C21 Fe2 59.83(16) . . . . ?
C27 Fe2 C21 C20 87.75(18) . . . . ?
C28 Fe2 C21 C20 131.18(16) . . . . ?
C23 Fe2 C21 C20 -82.68(16) . . . . ?
C22 Fe2 C21 C20 -120.1(2) . . . . ?
C26 Fe2 C21 C20 55.6(3) . . . . ?
C25 Fe2 C21 C20 -169.7(4) . . . . ?
C19 Fe2 C21 C20 -38.35(14) . . . . ?
C24 Fe2 C21 C20 169.85(16) . . . . ?
C27 Fe2 C21 C22 -152.14(16) . . . . ?
C28 Fe2 C21 C22 -108.71(17) . . . . ?
C20 Fe2 C21 C22 120.1(2) . . . . ?
C23 Fe2 C21 C22 37.43(15) . . . . ?
C26 Fe2 C21 C22 175.7(2) . . . . ?
C25 Fe2 C21 C22 -49.6(5) . . . . ?
C19 Fe2 C21 C22 81.76(15) . . . . ?
C24 Fe2 C21 C22 -70.0(2) . . . . ?
C13 Fe1 C10 C11 80.97(18) . . . . ?
C15 Fe1 C10 C11 -87.48(19) . . . . ?
C16 Fe1 C10 C11 -129.98(17) . . . . ?
C9 Fe1 C10 C11 119.1(2) . . . . ?
C17 Fe1 C10 C11 -169.25(17) . . . . ?
C12 Fe1 C10 C11 37.01(17) . . . . ?
C14 Fe1 C10 C11 -55.6(3) . . . . ?
C18 Fe1 C10 C11 167.2(5) . . . . ?
C13 Fe1 C10 C9 -38.17(15) . . . . ?
C15 Fe1 C10 C9 153.39(15) . . . . ?
C16 Fe1 C10 C9 110.88(16) . . . . ?
C17 Fe1 C10 C9 71.6(2) . . . . ?
C12 Fe1 C10 C9 -82.12(17) . . . . ?
C14 Fe1 C10 C9 -174.8(2) . . . . ?
C18 Fe1 C10 C9 48.0(6) . . . . ?
C11 Fe1 C10 C9 -119.1(2) . . . . ?
C27 Fe2 C28 C24 -121.3(3) . . . . ?
C20 Fe2 C28 C24 166.70(18) . . . . ?
C23 Fe2 C28 C24 52.1(3) . . . . ?
C21 Fe2 C28 C24 127.7(2) . . . . ?
C22 Fe2 C28 C24 84.9(2) . . . . ?
C26 Fe2 C28 C24 -81.7(2) . . . . ?
C25 Fe2 C28 C24 -37.8(2) . . . . ?
C19 Fe2 C28 C24 -168.8(5) . . . . ?
C20 Fe2 C28 C27 -72.0(2) . . . . ?
C23 Fe2 C28 C27 173.5(2) . . . . ?
C21 Fe2 C28 C27 -110.97(19) . . . . ?
C22 Fe2 C28 C27 -153.75(18) . . . . ?
C26 Fe2 C28 C27 39.61(19) . . . . ?
C25 Fe2 C28 C27 83.5(2) . . . . ?
C19 Fe2 C28 C27 -47.5(7) . . . . ?
C24 Fe2 C28 C27 121.3(3) . . . . ?
C3 N1 C4 C5 -54.3(3) . . . . ?
C7 N1 C4 C5 -176.9(2) . . . . ?
C8 C5 C4 N1 -163.0(2) . . . . ?
C1 C5 C4 N1 18.3(3) . . . . ?
C12 C13 C9 C10 1.5(3) . . . . ?
Fe1 C13 C9 C10 -58.31(17) . . . . ?
C12 C13 C9 C6 177.4(2) . . . . ?
Fe1 C13 C9 C6 117.6(3) . . . . ?
C12 C13 C9 Fe1 59.85(18) . . . . ?
C11 C10 C9 C13 -1.8(3) . . . . ?
Fe1 C10 C9 C13 58.59(17) . . . . ?
C11 C10 C9 C6 -178.2(2) . . . . ?
Fe1 C10 C9 C6 -117.8(2) . . . . ?
C11 C10 C9 Fe1 -60.42(17) . . . . ?
C10 Fe1 C9 C13 -118.8(2) . . . . ?
C15 Fe1 C9 C13 -171.4(2) . . . . ?
C16 Fe1 C9 C13 155.84(16) . . . . ?
C17 Fe1 C9 C13 113.13(17) . . . . ?
C12 Fe1 C9 C13 -37.85(17) . . . . ?
C14 Fe1 C9 C13 48.9(6) . . . . ?
C18 Fe1 C9 C13 73.9(2) . . . . ?
C11 Fe1 C9 C13 -81.29(17) . . . . ?
C13 Fe1 C9 C10 118.8(2) . . . . ?
C15 Fe1 C9 C10 -52.6(3) . . . . ?
C16 Fe1 C9 C10 -85.33(18) . . . . ?
C17 Fe1 C9 C10 -128.04(17) . . . . ?
C12 Fe1 C9 C10 80.99(17) . . . . ?
C14 Fe1 C9 C10 167.7(5) . . . . ?
C18 Fe1 C9 C10 -167.23(17) . . . . ?
C11 Fe1 C9 C10 37.54(17) . . . . ?
C10 Fe1 C9 C6 114.0(3) . . . . ?
C13 Fe1 C9 C6 -127.1(3) . . . . ?
C15 Fe1 C9 C6 61.5(3) . . . . ?
C16 Fe1 C9 C6 28.7(2) . . . . ?
C17 Fe1 C9 C6 -14.0(2) . . . . ?
C12 Fe1 C9 C6 -165.0(2) . . . . ?
C14 Fe1 C9 C6 -78.2(6) . . . . ?
C18 Fe1 C9 C6 -53.2(3) . . . . ?
C11 Fe1 C9 C6 151.6(2) . . . . ?
C9 C13 C12 C11 -0.7(3) . . . . ?
Fe1 C13 C12 C11 58.92(18) . . . . ?
C9 C13 C12 Fe1 -59.62(17) . . . . ?
C10 Fe1 C12 C11 -37.20(15) . . . . ?
C13 Fe1 C12 C11 -120.1(2) . . . . ?
C15 Fe1 C12 C11 69.8(2) . . . . ?
C16 Fe1 C12 C11 31.5(5) . . . . ?
C9 Fe1 C12 C11 -81.91(16) . . . . ?
C17 Fe1 C12 C11 -168.2(2) . . . . ?
C14 Fe1 C12 C11 111.12(17) . . . . ?
C18 Fe1 C12 C11 154.57(17) . . . . ?
C10 Fe1 C12 C13 82.94(18) . . . . ?
C15 Fe1 C12 C13 -170.10(16) . . . . ?
C16 Fe1 C12 C13 151.6(4) . . . . ?
C9 Fe1 C12 C13 38.23(16) . . . . ?
C17 Fe1 C12 C13 -48.0(3) . . . . ?
C14 Fe1 C12 C13 -128.74(18) . . . . ?
C18 Fe1 C12 C13 -85.3(2) . . . . ?
C11 Fe1 C12 C13 120.1(2) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
Fe1 C12 C11 C10 57.91(18) . . . . ?
C13 C12 C11 Fe1 -58.35(18) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
Fe1 C10 C11 C12 -58.53(18) . . . . ?
C9 C10 C11 Fe1 59.95(17) . . . . ?
C10 Fe1 C11 C12 120.2(2) . . . . ?
C13 Fe1 C11 C12 37.42(16) . . . . ?
C15 Fe1 C11 C12 -130.28(16) . . . . ?
C16 Fe1 C11 C12 -171.18(16) . . . . ?
C9 Fe1 C11 C12 81.88(17) . . . . ?
C17 Fe1 C11 C12 157.2(4) . . . . ?
C14 Fe1 C11 C12 -87.47(18) . . . . ?
C18 Fe1 C11 C12 -53.4(3) . . . . ?
C13 Fe1 C11 C10 -82.80(17) . . . . ?
C15 Fe1 C11 C10 109.50(17) . . . . ?
C16 Fe1 C11 C10 68.6(2) . . . . ?
C9 Fe1 C11 C10 -38.34(16) . . . . ?
C17 Fe1 C11 C10 37.0(5) . . . . ?
C12 Fe1 C11 C10 -120.2(2) . . . . ?
C14 Fe1 C11 C10 152.31(17) . . . . ?
C18 Fe1 C11 C10 -173.6(2) . . . . ?
C4 N1 C3 C2 61.5(3) . . . . ?
C7 N1 C3 C2 -175.9(2) . . . . ?
C10 Fe1 C15 C14 156.29(17) . . . . ?
C13 Fe1 C15 C14 40.6(6) . . . . ?
C16 Fe1 C15 C14 -119.4(2) . . . . ?
C9 Fe1 C15 C14 -167.8(2) . . . . ?
C17 Fe1 C15 C14 -81.57(19) . . . . ?
C12 Fe1 C15 C14 73.3(2) . . . . ?
C18 Fe1 C15 C14 -37.68(18) . . . . ?
C11 Fe1 C15 C14 113.10(18) . . . . ?
C10 Fe1 C15 C16 -84.28(19) . . . . ?
C13 Fe1 C15 C16 160.0(5) . . . . ?
C9 Fe1 C15 C16 -48.3(3) . . . . ?
C17 Fe1 C15 C16 37.86(17) . . . . ?
C12 Fe1 C15 C16 -167.26(18) . . . . ?
C14 Fe1 C15 C16 119.4(2) . . . . ?
C18 Fe1 C15 C16 81.75(19) . . . . ?
C11 Fe1 C15 C16 -127.48(17) . . . . ?
C1 C5 C8 C19 -179.4(2) . . . . ?
C4 C5 C8 C19 2.0(4) . . . . ?
C23 C19 C8 C5 174.4(2) . . . . ?
C20 C19 C8 C5 -6.1(4) . . . . ?
Fe2 C19 C8 C5 -99.3(3) . . . . ?
N1 C3 C2 C6 148.6(2) . . . . ?
N1 C3 C2 C1 -32.2(3) . . . . ?
C10 Fe1 C17 C16 69.1(2) . . . . ?
C13 Fe1 C17 C16 153.52(16) . . . . ?
C15 Fe1 C17 C16 -37.97(17) . . . . ?
C9 Fe1 C17 C16 110.20(17) . . . . ?
C12 Fe1 C17 C16 -173.1(2) . . . . ?
C14 Fe1 C17 C16 -81.69(18) . . . . ?
C18 Fe1 C17 C16 -119.1(2) . . . . ?
C11 Fe1 C17 C16 39.6(5) . . . . ?
C10 Fe1 C17 C18 -171.80(17) . . . . ?
C13 Fe1 C17 C18 -87.39(19) . . . . ?
C15 Fe1 C17 C18 81.13(19) . . . . ?
C16 Fe1 C17 C18 119.1(2) . . . . ?
C9 Fe1 C17 C18 -130.71(18) . . . . ?
C12 Fe1 C17 C18 -54.0(3) . . . . ?
C14 Fe1 C17 C18 37.40(18) . . . . ?
C11 Fe1 C17 C18 158.7(4) . . . . ?
C1 C2 C6 C9 177.4(2) . . . . ?
C3 C2 C6 C9 -3.5(4) . . . . ?
C13 C9 C6 C2 25.9(4) . . . . ?
C10 C9 C6 C2 -158.7(2) . . . . ?
Fe1 C9 C6 C2 117.4(3) . . . . ?
C6 C2 C1 O1 -6.2(4) . . . . ?
C3 C2 C1 O1 174.6(2) . . . . ?
C6 C2 C1 C5 175.7(2) . . . . ?
C3 C2 C1 C5 -3.5(3) . . . . ?
C8 C5 C1 O1 13.8(3) . . . . ?
C4 C5 C1 O1 -167.5(2) . . . . ?
C8 C5 C1 C2 -168.0(2) . . . . ?
C4 C5 C1 C2 10.7(3) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
Fe1 C17 C16 C15 59.52(18) . . . . ?
C18 C17 C16 Fe1 -59.57(19) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
Fe1 C15 C16 C17 -59.60(18) . . . . ?
C14 C15 C16 Fe1 59.48(18) . . . . ?
C10 Fe1 C16 C17 -129.41(17) . . . . ?
C13 Fe1 C16 C17 -52.9(3) . . . . ?
C15 Fe1 C16 C17 118.9(2) . . . . ?
C9 Fe1 C16 C17 -85.96(18) . . . . ?
C12 Fe1 C16 C17 166.1(4) . . . . ?
C14 Fe1 C16 C17 81.41(19) . . . . ?
C18 Fe1 C16 C17 37.74(18) . . . . ?
C11 Fe1 C16 C17 -168.55(16) . . . . ?
C10 Fe1 C16 C15 111.72(17) . . . . ?
C13 Fe1 C16 C15 -171.7(2) . . . . ?
C9 Fe1 C16 C15 155.18(16) . . . . ?
C17 Fe1 C16 C15 -118.9(2) . . . . ?
C12 Fe1 C16 C15 47.2(6) . . . . ?
C14 Fe1 C16 C15 -37.46(17) . . . . ?
C18 Fe1 C16 C15 -81.12(19) . . . . ?
C11 Fe1 C16 C15 72.6(2) . . . . ?
C27 Fe2 C26 C25 117.0(3) . . . . ?
C28 Fe2 C26 C25 77.7(2) . . . . ?
C20 Fe2 C26 C25 -158.79(19) . . . . ?
C23 Fe2 C26 C25 -71.7(2) . . . . ?
C21 Fe2 C26 C25 163.0(2) . . . . ?
C22 Fe2 C26 C25 -29.8(6) . . . . ?
C19 Fe2 C26 C25 -114.0(2) . . . . ?
C24 Fe2 C26 C25 35.1(2) . . . . ?
C28 Fe2 C26 C27 -39.35(19) . . . . ?
C20 Fe2 C26 C27 84.2(2) . . . . ?
C23 Fe2 C26 C27 171.24(17) . . . . ?
C21 Fe2 C26 C27 46.0(3) . . . . ?
C22 Fe2 C26 C27 -146.9(5) . . . . ?
C25 Fe2 C26 C27 -117.0(3) . . . . ?
C19 Fe2 C26 C27 129.00(18) . . . . ?
C24 Fe2 C26 C27 -81.9(2) . . . . ?
C16 C15 C14 C18 0.2(3) . . . . ?
Fe1 C15 C14 C18 59.53(19) . . . . ?
C16 C15 C14 Fe1 -59.29(18) . . . . ?
C10 Fe1 C14 C15 -46.8(3) . . . . ?
C13 Fe1 C14 C15 -169.84(16) . . . . ?
C16 Fe1 C14 C15 37.69(17) . . . . ?
C9 Fe1 C14 C15 149.7(5) . . . . ?
C17 Fe1 C14 C15 81.55(18) . . . . ?
C12 Fe1 C14 C15 -128.09(18) . . . . ?
C18 Fe1 C14 C15 119.1(3) . . . . ?
C11 Fe1 C14 C15 -84.57(19) . . . . ?
C10 Fe1 C14 C18 -165.9(2) . . . . ?
C13 Fe1 C14 C18 71.1(2) . . . . ?
C15 Fe1 C14 C18 -119.1(3) . . . . ?
C16 Fe1 C14 C18 -81.40(19) . . . . ?
C9 Fe1 C14 C18 30.6(6) . . . . ?
C17 Fe1 C14 C18 -37.54(18) . . . . ?
C12 Fe1 C14 C18 112.82(19) . . . . ?
C11 Fe1 C14 C18 156.34(18) . . . . ?
C24 C28 C27 C26 -1.8(3) . . . . ?
Fe2 C28 C27 C26 -61.10(19) . . . . ?
C24 C28 C27 Fe2 59.3(2) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
Fe2 C26 C27 C28 60.79(19) . . . . ?
C25 C26 C27 Fe2 -60.1(2) . . . . ?
C20 Fe2 C27 C28 128.80(19) . . . . ?
C21 Fe2 C27 C28 85.6(2) . . . . ?
C22 Fe2 C27 C28 50.1(3) . . . . ?
C26 Fe2 C27 C28 -116.7(3) . . . . ?
C25 Fe2 C27 C28 -78.1(2) . . . . ?
C19 Fe2 C27 C28 169.38(18) . . . . ?
C24 Fe2 C27 C28 -35.6(2) . . . . ?
C28 Fe2 C27 C26 116.7(3) . . . . ?
C20 Fe2 C27 C26 -114.53(19) . . . . ?
C21 Fe2 C27 C26 -157.76(18) . . . . ?
C22 Fe2 C27 C26 166.7(2) . . . . ?
C25 Fe2 C27 C26 38.53(19) . . . . ?
C19 Fe2 C27 C26 -73.9(2) . . . . ?
C24 Fe2 C27 C26 81.0(2) . . . . ?
C19 C23 C22 C21 -0.5(3) . . . . ?
Fe2 C23 C22 C21 58.91(17) . . . . ?
C19 C23 C22 Fe2 -59.42(17) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
Fe2 C21 C22 C23 -58.95(17) . . . . ?
C20 C21 C22 Fe2 58.79(17) . . . . ?
C27 Fe2 C22 C23 172.6(2) . . . . ?
C28 Fe2 C22 C23 -153.50(16) . . . . ?
C20 Fe2 C22 C23 82.31(16) . . . . ?
C21 Fe2 C22 C23 119.5(2) . . . . ?
C26 Fe2 C22 C23 -51.2(6) . . . . ?
C25 Fe2 C22 C23 -75.5(2) . . . . ?
C19 Fe2 C22 C23 37.75(14) . . . . ?
C24 Fe2 C22 C23 -112.35(16) . . . . ?
C27 Fe2 C22 C21 53.1(3) . . . . ?
C28 Fe2 C22 C21 86.99(18) . . . . ?
C20 Fe2 C22 C21 -37.20(14) . . . . ?
C23 Fe2 C22 C21 -119.5(2) . . . . ?
C26 Fe2 C22 C21 -170.7(5) . . . . ?
C25 Fe2 C22 C21 165.02(17) . . . . ?
C19 Fe2 C22 C21 -81.76(15) . . . . ?
C24 Fe2 C22 C21 128.14(16) . . . . ?
C27 C26 C25 C24 0.7(3) . . . . ?
Fe2 C26 C25 C24 -58.4(2) . . . . ?
C27 C26 C25 Fe2 59.09(19) . . . . ?
C27 Fe2 C25 C24 82.9(2) . . . . ?
C28 Fe2 C25 C24 37.9(2) . . . . ?
C20 Fe2 C25 C24 169.4(2) . . . . ?
C23 Fe2 C25 C24 -107.4(2) . . . . ?
C21 Fe2 C25 C24 -26.3(6) . . . . ?
C22 Fe2 C25 C24 -65.5(2) . . . . ?
C26 Fe2 C25 C24 122.6(3) . . . . ?
C19 Fe2 C25 C24 -151.70(18) . . . . ?
C27 Fe2 C25 C26 -39.6(2) . . . . ?
C28 Fe2 C25 C26 -84.7(2) . . . . ?
C20 Fe2 C25 C26 46.8(4) . . . . ?
C23 Fe2 C25 C26 130.01(19) . . . . ?
C21 Fe2 C25 C26 -148.8(4) . . . . ?
C22 Fe2 C25 C26 171.99(17) . . . . ?
C19 Fe2 C25 C26 85.7(2) . . . . ?
C24 Fe2 C25 C26 -122.6(3) . . . . ?
C26 C25 C24 C28 -1.9(3) . . . . ?
Fe2 C25 C24 C28 -59.8(2) . . . . ?
C26 C25 C24 Fe2 58.0(2) . . . . ?
C27 C28 C24 C25 2.3(3) . . . . ?
Fe2 C28 C24 C25 60.3(2) . . . . ?
C27 C28 C24 Fe2 -58.0(2) . . . . ?
C27 Fe2 C24 C25 -80.9(2) . . . . ?
C28 Fe2 C24 C25 -118.1(3) . . . . ?
C20 Fe2 C24 C25 -162.0(4) . . . . ?
C23 Fe2 C24 C25 90.0(2) . . . . ?
C21 Fe2 C24 C25 171.57(19) . . . . ?
C22 Fe2 C24 C25 132.0(2) . . . . ?
C26 Fe2 C24 C25 -36.0(2) . . . . ?
C19 Fe2 C24 C25 57.5(3) . . . . ?
C27 Fe2 C24 C28 37.2(2) . . . . ?
C20 Fe2 C24 C28 -43.9(5) . . . . ?
C23 Fe2 C24 C28 -151.91(19) . . . . ?
C21 Fe2 C24 C28 -70.3(2) . . . . ?
C22 Fe2 C24 C28 -109.9(2) . . . . ?
C26 Fe2 C24 C28 82.1(2) . . . . ?
C25 Fe2 C24 C28 118.1(3) . . . . ?
C19 Fe2 C24 C28 175.6(2) . . . . ?
C15 C14 C18 C17 -0.3(3) . . . . ?
Fe1 C14 C18 C17 59.11(19) . . . . ?
C15 C14 C18 Fe1 -59.38(19) . . . . ?
C16 C17 C18 C14 0.2(3) . . . . ?
Fe1 C17 C18 C14 -59.23(19) . . . . ?
C16 C17 C18 Fe1 59.42(18) . . . . ?
C10 Fe1 C18 C14 148.8(5) . . . . ?
C13 Fe1 C18 C14 -129.83(18) . . . . ?
C15 Fe1 C18 C14 37.72(17) . . . . ?
C16 Fe1 C18 C14 81.77(19) . . . . ?
C9 Fe1 C18 C14 -172.02(16) . . . . ?
C17 Fe1 C18 C14 119.5(3) . . . . ?
C12 Fe1 C18 C14 -86.1(2) . . . . ?
C11 Fe1 C18 C14 -49.3(3) . . . . ?
C10 Fe1 C18 C17 29.2(6) . . . . ?
C13 Fe1 C18 C17 110.63(18) . . . . ?
C15 Fe1 C18 C17 -81.83(18) . . . . ?
C16 Fe1 C18 C17 -37.77(17) . . . . ?
C9 Fe1 C18 C17 68.4(2) . . . . ?
C12 Fe1 C18 C17 154.32(17) . . . . ?
C14 Fe1 C18 C17 -119.5(3) . . . . ?
C11 Fe1 C18 C17 -168.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1049834'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Fe2 N O, B F4'
_chemical_formula_sum            'C28 H28 B F4 Fe2 N O'
_chemical_formula_weight         593.02

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.7933(6)
_cell_length_b                   13.4321(7)
_cell_length_c                   15.0676(8)
_cell_angle_alpha                107.1180(10)
_cell_angle_beta                 91.0530(10)
_cell_angle_gamma                93.3580(10)
_cell_volume                     2468.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.21

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_T_max  0.7824
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28268
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11899
_reflns_number_gt                9556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'

_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)+(0.0800P)²+8.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11899
_refine_ls_number_parameters     705
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.075
_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
Fe1A Fe 0.31841(4) 0.30450(5) 0.03132(4) 0.02629(14) Uani 1 1 d . . .
Fe2A Fe 0.19303(4) 0.49884(4) 0.69697(4) 0.02426(14) Uani 1 1 d . . .
Fe1B Fe 0.84187(4) 1.04052(5) 0.38497(4) 0.02583(14) Uani 1 1 d . . .
Fe2B Fe 0.17205(4) 0.80641(5) 0.05473(4) 0.02547(14) Uani 1 1 d . . .
F8 F 0.2312(2) 0.2188(3) 0.2777(2) 0.0464(7) Uani 1 1 d . . .
N1B N 0.3872(3) 1.1045(3) 0.3493(2) 0.0286(7) Uani 1 1 d . . .
H1B H 0.3858 1.1645 0.3314 0.058(18) Uiso 1 1 d R . .
F7 F 0.0545(2) 0.2147(3) 0.2494(2) 0.0498(8) Uani 1 1 d . . .
O1A O 0.4486(3) 0.3100(2) 0.3937(2) 0.0360(7) Uani 1 1 d . . .
C5B C 0.3978(3) 1.0207(3) 0.1794(3) 0.0250(8) Uani 1 1 d . . .
C8A C 0.3678(3) 0.4396(3) 0.5495(3) 0.0266(8) Uani 1 1 d . . .
H8AA H 0.3927 0.3729 0.5444 0.032 Uiso 1 1 calc R . .
C23A C 0.3377(3) 0.4493(3) 0.7165(3) 0.0284(8) Uani 1 1 d . . .
H23A H 0.3532 0.3756 0.7109 0.034 Uiso 1 1 calc R . .
C9B C 0.7368(3) 1.1432(3) 0.3697(3) 0.0260(8) Uani 1 1 d . . .
C6B C 0.6666(3) 1.1136(3) 0.2880(3) 0.0266(8) Uani 1 1 d . . .
H6BA H 0.6982 1.1131 0.2313 0.032 Uiso 1 1 calc R . .
