#------------------------------------------------------------------------------
#$Date: 2018-09-09 23:20:39 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/37/7113788.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_7113788
loop_
_publ_author_name
'Cañada-Vilalta, Cristina'
'Pink, Maren'
'Christou, George'
_publ_section_title
;
 A phenolysis route to a new type of octanuclear iron(III) wheel:
 [Fe8(OH)4(OPh)8(O2CBut)12]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1240
_journal_page_last               1241
_journal_paper_doi               10.1039/b301792c
_journal_year                    2003
_chemical_formula_moiety         'C108 H148 Fe8 O36, C H2 Cl2, H2 O'
_chemical_formula_sum            'C109 H156 Cl2 Fe8 O37'
_chemical_formula_weight         2576.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2537(7)
_cell_length_b                   19.1441(8)
_cell_length_c                   21.4339(9)
_cell_measurement_reflns_used    8858
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.4
_cell_measurement_theta_min      2.2
_cell_volume                     6484.5(5)
_computing_cell_refinement       'SAINT (Bruker, current version)'
_computing_data_collection       'SMART (Bruker, current version)'
_computing_data_reduction        'SAINT (Bruker, current version)'
_computing_molecular_graphics    'SHELXTL (Bruker), XTEL (Local Library)'
_computing_publication_material  'SHELXTL (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63507
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  2424
_diffrn_standards_number         885
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0523
_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)+(0.0746P)²+11.7696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                10944
_reflns_number_total             13247
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103674
_cod_data_source_file            b301792c.txt
_cod_data_source_block           02046
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7113788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38536(3) 0.20297(2) 0.48068(2) 0.02405(11) Uani 1 1 d . . .
Fe2 Fe 0.31686(3) 0.09316(2) 0.58610(2) 0.02473(11) Uani 1 1 d . . .
Fe3 Fe 0.35482(3) -0.05881(2) 0.63389(2) 0.02908(12) Uani 1 1 d . . .
Fe4 Fe 0.48843(3) -0.18648(2) 0.60633(3) 0.03937(15) Uani 1 1 d . . .
O1 O 0.38567(13) 0.11070(11) 0.52266(10) 0.0274(4) Uani 1 1 d . . .
H1O H 0.4195 0.0741 0.5121 0.033 Uiso 1 1 calc R . .
O2 O 0.44090(14) -0.09210(11) 0.59033(10) 0.0279(5) Uani 1 1 d . A .
H2O H 0.4598 -0.0622 0.5612 0.033 Uiso 1 1 calc R . .
O3 O 0.25954(14) 0.20771(13) 0.46128(11) 0.0336(5) Uani 1 1 d . . .
O4 O 0.21595(15) 0.13296(13) 0.52619(13) 0.0386(6) Uani 1 1 d . . .
O5 O 0.39868(17) 0.25321(12) 0.56337(11) 0.0361(5) Uani 1 1 d . . .
O6 O 0.35240(18) 0.18306(13) 0.63010(13) 0.0439(7) Uani 1 1 d . . .
O7 O 0.23930(14) 0.08115(11) 0.64676(11) 0.0282(5) Uani 1 1 d . A .
O8 O 0.26616(17) -0.02881(13) 0.68024(12) 0.0431(6) Uani 1 1 d . A .
O11 O 0.4189(2) -0.09669(17) 0.71780(12) 0.0593(9) Uani 1 1 d . A .
O12 O 0.5077(2) -0.17407(18) 0.70032(15) 0.0696(11) Uani 1 1 d . A .
O13 O 0.5308(2) -0.28497(14) 0.62533(18) 0.0629(10) Uani 1 1 d . A .
O14 O 0.62129(15) -0.29781(11) 0.56235(12) 0.0341(5) Uani 1 1 d . . .
O15 O 0.40668(14) 0.03757(13) 0.64585(11) 0.0329(5) Uani 1 1 d . A .
O16 O 0.29209(13) -0.00598(10) 0.55599(10) 0.0248(4) Uani 1 1 d . A .
O17 O 0.60567(14) -0.15690(11) 0.60212(10) 0.0271(4) Uani 1 1 d . . .
O18 O 0.48962(14) -0.20049(12) 0.51352(12) 0.0343(5) Uani 1 1 d . . .
C1 C 0.2031(2) 0.17811(16) 0.48263(15) 0.0269(6) Uani 1 1 d . . .
C2 C 0.1113(2) 0.1995(2) 0.45589(17) 0.0368(8) Uani 1 1 d . . .
C3 C 0.1045(3) 0.2566(3) 0.4059(3) 0.0706(15) Uani 1 1 d . . .
H3A H 0.1292 0.2402 0.3710 0.106 Uiso 1 1 calc R . .
H3B H 0.1350 0.2981 0.4257 0.106 Uiso 1 1 calc R . .
H3C H 0.0448 0.2683 0.3887 0.106 Uiso 1 1 calc R . .
C4 C 0.0784(3) 0.2248(4) 0.5131(3) 0.092(2) Uani 1 1 d . . .
H4A H 0.0178 0.2349 0.4992 0.138 Uiso 1 1 calc R . .
H4B H 0.1087 0.2673 0.5307 0.138 Uiso 1 1 calc R . .
H4C H 0.0876 0.1885 0.5462 0.138 Uiso 1 1 calc R . .
C5 C 0.0618(4) 0.1368(3) 0.4264(3) 0.0878(19) Uani 1 1 d . . .
H5A H 0.0623 0.1015 0.4596 0.132 Uiso 1 1 calc R . .
H5B H 0.0875 0.1174 0.3931 0.132 Uiso 1 1 calc R . .
H5C H 0.0033 0.1506 0.4071 0.132 Uiso 1 1 calc R . .
C6 C 0.3812(2) 0.23978(17) 0.61597(16) 0.0314(7) Uani 1 1 d . . .
C7 C 0.3919(3) 0.29809(19) 0.66575(19) 0.0441(9) Uani 1 1 d . . .
C8 C 0.4331(4) 0.3620(2) 0.6448(3) 0.0783(18) Uani 1 1 d . . .
H8A H 0.4882 0.3492 0.6371 0.117 Uiso 1 1 calc R . .
H8B H 0.4408 0.3977 0.6785 0.117 Uiso 1 1 calc R . .
H8C H 0.3968 0.3806 0.6052 0.117 Uiso 1 1 calc R . .
C9 C 0.3028(3) 0.3142(3) 0.6753(3) 0.0660(13) Uani 1 1 d . . .
H9A H 0.2675 0.3329 0.6354 0.099 Uiso 1 1 calc R . .
H9B H 0.3069 0.3487 0.7097 0.099 Uiso 1 1 calc R . .
H9C H 0.2773 0.2712 0.6869 0.099 Uiso 1 1 calc R . .
C10 C 0.4456(4) 0.2708(3) 0.7289(2) 0.0706(14) Uani 1 1 d . . .
H10A H 0.4175 0.2306 0.7431 0.106 Uiso 1 1 calc R . .
H10B H 0.4528 0.3078 0.7614 0.106 Uiso 1 1 calc R . .
H10C H 0.5012 0.2566 0.7229 0.106 Uiso 1 1 calc R . .
C11 C 0.2274(2) 0.02827(17) 0.67823(15) 0.0285(6) Uani 1 1 d . . .
C12 C 0.1601(2) 0.03276(17) 0.71782(16) 0.0333(7) Uani 1 1 d . A .
C13 C 0.1186(3) 0.1047(2) 0.7109(2) 0.0464(10) Uani 1 1 d . . .
H13A H 0.0924 0.1137 0.6656 0.070 Uiso 1 1 calc R A .
H13B H 0.1616 0.1404 0.7269 0.070 Uiso 1 1 calc R . .
H13C H 0.0752 0.1063 0.7359 0.070 Uiso 1 1 calc R . .
C14 C 0.0939(2) -0.0236(2) 0.6934(2) 0.0442(9) Uani 1 1 d . . .
H14A H 0.0681 -0.0156 0.6478 0.066 Uiso 1 1 calc R A .
H14B H 0.0501 -0.0218 0.7179 0.066 Uiso 1 1 calc R . .
H14C H 0.1211 -0.0697 0.6987 0.066 Uiso 1 1 calc R . .
C15 C 0.2048(3) 0.0184(2) 0.78809(16) 0.0405(8) Uani 1 1 d . . .
H15A H 0.1634 0.0203 0.8148 0.061 Uiso 1 1 calc R A .
