#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321689.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_4321689
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            'C61 H62 Cl2 Fe N2 O4'
_chemical_formula_weight         1013.88
_chemical_name_common            (Mes2ArCO2)2FePy2(CH2Cl2)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3070(10)
_cell_angle_beta                 112.4640(10)
_cell_angle_gamma                95.45
_cell_formula_units_Z            2
_cell_length_a                   12.3570(2)
_cell_length_b                   15.0741(2)
_cell_length_c                   16.1688(3)
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1
_cell_volume                     2693.77(8)
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15496
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          6903
_reflns_number_total             9135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000531o_3.cif
_cod_data_source_block           98309
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.9900P] 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^)+(0.0343P)^2^+1.9900P] 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        2693.76(8)
_cod_database_code               4321689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.35362(3) 0.22834(3) 0.29297(3) 0.02779(12) Uani 1 d . .
O1 O 0.2443(2) 0.10854(13) 0.24460(15) 0.0414(5) Uani 1 d . .
O2 O 0.3311(2) 0.11075(13) 0.39293(15) 0.0409(5) Uani 1 d . .
N1 N 0.5264(2) 0.1999(2) 0.3248(2) 0.0301(5) Uani 1 d . .
N2 N 0.3735(2) 0.3289(2) 0.4089(2) 0.0298(5) Uani 1 d . .
C1 C 0.2528(2) 0.0766(2) 0.3152(2) 0.0319(7) Uani 1 d . .
C2 C 0.1586(2) -0.0034(2) 0.2987(2) 0.0281(6) Uani 1 d . .
O3 O 0.2910(2) 0.29864(13) 0.19943(13) 0.0347(5) Uani 1 d . .
C3 C 0.0582(2) 0.0149(2) 0.3144(2) 0.0303(6) Uani 1 d . .
O4 O 0.4446(2) 0.40665(14) 0.22567(13) 0.0392(5) Uani 1 d . .
C4 C -0.0302(3) -0.0581(2) 0.2989(2) 0.0404(7) Uani 1 d . .
H4 H -0.0989(3) -0.0468(2) 0.3091(2) 0.048 Uiso 1 calc R .
C5 C -0.0186(3) -0.1473(2) 0.2688(2) 0.0471(8) Uani 1 d . .
H5 H -0.0790(3) -0.1967(2) 0.2593(2) 0.057 Uiso 1 calc R .
C6 C 0.0802(3) -0.1647(2) 0.2525(2) 0.0415(8) Uani 1 d . .
H6 H 0.0865(3) -0.2261(2) 0.2308(2) 0.050 Uiso 1 calc R .
C7 C 0.1708(2) -0.0931(2) 0.2678(2) 0.0310(6) Uani 1 d . .
C8 C 0.0493(2) 0.1120(2) 0.3483(2) 0.0301(6) Uani 1 d . .
C9 C 0.0026(2) 0.1665(2) 0.2861(2) 0.0329(7) Uani 1 d . .
C10 C 0.0009(3) 0.2578(2) 0.3208(2) 0.0371(7) Uani 1 d . .
H10 H -0.0307(3) 0.2950(2) 0.2788(2) 0.044 Uiso 1 calc R .
C11 C 0.0437(2) 0.2960(2) 0.4140(2) 0.0351(7) Uani 1 d . .
C12 C 0.0888(2) 0.2406(2) 0.4742(2) 0.0381(7) Uani 1 d . .
H12 H 0.1173(2) 0.2657(2) 0.5385(2) 0.046 Uiso 1 calc R .
C13 C 0.0937(2) 0.1492(2) 0.4433(2) 0.0341(7) Uani 1 d . .
C14 C -0.0434(3) 0.1279(2) 0.1834(2) 0.0469(8) Uani 1 d . .
H14A H -0.0880(16) 0.1705(7) 0.1507(2) 0.070 Uiso 1 calc R .
H14B H -0.0959(15) 0.0687(7) 0.1665(3) 0.070 Uiso 1 calc R .
H14C H 0.0238(3) 0.1197(13) 0.1666(3) 0.070 Uiso 1 calc R .
C15 C 0.0406(3) 0.3951(2) 0.4502(2) 0.0489(9) Uani 1 d . .
