#------------------------------------------------------------------------------
#$Date: 2024-11-08 17:59:13 +0200 (Fri, 08 Nov 2024) $
#$Revision: 295836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/03/5000348.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_5000348
loop_
_publ_author_name
'Seddon, Elisa J.'
'Yoo, Jae'
'Folting, Kirsten'
'Huffman, John C.'
'Hendrickson, David N.'
'Christou, George'
_publ_section_title
;
 Dinuclear and hexanuclear iron(III) carboxylate clusters with a
 bis(bipyridine) ligand: supramolecular aggregation of [Fe₂O₂]
 units to give a [Fe₆O₆] ladder structure
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3640
_journal_page_last               3648
_journal_paper_doi               10.1039/b004925p
_journal_year                    2000
_chemical_formula_moiety         'C87 H71 Fe6 N12 O14 3+, 3(Cl 1-), 19(H2 O1 )'
_chemical_formula_sum            'C87 H111 Cl3 Fe6 N12 O33'
_chemical_formula_weight         2294.34
_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_secondary   difmap
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                102.498(7)
_cell_angle_beta                 95.013(8)
_cell_angle_gamma                101.045(8)
_cell_formula_units_Z            2
_cell_length_a                   18.272(3)
_cell_length_b                   20.688(3)
_cell_length_c                   15.284(2)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    105
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      10.98
_cell_volume                     5485.9(14)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22929
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0649
_diffrn_reflns_theta_min         3.03271
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9234
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000032(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.2981
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         11187
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          1.1936
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                11187
_reflns_number_total             19353
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC99001
_cod_original_cell_volume        5486.0(20)
_cod_database_code               5000348
_atom_sites_location_primary     DIRDIF-96
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_disorder_group
_atom_site_disorder_assembly
Fe1 Fe 0.19067(6) 0.13949(6) 0.06163(7) 0.0308(4) Uani 1 0 .
Fe2 Fe 0.32121(6) 0.08635(6) 0.00573(7) 0.0322(4) Uani 1 0 .
Fe3 Fe 0.18282(6) 0.27447(6) 0.26242(7) 0.0301(4) Uani 1 0 .
Fe4 Fe 0.30352(6) 0.19977(5) 0.22808(7) 0.0284(4) Uani 1 0 .
Fe5 Fe 0.18650(7) 0.42119(7) 0.45707(9) 0.0520(5) Uani 1 0 .
Fe6 Fe 0.29228(6) 0.33077(6) 0.43234(7) 0.0301(4) Uani 1 0 .
O7 O 0.2093(3) 0.0603(3) -0.0305(3) 0.0347(19) Uani 1 0 .
O8 O 0.2948(2) 0.1357(2) 0.1108(3) 0.0282(18) Uani 1 0 .
O9 O 0.2078(3) 0.2142(2) 0.1628(3) 0.0314(19) Uani 1 0 .
O10 O 0.2896(3) 0.2752(2) 0.3155(3) 0.0318(19) Uani 1 0 .
O11 O 0.1942(3) 0.3429(3) 0.3757(3) 0.036(2) Uani 1 0 .
O12 O 0.2615(3) 0.3949(3) 0.5364(3) 0.039(2) Uani 1 0 .
O13 O 0.3349(3) 0.0167(3) -0.1133(3) 0.042(2) Uani 1 0 .
O14 O 0.1890(4) 0.5072(4) 0.5634(5) 0.099(4) Uani 1 0 .
N15 N 0.0793(3) 0.1528(3) 0.0253(4) 0.035(2) Uani 1 0 .
C16 C 0.0664(5) 0.1994(4) -0.0204(5) 0.044(3) Uani 1 0 .
C17 C -0.0052(6) 0.2166(5) -0.0267(7) 0.066(4) Uani 1 0 .
C18 C -0.0602(5) 0.1875(5) 0.0196(6) 0.047(4) Uani 1 0 .
C19 C -0.0448(4) 0.1409(4) 0.0645(6) 0.044(3) Uani 1 0 .
C20 C 0.0242(4) 0.1216(4) 0.0638(5) 0.035(3) Uani 1 0 .
C21 C 0.0418(4) 0.0659(4) 0.1018(5) 0.035(3) Uani 1 0 .
C22 C -0.0142(4) 0.0196(5) 0.1230(5) 0.044(3) Uani 1 0 .
C23 C 0.0024(5) -0.0350(4) 0.1532(6) 0.045(3) Uani 1 0 .
C24 C 0.0739(5) -0.0419(4) 0.1608(5) 0.041(3) Uani 1 0 .
C25 C 0.1317(5) 0.0085(4) 0.1406(5) 0.042(3) Uani 1 0 .
N26 N 0.1136(3) 0.0613(3) 0.1107(4) 0.033(2) Uani 1 0 .
C27 C 0.2113(4) 0.0009(4) 0.1522(5) 0.040(3) Uani 1 0 .
C28 C 0.2329(4) -0.0492(4) 0.0731(5) 0.038(3) Uani 1 0 .
N29 N 0.3603(4) 0.0123(3) 0.0725(4) 0.038(3) Uani 1 0 .
C30 C 0.3174(5) -0.0423(4) 0.0896(5) 0.040(3) Uani 1 0 .
C31 C 0.3492(5) -0.0869(4) 0.1271(6) 0.052(4) Uani 1 0 .
C32 C 0.4257(5) -0.0753(5) 0.1493(6) 0.049(4) Uani 1 0 .
C33 C 0.4683(4) -0.0203(5) 0.1327(6) 0.047(4) Uani 1 0 .
C34 C 0.4364(4) 0.0231(4) 0.0946(5) 0.042(3) Uani 1 0 .
C35 C 0.4811(4) 0.0865(4) 0.0733(5) 0.033(3) Uani 1 0 .
C36 C 0.5589(5) 0.1062(5) 0.0965(6) 0.045(3) Uani 1 0 .
C37 C 0.5956(5) 0.1641(5) 0.0782(6) 0.057(4) Uani 1 0 .
C38 C 0.5565(5) 0.2021(5) 0.0320(6) 0.052(4) Uani 1 0 .
C39 C 0.4803(5) 0.1790(5) 0.0120(6) 0.048(4) Uani 1 0 .
N40 N 0.4430(3) 0.1214(3) 0.0320(4) 0.037(3) Uani 1 0 .
O41 O 0.3249(3) 0.1576(3) -0.0676(3) 0.038(2) Uani 1 0 .
C42 C 0.2796(4) 0.1960(4) -0.0731(5) 0.039(3) Uani 1 0 .
O43 O 0.2238(3) 0.1972(3) -0.0278(3) 0.039(2) Uani 1 0 .
C44 C 0.2923(5) 0.2424(4) -0.1338(5) 0.047(3) Uani 1 0 .
C45 C 0.3489(5) 0.2370(5) -0.1868(5) 0.051(4) Uani 1 0 .
C46 C 0.3563(7) 0.2831(7) -0.2468(6) 0.088(5) Uani 1 0 .
C47 C 0.3135(7) 0.3280(6) -0.2517(8) 0.076(5) Uani 1 0 .
C48 C 0.2588(6) 0.3308(5) -0.1973(8) 0.073(5) Uani 1 0 .
C49 C 0.2468(5) 0.2904(5) -0.1363(6) 0.053(4) Uani 1 0 .
N50 N 0.0645(3) 0.2775(3) 0.2369(4) 0.037(3) Uani 1 0 .
C51 C 0.0113(4) 0.2488(4) 0.2801(6) 0.046(3) Uani 1 0 .
