#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319496.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_4319496
loop_
_publ_author_name
'Lars Westerheide'
'Felizitas K. Müller'
'Roberto Than'
'Bernt Krebs'
'Jens Dietrich'
'Siegfried Schindler'
_publ_contact_author
;
Bernt Krebs
Anorganisch-Chemisches Institut
Westfaelische Wilhelms-Universitaet Muenster
Wilhelm-Klemm-Strasse 8
D-48149 Muenster
Germany
;
_publ_contact_author_email       krebs@.uni-muenster.de
_publ_contact_author_fax         '0049 251 83 383 66'
_publ_contact_author_phone       '0049 251 83 331 31'
_publ_section_title
;
 Syntheses and Structural Characterization of Dinuclear and Tetranuclear
 Iron(III) Complexes with Dinucleating Ligands and Their Reactions with
 Hydrogen Peroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1951
_journal_page_last               1961
_journal_paper_doi               10.1021/ic0009371
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C49 H44 N10 O6 Fe2'
_chemical_formula_sum            'C49 H53 Cl2 Fe2 N10 O18.5'
_chemical_formula_weight         1260.64
_chemical_melting_point          583
_chemical_name_common            '[Fe2(HPTB)(OH)(O2CC6H5)2](ClO4)2*4.5H2O'
_chemical_name_systematic
;
(mu-N,N,N',N'-tetrakis(2-benzimidazolylmethyl)-2-hydroxy-1,3-diaminopropane)
-bis(benzoyloxy-O)-(mu-hydroxo)-di-iron(iii) diperchlorate pentahydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.171(5)
_cell_length_b                   20.686(4)
_cell_length_c                   23.590(5)
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      4.3
_cell_volume                     11307(4)
_computing_cell_refinement       SHELX-PLUS
_computing_data_collection       SHELX-PLUS
_computing_data_reduction        SHELX-PLUS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       phi-rotation
_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  0.1400
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88674
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    'H atoms refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1469
_refine_ls_number_reflns         21527
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          1.645
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+14.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                16501
_reflns_number_total             21527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0009371_2.cif
_cod_data_source_block           '[Fe2(HPTB)(OH)(O2CC6H5)2](ClO4)2*4.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C49 H53 Cl2 Fe2 N10 O18.50'
_cod_database_code               4319496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.11234(3) 0.22192(4) 0.10791(3) 0.03008(17) Uani 1 1 d . . .
Fe2 Fe 0.04007(3) 0.17523(4) -0.00049(3) 0.03156(18) Uani 1 1 d . . .
O1 O 0.03868(16) 0.2332(2) 0.06613(17) 0.0351(9) Uani 1 1 d . . .
O2 O 0.11602(17) 0.1704(2) 0.03711(18) 0.0398(10) Uani 1 1 d . . .
O3 O 0.18504(18) 0.1799(2) 0.13333(18) 0.0385(9) Uani 1 1 d . . .
O4 O 0.17906(18) 0.2498(2) 0.20489(19) 0.0449(11) Uani 1 1 d . . .
O5 O 0.0718(2) 0.1113(2) -0.05615(19) 0.0469(11) Uani 1 1 d . . .
O6 O -0.01420(19) 0.1078(2) -0.0966(2) 0.0455(10) Uani 1 1 d . . .
N1 N 0.0609(2) 0.3074(2) 0.1567(2) 0.0308(10) Uani 1 1 d . . .
N2 N -0.05574(19) 0.2208(2) 0.0032(2) 0.0322(10) Uani 1 1 d . . .
N3 N 0.0736(2) 0.1753(2) 0.1778(2) 0.0366(11) Uani 1 1 d . . .
N4 N 0.0624(2) 0.1865(3) 0.2710(2) 0.0384(11) Uani 1 1 d . . .
H4 H 0.0534 0.2040 0.3034 0.046 Uiso 1 1 calc R . .
N5 N 0.1561(2) 0.3069(3) 0.0899(2) 0.0364(11) Uani 1 1 d . . .
N6 N 0.1944(2) 0.3973(3) 0.1221(3) 0.0498(14) Uani 1 1 d . . .
H6 H 0.1984 0.4326 0.1418 0.060 Uiso 1 1 calc R . .
N7 N -0.0098(2) 0.1041(2) 0.0364(2) 0.0341(11) Uani 1 1 d . . .
N8 N -0.0866(2) 0.0694(3) 0.0826(2) 0.0442(13) Uani 1 1 d . . .
H8 H -0.1212 0.0690 0.0970 0.053 Uiso 1 1 calc R . .
N9 N 0.0351(2) 0.2456(3) -0.0641(2) 0.0398(12) Uani 1 1 d . . .
N10 N -0.0131(3) 0.3015(3) -0.1275(2) 0.0538(15) Uani 1 1 d . . .
H10 H -0.0419 0.3184 -0.1458 0.065 Uiso 1 1 calc R . .
C1 C -0.0097(2) 0.2665(3) 0.0882(2) 0.0332(13) Uani 1 1 d . . .
H1 H -0.0298 0.2387 0.1161 0.040 Uiso 1 1 calc R . .
C2 C 0.0138(2) 0.3255(3) 0.1176(3) 0.0356(13) Uani 1 1 d . . .
H2A H 0.0284 0.3560 0.0892 0.043 Uiso 1 1 calc R . .
H2B H -0.0171 0.3468 0.1388 0.043 Uiso 1 1 calc R . .
C3 C -0.0494(3) 0.2803(3) 0.0392(3) 0.0373(13) Uani 1 1 d . . .
H3A H -0.0873 0.2937 0.0534 0.045 Uiso 1 1 calc R . .
H3B H -0.0336 0.3157 0.0163 0.045 Uiso 1 1 calc R . .
C4 C 0.0377(3) 0.2817(3) 0.2113(2) 0.0410(15) Uani 1 1 d . . .
H4A H 0.0511 0.3087 0.2428 0.049 Uiso 1 1 calc R . .
H4B H -0.0046 0.2830 0.2107 0.049 Uiso 1 1 calc R . .
C5 C 0.0576(2) 0.2143(3) 0.2195(2) 0.0338(12) Uani 1 1 d . . .
C6 C 0.0910(2) 0.1175(3) 0.2038(2) 0.0354(13) Uani 1 1 d . . .
C7 C 0.1130(3) 0.0607(3) 0.1807(3) 0.0477(16) Uani 1 1 d . . .
H7 H 0.1173 0.0556 0.1413 0.057 Uiso 1 1 calc R . .
C8 C 0.1283(4) 0.0117(4) 0.2185(3) 0.0598(19) Uani 1 1 d . . .
H8 H 0.1430 -0.0275 0.2045 0.072 Uiso 1 1 calc R . .
C9 C 0.1221(4) 0.0202(4) 0.2759(4) 0.063(2) Uani 1 1 d . . .
H9 H 0.1327 -0.0139 0.3001 0.075 Uiso 1 1 calc R . .
