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

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

data_pyd
_database_code_depnum_ccdc_archive 'CCDC 1060478'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 Fe O4'
_chemical_formula_weight         388.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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   '

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

_cell_length_a                   6.9465(11)
_cell_length_b                   11.1130(18)
_cell_length_c                   11.4780(19)
_cell_angle_alpha                104.735(3)
_cell_angle_beta                 92.002(3)
_cell_angle_gamma                99.754(2)
_cell_volume                     841.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1281
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      24.44

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  '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            4643
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2957
_reflns_number_gt                2293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0524P)²+0.2225P] 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         2957
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.0702(6) 0.2184(3) 0.8661(4) 0.0539(10) Uani 1 1 d . . .
H1 H -0.0345 0.2183 0.8066 0.065 Uiso 1 1 calc R . .
C2 C 0.2634(6) 0.2831(3) 0.8764(4) 0.0599(11) Uani 1 1 d . . .
H2 H 0.3178 0.3368 0.8253 0.072 Uiso 1 1 calc R . .
C3 C 0.3671(6) 0.2590(4) 0.9747(4) 0.0656(12) Uani 1 1 d . . .
H3 H 0.5049 0.2929 1.0035 0.079 Uiso 1 1 calc R . .
C4 C 0.2345(6) 0.1772(4) 1.0225(4) 0.0545(10) Uani 1 1 d . . .
H4 H 0.2645 0.1433 1.0906 0.065 Uiso 1 1 calc R . .
C5 C 0.0529(5) 0.1528(3) 0.9567(3) 0.0494(9) Uani 1 1 d . . .
H5 H -0.0661 0.0986 0.9706 0.059 Uiso 1 1 calc R . .
C6 C 0.1834(5) -0.0253(3) 0.6782(3) 0.0459(9) Uani 1 1 d . . .
H6 H 0.0742 -0.0238 0.6225 0.055 Uiso 1 1 calc R . .
C7 C 0.1743(6) -0.0950(3) 0.7665(4) 0.0521(10) Uani 1 1 d . . .
H7 H 0.0574 -0.1492 0.7830 0.063 Uiso 1 1 calc R . .
C8 C 0.3622(6) -0.0711(3) 0.8276(4) 0.0534(10) Uani 1 1 d . . .
H8 H 0.3975 -0.1056 0.8943 0.064 Uiso 1 1 calc R . .
C9 C 0.4903(5) 0.0132(3) 0.7787(3) 0.0489(9) Uani 1 1 d . . .
H9 H 0.6295 0.0460 0.8043 0.059 Uiso 1 1 calc R . .
C10 C 0.3796(5) 0.0408(3) 0.6838(3) 0.0405(8) Uani 1 1 d . . .
C11 C 0.4517(5) 0.1266(3) 0.6105(3) 0.0368(8) Uani 1 1 d . . .
C12 C 0.3434(5) 0.1679(3) 0.5366(3) 0.0410(8) Uani 1 1 d . . .
H12 H 0.2083 0.1403 0.5265 0.049 Uiso 1 1 calc R . .
C13 C 0.4343(5) 0.2554(3) 0.4720(3) 0.0349(7) Uani 1 1 d . . .
C14 C 0.6372(5) 0.2934(3) 0.4877(3) 0.0380(8) Uani 1 1 d . . .
C15 C 0.7537(5) 0.2453(3) 0.5680(3) 0.0422(8) Uani 1 1 d . . .
C16 C 0.7305(5) 0.3795(3) 0.4291(3) 0.0476(9) Uani 1 1 d . . .
H16 H 0.8663 0.4030 0.4385 0.057 Uiso 1 1 calc R . .
C17 C 0.6233(5) 0.4298(3) 0.3575(3) 0.0479(9) Uani 1 1 d . . .
H17 H 0.6858 0.4897 0.3209 0.057 Uiso 1 1 calc R . .
C18 C 0.4197(5) 0.3911(3) 0.3396(3) 0.0393(8) Uani 1 1 d . . .
C19 C 0.3262(5) 0.3042(3) 0.3963(3) 0.0410(8) Uani 1 1 d . . .
H19 H 0.1908 0.2783 0.3839 0.049 Uiso 1 1 calc R . .
C20 C 0.3100(6) 0.4506(3) 0.2615(3) 0.0517(10) Uani 1 1 d . . .
C21 C 0.0147(7) 0.4508(5) 0.1602(4) 0.0782(14) Uani 1 1 d . . .
H21A H -0.0051 0.5340 0.2014 0.117 Uiso 1 1 calc R . .
H21B H -0.1101 0.3964 0.1330 0.117 Uiso 1 1 calc R . .
H21C H 0.0887 0.4555 0.0919 0.117 Uiso 1 1 calc R . .
Fe1 Fe 0.26102(7) 0.09501(4) 0.84518(4) 0.03767(18) Uani 1 1 d . . .
O1 O 0.9287(4) 0.2713(3) 0.5884(3) 0.0628(8) Uani 1 1 d . . .
O2 O 0.6530(3) 0.1621(2) 0.6256(2) 0.0447(6) Uani 1 1 d . . .
O3 O 0.1210(4) 0.4005(2) 0.2420(2) 0.0534(7) Uani 1 1 d . . .
O4 O 0.3840(4) 0.5328(3) 0.2192(3) 0.0751(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(5) . ?
C1 C5 1.411(5) . ?
C1 Fe1 2.041(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.423(6) . ?
C2 Fe1 2.026(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.408(5) . ?
C3 Fe1 2.040(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.396(5) . ?
C4 Fe1 2.037(4) . ?
C4 H4 0.9800 . ?
C5 Fe1 2.041(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.421(5) . ?
C6 C10 1.425(5) . ?
C6 Fe1 2.033(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.410(5) . ?
C7 Fe1 2.049(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.417(5) . ?
C8 Fe1 2.050(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.436(5) . ?
C9 Fe1 2.042(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.464(4) . ?
C10 Fe1 2.045(3) . ?
C11 C12 1.330(4) . ?
C11 O2 1.379(4) . ?
C12 C13 1.444(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 C19 1.395(4) . ?
C14 C16 1.392(5) . ?
C14 C15 1.462(5) . ?
C15 O1 1.201(4) . ?
C15 O2 1.380(4) . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 C20 1.499(5) . ?
C19 H19 0.9300 . ?
C20 O4 1.190(4) . ?
C20 O3 1.324(5) . ?
C21 O3 1.449(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.7(4) . . ?
C2 C1 Fe1 69.3(2) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 H1 126.2 . . ?