H15A H -0.0336(9) 0.3990(3) 0.4583(14) 0.073 Uiso 1 calc R .
H15B H 0.0449(19) 0.4310(3) 0.4063(7) 0.073 Uiso 1 calc R .
H15C H 0.1085(11) 0.4196(5) 0.5096(7) 0.073 Uiso 1 calc R .
C16 C 0.1496(3) 0.0929(2) 0.5115(2) 0.0491(9) Uani 1 d . .
H16A H 0.0947(8) 0.0354(7) 0.4970(9) 0.074 Uiso 1 calc R .
H16B H 0.1664(17) 0.1275(6) 0.5738(3) 0.074 Uiso 1 calc R .
H16C H 0.2240(10) 0.0794(13) 0.5080(11) 0.074 Uiso 1 calc R .
C17 C 0.2802(2) -0.1100(2) 0.2528(2) 0.0305(6) Uani 1 d . .
C18 C 0.3837(3) -0.1163(2) 0.3276(2) 0.0332(7) Uani 1 d . .
C19 C 0.4856(3) -0.1293(2) 0.3129(2) 0.0379(7) Uani 1 d . .
H19 H 0.5549(3) -0.1344(2) 0.3631(2) 0.045 Uiso 1 calc R .
C20 C 0.4893(3) -0.1351(2) 0.2280(2) 0.0419(8) Uani 1 d . .
C21 C 0.3859(3) -0.1296(2) 0.1549(2) 0.0433(8) Uani 1 d . .
H21 H 0.3868(3) -0.1342(2) 0.0958(2) 0.052 Uiso 1 calc R .
C22 C 0.2814(3) -0.1176(2) 0.1656(2) 0.0363(7) Uani 1 d . .
C23 C 0.3848(3) -0.1086(2) 0.4222(2) 0.0402(7) Uani 1 d . .
H23A H 0.4656(4) -0.1083(13) 0.4663(3) 0.060 Uiso 1 calc R .
H23B H 0.3304(13) -0.1608(7) 0.4212(4) 0.060 Uiso 1 calc R .
H23C H 0.3592(16) -0.0515(7) 0.4404(6) 0.060 Uiso 1 calc R .
C24 C 0.6017(3) -0.1483(3) 0.2141(3) 0.0615(10) Uani 1 d . .
H24A H 0.6629(8) -0.0933(7) 0.2480(14) 0.092 Uiso 1 calc R .
H24B H 0.5846(6) -0.1587(17) 0.1484(3) 0.092 Uiso 1 calc R .
H24C H 0.6304(13) -0.2013(11) 0.2370(16) 0.092 Uiso 1 calc R .
C25 C 0.1715(3) -0.1113(2) 0.0845(2) 0.0529(9) Uani 1 d . .
H25A H 0.1904(6) -0.1125(15) 0.0307(4) 0.079 Uiso 1 calc R .
H25B H 0.1441(12) -0.0541(7) 0.0993(6) 0.079 Uiso 1 calc R .
H25C H 0.1086(7) -0.1635(8) 0.0707(10) 0.079 Uiso 1 calc R .
C26 C 0.3467(3) 0.3593(2) 0.1775(2) 0.0305(6) Uani 1 d . .
C27 C 0.2785(2) 0.3720(2) 0.0798(2) 0.0302(6) Uani 1 d . .
C28 C 0.2964(3) 0.3191(2) 0.0069(2) 0.0335(7) Uani 1 d . .
C29 C 0.2365(3) 0.3311(2) -0.0809(2) 0.0427(8) Uani 1 d . .
H29 H 0.2486(3) 0.2962(2) -0.1306(2) 0.051 Uiso 1 calc R .
C30 C 0.1592(3) 0.3929(2) -0.0978(2) 0.0460(8) Uani 1 d . .
H30 H 0.1191(3) 0.4005(2) -0.1585(2) 0.055 Uiso 1 calc R .
C31 C 0.1409(3) 0.4434(2) -0.0259(2) 0.0421(8) Uani 1 d . .
H31 H 0.0870(3) 0.4852(2) -0.0378(2) 0.051 Uiso 1 calc R .
