#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:57:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178926 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/55/4115543.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_4115543
loop_
_publ_author_name
'Dongwhan Lee'
'Stephen J. Lippard'
_publ_section_title
;
 Oxidative N-Dealkylation of a Carboxylate-Bridged Diiron(II) Precursor
 Complex by Reaction with O2 Affords the Elusive {Fe2(μ-OH)2(μ-O2CR)}3+
 Core of Soluble Methane Monooxygenase Hydroxylase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4611
_journal_page_last               4612
_journal_paper_doi               10.1021/ja0100930
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C94 H92 Cl4 Fe2 N4 O8'
_chemical_formula_weight         1659.22
_chemical_name_common            '[Fe2(m-O2CArTol)2(O2CArTol)2(N,N-Me2en)2]'
_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                101.3050(10)
_cell_angle_beta                 108.1300(10)
_cell_angle_gamma                108.1610(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6032(3)
_cell_length_b                   14.0661(2)
_cell_length_c                   15.2839(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2130.68(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      188(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13428
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.818653
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9319
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+1.0049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7514
_reflns_number_total             9319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0100930_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2130.68(8)
_cod_database_code               4115543
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
Fe1 Fe 0.14995(3) 0.49574(2) 0.512308(19) 0.01996(8) Uani 1 1 d .
O1B O 0.12207(14) 0.58782(10) 0.42469(10) 0.0258(3) Uani 1 1 d .
O1A O 0.18110(15) 0.39513(11) 0.41371(10) 0.0291(3) Uani 1 1 d .
O2B O -0.05723(13) 0.61131(11) 0.43278(10) 0.0267(3) Uani 1 1 d .
O2A O -0.01024(15) 0.28830(13) 0.28840(12) 0.0397(4) Uani 1 1 d .
C1 C 0.3205(2) 0.68006(16) 0.69514(15) 0.0314(4) Uani 1 1 d .
H1A H 0.3365 0.7234 0.7590 0.038 Uiso 1 1 calc R
H1B H 0.3614 0.7258 0.6638 0.038 Uiso 1 1 calc R
C1B C 0.4979(3) 1.0027(2) 0.8117(2) 0.0579(8) Uani 1 1 d .
H1BA H 0.5870 1.0391 0.8187 0.087 Uiso 1 1 calc R
H1BB H 0.4950 0.9507 0.8442 0.087 Uiso 1 1 calc R
H1BC H 0.4683 1.0527 0.8400 0.087 Uiso 1 1 calc R
C1A C 0.2124(3) 0.6950(2) 0.1237(2) 0.0590(8) Uani 1 1 d .
H1AA H 0.2500 0.7516 0.1841 0.088 Uiso 1 1 calc R
H1AB H 0.1253 0.6885 0.0861 0.088 Uiso 1 1 calc R
H1AC H 0.2671 0.7098 0.0880 0.088 Uiso 1 1 calc R
C1S C -0.0882(3) 0.0814(2) 0.1012(2) 0.0630(8) Uani 1 1 d D
C2B C 0.4090(2) 0.94898(17) 0.70515(18) 0.0391(5) Uani 1 1 d .
C2 C 0.3786(2) 0.59849(17) 0.70485(15) 0.0325(5) Uani 1 1 d .
H2A H 0.4734 0.6338 0.7427 0.039 Uiso 1 1 calc R
H2B H 0.3403 0.5553 0.7390 0.039 Uiso 1 1 calc R
C2A C 0.2042(2) 0.59261(19) 0.14412(18) 0.0394(5) Uani 1 1 d .
C3A C 0.1518(3) 0.4980(2) 0.06901(18) 0.0449(6) Uani 1 1 d .
H3AA H 0.1197 0.4973 0.0049 0.054 Uiso 1 1 calc R
C3 C 0.4396(2) 0.5870(2) 0.56611(19) 0.0409(5) Uani 1 1 d .
H3A H 0.5301 0.6039 0.6062 0.061 Uiso 1 1 calc R
H3B H 0.4279 0.6510 0.5628 0.061 Uiso 1 1 calc R
H3C H 0.4174 0.5428 0.5018 0.061 Uiso 1 1 calc R
C3B C 0.4573(2) 0.95507(18) 0.63310(19) 0.0406(5) Uani 1 1 d .
H3BA H 0.5472 0.9926 0.6511 0.049 Uiso 1 1 calc R
C4 C 0.3748(2) 0.43455(18) 0.61776(18) 0.0394(5) Uani 1 1 d .