C5 C1 H1 126.2 . . ?
Fe1 C1 H1 126.2 . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 Fe1 70.5(2) . . ?
C3 C2 Fe1 70.1(2) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 Fe1 69.7(2) . . ?
C2 C3 Fe1 69.0(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 Fe1 70.2(2) . . ?
C3 C4 Fe1 69.9(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 Fe1 69.8(2) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 70.0(2) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 69.0(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 108.8(3) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 Fe1 69.43(19) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 125.6 . . ?
C8 C9 C10 107.5(3) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.53(19) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 107.5(3) . . ?
C6 C10 C11 126.0(3) . . ?
C9 C10 C11 126.4(3) . . ?
C6 C10 Fe1 69.1(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
C11 C10 Fe1 124.4(2) . . ?
C12 C11 O2 121.8(3) . . ?
C12 C11 C10 126.4(3) . . ?
O2 C11 C10 111.9(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C19 119.1(3) . . ?
C14 C13 C12 118.5(3) . . ?
C19 C13 C12 122.4(3) . . ?
C16 C14 C13 120.4(3) . . ?
C16 C14 C15 119.4(3) . . ?
C13 C14 C15 120.3(3) . . ?
O1 C15 O2 117.1(3) . . ?
O1 C15 C14 126.1(3) . . ?
O2 C15 C14 116.9(3) . . ?
C17 C16 C14 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C14 C16 H16 119.9 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 C20 122.4(3) . . ?
C17 C18 C20 117.5(3) . . ?
C18 C19 C13 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C13 C19 H19 119.9 . . ?
O4 C20 O3 123.1(4) . . ?
O4 C20 C18 124.1(4) . . ?
O3 C20 C18 112.8(3) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 Fe1 C6 121.42(16) . . ?
C2 Fe1 C4 68.18(16) . . ?
C6 Fe1 C4 157.24(15) . . ?
C2 Fe1 C1 40.18(15) . . ?
C6 Fe1 C1 105.20(16) . . ?
C4 Fe1 C1 67.91(16) . . ?
C2 Fe1 C5 67.75(15) . . ?
C6 Fe1 C5 120.82(15) . . ?
C4 Fe1 C5 40.03(15) . . ?
C1 Fe1 C5 40.45(14) . . ?
C2 Fe1 C9 122.79(16) . . ?
C6 Fe1 C9 69.00(15) . . ?
C4 Fe1 C9 125.63(16) . . ?
C1 Fe1 C9 157.24(14) . . ?
C5 Fe1 C9 161.35(14) . . ?
C2 Fe1 C3 40.97(17) . . ?
C6 Fe1 C3 159.22(16) . . ?
C4 Fe1 C3 40.40(16) . . ?
C1 Fe1 C3 68.16(17) . . ?
C5 Fe1 C3 67.71(16) . . ?
C9 Fe1 C3 109.07(17) . . ?
C2 Fe1 C10 106.41(14) . . ?
C6 Fe1 C10 40.92(13) . . ?
C4 Fe1 C10 161.41(15) . . ?
C1 Fe1 C10 120.22(14) . . ?
C5 Fe1 C10 156.19(15) . . ?
C9 Fe1 C10 41.14(13) . . ?
C3 Fe1 C10 123.99(16) . . ?
C2 Fe1 C7 157.96(17) . . ?
C6 Fe1 C7 40.75(14) . . ?
C4 Fe1 C7 123.24(15) . . ?
C1 Fe1 C7 122.40(17) . . ?
C5 Fe1 C7 107.77(15) . . ?
C9 Fe1 C7 68.37(15) . . ?
C3 Fe1 C7 159.38(17) . . ?
C10 Fe1 C7 68.49(14) . . ?
C2 Fe1 C8 159.75(17) . . ?
C6 Fe1 C8 68.29(16) . . ?
C4 Fe1 C8 110.19(16) . . ?
C1 Fe1 C8 159.57(15) . . ?
C5 Fe1 C8 124.93(15) . . ?
C9 Fe1 C8 40.50(14) . . ?
C3 Fe1 C8 124.56(18) . . ?
C10 Fe1 C8 68.36(14) . . ?
C7 Fe1 C8 40.24(15) . . ?
C11 O2 C15 122.3(3) . . ?
C20 O3 C21 113.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.6(4) . . . . ?
Fe1 C1 C2 C3 -60.1(3) . . . . ?
C5 C1 C2 Fe1 59.5(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
Fe1 C2 C3 C4 -59.5(3) . . . . ?
C1 C2 C3 Fe1 60.3(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
Fe1 C3 C4 C5 -59.8(3) . . . . ?
C2 C3 C4 Fe1 59.0(3) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
Fe1 C4 C5 C1 -59.2(3) . . . . ?
C3 C4 C5 Fe1 59.7(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
Fe1 C1 C5 C4 59.3(3) . . . . ?
C2 C1 C5 Fe1 -59.2(3) . . . . ?
C10 C6 C7 C8 0.8(4) . . . . ?
Fe1 C6 C7 C8 -59.2(3) . . . . ?
C10 C6 C7 Fe1 60.0(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
Fe1 C7 C8 C9 -58.6(3) . . . . ?
C6 C7 C8 Fe1 58.6(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
Fe1 C8 C9 C10 -59.7(2) . . . . ?
C7 C8 C9 Fe1 58.9(3) . . . . ?
C7 C6 C10 C9 -1.3(4) . . . . ?
Fe1 C6 C10 C9 58.9(2) . . . . ?
C7 C6 C10 C11 -178.2(3) . . . . ?
Fe1 C6 C10 C11 -118.0(3) . . . . ?
C7 C6 C10 Fe1 -60.2(3) . . . . ?
C8 C9 C10 C6 1.3(4) . . . . ?
Fe1 C9 C10 C6 -58.7(2) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
Fe1 C9 C10 C11 118.2(3) . . . . ?
C8 C9 C10 Fe1 60.0(3) . . . . ?
C6 C10 C11 C12 7.9(6) . . . . ?
C9 C10 C11 C12 -168.4(4) . . . . ?
Fe1 C10 C11 C12 -80.0(4) . . . . ?
C6 C10 C11 O2 -171.8(3) . . . . ?
C9 C10 C11 O2 11.8(5) . . . . ?
Fe1 C10 C11 O2 100.3(3) . . . . ?
O2 C11 C12 C13 -1.9(5) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C11 C12 C13 C19 -178.1(3) . . . . ?
C19 C13 C14 C16 0.3(5) . . . . ?
C12 C13 C14 C16 -178.7(3) . . . . ?