C10 C 0.1009(3) 0.0769(4) 0.3003(3) 0.0522(17) Uani 1 1 d . . .
H10 H 0.0979 0.0824 0.3398 0.063 Uiso 1 1 calc R . .
C11 C 0.0845(3) 0.1243(3) 0.2627(3) 0.0395(14) Uani 1 1 d . . .
C12 C 0.1008(3) 0.3609(3) 0.1664(3) 0.0428(15) Uani 1 1 d . . .
H12A H 0.1158 0.3590 0.2052 0.051 Uiso 1 1 calc R . .
H12B H 0.0807 0.4022 0.1615 0.051 Uiso 1 1 calc R . .
C13 C 0.1492(3) 0.3561(3) 0.1253(3) 0.0401(14) Uani 1 1 d . . .
C14 C 0.2092(3) 0.3160(3) 0.0621(3) 0.0412(15) Uani 1 1 d . . .
C15 C 0.2365(3) 0.2801(4) 0.0208(3) 0.0513(17) Uani 1 1 d . . .
H15 H 0.2208 0.2410 0.0077 0.062 Uiso 1 1 calc R . .
C16 C 0.2880(3) 0.3041(5) -0.0006(4) 0.069(2) Uani 1 1 d . . .
H16 H 0.3072 0.2819 -0.0298 0.083 Uiso 1 1 calc R . .
C17 C 0.3115(4) 0.3612(5) 0.0212(4) 0.075(3) Uani 1 1 d . . .
H17 H 0.3467 0.3760 0.0063 0.090 Uiso 1 1 calc R . .
C18 C 0.2858(3) 0.3964(4) 0.0630(4) 0.065(2) Uani 1 1 d . . .
H18 H 0.3030 0.4340 0.0777 0.078 Uiso 1 1 calc R . .
C19 C 0.2334(3) 0.3742(4) 0.0826(3) 0.0457(16) Uani 1 1 d . . .
C20 C -0.0964(3) 0.1726(3) 0.0271(3) 0.0398(14) Uani 1 1 d . . .
H20A H -0.1234 0.1586 -0.0024 0.048 Uiso 1 1 calc R . .
H20B H -0.1188 0.1925 0.0578 0.048 Uiso 1 1 calc R . .
C21 C -0.0644(2) 0.1158(3) 0.0495(3) 0.0359(13) Uani 1 1 d . . .
C22 C 0.0037(3) 0.0431(3) 0.0599(3) 0.0392(14) Uani 1 1 d . . .
C23 C 0.0534(3) 0.0066(4) 0.0565(3) 0.0482(16) Uani 1 1 d . . .
H23 H 0.0857 0.0201 0.0355 0.058 Uiso 1 1 calc R . .
C24 C 0.0526(4) -0.0506(4) 0.0859(4) 0.063(2) Uani 1 1 d . . .
H24A H 0.0858 -0.0766 0.0852 0.075 Uiso 1 1 calc R . .
C25 C 0.0042(4) -0.0722(4) 0.1171(4) 0.071(2) Uani 1 1 d . . .
H25 H 0.0059 -0.1122 0.1360 0.085 Uiso 1 1 calc R . .
C26 C -0.0446(4) -0.0362(4) 0.1202(4) 0.068(2) Uani 1 1 d . . .
H26A H -0.0767 -0.0497 0.1415 0.081 Uiso 1 1 calc R . .
C27 C -0.0447(3) 0.0224(3) 0.0898(3) 0.0462(16) Uani 1 1 d . . .
C28 C -0.0700(3) 0.2403(3) -0.0553(2) 0.0391(14) Uani 1 1 d . . .
H28A H -0.0857 0.2033 -0.0763 0.047 Uiso 1 1 calc R . .
H28B H -0.0991 0.2747 -0.0549 0.047 Uiso 1 1 calc R . .
C29 C -0.0170(3) 0.2633(3) -0.0824(3) 0.0422(15) Uani 1 1 d . . .
C30 C 0.0757(3) 0.2735(3) -0.1005(3) 0.0474(17) Uani 1 1 d . . .
C31 C 0.1352(3) 0.2702(4) -0.1006(3) 0.061(2) Uani 1 1 d . . .
H31 H 0.1555 0.2452 -0.0739 0.073 Uiso 1 1 calc R . .
C32 C 0.1634(5) 0.3052(5) -0.1418(5) 0.079(3) Uani 1 1 d . . .
H32 H 0.2039 0.3059 -0.1423 0.095 Uiso 1 1 calc R . .
C33 C 0.1329(5) 0.3398(5) -0.1826(5) 0.085(3) Uani 1 1 d . . .
H33 H 0.1539 0.3614 -0.2110 0.102 Uiso 1 1 calc R . .
C34 C 0.0734(6) 0.3439(4) -0.1833(4) 0.082(3) Uani 1 1 d . . .
H34 H 0.0535 0.3680 -0.2109 0.099 Uiso 1 1 calc R . .
C35 C 0.0448(4) 0.3098(4) -0.1404(3) 0.058(2) Uani 1 1 d . . .
C36 C 0.2017(3) 0.2023(3) 0.1816(3) 0.0373(14) Uani 1 1 d . . .
C37 C 0.2496(3) 0.1670(3) 0.2107(3) 0.0367(13) Uani 1 1 d . . .
C38 C 0.2618(3) 0.1032(3) 0.1979(3) 0.0483(16) Uani 1 1 d . . .
H38 H 0.2390 0.0810 0.1714 0.058 Uiso 1 1 calc R . .
C39 C 0.3074(3) 0.0720(4) 0.2238(3) 0.0584(19) Uani 1 1 d . . .
H39 H 0.3146 0.0283 0.2155 0.070 Uiso 1 1 calc R . .
C40 C 0.3422(3) 0.1042(4) 0.2615(3) 0.061(2) Uani 1 1 d . . .
H40 H 0.3739 0.0832 0.2781 0.073 Uiso 1 1 calc R . .
C41 C 0.3301(3) 0.1668(4) 0.2746(3) 0.0567(19) Uani 1 1 d . . .
H41 H 0.3535 0.1888 0.3009 0.068 Uiso 1 1 calc R . .
C42 C 0.2841(3) 0.1987(4) 0.2501(3) 0.0494(17) Uani 1 1 d . . .
H42 H 0.2761 0.2418 0.2600 0.059 Uiso 1 1 calc R . .
C43 C 0.0361(3) 0.0885(3) -0.0929(3) 0.0359(13) Uani 1 1 d . . .
C44 C 0.0591(3) 0.0374(3) -0.1317(2) 0.0364(13) Uani 1 1 d . . .
C45 C 0.0264(3) 0.0168(3) -0.1770(3) 0.0426(14) Uani 1 1 d . . .
H45 H -0.0108 0.0335 -0.1829 0.051 Uiso 1 1 calc R . .