C32 C 0.1999(2) 0.4342(2) 0.0642(2) 0.0323(7) Uani 1 d . .
C33 C 0.3779(3) 0.2510(2) 0.0277(2) 0.0375(7) Uani 1 d . .
C34 C 0.3373(3) 0.1666(2) 0.0404(2) 0.0436(8) Uani 1 d . .
C35 C 0.4186(4) 0.1096(2) 0.0712(2) 0.0561(10) Uani 1 d . .
H35 H 0.3917(4) 0.0529(2) 0.0812(2) 0.067 Uiso 1 calc R .
C36 C 0.5379(4) 0.1326(3) 0.0880(2) 0.0607(11) Uani 1 d . .
C37 C 0.5746(3) 0.2145(3) 0.0702(2) 0.0571(10) Uani 1 d . .
H37 H 0.6551(3) 0.2302(3) 0.0789(2) 0.069 Uiso 1 calc R .
C38 C 0.4965(3) 0.2743(2) 0.0399(2) 0.0447(8) Uani 1 d . .
C39 C 0.2078(3) 0.1353(2) 0.0192(2) 0.0546(9) Uani 1 d . .
H39A H 0.1623(5) 0.1161(15) -0.0476(2) 0.082 Uiso 1 calc R .
H39B H 0.1768(6) 0.1859(5) 0.0446(14) 0.082 Uiso 1 calc R .
H39C H 0.2002(4) 0.0836(10) 0.0470(13) 0.082 Uiso 1 calc R .
C40 C 0.6246(4) 0.0707(3) 0.1234(3) 0.088(2) Uani 1 d . .
H40A H 0.5852(9) 0.0198(12) 0.1379(21) 0.132 Uiso 1 calc R .
H40B H 0.6925(14) 0.1054(6) 0.1791(13) 0.132 Uiso 1 calc R .
H40C H 0.6526(22) 0.0463(18) 0.0763(9) 0.132 Uiso 1 calc R .
C41 C 0.5373(3) 0.3611(3) 0.0176(3) 0.0632(10) Uani 1 d . .
H41A H 0.5107(19) 0.3518(6) -0.0493(3) 0.095 Uiso 1 calc R .
H41B H 0.6243(3) 0.3768(10) 0.0471(14) 0.095 Uiso 1 calc R .
H41C H 0.5033(18) 0.4112(5) 0.0403(15) 0.095 Uiso 1 calc R .
C42 C 0.1782(2) 0.4874(2) 0.1422(2) 0.0321(7) Uani 1 d . .
C43 C 0.2464(3) 0.5745(2) 0.1916(2) 0.0371(7) Uani 1 d . .
C44 C 0.2251(3) 0.6213(2) 0.2646(2) 0.0427(8) Uani 1 d . .
H44 H 0.2717(3) 0.6800(2) 0.2984(2) 0.051 Uiso 1 calc R .
C45 C 0.1377(3) 0.5848(2) 0.2898(2) 0.0424(8) Uani 1 d . .
C46 C 0.0709(3) 0.4992(2) 0.2394(2) 0.0422(8) Uani 1 d . .
H46 H 0.0106(3) 0.4737(2) 0.2556(2) 0.051 Uiso 1 calc R .
C47 C 0.0885(3) 0.4492(2) 0.1660(2) 0.0370(7) Uani 1 d . .
C48 C 0.3407(3) 0.6166(2) 0.1656(2) 0.0499(9) Uani 1 d . .
H48A H 0.3765(14) 0.6782(6) 0.2052(10) 0.075 Uiso 1 calc R .
H48B H 0.3046(5) 0.6206(14) 0.1012(5) 0.075 Uiso 1 calc R .
H48C H 0.4023(10) 0.5786(8) 0.1736(15) 0.075 Uiso 1 calc R .
C49 C 0.1149(4) 0.6374(2) 0.3686(3) 0.0614(10) Uani 1 d . .
H49A H 0.0340(8) 0.6509(14) 0.3451(4) 0.092 Uiso 1 calc R .
H49B H 0.1725(14) 0.6949(8) 0.3977(11) 0.092 Uiso 1 calc R .
H49C H 0.1232(21) 0.6004(7) 0.4140(8) 0.092 Uiso 1 calc R .
