#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321691.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_4321691
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            'C62 H64 Fe N2 O4'
_chemical_formula_weight         957.00
_chemical_name_common            L2Fe(2Pic)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.7500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.85690(10)
_cell_length_b                   48.6803(4)
_cell_length_c                   18.2735(2)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1
_cell_volume                     11920.33(19)
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65244
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.230
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         20759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.230
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_obs          0.0892
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+12.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1860
_refine_ls_wR_factor_obs         0.1591
_reflns_number_observed          10934
_reflns_number_total             20759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000531o_5.cif
_cod_data_source_block           98320
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+12.0899P] 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^)+(0.0561P)^2^+12.0899P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        11920.3(2)
_cod_database_code               4321691
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.02419(5) 0.034337(15) 0.30135(4) 0.0386(2) Uani 1 d . .
N1 N 0.1377(4) 0.05259(10) 0.3928(2) 0.0531(12) Uani 1 d . .
N2 N -0.0955(3) 0.03295(8) 0.3588(2) 0.0417(10) Uani 1 d . .
O1 O 0.1170(2) 0.04453(7) 0.2224(2) 0.0412(9) Uani 1 d . .
O2 O -0.0105(2) 0.07009(7) 0.2320(2) 0.0451(9) Uani 1 d . .
O3 O -0.0395(2) 0.00061(7) 0.2235(2) 0.0368(8) Uani 1 d . .
O4 O 0.0666(2) -0.00712(7) 0.3334(2) 0.0398(8) Uani 1 d . .
C1 C 0.0598(4) 0.06449(11) 0.1999(3) 0.0368(12) Uani 1 d . .
C2 C 0.0746(4) 0.08159(9) 0.1362(3) 0.0357(12) Uani 1 d . .
C3 C 0.1701(4) 0.09234(10) 0.1398(3) 0.0393(13) Uani 1 d . .
C4 C 0.1855(4) 0.10662(10) 0.0771(3) 0.0448(14) Uani 1 d . .
H4 H 0.2489(4) 0.11448(10) 0.0794(3) 0.054 Uiso 1 calc R .
C5 C 0.1094(4) 0.10936(10) 0.0122(3) 0.0457(14) Uani 1 d . .
H5 H 0.1218(4) 0.11829(10) -0.0308(3) 0.055 Uiso 1 calc R .
C6 C 0.0164(4) 0.09930(10) 0.0092(3) 0.0429(13) Uani 1 d . .
H6 H -0.0356(4) 0.10160(10) -0.0356(3) 0.051 Uiso 1 calc R .
C7 C -0.0033(4) 0.08571(9) 0.0712(3) 0.0358(12) Uani 1 d . .
C8 C 0.2556(4) 0.08953(11) 0.2080(3) 0.0394(13) Uani 1 d . .
C9 C 0.2626(4) 0.10630(11) 0.2716(3) 0.0472(14) Uani 1 d . .
C10 C 0.3447(5) 0.10381(14) 0.3336(3) 0.066(2) Uani 1 d . .
H10 H 0.3488(5) 0.11515(14) 0.3766(3) 0.079 Uiso 1 calc R .
C11 C 0.4204(5) 0.08533(15) 0.3343(3) 0.064(2) Uani 1 d . .
C12 C 0.4121(4) 0.06898(13) 0.2712(3) 0.060(2) Uani 1 d . .
H12 H 0.4634(4) 0.05606(13) 0.2710(3) 0.072 Uiso 1 calc R .
C13 C 0.3319(4) 0.07072(12) 0.2083(3) 0.0462(14) Uani 1 d . .
C14 C 0.1838(4) 0.12732(12) 0.2729(3) 0.066(2) Uani 1 d . .
H14A H 0.1188(6) 0.1182(2) 0.2645(21) 0.099 Uiso 1 calc R .
H14B H 0.1815(19) 0.1409(4) 0.2328(14) 0.099 Uiso 1 calc R .
H14C H 0.1997(15) 0.1366(5) 0.3221(8) 0.099 Uiso 1 calc R .
C15 C 0.5103(5) 0.0830(2) 0.4022(4) 0.092(2) Uani 1 d . .
H15A H 0.4980(15) 0.0935(8) 0.4446(9) 0.139 Uiso 1 calc R .
H15B H 0.5695(9) 0.0903(9) 0.3888(9) 0.139 Uiso 1 calc R .
H15C H 0.5214(22) 0.0636(2) 0.4167(17) 0.139 Uiso 1 calc R .
C16 C 0.3263(4) 0.05174(12) 0.1416(3) 0.057(2) Uani 1 d . .
H16A H 0.3323(25) 0.06254(14) 0.0977(6) 0.085 Uiso 1 calc R .
H16B H 0.2622(11) 0.0420(5) 0.1295(12) 0.085 Uiso 1 calc R .
H16C H 0.3809(16) 0.0384(5) 0.1545(7) 0.085 Uiso 1 calc R .
C17 C -0.1082(4) 0.07602(11) 0.0651(3) 0.0412(13) Uani 1 d . .
C18 C -0.1347(4) 0.04863(11) 0.0489(3) 0.0378(12) Uani 1 d . .
C19 C -0.2325(4) 0.04073(11) 0.0426(3) 0.0463(14) Uani 1 d . .
H19 H -0.2501(4) 0.02200(11) 0.0324(3) 0.056 Uiso 1 calc R .
C20 C -0.3049(4) 0.05887(13) 0.0505(3) 0.054(2) Uani 1 d . .
C21 C -0.2777(4) 0.08620(12) 0.0661(4) 0.064(2) Uani 1 d . .
H21 H -0.3271(4) 0.09906(12) 0.0714(4) 0.077 Uiso 1 calc R .
C22 C -0.1808(4) 0.09513(11) 0.0742(3) 0.0506(15) Uani 1 d . .
C23 C -0.0595(4) 0.02745(11) 0.0388(3) 0.0516(15) Uani 1 d . .
H23A H -0.0933(5) 0.0132(4) 0.0037(14) 0.077 Uiso 1 calc R .
H23B H -0.0279(18) 0.0191(5) 0.0879(4) 0.077 Uiso 1 calc R .
H23C H -0.0084(14) 0.0363(2) 0.0185(17) 0.077 Uiso 1 calc R .
C24 C -0.4126(4) 0.04961(14) 0.0428(4) 0.074(2) Uani 1 d . .
H24A H -0.4526(8) 0.0534(8) -0.0087(8) 0.111 Uiso 1 calc R .
H24B H -0.4404(11) 0.0596(6) 0.0792(16) 0.111 Uiso 1 calc R .
H24C H -0.4137(5) 0.0298(2) 0.0528(23) 0.111 Uiso 1 calc R .
C25 C -0.1540(5) 0.12495(12) 0.0919(4) 0.084(2) Uani 1 d . .
H25A H -0.1272(30) 0.1328(3) 0.0517(13) 0.126 Uiso 1 calc R .
H25B H -0.1037(24) 0.12622(14) 0.1403(12) 0.126 Uiso 1 calc R .
H25C H -0.2139(8) 0.1351(2) 0.0950(25) 0.126 Uiso 1 calc R .
C26 C 0.0135(4) -0.01595(10) 0.2705(3) 0.0356(12) Uani 1 d . .
C27 C 0.0136(4) -0.04587(10) 0.2500(2) 0.0330(12) Uani 1 d . .
C28 C -0.0778(3) -0.05903(9) 0.2178(2) 0.0303(11) Uani 1 d . .
C29 C -0.0760(4) -0.08664(10) 0.1967(3) 0.0415(13) Uani 1 d . .
H29 H -0.1369(4) -0.09603(10) 0.1757(3) 0.050 Uiso 1 calc R .
C30 C 0.0142(4) -0.10036(10) 0.2064(3) 0.0429(13) Uani 1 d . .
H30 H 0.0147(4) -0.11898(10) 0.1910(3) 0.051 Uiso 1 calc R .
C31 C 0.1023(4) -0.08728(12) 0.2381(3) 0.0442(14) Uani 1 d . .
H31 H 0.1633(4) -0.09703(12) 0.2446(3) 0.053 Uiso 1 calc R .
C32 C 0.1043(4) -0.06011(10) 0.2609(3) 0.0367(12) Uani 1 d . .
C33 C -0.1780(4) -0.04560(9) 0.2067(3) 0.0352(12) Uani 1 d . .
C34 C -0.2181(4) -0.04086(10) 0.2682(3) 0.0402(13) Uani 1 d . .
C35 C -0.3160(4) -0.03061(10) 0.2538(4) 0.052(2) Uani 1 d . .
H35 H -0.3449(4) -0.02772(10) 0.2951(4) 0.062 Uiso 1 calc R .
C36 C -0.3709(4) -0.02466(11) 0.1821(4) 0.0507(15) Uani 1 d . .
C37 C -0.3290(4) -0.02882(10) 0.1217(3) 0.0484(14) Uani 1 d . .
H37 H -0.3664(4) -0.02443(10) 0.0719(3) 0.058 Uiso 1 calc R .
