#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333734.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_4333734
loop_
_publ_author_name
'Evangelia S. Koumousi'
'Anastasia Routzomani'
'Tu N. Nguyen'
'Dimosthenis P. Giannopoulos'
'Catherine P. Raptopoulou'
'Vassilis Psycharis'
'George Christou'
'Theocharis C. Stamatatos'
_publ_section_title
;
 2-Pyrrolyloximes in High-Nuclearity Transition-Metal Cluster Chemistry:
 Fe10 and Fe12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1176
_journal_page_last               1178
_journal_paper_doi               10.1021/ic3023908
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C94.4 H159.8 Fe10 N10.2 O41.6'
_chemical_formula_weight         2661.82
_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                105.1950(10)
_cell_angle_beta                 92.8840(10)
_cell_angle_gamma                113.1850(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5678(3)
_cell_length_b                   15.6628(3)
_cell_length_c                   18.6330(3)
_cell_measurement_reflns_used    32983
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      6.50
_cell_volume                     3459.66(12)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42033
_diffrn_reflns_theta_full        60.99
_diffrn_reflns_theta_max         60.99
_diffrn_reflns_theta_min         6.50
_exptl_absorpt_coefficient_mu    8.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   'empirical and numerical'
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10090
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2966
_reflns_number_gt                5941
_reflns_number_total             10090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3023908_si_002.cif
_cod_data_source_block           xsar88c
_cod_original_formula_sum        'C94.40 H159.80 Fe10 N10.20 O41.60'
_cod_database_code               4333734
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 0.33291(10) -0.40286(9) 0.29766(7) 0.0597(4) Uani 1 1 d .
Fe2 Fe 0.45852(10) -0.25754(9) 0.20872(6) 0.0571(4) Uani 1 1 d .
Fe3 Fe 0.36520(10) -0.16859(8) 0.36097(6) 0.0536(4) Uani 1 1 d .
Fe4 Fe 0.54948(10) -0.04047(9) 0.27110(6) 0.0572(4) Uani 1 1 d .
Fe5 Fe 0.54815(10) 0.06409(8) 0.44518(6) 0.0522(4) Uani 1 1 d .
O1 O 0.2773(4) -0.5236(4) 0.3429(3) 0.0709(16) Uani 1 1 d .
O2 O 0.3615(5) -0.3724(4) 0.4143(3) 0.0668(15) Uani 1 1 d .
C1 C 0.3124(7) -0.4611(7) 0.4089(4) 0.073(2) Uani 1 1 d D
C2 C 0.2667(10) -0.4912(7) 0.4757(6) 0.163(5) Uani 1 1 d D
C3 C 0.2438(11) -0.5983(7) 0.4647(7) 0.128(5) Uani 1 1 d D
H3A H 0.2558 -0.6271 0.4144 0.167 Uiso 1 1 calc R
H3B H 0.1681 -0.6344 0.4695 0.167 Uiso 1 1 calc R
H3C H 0.2928 -0.6018 0.5032 0.167 Uiso 1 1 calc R
C4 C 0.3191(11) -0.4210(8) 0.5469(5) 0.124(4) Uani 1 1 d D
H4A H 0.2806 -0.4431 0.5862 0.161 Uiso 1 1 calc R
H4B H 0.3184 -0.3586 0.5470 0.161 Uiso 1 1 calc R
H4C H 0.3945 -0.4126 0.5567 0.161 Uiso 1 1 calc R
C5 C 0.1447(12) -0.4972(16) 0.4686(12) 0.329 Uani 1 1 d D
H5A H 0.0918 -0.5656 0.4545 0.428 Uiso 1 1 calc R
H5B H 0.1334 -0.4686 0.4298 0.428 Uiso 1 1 calc R
H5C H 0.1348 -0.4611 0.5172 0.428 Uiso 1 1 calc R
O3 O 0.1830(5) -0.4118(4) 0.3017(3) 0.0770(17) Uani 1 1 d .
O4 O 0.2025(4) -0.2600(4) 0.3522(3) 0.0656(15) Uani 1 1 d .
