#------------------------------------------------------------------------------
#$Date: 2017-03-01 23:09:30 +0200 (Wed, 01 Mar 2017) $
#$Revision: 192606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4125556
loop_
_publ_author_name
'Liu, Jian'
'Hu, Lianrui'
'Wang, Lei'
'Chen, Hui'
'Deng, Liang'
_publ_section_title
;
 An Iron(II) Ylide Complex as A Masked Open-Shell Iron Alkylidene Species
 in Its Alkylidene-Transfer Reactions with Alkenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b00484
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H35 F4 Fe N2 O2 P'
_chemical_formula_weight         714.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7064(17)
_cell_length_b                   13.0153(14)
_cell_length_c                   15.7175(17)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.37
_cell_volume                     3417.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+2.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4670
_reflns_number_total             5363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b00484_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               4125556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Fe1 Fe 0.0000 0.34528(3) 0.04114(3) 0.01857(11) Uani 1 2 d S
N1 N 0.10622(13) 0.36987(18) -0.01818(15) 0.0259(4) Uani 1 1 d .
O1 O 0.0000 0.4773(2) 0.12212(17) 0.0297(6) Uani 1 2 d S
O2 O 0.0000 0.2548(2) 0.15923(19) 0.0308(6) Uani 1 2 d S
P1 P 0.0000 0.19508(7) -0.04999(7) 0.0319(2) Uani 1 2 d S
F1 F 0.12312(15) 0.54379(17) -0.12342(14) 0.0558(6) Uani 1 1 d .
F2 F 0.18339(15) 0.38333(18) 0.13582(14) 0.0549(6) Uani 1 1 d .
C1 C 0.0867(2) 0.2258(2) -0.11284(19) 0.0383(7) Uani 1 1 d .
C2 C 0.1112(4) 0.1687(3) -0.1839(3) 0.0659(14) Uani 1 1 d .
H2 H 0.0806 0.1103 -0.2000 0.079 Uiso 1 1 calc R
C3 C 0.1770(4) 0.1935(4) -0.2309(3) 0.0825(19) Uani 1 1 d .
H3 H 0.1914 0.1551 -0.2800 0.099 Uiso 1 1 calc R
C4 C 0.2223(3) 0.2770(4) -0.2043(3) 0.0694(15) Uani 1 1 d .
H4 H 0.2698 0.2935 -0.2348 0.083 Uiso 1 1 calc R
C5 C 0.2011(2) 0.3368(3) -0.1355(2) 0.0488(9) Uani 1 1 d .
H5 H 0.2334 0.3939 -0.1200 0.059 Uiso 1 1 calc R
C6 C 0.13123(18) 0.3134(2) -0.08747(19) 0.0319(6) Uani 1 1 d .
C7 C 0.15198(16) 0.4572(2) 0.00407(19) 0.0311(6) Uani 1 1 d .
C8 C 0.15916(19) 0.5446(3) -0.0472(2) 0.0423(7) Uani 1 1 d .
C9 C 0.2008(3) 0.6323(4) -0.0225(3) 0.0619(12) Uani 1 1 d .
H9 H 0.2045 0.6899 -0.0595 0.074 Uiso 1 1 calc R
C10 C 0.2366(3) 0.6344(4) 0.0564(3) 0.0703(14) Uani 1 1 d .
H10 H 0.2663 0.6931 0.0735 0.084 Uiso 1 1 calc R
C11 C 0.2295(2) 0.5518(4) 0.1108(3) 0.0627(12) Uani 1 1 d .
H11 H 0.2521 0.5540 0.1662 0.075 Uiso 1 1 calc R
C12 C 0.18903(19) 0.4656(3) 0.0828(2) 0.0415(7) Uani 1 1 d .
