#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546814.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_1546814
loop_
_publ_author_name
'Sinha, Indranil'
'Lee, Yuseop'
'Bae, Choongman'
'Tussupbayev, Samat'
'Lee, Yujin'
'Seo, Min-Seob'
'Kim, Jin'
'Baik, Mu-Hyun'
'Lee, Yunho'
'Kim, Hyunwoo'
_publ_section_title
;
 Computer-aided rational design of Fe( <scp>iii</scp> )-catalysts for the
 selective formation of cyclic carbonates from CO ₂ and
 internal epoxides
;
_journal_issue                   19
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4375
_journal_page_last               4387
_journal_paper_doi               10.1039/C7CY01435J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C40 H26 Fe2 N4 O10, 3(C6 H6)'
_chemical_formula_sum            'C58 H44 Fe2 N4 O10'
_chemical_formula_weight         1068.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.528(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6390(3)
_cell_length_b                   28.5416(10)
_cell_length_c                   10.0003(4)
_cell_measurement_reflns_used    39542
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.270
_cell_measurement_theta_min      2.179
_cell_volume                     2438.52(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.678
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+1.3335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4088
_reflns_number_total             6043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cy01435j2.cif
_cod_data_source_block           0229A-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1546814
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.52461(4) 0.04420(2) 0.41104(4) 0.01854(11) Uani 1 1 d . .
N1 N 0.5319(2) 0.11255(7) 0.4768(2) 0.0193(5) Uani 1 1 d . .
N2 N 0.0808(3) 0.22884(9) 0.0861(3) 0.0406(7) Uani 1 1 d . .
O1 O 0.3639(2) 0.06139(6) 0.27068(18) 0.0239(4) Uani 1 1 d . .
O2 O 0.5178(2) 0.02572(6) 0.60065(17) 0.0199(4) Uani 1 1 d . .
O3 O 0.7329(2) 0.04967(6) 0.39184(19) 0.0256(4) Uani 1 1 d . .
O4 O -0.0213(3) 0.22734(8) -0.0138(3) 0.0527(7) Uani 1 1 d . .
O5 O 0.1237(3) 0.26546(8) 0.1448(3) 0.0588(7) Uani 1 1 d . .
C1 C 0.4599(3) 0.14809(9) 0.4173(3) 0.0224(6) Uani 1 1 d . .
H1A H 0.4856 0.1783 0.4539 0.027 Uiso 1 1 calc R U
C2 C 0.3425(3) 0.14494(9) 0.2986(3) 0.0223(6) Uani 1 1 d . .
C3 C 0.2976(3) 0.10186(9) 0.2319(3) 0.0211(5) Uani 1 1 d . .
C4 C 0.1791(3) 0.10232(9) 0.1188(3) 0.0256(6) Uani 1 1 d . .
H4A H 0.1473 0.0737 0.0748 0.031 Uiso 1 1 calc R U
C5 C 0.1087(3) 0.14330(10) 0.0710(3) 0.0292(6) Uani 1 1 d . .
H5A H 0.0286 0.1432 -0.0052 0.035 Uiso 1 1 calc R U
C6 C 0.1567(3) 0.18530(9) 0.1363(3) 0.0293(6) Uani 1 1 d . .
C7 C 0.2701(3) 0.18666(9) 0.2474(3) 0.0285(6) Uani 1 1 d . .
H7A H 0.2999 0.2157 0.2898 0.034 Uiso 1 1 calc R U
C8 C 0.6470(3) 0.12026(9) 0.5989(3) 0.0212(6) Uani 1 1 d . .
H8A H 0.6544 0.1548 0.6147 0.025 Uiso 1 1 calc R U
C9 C 0.5829(3) 0.09873(9) 0.7182(3) 0.0205(5) Uani 1 1 d . .
C10 C 0.5204(3) 0.05332(8) 0.7138(2) 0.0185(5) Uani 1 1 d . .
C11 C 0.4568(3) 0.03564(9) 0.8232(3) 0.0238(6) Uani 1 1 d . .
H11A H 0.4132 0.0050 0.8188 0.029 Uiso 1 1 calc R U
C12 C 0.4567(3) 0.06252(10) 0.9390(3) 0.0283(6) Uani 1 1 d . .
H12A H 0.4139 0.0501 1.0138 0.034 Uiso 1 1 calc R U
C13 C 0.5186(3) 0.10725(10) 0.9456(3) 0.0315(7) Uani 1 1 d . .
H13A H 0.5194 0.1256 1.0249 0.038 Uiso 1 1 calc R U
C14 C 0.5800(3) 0.12514(9) 0.8348(3) 0.0259(6) Uani 1 1 d . .
