#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317174.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_4317174
loop_
_publ_author_name
'Christopher J. Whiteoak'
'Rafael Torres Martin de Rosales'
'Andrew J. P. White'
'George J. P. Britovsek'
_publ_section_title
;
 Iron(II) Complexes with Tetradentate Bis(aminophenolate) Ligands:
 Synthesis and Characterization, Solution Behavior, and Reactivity with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11106
_journal_page_last               11117
_journal_paper_doi               10.1021/ic1016998
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H40 Cl4 Fe2 N4 O5'
_chemical_formula_sum            'C36 H40 Cl4 Fe2 N4 O5'
_chemical_formula_weight         862.22
_chemical_name_systematic
; 
 ? 
;
_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                103.865(6)
_cell_angle_beta                 93.513(7)
_cell_angle_gamma                115.405(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5427(8)
_cell_length_b                   9.5864(5)
_cell_length_c                   11.8820(9)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.7573
_cell_measurement_theta_min      3.8955
_cell_volume                     936.41(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5010
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         63.02
_diffrn_reflns_theta_min         3.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0530
_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)+(0.0886P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                1985
_reflns_number_total             2861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016998_si_001_3.cif
_cod_data_source_block           '[{Fe(SalanCl)}2(mu-O)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317174
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 0.33160(9) 0.52336(8) 0.45617(6) 0.0388(3) Uani 1 1 d D . .
O O 0.5000 0.5000 0.5000 0.0499(12) Uani 1 2 d S . .
Cl1 Cl -0.1093(11) 0.2105(10) 0.8936(7) 0.078(2) Uani 0.627(5) 1 d PDU A 1
Cl2 Cl 0.6525(6) 0.9638(6) 0.0372(4) 0.0942(17) Uani 0.627(5) 1 d PDU A 1
O1 O 0.2391(10) 0.5874(11) 0.5903(7) 0.045(2) Uani 0.627(5) 1 d PDU A 1
C1 C 0.1609(8) 0.5037(7) 0.6622(5) 0.038(2) Uani 0.627(5) 1 d PGDU A 1
C2 C 0.2018(8) 0.5690(7) 0.7842(5) 0.032(2) Uani 0.627(5) 1 d PGDU A 1
H2A H 0.2867 0.6743 0.8186 0.039 Uiso 0.627(5) 1 calc PR A 1
C3 C 0.1185(9) 0.4802(8) 0.8559(4) 0.035(2) Uani 0.627(5) 1 d PGDU A 1
H3A H 0.1465 0.5248 0.9393 0.042 Uiso 0.627(5) 1 calc PR A 1
C4 C -0.0057(8) 0.3261(7) 0.8056(5) 0.046(3) Uani 0.627(5) 1 d PGDU A 1
C5 C -0.0467(7) 0.2608(6) 0.6835(5) 0.037(2) Uani 0.627(5) 1 d PGDU A 1
H5A H -0.1316 0.1555 0.6491 0.044 Uiso 0.627(5) 1 calc PR A 1
C6 C 0.0367(7) 0.3496(7) 0.6119(4) 0.032(2) Uani 0.627(5) 1 d PGDU A 1
C7 C -0.0085(10) 0.2797(13) 0.4787(6) 0.043(3) Uani 0.627(5) 1 d PDU A 1