C46 C 0.0492(4) -0.0293(4) -0.2139(3) 0.058(2) Uani 1 1 d . . .
H46 H 0.0277 -0.0425 -0.2457 0.070 Uiso 1 1 calc R . .
C47 C 0.1026(4) -0.0554(4) -0.2043(3) 0.057(2) Uani 1 1 d . . .
H47 H 0.1172 -0.0865 -0.2295 0.069 Uiso 1 1 calc R . .
C48 C 0.1345(4) -0.0370(4) -0.1590(4) 0.062(2) Uani 1 1 d . . .
H48 H 0.1709 -0.0559 -0.1527 0.075 Uiso 1 1 calc R . .
C49 C 0.1134(3) 0.0105(3) -0.1212(3) 0.0423(14) Uani 1 1 d . . .
H49 H 0.1354 0.0237 -0.0898 0.051 Uiso 1 1 calc R . .
Fe1A Fe 0.02326(3) -0.27664(4) -0.03573(3) 0.03144(18) Uani 1 1 d . . .
Fe2A Fe 0.09906(3) -0.32278(4) 0.07189(3) 0.03098(18) Uani 1 1 d . . .
O1A O 0.09532(16) -0.2615(2) 0.00729(17) 0.0347(9) Uani 1 1 d . . .
O2A O 0.02445(18) -0.3350(2) 0.03058(18) 0.0414(10) Uani 1 1 d . . .
O3A O -0.04675(19) -0.3252(2) -0.06137(17) 0.0435(10) Uani 1 1 d . . .
O4A O -0.0517(2) -0.2541(2) -0.13121(19) 0.0476(11) Uani 1 1 d . . .
O5A O 0.0674(2) -0.3878(2) 0.12507(17) 0.0424(10) Uani 1 1 d . . .
O6A O 0.1305(2) -0.3883(3) 0.1964(2) 0.0624(14) Uani 1 1 d . . .
N1A N 0.0674(2) -0.1842(2) -0.0805(2) 0.0315(10) Uani 1 1 d . . .
N2A N 0.1912(2) -0.2677(3) 0.0678(2) 0.0355(11) Uani 1 1 d . . .
N3A N 0.0705(2) -0.3142(2) -0.1032(2) 0.0370(11) Uani 1 1 d . . .
N4A N 0.1400(2) -0.3068(3) -0.1670(2) 0.0443(12) Uani 1 1 d . . .
H4A H 0.1649 -0.2896 -0.1902 0.053 Uiso 1 1 calc R . .
N5A N -0.0245(2) -0.1972(3) -0.0120(2) 0.0369(11) Uani 1 1 d . . .
N6A N -0.0640(2) -0.1016(3) -0.0296(2) 0.0435(12) Uani 1 1 d . . .
H6A1 H -0.0695 -0.0636 -0.0446 0.052 Uiso 1 1 calc R . .
N7A N 0.1566(2) -0.3886(3) 0.0412(2) 0.0400(12) Uani 1 1 d . . .
N8A N 0.2357(3) -0.4186(3) -0.0048(3) 0.0543(15) Uani 1 1 d . . .
H8A1 H 0.2701 -0.4169 -0.0194 0.065 Uiso 1 1 calc R . .
N9A N 0.1015(2) -0.2583(3) 0.1388(2) 0.0351(11) Uani 1 1 d . . .
N10A N 0.1455(3) -0.2007(3) 0.2045(2) 0.0462(13) Uani 1 1 d . . .
H10A H 0.1732 -0.1816 0.2231 0.055 Uiso 1 1 calc R . .
C1A C 0.1411(3) -0.2227(3) -0.0139(2) 0.0355(13) Uani 1 1 d . . .
H1A H 0.1627 -0.2464 -0.0435 0.043 Uiso 1 1 calc R . .
C2A C 0.1121(2) -0.1633(3) -0.0392(3) 0.0357(13) Uani 1 1 d . . .
H2A1 H 0.0943 -0.1376 -0.0090 0.043 Uiso 1 1 calc R . .
H2A2 H 0.1410 -0.1364 -0.0583 0.043 Uiso 1 1 calc R . .
C3A C 0.1799(3) -0.2081(3) 0.0357(3) 0.0381(13) Uani 1 1 d . . .
H3A1 H 0.2164 -0.1899 0.0221 0.046 Uiso 1 1 calc R . .
H3A2 H 0.1614 -0.1762 0.0605 0.046 Uiso 1 1 calc R . .
C4A C 0.0925(3) -0.2042(3) -0.1353(3) 0.0378(13) Uani 1 1 d . . .
H4C H 0.1290 -0.1814 -0.1417 0.045 Uiso 1 1 calc R . .
H4D H 0.0660 -0.1932 -0.1662 0.045 Uiso 1 1 calc R . .
C5A C 0.1026(3) -0.2752(3) -0.1342(2) 0.0377(13) Uani 1 1 d . . .
C6A C 0.0880(3) -0.3777(3) -0.1179(2) 0.0412(14) Uani 1 1 d . . .
C7A C 0.0667(4) -0.4371(3) -0.1014(3) 0.0513(18) Uani 1 1 d . . .
H7A H 0.0360 -0.4406 -0.0756 0.062 Uiso 1 1 calc R . .
C8A C 0.0923(4) -0.4903(4) -0.1243(3) 0.067(2) Uani 1 1 d . . .
H8A H 0.0796 -0.5316 -0.1134 0.081 Uiso 1 1 calc R . .
C9A C 0.1372(5) -0.4847(4) -0.1637(4) 0.074(3) Uani 1 1 d . . .
H9A H 0.1542 -0.5226 -0.1779 0.089 Uiso 1 1 calc R . .
C10A C 0.1569(4) -0.4270(4) -0.1819(4) 0.066(2) Uani 1 1 d . . .
H10A H 0.1860 -0.4235 -0.2095 0.079 Uiso 1 1 calc R . .
C11A C 0.1315(3) -0.3735(3) -0.1573(3) 0.0478(16) Uani 1 1 d . . .
C12A C 0.0234(3) -0.1335(3) -0.0863(3) 0.0367(13) Uani 1 1 d . . .
H12C H 0.0057 -0.1359 -0.1239 0.044 Uiso 1 1 calc R . .
H12D H 0.0414 -0.0908 -0.0822 0.044 Uiso 1 1 calc R . .
C13A C -0.0210(3) -0.1422(3) -0.0423(3) 0.0360(13) Uani 1 1 d . . .
C14A C -0.0730(3) -0.1900(3) 0.0234(3) 0.0393(14) Uani 1 1 d . . .
C15A C -0.0968(3) -0.2320(4) 0.0621(3) 0.056(2) Uani 1 1 d . . .
H15A H -0.0806 -0.2727 0.0695 0.067 Uiso 1 1 calc R . .
C16A C -0.1472(4) -0.2101(6) 0.0899(3) 0.074(3) Uani 1 1 d . . .