H15B H 0.2486 0.0538 0.8028 0.061 Uiso 1 1 calc R . .
H15C H 0.2309 -0.0280 0.7915 0.061 Uiso 1 1 calc R . .
O9 O 0.2953(13) -0.1408(9) 0.6255(8) 0.0329(14) Uani 0.324(5) 1 d PD A 1
O10 O 0.3597(8) -0.2214(6) 0.5765(6) 0.0452(14) Uani 0.324(5) 1 d PD A 1
C16 C 0.2997(9) -0.1998(8) 0.5995(5) 0.034(5) Uani 0.324(5) 1 d PDU A 1
C17 C 0.2230(10) -0.2489(9) 0.5964(8) 0.0444(17) Uani 0.324(5) 1 d PDU A 1
C18 C 0.2494(12) -0.2979(9) 0.6543(8) 0.083(2) Uani 0.324(5) 1 d PDU A 1
H18A H 0.1998 -0.3236 0.6605 0.124 Uiso 0.324(5) 1 calc PR A 1
H18B H 0.2735 -0.2705 0.6928 0.124 Uiso 0.324(5) 1 calc PR A 1
H18C H 0.2918 -0.3311 0.6465 0.124 Uiso 0.324(5) 1 calc PR A 1
C19 C 0.1994(9) -0.2827(8) 0.5326(8) 0.0649(17) Uani 0.324(5) 1 d PDU A 1
H19A H 0.2469 -0.3108 0.5258 0.097 Uiso 0.324(5) 1 calc PR A 1
H19B H 0.1854 -0.2467 0.4992 0.097 Uiso 0.324(5) 1 calc PR A 1
H19C H 0.1501 -0.3129 0.5305 0.097 Uiso 0.324(5) 1 calc PR A 1
C20 C 0.1482(8) -0.2086(6) 0.6115(7) 0.0549(14) Uani 0.324(5) 1 d PDU A 1
H20A H 0.1246 -0.1768 0.5760 0.082 Uiso 0.324(5) 1 calc PR A 1
H20B H 0.1677 -0.1817 0.6510 0.082 Uiso 0.324(5) 1 calc PR A 1
H20C H 0.1045 -0.2418 0.6170 0.082 Uiso 0.324(5) 1 calc PR A 1
O9D O 0.2841(5) -0.1479(4) 0.6059(3) 0.0329(14) Uani 0.676(5) 1 d PD A 2
O10D O 0.3808(3) -0.2294(3) 0.6079(3) 0.0452(14) Uani 0.676(5) 1 d PD A 2
C16D C 0.3058(5) -0.2098(5) 0.60275(17) 0.0298(18) Uani 0.676(5) 1 d PDU A 2
C17D C 0.2365(5) -0.2661(4) 0.5919(4) 0.0444(17) Uani 0.676(5) 1 d PDU A 2
C18D C 0.2039(6) -0.2657(5) 0.6547(4) 0.083(2) Uani 0.676(5) 1 d PDU A 2
H18D H 0.1677 -0.2248 0.6548 0.124 Uiso 0.676(5) 1 calc PR A 2
H18E H 0.2522 -0.2637 0.6919 0.124 Uiso 0.676(5) 1 calc PR A 2
H18F H 0.1713 -0.3083 0.6568 0.124 Uiso 0.676(5) 1 calc PR A 2
C19D C 0.1692(4) -0.2500(4) 0.5336(4) 0.0649(17) Uani 0.676(5) 1 d PDU A 2
H19D H 0.1462 -0.2034 0.5377 0.097 Uiso 0.676(5) 1 calc PR A 2
H19E H 0.1238 -0.2847 0.5289 0.097 Uiso 0.676(5) 1 calc PR A 2
H19F H 0.1932 -0.2513 0.4957 0.097 Uiso 0.676(5) 1 calc PR A 2
C20D C 0.2745(4) -0.3377(3) 0.5859(4) 0.0549(14) Uani 0.676(5) 1 d PDU A 2
H20D H 0.2318 -0.3738 0.5860 0.082 Uiso 0.676(5) 1 calc PR A 2
H20E H 0.3230 -0.3452 0.6221 0.082 Uiso 0.676(5) 1 calc PR A 2
H20F H 0.2931 -0.3401 0.5456 0.082 Uiso 0.676(5) 1 calc PR A 2
C21 C 0.4736(2) -0.14092(16) 0.73629(15) 0.0284(6) Uani 1 1 d . . .
C22 C 0.4990(2) -0.1582(2) 0.80796(17) 0.0418(8) Uani 1 1 d D A .
C23 C 0.4213(7) -0.1780(10) 0.8264(6) 0.106(7) Uani 0.545(12) 1 d PDU A 1
H23A H 0.4355 -0.2020 0.8679 0.159 Uiso 0.545(12) 1 calc PR A 1
H23B H 0.3882 -0.2094 0.7939 0.159 Uiso 0.545(12) 1 calc PR A 1
H23C H 0.3881 -0.1361 0.8298 0.159 Uiso 0.545(12) 1 calc PR A 1
C24 C 0.5485(11) -0.2301(6) 0.8137(5) 0.109(7) Uani 0.545(12) 1 d PD A 1
H24A H 0.5597 -0.2467 0.8581 0.163 Uiso 0.545(12) 1 calc PR A 1
H24B H 0.6022 -0.2235 0.8011 0.163 Uiso 0.545(12) 1 calc PR A 1
H24C H 0.5141 -0.2647 0.7854 0.163 Uiso 0.545(12) 1 calc PR A 1
C25 C 0.5582(11) -0.1034(6) 0.8393(4) 0.097(6) Uani 0.545(12) 1 d PD A 1
H25A H 0.5283 -0.0586 0.8364 0.146 Uiso 0.545(12) 1 calc PR A 1
H25B H 0.6050 -0.0997 0.8179 0.146 Uiso 0.545(12) 1 calc PR A 1
H25C H 0.5804 -0.1155 0.8846 0.146 Uiso 0.545(12) 1 calc PR A 1
C23D C 0.4619(11) -0.2288(5) 0.8172(5) 0.073(5) Uani 0.455(12) 1 d PDU A 2
H23D H 0.4720 -0.2391 0.8631 0.110 Uiso 0.455(12) 1 calc PR A 2
H23E H 0.4887 -0.2647 0.7961 0.110 Uiso 0.455(12) 1 calc PR A 2
H23F H 0.4009 -0.2282 0.7983 0.110 Uiso 0.455(12) 1 calc PR A 2
C24D C 0.5891(6) -0.1482(11) 0.8379(5) 0.076(5) Uani 0.455(12) 1 d PD A 2
H24D H 0.6000 -0.1608 0.8834 0.114 Uiso 0.455(12) 1 calc PR A 2
H24E H 0.6043 -0.0991 0.8340 0.114 Uiso 0.455(12) 1 calc PR A 2
H24F H 0.6231 -0.1779 0.8164 0.114 Uiso 0.455(12) 1 calc PR A 2
C25D C 0.4462(6) -0.1084(6) 0.8461(4) 0.048(3) Uani 0.455(12) 1 d PD A 2
H25D H 0.3857 -0.1112 0.8255 0.072 Uiso 0.455(12) 1 calc PR A 2
H25E H 0.4654 -0.0600 0.8450 0.072 Uiso 0.455(12) 1 calc PR A 2
H25F H 0.4555 -0.1240 0.8908 0.072 Uiso 0.455(12) 1 calc PR A 2
C26 C 0.5826(3) -0.31984(18) 0.6029(2) 0.0464(10) Uani 1 1 d D . .
