#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:29:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179973 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026734.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_7026734
loop_
_publ_author_name
'Taguchi, Taketo'
'Thompson, Michael S.'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Unusual Fe9 and Fe18 structural types from the use of
 2,6-pyridinedimethanol in Fe(III) cluster chemistry.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9131
_journal_page_last               9139
_journal_paper_doi               10.1039/c0dt00635a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C62 H79 Cl14 Fe9 N6 O39'
_chemical_formula_weight         2531.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-08-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.890(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.150(2)
_cell_length_b                   15.3942(13)
_cell_length_c                   14.1502(12)
_cell_measurement_reflns_used    228
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4928.6(7)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16605
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2554
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.153(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10683
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0808P)²+5.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                10062
_reflns_number_total             10683
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00635a.txt
_cod_data_source_block           tt38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4928.7(7)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7026734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Fe1 Fe 0.0000 0.71977(5) 1.0000 0.01895(14) Uani 1 2 d S . .
Fe2 Fe 0.14237(2) 0.80967(3) 1.11701(4) 0.02206(11) Uani 1 1 d . . .
Fe3 Fe 0.07061(2) 0.76726(3) 1.27615(4) 0.02189(11) Uani 1 1 d . . .
Fe4 Fe 0.19652(2) 0.72423(4) 1.35328(4) 0.02859(13) Uani 1 1 d . . .
Fe5 Fe -0.06394(2) 0.85645(3) 1.10518(4) 0.02162(11) Uani 1 1 d . . .
N1 N -0.10233(15) 0.9495(2) 1.1818(3) 0.0290(7) Uani 1 1 d . . .
N2 N 0.23851(15) 0.6381(3) 1.4910(3) 0.0313(7) Uani 1 1 d . . .
N3 N 0.0000 0.5844(3) 1.0000 0.0250(9) Uani 1 2 d S . .
O1 O 0.02087(11) 0.86343(18) 1.19344(19) 0.0237(5) Uani 1 1 d . . .
O2 O 0.13636(11) 0.78431(17) 1.24095(19) 0.0241(5) Uani 1 1 d . . .
O3 O -0.06269(11) 0.78612(17) 0.99282(19) 0.0240(5) Uani 1 1 d . . .
O4 O 0.01442(12) 0.73441(19) 1.3396(2) 0.0277(6) Uani 1 1 d . . .
O5 O -0.07163(12) 0.7669(2) 1.2037(2) 0.0304(6) Uani 1 1 d . . .
O6 O 0.12079(14) 0.93751(19) 1.1311(2) 0.0327(6) Uani 1 1 d . . .
O7 O 0.05801(12) 0.97034(18) 0.9648(2) 0.0285(6) Uani 1 1 d . . .
O8 O 0.20406(13) 0.8153(2) 1.4645(2) 0.0356(6) Uani 1 1 d . . .
O9 O 0.10787(13) 0.8499(2) 1.4046(2) 0.0332(6) Uani 1 1 d . . .
O10 O 0.26658(13) 0.7810(3) 1.3494(3) 0.0516(10) Uani 1 1 d . . .
O11 O 0.23087(13) 0.8419(2) 1.1917(2) 0.0359(7) Uani 1 1 d . . .
O12 O 0.16492(15) 0.6815(2) 1.1032(2) 0.0358(6) Uani 1 1 d . . .
O13 O 0.20071(16) 0.6249(3) 1.2629(3) 0.0456(8) Uani 1 1 d . . .
O14 O 0.0209(2) 1.0152(4) 1.2902(4) 0.0383(18) Uani 0.572(12) 1 d PD A 1
O14' O -0.0018(6) 0.9035(7) 1.4008(10) 0.113(7) Uani 0.428(12) 1 d PD A 2
O15 O -0.15004(11) 0.84786(19) 1.0141(2) 0.0260(5) Uani 1 1 d . . .
O16 O 0.39508(16) 0.6119(4) 1.5589(4) 0.0684(13) Uani 1 1 d . . .