H16A H -0.1652 -0.2366 0.1170 1.000 Uiso 1.0(13) 1 calc R . .
C17A C -0.1707(4) -0.1493(6) 0.0774(4) 0.082(3) Uani 1 1 d . . .
H17A H -0.2035 -0.1357 0.0974 0.098 Uiso 1 1 calc R . .
C18A C -0.1481(3) -0.1093(5) 0.0376(3) 0.063(2) Uani 1 1 d . . .
H18B H -0.1655 -0.0696 0.0283 0.076 Uiso 1 1 calc R . .
C19A C -0.0981(3) -0.1303(4) 0.0115(3) 0.0453(15) Uani 1 1 d . . .
C20A C 0.2353(3) -0.3083(3) 0.0389(3) 0.0438(15) Uani 1 1 d . . .
H20C H 0.2487 -0.2867 0.0043 0.053 Uiso 1 1 calc R . .
H20D H 0.2685 -0.3149 0.0639 0.053 Uiso 1 1 calc R . .
C21A C 0.2090(3) -0.3711(3) 0.0245(3) 0.0423(14) Uani 1 1 d . . .
C22A C 0.1483(3) -0.4520(3) 0.0224(3) 0.0398(14) Uani 1 1 d . . .
C23A C 0.1021(3) -0.4947(3) 0.0291(3) 0.0449(15) Uani 1 1 d . . .
H23A H 0.0686 -0.4830 0.0490 0.054 Uiso 1 1 calc R . .
C24A C 0.1082(3) -0.5551(4) 0.0048(3) 0.0543(17) Uani 1 1 d . . .
H24A H 0.0779 -0.5850 0.0085 0.065 Uiso 1 1 calc R . .
C25A C 0.1578(4) -0.5738(4) -0.0251(3) 0.062(2) Uani 1 1 d . . .
H25A H 0.1599 -0.6156 -0.0405 0.074 Uiso 1 1 calc R . .
C26A C 0.2036(4) -0.5317(4) -0.0323(4) 0.0611(19) Uani 1 1 d . . .
H26A H 0.2367 -0.5435 -0.0529 0.073 Uiso 1 1 calc R . .
C27A C 0.1979(3) -0.4707(4) -0.0072(3) 0.0479(16) Uani 1 1 d . . .
C28A C 0.2062(3) -0.2523(4) 0.1273(3) 0.0451(15) Uani 1 1 d . . .
H28C H 0.2331 -0.2158 0.1287 0.054 Uiso 1 1 calc R . .
H28D H 0.2244 -0.2896 0.1455 0.054 Uiso 1 1 calc R . .
C29A C 0.1516(3) -0.2356(3) 0.1568(3) 0.0376(14) Uani 1 1 d . . .
C30A C 0.0599(3) -0.2377(3) 0.1777(2) 0.0391(14) Uani 1 1 d . . .
C31A C 0.0006(3) -0.2483(3) 0.1799(3) 0.0437(15) Uani 1 1 d . . .
H31A H -0.0184 -0.2734 0.1523 0.052 Uiso 1 1 calc R . .
C32A C -0.0291(3) -0.2205(4) 0.2240(3) 0.0563(18) Uani 1 1 d . . .
H32A H -0.0692 -0.2267 0.2269 0.068 Uiso 1 1 calc R . .
C33A C -0.0010(4) -0.1835(4) 0.2645(3) 0.061(2) Uani 1 1 d . . .
H33A H -0.0231 -0.1657 0.2941 0.073 Uiso 1 1 calc R . .
C34A C 0.0571(4) -0.1715(4) 0.2637(3) 0.0551(19) Uani 1 1 d . . .
H34A H 0.0753 -0.1457 0.2913 0.066 Uiso 1 1 calc R . .
C35A C 0.0878(3) -0.2003(3) 0.2191(3) 0.0407(14) Uani 1 1 d . . .
C36A C -0.0695(3) -0.3043(3) -0.1076(2) 0.0364(13) Uani 1 1 d . . .
C37A C -0.1168(2) -0.3452(3) -0.1317(2) 0.0346(13) Uani 1 1 d . . .
C38A C -0.1505(2) -0.3225(3) -0.1763(3) 0.0392(14) Uani 1 1 d . . .
H38A H -0.1454 -0.2801 -0.1897 0.047 Uiso 1 1 calc R . .
C39A C -0.1915(3) -0.3622(4) -0.2010(3) 0.0479(16) Uani 1 1 d . . .
H39A H -0.2139 -0.3473 -0.2316 0.057 Uiso 1 1 calc R . .
C40A C -0.1990(3) -0.4245(4) -0.1799(3) 0.0523(18) Uani 1 1 d . . .
H40A H -0.2266 -0.4519 -0.1966 0.063 Uiso 1 1 calc R . .
C41A C -0.1671(3) -0.4464(4) -0.1358(3) 0.0511(17) Uani 1 1 d . . .
H41A H -0.1734 -0.4882 -0.1215 0.061 Uiso 1 1 calc R . .
C42A C -0.1251(3) -0.4071(3) -0.1115(3) 0.0415(14) Uani 1 1 d . . .
H42A H -0.1025 -0.4227 -0.0814 0.050 Uiso 1 1 calc R . .
C43A C 0.0858(3) -0.4082(3) 0.1731(3) 0.0427(15) Uani 1 1 d . . .
C44A C 0.0497(3) -0.4579(3) 0.2009(3) 0.0408(14) Uani 1 1 d . . .
C45A C -0.0018(3) -0.4777(4) 0.1768(3) 0.0533(18) Uani 1 1 d . . .
H45A H -0.0144 -0.4589 0.1427 0.064 Uiso 1 1 calc R . .
C46A C -0.0347(3) -0.5249(4) 0.2025(4) 0.063(2) Uani 1 1 d . . .
H46A H -0.0699 -0.5376 0.1861 0.075 Uiso 1 1 calc R . .
C47A C -0.0163(4) -0.5535(4) 0.2523(3) 0.064(2) Uani 1 1 d . . .
H47A H -0.0383 -0.5864 0.2693 0.077 Uiso 1 1 calc R . .
C48A C 0.0330(4) -0.5341(5) 0.2760(4) 0.071(2) Uani 1 1 d . . .
H48A H 0.0449 -0.5528 0.3105 0.085 Uiso 1 1 calc R . .
C49A C 0.0670(4) -0.4872(4) 0.2511(3) 0.061(2) Uani 1 1 d . . .
H49A H 0.1020 -0.4751 0.2681 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.14176(8) -0.24453(14) -0.30435(8) 0.0742(6) Uani 1 1 d . . .
O7 O 0.1908(3) -0.2502(5) -0.2685(3) 0.101(3) Uani 1 1 d . . .
O8 O 0.0956(3) -0.2150(5) -0.2774(4) 0.116(3) Uani 1 1 d . . .
O9 O 0.1559(4) -0.2253(10) -0.3543(4) 0.236(9) Uani 1 1 d . . .
