#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085933.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_4085933
loop_
_publ_author_name
'Bellow, James A.'
'Yousif, Maryam'
'Cabelof, Alyssa C.'
'Lord, Richard L.'
'Groysman, Stanislav'
_publ_section_title
;
 Reactivity Modes of an Iron Bis(alkoxide) Complex with Aryl Azides:
 Catalytic Nitrene Coupling vs Formation of Iron(III) Imido Dimers
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2917
_journal_paper_doi               10.1021/acs.organomet.5b00231
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C27 H40 Fe N O2'
_chemical_formula_weight         466.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.326(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3779(6)
_cell_length_b                   19.846(2)
_cell_length_c                   14.4267(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2576.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54958
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+1.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                5907
_reflns_number_total             6950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00231_si_002.cif
_cod_data_source_block           sg448_0m_compound_7
_cod_depositor_comments
'Adding full bibliography for 4085929--4085933.cif.'
_cod_original_cell_volume        2576.8(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085933
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'
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 0.56744(2) 0.536160(11) 0.570843(14) 0.01360(7) Uani 1 1 d .
O2 O 0.72596(12) 0.59093(6) 0.52609(8) 0.0217(2) Uani 1 1 d .
N1 N 0.40125(14) 0.55348(7) 0.46583(9) 0.0158(2) Uani 1 1 d .
C15 C 0.30471(16) 0.60396(8) 0.42071(10) 0.0169(3) Uani 1 1 d .
C16 C 0.30501(17) 0.66726(8) 0.46480(12) 0.0205(3) Uani 1 1 d .
H16 H 0.3736 0.6757 0.5260 0.025 Uiso 1 1 calc R
C17 C 0.20577(19) 0.71798(9) 0.41989(14) 0.0269(4) Uani 1 1 d .
C22 C 0.2025(3) 0.78391(10) 0.47147(18) 0.0409(5) Uani 1 1 d .
H22A H 0.1604 0.8191 0.4240 0.061 Uiso 1 1 calc R
H22B H 0.3038 0.7964 0.5079 0.061 Uiso 1 1 calc R
H22C H 0.1412 0.7790 0.5160 0.061 Uiso 1 1 calc R
C18 C 0.1076(2) 0.70552(10) 0.32914(14) 0.0306(4) Uani 1 1 d .
H18 H 0.0415 0.7401 0.2978 0.037 Uiso 1 1 calc R
C19 C 0.10440(19) 0.64347(10) 0.28353(12) 0.0286(4) Uani 1 1 d .
C20 C 0.20242(18) 0.59299(9) 0.32952(11) 0.0217(3) Uani 1 1 d .
H20 H 0.2002 0.5505 0.2989 0.026 Uiso 1 1 calc R
C21 C -0.0035(2) 0.63030(13) 0.18600(15) 0.0451(6) Uani 1 1 d .
H21A H -0.1050 0.6293 0.1921 0.068 Uiso 1 1 calc R
H21B H 0.0195 0.5869 0.1613 0.068 Uiso 1 1 calc R
H21C H 0.0047 0.6662 0.1412 0.068 Uiso 1 1 calc R
O1 O 0.61610(12) 0.55449(6) 0.70050(7) 0.0189(2) Uani 1 1 d .
C1 C 0.56849(19) 0.58808(9) 0.77245(11) 0.0215(3) Uani 1 1 d .
C2 C 0.7015(2) 0.57952(11) 0.87004(12) 0.0357(4) Uani 1 1 d .
C8 C 0.7240(3) 0.50630(13) 0.90447(14) 0.0467(6) Uani 1 1 d .
H8A H 0.7357 0.4777 0.8517 0.070 Uiso 1 1 calc R
H8B H 0.6375 0.4913 0.9243 0.070 Uiso 1 1 calc R
H8C H 0.8133 0.5031 0.9594 0.070 Uiso 1 1 calc R
C4 C 0.6839(3) 0.62389(15) 0.95477(14) 0.0591(8) Uani 1 1 d .
H4A H 0.5941 0.6103 0.9720 0.089 Uiso 1 1 calc R
H4B H 0.6755 0.6713 0.9350 0.089 Uiso 1 1 calc R
H4C H 0.7708 0.6180 1.0107 0.089 Uiso 1 1 calc R
C3 C 0.8476(2) 0.60135(13) 0.85007(15) 0.0448(5) Uani 1 1 d .