H4A H 0.4650 0.4544 0.6606 0.059 Uiso 1 1 calc R
H4B H 0.3573 0.3899 0.5549 0.059 Uiso 1 1 calc R
H4C H 0.3167 0.3970 0.6439 0.059 Uiso 1 1 calc R
C4A C 0.1464(2) 0.40447(19) 0.08736(16) 0.0382(5) Uani 1 1 d .
H4AA H 0.1101 0.3420 0.0356 0.046 Uiso 1 1 calc R
C4B C 0.3755(2) 0.90686(17) 0.53536(18) 0.0354(5) Uani 1 1 d .
H4BA H 0.4111 0.9121 0.4889 0.043 Uiso 1 1 calc R
C5A C 0.1947(2) 0.40264(16) 0.18282(15) 0.0280(4) Uani 1 1 d .
C5B C 0.2395(2) 0.85026(14) 0.50579(15) 0.0268(4) Uani 1 1 d .
C6B C 0.1911(2) 0.84187(15) 0.57788(15) 0.0288(4) Uani 1 1 d .
H6BA H 0.1016 0.8027 0.5601 0.035 Uiso 1 1 calc R
C6A C 0.2449(2) 0.49758(17) 0.25820(15) 0.0295(4) Uani 1 1 d .
H6AA H 0.2760 0.4985 0.3224 0.035 Uiso 1 1 calc R
C7B C 0.2739(2) 0.89083(17) 0.67567(16) 0.0343(5) Uani 1 1 d .
H7BA H 0.2389 0.8848 0.7224 0.041 Uiso 1 1 calc R
C7A C 0.2492(2) 0.59071(18) 0.23888(17) 0.0349(5) Uani 1 1 d .
H7AA H 0.2828 0.6530 0.2904 0.042 Uiso 1 1 calc R
C8A C 0.20682(19) 0.30621(16) 0.20356(14) 0.0265(4) Uani 1 1 d .
C8B C 0.1494(2) 0.81123(16) 0.40079(15) 0.0267(4) Uani 1 1 d .
C9A C 0.2544(2) 0.24883(17) 0.14803(16) 0.0328(5) Uani 1 1 d .
H9AA H 0.2659 0.2664 0.0949 0.039 Uiso 1 1 calc R
C9B C 0.1563(2) 0.88547(17) 0.35142(17) 0.0342(5) Uani 1 1 d .
H9BA H 0.2201 0.9542 0.3834 0.041 Uiso 1 1 calc R
C10A C 0.2842(2) 0.16667(18) 0.17116(17) 0.0364(5) Uani 1 1 d .
H10A H 0.3119 0.1274 0.1321 0.044 Uiso 1 1 calc R
C10B C 0.0704(3) 0.85879(18) 0.25649(18) 0.0403(5) Uani 1 1 d .
H10B H 0.0759 0.9093 0.2250 0.048 Uiso 1 1 calc R
C11B C -0.0240(2) 0.75648(18) 0.20813(16) 0.0369(5) Uani 1 1 d .
H11A H -0.0817 0.7387 0.1439 0.044 Uiso 1 1 calc R
C11A C 0.2727(2) 0.14318(16) 0.25256(16) 0.0323(5) Uani 1 1 d .
H11B H 0.2980 0.0908 0.2701 0.039 Uiso 1 1 calc R
C12B C -0.0343(2) 0.67927(16) 0.25421(15) 0.0278(4) Uani 1 1 d .
C12A C 0.22365(19) 0.19699(15) 0.30907(15) 0.0267(4) Uani 1 1 d .
C13A C 0.18445(18) 0.27565(15) 0.28124(14) 0.0236(4) Uani 1 1 d .
C13B C 0.05276(19) 0.70739(15) 0.35169(14) 0.0238(4) Uani 1 1 d .
C14B C 0.03835(18) 0.62877(14) 0.40702(13) 0.0219(4) Uani 1 1 d .
C14A C 0.11098(19) 0.32363(15) 0.33140(14) 0.0243(4) Uani 1 1 d .
C15B C -0.1370(2) 0.57021(16) 0.19597(14) 0.0289(4) Uani 1 1 d .
C15A C 0.2220(2) 0.17348(15) 0.39971(16) 0.0282(4) Uani 1 1 d .
C16B C -0.2658(2) 0.55559(19) 0.14003(17) 0.0386(5) Uani 1 1 d .
H16A H -0.2879 0.6138 0.1417 0.046 Uiso 1 1 calc R
C16A C 0.3387(2) 0.18219(16) 0.46958(17) 0.0331(5) Uani 1 1 d .