O10 O 0.1167(5) -0.3097(6) -0.3101(7) 0.177(6) Uani 1 1 d . . .
Cl2 Cl 0.27927(8) -0.21013(14) -0.12301(9) 0.0711(6) Uani 1 1 d . . .
O11 O 0.3269(4) -0.2072(6) -0.1564(4) 0.164(5) Uani 1 1 d . . .
O12 O 0.2887(4) -0.2024(7) -0.0692(3) 0.144(4) Uani 1 1 d . . .
O13 O 0.2331(3) -0.1729(5) -0.1419(4) 0.129(4) Uani 1 1 d . . .
O14 O 0.2582(6) -0.2777(7) -0.1181(8) 0.208(7) Uani 1 1 d . . .
Cl3 Cl -0.07017(10) -0.51960(11) 0.02023(9) 0.0712(6) Uani 1 1 d . . .
O15 O -0.0502(4) -0.4542(4) 0.0258(5) 0.119(3) Uani 1 1 d . . .
O16 O -0.0574(4) -0.5449(5) -0.0337(4) 0.134(4) Uani 1 1 d . . .
O17 O -0.0435(5) -0.5580(4) 0.0589(4) 0.155(5) Uani 1 1 d . . .
O18 O -0.1223(5) -0.5310(7) 0.0233(5) 0.191(6) Uani 1 1 d . . .
Cl4 Cl -0.24650(11) 0.05626(12) 0.09073(13) 0.0875(8) Uani 1 1 d . . .
O19 O -0.2202(3) 0.0942(5) 0.0520(4) 0.133(4) Uani 1 1 d . . .
O20 O -0.2513(9) -0.0073(5) 0.0808(6) 0.198(6) Uani 1 1 d . . .
O21 O -0.2920(3) 0.0856(4) 0.1189(3) 0.108(3) Uani 1 1 d . . .
O22 O -0.2003(4) 0.0485(9) 0.1354(6) 0.209(8) Uani 1 1 d . . .
O1W O -0.0962(2) 0.0166(3) -0.0689(3) 0.0757(17) Uani 1 1 d . . .
O2W O 0.2206(3) -0.4839(3) 0.1769(3) 0.087(2) Uani 1 1 d . . .
O3W O 0.2325(3) -0.1191(3) 0.2444(3) 0.0840(19) Uani 1 1 d . . .
O4W O 0.3788(3) -0.3380(3) -0.1861(3) 0.0850(19) Uani 1 1 d . . .
O5W O 0.3145(3) -0.4114(4) 0.1300(4) 0.108(3) Uani 1 1 d . . .
O6W O 0.3372(3) -0.3859(4) -0.0684(4) 0.107(2) Uani 1 1 d . . .
O7W O 0.2039(4) 0.0988(6) -0.0041(5) 0.157(5) Uani 1 1 d . . .
O8W O -0.2143(5) 0.0388(6) -0.0768(6) 0.170(5) Uani 1 1 d . . .
O9W O 0.2588(9) 0.0961(10) -0.1106(8) 0.250(8) Uani 1 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'
Cl Cl 0.1484 0.1585 '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 O1 71.44(17) . . ?
O2 Fe1 O3 89.01(18) . . ?
O1 Fe1 O3 158.40(18) . . ?
O2 Fe1 N5 105.2(2) . . ?
O1 Fe1 N5 102.67(19) . . ?
O3 Fe1 N5 91.02(19) . . ?
O2 Fe1 N3 115.53(19) . . ?
O1 Fe1 N3 94.33(18) . . ?
O3 Fe1 N3 85.73(19) . . ?
N5 Fe1 N3 139.1(2) . . ?
O2 Fe1 N1 144.42(17) . . ?
O1 Fe1 N1 74.17(16) . . ?
O3 Fe1 N1 126.33(17) . . ?
N5 Fe1 N1 73.73(18) . . ?
N3 Fe1 N1 75.67(18) . . ?
O2 Fe2 O1 71.81(16) . . ?
O2 Fe2 O5 86.20(18) . . ?
O1 Fe2 O5 158.01(18) . . ?
O2 Fe2 N7 105.91(19) . . ?
O1 Fe2 N7 95.04(19) . . ?
O5 Fe2 N7 90.68(19) . . ?
O2 Fe2 N9 114.0(2) . . ?
O1 Fe2 N9 98.43(19) . . ?
O5 Fe2 N9 90.6(2) . . ?
N7 Fe2 N9 140.1(2) . . ?
O2 Fe2 N2 145.47(17) . . ?
O1 Fe2 N2 73.71(16) . . ?
O5 Fe2 N2 128.26(18) . . ?
N7 Fe2 N2 75.39(18) . . ?
N9 Fe2 N2 72.76(19) . . ?
C1 O1 Fe2 126.9(3) . . ?
C1 O1 Fe1 123.8(3) . . ?
Fe2 O1 Fe1 108.04(18) . . ?
Fe2 O2 Fe1 108.24(19) . . ?
C36 O3 Fe1 111.3(4) . . ?
C43 O5 Fe2 116.6(4) . . ?
C12 N1 C2 111.9(5) . . ?
C12 N1 C4 111.3(5) . . ?
C2 N1 C4 111.3(5) . . ?
C12 N1 Fe1 108.4(4) . . ?
C2 N1 Fe1 104.5(3) . . ?
C4 N1 Fe1 109.2(4) . . ?
C28 N2 C20 113.4(5) . . ?
C28 N2 C3 109.0(5) . . ?
C20 N2 C3 113.4(5) . . ?
C28 N2 Fe2 106.2(3) . . ?
C20 N2 Fe2 109.6(3) . . ?
C3 N2 Fe2 104.5(3) . . ?
C5 N3 C6 105.9(5) . . ?
C5 N3 Fe1 114.9(4) . . ?
C6 N3 Fe1 127.5(4) . . ?
C5 N4 C11 107.2(5) . . ?
C13 N5 C14 107.3(5) . . ?
C13 N5 Fe1 117.5(4) . . ?
C14 N5 Fe1 129.6(4) . . ?
C13 N6 C19 109.1(6) . . ?
C21 N7 C22 106.4(5) . . ?
C21 N7 Fe2 120.3(4) . . ?
C22 N7 Fe2 132.7(4) . . ?
C21 N8 C27 107.8(5) . . ?
C29 N9 C30 107.2(6) . . ?
C29 N9 Fe2 118.2(4) . . ?
C30 N9 Fe2 133.6(5) . . ?
C29 N10 C35 108.4(6) . . ?
O1 C1 C3 107.1(4) . . ?
O1 C1 C2 106.1(5) . . ?
C3 C1 C2 114.8(5) . . ?
N1 C2 C1 110.4(5) . . ?
N2 C3 C1 109.7(5) . . ?
C5 C4 N1 109.6(5) . . ?
N3 C5 N4 112.7(5) . . ?