C50 C 0.0125(3) 0.3567(2) 0.1121(2) 0.0496(9) Uani 1 d . .
H50A H 0.0594(6) 0.3086(2) 0.1279(11) 0.074 Uiso 1 calc R .
H50B H -0.0144(16) 0.3537(6) 0.0461(2) 0.074 Uiso 1 calc R .
H50C H -0.0567(10) 0.3479(6) 0.1273(11) 0.074 Uiso 1 calc R .
C51 C 0.6120(3) 0.2620(2) 0.3259(2) 0.0446(8) Uani 1 d . .
H51 H 0.5918(3) 0.3171(2) 0.3083(2) 0.053 Uiso 1 calc R .
C52 C 0.7282(3) 0.2495(2) 0.3517(3) 0.0586(10) Uani 1 d . .
H52 H 0.7867(3) 0.2954(2) 0.3520(3) 0.070 Uiso 1 calc R .
C53 C 0.7589(3) 0.1700(2) 0.3769(2) 0.0491(9) Uani 1 d . .
H53 H 0.8388(3) 0.1604(2) 0.3957(2) 0.059 Uiso 1 calc R .
C54 C 0.6718(3) 0.1049(2) 0.3743(2) 0.0428(8) Uani 1 d . .
H54 H 0.6900(3) 0.0488(2) 0.3904(2) 0.051 Uiso 1 calc R .
C55 C 0.5572(3) 0.1220(2) 0.3479(2) 0.0390(7) Uani 1 d . .
H55 H 0.4971(3) 0.0764(2) 0.3461(2) 0.047 Uiso 1 calc R .
C56 C 0.4329(3) 0.3189(2) 0.4941(2) 0.0419(8) Uani 1 d . .
H56 H 0.4645(3) 0.2644(2) 0.5016(2) 0.050 Uiso 1 calc R .
C57 C 0.4506(3) 0.3843(2) 0.5717(2) 0.0504(9) Uani 1 d . .
H57 H 0.4944(3) 0.3751(2) 0.6312(2) 0.060 Uiso 1 calc R .
C58 C 0.4040(3) 0.4625(2) 0.5618(2) 0.0475(8) Uani 1 d . .
H58 H 0.4150(3) 0.5085(2) 0.6143(2) 0.057 Uiso 1 calc R .
C59 C 0.3414(3) 0.4735(2) 0.4751(2) 0.0436(8) Uani 1 d . .
H59 H 0.3074(3) 0.5269(2) 0.4665(2) 0.052 Uiso 1 calc R .
C60 C 0.3281(3) 0.4062(2) 0.4001(2) 0.0353(7) Uani 1 d . .
H60 H 0.2854(3) 0.4146(2) 0.3401(2) 0.042 Uiso 1 calc R .
C61 C 0.6693(3) 0.5264(2) 0.2187(3) 0.0598(10) Uani 1 d . .
H61A H 0.5887(3) 0.4997(2) 0.2109(3) 0.072 Uiso 1 calc R .
H61B H 0.6671(3) 0.5266(2) 0.1569(3) 0.072 Uiso 1 calc R .
Cl1 Cl 0.77014(10) 0.45887(10) 0.27019(11) 0.1038(5) Uani 1 d . .
Cl2 Cl 0.70791(11) 0.63931(8) 0.28471(7) 0.0851(4) Uani 1 d . .
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
O3 Fe1 O1 105.45(9) . . ?
O3 Fe1 N1 118.37(8) . . ?
O1 Fe1 N1 106.62(9) . . ?
O3 Fe1 N2 98.10(8) . . ?
O1 Fe1 N2 125.81(9) . . ?
N1 Fe1 N2 103.49(9) . . ?
O3 Fe1 O2 153.52(7) . . ?
O1 Fe1 O2 54.53(7) . . ?
N1 Fe1 O2 86.23(7) . . ?
N2 Fe1 O2 84.27(8) . . ?
O3 Fe1 O4 40.40(7) . . ?
O1 Fe1 O4 141.87(7) . . ?
N1 Fe1 O4 85.70(7) . . ?
N2 Fe1 O4 83.65(7) . . ?
O2 Fe1 O4 163.49(6) . . ?