H3A H 0.9307 0.5937 0.9079 0.067 Uiso 1 1 calc R
H3B H 0.8424 0.6493 0.8334 0.067 Uiso 1 1 calc R
H3C H 0.8628 0.5749 0.7962 0.067 Uiso 1 1 calc R
C9 C 0.55465(19) 0.66430(9) 0.74706(12) 0.0245(3) Uani 1 1 d .
C14 C 0.4698(2) 0.71049(10) 0.78229(15) 0.0346(4) Uani 1 1 d .
H14 H 0.4182 0.6955 0.8265 0.042 Uiso 1 1 calc R
C13 C 0.4591(3) 0.77746(11) 0.75444(17) 0.0427(5) Uani 1 1 d .
H13 H 0.3983 0.8073 0.7782 0.051 Uiso 1 1 calc R
C12 C 0.5361(3) 0.80127(11) 0.69243(18) 0.0451(5) Uani 1 1 d .
H12 H 0.5282 0.8472 0.6733 0.054 Uiso 1 1 calc R
C11 C 0.6244(2) 0.75779(10) 0.65871(16) 0.0374(4) Uani 1 1 d .
H11 H 0.6795 0.7739 0.6172 0.045 Uiso 1 1 calc R
C10 C 0.6328(2) 0.69018(9) 0.68540(13) 0.0272(4) Uani 1 1 d .
H10 H 0.6935 0.6607 0.6610 0.033 Uiso 1 1 calc R
C7 C 0.4105(2) 0.55529(10) 0.77099(13) 0.0276(4) Uani 1 1 d .
C6 C 0.4100(3) 0.47935(11) 0.74866(18) 0.0420(5) Uani 1 1 d .
H6A H 0.3170 0.4592 0.7536 0.063 Uiso 1 1 calc R
H6B H 0.4942 0.4576 0.7951 0.063 Uiso 1 1 calc R
H6C H 0.4187 0.4729 0.6831 0.063 Uiso 1 1 calc R
C27 C 0.2864(2) 0.58519(10) 0.68776(14) 0.0304(4) Uani 1 1 d .
H27A H 0.1956 0.5585 0.6788 0.046 Uiso 1 1 calc R
H27B H 0.3171 0.5843 0.6282 0.046 Uiso 1 1 calc R
H27C H 0.2673 0.6318 0.7032 0.046 Uiso 1 1 calc R
C5 C 0.3610(3) 0.56168(13) 0.86429(16) 0.0464(6) Uani 1 1 d .
H5A H 0.3592 0.6093 0.8818 0.070 Uiso 1 1 calc R
H5B H 0.4309 0.5373 0.9169 0.070 Uiso 1 1 calc R
H5C H 0.2613 0.5425 0.8533 0.070 Uiso 1 1 calc R
C23 C 0.69153(19) 0.64714(9) 0.45794(12) 0.0248(3) Uani 1 1 d .
H23A H 0.6368 0.6829 0.4814 0.030 Uiso 1 1 calc R
H23B H 0.6309 0.6318 0.3936 0.030 Uiso 1 1 calc R
C28 C 0.8401(3) 0.67213(13) 0.4533(3) 0.0617(8) Uani 1 1 d .
H28A H 0.8345 0.6901 0.3883 0.074 Uiso 1 1 calc R
H28B H 0.8781 0.7078 0.5019 0.074 Uiso 1 1 calc R
C25 C 0.9361(3) 0.61106(16) 0.4747(3) 0.0714(10) Uani 1 1 d .
H25A H 1.0416 0.6237 0.5029 0.086 Uiso 1 1 calc R
H25B H 0.9270 0.5844 0.4154 0.086 Uiso 1 1 calc R
C26 C 0.8797(2) 0.57197(13) 0.54590(18) 0.0427(5) Uani 1 1 d .
H26A H 0.8894 0.5229 0.5368 0.051 Uiso 1 1 calc R
H26B H 0.9353 0.5839 0.6129 0.051 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'
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'
N N 0.0061 0.0033 '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'
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
O1 Fe1 N1 134.44(5) . .
O1 Fe1 N1 117.12(5) . 3_666
N1 Fe1 N1 96.03(5) . 3_666
O1 Fe1 O2 102.59(5) . .
N1 Fe1 O2 99.05(5) . .
N1 Fe1 O2 102.84(5) 3_666 .
O1 Fe1 Fe1 149.62(4) . 3_666
N1 Fe1 Fe1 48.48(4) . 3_666
N1 Fe1 Fe1 47.55(4) 3_666 3_666
O2 Fe1 Fe1 106.50(3) . 3_666
C26 O2 C23 110.65(13) . .
