#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321690.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_4321690
loop_
_publ_author_name
'John R. Hagadorn'
'Lawrence Que,'
'William B. Tolman'
_publ_section_title
;
 N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes
 of a Sterically Hindered Benzoate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6086
_journal_page_last               6090
_journal_paper_doi               10.1021/ic000531o
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'John R. Hagadorn'
_chemical_formula_sum            'C66 H72 Cl4 Fe N2 O4'
_chemical_formula_weight         1154.91
_chemical_name_common            L2Fe(2,6Lut)2(CH2Cl2)2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.5837(5)
_cell_length_b                   10.4653(2)
_cell_length_c                   22.0172(3)
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1
_cell_volume                     6160.45(18)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17135
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²+20.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1626
_refine_ls_wR_factor_obs         0.1497
_reflns_number_observed          4160
_reflns_number_total             5378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000531o_4.cif
_cod_data_source_block           98319
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+20.8127P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+20.8127P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6160.6(2)
_cod_database_code               4321690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.2500 0.7500 0.0000 0.0243(2) Uani 1 d S .
N1 N 0.28617(10) 0.5888(3) 0.07495(14) 0.0289(6) Uani 1 d . .
O1 O 0.31242(8) 0.8785(2) 0.06226(11) 0.0304(5) Uani 1 d . .
O2 O 0.31612(8) 0.7511(2) -0.01409(11) 0.0312(5) Uani 1 d . .
C1 C 0.33563(12) 0.8361(3) 0.0323(2) 0.0277(7) Uani 1 d . .
C2 C 0.38642(12) 0.8874(3) 0.0516(2) 0.0284(7) Uani 1 d . .
C3 C 0.39736(12) 0.9272(3) -0.0007(2) 0.0309(8) Uani 1 d . .
C4 C 0.44468(13) 0.9757(4) 0.0182(2) 0.0384(9) Uani 1 d . .
H4 H 0.45192(13) 1.0052(4) -0.0168(2) 0.046 Uiso 1 calc R .
C5 C 0.48124(13) 0.9816(4) 0.0872(2) 0.0428(9) Uani 1 d . .
H5 H 0.51362(13) 1.0129(4) 0.0993(2) 0.051 Uiso 1 calc R .
C6 C 0.47059(13) 0.9417(4) 0.1387(2) 0.0383(9) Uani 1 d . .
H6 H 0.49587(13) 0.9460(4) 0.1860(2) 0.046 Uiso 1 calc R .
C7 C 0.42320(12) 0.8953(3) 0.1220(2) 0.0289(7) Uani 1 d . .
C8 C 0.35933(12) 0.9238(3) -0.0768(2) 0.0310(8) Uani 1 d . .
C9 C 0.35903(14) 0.8217(4) -0.1182(2) 0.0380(9) Uani 1 d . .
C10 C 0.3257(2) 0.8256(4) -0.1893(2) 0.0423(9) Uani 1 d . .
H10 H 0.3250(2) 0.7560(4) -0.2174(2) 0.051 Uiso 1 calc R .
C11 C 0.29353(15) 0.9275(4) -0.2203(2) 0.0409(9) Uani 1 d . .
C12 C 0.29414(13) 1.0258(4) -0.1782(2) 0.0373(8) Uani 1 d . .
H12 H 0.27211(13) 1.0960(4) -0.1987(2) 0.045 Uiso 1 calc R .
C13 C 0.32618(13) 1.0254(3) -0.1063(2) 0.0324(8) Uani 1 d . .
C14 C 0.3928(2) 0.7075(4) -0.0864(2) 0.0587(12) Uani 1 d . .
H14A H 0.3859(8) 0.6686(18) -0.0515(12) 0.088 Uiso 1 calc R .
H14B H 0.4278(2) 0.7350(6) -0.0644(14) 0.088 Uiso 1 calc R .
H14C H 0.3866(8) 0.6448(14) -0.1228(4) 0.088 Uiso 1 calc R .
C15 C 0.2578(2) 0.9304(5) -0.2981(2) 0.0619(13) Uani 1 d . .
H15A H 0.2528(9) 1.0190(5) -0.3145(3) 0.093 Uiso 1 calc R .
H15B H 0.2256(4) 0.8933(28) -0.3078(2) 0.093 Uiso 1 calc R .
H15C H 0.2720(6) 0.8808(25) -0.3221(2) 0.093 Uiso 1 calc R .
C16 C 0.3239(2) 1.1337(4) -0.0625(2) 0.0432(9) Uani 1 d . .
H16A H 0.3567(3) 1.1753(16) -0.0379(11) 0.065 Uiso 1 calc R .
H16B H 0.3148(10) 1.0999(5) -0.0286(9) 0.065 Uiso 1 calc R .
H16C H 0.2987(7) 1.1961(13) -0.0925(2) 0.065 Uiso 1 calc R .