O17 O 0.12688(12) 0.67416(18) 1.3666(2) 0.0252(5) Uani 1 1 d . . .
O18 O 0.02914(11) 0.68606(17) 1.1549(2) 0.0240(5) Uani 1 1 d . . .
C1 C -0.0766(2) 0.9951(3) 1.2721(4) 0.0387(10) Uani 1 1 d . A .
C2 C -0.1082(2) 1.0553(5) 1.3007(5) 0.0595(16) Uani 1 1 d . . .
H2A H -0.0894 1.0856 1.3655 0.071 Uiso 1 1 calc R . .
C3 C -0.1669(3) 1.0707(5) 1.2347(5) 0.0579(16) Uani 1 1 d . . .
H3A H -0.1886 1.1128 1.2525 0.069 Uiso 1 1 calc R . .
C4 C -0.1934(2) 1.0244(4) 1.1433(4) 0.0450(12) Uani 1 1 d . . .
H4A H -0.2340 1.0332 1.0973 0.054 Uiso 1 1 calc R . .
C5 C -0.16006(19) 0.9645(3) 1.1186(3) 0.0319(8) Uani 1 1 d . . .
C6 C -0.0120(2) 0.9813(4) 1.3410(4) 0.0507(14) Uani 1 1 d D . .
H6A H -0.0006 1.0110 1.4092 0.061 Uiso 0.572(12) 1 calc PR A 1
H6B H -0.0038 0.9185 1.3546 0.061 Uiso 0.572(12) 1 calc PR A 1
H6C H 0.0100 0.9774 1.2978 0.061 Uiso 0.428(12) 1 d PR A 2
H6D H 0.0040 1.0308 1.3900 0.061 Uiso 0.428(12) 1 d PR A 2
C7 C -0.18839(19) 0.9128(4) 1.0180(4) 0.0417(11) Uani 1 1 d . . .
H7A H -0.2252 0.8856 1.0130 0.050 Uiso 1 1 calc R . .
H7B H -0.1990 0.9523 0.9572 0.050 Uiso 1 1 calc R . .
C8 C 0.2954(2) 0.6104(4) 1.5428(4) 0.0401(10) Uani 1 1 d . . .
C9 C 0.3131(2) 0.5572(4) 1.6285(4) 0.0446(11) Uani 1 1 d . . .
H9A H 0.3528 0.5375 1.6627 0.054 Uiso 1 1 calc R . .
C10 C 0.2723(2) 0.5322(4) 1.6653(4) 0.0473(12) Uani 1 1 d . . .
H10A H 0.2841 0.4958 1.7253 0.057 Uiso 1 1 calc R . .
C11 C 0.2156(2) 0.5601(4) 1.6147(4) 0.0463(12) Uani 1 1 d . . .
H11A H 0.1875 0.5445 1.6397 0.056 Uiso 1 1 calc R . .
C12 C 0.19918(19) 0.6119(3) 1.5256(3) 0.0320(8) Uani 1 1 d . . .
C13 C 0.3369(2) 0.6433(5) 1.5003(4) 0.0610(17) Uani 1 1 d . . .
H13A H 0.3224 0.6249 1.4262 0.073 Uiso 1 1 calc R . .
H13B H 0.3373 0.7076 1.5020 0.073 Uiso 1 1 calc R . .
C14 C 0.13680(18) 0.6445(3) 1.4661(3) 0.0315(8) Uani 1 1 d . . .
H14A H 0.1087 0.5970 1.4590 0.038 Uiso 1 1 calc R . .
H14B H 0.1297 0.6923 1.5059 0.038 Uiso 1 1 calc R . .
C15 C -0.04045(17) 0.7433(3) 1.2977(3) 0.0282(8) Uani 1 1 d . . .
C16 C -0.0725(2) 0.7237(5) 1.3641(4) 0.0490(13) Uani 1 1 d . . .