C52 C -0.0607(5) 0.2587(5) 0.2772(6) 0.054(4) Uani 1 0 .
C53 C -0.0787(5) 0.2995(5) 0.2254(7) 0.063(4) Uani 1 0 .
C54 C -0.0251(6) 0.3311(5) 0.1800(6) 0.055(4) Uani 1 0 .
C55 C 0.0458(4) 0.3183(4) 0.1891(5) 0.040(3) Uani 1 0 .
C56 C 0.1065(5) 0.3513(4) 0.1467(6) 0.049(3) Uani 1 0 .
C57 C 0.0969(6) 0.3900(5) 0.0819(7) 0.067(5) Uani 1 0 .
C58 C 0.1545(6) 0.4226(6) 0.0482(8) 0.081(6) Uani 1 0 .
C59 C 0.2248(6) 0.4196(5) 0.0834(7) 0.069(5) Uani 1 0 .
C60 C 0.2365(5) 0.3819(4) 0.1466(5) 0.043(3) Uani 1 0 .
N61 N 0.1778(4) 0.3482(3) 0.1769(4) 0.040(3) Uani 1 0 .
C62 C 0.3136(4) 0.3771(4) 0.1799(5) 0.038(3) Uani 1 0 .
C63 C 0.3435(5) 0.3235(4) 0.1158(5) 0.044(3) Uani 1 0 .
N64 N 0.4102(3) 0.2619(3) 0.2034(4) 0.033(2) Uani 1 0 .
C65 C 0.4157(4) 0.3123(4) 0.1595(5) 0.036(3) Uani 1 0 .
C66 C 0.4821(5) 0.3563(4) 0.1606(6) 0.048(4) Uani 1 0 .
C67 C 0.5472(5) 0.3461(5) 0.2072(7) 0.061(4) Uani 1 0 .
C68 C 0.5441(4) 0.2934(5) 0.2463(6) 0.054(4) Uani 1 0 .
C69 C 0.4734(4) 0.2502(4) 0.2445(5) 0.044(3) Uani 1 0 .
C70 C 0.4643(4) 0.1905(4) 0.2837(5) 0.034(3) Uani 1 0 .
C71 C 0.5274(4) 0.1678(4) 0.3137(5) 0.040(3) Uani 1 0 .
C72 C 0.5140(5) 0.1084(5) 0.3445(6) 0.057(4) Uani 1 0 .
C73 C 0.4396(5) 0.0752(4) 0.3472(6) 0.052(4) Uani 1 0 .
C74 C 0.3802(4) 0.1022(4) 0.3170(5) 0.042(3) Uani 1 0 .
N75 N 0.3928(3) 0.1616(3) 0.2872(4) 0.034(3) Uani 1 0 .
O76 O 0.2366(3) 0.1366(2) 0.2911(3) 0.0300(19) Uani 1 0 .
C77 C 0.1731(4) 0.1416(4) 0.3139(5) 0.032(3) Uani 1 0 .
O78 O 0.1418(3) 0.1910(2) 0.3120(3) 0.0307(19) Uani 1 0 .
C79 C 0.1298(4) 0.0855(4) 0.3488(5) 0.039(3) Uani 1 0 .
C80 C 0.1654(4) 0.0368(4) 0.3767(5) 0.042(3) Uani 1 0 .
C81 C 0.1281(5) -0.0146(5) 0.4059(6) 0.049(4) Uani 1 0 .
C82 C 0.0531(6) -0.0214(5) 0.4093(6) 0.060(4) Uani 1 0 .
C83 C 0.0168(5) 0.0264(5) 0.3850(6) 0.054(4) Uani 1 0 .
C84 C 0.0551(4) 0.0800(4) 0.3563(5) 0.038(3) Uani 1 0 .
N85 N 0.1115(6) 0.4599(5) 0.3754(7) 0.091(5) Uani 1 0 .
C86 C 0.1340(8) 0.4943(7) 0.3133(9) 0.099(7) Uani 1 0 .
C87 C 0.0736(12) 0.5169(7) 0.2682(10) 0.129(9) Uani 1 0 .
C88 C 0.0053(14) 0.5061(11) 0.2809(15) 0.162(12) Uani 1 0 .
C89 C -0.0172(10) 0.4714(9) 0.3445(13) 0.151(10) Uani 1 0 .
C90 C 0.0379(8) 0.4477(7) 0.3904(10) 0.099(7) Uani 1 0 .
C91 C 0.0200(6) 0.4086(7) 0.4560(10) 0.093(6) Uani 1 0 .
C92 C -0.0533(11) 0.3932(12) 0.4725(13) 0.138(11) Uani 1 0 .
C93 C -0.0686(8) 0.3593(10) 0.5288(13) 0.149(10) Uani 1 0 .
C94 C -0.0125(6) 0.3279(8) 0.5789(9) 0.132(7) Uani 1 0 .
C95 C 0.0599(5) 0.3480(6) 0.5507(8) 0.080(5) Uani 1 0 .
N96 N 0.0751(4) 0.3847(5) 0.4924(6) 0.069(4) Uani 1 0 .
C97 C 0.1205(5) 0.3130(6) 0.5868(6) 0.066(4) Uani 1 0 .
C98 C 0.1306(5) 0.2552(5) 0.5107(6) 0.055(4) Uani 1 0 .
N99 N 0.2632(4) 0.2500(3) 0.5057(4) 0.041(3) Uani 1 0 .
C100 C 0.1954(5) 0.2242(5) 0.5296(5) 0.049(4) Uani 1 0 .
C101 C 0.1864(6) 0.1692(6) 0.5669(6) 0.064(4) Uani 1 0 .
C102 C 0.2439(9) 0.1384(6) 0.5820(7) 0.087(6) Uani 1 0 .
C103 C 0.3122(6) 0.1651(5) 0.5636(7) 0.066(5) Uani 1 0 .
C104 C 0.3218(5) 0.2191(4) 0.5244(5) 0.046(3) Uani 1 0 .
C105 C 0.3977(4) 0.2566(5) 0.5090(5) 0.043(3) Uani 1 0 .
C106 C 0.4620(5) 0.2323(5) 0.5266(6) 0.057(4) Uani 1 0 .
C107 C 0.5267(6) 0.2675(7) 0.5129(7) 0.079(5) Uani 1 0 .
C108 C 0.5330(5) 0.3279(6) 0.4814(7) 0.068(5) Uani 1 0 .
C109 C 0.4652(5) 0.3473(5) 0.4661(6) 0.053(4) Uani 1 0 .
N110 N 0.3984(3) 0.3112(3) 0.4806(4) 0.033(2) Uani 1 0 .
O111 O 0.3540(3) 0.4154(3) 0.4055(4) 0.047(2) Uani 1 0 .
C112 C 0.3356(7) 0.4668(5) 0.3962(6) 0.066(5) Uani 1 0 .
O113 O 0.2703(4) 0.4833(3) 0.4147(4) 0.069(3) Uani 1 0 .
C114 C 0.3828(9) 0.5189(6) 0.3562(7) 0.091(6) Uani 1 0 .
C115 C 0.4580(9) 0.5090(6) 0.3436(8) 0.101(6) Uani 1 0 .
C116 C 0.5000(10) 0.5498(9) 0.2971(9) 0.135(8) Uani 1 0 .
C117 C 0.4688(19) 0.6027(16) 0.2750(15) 0.193(17) Uani 1 0 .
C118 C 0.4058(16) 0.6037(13) 0.2776(16) 0.198(15) Uani 1 0 .
C119 C 0.3538(10) 0.5696(5) 0.3285(8) 0.120(8) Uani 1 0 .