C2B C 0.5633(3) 1.0868(3) 0.2815(3) 0.0260(8) Uani 1 1 d . . .
C19A C 0.3390(3) 0.4955(3) 0.6423(3) 0.0261(8) Uani 1 1 d . . .
C5A C 0.3661(3) 0.4636(3) 0.4684(3) 0.0278(8) Uani 1 1 d . . .
C8B C 0.3532(3) 0.9821(3) 0.0937(3) 0.0262(8) Uani 1 1 d . . .
H8BA H 0.4007 0.9756 0.0449 0.031 Uiso 1 1 calc R . .
C6A C 0.4384(3) 0.3396(3) 0.2215(3) 0.0298(9) Uani 1 1 d . . .
H6AA H 0.4645 0.2803 0.2342 0.036 Uiso 1 1 calc R . .
C3B C 0.5006(3) 1.0883(3) 0.3651(3) 0.0280(8) Uani 1 1 d . . .
H3BA H 0.5302 1.1452 0.4193 0.034 Uiso 1 1 calc R . .
H3BB H 0.5059 1.0214 0.3795 0.034 Uiso 1 1 calc R . .
C21B C 0.0655(3) 0.9107(4) 0.0434(3) 0.0348(10) Uani 1 1 d . . .
H21A H -0.0105 0.9060 0.0570 0.042 Uiso 1 1 calc R . .
C9A C 0.4436(3) 0.3382(4) 0.1250(3) 0.0316(9) Uani 1 1 d . . .
C19B C 0.2451(3) 0.9486(3) 0.0623(3) 0.0260(8) Uani 1 1 d . . .
N1A N 0.2689(4) 0.5298(4) 0.3585(3) 0.0492(11) Uani 1 1 d . . .
H1A H 0.2245 0.4729 0.3596 0.10(3) Uiso 1 1 d R . .
C4B C 0.3397(3) 1.0246(4) 0.2659(3) 0.0314(9) Uani 1 1 d . . .
H4BA H 0.2662 1.0400 0.2567 0.038 Uiso 1 1 calc R . .
H4BB H 0.3388 0.9552 0.2765 0.038 Uiso 1 1 calc R . .
C2A C 0.4029(3) 0.4106(3) 0.2962(3) 0.0284(8) Uani 1 1 d . . .
C1A C 0.4091(3) 0.3893(3) 0.3866(3) 0.0285(8) Uani 1 1 d . . .
C10B C 0.8427(3) 1.1855(4) 0.3689(3) 0.0345(9) Uani 1 1 d . . .
H10A H 0.8747 1.2075 0.3170 0.041 Uiso 1 1 calc R . .
O1B O 0.5624(3) 1.0458(4) 0.1181(2) 0.0512(10) Uani 1 1 d . . .
C21A C 0.2923(3) 0.6181(3) 0.7772(3) 0.0330(9) Uani 1 1 d . . .
H21B H 0.2708 0.6842 0.8218 0.040 Uiso 1 1 calc R . .
C11A C 0.4570(4) 0.2682(4) -0.0341(3) 0.0397(11) Uani 1 1 d . . .
H11A H 0.4645 0.2174 -0.0969 0.048 Uiso 1 1 calc R . .
C27A C 0.0441(3) 0.5442(4) 0.7242(3) 0.0346(10) Uani 1 1 d . . .
H27A H 0.0251 0.6131 0.7660 0.042 Uiso 1 1 calc R . .
C1B C 0.5119(3) 1.0502(4) 0.1873(3) 0.0305(9) Uani 1 1 d . . .
C18A C 0.1784(4) 0.3650(4) 0.0174(4) 0.0446(12) Uani 1 1 d . . .
H18A H 0.1678 0.4390 0.0204 0.053 Uiso 1 1 calc R . .
C12A C 0.4416(4) 0.3764(4) -0.0155(3) 0.0413(11) Uani 1 1 d . . .
H12A H 0.4370 0.4147 -0.0630 0.050 Uiso 1 1 calc R . .
C22A C 0.3090(3) 0.5233(3) 0.7984(3) 0.0313(9) Uani 1 1 d . . .
H22A H 0.3012 0.5115 0.8605 0.038 Uiso 1 1 calc R . .
C13B C 0.7255(3) 1.1227(3) 0.4576(3) 0.0274(8) Uani 1 1 d . . .
H13A H 0.6608 1.0920 0.4785 0.033 Uiso 1 1 calc R . .
C10A C 0.4589(3) 0.2448(4) 0.0513(3) 0.0344(9) Uani 1 1 d . . .
H10B H 0.4672 0.1742 0.0590 0.041 Uiso 1 1 calc R . .
C15A C 0.1941(3) 0.2153(4) 0.0596(3) 0.0370(10) Uani 1 1 d . . .
H15A H 0.1979 0.1655 0.0973 0.044 Uiso 1 1 calc R . .
C22B C 0.1093(3) 0.8668(4) -0.0441(3) 0.0309(9) Uani 1 1 d . . .
H22B H 0.0701 0.8263 -0.1029 0.037 Uiso 1 1 calc R . .
C20A C 0.3103(3) 0.6018(3) 0.6812(3) 0.0307(9) Uani 1 1 d . . .
H20A H 0.3041 0.6545 0.6466 0.037 Uiso 1 1 calc R . .
C17A C 0.1978(4) 0.2829(4) -0.0639(3) 0.0406(11) Uani 1 1 d . . .
H17A H 0.2030 0.2888 -0.1283 0.049 Uiso 1 1 calc R . .
C23B C 0.2196(3) 0.8899(3) -0.0326(3) 0.0282(8) Uani 1 1 d . . .
H23B H 0.2712 0.8678 -0.0825 0.034 Uiso 1 1 calc R . .
C16A C 0.2066(4) 0.1908(4) -0.0373(3) 0.0390(10) Uani 1 1 d . . .
H16A H 0.2205 0.1205 -0.0799 0.047 Uiso 1 1 calc R . .
C12B C 0.8225(3) 1.1520(4) 0.5092(3) 0.0341(10) Uani 1 1 d . . .
H12B H 0.8377 1.1450 0.5723 0.041 Uiso 1 1 calc R . .
F6 F 0.1205(3) 0.2012(5) 0.3871(4) 0.1040(19) Uani 1 1 d . . .
C14A C 0.1764(3) 0.3225(4) 0.0940(3) 0.0377(10) Uani 1 1 d . . .
H14A H 0.1650 0.3617 0.1602 0.045 Uiso 1 1 calc R . .
C13A C 0.4322(4) 0.4209(4) 0.0829(3) 0.0361(10) Uani 1 1 d . . .
H13B H 0.4211 0.4955 0.1161 0.043 Uiso 1 1 calc R . .
C26A C 0.0607(3) 0.5209(4) 0.6279(3) 0.0395(11) Uani 1 1 d . . .
H26A H 0.0553 0.5700 0.5897 0.047 Uiso 1 1 calc R . .
C11B C 0.8941(4) 1.1910(4) 0.4553(3) 0.0383(10) Uani 1 1 d . . .
H11B H 0.9687 1.2164 0.4738 0.046 Uiso 1 1 calc R . .
C26B C 0.2615(4) 0.7308(4) 0.1261(3) 0.0394(10) Uani 1 1 d . . .
H26B H 0.3267 0.7615 0.1643 0.047 Uiso 1 1 calc R . .
F5 F 0.1385(3) 0.3527(3) 0.3542(3) 0.0837(13) Uani 1 1 d . . .
C28A C 0.0594(3) 0.4533(4) 0.7519(4) 0.0379(10) Uani 1 1 d . . .
H28A H 0.0528 0.4469 0.8161 0.045 Uiso 1 1 calc R . .
C25B C 0.2574(4) 0.6756(4) 0.0303(4) 0.0421(11) Uani 1 1 d . . .
H25A H 0.3190 0.6609 -0.0103 0.050 Uiso 1 1 calc R . .
C17B C 0.8071(4) 0.9061(4) 0.2802(3) 0.0396(11) Uani 1 1 d . . .
H17B H 0.7465 0.8927 0.2344 0.048 Uiso 1 1 calc R . .
C7B C 0.3279(3) 1.1069(4) 0.4337(3) 0.0337(9) Uani 1 1 d . . .
H7BA H 0.2543 1.1178 0.4228 0.051 Uiso 1 1 calc R . .
H7BB H 0.3577 1.1641 0.4864 0.051 Uiso 1 1 calc R . .
H7BC H 0.3327 1.0404 0.4476 0.051 Uiso 1 1 calc R . .
C3A C 0.3546(4) 0.5055(4) 0.2894(3) 0.0414(11) Uani 1 1 d . . .
H3AA H 0.3251 0.4939 0.2257 0.050 Uiso 1 1 calc R . .
H3AB H 0.4082 0.5648 0.3031 0.050 Uiso 1 1 calc R . .
C24B C 0.1529(5) 0.6472(4) 0.0014(4) 0.0495(13) Uani 1 1 d . . .
H24A H 0.1268 0.6076 -0.0630 0.059 Uiso 1 1 calc R . .
C18B C 0.8068(5) 0.8845(4) 0.3659(4) 0.0441(12) Uani 1 1 d . . .
H18B H 0.7460 0.8536 0.3919 0.053 Uiso 1 1 calc R . .
C25A C 0.0863(4) 0.4151(4) 0.5952(4) 0.0455(13) Uani 1 1 d . . .
H25B H 0.1025 0.3768 0.5298 0.055 Uiso 1 1 calc R . .
B2 B 0.1348(4) 0.2411(5) 0.3159(4) 0.0348(11) Uani 1 1 d . . .
C4A C 0.3185(5) 0.5560(5) 0.4563(3) 0.0475(13) Uani 1 1 d . . .
H4AA H 0.3727 0.6142 0.4659 0.057 Uiso 1 1 calc R . .
H4AB H 0.2643 0.5783 0.5028 0.057 Uiso 1 1 calc R . .
C20B C 0.1475(3) 0.9605(3) 0.1092(3) 0.0307(9) Uani 1 1 d . . .
H20B H 0.1388 0.9977 0.1764 0.037 Uiso 1 1 calc R . .
C24A C 0.0859(4) 0.3732(4) 0.6718(4) 0.0457(13) Uani 1 1 d . . .
H24B H 0.1014 0.3004 0.6696 0.055 Uiso 1 1 calc R . .
C16B C 0.9085(4) 0.9496(5) 0.2693(3) 0.0491(14) Uani 1 1 d . . .
H16B H 0.9319 0.9720 0.2147 0.059 Uiso 1 1 calc R . .
C15B C 0.9707(4) 0.9552(5) 0.3502(4) 0.0558(16) Uani 1 1 d . . .
H15B H 1.0455 0.9831 0.3627 0.067 Uiso 1 1 calc R . .
C14B C 0.9083(5) 0.9158(4) 0.4101(4) 0.0544(16) Uani 1 1 d . . .
H14B H 0.9311 0.9105 0.4723 0.065 Uiso 1 1 calc R . .
C27B C 0.1593(5) 0.7377(5) 0.1588(4) 0.0559(15) Uani 1 1 d . . .
H27B H 0.1382 0.7708 0.2239 0.067 Uiso 1 1 calc R . .
C28B C 0.0906(5) 0.6833(5) 0.0788(5) 0.0609(18) Uani 1 1 d . . .
H28B H 0.0125 0.6730 0.0790 0.073 Uiso 1 1 calc R . .
C7A C 0.2075(5) 0.6128(5) 0.3453(4) 0.0549(14) Uani 1 1 d . . .
H7AA H 0.1521 0.6266 0.3906 0.082 Uiso 1 1 calc R . .
H7AB H 0.1758 0.5913 0.2823 0.082 Uiso 1 1 calc R . .
H7AC H 0.2532 0.6764 0.3543 0.082 Uiso 1 1 calc R . .
B1 B 0.4742(3) 0.7896(3) 0.3395(3) 0.0403(13) Uani 1 1 d D . .
F1 F 0.5631(3) 0.8521(3) 0.3441(4) 0.0668(15) Uani 0.70 1 d PD A 1
F2 F 0.4756(3) 0.7075(3) 0.2492(2) 0.0439(10) Uani 0.70 1 d PD A 1
F3 F 0.3826(3) 0.8332(3) 0.3414(3) 0.0397(9) Uani 0.70 1 d PD A 1
F4 F 0.4818(4) 0.7325(3) 0.4027(2) 0.0413(11) Uani 0.70 1 d PD A 1
F3' F 0.3657(4) 0.7713(7) 0.3333(6) 0.043(2) Uani 0.30 1 d PD A 2
F2' F 0.5118(6) 0.8209(7) 0.2679(4) 0.053(3) Uani 0.30 1 d PD A 2
F1' F 0.4883(7) 0.8864(5) 0.4204(4) 0.056(3) Uani 0.30 1 d PD A 2
F4' F 0.5250(8) 0.7174(7) 0.3648(8) 0.108(7) Uani 0.30 1 d PD A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C17A 2.035(5) . ?
Fe1A C13A 2.036(4) . ?
Fe1A C18A 2.042(5) . ?
Fe1A C12A 2.044(4) . ?
Fe1A C16A 2.051(4) . ?
Fe1A C9A 2.054(4) . ?
Fe1A C14A 2.057(5) . ?
Fe1A C11A 2.058(5) . ?
Fe1A C15A 2.061(4) . ?
Fe1A C10A 2.063(5) . ?
Fe2A C20A 2.046(4) . ?
Fe2A C27A 2.047(4) . ?
Fe2A C23A 2.049(4) . ?
Fe2A C24A 2.050(5) . ?
Fe2A C21A 2.051(4) . ?
Fe2A C22A 2.052(4) . ?
Fe2A C25A 2.052(4) . ?
Fe2A C28A 2.052(5) . ?
Fe2A C19A 2.053(4) . ?
Fe2A C26A 2.053(4) . ?
Fe1B C10B 2.032(5) . ?
Fe1B C17B 2.038(4) . ?
Fe1B C9B 2.038(4) . ?
Fe1B C13B 2.043(4) . ?
Fe1B C16B 2.045(5) . ?
Fe1B C14B 2.049(5) . ?
Fe1B C15B 2.050(5) . ?
Fe1B C18B 2.051(5) . ?
Fe1B C11B 2.052(5) . ?
Fe1B C12B 2.053(4) . ?
Fe2B C28B 2.029(5) . ?
Fe2B C20B 2.035(4) . ?
Fe2B C23B 2.043(4) . ?
Fe2B C27B 2.044(5) . ?
Fe2B C19B 2.047(4) . ?
Fe2B C24B 2.049(5) . ?
Fe2B C21B 2.051(5) . ?
Fe2B C26B 2.056(5) . ?
Fe2B C22B 2.065(4) . ?
Fe2B C25B 2.068(5) . ?
F8 B2 1.382(6) . ?
N1B C4B 1.484(5) . ?
N1B C7B 1.485(5) . ?
N1B C3B 1.505(5) . ?
N1B H1B 0.9221 . ?
F7 B2 1.376(6) . ?
O1A C1A 1.237(5) . ?
C5B C8B 1.344(5) . ?
C5B C1B 1.483(5) . ?
C5B C4B 1.501(6) . ?
C8A C5A 1.352(6) . ?
C8A C19A 1.445(6) . ?
C8A H8AA 0.9500 . ?
C23A C22A 1.409(6) . ?
C23A C19A 1.430(6) . ?
C23A H23A 1.0000 . ?
C9B C13B 1.437(6) . ?
C9B C10B 1.441(6) . ?
C9B C6B 1.452(5) . ?
C6B C2B 1.344(5) . ?
C6B H6BA 0.9500 . ?
C2B C1B 1.486(5) . ?
C2B C3B 1.501(5) . ?
C19A C20A 1.447(6) . ?
C5A C4A 1.470(6) . ?
C5A C1A 1.478(6) . ?
C8B C19B 1.455(5) . ?
C8B H8BA 0.9500 . ?
C6A C2A 1.349(6) . ?
C6A C9A 1.450(6) . ?
C6A H6AA 0.9500 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C21B C22B 1.417(6) . ?
C21B C20B 1.420(6) . ?
C21B H21A 1.0000 . ?
C9A C10A 1.437(6) . ?
C9A C13A 1.445(7) . ?
C19B C23B 1.436(5) . ?
C19B C20B 1.439(6) . ?
N1A C7A 1.459(7) . ?
N1A C3A 1.509(6) . ?
N1A C4A 1.527(7) . ?
N1A H1A 0.9300 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C2A C1A 1.474(6) . ?
C2A C3A 1.477(6) . ?
C10B C11B 1.427(6) . ?
C10B H10A 1.0000 . ?
O1B C1B 1.225(5) . ?
C21A C20A 1.423(6) . ?
C21A C22A 1.428(7) . ?
C21A H21B 1.0000 . ?
C11A C10A 1.412(6) . ?
C11A C12A 1.423(8) . ?
C11A H11A 1.0000 . ?
C27A C26A 1.415(7) . ?
C27A C28A 1.425(7) . ?
C27A H27A 1.0000 . ?
C18A C17A 1.423(7) . ?
C18A C14A 1.431(8) . ?
C18A H18A 1.0000 . ?
C12A C13A 1.436(6) . ?
C12A H12A 1.0000 . ?
C22A H22A 1.0000 . ?
C13B C12B 1.423(6) . ?
C13B H13A 1.0000 . ?
C10A H10B 1.0000 . ?
C15A C14A 1.413(7) . ?
C15A C16A 1.413(7) . ?
C15A H15A 1.0000 . ?
C22B C23B 1.423(6) . ?
C22B H22B 1.0000 . ?
C20A H20A 1.0000 . ?
C17A C16A 1.417(7) . ?
C17A H17A 1.0000 . ?
C23B H23B 1.0000 . ?
C16A H16A 1.0000 . ?
C12B C11B 1.413(7) . ?
C12B H12B 1.0000 . ?
F6 B2 1.344(6) . ?
C14A H14A 1.0000 . ?
C13A H13B 1.0000 . ?
C26A C25A 1.421(8) . ?
C26A H26A 1.0000 . ?
C11B H11B 1.0000 . ?
C26B C27B 1.404(8) . ?
C26B C25B 1.414(7) . ?
C26B H26B 1.0000 . ?
F5 B2 1.437(7) . ?
C28A C24A 1.422(7) . ?
C28A H28A 1.0000 . ?
C25B C24B 1.394(7) . ?
C25B H25A 1.0000 . ?
C17B C18B 1.404(7) . ?
C17B C16B 1.425(7) . ?
C17B H17B 1.0000 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C24B C28B 1.406(9) . ?
C24B H24A 1.0000 . ?
C18B C14B 1.430(8) . ?
C18B H18B 1.0000 . ?
C25A C24A 1.426(8) . ?
C25A H25B 1.0000 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C20B H20B 1.0000 . ?
C24A H24B 1.0000 . ?
C16B C15B 1.424(8) . ?
C16B H16B 1.0000 . ?
C15B C14B 1.411(10) . ?
C15B H15B 1.0000 . ?
C14B H14B 1.0000 . ?
C27B C28B 1.458(9) . ?
C27B H27B 1.0000 . ?
C28B H28B 1.0000 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
B1 F3 1.337(4) . ?
B1 F4' 1.338(4) . ?
B1 F2' 1.354(4) . ?
B1 F1 1.361(4) . ?
B1 F3' 1.393(4) . ?
B1 F4 1.394(4) . ?
B1 F2 1.479(4) . ?
B1 F1' 1.496(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17A Fe1A C13A 133.7(2) . . ?
C17A Fe1A C18A 40.9(2) . . ?
C13A Fe1A C18A 110.6(2) . . ?
C17A Fe1A C12A 107.0(2) . . ?
C13A Fe1A C12A 41.20(18) . . ?
C18A Fe1A C12A 113.3(2) . . ?
C17A Fe1A C16A 40.6(2) . . ?
C13A Fe1A C16A 172.37(19) . . ?
C18A Fe1A C16A 68.1(2) . . ?
C12A Fe1A C16A 131.7(2) . . ?
C17A Fe1A C9A 175.1(2) . . ?
C13A Fe1A C9A 41.39(19) . . ?
C18A Fe1A C9A 137.3(2) . . ?
C12A Fe1A C9A 68.98(18) . . ?
C16A Fe1A C9A 144.3(2) . . ?
C17A Fe1A C14A 68.6(2) . . ?
C13A Fe1A C14A 116.64(19) . . ?
C18A Fe1A C14A 40.8(2) . . ?
C12A Fe1A C14A 146.0(2) . . ?
C16A Fe1A C14A 67.74(19) . . ?
C9A Fe1A C14A 112.95(18) . . ?
C17A Fe1A C11A 110.5(2) . . ?
C13A Fe1A C11A 69.0(2) . . ?
C18A Fe1A C11A 142.2(2) . . ?
C12A Fe1A C11A 40.6(2) . . ?
C16A Fe1A C11A 107.0(2) . . ?
C9A Fe1A C11A 68.61(18) . . ?
C14A Fe1A C11A 173.4(2) . . ?
C17A Fe1A C15A 68.2(2) . . ?
C13A Fe1A C15A 147.06(18) . . ?
C18A Fe1A C15A 68.1(2) . . ?
C12A Fe1A C15A 171.46(19) . . ?
C16A Fe1A C15A 40.20(19) . . ?
C9A Fe1A C15A 116.13(18) . . ?
C14A Fe1A C15A 40.1(2) . . ?
C11A Fe1A C15A 133.2(2) . . ?
C17A Fe1A C10A 141.1(2) . . ?
C13A Fe1A C10A 68.9(2) . . ?
C18A Fe1A C10A 177.6(2) . . ?
C12A Fe1A C10A 68.0(2) . . ?
C16A Fe1A C10A 112.6(2) . . ?
C9A Fe1A C10A 40.86(18) . . ?
C14A Fe1A C10A 137.03(19) . . ?
C11A Fe1A C10A 40.08(18) . . ?
C15A Fe1A C10A 110.9(2) . . ?
C20A Fe2A C27A 121.03(18) . . ?
C20A Fe2A C23A 68.60(18) . . ?
C27A Fe2A C23A 159.55(19) . . ?
C20A Fe2A C24A 162.5(2) . . ?
C27A Fe2A C24A 68.21(19) . . ?
C23A Fe2A C24A 108.08(19) . . ?
C20A Fe2A C21A 40.65(18) . . ?
C27A Fe2A C21A 106.50(18) . . ?
C23A Fe2A C21A 68.10(17) . . ?
C24A Fe2A C21A 155.6(2) . . ?
C20A Fe2A C22A 68.59(18) . . ?
C27A Fe2A C22A 122.98(18) . . ?
C23A Fe2A C22A 40.19(16) . . ?
C24A Fe2A C22A 120.7(2) . . ?
C21A Fe2A C22A 40.74(18) . . ?
C20A Fe2A C25A 125.7(2) . . ?
C27A Fe2A C25A 67.94(19) . . ?
C23A Fe2A C25A 123.26(19) . . ?
C24A Fe2A C25A 40.7(2) . . ?
C21A Fe2A C25A 161.4(2) . . ?
C22A Fe2A C25A 157.2(2) . . ?
C20A Fe2A C28A 155.73(19) . . ?
C27A Fe2A C28A 40.68(19) . . ?
C23A Fe2A C28A 123.44(19) . . ?
C24A Fe2A C28A 40.6(2) . . ?
C21A Fe2A C28A 119.93(19) . . ?
C22A Fe2A C28A 106.04(19) . . ?
C25A Fe2A C28A 68.2(2) . . ?
C20A Fe2A C19A 41.36(16) . . ?
C27A Fe2A C19A 157.69(19) . . ?
C23A Fe2A C19A 40.81(17) . . ?
C24A Fe2A C19A 124.98(18) . . ?
C21A Fe2A C19A 68.91(16) . . ?
C22A Fe2A C19A 68.65(16) . . ?
C25A Fe2A C19A 109.09(18) . . ?
C28A Fe2A C19A 160.75(18) . . ?
C20A Fe2A C26A 108.1(2) . . ?
C27A Fe2A C26A 40.39(19) . . ?
C23A Fe2A C26A 158.84(19) . . ?
C24A Fe2A C26A 68.4(2) . . ?
C21A Fe2A C26A 123.9(2) . . ?
C22A Fe2A C26A 159.91(19) . . ?
C25A Fe2A C26A 40.5(2) . . ?
C28A Fe2A C26A 68.4(2) . . ?
C19A Fe2A C26A 122.87(18) . . ?
C10B Fe1B C17B 124.0(2) . . ?
C10B Fe1B C9B 41.46(16) . . ?
C17B Fe1B C9B 106.19(18) . . ?
C10B Fe1B C13B 69.06(18) . . ?
C17B Fe1B C13B 120.72(18) . . ?
C9B Fe1B C13B 41.23(16) . . ?
C10B Fe1B C16B 105.7(2) . . ?
C17B Fe1B C16B 40.8(2) . . ?
C9B Fe1B C16B 118.8(2) . . ?
C13B Fe1B C16B 155.19(19) . . ?
