#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/22/4112273.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_4112273
loop_
_publ_author_name
'Sungho Yoon'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Characterization of Carboxylate-Rich Complexes Having the
 {Fe2(μ-OH)2(μ-O2CR)}3+ and {Fe2(μ-O)(μ-O2CR)}3+ Cores of O2-Dependent
 Diiron Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2666
_journal_page_last               2667
_journal_paper_doi               10.1021/ja031603o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52.5 H51 Cl Fe N4 O4'
_chemical_formula_weight         893.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.282(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.306(3)
_cell_length_b                   10.404(3)
_cell_length_c                   39.541(10)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.69
_cell_volume                     4643(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            27629
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+2.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                8349
_reflns_number_total             10422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031603osi20031213_103826.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C52.50 H51 Cl Fe N4 O4'
_cod_database_code               4112273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.9265(3) 0.4188(3) 0.16471(8) 0.0537(8) Uani 1 1 d .
H3A H 0.8489 0.4185 0.1734 0.081 Uiso 1 1 calc R
H4B H 0.9850 0.4081 0.1831 0.081 Uiso 1 1 calc R
H5C H 0.9327 0.3495 0.1489 0.081 Uiso 1 1 calc R
C2 C 0.9464(2) 0.5429(3) 0.14740(7) 0.0408(6) Uani 1 1 d .
C3 C 1.0442(2) 0.6242(3) 0.14886(7) 0.0482(7) Uani 1 1 d .
H6 H 1.1161 0.6104 0.1609 0.058 Uiso 1 1 calc R
C4 C 1.0139(2) 0.7284(3) 0.12909(7) 0.0454(7) Uani 1 1 d .
C5 C 1.0805(3) 0.8480(4) 0.12123(10) 0.0683(10) Uani 1 1 d .
H7A H 1.0338 0.8991 0.1053 0.102 Uiso 1 1 calc R
H8B H 1.1539 0.8253 0.1117 0.102 Uiso 1 1 calc R
H9C H 1.0965 0.8963 0.1417 0.102 Uiso 1 1 calc R
C6 C 0.7200(3) 0.0228(2) 0.14073(7) 0.0419(6) Uani 1 1 d .
H10A H 0.6794 0.0480 0.1603 0.063 Uiso 1 1 calc R
H11B H 0.7969 -0.0102 0.1477 0.063 Uiso 1 1 calc R
H12C H 0.6752 -0.0426 0.1286 0.063 Uiso 1 1 calc R
C7 C 0.7333(2) 0.1361(2) 0.11833(6) 0.0331(5) Uani 1 1 d .
C8 C 0.7863(2) 0.1510(2) 0.08821(7) 0.0380(6) Uani 1 1 d .
H13 H 0.8228 0.0869 0.0761 0.046 Uiso 1 1 calc R
C9 C 0.7752(2) 0.2796(2) 0.07911(6) 0.0348(5) Uani 1 1 d .
C10 C 0.8180(3) 0.3503(3) 0.04948(7) 0.0516(7) Uani 1 1 d .
H14A H 0.7840 0.4348 0.0486 0.077 Uiso 1 1 calc R
H15B H 0.7949 0.3047 0.0291 0.077 Uiso 1 1 calc R
H16C H 0.9028 0.3569 0.0516 0.077 Uiso 1 1 calc R
C100 C 0.5744(2) 0.4900(2) 0.17686(6) 0.0300(5) Uani 1 1 d .
C101 C 0.4991(2) 0.5531(2) 0.20256(6) 0.0293(5) Uani 1 1 d .
C102 C 0.5487(2) 0.6465(2) 0.22445(6) 0.0317(5) Uani 1 1 d .
C103 C 0.4781(2) 0.7055(2) 0.24776(6) 0.0370(6) Uani 1 1 d .
H17 H 0.5102 0.7687 0.2622 0.044 Uiso 1 1 calc R
C104 C 0.3610(2) 0.6705(3) 0.24957(7) 0.0407(6) Uani 1 1 d .
H18 H 0.3149 0.7084 0.2656 0.049 Uiso 1 1 calc R
C105 C 0.3122(2) 0.5793(3) 0.22758(7) 0.0380(6) Uani 1 1 d .
H19 H 0.2328 0.5573 0.2288 0.046 Uiso 1 1 calc R
C106 C 0.3793(2) 0.5195(2) 0.20359(6) 0.0319(5) Uani 1 1 d .