C19 C13 C14 C15 179.0(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C16 C14 C15 O1 -1.3(6) . . . . ?
C13 C14 C15 O1 180.0(3) . . . . ?
C16 C14 C15 O2 178.8(3) . . . . ?
C13 C14 C15 O2 0.1(5) . . . . ?
C13 C14 C16 C17 1.5(5) . . . . ?
C15 C14 C16 C17 -177.2(3) . . . . ?
C14 C16 C17 C18 -2.4(6) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C16 C17 C18 C20 179.3(3) . . . . ?
C17 C18 C19 C13 0.3(5) . . . . ?
C20 C18 C19 C13 -177.4(3) . . . . ?
C14 C13 C19 C18 -1.2(5) . . . . ?
C12 C13 C19 C18 177.8(3) . . . . ?
C19 C18 C20 O4 173.8(4) . . . . ?
C17 C18 C20 O4 -3.9(6) . . . . ?
C19 C18 C20 O3 -7.4(5) . . . . ?
C17 C18 C20 O3 174.8(3) . . . . ?
C1 C2 Fe1 C6 75.7(3) . . . . ?
C3 C2 Fe1 C6 -165.4(2) . . . . ?
C1 C2 Fe1 C4 -81.2(2) . . . . ?
C3 C2 Fe1 C4 37.8(2) . . . . ?
C3 C2 Fe1 C1 119.0(3) . . . . ?
C1 C2 Fe1 C5 -37.8(2) . . . . ?
C3 C2 Fe1 C5 81.1(3) . . . . ?
C1 C2 Fe1 C9 159.6(2) . . . . ?
C3 C2 Fe1 C9 -81.4(3) . . . . ?
C1 C2 Fe1 C3 -119.0(3) . . . . ?
C1 C2 Fe1 C10 117.7(2) . . . . ?
C3 C2 Fe1 C10 -123.3(2) . . . . ?
C1 C2 Fe1 C7 44.6(5) . . . . ?
C3 C2 Fe1 C7 163.6(4) . . . . ?
C1 C2 Fe1 C8 -170.5(4) . . . . ?
C3 C2 Fe1 C8 -51.5(5) . . . . ?
C7 C6 Fe1 C2 -162.7(2) . . . . ?
C10 C6 Fe1 C2 78.5(2) . . . . ?
C7 C6 Fe1 C4 -53.5(5) . . . . ?
C10 C6 Fe1 C4 -172.2(3) . . . . ?
C7 C6 Fe1 C1 -122.4(2) . . . . ?
C10 C6 Fe1 C1 118.9(2) . . . . ?
C7 C6 Fe1 C5 -81.5(3) . . . . ?
C10 C6 Fe1 C5 159.74(19) . . . . ?
C7 C6 Fe1 C9 80.8(2) . . . . ?
C10 C6 Fe1 C9 -37.94(19) . . . . ?
C7 C6 Fe1 C3 169.4(4) . . . . ?
C10 C6 Fe1 C3 50.6(5) . . . . ?
C7 C6 Fe1 C10 118.8(3) . . . . ?
C10 C6 Fe1 C7 -118.8(3) . . . . ?
C7 C6 Fe1 C8 37.2(2) . . . . ?
C10 C6 Fe1 C8 -81.6(2) . . . . ?
C5 C4 Fe1 C2 80.9(2) . . . . ?
C3 C4 Fe1 C2 -38.3(3) . . . . ?
C5 C4 Fe1 C6 -38.9(5) . . . . ?
C3 C4 Fe1 C6 -158.1(4) . . . . ?
C5 C4 Fe1 C1 37.5(2) . . . . ?
C3 C4 Fe1 C1 -81.8(3) . . . . ?
C3 C4 Fe1 C5 -119.3(3) . . . . ?
C5 C4 Fe1 C9 -163.6(2) . . . . ?
C3 C4 Fe1 C9 77.2(3) . . . . ?
C5 C4 Fe1 C3 119.3(3) . . . . ?
C5 C4 Fe1 C10 157.3(4) . . . . ?
C3 C4 Fe1 C10 38.0(6) . . . . ?
C5 C4 Fe1 C7 -77.7(3) . . . . ?
C3 C4 Fe1 C7 163.0(3) . . . . ?
C5 C4 Fe1 C8 -120.7(2) . . . . ?
C3 C4 Fe1 C8 120.0(3) . . . . ?
C5 C1 Fe1 C2 -119.0(4) . . . . ?
C2 C1 Fe1 C6 -121.0(2) . . . . ?
C5 C1 Fe1 C6 120.0(2) . . . . ?
C2 C1 Fe1 C4 81.9(3) . . . . ?
C5 C1 Fe1 C4 -37.1(2) . . . . ?
C2 C1 Fe1 C5 119.0(4) . . . . ?
C2 C1 Fe1 C9 -49.2(5) . . . . ?
C5 C1 Fe1 C9 -168.2(4) . . . . ?
C2 C1 Fe1 C3 38.2(2) . . . . ?
C5 C1 Fe1 C3 -80.8(3) . . . . ?
C2 C1 Fe1 C10 -79.4(3) . . . . ?
C5 C1 Fe1 C10 161.6(2) . . . . ?
C2 C1 Fe1 C7 -161.8(2) . . . . ?
C5 C1 Fe1 C7 79.2(3) . . . . ?
C2 C1 Fe1 C8 170.6(4) . . . . ?
C5 C1 Fe1 C8 51.6(6) . . . . ?
C4 C5 Fe1 C2 -82.1(3) . . . . ?
C1 C5 Fe1 C2 37.6(2) . . . . ?
C4 C5 Fe1 C6 163.6(2) . . . . ?
C1 C5 Fe1 C6 -76.7(3) . . . . ?
C1 C5 Fe1 C4 119.7(3) . . . . ?
C4 C5 Fe1 C1 -119.7(3) . . . . ?
C4 C5 Fe1 C9 46.0(5) . . . . ?
C1 C5 Fe1 C9 165.7(4) . . . . ?
C4 C5 Fe1 C3 -37.7(2) . . . . ?
C1 C5 Fe1 C3 82.0(3) . . . . ?
C4 C5 Fe1 C10 -162.2(3) . . . . ?
C1 C5 Fe1 C10 -42.6(4) . . . . ?
C4 C5 Fe1 C7 120.9(2) . . . . ?
C1 C5 Fe1 C7 -119.4(3) . . . . ?
C4 C5 Fe1 C8 79.8(3) . . . . ?
C1 C5 Fe1 C8 -160.5(2) . . . . ?