C6 C 0.1443(6) -0.3501(6) 0.3227(5) 0.064(2) Uani 1 1 d .
C7 C 0.0212(8) -0.3895(8) 0.3060(6) 0.095(3) Uani 1 1 d .
C8 C -0.0171(9) -0.4285(10) 0.2211(7) 0.132(5) Uani 1 1 d .
H8A H -0.0960 -0.4679 0.2100 0.171 Uiso 1 1 calc R
H8B H 0.0196 -0.4689 0.1980 0.171 Uiso 1 1 calc R
H8C H 0.0005 -0.3737 0.2005 0.171 Uiso 1 1 calc R
C9 C -0.0282(11) -0.4733(10) 0.3392(10) 0.160(6) Uani 1 1 d .
H9A H -0.1062 -0.4906 0.3379 0.208 Uiso 1 1 calc R
H9B H 0.0079 -0.4532 0.3915 0.208 Uiso 1 1 calc R
H9C H -0.0182 -0.5301 0.3094 0.208 Uiso 1 1 calc R
C10 C -0.0193(8) -0.3102(9) 0.3414(7) 0.125(4) Uani 1 1 d .
H10A H -0.0962 -0.3418 0.3457 0.163 Uiso 1 1 calc R
H10B H -0.0113 -0.2683 0.3092 0.163 Uiso 1 1 calc R
H10C H 0.0239 -0.2705 0.3917 0.163 Uiso 1 1 calc R
O5 O 0.2781(5) -0.4805(4) 0.1863(3) 0.0720(16) Uani 1 1 d .
O6 O 0.3250(5) -0.3567(4) 0.1368(3) 0.0707(16) Uani 1 1 d .
C11 C 0.2735(7) -0.4451(8) 0.1321(5) 0.069(2) Uani 1 1 d .
C12 C 0.2037(10) -0.5184(7) 0.0562(6) 0.089(3) Uani 1 1 d .
C13 C 0.2107(16) -0.4648(11) -0.0024(8) 0.186(8) Uani 1 1 d .
H13A H 0.2865 -0.4347 -0.0094 0.242 Uiso 1 1 calc R
H13B H 0.1846 -0.4141 0.0151 0.242 Uiso 1 1 calc R
H13C H 0.1655 -0.5113 -0.0505 0.242 Uiso 1 1 calc R
C14 C 0.2237(16) -0.6061(13) 0.0368(9) 0.201(7) Uani 1 1 d .
H14A H 0.3050 -0.5838 0.0344 0.261 Uiso 1 1 d .
H14B H 0.1852 -0.6477 -0.0143 0.261 Uiso 1 1 d .
H14C H 0.2068 -0.6394 0.0730 0.261 Uiso 1 1 d .
C15 C 0.0886(14) -0.5495(15) 0.0635(9) 0.210(10) Uani 1 1 d .
H15A H 0.0719 -0.5884 0.0985 0.273 Uiso 1 1 calc R
H15B H 0.0430 -0.5890 0.0140 0.273 Uiso 1 1 calc R
H15C H 0.0741 -0.4919 0.0831 0.273 Uiso 1 1 calc R
O7 O 0.4686(5) -0.4249(4) 0.2869(3) 0.0713(16) Uani 1 1 d .
O8 O 0.5208(5) -0.3553(4) 0.1971(3) 0.0649(15) Uani 1 1 d .