C107 C 0.6755(2) 0.6860(2) 0.22353(6) 0.0319(5) Uani 1 1 d .
C108 C 0.7675(2) 0.6011(3) 0.23113(7) 0.0394(6) Uani 1 1 d .
H20 H 0.7505 0.5156 0.2358 0.047 Uiso 1 1 calc R
C109 C 0.8834(3) 0.6410(3) 0.23190(8) 0.0465(7) Uani 1 1 d .
H21 H 0.9434 0.5819 0.2372 0.056 Uiso 1 1 calc R
C110 C 0.9133(2) 0.7671(3) 0.22502(7) 0.0407(6) Uani 1 1 d .
C111 C 0.8218(2) 0.8514(3) 0.21693(7) 0.0401(6) Uani 1 1 d .
H22 H 0.8393 0.9363 0.2118 0.048 Uiso 1 1 calc R
C112 C 0.7046(2) 0.8127(2) 0.21632(7) 0.0382(6) Uani 1 1 d .
H23 H 0.6447 0.8719 0.2110 0.046 Uiso 1 1 calc R
C113 C 1.0403(3) 0.8119(3) 0.22638(9) 0.0574(8) Uani 1 1 d .
H24A H 1.0441 0.8965 0.2168 0.086 Uiso 1 1 calc R
H25B H 1.0867 0.7537 0.2137 0.086 Uiso 1 1 calc R
H26C H 1.0711 0.8142 0.2495 0.086 Uiso 1 1 calc R
C114 C 0.3198(2) 0.4305(2) 0.17844(6) 0.0327(5) Uani 1 1 d .
C115 C 0.2464(2) 0.3319(3) 0.18847(7) 0.0367(6) Uani 1 1 d .
H27 H 0.2387 0.3165 0.2114 0.044 Uiso 1 1 calc R
C116 C 0.1850(2) 0.2568(3) 0.16477(8) 0.0431(6) Uani 1 1 d .
H28 H 0.1362 0.1917 0.1721 0.052 Uiso 1 1 calc R
C117 C 0.1940(2) 0.2758(3) 0.13031(8) 0.0440(7) Uani 1 1 d .
C118 C 0.2690(2) 0.3723(3) 0.12037(7) 0.0422(6) Uani 1 1 d .
H29 H 0.2780 0.3862 0.0974 0.051 Uiso 1 1 calc R
C119 C 0.3305(2) 0.4482(2) 0.14395(7) 0.0383(6) Uani 1 1 d .
H30 H 0.3801 0.5125 0.1366 0.046 Uiso 1 1 calc R
C120 C 0.1270(3) 0.1943(3) 0.10417(9) 0.0637(9) Uani 1 1 d .
H31A H 0.1721 0.1185 0.0998 0.095 Uiso 1 1 calc R
H32B H 0.1141 0.2425 0.0836 0.095 Uiso 1 1 calc R
H33C H 0.0520 0.1700 0.1125 0.095 Uiso 1 1 calc R
C200 C 0.6314(2) 0.7349(2) 0.06527(6) 0.0297(5) Uani 1 1 d .
C201 C 0.5382(2) 0.7908(2) 0.04049(6) 0.0322(5) Uani 1 1 d .
C202 C 0.4521(2) 0.8738(2) 0.05233(6) 0.0348(5) Uani 1 1 d .
C203 C 0.3693(3) 0.9274(3) 0.02888(7) 0.0447(7) Uani 1 1 d .
H34 H 0.3129 0.9844 0.0363 0.054 Uiso 1 1 calc R
C204 C 0.3697(3) 0.8974(3) -0.00492(7) 0.0501(7) Uani 1 1 d .
H35 H 0.3143 0.9348 -0.0202 0.060 Uiso 1 1 calc R
C205 C 0.4514(3) 0.8126(3) -0.01618(7) 0.0437(7) Uani 1 1 d .
H36 H 0.4492 0.7908 -0.0390 0.052 Uiso 1 1 calc R
C206 C 0.5380(2) 0.7585(2) 0.00600(6) 0.0344(5) Uani 1 1 d .
C207 C 0.4422(2) 0.9027(2) 0.08884(6) 0.0335(5) Uani 1 1 d .