C10B Fe1B C14B 155.0(2) . . ?
C17B Fe1B C14B 68.3(2) . . ?
C9B Fe1B C14B 163.0(2) . . ?
C13B Fe1B C14B 126.5(2) . . ?
C16B Fe1B C14B 68.3(2) . . ?
C10B Fe1B C15B 119.4(3) . . ?
C17B Fe1B C15B 68.4(2) . . ?
C9B Fe1B C15B 154.4(2) . . ?
C13B Fe1B C15B 163.1(2) . . ?
C16B Fe1B C15B 40.7(2) . . ?
C14B Fe1B C15B 40.3(3) . . ?
C10B Fe1B C18B 161.5(2) . . ?
C17B Fe1B C18B 40.2(2) . . ?
C9B Fe1B C18B 124.8(2) . . ?
C13B Fe1B C18B 108.7(2) . . ?
C16B Fe1B C18B 68.1(2) . . ?
C14B Fe1B C18B 40.8(2) . . ?
C15B Fe1B C18B 68.1(3) . . ?
C10B Fe1B C11B 40.90(19) . . ?
C17B Fe1B C11B 161.5(2) . . ?
C9B Fe1B C11B 69.18(17) . . ?
C13B Fe1B C11B 68.31(18) . . ?
C16B Fe1B C11B 124.5(2) . . ?
C14B Fe1B C11B 121.2(2) . . ?
C15B Fe1B C11B 107.7(2) . . ?
C18B Fe1B C11B 156.8(2) . . ?
C10B Fe1B C12B 68.6(2) . . ?
C17B Fe1B C12B 156.5(2) . . ?
C9B Fe1B C12B 69.08(17) . . ?
C13B Fe1B C12B 40.65(16) . . ?
C16B Fe1B C12B 161.9(2) . . ?
C14B Fe1B C12B 109.2(2) . . ?
C15B Fe1B C12B 125.83(19) . . ?
C18B Fe1B C12B 122.5(2) . . ?
C11B Fe1B C12B 40.3(2) . . ?
C28B Fe2B C20B 127.3(3) . . ?
C28B Fe2B C23B 151.0(2) . . ?
C20B Fe2B C23B 68.70(17) . . ?
C28B Fe2B C27B 41.9(3) . . ?
C20B Fe2B C27B 108.1(2) . . ?
C23B Fe2B C27B 165.8(2) . . ?
C28B Fe2B C19B 166.3(3) . . ?
C20B Fe2B C19B 41.29(16) . . ?
C23B Fe2B C19B 41.11(15) . . ?
C27B Fe2B C19B 127.4(2) . . ?
C28B Fe2B C24B 40.3(3) . . ?
C20B Fe2B C24B 164.2(2) . . ?
C23B Fe2B C24B 117.9(2) . . ?
C27B Fe2B C24B 69.1(3) . . ?
C19B Fe2B C24B 152.6(2) . . ?
C28B Fe2B C21B 107.2(2) . . ?
C20B Fe2B C21B 40.69(16) . . ?
C23B Fe2B C21B 67.92(18) . . ?
C27B Fe2B C21B 119.3(2) . . ?
C19B Fe2B C21B 68.86(17) . . ?
C24B Fe2B C21B 126.0(2) . . ?
C28B Fe2B C26B 67.9(2) . . ?
C20B Fe2B C26B 121.03(18) . . ?
C23B Fe2B C26B 128.73(19) . . ?
C27B Fe2B C26B 40.0(2) . . ?
C19B Fe2B C26B 109.58(18) . . ?
C24B Fe2B C26B 67.5(2) . . ?
C21B Fe2B C26B 154.4(2) . . ?
C28B Fe2B C22B 117.1(2) . . ?
C20B Fe2B C22B 68.54(17) . . ?
C23B Fe2B C22B 40.52(16) . . ?
C27B Fe2B C22B 152.6(2) . . ?
C19B Fe2B C22B 69.04(16) . . ?
C24B Fe2B C22B 106.4(2) . . ?
C21B Fe2B C22B 40.26(18) . . ?
C26B Fe2B C22B 164.9(2) . . ?
C28B Fe2B C25B 67.2(2) . . ?
C20B Fe2B C25B 155.14(18) . . ?
C23B Fe2B C25B 108.8(2) . . ?
C27B Fe2B C25B 68.0(2) . . ?
C19B Fe2B C25B 120.29(19) . . ?
C24B Fe2B C25B 39.6(2) . . ?
C21B Fe2B C25B 163.21(19) . . ?
C26B Fe2B C25B 40.11(19) . . ?
C22B Fe2B C25B 126.61(19) . . ?
C4B N1B C7B 111.5(3) . . ?
C4B N1B C3B 111.9(3) . . ?
C7B N1B C3B 110.1(3) . . ?
C4B N1B H1B 101.7 . . ?
C7B N1B H1B 114.6 . . ?
C3B N1B H1B 106.7 . . ?
C8B C5B C1B 117.8(4) . . ?
C8B C5B C4B 122.8(4) . . ?
C1B C5B C4B 119.1(3) . . ?
C5A C8A C19A 132.5(4) . . ?
C5A C8A H8AA 113.8 . . ?
C19A C8A H8AA 113.8 . . ?
C22A C23A C19A 109.2(4) . . ?
C22A C23A Fe2A 70.0(2) . . ?
C19A C23A Fe2A 69.7(2) . . ?
C22A C23A H23A 125.4 . . ?
C19A C23A H23A 125.4 . . ?
Fe2A C23A H23A 125.4 . . ?
C13B C9B C10B 106.7(4) . . ?
C13B C9B C6B 129.8(4) . . ?
C10B C9B C6B 122.7(4) . . ?
C13B C9B Fe1B 69.6(2) . . ?
C10B C9B Fe1B 69.0(2) . . ?
C6B C9B Fe1B 118.7(3) . . ?
C2B C6B C9B 129.0(4) . . ?
C2B C6B H6BA 115.5 . . ?
C9B C6B H6BA 115.5 . . ?
C6B C2B C1B 117.8(4) . . ?
C6B C2B C3B 122.3(4) . . ?
C1B C2B C3B 119.8(3) . . ?
C23A C19A C8A 122.4(4) . . ?
C23A C19A C20A 106.6(4) . . ?
C8A C19A C20A 130.9(4) . . ?
C23A C19A Fe2A 69.5(2) . . ?
C8A C19A Fe2A 127.6(3) . . ?
C20A C19A Fe2A 69.1(2) . . ?
C8A C5A C4A 123.6(4) . . ?
C8A C5A C1A 117.7(4) . . ?
C4A C5A C1A 118.6(4) . . ?
C5B C8B C19B 131.4(4) . . ?
C5B C8B H8BA 114.3 . . ?
C19B C8B H8BA 114.3 . . ?
C2A C6A C9A 131.2(4) . . ?
C2A C6A H6AA 114.4 . . ?
C9A C6A H6AA 114.4 . . ?
C2B C3B N1B 111.6(3) . . ?
C2B C3B H3BA 109.3 . . ?
N1B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
N1B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
C22B C21B C20B 108.9(4) . . ?
C22B C21B Fe2B 70.4(3) . . ?
C20B C21B Fe2B 69.1(3) . . ?
C22B C21B H21A 125.5 . . ?
C20B C21B H21A 125.5 . . ?
Fe2B C21B H21A 125.5 . . ?
C10A C9A C13A 107.1(4) . . ?
C10A C9A C6A 122.5(4) . . ?
C13A C9A C6A 130.3(4) . . ?
C10A C9A Fe1A 69.9(2) . . ?
C13A C9A Fe1A 68.6(2) . . ?
C6A C9A Fe1A 125.1(3) . . ?
C23B C19B C20B 106.3(3) . . ?
C23B C19B C8B 120.8(4) . . ?
C20B C19B C8B 132.9(4) . . ?
C23B C19B Fe2B 69.3(2) . . ?
C20B C19B Fe2B 68.9(2) . . ?
C8B C19B Fe2B 125.6(3) . . ?
C7A N1A C3A 111.2(4) . . ?
C7A N1A C4A 112.8(4) . . ?
C3A N1A C4A 108.5(4) . . ?
C7A N1A H1A 109.8 . . ?
C3A N1A H1A 115.2 . . ?
C4A N1A H1A 98.8 . . ?
N1B C4B C5B 112.7(3) . . ?
N1B C4B H4BA 109.1 . . ?
C5B C4B H4BA 109.1 . . ?
N1B C4B H4BB 109.1 . . ?
C5B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.8 . . ?
C6A C2A C1A 118.1(4) . . ?
C6A C2A C3A 122.3(4) . . ?
C1A C2A C3A 119.5(4) . . ?
O1A C1A C2A 120.5(4) . . ?
O1A C1A C5A 120.6(4) . . ?
C2A C1A C5A 118.8(4) . . ?
C11B C10B C9B 108.1(4) . . ?
C11B C10B Fe1B 70.3(3) . . ?
C9B C10B Fe1B 69.5(2) . . ?
C11B C10B H10A 125.9 . . ?
C9B C10B H10A 125.9 . . ?
Fe1B C10B H10A 125.9 . . ?
C20A C21A C22A 108.2(4) . . ?
C20A C21A Fe2A 69.5(2) . . ?
C22A C21A Fe2A 69.7(2) . . ?
C20A C21A H21B 125.9 . . ?
C22A C21A H21B 125.9 . . ?
Fe2A C21A H21B 125.9 . . ?
C10A C11A C12A 108.2(4) . . ?
C10A C11A Fe1A 70.1(3) . . ?
C12A C11A Fe1A 69.2(3) . . ?
C10A C11A H11A 125.9 . . ?
C12A C11A H11A 125.9 . . ?
Fe1A C11A H11A 125.9 . . ?
C26A C27A C28A 108.6(4) . . ?
C26A C27A Fe2A 70.0(2) . . ?
C28A C27A Fe2A 69.9(3) . . ?
C26A C27A H27A 125.7 . . ?
C28A C27A H27A 125.7 . . ?
Fe2A C27A H27A 125.7 . . ?
O1B C1B C5B 121.0(4) . . ?
O1B C1B C2B 120.7(4) . . ?
C5B C1B C2B 118.2(4) . . ?
C17A C18A C14A 107.7(5) . . ?
C17A C18A Fe1A 69.3(3) . . ?
C14A C18A Fe1A 70.1(3) . . ?
C17A C18A H18A 126.1 . . ?
C14A C18A H18A 126.1 . . ?
Fe1A C18A H18A 126.1 . . ?
C11A C12A C13A 108.5(4) . . ?
C11A C12A Fe1A 70.2(3) . . ?
C13A C12A Fe1A 69.1(2) . . ?
C11A C12A H12A 125.7 . . ?
C13A C12A H12A 125.7 . . ?
Fe1A C12A H12A 125.7 . . ?
C23A C22A C21A 108.0(4) . . ?
C23A C22A Fe2A 69.8(2) . . ?
C21A C22A Fe2A 69.6(2) . . ?
C23A C22A H22A 126.0 . . ?
C21A C22A H22A 126.0 . . ?
Fe2A C22A H22A 126.0 . . ?
C12B C13B C9B 108.4(4) . . ?
C12B C13B Fe1B 70.1(2) . . ?
C9B C13B Fe1B 69.2(2) . . ?
C12B C13B H13A 125.8 . . ?
C9B C13B H13A 125.8 . . ?
Fe1B C13B H13A 125.8 . . ?
C11A C10A C9A 108.9(4) . . ?
C11A C10A Fe1A 69.8(3) . . ?
C9A C10A Fe1A 69.2(3) . . ?
C11A C10A H10B 125.5 . . ?
C9A C10A H10B 125.6 . . ?
Fe1A C10A H10B 125.5 . . ?
C14A C15A C16A 108.2(4) . . ?
C14A C15A Fe1A 69.8(3) . . ?
C16A C15A Fe1A 69.5(3) . . ?
C14A C15A H15A 125.9 . . ?
C16A C15A H15A 125.9 . . ?
Fe1A C15A H15A 125.9 . . ?
C21B C22B C23B 107.3(4) . . ?
C21B C22B Fe2B 69.3(2) . . ?
C23B C22B Fe2B 68.9(2) . . ?
C21B C22B H22B 126.3 . . ?
C23B C22B H22B 126.3 . . ?
Fe2B C22B H22B 126.3 . . ?
C21A C20A C19A 108.0(4) . . ?
C21A C20A Fe2A 69.9(3) . . ?
C19A C20A Fe2A 69.6(2) . . ?
C21A C20A H20A 126.0 . . ?
C19A C20A H20A 126.0 . . ?
Fe2A C20A H20A 126.0 . . ?
C16A C17A C18A 107.7(4) . . ?
C16A C17A Fe1A 70.3(3) . . ?
C18A C17A Fe1A 69.8(3) . . ?
C16A C17A H17A 126.1 . . ?
C18A C17A H17A 126.1 . . ?
Fe1A C17A H17A 126.1 . . ?
C22B C23B C19B 109.2(4) . . ?
C22B C23B Fe2B 70.6(2) . . ?
C19B C23B Fe2B 69.6(2) . . ?
C22B C23B H23B 125.4 . . ?
C19B C23B H23B 125.4 . . ?
Fe2B C23B H23B 125.4 . . ?
C15A C16A C17A 108.5(4) . . ?
C15A C16A Fe1A 70.3(2) . . ?
C17A C16A Fe1A 69.1(3) . . ?
C15A C16A H16A 125.7 . . ?
C17A C16A H16A 125.7 . . ?
Fe1A C16A H16A 125.7 . . ?
C11B C12B C13B 108.3(4) . . ?
C11B C12B Fe1B 69.8(3) . . ?
C13B C12B Fe1B 69.3(2) . . ?
C11B C12B H12B 125.8 . . ?
C13B C12B H12B 125.8 . . ?
Fe1B C12B H12B 125.8 . . ?
C15A C14A C18A 107.8(4) . . ?
C15A C14A Fe1A 70.1(3) . . ?
C18A C14A Fe1A 69.0(3) . . ?
C15A C14A H14A 126.1 . . ?
C18A C14A H14A 126.1 . . ?
Fe1A C14A H14A 126.1 . . ?
C12A C13A C9A 107.3(4) . . ?
C12A C13A Fe1A 69.7(3) . . ?
C9A C13A Fe1A 70.0(2) . . ?
C12A C13A H13B 126.3 . . ?
C9A C13A H13B 126.3 . . ?
Fe1A C13A H13B 126.3 . . ?
C27A C26A C25A 107.7(5) . . ?
C27A C26A Fe2A 69.6(3) . . ?
C25A C26A Fe2A 69.7(3) . . ?
C27A C26A H26A 126.1 . . ?
C25A C26A H26A 126.1 . . ?
Fe2A C26A H26A 126.1 . . ?
C12B C11B C10B 108.3(4) . . ?
C12B C11B Fe1B 69.9(3) . . ?
C10B C11B Fe1B 68.8(3) . . ?
C12B C11B H11B 125.8 . . ?
C10B C11B H11B 125.8 . . ?
Fe1B C11B H11B 125.8 . . ?
C27B C26B C25B 109.3(5) . . ?
C27B C26B Fe2B 69.5(3) . . ?
C25B C26B Fe2B 70.4(3) . . ?
C27B C26B H26B 125.4 . . ?
C25B C26B H26B 125.4 . . ?
Fe2B C26B H26B 125.4 . . ?
C24A C28A C27A 107.6(5) . . ?
C24A C28A Fe2A 69.6(3) . . ?
C27A C28A Fe2A 69.5(3) . . ?
C24A C28A H28A 126.2 . . ?
C27A C28A H28A 126.2 . . ?
Fe2A C28A H28A 126.2 . . ?
C24B C25B C26B 108.6(5) . . ?
C24B C25B Fe2B 69.5(3) . . ?
C26B C25B Fe2B 69.5(3) . . ?
C24B C25B H25A 125.7 . . ?
C26B C25B H25A 125.7 . . ?
Fe2B C25B H25A 125.7 . . ?
C18B C17B C16B 108.4(5) . . ?
C18B C17B Fe1B 70.4(3) . . ?
C16B C17B Fe1B 69.8(3) . . ?
C18B C17B H17B 125.8 . . ?
C16B C17B H17B 125.8 . . ?
Fe1B C17B H17B 125.8 . . ?
N1B C7B H7BA 109.5 . . ?
N1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
N1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C2A C3A N1A 108.6(4) . . ?
C2A C3A H3AA 110.0 . . ?
N1A C3A H3AA 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
N1A C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.4 . . ?
C25B C24B C28B 108.1(5) . . ?
C25B C24B Fe2B 70.9(3) . . ?
C28B C24B Fe2B 69.1(3) . . ?
C25B C24B H24A 125.9 . . ?
C28B C24B H24A 125.9 . . ?
Fe2B C24B H24A 125.9 . . ?
C17B C18B C14B 108.0(5) . . ?
C17B C18B Fe1B 69.4(3) . . ?
C14B C18B Fe1B 69.5(3) . . ?
C17B C18B H18B 126.0 . . ?
C14B C18B H18B 126.0 . . ?
Fe1B C18B H18B 126.0 . . ?
C26A C25A C24A 108.2(4) . . ?
C26A C25A Fe2A 69.8(3) . . ?
C24A C25A Fe2A 69.6(3) . . ?
C26A C25A H25B 125.9 . . ?
C24A C25A H25B 125.9 . . ?
Fe2A C25A H25B 125.9 . . ?
F6 B2 F7 114.3(5) . . ?
F6 B2 F8 111.2(4) . . ?
F7 B2 F8 112.0(4) . . ?
F6 B2 F5 106.8(5) . . ?
F7 B2 F5 106.2(4) . . ?
F8 B2 F5 105.7(4) . . ?
C5A C4A N1A 109.6(4) . . ?
C5A C4A H4AA 109.8 . . ?
N1A C4A H4AA 109.8 . . ?
C5A C4A H4AB 109.8 . . ?
N1A C4A H4AB 109.8 . . ?
H4AA C4A H4AB 108.2 . . ?
C21B C20B C19B 108.2(4) . . ?
C21B C20B Fe2B 70.3(3) . . ?
C19B C20B Fe2B 69.8(2) . . ?
C21B C20B H20B 125.9 . . ?
C19B C20B H20B 125.9 . . ?
Fe2B C20B H20B 125.9 . . ?
C28A C24A C25A 107.9(5) . . ?
C28A C24A Fe2A 69.8(3) . . ?
C25A C24A Fe2A 69.7(3) . . ?
C28A C24A H24B 126.1 . . ?
C25A C24A H24B 126.1 . . ?
Fe2A C24A H24B 126.1 . . ?
C15B C16B C17B 107.5(5) . . ?
C15B C16B Fe1B 69.9(3) . . ?
C17B C16B Fe1B 69.3(3) . . ?
C15B C16B H16B 126.3 . . ?
C17B C16B H16B 126.3 . . ?
Fe1B C16B H16B 126.3 . . ?
C14B C15B C16B 108.2(5) . . ?
C14B C15B Fe1B 69.8(3) . . ?
C16B C15B Fe1B 69.4(3) . . ?
C14B C15B H15B 125.9 . . ?
C16B C15B H15B 125.9 . . ?
Fe1B C15B H15B 125.9 . . ?
C15B C14B C18B 107.8(5) . . ?
C15B C14B Fe1B 69.9(3) . . ?
C18B C14B Fe1B 69.6(3) . . ?
C15B C14B H14B 126.1 . . ?
C18B C14B H14B 126.1 . . ?
Fe1B C14B H14B 126.1 . . ?
C26B C27B C28B 105.7(5) . . ?
C26B C27B Fe2B 70.4(3) . . ?
C28B C27B Fe2B 68.5(3) . . ?
C26B C27B H27B 127.1 . . ?
C28B C27B H27B 127.1 . . ?
Fe2B C27B H27B 127.1 . . ?
C24B C28B C27B 108.3(5) . . ?
C24B C28B Fe2B 70.6(3) . . ?
C27B C28B Fe2B 69.6(3) . . ?
C24B C28B H28B 125.8 . . ?
C27B C28B H28B 125.8 . . ?
Fe2B C28B H28B 125.8 . . ?
N1A C7A H7AA 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
F3 B1 F4' 144.4(5) . . ?
F3 B1 F2' 95.6(4) . . ?
F4' B1 F2' 117.7(4) . . ?
F3 B1 F1 117.4(3) . . ?
F4' B1 F1 93.1(6) . . ?
F2' B1 F1 55.2(4) . . ?
F4' B1 F3' 113.9(4) . . ?
F2' B1 F3' 112.5(4) . . ?
F1 B1 F3' 152.1(5) . . ?
F3 B1 F4 113.0(3) . . ?
F2' B1 F4 151.2(5) . . ?
F1 B1 F4 110.4(3) . . ?
F3' B1 F4 90.7(5) . . ?
F3 B1 F2 106.7(3) . . ?
F4' B1 F2 79.6(5) . . ?
F2' B1 F2 64.2(4) . . ?
F1 B1 F2 105.6(3) . . ?
F3' B1 F2 86.6(4) . . ?
F4 B1 F2 102.2(3) . . ?
F3 B1 F1' 76.3(4) . . ?
F4' B1 F1' 105.4(4) . . ?
F2' B1 F1' 103.4(4) . . ?
F1 B1 F1' 62.8(4) . . ?
F3' B1 F1' 101.6(4) . . ?
F4 B1 F1' 87.6(4) . . ?
F2 B1 F1' 167.2(4) . . ?

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
C20A Fe2A C23A C22A 81.7(3) . . . . ?
C27A Fe2A C23A C22A -40.5(6) . . . . ?
C24A Fe2A C23A C22A -116.5(3) . . . . ?
C21A Fe2A C23A C22A 37.9(3) . . . . ?
C25A Fe2A C23A C22A -158.8(3) . . . . ?
C28A Fe2A C23A C22A -74.4(3) . . . . ?
C19A Fe2A C23A C22A 120.5(4) . . . . ?
C26A Fe2A C23A C22A 166.8(5) . . . . ?
C20A Fe2A C23A C19A -38.8(2) . . . . ?
C27A Fe2A C23A C19A -161.0(5) . . . . ?
C24A Fe2A C23A C19A 123.0(3) . . . . ?
C21A Fe2A C23A C19A -82.6(3) . . . . ?
C22A Fe2A C23A C19A -120.5(4) . . . . ?
C25A Fe2A C23A C19A 80.7(3) . . . . ?
C28A Fe2A C23A C19A 165.1(2) . . . . ?
C26A Fe2A C23A C19A 46.3(6) . . . . ?
C10B Fe1B C9B C13B -118.2(3) . . . . ?
C17B Fe1B C9B C13B 118.4(3) . . . . ?
C16B Fe1B C9B C13B 160.7(3) . . . . ?
C14B Fe1B C9B C13B 50.0(7) . . . . ?
C15B Fe1B C9B C13B -168.0(4) . . . . ?
C18B Fe1B C9B C13B 78.5(3) . . . . ?
C11B Fe1B C9B C13B -80.4(3) . . . . ?
C12B Fe1B C9B C13B -37.2(2) . . . . ?
C17B Fe1B C9B C10B -123.4(3) . . . . ?
C13B Fe1B C9B C10B 118.2(3) . . . . ?
C16B Fe1B C9B C10B -81.1(3) . . . . ?
C14B Fe1B C9B C10B 168.2(6) . . . . ?
C15B Fe1B C9B C10B -49.8(5) . . . . ?
C18B Fe1B C9B C10B -163.3(3) . . . . ?
C11B Fe1B C9B C10B 37.7(3) . . . . ?
C12B Fe1B C9B C10B 81.0(3) . . . . ?
C10B Fe1B C9B C6B 116.8(4) . . . . ?
C17B Fe1B C9B C6B -6.6(4) . . . . ?
C13B Fe1B C9B C6B -125.0(4) . . . . ?
C16B Fe1B C9B C6B 35.7(4) . . . . ?
C14B Fe1B C9B C6B -75.0(7) . . . . ?
C15B Fe1B C9B C6B 66.9(6) . . . . ?
C18B Fe1B C9B C6B -46.5(4) . . . . ?
C11B Fe1B C9B C6B 154.5(4) . . . . ?
C12B Fe1B C9B C6B -162.3(4) . . . . ?
C13B C9B C6B C2B 21.1(7) . . . . ?
C10B C9B C6B C2B -170.1(4) . . . . ?
Fe1B C9B C6B C2B 107.5(5) . . . . ?
C9B C6B C2B C1B -174.4(4) . . . . ?
C9B C6B C2B C3B 2.9(7) . . . . ?
C22A C23A C19A C8A 178.7(4) . . . . ?
Fe2A C23A C19A C8A -122.2(4) . . . . ?
C22A C23A C19A C20A 0.3(5) . . . . ?
Fe2A C23A C19A C20A 59.3(3) . . . . ?
C22A C23A C19A Fe2A -59.0(3) . . . . ?
C5A C8A C19A C23A 173.5(4) . . . . ?
C5A C8A C19A C20A -8.5(7) . . . . ?
