#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006776.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_7006776
loop_
_publ_author_name
'Britovsek, George J. P.'
'England, Jason'
'White, Andrew J. P.'
_publ_section_title
;
 Iron(II), manganese(II) and cobalt(II) complexes containing
 tetradentate biphenyl-bridged ligands and their application in alkane
 oxidation catalysis.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1399
_journal_page_last               1408
_journal_paper_doi               10.1039/b513886h
_journal_year                    2006
_chemical_formula_sum            'C30 H30 F6 Fe N4 O6 S2'
_chemical_formula_weight         776.55
_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                94.10(3)
_cell_angle_beta                 102.471(18)
_cell_angle_gamma                115.10(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2990(17)
_cell_length_b                   11.717(4)
_cell_length_c                   15.587(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.19
_cell_volume                     1634.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                4137
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513886h.txt
_cod_data_source_block           Compound_Fe(9)OTf2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1634.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006776
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.19964(7) 0.15435(6) 1.29618(4) 0.0270(3) Uani 1 1 d . A .
N1 N 0.3482(5) 0.1653(4) 1.4205(3) 0.0343(10) Uani 1 1 d . . .
C2 C 0.3125(7) 0.1019(6) 1.4877(4) 0.0461(15) Uani 1 1 d . . .
H2A H 0.2147 0.0372 1.4784 0.055 Uiso 1 1 calc R . .
C3 C 0.4141(8) 0.1286(7) 1.5693(4) 0.0553(17) Uani 1 1 d . . .
H3A H 0.3864 0.0818 1.6143 0.066 Uiso 1 1 calc R . .
C4 C 0.5570(7) 0.2250(7) 1.5839(4) 0.0502(15) Uani 1 1 d . . .
H4A H 0.6283 0.2444 1.6389 0.060 Uiso 1 1 calc R . .
C5 C 0.5940(6) 0.2930(6) 1.5162(4) 0.0426(13) Uani 1 1 d . . .
H5A H 0.6893 0.3617 1.5254 0.051 Uiso 1 1 calc R . .
C6 C 0.4886(6) 0.2579(5) 1.4355(3) 0.0318(11) Uani 1 1 d . . .
C7 C 0.5270(5) 0.3157(5) 1.3549(3) 0.0329(11) Uani 1 1 d . . .
H7A H 0.6193 0.3962 1.3751 0.039 Uiso 1 1 calc R . .
H7B H 0.5446 0.2568 1.3165 0.039 Uiso 1 1 calc R . .
N8 N 0.4071(4) 0.3409(4) 1.3025(3) 0.0275(9) Uani 1 1 d . . .
C9 C 0.4163(5) 0.3547(4) 1.2105(3) 0.0261(10) Uani 1 1 d . . .
C10 C 0.5388(5) 0.3564(5) 1.1845(4) 0.0337(11) Uani 1 1 d . . .
H10A H 0.6196 0.3578 1.2272 0.040 Uiso 1 1 calc R . .
C11 C 0.5412(6) 0.3560(5) 1.0955(4) 0.0378(12) Uani 1 1 d . . .
H11A H 0.6242 0.3577 1.0786 0.045 Uiso 1 1 calc R . .
C12 C 0.4240(6) 0.3532(5) 1.0321(4) 0.0363(12) Uani 1 1 d . . .
H12A H 0.4247 0.3482 0.9717 0.044 Uiso 1 1 calc R . .
C13 C 0.3037(6) 0.3579(5) 1.0571(4) 0.0355(12) Uani 1 1 d . . .
C14 C 0.2987(5) 0.3594(5) 1.1470(3) 0.0298(11) Uani 1 1 d . . .
C15 C 0.1753(5) 0.3821(5) 1.1689(3) 0.0316(11) Uani 1 1 d . . .
C16 C 0.1945(6) 0.5089(5) 1.1729(4) 0.0354(12) Uani 1 1 d . . .
C17 C 0.0815(6) 0.5394(5) 1.1839(4) 0.0425(14) Uani 1 1 d . . .
H17A H 0.0957 0.6245 1.1881 0.051 Uiso 1 1 calc R . .
C18 C -0.0517(6) 0.4426(6) 1.1887(4) 0.0466(15) Uani 1 1 d . . .
H18A H -0.1291 0.4624 1.1948 0.056 Uiso 1 1 calc R . .