C38 C -0.2329(4) -0.03935(10) 0.1331(3) 0.0389(13) Uani 1 d . .
C39 C -0.1588(4) -0.04628(12) 0.3486(3) 0.058(2) Uani 1 d . .
H39A H -0.1288(22) -0.0646(3) 0.3518(5) 0.087 Uiso 1 calc R .
H39B H -0.2033(7) -0.0453(7) 0.3825(4) 0.087 Uiso 1 calc R .
H39C H -0.1061(17) -0.0324(4) 0.3636(7) 0.087 Uiso 1 calc R .
C40 C -0.4760(4) -0.01219(13) 0.1695(4) 0.080(2) Uani 1 d . .
H40A H -0.5138(12) -0.0225(6) 0.1990(19) 0.120 Uiso 1 calc R .
H40B H -0.5106(13) -0.0132(8) 0.1157(5) 0.120 Uiso 1 calc R .
H40C H -0.4704(4) 0.0070(3) 0.1858(23) 0.120 Uiso 1 calc R .
C41 C -0.1879(4) -0.04281(11) 0.0662(3) 0.0508(15) Uani 1 d . .
H41A H -0.1867(22) -0.06234(13) 0.0535(11) 0.076 Uiso 1 calc R .
H41B H -0.1196(9) -0.0356(6) 0.0793(7) 0.076 Uiso 1 calc R .
H41C H -0.2282(14) -0.0327(5) 0.0226(6) 0.076 Uiso 1 calc R .
C42 C 0.2032(4) -0.04650(11) 0.2920(3) 0.0414(13) Uani 1 d . .
C43 C 0.2387(4) -0.02697(12) 0.2492(3) 0.0474(15) Uani 1 d . .
C44 C 0.3301(4) -0.01428(14) 0.2810(3) 0.061(2) Uani 1 d . .
H44 H 0.3529(4) -0.00063(14) 0.2522(3) 0.074 Uiso 1 calc R .
C45 C 0.3888(4) -0.0205(2) 0.3514(3) 0.072(2) Uani 1 d . .
C46 C 0.3535(4) -0.04043(14) 0.3927(3) 0.066(2) Uani 1 d . .
H46 H 0.3932(4) -0.04531(14) 0.4414(3) 0.079 Uiso 1 calc R .
C47 C 0.2620(4) -0.05351(13) 0.3650(3) 0.053(2) Uani 1 d . .
C48 C 0.1824(4) -0.01980(11) 0.1694(3) 0.0479(14) Uani 1 d . .
H48A H 0.2299(4) -0.0154(6) 0.1396(6) 0.072 Uiso 1 calc R .
H48B H 0.1394(18) -0.0039(4) 0.1703(3) 0.072 Uiso 1 calc R .
H48C H 0.1414(18) -0.0355(2) 0.1465(7) 0.072 Uiso 1 calc R .
C49 C 0.4882(4) -0.0057(2) 0.3841(4) 0.111(3) Uani 1 d . .
H49A H 0.5435(5) -0.0185(4) 0.3860(30) 0.166 Uiso 1 calc R .
H49B H 0.4908(18) 0.0007(10) 0.4354(13) 0.166 Uiso 1 calc R .
H49C H 0.4940(19) 0.0100(7) 0.3520(18) 0.166 Uiso 1 calc R .
C50 C 0.2259(5) -0.07499(12) 0.4113(3) 0.068(2) Uani 1 d . .
H50A H 0.2332(26) -0.09325(14) 0.3907(13) 0.101 Uiso 1 calc R .
H50B H 0.1556(9) -0.0717(5) 0.4093(18) 0.101 Uiso 1 calc R .
H50C H 0.2656(19) -0.0740(5) 0.4639(5) 0.101 Uiso 1 calc R .
C51 C 0.1316(6) 0.0760(2) 0.4274(4) 0.076(2) Uani 1 d . .
C52 C 0.2127(9) 0.0869(2) 0.4832(4) 0.116(4) Uani 1 d . .
H52 H 0.2081(9) 0.1040(2) 0.5073(4) 0.139 Uiso 1 calc R .
C53 C 0.2988(9) 0.0713(3) 0.5005(5) 0.133(5) Uani 1 d . .
H53 H 0.3552(9) 0.0776(3) 0.5382(5) 0.159 Uiso 1 calc R .
C54 C 0.3041(7) 0.0466(3) 0.4634(5) 0.126(4) Uani 1 d . .
H54 H 0.3638(7) 0.0361(3) 0.4762(5) 0.151 Uiso 1 calc R .
C55 C 0.2270(5) 0.0377(2) 0.4108(4) 0.091(3) Uani 1 d . .
H55 H 0.2320(5) 0.0211(2) 0.3848(4) 0.110 Uiso 1 calc R .
C56 C 0.0430(7) 0.0920(2) 0.4072(5) 0.120(3) Uani 1 d . .
H56A H 0.0585(11) 0.1111(3) 0.4226(31) 0.180 Uiso 1 calc R .
H56B H -0.0057(18) 0.0847(8) 0.4329(27) 0.180 Uiso 1 calc R .
H56C H 0.0149(26) 0.0911(10) 0.3523(6) 0.180 Uiso 1 calc R .
C57 C -0.1937(4) 0.03319(11) 0.3233(3) 0.0436(13) Uani 1 d . .
C58 C -0.2646(4) 0.02907(12) 0.3638(3) 0.057(2) Uani 1 d . .
H58 H -0.3334(4) 0.02956(12) 0.3381(3) 0.069 Uiso 1 calc R .
C59 C -0.2375(5) 0.02434(13) 0.4394(4) 0.065(2) Uani 1 d . .
H59 H -0.2867(5) 0.02149(13) 0.4665(4) 0.078 Uiso 1 calc R .
C60 C -0.1380(5) 0.02374(11) 0.4761(3) 0.054(2) Uani 1 d . .
H60 H -0.1168(5) 0.02033(11) 0.5289(3) 0.065 Uiso 1 calc R .
C61 C -0.0695(4) 0.02824(10) 0.4341(3) 0.0446(14) Uani 1 d . .
H61 H -0.0005(4) 0.02800(10) 0.4595(3) 0.053 Uiso 1 calc R .
C62 C -0.2216(4) 0.03778(12) 0.2396(3) 0.053(2) Uani 1 d . .
H62A H -0.2909(9) 0.0441(7) 0.2234(4) 0.080 Uiso 1 calc R .
H62B H -0.2146(24) 0.0205(2) 0.2138(3) 0.080 Uiso 1 calc R .
H62C H -0.1774(16) 0.0517(5) 0.2268(3) 0.080 Uiso 1 calc R .