C5A C8A C19A Fe2A 85.6(6) . . . . ?
C20A Fe2A C19A C23A 118.1(3) . . . . ?
C27A Fe2A C19A C23A 162.6(4) . . . . ?
C24A Fe2A C19A C23A -76.7(3) . . . . ?
C21A Fe2A C19A C23A 80.5(3) . . . . ?
C22A Fe2A C19A C23A 36.7(2) . . . . ?
C25A Fe2A C19A C23A -119.2(3) . . . . ?
C28A Fe2A C19A C23A -40.6(6) . . . . ?
C26A Fe2A C19A C23A -161.9(3) . . . . ?
C20A Fe2A C19A C8A -126.2(5) . . . . ?
C27A Fe2A C19A C8A -81.7(6) . . . . ?
C23A Fe2A C19A C8A 115.7(5) . . . . ?
C24A Fe2A C19A C8A 39.0(5) . . . . ?
C21A Fe2A C19A C8A -163.8(4) . . . . ?
C22A Fe2A C19A C8A 152.4(4) . . . . ?
C25A Fe2A C19A C8A -3.5(4) . . . . ?
C28A Fe2A C19A C8A 75.1(7) . . . . ?
C26A Fe2A C19A C8A -46.2(5) . . . . ?
C27A Fe2A C19A C20A 44.5(5) . . . . ?
C23A Fe2A C19A C20A -118.1(3) . . . . ?
C24A Fe2A C19A C20A 165.3(3) . . . . ?
C21A Fe2A C19A C20A -37.6(3) . . . . ?
C22A Fe2A C19A C20A -81.4(3) . . . . ?
C25A Fe2A C19A C20A 122.8(3) . . . . ?
C28A Fe2A C19A C20A -158.7(5) . . . . ?
C26A Fe2A C19A C20A 80.0(3) . . . . ?
C19A C8A C5A C4A -8.0(7) . . . . ?
C19A C8A C5A C1A 175.7(4) . . . . ?
C1B C5B C8B C19B -178.5(4) . . . . ?
C4B C5B C8B C19B 8.0(7) . . . . ?
C6B C2B C3B N1B 153.7(4) . . . . ?
C1B C2B C3B N1B -29.1(5) . . . . ?
C4B N1B C3B C2B 56.1(5) . . . . ?
C7B N1B C3B C2B -179.3(4) . . . . ?
C28B Fe2B C21B C22B -111.8(3) . . . . ?
C20B Fe2B C21B C22B 120.3(4) . . . . ?
C23B Fe2B C21B C22B 37.8(2) . . . . ?
C27B Fe2B C21B C22B -155.8(3) . . . . ?
C19B Fe2B C21B C22B 82.1(3) . . . . ?
C24B Fe2B C21B C22B -71.4(4) . . . . ?
C26B Fe2B C21B C22B 173.5(4) . . . . ?
C25B Fe2B C21B C22B -44.1(8) . . . . ?
C28B Fe2B C21B C20B 127.9(3) . . . . ?
C23B Fe2B C21B C20B -82.6(3) . . . . ?
C27B Fe2B C21B C20B 83.8(3) . . . . ?
C19B Fe2B C21B C20B -38.2(3) . . . . ?
C24B Fe2B C21B C20B 168.2(3) . . . . ?
C26B Fe2B C21B C20B 53.2(5) . . . . ?
C22B Fe2B C21B C20B -120.3(4) . . . . ?
C25B Fe2B C21B C20B -164.4(7) . . . . ?
C2A C6A C9A C10A -163.6(4) . . . . ?
C2A C6A C9A C13A 14.2(7) . . . . ?
C2A C6A C9A Fe1A -76.5(6) . . . . ?
C13A Fe1A C9A C10A -118.7(4) . . . . ?
C18A Fe1A C9A C10A 177.7(3) . . . . ?
C12A Fe1A C9A C10A -80.2(3) . . . . ?
C16A Fe1A C9A C10A 53.1(4) . . . . ?
C14A Fe1A C9A C10A 136.5(3) . . . . ?
C11A Fe1A C9A C10A -36.6(3) . . . . ?
C15A Fe1A C9A C10A 92.3(3) . . . . ?
C18A Fe1A C9A C13A -63.6(4) . . . . ?
C12A Fe1A C9A C13A 38.5(3) . . . . ?
C16A Fe1A C9A C13A 171.8(3) . . . . ?
C14A Fe1A C9A C13A -104.8(3) . . . . ?
C11A Fe1A C9A C13A 82.2(3) . . . . ?
C15A Fe1A C9A C13A -149.0(3) . . . . ?
C10A Fe1A C9A C13A 118.7(4) . . . . ?
C13A Fe1A C9A C6A 125.0(5) . . . . ?
C18A Fe1A C9A C6A 61.4(5) . . . . ?
C12A Fe1A C9A C6A 163.5(5) . . . . ?
C16A Fe1A C9A C6A -63.1(5) . . . . ?
C14A Fe1A C9A C6A 20.2(5) . . . . ?
C11A Fe1A C9A C6A -152.8(5) . . . . ?
C15A Fe1A C9A C6A -24.0(5) . . . . ?
C10A Fe1A C9A C6A -116.3(5) . . . . ?
C5B C8B C19B C23B -166.9(4) . . . . ?
C5B C8B C19B C20B 12.0(8) . . . . ?
C5B C8B C19B Fe2B -81.5(6) . . . . ?
C28B Fe2B C19B C23B -156.0(8) . . . . ?
C20B Fe2B C19B C23B -117.9(3) . . . . ?
C27B Fe2B C19B C23B 168.4(3) . . . . ?
C24B Fe2B C19B C23B 48.4(5) . . . . ?
C21B Fe2B C19B C23B -80.2(3) . . . . ?
C26B Fe2B C19B C23B 127.0(3) . . . . ?
C22B Fe2B C19B C23B -36.9(2) . . . . ?
C25B Fe2B C19B C23B 84.1(3) . . . . ?
C28B Fe2B C19B C20B -38.2(9) . . . . ?
C23B Fe2B C19B C20B 117.9(3) . . . . ?
C27B Fe2B C19B C20B -73.8(3) . . . . ?
C24B Fe2B C19B C20B 166.3(4) . . . . ?
C21B Fe2B C19B C20B 37.6(2) . . . . ?
C26B Fe2B C19B C20B -115.1(3) . . . . ?
C22B Fe2B C19B C20B 80.9(3) . . . . ?
C25B Fe2B C19B C20B -158.0(3) . . . . ?
C28B Fe2B C19B C8B 90.2(9) . . . . ?
C20B Fe2B C19B C8B 128.4(4) . . . . ?
C23B Fe2B C19B C8B -113.8(4) . . . . ?
C27B Fe2B C19B C8B 54.6(4) . . . . ?
C24B Fe2B C19B C8B -65.4(6) . . . . ?
C21B Fe2B C19B C8B 166.0(4) . . . . ?
C26B Fe2B C19B C8B 13.3(4) . . . . ?
C22B Fe2B C19B C8B -150.7(4) . . . . ?
C25B Fe2B C19B C8B -29.6(4) . . . . ?
C7B N1B C4B C5B 179.8(4) . . . . ?
C3B N1B C4B C5B -56.4(5) . . . . ?
C8B C5B C4B N1B -157.4(4) . . . . ?
C1B C5B C4B N1B 29.2(6) . . . . ?
C9A C6A C2A C1A -179.5(4) . . . . ?
C9A C6A C2A C3A 3.0(7) . . . . ?
C6A C2A C1A O1A 2.1(6) . . . . ?
C3A C2A C1A O1A 179.6(4) . . . . ?
C6A C2A C1A C5A -177.2(4) . . . . ?
C3A C2A C1A C5A 0.4(6) . . . . ?
C8A C5A C1A O1A -2.6(6) . . . . ?
C4A C5A C1A O1A -179.1(4) . . . . ?
C8A C5A C1A C2A 176.6(4) . . . . ?
C4A C5A C1A C2A 0.1(6) . . . . ?
C13B C9B C10B C11B -0.4(5) . . . . ?
C6B C9B C10B C11B -171.3(4) . . . . ?
Fe1B C9B C10B C11B -60.0(3) . . . . ?
C13B C9B C10B Fe1B 59.6(3) . . . . ?
C6B C9B C10B Fe1B -111.4(4) . . . . ?
C17B Fe1B C10B C11B -165.7(3) . . . . ?
C9B Fe1B C10B C11B 119.1(4) . . . . ?
C13B Fe1B C10B C11B 80.6(3) . . . . ?
C16B Fe1B C10B C11B -124.9(3) . . . . ?
C14B Fe1B C10B C11B -52.8(6) . . . . ?
C15B Fe1B C10B C11B -83.1(3) . . . . ?
C18B Fe1B C10B C11B 167.2(6) . . . . ?
C12B Fe1B C10B C11B 36.9(3) . . . . ?
C17B Fe1B C10B C9B 75.2(3) . . . . ?
C13B Fe1B C10B C9B -38.5(2) . . . . ?
C16B Fe1B C10B C9B 115.9(3) . . . . ?
C14B Fe1B C10B C9B -171.9(4) . . . . ?
C15B Fe1B C10B C9B 157.7(3) . . . . ?
C18B Fe1B C10B C9B 48.1(7) . . . . ?
C11B Fe1B C10B C9B -119.1(4) . . . . ?
C12B Fe1B C10B C9B -82.2(3) . . . . ?
C27A Fe2A C21A C20A -118.7(3) . . . . ?
C23A Fe2A C21A C20A 82.2(3) . . . . ?
C24A Fe2A C21A C20A 167.8(4) . . . . ?
C22A Fe2A C21A C20A 119.6(4) . . . . ?
C25A Fe2A C21A C20A -49.1(7) . . . . ?
C28A Fe2A C21A C20A -160.8(3) . . . . ?
C19A Fe2A C21A C20A 38.2(2) . . . . ?
C26A Fe2A C21A C20A -78.0(3) . . . . ?
C20A Fe2A C21A C22A -119.6(4) . . . . ?
C27A Fe2A C21A C22A 121.7(3) . . . . ?
C23A Fe2A C21A C22A -37.4(2) . . . . ?
C24A Fe2A C21A C22A 48.2(5) . . . . ?
C25A Fe2A C21A C22A -168.6(5) . . . . ?
C28A Fe2A C21A C22A 79.6(3) . . . . ?
C19A Fe2A C21A C22A -81.4(3) . . . . ?
C26A Fe2A C21A C22A 162.4(3) . . . . ?
C17A Fe1A C11A C10A -147.9(3) . . . . ?
C13A Fe1A C11A C10A 81.8(3) . . . . ?
C18A Fe1A C11A C10A 178.8(3) . . . . ?
C12A Fe1A C11A C10A 119.5(4) . . . . ?
C16A Fe1A C11A C10A -105.1(3) . . . . ?
C9A Fe1A C11A C10A 37.2(3) . . . . ?
C15A Fe1A C11A C10A -69.1(4) . . . . ?
C17A Fe1A C11A C12A 92.6(3) . . . . ?
C13A Fe1A C11A C12A -37.7(3) . . . . ?
C18A Fe1A C11A C12A 59.3(4) . . . . ?
C16A Fe1A C11A C12A 135.4(3) . . . . ?
C9A Fe1A C11A C12A -82.2(3) . . . . ?
C15A Fe1A C11A C12A 171.4(3) . . . . ?
C10A Fe1A C11A C12A -119.5(4) . . . . ?
C20A Fe2A C27A C26A 81.6(3) . . . . ?
C23A Fe2A C27A C26A -165.2(5) . . . . ?
C24A Fe2A C27A C26A -81.8(3) . . . . ?
C21A Fe2A C27A C26A 123.4(3) . . . . ?
C22A Fe2A C27A C26A 164.8(3) . . . . ?
C25A Fe2A C27A C26A -37.8(3) . . . . ?
C28A Fe2A C27A C26A -119.6(4) . . . . ?
C19A Fe2A C27A C26A 48.9(6) . . . . ?
C20A Fe2A C27A C28A -158.8(3) . . . . ?
C23A Fe2A C27A C28A -45.6(6) . . . . ?
C24A Fe2A C27A C28A 37.8(3) . . . . ?
C21A Fe2A C27A C28A -117.0(3) . . . . ?
C22A Fe2A C27A C28A -75.5(3) . . . . ?
C25A Fe2A C27A C28A 81.8(3) . . . . ?
C19A Fe2A C27A C28A 168.5(4) . . . . ?
C26A Fe2A C27A C28A 119.6(4) . . . . ?
C8B C5B C1B O1B 4.6(7) . . . . ?
C4B C5B C1B O1B 178.4(5) . . . . ?
C8B C5B C1B C2B -176.3(4) . . . . ?
C4B C5B C1B C2B -2.5(6) . . . . ?
C6B C2B C1B O1B -0.7(7) . . . . ?
C3B C2B C1B O1B -178.1(5) . . . . ?
C6B C2B C1B C5B -179.8(4) . . . . ?
C3B C2B C1B C5B 2.8(6) . . . . ?
C13A Fe1A C18A C17A 133.9(3) . . . . ?
C12A Fe1A C18A C17A 89.3(3) . . . . ?
C16A Fe1A C18A C17A -38.1(3) . . . . ?
C9A Fe1A C18A C17A 173.1(3) . . . . ?
C14A Fe1A C18A C17A -118.9(4) . . . . ?
C11A Fe1A C18A C17A 51.8(5) . . . . ?
C15A Fe1A C18A C17A -81.5(3) . . . . ?
C17A Fe1A C18A C14A 118.9(4) . . . . ?
C13A Fe1A C18A C14A -107.3(3) . . . . ?
C12A Fe1A C18A C14A -151.8(3) . . . . ?
C16A Fe1A C18A C14A 80.8(3) . . . . ?
C9A Fe1A C18A C14A -68.0(4) . . . . ?
C11A Fe1A C18A C14A 170.7(3) . . . . ?
C15A Fe1A C18A C14A 37.3(3) . . . . ?
C10A C11A C12A C13A -0.8(5) . . . . ?
Fe1A C11A C12A C13A 58.6(3) . . . . ?
C10A C11A C12A Fe1A -59.5(3) . . . . ?
C17A Fe1A C12A C11A -101.8(3) . . . . ?
C13A Fe1A C12A C11A 119.9(4) . . . . ?
C18A Fe1A C12A C11A -145.0(3) . . . . ?
C16A Fe1A C12A C11A -64.1(4) . . . . ?
C9A Fe1A C12A C11A 81.3(3) . . . . ?
C14A Fe1A C12A C11A -178.5(3) . . . . ?
C10A Fe1A C12A C11A 37.2(3) . . . . ?
C17A Fe1A C12A C13A 138.3(3) . . . . ?
C18A Fe1A C12A C13A 95.1(3) . . . . ?
C16A Fe1A C12A C13A 176.0(3) . . . . ?
C9A Fe1A C12A C13A -38.6(3) . . . . ?
C14A Fe1A C12A C13A 61.6(5) . . . . ?
C11A Fe1A C12A C13A -119.9(4) . . . . ?
C10A Fe1A C12A C13A -82.7(3) . . . . ?
C19A C23A C22A C21A -0.4(5) . . . . ?
Fe2A C23A C22A C21A -59.3(3) . . . . ?
C19A C23A C22A Fe2A 58.9(3) . . . . ?
C20A C21A C22A C23A 0.4(5) . . . . ?
Fe2A C21A C22A C23A 59.4(3) . . . . ?
C20A C21A C22A Fe2A -59.0(3) . . . . ?
C20A Fe2A C22A C23A -81.8(3) . . . . ?
C27A Fe2A C22A C23A 164.3(3) . . . . ?
C24A Fe2A C22A C23A 81.7(3) . . . . ?
C21A Fe2A C22A C23A -119.3(4) . . . . ?
C25A Fe2A C22A C23A 51.4(6) . . . . ?
C28A Fe2A C22A C23A 123.2(3) . . . . ?
C19A Fe2A C22A C23A -37.2(3) . . . . ?
C26A Fe2A C22A C23A -166.1(5) . . . . ?
C20A Fe2A C22A C21A 37.5(3) . . . . ?
C27A Fe2A C22A C21A -76.4(3) . . . . ?
C23A Fe2A C22A C21A 119.3(4) . . . . ?
C24A Fe2A C22A C21A -159.0(3) . . . . ?
C25A Fe2A C22A C21A 170.7(4) . . . . ?
C28A Fe2A C22A C21A -117.5(3) . . . . ?
C19A Fe2A C22A C21A 82.1(3) . . . . ?
C26A Fe2A C22A C21A -46.8(7) . . . . ?
C10B C9B C13B C12B 0.0(5) . . . . ?
C6B C9B C13B C12B 170.1(4) . . . . ?
Fe1B C9B C13B C12B 59.3(3) . . . . ?
C10B C9B C13B Fe1B -59.3(3) . . . . ?
C6B C9B C13B Fe1B 110.9(4) . . . . ?
C10B Fe1B C13B C12B -81.1(3) . . . . ?
C17B Fe1B C13B C12B 160.9(3) . . . . ?
C9B Fe1B C13B C12B -119.8(4) . . . . ?
C16B Fe1B C13B C12B -163.4(5) . . . . ?
C14B Fe1B C13B C12B 76.4(4) . . . . ?
C15B Fe1B C13B C12B 42.2(9) . . . . ?
C18B Fe1B C13B C12B 118.4(3) . . . . ?
C11B Fe1B C13B C12B -37.1(3) . . . . ?
C10B Fe1B C13B C9B 38.7(2) . . . . ?
C17B Fe1B C13B C9B -79.3(3) . . . . ?
C16B Fe1B C13B C9B -43.5(6) . . . . ?
C14B Fe1B C13B C9B -163.8(3) . . . . ?
C15B Fe1B C13B C9B 162.0(7) . . . . ?
C18B Fe1B C13B C9B -121.8(3) . . . . ?
C11B Fe1B C13B C9B 82.7(3) . . . . ?
C12B Fe1B C13B C9B 119.8(4) . . . . ?
C12A C11A C10A C9A 0.6(5) . . . . ?
Fe1A C11A C10A C9A -58.3(3) . . . . ?
C12A C11A C10A Fe1A 58.9(3) . . . . ?
C13A C9A C10A C11A -0.1(5) . . . . ?
C6A C9A C10A C11A 178.2(4) . . . . ?
Fe1A C9A C10A C11A 58.7(3) . . . . ?
C13A C9A C10A Fe1A -58.7(3) . . . . ?
C6A C9A C10A Fe1A 119.5(4) . . . . ?
C17A Fe1A C10A C11A 52.4(4) . . . . ?
C13A Fe1A C10A C11A -82.1(3) . . . . ?
C12A Fe1A C10A C11A -37.7(3) . . . . ?
C16A Fe1A C10A C11A 89.8(3) . . . . ?
C9A Fe1A C10A C11A -120.5(4) . . . . ?
C14A Fe1A C10A C11A 171.0(3) . . . . ?
C15A Fe1A C10A C11A 133.2(3) . . . . ?
C17A Fe1A C10A C9A 173.0(3) . . . . ?
C13A Fe1A C10A C9A 38.4(3) . . . . ?
C12A Fe1A C10A C9A 82.9(3) . . . . ?
C16A Fe1A C10A C9A -149.6(3) . . . . ?
C14A Fe1A C10A C9A -68.5(4) . . . . ?
C11A Fe1A C10A C9A 120.5(4) . . . . ?
C15A Fe1A C10A C9A -106.2(3) . . . . ?
C17A Fe1A C15A C14A -82.1(3) . . . . ?
C13A Fe1A C15A C14A 56.5(5) . . . . ?
C18A Fe1A C15A C14A -38.0(3) . . . . ?
C16A Fe1A C15A C14A -119.6(4) . . . . ?
C9A Fe1A C15A C14A 95.3(3) . . . . ?
C11A Fe1A C15A C14A 179.7(3) . . . . ?
C10A Fe1A C15A C14A 139.7(3) . . . . ?
C17A Fe1A C15A C16A 37.4(3) . . . . ?
C13A Fe1A C15A C16A 176.1(4) . . . . ?
C18A Fe1A C15A C16A 81.6(3) . . . . ?
C9A Fe1A C15A C16A -145.2(3) . . . . ?
C14A Fe1A C15A C16A 119.6(4) . . . . ?
C11A Fe1A C15A C16A -60.7(4) . . . . ?
C10A Fe1A C15A C16A -100.8(3) . . . . ?
C20B C21B C22B C23B -0.2(5) . . . . ?
Fe2B C21B C22B C23B -58.6(3) . . . . ?
C20B C21B C22B Fe2B 58.4(3) . . . . ?
C28B Fe2B C22B C21B 84.9(4) . . . . ?
C20B Fe2B C22B C21B -37.2(3) . . . . ?
C23B Fe2B C22B C21B -119.1(4) . . . . ?
C27B Fe2B C22B C21B 50.8(6) . . . . ?
C19B Fe2B C22B C21B -81.6(3) . . . . ?
C24B Fe2B C22B C21B 127.0(3) . . . . ?
C26B Fe2B C22B C21B -169.2(7) . . . . ?
C25B Fe2B C22B C21B 165.5(3) . . . . ?
C28B Fe2B C22B C23B -156.0(3) . . . . ?
C20B Fe2B C22B C23B 81.9(3) . . . . ?
C27B Fe2B C22B C23B 170.0(5) . . . . ?
C19B Fe2B C22B C23B 37.5(2) . . . . ?
C24B Fe2B C22B C23B -113.9(3) . . . . ?
C21B Fe2B C22B C23B 119.1(4) . . . . ?
C26B Fe2B C22B C23B -50.1(8) . . . . ?
C25B Fe2B C22B C23B -75.4(3) . . . . ?
C22A C21A C20A C19A -0.2(5) . . . . ?
Fe2A C21A C20A C19A -59.4(3) . . . . ?
C22A C21A C20A Fe2A 59.1(3) . . . . ?
C23A C19A C20A C21A 0.0(4) . . . . ?
C8A C19A C20A C21A -178.3(4) . . . . ?
Fe2A C19A C20A C21A 59.5(3) . . . . ?
C23A C19A C20A Fe2A -59.6(3) . . . . ?
C8A C19A C20A Fe2A 122.2(4) . . . . ?
C27A Fe2A C20A C21A 78.9(3) . . . . ?
C23A Fe2A C20A C21A -80.9(3) . . . . ?
C24A Fe2A C20A C21A -163.1(6) . . . . ?
C22A Fe2A C20A C21A -37.6(3) . . . . ?
C25A Fe2A C20A C21A 162.8(3) . . . . ?
C28A Fe2A C20A C21A 43.9(6) . . . . ?
C19A Fe2A C20A C21A -119.1(4) . . . . ?
C26A Fe2A C20A C21A 121.4(3) . . . . ?
C27A Fe2A C20A C19A -161.9(2) . . . . ?
C23A Fe2A C20A C19A 38.3(2) . . . . ?
C24A Fe2A C20A C19A -44.0(7) . . . . ?
C21A Fe2A C20A C19A 119.1(4) . . . . ?
C22A Fe2A C20A C19A 81.6(3) . . . . ?
C25A Fe2A C20A C19A -78.1(3) . . . . ?
C28A Fe2A C20A C19A 163.1(4) . . . . ?
C26A Fe2A C20A C19A -119.5(3) . . . . ?
C14A C18A C17A C16A 0.6(5) . . . . ?
Fe1A C18A C17A C16A 60.4(3) . . . . ?
C14A C18A C17A Fe1A -59.9(3) . . . . ?
C13A Fe1A C17A C16A 172.7(3) . . . . ?
C18A Fe1A C17A C16A -118.4(4) . . . . ?
C12A Fe1A C17A C16A 135.4(3) . . . . ?
C14A Fe1A C17A C16A -80.4(3) . . . . ?
C11A Fe1A C17A C16A 92.6(3) . . . . ?
C15A Fe1A C17A C16A -37.1(3) . . . . ?
C10A Fe1A C17A C16A 59.6(4) . . . . ?
C13A Fe1A C17A C18A -68.9(4) . . . . ?
C12A Fe1A C17A C18A -106.2(3) . . . . ?
C16A Fe1A C17A C18A 118.4(4) . . . . ?
C14A Fe1A C17A C18A 38.0(3) . . . . ?
C11A Fe1A C17A C18A -149.1(3) . . . . ?
C15A Fe1A C17A C18A 81.3(3) . . . . ?
C10A Fe1A C17A C18A 177.9(3) . . . . ?
C21B C22B C23B C19B -0.1(5) . . . . ?
Fe2B C22B C23B C19B -59.0(3) . . . . ?
C21B C22B C23B Fe2B 58.9(3) . . . . ?
C20B C19B C23B C22B 0.4(5) . . . . ?
C8B C19B C23B C22B 179.6(4) . . . . ?
Fe2B C19B C23B C22B 59.6(3) . . . . ?
C20B C19B C23B Fe2B -59.2(3) . . . . ?
C8B C19B C23B Fe2B 120.0(4) . . . . ?
C28B Fe2B C23B C22B 48.3(6) . . . . ?