C19 C -0.0737(6) 0.3171(5) 1.1846(4) 0.0398(13) Uani 1 1 d . . .
H19A H -0.1656 0.2526 1.1872 0.048 Uiso 1 1 calc R . .
C20 C 0.0405(5) 0.2862(5) 1.1765(3) 0.0310(11) Uani 1 1 d . . .
N21 N 0.0217(4) 0.1542(4) 1.1798(3) 0.0286(9) Uani 1 1 d . . .
C22 C -0.1181(5) 0.0718(5) 1.2022(4) 0.0342(12) Uani 1 1 d . . .
H22A H -0.2032 0.0474 1.1498 0.041 Uiso 1 1 calc R . .
H22B H -0.1313 0.1204 1.2506 0.041 Uiso 1 1 calc R . .
C23 C -0.1149(6) -0.0465(5) 1.2304(4) 0.0336(11) Uani 1 1 d . . .
C24 C -0.2427(7) -0.1624(6) 1.2128(4) 0.0479(15) Uani 1 1 d . . .
H24A H -0.3347 -0.1701 1.1794 0.058 Uiso 1 1 calc R . .
C25 C -0.2331(7) -0.2668(6) 1.2450(5) 0.0505(16) Uani 1 1 d . . .
H25A H -0.3192 -0.3454 1.2346 0.061 Uiso 1 1 calc R . .
C26 C -0.0978(7) -0.2549(5) 1.2921(4) 0.0430(14) Uani 1 1 d . . .
H26A H -0.0890 -0.3253 1.3131 0.052 Uiso 1 1 calc R . .
C27 C 0.0254(7) -0.1367(5) 1.3081(4) 0.0396(13) Uani 1 1 d . . .
H27A H 0.1182 -0.1278 1.3409 0.047 Uiso 1 1 calc R . .
N28 N 0.0180(5) -0.0341(4) 1.2786(3) 0.0344(10) Uani 1 1 d . . .
C29 C 0.4138(6) 0.4571(5) 1.3539(3) 0.0323(11) Uani 1 1 d . . .
H29A H 0.5042 0.5319 1.3541 0.048 Uiso 1 1 calc R . .
H29B H 0.4138 0.4456 1.4149 0.048 Uiso 1 1 calc R . .
H29C H 0.3278 0.4691 1.3261 0.048 Uiso 1 1 calc R . .
C30 C 0.1796(7) 0.3608(6) 0.9857(4) 0.0469(15) Uani 1 1 d . . .
H30A H 0.0847 0.2925 0.9868 0.070 Uiso 1 1 calc R . .
H30B H 0.1960 0.3488 0.9275 0.070 Uiso 1 1 calc R . .
H30C H 0.1786 0.4428 0.9972 0.070 Uiso 1 1 calc R . .
C31 C 0.3388(6) 0.6174(5) 1.1669(5) 0.0443(14) Uani 1 1 d . . .
H31A H 0.3525 0.6031 1.1081 0.066 Uiso 1 1 calc R . .
H31B H 0.4218 0.6202 1.2121 0.066 Uiso 1 1 calc R . .
H31C H 0.3343 0.6982 1.1766 0.066 Uiso 1 1 calc R . .
C32 C 0.0179(6) 0.0913(5) 1.0921(3) 0.0349(12) Uani 1 1 d . . .
H32A H -0.0592 0.0942 1.0452 0.052 Uiso 1 1 calc R . .
H32B H -0.0033 0.0027 1.0940 0.052 Uiso 1 1 calc R . .
H32C H 0.1138 0.1361 1.0800 0.052 Uiso 1 1 calc R . .
S1A S 0.2949(2) -0.04417(15) 1.18874(11) 0.0317(5) Uani 0.800(5) 1 d PD A 1
O1A O 0.2941(4) 0.0755(3) 1.2134(2) 0.0364(9) Uani 1 1 d D . .