C1 O1 Fe1 106.2(2) . . ?
C1 O2 Fe1 75.7(2) . . ?
C51 N1 C55 117.2(2) . . ?
C51 N1 Fe1 120.1(2) . . ?
C55 N1 Fe1 122.6(2) . . ?
C56 N2 C60 117.4(2) . . ?
C56 N2 Fe1 121.2(2) . . ?
C60 N2 Fe1 121.4(2) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 121.1(3) . . ?
O1 C1 C2 116.2(3) . . ?
C7 C2 C3 121.4(2) . . ?
C7 C2 C1 120.7(2) . . ?
C3 C2 C1 117.9(2) . . ?
C26 O3 Fe1 129.2(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 C8 121.7(2) . . ?
C2 C3 C8 119.5(2) . . ?
C26 O4 Fe1 60.9(2) . . ?
C5 C4 C3 120.4(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 120.6(3) . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C17 121.8(2) . . ?
C2 C7 C17 119.7(2) . . ?
C9 C8 C13 120.2(3) . . ?
C9 C8 C3 120.5(3) . . ?
C13 C8 C3 119.2(2) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C14 120.5(3) . . ?
C8 C9 C14 120.8(3) . . ?
C11 C10 C9 122.3(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C15 121.4(3) . . ?
C12 C11 C15 120.5(3) . . ?
C11 C12 C13 122.1(3) . . ?
C12 C13 C8 118.7(3) . . ?
C12 C13 C16 120.2(3) . . ?
C8 C13 C16 121.0(3) . . ?
C22 C17 C18 119.7(3) . . ?
C22 C17 C7 120.5(2) . . ?
C18 C17 C7 119.7(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C23 120.3(3) . . ?
C17 C18 C23 120.8(3) . . ?
C20 C19 C18 122.3(3) . . ?
C19 C20 C21 117.9(3) . . ?
C19 C20 C24 121.2(3) . . ?
C21 C20 C24 120.9(3) . . ?
C22 C21 C20 122.1(3) . . ?
C21 C22 C17 119.0(3) . . ?
C21 C22 C25 120.3(3) . . ?
C17 C22 C25 120.6(3) . . ?
O4 C26 O3 126.9(3) . . ?
O4 C26 C27 119.3(2) . . ?
O3 C26 C27 113.7(2) . . ?
C32 C27 C28 121.1(3) . . ?
C32 C27 C26 120.5(2) . . ?
C28 C27 C26 118.4(2) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C33 123.0(3) . . ?
C27 C28 C33 118.4(2) . . ?
C28 C29 C30 121.4(3) . . ?
C31 C30 C29 119.5(3) . . ?
C30 C31 C32 121.3(3) . . ?
C31 C32 C27 118.1(3) . . ?
C31 C32 C42 121.4(3) . . ?
C27 C32 C42 120.4(2) . . ?
C34 C33 C38 120.4(3) . . ?
C34 C33 C28 119.7(3) . . ?
C38 C33 C28 119.8(3) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C39 119.5(3) . . ?
C33 C34 C39 121.8(3) . . ?
C36 C35 C34 122.3(4) . . ?
C35 C36 C37 117.9(3) . . ?
C35 C36 C40 121.2(4) . . ?
C37 C36 C40 120.9(4) . . ?
C36 C37 C38 121.9(3) . . ?
C37 C38 C33 118.7(3) . . ?
C37 C38 C41 120.9(3) . . ?
C33 C38 C41 120.3(3) . . ?
C43 C42 C47 120.0(3) . . ?
C43 C42 C32 120.6(3) . . ?
C47 C42 C32 119.4(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C48 120.5(3) . . ?
C42 C43 C48 120.5(3) . . ?
C43 C44 C45 122.0(3) . . ?
C46 C45 C44 117.9(3) . . ?
C46 C45 C49 120.9(3) . . ?
C44 C45 C49 121.2(3) . . ?
C45 C46 C47 122.6(3) . . ?
C46 C47 C42 118.5(3) . . ?
C46 C47 C50 120.9(3) . . ?
C42 C47 C50 120.6(3) . . ?
N1 C51 C52 122.7(3) . . ?
C53 C52 C51 119.4(3) . . ?