C208 C 0.4309(2) 1.0289(2) 0.10023(7) 0.0404(6) Uani 1 1 d .
H37 H 0.4351 1.0963 0.0849 0.048 Uiso 1 1 calc R
C209 C 0.4137(2) 1.0554(2) 0.13361(7) 0.0415(6) Uani 1 1 d .
H38 H 0.4082 1.1405 0.1406 0.050 Uiso 1 1 calc R
C210 C 0.4042(2) 0.9572(3) 0.15728(7) 0.0374(6) Uani 1 1 d .
C211 C 0.3799(3) 0.9863(3) 0.19340(7) 0.0535(8) Uani 1 1 d .
H39A H 0.3173 0.9318 0.2004 0.080 Uiso 1 1 calc R
H40B H 0.3566 1.0747 0.1953 0.080 Uiso 1 1 calc R
H41C H 0.4502 0.9712 0.2076 0.080 Uiso 1 1 calc R
C212 C 0.4168(2) 0.8319(2) 0.14617(6) 0.0365(6) Uani 1 1 d .
H42 H 0.4124 0.7647 0.1616 0.044 Uiso 1 1 calc R
C213 C 0.4356(2) 0.8049(2) 0.11269(6) 0.0355(6) Uani 1 1 d .
H43 H 0.4440 0.7199 0.1060 0.043 Uiso 1 1 calc R
C214 C 0.6266(2) 0.6699(3) -0.00772(6) 0.0355(6) Uani 1 1 d .
C215 C 0.7478(2) 0.6883(3) -0.00185(7) 0.0423(6) Uani 1 1 d .
H44 H 0.7752 0.7572 0.0114 0.051 Uiso 1 1 calc R
C216 C 0.8285(3) 0.6054(3) -0.01545(7) 0.0471(7) Uani 1 1 d .
H45 H 0.9091 0.6205 -0.0114 0.057 Uiso 1 1 calc R
C217 C 0.7918(3) 0.5004(3) -0.03497(7) 0.0463(7) Uani 1 1 d .
C218 C 0.6705(3) 0.4819(3) -0.04051(7) 0.0474(7) Uani 1 1 d .
H46 H 0.6431 0.4117 -0.0532 0.057 Uiso 1 1 calc R
C219 C 0.5902(3) 0.5652(3) -0.02755(6) 0.0414(6) Uani 1 1 d .
H47 H 0.5096 0.5512 -0.0322 0.050 Uiso 1 1 calc R
C220 C 0.8788(3) 0.4104(4) -0.05030(9) 0.0678(10) Uani 1 1 d .
H48A H 0.8520 0.3234 -0.0481 0.102 Uiso 1 1 calc R
H49B H 0.9552 0.4198 -0.0387 0.102 Uiso 1 1 calc R
H50C H 0.8845 0.4308 -0.0738 0.102 Uiso 1 1 calc R
C1S C -0.0267(19) 0.9473(18) -0.0084(4) 0.218(10) Uani 0.50 1 d P
Cl1S Cl -0.0089(5) 0.9230(3) 0.02934(12) 0.1244(19) Uani 0.50 1 d P
Cl2D Cl 0.0036(6) 0.9704(9) 0.03399(14) 0.234(4) Uani 0.50 1 d P
Fe1 Fe 0.69300(3) 0.53373(3) 0.113031(8) 0.02892(10) Uani 1 1 d .
H1 H 0.858(2) 0.750(3) 0.1038(7) 0.040(8) Uiso 1 1 d .
H2 H 0.657(3) 0.278(3) 0.1446(8) 0.050(9) Uiso 1 1 d .
N1 N 0.86041(18) 0.5943(2) 0.12715(5) 0.0353(5) Uani 1 1 d .
N2 N 0.9043(2) 0.7075(2) 0.11624(6) 0.0381(5) Uani 1 1 d .
N3 N 0.71661(18) 0.34218(19) 0.10256(5) 0.0328(4) Uani 1 1 d .
N4 N 0.69070(19) 0.2516(2) 0.12605(5) 0.0334(5) Uani 1 1 d .
O1 O 0.60266(15) 0.56409(16) 0.15303(4) 0.0358(4) Uani 1 1 d .
O2 O 0.60223(16) 0.37574(17) 0.18039(4) 0.0393(4) Uani 1 1 d .