H14A H 0.6208 0.1561 0.8390 0.031 Uiso 1 1 calc R U
C15 C 0.8106(3) 0.10296(9) 0.5807(3) 0.0211(5) Uani 1 1 d . .
C16 C 0.8444(3) 0.07101(9) 0.4812(3) 0.0228(6) Uani 1 1 d . .
C17 C 1.0008(3) 0.06062(10) 0.4712(3) 0.0287(6) Uani 1 1 d . .
H17A H 1.0240 0.0398 0.4028 0.034 Uiso 1 1 calc R U
C18 C 1.1220(3) 0.08028(11) 0.5594(3) 0.0331(7) Uani 1 1 d . .
H18A H 1.2273 0.0725 0.5518 0.040 Uiso 1 1 calc R U
C19 C 1.0907(3) 0.11115(10) 0.6586(3) 0.0327(7) Uani 1 1 d . .
H19A H 1.1737 0.1243 0.7201 0.039 Uiso 1 1 calc R U
C20 C 0.9363(3) 0.12260(10) 0.6670(3) 0.0272(6) Uani 1 1 d . .
H20A H 0.9152 0.1445 0.7335 0.033 Uiso 1 1 calc R U
C21 C 0.7757(5) 0.17648(14) 0.2466(5) 0.0622(11) Uani 1 1 d . .
H21A H 0.7671 0.1447 0.2186 0.075 Uiso 1 1 calc R U
C22 C 0.8826(5) 0.18925(16) 0.3517(4) 0.0656(12) Uani 1 1 d . .
H22A H 0.9508 0.1666 0.3983 0.079 Uiso 1 1 calc R U
C23 C 0.8925(7) 0.2350(2) 0.3910(5) 0.0982(19) Uani 1 1 d . .
H23A H 0.9654 0.2437 0.4676 0.118 Uiso 1 1 calc R U
C24 C 0.8002(6) 0.26859(16) 0.3230(5) 0.0757(14) Uani 1 1 d . .
H24A H 0.8117 0.3005 0.3495 0.091 Uiso 1 1 calc R U
C25 C 0.6926(5) 0.25609(14) 0.2179(5) 0.0733(13) Uani 1 1 d . .
H25A H 0.6266 0.2790 0.1701 0.088 Uiso 1 1 calc R U
C26 C 0.6791(6) 0.20988(15) 0.1803(5) 0.0845(16) Uani 1 1 d . .
H26A H 0.6016 0.2009 0.1072 0.101 Uiso 1 1 calc R U
C27 C 0.8800(5) 0.02920(13) 0.9586(6) 0.0654(14) Uani 1 1 d . .
H27 H 0.7954 0.0498 0.9290 0.078 Uiso 1 1 calc R U
C28 C 0.9757(7) 0.01533(14) 0.8707(4) 0.0677(15) Uani 1 1 d . .
H28A H 0.9585 0.0262 0.7799 0.081 Uiso 1 1 calc R U
C29 C 1.0968(5) -0.01418(16) 0.9127(5) 0.0630(13) Uani 1 1 d . .
H29 H 1.1645 -0.0241 0.8515 0.076 Uiso 1 1 calc R U
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'
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
O3 Fe1 O1 121.48(9) . .
O3 Fe1 O2 106.90(8) . .
O1 Fe1 O2 131.25(8) . .
O3 Fe1 O2 104.35(7) . 3_656
O1 Fe1 O2 96.10(7) . 3_656
O2 Fe1 O2 76.24(7) . 3_656
O3 Fe1 N1 88.21(8) . .
O1 Fe1 N1 88.59(8) . .
O2 Fe1 N1 87.16(8) . .
O2 Fe1 N1 161.45(8) 3_656 .
C1 N1 C8 119.1(2) . .
C1 N1 Fe1 127.56(18) . .
C8 N1 Fe1 113.06(15) . .
O5 N2 O4 123.1(3) . .
O5 N2 C6 118.2(3) . .
O4 N2 C6 118.8(3) . .
C3 O1 Fe1 133.21(16) . .
C10 O2 Fe1 129.53(15) . .
C10 O2 Fe1 126.24(15) . 3_656
Fe1 O2 Fe1 103.76(7) . 3_656
C16 O3 Fe1 125.30(17) . .
N1 C1 C2 124.2(2) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C7 C2 C3 119.0(2) . .
C7 C2 C1 117.8(2) . .
C3 C2 C1 123.2(2) . .
O1 C3 C4 118.4(2) . .
O1 C3 C2 122.7(2) . .
C4 C3 C2 118.9(2) . .