N3 C5 C4 124.2(5) . . ?
N4 C5 C4 123.0(5) . . ?
C7 C6 C11 120.8(6) . . ?
C7 C6 N3 130.7(6) . . ?
C11 C6 N3 108.4(5) . . ?
C6 C7 C8 117.1(6) . . ?
C9 C8 C7 120.7(7) . . ?
C8 C9 C10 123.4(7) . . ?
C11 C10 C9 115.5(7) . . ?
C10 C11 N4 131.7(6) . . ?
C10 C11 C6 122.5(6) . . ?
N4 C11 C6 105.7(5) . . ?
N1 C12 C13 109.0(5) . . ?
N5 C13 N6 110.7(6) . . ?
N5 C13 C12 123.6(6) . . ?
N6 C13 C12 125.5(6) . . ?
C15 C14 N5 131.1(6) . . ?
C15 C14 C19 121.3(6) . . ?
N5 C14 C19 107.6(6) . . ?
C14 C15 C16 117.3(8) . . ?
C15 C16 C17 120.1(8) . . ?
C18 C17 C16 123.3(7) . . ?
C17 C18 C19 116.6(8) . . ?
C18 C19 N6 133.4(7) . . ?
C18 C19 C14 121.3(7) . . ?
N6 C19 C14 105.4(5) . . ?
N2 C20 C21 110.4(5) . . ?
N7 C21 N8 111.9(5) . . ?
N7 C21 C20 122.5(5) . . ?
N8 C21 C20 125.5(5) . . ?
C23 C22 C27 122.3(6) . . ?
C23 C22 N7 130.6(6) . . ?
C27 C22 N7 107.1(5) . . ?
C24 C23 C22 115.6(7) . . ?
C23 C24 C25 123.1(7) . . ?
C26 C25 C24 121.0(8) . . ?
C25 C26 C27 116.6(8) . . ?
N8 C27 C22 106.6(5) . . ?
N8 C27 C26 132.0(7) . . ?
C22 C27 C26 121.4(7) . . ?
C29 C28 N2 108.0(5) . . ?
N10 C29 N9 111.2(6) . . ?
N10 C29 C28 126.9(6) . . ?
N9 C29 C28 121.9(6) . . ?
C31 C30 N9 130.7(7) . . ?
C31 C30 C35 122.4(7) . . ?
N9 C30 C35 106.9(7) . . ?
C32 C31 C30 116.6(9) . . ?
C31 C32 C33 121.2(10) . . ?
C34 C33 C32 123.2(9) . . ?
C33 C34 C35 115.6(10) . . ?
N10 C35 C30 106.3(6) . . ?
N10 C35 C34 132.8(9) . . ?
C30 C35 C34 120.9(9) . . ?
O4 C36 O3 123.2(6) . . ?
O4 C36 C37 119.9(6) . . ?
O3 C36 C37 116.8(5) . . ?
C38 C37 C42 118.5(6) . . ?
C38 C37 C36 121.3(6) . . ?
C42 C37 C36 120.2(6) . . ?
C39 C38 C37 120.5(7) . . ?
C40 C39 C38 120.6(7) . . ?
C41 C40 C39 119.3(7) . . ?
C40 C41 C42 121.1(7) . . ?
C41 C42 C37 120.0(7) . . ?
O6 C43 O5 122.3(6) . . ?
O6 C43 C44 121.5(6) . . ?
O5 C43 C44 116.2(5) . . ?
C45 C44 C49 120.6(6) . . ?
C45 C44 C43 119.8(6) . . ?
C49 C44 C43 119.6(6) . . ?
C44 C45 C46 119.1(7) . . ?
C47 C46 C45 120.6(7) . . ?
C48 C47 C46 120.9(7) . . ?
C47 C48 C49 120.2(7) . . ?
C44 C49 C48 118.4(7) . . ?
O2A Fe1A O1A 71.26(16) . . ?
O2A Fe1A O3A 86.79(17) . . ?
O1A Fe1A O3A 156.64(18) . . ?
O2A Fe1A N5A 106.2(2) . . ?
O1A Fe1A N5A 100.84(19) . . ?
O3A Fe1A N5A 92.7(2) . . ?
O2A Fe1A N3A 111.7(2) . . ?
O1A Fe1A N3A 90.43(19) . . ?
O3A Fe1A N3A 90.4(2) . . ?
N5A Fe1A N3A 142.01(19) . . ?
O2A Fe1A N1A 145.58(17) . . ?
O1A Fe1A N1A 75.03(17) . . ?
O3A Fe1A N1A 127.53(17) . . ?
N5A Fe1A N1A 73.37(18) . . ?
N3A Fe1A N1A 74.83(18) . . ?
O5A Fe2A O1A 154.72(17) . . ?
O5A Fe2A O2A 84.41(18) . . ?
O1A Fe2A O2A 70.64(16) . . ?
O5A Fe2A N7A 90.8(2) . . ?
O1A Fe2A N7A 100.50(19) . . ?
O2A Fe2A N7A 108.0(2) . . ?
O5A Fe2A N9A 88.0(2) . . ?
O1A Fe2A N9A 100.15(18) . . ?
O2A Fe2A N9A 118.5(2) . . ?
N7A Fe2A N9A 133.1(2) . . ?
O5A Fe2A N2A 132.21(18) . . ?
O1A Fe2A N2A 72.97(16) . . ?
O2A Fe2A N2A 143.27(17) . . ?
N7A Fe2A N2A 73.9(2) . . ?
N9A Fe2A N2A 72.73(19) . . ?
C1A O1A Fe1A 122.6(3) . . ?
C1A O1A Fe2A 126.8(3) . . ?
Fe1A O1A Fe2A 109.26(18) . . ?
Fe1A O2A Fe2A 108.7(2) . . ?
C36A O3A Fe1A 114.8(4) . . ?
C43A O5A Fe2A 131.3(4) . . ?
C12A N1A C4A 113.1(5) . . ?
C12A N1A C2A 109.7(5) . . ?
C4A N1A C2A 112.3(5) . . ?
C12A N1A Fe1A 108.3(3) . . ?
C4A N1A Fe1A 109.1(3) . . ?
C2A N1A Fe1A 103.8(3) . . ?
C3A N2A C28A 110.4(5) . . ?
C3A N2A C20A 111.1(5) . . ?
C28A N2A C20A 113.3(5) . . ?
C3A N2A Fe2A 104.9(3) . . ?
C28A N2A Fe2A 105.6(4) . . ?
C20A N2A Fe2A 111.0(4) . . ?
C5A N3A C6A 105.7(5) . . ?
C5A N3A Fe1A 119.5(4) . . ?
C6A N3A Fe1A 133.0(4) . . ?
C5A N4A C11A 107.2(5) . . ?
C13A N5A C14A 106.0(5) . . ?
C13A N5A Fe1A 119.8(4) . . ?
C14A N5A Fe1A 132.4(4) . . ?