O3 O 0.61526(15) 0.61687(16) 0.07333(4) 0.0346(4) Uani 1 1 d .
O4 O 0.71383(15) 0.80301(17) 0.07616(5) 0.0390(4) 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'
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
N1 C2 C3 109.3(3) . .
N1 C2 C1 120.1(2) . .
C3 C2 C1 130.6(3) . .
C4 C3 C2 106.6(2) . .
N2 C4 C3 106.6(3) . .
N2 C4 C5 121.7(3) . .
C3 C4 C5 131.7(3) . .
N4 C7 C8 106.2(2) . .
N4 C7 C6 121.8(2) . .
C8 C7 C6 132.1(2) . .
C7 C8 C9 107.2(2) . .
N3 C9 C8 109.3(2) . .
N3 C9 C10 120.1(2) . .
C8 C9 C10 130.6(2) . .
O2 C100 O1 126.4(2) . .
O2 C100 C101 119.4(2) . .
O1 C100 C101 114.2(2) . .
C102 C101 C106 120.6(2) . .
C102 C101 C100 119.8(2) . .
C106 C101 C100 119.6(2) . .
C103 C102 C101 119.4(2) . .
C103 C102 C107 118.8(2) . .
C101 C102 C107 121.9(2) . .
C104 C103 C102 120.4(2) . .
C103 C104 C105 119.9(2) . .
C104 C105 C106 121.5(2) . .
C105 C106 C101 118.2(2) . .
C105 C106 C114 119.3(2) . .
C101 C106 C114 122.4(2) . .
C108 C107 C112 117.7(2) . .
C108 C107 C102 122.0(2) . .
C112 C107 C102 120.3(2) . .
C109 C108 C107 121.1(3) . .
C108 C109 C110 121.6(3) . .
C111 C110 C109 117.4(3) . .
C111 C110 C113 120.8(3) . .
C109 C110 C113 121.9(3) . .
C110 C111 C112 121.5(3) . .
C111 C112 C107 120.6(2) . .
C119 C114 C115 117.7(2) . .
C119 C114 C106 120.8(2) . .
C115 C114 C106 121.4(2) . .
C116 C115 C114 120.6(2) . .
C115 C116 C117 121.7(3) . .
C118 C117 C116 117.5(3) . .
C118 C117 C120 120.3(3) . .
C116 C117 C120 122.1(3) . .
C119 C118 C117 121.1(3) . .
C118 C119 C114 121.3(2) . .
O4 C200 O3 125.5(2) . .
O4 C200 C201 119.4(2) . .
O3 C200 C201 115.1(2) . .
C202 C201 C206 120.6(2) . .
C202 C201 C200 119.5(2) . .
C206 C201 C200 119.9(2) . .
C203 C202 C201 118.5(2) . .
C203 C202 C207 118.7(2) . .
C201 C202 C207 122.8(2) . .
C204 C203 C202 121.1(3) . .
C205 C204 C203 120.2(3) . .
C204 C205 C206 121.2(3) . .
C205 C206 C201 118.4(3) . .
C205 C206 C214 119.0(2) . .
C201 C206 C214 122.6(2) . .
C213 C207 C208 117.3(2) . .
C213 C207 C202 121.4(2) . .
C208 C207 C202 121.1(2) . .
C209 C208 C207 121.3(2) . .
C208 C209 C210 121.2(2) . .
C212 C210 C209 117.6(2) . .
C212 C210 C211 121.3(2) . .
C209 C210 C211 121.1(2) . .
C213 C212 C210 121.3(2) . .
C212 C213 C207 121.1(2) . .
C215 C214 C219 117.3(3) . .
C215 C214 C206 122.1(2) . .
C219 C214 C206 120.5(2) . .
C216 C215 C214 120.9(3) . .
C215 C216 C217 121.6(3) . .
C216 C217 C218 117.2(3) . .
C216 C217 C220 122.1(3) . .
C218 C217 C220 120.7(3) . .
C219 C218 C217 121.4(3) . .
C218 C219 C214 121.5(3) . .
Cl2D C1S C1S 76.4(11) 3_575 3_575
Cl2D C1S Cl1S 144.6(12) 3_575 .
C1S C1S Cl1S 68.4(14) 3_575 .