O1B O 0.3748(10) -0.0800(8) 1.2607(4) 0.066(2) Uani 0.800(5) 1 d PD A 1
O1C O 0.1581(5) -0.1419(5) 1.1316(4) 0.0559(16) Uani 0.800(5) 1 d PD A 1
C1A C 0.4172(8) -0.0018(7) 1.1148(5) 0.050(2) Uani 0.800(5) 1 d PD A 1
F1A F 0.4309(11) -0.1042(9) 1.0832(7) 0.094(5) Uani 0.800(5) 1 d PD A 1
F1B F 0.3639(12) 0.0414(10) 1.0462(5) 0.083(6) Uani 0.800(5) 1 d PD A 1
F1C F 0.5522(5) 0.0898(5) 1.1586(5) 0.083(2) Uani 0.800(5) 1 d PD A 1
S1A' S 0.3884(9) 0.0001(7) 1.2146(5) 0.040(2) Uiso 0.200(5) 1 d PD A 2
O1B' O 0.324(2) -0.1125(15) 1.2517(14) 0.035(7) Uiso 0.200(5) 1 d PD A 2
O1C' O 0.5438(12) 0.0787(17) 1.2416(13) 0.061(6) Uiso 0.200(5) 1 d PD A 2
C1A' C 0.3477(19) -0.0588(16) 1.0978(9) 0.050(9) Uiso 0.200(5) 1 d PD A 2
F1A' F 0.441(3) -0.107(3) 1.0828(15) 0.053(11) Uiso 0.200(5) 1 d PD A 2
F1B' F 0.362(3) 0.033(2) 1.0488(13) 0.053(15) Uiso 0.200(5) 1 d PD A 2
F1C' F 0.2093(18) -0.1542(17) 1.0653(11) 0.075(7) Uiso 0.200(5) 1 d PD A 2
S2A S 0.08961(17) 0.26220(17) 1.45927(10) 0.0405(6) Uani 0.901(6) 1 d PD A 1
O2A O 0.1098(4) 0.2476(4) 1.3691(2) 0.0391(9) Uani 1 1 d D . .
O2B O 0.0263(8) 0.1428(5) 1.4892(4) 0.086(2) Uani 0.901(6) 1 d PD A 1
O2C O 0.2114(7) 0.3695(7) 1.5200(4) 0.080(3) Uani 0.901(6) 1 d PD A 1
C2A C -0.0587(10) 0.3089(11) 1.4402(6) 0.109(5) Uani 0.901(6) 1 d PDU A 1
F2A F -0.0891(9) 0.3269(10) 1.5184(5) 0.134(4) Uani 0.901(6) 1 d PDU A 1
F2B F -0.0178(12) 0.4185(9) 1.4100(5) 0.153(4) Uani 0.901(6) 1 d PDU A 1
F2C F -0.1816(6) 0.2182(11) 1.3830(5) 0.139(4) Uani 0.901(6) 1 d PDU A 1
S2A' S 0.1038(18) 0.3335(16) 1.4376(11) 0.068(7) Uiso 0.099(6) 1 d PD A 2
O2B' O 0.119(4) 0.4552(18) 1.415(3) 0.18(5) Uiso 0.099(6) 1 d PD A 2
O2C' O 0.185(3) 0.340(4) 1.5274(11) 0.039(15) Uiso 0.099(6) 1 d PD A 2
C2A' C -0.089(2) 0.254(2) 1.4396(15) 0.016(10) Uiso 0.099(6) 1 d PD A 2
F2A' F -0.104(3) 0.276(3) 1.5209(17) 0.026(8) Uiso 0.099(6) 1 d PD A 2
F2B' F -0.146(4) 0.127(2) 1.414(3) 0.13(3) Uiso 0.099(6) 1 d PD A 2
F2C' F -0.170(3) 0.295(5) 1.383(2) 0.082(19) Uiso 0.099(6) 1 d PD A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2A Fe O1A 173.75(15) . . ?
O2A Fe N1 88.50(16) . . ?
O1A Fe N1 95.30(16) . . ?
O2A Fe N28 94.89(16) . . ?
O1A Fe N28 89.17(16) . . ?
N1 Fe N28 101.96(17) . . ?
O2A Fe N21 81.51(15) . . ?
O1A Fe N21 94.80(15) . . ?
N1 Fe N21 169.85(16) . . ?
N28 Fe N21 77.26(16) . . ?
O2A Fe N8 93.54(15) . . ?
O1A Fe N8 82.39(14) . . ?
N1 Fe N8 78.63(16) . . ?
N28 Fe N8 171.56(16) . . ?
N21 Fe N8 103.66(15) . . ?
C6 N1 C2 117.7(5) . . ?