Cl120 Cl 0.2364(3) -0.1145(3) -0.1586(4) 0.078(2) Uani 0.5 0 .
Cl121 Cl 0.1727(2) 0.0677(3) -0.2275(3) 0.065(2) Uani 0.5 0 .
Cl122 Cl -0.2714(3) 0.2414(3) 0.2959(4) 0.075(2) Uani 0.5 0 .
Cl123 Cl 0.2780(4) 0.5042(3) 0.7278(4) 0.094(3) Uani 0.5 0 .
Cl124 Cl -0.0966(4) 0.1604(3) 0.4673(5) 0.090(3) Uani 0.5 0 .
Cl125 Cl 0.0561(4) 0.3274(4) -0.1818(4) 0.106(3) Uani 0.5 0 .
O126 O 0.3037(4) -0.0750(3) 0.3793(4) 0.0696(19) Uiso 1 0 .
O127 O 0.3220(4) 0.0484(4) -0.2737(5) 0.085(2) Uiso 1 0 .
O128 O 0.1599(5) 0.4564(5) 0.7575(6) 0.112(3) Uiso 1 0 .
O129 O -0.1276(5) 0.0844(4) 0.2698(6) 0.101(3) Uiso 1 0 .
O130 O 0.0912(5) 0.1627(4) -0.2508(6) 0.113(3) Uiso 1 0 .
O131 O 0.7337(6) 0.3401(5) 0.1704(7) 0.128(3) Uiso 1 0 .
O132 O 0.4539(6) 0.1260(5) 0.6877(7) 0.132(3) Uiso 1 0 .
O133 O 0.5515(6) 0.2340(5) -0.1991(7) 0.144(4) Uiso 1 0 .
O134 O 0.4721(6) -0.0674(6) 0.4418(7) 0.153(4) Uiso 1 0 .
O135 O -0.2547(8) 0.3081(7) 0.6296(9) 0.072(4) Uiso 0.5 0 .
O136 O 0.2713(7) 0.6384(7) 0.5389(9) 0.067(4) Uiso 0.5 0 .
O137 O -0.2002(9) 0.2473(8) -0.1036(11) 0.105(5) Uiso 0.5 0 .
O138 O 0.2785(9) 0.6102(8) 0.6204(11) 0.096(5) Uiso 0.5 0 .
O139 O -0.0461(9) 0.1900(8) 0.6949(11) 0.096(5) Uiso 0.5 0 .
O140 O -0.0680(11) 0.3951(10) -0.0734(14) 0.135(7) Uiso 0.5 0 .
O141 O 0.3603(9) 0.5054(8) 0.6352(11) 0.095(5) Uiso 0.5 0 .
O142 O 0.1454(9) 0.4612(8) -0.1594(11) 0.092(5) Uiso 0.5 0 .
O143 O 0.1782(9) -0.1484(8) 0.2411(10) 0.091(5) Uiso 0.5 0 .
O144 O -0.2930(9) 0.0535(8) 0.4167(11) 0.097(5) Uiso 0.5 0 .
O145 O -0.0842(10) 0.4416(9) 0.0397(12) 0.118(6) Uiso 0.5 0 .
O146 O 0.2287(11) -0.2227(9) -0.0561(13) 0.122(6) Uiso 0.5 0 .
O147 O 0.5085(14) 0.4307(12) -0.0304(17) 0.171(9) Uiso 0.5 0 .
O148 O 0.6700(12) 0.4965(10) 0.1906(15) 0.137(7) Uiso 0.5 0 .
O149 O 0.6979(13) 0.1682(12) 0.3219(16) 0.161(8) Uiso 0.5 0 .
O150 O -0.1718(15) 0.1938(13) 0.5984(18) 0.193(10) Uiso 0.5 0 .
O151 O -0.1941(15) 0.1571(14) 0.4101(18) 0.073(8) Uiso 0.25 0 .
O152 O -0.0796(11) 0.3330(10) -0.1566(14) 0.125(6) Uiso 0.5 0 .
O153 O 0.3240(13) -0.2240(12) 0.2723(16) 0.163(9) Uiso 0.5 0 .
O154 O 0.4197(15) 0.4916(13) -0.0275(17) 0.183(10) Uiso 0.5 0 .
O155 O 0.7193(15) 0.2984(15) 0.4488(19) 0.196(11) Uiso 0.5 0 .
H1 H 0.1054 0.2215 -0.0475 0.0565 Uiso 1 0 .
H2 H -0.0152 0.2475 -0.062 0.0746 Uiso 1 0 .
H3 H -0.1071 0.2014 0.0196 0.0592 Uiso 1 0 .
H4 H -0.0819 0.1207 0.0952 0.0573 Uiso 1 0 .
H5 H -0.0649 0.0245 0.118 0.0566 Uiso 1 0 .
H6 H -0.0365 -0.0675 0.1674 0.0574 Uiso 1 0 .
H7 H 0.0865 -0.0799 0.1804 0.0539 Uiso 1 0 .
H8 H 0.2427 0.0437 0.16 0.0536 Uiso 1 0 .
H9 H 0.2187 -0.0155 0.2058 0.0536 Uiso 1 0 .
H10 H 0.2078 -0.0946 0.0706 0.0504 Uiso 1 0 .
H11 H 0.2189 -0.0383 0.0174 0.0504 Uiso 1 0 .
H12 H 0.3177 -0.1258 0.1386 0.0657 Uiso 1 0 .
H13 H 0.4477 -0.1054 0.1773 0.0626 Uiso 1 0 .
H14 H 0.5216 -0.0101 0.1486 0.06 Uiso 1 0 .
H15 H 0.5855 0.0788 0.1244 0.0573 Uiso 1 0 .
H16 H 0.6474 0.1801 0.0983 0.0708 Uiso 1 0 .
H17 H 0.5815 0.2404 0.0155 0.064 Uiso 1 0 .
H18 H 0.4518 0.2044 -0.0155 0.0604 Uiso 1 0 .
H19 H 0.3801 0.2054 -0.1846 0.0632 Uiso 1 0 .
H20 H 0.3952 0.2813 -0.2837 0.0967 Uiso 1 0 .
H21 H 0.3207 0.3565 -0.2909 0.0878 Uiso 1 0 .
H22 H 0.2277 0.3617 -0.2012 0.0862 Uiso 1 0 .
H23 H 0.2097 0.2948 -0.0978 0.0641 Uiso 1 0 .
H24 H 0.0248 0.2192 0.3159 0.0579 Uiso 1 0 .
H25 H -0.096 0.2369 0.3113 0.0662 Uiso 1 0 .
H26 H -0.1285 0.3062 0.2221 0.0784 Uiso 1 0 .
H27 H -0.0374 0.3609 0.1426 0.0692 Uiso 1 0 .
H28 H 0.0464 0.3922 0.0624 0.0791 Uiso 1 0 .
H29 H 0.1465 0.4481 0.0063 0.0926 Uiso 1 0 .
H30 H 0.2668 0.4444 0.0638 0.0805 Uiso 1 0 .
H31 H 0.3464 0.4202 0.1862 0.0493 Uiso 1 0 .
H32 H 0.3134 0.3666 0.2373 0.0493 Uiso 1 0 .
H33 H 0.3069 0.282 0.1013 0.0556 Uiso 1 0 .
H34 H 0.3527 0.338 0.0625 0.0556 Uiso 1 0 .
H35 H 0.4842 0.3915 0.1305 0.0616 Uiso 1 0 .
H36 H 0.594 0.3776 0.2121 0.0732 Uiso 1 0 .
H37 H 0.5892 0.2864 0.2754 0.0674 Uiso 1 0 .