C5 C4 C3 121.3(3) . .
C5 C4 H4A 119.3 . .
C3 C4 H4A 119.3 . .
C4 C5 C6 118.9(3) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C7 C6 C5 122.1(2) . .
C7 C6 N2 119.1(3) . .
C5 C6 N2 118.8(3) . .
C6 C7 C2 119.9(3) . .
C6 C7 H7A 120.1 . .
C2 C7 H7A 120.1 . .
N1 C8 C9 108.1(2) . .
N1 C8 C15 112.0(2) . .
C9 C8 C15 114.4(2) . .
N1 C8 H8A 107.3 . .
C9 C8 H8A 107.3 . .
C15 C8 H8A 107.3 . .
C14 C9 C10 118.2(2) . .
C14 C9 C8 119.6(2) . .
C10 C9 C8 122.2(2) . .
O2 C10 C11 118.6(2) . .
O2 C10 C9 120.9(2) . .
C11 C10 C9 120.4(2) . .
C12 C11 C10 120.3(2) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C13 C12 C11 120.1(3) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C12 C13 C14 119.4(3) . .
C12 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
C9 C14 C13 121.6(2) . .
C9 C14 H14A 119.2 . .
C13 C14 H14A 119.2 . .
C20 C15 C16 118.1(2) . .
C20 C15 C8 116.2(2) . .
C16 C15 C8 125.6(2) . .
O3 C16 C17 117.1(2) . .
O3 C16 C15 123.6(2) . .
C17 C16 C15 119.3(2) . .
C18 C17 C16 121.0(3) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C19 C18 C17 120.4(3) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C18 C19 C20 119.0(3) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C19 C20 C15 122.2(3) . .
C19 C20 H20A 118.9 . .
C15 C20 H20A 118.9 . .
C22 C21 C26 119.3(4) . .
C22 C21 H21A 120.4 . .
C26 C21 H21A 120.4 . .
C21 C22 C23 119.5(4) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C24 C23 C22 121.5(5) . .
C24 C23 H23A 119.2 . .
C22 C23 H23A 119.2 . .
C25 C24 C23 119.3(4) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C24 C25 C26 119.4(4) . .
C24 C25 H25A 120.3 . .
C26 C25 H25A 120.3 . .
C21 C26 C25 120.9(4) . .
C21 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C29 C27 C28 120.7(4) 3_757 .
C29 C27 H27 119.7 3_757 .
C28 C27 H27 119.7 . .
C27 C28 C29 119.8(3) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
C27 C29 C28 119.5(4) 3_757 .
C27 C29 H29 120.3 3_757 .
C28 C29 H29 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.8446(18) .
Fe1 O1 1.8871(17) .
Fe1 O2 1.9774(17) .
Fe1 O2 2.0291(17) 3_656
Fe1 N1 2.057(2) .
N1 C1 1.288(3) .
N1 C8 1.473(3) .
N2 O5 1.229(3) .
N2 O4 1.232(3) .
N2 C6 1.459(3) .
O1 C3 1.322(3) .
O2 C10 1.376(3) .
O2 Fe1 2.0290(17) 3_656
O3 C16 1.357(3) .
C1 C2 1.445(4) .
C1 H1A 0.9500 .
C2 C7 1.406(4) .
C2 C3 1.425(4) .
C3 C4 1.408(4) .
C4 C5 1.371(4) .
C4 H4A 0.9500 .
C5 C6 1.398(4) .
C5 H5A 0.9500 .
C6 C7 1.368(4) .
C7 H7A 0.9500 .
C8 C9 1.518(4) .
C8 C15 1.533(4) .
C8 H8A 1.0000 .
C9 C14 1.392(4) .
C9 C10 1.402(3) .
C10 C11 1.390(4) .
C11 C12 1.390(4) .
C11 H11A 0.9500 .
C12 C13 1.382(4) .
C12 H12A 0.9500 .
C13 C14 1.394(4) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C20 1.400(4) .
C15 C16 1.412(4) .
C16 C17 1.401(4) .
C17 C18 1.384(4) .
C17 H17A 0.9500 .
C18 C19 1.383(4) .
C18 H18A 0.9500 .
C19 C20 1.388(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.342(6) .
C21 C26 1.372(6) .
C21 H21A 0.9500 .
C22 C23 1.364(6) .
C22 H22A 0.9500 .
C23 C24 1.362(7) .
C23 H23A 0.9500 .
C24 C25 1.343(6) .
C24 H24A 0.9500 .
C25 C26 1.372(5) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C29 1.343(6) 3_757
C27 C28 1.352(7) .