C6 N1 Fe 114.2(3) . . ?
C2 N1 Fe 127.6(4) . . ?
N1 C2 C3 122.5(6) . . ?
C4 C3 C2 119.0(6) . . ?
C3 C4 C5 119.0(5) . . ?
C6 C5 C4 118.7(6) . . ?
N1 C6 C5 123.0(5) . . ?
N1 C6 C7 115.3(4) . . ?
C5 C6 C7 121.5(5) . . ?
N8 C7 C6 112.1(4) . . ?
C9 N8 C7 112.9(4) . . ?
C9 N8 C29 112.6(4) . . ?
C7 N8 C29 107.2(4) . . ?
C9 N8 Fe 108.3(3) . . ?
C7 N8 Fe 101.3(3) . . ?
C29 N8 Fe 114.0(3) . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 N8 119.7(4) . . ?
C14 C9 N8 120.4(4) . . ?
C11 C10 C9 120.1(5) . . ?
C12 C11 C10 120.9(5) . . ?
C11 C12 C13 120.1(5) . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 C30 118.6(5) . . ?
C14 C13 C30 121.2(5) . . ?
C13 C14 C9 118.8(5) . . ?
C13 C14 C15 115.8(5) . . ?
C9 C14 C15 125.0(4) . . ?
C20 C15 C16 119.1(5) . . ?
C20 C15 C14 125.2(5) . . ?
C16 C15 C14 115.4(4) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 C31 117.6(5) . . ?
C15 C16 C31 121.6(5) . . ?
C18 C17 C16 119.0(5) . . ?
C17 C18 C19 121.4(5) . . ?
C18 C19 C20 120.1(5) . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 N21 120.1(4) . . ?
C15 C20 N21 120.3(5) . . ?
C20 N21 C22 112.4(4) . . ?
C20 N21 C32 110.8(4) . . ?
C22 N21 C32 107.7(4) . . ?
C20 N21 Fe 110.7(3) . . ?
C22 N21 Fe 102.0(3) . . ?
C32 N21 Fe 112.9(3) . . ?
N21 C22 C23 111.3(4) . . ?
N28 C23 C24 120.9(5) . . ?
N28 C23 C22 116.8(4) . . ?
C24 C23 C22 122.2(5) . . ?
C23 C24 C25 119.2(6) . . ?
C26 C25 C24 119.8(5) . . ?
C25 C26 C27 118.2(6) . . ?
N28 C27 C26 122.8(6) . . ?
C27 N28 C23 118.9(5) . . ?
C27 N28 Fe 127.1(4) . . ?
C23 N28 Fe 114.0(3) . . ?
O1C S1A O1A 115.1(3) . . ?
O1C S1A O1B 118.0(4) . . ?
O1A S1A O1B 113.6(4) . . ?
O1C S1A C1A 102.9(3) . . ?
O1A S1A C1A 101.3(3) . . ?
O1B S1A C1A 102.9(4) . . ?
S1A O1A S1A' 32.9(3) . . ?
S1A O1A Fe 138.8(2) . . ?
S1A' O1A Fe 142.7(3) . . ?
F1B C1A F1C 107.8(7) . . ?
F1B C1A F1A 108.7(7) . . ?
F1C C1A F1A 108.4(7) . . ?
F1B C1A S1A 111.0(6) . . ?
F1C C1A S1A 110.6(5) . . ?
F1A C1A S1A 110.3(6) . . ?
O1C' S1A' O1B' 120.2(10) . . ?
O1C' S1A' O1A 114.1(8) . . ?
O1B' S1A' O1A 109.5(9) . . ?
O1C' S1A' C1A' 104.4(9) . . ?
O1B' S1A' C1A' 104.6(9) . . ?
O1A S1A' C1A' 101.6(6) . . ?
F1B' C1A' F1C' 107.7(13) . . ?
F1B' C1A' F1A' 107.2(13) . . ?
F1C' C1A' F1A' 106.4(13) . . ?
F1B' C1A' S1A' 112.4(12) . . ?
F1C' C1A' S1A' 112.0(11) . . ?
F1A' C1A' S1A' 110.9(11) . . ?
O2C S2A O2B 118.8(4) . . ?
O2C S2A O2A 113.3(3) . . ?
O2B S2A O2A 113.2(3) . . ?