H38 H 0.577 0.1918 0.313 0.053 Uiso 1 0 .
H39 H 0.5547 0.09 0.3631 0.0691 Uiso 1 0 .
H40 H 0.4295 0.0353 0.3697 0.064 Uiso 1 0 .
H41 H 0.33 0.0797 0.3174 0.0545 Uiso 1 0 .
H42 H 0.2181 0.041 0.3736 0.057 Uiso 1 0 .
H43 H 0.1537 -0.0462 0.4253 0.0637 Uiso 1 0 .
H44 H 0.0251 -0.0594 0.4292 0.0728 Uiso 1 0 .
H45 H -0.0349 0.023 0.3907 0.0669 Uiso 1 0 .
H46 H 0.0292 0.1129 0.3402 0.05 Uiso 1 0 .
H47 H 0.1869 0.5027 0.3 0.118 Uiso 1 0 .
H48 H 0.0922 0.5427 0.2205 0.1441 Uiso 1 0 .
H49 H -0.0248 0.526 0.2452 0.1764 Uiso 1 0 .
H50 H -0.0693 0.4635 0.3564 0.168 Uiso 1 0 .
H51 H -0.0903 0.4093 0.4373 0.1572 Uiso 1 0 .
H52 H -0.1181 0.3538 0.5407 0.17 Uiso 1 0 .
H53 H -0.024 0.3009 0.6207 0.1549 Uiso 1 0 .
H54 H 0.1669 0.3435 0.6081 0.0788 Uiso 1 0 .
H55 H 0.1032 0.2936 0.6356 0.0788 Uiso 1 0 .
H56 H 0.0858 0.2207 0.4986 0.0671 Uiso 1 0 .
H57 H 0.1369 0.2732 0.4593 0.0671 Uiso 1 0 .
H58 H 0.1383 0.1512 0.5821 0.0768 Uiso 1 0 .
H59 H 0.2368 0.0992 0.6058 0.1011 Uiso 1 0 .
H60 H 0.355 0.147 0.5783 0.0779 Uiso 1 0 .
H61 H 0.4595 0.1919 0.5464 0.0686 Uiso 1 0 .
H62 H 0.5702 0.2511 0.526 0.0895 Uiso 1 0 .
H63 H 0.5798 0.3524 0.4733 0.0824 Uiso 1 0 .
H64 H 0.4651 0.3869 0.4458 0.0661 Uiso 1 0 .
H65 H 0.4784 0.4743 0.3647 0.1098 Uiso 1 0 .
H66 H 0.5479 0.5419 0.2839 0.1498 Uiso 1 0 .
H67 H 0.5001 0.639 0.2633 0.2188 Uiso 1 0 .
H68 H 0.3854 0.6311 0.2437 0.2149 Uiso 1 0 .
H69 H 0.3083 0.5802 0.3426 0.1327 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.301 0.845 'International Tables Vol. IV (1974) Table 2.2B'
Cl Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 Fe1 O7 43.18(13) . . . no
Fe2 Fe1 O8 38.96(13) . . . no
Fe2 Fe1 O9 117.54(14) . . . no
Fe2 Fe1 O43 79.42(14) . . . no
Fe2 Fe1 N15 148.36(17) . . . no
Fe2 Fe1 N26 109.25(16) . . . no
O7 Fe1 O8 79.00(19) . . . no
O7 Fe1 O9 160.26(19) . . . no
O7 Fe1 O43 86.1(2) . . . no
O7 Fe1 N15 108.3(2) . . . no
O7 Fe1 N26 85.5(2) . . . no
O8 Fe1 O9 81.31(19) . . . no
O8 Fe1 O43 95.90(19) . . . no
O8 Fe1 N15 172.6(2) . . . no
O8 Fe1 N26 105.2(2) . . . no
O9 Fe1 O43 94.7(2) . . . no
O9 Fe1 N15 91.4(2) . . . no
O9 Fe1 N26 101.0(2) . . . no
O43 Fe1 N15 86.1(2) . . . no
O43 Fe1 N26 155.3(2) . . . no
N15 Fe1 N26 74.6(2) . . . no
Fe1 Fe2 O7 43.50(14) . . . no
Fe1 Fe2 O8 42.63(14) . . . no
Fe1 Fe2 O13 131.67(14) . . . no
Fe1 Fe2 O41 81.14(14) . . . no
Fe1 Fe2 N29 119.36(16) . . . no
Fe1 Fe2 N40 136.37(17) . . . no
O7 Fe2 O8 82.7(2) . . . no
O7 Fe2 O13 89.54(19) . . . no
O7 Fe2 O41 88.3(2) . . . no
O7 Fe2 N29 110.9(2) . . . no
O7 Fe2 N40 172.9(2) . . . no
O8 Fe2 O13 170.0(2) . . . no
O8 Fe2 O41 98.0(2) . . . no
O8 Fe2 N29 94.2(2) . . . no
O8 Fe2 N40 99.8(2) . . . no
O13 Fe2 O41 88.1(2) . . . no
O13 Fe2 N29 82.6(2) . . . no
O13 Fe2 N40 88.6(2) . . . no
O41 Fe2 N29 158.5(2) . . . no
O41 Fe2 N40 84.9(2) . . . no
N29 Fe2 N40 75.6(2) . . . no
Fe4 Fe3 Fe6 77.32(4) . . . no
Fe4 Fe3 O9 43.48(14) . . . no
Fe4 Fe3 O10 39.71(14) . . . no
Fe4 Fe3 O11 118.68(14) . . . no
Fe4 Fe3 O78 80.54(13) . . . no
Fe4 Fe3 N50 148.54(17) . . . no
Fe4 Fe3 N61 113.03(17) . . . no
Fe6 Fe3 O9 120.32(14) . . . no
Fe6 Fe3 O10 38.57(13) . . . no
Fe6 Fe3 O11 41.40(13) . . . no
Fe6 Fe3 O78 89.06(13) . . . no
Fe6 Fe3 N50 129.81(17) . . . no
Fe6 Fe3 N61 113.40(18) . . . no
O9 Fe3 O10 81.83(19) . . . no
O9 Fe3 O11 160.45(19) . . . no
O9 Fe3 O78 88.0(2) . . . no
O9 Fe3 N50 109.1(2) . . . no
O9 Fe3 N61 88.9(2) . . . no
O10 Fe3 O11 79.34(19) . . . no
O10 Fe3 O78 90.05(19) . . . no
O10 Fe3 N50 167.3(2) . . . no
O10 Fe3 N61 113.6(2) . . . no
O11 Fe3 O78 97.1(2) . . . no
O11 Fe3 N50 90.3(2) . . . no
O11 Fe3 N61 93.9(2) . . . no
O78 Fe3 N50 84.0(2) . . . no
O78 Fe3 N61 155.4(2) . . . no
N50 Fe3 N61 74.0(3) . . . no
Fe3 Fe4 O8 118.31(13) . . . no
Fe3 Fe4 O9 39.73(13) . . . no
Fe3 Fe4 O10 43.50(14) . . . no
Fe3 Fe4 O76 79.99(13) . . . no
Fe3 Fe4 N64 114.49(15) . . . no
Fe3 Fe4 N75 146.13(16) . . . no
O8 Fe4 O9 78.77(18) . . . no
O8 Fe4 O10 159.24(19) . . . no
O8 Fe4 O76 97.93(19) . . . no
O8 Fe4 N64 91.5(2) . . . no
O8 Fe4 N75 93.0(2) . . . no
O9 Fe4 O10 81.87(19) . . . no
O9 Fe4 O76 88.44(19) . . . no
O9 Fe4 N64 114.9(2) . . . no
O9 Fe4 N75 167.6(2) . . . no
O10 Fe4 O76 88.9(2) . . . no
O10 Fe4 N64 89.9(2) . . . no
O10 Fe4 N75 107.3(2) . . . no
O76 Fe4 N64 156.2(2) . . . no
O76 Fe4 N75 83.4(2) . . . no
N64 Fe4 N75 74.3(2) . . . no
Fe6 Fe5 O11 42.57(14) . . . no
Fe6 Fe5 O12 43.86(14) . . . no
Fe6 Fe5 O14 129.57(18) . . . no
Fe6 Fe5 O113 81.6(2) . . . no
Fe6 Fe5 N85 138.7(3) . . . no