C20B Fe2B C23B C22B -81.5(3) . . . . ?
C27B Fe2B C23B C22B -160.9(9) . . . . ?
C19B Fe2B C23B C22B -120.2(4) . . . . ?
C24B Fe2B C23B C22B 82.7(3) . . . . ?
C21B Fe2B C23B C22B -37.5(3) . . . . ?
C26B Fe2B C23B C22B 165.2(3) . . . . ?
C25B Fe2B C23B C22B 124.9(3) . . . . ?
C28B Fe2B C23B C19B 168.5(4) . . . . ?
C20B Fe2B C23B C19B 38.8(2) . . . . ?
C27B Fe2B C23B C19B -40.7(10) . . . . ?
C24B Fe2B C23B C19B -157.1(3) . . . . ?
C21B Fe2B C23B C19B 82.7(3) . . . . ?
C26B Fe2B C23B C19B -74.6(3) . . . . ?
C22B Fe2B C23B C19B 120.2(4) . . . . ?
C25B Fe2B C23B C19B -114.9(3) . . . . ?
C14A C15A C16A C17A 0.5(5) . . . . ?
Fe1A C15A C16A C17A -58.7(3) . . . . ?
C14A C15A C16A Fe1A 59.2(3) . . . . ?
C18A C17A C16A C15A -0.7(5) . . . . ?
Fe1A C17A C16A C15A 59.4(3) . . . . ?
C18A C17A C16A Fe1A -60.1(3) . . . . ?
C17A Fe1A C16A C15A -119.8(4) . . . . ?
C18A Fe1A C16A C15A -81.5(3) . . . . ?
C12A Fe1A C16A C15A 176.1(3) . . . . ?
C9A Fe1A C16A C15A 61.5(4) . . . . ?
C14A Fe1A C16A C15A -37.3(3) . . . . ?
C11A Fe1A C16A C15A 138.4(3) . . . . ?
C10A Fe1A C16A C15A 96.0(3) . . . . ?
C18A Fe1A C16A C17A 38.3(3) . . . . ?
C12A Fe1A C16A C17A -64.0(4) . . . . ?
C9A Fe1A C16A C17A -178.7(3) . . . . ?
C14A Fe1A C16A C17A 82.6(3) . . . . ?
C11A Fe1A C16A C17A -101.8(3) . . . . ?
C15A Fe1A C16A C17A 119.8(4) . . . . ?
C10A Fe1A C16A C17A -144.1(3) . . . . ?
C9B C13B C12B C11B 0.3(5) . . . . ?
Fe1B C13B C12B C11B 59.1(3) . . . . ?
C9B C13B C12B Fe1B -58.7(3) . . . . ?
C10B Fe1B C12B C11B -37.5(3) . . . . ?
C17B Fe1B C12B C11B -164.6(5) . . . . ?
C9B Fe1B C12B C11B -82.1(3) . . . . ?
C13B Fe1B C12B C11B -119.8(4) . . . . ?
C16B Fe1B C12B C11B 37.4(8) . . . . ?
C14B Fe1B C12B C11B 115.9(3) . . . . ?
C15B Fe1B C12B C11B 74.1(4) . . . . ?
C18B Fe1B C12B C11B 159.2(3) . . . . ?
C10B Fe1B C12B C13B 82.4(3) . . . . ?
C17B Fe1B C12B C13B -44.8(6) . . . . ?
C9B Fe1B C12B C13B 37.7(3) . . . . ?
C16B Fe1B C12B C13B 157.2(7) . . . . ?
C14B Fe1B C12B C13B -124.2(3) . . . . ?
C15B Fe1B C12B C13B -166.0(3) . . . . ?
C18B Fe1B C12B C13B -81.0(3) . . . . ?
C11B Fe1B C12B C13B 119.8(4) . . . . ?
C16A C15A C14A C18A -0.2(5) . . . . ?
Fe1A C15A C14A C18A 58.9(3) . . . . ?
C16A C15A C14A Fe1A -59.1(3) . . . . ?
C17A C18A C14A C15A -0.2(5) . . . . ?
Fe1A C18A C14A C15A -59.6(3) . . . . ?
C17A C18A C14A Fe1A 59.3(3) . . . . ?
C17A Fe1A C14A C15A 81.2(3) . . . . ?
C13A Fe1A C14A C15A -149.5(3) . . . . ?
C18A Fe1A C14A C15A 119.2(4) . . . . ?
C12A Fe1A C14A C15A 170.1(3) . . . . ?
C16A Fe1A C14A C15A 37.3(3) . . . . ?
C9A Fe1A C14A C15A -103.9(3) . . . . ?
C10A Fe1A C14A C15A -62.5(4) . . . . ?
C17A Fe1A C14A C18A -38.0(3) . . . . ?
C13A Fe1A C14A C18A 91.3(3) . . . . ?
C12A Fe1A C14A C18A 50.9(5) . . . . ?
C16A Fe1A C14A C18A -81.9(3) . . . . ?
C9A Fe1A C14A C18A 136.9(3) . . . . ?
C15A Fe1A C14A C18A -119.2(4) . . . . ?
C10A Fe1A C14A C18A 178.3(3) . . . . ?
C11A C12A C13A C9A 0.8(5) . . . . ?
Fe1A C12A C13A C9A 60.2(3) . . . . ?
C11A C12A C13A Fe1A -59.4(3) . . . . ?
C10A C9A C13A C12A -0.5(5) . . . . ?
C6A C9A C13A C12A -178.5(4) . . . . ?
Fe1A C9A C13A C12A -60.0(3) . . . . ?
C10A C9A C13A Fe1A 59.5(3) . . . . ?
C6A C9A C13A Fe1A -118.5(4) . . . . ?
C17A Fe1A C13A C12A -61.6(4) . . . . ?
C18A Fe1A C13A C12A -102.3(3) . . . . ?
C9A Fe1A C13A C12A 118.2(4) . . . . ?
C14A Fe1A C13A C12A -146.6(3) . . . . ?
C11A Fe1A C13A C12A 37.2(3) . . . . ?
C15A Fe1A C13A C12A 176.4(4) . . . . ?
C10A Fe1A C13A C12A 80.2(3) . . . . ?
C17A Fe1A C13A C9A -179.8(3) . . . . ?
C18A Fe1A C13A C9A 139.5(3) . . . . ?
C12A Fe1A C13A C9A -118.2(4) . . . . ?
C14A Fe1A C13A C9A 95.2(3) . . . . ?
C11A Fe1A C13A C9A -81.0(3) . . . . ?
C15A Fe1A C13A C9A 58.3(5) . . . . ?
C10A Fe1A C13A C9A -37.9(3) . . . . ?
C28A C27A C26A C25A 0.1(5) . . . . ?
Fe2A C27A C26A C25A 59.5(3) . . . . ?
C28A C27A C26A Fe2A -59.4(3) . . . . ?
C20A Fe2A C26A C27A -116.9(3) . . . . ?
C23A Fe2A C26A C27A 165.7(5) . . . . ?
C24A Fe2A C26A C27A 81.3(3) . . . . ?
C21A Fe2A C26A C27A -74.8(3) . . . . ?
C22A Fe2A C26A C27A -39.8(7) . . . . ?
C25A Fe2A C26A C27A 118.9(4) . . . . ?
C28A Fe2A C26A C27A 37.6(3) . . . . ?
C19A Fe2A C26A C27A -160.1(3) . . . . ?
C20A Fe2A C26A C25A 124.2(3) . . . . ?
C27A Fe2A C26A C25A -118.9(4) . . . . ?
C23A Fe2A C26A C25A 46.7(7) . . . . ?
C24A Fe2A C26A C25A -37.6(3) . . . . ?
C21A Fe2A C26A C25A 166.3(3) . . . . ?
C22A Fe2A C26A C25A -158.7(5) . . . . ?
C28A Fe2A C26A C25A -81.4(3) . . . . ?
C19A Fe2A C26A C25A 81.0(3) . . . . ?
C13B C12B C11B C10B -0.5(5) . . . . ?
Fe1B C12B C11B C10B 58.2(3) . . . . ?
C13B C12B C11B Fe1B -58.7(3) . . . . ?
C9B C10B C11B C12B 0.6(5) . . . . ?
Fe1B C10B C11B C12B -58.9(3) . . . . ?
C9B C10B C11B Fe1B 59.5(3) . . . . ?
C10B Fe1B C11B C12B 120.1(4) . . . . ?
C17B Fe1B C11B C12B 160.5(5) . . . . ?
C9B Fe1B C11B C12B 81.8(3) . . . . ?
C13B Fe1B C11B C12B 37.5(3) . . . . ?
C16B Fe1B C11B C12B -166.8(3) . . . . ?
C14B Fe1B C11B C12B -83.1(3) . . . . ?
C15B Fe1B C11B C12B -125.1(3) . . . . ?
C18B Fe1B C11B C12B -49.6(6) . . . . ?
C17B Fe1B C11B C10B 40.4(7) . . . . ?
C9B Fe1B C11B C10B -38.2(3) . . . . ?
C13B Fe1B C11B C10B -82.6(3) . . . . ?
C16B Fe1B C11B C10B 73.1(4) . . . . ?
C14B Fe1B C11B C10B 156.8(3) . . . . ?
C15B Fe1B C11B C10B 114.8(3) . . . . ?
C18B Fe1B C11B C10B -169.7(5) . . . . ?
C12B Fe1B C11B C10B -120.1(4) . . . . ?
C28B Fe2B C26B C27B -40.1(4) . . . . ?
C20B Fe2B C26B C27B 81.2(4) . . . . ?
C23B Fe2B C26B C27B 167.7(3) . . . . ?
C19B Fe2B C26B C27B 125.4(4) . . . . ?
C24B Fe2B C26B C27B -83.9(4) . . . . ?
C21B Fe2B C26B C27B 43.7(6) . . . . ?
C22B Fe2B C26B C27B -152.6(7) . . . . ?
C25B Fe2B C26B C27B -120.5(5) . . . . ?
C28B Fe2B C26B C25B 80.3(4) . . . . ?
C20B Fe2B C26B C25B -158.3(3) . . . . ?
C23B Fe2B C26B C25B -71.8(4) . . . . ?
C27B Fe2B C26B C25B 120.5(5) . . . . ?
C19B Fe2B C26B C25B -114.1(3) . . . . ?
C24B Fe2B C26B C25B 36.6(3) . . . . ?
C21B Fe2B C26B C25B 164.1(4) . . . . ?
C22B Fe2B C26B C25B -32.1(9) . . . . ?
C26A C27A C28A C24A 0.1(5) . . . . ?
Fe2A C27A C28A C24A -59.4(3) . . . . ?
C26A C27A C28A Fe2A 59.5(3) . . . . ?
C20A Fe2A C28A C24A 167.9(4) . . . . ?
C27A Fe2A C28A C24A 118.9(4) . . . . ?
C23A Fe2A C28A C24A -78.5(4) . . . . ?
C21A Fe2A C28A C24A -160.7(3) . . . . ?
C22A Fe2A C28A C24A -118.8(3) . . . . ?
C25A Fe2A C28A C24A 37.9(3) . . . . ?
C19A Fe2A C28A C24A -47.8(7) . . . . ?
C26A Fe2A C28A C24A 81.6(3) . . . . ?
C20A Fe2A C28A C27A 49.0(6) . . . . ?
C23A Fe2A C28A C27A 162.6(3) . . . . ?
C24A Fe2A C28A C27A -118.9(4) . . . . ?
C21A Fe2A C28A C27A 80.4(3) . . . . ?
C22A Fe2A C28A C27A 122.3(3) . . . . ?
C25A Fe2A C28A C27A -81.0(3) . . . . ?
C19A Fe2A C28A C27A -166.7(5) . . . . ?
C26A Fe2A C28A C27A -37.3(3) . . . . ?
C27B C26B C25B C24B 0.1(6) . . . . ?
Fe2B C26B C25B C24B -58.7(4) . . . . ?
C27B C26B C25B Fe2B 58.8(4) . . . . ?
C28B Fe2B C25B C24B 37.9(4) . . . . ?
C20B Fe2B C25B C24B 169.0(4) . . . . ?
C23B Fe2B C25B C24B -111.3(3) . . . . ?
C27B Fe2B C25B C24B 83.4(4) . . . . ?
C19B Fe2B C25B C24B -155.0(3) . . . . ?
C21B Fe2B C25B C24B -35.7(9) . . . . ?
C26B Fe2B C25B C24B 120.2(5) . . . . ?
C22B Fe2B C25B C24B -69.7(4) . . . . ?
C28B Fe2B C25B C26B -82.3(4) . . . . ?
C20B Fe2B C25B C26B 48.8(6) . . . . ?
C23B Fe2B C25B C26B 128.5(3) . . . . ?
C27B Fe2B C25B C26B -36.7(3) . . . . ?
C19B Fe2B C25B C26B 84.8(3) . . . . ?
C24B Fe2B C25B C26B -120.2(5) . . . . ?
C21B Fe2B C25B C26B -155.9(6) . . . . ?
C22B Fe2B C25B C26B 170.1(3) . . . . ?
C10B Fe1B C17B C18B -167.0(3) . . . . ?
C9B Fe1B C17B C18B -125.2(3) . . . . ?
C13B Fe1B C17B C18B -82.8(3) . . . . ?
C16B Fe1B C17B C18B 119.2(5) . . . . ?
C14B Fe1B C17B C18B 37.8(3) . . . . ?
C15B Fe1B C17B C18B 81.2(4) . . . . ?
C11B Fe1B C17B C18B 162.2(6) . . . . ?
C12B Fe1B C17B C18B -50.5(6) . . . . ?
C10B Fe1B C17B C16B 73.8(4) . . . . ?
C9B Fe1B C17B C16B 115.6(3) . . . . ?
C13B Fe1B C17B C16B 158.0(3) . . . . ?
C14B Fe1B C17B C16B -81.4(4) . . . . ?
C15B Fe1B C17B C16B -38.0(4) . . . . ?
C18B Fe1B C17B C16B -119.2(5) . . . . ?
C11B Fe1B C17B C16B 43.0(8) . . . . ?
C12B Fe1B C17B C16B -169.7(5) . . . . ?
C6A C2A C3A N1A 145.0(4) . . . . ?
C1A C2A C3A N1A -32.4(6) . . . . ?
C7A N1A C3A C2A -171.1(4) . . . . ?
C4A N1A C3A C2A 64.3(6) . . . . ?
C26B C25B C24B C28B -0.6(6) . . . . ?
Fe2B C25B C24B C28B -59.3(4) . . . . ?
C26B C25B C24B Fe2B 58.7(3) . . . . ?
C28B Fe2B C24B C25B -119.0(5) . . . . ?
C20B Fe2B C24B C25B -162.8(6) . . . . ?
C23B Fe2B C24B C25B 86.1(3) . . . . ?
C27B Fe2B C24B C25B -80.3(4) . . . . ?
C19B Fe2B C24B C25B 52.3(6) . . . . ?
C21B Fe2B C24B C25B 168.0(3) . . . . ?
C26B Fe2B C24B C25B -37.1(3) . . . . ?
C22B Fe2B C24B C25B 128.3(3) . . . . ?
C20B Fe2B C24B C28B -43.8(9) . . . . ?
C23B Fe2B C24B C28B -154.9(3) . . . . ?
C27B Fe2B C24B C28B 38.7(3) . . . . ?
C19B Fe2B C24B C28B 171.3(4) . . . . ?
C21B Fe2B C24B C28B -73.0(4) . . . . ?
C26B Fe2B C24B C28B 81.9(4) . . . . ?
C22B Fe2B C24B C28B -112.7(3) . . . . ?
C25B Fe2B C24B C28B 119.0(5) . . . . ?
C16B C17B C18B C14B 0.7(6) . . . . ?
Fe1B C17B C18B C14B -59.0(3) . . . . ?
C16B C17B C18B Fe1B 59.7(4) . . . . ?
C10B Fe1B C18B C17B 35.9(8) . . . . ?
C9B Fe1B C18B C17B 72.8(3) . . . . ?
C13B Fe1B C18B C17B 115.8(3) . . . . ?
C16B Fe1B C18B C17B -38.0(3) . . . . ?
C14B Fe1B C18B C17B -119.6(5) . . . . ?
C15B Fe1B C18B C17B -82.0(3) . . . . ?
C11B Fe1B C18B C17B -165.8(5) . . . . ?
C12B Fe1B C18B C17B 158.6(3) . . . . ?
C10B Fe1B C18B C14B 155.5(6) . . . . ?
C17B Fe1B C18B C14B 119.6(5) . . . . ?
C9B Fe1B C18B C14B -167.7(3) . . . . ?
C13B Fe1B C18B C14B -124.7(3) . . . . ?
C16B Fe1B C18B C14B 81.6(4) . . . . ?
C15B Fe1B C18B C14B 37.6(3) . . . . ?
C11B Fe1B C18B C14B -46.2(7) . . . . ?
C12B Fe1B C18B C14B -81.9(4) . . . . ?
C27A C26A C25A C24A -0.3(5) . . . . ?
Fe2A C26A C25A C24A 59.2(3) . . . . ?
C27A C26A C25A Fe2A -59.4(3) . . . . ?
C20A Fe2A C25A C26A -75.5(3) . . . . ?
C27A Fe2A C25A C26A 37.7(3) . . . . ?
C23A Fe2A C25A C26A -161.7(3) . . . . ?
C24A Fe2A C25A C26A 119.5(4) . . . . ?
C21A Fe2A C25A C26A -38.2(7) . . . . ?
C22A Fe2A C25A C26A 161.2(4) . . . . ?
C28A Fe2A C25A C26A 81.7(3) . . . . ?
C19A Fe2A C25A C26A -118.6(3) . . . . ?
C20A Fe2A C25A C24A 165.0(3) . . . . ?
C27A Fe2A C25A C24A -81.8(3) . . . . ?
C23A Fe2A C25A C24A 78.8(3) . . . . ?
C21A Fe2A C25A C24A -157.7(5) . . . . ?
C22A Fe2A C25A C24A 41.7(6) . . . . ?
C28A Fe2A C25A C24A -37.8(3) . . . . ?
C19A Fe2A C25A C24A 121.9(3) . . . . ?
C26A Fe2A C25A C24A -119.5(4) . . . . ?
C8A C5A C4A N1A -145.0(4) . . . . ?
C1A C5A C4A N1A 31.3(6) . . . . ?
C7A N1A C4A C5A 172.0(5) . . . . ?
C3A N1A C4A C5A -64.4(6) . . . . ?
C22B C21B C20B C19B 0.5(5) . . . . ?
Fe2B C21B C20B C19B 59.7(3) . . . . ?
C22B C21B C20B Fe2B -59.3(3) . . . . ?
C23B C19B C20B C21B -0.5(5) . . . . ?
C8B C19B C20B C21B -179.6(5) . . . . ?
Fe2B C19B C20B C21B -60.0(3) . . . . ?
C23B C19B C20B Fe2B 59.5(3) . . . . ?
C8B C19B C20B Fe2B -119.6(5) . . . . ?
C28B Fe2B C20B C21B -71.6(4) . . . . ?
C23B Fe2B C20B C21B 80.5(3) . . . . ?
C27B Fe2B C20B C21B -114.2(3) . . . . ?
C19B Fe2B C20B C21B 119.1(4) . . . . ?
C24B Fe2B C20B C21B -37.3(9) . . . . ?
C26B Fe2B C20B C21B -156.2(3) . . . . ?
C22B Fe2B C20B C21B 36.8(3) . . . . ?
C25B Fe2B C20B C21B 169.3(4) . . . . ?
C28B Fe2B C20B C19B 169.4(3) . . . . ?
C23B Fe2B C20B C19B -38.6(2) . . . . ?
C27B Fe2B C20B C19B 126.7(3) . . . . ?
C24B Fe2B C20B C19B -156.3(7) . . . . ?
C21B Fe2B C20B C19B -119.1(4) . . . . ?
C26B Fe2B C20B C19B 84.7(3) . . . . ?
C22B Fe2B C20B C19B -82.3(3) . . . . ?
C25B Fe2B C20B C19B 50.3(6) . . . . ?
C27A C28A C24A C25A -0.3(5) . . . . ?
Fe2A C28A C24A C25A -59.6(3) . . . . ?
C27A C28A C24A Fe2A 59.3(3) . . . . ?
C26A C25A C24A C28A 0.3(5) . . . . ?
Fe2A C25A C24A C28A 59.6(3) . . . . ?
C26A C25A C24A Fe2A -59.3(3) . . . . ?
C20A Fe2A C24A C28A -163.3(6) . . . . ?
C27A Fe2A C24A C28A -37.9(3) . . . . ?
C23A Fe2A C24A C28A 120.7(3) . . . . ?
C21A Fe2A C24A C28A 44.0(6) . . . . ?
C22A Fe2A C24A C28A 78.5(3) . . . . ?
C25A Fe2A C24A C28A -119.0(4) . . . . ?
C19A Fe2A C24A C28A 162.7(3) . . . . ?
C26A Fe2A C24A C28A -81.5(3) . . . . ?
C20A Fe2A C24A C25A -44.3(8) . . . . ?
C27A Fe2A C24A C25A 81.1(3) . . . . ?
C23A Fe2A C24A C25A -120.4(3) . . . . ?
C21A Fe2A C24A C25A 163.0(4) . . . . ?
C22A Fe2A C24A C25A -162.6(3) . . . . ?
C28A Fe2A C24A C25A 119.0(4) . . . . ?
C19A Fe2A C24A C25A -78.4(3) . . . . ?
C26A Fe2A C24A C25A 37.4(3) . . . . ?
C18B C17B C16B C15B -0.4(6) . . . . ?
Fe1B C17B C16B C15B 59.7(4) . . . . ?
C18B C17B C16B Fe1B -60.1(3) . . . . ?
C10B Fe1B C16B C15B 117.1(4) . . . . ?
C17B Fe1B C16B C15B -118.7(6) . . . . ?
C9B Fe1B C16B C15B 159.9(4) . . . . ?
C13B Fe1B C16B C15B -168.9(5) . . . . ?
C14B Fe1B C16B C15B -37.2(4) . . . . ?
C18B Fe1B C16B C15B -81.4(4) . . . . ?
C11B Fe1B C16B C15B 76.5(5) . . . . ?
C12B Fe1B C16B C15B 48.0(9) . . . . ?
C10B Fe1B C16B C17B -124.2(3) . . . . ?
C9B Fe1B C16B C17B -81.4(4) . . . . ?
C13B Fe1B C16B C17B -50.2(7) . . . . ?
C14B Fe1B C16B C17B 81.5(4) . . . . ?
C15B Fe1B C16B C17B 118.7(6) . . . . ?
C18B Fe1B C16B C17B 37.3(3) . . . . ?
C11B Fe1B C16B C17B -164.8(3) . . . . ?
C12B Fe1B C16B C17B 166.8(6) . . . . ?
C17B C16B C15B C14B -0.1(6) . . . . ?
Fe1B C16B C15B C14B 59.2(4) . . . . ?
C17B C16B C15B Fe1B -59.3(4) . . . . ?
C10B Fe1B C15B C14B 160.7(3) . . . . ?
C17B Fe1B C15B C14B -81.5(4) . . . . ?
C9B Fe1B C15B C14B -163.8(4) . . . . ?
C13B Fe1B C15B C14B 44.3(9) . . . . ?
C16B Fe1B C15B C14B -119.6(5) . . . . ?
C18B Fe1B C15B C14B -38.1(3) . . . . ?
C11B Fe1B C15B C14B 117.7(3) . . . . ?
C12B Fe1B C15B C14B 77.0(4) . . . . ?
C10B Fe1B C15B C16B -79.7(4) . . . . ?
C17B Fe1B C15B C16B 38.1(4) . . . . ?
C9B Fe1B C15B C16B -44.2(7) . . . . ?
C13B Fe1B C15B C16B 163.9(7) . . . . ?
C14B Fe1B C15B C16B 119.6(5) . . . . ?
C18B Fe1B C15B C16B 81.5(4) . . . . ?
C11B Fe1B C15B C16B -122.7(4) . . . . ?
C12B Fe1B C15B C16B -163.5(3) . . . . ?
C16B C15B C14B C18B 0.6(6) . . . . ?
Fe1B C15B C14B C18B 59.6(3) . . . . ?
C16B C15B C14B Fe1B -59.0(4) . . . . ?
C17B C18B C14B C15B -0.8(6) . . . . ?
Fe1B C18B C14B C15B -59.7(4) . . . . ?
C17B C18B C14B Fe1B 58.9(3) . . . . ?
C10B Fe1B C14B C15B -42.9(6) . . . . ?
C17B Fe1B C14B C15B 81.8(3) . . . . ?
C9B Fe1B C14B C15B 155.7(6) . . . . ?
C13B Fe1B C14B C15B -165.3(3) . . . . ?
C16B Fe1B C14B C15B 37.6(3) . . . . ?
C18B Fe1B C14B C15B 118.9(4) . . . . ?
C11B Fe1B C14B C15B -80.5(4) . . . . ?