C16 C 0.5250(7) -0.4070(6) 0.2367(5) 0.072(2) Uani 1 1 d D
C17 C 0.5991(6) -0.4584(6) 0.2169(5) 0.064(2) Uani 1 1 d D
C18 C 0.7052(8) -0.3890(8) 0.1996(7) 0.117(4) Uani 1 1 d D
H18A H 0.7343 -0.3258 0.2392 0.152 Uiso 1 1 calc R
H18B H 0.6906 -0.3799 0.1507 0.152 Uiso 1 1 calc R
H18C H 0.7586 -0.4169 0.1977 0.152 Uiso 1 1 calc R
C19 C 0.5406(9) -0.5511(7) 0.1587(7) 0.122(4) Uani 1 1 d D
H19A H 0.5790 -0.5926 0.1583 0.159 Uiso 1 1 calc R
H19B H 0.5362 -0.5401 0.1094 0.159 Uiso 1 1 calc R
H19C H 0.4670 -0.5833 0.1688 0.159 Uiso 1 1 calc R
C20 C 0.6356(9) -0.4833(8) 0.2868(6) 0.098(3) Uani 1 1 d D
H20A H 0.6778 -0.4228 0.3279 0.127 Uiso 1 1 calc R
H20B H 0.6806 -0.5189 0.2728 0.127 Uiso 1 1 calc R
H20C H 0.5711 -0.5239 0.3036 0.127 Uiso 1 1 calc R
O9 O 0.5143(5) -0.2189(4) 0.1183(3) 0.0692(16) Uani 1 1 d .
O10 O 0.5840(5) -0.0543(4) 0.1635(3) 0.0656(15) Uani 1 1 d .
C21 C 0.5640(7) -0.1326(7) 0.1118(4) 0.060(2) Uani 1 1 d .
C22 C 0.5992(9) -0.1280(6) 0.0376(5) 0.077(3) Uani 1 1 d .
C23 C 0.6798(12) -0.0306(9) 0.0407(6) 0.131(5) Uani 1 1 d .
H23A H 0.6541 0.0185 0.0649 0.171 Uiso 1 1 calc R
H23B H 0.6896 -0.0285 -0.0107 0.171 Uiso 1 1 calc R
H23C H 0.7494 -0.0167 0.0699 0.171 Uiso 1 1 calc R
C24 C 0.4943(13) -0.1609(14) -0.0173(7) 0.172(7) Uani 1 1 d .
H24A H 0.4584 -0.1180 0.0012 0.223 Uiso 1 1 calc R
H24B H 0.4455 -0.2281 -0.0210 0.223 Uiso 1 1 calc R
H24C H 0.5116 -0.1575 -0.0672 0.223 Uiso 1 1 calc R
C25 C 0.6485(13) -0.1996(10) 0.0083(8) 0.138(5) Uani 1 1 d .
H25A H 0.5922 -0.2665 -0.0039 0.179 Uiso 1 1 calc R
H25B H 0.7072 -0.1892 0.0470 0.179 Uiso 1 1 calc R
H25C H 0.6778 -0.1894 -0.0373 0.179 Uiso 1 1 calc R
O11 O 0.4938(5) 0.0593(4) 0.2679(3) 0.0681(15) Uani 1 1 d .
O12 O 0.4846(5) 0.1274(4) 0.3868(3) 0.0649(15) Uani 1 1 d .
C26 C 0.4629(7) 0.1121(6) 0.3169(5) 0.063(2) Uani 1 1 d .
C27 C 0.3945(8) 0.1581(7) 0.2885(5) 0.075(3) Uani 1 1 d .
C28 C 0.3057(14) 0.0862(11) 0.2245(9) 0.190(6) Uani 1 1 d .
H28A H 0.2805 0.0212 0.2307 0.246 Uiso 1 1 calc R
H28B H 0.3333 0.0851 0.1768 0.246 Uiso 1 1 calc R
H28C H 0.2450 0.1052 0.2238 0.246 Uiso 1 1 calc R
C29 C 0.373(2) 0.2231(18) 0.3500(12) 0.267(7) Uani 1 1 d .
C30 C 0.4671(16) 0.2318(14) 0.2531(12) 0.205(9) Uani 1 1 d .
H30A H 0.4462 0.2059 0.1980 0.267 Uiso 1 1 calc R
H30B H 0.5432 0.2442 0.2673 0.267 Uiso 1 1 calc R
H30C H 0.4590 0.2929 0.2711 0.267 Uiso 1 1 calc R
O13 O 0.7026(5) 0.0598(4) 0.3090(3) 0.0721(16) Uani 1 1 d .
O14 O 0.7001(5) 0.1274(4) 0.4285(3) 0.0712(16) Uani 1 1 d .