C26 O2 Fe1 124.33(11) . .
C23 O2 Fe1 124.34(9) . .
C15 N1 Fe1 142.94(11) . .
C15 N1 Fe1 132.68(10) . 3_666
Fe1 N1 Fe1 83.97(5) . 3_666
N1 C15 C16 121.03(14) . .
N1 C15 C20 120.69(14) . .
C16 C15 C20 118.28(14) . .
C17 C16 C15 121.05(15) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 C17 C16 118.98(17) . .
C18 C17 C22 121.12(17) . .
C16 C17 C22 119.86(17) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C18 C17 121.41(16) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 119.11(16) . .
C18 C19 C21 120.93(17) . .
C20 C19 C21 119.96(19) . .
C19 C20 C15 121.15(16) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 O1 Fe1 143.80(10) . .
O1 C1 C9 108.06(13) . .
O1 C1 C2 105.49(13) . .
C9 C1 C2 107.61(14) . .
O1 C1 C7 106.26(13) . .
C9 C1 C7 111.97(14) . .
C2 C1 C7 116.95(14) . .
C8 C2 C3 106.20(18) . .
C8 C2 C4 108.57(18) . .
C3 C2 C4 106.6(2) . .
C8 C2 C1 112.77(17) . .
C3 C2 C1 108.61(15) . .
C4 C2 C1 113.68(17) . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C10 C9 C14 116.31(17) . .
C10 C9 C1 118.90(15) . .
C14 C9 C1 124.78(17) . .
C13 C14 C9 121.7(2) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
C12 C13 C14 120.5(2) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C11 C12 C13 119.4(2) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C10 C9 122.03(18) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C27 C7 C6 104.92(16) . .
C27 C7 C5 107.54(17) . .
C6 C7 C5 106.14(17) . .
C27 C7 C1 110.22(14) . .
C6 C7 C1 110.22(15) . .
C5 C7 C1 117.05(16) . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 C27 H27A 109.5 . .
C7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C7 C5 H5A 109.5 . .
C7 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C7 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 C23 C28 104.50(15) . .
O2 C23 H23A 110.9 . .
C28 C23 H23A 110.9 . .
O2 C23 H23B 110.9 . .
C28 C23 H23B 110.9 . .
H23A C23 H23B 108.9 . .
C25 C28 C23 103.69(18) . .
C25 C28 H28A 111.0 . .
C23 C28 H28A 111.0 . .
C25 C28 H28B 111.0 . .
C23 C28 H28B 111.0 . .
H28A C28 H28B 109.0 . .
C28 C25 C26 104.8(2) . .
C28 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
C28 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
O2 C26 C25 104.82(16) . .
O2 C26 H26A 110.8 . .
C25 C26 H26A 110.8 . .
O2 C26 H26B 110.8 . .
C25 C26 H26B 110.8 . .
H26A C26 H26B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.8329(10) .
Fe1 N1 1.8748(12) .
Fe1 N1 1.9023(13) 3_666
Fe1 O2 2.0851(11) .
Fe1 Fe1 2.5268(4) 3_666
O2 C26 1.439(2) .
O2 C23 1.4619(19) .
N1 C15 1.3841(19) .
N1 Fe1 1.9023(13) 3_666
C15 C16 1.408(2) .
C15 C20 1.410(2) .
C16 C17 1.400(2) .
C16 H16 0.9500 .
C17 C18 1.395(3) .
C17 C22 1.510(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C18 C19 1.393(3) .
C18 H18 0.9500 .
C19 C20 1.395(2) .
C19 C21 1.507(3) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O1 C1 1.4077(18) .
C1 C9 1.553(2) .
C1 C2 1.606(2) .
C1 C7 1.613(3) .
C2 C8 1.531(3) .
C2 C3 1.539(3) .
C2 C4 1.553(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C9 C10 1.400(3) .
C9 C14 1.400(3) .
C14 C13 1.384(3) .
C14 H14 0.9500 .
C13 C12 1.382(4) .
C13 H13 0.9500 .
C12 C11 1.376(3) .
C12 H12 0.9500 .
C11 C10 1.392(3) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C7 C27 1.537(3) .
C7 C6 1.541(3) .
C7 C5 1.548(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C23 C28 1.498(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C28 C25 1.489(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C25 C26 1.497(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 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
O1 Fe1 O2 C26 74.02(16) . .