Fe6 Fe5 N96 119.8(3) . . . no
O11 Fe5 O12 83.5(2) . . . no
O11 Fe5 O14 171.7(2) . . . no
O11 Fe5 O113 94.9(2) . . . no
O11 Fe5 N85 100.7(3) . . . no
O11 Fe5 N96 98.3(3) . . . no
O12 Fe5 O14 88.2(2) . . . no
O12 Fe5 O113 90.8(2) . . . no
O12 Fe5 N85 174.3(3) . . . no
O12 Fe5 N96 107.8(3) . . . no
O14 Fe5 O113 85.3(3) . . . no
O14 Fe5 N85 87.6(3) . . . no
O14 Fe5 N96 84.0(3) . . . no
O113 Fe5 N85 85.0(4) . . . no
O113 Fe5 N96 158.1(3) . . . no
N85 Fe5 N96 75.6(4) . . . no
Fe3 Fe6 Fe5 78.41(4) . . . no
Fe3 Fe6 O10 42.27(14) . . . no
Fe3 Fe6 O11 40.05(14) . . . no
Fe3 Fe6 O12 118.07(14) . . . no
Fe3 Fe6 O111 101.75(17) . . . no
Fe3 Fe6 N99 100.79(17) . . . no
Fe3 Fe6 N110 134.33(17) . . . no
Fe5 Fe6 O10 118.19(14) . . . no
Fe5 Fe6 O11 38.70(14) . . . no
Fe5 Fe6 O12 42.41(13) . . . no
Fe5 Fe6 O111 79.34(17) . . . no
Fe5 Fe6 N99 109.95(17) . . . no
Fe5 Fe6 N110 146.65(17) . . . no
O10 Fe6 O11 81.66(19) . . . no
O10 Fe6 O12 160.10(19) . . . no
O10 Fe6 O111 94.8(2) . . . no
O10 Fe6 N99 98.7(2) . . . no
O10 Fe6 N110 92.7(2) . . . no
O11 Fe6 O12 78.45(19) . . . no
O11 Fe6 O111 94.3(2) . . . no
O11 Fe6 N99 106.0(2) . . . no
O11 Fe6 N110 174.3(2) . . . no
O12 Fe6 O111 86.1(2) . . . no
O12 Fe6 N99 87.4(2) . . . no
O12 Fe6 N110 107.2(2) . . . no
O111 Fe6 N99 157.0(2) . . . no
O111 Fe6 N110 86.2(2) . . . no
N99 Fe6 N110 74.6(2) . . . no
O149 Cl122 O155 88.5(11) 1_455 . 1_455 no
O128 Cl123 O141 148.2(6) . . . no
O128 Cl123 O148 103.7(9) . . 2_666 no
O141 Cl123 O148 97.0(10) . . 2_666 no
Fe1 O7 Fe2 93.3(2) . . . no
Fe1 O8 Fe2 98.4(2) . . . no
Fe1 O8 Fe4 98.37(19) . . . no
Fe2 O8 Fe4 160.7(3) . . . no
Fe1 O9 Fe3 156.7(3) . . . no
Fe1 O9 Fe4 99.4(2) . . . no
Fe3 O9 Fe4 96.8(2) . . . no
Fe3 O10 Fe4 96.8(2) . . . no
Fe3 O10 Fe6 99.2(2) . . . no
Fe4 O10 Fe6 157.1(3) . . . no
Fe3 O11 Fe5 160.1(3) . . . no
Fe3 O11 Fe6 98.5(2) . . . no
Fe5 O11 Fe6 98.7(2) . . . no
Fe5 O12 Fe6 93.7(2) . . . no
Fe2 O41 C42 127.8(5) . . . no
Fe1 O43 C42 128.2(5) . . . no
Fe4 O76 C77 127.1(5) . . . no
Fe3 O78 C77 126.0(4) . . . no
Fe6 O111 C112 129.8(7) . . . no
Fe5 O113 C112 123.6(6) . . . no
Cl123 O128 O142 120.8(9) . . 1_556 no
O138 O136 O155 117.6(18) . . 2_666 no
O145 O140 O152 155.6(16) . . . no
Cl122 O155 O136 113.6(18) 1_655 . 2_666 no
Fe1 N15 C16 122.1(5) . . . no
Fe1 N15 C20 116.7(5) . . . no
C16 N15 C20 120.2(7) . . . no
Fe1 N26 C21 114.1(5) . . . no
Fe1 N26 C25 127.0(5) . . . no
C21 N26 C25 118.7(7) . . . no
Fe2 N29 C30 126.4(5) . . . no
Fe2 N29 C34 115.4(5) . . . no
C30 N29 C34 118.1(7) . . . no
Fe2 N40 C35 117.2(5) . . . no
Fe2 N40 C39 123.5(5) . . . no
C35 N40 C39 119.2(7) . . . no
Fe3 N50 C51 123.3(5) . . . no
Fe3 N50 C55 118.7(5) . . . no
C51 N50 C55 117.0(7) . . . no
Fe3 N61 C56 113.8(6) . . . no
Fe3 N61 C60 125.7(5) . . . no
C56 N61 C60 120.0(7) . . . no
Fe4 N64 C65 126.0(5) . . . no
Fe4 N64 C69 114.3(5) . . . no
C65 N64 C69 119.4(7) . . . no
Fe4 N75 C70 119.0(5) . . . no
Fe4 N75 C74 122.9(5) . . . no
C70 N75 C74 117.3(6) . . . no
Fe5 N85 C86 123.5(9) . . . no
Fe5 N85 C90 115.5(10) . . . no
C86 N85 C90 121.0(11) . . . no
Fe5 N96 C91 114.9(10) . . . no
Fe5 N96 C95 126.3(7) . . . no
C91 N96 C95 118.5(11) . . . no
Fe6 N99 C100 129.0(6) . . . no
Fe6 N99 C104 114.2(5) . . . no
C100 N99 C104 116.6(7) . . . no
Fe6 N110 C105 118.2(5) . . . no
Fe6 N110 C109 121.4(6) . . . no
C105 N110 C109 119.2(7) . . . no
N15 C16 C17 120.3(8) . . . no
N15 C16 H1 120.2(8) . . . no
C17 C16 H1 119.5(9) . . . no
C16 C17 C18 118.8(8) . . . no
C16 C17 H2 120.4(11) . . . no
C18 C17 H2 120.9(10) . . . no
C17 C18 C19 118.6(8) . . . no
C17 C18 H3 119.4(9) . . . no
C19 C18 H3 122.0(9) . . . no
C18 C19 C20 120.9(8) . . . no
C18 C19 H4 119.1(8) . . . no
C20 C19 H4 120.0(9) . . . no
N15 C20 C19 120.8(7) . . . no
N15 C20 C21 115.2(7) . . . no
C19 C20 C21 124.0(7) . . . no
N26 C21 C20 116.8(7) . . . no
N26 C21 C22 122.1(7) . . . no
C20 C21 C22 121.0(7) . . . no
C21 C22 C23 120.5(7) . . . no
C21 C22 H5 121.0(9) . . . no
C23 C22 H5 118.5(9) . . . no
C22 C23 C24 118.6(8) . . . no
C22 C23 H6 120.6(8) . . . no
C24 C23 H6 120.8(9) . . . no
C23 C24 C25 119.6(8) . . . no
C23 C24 H7 120.0(8) . . . no
C25 C24 H7 120.4(8) . . . no
N26 C25 C24 120.3(7) . . . no
N26 C25 C27 121.0(7) . . . no
C24 C25 C27 118.7(7) . . . no
C25 C27 C28 114.8(6) . . . no
C25 C27 H8 108.1(7) . . . no
C25 C27 H9 107.4(7) . . . no
C28 C27 H8 109.1(7) . . . no
C28 C27 H9 107.7(7) . . . no
H8 C27 H9 109.7(8) . . . no
C27 C28 C30 107.4(6) . . . no