C17 C 0.41551(11) 0.8503(3) 0.1808(2) 0.0283(7) Uani 1 d . .
C18 C 0.40171(12) 0.9375(3) 0.2171(2) 0.0292(7) Uani 1 d . .
C19 C 0.39928(12) 0.8954(4) 0.2755(2) 0.0344(8) Uani 1 d . .
H19 H 0.38919(12) 0.9537(4) 0.2994(2) 0.041 Uiso 1 calc R .
C20 C 0.41114(13) 0.7714(4) 0.2996(2) 0.0375(9) Uani 1 d . .
C21 C 0.42413(13) 0.6868(4) 0.2627(2) 0.0350(8) Uani 1 d . .
H21 H 0.43193(13) 0.6011(4) 0.2784(2) 0.042 Uiso 1 calc R .
C22 C 0.42616(12) 0.7235(3) 0.2030(2) 0.0320(8) Uani 1 d . .
C23 C 0.38896(15) 1.0732(4) 0.1932(2) 0.0426(9) Uani 1 d . .
H23A H 0.3612(6) 1.0746(4) 0.1454(5) 0.064 Uiso 1 calc R .
H23B H 0.4182(3) 1.1150(8) 0.1948(13) 0.064 Uiso 1 calc R .
H23C H 0.3792(9) 1.1187(7) 0.2236(8) 0.064 Uiso 1 calc R .
C24 C 0.4100(2) 0.7284(5) 0.3644(2) 0.0561(12) Uani 1 d . .
H24A H 0.4356(8) 0.7746(22) 0.4048(3) 0.084 Uiso 1 calc R .
H24B H 0.4166(12) 0.6364(7) 0.3710(9) 0.084 Uiso 1 calc R .
H24C H 0.3769(4) 0.7463(28) 0.3595(7) 0.084 Uiso 1 calc R .
C25 C 0.4388(2) 0.6260(4) 0.1637(2) 0.0434(9) Uani 1 d . .
H25A H 0.4491(10) 0.5461(9) 0.1902(7) 0.065 Uiso 1 calc R .
H25B H 0.4662(7) 0.6581(11) 0.1569(12) 0.065 Uiso 1 calc R .
H25C H 0.4094(3) 0.6103(19) 0.1183(6) 0.065 Uiso 1 calc R .
C26 C 0.29791(12) 0.6025(3) 0.1424(2) 0.0307(8) Uani 1 d . .
C27 C 0.32245(14) 0.5055(4) 0.1904(2) 0.0438(9) Uani 1 d . .
H27 H 0.33028(14) 0.5160(4) 0.2374(2) 0.053 Uiso 1 calc R .
C28 C 0.3352(2) 0.3959(4) 0.1697(2) 0.0525(11) Uani 1 d . .
H28 H 0.3524(2) 0.3301(4) 0.2025(2) 0.063 Uiso 1 calc R .
C29 C 0.3231(2) 0.3803(4) 0.1012(2) 0.0480(10) Uani 1 d . .
H29 H 0.3313(2) 0.3034(4) 0.0861(2) 0.058 Uiso 1 calc R .
C30 C 0.29871(13) 0.4787(3) 0.0547(2) 0.0364(8) Uani 1 d . .
C31 C 0.28384(14) 0.7244(3) 0.1635(2) 0.0347(8) Uani 1 d . .
H31A H 0.2935(8) 0.7205(9) 0.2129(3) 0.052 Uiso 1 calc R .
H31B H 0.2476(2) 0.7371(12) 0.1359(9) 0.052 Uiso 1 calc R .
H31C H 0.3012(7) 0.7958(4) 0.1555(12) 0.052 Uiso 1 calc R .
C32 C 0.2851(2) 0.4648(4) -0.0204(2) 0.0458(10) Uani 1 d . .
H32A H 0.2489(2) 0.4756(26) -0.0496(2) 0.069 Uiso 1 calc R .
H32B H 0.2949(9) 0.3797(10) -0.0281(4) 0.069 Uiso 1 calc R .
H32C H 0.3026(8) 0.5300(17) -0.0324(4) 0.069 Uiso 1 calc R .
C33 C -0.0424(3) 0.8096(7) 0.1101(4) 0.119(3) Uani 1 d . 1
H33A H -0.0525(3) 0.7202(7) 0.0950(4) 0.143 Uiso 1 calc R 1
H33B H -0.0646(3) 0.8432(7) 0.1275(4) 0.143 Uiso 1 calc R 1
Cl1 Cl -0.0503(2) 0.8978(3) 0.04111(12) 0.219(2) Uani 1 d . 1
Cl2 Cl 0.01796(9) 0.8113(2) 0.17618(11) 0.1285(7) Uani 1 d . 1
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Fe1 O1 180.0 . 7_565 ?