C13 C 0.0000 0.0562(3) -0.0386(3) 0.0534(12) Uani 1 2 d SU
C14 C 0.0724(4) 0.0033(3) -0.0288(3) 0.0740(11) Uani 1 1 d U
H14 H 0.1219 0.0387 -0.0346 0.089 Uiso 1 1 calc R
C15 C 0.0716(5) -0.1027(4) -0.0102(4) 0.0944(15) Uani 1 1 d U
H15 H 0.1205 -0.1391 -0.0040 0.113 Uiso 1 1 calc R
C16 C 0.0000 -0.1535(6) -0.0011(7) 0.100(2) Uani 1 2 d SU
H16 H 0.0000 -0.2248 0.0117 0.120 Uiso 1 2 calc SR
C17 C 0.0000 0.5846(3) 0.0957(3) 0.0448(10) Uani 1 2 d SU
H17A H 0.0481 0.6000 0.0612 0.054 Uiso 0.50 1 calc PR
H17B H -0.0481 0.6000 0.0612 0.054 Uiso 0.50 1 calc PR
C18 C 0.0000 0.6446(5) 0.1725(5) 0.0796(16) Uani 1 2 d SU
H18A H 0.0479 0.6893 0.1734 0.096 Uiso 0.50 1 calc PR
H18B H -0.0479 0.6893 0.1734 0.096 Uiso 0.50 1 calc PR
C19 C 0.0000 0.5823(5) 0.2442(4) 0.0675(15) Uani 1 2 d SU
H19A H -0.0481 0.5961 0.2792 0.081 Uiso 0.50 1 calc PR
H19B H 0.0481 0.5961 0.2792 0.081 Uiso 0.50 1 calc PR
C20 C 0.0000 0.4739(4) 0.2149(3) 0.0433(11) Uani 1 2 d S
H20A H 0.0481 0.4376 0.2360 0.052 Uiso 0.50 1 calc PR
H20B H -0.0481 0.4376 0.2360 0.052 Uiso 0.50 1 calc PR
C21 C 0.0684(3) 0.1989(5) 0.1840(5) 0.0972(17) Uani 1 1 d U
H21A H 0.1029 0.2414 0.2212 0.117 Uiso 1 1 calc R
H21B H 0.0997 0.1782 0.1333 0.117 Uiso 1 1 calc R
C22 C 0.0404(4) 0.1080(5) 0.2300(5) 0.1071(18) Uani 1 1 d U
H22A H 0.0606 0.0450 0.2020 0.128 Uiso 1 1 calc R
H22B H 0.0606 0.1093 0.2892 0.128 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N1 Fe1 N1 121.90(13) 3 .
N1 Fe1 O1 98.44(8) 3 .
N1 Fe1 O1 98.44(8) . .
N1 Fe1 O2 118.18(7) 3 .
N1 Fe1 O2 118.18(7) . .
O1 Fe1 O2 85.87(11) . .
N1 Fe1 P1 81.71(7) 3 .
N1 Fe1 P1 81.71(7) . .
O1 Fe1 P1 179.69(8) . .
O2 Fe1 P1 93.82(9) . .
C6 N1 C7 117.4(2) . .
C6 N1 Fe1 122.9(2) . .
C7 N1 Fe1 119.08(18) . .
C17 O1 C20 108.3(3) . .
C17 O1 Fe1 126.9(3) . .
C20 O1 Fe1 124.8(3) . .
C21 O2 C21 108.4(5) . 3
C21 O2 Fe1 120.6(3) . .
C21 O2 Fe1 120.6(3) 3 .
C1 P1 C1 107.3(2) . 3
C1 P1 C13 105.97(14) . .
C1 P1 C13 105.97(14) 3 .
C1 P1 Fe1 98.37(11) . .
C1 P1 Fe1 98.37(10) 3 .
C13 P1 Fe1 138.13(18) . .
C2 C1 C6 119.8(4) . .
C2 C1 P1 123.7(3) . .
C6 C1 P1 116.5(2) . .
C3 C2 C1 122.7(5) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C2 C3 C4 117.6(4) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C5 C4 C3 122.5(4) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 120.4(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
N1 C6 C1 119.4(3) . .
N1 C6 C5 123.6(3) . .
C1 C6 C5 117.0(3) . .
C12 C7 C8 114.2(3) . .
C12 C7 N1 121.7(3) . .
C8 C7 N1 123.9(3) . .
F1 C8 C9 118.7(3) . .
F1 C8 C7 118.0(3) . .
C9 C8 C7 123.3(3) . .
C10 C9 C8 118.9(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.4(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 118.6(4) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
F2 C12 C11 118.6(3) . .
F2 C12 C7 116.9(3) . .