C27 C 0.6030(5) -0.3940(3) 0.6311(4) 0.0618(19) Uani 0.792(6) 1 d PD A 1
C28 C 0.6414(7) -0.3887(4) 0.7034(4) 0.101(3) Uani 0.792(6) 1 d PD A 1
H28A H 0.6032 -0.3622 0.7237 0.152 Uiso 0.792(6) 1 calc PR A 1
H28B H 0.6962 -0.3648 0.7107 0.152 Uiso 0.792(6) 1 calc PR A 1
H28C H 0.6495 -0.4357 0.7219 0.152 Uiso 0.792(6) 1 calc PR A 1
C29 C 0.6654(4) -0.4317(3) 0.6004(3) 0.0610(16) Uani 0.792(6) 1 d PD A 1
H29A H 0.6826 -0.4756 0.6233 0.091 Uiso 0.792(6) 1 calc PR A 1
H29B H 0.7153 -0.4021 0.6028 0.091 Uiso 0.792(6) 1 calc PR A 1
H29C H 0.6387 -0.4417 0.5554 0.091 Uiso 0.792(6) 1 calc PR A 1
C30 C 0.5191(5) -0.4321(3) 0.6211(5) 0.086(2) Uani 0.792(6) 1 d PD A 1
H30A H 0.4950 -0.4382 0.5751 0.129 Uiso 0.792(6) 1 calc PR A 1
H30B H 0.4800 -0.4048 0.6400 0.129 Uiso 0.792(6) 1 calc PR A 1
H30C H 0.5281 -0.4780 0.6419 0.129 Uiso 0.792(6) 1 calc PR A 1
C27D C 0.5851(15) -0.3989(9) 0.6148(13) 0.0618(19) Uani 0.208(6) 1 d PDU A 2
C28D C 0.538(2) -0.4169(15) 0.6659(15) 0.101(3) Uani 0.208(6) 1 d PDU A 2
H28D H 0.5168 -0.4648 0.6581 0.152 Uiso 0.208(6) 1 d PR A 2
H28E H 0.4899 -0.3848 0.6615 0.152 Uiso 0.208(6) 1 d PR A 2
H28F H 0.5738 -0.4134 0.7093 0.152 Uiso 0.208(6) 1 d PR A 2
C29D C 0.6784(13) -0.4118(10) 0.6405(12) 0.0610(16) Uani 0.208(6) 1 d PDU A 2
H29D H 0.6881 -0.4618 0.6492 0.091 Uiso 0.208(6) 1 calc PR A 2
H29E H 0.6984 -0.3854 0.6803 0.091 Uiso 0.208(6) 1 calc PR A 2
H29F H 0.7093 -0.3967 0.6087 0.091 Uiso 0.208(6) 1 calc PR A 2
C30D C 0.5521(16) -0.4405(10) 0.5535(12) 0.086(2) Uani 0.208(6) 1 d PDU A 2
H30D H 0.5950 -0.4411 0.5280 0.129 Uiso 0.208(6) 1 calc PR A 2
H30E H 0.5002 -0.4188 0.5285 0.129 Uiso 0.208(6) 1 calc PR A 2
H30F H 0.5399 -0.4885 0.5644 0.129 Uiso 0.208(6) 1 calc PR A 2
C31 C 0.4741(2) 0.0740(2) 0.68509(19) 0.0272(13) Uani 0.532(3) 1 d PGU A 1
C32 C 0.5347(3) 0.1113(3) 0.66262(16) 0.0365(14) Uani 0.532(3) 1 d PGU A 1
H32 H 0.5299 0.1159 0.6178 0.044 Uiso 0.532(3) 1 calc PR A 1
C33 C 0.6024(3) 0.1419(3) 0.7058(2) 0.0485(18) Uani 0.532(3) 1 d PGU A 1
H33 H 0.6438 0.1674 0.6904 0.058 Uiso 0.532(3) 1 calc PR A 1
C34 C 0.6095(3) 0.1352(3) 0.7714(2) 0.056(2) Uani 0.532(3) 1 d PGU A 1
H34 H 0.6557 0.1562 0.8009 0.067 Uiso 0.532(3) 1 calc PR A 1
C35 C 0.5489(4) 0.0980(3) 0.79386(15) 0.053(2) Uani 0.532(3) 1 d PGU A 1
H35 H 0.5537 0.0934 0.8387 0.064 Uiso 0.532(3) 1 calc PR A 1
C36 C 0.4812(3) 0.0674(3) 0.7507(2) 0.0408(17) Uani 0.532(3) 1 d PGU A 1
H36 H 0.4398 0.0419 0.7661 0.049 Uiso 0.532(3) 1 calc PR A 1
C31D C 0.4634(3) 0.0451(3) 0.7054(2) 0.0302(15) Uani 0.468(3) 1 d PGU A 2
C32D C 0.5466(3) 0.0232(3) 0.7122(3) 0.050(2) Uani 0.468(3) 1 d PGU A 2
H32D H 0.5626 -0.0008 0.6781 0.060 Uiso 0.468(3) 1 calc PR A 2
C33D C 0.6063(3) 0.0365(4) 0.7689(3) 0.072(3) Uani 0.468(3) 1 d PGU A 2
H33D H 0.6631 0.0215 0.7735 0.087 Uiso 0.468(3) 1 calc PR A 2
C34D C 0.5828(4) 0.0716(4) 0.8188(3) 0.071(3) Uani 0.468(3) 1 d PGU A 2
H34D H 0.6237 0.0806 0.8576 0.085 Uiso 0.468(3) 1 calc PR A 2
C35D C 0.4997(4) 0.0935(3) 0.8120(2) 0.057(2) Uani 0.468(3) 1 d PGU A 2
H35D H 0.4836 0.1175 0.8461 0.068 Uiso 0.468(3) 1 calc PR A 2
C36D C 0.4399(3) 0.0802(3) 0.7553(3) 0.0388(19) Uani 0.468(3) 1 d PGU A 2
H36D H 0.3831 0.0952 0.7507 0.047 Uiso 0.468(3) 1 calc PR A 2
C37 C 0.2319(3) -0.0239(3) 0.50117(17) 0.0262(18) Uani 0.532(3) 1 d PGU A 1
C38 C 0.1578(4) -0.0574(3) 0.50584(19) 0.0349(16) Uani 0.532(3) 1 d PGU A 1
H38 H 0.1471 -0.0666 0.5468 0.042 Uiso 0.532(3) 1 calc PR A 1
C39 C 0.0991(3) -0.0775(3) 0.4506(3) 0.042(2) Uani 0.532(3) 1 d PGU A 1
H39 H 0.0484 -0.1004 0.4538 0.051 Uiso 0.532(3) 1 calc PR A 1
C40 C 0.1146(3) -0.0641(3) 0.3906(2) 0.052(2) Uani 0.532(3) 1 d PGU A 1
H40 H 0.0745 -0.0779 0.3529 0.063 Uiso 0.532(3) 1 calc PR A 1
C41 C 0.1888(3) -0.0306(3) 0.38595(17) 0.059(2) Uani 0.532(3) 1 d PGU A 1
H41 H 0.1994 -0.0215 0.3450 0.071 Uiso 0.532(3) 1 calc PR A 1
C42 C 0.2475(3) -0.0105(3) 0.4412(2) 0.0440(17) Uani 0.532(3) 1 d PGU A 1
H42 H 0.2982 0.0124 0.4380 0.053 Uiso 0.532(3) 1 calc PR A 1
C37D C 0.2300(4) -0.0371(4) 0.5113(3) 0.036(2) Uani 0.468(3) 1 d PGU A 2
C38D C 0.1451(4) -0.0237(4) 0.5083(4) 0.049(2) Uani 0.468(3) 1 d PGU A 2
H38D H 0.1297 0.0069 0.5385 0.059 Uiso 0.468(3) 1 calc PR A 2
C39D C 0.0829(3) -0.0551(4) 0.4610(5) 0.083(5) Uani 0.468(3) 1 d PGU A 2
H39D H 0.0248 -0.0460 0.4589 0.099 Uiso 0.468(3) 1 calc PR A 2
C40D C 0.1055(5) -0.0998(4) 0.4168(5) 0.122(7) Uani 0.468(3) 1 d PGU A 2
H40D H 0.0630 -0.1213 0.3844 0.146 Uiso 0.468(3) 1 calc PR A 2
C41D C 0.1904(5) -0.1132(4) 0.4198(4) 0.115(6) Uani 0.468(3) 1 d PGU A 2
H41D H 0.2059 -0.1438 0.3895 0.137 Uiso 0.468(3) 1 calc PR A 2
C42D C 0.2527(4) -0.0818(4) 0.4671(4) 0.066(3) Uani 0.468(3) 1 d PGU A 2
H42D H 0.3107 -0.0910 0.4691 0.080 Uiso 0.468(3) 1 calc PR A 2