O1 Fe1 O2 119.94(8) . 7_565 ?
O1 Fe1 O2 60.06(8) 7_565 7_565 ?
O1 Fe1 O2 60.06(8) . . ?
O1 Fe1 O2 119.94(8) 7_565 . ?
O2 Fe1 O2 180.0 7_565 . ?
O1 Fe1 N1 91.89(9) . . ?
O1 Fe1 N1 88.12(9) 7_565 . ?
O2 Fe1 N1 92.94(9) 7_565 . ?
O2 Fe1 N1 87.06(9) . . ?
O1 Fe1 N1 88.12(9) . 7_565 ?
O1 Fe1 N1 91.88(9) 7_565 7_565 ?
O2 Fe1 N1 87.06(9) 7_565 7_565 ?
O2 Fe1 N1 92.94(9) . 7_565 ?
N1 Fe1 N1 179.997(2) . 7_565 ?
C26 N1 C30 118.9(3) . . ?
C26 N1 Fe1 120.1(2) . . ?
C30 N1 Fe1 121.0(2) . . ?
C1 O1 Fe1 89.8(2) . . ?
C1 O2 Fe1 89.8(2) . . ?
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 C2 120.0(3) . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 120.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C8 118.1(3) . . ?
C2 C3 C8 122.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C7 120.9(3) . . ?
C6 C7 C2 118.9(3) . . ?
C6 C7 C17 117.3(3) . . ?
C2 C7 C17 123.7(3) . . ?
C13 C8 C9 120.4(3) . . ?
C13 C8 C3 119.7(3) . . ?
C9 C8 C3 119.9(3) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C14 120.4(3) . . ?
C8 C9 C14 121.0(3) . . ?
C11 C10 C9 122.2(3) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C15 120.6(4) . . ?
C10 C11 C15 121.4(4) . . ?
C11 C12 C13 122.1(4) . . ?
C8 C13 C12 118.7(3) . . ?
C8 C13 C16 121.6(3) . . ?
C12 C13 C16 119.7(3) . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 C7 119.5(3) . . ?
C18 C17 C7 120.2(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 120.1(3) . . ?
C17 C18 C23 120.9(3) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 C24 121.3(3) . . ?
C21 C20 C24 120.5(4) . . ?
C20 C21 C22 122.2(3) . . ?
C17 C22 C21 118.7(3) . . ?
C17 C22 C25 121.6(3) . . ?
C21 C22 C25 119.7(3) . . ?
N1 C26 C27 120.9(3) . . ?
N1 C26 C31 118.0(3) . . ?
C27 C26 C31 121.2(3) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C29 119.9(4) . . ?
C28 C29 C30 118.9(4) . . ?
N1 C30 C29 121.6(3) . . ?
N1 C30 C32 118.2(3) . . ?
C29 C30 C32 120.3(3) . . ?
Cl1 C33 Cl2 112.5(5) . . ?
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
Fe1 O1 2.189(2) . ?
Fe1 O1 2.189(2) 7_565 ?
Fe1 O2 2.189(2) 7_565 ?
Fe1 O2 2.190(2) . ?
Fe1 N1 2.241(3) . ?
Fe1 N1 2.241(3) 7_565 ?
N1 C26 1.355(4) . ?
N1 C30 1.357(4) . ?
O1 C1 1.262(4) . ?
O2 C1 1.264(4) . ?
C1 C2 1.497(5) . ?
C2 C7 1.407(4) . ?
C2 C3 1.411(4) . ?
C3 C4 1.393(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.398(5) . ?
C7 C17 1.500(4) . ?
C8 C13 1.393(5) . ?
C8 C9 1.401(5) . ?
C9 C10 1.393(5) . ?
C9 C14 1.511(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.378(5) . ?
C11 C15 1.521(5) . ?
C12 C13 1.400(5) . ?
C13 C16 1.512(5) . ?
C17 C22 1.397(5) . ?
C17 C18 1.406(5) . ?
C18 C19 1.394(5) . ?
C18 C23 1.499(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.383(5) . ?
C20 C24 1.515(5) . ?
C21 C22 1.400(5) . ?
C22 C25 1.505(5) . ?
C26 C27 1.393(5) . ?
C26 C31 1.491(5) . ?
C27 C28 1.359(6) . ?
C28 C29 1.377(6) . ?
C29 C30 1.387(5) . ?
C30 C32 1.501(5) . ?
C33 Cl1 1.693(8) . ?
C33 Cl2 1.709(8) . ?
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
O1 Fe1 N1 C26 58.3(2) . . . . ?
O1 Fe1 N1 C26 -121.7(2) 7_565 . . . ?
O2 Fe1 N1 C26 -61.8(2) 7_565 . . . ?
O2 Fe1 N1 C26 118.2(2) . . . . ?
N1 Fe1 N1 C26 -65.7(44) 7_565 . . . ?