C31 C 0.7502(8) 0.1204(6) 0.3747(5) 0.070(2) Uani 1 1 d .
C32 C 0.8703(5) 0.1824(7) 0.3879(5) 0.089(3) Uani 1 1 d .
C33 C 0.9128(6) 0.2254(13) 0.4711(5) 0.24(3) Uani 0.45(3) 1 calc PR
C34 C 0.8915(6) 0.2630(12) 0.3533(11) 0.18(2) Uani 0.45(3) 1 calc PR
C35 C 0.9267(6) 0.1209(8) 0.3524(12) 0.177(17) Uani 0.45(3) 1 calc PR
C33A C 0.9078(6) 0.1808(15) 0.3134(5) 0.26(4) Uani 0.55(3) 1 calc PR
C34A C 0.9291(6) 0.1432(10) 0.4312(12) 0.126(12) Uani 0.55(3) 1 calc PR
C35A C 0.8940(6) 0.2853(7) 0.4322(11) 0.121(12) Uani 0.55(3) 1 calc PR
O41 O 0.3999(4) -0.1529(4) 0.2121(3) 0.0620(14) Uani 1 1 d .
N41 N 0.3136(6) -0.1589(5) 0.2532(4) 0.0627(18) Uani 1 1 d .
N42 N 0.2628(7) -0.1881(6) 0.0860(4) 0.088(2) Uani 1 1 d .
H42N H 0.3274 -0.1878 0.0934 0.115 Uiso 1 1 calc R
C41 C 0.2231(9) -0.1710(6) 0.2170(5) 0.076(3) Uani 1 1 d .
H41 H 0.1655 -0.1750 0.2448 0.099 Uiso 1 1 calc R
C42 C 0.2013(8) -0.1788(7) 0.1399(5) 0.075(3) Uani 1 1 d .
C43 C 0.1019(10) -0.1838(9) 0.1031(6) 0.106(4) Uani 1 1 d .
H43 H 0.0412 -0.1823 0.1258 0.138 Uiso 1 1 calc R
C44 C 0.1123(14) -0.1912(12) 0.0284(8) 0.133(5) Uani 1 1 d .
H44 H 0.0622 -0.1919 -0.0095 0.173 Uiso 1 1 calc R
C45 C 0.2105(13) -0.1976(10) 0.0199(7) 0.126(5) Uani 1 1 d .
H45 H 0.2367 -0.2073 -0.0265 0.164 Uiso 1 1 calc R
O42 O 0.4049(4) 0.0009(3) 0.4839(3) 0.0523(13) Uani 1 1 d .
N43 N 0.3162(5) -0.0611(4) 0.4274(3) 0.0532(16) Uani 1 1 d .
N44 N 0.3234(7) 0.1279(6) 0.5314(4) 0.082(2) Uani 1 1 d .
H44N H 0.3892 0.1301 0.5380 0.107 Uiso 1 1 calc R
C46 C 0.2377(8) -0.0326(7) 0.4310(5) 0.073(2) Uani 1 1 d .
H46 H 0.1726 -0.0744 0.3956 0.095 Uiso 1 1 calc R
C47 C 0.2373(8) 0.0532(7) 0.4811(5) 0.080(3) Uani 1 1 d .
C48 C 0.1471(9) 0.0751(8) 0.4829(8) 0.109(4) Uani 1 1 d .
H48 H 0.0767 0.0373 0.4530 0.141 Uiso 1 1 calc R
C49 C 0.1859(10) 0.1695(8) 0.5415(7) 0.112(4) Uani 1 1 d .
H49 H 0.1433 0.2045 0.5570 0.146 Uiso 1 1 calc R
C50 C 0.2945(11) 0.2000(8) 0.5708(7) 0.111(4) Uani 1 1 d .