C54 C53 C52 118.6(3) . . ?
C53 C54 C55 118.9(3) . . ?
N1 C55 C54 123.1(3) . . ?
N2 C56 C57 122.9(3) . . ?
C58 C57 C56 119.1(3) . . ?
C59 C58 C57 118.9(3) . . ?
C58 C59 C60 119.2(3) . . ?
N2 C60 C59 122.4(3) . . ?
Cl1 C61 Cl2 111.6(2) . . ?
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 O3 1.961(2) . ?
Fe1 O1 1.980(2) . ?
Fe1 N1 2.103(2) . ?
Fe1 N2 2.106(2) . ?
Fe1 O2 2.666(2) . ?
Fe1 O4 3.329(2) . ?
O1 C1 1.288(3) . ?
O2 C1 1.235(3) . ?
N1 C51 1.337(4) . ?
N1 C55 1.341(4) . ?
N2 C56 1.335(4) . ?
N2 C60 1.347(3) . ?
C1 C2 1.506(4) . ?
C2 C7 1.398(4) . ?
C2 C3 1.399(4) . ?
O3 C26 1.272(3) . ?
C3 C4 1.390(4) . ?
C3 C8 1.497(4) . ?
O4 C26 1.223(3) . ?
C4 C5 1.386(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.394(4) . ?
C7 C17 1.498(4) . ?
C8 C9 1.401(4) . ?
C8 C13 1.402(4) . ?
C9 C10 1.395(4) . ?
C9 C14 1.512(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.385(4) . ?
C11 C15 1.514(4) . ?
C12 C13 1.395(4) . ?
C13 C16 1.508(4) . ?
C17 C22 1.400(4) . ?
C17 C18 1.411(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.506(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.392(4) . ?
C20 C24 1.514(4) . ?
C21 C22 1.391(4) . ?
C22 C25 1.510(4) . ?
C26 C27 1.538(4) . ?
C27 C32 1.400(4) . ?
C27 C28 1.402(4) . ?
C28 C29 1.382(4) . ?
C28 C33 1.497(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.397(4) . ?
C32 C42 1.497(4) . ?
C33 C34 1.402(4) . ?
C33 C38 1.402(4) . ?
C34 C35 1.390(5) . ?
C34 C39 1.511(5) . ?
C35 C36 1.389(5) . ?
C36 C37 1.390(5) . ?
C36 C40 1.504(5) . ?
C37 C38 1.395(5) . ?
C38 C41 1.509(5) . ?
C42 C43 1.404(4) . ?
C42 C47 1.412(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.505(4) . ?
C44 C45 1.392(4) . ?
C45 C46 1.385(4) . ?
C45 C49 1.513(4) . ?
C46 C47 1.389(4) . ?
C47 C50 1.508(4) . ?
C51 C52 1.376(4) . ?
C52 C53 1.375(4) . ?
C53 C54 1.369(4) . ?
C54 C55 1.379(4) . ?
C56 C57 1.378(4) . ?
C57 C58 1.369(5) . ?
C58 C59 1.368(4) . ?
C59 C60 1.379(4) . ?
C61 Cl1 1.742(4) . ?
C61 Cl2 1.751(4) . ?
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
O3 Fe1 O1 C1 -155.3(2) . . . . ?
N1 Fe1 O1 C1 78.0(2) . . . . ?
N2 Fe1 O1 C1 -43.0(2) . . . . ?
O2 Fe1 O1 C1 5.31(15) . . . . ?
O4 Fe1 O1 C1 -177.26(14) . . . . ?
O3 Fe1 O2 C1 40.4(2) . . . . ?
O1 Fe1 O2 C1 -5.5(2) . . . . ?
N1 Fe1 O2 C1 -119.0(2) . . . . ?
N2 Fe1 O2 C1 137.0(2) . . . . ?
O4 Fe1 O2 C1 -179.9(2) . . . . ?
O3 Fe1 N1 C51 36.6(3) . . . . ?
O1 Fe1 N1 C51 155.1(2) . . . . ?
N2 Fe1 N1 C51 -70.5(2) . . . . ?
O2 Fe1 N1 C51 -153.6(2) . . . . ?