H7A H -0.0925 0.1667 0.4587 0.052 Uiso 0.627(5) 1 calc PR A 1
H7B H -0.0525 0.3419 0.4468 0.052 Uiso 0.627(5) 1 calc PR A 1
N8 N 0.1252(9) 0.2817(8) 0.4207(6) 0.040(2) Uani 0.627(5) 1 d PDU A 1
C9 C 0.0633(9) 0.2110(11) 0.2931(6) 0.061(3) Uani 0.627(5) 1 d PDU A 1
H9A H -0.0026 0.0930 0.2762 0.073 Uiso 0.627(5) 1 calc PR A 1
H9B H -0.0060 0.2564 0.2705 0.073 Uiso 0.627(5) 1 calc PR A 1
C10 C 0.1830(11) 0.2382(9) 0.2201(7) 0.052(3) Uani 0.627(5) 1 d PDU A 1
H10A H 0.1332 0.2123 0.1373 0.063 Uiso 0.627(5) 1 calc PR A 1
H10B H 0.2305 0.1650 0.2228 0.063 Uiso 0.627(5) 1 calc PR A 1
N11 N 0.3097(11) 0.4091(8) 0.2604(7) 0.049(4) Uani 0.627(5) 1 d PDU A 1
C12 C 0.2672(8) 0.4980(8) 0.1877(6) 0.044(2) Uani 0.627(5) 1 d PDU A 1
H12A H 0.1646 0.4943 0.2018 0.053 Uiso 0.627(5) 1 calc PR A 1
H12B H 0.2542 0.4426 0.1031 0.053 Uiso 0.627(5) 1 calc PR A 1
C13 C 0.3895(5) 0.6719(4) 0.2151(4) 0.042(2) Uani 0.627(5) 1 d PGDU A 1
C14 C 0.4575(6) 0.7305(5) 0.1254(3) 0.051(2) Uani 0.627(5) 1 d PGDU A 1
H14A H 0.4286 0.6602 0.0472 0.061 Uiso 0.627(5) 1 calc PR A 1
C15 C 0.5676(6) 0.8917(6) 0.1501(4) 0.050(2) Uani 0.627(5) 1 d PGDU A 1
C16 C 0.6099(7) 0.9945(4) 0.2645(5) 0.053(4) Uani 0.627(5) 1 d PGDU A 1
H16A H 0.6852 1.1047 0.2814 0.064 Uiso 0.627(5) 1 calc PR A 1
C17 C 0.5419(7) 0.9359(5) 0.3543(3) 0.060(5) Uani 0.627(5) 1 d PGDU A 1
H17A H 0.5707 1.0061 0.4325 0.072 Uiso 0.627(5) 1 calc PR A 1
C18 C 0.4317(6) 0.7746(6) 0.3296(3) 0.0351(18) Uani 0.627(5) 1 d PGDU A 1
O18 O 0.3633(8) 0.7149(7) 0.4149(5) 0.0426(17) Uani 0.627(5) 1 d PDU A 1
C19 C 0.1847(12) 0.1811(12) 0.4650(9) 0.054(2) Uani 0.627(5) 1 d PDU A 1
H19A H 0.0979 0.0723 0.4511 0.081 Uiso 0.627(5) 1 calc PR A 1
H19B H 0.2272 0.2303 0.5498 0.081 Uiso 0.627(5) 1 calc PR A 1
H19C H 0.2682 0.1744 0.4234 0.081 Uiso 0.627(5) 1 calc PR A 1
C20 C 0.4592(9) 0.4080(10) 0.2304(7) 0.055(2) Uani 0.627(5) 1 d PDU A 1
H20A H 0.4435 0.3574 0.1455 0.083 Uiso 0.627(5) 1 calc PR A 1
H20B H 0.4881 0.3466 0.2741 0.083 Uiso 0.627(5) 1 calc PR A 1
H20C H 0.5439 0.5193 0.2520 0.083 Uiso 0.627(5) 1 calc PR A 1
Cl1' Cl -0.0830(17) 0.2105(11) 0.9012(8) 0.062(3) Uani 0.373(5) 1 d PDU A 2
Cl2' Cl 0.7373(9) 0.9646(11) 0.0616(6) 0.084(2) Uani 0.373(5) 1 d PDU A 2
O1' O 0.2731(16) 0.5885(16) 0.6025(10) 0.019(3) Uiso 0.373(5) 1 d PDU A 2
C1' C 0.1913(14) 0.5020(15) 0.6702(10) 0.033(4) Uiso 0.373(5) 1 d PGDU A 2
C2' C 0.2309(16) 0.5668(15) 0.7923(10) 0.065(6) Uiso 0.373(5) 1 d PGDU A 2
H2'A H 0.3156 0.6721 0.8271 0.078 Uiso 0.373(5) 1 calc PR A 2
C3' C 0.1465(17) 0.4775(17) 0.8633(9) 0.068(6) Uiso 0.373(5) 1 d PGDU A 2
H3'A H 0.1735 0.5218 0.9467 0.082 Uiso 0.373(5) 1 calc PR A 2
C4' C 0.0225(15) 0.3235(15) 0.8123(10) 0.049(5) Uiso 0.373(5) 1 d PGDU A 2
C5' C -0.0171(13) 0.2587(14) 0.6902(11) 0.075(6) Uiso 0.373(5) 1 d PGDU A 2