C43 C 0.6600(4) -0.1331(3) 0.6513(2) 0.0321(16) Uani 0.532(3) 1 d PGU A 1
C44 C 0.7332(5) -0.1710(3) 0.6765(3) 0.046(2) Uani 0.532(3) 1 d PGU A 1
H44 H 0.7432 -0.2139 0.6572 0.055 Uiso 0.532(3) 1 calc PR A 1
C45 C 0.7917(4) -0.1461(3) 0.7298(3) 0.084(5) Uani 0.532(3) 1 d PGU A 1
H45 H 0.8418 -0.1720 0.7471 0.100 Uiso 0.532(3) 1 calc PR A 1
C46 C 0.7771(3) -0.0833(3) 0.7580(2) 0.0539(18) Uani 0.532(3) 1 d PGU A 1
H46 H 0.8172 -0.0663 0.7944 0.065 Uiso 0.532(3) 1 calc PR A 1
C47 C 0.7040(3) -0.0454(2) 0.7328(2) 0.0477(16) Uani 0.532(3) 1 d PGU A 1
H47 H 0.6940 -0.0025 0.7520 0.057 Uiso 0.532(3) 1 calc PR A 1
C48 C 0.6454(3) -0.0703(2) 0.6794(2) 0.0361(13) Uani 0.532(3) 1 d PGU A 1
H48 H 0.5954 -0.0444 0.6622 0.043 Uiso 0.532(3) 1 calc PR A 1
C43D C 0.6808(5) -0.1329(4) 0.6467(3) 0.045(3) Uani 0.468(3) 1 d PGU A 2
C44D C 0.7217(7) -0.1755(4) 0.6969(4) 0.068(4) Uani 0.468(3) 1 d PGU A 2
H44D H 0.6984 -0.2197 0.7034 0.081 Uiso 0.468(3) 1 calc PR A 2
C45D C 0.7968(6) -0.1535(6) 0.7377(4) 0.104(6) Uani 0.468(3) 1 d PGU A 2
H45D H 0.8248 -0.1826 0.7720 0.124 Uiso 0.468(3) 1 calc PR A 2
C46D C 0.8309(4) -0.0889(7) 0.7282(4) 0.120(5) Uani 0.468(3) 1 d PGU A 2
H46D H 0.8823 -0.0738 0.7561 0.143 Uiso 0.468(3) 1 calc PR A 2
C47D C 0.7900(5) -0.0463(5) 0.6780(4) 0.116(5) Uani 0.468(3) 1 d PGU A 2
H47D H 0.8133 -0.0021 0.6715 0.140 Uiso 0.468(3) 1 calc PR A 2
C48D C 0.7149(5) -0.0683(4) 0.6372(3) 0.077(3) Uani 0.468(3) 1 d PGU A 2
H48D H 0.6869 -0.0392 0.6029 0.093 Uiso 0.468(3) 1 calc PR A 2
C49 C 0.4245(3) -0.2336(3) 0.4788(2) 0.0362(15) Uani 0.532(3) 1 d PGU A 1
C50 C 0.4266(3) -0.3037(3) 0.4622(3) 0.057(2) Uani 0.532(3) 1 d PGU A 1
H50 H 0.4755 -0.3310 0.4793 0.068 Uiso 0.532(3) 1 calc PR A 1
C51 C 0.3571(4) -0.3339(3) 0.4207(4) 0.092(4) Uani 0.532(3) 1 d PGU A 1
H51 H 0.3586 -0.3818 0.4094 0.110 Uiso 0.532(3) 1 calc PR A 1
C52 C 0.2856(3) -0.2941(5) 0.3957(3) 0.111(5) Uani 0.532(3) 1 d PGU A 1
H52 H 0.2381 -0.3147 0.3673 0.134 Uiso 0.532(3) 1 calc PR A 1
C53 C 0.2834(3) -0.2240(4) 0.4122(3) 0.089(3) Uani 0.532(3) 1 d PGU A 1
H53 H 0.2345 -0.1968 0.3951 0.107 Uiso 0.532(3) 1 calc PR A 1
C54 C 0.3529(3) -0.1938(3) 0.4538(3) 0.054(2) Uani 0.532(3) 1 d PGU A 1
H54 H 0.3515 -0.1459 0.4651 0.065 Uiso 0.532(3) 1 calc PR A 1
C49D C 0.4287(3) -0.2124(3) 0.4505(2) 0.0347(17) Uani 0.468(3) 1 d PGU A 2
C50D C 0.3800(4) -0.2726(3) 0.4467(2) 0.045(2) Uani 0.468(3) 1 d PGU A 2
H50D H 0.3878 -0.3034 0.4823 0.054 Uiso 0.468(3) 1 calc PR A 2
C51D C 0.3198(4) -0.2877(3) 0.3907(3) 0.062(3) Uani 0.468(3) 1 d PGU A 2
H51D H 0.2865 -0.3289 0.3881 0.075 Uiso 0.468(3) 1 calc PR A 2
C52D C 0.3082(4) -0.2426(4) 0.3386(2) 0.082(4) Uani 0.468(3) 1 d PGU A 2
H52D H 0.2671 -0.2530 0.3003 0.099 Uiso 0.468(3) 1 calc PR A 2
C53D C 0.3569(5) -0.1824(4) 0.3424(3) 0.082(4) Uani 0.468(3) 1 d PGU A 2
H53D H 0.3491 -0.1516 0.3067 0.099 Uiso 0.468(3) 1 calc PR A 2
C54D C 0.4171(4) -0.1673(3) 0.3984(3) 0.061(3) Uani 0.468(3) 1 d PGU A 2
H54D H 0.4504 -0.1261 0.4010 0.073 Uiso 0.468(3) 1 calc PR A 2
O19 O 0.5224(3) 0.0143(3) 0.5211(3) 0.0435(12) Uani 0.50 1 d P . .
H19O H 0.4953 0.0197 0.5502 0.052 Uiso 0.50 1 d PR . .
H19P H 0.4901 -0.0068 0.4898 0.052 Uiso 0.50 1 d PR . .
Cl1 Cl 0.4439(6) 0.0613(5) 0.9565(5) 0.137(3) Uiso 0.366(6) 1 d PDU B 1
Cl2 Cl 0.3146(6) -0.0485(5) 0.9807(5) 0.162(3) Uiso 0.366(6) 1 d PDU B 1
C55 C 0.3899(18) 0.0150(15) 1.0027(11) 0.180(13) Uiso 0.366(6) 1 d PD B 1
H55A H 0.4344 -0.0067 1.0367 0.216 Uiso 0.366(6) 1 calc PR B 1
H55B H 0.3629 0.0509 1.0245 0.216 Uiso 0.366(6) 1 calc PR B 1
Cl1A Cl 0.4221(9) 0.0465(7) 0.9308(7) 0.080(4) Uiso 0.134(6) 1 d PDU B 2
Cl2A Cl 0.3168(19) -0.0022(18) 1.0154(14) 0.198(8) Uiso 0.134(6) 1 d PDU B 2
C55A C 0.363(3) -0.0195(17) 0.952(2) 0.101(16) Uiso 0.134(6) 1 d PD B 2
H55C H 0.3992 -0.0612 0.9630 0.121 Uiso 0.134(6) 1 calc PR B 2
H55D H 0.3172 -0.0316 0.9141 0.121 Uiso 0.134(6) 1 calc PR B 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'
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
O1 Fe1 O5 92.19(9) . .
O1 Fe1 O3 91.66(9) . .
O5 Fe1 O3 93.25(11) . .
O1 Fe1 O18 93.19(9) . 3_656
O5 Fe1 O18 93.36(10) . 3_656
O3 Fe1 O18 171.64(10) . 3_656
O1 Fe1 O17 90.96(9) . 3_656
O5 Fe1 O17 169.39(10) . 3_656
O3 Fe1 O17 96.79(10) . 3_656
O18 Fe1 O17 76.34(9) 3_656 3_656
O1 Fe1 O14 177.09(9) . 3_656
O5 Fe1 O14 87.45(10) . 3_656
O3 Fe1 O14 85.49(10) . 3_656
O18 Fe1 O14 89.71(10) 3_656 3_656
O17 Fe1 O14 89.91(9) 3_656 3_656
O1 Fe2 O6 91.77(9) . .
O1 Fe2 O4 90.26(9) . .
O6 Fe2 O4 94.55(12) . .
O1 Fe2 O15 94.86(9) . .
O6 Fe2 O15 93.97(11) . .
O4 Fe2 O15 169.92(10) . .
O1 Fe2 O16 92.43(9) . .
O6 Fe2 O16 169.85(11) . .
O4 Fe2 O16 94.67(10) . .
O15 Fe2 O16 76.47(9) . .
O1 Fe2 O7 175.11(9) . .