Fe2 Fe 0.46324(5) 0.211853(15) 0.74148(4) 0.0359(2) Uani 1 d . 1
N3 N 0.4390(3) 0.20892(10) 0.8560(2) 0.0551(13) Uani 1 d . 1
N4 N 0.4808(3) 0.25645(8) 0.7474(2) 0.0403(10) Uani 1 d . 1
O5 O 0.6156(2) 0.20357(7) 0.7620(2) 0.0416(9) Uani 1 d . 1
O6 O 0.5352(2) 0.20766(7) 0.6423(2) 0.0412(9) Uani 1 d . 1
O7 O 0.3043(2) 0.21063(7) 0.6935(2) 0.0433(9) Uani 1 d . 1
O8 O 0.3911(3) 0.17222(7) 0.7045(2) 0.0448(9) Uani 1 d . 1
C63 C 0.6138(4) 0.20308(9) 0.6924(3) 0.0378(12) Uani 1 d . 1
C64 C 0.7097(4) 0.19726(10) 0.6710(3) 0.0393(13) Uani 1 d . 1
C65 C 0.7604(4) 0.17216(10) 0.6920(3) 0.0415(13) Uani 1 d . 1
C66 C 0.8508(4) 0.16773(12) 0.6735(3) 0.055(2) Uani 1 d . 1
H66 H 0.8849(4) 0.15079(12) 0.6864(3) 0.066 Uiso 1 calc R 1
C67 C 0.8914(4) 0.18796(13) 0.6365(4) 0.071(2) Uani 1 d . 1
H67 H 0.9541(4) 0.18501(13) 0.6257(4) 0.085 Uiso 1 calc R 1
C68 C 0.8412(4) 0.21204(12) 0.6155(3) 0.061(2) Uani 1 d . 1
H68 H 0.8697(4) 0.22549(12) 0.5897(3) 0.074 Uiso 1 calc R 1
C69 C 0.7490(4) 0.21749(11) 0.6309(3) 0.0452(14) Uani 1 d . 1
C70 C 0.7197(4) 0.14990(11) 0.7313(3) 0.0424(13) Uani 1 d . 1
C71 C 0.7600(4) 0.14569(11) 0.8092(3) 0.0465(14) Uani 1 d . 1
C72 C 0.7273(5) 0.12346(13) 0.8450(4) 0.060(2) Uani 1 d . 1
H72 H 0.7541(5) 0.12086(13) 0.8978(4) 0.072 Uiso 1 calc R 1
C73 C 0.6567(5) 0.10516(12) 0.8051(4) 0.061(2) Uani 1 d . 1
C74 C 0.6172(4) 0.11008(12) 0.7290(4) 0.060(2) Uani 1 d . 1
H74 H 0.5675(4) 0.09792(12) 0.7015(4) 0.072 Uiso 1 calc R 1
C75 C 0.6462(4) 0.13166(11) 0.6910(3) 0.0482(14) Uani 1 d . 1
C76 C 0.8400(5) 0.16419(12) 0.8552(3) 0.071(2) Uani 1 d . 1
H76A H 0.8293(18) 0.1830(2) 0.8357(14) 0.107 Uiso 1 calc R 1
H76B H 0.9056(5) 0.1577(5) 0.8517(18) 0.107 Uiso 1 calc R 1
H76C H 0.8370(19) 0.1639(6) 0.9082(5) 0.107 Uiso 1 calc R 1
C77 C 0.6275(5) 0.07997(13) 0.8446(4) 0.086(2) Uani 1 d . 1
H77A H 0.5818(26) 0.0684(5) 0.8073(6) 0.130 Uiso 1 calc R 1
H77B H 0.5944(30) 0.08590(13) 0.8833(17) 0.130 Uiso 1 calc R 1
H77C H 0.6875(6) 0.0694(5) 0.8684(22) 0.130 Uiso 1 calc R 1
C78 C 0.5994(4) 0.13612(13) 0.6082(3) 0.069(2) Uani 1 d . 1
H78A H 0.6513(6) 0.1358(8) 0.5804(4) 0.103 Uiso 1 calc R 1
H78B H 0.5655(25) 0.1540(4) 0.6009(4) 0.103 Uiso 1 calc R 1
H78C H 0.5509(22) 0.1215(5) 0.5891(6) 0.103 Uiso 1 calc R 1
C79 C 0.6971(4) 0.24370(11) 0.6052(3) 0.0435(14) Uani 1 d . 1
C80 C 0.6349(4) 0.24621(12) 0.5316(3) 0.0505(15) Uani 1 d . 1
C81 C 0.5924(4) 0.27163(15) 0.5079(4) 0.062(2) Uani 1 d . 1
H81 H 0.5518(4) 0.27344(15) 0.4577(4) 0.075 Uiso 1 calc R 1
C82 C 0.6072(5) 0.29405(14) 0.5542(4) 0.069(2) Uani 1 d . 1
C83 C 0.6674(5) 0.29143(12) 0.6247(4) 0.064(2) Uani 1 d . 1
H83 H 0.6785(5) 0.30708(12) 0.6568(4) 0.077 Uiso 1 calc R 1
C84 C 0.7144(4) 0.26659(12) 0.6528(3) 0.0526(15) Uani 1 d . 1
C85 C 0.6125(5) 0.22167(13) 0.4810(3) 0.071(2) Uani 1 d . 1
H85A H 0.6742(7) 0.2150(5) 0.4702(18) 0.107 Uiso 1 calc R 1
H85B H 0.5646(22) 0.2267(2) 0.4336(9) 0.107 Uiso 1 calc R 1
H85C H 0.5839(27) 0.2071(3) 0.5061(9) 0.107 Uiso 1 calc R 1
C86 C 0.5566(6) 0.32128(14) 0.5257(5) 0.109(3) Uani 1 d . 1
H86A H 0.5783(31) 0.3274(6) 0.4813(19) 0.164 Uiso 1 calc R 1
H86B H 0.5749(33) 0.3351(3) 0.5657(11) 0.164 Uiso 1 calc R 1
H86C H 0.4840(6) 0.3188(3) 0.5117(30) 0.164 Uiso 1 calc R 1
C87 C 0.7793(5) 0.26467(14) 0.7325(3) 0.077(2) Uani 1 d . 1
H87A H 0.7739(25) 0.2817(4) 0.7596(8) 0.116 Uiso 1 calc R 1
H87B H 0.8488(7) 0.2618(9) 0.7312(3) 0.116 Uiso 1 calc R 1
H87C H 0.7572(21) 0.2492(5) 0.7585(8) 0.116 Uiso 1 calc R 1
C88 C 0.3096(4) 0.18493(12) 0.6827(3) 0.0382(13) Uani 1 d . 1
C89 C 0.2171(3) 0.16929(10) 0.6424(3) 0.0345(12) Uani 1 d . 1
C90 C 0.1665(3) 0.17658(10) 0.5682(3) 0.0371(12) Uani 1 d . 1
C91 C 0.0823(4) 0.16162(11) 0.5321(3) 0.0449(14) Uani 1 d . 1
H91 H 0.0481(4) 0.16609(11) 0.4815(3) 0.054 Uiso 1 calc R 1
C92 C 0.0474(4) 0.14015(11) 0.5690(3) 0.0456(14) Uani 1 d . 1
H92 H -0.0109(4) 0.13030(11) 0.5439(3) 0.055 Uiso 1 calc R 1
C93 C 0.0978(4) 0.13328(11) 0.6420(3) 0.0442(13) Uani 1 d . 1
H93 H 0.0736(4) 0.11871(11) 0.6670(3) 0.053 Uiso 1 calc R 1
C94 C 0.1844(3) 0.14750(10) 0.6799(3) 0.0334(12) Uani 1 d . 1
C95 C 0.2024(4) 0.19958(11) 0.5274(3) 0.0385(13) Uani 1 d . 1
C96 C 0.1531(4) 0.22498(11) 0.5215(3) 0.0445(14) Uani 1 d . 1
C97 C 0.1874(4) 0.24623(12) 0.4838(3) 0.054(2) Uani 1 d . 1
H97 H 0.1547(4) 0.26351(12) 0.4805(3) 0.065 Uiso 1 calc R 1
C98 C 0.2657(4) 0.24361(13) 0.4514(3) 0.054(2) Uani 1 d . 1
C99 C 0.3134(4) 0.21801(13) 0.4580(3) 0.054(2) Uani 1 d . 1
H99 H 0.3683(4) 0.21558(13) 0.4363(3) 0.065 Uiso 1 calc R 1
C100 C 0.2825(4) 0.19593(12) 0.4955(3) 0.0435(14) Uani 1 d . 1
C101 C 0.0651(4) 0.22933(11) 0.5549(3) 0.062(2) Uani 1 d . 1
H10A H 0.0459(17) 0.2488(2) 0.5506(19) 0.094 Uiso 1 calc R 1
H10B H 0.0835(9) 0.2240(7) 0.6084(6) 0.094 Uiso 1 calc R 1
H10C H 0.0088(9) 0.2181(6) 0.5274(13) 0.094 Uiso 1 calc R 1
C102 C 0.3035(5) 0.26727(13) 0.4136(3) 0.081(2) Uani 1 d . 1
H10D H 0.3272(30) 0.2819(4) 0.4507(7) 0.121 Uiso 1 calc R 1
H10E H 0.2494(10) 0.2743(6) 0.3724(16) 0.121 Uiso 1 calc R 1
H10F H 0.3586(21) 0.2610(2) 0.3931(21) 0.121 Uiso 1 calc R 1
C103 C 0.3371(4) 0.16887(12) 0.5018(3) 0.061(2) Uani 1 d . 1
H10G H 0.2894(6) 0.1541(2) 0.4821(19) 0.092 Uiso 1 calc R 1
H10H H 0.3703(22) 0.1652(4) 0.5550(4) 0.092 Uiso 1 calc R 1
H10I H 0.3870(18) 0.1697(3) 0.4723(16) 0.092 Uiso 1 calc R 1
C104 C 0.2388(3) 0.13885(10) 0.7581(3) 0.0364(12) Uani 1 d . 1
C105 C 0.3081(4) 0.11764(11) 0.7653(3) 0.0413(13) Uani 1 d . 1
C106 C 0.3573(4) 0.10890(11) 0.8381(3) 0.0487(14) Uani 1 d . 1
H106 H 0.4039(4) 0.09425(11) 0.8438(3) 0.058 Uiso 1 calc R 1
C107 C 0.3400(4) 0.12103(13) 0.9023(3) 0.053(2) Uani 1 d . 1