O1 Fe1 N1 C30 -118.7(3) . . . . ?
O1 Fe1 N1 C30 61.3(3) 7_565 . . . ?
O2 Fe1 N1 C30 121.2(3) 7_565 . . . ?
O2 Fe1 N1 C30 -58.8(3) . . . . ?
N1 Fe1 N1 C30 117.3(44) 7_565 . . . ?
O1 Fe1 O1 C1 -17.4(120) 7_565 . . . ?
O2 Fe1 O1 C1 179.8(2) 7_565 . . . ?
O2 Fe1 O1 C1 -0.2(2) . . . . ?
N1 Fe1 O1 C1 85.3(2) . . . . ?
N1 Fe1 O1 C1 -94.7(2) 7_565 . . . ?
O1 Fe1 O2 C1 0.2(2) . . . . ?
O1 Fe1 O2 C1 -179.8(2) 7_565 . . . ?
O2 Fe1 O2 C1 -77.7(7) 7_565 . . . ?
N1 Fe1 O2 C1 -93.7(2) . . . . ?
N1 Fe1 O2 C1 86.3(2) 7_565 . . . ?
Fe1 O1 C1 O2 0.3(3) . . . . ?
Fe1 O1 C1 C2 -179.9(3) . . . . ?
Fe1 O2 C1 O1 -0.3(3) . . . . ?
Fe1 O2 C1 C2 179.9(3) . . . . ?
O1 C1 C2 C7 49.3(5) . . . . ?
O2 C1 C2 C7 -131.0(3) . . . . ?
O1 C1 C2 C3 -131.0(3) . . . . ?
O2 C1 C2 C3 48.7(5) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C7 C2 C3 C8 -178.6(3) . . . . ?
C1 C2 C3 C8 1.7(5) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C8 C3 C4 C5 179.9(4) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C5 C6 C7 C17 178.0(4) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C3 C2 C7 C17 -177.4(3) . . . . ?
C1 C2 C7 C17 2.3(5) . . . . ?
C4 C3 C8 C13 -93.3(4) . . . . ?
C2 C3 C8 C13 84.5(4) . . . . ?
C4 C3 C8 C9 83.7(4) . . . . ?
C2 C3 C8 C9 -98.5(4) . . . . ?
C13 C8 C9 C10 1.3(5) . . . . ?
C3 C8 C9 C10 -175.6(3) . . . . ?
C13 C8 C9 C14 -176.6(3) . . . . ?
C3 C8 C9 C14 6.4(5) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C14 C9 C10 C11 178.9(4) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C9 C10 C11 C15 179.4(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C15 C11 C12 C13 179.3(3) . . . . ?
C9 C8 C13 C12 -2.6(5) . . . . ?
C3 C8 C13 C12 174.4(3) . . . . ?
C9 C8 C13 C16 177.0(3) . . . . ?
C3 C8 C13 C16 -6.1(5) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C11 C12 C13 C16 -177.9(3) . . . . ?
C6 C7 C17 C22 -88.2(4) . . . . ?
C2 C7 C17 C22 88.5(4) . . . . ?
C6 C7 C17 C18 86.5(4) . . . . ?
C2 C7 C17 C18 -96.8(4) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C7 C17 C18 C19 -174.2(3) . . . . ?
C22 C17 C18 C23 -178.5(3) . . . . ?
C7 C17 C18 C23 6.8(5) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C23 C18 C19 C20 -179.4(3) . . . . ?
C18 C19 C20 C21 -2.1(5) . . . . ?
C18 C19 C20 C24 178.0(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C24 C20 C21 C22 -179.3(4) . . . . ?
C18 C17 C22 C21 -1.7(5) . . . . ?
C7 C17 C22 C21 173.0(3) . . . . ?
C18 C17 C22 C25 177.2(3) . . . . ?
C7 C17 C22 C25 -8.1(5) . . . . ?
C20 C21 C22 C17 1.1(5) . . . . ?
C20 C21 C22 C25 -177.9(3) . . . . ?
C30 N1 C26 C27 0.0(5) . . . . ?
Fe1 N1 C26 C27 -177.1(3) . . . . ?
C30 N1 C26 C31 179.9(3) . . . . ?
Fe1 N1 C26 C31 2.8(4) . . . . ?
N1 C26 C27 C28 0.5(6) . . . . ?
C31 C26 C27 C28 -179.5(4) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C26 N1 C30 C29 0.1(5) . . . . ?
Fe1 N1 C30 C29 177.2(3) . . . . ?
C26 N1 C30 C32 179.6(3) . . . . ?
Fe1 N1 C30 C32 -3.4(4) . . . . ?
C28 C29 C30 N1 -0.7(6) . . . . ?
C28 C29 C30 C32 179.9(4) . . . . ?
loop_
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1 PubChem 139134341