C12B Fe1B C14B C15B -123.3(3) . . . . ?
C10B Fe1B C14B C18B -161.8(4) . . . . ?
C17B Fe1B C14B C18B -37.1(3) . . . . ?
C9B Fe1B C14B C18B 36.8(8) . . . . ?
C13B Fe1B C14B C18B 75.8(4) . . . . ?
C16B Fe1B C14B C18B -81.3(3) . . . . ?
C15B Fe1B C14B C18B -118.9(4) . . . . ?
C11B Fe1B C14B C18B 160.6(3) . . . . ?
C12B Fe1B C14B C18B 117.9(3) . . . . ?
C25B C26B C27B C28B 0.4(6) . . . . ?
Fe2B C26B C27B C28B 59.7(4) . . . . ?
C25B C26B C27B Fe2B -59.3(4) . . . . ?
C28B Fe2B C27B C26B 116.7(5) . . . . ?
C20B Fe2B C27B C26B -117.0(3) . . . . ?
C23B Fe2B C27B C26B -42.6(11) . . . . ?
C19B Fe2B C27B C26B -75.2(4) . . . . ?
C24B Fe2B C27B C26B 79.5(4) . . . . ?
C21B Fe2B C27B C26B -160.0(3) . . . . ?
C22B Fe2B C27B C26B 164.9(4) . . . . ?
C25B Fe2B C27B C26B 36.8(3) . . . . ?
C20B Fe2B C27B C28B 126.3(4) . . . . ?
C23B Fe2B C27B C28B -159.3(8) . . . . ?
C19B Fe2B C27B C28B 168.1(3) . . . . ?
C24B Fe2B C27B C28B -37.2(4) . . . . ?
C21B Fe2B C27B C28B 83.3(4) . . . . ?
C26B Fe2B C27B C28B -116.7(5) . . . . ?
C22B Fe2B C27B C28B 48.2(7) . . . . ?
C25B Fe2B C27B C28B -79.9(4) . . . . ?
C25B C24B C28B C27B 0.8(6) . . . . ?
Fe2B C24B C28B C27B -59.6(4) . . . . ?
C25B C24B C28B Fe2B 60.4(4) . . . . ?
C26B C27B C28B C24B -0.7(6) . . . . ?
Fe2B C27B C28B C24B 60.2(4) . . . . ?
C26B C27B C28B Fe2B -61.0(4) . . . . ?
C20B Fe2B C28B C24B 166.3(3) . . . . ?
C23B Fe2B C28B C24B 50.6(6) . . . . ?
C27B Fe2B C28B C24B -119.1(5) . . . . ?
C19B Fe2B C28B C24B -162.9(7) . . . . ?
C21B Fe2B C28B C24B 125.9(3) . . . . ?
C26B Fe2B C28B C24B -80.8(3) . . . . ?
C22B Fe2B C28B C24B 83.6(4) . . . . ?
C25B Fe2B C28B C24B -37.2(3) . . . . ?
C20B Fe2B C28B C27B -74.6(4) . . . . ?
C23B Fe2B C28B C27B 169.7(4) . . . . ?
C19B Fe2B C28B C27B -43.8(10) . . . . ?
C24B Fe2B C28B C27B 119.1(5) . . . . ?
C21B Fe2B C28B C27B -115.0(4) . . . . ?
C26B Fe2B C28B C27B 38.3(3) . . . . ?
C22B Fe2B C28B C27B -157.3(3) . . . . ?
C25B Fe2B C28B C27B 81.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.106
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1049835'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 Fe2 N O'
_chemical_formula_sum            'C29 H29 Fe2 N O'
_chemical_formula_weight         519.23

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   6.012(3)
_cell_length_b                   12.956(6)
_cell_length_c                   14.400(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.957(8)
_cell_angle_gamma                90.00
_cell_volume                     1117.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1200
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.63

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10471
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4391
_reflns_number_gt                3235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'

_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)+(0.0540P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.47841(11) 0.42380(8) 0.36201(5) 0.0175(2) Uani 1 1 d . . .
Fe1 Fe 0.98759(11) 0.42894(8) -0.28610(5) 0.0180(2) Uani 1 1 d . . .
C8 C 0.8060(9) 0.5172(5) 0.2268(4) 0.0202(9) Uani 1 1 d . . .
H8A H 0.9332 0.4750 0.2420 0.024 Uiso 1 1 calc R . .
C22 C 0.3701(11) 0.5715(5) 0.3911(5) 0.0233(16) Uani 1 1 d . . .
H22A H 0.2187 0.5900 0.4097 0.028 Uiso 1 1 calc R . .
C10 C 0.8982(11) 0.5781(5) -0.2518(5) 0.0218(16) Uani 1 1 d . . .
H10A H 0.7449 0.6019 -0.2400 0.026 Uiso 1 1 calc R . .
C11 C 0.9897(11) 0.5777(5) -0.3389(5) 0.0233(17) Uani 1 1 d . . .
H11A H 0.9112 0.6009 -0.3994 0.028 Uiso 1 1 calc R . .
C19 C 0.6627(10) 0.5357(5) 0.3022(4) 0.0187(13) Uani 1 1 d . . .
C23 C 0.4321(11) 0.5651(5) 0.2979(6) 0.0237(16) Uani 1 1 d . . .
H23A H 0.3331 0.5797 0.2399 0.028 Uiso 1 1 calc R . .
C20 C 0.7384(10) 0.5221(5) 0.3994(4) 0.0201(13) Uani 1 1 d . . .
H20A H 0.8921 0.5012 0.4244 0.024 Uiso 1 1 calc R . .
C9 C 1.0641(9) 0.5353(5) -0.1827(5) 0.0202(9) Uani 1 1 d . . .
C21 C 0.5585(11) 0.5447(5) 0.4531(5) 0.0250(15) Uani 1 1 d . . .
H21A H 0.5624 0.5415 0.5226 0.030 Uiso 1 1 calc R . .
C13 C 1.2548(10) 0.5104(5) -0.2320(4) 0.0215(14) Uani 1 1 d . . .
H13A H 1.3984 0.4805 -0.2037 0.026 Uiso 1 1 calc R . .
C12 C 1.2080(12) 0.5388(6) -0.3269(5) 0.0283(16) Uani 1 1 d . . .
H12A H 1.3114 0.5303 -0.3772 0.034 Uiso 1 1 calc R . .
C5 C 0.7802(9) 0.5525(4) 0.1382(4) 0.0165(13) Uani 1 1 d . . .
O1 O 1.1112(7) 0.4686(3) 0.1016(3) 0.0243(10) Uani 1 1 d . . .
N1 N 0.6886(7) 0.6934(4) 0.0318(4) 0.0174(11) Uani 1 1 d . . .
C2 C 0.9158(9) 0.5563(5) -0.0243(4) 0.0186(13) Uani 1 1 d . . .
C26 C 0.2094(10) 0.3257(5) 0.3589(5) 0.0235(15) Uani 1 1 d . . .
H26A H 0.0513 0.3458 0.3662 0.028 Uiso 1 1 calc R . .
C4 C 0.6005(10) 0.6268(5) 0.1012(4) 0.0187(13) Uani 1 1 d . . .
H4A H 0.4700 0.5881 0.0728 0.022 Uiso 1 1 calc R . .
H4B H 0.5512 0.6691 0.1529 0.022 Uiso 1 1 calc R . .
C6 C 1.0534(9) 0.5162(5) -0.0838(4) 0.0204(13) Uani 1 1 d . . .
H6A H 1.1597 0.4681 -0.0570 0.025 Uiso 1 1 calc R . .
C1 C 0.9508(9) 0.5220(5) 0.0741(4) 0.0170(13) Uani 1 1 d . . .
C27 C 0.3127(11) 0.3205(5) 0.2734(5) 0.0245(15) Uani 1 1 d . . .
H27A H 0.2396 0.3360 0.2099 0.029 Uiso 1 1 calc R . .
C3 C 0.7368(10) 0.6363(5) -0.0508(4) 0.0209(14) Uani 1 1 d . . .
H3A H 0.7892 0.6842 -0.0978 0.025 Uiso 1 1 calc R . .
H3B H 0.5996 0.6018 -0.0782 0.025 Uiso 1 1 calc R . .
C7 C 0.5468(10) 0.7848(5) 0.0086(5) 0.0209(14) Uani 1 1 d . . .
H7A H 0.6124 0.8258 -0.0373 0.031 Uiso 1 1 d R . .
H7B H 0.5358 0.8250 0.0640 0.031 Uiso 1 1 d R . .
C15 C 0.7557(11) 0.3226(5) -0.2537(5) 0.0311(17) Uani 1 1 d . . .
H15A H 0.6403 0.3337 -0.2087 0.037 Uiso 1 1 calc R . .
C18 C 1.0803(12) 0.2799(5) -0.3140(6) 0.0291(17) Uani 1 1 d . . .
H18A H 1.2360 0.2553 -0.3203 0.035 Uiso 1 1 calc R . .
C28 C 0.5317(12) 0.2884(5) 0.2941(5) 0.0246(17) Uani 1 1 d . . .
H28A H 0.6436 0.2785 0.2474 0.029 Uiso 1 1 calc R . .
C16 C 0.7283(11) 0.3439(5) -0.3473(6) 0.0365(19) Uani 1 1 d . . .
H16A H 0.5900 0.3724 -0.3815 0.044 Uiso 1 1 calc R . .
C25 C 0.3726(11) 0.2966(5) 0.4322(5) 0.0252(16) Uani 1 1 d . . .
H25A H 0.3491 0.2935 0.5001 0.030 Uiso 1 1 calc R . .
C24 C 0.5737(11) 0.2724(5) 0.3919(5) 0.0297(16) Uani 1 1 d . . .
H24A H 0.7173 0.2491 0.4257 0.036 Uiso 1 1 calc R . .
C17 C 0.9300(13) 0.3196(6) -0.3873(6) 0.0365(19) Uani 1 1 d . . .
H17A H 0.9586 0.3264 -0.4544 0.044 Uiso 1 1 calc R . .
C14 C 0.9729(11) 0.2839(6) -0.2304(5) 0.0245(16) Uani 1 1 d . . .
H14A H 1.0371 0.2616 -0.1672 0.029 Uiso 1 1 calc R . .
C29 C 0.3058(10) 0.7648(6) -0.0274(5) 0.0326(17) Uani 1 1 d . . .
H29A H 0.2318 0.8306 -0.0434 0.049 Uiso 1 1 calc R . .
H29B H 0.2285 0.7301 0.0210 0.049 Uiso 1 1 calc R . .
H29C H 0.3017 0.7210 -0.0829 0.049 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
Fe2 C28 2.047(7) . ?
Fe2 C27 2.048(6) . ?
Fe2 C20 2.052(6) . ?
Fe2 C26 2.055(6) . ?
Fe2 C19 2.058(6) . ?
Fe2 C23 2.059(7) . ?
Fe2 C25 2.062(6) . ?
Fe2 C21 2.072(7) . ?
Fe2 C22 2.075(7) . ?
Fe2 C24 2.078(7) . ?
Fe1 C13 2.021(6) . ?
Fe1 C17 2.040(8) . ?
Fe1 C15 2.042(7) . ?
Fe1 C16 2.046(7) . ?
Fe1 C14 2.048(7) . ?
Fe1 C9 2.052(6) . ?
Fe1 C18 2.059(7) . ?
Fe1 C12 2.065(7) . ?
Fe1 C11 2.073(7) . ?
Fe1 C10 2.077(7) . ?
C8 C5 1.351(8) . ?
C8 C19 1.463(9) . ?
C8 H8A 0.9500 . ?
C22 C21 1.423(10) . ?
C22 C23 1.426(10) . ?
C22 H22A 1.0000 . ?
C10 C11 1.412(10) . ?
C10 C9 1.457(9) . ?
C10 H10A 1.0000 . ?
C11 C12 1.403(10) . ?
C11 H11A 1.0000 . ?
C19 C23 1.435(9) . ?
C19 C20 1.444(9) . ?
C23 H23A 1.0000 . ?
C20 C21 1.413(8) . ?
C20 H20A 1.0000 . ?
C9 C13 1.436(8) . ?
C9 C6 1.452(9) . ?
C21 H21A 1.0000 . ?
C13 C12 1.420(9) . ?
C13 H13A 1.0000 . ?
C12 H12A 1.0000 . ?
C5 C1 1.492(8) . ?
C5 C4 1.510(8) . ?
O1 C1 1.225(7) . ?
N1 C3 1.450(8) . ?
N1 C4 1.455(7) . ?
N1 C7 1.480(7) . ?
C2 C6 1.346(8) . ?
C2 C1 1.483(8) . ?
C2 C3 1.519(8) . ?
C26 C25 1.428(9) . ?
C26 C27 1.428(9) . ?
C26 H26A 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9500 . ?
C27 C28 1.389(9) . ?
C27 H27A 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 C29 1.518(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C15 C16 1.371(10) . ?
C15 C14 1.412(9) . ?
C15 H15A 1.0000 . ?
C18 C14 1.415(11) . ?
C18 C17 1.425(11) . ?
C18 H18A 1.0000 . ?
C28 C24 1.424(10) . ?
C28 H28A 1.0000 . ?
C16 C17 1.422(10) . ?
C16 H16A 1.0000 . ?
C25 C24 1.421(10) . ?
C25 H25A 1.0000 . ?
C24 H24A 1.0000 . ?
C17 H17A 1.0000 . ?
C14 H14A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C28 Fe2 C27 39.6(3) . . ?
C28 Fe2 C20 120.7(3) . . ?
C27 Fe2 C20 152.6(3) . . ?
C28 Fe2 C26 67.4(3) . . ?
C27 Fe2 C26 40.7(3) . . ?
C20 Fe2 C26 166.0(3) . . ?
C28 Fe2 C19 106.9(3) . . ?
C27 Fe2 C19 116.8(3) . . ?
C20 Fe2 C19 41.1(2) . . ?
C26 Fe2 C19 151.4(3) . . ?
C28 Fe2 C23 124.6(3) . . ?
C27 Fe2 C23 105.2(3) . . ?
C20 Fe2 C23 68.6(3) . . ?
C26 Fe2 C23 117.7(3) . . ?
C19 Fe2 C23 40.8(2) . . ?
C28 Fe2 C25 67.5(3) . . ?
C27 Fe2 C25 68.2(3) . . ?
C20 Fe2 C25 128.9(3) . . ?
C26 Fe2 C25 40.6(3) . . ?
C19 Fe2 C25 165.5(3) . . ?
C23 Fe2 C25 153.5(3) . . ?
C28 Fe2 C21 155.8(3) . . ?
C27 Fe2 C21 164.2(3) . . ?
C20 Fe2 C21 40.1(2) . . ?
C26 Fe2 C21 128.4(2) . . ?
C19 Fe2 C21 68.2(3) . . ?
C23 Fe2 C21 68.1(3) . . ?
C25 Fe2 C21 111.0(3) . . ?
C28 Fe2 C22 162.0(3) . . ?
C27 Fe2 C22 125.7(3) . . ?
C20 Fe2 C22 67.7(3) . . ?
C26 Fe2 C22 108.3(2) . . ?
C19 Fe2 C22 68.0(2) . . ?
C23 Fe2 C22 40.4(3) . . ?
C25 Fe2 C22 121.5(3) . . ?
C21 Fe2 C22 40.1(3) . . ?
C28 Fe2 C24 40.4(3) . . ?
C27 Fe2 C24 67.8(3) . . ?
C20 Fe2 C24 110.0(3) . . ?
C26 Fe2 C24 67.9(3) . . ?
C19 Fe2 C24 127.1(3) . . ?
C23 Fe2 C24 163.1(3) . . ?
C25 Fe2 C24 40.1(3) . . ?
C21 Fe2 C24 122.5(3) . . ?
C22 Fe2 C24 156.1(3) . . ?
C13 Fe1 C17 135.9(3) . . ?
C13 Fe1 C15 143.1(3) . . ?
C17 Fe1 C15 67.5(3) . . ?
C13 Fe1 C16 176.6(3) . . ?
C17 Fe1 C16 40.7(3) . . ?
C15 Fe1 C16 39.2(3) . . ?
C13 Fe1 C14 112.8(3) . . ?
C17 Fe1 C14 68.4(3) . . ?
C15 Fe1 C14 40.4(3) . . ?
C16 Fe1 C14 67.5(3) . . ?
C13 Fe1 C9 41.3(2) . . ?
C17 Fe1 C9 176.6(3) . . ?
C15 Fe1 C9 113.7(3) . . ?
C16 Fe1 C9 142.1(3) . . ?
C14 Fe1 C9 110.3(3) . . ?
C13 Fe1 C18 110.2(3) . . ?
C17 Fe1 C18 40.7(3) . . ?
C15 Fe1 C18 67.3(3) . . ?
C16 Fe1 C18 67.6(3) . . ?
C14 Fe1 C18 40.3(3) . . ?
C9 Fe1 C18 136.4(3) . . ?
C13 Fe1 C12 40.7(3) . . ?
C17 Fe1 C12 110.4(3) . . ?
C15 Fe1 C12 176.1(3) . . ?
C16 Fe1 C12 137.1(3) . . ?
C14 Fe1 C12 142.6(3) . . ?
C9 Fe1 C12 68.6(3) . . ?
C18 Fe1 C12 113.6(3) . . ?
C13 Fe1 C11 68.0(3) . . ?
C17 Fe1 C11 112.9(3) . . ?
C15 Fe1 C11 137.5(3) . . ?
C16 Fe1 C11 111.8(3) . . ?
C14 Fe1 C11 177.3(3) . . ?
C9 Fe1 C11 68.5(3) . . ?
C18 Fe1 C11 142.2(3) . . ?
C12 Fe1 C11 39.6(3) . . ?
C13 Fe1 C10 68.6(3) . . ?
C17 Fe1 C10 141.7(3) . . ?
C15 Fe1 C10 112.2(3) . . ?
C16 Fe1 C10 113.6(3) . . ?
C14 Fe1 C10 137.7(2) . . ?
C9 Fe1 C10 41.3(3) . . ?
C18 Fe1 C10 177.5(3) . . ?
C12 Fe1 C10 67.1(3) . . ?
C11 Fe1 C10 39.8(3) . . ?
C5 C8 C19 128.1(6) . . ?
C5 C8 H8A 115.9 . . ?
C19 C8 H8A 115.9 . . ?
C21 C22 C23 108.5(5) . . ?
C21 C22 Fe2 69.8(4) . . ?
C23 C22 Fe2 69.2(4) . . ?
C21 C22 H22A 125.7 . . ?
C23 C22 H22A 125.7 . . ?
Fe2 C22 H22A 125.7 . . ?
C11 C10 C9 108.0(6) . . ?
C11 C10 Fe1 69.9(4) . . ?
C9 C10 Fe1 68.4(4) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C12 C11 C10 108.9(6) . . ?
C12 C11 Fe1 69.9(4) . . ?
C10 C11 Fe1 70.3(4) . . ?
C12 C11 H11A 125.5 . . ?
C10 C11 H11A 125.5 . . ?
Fe1 C11 H11A 125.5 . . ?
C23 C19 C20 107.3(6) . . ?
C23 C19 C8 129.8(6) . . ?
C20 C19 C8 122.9(6) . . ?
C23 C19 Fe2 69.6(4) . . ?
C20 C19 Fe2 69.2(3) . . ?
C8 C19 Fe2 124.6(4) . . ?
C22 C23 C19 107.7(6) . . ?
C22 C23 Fe2 70.4(4) . . ?
C19 C23 Fe2 69.6(4) . . ?
C22 C23 H23A 126.1 . . ?
C19 C23 H23A 126.1 . . ?
Fe2 C23 H23A 126.1 . . ?
C21 C20 C19 108.2(6) . . ?
C21 C20 Fe2 70.7(3) . . ?
C19 C20 Fe2 69.7(3) . . ?
C21 C20 H20A 125.9 . . ?
C19 C20 H20A 125.9 . . ?
Fe2 C20 H20A 125.9 . . ?
C13 C9 C6 123.5(6) . . ?
C13 C9 C10 106.0(6) . . ?
C6 C9 C10 130.5(6) . . ?
C13 C9 Fe1 68.2(3) . . ?
C6 C9 Fe1 124.8(4) . . ?
C10 C9 Fe1 70.3(4) . . ?
C20 C21 C22 108.2(6) . . ?
C20 C21 Fe2 69.2(4) . . ?
C22 C21 Fe2 70.0(4) . . ?
C20 C21 H21A 125.9 . . ?
C22 C21 H21A 125.9 . . ?
Fe2 C21 H21A 125.9 . . ?
C12 C13 C9 108.5(6) . . ?
C12 C13 Fe1 71.3(4) . . ?
C9 C13 Fe1 70.5(3) . . ?
C12 C13 H13A 125.7 . . ?
C9 C13 H13A 125.7 . . ?
Fe1 C13 H13A 125.7 . . ?
C11 C12 C13 108.5(6) . . ?
C11 C12 Fe1 70.5(4) . . ?
C13 C12 Fe1 68.0(4) . . ?
C11 C12 H12A 125.8 . . ?
C13 C12 H12A 125.8 . . ?
Fe1 C12 H12A 125.8 . . ?
C8 C5 C1 117.7(5) . . ?
C8 C5 C4 124.7(5) . . ?
C1 C5 C4 117.4(5) . . ?
C3 N1 C4 111.8(5) . . ?
C3 N1 C7 112.0(5) . . ?
C4 N1 C7 113.1(4) . . ?
C6 C2 C1 116.6(5) . . ?
C6 C2 C3 124.4(6) . . ?
C1 C2 C3 118.9(5) . . ?
C25 C26 C27 107.6(6) . . ?
C25 C26 Fe2 70.0(3) . . ?
C27 C26 Fe2 69.4(3) . . ?
C25 C26 H26A 126.2 . . ?
C27 C26 H26A 126.2 . . ?
Fe2 C26 H26A 126.2 . . ?
N1 C4 C5 109.2(5) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C2 C6 C9 129.8(6) . . ?
C2 C6 H6A 115.1 . . ?
C9 C6 H6A 115.1 . . ?
O1 C1 C2 121.5(5) . . ?
O1 C1 C5 120.9(5) . . ?
C2 C1 C5 117.7(5) . . ?
C28 C27 C26 107.7(6) . . ?
C28 C27 Fe2 70.1(4) . . ?
C26 C27 Fe2 69.9(4) . . ?
C28 C27 H27A 126.2 . . ?
C26 C27 H27A 126.2 . . ?
Fe2 C27 H27A 126.2 . . ?
N1 C3 C2 109.3(5) . . ?
N1 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C7 C29 117.1(5) . . ?
N1 C7 H7A 109.6 . . ?
C29 C7 H7A 107.2 . . ?
N1 C7 H7B 109.1 . . ?
C29 C7 H7B 104.1 . . ?
H7A C7 H7B 109.5 . . ?
C16 C15 C14 109.6(6) . . ?
C16 C15 Fe1 70.6(4) . . ?
C14 C15 Fe1 70.0(4) . . ?
C16 C15 H15A 125.2 . . ?
C14 C15 H15A 125.2 . . ?
Fe1 C15 H15A 125.2 . . ?
C14 C18 C17 108.1(6) . . ?
C14 C18 Fe1 69.4(4) . . ?
C17 C18 Fe1 68.9(4) . . ?
C14 C18 H18A 126.0 . . ?
C17 C18 H18A 126.0 . . ?
Fe1 C18 H18A 126.0 . . ?
C27 C28 C24 109.9(6) . . ?
C27 C28 Fe2 70.2(4) . . ?
C24 C28 Fe2 71.0(4) . . ?
C27 C28 H28A 125.1 . . ?
C24 C28 H28A 125.1 . . ?
Fe2 C28 H28A 125.1 . . ?
C15 C16 C17 108.6(7) . . ?
C15 C16 Fe1 70.3(4) . . ?
C17 C16 Fe1 69.4(4) . . ?
C15 C16 H16A 125.7 . . ?
C17 C16 H16A 125.7 . . ?
Fe1 C16 H16A 125.7 . . ?
C24 C25 C26 108.1(6) . . ?
C24 C25 Fe2 70.5(4) . . ?
C26 C25 Fe2 69.4(4) . . ?
C24 C25 H25A 125.9 . . ?
C26 C25 H25A 125.9 . . ?
Fe2 C25 H25A 125.9 . . ?
C25 C24 C28 106.7(6) . . ?
C25 C24 Fe2 69.3(4) . . ?
C28 C24 Fe2 68.6(4) . . ?
C25 C24 H24A 126.6 . . ?
C28 C24 H24A 126.6 . . ?
Fe2 C24 H24A 126.6 . . ?
C16 C17 C18 106.7(7) . . ?
C16 C17 Fe1 69.8(4) . . ?
C18 C17 Fe1 70.4(4) . . ?
C16 C17 H17A 126.6 . . ?
C18 C17 H17A 126.6 . . ?
Fe1 C17 H17A 126.6 . . ?
C15 C14 C18 106.9(6) . . ?