C108 C 0.2726(4) 0.14250(11) 0.8936(3) 0.0458(14) Uani 1 d . 1
H108 H 0.2615(4) 0.15121(11) 0.9373(3) 0.055 Uiso 1 calc R 1
C109 C 0.2205(4) 0.15167(10) 0.8218(3) 0.0371(12) Uani 1 d . 1
C110 C 0.3351(4) 0.10479(11) 0.6988(3) 0.054(2) Uani 1 d . 1
H11A H 0.2741(4) 0.0993(6) 0.6613(9) 0.081 Uiso 1 calc R 1
H11B H 0.3768(21) 0.0886(4) 0.7155(4) 0.081 Uiso 1 calc R 1
H11C H 0.3720(22) 0.1181(2) 0.6761(12) 0.081 Uiso 1 calc R 1
C111 C 0.3963(4) 0.11127(14) 0.9797(3) 0.074(2) Uani 1 d . 1
H11D H 0.4678(5) 0.1146(8) 0.9866(9) 0.110 Uiso 1 calc R 1
H11E H 0.3847(24) 0.0916(2) 0.9843(9) 0.110 Uiso 1 calc R 1
H11F H 0.3730(22) 0.1213(6) 1.0184(3) 0.110 Uiso 1 calc R 1
C112 C 0.1461(4) 0.17493(11) 0.8130(3) 0.057(2) Uani 1 d . 1
H11G H 0.1436(19) 0.1816(5) 0.8631(3) 0.085 Uiso 1 calc R 1
H11H H 0.0799(6) 0.1683(2) 0.7857(17) 0.085 Uiso 1 calc R 1
H11I H 0.1666(14) 0.1899(3) 0.7845(17) 0.085 Uiso 1 calc R 1
C113 C 0.4761(5) 0.19071(13) 0.9097(3) 0.061(2) Uani 1 d . 1
C114 C 0.4518(5) 0.1900(2) 0.9790(3) 0.073(2) Uani 1 d . 1
H114 H 0.4830(5) 0.1772(2) 1.0169(3) 0.088 Uiso 1 calc R 1
C115 C 0.3815(6) 0.2082(2) 0.9916(4) 0.084(2) Uani 1 d . 1
H115 H 0.3628(6) 0.2079(2) 1.0382(4) 0.100 Uiso 1 calc R 1
C116 C 0.3380(5) 0.2270(2) 0.9352(4) 0.079(2) Uani 1 d . 1
H116 H 0.2881(5) 0.2395(2) 0.9418(4) 0.095 Uiso 1 calc R 1
C117 C 0.3691(4) 0.22694(14) 0.8711(3) 0.064(2) Uani 1 d . 1
H117 H 0.3411(4) 0.24018(14) 0.8335(3) 0.077 Uiso 1 calc R 1
C118 C 0.5489(5) 0.17056(13) 0.8916(4) 0.073(2) Uani 1 d . 1
H11J H 0.5138(7) 0.1582(5) 0.8511(16) 0.109 Uiso 1 calc R 1
H11K H 0.5793(22) 0.1598(6) 0.9368(7) 0.109 Uiso 1 calc R 1
H11L H 0.6010(17) 0.18053(14) 0.8750(22) 0.109 Uiso 1 calc R 1
C119 C 0.4455(4) 0.27459(12) 0.6913(3) 0.0504(15) Uani 1 d . 1
C120 C 0.4612(5) 0.30271(13) 0.7024(4) 0.070(2) Uani 1 d . 1
H120 H 0.4329(5) 0.31519(13) 0.6627(4) 0.083 Uiso 1 calc R 1
C121 C 0.5176(5) 0.31244(13) 0.7704(4) 0.067(2) Uani 1 d . 1
H121 H 0.5281(5) 0.33160(13) 0.7787(4) 0.081 Uiso 1 calc R 1
C122 C 0.5586(4) 0.29364(13) 0.8267(3) 0.064(2) Uani 1 d . 1
H122 H 0.6007(4) 0.29954(13) 0.8736(3) 0.076 Uiso 1 calc R 1
C123 C 0.5375(4) 0.26670(12) 0.8132(3) 0.0519(15) Uani 1 d . 1
H123 H 0.5643(4) 0.25408(12) 0.8528(3) 0.062 Uiso 1 calc R 1
C124 C 0.3908(5) 0.26318(12) 0.6168(3) 0.070(2) Uani 1 d . 1
H12A H 0.3544(24) 0.2780(2) 0.5850(9) 0.106 Uiso 1 calc R 1
H12B H 0.3436(21) 0.2492(6) 0.6244(3) 0.106 Uiso 1 calc R 1
H12C H 0.4385(5) 0.2549(7) 0.5918(10) 0.106 Uiso 1 calc R 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'
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
O2 Fe1 O4 159.28(13) . . ?
O2 Fe1 N1 97.6(2) . . ?
O4 Fe1 N1 94.6(2) . . ?
O2 Fe1 N2 103.17(14) . . ?
O4 Fe1 N2 91.64(14) . . ?
N1 Fe1 N2 97.6(2) . . ?
O2 Fe1 O3 103.38(13) . . ?
O4 Fe1 O3 60.76(12) . . ?
N1 Fe1 O3 153.3(2) . . ?
N2 Fe1 O3 93.40(13) . . ?
O2 Fe1 O1 60.76(12) . . ?
O4 Fe1 O1 102.97(13) . . ?
N1 Fe1 O1 89.02(14) . . ?
N2 Fe1 O1 163.45(15) . . ?
O3 Fe1 O1 87.14(12) . . ?
C51 N1 C55 119.7(6) . . ?
C51 N1 Fe1 127.0(5) . . ?
C55 N1 Fe1 113.1(4) . . ?
C61 N2 C57 117.8(4) . . ?
C61 N2 Fe1 117.3(3) . . ?
C57 N2 Fe1 124.5(3) . . ?
C1 O1 Fe1 88.0(3) . . ?
C1 O2 Fe1 90.9(3) . . ?
C26 O3 Fe1 88.2(3) . . ?
C26 O4 Fe1 90.9(3) . . ?
O1 C1 O2 120.2(5) . . ?
O1 C1 C2 119.2(5) . . ?
O2 C1 C2 120.6(5) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 C1 120.9(4) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C8 118.4(5) . . ?
C2 C3 C8 122.8(4) . . ?
C5 C4 C3 120.6(5) . . ?
C6 C5 C4 120.4(5) . . ?
C5 C6 C7 120.9(5) . . ?
C6 C7 C2 119.2(5) . . ?
C6 C7 C17 118.2(4) . . ?
C2 C7 C17 122.6(4) . . ?
C13 C8 C9 118.9(5) . . ?
C13 C8 C3 120.2(4) . . ?
C9 C8 C3 120.8(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C14 119.6(5) . . ?
C8 C9 C14 120.8(5) . . ?
C11 C10 C9 121.8(6) . . ?
C10 C11 C12 117.8(5) . . ?
C10 C11 C15 121.3(6) . . ?
C12 C11 C15 120.9(6) . . ?
C11 C12 C13 122.5(6) . . ?
C12 C13 C8 119.4(5) . . ?
C12 C13 C16 119.8(5) . . ?
C8 C13 C16 120.8(5) . . ?
C18 C17 C22 119.9(5) . . ?
C18 C17 C7 120.8(4) . . ?
C22 C17 C7 119.3(5) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 C23 119.4(5) . . ?
C17 C18 C23 121.8(5) . . ?
C20 C19 C18 122.7(5) . . ?
C19 C20 C21 118.0(5) . . ?
C19 C20 C24 121.5(6) . . ?
C21 C20 C24 120.5(5) . . ?
C22 C21 C20 121.8(5) . . ?
C21 C22 C17 118.8(5) . . ?
C21 C22 C25 120.2(5) . . ?
C17 C22 C25 121.0(5) . . ?
O3 C26 O4 120.0(4) . . ?
O3 C26 C27 119.0(4) . . ?
O4 C26 C27 121.0(4) . . ?
C32 C27 C28 120.8(5) . . ?
C32 C27 C26 120.0(4) . . ?
C28 C27 C26 119.2(4) . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 C33 117.4(4) . . ?
C27 C28 C33 124.1(4) . . ?
C30 C29 C28 120.3(5) . . ?
C31 C30 C29 120.5(5) . . ?
C30 C31 C32 121.2(5) . . ?
C31 C32 C27 118.7(5) . . ?
C31 C32 C42 118.8(4) . . ?
C27 C32 C42 122.3(5) . . ?
C34 C33 C38 120.5(5) . . ?
C34 C33 C28 120.5(4) . . ?
C38 C33 C28 118.9(4) . . ?
C33 C34 C35 118.2(5) . . ?
C33 C34 C39 121.7(5) . . ?
C35 C34 C39 120.1(5) . . ?
C36 C35 C34 121.9(5) . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 C40 120.0(5) . . ?
C37 C36 C40 120.7(6) . . ?
C36 C37 C38 120.8(5) . . ?
C37 C38 C33 119.4(5) . . ?
C37 C38 C41 119.6(5) . . ?
C33 C38 C41 121.0(4) . . ?
C43 C42 C47 119.4(5) . . ?
C43 C42 C32 120.4(4) . . ?
C47 C42 C32 120.2(5) . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 C48 119.4(5) . . ?
C42 C43 C48 121.9(5) . . ?
C45 C44 C43 123.5(6) . . ?
C44 C45 C46 117.1(6) . . ?
C44 C45 C49 121.5(6) . . ?
C46 C45 C49 121.3(6) . . ?
C47 C46 C45 122.3(5) . . ?
C46 C47 C42 119.0(5) . . ?
C46 C47 C50 120.9(5) . . ?
C42 C47 C50 120.1(5) . . ?