H16A H -0.1150 0.7332 1.3224 0.074 Uiso 1 1 calc R . .
H16B H -0.0578 0.7621 1.4255 0.074 Uiso 1 1 calc R . .
H16C H -0.0655 0.6630 1.3873 0.074 Uiso 1 1 calc R . .
C17 C 0.08657(18) 0.9891(3) 1.0608(3) 0.0281(8) Uani 1 1 d . . .
C18 C 0.0792(3) 1.0784(3) 1.0958(4) 0.0497(13) Uani 1 1 d . . .
H18A H 0.0519 1.1119 1.0351 0.075 Uiso 1 1 calc R . .
H18B H 0.1177 1.1076 1.1275 0.075 Uiso 1 1 calc R . .
H18C H 0.0633 1.0740 1.1477 0.075 Uiso 1 1 calc R . .
C19 C 0.1607(2) 0.8541(3) 1.4709(3) 0.0346(9) Uani 1 1 d . . .
C20 C 0.1754(3) 0.9101(4) 1.5677(4) 0.0553(14) Uani 1 1 d . . .
H20A H 0.1544 0.8878 1.6070 0.083 Uiso 1 1 calc R . .
H20B H 0.1630 0.9701 1.5460 0.083 Uiso 1 1 calc R . .
H20C H 0.2180 0.9085 1.6124 0.083 Uiso 1 1 calc R . .
C21 C 0.27207(18) 0.8224(3) 1.2784(3) 0.0325(9) Uani 1 1 d . . .
C22 C 0.3335(2) 0.8523(5) 1.3007(5) 0.0576(15) Uani 1 1 d . . .
H22A H 0.3626 0.8133 1.3521 0.086 Uiso 1 1 calc R . .
H22B H 0.3396 0.9115 1.3288 0.086 Uiso 1 1 calc R . .
H22C H 0.3382 0.8514 1.2355 0.086 Uiso 1 1 calc R . .
C23 C 0.17649(18) 0.6196(3) 1.1646(3) 0.0304(8) Uani 1 1 d . . .
C24 C 0.1611(3) 0.5299(3) 1.1182(5) 0.0526(13) Uani 1 1 d . . .
H24A H 0.1907 0.4884 1.1639 0.079 Uiso 1 1 calc R . .
H24B H 0.1606 0.5295 1.0485 0.079 Uiso 1 1 calc R . .
H24C H 0.1220 0.5134 1.1118 0.079 Uiso 1 1 calc R . .
C25 C 0.0161(2) 0.6012(3) 1.1779(3) 0.0324(9) Uani 1 1 d . . .
H25A H -0.0203 0.6022 1.1884 0.039 Uiso 1 1 calc R . .
H25B H 0.0489 0.5796 1.2432 0.039 Uiso 1 1 calc R . .
C26 C 0.00763(19) 0.5423(3) 1.0876(3) 0.0304(8) Uani 1 1 d . . .
C27 C 0.0073(3) 0.4523(3) 1.0892(4) 0.0434(11) Uani 1 1 d . . .
H27A H 0.0119 0.4220 1.1508 0.052 Uiso 1 1 calc R . .
C28 C 0.0000 0.4077(5) 1.0000 0.055(2) Uani 1 2 d S . .
H28A H 0.0000 0.3459 1.0000 0.066 Uiso 1 2 calc SR . .
Cl1 Cl 0.00360(19) 0.2321(2) 1.1844(3) 0.1293(11) Uani 1 1 d . . .
Cl2 Cl -0.11897(18) 0.2523(7) 1.0785(3) 0.238(4) Uani 1 1 d . . .
C29 C -0.0541(7) 0.2120(19) 1.1812(14) 0.240(14) Uani 1 1 d . . .
H29A H -0.0534 0.2328 1.2479 0.287 Uiso 1 1 calc R . .
H29B H -0.0577 0.1479 1.1808 0.287 Uiso 1 1 calc R . .