O6 Fe2 O7 87.08(9) . .
O4 Fe2 O7 85.10(9) . .
O15 Fe2 O7 89.96(9) . .
O16 Fe2 O7 89.48(9) . .
O9 Fe3 O2 95.4(6) . .
O9 Fe3 O11 86.0(6) . .
O2 Fe3 O11 91.78(10) . .
O9 Fe3 O16 101.3(6) . .
O2 Fe3 O16 92.74(9) . .
O11 Fe3 O16 171.06(11) . .
O9 Fe3 O8 82.6(6) . .
O2 Fe3 O8 177.50(9) . .
O11 Fe3 O8 86.65(11) . .
O16 Fe3 O8 89.08(9) . .
O9 Fe3 O15 172.4(6) . .
O2 Fe3 O15 91.96(9) . .
O11 Fe3 O15 95.93(13) . .
O16 Fe3 O15 76.22(9) . .
O8 Fe3 O15 90.14(10) . .
O9 Fe3 O9D 10.9(7) . .
O2 Fe3 O9D 90.2(2) . .
O11 Fe3 O9D 95.7(2) . .
O16 Fe3 O9D 92.0(2) . .
O8 Fe3 O9D 88.0(2) . .
O15 Fe3 O9D 168.1(2) . .
O10D Fe4 O2 94.21(16) . .
O10D Fe4 O12 87.9(2) . .
O2 Fe4 O12 91.70(11) . .
O10D Fe4 O17 171.17(16) . .
O2 Fe4 O17 94.09(9) . .
O12 Fe4 O17 94.90(13) . .
O10D Fe4 O18 100.22(18) . .
O2 Fe4 O18 92.54(9) . .
O12 Fe4 O18 170.57(12) . .
O17 Fe4 O18 76.40(9) . .
O10D Fe4 O13 82.37(17) . .
O2 Fe4 O13 176.24(10) . .
O12 Fe4 O13 86.63(13) . .
O17 Fe4 O13 89.42(11) . .
O18 Fe4 O13 89.61(12) . .
O10D Fe4 O10 18.8(3) . .
O2 Fe4 O10 85.3(3) . .
O12 Fe4 O10 104.6(3) . .
O17 Fe4 O10 160.5(3) . .
O18 Fe4 O10 84.1(3) . .
O13 Fe4 O10 91.8(3) . .
Fe2 O1 Fe1 121.39(11) . .
Fe2 O1 H1O 119.3 . .
Fe1 O1 H1O 119.3 . .
Fe3 O2 Fe4 120.74(11) . .
Fe3 O2 H2O 119.6 . .
Fe4 O2 H2O 119.6 . .
C1 O3 Fe1 135.0(2) . .
C1 O4 Fe2 135.7(2) . .
C6 O5 Fe1 134.8(2) . .
C6 O6 Fe2 136.4(2) . .
C11 O7 Fe2 129.3(2) . .
C11 O8 Fe3 129.9(2) . .
C21 O11 Fe3 136.9(2) . .
C21 O12 Fe4 135.6(3) . .
C26 O13 Fe4 130.4(2) . .
C26 O14 Fe1 129.2(2) . 3_656
C31D O15 C31 31.1(3) . .
C31D O15 Fe2 139.0(3) . .
C31 O15 Fe2 118.0(2) . .
C31D O15 Fe3 112.2(3) . .
C31 O15 Fe3 140.9(2) . .
Fe2 O15 Fe3 100.58(10) . .
C37D O16 C37 14.2(4) . .
C37D O16 Fe3 120.9(4) . .
C37 O16 Fe3 134.3(3) . .
C37D O16 Fe2 134.4(3) . .
C37 O16 Fe2 123.7(3) . .
Fe3 O16 Fe2 100.55(9) . .
C43 O17 C43D 14.4(5) . .
C43 O17 Fe4 122.6(3) . .
C43D O17 Fe4 136.6(4) . .
C43 O17 Fe1 134.2(3) . 3_656
C43D O17 Fe1 120.0(4) . 3_656
Fe4 O17 Fe1 100.40(10) . 3_656
C49 O18 C49D 30.0(3) . .
C49 O18 Fe1 134.2(3) . 3_656
C49D O18 Fe1 120.0(3) . 3_656
C49 O18 Fe4 115.7(3) . .
C49D O18 Fe4 139.2(3) . .
Fe1 O18 Fe4 100.69(11) 3_656 .
O3 C1 O4 125.2(3) . .
O3 C1 C2 118.5(3) . .
O4 C1 C2 116.3(3) . .
C5 C2 C3 109.6(4) . .
C5 C2 C1 108.9(4) . .
C3 C2 C1 111.2(3) . .
C5 C2 C4 109.8(5) . .
C3 C2 C4 111.0(4) . .
C1 C2 C4 106.2(3) . .
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 . .
O6 C6 O5 125.0(3) . .
O6 C6 C7 117.0(3) . .
O5 C6 C7 117.8(3) . .
C8 C7 C10 109.9(4) . .
C8 C7 C6 111.7(3) . .
C10 C7 C6 108.6(3) . .
C8 C7 C9 111.9(4) . .
C10 C7 C9 108.2(4) . .
C6 C7 C9 106.4(3) . .
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 . .
O7 C11 O8 125.4(3) . .
O7 C11 C12 118.1(3) . .
O8 C11 C12 116.5(3) . .
C13 C12 C14 110.2(3) . .
C13 C12 C11 110.7(3) . .
C14 C12 C11 107.8(3) . .
C13 C12 C15 110.7(3) . .
C14 C12 C15 110.1(3) . .
C11 C12 C15 107.3(3) . .
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 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
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 O9 Fe3 136.4(15) . .
C16 O10 Fe4 124.7(10) . .
O10 C16 O9 126.4(15) . .
O10 C16 C17 118.1(13) . .
O9 C16 C17 115.5(14) . .
C19 C17 C18 116.3(14) . .
C19 C17 C20 111.5(13) . .
C18 C17 C20 102.8(12) . .
C19 C17 C16 109.7(11) . .
C18 C17 C16 105.5(11) . .
C20 C17 C16 110.8(12) . .
C16D O9D Fe3 131.1(6) . .
C16D O10D Fe4 137.1(5) . .
O9D C16D O10D 124.2(7) . .
O9D C16D C17D 118.0(7) . .
O10D C16D C17D 117.8(7) . .
C19D C17D C20D 110.4(6) . .
C19D C17D C16D 110.5(5) . .
C20D C17D C16D 110.3(6) . .
C19D C17D C18D 113.1(7) . .
C20D C17D C18D 107.7(6) . .
C16D C17D C18D 104.6(5) . .
C17D C18D H18D 109.5 . .
C17D C18D H18E 109.5 . .
H18D C18D H18E 109.5 . .
C17D C18D H18F 109.5 . .
H18D C18D H18F 109.5 . .
H18E C18D H18F 109.5 . .
C17D C19D H19D 109.5 . .
C17D C19D H19E 109.5 . .
H19D C19D H19E 109.5 . .
C17D C19D H19F 109.5 . .
H19D C19D H19F 109.5 . .
H19E C19D H19F 109.5 . .
C17D C20D H20D 109.5 . .
C17D C20D H20E 109.5 . .
H20D C20D H20E 109.5 . .
C17D C20D H20F 109.5 . .
H20D C20D H20F 109.5 . .
H20E C20D H20F 109.5 . .
O11 C21 O12 123.7(3) . .
O11 C21 C22 118.6(3) . .
O12 C21 C22 117.6(3) . .
C23 C22 C24D 138.9(7) . .
C23 C22 C25 125.1(10) . .
C24D C22 C25 39.7(8) . .
C23 C22 C23D 48.3(8) . .
C24D C22 C23D 116.6(10) . .
C25 C22 C23D 144.5(6) . .
C23 C22 C21 106.3(5) . .
C24D C22 C21 114.8(5) . .
C25 C22 C21 107.4(4) . .
C23D C22 C21 107.6(5) . .
C23 C22 C24 102.0(10) . .
C24D C22 C24 69.1(9) . .
C25 C22 C24 108.6(8) . .
C23D C22 C24 54.8(8) . .
C21 C22 C24 106.2(5) . .
C23 C22 C25D 54.8(8) . .
C24D C22 C25D 107.1(8) . .
C25 C22 C25D 73.6(8) . .
C23D C22 C25D 100.6(7) . .