H16B H 0.4147 0.1975 0.4569 0.040 Uiso 1 1 calc R
C17B C -0.3608(2) 0.4557(2) 0.08223(17) 0.0440(6) Uani 1 1 d .
H17A H -0.4460 0.4480 0.0456 0.053 Uiso 1 1 calc R
C17A C 0.3437(3) 0.16835(18) 0.55798(18) 0.0396(5) Uani 1 1 d .
H17B H 0.4231 0.1754 0.6039 0.048 Uiso 1 1 calc R
C18B C -0.3316(2) 0.36654(19) 0.07775(16) 0.0405(5) Uani 1 1 d .
C18A C 0.2317(3) 0.14405(19) 0.57904(18) 0.0421(6) Uani 1 1 d .
C19B C -0.2033(2) 0.38093(18) 0.13200(16) 0.0356(5) Uani 1 1 d .
H19A H -0.1813 0.3225 0.1292 0.043 Uiso 1 1 calc R
C19A C 0.1143(3) 0.1308(2) 0.5073(2) 0.0458(6) Uani 1 1 d .
H19B H 0.0373 0.1117 0.5186 0.055 Uiso 1 1 calc R
C20B C -0.1067(2) 0.48101(16) 0.19053(15) 0.0290(4) Uani 1 1 d .
H20A H -0.0213 0.4887 0.2263 0.035 Uiso 1 1 calc R
C20A C 0.1088(2) 0.14513(18) 0.41924(18) 0.0374(5) Uani 1 1 d .
H20B H 0.0286 0.1358 0.3727 0.045 Uiso 1 1 calc R
C21B C -0.4380(3) 0.2572(2) 0.0169(2) 0.0604(8) Uani 1 1 d .
H21A H -0.4005 0.2056 0.0218 0.091 Uiso 1 1 calc R
H21B H -0.4735 0.2540 -0.0498 0.091 Uiso 1 1 calc R
H21C H -0.5074 0.2428 0.0402 0.091 Uiso 1 1 calc R
C21A C 0.2375(4) 0.1361(3) 0.6775(2) 0.0623(8) Uani 1 1 d .
H21D H 0.3258 0.1474 0.7178 0.093 Uiso 1 1 calc R
H21E H 0.1773 0.0671 0.6694 0.093 Uiso 1 1 calc R
H21F H 0.2131 0.1888 0.7078 0.093 Uiso 1 1 calc R
N1 N 0.17721(18) 0.62390(15) 0.63622(13) 0.0286(4) Uani 1 1 d .
N2 N 0.35241(16) 0.53051(13) 0.60834(12) 0.0263(3) Uani 1 1 d .
Cl1T Cl -0.1454(3) 0.11660(14) -0.00118(18) 0.0537(7) Uiso 0.473(6) 1 d PD
Cl2U Cl -0.1866(3) -0.04421(19) 0.10558(19) 0.0692(8) Uiso 0.473(6) 1 d PD
Cl1S Cl -0.1100(4) 0.1085(2) -0.0185(2) 0.0554(9) Uiso 0.336(6) 1 d PD
Cl2T Cl -0.2205(4) -0.0319(3) 0.0929(2) 0.0500(9) Uiso 0.336(6) 1 d PD
Cl1U Cl -0.1911(7) 0.1087(4) 0.0145(4) 0.0537(17) Uiso 0.152(4) 1 d PD
Cl2S Cl -0.2509(6) -0.0026(6) 0.0774(5) 0.0640(19) Uiso 0.152(4) 1 d PD
H1 H 0.144(3) 0.596(2) 0.673(2) 0.053(8) Uiso 1 1 d .
H2 H 0.142(3) 0.669(2) 0.626(2) 0.044(7) Uiso 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'
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
O2B Fe1 O1A 98.74(6) 2_566 .
O2B Fe1 O1B 144.20(6) 2_566 .
O1A Fe1 O1B 92.85(5) . .
O2B Fe1 N2 96.88(6) 2_566 .
O1A Fe1 N2 84.70(6) . .
O1B Fe1 N2 117.94(6) . .
O2B Fe1 N1 88.71(7) 2_566 .
O1A Fe1 N1 164.02(6) . .
O1B Fe1 N1 89.17(7) . .
N2 Fe1 N1 80.36(7) . .
O2B Fe1 Fe1 70.76(4) 2_566 2_566
O1A Fe1 Fe1 125.29(4) . 2_566
O1B Fe1 Fe1 74.88(4) . 2_566
N2 Fe1 Fe1 148.26(5) . 2_566
N1 Fe1 Fe1 70.50(5) . 2_566
C14B O1B Fe1 129.64(12) . .