N1 C51 C52 122.4(9) . . ?
N1 C51 C56 120.4(7) . . ?
C52 C51 C56 117.1(9) . . ?
C53 C52 C51 116.1(10) . . ?
C52 C53 C54 120.8(10) . . ?
C55 C54 C53 120.4(11) . . ?
C54 C55 N1 120.5(9) . . ?
N2 C57 C58 120.4(5) . . ?
N2 C57 C62 117.3(4) . . ?
C58 C57 C62 122.3(5) . . ?
C59 C58 C57 121.2(5) . . ?
C58 C59 C60 119.0(5) . . ?
C59 C60 C61 118.2(5) . . ?
N2 C61 C60 123.3(5) . . ?
O5 Fe2 O7 161.88(14) . . ?
O5 Fe2 N4 95.06(14) . . ?
O7 Fe2 N4 97.88(14) . . ?
O5 Fe2 O8 104.23(13) . . ?
O7 Fe2 O8 60.85(13) . . ?
N4 Fe2 O8 157.46(14) . . ?
O5 Fe2 N3 102.0(2) . . ?
O7 Fe2 N3 89.87(15) . . ?
N4 Fe2 N3 93.4(2) . . ?
O8 Fe2 N3 93.89(15) . . ?
O5 Fe2 O6 60.04(12) . . ?
O7 Fe2 O6 106.36(12) . . ?
N4 Fe2 O6 93.57(14) . . ?
O8 Fe2 O6 86.21(12) . . ?
N3 Fe2 O6 161.3(2) . . ?
C113 N3 C117 115.9(5) . . ?
C113 N3 Fe2 128.4(4) . . ?
C117 N3 Fe2 115.5(4) . . ?
C119 N4 C123 116.8(5) . . ?
C119 N4 Fe2 126.8(4) . . ?
C123 N4 Fe2 116.3(3) . . ?
C63 O5 Fe2 93.6(3) . . ?
C63 O6 Fe2 84.9(3) . . ?
C88 O7 Fe2 89.8(3) . . ?
C88 O8 Fe2 88.1(3) . . ?
O6 C63 O5 121.5(5) . . ?
O6 C63 C64 120.4(5) . . ?
O5 C63 C64 118.1(5) . . ?
C65 C64 C69 120.7(4) . . ?
C65 C64 C63 120.3(4) . . ?
C69 C64 C63 119.0(4) . . ?
C66 C65 C64 118.9(4) . . ?
C66 C65 C70 118.6(5) . . ?
C64 C65 C70 122.5(4) . . ?
C67 C66 C65 120.5(5) . . ?
C68 C67 C66 120.2(5) . . ?
C67 C68 C69 122.0(5) . . ?
C68 C69 C64 117.6(5) . . ?
C68 C69 C79 119.6(5) . . ?
C64 C69 C79 122.9(4) . . ?
C71 C70 C75 119.0(5) . . ?
C71 C70 C65 119.6(5) . . ?
C75 C70 C65 121.2(5) . . ?
C72 C71 C70 119.7(5) . . ?
C72 C71 C76 118.7(6) . . ?
C70 C71 C76 121.6(5) . . ?
C73 C72 C71 121.4(6) . . ?
C74 C73 C72 117.7(6) . . ?
C74 C73 C77 122.0(7) . . ?
C72 C73 C77 120.3(6) . . ?
C75 C74 C73 123.4(6) . . ?
C74 C75 C70 118.8(5) . . ?
C74 C75 C78 120.9(5) . . ?
C70 C75 C78 120.3(5) . . ?
C84 C79 C80 119.5(5) . . ?
C84 C79 C69 119.8(5) . . ?
C80 C79 C69 120.5(5) . . ?
C81 C80 C79 118.9(6) . . ?
C81 C80 C85 120.9(6) . . ?
C79 C80 C85 120.2(5) . . ?
C82 C81 C80 122.2(6) . . ?
C83 C82 C81 118.4(6) . . ?
C83 C82 C86 121.7(7) . . ?
C81 C82 C86 119.9(7) . . ?
C82 C83 C84 123.0(6) . . ?
C79 C84 C83 118.0(5) . . ?
C79 C84 C87 121.2(5) . . ?
C83 C84 C87 120.8(6) . . ?
O8 C88 O7 121.1(5) . . ?
O8 C88 C89 119.2(5) . . ?
O7 C88 C89 119.7(5) . . ?
C94 C89 C90 121.3(4) . . ?
C94 C89 C88 118.9(4) . . ?
C90 C89 C88 119.7(4) . . ?
C91 C90 C89 118.6(4) . . ?
C91 C90 C95 120.0(4) . . ?
C89 C90 C95 121.5(4) . . ?
C90 C91 C92 121.0(5) . . ?
C93 C92 C91 119.7(5) . . ?
C92 C93 C94 121.0(5) . . ?
C89 C94 C93 118.3(4) . . ?
C89 C94 C104 122.3(4) . . ?
C93 C94 C104 119.4(4) . . ?
C100 C95 C96 120.3(5) . . ?
C100 C95 C90 121.0(5) . . ?
C96 C95 C90 118.7(5) . . ?
C97 C96 C95 118.2(5) . . ?
C97 C96 C101 120.5(5) . . ?
C95 C96 C101 121.3(5) . . ?
C98 C97 C96 123.6(6) . . ?
C97 C98 C99 117.1(5) . . ?
C97 C98 C102 122.3(6) . . ?
C99 C98 C102 120.5(6) . . ?
C100 C99 C98 121.9(5) . . ?
C95 C100 C99 118.9(5) . . ?
C95 C100 C103 121.2(5) . . ?
C99 C100 C103 119.9(5) . . ?
C105 C104 C109 121.2(5) . . ?
C105 C104 C94 117.8(4) . . ?
C109 C104 C94 121.0(5) . . ?
C104 C105 C106 118.3(5) . . ?
C104 C105 C110 122.8(5) . . ?
C106 C105 C110 118.9(5) . . ?
C107 C106 C105 121.9(5) . . ?
C108 C107 C106 118.7(5) . . ?
C108 C107 C111 121.3(6) . . ?
C106 C107 C111 119.9(6) . . ?
C107 C108 C109 121.4(5) . . ?
C108 C109 C104 118.5(5) . . ?
C108 C109 C112 120.9(5) . . ?
C104 C109 C112 120.5(5) . . ?
N3 C113 C114 123.5(7) . . ?
N3 C113 C118 115.5(5) . . ?
C114 C113 C118 121.0(6) . . ?
C115 C114 C113 118.7(7) . . ?
C114 C115 C116 119.3(6) . . ?
C117 C116 C115 117.8(7) . . ?
C116 C117 N3 124.7(6) . . ?
N4 C119 C120 121.4(5) . . ?
N4 C119 C124 117.0(5) . . ?
C120 C119 C124 121.6(5) . . ?
C121 C120 C119 120.2(6) . . ?
C120 C121 C122 118.4(6) . . ?
C123 C122 C121 118.4(5) . . ?
C122 C123 N4 124.7(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 O2 2.135(3) . ?
Fe1 O4 2.142(3) . ?
Fe1 N1 2.172(5) . ?
Fe1 N2 2.178(4) . ?
Fe1 O3 2.204(3) . ?
Fe1 O1 2.219(3) . ?
N1 C51 1.314(8) . ?
N1 C55 1.399(8) . ?
N2 C61 1.349(6) . ?
N2 C57 1.351(6) . ?
O1 C1 1.255(6) . ?
O2 C1 1.287(5) . ?
O3 C26 1.267(5) . ?
O4 C26 1.272(5) . ?
C1 C2 1.488(7) . ?
C2 C7 1.401(6) . ?
C2 C3 1.409(6) . ?
C3 C4 1.401(7) . ?
C3 C8 1.491(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.367(7) . ?
C6 C7 1.397(7) . ?
C7 C17 1.506(7) . ?
C8 C13 1.398(7) . ?
C8 C9 1.404(7) . ?
C9 C10 1.391(7) . ?
C9 C14 1.501(7) . ?
C10 C11 1.380(8) . ?
C11 C12 1.381(8) . ?
C11 C15 1.522(8) . ?
C12 C13 1.383(7) . ?
C13 C16 1.516(7) . ?
C17 C18 1.395(7) . ?
C17 C22 1.411(7) . ?
C18 C19 1.385(7) . ?
C18 C23 1.510(7) . ?
C19 C20 1.372(7) . ?
C20 C21 1.393(8) . ?
C20 C24 1.530(7) . ?
C21 C22 1.383(7) . ?
C22 C25 1.512(7) . ?
C26 C27 1.504(7) . ?
C27 C32 1.404(6) . ?
C27 C28 1.407(6) . ?
C28 C29 1.400(6) . ?
C28 C33 1.502(6) . ?
C29 C30 1.388(7) . ?
C30 C31 1.368(7) . ?
C31 C32 1.385(7) . ?
C32 C42 1.498(7) . ?
C33 C34 1.394(6) . ?
C33 C38 1.399(7) . ?