C27 C28 H10 110.6(7) . . . no
C27 C28 H11 109.7(7) . . . no
C30 C28 H10 110.0(7) . . . no
C30 C28 H11 110.4(7) . . . no
H10 C28 H11 108.9(8) . . . no
N29 C30 C28 116.9(6) . . . no
N29 C30 C31 120.8(8) . . . no
C28 C30 C31 122.1(8) . . . no
C30 C31 C32 120.6(8) . . . no
C30 C31 H12 119.7(10) . . . no
C32 C31 H12 119.7(9) . . . no
C31 C32 C33 118.4(7) . . . no
C31 C32 H13 120.6(10) . . . no
C33 C32 H13 121.0(9) . . . no
C32 C33 C34 120.8(8) . . . no
C32 C33 H14 120.7(8) . . . no
C34 C33 H14 118.6(9) . . . no
N29 C34 C33 121.5(8) . . . no
N29 C34 C35 114.7(7) . . . no
C33 C34 C35 123.8(7) . . . no
N40 C35 C34 116.9(7) . . . no
N40 C35 C36 121.8(7) . . . no
C34 C35 C36 121.4(7) . . . no
C35 C36 C37 118.9(8) . . . no
C35 C36 H15 120.0(9) . . . no
C37 C36 H15 121.1(9) . . . no
C36 C37 C38 120.8(8) . . . no
C36 C37 H16 119.6(10) . . . no
C38 C37 H16 119.6(10) . . . no
C37 C38 C39 116.2(9) . . . no
C37 C38 H17 121.6(8) . . . no
C39 C38 H17 122.2(9) . . . no
N40 C39 C38 123.1(8) . . . no
N40 C39 H18 118.0(8) . . . no
C38 C39 H18 118.9(9) . . . no
O41 C42 O43 123.4(7) . . . no
O41 C42 C44 118.1(7) . . . no
O43 C42 C44 118.5(7) . . . no
C42 C44 C45 117.7(8) . . . no
C42 C44 C49 120.0(7) . . . no
C45 C44 C49 122.2(8) . . . no
C44 C45 C46 114.4(9) . . . no
C44 C45 H19 122.5(8) . . . no
C46 C45 H19 123.1(9) . . . no
C45 C46 C47 124.7(10) . . . no
C45 C46 H20 116.9(15) . . . no
C47 C46 H20 118.4(13) . . . no
C46 C47 C48 117.8(10) . . . no
C46 C47 H21 121.4(14) . . . no
C48 C47 H21 120.8(13) . . . no
C47 C48 C49 123.0(10) . . . no
C47 C48 H22 118.4(12) . . . no
C49 C48 H22 118.6(12) . . . no
C44 C49 C48 117.8(9) . . . no
C44 C49 H23 121.3(8) . . . no
C48 C49 H23 120.9(10) . . . no
N50 C51 C52 125.1(8) . . . no
N50 C51 H24 117.5(7) . . . no
C52 C51 H24 117.4(9) . . . no
C51 C52 C53 116.5(9) . . . no
C51 C52 H25 120.7(9) . . . no
C53 C52 H25 122.8(8) . . . no
C52 C53 C54 120.5(8) . . . no
C52 C53 H26 117.3(11) . . . no
C54 C53 H26 122.1(11) . . . no
C53 C54 C55 117.8(8) . . . no
C53 C54 H27 121.4(9) . . . no
C55 C54 H27 120.8(10) . . . no
N50 C55 C54 123.1(8) . . . no
N50 C55 C56 115.2(7) . . . no
C54 C55 C56 121.6(8) . . . no
N61 C56 C55 116.8(7) . . . no
N61 C56 C57 118.2(9) . . . no
C55 C56 C57 124.9(8) . . . no
C56 C57 C58 123.2(9) . . . no
C56 C57 H28 116.8(11) . . . no
C58 C57 H28 119.9(10) . . . no
C57 C58 C59 115.9(9) . . . no
C57 C58 H29 121.3(10) . . . no
C59 C58 H29 122.7(11) . . . no
C58 C59 C60 122.5(9) . . . no
C58 C59 H30 118.1(10) . . . no
C60 C59 H30 119.4(9) . . . no
N61 C60 C59 120.1(8) . . . no
N61 C60 C62 118.9(7) . . . no
C59 C60 C62 120.9(8) . . . no
C60 C62 C63 113.0(7) . . . no
C60 C62 H31 108.2(7) . . . no
C60 C62 H32 109.0(7) . . . no
C63 C62 H31 108.4(7) . . . no
C63 C62 H32 109.0(7) . . . no
H31 C62 H32 109.1(8) . . . no
C62 C63 C65 110.9(6) . . . no
C62 C63 H33 108.8(7) . . . no
C62 C63 H34 109.4(7) . . . no
C65 C63 H33 109.1(7) . . . no
C65 C63 H34 108.9(7) . . . no
H33 C63 H34 109.8(8) . . . no
N64 C65 C63 117.1(6) . . . no
N64 C65 C66 122.9(8) . . . no
C63 C65 C66 119.7(7) . . . no
C65 C66 C67 117.4(8) . . . no
C65 C66 H35 121.1(9) . . . no
C67 C66 H35 121.4(9) . . . no
C66 C67 C68 120.9(8) . . . no
C66 C67 H36 119.4(10) . . . no
C68 C67 H36 119.7(10) . . . no
C67 C68 C69 119.1(8) . . . no
C67 C68 H37 119.6(9) . . . no
C69 C68 H37 121.3(10) . . . no
N64 C69 C68 120.0(8) . . . no
N64 C69 C70 116.8(7) . . . no
C68 C69 C70 123.2(8) . . . no
N75 C70 C69 114.5(6) . . . no
N75 C70 C71 124.9(7) . . . no
C69 C70 C71 120.6(7) . . . no
C70 C71 C72 117.2(7) . . . no
C70 C71 H38 121.4(8) . . . no
C72 C71 H38 121.4(8) . . . no
C71 C72 C73 119.9(7) . . . no
C71 C72 H39 120.4(10) . . . no
C73 C72 H39 119.7(10) . . . no
C72 C73 C74 118.9(8) . . . no
C72 C73 H40 121.1(9) . . . no
C74 C73 H40 120.0(9) . . . no
N75 C74 C73 121.6(7) . . . no
N75 C74 H41 118.9(7) . . . no
C73 C74 H41 119.5(8) . . . no
O76 C77 O78 126.0(7) . . . no
O76 C77 C79 118.4(6) . . . no
O78 C77 C79 115.6(6) . . . no
C77 C79 C80 121.0(7) . . . no
C77 C79 C84 121.4(7) . . . no
C80 C79 C84 117.6(7) . . . no
C79 C80 C81 122.5(7) . . . no
C79 C80 H42 118.3(8) . . . no
C81 C80 H42 119.2(8) . . . no
C80 C81 C82 119.6(8) . . . no
C80 C81 H43 120.8(9) . . . no
C82 C81 H43 119.6(9) . . . no
C81 C82 C83 119.4(8) . . . no
C81 C82 H44 120.2(10) . . . no
C83 C82 H44 120.4(10) . . . no
C82 C83 C84 121.3(8) . . . no
C82 C83 H45 119.3(9) . . . no
C84 C83 H45 119.4(9) . . . no
C79 C84 C83 119.5(8) . . . no