C8 C9 Fe1 C2 164.6(2) . . . . ?
C10 C9 Fe1 C2 -76.9(3) . . . . ?
C8 C9 Fe1 C6 -80.8(2) . . . . ?
C10 C9 Fe1 C6 37.75(19) . . . . ?
C8 C9 Fe1 C4 79.3(3) . . . . ?
C10 C9 Fe1 C4 -162.2(2) . . . . ?
C8 C9 Fe1 C1 -159.9(4) . . . . ?
C10 C9 Fe1 C1 -41.4(5) . . . . ?
C8 C9 Fe1 C5 44.6(6) . . . . ?
C10 C9 Fe1 C5 163.1(4) . . . . ?
C8 C9 Fe1 C3 121.3(3) . . . . ?
C10 C9 Fe1 C3 -120.2(2) . . . . ?
C8 C9 Fe1 C10 -118.5(3) . . . . ?
C8 C9 Fe1 C7 -36.9(2) . . . . ?
C10 C9 Fe1 C7 81.6(2) . . . . ?
C10 C9 Fe1 C8 118.5(3) . . . . ?
C4 C3 Fe1 C2 118.6(3) . . . . ?
C4 C3 Fe1 C6 156.0(4) . . . . ?
C2 C3 Fe1 C6 37.5(6) . . . . ?
C2 C3 Fe1 C4 -118.6(3) . . . . ?
C4 C3 Fe1 C1 81.1(3) . . . . ?
C2 C3 Fe1 C1 -37.5(2) . . . . ?
C4 C3 Fe1 C5 37.3(2) . . . . ?
C2 C3 Fe1 C5 -81.2(3) . . . . ?
C4 C3 Fe1 C9 -123.0(2) . . . . ?
C2 C3 Fe1 C9 118.4(2) . . . . ?
C4 C3 Fe1 C10 -166.3(2) . . . . ?
C2 C3 Fe1 C10 75.1(3) . . . . ?
C4 C3 Fe1 C7 -43.9(6) . . . . ?
C2 C3 Fe1 C7 -162.5(4) . . . . ?
C4 C3 Fe1 C8 -80.6(3) . . . . ?
C2 C3 Fe1 C8 160.8(2) . . . . ?
C6 C10 Fe1 C2 -119.3(2) . . . . ?
C9 C10 Fe1 C2 121.4(2) . . . . ?
C11 C10 Fe1 C2 0.7(3) . . . . ?
C9 C10 Fe1 C6 -119.3(3) . . . . ?
C11 C10 Fe1 C6 120.1(4) . . . . ?
C6 C10 Fe1 C4 170.5(4) . . . . ?
C9 C10 Fe1 C4 51.3(5) . . . . ?
C11 C10 Fe1 C4 -69.4(6) . . . . ?
C6 C10 Fe1 C1 -78.0(2) . . . . ?
C9 C10 Fe1 C1 162.8(2) . . . . ?
C11 C10 Fe1 C1 42.1(3) . . . . ?
C6 C10 Fe1 C5 -47.4(4) . . . . ?
C9 C10 Fe1 C5 -166.7(3) . . . . ?
C11 C10 Fe1 C5 72.6(5) . . . . ?
C6 C10 Fe1 C9 119.3(3) . . . . ?
C11 C10 Fe1 C9 -120.7(4) . . . . ?
C6 C10 Fe1 C3 -160.7(2) . . . . ?
C9 C10 Fe1 C3 80.1(3) . . . . ?
C11 C10 Fe1 C3 -40.6(4) . . . . ?
C6 C10 Fe1 C7 38.0(2) . . . . ?
C9 C10 Fe1 C7 -81.3(2) . . . . ?
C11 C10 Fe1 C7 158.0(3) . . . . ?
C6 C10 Fe1 C8 81.4(2) . . . . ?
C9 C10 Fe1 C8 -37.9(2) . . . . ?
C11 C10 Fe1 C8 -158.6(3) . . . . ?
C8 C7 Fe1 C2 162.0(4) . . . . ?
C6 C7 Fe1 C2 42.4(5) . . . . ?
C8 C7 Fe1 C6 119.6(3) . . . . ?
C8 C7 Fe1 C4 -82.2(3) . . . . ?
C6 C7 Fe1 C4 158.2(2) . . . . ?
C8 C7 Fe1 C1 -165.5(2) . . . . ?
C6 C7 Fe1 C1 74.9(3) . . . . ?
C8 C7 Fe1 C5 -123.5(2) . . . . ?
C6 C7 Fe1 C5 116.9(2) . . . . ?
C8 C7 Fe1 C9 37.1(2) . . . . ?
C6 C7 Fe1 C9 -82.5(2) . . . . ?
C8 C7 Fe1 C3 -49.7(5) . . . . ?
C6 C7 Fe1 C3 -169.3(4) . . . . ?
C8 C7 Fe1 C10 81.5(2) . . . . ?
C6 C7 Fe1 C10 -38.1(2) . . . . ?
C6 C7 Fe1 C8 -119.6(3) . . . . ?
C7 C8 Fe1 C2 -160.5(4) . . . . ?
C9 C8 Fe1 C2 -40.2(6) . . . . ?
C7 C8 Fe1 C6 -37.6(2) . . . . ?
C9 C8 Fe1 C6 82.7(2) . . . . ?
C7 C8 Fe1 C4 118.0(2) . . . . ?
C9 C8 Fe1 C4 -121.7(2) . . . . ?
C7 C8 Fe1 C1 37.3(5) . . . . ?
C9 C8 Fe1 C1 157.6(4) . . . . ?
C7 C8 Fe1 C5 75.6(3) . . . . ?
C9 C8 Fe1 C5 -164.1(2) . . . . ?
C7 C8 Fe1 C9 -120.3(3) . . . . ?
C7 C8 Fe1 C3 161.0(2) . . . . ?
C9 C8 Fe1 C3 -78.7(3) . . . . ?
C7 C8 Fe1 C10 -81.8(2) . . . . ?
C9 C8 Fe1 C10 38.5(2) . . . . ?
C9 C8 Fe1 C7 120.3(3) . . . . ?
C12 C11 O2 C15 2.0(5) . . . . ?
C10 C11 O2 C15 -178.2(3) . . . . ?
O1 C15 O2 C11 179.1(3) . . . . ?
C14 C15 O2 C11 -1.0(5) . . . . ?
O4 C20 O3 C21 2.6(6) . . . . ?