C34 C35 1.407(7) . ?
C34 C39 1.513(7) . ?
C35 C36 1.369(7) . ?
C36 C37 1.386(7) . ?
C36 C40 1.539(7) . ?
C37 C38 1.392(7) . ?
C38 C41 1.518(7) . ?
C42 C43 1.398(7) . ?
C42 C47 1.416(7) . ?
C43 C44 1.396(7) . ?
C43 C48 1.509(7) . ?
C44 C45 1.369(7) . ?
C45 C46 1.393(8) . ?
C45 C49 1.533(8) . ?
C46 C47 1.393(8) . ?
C47 C50 1.508(8) . ?
C51 C52 1.415(10) . ?
C51 C56 1.422(10) . ?
C52 C53 1.381(14) . ?
C53 C54 1.394(14) . ?
C54 C55 1.314(10) . ?
C57 C58 1.387(7) . ?
C57 C62 1.496(7) . ?
C58 C59 1.356(7) . ?
C59 C60 1.371(8) . ?
C60 C61 1.382(7) . ?
Fe2 O5 2.088(3) . ?
Fe2 O7 2.154(3) . ?
Fe2 N4 2.184(4) . ?
Fe2 O8 2.199(3) . ?
Fe2 N3 2.207(4) . ?
Fe2 O6 2.289(3) . ?
N3 C113 1.324(7) . ?
N3 C117 1.385(7) . ?
N4 C119 1.347(6) . ?
N4 C123 1.354(6) . ?
O5 C63 1.266(6) . ?
O6 C63 1.251(6) . ?
O7 C88 1.272(6) . ?
O8 C88 1.260(6) . ?
C63 C64 1.504(7) . ?
C64 C65 1.413(7) . ?
C64 C69 1.417(7) . ?
C65 C66 1.394(7) . ?
C65 C70 1.488(7) . ?
C66 C67 1.393(7) . ?
C67 C68 1.367(8) . ?
C68 C69 1.402(7) . ?
C69 C79 1.482(7) . ?
C70 C71 1.405(7) . ?
C70 C75 1.410(7) . ?
C71 C72 1.399(8) . ?
C71 C76 1.508(8) . ?
C72 C73 1.385(8) . ?
C73 C74 1.380(8) . ?
C73 C77 1.528(8) . ?
C74 C75 1.374(7) . ?
C75 C78 1.503(7) . ?
C79 C84 1.396(7) . ?
C79 C80 1.406(7) . ?
C80 C81 1.391(8) . ?
C80 C85 1.494(8) . ?
C81 C82 1.364(9) . ?
C82 C83 1.351(8) . ?
C82 C86 1.528(8) . ?
C83 C84 1.406(8) . ?
C84 C87 1.507(8) . ?
C88 C89 1.511(7) . ?
C89 C94 1.399(6) . ?
C89 C90 1.405(6) . ?
C90 C91 1.391(6) . ?
C90 C95 1.498(6) . ?
C91 C92 1.396(7) . ?
C92 C93 1.381(7) . ?
C93 C94 1.406(6) . ?
C94 C104 1.495(6) . ?
C95 C100 1.391(7) . ?
C95 C96 1.403(7) . ?
C96 C97 1.391(7) . ?
C96 C101 1.512(7) . ?
C97 C98 1.368(8) . ?
C98 C99 1.402(8) . ?
C98 C102 1.504(7) . ?
C99 C100 1.399(7) . ?
C100 C103 1.509(7) . ?
C104 C105 1.394(7) . ?
C104 C109 1.400(7) . ?
C105 C106 1.398(7) . ?
C105 C110 1.497(7) . ?
C106 C107 1.387(8) . ?
C107 C108 1.384(7) . ?
C107 C111 1.507(7) . ?
C108 C109 1.400(7) . ?
C109 C112 1.512(7) . ?
C113 C114 1.392(8) . ?
C113 C118 1.503(8) . ?
C114 C115 1.380(9) . ?
C115 C116 1.397(9) . ?
C116 C117 1.348(8) . ?
C119 C120 1.393(8) . ?
C119 C124 1.487(7) . ?
C120 C121 1.373(8) . ?
C121 C122 1.386(8) . ?
C122 C123 1.353(7) . ?
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
O2 Fe1 N1 C51 47.7(5) . . . . ?
O4 Fe1 N1 C51 -149.0(5) . . . . ?
N2 Fe1 N1 C51 -56.7(5) . . . . ?
O3 Fe1 N1 C51 -170.3(4) . . . . ?
O1 Fe1 N1 C51 108.0(5) . . . . ?
O2 Fe1 N1 C55 -128.0(4) . . . . ?
O4 Fe1 N1 C55 35.2(4) . . . . ?
N2 Fe1 N1 C55 127.5(4) . . . . ?
O3 Fe1 N1 C55 13.9(6) . . . . ?
O1 Fe1 N1 C55 -67.7(4) . . . . ?
O2 Fe1 N2 C61 -134.0(4) . . . . ?
O4 Fe1 N2 C61 60.6(4) . . . . ?
N1 Fe1 N2 C61 -34.2(4) . . . . ?
O3 Fe1 N2 C61 121.4(4) . . . . ?
O1 Fe1 N2 C61 -147.1(4) . . . . ?
O2 Fe1 N2 C57 54.3(4) . . . . ?
O4 Fe1 N2 C57 -111.1(4) . . . . ?
N1 Fe1 N2 C57 154.1(4) . . . . ?
O3 Fe1 N2 C57 -50.3(4) . . . . ?
O1 Fe1 N2 C57 41.1(7) . . . . ?
O2 Fe1 O1 C1 -2.7(3) . . . . ?
O4 Fe1 O1 C1 163.5(3) . . . . ?
N1 Fe1 O1 C1 -102.0(3) . . . . ?
N2 Fe1 O1 C1 12.1(6) . . . . ?
O3 Fe1 O1 C1 104.4(3) . . . . ?
O4 Fe1 O2 C1 -38.6(5) . . . . ?
N1 Fe1 O2 C1 87.2(3) . . . . ?
N2 Fe1 O2 C1 -173.1(3) . . . . ?
O3 Fe1 O2 C1 -76.3(3) . . . . ?
O1 Fe1 O2 C1 2.6(2) . . . . ?
O2 Fe1 O3 C26 163.5(3) . . . . ?
O4 Fe1 O3 C26 -2.1(2) . . . . ?
N1 Fe1 O3 C26 22.4(4) . . . . ?
N2 Fe1 O3 C26 -92.1(3) . . . . ?
O1 Fe1 O3 C26 104.5(3) . . . . ?
O2 Fe1 O4 C26 -41.0(5) . . . . ?
N1 Fe1 O4 C26 -167.2(3) . . . . ?
N2 Fe1 O4 C26 95.1(3) . . . . ?
O3 Fe1 O4 C26 2.1(2) . . . . ?
O1 Fe1 O4 C26 -77.1(3) . . . . ?
Fe1 O1 C1 O2 4.5(4) . . . . ?
Fe1 O1 C1 C2 -175.7(4) . . . . ?
Fe1 O2 C1 O1 -4.6(4) . . . . ?
Fe1 O2 C1 C2 175.5(4) . . . . ?
O1 C1 C2 C7 124.4(5) . . . . ?
O2 C1 C2 C7 -55.8(6) . . . . ?
O1 C1 C2 C3 -51.8(6) . . . . ?
O2 C1 C2 C3 128.0(5) . . . . ?
C7 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C4 175.1(4) . . . . ?
C7 C2 C3 C8 178.0(4) . . . . ?
C1 C2 C3 C8 -5.8(7) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C8 C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 C6 3.1(8) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C5 C6 C7 C2 -2.1(7) . . . . ?
C5 C6 C7 C17 177.9(5) . . . . ?
C3 C2 C7 C6 3.2(7) . . . . ?
C1 C2 C7 C6 -173.0(5) . . . . ?
C3 C2 C7 C17 -176.9(4) . . . . ?
C1 C2 C7 C17 7.0(7) . . . . ?
C4 C3 C8 C13 -76.1(6) . . . . ?
C2 C3 C8 C13 104.7(6) . . . . ?
C4 C3 C8 C9 101.6(6) . . . . ?
C2 C3 C8 C9 -77.5(6) . . . . ?
C13 C8 C9 C10 -0.3(8) . . . . ?
C3 C8 C9 C10 -178.1(5) . . . . ?
C13 C8 C9 C14 178.3(5) . . . . ?
C3 C8 C9 C14 0.5(8) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C14 C9 C10 C11 -178.2(6) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C9 C10 C11 C15 179.4(6) . . . . ?
C10 C11 C12 C13 0.5(9) . . . . ?
C15 C11 C12 C13 -179.5(6) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C11 C12 C13 C16 -178.7(5) . . . . ?
C9 C8 C13 C12 0.3(8) . . . . ?
C3 C8 C13 C12 178.1(5) . . . . ?
C9 C8 C13 C16 178.6(5) . . . . ?
C3 C8 C13 C16 -3.6(8) . . . . ?