N1 Fe1 O2 C26 -146.34(16) . .
N1 Fe1 O2 C26 -47.98(16) 3_666 .
Fe1 Fe1 O2 C26 -97.10(16) 3_666 .
O1 Fe1 O2 C23 -116.25(12) . .
N1 Fe1 O2 C23 23.39(13) . .
N1 Fe1 O2 C23 121.75(12) 3_666 .
Fe1 Fe1 O2 C23 72.62(12) 3_666 .
O1 Fe1 N1 C15 49.3(2) . .
N1 Fe1 N1 C15 -172.4(2) 3_666 .
O2 Fe1 N1 C15 -68.37(18) . .
Fe1 Fe1 N1 C15 -172.4(2) 3_666 .
O1 Fe1 N1 Fe1 -138.21(6) . 3_666
N1 Fe1 N1 Fe1 0.0 3_666 3_666
O2 Fe1 N1 Fe1 104.07(5) . 3_666
Fe1 N1 C15 C16 -10.0(3) . .
Fe1 N1 C15 C16 -179.79(11) 3_666 .
Fe1 N1 C15 C20 170.52(13) . .
Fe1 N1 C15 C20 0.8(2) 3_666 .
N1 C15 C16 C17 -178.98(14) . .
C20 C15 C16 C17 0.5(2) . .
C15 C16 C17 C18 -1.3(2) . .
C15 C16 C17 C22 176.40(16) . .
C16 C17 C18 C19 1.3(3) . .
C22 C17 C18 C19 -176.37(17) . .
C17 C18 C19 C20 -0.5(3) . .
C17 C18 C19 C21 179.22(18) . .
C18 C19 C20 C15 -0.4(3) . .
C21 C19 C20 C15 179.91(17) . .
N1 C15 C20 C19 179.85(15) . .
C16 C15 C20 C19 0.4(2) . .
N1 Fe1 O1 C1 -5.3(2) . .
N1 Fe1 O1 C1 -137.21(17) 3_666 .
O2 Fe1 O1 C1 111.07(18) . .
Fe1 Fe1 O1 C1 -85.94(19) 3_666 .
Fe1 O1 C1 C9 -60.4(2) . .
Fe1 O1 C1 C2 -175.22(14) . .
Fe1 O1 C1 C7 60.0(2) . .
O1 C1 C2 C8 -66.32(19) . .
C9 C1 C2 C8 178.51(16) . .
C7 C1 C2 C8 51.5(2) . .
O1 C1 C2 C3 51.1(2) . .
C9 C1 C2 C3 -64.07(19) . .
C7 C1 C2 C3 168.94(16) . .
O1 C1 C2 C4 169.55(19) . .
C9 C1 C2 C4 54.4(2) . .
C7 C1 C2 C4 -72.6(2) . .
O1 C1 C9 C10 -21.2(2) . .
C2 C1 C9 C10 92.28(17) . .
C7 C1 C9 C10 -137.87(15) . .
O1 C1 C9 C14 159.51(16) . .
C2 C1 C9 C14 -87.0(2) . .
C7 C1 C9 C14 42.8(2) . .
C10 C9 C14 C13 2.6(3) . .
C1 C9 C14 C13 -178.12(18) . .
C9 C14 C13 C12 -1.8(3) . .
C14 C13 C12 C11 -0.3(3) . .
C13 C12 C11 C10 1.4(3) . .
C12 C11 C10 C9 -0.6(3) . .
C14 C9 C10 C11 -1.4(3) . .
C1 C9 C10 C11 179.28(16) . .
O1 C1 C7 C27 -79.60(17) . .
C9 C1 C7 C27 38.16(18) . .
C2 C1 C7 C27 162.98(15) . .
O1 C1 C7 C6 35.74(19) . .
C9 C1 C7 C6 153.50(15) . .
C2 C1 C7 C6 -81.67(19) . .
O1 C1 C7 C5 157.12(16) . .
C9 C1 C7 C5 -85.11(19) . .
C2 C1 C7 C5 39.7(2) . .
C26 O2 C23 C28 -12.2(2) . .
Fe1 O2 C23 C28 176.87(16) . .
O2 C23 C28 C25 28.5(3) . .
C23 C28 C25 C26 -34.4(3) . .
C23 O2 C26 C25 -9.1(3) . .
Fe1 O2 C26 C25 161.80(19) . .
C28 C25 C26 O2 27.1(3) . .