C18 C20 O3 C21 -176.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1060479'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Fe O4'
_chemical_formula_weight         402.21

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.984(5)
_cell_length_b                   7.585(3)
_cell_length_c                   19.439(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.046(7)
_cell_angle_gamma                90.00
_cell_volume                     1809.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_T_max  0.8336
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 CCD'
_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            9365
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3544
_reflns_number_gt                2556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0300P)²+0.5500P] 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         3544
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2607(2) 0.1606(4) 0.87806(16) 0.0373(7) Uani 1 1 d . . .
C2 C 0.2131(2) 0.1192(4) 0.80373(16) 0.0413(7) Uani 1 1 d . . .
H2 H 0.1501 0.0422 0.7825 0.050 Uiso 1 1 calc R . .
C3 C 0.2719(3) 0.2114(4) 0.76530(19) 0.0482(8) Uani 1 1 d . . .
H3 H 0.2576 0.2080 0.7126 0.058 Uiso 1 1 calc R . .
C4 C 0.3551(3) 0.3050(4) 0.81559(18) 0.0489(8) Uani 1 1 d . . .
H4 H 0.4094 0.3778 0.8038 0.059 Uiso 1 1 calc R . .
C5 C 0.3507(3) 0.2764(4) 0.88596(19) 0.0485(8) Uani 1 1 d . . .
H5 H 0.3991 0.3272 0.9314 0.058 Uiso 1 1 calc R . .
C6 C 0.4239(3) -0.1766(4) 0.89874(18) 0.0492(8) Uani 1 1 d . . .
H6 H 0.4004 -0.2166 0.9392 0.059 Uiso 1 1 calc R . .
C7 C 0.5113(3) -0.0685(5) 0.90511(18) 0.0473(8) Uani 1 1 d . . .
H7 H 0.5609 -0.0190 0.9504 0.057 Uiso 1 1 calc R . .
C8 C 0.5159(3) -0.0399(5) 0.83489(18) 0.0500(8) Uani 1 1 d . . .
H8 H 0.5699 0.0319 0.8223 0.060 Uiso 1 1 calc R . .
C9 C 0.4303(3) -0.1360(4) 0.78594(18) 0.0476(8) Uani 1 1 d . . .
H9 H 0.4138 -0.1421 0.7331 0.057 Uiso 1 1 calc R . .
C10 C 0.3735(3) -0.2210(4) 0.82550(18) 0.0487(8) Uani 1 1 d . . .
H10 H 0.3098 -0.2976 0.8059 0.058 Uiso 1 1 calc R . .
C11 C 0.2262(2) 0.0987(4) 0.93638(15) 0.0335(6) Uani 1 1 d . . .
C12 C 0.1982(2) 0.0466(4) 0.98528(15) 0.0352(6) Uani 1 1 d . . .
C13 C 0.1624(3) -0.0014(4) 1.04535(15) 0.0376(7) Uani 1 1 d . . .
C14 C 0.0983(2) 0.1219(4) 1.06649(15) 0.0326(6) Uani 1 1 d . . .
H14 H 0.0810 0.2285 1.0418 0.039 Uiso 1 1 calc R . .
C15 C 0.0603(2) 0.0868(4) 1.12370(14) 0.0323(6) Uani 1 1 d . . .
C16 C 0.0843(2) -0.0732(4) 1.15981(16) 0.0397(7) Uani 1 1 d . . .
H16 H 0.0584 -0.0977 1.1981 0.048 Uiso 1 1 calc R . .
C17 C 0.1462(3) -0.1951(4) 1.13900(16) 0.0439(8) Uani 1 1 d . . .
H17 H 0.1626 -0.3020 1.1636 0.053 Uiso 1 1 calc R . .
C18 C 0.1846(2) -0.1612(4) 1.08208(14) 0.0338(6) Uani 1 1 d . . .
C19 C 0.2541(3) -0.2954(4) 1.06138(18) 0.0442(7) Uani 1 1 d . . .
C20 C 0.3431(3) -0.5664(5) 1.08978(18) 0.0512(9) Uani 1 1 d . . .
H20A H 0.3052 -0.6307 1.0464 0.077 Uiso 1 1 calc R . .
H20B H 0.3654 -0.6460 1.1304 0.077 Uiso 1 1 calc R . .
H20C H 0.4061 -0.5106 1.0840 0.077 Uiso 1 1 calc R . .
C21 C -0.0065(2) 0.2177(4) 1.14782(16) 0.0361(7) Uani 1 1 d . . .
C22 C -0.0944(3) 0.4944(4) 1.12444(18) 0.0474(8) Uani 1 1 d . . .
H22A H -0.1611 0.4414 1.1253 0.071 Uiso 1 1 calc R . .
H22B H -0.1104 0.5869 1.0888 0.071 Uiso 1 1 calc R . .
H22C H -0.0560 0.5424 1.1715 0.071 Uiso 1 1 calc R . .
Fe1 Fe 0.37138(3) 0.04398(5) 0.83987(2) 0.03087(12) Uani 1 1 d . . .
O1 O 0.27238(19) -0.4350(3) 1.10262(12) 0.0527(6) Uani 1 1 d . . .
O2 O 0.29079(19) -0.2822(3) 1.01358(13) 0.0559(6) Uani 1 1 d . . .
O3 O -0.02713(19) 0.3617(3) 1.10586(12) 0.0540(6) Uani 1 1 d . . .
O4 O -0.03648(18) 0.1990(3) 1.19958(11) 0.0500(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(4) . ?
C1 C11 1.428(4) . ?
C1 C5 1.430(5) . ?
C1 Fe1 2.024(3) . ?
C2 C3 1.416(4) . ?
C2 Fe1 2.025(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.392(5) . ?
C3 Fe1 2.040(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.404(5) . ?
C4 Fe1 2.030(3) . ?
C4 H4 0.9800 . ?
C5 Fe1 2.035(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.373(5) . ?
C6 C10 1.400(5) . ?
C6 Fe1 2.016(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.403(4) . ?
C7 Fe1 2.033(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.408(5) . ?
C8 Fe1 2.013(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.386(5) . ?
C9 Fe1 2.018(3) . ?
C9 H9 0.9800 . ?
C10 Fe1 2.030(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.190(4) . ?
C12 C13 1.438(4) . ?
C13 C18 1.388(4) . ?
C13 C14 1.400(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C21 1.492(4) . ?
C16 C17 1.371(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.500(4) . ?
C19 O2 1.179(4) . ?
C19 O1 1.302(4) . ?
C20 O1 1.431(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.200(3) . ?
C21 O3 1.337(4) . ?
C22 O3 1.453(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C11 126.5(3) . . ?
C2 C1 C5 108.4(3) . . ?