C13A N6A C19A 108.2(5) . . ?
C21A N7A C22A 106.6(5) . . ?
C21A N7A Fe2A 121.5(4) . . ?
C22A N7A Fe2A 130.5(4) . . ?
C21A N8A C27A 107.2(6) . . ?
C29A N9A C30A 106.7(5) . . ?
C29A N9A Fe2A 119.9(4) . . ?
C30A N9A Fe2A 132.8(4) . . ?
C29A N10A C35A 108.1(5) . . ?
O1A C1A C3A 106.6(4) . . ?
O1A C1A C2A 105.4(5) . . ?
C3A C1A C2A 114.0(5) . . ?
N1A C2A C1A 109.3(5) . . ?
N2A C3A C1A 109.8(5) . . ?
N1A C4A C5A 108.9(5) . . ?
N3A C5A N4A 112.8(6) . . ?
N3A C5A C4A 121.6(5) . . ?
N4A C5A C4A 125.2(6) . . ?
C11A C6A C7A 120.6(6) . . ?
C11A C6A N3A 108.4(5) . . ?
C7A C6A N3A 130.9(6) . . ?
C8A C7A C6A 116.9(8) . . ?
C7A C8A C9A 121.4(8) . . ?
C10A C9A C8A 122.5(7) . . ?
C9A C10A C11A 115.4(8) . . ?
C6A C11A C10A 123.1(7) . . ?
C6A C11A N4A 105.9(5) . . ?
C10A C11A N4A 130.9(7) . . ?
N1A C12A C13A 109.4(5) . . ?
N6A C13A N5A 111.5(5) . . ?
N6A C13A C12A 127.0(6) . . ?
N5A C13A C12A 121.4(5) . . ?
C15A C14A C19A 121.7(6) . . ?
C15A C14A N5A 130.3(7) . . ?
C19A C14A N5A 107.9(5) . . ?
C14A C15A C16A 115.9(8) . . ?
C17A C16A C15A 120.6(8) . . ?
C18A C17A C16A 123.0(8) . . ?
C17A C18A C19A 116.0(8) . . ?
C18A C19A N6A 131.0(7) . . ?
C18A C19A C14A 122.6(7) . . ?
N6A C19A C14A 106.4(5) . . ?
C21A C20A N2A 108.6(5) . . ?
N7A C21A N8A 111.9(6) . . ?
N7A C21A C20A 123.4(6) . . ?
N8A C21A C20A 124.7(6) . . ?
C23A C22A C27A 120.8(6) . . ?
C23A C22A N7A 131.5(6) . . ?
C27A C22A N7A 107.8(6) . . ?
C24A C23A C22A 116.5(7) . . ?
C23A C24A C25A 122.8(7) . . ?
C26A C25A C24A 121.1(7) . . ?
C25A C26A C27A 116.3(7) . . ?
N8A C27A C22A 106.4(6) . . ?
N8A C27A C26A 131.1(7) . . ?
C22A C27A C26A 122.5(7) . . ?
N2A C28A C29A 107.2(5) . . ?
N9A C29A N10A 111.6(6) . . ?
N9A C29A C28A 121.0(5) . . ?
N10A C29A C28A 127.3(6) . . ?
C31A C30A N9A 131.1(6) . . ?
C31A C30A C35A 121.0(6) . . ?
N9A C30A C35A 107.9(6) . . ?
C32A C31A C30A 117.1(6) . . ?
C31A C32A C33A 121.3(7) . . ?
C34A C33A C32A 123.5(7) . . ?
C33A C34A C35A 115.5(7) . . ?
N10A C35A C30A 105.7(6) . . ?
N10A C35A C34A 132.7(6) . . ?
C30A C35A C34A 121.6(6) . . ?
O4A C36A O3A 121.6(6) . . ?
O4A C36A C37A 122.7(5) . . ?
O3A C36A C37A 115.6(5) . . ?
C42A C37A C38A 119.7(6) . . ?
C42A C37A C36A 119.6(5) . . ?
C38A C37A C36A 120.6(6) . . ?
C39A C38A C37A 120.2(7) . . ?
C38A C39A C40A 118.9(6) . . ?
C41A C40A C39A 121.0(6) . . ?
C40A C41A C42A 120.2(7) . . ?
C37A C42A C41A 119.9(6) . . ?
O6A C43A O5A 124.0(6) . . ?
O6A C43A C44A 120.3(6) . . ?
O5A C43A C44A 115.7(6) . . ?
C45A C44A C49A 118.0(6) . . ?
C45A C44A C43A 120.6(6) . . ?
C49A C44A C43A 121.3(6) . . ?
C46A C45A C44A 120.3(7) . . ?
C45A C46A C47A 120.4(8) . . ?
C48A C47A C46A 119.5(8) . . ?
C47A C48A C49A 121.3(8) . . ?
C48A C49A C44A 120.4(8) . . ?
O9 Cl1 O8 118.7(8) . . ?
O9 Cl1 O7 111.5(5) . . ?
O8 Cl1 O7 112.4(5) . . ?
O9 Cl1 O10 107.4(11) . . ?
O8 Cl1 O10 98.1(7) . . ?
O7 Cl1 O10 107.1(6) . . ?
O12 Cl2 O11 115.1(7) . . ?
O12 Cl2 O13 112.0(7) . . ?
O11 Cl2 O13 114.5(5) . . ?
O12 Cl2 O14 95.5(10) . . ?
O11 Cl2 O14 110.8(9) . . ?
O13 Cl2 O14 107.1(8) . . ?
O18 Cl3 O17 107.1(8) . . ?
O18 Cl3 O16 100.9(8) . . ?
O17 Cl3 O16 107.1(7) . . ?
O18 Cl3 O15 119.4(8) . . ?
O17 Cl3 O15 110.0(6) . . ?
O16 Cl3 O15 111.4(6) . . ?
O20 Cl4 O19 119.3(8) . . ?
O20 Cl4 O21 116.8(9) . . ?
O19 Cl4 O21 114.5(5) . . ?
O20 Cl4 O22 94.4(9) . . ?
O19 Cl4 O22 102.4(6) . . ?
O21 Cl4 O22 104.5(7) . . ?
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 1.983(4) . ?
Fe1 O1 1.985(4) . ?
Fe1 O3 1.988(4) . ?
Fe1 N5 2.074(5) . ?
Fe1 N3 2.109(5) . ?
Fe1 N1 2.423(5) . ?
Fe2 O2 1.973(4) . ?
Fe2 O1 1.977(4) . ?
Fe2 O5 2.003(4) . ?
Fe2 N7 2.063(5) . ?
Fe2 N9 2.094(6) . ?
Fe2 N2 2.413(5) . ?
O1 C1 1.415(6) . ?
O3 C36 1.290(8) . ?
O4 C36 1.242(8) . ?
O5 C43 1.289(8) . ?
O6 C43 1.235(7) . ?
N1 C12 1.461(8) . ?