C11 C12 C7 124.5(3) . .
C14 C13 C14 119.6(6) . 3
C14 C13 P1 120.0(3) . .
C14 C13 P1 120.0(3) 3 .
C13 C14 C15 119.6(6) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 120.1(7) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C15 121.0(8) 3 .
C15 C16 H16 119.5 3 .
C15 C16 H16 119.5 . .
C18 C17 O1 106.3(5) . .
C18 C17 H17A 110.5 . .
O1 C17 H17A 110.5 . .
C18 C17 H17B 110.5 . .
O1 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C19 C18 C17 111.4(5) . .
C19 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
C18 C19 C20 107.6(5) . .
C18 C19 H19A 110.2 . .
C20 C19 H19A 110.2 . .
C18 C19 H19B 110.2 . .
C20 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
O1 C20 C19 106.4(4) . .
O1 C20 H20A 110.5 . .
C19 C20 H20A 110.5 . .
O1 C20 H20B 110.5 . .
C19 C20 H20B 110.5 . .
H20A C20 H20B 108.6 . .
O2 C21 C22 107.1(4) . .
O2 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O2 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.5 . .
C22 C22 C21 108.6(3) 3 .
C22 C22 H22A 110.0 3 .
C21 C22 H22A 110.0 . .
C22 C22 H22B 110.0 3 .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.030(2) 3
Fe1 N1 2.030(2) .
Fe1 O1 2.138(3) .
Fe1 O2 2.198(3) .
Fe1 P1 2.4235(11) .
N1 C6 1.379(4) .
N1 C7 1.413(4) .
O1 C17 1.457(5) .
O1 C20 1.459(5) .
O2 C21 1.409(5) .
O2 C21 1.409(5) 3
P1 C1 1.798(4) .
P1 C1 1.798(4) 3
P1 C13 1.817(5) .
F1 C8 1.341(4) .
F2 C12 1.360(4) .
C1 C2 1.403(4) .
C1 C6 1.419(5) .
C2 C3 1.363(8) .
C2 H2 0.9500 .
C3 C4 1.388(8) .
C3 H3 0.9500 .
C4 C5 1.380(6) .
C4 H4 0.9500 .
C5 C6 1.423(4) .
C5 H5 0.9500 .
C7 C12 1.388(4) .
C7 C8 1.400(4) .
C8 C9 1.392(5) .
C9 C10 1.378(7) .
C9 H9 0.9500 .
C10 C11 1.378(7) .
C10 H10 0.9500 .
C11 C12 1.381(5) .
C11 H11 0.9500 .
C13 C14 1.400(6) .
C13 C14 1.400(6) 3
C14 C15 1.411(7) .
C14 H14 0.9500 .
C15 C16 1.373(8) .
C15 H15 0.9500 .
C16 C15 1.373(8) 3
C16 H16 0.9500 .
C17 C18 1.437(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.389(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.484(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.463(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C22 1.349(12) 3
C22 H22A 0.9900 .
C22 H22B 0.9900 .
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_4
N1 Fe1 N1 C6 -65.0(3) 3 .
O1 Fe1 N1 C6 -170.5(2) . .
O2 Fe1 N1 C6 99.7(2) . .
P1 Fe1 N1 C6 9.8(2) . .
N1 Fe1 N1 C7 105.9(2) 3 .
O1 Fe1 N1 C7 0.4(2) . .
O2 Fe1 N1 C7 -89.4(2) . .
P1 Fe1 N1 C7 -179.3(2) . .
N1 Fe1 O1 C17 -62.10(7) 3 .
N1 Fe1 O1 C17 62.10(7) . .
O2 Fe1 O1 C17 180.0 . .
P1 Fe1 O1 C17 180.00(5) . .
N1 Fe1 O1 C20 117.90(7) 3 .
N1 Fe1 O1 C20 -117.90(7) . .
O2 Fe1 O1 C20 0.0 . .
P1 Fe1 O1 C20 0.00(5) . .
N1 Fe1 O2 C21 153.1(4) 3 .
N1 Fe1 O2 C21 -12.2(5) . .
O1 Fe1 O2 C21 -109.5(4) . .
P1 Fe1 O2 C21 70.5(4) . .