C11 C1 C5 125.1(3) . . ?
C2 C1 Fe1 69.67(16) . . ?
C11 C1 Fe1 126.3(2) . . ?
C5 C1 Fe1 69.77(17) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 Fe1 69.59(16) . . ?
C3 C2 Fe1 70.18(18) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 126.3 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 69.65(18) . . ?
C2 C3 Fe1 69.06(17) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 109.7(3) . . ?
C3 C4 Fe1 70.36(19) . . ?
C5 C4 Fe1 69.96(19) . . ?
C3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C1 106.4(3) . . ?
C4 C5 Fe1 69.63(19) . . ?
C1 C5 Fe1 68.95(17) . . ?
C4 C5 H5 126.8 . . ?
C1 C5 H5 126.8 . . ?
Fe1 C5 H5 126.8 . . ?
C7 C6 C10 109.5(3) . . ?
C7 C6 Fe1 70.86(19) . . ?
C10 C6 Fe1 70.32(19) . . ?
C7 C6 H6 125.3 . . ?
C10 C6 H6 125.3 . . ?
Fe1 C6 H6 125.3 . . ?
C6 C7 C8 107.5(3) . . ?
C6 C7 Fe1 69.50(18) . . ?
C8 C7 Fe1 68.97(17) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 Fe1 70.47(17) . . ?
C9 C8 Fe1 69.73(18) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 Fe1 70.47(18) . . ?
C8 C9 Fe1 69.39(18) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 107.2(3) . . ?
C9 C10 Fe1 69.49(19) . . ?
C6 C10 Fe1 69.19(19) . . ?
C9 C10 H10 126.4 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C1 179.5(3) . . ?
C11 C12 C13 175.3(3) . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C12 124.8(3) . . ?
C14 C13 C12 116.8(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 C21 121.5(3) . . ?
C16 C15 C21 118.8(3) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 C19 119.7(3) . . ?
C13 C18 C19 119.8(3) . . ?
O2 C19 O1 121.0(3) . . ?
O2 C19 C18 125.9(3) . . ?
O1 C19 C18 113.1(3) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 O3 123.6(3) . . ?
O4 C21 C15 124.5(3) . . ?
O3 C21 C15 111.9(3) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 Fe1 C6 67.51(14) . . ?
C8 Fe1 C9 40.89(14) . . ?
C6 Fe1 C9 67.56(14) . . ?
C8 Fe1 C1 160.11(13) . . ?
C6 Fe1 C1 107.66(13) . . ?
C9 Fe1 C1 157.12(14) . . ?
C8 Fe1 C2 158.22(13) . . ?
C6 Fe1 C2 123.20(14) . . ?
C9 Fe1 C2 121.61(14) . . ?
C1 Fe1 C2 40.74(12) . . ?
C8 Fe1 C4 108.96(15) . . ?
C6 Fe1 C4 158.67(14) . . ?
C9 Fe1 C4 124.57(14) . . ?
C1 Fe1 C4 68.07(13) . . ?
C2 Fe1 C4 68.15(14) . . ?
C8 Fe1 C10 68.04(15) . . ?
C6 Fe1 C10 40.49(13) . . ?
C9 Fe1 C10 40.04(14) . . ?
C1 Fe1 C10 121.74(14) . . ?
C2 Fe1 C10 106.78(15) . . ?
C4 Fe1 C10 159.76(13) . . ?
C8 Fe1 C7 40.56(13) . . ?
C6 Fe1 C7 39.64(13) . . ?
C9 Fe1 C7 68.11(14) . . ?
C1 Fe1 C7 123.48(13) . . ?
C2 Fe1 C7 159.05(13) . . ?
C4 Fe1 C7 123.94(15) . . ?
C10 Fe1 C7 67.74(14) . . ?
C8 Fe1 C5 123.62(15) . . ?
C6 Fe1 C5 122.54(14) . . ?
C9 Fe1 C5 160.36(14) . . ?
C1 Fe1 C5 41.27(13) . . ?
C2 Fe1 C5 69.15(14) . . ?
C4 Fe1 C5 40.42(13) . . ?
C10 Fe1 C5 158.11(14) . . ?
C7 Fe1 C5 107.95(14) . . ?
C8 Fe1 C3 123.11(13) . . ?
C6 Fe1 C3 159.81(15) . . ?
C9 Fe1 C3 108.14(14) . . ?
C1 Fe1 C3 68.16(12) . . ?
C2 Fe1 C3 40.76(12) . . ?
C4 Fe1 C3 39.99(14) . . ?
C10 Fe1 C3 123.53(15) . . ?
C7 Fe1 C3 159.11(14) . . ?
C5 Fe1 C3 68.26(14) . . ?
C19 O1 C20 117.2(3) . . ?
C21 O3 C22 115.5(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
C11 C1 C2 C3 179.0(3) . . . . ?
C5 C1 C2 C3 -1.1(3) . . . . ?
Fe1 C1 C2 C3 -60.3(2) . . . . ?
C11 C1 C2 Fe1 -120.8(3) . . . . ?
C5 C1 C2 Fe1 59.2(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
Fe1 C2 C3 C4 -58.9(2) . . . . ?
C1 C2 C3 Fe1 59.9(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
Fe1 C3 C4 C5 -59.1(2) . . . . ?
C2 C3 C4 Fe1 58.5(2) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
Fe1 C4 C5 C1 -59.5(2) . . . . ?
C3 C4 C5 Fe1 59.3(2) . . . . ?
C2 C1 C5 C4 0.8(3) . . . . ?
C11 C1 C5 C4 -179.3(3) . . . . ?
Fe1 C1 C5 C4 59.9(2) . . . . ?
C2 C1 C5 Fe1 -59.1(2) . . . . ?
C11 C1 C5 Fe1 120.8(3) . . . . ?
C10 C6 C7 C8 1.3(4) . . . . ?
Fe1 C6 C7 C8 -58.7(2) . . . . ?
C10 C6 C7 Fe1 59.9(2) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
Fe1 C7 C8 C9 -60.1(2) . . . . ?
C6 C7 C8 Fe1 59.0(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
Fe1 C8 C9 C10 -60.1(2) . . . . ?
C7 C8 C9 Fe1 60.6(2) . . . . ?
C8 C9 C10 C6 0.2(4) . . . . ?
Fe1 C9 C10 C6 -59.1(2) . . . . ?
C8 C9 C10 Fe1 59.4(2) . . . . ?
C7 C6 C10 C9 -0.9(4) . . . . ?
Fe1 C6 C10 C9 59.3(2) . . . . ?