O2C S2A C2A 103.6(5) . . ?
O2B S2A C2A 103.4(5) . . ?
O2A S2A C2A 102.0(3) . . ?
S2A' O2A S2A 35.5(8) . . ?
S2A' O2A Fe 159.3(7) . . ?
S2A O2A Fe 138.9(3) . . ?
F2B C2A F2C 109.9(10) . . ?
F2B C2A F2A 107.9(9) . . ?
F2C C2A F2A 108.4(8) . . ?
F2B C2A S2A 110.8(7) . . ?
F2C C2A S2A 111.0(7) . . ?
F2A C2A S2A 108.7(7) . . ?
O2A S2A' O2C' 115.1(12) . . ?
O2A S2A' O2B' 115.3(13) . . ?
O2C' S2A' O2B' 115.3(13) . . ?
O2A S2A' C2A' 102.5(9) . . ?
O2C' S2A' C2A' 103.4(11) . . ?
O2B' S2A' C2A' 102.6(11) . . ?
F2A' C2A' F2B' 108.2(14) . . ?
F2A' C2A' F2C' 108.6(14) . . ?
F2B' C2A' F2C' 107.7(14) . . ?
F2A' C2A' S2A' 111.7(12) . . ?
F2B' C2A' S2A' 110.9(13) . . ?
F2C' C2A' S2A' 109.7(13) . . ?
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
Fe O2A 2.116(4) . ?
Fe O1A 2.144(4) . ?
Fe N1 2.151(4) . ?
Fe N28 2.153(4) . ?
Fe N21 2.282(4) . ?
Fe N8 2.295(4) . ?
N1 C6 1.345(7) . ?
N1 C2 1.352(7) . ?
C2 C3 1.380(9) . ?
C3 C4 1.379(10) . ?
C4 C5 1.390(9) . ?
C5 C6 1.374(7) . ?
C6 C7 1.518(7) . ?
C7 N8 1.480(6) . ?
N8 C9 1.473(6) . ?
N8 C29 1.498(6) . ?
C9 C10 1.398(7) . ?
C9 C14 1.413(7) . ?
C10 C11 1.393(8) . ?
C11 C12 1.371(8) . ?
C12 C13 1.398(8) . ?
C13 C14 1.412(7) . ?
C13 C30 1.517(8) . ?
C14 C15 1.504(7) . ?
C15 C20 1.404(7) . ?
C15 C16 1.407(7) . ?
C16 C17 1.394(8) . ?
C16 C31 1.520(7) . ?
C17 C18 1.382(8) . ?
C18 C19 1.384(8) . ?
C19 C20 1.395(8) . ?
C20 N21 1.482(6) . ?
N21 C22 1.487(6) . ?
N21 C32 1.491(6) . ?
C22 C23 1.495(8) . ?
C23 N28 1.353(7) . ?
C23 C24 1.388(8) . ?
C24 C25 1.389(9) . ?
C25 C26 1.371(9) . ?
C26 C27 1.384(8) . ?
C27 N28 1.343(7) . ?
S1A O1C 1.425(5) . ?
S1A O1A 1.432(4) . ?
S1A O1B 1.440(6) . ?
S1A C1A 1.829(7) . ?
O1A S1A' 1.565(7) . ?
C1A F1B 1.327(9) . ?
C1A F1C 1.331(8) . ?
C1A F1A 1.338(9) . ?
S1A' O1C' 1.411(12) . ?
S1A' O1B' 1.430(11) . ?
S1A' C1A' 1.793(13) . ?
C1A' F1B' 1.337(14) . ?
C1A' F1C' 1.339(13) . ?
C1A' F1A' 1.353(13) . ?
S2A O2C 1.424(6) . ?
S2A O2B 1.432(5) . ?
S2A O2A 1.473(4) . ?
S2A C2A 1.805(9) . ?
O2A S2A' 1.444(12) . ?
C2A F2B 1.327(11) . ?
C2A F2C 1.327(10) . ?
C2A F2A 1.346(9) . ?
S2A' O2C' 1.446(13) . ?
S2A' O2B' 1.447(14) . ?
S2A' C2A' 1.809(15) . ?
C2A' F2A' 1.329(14) . ?
C2A' F2B' 1.335(14) . ?
C2A' F2C' 1.339(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347324