Cl3 Cl -0.18503(15) 0.57968(16) 1.13530(17) 0.1084(9) Uani 1 1 d . . .
Cl4 Cl -0.23974(11) 0.7404(3) 1.1603(2) 0.1218(11) Uani 1 1 d . . .
C30 C -0.2058(3) 0.6860(5) 1.0915(5) 0.0700(19) Uani 1 1 d . . .
H30A H -0.2335 0.6847 1.0159 0.084 Uiso 1 1 calc R . .
H30B H -0.1703 0.7190 1.0993 0.084 Uiso 1 1 calc R . .
Cl5 Cl 0.33852(14) 0.8139(2) 1.7314(3) 0.1251(10) Uani 1 1 d . . .
Cl6 Cl 0.39483(16) 0.9063(3) 1.6106(3) 0.0720(13) Uani 0.550(10) 1 d P B 1
C31 C 0.3292(5) 0.9028(8) 1.6256(9) 0.058(3) Uani 0.550(10) 1 d P B 1
H31A H 0.2955 0.8881 1.5579 0.069 Uiso 0.550(10) 1 calc PR B 1
H31B H 0.3215 0.9602 1.6488 0.069 Uiso 0.550(10) 1 calc PR B 1
Cl6' Cl 0.3621(4) 0.9372(5) 1.6364(5) 0.122(5) Uani 0.450(10) 1 d P B 2
C31' C 0.3498(6) 0.8277(9) 1.6358(13) 0.060(4) Uani 0.450(10) 1 d P B 2
H31C H 0.3152 0.8100 1.5708 0.072 Uiso 0.450(10) 1 calc PR B 2
H31D H 0.3848 0.7943 1.6417 0.072 Uiso 0.450(10) 1 calc PR B 2
Cl7 Cl -0.0374(5) 1.4864(9) 1.3568(13) 0.171(7) Uani 0.50 1 d P C 1
Cl7' Cl 0.0238(6) 1.5042(10) 1.5889(15) 0.183(7) Uani 0.50 1 d P . 2
C32 C 0.0000 1.4379(11) 1.5000 0.187(12) Uani 1 2 d S . .
H32B H 0.0283 1.4017 1.4902 0.224 Uiso 0.50 1 d PR C .
H32A H 0.0325 1.4018 1.5059 0.224 Uiso 0.50 1 d PR . .
N4 N 0.0000 1.2187(5) 1.5000 0.071(2) Uani 1 2 d S . .
O19 O 0.0000 1.1447(11) 1.5000 0.148(3) Uiso 1 2 d S D .
O20 O -0.0552(10) 1.2444(15) 1.4621(17) 0.148(3) Uiso 0.50 1 d P D 1
O20' O -0.0263(10) 1.2425(15) 1.5530(18) 0.148(3) Uiso 0.50 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O3 Fe1 O3 112.72(17) 2_557 .
O3 Fe1 O18 95.57(11) 2_557 2_557
O3 Fe1 O18 100.56(11) . 2_557
O3 Fe1 O18 100.56(11) 2_557 .
O3 Fe1 O18 95.57(11) . .
O18 Fe1 O18 150.69(15) 2_557 .
O3 Fe1 N3 123.64(8) 2_557 .
O3 Fe1 N3 123.64(9) . .
O18 Fe1 N3 75.34(8) 2_557 .
O18 Fe1 N3 75.34(8) . .
O2 Fe2 O3 103.42(11) . 2_557
O2 Fe2 O15 175.21(12) . 2_557
O3 Fe2 O15 78.56(10) 2_557 2_557
O2 Fe2 O11 94.64(11) . .
O3 Fe2 O11 161.91(11) 2_557 .
O15 Fe2 O11 83.51(11) 2_557 .
O2 Fe2 O6 88.63(12) . .
O3 Fe2 O6 91.83(11) 2_557 .
O15 Fe2 O6 86.95(12) 2_557 .
O11 Fe2 O6 89.52(13) . .