C6 C7 C17 C18 100.3(6) . . . . ?
C2 C7 C17 C18 -79.7(6) . . . . ?
C6 C7 C17 C22 -78.3(6) . . . . ?
C2 C7 C17 C22 101.7(6) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C7 C17 C18 C19 -179.0(4) . . . . ?
C22 C17 C18 C23 -179.9(5) . . . . ?
C7 C17 C18 C23 1.5(7) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C23 C18 C19 C20 -179.5(5) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C18 C19 C20 C24 179.6(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C24 C20 C21 C22 179.4(5) . . . . ?
C20 C21 C22 C17 1.0(9) . . . . ?
C20 C21 C22 C25 -179.5(6) . . . . ?
C18 C17 C22 C21 -0.6(8) . . . . ?
C7 C17 C22 C21 178.0(5) . . . . ?
C18 C17 C22 C25 179.9(5) . . . . ?
C7 C17 C22 C25 -1.5(8) . . . . ?
Fe1 O3 C26 O4 3.5(4) . . . . ?
Fe1 O3 C26 C27 -175.4(4) . . . . ?
Fe1 O4 C26 O3 -3.7(4) . . . . ?
Fe1 O4 C26 C27 175.2(4) . . . . ?
O3 C26 C27 C32 132.4(5) . . . . ?
O4 C26 C27 C32 -46.5(6) . . . . ?
O3 C26 C27 C28 -45.7(6) . . . . ?
O4 C26 C27 C28 135.4(4) . . . . ?
C32 C27 C28 C29 -0.2(6) . . . . ?
C26 C27 C28 C29 177.9(4) . . . . ?
C32 C27 C28 C33 177.8(4) . . . . ?
C26 C27 C28 C33 -4.1(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C33 C28 C29 C30 -179.2(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C27 -0.8(7) . . . . ?
C30 C31 C32 C42 -177.3(4) . . . . ?
C28 C27 C32 C31 1.1(7) . . . . ?
C26 C27 C32 C31 -177.0(4) . . . . ?
C28 C27 C32 C42 177.5(4) . . . . ?
C26 C27 C32 C42 -0.6(7) . . . . ?
C29 C28 C33 C34 104.0(5) . . . . ?
C27 C28 C33 C34 -74.0(6) . . . . ?
C29 C28 C33 C38 -72.4(6) . . . . ?
C27 C28 C33 C38 109.6(5) . . . . ?
C38 C33 C34 C35 2.2(7) . . . . ?
C28 C33 C34 C35 -174.1(4) . . . . ?
C38 C33 C34 C39 -177.4(5) . . . . ?
C28 C33 C34 C39 6.3(7) . . . . ?
C33 C34 C35 C36 -1.6(8) . . . . ?
C39 C34 C35 C36 178.0(5) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C34 C35 C36 C40 -177.1(5) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C40 C36 C37 C38 178.1(5) . . . . ?
C36 C37 C38 C33 -0.5(7) . . . . ?
C36 C37 C38 C41 -178.0(5) . . . . ?
C34 C33 C38 C37 -1.2(7) . . . . ?
C28 C33 C38 C37 175.2(4) . . . . ?
C34 C33 C38 C41 176.3(4) . . . . ?
C28 C33 C38 C41 -7.3(7) . . . . ?
C31 C32 C42 C43 106.9(6) . . . . ?
C27 C32 C42 C43 -69.4(6) . . . . ?
C31 C32 C42 C47 -72.5(6) . . . . ?
C27 C32 C42 C47 111.1(6) . . . . ?
C47 C42 C43 C44 -2.1(8) . . . . ?
C32 C42 C43 C44 178.5(5) . . . . ?
C47 C42 C43 C48 176.4(5) . . . . ?
C32 C42 C43 C48 -3.0(8) . . . . ?
C42 C43 C44 C45 1.9(9) . . . . ?
C48 C43 C44 C45 -176.7(6) . . . . ?
C43 C44 C45 C46 -0.3(10) . . . . ?
C43 C44 C45 C49 -179.4(6) . . . . ?
C44 C45 C46 C47 -1.0(10) . . . . ?
C49 C45 C46 C47 178.1(6) . . . . ?
C45 C46 C47 C42 0.7(9) . . . . ?
C45 C46 C47 C50 -179.8(6) . . . . ?
C43 C42 C47 C46 0.9(8) . . . . ?
C32 C42 C47 C46 -179.7(5) . . . . ?
C43 C42 C47 C50 -178.7(5) . . . . ?
C32 C42 C47 C50 0.8(8) . . . . ?
C55 N1 C51 C52 -0.3(9) . . . . ?
Fe1 N1 C51 C52 -175.8(5) . . . . ?
C55 N1 C51 C56 177.0(6) . . . . ?
Fe1 N1 C51 C56 1.5(9) . . . . ?
N1 C51 C52 C53 -1.1(11) . . . . ?
C56 C51 C52 C53 -178.5(8) . . . . ?
C51 C52 C53 C54 1.0(14) . . . . ?
C52 C53 C54 C55 0.4(14) . . . . ?
C53 C54 C55 N1 -1.8(12) . . . . ?
C51 N1 C55 C54 1.8(9) . . . . ?
Fe1 N1 C55 C54 177.8(5) . . . . ?
C61 N2 C57 C58 0.9(7) . . . . ?
Fe1 N2 C57 C58 172.5(4) . . . . ?
C61 N2 C57 C62 -178.6(5) . . . . ?
Fe1 N2 C57 C62 -6.9(6) . . . . ?
N2 C57 C58 C59 -0.9(9) . . . . ?
C62 C57 C58 C59 178.5(6) . . . . ?
C57 C58 C59 C60 0.2(9) . . . . ?
C58 C59 C60 C61 0.5(9) . . . . ?
C57 N2 C61 C60 -0.1(7) . . . . ?
Fe1 N2 C61 C60 -172.4(4) . . . . ?
C59 C60 C61 N2 -0.6(8) . . . . ?
O5 Fe2 N3 C113 -41.3(5) . . . . ?
O7 Fe2 N3 C113 124.9(5) . . . . ?
N4 Fe2 N3 C113 -137.2(5) . . . . ?
O8 Fe2 N3 C113 64.1(5) . . . . ?
O6 Fe2 N3 C113 -25.6(8) . . . . ?
O5 Fe2 N3 C117 145.0(4) . . . . ?
O7 Fe2 N3 C117 -48.8(4) . . . . ?
N4 Fe2 N3 C117 49.1(4) . . . . ?
O8 Fe2 N3 C117 -109.5(4) . . . . ?
O6 Fe2 N3 C117 160.8(4) . . . . ?
O5 Fe2 N4 C119 117.3(4) . . . . ?
O7 Fe2 N4 C119 -50.0(4) . . . . ?
O8 Fe2 N4 C119 -31.6(6) . . . . ?
N3 Fe2 N4 C119 -140.3(4) . . . . ?
O6 Fe2 N4 C119 57.1(4) . . . . ?
O5 Fe2 N4 C123 -59.1(4) . . . . ?
O7 Fe2 N4 C123 133.6(4) . . . . ?
O8 Fe2 N4 C123 152.0(4) . . . . ?
N3 Fe2 N4 C123 43.3(4) . . . . ?
O6 Fe2 N4 C123 -119.3(4) . . . . ?
O7 Fe2 O5 C63 43.4(6) . . . . ?
N4 Fe2 O5 C63 -92.1(3) . . . . ?
O8 Fe2 O5 C63 76.1(3) . . . . ?
N3 Fe2 O5 C63 173.3(3) . . . . ?
O6 Fe2 O5 C63 -0.9(3) . . . . ?
O5 Fe2 O6 C63 0.9(3) . . . . ?
O7 Fe2 O6 C63 -166.0(3) . . . . ?
N4 Fe2 O6 C63 94.7(3) . . . . ?
O8 Fe2 O6 C63 -107.9(3) . . . . ?
N3 Fe2 O6 C63 -17.0(6) . . . . ?
O5 Fe2 O7 C88 35.0(5) . . . . ?
N4 Fe2 O7 C88 170.1(3) . . . . ?
O8 Fe2 O7 C88 -1.9(3) . . . . ?
N3 Fe2 O7 C88 -96.5(3) . . . . ?
O6 Fe2 O7 C88 74.0(3) . . . . ?
O5 Fe2 O8 C88 -166.9(3) . . . . ?
O7 Fe2 O8 C88 2.0(3) . . . . ?
N4 Fe2 O8 C88 -19.0(5) . . . . ?
N3 Fe2 O8 C88 89.6(3) . . . . ?
O6 Fe2 O8 C88 -109.2(3) . . . . ?
Fe2 O6 C63 O5 -1.5(4) . . . . ?
Fe2 O6 C63 C64 179.5(4) . . . . ?
Fe2 O5 C63 O6 1.6(5) . . . . ?
Fe2 O5 C63 C64 -179.3(4) . . . . ?
O6 C63 C64 C65 -120.4(5) . . . . ?