C27 H27 0.9500 .
C28 C29 1.360(6) .
C28 H28A 0.9500 .
C29 C27 1.343(6) 3_757
C29 H29 0.9500 .
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
O3 Fe1 O1 C3 -83.1(2) . .
O2 Fe1 O1 C3 88.9(2) . .
O2 Fe1 O1 C3 166.0(2) 3_656 .
N1 Fe1 O1 C3 4.0(2) . .
O1 Fe1 O3 C16 129.58(19) . .
O2 Fe1 O3 C16 -44.2(2) . .
O2 Fe1 O3 C16 -123.85(19) 3_656 .
N1 Fe1 O3 C16 42.3(2) . .
C8 N1 C1 C2 -178.7(2) . .
Fe1 N1 C1 C2 8.4(4) . .
N1 C1 C2 C7 178.0(3) . .
N1 C1 C2 C3 -2.1(4) . .
Fe1 O1 C3 C4 179.13(19) . .
Fe1 O1 C3 C2 0.0(4) . .
C7 C2 C3 O1 177.5(3) . .
C1 C2 C3 O1 -2.4(4) . .
C7 C2 C3 C4 -1.7(4) . .
C1 C2 C3 C4 178.4(3) . .
O1 C3 C4 C5 -178.1(3) . .
C2 C3 C4 C5 1.1(4) . .
C3 C4 C5 C6 0.2(4) . .
C4 C5 C6 C7 -0.9(5) . .
C4 C5 C6 N2 -179.5(3) . .
O5 N2 C6 C7 1.1(5) . .
O4 N2 C6 C7 -179.9(3) . .
O5 N2 C6 C5 179.7(3) . .
O4 N2 C6 C5 -1.3(4) . .
C5 C6 C7 C2 0.3(5) . .
N2 C6 C7 C2 178.8(3) . .
C3 C2 C7 C6 1.0(4) . .
C1 C2 C7 C6 -179.1(3) . .
C1 N1 C8 C9 112.9(3) . .
Fe1 N1 C8 C9 -73.2(2) . .
C1 N1 C8 C15 -120.2(3) . .
Fe1 N1 C8 C15 53.7(2) . .
N1 C8 C9 C14 -129.7(2) . .
C15 C8 C9 C14 104.7(3) . .
N1 C8 C9 C10 47.8(3) . .
C15 C8 C9 C10 -77.7(3) . .
Fe1 O2 C10 C11 155.94(18) . .
Fe1 O2 C10 C11 -14.9(3) 3_656 .
Fe1 O2 C10 C9 -22.8(3) . .
Fe1 O2 C10 C9 166.34(17) 3_656 .
C14 C9 C10 O2 179.1(2) . .
C8 C9 C10 O2 1.5(4) . .
C14 C9 C10 C11 0.3(4) . .
C8 C9 C10 C11 -177.2(2) . .
O2 C10 C11 C12 -179.7(2) . .
C9 C10 C11 C12 -1.0(4) . .
C10 C11 C12 C13 0.6(4) . .
C11 C12 C13 C14 0.4(4) . .
C10 C9 C14 C13 0.7(4) . .
C8 C9 C14 C13 178.4(2) . .
C12 C13 C14 C9 -1.1(4) . .
N1 C8 C15 C20 158.2(2) . .
C9 C8 C15 C20 -78.3(3) . .
N1 C8 C15 C16 -18.6(3) . .
C9 C8 C15 C16 104.8(3) . .
Fe1 O3 C16 C17 162.30(19) . .
Fe1 O3 C16 C15 -18.4(3) . .
C20 C15 C16 O3 180.0(2) . .
C8 C15 C16 O3 -3.3(4) . .
C20 C15 C16 C17 -0.8(4) . .
C8 C15 C16 C17 176.0(2) . .
O3 C16 C17 C18 -179.1(2) . .
C15 C16 C17 C18 1.6(4) . .
C16 C17 C18 C19 -0.8(4) . .
C17 C18 C19 C20 -0.9(4) . .
C18 C19 C20 C15 1.8(4) . .
C16 C15 C20 C19 -0.9(4) . .
C8 C15 C20 C19 -178.0(2) . .
C26 C21 C22 C23 0.4(7) . .
C21 C22 C23 C24 -2.5(8) . .
C22 C23 C24 C25 2.6(9) . .
C23 C24 C25 C26 -0.7(8) . .
C22 C21 C26 C25 1.5(8) . .
C24 C25 C26 C21 -1.3(8) . .
C29 C27 C28 C29 0.1(6) 3_757 .
C27 C28 C29 C27 -0.1(6) . 3_757