H5'A H -0.1018 0.1534 0.6553 0.090 Uiso 0.373(5) 1 calc PR A 2
C6' C 0.0673(13) 0.3480(15) 0.6192(9) 0.065(6) Uiso 0.373(5) 1 d PGDU A 2
C7' C 0.024(2) 0.277(3) 0.4836(11) 0.070(6) Uiso 0.373(5) 1 d PDU A 2
H7'A H -0.0672 0.1673 0.4617 0.084 Uiso 0.373(5) 1 calc PR A 2
H7'B H -0.0078 0.3456 0.4489 0.084 Uiso 0.373(5) 1 calc PR A 2
N8' N 0.1589(15) 0.2677(15) 0.4366(10) 0.035(4) Uiso 0.373(5) 1 d PDU A 2
C9' C 0.1208(17) 0.1723(16) 0.3138(10) 0.059(5) Uiso 0.373(5) 1 d PDU A 2
H9'A H 0.1074 0.0630 0.3103 0.071 Uiso 0.373(5) 1 calc PR A 2
H9'B H 0.0187 0.1603 0.2771 0.071 Uiso 0.373(5) 1 calc PR A 2
C10' C 0.2388(17) 0.2412(15) 0.2457(12) 0.049(5) Uiso 0.373(5) 1 d PDU A 2
H10C H 0.1948 0.1820 0.1610 0.059 Uiso 0.373(5) 1 calc PR A 2
H10D H 0.3311 0.2247 0.2675 0.059 Uiso 0.373(5) 1 calc PR A 2
N11' N 0.2924(15) 0.4129(14) 0.2617(11) 0.046(6) Uiso 0.373(5) 1 d PDU A 2
C12' C 0.4505(12) 0.4911(12) 0.2361(11) 0.054(4) Uiso 0.373(5) 1 d PDU A 2
H12C H 0.4505 0.4356 0.1543 0.065 Uiso 0.373(5) 1 calc PR A 2
H12D H 0.5249 0.4786 0.2898 0.065 Uiso 0.373(5) 1 calc PR A 2
C13' C 0.5097(8) 0.6717(8) 0.2496(6) 0.049(3) Uiso 0.373(5) 1 d PGDU A 2
C14' C 0.5860(8) 0.7295(9) 0.1624(6) 0.061(4) Uiso 0.373(5) 1 d PGDU A 2
H14B H 0.6000 0.6582 0.0985 0.073 Uiso 0.373(5) 1 calc PR A 2
C15' C 0.6419(8) 0.8916(10) 0.1687(7) 0.057(5) Uiso 0.373(5) 1 d PGDU A 2
C16' C 0.6215(10) 0.9958(8) 0.2622(8) 0.061(7) Uiso 0.373(5) 1 d PGDU A 2
H16B H 0.6597 1.1066 0.2665 0.074 Uiso 0.373(5) 1 calc PR A 2
C17' C 0.5452(11) 0.9380(9) 0.3494(7) 0.046(6) Uiso 0.373(5) 1 d PGDU A 2
H17B H 0.5312 1.0092 0.4133 0.055 Uiso 0.373(5) 1 calc PR A 2
C18' C 0.4892(8) 0.7759(10) 0.3431(6) 0.040(4) Uiso 0.373(5) 1 d PGDU A 2
O18' O 0.4162(10) 0.7263(13) 0.4295(9) 0.034(3) Uiso 0.373(5) 1 d PDU A 2
C19' C 0.224(2) 0.195(3) 0.5090(14) 0.053(5) Uiso 0.373(5) 1 d PDU A 2
H19D H 0.1453 0.0836 0.4998 0.080 Uiso 0.373(5) 1 calc PR A 2
H19E H 0.2509 0.2583 0.5922 0.080 Uiso 0.373(5) 1 calc PR A 2
H19F H 0.3195 0.1945 0.4828 0.080 Uiso 0.373(5) 1 calc PR A 2
C20' C 0.1780(16) 0.4465(19) 0.2014(15) 0.066(5) Uiso 0.373(5) 1 d PDU A 2
H20D H 0.1610 0.3974 0.1161 0.099 Uiso 0.373(5) 1 calc PR A 2
H20E H 0.2184 0.5636 0.2185 0.099 Uiso 0.373(5) 1 calc PR A 2
H20F H 0.0779 0.4011 0.2290 0.099 Uiso 0.373(5) 1 calc PR 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O Fe O18' 104.3(3) . . ?
O Fe O1' 102.9(4) . . ?
O18' Fe O1' 96.4(5) . . ?
O Fe O18 118.6(2) . . ?
O Fe O1 112.8(3) . . ?
O18 Fe O1 89.9(3) . . ?
O Fe N8 105.9(2) . . ?
O18 Fe N8 133.4(3) . . ?
O1 Fe N8 84.7(3) . . ?
O Fe N11' 99.1(4) . . ?
O18' Fe N11' 87.9(4) . . ?
O1' Fe N11' 155.8(6) . . ?
O Fe N8' 94.6(4) . . ?
O18' Fe N8' 158.5(5) . . ?
O1' Fe N8' 89.1(5) . . ?
N11' Fe N8' 79.0(4) . . ?
O Fe N11 94.5(3) . . ?
O18 Fe N11 86.0(3) . . ?
O1 Fe N11 150.7(4) . . ?
N8 Fe N11 77.3(2) . . ?
Fe O Fe 180.0 . 2_666 ?