O5 C63 C64 C65 60.5(6) . . . . ?
O6 C63 C64 C69 60.7(7) . . . . ?
O5 C63 C64 C69 -118.3(5) . . . . ?
C69 C64 C65 C66 0.9(8) . . . . ?
C63 C64 C65 C66 -177.9(5) . . . . ?
C69 C64 C65 C70 -177.5(5) . . . . ?
C63 C64 C65 C70 3.7(8) . . . . ?
C64 C65 C66 C67 1.3(8) . . . . ?
C70 C65 C66 C67 179.8(6) . . . . ?
C65 C66 C67 C68 -2.2(10) . . . . ?
C66 C67 C68 C69 0.8(10) . . . . ?
C67 C68 C69 C64 1.4(9) . . . . ?
C67 C68 C69 C79 -178.6(6) . . . . ?
C65 C64 C69 C68 -2.3(8) . . . . ?
C63 C64 C69 C68 176.6(5) . . . . ?
C65 C64 C69 C79 177.7(5) . . . . ?
C63 C64 C69 C79 -3.4(8) . . . . ?
C66 C65 C70 C71 77.6(6) . . . . ?
C64 C65 C70 C71 -104.0(6) . . . . ?
C66 C65 C70 C75 -97.9(6) . . . . ?
C64 C65 C70 C75 80.5(7) . . . . ?
C75 C70 C71 C72 0.5(7) . . . . ?
C65 C70 C71 C72 -175.0(5) . . . . ?
C75 C70 C71 C76 179.0(5) . . . . ?
C65 C70 C71 C76 3.5(7) . . . . ?
C70 C71 C72 C73 0.9(8) . . . . ?
C76 C71 C72 C73 -177.6(5) . . . . ?
C71 C72 C73 C74 -2.0(8) . . . . ?
C71 C72 C73 C77 175.9(5) . . . . ?
C72 C73 C74 C75 1.7(8) . . . . ?
C77 C73 C74 C75 -176.1(5) . . . . ?
C73 C74 C75 C70 -0.2(8) . . . . ?
C73 C74 C75 C78 -179.2(5) . . . . ?
C71 C70 C75 C74 -0.9(7) . . . . ?
C65 C70 C75 C74 174.6(5) . . . . ?
C71 C70 C75 C78 178.1(5) . . . . ?
C65 C70 C75 C78 -6.4(8) . . . . ?
C68 C69 C79 C84 -90.8(6) . . . . ?
C64 C69 C79 C84 89.2(6) . . . . ?
C68 C69 C79 C80 85.5(6) . . . . ?
C64 C69 C79 C80 -94.5(6) . . . . ?
C84 C79 C80 C81 0.4(7) . . . . ?
C69 C79 C80 C81 -175.9(5) . . . . ?
C84 C79 C80 C85 -177.6(5) . . . . ?
C69 C79 C80 C85 6.1(7) . . . . ?
C79 C80 C81 C82 -1.6(8) . . . . ?
C85 C80 C81 C82 176.4(6) . . . . ?
C80 C81 C82 C83 1.8(9) . . . . ?
C80 C81 C82 C86 -178.5(6) . . . . ?
C81 C82 C83 C84 -0.8(9) . . . . ?
C86 C82 C83 C84 179.5(6) . . . . ?
C80 C79 C84 C83 0.5(7) . . . . ?
C69 C79 C84 C83 176.8(5) . . . . ?
C80 C79 C84 C87 179.0(5) . . . . ?
C69 C79 C84 C87 -4.6(8) . . . . ?
C82 C83 C84 C79 -0.3(9) . . . . ?
C82 C83 C84 C87 -178.8(6) . . . . ?
Fe2 O8 C88 O7 -3.4(4) . . . . ?
Fe2 O8 C88 C89 176.1(4) . . . . ?
Fe2 O7 C88 O8 3.4(4) . . . . ?
Fe2 O7 C88 C89 -176.0(4) . . . . ?
O8 C88 C89 C94 59.5(6) . . . . ?
O7 C88 C89 C94 -121.0(5) . . . . ?
O8 C88 C89 C90 -119.6(5) . . . . ?
O7 C88 C89 C90 59.9(6) . . . . ?
C94 C89 C90 C91 0.1(7) . . . . ?
C88 C89 C90 C91 179.2(5) . . . . ?
C94 C89 C90 C95 -178.9(5) . . . . ?
C88 C89 C90 C95 0.2(7) . . . . ?
C89 C90 C91 C92 1.2(8) . . . . ?
C95 C90 C91 C92 -179.8(5) . . . . ?
C90 C91 C92 C93 -1.1(8) . . . . ?
C91 C92 C93 C94 -0.3(8) . . . . ?
C90 C89 C94 C93 -1.4(7) . . . . ?
C88 C89 C94 C93 179.5(5) . . . . ?
C90 C89 C94 C104 178.2(4) . . . . ?
C88 C89 C94 C104 -1.0(7) . . . . ?
C92 C93 C94 C89 1.5(7) . . . . ?
C92 C93 C94 C104 -178.0(5) . . . . ?
C91 C90 C95 C100 -100.9(6) . . . . ?
C89 C90 C95 C100 78.1(6) . . . . ?
C91 C90 C95 C96 78.8(6) . . . . ?
C89 C90 C95 C96 -102.3(5) . . . . ?
C100 C95 C96 C97 -0.7(7) . . . . ?
C90 C95 C96 C97 179.6(4) . . . . ?
C100 C95 C96 C101 179.3(5) . . . . ?
C90 C95 C96 C101 -0.4(7) . . . . ?
C95 C96 C97 C98 0.9(8) . . . . ?
C101 C96 C97 C98 -179.1(5) . . . . ?
C96 C97 C98 C99 -0.7(8) . . . . ?
C96 C97 C98 C102 -177.7(5) . . . . ?
C97 C98 C99 C100 0.4(8) . . . . ?
C102 C98 C99 C100 177.4(5) . . . . ?
C96 C95 C100 C99 0.4(7) . . . . ?
C90 C95 C100 C99 -179.9(4) . . . . ?
C96 C95 C100 C103 179.4(5) . . . . ?
C90 C95 C100 C103 -0.9(7) . . . . ?
C98 C99 C100 C95 -0.3(7) . . . . ?
C98 C99 C100 C103 -179.3(5) . . . . ?
C89 C94 C104 C105 -94.4(6) . . . . ?
C93 C94 C104 C105 85.1(6) . . . . ?
C89 C94 C104 C109 85.6(6) . . . . ?
C93 C94 C104 C109 -94.9(6) . . . . ?
C109 C104 C105 C106 1.7(7) . . . . ?
C94 C104 C105 C106 -178.3(4) . . . . ?
C109 C104 C105 C110 -175.5(4) . . . . ?
C94 C104 C105 C110 4.5(7) . . . . ?
C104 C105 C106 C107 -1.1(7) . . . . ?
C110 C105 C106 C107 176.3(5) . . . . ?
C105 C106 C107 C108 -0.5(8) . . . . ?
C105 C106 C107 C111 -178.8(5) . . . . ?
C106 C107 C108 C109 1.5(8) . . . . ?
C111 C107 C108 C109 179.8(5) . . . . ?
C107 C108 C109 C104 -0.8(7) . . . . ?
C107 C108 C109 C112 179.3(5) . . . . ?
C105 C104 C109 C108 -0.8(7) . . . . ?
C94 C104 C109 C108 179.2(4) . . . . ?
C105 C104 C109 C112 179.1(4) . . . . ?
C94 C104 C109 C112 -0.9(7) . . . . ?
C117 N3 C113 C114 -3.1(8) . . . . ?
Fe2 N3 C113 C114 -176.7(4) . . . . ?
C117 N3 C113 C118 177.7(5) . . . . ?
Fe2 N3 C113 C118 4.1(7) . . . . ?
N3 C113 C114 C115 3.5(10) . . . . ?
C118 C113 C114 C115 -177.3(6) . . . . ?
C113 C114 C115 C116 -0.9(10) . . . . ?
C114 C115 C116 C117 -1.6(10) . . . . ?
C115 C116 C117 N3 2.1(10) . . . . ?
C113 N3 C117 C116 0.2(9) . . . . ?
Fe2 N3 C117 C116 174.7(5) . . . . ?
C123 N4 C119 C120 -4.1(8) . . . . ?
Fe2 N4 C119 C120 179.6(4) . . . . ?
C123 N4 C119 C124 174.7(5) . . . . ?
Fe2 N4 C119 C124 -1.6(7) . . . . ?
N4 C119 C120 C121 3.0(9) . . . . ?
C124 C119 C120 C121 -175.7(6) . . . . ?
C119 C120 C121 C122 0.7(10) . . . . ?
C120 C121 C122 C123 -3.0(9) . . . . ?
C121 C122 C123 N4 2.0(9) . . . . ?
C119 N4 C123 C122 1.6(8) . . . . ?
Fe2 N4 C123 C122 178.4(5) . . . . ?
loop_
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1 PubChem 139134342