C7 C6 C10 Fe1 -60.3(2) . . . . ?
C2 C1 C11 C12 130(38) . . . . ?
C5 C1 C11 C12 -50(38) . . . . ?
Fe1 C1 C11 C12 39(38) . . . . ?
C1 C11 C12 C13 115(37) . . . . ?
C11 C12 C13 C18 -164(3) . . . . ?
C11 C12 C13 C14 17(4) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C21 179.0(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C21 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C16 C17 C18 C19 178.8(3) . . . . ?
C14 C13 C18 C17 -1.4(4) . . . . ?
C12 C13 C18 C17 -179.8(3) . . . . ?
C14 C13 C18 C19 -179.3(3) . . . . ?
C12 C13 C18 C19 2.3(4) . . . . ?
C17 C18 C19 O2 179.4(3) . . . . ?
C13 C18 C19 O2 -2.8(5) . . . . ?
C17 C18 C19 O1 -1.0(4) . . . . ?
C13 C18 C19 O1 176.9(3) . . . . ?
C14 C15 C21 O4 -175.6(3) . . . . ?
C16 C15 C21 O4 4.5(4) . . . . ?
C14 C15 C21 O3 2.8(4) . . . . ?
C16 C15 C21 O3 -177.1(3) . . . . ?
C7 C8 Fe1 C6 -37.1(2) . . . . ?
C9 C8 Fe1 C6 81.2(2) . . . . ?
C7 C8 Fe1 C9 -118.3(3) . . . . ?
C7 C8 Fe1 C1 42.6(5) . . . . ?
C9 C8 Fe1 C1 160.9(3) . . . . ?
C7 C8 Fe1 C2 -161.2(3) . . . . ?
C9 C8 Fe1 C2 -42.9(5) . . . . ?
C7 C8 Fe1 C4 120.4(2) . . . . ?
C9 C8 Fe1 C4 -121.3(2) . . . . ?
C7 C8 Fe1 C10 -81.0(2) . . . . ?
C9 C8 Fe1 C10 37.3(2) . . . . ?
C9 C8 Fe1 C7 118.3(3) . . . . ?
C7 C8 Fe1 C5 78.0(3) . . . . ?
C9 C8 Fe1 C5 -163.7(2) . . . . ?
C7 C8 Fe1 C3 162.4(2) . . . . ?
C9 C8 Fe1 C3 -79.3(2) . . . . ?
C7 C6 Fe1 C8 37.9(2) . . . . ?
C10 C6 Fe1 C8 -82.1(2) . . . . ?
C7 C6 Fe1 C9 82.3(2) . . . . ?
C10 C6 Fe1 C9 -37.6(2) . . . . ?
C7 C6 Fe1 C1 -121.5(2) . . . . ?
C10 C6 Fe1 C1 118.5(2) . . . . ?
C7 C6 Fe1 C2 -163.6(2) . . . . ?
C10 C6 Fe1 C2 76.4(2) . . . . ?
C7 C6 Fe1 C4 -46.7(5) . . . . ?
C10 C6 Fe1 C4 -166.7(3) . . . . ?
C7 C6 Fe1 C10 119.9(3) . . . . ?
C10 C6 Fe1 C7 -119.9(3) . . . . ?
C7 C6 Fe1 C5 -78.6(2) . . . . ?
C10 C6 Fe1 C5 161.4(2) . . . . ?
C7 C6 Fe1 C3 163.9(3) . . . . ?
C10 C6 Fe1 C3 43.9(5) . . . . ?
C10 C9 Fe1 C8 119.1(3) . . . . ?
C10 C9 Fe1 C6 38.0(2) . . . . ?
C8 C9 Fe1 C6 -81.1(2) . . . . ?
C10 C9 Fe1 C1 -44.2(4) . . . . ?
C8 C9 Fe1 C1 -163.3(3) . . . . ?
C10 C9 Fe1 C2 -78.1(2) . . . . ?
C8 C9 Fe1 C2 162.74(19) . . . . ?
C10 C9 Fe1 C4 -162.0(2) . . . . ?
C8 C9 Fe1 C4 78.9(2) . . . . ?
C8 C9 Fe1 C10 -119.1(3) . . . . ?
C10 C9 Fe1 C7 81.0(2) . . . . ?
C8 C9 Fe1 C7 -38.1(2) . . . . ?
C10 C9 Fe1 C5 163.1(4) . . . . ?
C8 C9 Fe1 C5 44.0(5) . . . . ?
C10 C9 Fe1 C3 -120.9(2) . . . . ?
C8 C9 Fe1 C3 120.0(2) . . . . ?
C2 C1 Fe1 C8 166.7(4) . . . . ?
C11 C1 Fe1 C8 -72.3(5) . . . . ?
C5 C1 Fe1 C8 47.0(5) . . . . ?
C2 C1 Fe1 C6 -120.7(2) . . . . ?
C11 C1 Fe1 C6 0.3(3) . . . . ?
C5 C1 Fe1 C6 119.5(2) . . . . ?
C2 C1 Fe1 C9 -46.7(4) . . . . ?
C11 C1 Fe1 C9 74.2(4) . . . . ?
C5 C1 Fe1 C9 -166.5(3) . . . . ?
C11 C1 Fe1 C2 121.0(4) . . . . ?
C5 C1 Fe1 C2 -119.7(3) . . . . ?
C2 C1 Fe1 C4 81.5(2) . . . . ?
C11 C1 Fe1 C4 -157.5(3) . . . . ?
C5 C1 Fe1 C4 -38.2(2) . . . . ?
C2 C1 Fe1 C10 -78.6(2) . . . . ?
C11 C1 Fe1 C10 42.4(3) . . . . ?
C5 C1 Fe1 C10 161.68(19) . . . . ?
C2 C1 Fe1 C7 -161.4(2) . . . . ?
C11 C1 Fe1 C7 -40.4(3) . . . . ?
C5 C1 Fe1 C7 78.9(2) . . . . ?
C2 C1 Fe1 C5 119.7(3) . . . . ?
C11 C1 Fe1 C5 -119.3(3) . . . . ?
C2 C1 Fe1 C3 38.3(2) . . . . ?
C11 C1 Fe1 C3 159.3(3) . . . . ?
C5 C1 Fe1 C3 -81.5(2) . . . . ?
C1 C2 Fe1 C8 -167.9(4) . . . . ?
C3 C2 Fe1 C8 -49.6(5) . . . . ?
C1 C2 Fe1 C6 78.2(2) . . . . ?
C3 C2 Fe1 C6 -163.5(2) . . . . ?