C1 O1 Fe 130.4(5) . . ?
O1 C1 C2 121.3(4) . . ?
O1 C1 C6 118.7(4) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 Cl1 119.1(4) . . ?
C3 C4 Cl1 120.9(4) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 119.8(4) . . ?
N8 C7 C6 113.6(5) . . ?
C9 N8 C7 107.2(6) . . ?
C9 N8 C19 110.2(7) . . ?
C7 N8 C19 108.2(6) . . ?
C9 N8 Fe 109.8(4) . . ?
C7 N8 Fe 115.4(5) . . ?
C19 N8 Fe 106.1(6) . . ?
C10 C9 N8 114.7(7) . . ?
C9 C10 N11 111.6(6) . . ?
C10 N11 C20 107.3(7) . . ?
C10 N11 C12 107.0(7) . . ?
C20 N11 C12 107.3(6) . . ?
C10 N11 Fe 111.2(5) . . ?
C20 N11 Fe 112.7(5) . . ?
C12 N11 Fe 111.1(5) . . ?
N11 C12 C13 112.9(5) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C18 C13 C12 120.0(4) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 Cl2 119.6(3) . . ?
C16 C15 Cl2 120.3(3) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
O18 C18 C17 121.2(4) . . ?
O18 C18 C13 118.8(4) . . ?
C17 C18 C13 120.0 . . ?
C18 O18 Fe 131.4(4) . . ?
C1' O1' Fe 130.8(8) . . ?
O1' C1' C2' 119.6(7) . . ?
O1' C1' C6' 120.4(7) . . ?
C2' C1' C6' 120.0 . . ?
C1' C2' C3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' Cl1' 120.1(6) . . ?
C5' C4' Cl1' 119.9(6) . . ?
C6' C5' C4' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C7' 120.2(7) . . ?
C1' C6' C7' 119.8(7) . . ?
N8' C7' C6' 109.9(8) . . ?
C9' N8' C7' 114.0(10) . . ?
C9' N8' C19' 108.6(10) . . ?
C7' N8' C19' 108.0(10) . . ?
C9' N8' Fe 109.6(8) . . ?
C7' N8' Fe 105.2(11) . . ?
C19' N8' Fe 111.3(11) . . ?
C10' C9' N8' 113.9(10) . . ?
C9' C10' N11' 114.4(10) . . ?
C10' N11' C20' 113.3(10) . . ?
C10' N11' C12' 112.0(10) . . ?
C20' N11' C12' 113.4(9) . . ?
C10' N11' Fe 105.0(8) . . ?
C20' N11' Fe 109.8(10) . . ?
C12' N11' Fe 102.3(8) . . ?
N11' C12' C13' 113.5(8) . . ?
C14' C13' C18' 120.0 . . ?
C14' C13' C12' 116.9(5) . . ?
C18' C13' C12' 123.1(5) . . ?
C13' C14' C15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' Cl2' 119.6(5) . . ?
C14' C15' Cl2' 120.4(5) . . ?
C15' C16' C17' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
O18' C18' C17' 117.6(6) . . ?
O18' C18' C13' 122.4(6) . . ?
C17' C18' C13' 120.0 . . ?
C18' O18' Fe 130.8(8) . . ?
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 O 1.7793(8) . ?
Fe O18' 1.875(10) . ?
Fe O1' 1.904(10) . ?
Fe O18 1.918(5) . ?
Fe O1 1.966(6) . ?
Fe N8 2.222(7) . ?
Fe N11' 2.232(13) . ?
Fe N8' 2.234(12) . ?
Fe N11 2.275(8) . ?
O Fe 1.7793(8) 2_666 ?
Cl1 C4 1.744(6) . ?
Cl2 C15 1.741(4) . ?
O1 C1 1.350(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.516(7) . ?
C7 N8 1.482(8) . ?
N8 C9 1.471(8) . ?
N8 C19 1.485(9) . ?
C9 C10 1.448(9) . ?
C10 N11 1.493(8) . ?
N11 C20 1.495(10) . ?
N11 C12 1.498(9) . ?
C12 C13 1.507(7) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 O18 1.349(5) . ?
Cl1' C4' 1.745(8) . ?
Cl2' C15' 1.721(7) . ?
O1' C1' 1.335(9) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C7' 1.544(10) . ?
C7' N8' 1.466(12) . ?
N8' C9' 1.452(11) . ?
N8' C19' 1.488(12) . ?
C9' C10' 1.445(14) . ?
C10' N11' 1.456(12) . ?
N11' C20' 1.458(13) . ?
N11' C12' 1.458(11) . ?
C12' C13' 1.535(9) . ?
C13' C14' 1.3900 . ?
C13' C18' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' O18' 1.343(9) . ?