O2 Fe2 O12 91.55(12) . .
O3 Fe2 O12 88.65(12) 2_557 .
O15 Fe2 O12 92.86(12) 2_557 .
O11 Fe2 O12 89.94(14) . .
O6 Fe2 O12 179.44(13) . .
O2 Fe2 Fe5 138.95(8) . 2_557
O3 Fe2 Fe5 39.79(7) 2_557 2_557
O15 Fe2 Fe5 41.45(7) 2_557 2_557
O11 Fe2 Fe5 123.43(8) . 2_557
O6 Fe2 Fe5 77.98(8) . 2_557
O12 Fe2 Fe5 102.21(8) . 2_557
O2 Fe3 O1 97.91(11) . .
O2 Fe3 O18 92.73(11) . .
O1 Fe3 O18 90.11(11) . .
O2 Fe3 O17 79.61(11) . .
O1 Fe3 O17 175.83(12) . .
O18 Fe3 O17 93.34(11) . .
O2 Fe3 O4 167.67(11) . .
O1 Fe3 O4 93.76(11) . .
O18 Fe3 O4 91.19(11) . .
O17 Fe3 O4 88.50(11) . .
O2 Fe3 O9 91.86(12) . .
O1 Fe3 O9 89.22(11) . .
O18 Fe3 O9 175.41(12) . .
O17 Fe3 O9 87.52(12) . .
O4 Fe3 O9 84.33(12) . .
O2 Fe3 Fe4 39.26(7) . .
O1 Fe3 Fe4 134.00(8) . .
O18 Fe3 Fe4 104.50(8) . .
O17 Fe3 Fe4 42.66(8) . .
O4 Fe3 Fe4 128.42(8) . .
O9 Fe3 Fe4 79.15(8) . .
O2 Fe4 O10 98.93(12) . .
O2 Fe4 O17 81.66(11) . .
O10 Fe4 O17 175.25(16) . .
O2 Fe4 O13 94.68(12) . .
O10 Fe4 O13 91.33(18) . .
O17 Fe4 O13 93.32(14) . .
O2 Fe4 O8 94.75(12) . .
O10 Fe4 O8 86.27(16) . .
O17 Fe4 O8 88.99(12) . .
O13 Fe4 O8 170.53(13) . .
O2 Fe4 N2 159.25(13) . .
O10 Fe4 N2 101.55(13) . .
O17 Fe4 N2 77.65(12) . .
O13 Fe4 N2 88.14(13) . .
O8 Fe4 N2 83.37(13) . .
O2 Fe4 Fe3 40.56(8) . .
O10 Fe4 Fe3 135.60(11) . .
O17 Fe4 Fe3 43.50(7) . .
O13 Fe4 Fe3 106.28(11) . .
O8 Fe4 Fe3 81.65(9) . .
N2 Fe4 Fe3 119.05(10) . .
O3 Fe5 O1 98.72(11) . .
O3 Fe5 O15 80.43(11) . .
O1 Fe5 O15 179.12(12) . .
O3 Fe5 O5 102.99(13) . .
O1 Fe5 O5 90.18(11) . .
O15 Fe5 O5 89.79(11) . .
O3 Fe5 O7 92.91(11) . 2_557
O1 Fe5 O7 88.41(11) . 2_557
O15 Fe5 O7 91.85(12) . 2_557
O5 Fe5 O7 164.06(12) . 2_557
O3 Fe5 N1 156.27(12) . .
O1 Fe5 N1 103.64(12) . .
O15 Fe5 N1 77.23(12) . .
O5 Fe5 N1 84.95(13) . .
O7 Fe5 N1 79.97(12) 2_557 .
O3 Fe5 Fe2 40.42(7) . 2_557
O1 Fe5 Fe2 136.46(8) . 2_557
O15 Fe5 Fe2 42.79(8) . 2_557
O5 Fe5 Fe2 110.05(9) . 2_557
O7 Fe5 Fe2 81.44(8) 2_557 2_557
N1 Fe5 Fe2 115.86(9) . 2_557
C1 N1 C5 118.1(4) . .