N1 Fe1 O2 C21 12.2(5) 3 3
N1 Fe1 O2 C21 -153.1(4) . 3
O1 Fe1 O2 C21 109.5(4) . 3
P1 Fe1 O2 C21 -70.5(4) . 3
N1 Fe1 P1 C1 116.56(13) 3 .
N1 Fe1 P1 C1 -7.56(12) . .
O1 Fe1 P1 C1 -125.50(11) . .
O2 Fe1 P1 C1 -125.50(11) . .
N1 Fe1 P1 C1 7.56(12) 3 3
N1 Fe1 P1 C1 -116.56(13) . 3
O1 Fe1 P1 C1 125.50(11) . 3
O2 Fe1 P1 C1 125.50(11) . 3
N1 Fe1 P1 C13 -117.94(7) 3 .
N1 Fe1 P1 C13 117.94(7) . .
O1 Fe1 P1 C13 0.000(11) . .
O2 Fe1 P1 C13 0.0 . .
C1 P1 C1 C2 -71.7(4) 3 .
C13 P1 C1 C2 41.2(4) . .
Fe1 P1 C1 C2 -173.2(3) . .
C1 P1 C1 C6 108.1(3) 3 .
C13 P1 C1 C6 -139.0(3) . .
Fe1 P1 C1 C6 6.6(2) . .
C6 C1 C2 C3 0.0(6) . .
P1 C1 C2 C3 179.8(4) . .
C1 C2 C3 C4 2.3(7) . .
C2 C3 C4 C5 -2.8(7) . .
C3 C4 C5 C6 1.0(6) . .
C7 N1 C6 C1 -179.3(2) . .
Fe1 N1 C6 C1 -8.3(4) . .
C7 N1 C6 C5 1.8(4) . .
Fe1 N1 C6 C5 172.8(2) . .
C2 C1 C6 N1 179.2(3) . .
P1 C1 C6 N1 -0.6(4) . .
C2 C1 C6 C5 -1.8(5) . .
P1 C1 C6 C5 178.4(2) . .
C4 C5 C6 N1 -179.8(3) . .
C4 C5 C6 C1 1.3(5) . .
C6 N1 C7 C12 -119.3(3) . .
Fe1 N1 C7 C12 69.3(3) . .
C6 N1 C7 C8 65.7(4) . .
Fe1 N1 C7 C8 -105.7(3) . .
C12 C7 C8 F1 -178.2(3) . .
N1 C7 C8 F1 -2.8(5) . .
C12 C7 C8 C9 1.0(5) . .
N1 C7 C8 C9 176.3(4) . .
F1 C8 C9 C10 178.7(4) . .
C7 C8 C9 C10 -0.4(7) . .
C8 C9 C10 C11 -1.6(8) . .
C9 C10 C11 C12 2.9(8) . .
C10 C11 C12 F2 178.7(4) . .
C10 C11 C12 C7 -2.3(7) . .
C8 C7 C12 F2 179.4(3) . .
N1 C7 C12 F2 3.9(4) . .
C8 C7 C12 C11 0.4(5) . .
N1 C7 C12 C11 -175.0(4) . .
C1 P1 C13 C14 37.2(5) . .
C1 P1 C13 C14 151.0(4) 3 .
Fe1 P1 C13 C14 -85.9(4) . .
C1 P1 C13 C14 -151.0(4) . 3
C1 P1 C13 C14 -37.2(5) 3 3
Fe1 P1 C13 C14 85.9(4) . 3
C14 C13 C14 C15 0.9(9) 3 .
P1 C13 C14 C15 172.7(4) . .
C13 C14 C15 C16 -0.6(10) . .
C14 C15 C16 C15 0.3(15) . 3
C20 O1 C17 C18 0.000(1) . .
Fe1 O1 C17 C18 180.000(1) . .
O1 C17 C18 C19 0.000(1) . .
C17 C18 C19 C20 0.000(1) . .
C17 O1 C20 C19 0.000(1) . .
Fe1 O1 C20 C19 180.000(1) . .
C18 C19 C20 O1 0.000(1) . .
C21 O2 C21 C22 -3.2(11) 3 .
Fe1 O2 C21 C22 -148.4(5) . .
O2 C21 C22 C22 2.0(7) . 3