C15 C14 Fe1 69.6(4) . . ?
C18 C14 Fe1 70.3(4) . . ?
C15 C14 H14A 126.5 . . ?
C18 C14 H14A 126.5 . . ?
Fe1 C14 H14A 126.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C28 Fe2 C22 C21 -158.6(8) . . . . ?
C27 Fe2 C22 C21 170.3(4) . . . . ?
C20 Fe2 C22 C21 -37.2(4) . . . . ?
C26 Fe2 C22 C21 128.4(4) . . . . ?
C19 Fe2 C22 C21 -81.8(4) . . . . ?
C23 Fe2 C22 C21 -120.1(5) . . . . ?
C25 Fe2 C22 C21 85.7(4) . . . . ?
C24 Fe2 C22 C21 51.9(8) . . . . ?
C28 Fe2 C22 C23 -38.5(10) . . . . ?
C27 Fe2 C22 C23 -69.6(5) . . . . ?
C20 Fe2 C22 C23 82.9(4) . . . . ?
C26 Fe2 C22 C23 -111.5(4) . . . . ?
C19 Fe2 C22 C23 38.3(4) . . . . ?
C25 Fe2 C22 C23 -154.2(4) . . . . ?
C21 Fe2 C22 C23 120.1(5) . . . . ?
C24 Fe2 C22 C23 171.9(6) . . . . ?
C13 Fe1 C10 C11 80.9(4) . . . . ?
C17 Fe1 C10 C11 -57.6(6) . . . . ?
C15 Fe1 C10 C11 -138.9(4) . . . . ?
C16 Fe1 C10 C11 -96.3(5) . . . . ?
C14 Fe1 C10 C11 -178.2(4) . . . . ?
C9 Fe1 C10 C11 119.9(5) . . . . ?
C12 Fe1 C10 C11 36.9(4) . . . . ?
C13 Fe1 C10 C9 -39.0(4) . . . . ?
C17 Fe1 C10 C9 -177.5(4) . . . . ?
C15 Fe1 C10 C9 101.2(4) . . . . ?
C16 Fe1 C10 C9 143.8(4) . . . . ?
C14 Fe1 C10 C9 61.9(6) . . . . ?
C12 Fe1 C10 C9 -83.0(4) . . . . ?
C11 Fe1 C10 C9 -119.9(5) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
Fe1 C10 C11 C12 -59.4(5) . . . . ?
C9 C10 C11 Fe1 57.9(4) . . . . ?
C13 Fe1 C11 C12 37.3(4) . . . . ?
C17 Fe1 C11 C12 -94.8(5) . . . . ?
C15 Fe1 C11 C12 -176.0(5) . . . . ?
C16 Fe1 C11 C12 -139.0(4) . . . . ?
C9 Fe1 C11 C12 81.9(4) . . . . ?
C18 Fe1 C11 C12 -57.7(7) . . . . ?
C10 Fe1 C11 C12 119.9(6) . . . . ?
C13 Fe1 C11 C10 -82.6(4) . . . . ?
C17 Fe1 C11 C10 145.4(4) . . . . ?
C15 Fe1 C11 C10 64.1(6) . . . . ?
C16 Fe1 C11 C10 101.1(4) . . . . ?
C9 Fe1 C11 C10 -38.0(4) . . . . ?
C18 Fe1 C11 C10 -177.6(5) . . . . ?
C12 Fe1 C11 C10 -119.9(6) . . . . ?
C5 C8 C19 C23 22.3(11) . . . . ?
C5 C8 C19 C20 -160.2(6) . . . . ?
C5 C8 C19 Fe2 113.7(7) . . . . ?
C28 Fe2 C19 C23 123.8(4) . . . . ?
C27 Fe2 C19 C23 82.2(5) . . . . ?
C20 Fe2 C19 C23 -118.7(6) . . . . ?
C26 Fe2 C19 C23 50.2(7) . . . . ?
C25 Fe2 C19 C23 -170.9(10) . . . . ?
C21 Fe2 C19 C23 -81.3(5) . . . . ?
C22 Fe2 C19 C23 -37.9(4) . . . . ?
C24 Fe2 C19 C23 163.7(4) . . . . ?
C28 Fe2 C19 C20 -117.5(4) . . . . ?
C27 Fe2 C19 C20 -159.1(4) . . . . ?
C26 Fe2 C19 C20 168.9(5) . . . . ?
C23 Fe2 C19 C20 118.7(6) . . . . ?
C25 Fe2 C19 C20 -52.3(12) . . . . ?
C21 Fe2 C19 C20 37.4(4) . . . . ?
C22 Fe2 C19 C20 80.8(4) . . . . ?
C24 Fe2 C19 C20 -77.6(5) . . . . ?
C28 Fe2 C19 C8 -1.2(6) . . . . ?
C27 Fe2 C19 C8 -42.8(6) . . . . ?
C20 Fe2 C19 C8 116.3(7) . . . . ?
C26 Fe2 C19 C8 -74.8(8) . . . . ?
C23 Fe2 C19 C8 -125.0(7) . . . . ?
C25 Fe2 C19 C8 64.0(13) . . . . ?
C21 Fe2 C19 C8 153.7(6) . . . . ?
C22 Fe2 C19 C8 -162.9(6) . . . . ?
C24 Fe2 C19 C8 38.7(7) . . . . ?
C21 C22 C23 C19 -0.9(8) . . . . ?
Fe2 C22 C23 C19 -59.8(5) . . . . ?
C21 C22 C23 Fe2 58.9(5) . . . . ?
C20 C19 C23 C22 1.2(8) . . . . ?
C8 C19 C23 C22 179.0(6) . . . . ?
Fe2 C19 C23 C22 60.4(5) . . . . ?
C20 C19 C23 Fe2 -59.2(4) . . . . ?
C8 C19 C23 Fe2 118.6(7) . . . . ?
C28 Fe2 C23 C22 166.5(4) . . . . ?
C27 Fe2 C23 C22 128.0(4) . . . . ?
C20 Fe2 C23 C22 -80.2(4) . . . . ?
C26 Fe2 C23 C22 86.0(5) . . . . ?
C19 Fe2 C23 C22 -118.5(6) . . . . ?
C25 Fe2 C23 C22 56.4(8) . . . . ?
C21 Fe2 C23 C22 -36.9(4) . . . . ?
C24 Fe2 C23 C22 -168.8(8) . . . . ?
C28 Fe2 C23 C19 -75.0(5) . . . . ?
C27 Fe2 C23 C19 -113.5(4) . . . . ?
C20 Fe2 C23 C19 38.3(4) . . . . ?
C26 Fe2 C23 C19 -155.5(4) . . . . ?
C25 Fe2 C23 C19 174.9(6) . . . . ?
C21 Fe2 C23 C19 81.6(4) . . . . ?
C22 Fe2 C23 C19 118.5(6) . . . . ?
C24 Fe2 C23 C19 -50.3(11) . . . . ?
C23 C19 C20 C21 -1.0(7) . . . . ?
C8 C19 C20 C21 -179.0(5) . . . . ?
Fe2 C19 C20 C21 -60.5(4) . . . . ?
C23 C19 C20 Fe2 59.5(5) . . . . ?
C8 C19 C20 Fe2 -118.5(6) . . . . ?
C28 Fe2 C20 C21 -160.5(4) . . . . ?
C27 Fe2 C20 C21 162.7(6) . . . . ?
C26 Fe2 C20 C21 -38.7(12) . . . . ?
C19 Fe2 C20 C21 118.9(5) . . . . ?
C23 Fe2 C20 C21 80.9(4) . . . . ?
C25 Fe2 C20 C21 -75.9(5) . . . . ?
C22 Fe2 C20 C21 37.3(4) . . . . ?
C24 Fe2 C20 C21 -117.2(4) . . . . ?
C28 Fe2 C20 C19 80.6(4) . . . . ?
C27 Fe2 C20 C19 43.8(7) . . . . ?
C26 Fe2 C20 C19 -157.6(10) . . . . ?
C23 Fe2 C20 C19 -38.0(4) . . . . ?
C25 Fe2 C20 C19 165.2(4) . . . . ?
C21 Fe2 C20 C19 -118.9(5) . . . . ?
C22 Fe2 C20 C19 -81.6(4) . . . . ?
C24 Fe2 C20 C19 124.0(4) . . . . ?
C11 C10 C9 C13 0.2(7) . . . . ?
Fe1 C10 C9 C13 59.1(4) . . . . ?
C11 C10 C9 C6 -178.3(6) . . . . ?
Fe1 C10 C9 C6 -119.4(7) . . . . ?
C11 C10 C9 Fe1 -58.9(5) . . . . ?
C15 Fe1 C9 C13 145.5(4) . . . . ?
C16 Fe1 C9 C13 -179.0(5) . . . . ?
C14 Fe1 C9 C13 101.9(4) . . . . ?
C18 Fe1 C9 C13 64.1(5) . . . . ?
C12 Fe1 C9 C13 -38.0(4) . . . . ?
C11 Fe1 C9 C13 -80.7(4) . . . . ?
C10 Fe1 C9 C13 -117.3(5) . . . . ?
C13 Fe1 C9 C6 -116.5(7) . . . . ?
C15 Fe1 C9 C6 29.0(6) . . . . ?
C16 Fe1 C9 C6 64.5(7) . . . . ?
C14 Fe1 C9 C6 -14.6(6) . . . . ?
C18 Fe1 C9 C6 -52.3(6) . . . . ?
C12 Fe1 C9 C6 -154.5(6) . . . . ?
C11 Fe1 C9 C6 162.8(6) . . . . ?
C10 Fe1 C9 C6 126.2(6) . . . . ?
C13 Fe1 C9 C10 117.3(5) . . . . ?
C15 Fe1 C9 C10 -97.2(4) . . . . ?
C16 Fe1 C9 C10 -61.7(6) . . . . ?
C14 Fe1 C9 C10 -140.8(4) . . . . ?
C18 Fe1 C9 C10 -178.5(4) . . . . ?
C12 Fe1 C9 C10 79.3(4) . . . . ?
C11 Fe1 C9 C10 36.6(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
Fe2 C20 C21 C22 -59.4(5) . . . . ?
C19 C20 C21 Fe2 59.8(4) . . . . ?
C23 C22 C21 C20 0.3(7) . . . . ?
Fe2 C22 C21 C20 58.8(4) . . . . ?
C23 C22 C21 Fe2 -58.5(5) . . . . ?
C28 Fe2 C21 C20 44.4(8) . . . . ?
C27 Fe2 C21 C20 -149.8(9) . . . . ?
C26 Fe2 C21 C20 168.8(4) . . . . ?
C19 Fe2 C21 C20 -38.4(4) . . . . ?
C23 Fe2 C21 C20 -82.5(4) . . . . ?
C25 Fe2 C21 C20 126.0(4) . . . . ?
C22 Fe2 C21 C20 -119.6(5) . . . . ?
C24 Fe2 C21 C20 82.6(5) . . . . ?
C28 Fe2 C21 C22 164.0(6) . . . . ?
C27 Fe2 C21 C22 -30.2(11) . . . . ?
C20 Fe2 C21 C22 119.6(5) . . . . ?
C26 Fe2 C21 C22 -71.5(5) . . . . ?
C19 Fe2 C21 C22 81.3(4) . . . . ?
C23 Fe2 C21 C22 37.2(4) . . . . ?
C25 Fe2 C21 C22 -114.4(4) . . . . ?
C24 Fe2 C21 C22 -157.8(4) . . . . ?
C6 C9 C13 C12 179.7(6) . . . . ?
C10 C9 C13 C12 1.0(7) . . . . ?
Fe1 C9 C13 C12 61.5(4) . . . . ?
C6 C9 C13 Fe1 118.2(6) . . . . ?
C10 C9 C13 Fe1 -60.5(4) . . . . ?
C17 Fe1 C13 C12 64.4(6) . . . . ?
C15 Fe1 C13 C12 -178.3(5) . . . . ?
C14 Fe1 C13 C12 146.4(4) . . . . ?
C9 Fe1 C13 C12 -118.4(6) . . . . ?
C18 Fe1 C13 C12 103.0(5) . . . . ?
C11 Fe1 C13 C12 -36.4(4) . . . . ?
C10 Fe1 C13 C12 -79.4(5) . . . . ?
C17 Fe1 C13 C9 -177.2(5) . . . . ?
C15 Fe1 C13 C9 -59.8(6) . . . . ?
C14 Fe1 C13 C9 -95.2(4) . . . . ?
C18 Fe1 C13 C9 -138.6(4) . . . . ?
C12 Fe1 C13 C9 118.4(6) . . . . ?
C11 Fe1 C13 C9 82.0(4) . . . . ?
C10 Fe1 C13 C9 39.0(4) . . . . ?
C10 C11 C12 C13 2.1(8) . . . . ?
Fe1 C11 C12 C13 -57.5(5) . . . . ?
C10 C11 C12 Fe1 59.6(5) . . . . ?
C9 C13 C12 C11 -1.9(8) . . . . ?
Fe1 C13 C12 C11 59.0(5) . . . . ?
C9 C13 C12 Fe1 -61.0(4) . . . . ?
C13 Fe1 C12 C11 -120.3(6) . . . . ?
C17 Fe1 C12 C11 101.7(5) . . . . ?
C16 Fe1 C12 C11 63.6(6) . . . . ?
C14 Fe1 C12 C11 -177.5(5) . . . . ?
C9 Fe1 C12 C11 -81.8(4) . . . . ?
C18 Fe1 C12 C11 145.6(4) . . . . ?
C10 Fe1 C12 C11 -37.0(4) . . . . ?
C17 Fe1 C12 C13 -138.0(4) . . . . ?
C16 Fe1 C12 C13 -176.0(4) . . . . ?
C14 Fe1 C12 C13 -57.2(6) . . . . ?
C9 Fe1 C12 C13 38.6(4) . . . . ?
C18 Fe1 C12 C13 -94.1(4) . . . . ?
C11 Fe1 C12 C13 120.3(6) . . . . ?
C10 Fe1 C12 C13 83.3(4) . . . . ?
C19 C8 C5 C1 -179.8(6) . . . . ?
C19 C8 C5 C4 4.8(10) . . . . ?
C28 Fe2 C26 C25 81.3(4) . . . . ?
C27 Fe2 C26 C25 118.8(5) . . . . ?
C20 Fe2 C26 C25 -46.3(12) . . . . ?
C19 Fe2 C26 C25 165.3(5) . . . . ?
C23 Fe2 C26 C25 -160.2(4) . . . . ?
C21 Fe2 C26 C25 -77.2(5) . . . . ?
C22 Fe2 C26 C25 -117.3(5) . . . . ?
C24 Fe2 C26 C25 37.5(4) . . . . ?
C28 Fe2 C26 C27 -37.4(4) . . . . ?
C20 Fe2 C26 C27 -165.1(10) . . . . ?
C19 Fe2 C26 C27 46.5(7) . . . . ?
C23 Fe2 C26 C27 81.0(5) . . . . ?
C25 Fe2 C26 C27 -118.8(5) . . . . ?
C21 Fe2 C26 C27 164.0(4) . . . . ?
C22 Fe2 C26 C27 123.9(4) . . . . ?
C24 Fe2 C26 C27 -81.3(4) . . . . ?
C3 N1 C4 C5 66.8(6) . . . . ?
C7 N1 C4 C5 -165.6(5) . . . . ?
C8 C5 C4 N1 146.0(6) . . . . ?
C1 C5 C4 N1 -29.4(7) . . . . ?
C1 C2 C6 C9 -178.9(5) . . . . ?
C3 C2 C6 C9 -1.5(10) . . . . ?
C13 C9 C6 C2 161.9(6) . . . . ?
C10 C9 C6 C2 -19.7(11) . . . . ?
Fe1 C9 C6 C2 -112.8(7) . . . . ?
C6 C2 C1 O1 7.5(9) . . . . ?
C3 C2 C1 O1 -170.0(5) . . . . ?
C6 C2 C1 C5 -170.9(5) . . . . ?
C3 C2 C1 C5 11.5(8) . . . . ?
C8 C5 C1 O1 -1.6(8) . . . . ?
C4 C5 C1 O1 174.1(5) . . . . ?
C8 C5 C1 C2 176.9(5) . . . . ?
C4 C5 C1 C2 -7.4(8) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
Fe2 C26 C27 C28 60.2(5) . . . . ?
C25 C26 C27 Fe2 -59.8(4) . . . . ?
C20 Fe2 C27 C28 53.8(8) . . . . ?
C26 Fe2 C27 C28 -118.4(6) . . . . ?
C19 Fe2 C27 C28 84.4(5) . . . . ?
C23 Fe2 C27 C28 126.5(4) . . . . ?
C25 Fe2 C27 C28 -80.6(5) . . . . ?
C21 Fe2 C27 C28 -170.9(9) . . . . ?
C22 Fe2 C27 C28 165.5(4) . . . . ?
C24 Fe2 C27 C28 -37.1(4) . . . . ?
C28 Fe2 C27 C26 118.4(6) . . . . ?
C20 Fe2 C27 C26 172.2(5) . . . . ?
C19 Fe2 C27 C26 -157.1(4) . . . . ?
C23 Fe2 C27 C26 -115.0(4) . . . . ?
C25 Fe2 C27 C26 37.9(4) . . . . ?
C21 Fe2 C27 C26 -52.4(11) . . . . ?
C22 Fe2 C27 C26 -76.0(4) . . . . ?
C24 Fe2 C27 C26 81.3(4) . . . . ?
C4 N1 C3 C2 -62.3(6) . . . . ?
C7 N1 C3 C2 169.6(5) . . . . ?
C6 C2 C3 N1 -155.6(6) . . . . ?
C1 C2 C3 N1 21.7(7) . . . . ?
C3 N1 C7 C29 69.8(7) . . . . ?
C4 N1 C7 C29 -57.7(7) . . . . ?
C13 Fe1 C15 C16 -175.8(4) . . . . ?
C17 Fe1 C15 C16 -37.8(4) . . . . ?
C14 Fe1 C15 C16 -120.4(6) . . . . ?
C9 Fe1 C15 C16 145.7(4) . . . . ?
C18 Fe1 C15 C16 -82.0(5) . . . . ?
C11 Fe1 C15 C16 62.2(6) . . . . ?
C10 Fe1 C15 C16 100.6(5) . . . . ?
C13 Fe1 C15 C14 -55.4(6) . . . . ?
C17 Fe1 C15 C14 82.6(5) . . . . ?
C16 Fe1 C15 C14 120.4(6) . . . . ?
C9 Fe1 C15 C14 -93.9(5) . . . . ?
C18 Fe1 C15 C14 38.4(4) . . . . ?
C11 Fe1 C15 C14 -177.4(5) . . . . ?
C10 Fe1 C15 C14 -138.9(4) . . . . ?
C13 Fe1 C18 C14 101.8(4) . . . . ?
C17 Fe1 C18 C14 -120.0(6) . . . . ?
C15 Fe1 C18 C14 -38.5(4) . . . . ?
C16 Fe1 C18 C14 -81.1(4) . . . . ?
C9 Fe1 C18 C14 62.6(5) . . . . ?
C12 Fe1 C18 C14 145.7(4) . . . . ?
C11 Fe1 C18 C14 -178.3(5) . . . . ?
C13 Fe1 C18 C17 -138.2(4) . . . . ?
C15 Fe1 C18 C17 81.5(5) . . . . ?
C16 Fe1 C18 C17 38.9(4) . . . . ?
C14 Fe1 C18 C17 120.0(6) . . . . ?
C9 Fe1 C18 C17 -177.5(4) . . . . ?
C12 Fe1 C18 C17 -94.4(5) . . . . ?
C11 Fe1 C18 C17 -58.3(7) . . . . ?
C26 C27 C28 C24 0.1(8) . . . . ?
Fe2 C27 C28 C24 60.1(5) . . . . ?
C26 C27 C28 Fe2 -60.0(4) . . . . ?
C20 Fe2 C28 C27 -154.4(4) . . . . ?
C26 Fe2 C28 C27 38.5(4) . . . . ?
C19 Fe2 C28 C27 -111.7(4) . . . . ?
C23 Fe2 C28 C27 -70.5(5) . . . . ?
C25 Fe2 C28 C27 82.6(5) . . . . ?
C21 Fe2 C28 C27 174.0(6) . . . . ?
C22 Fe2 C28 C27 -41.1(10) . . . . ?
C24 Fe2 C28 C27 120.4(6) . . . . ?
C27 Fe2 C28 C24 -120.4(6) . . . . ?
C20 Fe2 C28 C24 85.2(4) . . . . ?
C26 Fe2 C28 C24 -81.9(4) . . . . ?
C19 Fe2 C28 C24 127.9(4) . . . . ?
C23 Fe2 C28 C24 169.1(4) . . . . ?
C25 Fe2 C28 C24 -37.8(4) . . . . ?
C21 Fe2 C28 C24 53.6(8) . . . . ?
C22 Fe2 C28 C24 -161.5(7) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
Fe1 C15 C16 C17 59.0(5) . . . . ?
C14 C15 C16 Fe1 -59.3(5) . . . . ?
C17 Fe1 C16 C15 119.8(6) . . . . ?
C14 Fe1 C16 C15 37.2(4) . . . . ?
C9 Fe1 C16 C15 -57.3(6) . . . . ?
C18 Fe1 C16 C15 81.0(5) . . . . ?
C12 Fe1 C16 C15 -177.9(5) . . . . ?
C11 Fe1 C16 C15 -139.9(4) . . . . ?
C10 Fe1 C16 C15 -96.7(5) . . . . ?
C15 Fe1 C16 C17 -119.8(6) . . . . ?
C14 Fe1 C16 C17 -82.6(5) . . . . ?
C9 Fe1 C16 C17 -177.1(5) . . . . ?
C18 Fe1 C16 C17 -38.8(5) . . . . ?
C12 Fe1 C16 C17 62.3(6) . . . . ?
C11 Fe1 C16 C17 100.3(5) . . . . ?
C10 Fe1 C16 C17 143.5(5) . . . . ?
C27 C26 C25 C24 -0.7(7) . . . . ?
Fe2 C26 C25 C24 -60.2(4) . . . . ?
C27 C26 C25 Fe2 59.4(4) . . . . ?
C28 Fe2 C25 C24 38.0(4) . . . . ?
C27 Fe2 C25 C24 81.0(4) . . . . ?
C20 Fe2 C25 C24 -74.0(5) . . . . ?
C26 Fe2 C25 C24 119.0(6) . . . . ?
C19 Fe2 C25 C24 -32.0(12) . . . . ?
C23 Fe2 C25 C24 161.3(6) . . . . ?
C21 Fe2 C25 C24 -116.0(4) . . . . ?
C22 Fe2 C25 C24 -159.5(4) . . . . ?
C28 Fe2 C25 C26 -81.0(4) . . . . ?
C27 Fe2 C25 C26 -38.0(4) . . . . ?
C20 Fe2 C25 C26 167.0(4) . . . . ?
C19 Fe2 C25 C26 -151.1(10) . . . . ?
C23 Fe2 C25 C26 42.3(8) . . . . ?
C21 Fe2 C25 C26 125.0(4) . . . . ?
C22 Fe2 C25 C26 81.5(5) . . . . ?
C24 Fe2 C25 C26 -119.0(6) . . . . ?
C26 C25 C24 C28 0.8(7) . . . . ?
Fe2 C25 C24 C28 -58.7(5) . . . . ?
C26 C25 C24 Fe2 59.5(4) . . . . ?
C27 C28 C24 C25 -0.5(8) . . . . ?
Fe2 C28 C24 C25 59.1(4) . . . . ?
C27 C28 C24 Fe2 -59.7(5) . . . . ?
C28 Fe2 C24 C25 -118.5(5) . . . . ?
C27 Fe2 C24 C25 -82.1(4) . . . . ?
C20 Fe2 C24 C25 127.3(4) . . . . ?
C26 Fe2 C24 C25 -37.9(4) . . . . ?
C19 Fe2 C24 C25 170.4(4) . . . . ?
C23 Fe2 C24 C25 -150.6(9) . . . . ?
C21 Fe2 C24 C25 84.5(4) . . . . ?
C22 Fe2 C24 C25 47.5(8) . . . . ?
C27 Fe2 C24 C28 36.5(4) . . . . ?
C20 Fe2 C24 C28 -114.2(4) . . . . ?
C26 Fe2 C24 C28 80.6(4) . . . . ?
C19 Fe2 C24 C28 -71.1(5) . . . . ?
C23 Fe2 C24 C28 -32.1(10) . . . . ?
C25 Fe2 C24 C28 118.5(5) . . . . ?
C21 Fe2 C24 C28 -157.0(4) . . . . ?
C22 Fe2 C24 C28 166.0(6) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
Fe1 C16 C17 C18 61.1(5) . . . . ?
C15 C16 C17 Fe1 -59.5(5) . . . . ?
C14 C18 C17 C16 -2.1(8) . . . . ?
Fe1 C18 C17 C16 -60.7(5) . . . . ?
C14 C18 C17 Fe1 58.6(5) . . . . ?