C1 N1 Fe5 131.1(3) . .
C5 N1 Fe5 110.6(3) . .
C12 N2 C8 118.6(4) . .
C12 N2 Fe4 111.0(3) . .
C8 N2 Fe4 130.4(3) . .
C26 N3 C26 122.0(5) . 2_557
C26 N3 Fe1 119.0(2) . .
C26 N3 Fe1 119.0(2) 2_557 .
Fe5 O1 Fe3 125.13(14) . .
Fe2 O2 Fe4 121.95(14) . .
Fe2 O2 Fe3 134.18(13) . .
Fe4 O2 Fe3 100.19(12) . .
Fe1 O3 Fe5 125.80(13) . .
Fe1 O3 Fe2 134.41(14) . 2_557
Fe5 O3 Fe2 99.79(11) . 2_557
C15 O4 Fe3 126.7(2) . .
C15 O5 Fe5 135.6(3) . .
C17 O6 Fe2 129.3(2) . .
C17 O7 Fe5 126.0(3) . 2_557
C19 O8 Fe4 125.2(3) . .
C19 O9 Fe3 127.9(3) . .
C21 O10 Fe4 131.1(3) . .
C21 O11 Fe2 133.7(3) . .
C23 O12 Fe2 130.8(3) . .
C23 O13 Fe4 128.0(3) . .
C6 O14 H6C 39.4 . .
C7 O15 Fe5 120.0(3) . .
C7 O15 Fe2 125.5(3) . 2_557
Fe5 O15 Fe2 95.76(11) . 2_557
C14 O17 Fe4 116.4(2) . .
C14 O17 Fe3 129.5(2) . .
Fe4 O17 Fe3 93.84(11) . .
C25 O18 Fe3 117.6(2) . .
C25 O18 Fe1 117.9(2) . .
Fe3 O18 Fe1 124.44(13) . .
N1 C1 C2 121.5(4) . .
N1 C1 C6 118.6(4) . .
C2 C1 C6 119.9(4) . .
C3 C2 C1 119.7(5) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C4 C3 C2 119.1(5) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 119.0(4) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 122.6(4) . .
N1 C5 C7 117.5(4) . .
C4 C5 C7 119.9(4) . .
O14 C6 O14' 128.2(8) . .
O14 C6 C1 109.0(5) . .
O14' C6 C1 111.7(7) . .
O14 C6 H6A 109.9 . .
O14' C6 H6A 84.8 . .
C1 C6 H6A 109.9 . .
O14 C6 H6B 109.9 . .
O14' C6 H6B 25.1 . .
C1 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
O14 C6 H6C 25.6 . .
O14' C6 H6C 108.1 . .
C1 C6 H6C 110.2 . .
H6A C6 H6C 128.9 . .
H6B C6 H6C 86.2 . .
O14 C6 H6D 85.5 . .
O14' C6 H6D 108.6 . .
C1 C6 H6D 110.0 . .
H6A C6 H6D 26.6 . .
H6B C6 H6D 128.9 . .
H6C C6 H6D 108.2 . .
O15 C7 C5 111.2(3) . .
O15 C7 H7A 109.4 . .
C5 C7 H7A 109.4 . .
O15 C7 H7B 109.4 . .
C5 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 121.6(5) . .
N2 C8 C13 115.5(4) . .
C9 C8 C13 122.9(4) . .
C8 C9 C10 119.4(4) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C11 C10 C9 119.5(4) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 119.1(5) . .
C10 C11 H11A 120.4 . .
C12 C11 H11A 120.4 . .
N2 C12 C11 121.8(4) . .
N2 C12 C14 116.7(3) . .
C11 C12 C14 121.4(4) . .
O16 C13 C8 111.8(5) . .
O16 C13 H13A 109.3 . .