N1 C2 1.477(7) . ?
N1 C4 1.492(8) . ?
N2 C28 1.475(7) . ?
N2 C20 1.483(7) . ?
N2 C3 1.503(8) . ?
N3 C5 1.326(7) . ?
N3 C6 1.405(8) . ?
N4 C5 1.350(8) . ?
N4 C11 1.400(8) . ?
N5 C13 1.327(8) . ?
N5 C14 1.406(8) . ?
N6 C13 1.352(8) . ?
N6 C19 1.383(9) . ?
N7 C21 1.323(7) . ?
N7 C22 1.415(8) . ?
N8 C21 1.339(8) . ?
N8 C27 1.385(9) . ?
N9 C29 1.332(9) . ?
N9 C30 1.399(8) . ?
N10 C29 1.329(9) . ?
N10 C35 1.385(11) . ?
C1 C3 1.505(8) . ?
C1 C2 1.505(8) . ?
C4 C5 1.481(9) . ?
C6 C7 1.391(9) . ?
C6 C11 1.404(8) . ?
C7 C8 1.396(10) . ?
C8 C9 1.374(11) . ?
C9 C10 1.396(11) . ?
C10 C11 1.375(10) . ?
C12 C13 1.484(9) . ?
C14 C15 1.378(10) . ?
C14 C19 1.413(10) . ?
C15 C16 1.389(10) . ?
C16 C17 1.397(14) . ?
C17 C18 1.362(13) . ?
C18 C19 1.378(9) . ?
C20 C21 1.488(9) . ?
C22 C23 1.378(9) . ?
C22 C27 1.394(9) . ?
C23 C24 1.371(11) . ?
C24 C25 1.415(13) . ?
C25 C26 1.356(12) . ?
C26 C27 1.408(10) . ?
C28 C29 1.465(9) . ?
C30 C31 1.382(11) . ?
C30 C35 1.400(12) . ?
C31 C32 1.377(12) . ?
C32 C33 1.390(16) . ?
C33 C34 1.382(16) . ?
C34 C35 1.402(11) . ?
C36 C37 1.494(8) . ?
C37 C38 1.382(9) . ?
C37 C42 1.391(9) . ?
C38 C39 1.379(9) . ?
C39 C40 1.374(11) . ?
C40 C41 1.360(11) . ?
C41 C42 1.381(10) . ?
C43 C44 1.496(9) . ?
C44 C45 1.378(9) . ?
C44 C49 1.399(9) . ?
C45 C46 1.394(10) . ?
C46 C47 1.368(12) . ?
C47 C48 1.354(12) . ?
C48 C49 1.415(10) . ?
Fe1A O2A 1.976(4) . ?
Fe1A O1A 1.979(4) . ?
Fe1A O3A 2.002(4) . ?
Fe1A N5A 2.059(6) . ?
Fe1A N3A 2.082(5) . ?
Fe1A N1A 2.412(5) . ?
Fe2A O5A 1.981(4) . ?
Fe2A O1A 1.984(4) . ?
Fe2A O2A 2.000(4) . ?
Fe2A N7A 2.038(5) . ?
Fe2A N9A 2.068(5) . ?
Fe2A N2A 2.422(5) . ?
O1A C1A 1.421(7) . ?
O3A C36A 1.285(7) . ?
O4A C36A 1.248(7) . ?
O5A C43A 1.282(7) . ?
O6A C43A 1.244(8) . ?
N1A C12A 1.468(7) . ?
N1A C4A 1.477(7) . ?
N1A C2A 1.487(7) . ?
N2A C3A 1.469(8) . ?
N2A C28A 1.481(8) . ?
N2A C20A 1.488(8) . ?
N3A C5A 1.319(8) . ?
N3A C6A 1.419(8) . ?
N4A C5A 1.334(8) . ?
N4A C11A 1.412(9) . ?
N5A C13A 1.346(8) . ?
N5A C14A 1.408(8) . ?
N6A C13A 1.337(8) . ?
N6A C19A 1.386(8) . ?
N7A C21A 1.326(8) . ?
N7A C22A 1.400(8) . ?
N8A C21A 1.351(8) . ?
N8A C27A 1.390(10) . ?
N9A C29A 1.321(8) . ?
N9A C30A 1.396(8) . ?
N10A C29A 1.346(8) . ?
N10A C35A 1.381(9) . ?
C1A C3A 1.506(8) . ?
C1A C2A 1.521(9) . ?
C4A C5A 1.488(9) . ?
C6A C11A 1.375(9) . ?
C6A C7A 1.378(9) . ?
C7A C8A 1.363(11) . ?
C8A C9A 1.398(13) . ?
C9A C10A 1.349(13) . ?
C10A C11A 1.382(10) . ?
C12A C13A 1.472(8) . ?
C14A C15A 1.374(9) . ?
C14A C19A 1.394(10) . ?
C15A C16A 1.414(11) . ?
C16A C17A 1.401(14) . ?
C17A C18A 1.356(13) . ?
C18A C19A 1.381(9) . ?
C20A C21A 1.474(9) . ?
C22A C23A 1.397(10) . ?
C22A C27A 1.398(9) . ?
C23A C24A 1.382(10) . ?
C24A C25A 1.401(11) . ?
C25A C26A 1.383(12) . ?
C26A C27A 1.401(10) . ?
C28A C29A 1.484(9) . ?
C30A C31A 1.394(10) . ?
C30A C35A 1.403(9) . ?
C31A C32A 1.374(10) . ?
C32A C33A 1.386(11) . ?
C33A C34A 1.370(12) . ?
C34A C35A 1.404(10) . ?
C36A C37A 1.498(9) . ?
C37A C42A 1.380(9) . ?
C37A C38A 1.391(9) . ?
C38A C39A 1.384(9) . ?
C39A C40A 1.393(11) . ?
C40A C41A 1.355(10) . ?
C41A C42A 1.390(9) . ?
C43A C44A 1.479(9) . ?
C44A C45A 1.385(9) . ?
C44A C49A 1.388(9) . ?
C45A C46A 1.380(10) . ?
C46A C47A 1.383(12) . ?
C47A C48A 1.334(13) . ?
C48A C49A 1.381(12) . ?
Cl1 O9 1.286(8) . ?
Cl1 O8 1.385(8) . ?
Cl1 O7 1.421(6) . ?
Cl1 O10 1.475(12) . ?
Cl2 O12 1.298(8) . ?
Cl2 O11 1.358(7) . ?
Cl2 O13 1.390(7) . ?
Cl2 O14 1.485(13) . ?
Cl3 O18 1.233(9) . ?
Cl3 O17 1.359(7) . ?
Cl3 O16 1.408(8) . ?
Cl3 O15 1.436(8) . ?
Cl4 O20 1.339(11) . ?
Cl4 O19 1.350(8) . ?
Cl4 O21 1.386(7) . ?
Cl4 O22 1.510(12) . ?