H50 H 0.3395 0.2582 0.6098 0.144 Uiso 1 1 calc R
O51 O 0.5962(4) -0.1478(4) 0.2668(3) 0.0600(14) Uani 1 1 d D
H51O H 0.612(7) -0.161(6) 0.306(3) 0.078 Uiso 1 1 d D
O52 O 0.4183(4) -0.1745(3) 0.4592(3) 0.0549(13) Uani 1 1 d D
H52O H 0.399(7) -0.232(3) 0.461(5) 0.071 Uiso 1 1 d D
O53 O 0.4983(4) -0.0535(3) 0.3629(2) 0.0504(12) Uani 1 1 d .
O54 O 0.3967(4) -0.2748(3) 0.2980(3) 0.0566(13) Uani 1 1 d .
N51 N 0.738(2) 0.339(3) 0.1694(15) 0.145(10) Uani 0.40 1 d P
C51 C 0.728(3) 0.2742(18) 0.1863(14) 0.090(9) Uani 0.40 1 d P
C52 C 0.6988(18) 0.190(2) 0.1898(15) 0.086(8) Uani 0.40 1 d P
N52 N 0.0081(11) -0.1039(11) 0.2889(9) 0.119(5) Uani 0.70 1 d P
C53 C -0.0672(14) -0.1080(10) 0.2585(10) 0.090(4) Uani 0.70 1 d P
C54 C -0.1659(13) -0.1174(12) 0.2088(12) 0.112(6) Uani 0.70 1 d P
O1W O 0.1668(19) -0.7178(16) 0.2071(12) 0.123(6) Uiso 0.40 1 d P
O2W O 0.067(3) -0.819(3) 0.166(2) 0.128(14) Uiso 0.20 1 d P
O3W O 0.087(4) -0.709(3) 0.217(3) 0.131(14) Uiso 0.20 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O54 Fe1 O3 96.7(2) . .
O54 Fe1 O7 95.0(2) . .
O3 Fe1 O7 167.9(2) . .
O54 Fe1 O5 104.0(2) . .
O3 Fe1 O5 86.4(3) . .
O7 Fe1 O5 87.5(2) . .
O54 Fe1 O2 96.0(2) . .
O3 Fe1 O2 90.0(2) . .
O7 Fe1 O2 92.1(2) . .
O5 Fe1 O2 159.9(2) . .
O54 Fe1 O1 158.0(2) . .
O3 Fe1 O1 83.8(2) . .
O7 Fe1 O1 86.6(2) . .
O5 Fe1 O1 98.0(2) . .
O2 Fe1 O1 62.0(2) . .
O54 Fe1 C1 126.6(3) . .
O3 Fe1 C1 85.2(3) . .
O7 Fe1 C1 90.5(3) . .
O5 Fe1 C1 129.3(3) . .
O2 Fe1 C1 30.6(2) . .
O1 Fe1 C1 31.4(2) . .
O54 Fe2 O51 93.7(2) . .
O54 Fe2 O6 94.8(2) . .
O51 Fe2 O6 170.3(2) . .
O54 Fe2 O8 97.4(2) . .
O51 Fe2 O8 93.3(2) . .
O6 Fe2 O8 90.3(2) . .
O54 Fe2 O9 169.3(2) . .
O51 Fe2 O9 84.6(2) . .
O6 Fe2 O9 86.2(2) . .
O8 Fe2 O9 93.2(2) . .
O54 Fe2 O41 87.9(2) . .
O51 Fe2 O41 86.1(2) . .
O6 Fe2 O41 89.4(2) . .
O8 Fe2 O41 174.6(2) . .
O9 Fe2 O41 81.4(2) . .
O52 Fe3 O53 94.1(2) . .
O52 Fe3 O54 96.3(2) . .
O53 Fe3 O54 100.5(2) . .
O52 Fe3 O4 97.6(2) . .
O53 Fe3 O4 161.1(2) . .
O54 Fe3 O4 93.0(2) . .
O52 Fe3 N41 177.8(2) . .
O53 Fe3 N41 83.8(2) . .
O54 Fe3 N41 83.3(2) . .
O4 Fe3 N41 84.7(2) . .
O52 Fe3 N43 85.0(2) . .
O53 Fe3 N43 84.1(2) . .
O54 Fe3 N43 175.1(2) . .
O4 Fe3 N43 82.2(2) . .