C8 C13 H13A 109.3 . .
O16 C13 H13B 109.3 . .
C8 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
O17 C14 C12 110.9(3) . .
O17 C14 H14A 109.5 . .
C12 C14 H14A 109.5 . .
O17 C14 H14B 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 108.0 . .
O4 C15 O5 125.4(3) . .
O4 C15 C16 117.5(4) . .
O5 C15 C16 117.1(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 O6 125.0(4) . .
O7 C17 C18 118.1(4) . .
O6 C17 C18 116.9(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 O8 125.6(4) . .
O9 C19 C20 117.6(4) . .
O8 C19 C20 116.7(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 O11 125.4(4) . .
O10 C21 C22 116.9(4) . .
O11 C21 C22 117.8(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O12 C23 O13 125.5(4) . .
O12 C23 C24 117.6(4) . .
O13 C23 C24 116.9(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O18 C25 C26 108.7(3) . .
O18 C25 H25A 109.9 . .
C26 C25 H25A 109.9 . .
O18 C25 H25B 109.9 . .
C26 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
N3 C26 C27 120.0(4) . .
N3 C26 C25 113.9(4) . .
C27 C26 C25 126.0(4) . .
C28 C27 C26 118.9(4) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C27 120.1(6) . 2_557
C27 C28 H28A 119.9 . .
C27 C28 H28A 119.9 2_557 .
Cl1 C29 Cl2 120.0(12) . .
Cl1 C29 H29A 107.3 . .
Cl2 C29 H29A 107.3 . .
Cl1 C29 H29B 107.3 . .
Cl2 C29 H29B 107.3 . .
H29A C29 H29B 106.9 . .
Cl3 C30 Cl4 113.1(4) . .
Cl3 C30 H30A 109.0 . .
Cl4 C30 H30A 109.0 . .
Cl3 C30 H30B 109.0 . .
Cl4 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C31' Cl5 C31 39.5(6) . .
Cl6 C31 Cl5 108.0(6) . .
Cl6 C31 H31A 110.1 . .
Cl5 C31 H31A 110.1 . .
Cl6 C31 H31B 110.1 . .
Cl5 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
Cl5 C31' Cl6' 103.7(9) . .
Cl5 C31' H31C 111.0 . .
Cl6' C31' H31C 111.0 . .
Cl5 C31' H31D 111.0 . .
Cl6' C31' H31D 111.0 . .
H31C C31' H31D 109.0 . .
C32 Cl7' Cl7' 42.0(8) . 2_558
Cl7' C32 Cl7' 95.9(17) . 2_558
Cl7' C32 Cl7 19.7(10) . 2_558
Cl7' C32 Cl7 115.7(12) 2_558 2_558
Cl7' C32 Cl7 115.7(12) . .
Cl7' C32 Cl7 19.7(10) 2_558 .
Cl7 C32 Cl7 135.4(14) 2_558 .
Cl7' C32 H32B 117.3 . .
Cl7' C32 H32B 108.5 2_558 .
Cl7 C32 H32B 108.4 2_558 .
Cl7 C32 H32B 97.1 . .
Cl7' C32 H32A 107.6 . .
Cl7' C32 H32A 118.1 2_558 .
Cl7 C32 H32A 97.1 2_558 .
Cl7 C32 H32A 108.4 . .
H32B C32 H32A 11.9 . .
O19 N4 O20' 107.0(11) . .
O19 N4 O20' 107.0(11) . 2_558
O20' N4 O20' 146(2) . 2_558
O19 N4 O20 107.5(10) . 2_558
O20' N4 O20 114.1(12) . 2_558
O20' N4 O20 54.2(11) 2_558 2_558
O19 N4 O20 107.5(10) . .
O20' N4 O20 54.2(11) . .
O20' N4 O20 114.1(12) 2_558 .
O20 N4 O20 145(2) 2_558 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.844(3) 2_557
Fe1 O3 1.844(2) .