C14A O1A Fe1 136.49(13) . .
C14B O2B Fe1 136.57(12) . 2_566
N1 C1 C2 108.09(17) . .
Cl1U C1S Cl1T 21.4(2) . .
Cl1U C1S Cl2S 72.8(5) . .
Cl1T C1S Cl2S 90.7(4) . .
Cl1U C1S Cl2T 92.0(4) . .
Cl1T C1S Cl2T 107.2(3) . .
Cl2S C1S Cl2T 21.2(2) . .
Cl1U C1S Cl2U 105.9(3) . .
Cl1T C1S Cl2U 118.7(2) . .
Cl2S C1S Cl2U 36.6(3) . .
Cl2T C1S Cl2U 15.33(14) . .
Cl1U C1S Cl1S 38.5(3) . .
Cl1T C1S Cl1S 17.64(11) . .
Cl2S C1S Cl1S 101.6(3) . .
Cl2T C1S Cl1S 113.9(2) . .
Cl2U C1S Cl1S 121.51(19) . .
C3B C2B C7B 117.5(2) . .
C3B C2B C1B 121.9(2) . .
C7B C2B C1B 120.6(3) . .
N2 C2 C1 110.67(17) . .
C3A C2A C7A 117.9(2) . .
C3A C2A C1A 121.2(2) . .
C7A C2A C1A 120.9(2) . .
C4A C3A C2A 121.4(2) . .
C4B C3B C2B 121.8(2) . .
C3A C4A C5A 120.9(2) . .
C3B C4B C5B 120.6(2) . .
C6A C5A C4A 117.6(2) . .
C6A C5A C8A 120.71(18) . .
C4A C5A C8A 121.36(19) . .
C6B C5B C4B 117.8(2) . .
C6B C5B C8B 121.72(18) . .
C4B C5B C8B 120.16(19) . .
C7B C6B C5B 121.2(2) . .
C7A C6A C5A 121.0(2) . .
C6B C7B C2B 121.1(2) . .
C2A C7A C6A 121.2(2) . .
C9A C8A C13A 118.71(19) . .
C9A C8A C5A 117.86(18) . .
C13A C8A C5A 123.17(17) . .
C9B C8B C13B 118.96(19) . .
C9B C8B C5B 117.08(18) . .
C13B C8B C5B 123.78(17) . .
C10A C9A C8A 121.1(2) . .
C10B C9B C8B 121.3(2) . .
C11A C10A C9A 119.72(19) . .
C9B C10B C11B 119.7(2) . .
C10B C11B C12B 121.2(2) . .
C10A C11A C12A 121.1(2) . .
C11B C12B C13B 118.91(19) . .
C11B C12B C15B 117.66(19) . .
C13B C12B C15B 123.42(17) . .
C11A C12A C13A 118.92(19) . .
C11A C12A C15A 118.74(18) . .
C13A C12A C15A 122.24(17) . .
C8A C13A C12A 120.00(17) . .
C8A C13A C14A 119.71(17) . .
C12A C13A C14A 120.21(17) . .
C12B C13B C8B 120.00(17) . .
C12B C13B C14B 120.73(17) . .
C8B C13B C14B 119.16(17) . .
O2B C14B O1B 125.46(17) . .
O2B C14B C13B 115.84(16) . .
O1B C14B C13B 118.69(16) . .
O2A C14A O1A 126.69(18) . .
O2A C14A C13A 116.73(17) . .
O1A C14A C13A 116.58(17) . .
C16B C15B C20B 118.0(2) . .
C16B C15B C12B 119.99(19) . .
C20B C15B C12B 121.90(19) . .
C16A C15A C20A 117.8(2) . .
C16A C15A C12A 119.24(19) . .
C20A C15A C12A 122.93(19) . .
C17B C16B C15B 120.9(2) . .
C17A C16A C15A 121.1(2) . .
C16B C17B C18B 121.3(2) . .
C16A C17A C18A 121.1(2) . .
C19B C18B C17B 118.0(2) . .
C19B C18B C21B 121.3(2) . .
C17B C18B C21B 120.7(2) . .
C19A C18A C17A 117.5(2) . .
C19A C18A C21A 120.8(3) . .
C17A C18A C21A 121.7(3) . .
C18B C19B C20B 121.3(2) . .
C20A C19A C18A 121.7(2) . .
C19B C20B C15B 120.5(2) . .