C13 Fe1 C17 C16 -178.9(4) . . . . ?
C15 Fe1 C17 C16 36.4(4) . . . . ?
C14 Fe1 C17 C16 80.1(5) . . . . ?
C18 Fe1 C17 C16 117.2(6) . . . . ?
C12 Fe1 C17 C16 -140.0(4) . . . . ?
C11 Fe1 C17 C16 -97.3(5) . . . . ?
C10 Fe1 C17 C16 -61.4(6) . . . . ?
C13 Fe1 C17 C18 64.0(6) . . . . ?
C15 Fe1 C17 C18 -80.8(5) . . . . ?
C16 Fe1 C17 C18 -117.2(6) . . . . ?
C14 Fe1 C17 C18 -37.1(4) . . . . ?
C12 Fe1 C17 C18 102.8(5) . . . . ?
C11 Fe1 C17 C18 145.5(4) . . . . ?
C10 Fe1 C17 C18 -178.6(5) . . . . ?
C16 C15 C14 C18 -1.0(8) . . . . ?
Fe1 C15 C14 C18 -60.7(5) . . . . ?
C16 C15 C14 Fe1 59.6(5) . . . . ?
C17 C18 C14 C15 1.9(8) . . . . ?
Fe1 C18 C14 C15 60.2(5) . . . . ?
C17 C18 C14 Fe1 -58.3(5) . . . . ?
C13 Fe1 C14 C15 147.6(4) . . . . ?
C17 Fe1 C14 C15 -80.2(5) . . . . ?
C16 Fe1 C14 C15 -36.1(4) . . . . ?
C9 Fe1 C14 C15 103.1(5) . . . . ?
C18 Fe1 C14 C15 -117.6(6) . . . . ?
C12 Fe1 C14 C15 -176.0(5) . . . . ?
C10 Fe1 C14 C15 64.7(6) . . . . ?
C13 Fe1 C14 C18 -94.8(4) . . . . ?
C17 Fe1 C14 C18 37.4(4) . . . . ?
C15 Fe1 C14 C18 117.6(6) . . . . ?
C16 Fe1 C14 C18 81.5(5) . . . . ?
C9 Fe1 C14 C18 -139.2(4) . . . . ?
C12 Fe1 C14 C18 -58.4(6) . . . . ?
C10 Fe1 C14 C18 -177.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1049836'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 Fe2 N O, B F4'
_chemical_formula_sum            'C34 H32 B F4 Fe2 N O'
_chemical_formula_weight         669.12

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


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

_cell_length_a                   29.902(4)
_cell_length_b                   7.6059(11)
_cell_length_c                   28.606(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.776(3)
_cell_angle_gamma                90.00
_cell_volume                     6082.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1512
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.18

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5979
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5810
_reflns_number_gt                3572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'

_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)+(0.0850P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4942
_refine_ls_number_parameters     361
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.16617(3) -0.10278(9) 0.36222(3) 0.0205(2) Uani 1 1 d . . .
Fe1 Fe -0.15778(3) 0.45458(9) 0.32357(3) 0.0255(2) Uani 1 1 d . . .
O1 O -0.02877(15) -0.0340(5) 0.30023(15) 0.0327(9) Uani 1 1 d . . .
C23 C 0.1320(2) -0.0297(6) 0.28881(19) 0.0220(11) Uani 1 1 d . . .
H23A H 0.1122 -0.1084 0.2612 0.026 Uiso 1 1 calc R . .
C22 C 0.1822(2) -0.0024(6) 0.3031(2) 0.0258(13) Uani 1 1 d . . .
H22A H 0.2036 -0.0582 0.2873 0.031 Uiso 1 1 calc R . .
C18 C -0.1622(4) 0.7192(10) 0.3117(3) 0.0679(12) Uani 1 1 d . . .
H18A H -0.1633 0.8104 0.3364 0.082 Uiso 1 1 calc R . .
C4 C 0.0673(2) 0.2275(8) 0.3925(2) 0.0360(7) Uani 1 1 d . . .
H4A H 0.0701 0.3506 0.3826 0.043 Uiso 1 1 calc R . .
H4B H 0.1000 0.1808 0.4094 0.043 Uiso 1 1 calc R . .
C5 C 0.0420(2) 0.1194(6) 0.34657(19) 0.0239(12) Uani 1 1 d . . .
C19 C 0.1148(2) 0.0708(6) 0.32134(19) 0.0208(11) Uani 1 1 d . . .
C6 C -0.0843(2) 0.1560(6) 0.3415(2) 0.0243(12) Uani 1 1 d . . .
H6A H -0.0965 0.0814 0.3132 0.029 Uiso 1 1 calc R . .
C20 C 0.1554(2) 0.1624(6) 0.3557(2) 0.0227(12) Uani 1 1 d . . .
H20A H 0.1547 0.2435 0.3830 0.027 Uiso 1 1 calc R . .
C8 C 0.0653(2) 0.0562(6) 0.3177(2) 0.0231(12) Uani 1 1 d . . .
H8A H 0.0458 -0.0102 0.2898 0.028 Uiso 1 1 calc R . .
C10 C -0.1706(2) 0.1970(6) 0.3323(2) 0.0254(12) Uani 1 1 d . . .
H10A H -0.1839 0.1102 0.3045 0.030 Uiso 1 1 calc R . .
C33 C 0.2007(3) 0.3096(9) 0.5185(2) 0.0443(7) Uani 1 1 d . . .
H33A H 0.2262 0.3737 0.5141 0.053 Uiso 1 1 calc R . .
C26 C 0.1979(2) -0.3455(6) 0.3799(2) 0.0291(13) Uani 1 1 d . . .
H26A H 0.2170 -0.4057 0.3620 0.035 Uiso 1 1 calc R . .
C32 C 0.2106(3) 0.1606(9) 0.5487(2) 0.0443(7) Uani 1 1 d . . .
H32A H 0.2426 0.1225 0.5651 0.053 Uiso 1 1 calc R . .
C1 C -0.0089(2) 0.0751(8) 0.3330(2) 0.0360(7) Uani 1 1 d . . .
C34 C 0.1543(2) 0.3645(7) 0.4949(2) 0.0319(13) Uani 1 1 d . . .
H34A H 0.1478 0.4670 0.4747 0.038 Uiso 1 1 calc R . .
C2 C -0.0370(2) 0.1682(8) 0.3596(2) 0.0360(7) Uani 1 1 d . . .
C21 C 0.1968(2) 0.1172(6) 0.3444(2) 0.0256(12) Uani 1 1 d . . .
H21A H 0.2301 0.1604 0.3623 0.031 Uiso 1 1 calc R . .
C29 C 0.1167(3) 0.2696(9) 0.5008(2) 0.0443(7) Uani 1 1 d . . .
C13 C -0.1177(2) 0.3698(7) 0.3936(2) 0.0306(13) Uani 1 1 d . . .
H13A H -0.0877 0.4256 0.4166 0.037 Uiso 1 1 calc R . .
C28 C 0.1351(3) -0.2526(7) 0.4016(2) 0.0383(17) Uani 1 1 d . . .
H28A H 0.1020 -0.2368 0.4020 0.046 Uiso 1 1 calc R . .
C27 C 0.1479(2) -0.3597(7) 0.3676(2) 0.0325(14) Uani 1 1 d . . .
H27A H 0.1256 -0.4325 0.3401 0.039 Uiso 1 1 calc R . .
C3 C -0.0093(2) 0.2810(8) 0.4044(2) 0.0360(7) Uani 1 1 d . . .
H3A H -0.0098 0.4048 0.3935 0.043 Uiso 1 1 calc R . .
H3B H -0.0253 0.2760 0.4294 0.043 Uiso 1 1 calc R . .
C9 C -0.1207(2) 0.2357(6) 0.3571(2) 0.0234(12) Uani 1 1 d . . .
C12 C -0.1652(2) 0.4083(8) 0.3909(2) 0.0311(13) Uani 1 1 d . . .
H12A H -0.1741 0.4984 0.4115 0.037 Uiso 1 1 calc R . .
N1 N 0.04044(19) 0.2234(8) 0.42798(19) 0.0424(14) Uani 1 1 d . . .
H1 H 0.0411 0.1044 0.4357 0.051 Uiso 1 1 d R . .
C11 C -0.1980(2) 0.3027(7) 0.3531(2) 0.0288(13) Uani 1 1 d . . .
H11A H -0.2337 0.3037 0.3429 0.035 Uiso 1 1 calc R . .
C25 C 0.2166(2) -0.2292(7) 0.4214(2) 0.0338(14) Uani 1 1 d . . .
H25A H 0.2509 -0.1943 0.4381 0.041 Uiso 1 1 calc R . .
C24 C 0.1770(3) -0.1726(8) 0.4347(2) 0.0393(17) Uani 1 1 d . . .
H24A H 0.1787 -0.0901 0.4625 0.047 Uiso 1 1 calc R . .
C30 C 0.1267(3) 0.1233(9) 0.5314(2) 0.0443(7) Uani 1 1 d . . .
H30A H 0.1014 0.0600 0.5363 0.053 Uiso 1 1 calc R . .
C31 C 0.1731(3) 0.0691(9) 0.5546(2) 0.0443(7) Uani 1 1 d . . .
H31A H 0.1794 -0.0330 0.5750 0.053 Uiso 1 1 calc R . .
C16 C -0.1842(4) 0.5182(10) 0.2497(3) 0.0679(12) Uani 1 1 d . . .
H16A H -0.2039 0.4393 0.2222 0.082 Uiso 1 1 calc R . .
C15 C -0.1348(4) 0.5279(10) 0.2676(3) 0.0679(12) Uani 1 1 d . . .
H15A H -0.1134 0.4565 0.2550 0.082 Uiso 1 1 calc R . .
C17 C -0.2022(4) 0.6369(9) 0.2762(3) 0.0679(12) Uani 1 1 d . . .
H17A H -0.2366 0.6587 0.2711 0.082 Uiso 1 1 calc R . .
C7 C 0.0666(3) 0.3285(9) 0.4751(2) 0.0443(7) Uani 1 1 d . . .
H7A H 0.0667 0.4541 0.4661 0.053 Uiso 1 1 calc R . .
H7B H 0.0490 0.3179 0.4984 0.053 Uiso 1 1 calc R . .
C14 C -0.1193(4) 0.6486(9) 0.3066(3) 0.0679(12) Uani 1 1 d . . .
H14A H -0.0856 0.6833 0.3260 0.082 Uiso 1 1 calc R . .
F4 F 0.0486(3) 0.9027(8) 0.4407(3) 0.046(3) Uani 0.50 1 d PD A 1
F3 F 0.0258(3) 0.6410(7) 0.4022(2) 0.051(2) Uani 0.50 1 d PD A 1
F2 F -0.0286(2) 0.8139(12) 0.4192(3) 0.064(3) Uani 0.50 1 d PD A 1
F1 F 0.0296(4) 0.6778(10) 0.4823(2) 0.052(3) Uani 0.50 1 d PD A 1
B1 B 0.0187(3) 0.7586(8) 0.4360(2) 0.030(4) Uani 0.50 1 d PD A 1
F3A F -0.0072(2) 0.9419(6) 0.4765(2) 0.0354(16) Uani 0.50 1 d PD . 2
F4A F 0.0394(3) 0.8319(9) 0.4357(3) 0.035(2) Uani 0.50 1 d PD B 2
F2A F -0.0275(2) 0.6852(9) 0.4335(3) 0.056(3) Uani 0.50 1 d PD B 2
F1A F 0.0370(3) 0.6965(11) 0.5054(3) 0.059(3) Uani 0.50 1 d PD B 2
B1A B 0.0103(2) 0.7888(7) 0.4627(2) 0.036(4) Uani 0.50 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 C20 2.041(5) . ?
Fe2 C27 2.050(5) . ?
Fe2 C28 2.042(5) . ?
Fe2 C24 2.051(5) . ?
Fe2 C19 2.047(5) . ?
Fe2 C26 2.056(5) . ?
Fe2 C23 2.059(5) . ?
Fe2 C22 2.060(5) . ?
Fe2 C21 2.057(5) . ?
Fe2 C25 2.063(6) . ?
Fe1 C15 2.032(8) . ?
Fe1 C10 2.029(5) . ?
Fe1 C16 2.034(9) . ?
Fe1 C14 2.033(8) . ?
Fe1 C18 2.038(7) . ?
Fe1 C13 2.039(6) . ?
Fe1 C9 2.041(5) . ?
Fe1 C12 2.045(5) . ?
Fe1 C11 2.054(5) . ?
Fe1 C17 2.060(8) . ?
O1 C1 1.234(7) . ?
C23 C22 1.424(8) . ?
C23 C19 1.433(6) . ?
C22 C21 1.430(8) . ?
C18 C17 1.411(13) . ?
C18 C14 1.442(12) . ?
C4 C5 1.507(8) . ?
C4 N1 1.501(7) . ?
C5 C8 1.344(7) . ?
C5 C1 1.471(8) . ?
C19 C20 1.441(8) . ?
C19 C8 1.451(7) . ?
C6 C2 1.326(8) . ?
C6 C9 1.448(7) . ?
C20 C21 1.429(7) . ?
C10 C11 1.421(7) . ?
C10 C9 1.437(8) . ?
C33 C34 1.375(9) . ?
C33 C32 1.392(10) . ?
C26 C25 1.427(8) . ?
C26 C27 1.414(8) . ?
C32 C31 1.380(9) . ?
C1 C2 1.496(7) . ?
C34 C29 1.395(9) . ?
C2 C3 1.520(8) . ?
C29 C30 1.380(10) . ?
C29 C7 1.484(10) . ?
C13 C12 1.427(8) . ?
C13 C9 1.437(7) . ?
C28 C24 1.413(10) . ?
C28 C27 1.421(8) . ?
C3 N1 1.466(8) . ?
C12 C11 1.422(9) . ?
N1 C7 1.522(8) . ?
C25 C24 1.432(9) . ?
C30 C31 1.370(10) . ?
C16 C15 1.382(12) . ?
C16 C17 1.403(11) . ?
C15 C14 1.391(12) . ?
F4 B1 1.389(5) . ?
F3 B1 1.389(4) . ?
F2 B1 1.390(5) . ?
F1 B1 1.390(4) . ?
F3A B1A 1.390(4) . ?
F3A F3A 1.536(11) 5_576 ?
F4A B1A 1.392(4) . ?
F2A B1A 1.387(5) . ?
F1A B1A 1.390(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Fe2 C27 155.7(2) . . ?
C20 Fe2 C28 120.9(2) . . ?
C27 Fe2 C28 40.6(2) . . ?
C20 Fe2 C24 108.1(2) . . ?
C27 Fe2 C24 68.1(3) . . ?
C28 Fe2 C24 40.4(3) . . ?
C20 Fe2 C19 41.3(2) . . ?
C27 Fe2 C19 119.5(2) . . ?
C28 Fe2 C19 106.2(2) . . ?
C24 Fe2 C19 124.2(2) . . ?
C20 Fe2 C26 162.6(2) . . ?
C27 Fe2 C26 40.3(2) . . ?
C28 Fe2 C26 68.0(2) . . ?
C24 Fe2 C26 68.0(2) . . ?
C19 Fe2 C26 155.1(2) . . ?
C20 Fe2 C23 68.6(2) . . ?
C27 Fe2 C23 106.6(2) . . ?
C28 Fe2 C23 123.7(3) . . ?
C24 Fe2 C23 160.7(3) . . ?
C19 Fe2 C23 40.83(18) . . ?
C26 Fe2 C23 120.8(2) . . ?
C20 Fe2 C22 68.6(2) . . ?
C27 Fe2 C22 124.1(2) . . ?
C28 Fe2 C22 160.5(3) . . ?
C24 Fe2 C22 157.8(3) . . ?
C19 Fe2 C22 68.8(2) . . ?
C26 Fe2 C22 108.2(2) . . ?
C23 Fe2 C22 40.4(2) . . ?
C20 Fe2 C21 40.8(2) . . ?
C27 Fe2 C21 161.5(2) . . ?
C28 Fe2 C21 157.0(2) . . ?
C24 Fe2 C21 122.5(3) . . ?
C19 Fe2 C21 69.1(2) . . ?
C26 Fe2 C21 125.7(2) . . ?
C23 Fe2 C21 68.3(2) . . ?
C22 Fe2 C21 40.6(2) . . ?
C20 Fe2 C25 125.6(2) . . ?
C27 Fe2 C25 68.3(3) . . ?
C28 Fe2 C25 68.3(3) . . ?
C24 Fe2 C25 40.8(2) . . ?
C19 Fe2 C25 162.0(2) . . ?
C26 Fe2 C25 40.5(2) . . ?
C23 Fe2 C25 156.4(2) . . ?
C22 Fe2 C25 122.0(2) . . ?
C21 Fe2 C25 108.8(2) . . ?
C15 Fe1 C10 119.6(3) . . ?
C15 Fe1 C16 39.8(3) . . ?
C10 Fe1 C16 109.7(3) . . ?
C15 Fe1 C14 40.0(3) . . ?
C10 Fe1 C14 151.4(3) . . ?
C16 Fe1 C14 67.8(4) . . ?
C15 Fe1 C18 67.5(3) . . ?
C10 Fe1 C18 166.1(3) . . ?
C16 Fe1 C18 67.2(4) . . ?
C14 Fe1 C18 41.5(3) . . ?
C15 Fe1 C13 128.0(3) . . ?
C10 Fe1 C13 69.2(2) . . ?
C16 Fe1 C13 166.2(3) . . ?
C14 Fe1 C13 106.2(3) . . ?
C18 Fe1 C13 117.2(3) . . ?
C15 Fe1 C9 108.4(3) . . ?
C10 Fe1 C9 41.4(2) . . ?
C16 Fe1 C9 128.9(3) . . ?
C14 Fe1 C9 116.5(3) . . ?
C18 Fe1 C9 151.2(3) . . ?
C13 Fe1 C9 41.2(2) . . ?
C15 Fe1 C12 165.7(3) . . ?
C10 Fe1 C12 68.3(2) . . ?
C16 Fe1 C12 152.5(3) . . ?
C14 Fe1 C12 127.6(3) . . ?
C18 Fe1 C12 107.8(3) . . ?
C13 Fe1 C12 40.9(2) . . ?
C9 Fe1 C12 68.8(2) . . ?
C15 Fe1 C11 152.9(3) . . ?
C10 Fe1 C11 40.7(2) . . ?
C16 Fe1 C11 119.5(3) . . ?
C14 Fe1 C11 166.0(3) . . ?
C18 Fe1 C11 127.7(3) . . ?
C13 Fe1 C11 69.2(2) . . ?
C9 Fe1 C11 69.4(2) . . ?
C12 Fe1 C11 40.6(2) . . ?
C15 Fe1 C17 67.4(3) . . ?
C10 Fe1 C17 128.7(3) . . ?
C16 Fe1 C17 40.1(3) . . ?
C14 Fe1 C17 69.0(4) . . ?
C18 Fe1 C17 40.3(3) . . ?
C13 Fe1 C17 151.1(3) . . ?
C9 Fe1 C17 166.9(3) . . ?
C12 Fe1 C17 118.3(3) . . ?
C11 Fe1 C17 108.3(3) . . ?
C22 C23 C19 108.6(5) . . ?
C22 C23 Fe2 69.8(3) . . ?
C19 C23 Fe2 69.1(3) . . ?
C23 C22 C21 108.2(4) . . ?
C23 C22 Fe2 69.7(3) . . ?
C21 C22 Fe2 69.5(3) . . ?
C17 C18 C14 108.6(9) . . ?
C17 C18 Fe1 70.7(4) . . ?
C14 C18 Fe1 69.1(4) . . ?
C5 C4 N1 110.8(5) . . ?
C8 C5 C1 118.1(5) . . ?
C8 C5 C4 121.4(5) . . ?
C1 C5 C4 120.5(5) . . ?
C23 C19 C20 107.0(4) . . ?
C23 C19 C8 120.3(5) . . ?
C20 C19 C8 132.4(4) . . ?
C23 C19 Fe2 70.0(3) . . ?
C20 C19 Fe2 69.1(3) . . ?
C8 C19 Fe2 122.0(3) . . ?
C2 C6 C9 131.7(5) . . ?
C21 C20 C19 108.4(4) . . ?
C21 C20 Fe2 70.2(3) . . ?
C19 C20 Fe2 69.6(3) . . ?
C5 C8 C19 131.9(5) . . ?
C11 C10 C9 109.2(5) . . ?
C11 C10 Fe1 70.6(3) . . ?
C9 C10 Fe1 69.8(3) . . ?
C34 C33 C32 120.5(6) . . ?
C25 C26 C27 108.7(5) . . ?
C25 C26 Fe2 70.0(3) . . ?
C27 C26 Fe2 69.6(3) . . ?
C31 C32 C33 118.8(7) . . ?
O1 C1 C5 121.8(5) . . ?
O1 C1 C2 120.0(6) . . ?
C5 C1 C2 118.2(5) . . ?
C33 C34 C29 120.0(6) . . ?
C6 C2 C1 118.8(5) . . ?
C6 C2 C3 123.7(5) . . ?
C1 C2 C3 117.4(5) . . ?
C22 C21 C20 107.8(5) . . ?
C22 C21 Fe2 69.8(3) . . ?
C20 C21 Fe2 69.0(3) . . ?
C30 C29 C34 119.4(7) . . ?
C30 C29 C7 120.7(6) . . ?
C34 C29 C7 119.9(7) . . ?
C12 C13 C9 107.5(5) . . ?
C12 C13 Fe1 69.8(3) . . ?
C9 C13 Fe1 69.5(3) . . ?
C24 C28 C27 108.3(5) . . ?
C24 C28 Fe2 70.1(3) . . ?
C27 C28 Fe2 70.0(3) . . ?
C28 C27 C26 107.8(6) . . ?
C28 C27 Fe2 69.4(3) . . ?
C26 C27 Fe2 70.1(3) . . ?
N1 C3 C2 112.3(4) . . ?
C10 C9 C13 106.9(4) . . ?
C10 C9 C6 121.6(5) . . ?
C13 C9 C6 131.3(6) . . ?
C10 C9 Fe1 68.9(3) . . ?
C13 C9 Fe1 69.3(3) . . ?
C6 C9 Fe1 122.6(3) . . ?
C11 C12 C13 109.3(5) . . ?
C11 C12 Fe1 70.0(3) . . ?
C13 C12 Fe1 69.3(3) . . ?
C3 N1 C4 112.4(5) . . ?
C3 N1 C7 111.7(5) . . ?
C4 N1 C7 110.9(5) . . ?
C12 C11 C10 107.0(5) . . ?
C12 C11 Fe1 69.4(3) . . ?
C10 C11 Fe1 68.7(3) . . ?
C26 C25 C24 106.9(6) . . ?
C26 C25 Fe2 69.5(3) . . ?
C24 C25 Fe2 69.2(3) . . ?
C28 C24 C25 108.3(5) . . ?
C28 C24 Fe2 69.5(3) . . ?
C25 C24 Fe2 70.1(3) . . ?
C31 C30 C29 120.2(7) . . ?
C32 C31 C30 121.1(7) . . ?
C15 C16 C17 109.3(9) . . ?
C15 C16 Fe1 70.0(5) . . ?
C17 C16 Fe1 71.0(5) . . ?
C14 C15 C16 109.8(9) . . ?
C14 C15 Fe1 70.0(5) . . ?
C16 C15 Fe1 70.2(5) . . ?
C18 C17 C16 106.5(9) . . ?
C18 C17 Fe1 69.0(5) . . ?
C16 C17 Fe1 69.0(5) . . ?
C29 C7 N1 113.1(5) . . ?
C15 C14 C18 105.8(10) . . ?
C15 C14 Fe1 70.0(5) . . ?
C18 C14 Fe1 69.4(4) . . ?
F3 B1 F1 109.7(4) . . ?
F3 B1 F2 110.0(4) . . ?
F1 B1 F2 109.3(4) . . ?
F3 B1 F4 108.9(4) . . ?
F1 B1 F4 109.4(4) . . ?
F2 B1 F4 109.6(4) . . ?
B1A F3A F3A 135.5(7) . 5_576 ?
F2A B1A F1A 109.5(4) . . ?
F2A B1A F3A 109.8(4) . . ?
F1A B1A F3A 109.3(4) . . ?
F2A B1A F4A 109.6(4) . . ?
F1A B1A F4A 109.2(4) . . ?
F3A B1A F4A 109.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.099


# SQUEEZE RESULTS (APPEND TO CIF)                          
# Note: Data are Listed for all Voids in the P1 Unit Cell  
# i.e. Centre of Gravity, Solvent Accessible Volume,       
# Recovered number of Electrons in the Void and            
# Details about the Squeezed Material                      
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.535 0.250 88 22 ' '
2 0.500 0.035 0.250 88 22 ' '
3 0.000 0.465 0.750 88 22 ' '
4 0.500 0.965 0.750 88 22 ' '
_platon_squeeze_details          
;                                                          
;