Cl2D C1S Cl1S 17.8(4) 3_575 3_575
C1S C1S Cl1S 59.1(10) 3_575 3_575
Cl1S C1S Cl1S 127.5(10) . 3_575
Cl2D C1S Cl2D 127.1(10) 3_575 .
C1S C1S Cl2D 50.7(11) 3_575 .
Cl1S C1S Cl2D 18.1(5) . .
Cl1S C1S Cl2D 109.7(9) 3_575 .
Cl2D Cl1S C1S 101.5(12) . .
Cl2D Cl1S C1S 50.0(11) . 3_575
C1S Cl1S C1S 52.5(10) . 3_575
Cl1S Cl2D C1S 112.2(13) . 3_575
Cl1S Cl2D C1S 60.4(10) . .
C1S Cl2D C1S 52.9(10) 3_575 .
O3 Fe1 O1 110.24(8) . .
O3 Fe1 N1 116.72(8) . .
O1 Fe1 N1 104.34(8) . .
O3 Fe1 N3 108.94(8) . .
O1 Fe1 N3 113.52(8) . .
N1 Fe1 N3 103.01(8) . .
C2 N1 N2 105.7(2) . .
C2 N1 Fe1 132.19(19) . .
N2 N1 Fe1 122.06(16) . .
C4 N2 N1 111.7(2) . .
C9 N3 N4 105.6(2) . .
C9 N3 Fe1 133.29(17) . .
N4 N3 Fe1 119.74(15) . .
C7 N4 N3 111.7(2) . .
C100 O1 Fe1 131.75(16) . .
C200 O3 Fe1 123.93(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.484(4) .
C2 N1 1.336(3) .
C2 C3 1.390(4) .
C3 C4 1.369(4) .
C4 N2 1.330(3) .
C4 C5 1.496(4) .
C6 C7 1.488(4) .
C7 N4 1.336(3) .
C7 C8 1.372(4) .
C8 C9 1.390(4) .
C9 N3 1.339(3) .
C9 C10 1.487(4) .
C100 O2 1.236(3) .
C100 O1 1.272(3) .
C100 C101 1.512(3) .
C101 C102 1.397(3) .
C101 C106 1.402(3) .
C102 C103 1.396(3) .
C102 C107 1.494(3) .
C103 C104 1.379(4) .
C104 C105 1.381(4) .
C105 C106 1.395(3) .
C106 C114 1.491(4) .
C107 C108 1.385(3) .
C107 C112 1.392(3) .
C108 C109 1.374(4) .
C109 C110 1.386(4) .
C110 C111 1.380(4) .
C110 C113 1.508(4) .
C111 C112 1.384(4) .
C114 C119 1.388(4) .
C114 C115 1.392(3) .
C115 C116 1.376(4) .
C116 C117 1.387(4) .
C117 C118 1.386(4) .
C117 C120 1.507(4) .
C118 C119 1.379(4) .
C200 O4 1.229(3) .
C200 O3 1.284(3) .
C200 C201 1.513(3) .
C201 C202 1.402(4) .
C201 C206 1.405(3) .
C202 C203 1.395(4) .
C202 C207 1.485(4) .
C203 C204 1.373(4) .
C204 C205 1.370(4) .
C205 C206 1.395(4) .
C206 C214 1.486(4) .
C207 C213 1.392(3) .
C207 C208 1.396(4) .
C208 C209 1.373(4) .
C209 C210 1.394(4) .
C210 C212 1.386(3) .
C210 C211 1.501(4) .
C212 C213 1.382(4) .
C214 C215 1.390(4) .
C214 C219 1.391(4) .
C215 C216 1.386(4) .
C216 C217 1.387(4) .
C217 C218 1.390(4) .
C217 C220 1.510(4) .
C218 C219 1.375(4) .
C1S Cl2D 1.361(15) 3_575
C1S C1S 1.40(3) 3_575
C1S Cl1S 1.518(18) .
C1S Cl1S 1.645(15) 3_575
C1S Cl2D 1.710(18) .
Cl1S Cl2D 0.542(10) .
Cl1S C1S 1.645(15) 3_575
Cl2D C1S 1.361(15) 3_575
Fe1 O3 1.9563(17) .
Fe1 O1 1.9570(17) .
Fe1 N1 2.042(2) .
Fe1 N3 2.056(2) .
N1 N2 1.358(3) .
N3 N4 1.367(3) .