C21 C22 C25D 109.2(4) . .
C24 C22 C25D 142.0(7) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
C22 C23D H23D 109.5 . .
C22 C23D H23E 109.5 . .
H23D C23D H23E 109.5 . .
C22 C23D H23F 109.5 . .
H23D C23D H23F 109.5 . .
H23E C23D H23F 109.5 . .
C22 C24D H24D 109.5 . .
C22 C24D H24E 109.5 . .
H24D C24D H24E 109.5 . .
C22 C24D H24F 109.5 . .
H24D C24D H24F 109.5 . .
H24E C24D H24F 109.5 . .
C22 C25D H25D 109.5 . .
C22 C25D H25E 109.5 . .
H25D C25D H25E 109.5 . .
C22 C25D H25F 109.5 . .
H25D C25D H25F 109.5 . .
H25E C25D H25F 109.5 . .
O13 C26 O14 125.1(3) . .
O13 C26 C27D 117.1(10) . .
O14 C26 C27D 116.5(10) . .
O13 C26 C27 116.1(4) . .
O14 C26 C27 118.7(4) . .
C27D C26 C27 15.3(11) . .
C29 C27 C30 112.4(7) . .
C29 C27 C28 108.4(6) . .
C30 C27 C28 108.4(7) . .
C29 C27 C26 111.8(5) . .
C30 C27 C26 106.4(5) . .
C28 C27 C26 109.5(5) . .
C27 C28 H28F 85.2 . .
H28A C28 H28F 58.5 . .
H28B C28 H28F 164.3 . .
H28C C28 H28F 69.1 . .
C27 C30 H28D 112.4 . .
H30A C30 H28D 129.2 . .
H30B C30 H28D 82.1 . .
H30C C30 H28D 28.7 . .
C27 C30 H28E 91.4 . .
H30A C30 H28E 125.5 . .
H30B C30 H28E 20.0 . .
H30C C30 H28E 109.5 . .
H28D C30 H28E 80.8 . .
C29D C27D C28D 110(2) . .
C29D C27D C30D 110.5(18) . .
C28D C27D C30D 111.6(19) . .
C29D C27D C26 102.0(14) . .
C28D C27D C26 110.2(17) . .
C30D C27D C26 112.5(16) . .
C27D C28D H28D 107.8 . .
C27D C28D H28E 108.3 . .
H28D C28D H28E 109.5 . .
C27D C28D H28F 112.3 . .
H28D C28D H28F 109.5 . .
H28E C28D H28F 109.5 . .
C27D C29D H29D 109.5 . .
C27D C29D H29E 109.5 . .
H29D C29D H29E 109.5 . .
C27D C29D H29F 109.5 . .
H29D C29D H29F 109.5 . .
H29E C29D H29F 109.5 . .
C27D C30D H30D 109.5 . .
C27D C30D H30E 109.5 . .
H30D C30D H30E 109.5 . .
C27D C30D H30F 109.5 . .
H30D C30D H30F 109.5 . .
H30E C30D H30F 109.5 . .
C32 C31 C36 120.0 . .
C32 C31 O15 124.4(3) . .
C36 C31 O15 115.4(3) . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C32D C31D C36D 120.0 . .
C32D C31D O15 118.9(3) . .
C36D C31D O15 120.8(3) . .
C31D C32D C33D 120.0 . .
C31D C32D H32D 120.0 . .
C33D C32D H32D 120.0 . .
C34D C33D C32D 120.0 . .
C34D C33D H33D 120.0 . .
C32D C33D H33D 120.0 . .
C33D C34D C35D 120.0 . .
C33D C34D H34D 120.0 . .
C35D C34D H34D 120.0 . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C35D C36D C31D 120.0 . .
C35D C36D H36D 120.0 . .
C31D C36D H36D 120.0 . .
O16 C37 C38 120.4(3) . .
O16 C37 C42 119.6(3) . .
C38 C37 C42 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
O16 C37D C38D 121.2(4) . .
O16 C37D C42D 118.7(5) . .
C38D C37D C42D 120.0 . .
C37D C38D C39D 120.0 . .
C37D C38D H38D 120.0 . .
C39D C38D H38D 120.0 . .
C38D C39D C40D 120.0 . .
C38D C39D H39D 120.0 . .
C40D C39D H39D 120.0 . .
C41D C40D C39D 120.0 . .
C41D C40D H40D 120.0 . .
C39D C40D H40D 120.0 . .
C42D C41D C40D 120.0 . .
C42D C41D H41D 120.0 . .
C40D C41D H41D 120.0 . .
C41D C42D C37D 120.0 . .
C41D C42D H42D 120.0 . .
C37D C42D H42D 120.0 . .
O17 C43 C44 119.6(4) . .
O17 C43 C48 120.4(4) . .
C44 C43 C48 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C44D C43D C48D 120.0 . .
C44D C43D O17 120.4(5) . .
C48D C43D O17 119.5(5) . .
C45D C44D C43D 120.0 . .
C45D C44D H44D 120.0 . .
C43D C44D H44D 120.0 . .
C44D C45D C46D 120.0 . .
C44D C45D H45D 120.0 . .
C46D C45D H45D 120.0 . .
C45D C46D C47D 120.0 . .
C45D C46D H46D 120.0 . .
C47D C46D H46D 120.0 . .
C48D C47D C46D 120.0 . .
C48D C47D H47D 120.0 . .
C46D C47D H47D 120.0 . .
C47D C48D C43D 120.0 . .
C47D C48D H48D 120.0 . .
C43D C48D H48D 120.0 . .
O18 C49 C50 123.3(3) . .
O18 C49 C54 116.5(3) . .
C50 C49 C54 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
C50D C49D C54D 120.0 . .
C50D C49D O18 115.3(4) . .
C54D C49D O18 124.7(4) . .
C49D C50D C51D 120.0 . .
C49D C50D H50D 120.0 . .
C51D C50D H50D 120.0 . .
C50D C51D C52D 120.0 . .
C50D C51D H51D 120.0 . .
C52D C51D H51D 120.0 . .
C53D C52D C51D 120.0 . .
C53D C52D H52D 120.0 . .
C51D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C53D C54D C49D 120.0 . .
C53D C54D H54D 120.0 . .
C49D C54D H54D 120.0 . .
H19O O19 H19P 107.9 . .
Cl2 C55 Cl1 129.6(15) . .
Cl2 C55 H55A 104.9 . .
Cl1 C55 H55A 104.9 . .
Cl2 C55 H55B 104.9 . .
Cl1 C55 H55B 104.9 . .
H55A C55 H55B 105.8 . .
Cl1A C55A Cl2A 116.1(19) . .
Cl1A C55A H55C 108.3 . .
Cl2A C55A H55C 108.3 . .
Cl1A C55A H55D 108.3 . .
Cl2A C55A H55D 108.3 . .
H55C C55A H55D 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.982(2) .
Fe1 O5 1.983(2) .
Fe1 O3 1.991(2) .
Fe1 O18 2.007(2) 3_656
Fe1 O17 2.017(2) 3_656
Fe1 O14 2.028(2) 3_656
Fe2 O1 1.981(2) .
Fe2 O6 1.983(2) .
Fe2 O4 1.984(2) .
Fe2 O15 2.007(2) .
Fe2 O16 2.015(2) .
Fe2 O7 2.024(2) .
Fe3 O9 1.830(18) .
Fe3 O2 1.961(2) .
Fe3 O11 1.992(3) .
Fe3 O16 2.013(2) .
Fe3 O8 2.016(2) .
Fe3 O15 2.020(2) .
Fe3 O9D 2.065(7) .
Fe4 O10D 1.940(5) .
Fe4 O2 1.963(2) .
Fe4 O12 1.979(3) .
Fe4 O17 2.010(2) .
Fe4 O18 2.012(3) .
Fe4 O13 2.016(3) .
Fe4 O10 2.147(13) .
O1 H1O 0.9500 .
O2 H2O 0.9500 .
O3 C1 1.252(4) .
O4 C1 1.253(4) .
O5 C6 1.252(4) .
O6 C6 1.248(4) .
O7 C11 1.257(4) .
O8 C11 1.257(4) .
O11 C21 1.225(4) .
O12 C21 1.227(4) .
O13 C26 1.254(4) .
O14 C26 1.259(4) .
O14 Fe1 2.028(2) 3_656
O15 C31D 1.396(4) .
O15 C31 1.402(4) .