N41 Fe3 N43 95.5(2) . .
O53 Fe4 O13 101.8(2) . .
O53 Fe4 O11 92.6(2) . .
O13 Fe4 O11 92.9(2) . .
O53 Fe4 O51 89.2(2) . .
O13 Fe4 O51 91.0(2) . .
O11 Fe4 O51 175.3(2) . .
O53 Fe4 O10 169.0(2) . .
O13 Fe4 O10 87.7(2) . .
O11 Fe4 O10 92.5(2) . .
O51 Fe4 O10 85.0(2) . .
O53 Fe4 O41 88.4(2) . .
O13 Fe4 O41 169.0(2) . .
O11 Fe4 O41 90.7(2) . .
O51 Fe4 O41 85.0(2) . .
O10 Fe4 O41 81.7(2) . .
O53 Fe5 O14 98.9(2) . .
O53 Fe5 O12 92.5(2) . .
O14 Fe5 O12 96.6(2) . .
O53 Fe5 O52 170.2(2) . 2_656
O14 Fe5 O52 89.8(2) . 2_656
O12 Fe5 O52 91.1(2) . 2_656
O53 Fe5 O42 87.36(19) . .
O14 Fe5 O42 168.3(2) . .
O12 Fe5 O42 92.9(2) . .
O52 Fe5 O42 83.33(19) 2_656 .
O53 Fe5 O42 91.0(2) . 2_656
O14 Fe5 O42 91.2(2) . 2_656
O12 Fe5 O42 170.9(2) . 2_656
O52 Fe5 O42 84.19(19) 2_656 2_656
O42 Fe5 O42 78.8(2) . 2_656
C1 O1 Fe1 87.8(5) . .
C1 O2 Fe1 91.7(5) . .
O2 C1 O1 118.4(7) . .
O2 C1 C2 120.2(8) . .
O1 C1 C2 119.0(8) . .
O2 C1 Fe1 57.6(4) . .
O1 C1 Fe1 60.9(4) . .
C2 C1 Fe1 161.3(7) . .
C4 C2 C1 114.6(8) . .
C4 C2 C3 119.3(9) . .
C1 C2 C3 109.9(8) . .
C4 C2 C5 103.3(10) . .
C1 C2 C5 106.3(9) . .
C3 C2 C5 101.3(9) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 O3 Fe1 134.2(5) . .
C6 O4 Fe3 135.0(5) . .
O3 C6 O4 123.3(7) . .
O3 C6 C7 115.9(7) . .
O4 C6 C7 120.8(8) . .
C6 C7 C8 109.3(9) . .
C6 C7 C9 108.8(10) . .
C8 C7 C9 108.6(10) . .
C6 C7 C10 112.0(8) . .
C8 C7 C10 109.8(11) . .
C9 C7 C10 108.3(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 O5 Fe1 126.0(6) . .
C11 O6 Fe2 128.2(6) . .
O6 C11 O5 124.2(8) . .
O6 C11 C12 119.4(9) . .
O5 C11 C12 116.4(9) . .
C14 C12 C15 106.9(14) . .
C14 C12 C13 118.6(13) . .
C15 C12 C13 101.0(14) . .
C14 C12 C11 111.5(10) . .
C15 C12 C11 108.4(9) . .
C13 C12 C11 109.5(9) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 106.7 . .
C12 C14 H14B 109.8 . .
H14A C14 H14B 105.9 . .
C12 C14 H14C 112.4 . .
H14A C14 H14C 108.9 . .
H14B C14 H14C 112.8 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O7 Fe1 124.2(6) . .
C16 O8 Fe2 131.8(5) . .
O8 C16 O7 125.8(8) . .
O8 C16 C17 115.6(8) . .
O7 C16 C17 118.4(8) . .
C19 C17 C16 110.3(7) . .
C19 C17 C18 115.5(8) . .
C16 C17 C18 109.9(7) . .
C19 C17 C20 105.8(8) . .
C16 C17 C20 110.3(7) . .
C18 C17 C20 104.8(8) . .
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 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 O9 Fe2 129.0(5) . .