Fe1 O18 2.051(3) 2_557
Fe1 O18 2.051(3) .
Fe1 N3 2.084(5) .
Fe2 O2 1.866(3) .
Fe2 O3 1.960(3) 2_557
Fe2 O15 2.034(3) 2_557
Fe2 O11 2.065(3) .
Fe2 O6 2.074(3) .
Fe2 O12 2.086(3) .
Fe2 Fe5 2.9796(7) 2_557
Fe3 O2 1.942(3) .
Fe3 O1 1.962(3) .
Fe3 O18 2.008(3) .
Fe3 O17 2.028(3) .
Fe3 O4 2.041(3) .
Fe3 O9 2.077(3) .
Fe3 Fe4 2.9393(7) .
Fe4 O2 1.890(2) .
Fe4 O10 1.989(3) .
Fe4 O17 1.996(3) .
Fe4 O13 2.026(4) .
Fe4 O8 2.053(3) .
Fe4 N2 2.208(3) .
Fe5 O3 1.935(3) .
Fe5 O1 1.948(3) .
Fe5 O15 1.982(3) .
Fe5 O5 2.029(3) .
Fe5 O7 2.051(3) 2_557
Fe5 N1 2.253(3) .
Fe5 Fe2 2.9796(7) 2_557
N1 C1 1.350(6) .
N1 C5 1.352(6) .
N2 C12 1.343(6) .
N2 C8 1.360(6) .
N3 C26 1.336(5) .
N3 C26 1.336(5) 2_557
O3 Fe2 1.960(3) 2_557
O4 C15 1.249(5) .
O5 C15 1.267(5) .
O6 C17 1.270(5) .
O7 C17 1.261(5) .
O7 Fe5 2.051(3) 2_557
O8 C19 1.280(6) .
O9 C19 1.250(5) .
O10 C21 1.246(6) .
O11 C21 1.249(5) .
O12 C23 1.236(5) .
O13 C23 1.253(5) .
O14 C6 1.413(4) .
O14 H6C 0.6734 .
O14' C6 1.424(5) .
O15 C7 1.407(5) .
O15 Fe2 2.034(3) 2_557
O16 C13 1.416(6) .
O17 C14 1.396(5) .
O18 C25 1.420(5) .
C1 C2 1.392(7) .
C1 C6 1.499(7) .
C2 C3 1.380(8) .
C2 H2A 0.9500 .
C3 C4 1.369(8) .
C3 H3A 0.9500 .
C4 C5 1.390(6) .
C4 H4A 0.9500 .
C5 C7 1.510(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 H6C 0.9900 .
C6 H6D 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.367(7) .
C8 C13 1.501(8) .
C9 C10 1.391(8) .
C9 H9A 0.9500 .
C10 C11 1.356(7) .
C10 H10A 0.9500 .
C11 C12 1.393(6) .
C11 H11A 0.9500 .
C12 C14 1.506(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.511(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.500(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.522(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.508(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.505(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.503(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.385(6) .
C27 C28 1.378(6) .
C27 H27A 0.9500 .
C28 C27 1.378(6) 2_557
C28 H28A 0.9500 .
Cl1 C29 1.465(16) .
Cl2 C29 1.758(19) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
Cl3 C30 1.748(9) .
Cl4 C30 1.761(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
Cl5 C31' 1.514(17) .
Cl5 C31 1.966(14) .
Cl6 C31 1.754(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
Cl6' C31' 1.714(15) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
Cl7 C32 1.972(16) .
Cl7' C32 1.524(19) .
Cl7' Cl7' 2.26(4) 2_558
C32 Cl7' 1.524(19) 2_558
C32 Cl7 1.972(16) 2_558
C32 H32B 0.9599 .
C32 H32A 0.9601 .
N4 O19 1.139(17) .
N4 O20' 1.25(2) .
N4 O20' 1.25(2) 2_558
N4 O20 1.31(2) 2_558
N4 O20 1.31(2) .