O16 C37D 1.356(5) .
O16 C37 1.385(4) .
O17 C43 1.289(5) .
O17 C43D 1.438(6) .
O17 Fe1 2.017(2) 3_656
O18 C49 1.307(4) .
O18 C49D 1.494(4) .
O18 Fe1 2.007(2) 3_656
C1 C2 1.525(4) .
C2 C5 1.500(6) .
C2 C3 1.516(6) .
C2 C4 1.526(6) .
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 .
C6 C7 1.526(4) .
C7 C8 1.513(5) .
C7 C10 1.521(7) .
C7 C9 1.540(6) .
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 .
C11 C12 1.536(4) .
C12 C13 1.526(5) .
C12 C14 1.528(5) .
C12 C15 1.536(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O9 C16 1.269(14) .
O10 C16 1.261(14) .
C16 C17 1.550(14) .
C17 C19 1.481(15) .
C17 C18 1.535(16) .
C17 C20 1.537(16) .
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 .
O9D C16D 1.242(8) .
O10D C16D 1.256(8) .
C16D C17D 1.537(8) .
C17D C19D 1.488(10) .
C17D C20D 1.521(9) .
C17D C18D 1.556(9) .
C18D H18D 0.9800 .
C18D H18E 0.9800 .
C18D H18F 0.9800 .
C19D H19D 0.9800 .
C19D H19E 0.9800 .
C19D H19F 0.9800 .
C20D H20D 0.9800 .
C20D H20E 0.9800 .
C20D H20F 0.9800 .
C21 C22 1.530(5) .
C22 C23 1.459(9) .
C22 C24D 1.467(9) .
C22 C25 1.474(9) .
C22 C23D 1.512(10) .
C22 C24 1.585(9) .
C22 C25D 1.626(8) .
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 .
C23D H23D 0.9800 .
C23D H23E 0.9800 .
C23D H23F 0.9800 .
C24D H24D 0.9800 .
C24D H24E 0.9800 .
C24D H24F 0.9800 .
C25D H25D 0.9800 .
C25D H25E 0.9800 .
C25D H25F 0.9800 .
C26 C27D 1.534(17) .
C26 C27 1.549(6) .
C27 C29 1.514(8) .
C27 C30 1.517(10) .
C27 C28 1.532(11) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28F 1.2297 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H28D 1.0176 .
C30 H28E 1.4095 .
C27D C29D 1.508(18) .
C27D C28D 1.52(2) .
C27D C30D 1.52(2) .
C28D H28D 0.9800 .
C28D H28E 0.9800 .
C28D H28F 0.9800 .
C29D H29D 0.9800 .
C29D H29E 0.9800 .
C29D H29F 0.9800 .
C30D H30D 0.9800 .
C30D H30E 0.9800 .
C30D H30F 0.9800 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C31D C32D 1.3900 .
C31D C36D 1.3900 .
C32D C33D 1.3900 .
C32D H32D 0.9500 .
C33D C34D 1.3900 .
C33D H33D 0.9500 .
C34D C35D 1.3900 .
C34D H34D 0.9500 .
C35D C36D 1.3900 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 H42 0.9500 .
C37D C38D 1.3900 .
C37D C42D 1.3900 .
C38D C39D 1.3900 .
C38D H38D 0.9500 .
C39D C40D 1.3900 .
C39D H39D 0.9500 .
C40D C41D 1.3900 .
C40D H40D 0.9500 .
C41D C42D 1.3900 .
C41D H41D 0.9500 .
C42D H42D 0.9500 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C43D C44D 1.3900 .
C43D C48D 1.3900 .
C44D C45D 1.3900 .
C44D H44D 0.9500 .
C45D C46D 1.3900 .
C45D H45D 0.9500 .
C46D C47D 1.3900 .
C46D H46D 0.9500 .
C47D C48D 1.3900 .
C47D H47D 0.9500 .
C48D H48D 0.9500 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 H54 0.9500 .
C49D C50D 1.3900 .
C49D C54D 1.3900 .
C50D C51D 1.3900 .
C50D H50D 0.9500 .
C51D C52D 1.3900 .
C51D H51D 0.9500 .
C52D C53D 1.3900 .
C52D H52D 0.9500 .
C53D C54D 1.3900 .
C53D H53D 0.9500 .
C54D H54D 0.9500 .
O19 H19O 0.8499 .
O19 H19P 0.8500 .
Cl1 C55 1.716(13) .
Cl2 C55 1.710(13) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
Cl1A C55A 1.714(14) .
Cl2A C55A 1.729(14) .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O19 0.95 2.14 3.081(6) 170.9 3_656
O2 H2O O19 0.95 2.07 2.991(6) 163.7 3_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Fe2 O1 Fe1 -44.91(15) . .
O4 Fe2 O1 Fe1 49.65(14) . .
O15 Fe2 O1 Fe1 -139.04(13) . .
O16 Fe2 O1 Fe1 144.34(13) . .
O7 Fe2 O1 Fe1 31.3(12) . .
O5 Fe1 O1 Fe2 46.24(14) . .
O3 Fe1 O1 Fe2 -47.07(14) . .
O18 Fe1 O1 Fe2 139.74(13) 3_656 .
O17 Fe1 O1 Fe2 -143.89(13) 3_656 .
O14 Fe1 O1 Fe2 -37(2) 3_656 .
O9 Fe3 O2 Fe4 -41.3(6) . .
O11 Fe3 O2 Fe4 44.78(16) . .
O16 Fe3 O2 Fe4 -142.93(13) . .
O8 Fe3 O2 Fe4 -6(3) . .
O15 Fe3 O2 Fe4 140.79(13) . .
O9D Fe3 O2 Fe4 -50.9(2) . .
O10D Fe4 O2 Fe3 40.2(2) . .
O12 Fe4 O2 Fe3 -47.75(17) . .
O17 Fe4 O2 Fe3 -142.79(13) . .
O18 Fe4 O2 Fe3 140.68(13) . .
O13 Fe4 O2 Fe3 16(2) . .
O10 Fe4 O2 Fe3 56.8(3) . .
O1 Fe1 O3 C1 19.7(3) . .
O5 Fe1 O3 C1 -72.6(3) . .
O18 Fe1 O3 C1 145.1(6) 3_656 .
O17 Fe1 O3 C1 110.8(3) 3_656 .
O14 Fe1 O3 C1 -159.8(3) 3_656 .
O1 Fe2 O4 C1 -29.3(3) . .
O6 Fe2 O4 C1 62.5(3) . .
O15 Fe2 O4 C1 -149.9(5) . .
O16 Fe2 O4 C1 -121.8(3) . .
O7 Fe2 O4 C1 149.2(3) . .
O1 Fe1 O5 C6 -25.1(3) . .
O3 Fe1 O5 C6 66.7(3) . .
O18 Fe1 O5 C6 -118.4(3) 3_656 .
O17 Fe1 O5 C6 -132.3(5) 3_656 .
O14 Fe1 O5 C6 152.0(3) 3_656 .
O1 Fe2 O6 C6 21.6(4) . .
O4 Fe2 O6 C6 -68.8(4) . .
O15 Fe2 O6 C6 116.6(4) . .
O16 Fe2 O6 C6 136.0(5) . .
O7 Fe2 O6 C6 -153.7(4) . .
O1 Fe2 O7 C11 149.2(10) . .
O6 Fe2 O7 C11 -134.4(3) . .
O4 Fe2 O7 C11 130.8(3) . .
O15 Fe2 O7 C11 -40.4(3) . .
O16 Fe2 O7 C11 36.0(3) . .
O9 Fe3 O8 C11 -139.2(7) . .
O2 Fe3 O8 C11 -174(2) . .
O11 Fe3 O8 C11 134.5(3) . .
O16 Fe3 O8 C11 -37.7(3) . .
O15 Fe3 O8 C11 38.5(3) . .
O9D Fe3 O8 C11 -129.7(4) . .
O9 Fe3 O11 C21 74.5(7) . .
O2 Fe3 O11 C21 -20.8(5) . .
O16 Fe3 O11 C21 -141.1(6) . .
O8 Fe3 O11 C21 157.3(5) . .
O15 Fe3 O11 C21 -112.9(4) . .
O9D Fe3 O11 C21 69.6(5) . .
O10D Fe4 O12 C21 -64.0(5) . .
O2 Fe4 O12 C21 30.2(4) . .
O17 Fe4 O12 C21 124.4(4) . .