C79 C84 H46 120.4(8) . . . no
C83 C84 H46 120.1(8) . . . no
N85 C86 C87 113.4(14) . . . no
N85 C86 H47 122.5(11) . . . no
C87 C86 H47 124.1(15) . . . no
C86 C87 C88 126(2) . . . no
C86 C87 H48 111.8(19) . . . no
C88 C87 H48 122(2) . . . no
C87 C88 C89 119.8(17) . . . no
C87 C88 H49 113(3) . . . no
C89 C88 H49 127(3) . . . no
C88 C89 C90 117(2) . . . no
C88 C89 H50 121.2(17) . . . no
C90 C89 H50 122(2) . . . no
N85 C90 C89 122.3(17) . . . no
N85 C90 C91 116.2(10) . . . no
C89 C90 C91 121.6(16) . . . no
N96 C91 C90 117.3(11) . . . no
N96 C91 C92 123.4(17) . . . no
C90 C91 C92 119.0(15) . . . no
C91 C92 C93 119(2) . . . no
C91 C92 H51 117(2) . . . no
C93 C92 H51 124(2) . . . no
C92 C93 C94 125.3(17) . . . no
C92 C93 H52 115(3) . . . no
C94 C93 H52 120(2) . . . no
C93 C94 C95 107.2(15) . . . no
C93 C94 H53 125.9(12) . . . no
C95 C94 H53 127.0(14) . . . no
N96 C95 C94 126.5(12) . . . no
N96 C95 C97 120.0(8) . . . no
C94 C95 C97 113.0(13) . . . no
C95 C97 C98 108.9(7) . . . no
C95 C97 H54 112.0(10) . . . no
C95 C97 H55 109.5(9) . . . no
C98 C97 H54 109.5(8) . . . no
C98 C97 H55 108.0(9) . . . no
H54 C97 H55 108.9(9) . . . no
C97 C98 C100 115.3(8) . . . no
C97 C98 H56 107.8(7) . . . no
C97 C98 H57 106.8(9) . . . no
C100 C98 H56 108.4(9) . . . no
C100 C98 H57 108.8(7) . . . no
H56 C98 H57 109.6(9) . . . no
N99 C100 C98 118.8(7) . . . no
N99 C100 C101 120.7(9) . . . no
C98 C100 C101 120.5(8) . . . no
C100 C101 C102 121.8(9) . . . no
C100 C101 H58 119.7(11) . . . no
C102 C101 H58 118.5(11) . . . no
C101 C102 C103 118.5(10) . . . no
C101 C102 H59 121.5(14) . . . no
C103 C102 H59 120.0(15) . . . no
C102 C103 C104 120.3(10) . . . no
C102 C103 H60 120.7(11) . . . no
C104 C103 H60 119.0(11) . . . no
N99 C104 C103 121.9(9) . . . no
N99 C104 C105 113.6(7) . . . no
C103 C104 C105 124.0(8) . . . no
N110 C105 C104 116.5(7) . . . no
N110 C105 C106 123.4(8) . . . no
C104 C105 C106 120.1(8) . . . no
C105 C106 C107 117.3(10) . . . no
C105 C106 H61 121.3(10) . . . no
C107 C106 H61 121.4(10) . . . no
C106 C107 C108 123.4(9) . . . no
C106 C107 H62 116.7(14) . . . no
C108 C107 H62 119.9(13) . . . no
C107 C108 C109 114.4(9) . . . no
C107 C108 H63 121.6(11) . . . no
C109 C108 H63 124.0(13) . . . no
N110 C109 C108 122.4(9) . . . no
N110 C109 H64 118.4(8) . . . no
C108 C109 H64 119.2(10) . . . no
O111 C112 O113 125.0(10) . . . no
O111 C112 C114 123.2(12) . . . no
O113 C112 C114 111.7(11) . . . no
C112 C114 C115 115.2(12) . . . no
C112 C114 C119 121.8(14) . . . no
C115 C114 C119 122.8(12) . . . no
C114 C115 C116 117.6(15) . . . no
C114 C115 H65 122.3(12) . . . no
C116 C115 H65 120.1(18) . . . no
C115 C116 C117 117(2) . . . no
C115 C116 H66 119(2) . . . no
C117 C116 H66 124.3(19) . . . no
C116 C117 C118 122(2) . . . no
C116 C117 H67 119(4) . . . no
C118 C117 H67 119(5) . . . no
C117 C118 C119 128(3) . . . no
C117 C118 H68 117(3) . . . no
C119 C118 H68 115(3) . . . no
C114 C119 C118 109.9(19) . . . no
C114 C119 H69 123.8(13) . . . no
C118 C119 H69 126.3(18) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.9295(15) . . no
Fe1 O7 2.020(5) . . no
Fe1 O8 2.005(4) . . no
Fe1 O9 1.890(5) . . no
Fe1 O43 2.058(5) . . no
Fe1 N15 2.147(6) . . no
Fe1 N26 2.236(6) . . no
Fe2 O7 2.008(5) . . no
Fe2 O8 1.862(4) . . no
Fe2 O13 2.129(5) . . no
Fe2 O41 2.032(5) . . no
Fe2 N29 2.205(6) . . no
Fe2 N40 2.176(6) . . no
Fe3 Fe4 2.9471(14) . . no
Fe3 Fe6 2.9986(15) . . no
Fe3 O9 1.897(5) . . no
Fe3 O10 2.043(5) . . no
Fe3 O11 1.951(5) . . no
Fe3 O78 2.071(5) . . no
Fe3 N50 2.178(6) . . no
Fe3 N61 2.223(6) . . no
Fe4 O8 1.959(5) . . no
Fe4 O9 2.042(5) . . no
Fe4 O10 1.896(5) . . no
Fe4 O76 2.065(5) . . no
Fe4 N64 2.230(6) . . no
Fe4 N75 2.156(6) . . no
Fe5 Fe6 2.9301(16) . . no
Fe5 O11 1.854(5) . . no
Fe5 O12 1.980(5) . . no
Fe5 O14 2.125(6) . . no
Fe5 O113 2.048(7) . . no
Fe5 N85 2.152(8) . . no
Fe5 N96 2.187(9) . . no
Fe6 O10 1.894(5) . . no
Fe6 O11 2.005(5) . . no
Fe6 O12 2.034(5) . . no
Fe6 O111 2.035(6) . . no
Fe6 N99 2.216(6) . . no
Fe6 N110 2.156(6) . . no
Cl122 O149 1.66(2) . 1_455 no
Cl122 O155 2.41(3) . 1_455 no
Cl123 O128 2.321(11) . . no
Cl123 O141 2.154(17) . . no
Cl123 O148 1.50(2) . 2_666 no
Cl124 O151 1.90(3) . . no
O41 C42 1.260(8) . . no
O43 C42 1.284(9) . . no
O76 C77 1.258(8) . . no
O78 C77 1.268(8) . . no
O111 C112 1.208(12) . . no
O113 C112 1.337(12) . . no
O128 O142 1.307(16) . 1_556 no
O136 O138 1.492(19) . . no
O136 O155 1.26(3) . 2_666 no
O140 O145 1.87(3) . . no
O140 O152 1.57(2) . . no