C19A C20A C15A 120.7(2) . .
C1 N1 Fe1 107.23(12) . .
C2 N2 C3 110.84(17) . .
C2 N2 C4 109.29(17) . .
C3 N2 C4 109.51(18) . .
C2 N2 Fe1 107.50(12) . .
C3 N2 Fe1 106.67(14) . .
C4 N2 Fe1 113.02(13) . .
Cl1S Cl1T Cl1U 160.7(7) . .
Cl1S Cl1T C1S 97.8(4) . .
Cl1U Cl1T C1S 75.1(5) . .
Cl2S Cl2U C1S 69.6(3) . .
Cl1T Cl1S Cl1U 10.1(4) . .
Cl1T Cl1S C1S 64.6(3) . .
Cl1U Cl1S C1S 61.0(3) . .
Cl2S Cl2T C1S 77.4(6) . .
Cl1T Cl1U Cl1S 9.2(4) . .
Cl1T Cl1U C1S 83.5(6) . .
Cl1S Cl1U C1S 80.5(4) . .
Cl1T Cl1U Cl2S 127.6(6) . .
Cl1S Cl1U Cl2S 119.8(4) . .
C1S Cl1U Cl2S 55.4(3) . .
Cl2T Cl2S Cl2U 7.5(4) . .
Cl2T Cl2S C1S 81.4(6) . .
Cl2U Cl2S C1S 73.9(4) . .
Cl2T Cl2S Cl1U 127.2(7) . .
Cl2U Cl2S Cl1U 120.5(4) . .
C1S Cl2S Cl1U 51.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2B 2.0437(13) 2_566
Fe1 O1A 2.0557(14) .
Fe1 O1B 2.0608(13) .
Fe1 N2 2.1838(17) .
Fe1 N1 2.2068(17) .
Fe1 Fe1 3.4245(5) 2_566
O1B C14B 1.263(2) .
O1A C14A 1.270(2) .
O2B C14B 1.259(2) .
O2B Fe1 2.0436(13) 2_566
O2A C14A 1.232(3) .
C1 N1 1.473(3) .
C1 C2 1.510(3) .
C1B C2B 1.508(3) .
C1A C2A 1.513(3) .
C1S Cl1U 1.684(6) .
C1S Cl1T 1.731(4) .
C1S Cl2S 1.763(6) .
C1S Cl2T 1.786(4) .
C1S Cl2U 1.808(4) .
C1S Cl1S 1.899(4) .
C2B C3B 1.388(4) .
C2B C7B 1.394(3) .
C2 N2 1.473(3) .
C2A C3A 1.386(4) .
C2A C7A 1.387(3) .
C3A C4A 1.384(3) .
C3 N2 1.476(3) .
C3B C4B 1.383(3) .
C4 N2 1.477(3) .
C4A C5A 1.399(3) .
C4B C5B 1.399(3) .
C5A C6A 1.394(3) .
C5A C8A 1.490(3) .
C5B C6B 1.392(3) .
C5B C8B 1.491(3) .
C6B C7B 1.386(3) .
C6A C7A 1.388(3) .
C8A C9A 1.406(3) .
C8A C13A 1.409(3) .
C8B C9B 1.400(3) .
C8B C13B 1.407(3) .
C9A C10A 1.383(3) .
C9B C10B 1.375(3) .
C10A C11A 1.383(3) .
C10B C11B 1.383(3) .
C11B C12B 1.400(3) .
C11A C12A 1.400(3) .
C12B C13B 1.407(3) .
C12B C15B 1.494(3) .
C12A C13A 1.411(3) .
C12A C15A 1.490(3) .
C13A C14A 1.527(3) .
C13B C14B 1.518(2) .
C15B C16B 1.397(3) .
C15B C20B 1.399(3) .
C15A C16A 1.391(3) .
C15A C20A 1.393(3) .
C16B C17B 1.383(3) .
C16A C17A 1.389(3) .
C17B C18B 1.393(4) .
C17A C18A 1.391(4) .
C18B C19B 1.387(4) .
C18B C21B 1.515(3) .
C18A C19A 1.387(4) .
C18A C21A 1.513(4) .
C19B C20B 1.392(3) .
C19A C20A 1.384(3) .
Cl1T Cl1S 0.581(3) .
Cl1T Cl1U 0.636(6) .
Cl2U Cl2S 1.121(9) .
Cl1S Cl1U 1.199(8) .
Cl2T Cl2S 0.654(7) .
Cl1U Cl2S 2.046(11) .