C21 O10 Fe4 127.1(5) . .
O10 C21 O9 124.3(7) . .
O10 C21 C22 119.5(8) . .
O9 C21 C22 116.2(7) . .
C23 C22 C21 113.0(8) . .
C23 C22 C25 107.4(10) . .
C21 C22 C25 112.0(8) . .
C23 C22 C24 112.1(11) . .
C21 C22 C24 105.0(9) . .
C25 C22 C24 107.2(11) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O11 Fe4 133.0(5) . .
C26 O12 Fe5 131.1(5) . .
O12 C26 O11 123.6(8) . .
O12 C26 C27 118.9(7) . .
O11 C26 C27 117.5(7) . .
C29 C27 C28 120.6(14) . .
C29 C27 C30 99.7(15) . .
C28 C27 C30 103.5(12) . .
C29 C27 C26 111.9(11) . .
C28 C27 C26 111.9(8) . .
C30 C27 C26 107.2(9) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 O13 Fe4 131.3(6) . .
C31 O14 Fe5 136.6(6) . .
O14 C31 O13 121.9(8) . .
O14 C31 C32 118.9(7) . .
O13 C31 C32 119.1(7) . .
N41 O41 Fe2 115.4(4) . .
N41 O41 Fe4 112.9(4) . .
Fe2 O41 Fe4 91.6(2) . .
C41 N41 O41 117.2(7) . .
C41 N41 Fe3 135.5(6) . .
O41 N41 Fe3 106.3(5) . .
C45 N42 C42 109.6(11) . .
C45 N42 H42N 125.2 . .
C42 N42 H42N 125.2 . .
N41 C41 C42 126.3(10) . .
N41 C41 H41 116.8 . .
C42 C41 H41 116.8 . .
N42 C42 C41 128.7(9) . .
N42 C42 C43 106.7(9) . .
C41 C42 C43 124.5(10) . .
C44 C43 C42 106.7(11) . .
C44 C43 H43 126.7 . .
C42 C43 H43 126.7 . .
C43 C44 C45 106.3(12) . .
C43 C44 H44 126.8 . .
C45 C44 H44 126.8 . .
N42 C45 C44 110.4(13) . .
N42 C45 H45 124.8 . .
C44 C45 H45 124.8 . .
N43 O42 Fe5 114.3(4) . .
N43 O42 Fe5 115.5(4) . 2_656
Fe5 O42 Fe5 101.2(2) . 2_656
C46 N43 O42 111.8(6) . .
C46 N43 Fe3 143.1(6) . .
O42 N43 Fe3 105.0(4) . .
C47 N44 C50 111.4(9) . .
C47 N44 H44N 124.3 . .
C50 N44 H44N 124.3 . .
N43 C46 C47 128.2(9) . .
N43 C46 H46 115.9 . .
C47 C46 H46 115.9 . .
N44 C47 C48 109.3(9) . .
N44 C47 C46 126.6(8) . .
C48 C47 C46 124.0(10) . .
C47 C48 C49 104.2(10) . .
C47 C48 H48 127.9 . .
C49 C48 H48 127.9 . .
C50 C49 C48 109.5(9) . .
C50 C49 H49 125.3 . .
C48 C49 H49 125.3 . .
N44 C50 C49 105.6(9) . .
N44 C50 H50 127.2 . .
C49 C50 H50 127.2 . .
Fe2 O51 Fe4 97.2(2) . .
Fe2 O51 H51O 108(6) . .
Fe4 O51 H51O 122(6) . .
Fe3 O52 Fe5 121.3(2) . 2_656
Fe3 O52 H52O 114(6) . .
Fe5 O52 H52O 120(6) 2_656 .
Fe5 O53 Fe4 115.9(2) . .
Fe5 O53 Fe3 120.7(2) . .
Fe4 O53 Fe3 119.9(2) . .
Fe1 O54 Fe2 114.0(2) . .
Fe1 O54 Fe3 124.7(3) . .
Fe2 O54 Fe3 118.2(2) . .
N51 C51 C52 165(3) . .