O147 O154 1.86(3) . 2_665 no
O147 O154 1.86(3) . 2_665 no
N15 C16 1.350(10) . . no
N15 C20 1.339(9) . . no
N26 C21 1.332(9) . . no
N26 C25 1.356(10) . . no
N29 C30 1.336(10) . . no
N29 C34 1.366(9) . . no
N40 C35 1.313(9) . . no
N40 C39 1.363(10) . . no
N50 C51 1.339(10) . . no
N50 C55 1.302(9) . . no
N61 C56 1.361(9) . . no
N61 C60 1.338(10) . . no
N64 C65 1.349(9) . . no
N64 C69 1.356(9) . . no
N75 C70 1.339(9) . . no
N75 C74 1.387(10) . . no
N85 C86 1.352(15) . . no
N85 C90 1.368(17) . . no
N96 C91 1.333(13) . . no
N96 C95 1.305(14) . . no
N99 C100 1.364(10) . . no
N99 C104 1.385(9) . . no
N110 C105 1.293(10) . . no
N110 C109 1.368(10) . . no
C16 C17 1.421(12) . . no
C16 H1 0.946(8) . . no
C17 C18 1.398(13) . . no
C17 H2 0.955(9) . . no
C18 C19 1.355(12) . . no
C18 H3 0.954(8) . . no
C19 C20 1.392(10) . . no
C19 H4 0.942(8) . . no
C20 C21 1.472(10) . . no
C21 C22 1.374(11) . . no
C22 C23 1.383(11) . . no
C22 H5 0.950(8) . . no
C23 C24 1.340(11) . . no
C23 H6 0.955(8) . . no
C24 C25 1.439(11) . . no
C24 H7 0.958(8) . . no
C25 C27 1.492(11) . . no
C27 C28 1.547(10) . . no
C27 H8 0.936(8) . . no
C27 H9 0.961(8) . . no
C28 C30 1.516(10) . . no
C28 H10 0.954(8) . . no
C28 H11 0.953(7) . . no
C30 C31 1.377(11) . . no
C31 C32 1.370(12) . . no
C31 H12 0.956(9) . . no
C32 C33 1.336(12) . . no
C32 H13 0.954(8) . . no
C33 C34 1.360(11) . . no
C33 H14 0.954(8) . . no
C34 C35 1.520(11) . . no
C35 C36 1.391(10) . . no
C36 C37 1.355(12) . . no
C36 H15 0.955(8) . . no
C37 C38 1.412(13) . . no
C37 H16 0.941(8) . . no
C38 C39 1.366(11) . . no
C38 H17 0.931(9) . . no
C39 H18 0.941(8) . . no
C42 C44 1.475(11) . . no
C44 C45 1.374(11) . . no
C44 C49 1.415(12) . . no
C45 C46 1.456(14) . . no
C45 H19 0.949(9) . . no
C46 C47 1.334(16) . . no
C46 H20 0.947(11) . . no
C47 C48 1.357(15) . . no
C47 H21 0.927(10) . . no
C48 C49 1.385(13) . . no
C48 H22 0.940(10) . . no
C49 H23 0.941(9) . . no
C51 C52 1.368(10) . . no
C51 H24 0.955(9) . . no
C52 C53 1.343(13) . . no
C52 H25 0.969(9) . . no
C53 C54 1.392(13) . . no
C53 H26 0.945(8) . . no
C54 C55 1.373(11) . . no
C54 H27 0.967(9) . . no
C55 C56 1.465(12) . . no
C56 C57 1.420(12) . . no
C57 C58 1.343(14) . . no
C57 H28 0.958(9) . . no
C58 C59 1.367(13) . . no
C58 H29 0.932(9) . . no
C59 C60 1.393(12) . . no
C59 H30 0.948(10) . . no
C60 C62 1.484(11) . . no
C62 C63 1.532(11) . . no
C62 H31 0.955(8) . . no
C62 H32 0.949(7) . . no
C63 C65 1.507(11) . . no
C63 H33 0.951(8) . . no
C63 H34 0.945(7) . . no
C65 C66 1.366(11) . . no
C66 C67 1.407(12) . . no
C66 H35 0.939(8) . . no
C67 C68 1.346(12) . . no
C67 H36 0.957(9) . . no
C68 C69 1.418(11) . . no
C68 H37 0.952(9) . . no
C69 C70 1.473(11) . . no
C70 C71 1.401(10) . . no
C71 C72 1.396(12) . . no
C71 H38 0.950(8) . . no
C72 C73 1.408(12) . . no
C72 H39 0.947(8) . . no
C73 C74 1.400(10) . . no
C73 H40 0.954(8) . . no
C74 H41 0.947(8) . . no
C77 C79 1.500(10) . . no
C79 C80 1.417(10) . . no
C79 C84 1.364(10) . . no
C80 C81 1.332(11) . . no
C80 H42 0.957(8) . . no
C81 C82 1.358(12) . . no
C81 H43 0.956(8) . . no
C82 C83 1.387(12) . . no
C82 H44 0.974(9) . . no
C83 C84 1.371(11) . . no
C83 H45 0.947(8) . . no
C84 H46 0.960(8) . . no
C86 C87 1.455(18) . . no
C86 H47 0.995(15) . . no
C87 C88 1.26(3) . . no
C87 H48 1.037(18) . . no
C88 C89 1.37(3) . . no
C88 H49 0.950(17) . . no
C89 C90 1.400(16) . . no
C89 H50 0.98(2) . . no
C90 C91 1.442(18) . . no
C91 C92 1.37(2) . . no
C92 C93 1.24(3) . . no
C92 H51 0.98(2) . . no
C93 C94 1.55(2) . . no
C93 H52 0.928(14) . . no
C94 C95 1.441(15) . . no
C94 H53 0.947(18) . . no
C95 C97 1.559(15) . . no
C97 C98 1.529(12) . . no
C97 H54 0.939(9) . . no
C97 H55 0.968(9) . . no
C98 C100 1.485(12) . . no
C98 H56 0.952(8) . . no
C98 H57 0.947(9) . . no
C100 C101 1.369(12) . . no
C101 C102 1.356(15) . . no
C101 H58 0.955(10) . . no
C102 C103 1.344(15) . . no
C102 H59 0.952(10) . . no
C103 C104 1.369(12) . . no
C103 H60 0.960(11) . . no
C104 C105 1.518(12) . . no
C105 C106 1.391(11) . . no
C106 C107 1.323(15) . . no
C106 H61 0.942(10) . . no
C107 C108 1.421(15) . . no
C107 H62 0.946(9) . . no
C108 C109 1.390(12) . . no
C108 H63 0.939(10) . . no
C109 H64 0.937(10) . . no
C112 C114 1.517(14) . . no
C114 C115 1.452(18) . . no
C114 C119 1.387(17) . . no
C115 C116 1.383(16) . . no
C115 H65 0.969(15) . . no
C116 C117 1.41(4) . . no
C116 H66 0.951(19) . . no
C117 C118 1.16(6) . . no
C117 H67 0.913(18) . . no
C118 C119 1.45(3) . . no
C118 H68 0.95(2) . . no
C119 H69 0.930(18) . . no