C1 C2 Fe1 C9 160.58(19) . . . . ?
C3 C2 Fe1 C9 -81.1(2) . . . . ?
C3 C2 Fe1 C1 118.3(3) . . . . ?
C1 C2 Fe1 C4 -81.3(2) . . . . ?
C3 C2 Fe1 C4 37.0(2) . . . . ?
C1 C2 Fe1 C10 119.5(2) . . . . ?
C3 C2 Fe1 C10 -122.3(2) . . . . ?
C1 C2 Fe1 C7 48.1(5) . . . . ?
C3 C2 Fe1 C7 166.3(4) . . . . ?
C1 C2 Fe1 C5 -37.80(19) . . . . ?
C3 C2 Fe1 C5 80.5(2) . . . . ?
C1 C2 Fe1 C3 -118.3(3) . . . . ?
C3 C4 Fe1 C8 119.3(2) . . . . ?
C5 C4 Fe1 C8 -120.0(2) . . . . ?
C3 C4 Fe1 C6 -164.1(3) . . . . ?
C5 C4 Fe1 C6 -43.4(5) . . . . ?
C3 C4 Fe1 C9 76.5(2) . . . . ?
C5 C4 Fe1 C9 -162.7(2) . . . . ?
C3 C4 Fe1 C1 -81.7(2) . . . . ?
C5 C4 Fe1 C1 39.0(2) . . . . ?
C3 C4 Fe1 C2 -37.65(19) . . . . ?
C5 C4 Fe1 C2 83.1(2) . . . . ?
C3 C4 Fe1 C10 41.5(5) . . . . ?
C5 C4 Fe1 C10 162.2(4) . . . . ?
C3 C4 Fe1 C7 161.81(19) . . . . ?
C5 C4 Fe1 C7 -77.5(2) . . . . ?
C3 C4 Fe1 C5 -120.7(3) . . . . ?
C5 C4 Fe1 C3 120.7(3) . . . . ?
C9 C10 Fe1 C8 -38.1(2) . . . . ?
C6 C10 Fe1 C8 80.6(2) . . . . ?
C9 C10 Fe1 C6 -118.7(3) . . . . ?
C6 C10 Fe1 C9 118.7(3) . . . . ?
C9 C10 Fe1 C1 161.40(19) . . . . ?
C6 C10 Fe1 C1 -79.9(2) . . . . ?
C9 C10 Fe1 C2 119.5(2) . . . . ?
C6 C10 Fe1 C2 -121.8(2) . . . . ?
C9 C10 Fe1 C4 47.3(5) . . . . ?
C6 C10 Fe1 C4 166.0(4) . . . . ?
C9 C10 Fe1 C7 -82.0(2) . . . . ?
C6 C10 Fe1 C7 36.7(2) . . . . ?
C9 C10 Fe1 C5 -164.8(3) . . . . ?
C6 C10 Fe1 C5 -46.1(5) . . . . ?
C9 C10 Fe1 C3 78.0(2) . . . . ?
C6 C10 Fe1 C3 -163.3(2) . . . . ?
C6 C7 Fe1 C8 -119.2(3) . . . . ?
C8 C7 Fe1 C6 119.2(3) . . . . ?
C6 C7 Fe1 C9 -80.8(2) . . . . ?
C8 C7 Fe1 C9 38.4(2) . . . . ?
C6 C7 Fe1 C1 76.8(2) . . . . ?
C8 C7 Fe1 C1 -164.0(2) . . . . ?
C6 C7 Fe1 C2 41.2(5) . . . . ?
C8 C7 Fe1 C2 160.4(4) . . . . ?
C6 C7 Fe1 C4 161.4(2) . . . . ?
C8 C7 Fe1 C4 -79.4(3) . . . . ?
C6 C7 Fe1 C10 -37.4(2) . . . . ?
C8 C7 Fe1 C10 81.8(2) . . . . ?
C6 C7 Fe1 C5 119.7(2) . . . . ?
C8 C7 Fe1 C5 -121.1(2) . . . . ?
C6 C7 Fe1 C3 -164.4(4) . . . . ?
C8 C7 Fe1 C3 -45.2(5) . . . . ?
C4 C5 Fe1 C8 79.7(2) . . . . ?
C1 C5 Fe1 C8 -162.62(18) . . . . ?
C4 C5 Fe1 C6 162.8(2) . . . . ?
C1 C5 Fe1 C6 -79.5(2) . . . . ?
C4 C5 Fe1 C9 46.6(5) . . . . ?
C1 C5 Fe1 C9 164.3(4) . . . . ?
C4 C5 Fe1 C1 -117.7(3) . . . . ?
C4 C5 Fe1 C2 -80.4(2) . . . . ?
C1 C5 Fe1 C2 37.32(18) . . . . ?
C1 C5 Fe1 C4 117.7(3) . . . . ?
C4 C5 Fe1 C10 -163.5(3) . . . . ?
C1 C5 Fe1 C10 -45.8(5) . . . . ?
C4 C5 Fe1 C7 121.6(2) . . . . ?
C1 C5 Fe1 C7 -120.7(2) . . . . ?
C4 C5 Fe1 C3 -36.5(2) . . . . ?
C1 C5 Fe1 C3 81.2(2) . . . . ?
C4 C3 Fe1 C8 -80.0(3) . . . . ?
C2 C3 Fe1 C8 160.3(2) . . . . ?
C4 C3 Fe1 C6 163.3(4) . . . . ?
C2 C3 Fe1 C6 43.5(5) . . . . ?
C4 C3 Fe1 C9 -122.6(2) . . . . ?
C2 C3 Fe1 C9 117.7(2) . . . . ?
C4 C3 Fe1 C1 81.5(2) . . . . ?
C2 C3 Fe1 C1 -38.25(19) . . . . ?
C4 C3 Fe1 C2 119.7(3) . . . . ?
C2 C3 Fe1 C4 -119.7(3) . . . . ?
C4 C3 Fe1 C10 -164.0(2) . . . . ?
C2 C3 Fe1 C10 76.2(2) . . . . ?
C4 C3 Fe1 C7 -46.6(5) . . . . ?
C2 C3 Fe1 C7 -166.3(3) . . . . ?
C4 C3 Fe1 C5 36.9(2) . . . . ?
C2 C3 Fe1 C5 -82.9(2) . . . . ?
O2 C19 O1 C20 3.1(5) . . . . ?
C18 C19 O1 C20 -176.5(3) . . . . ?
O4 C21 O3 C22 -3.1(4) . . . . ?
C15 C21 O3 C22 178.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.063