N52 C53 C54 173.6(17) . .
O3W O1W O2W 72(3) . .
O1W O2W O3W 42.4(19) . .
O1W O3W O2W 66(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O54 1.843(5) .
Fe1 O3 1.989(6) .
Fe1 O7 2.013(6) .
Fe1 O5 2.037(6) .
Fe1 O2 2.080(6) .
Fe1 O1 2.152(6) .
Fe1 C1 2.462(8) .
Fe2 O54 1.934(5) .
Fe2 O51 1.977(5) .
Fe2 O6 1.984(6) .
Fe2 O8 1.992(6) .
Fe2 O9 2.021(6) .
Fe2 O41 2.073(5) .
Fe3 O52 1.970(5) .
Fe3 O53 1.978(5) .
Fe3 O54 1.979(5) .
Fe3 O4 2.075(6) .
Fe3 N41 2.156(7) .
Fe3 N43 2.163(6) .
Fe4 O53 1.908(5) .
Fe4 O13 1.996(6) .
Fe4 O11 1.999(6) .
Fe4 O51 2.002(5) .
Fe4 O10 2.056(5) .
Fe4 O41 2.091(5) .
Fe5 O53 1.906(5) .
Fe5 O14 1.987(6) .
Fe5 O12 2.014(5) .
Fe5 O52 2.014(5) 2_656
Fe5 O42 2.069(5) .
Fe5 O42 2.078(5) 2_656
O1 C1 1.282(9) .
O2 C1 1.255(9) .
C1 C2 1.519(10) .
C2 C4 1.413(11) .
C2 C3 1.535(11) .
C2 C5 1.617(14) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O3 C6 1.259(9) .
O4 C6 1.260(9) .
C6 C7 1.517(12) .
C7 C8 1.520(15) .
C7 C9 1.526(17) .
C7 C10 1.558(13) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O5 C11 1.282(11) .
O6 C11 1.257(11) .
C11 C12 1.541(12) .
C12 C14 1.461(18) .
C12 C15 1.467(18) .
C12 C13 1.528(18) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 1.0249 .
C14 H14B 0.9801 .
C14 H14C 0.9412 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O7 C16 1.258(10) .
O8 C16 1.245(10) .
C16 C17 1.521(9) .
C17 C19 1.447(10) .
C17 C18 1.536(11) .
C17 C20 1.564(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O9 C21 1.293(9) .
O10 C21 1.265(9) .
C21 C22 1.495(11) .
C22 C23 1.471(13) .
C22 C25 1.520(14) .
C22 C24 1.529(16) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O11 C26 1.269(9) .
O12 C26 1.258(9) .
C26 C27 1.529(12) .
C27 C29 1.45(3) .
C27 C28 1.492(15) .
C27 C30 1.519(18) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O13 C31 1.284(9) .
O14 C31 1.243(9) .
C31 C32 1.499(11) .
O41 N41 1.416(8) .
N41 C41 1.291(10) .
N42 C45 1.333(14) .
N42 C42 1.352(12) .
N42 H42N 0.8800 .
C41 C42 1.414(12) .
C41 H41 0.9500 .
C42 C43 1.446(13) .
C43 C44 1.385(17) .
C43 H43 0.9500 .
C44 C45 1.388(18) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O42 N43 1.384(7) .
O42 Fe5 2.078(5) 2_656
N43 C46 1.305(10) .
N44 C47 1.361(11) .
N44 C50 1.383(11) .
N44 H44N 0.8800 .
C46 C47 1.423(12) .
C46 H46 0.9500 .
C47 C48 1.395(13) .
C48 C49 1.462(14) .
C48 H48 0.9500 .
C49 C50 1.388(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O51 H51O 0.85(2) .
O52 Fe5 2.014(5) 2_656
O52 H52O 0.85(2) .
N51 C51 1.10(4) .
C51 C52 1.24(3) .
N52 C53 1.113(19) .
C53 C54 1.52(2) .
O1W O3W 1.17(5) .
O1W O2W 1.58(5) .
O2W O3W 1.65(6) .