O4 Fe1 N1 C51 11.9(2) . . . . ?
O3 Fe1 N1 C55 -146.0(2) . . . . ?
O1 Fe1 N1 C55 -27.5(2) . . . . ?
N2 Fe1 N1 C55 106.9(2) . . . . ?
O2 Fe1 N1 C55 23.7(2) . . . . ?
O4 Fe1 N1 C55 -170.7(2) . . . . ?
O3 Fe1 N2 C56 -168.9(2) . . . . ?
O1 Fe1 N2 C56 75.4(2) . . . . ?
N1 Fe1 N2 C56 -47.0(2) . . . . ?
O2 Fe1 N2 C56 37.7(2) . . . . ?
O4 Fe1 N2 C56 -131.0(2) . . . . ?
O3 Fe1 N2 C60 10.3(2) . . . . ?
O1 Fe1 N2 C60 -105.5(2) . . . . ?
N1 Fe1 N2 C60 132.1(2) . . . . ?
O2 Fe1 N2 C60 -143.1(2) . . . . ?
O4 Fe1 N2 C60 48.1(2) . . . . ?
Fe1 O2 C1 O1 8.2(2) . . . . ?
Fe1 O2 C1 C2 -169.5(2) . . . . ?
Fe1 O1 C1 O2 -11.1(3) . . . . ?
Fe1 O1 C1 C2 166.7(2) . . . . ?
O2 C1 C2 C7 -96.5(3) . . . . ?
O1 C1 C2 C7 85.7(3) . . . . ?
O2 C1 C2 C3 84.3(3) . . . . ?
O1 C1 C2 C3 -93.6(3) . . . . ?
O1 Fe1 O3 C26 -148.8(2) . . . . ?
N1 Fe1 O3 C26 -29.7(2) . . . . ?
N2 Fe1 O3 C26 80.5(2) . . . . ?
O2 Fe1 O3 C26 173.9(2) . . . . ?
O4 Fe1 O3 C26 10.3(2) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C7 C2 C3 C8 179.5(3) . . . . ?
C1 C2 C3 C8 -1.2(4) . . . . ?
O3 Fe1 O4 C26 -9.5(2) . . . . ?
O1 Fe1 O4 C26 24.3(2) . . . . ?
N1 Fe1 O4 C26 135.9(2) . . . . ?
N2 Fe1 O4 C26 -120.0(2) . . . . ?
O2 Fe1 O4 C26 -163.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C8 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C5 C6 C7 C17 178.6(3) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 -179.2(3) . . . . ?
C3 C2 C7 C17 -179.4(2) . . . . ?
C1 C2 C7 C17 1.4(4) . . . . ?
C4 C3 C8 C9 -94.6(3) . . . . ?
C2 C3 C8 C9 86.2(3) . . . . ?
C4 C3 C8 C13 88.5(3) . . . . ?
C2 C3 C8 C13 -90.7(3) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C3 C8 C9 C10 -177.1(2) . . . . ?
C13 C8 C9 C14 178.8(3) . . . . ?
C3 C8 C9 C14 1.9(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C14 C9 C10 C11 -179.0(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C15 -179.7(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C15 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C8 -1.2(4) . . . . ?
C11 C12 C13 C16 176.7(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C3 C8 C13 C12 177.7(2) . . . . ?
C9 C8 C13 C16 -177.1(3) . . . . ?
C3 C8 C13 C16 -0.2(4) . . . . ?
C6 C7 C17 C22 86.5(3) . . . . ?
C2 C7 C17 C22 -94.1(3) . . . . ?
C6 C7 C17 C18 -94.9(3) . . . . ?
C2 C7 C17 C18 84.4(3) . . . . ?
C22 C17 C18 C19 0.5(4) . . . . ?
C7 C17 C18 C19 -178.1(2) . . . . ?
C22 C17 C18 C23 -179.9(3) . . . . ?
C7 C17 C18 C23 1.5(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C23 C18 C19 C20 -178.8(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C18 C19 C20 C24 179.4(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C24 C20 C21 C22 180.0(3) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C20 C21 C22 C25 179.6(3) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
C7 C17 C22 C21 177.4(3) . . . . ?
C18 C17 C22 C25 179.8(3) . . . . ?
C7 C17 C22 C25 -1.7(4) . . . . ?
Fe1 O4 C26 O3 12.0(2) . . . . ?
Fe1 O4 C26 C27 -168.8(3) . . . . ?
Fe1 O3 C26 O4 -23.4(4) . . . . ?
Fe1 O3 C26 C27 157.3(2) . . . . ?
O4 C26 C27 C32 -90.5(3) . . . . ?
O3 C26 C27 C32 88.9(3) . . . . ?
O4 C26 C27 C28 90.1(3) . . . . ?
O3 C26 C27 C28 -90.5(3) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
C26 C27 C28 C29 -179.2(3) . . . . ?
C32 C27 C28 C33 -177.5(3) . . . . ?
C26 C27 C28 C33 1.9(4) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C33 C28 C29 C30 178.2(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C30 C31 C32 C42 -178.7(3) . . . . ?
C28 C27 C32 C31 -1.0(4) . . . . ?
C26 C27 C32 C31 179.6(3) . . . . ?
C28 C27 C32 C42 177.6(3) . . . . ?
C26 C27 C32 C42 -1.8(4) . . . . ?
C29 C28 C33 C34 -100.3(4) . . . . ?
C27 C28 C33 C34 78.6(4) . . . . ?
C29 C28 C33 C38 83.7(4) . . . . ?
C27 C28 C33 C38 -97.4(3) . . . . ?
C38 C33 C34 C35 4.3(4) . . . . ?
C28 C33 C34 C35 -171.7(3) . . . . ?
C38 C33 C34 C39 -174.2(3) . . . . ?
C28 C33 C34 C39 9.8(4) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C39 C34 C35 C36 177.2(3) . . . . ?
C34 C35 C36 C37 -2.0(5) . . . . ?
C34 C35 C36 C40 178.6(3) . . . . ?
C35 C36 C37 C38 2.5(5) . . . . ?
C40 C36 C37 C38 -178.1(3) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C36 C37 C38 C41 -177.7(3) . . . . ?
C34 C33 C38 C37 -3.9(4) . . . . ?
C28 C33 C38 C37 172.2(3) . . . . ?
C34 C33 C38 C41 174.2(3) . . . . ?
C28 C33 C38 C41 -9.7(4) . . . . ?
C31 C32 C42 C43 -89.4(3) . . . . ?
C27 C32 C42 C43 92.0(3) . . . . ?
C31 C32 C42 C47 90.9(3) . . . . ?
C27 C32 C42 C47 -87.7(3) . . . . ?
C47 C42 C43 C44 0.8(4) . . . . ?
C32 C42 C43 C44 -178.9(3) . . . . ?
C47 C42 C43 C48 -178.9(3) . . . . ?
C32 C42 C43 C48 1.4(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C48 C43 C44 C45 179.2(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C43 C44 C45 C49 -179.2(3) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C49 C45 C46 C47 179.4(3) . . . . ?
C45 C46 C47 C42 0.0(4) . . . . ?
C45 C46 C47 C50 -179.1(3) . . . . ?
C43 C42 C47 C46 -0.6(4) . . . . ?
C32 C42 C47 C46 179.1(3) . . . . ?
C43 C42 C47 C50 178.6(3) . . . . ?
C32 C42 C47 C50 -1.7(4) . . . . ?
C55 N1 C51 C52 -1.6(5) . . . . ?
Fe1 N1 C51 C52 175.9(3) . . . . ?
N1 C51 C52 C53 0.4(6) . . . . ?
C51 C52 C53 C54 0.9(6) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C51 N1 C55 C54 1.5(4) . . . . ?
Fe1 N1 C55 C54 -176.0(2) . . . . ?
C53 C54 C55 N1 -0.2(5) . . . . ?
C60 N2 C56 C57 -1.0(4) . . . . ?
Fe1 N2 C56 C57 178.2(2) . . . . ?
N2 C56 C57 C58 1.0(5) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C57 C58 C59 C60 -0.8(5) . . . . ?
C56 N2 C60 C59 0.1(4) . . . . ?
Fe1 N2 C60 C59 -179.1(2) . . . . ?
C58 C59 C60 N2 0.8(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134340