O18 Fe4 O12 C21 146.8(6) . .
O13 Fe4 O12 C21 -146.5(4) . .
O10 Fe4 O12 C21 -55.5(5) . .
O10D Fe4 O13 C26 137.4(5) . .
O2 Fe4 O13 C26 162.0(19) . .
O12 Fe4 O13 C26 -134.3(5) . .
O17 Fe4 O13 C26 -39.4(5) . .
O18 Fe4 O13 C26 37.0(5) . .
O10 Fe4 O13 C26 121.2(6) . .
O1 Fe2 O15 C31D 106.7(4) . .
O6 Fe2 O15 C31D 14.6(4) . .
O4 Fe2 O15 C31D -133.0(6) . .
O16 Fe2 O15 C31D -162.0(4) . .
O7 Fe2 O15 C31D -72.5(4) . .
O1 Fe2 O15 C31 76.8(2) . .
O6 Fe2 O15 C31 -15.3(3) . .
O4 Fe2 O15 C31 -162.9(5) . .
O16 Fe2 O15 C31 168.2(3) . .
O7 Fe2 O15 C31 -102.3(2) . .
O1 Fe2 O15 Fe3 -110.19(10) . .
O6 Fe2 O15 Fe3 157.69(10) . .
O4 Fe2 O15 Fe3 10.1(6) . .
O16 Fe2 O15 Fe3 -18.85(9) . .
O7 Fe2 O15 Fe3 70.63(10) . .
O9 Fe3 O15 C31D 102(4) . .
O2 Fe3 O15 C31D -94.0(3) . .
O11 Fe3 O15 C31D -2.0(3) . .
O16 Fe3 O15 C31D 173.7(3) . .
O8 Fe3 O15 C31D 84.7(3) . .
O9D Fe3 O15 C31D 165.8(11) . .
O9 Fe3 O15 C31 117(4) . .
O2 Fe3 O15 C31 -78.6(4) . .
O11 Fe3 O15 C31 13.3(4) . .
O16 Fe3 O15 C31 -171.0(4) . .
O8 Fe3 O15 C31 100.0(4) . .
O9D Fe3 O15 C31 -178.9(11) . .
O9 Fe3 O15 Fe2 -53(4) . .
O2 Fe3 O15 Fe2 111.22(10) . .
O11 Fe3 O15 Fe2 -156.78(11) . .
O16 Fe3 O15 Fe2 18.88(9) . .
O8 Fe3 O15 Fe2 -70.13(11) . .
O9D Fe3 O15 Fe2 10.9(11) . .
O9 Fe3 O16 C37D -6.6(7) . .
O2 Fe3 O16 C37D 89.5(4) . .
O11 Fe3 O16 C37D -150.2(8) . .
O8 Fe3 O16 C37D -88.8(4) . .
O15 Fe3 O16 C37D -179.2(4) . .
O9D Fe3 O16 C37D -0.8(4) . .
O9 Fe3 O16 C37 -12.3(7) . .
O2 Fe3 O16 C37 83.8(4) . .
O11 Fe3 O16 C37 -155.9(8) . .
O8 Fe3 O16 C37 -94.5(4) . .
O15 Fe3 O16 C37 175.1(4) . .
O9D Fe3 O16 C37 -6.5(4) . .
O9 Fe3 O16 Fe2 153.8(6) . .
O2 Fe3 O16 Fe2 -110.16(10) . .
O11 Fe3 O16 Fe2 10.2(8) . .
O8 Fe3 O16 Fe2 71.56(11) . .
O15 Fe3 O16 Fe2 -18.81(9) . .
O9D Fe3 O16 Fe2 159.6(2) . .
O1 Fe2 O16 C37D -90.5(5) . .
O6 Fe2 O16 C37D 155.1(7) . .
O4 Fe2 O16 C37D 0.0(5) . .
O15 Fe2 O16 C37D 175.1(5) . .
O7 Fe2 O16 C37D 85.0(5) . .
O1 Fe2 O16 C37 -78.6(3) . .
O6 Fe2 O16 C37 167.0(5) . .
O4 Fe2 O16 C37 11.8(3) . .
O15 Fe2 O16 C37 -173.0(3) . .
O7 Fe2 O16 C37 96.9(3) . .
O1 Fe2 O16 Fe3 113.33(10) . .
O6 Fe2 O16 Fe3 -1.0(6) . .
O4 Fe2 O16 Fe3 -156.21(10) . .
O15 Fe2 O16 Fe3 18.91(9) . .
O7 Fe2 O16 Fe3 -71.17(10) . .
O10D Fe4 O17 C43 -113.7(12) . .
O2 Fe4 O17 C43 86.3(3) . .
O12 Fe4 O17 C43 -5.8(3) . .
O18 Fe4 O17 C43 177.9(3) . .
O13 Fe4 O17 C43 -92.4(3) . .
O10 Fe4 O17 C43 173.8(10) . .
O10D Fe4 O17 C43D -109.3(13) . .
O2 Fe4 O17 C43D 90.7(6) . .
O12 Fe4 O17 C43D -1.3(6) . .
O18 Fe4 O17 C43D -177.7(6) . .
O13 Fe4 O17 C43D -87.9(6) . .
O10 Fe4 O17 C43D 178.3(11) . .
O10D Fe4 O17 Fe1 49.6(12) . 3_656
O2 Fe4 O17 Fe1 -110.41(10) . 3_656
O12 Fe4 O17 Fe1 157.53(11) . 3_656
O18 Fe4 O17 Fe1 -18.78(9) . 3_656
O13 Fe4 O17 Fe1 70.96(13) . 3_656
O10 Fe4 O17 Fe1 -22.8(10) . 3_656
O10D Fe4 O18 C49 -1.3(3) . .
O2 Fe4 O18 C49 -96.1(3) . .
O12 Fe4 O18 C49 147.3(7) . .
O17 Fe4 O18 C49 170.3(3) . .
O13 Fe4 O18 C49 80.9(3) . .
O10 Fe4 O18 C49 -11.0(4) . .
O10D Fe4 O18 C49D 22.8(4) . .
O2 Fe4 O18 C49D -72.0(4) . .
O12 Fe4 O18 C49D 171.4(7) . .
O17 Fe4 O18 C49D -165.6(4) . .
O13 Fe4 O18 C49D 104.9(4) . .
O10 Fe4 O18 C49D 13.1(5) . .
O10D Fe4 O18 Fe1 -152.76(16) . 3_656
O2 Fe4 O18 Fe1 112.49(10) . 3_656
O12 Fe4 O18 Fe1 -4.1(8) . 3_656
O17 Fe4 O18 Fe1 18.90(9) . 3_656
O13 Fe4 O18 Fe1 -70.59(13) . 3_656
O10 Fe4 O18 Fe1 -162.5(3) . 3_656
Fe1 O3 C1 O4 -0.6(5) . .
Fe1 O3 C1 C2 177.2(2) . .
Fe2 O4 C1 O3 7.1(5) . .
Fe2 O4 C1 C2 -170.8(2) . .
O3 C1 C2 C5 120.3(4) . .
O4 C1 C2 C5 -61.7(5) . .
O3 C1 C2 C3 -0.6(5) . .
O4 C1 C2 C3 177.4(4) . .
O3 C1 C2 C4 -121.5(4) . .
O4 C1 C2 C4 56.5(5) . .
Fe2 O6 C6 O5 -2.5(6) . .
Fe2 O6 C6 C7 174.5(3) . .
Fe1 O5 C6 O6 4.8(6) . .
Fe1 O5 C6 C7 -172.1(3) . .
O6 C6 C7 C8 175.9(4) . .
O5 C6 C7 C8 -6.9(6) . .
O6 C6 C7 C10 54.6(5) . .
O5 C6 C7 C10 -128.2(4) . .
O6 C6 C7 C9 -61.7(5) . .
O5 C6 C7 C9 115.4(4) . .
Fe2 O7 C11 O8 3.6(5) . .
Fe2 O7 C11 C12 -176.4(2) . .
Fe3 O8 C11 O7 -2.6(5) . .
Fe3 O8 C11 C12 177.4(2) . .
O7 C11 C12 C13 -0.1(5) . .
O8 C11 C12 C13 179.9(3) . .
O7 C11 C12 C14 120.5(3) . .
O8 C11 C12 C14 -59.5(4) . .
O7 C11 C12 C15 -121.0(3) . .
O8 C11 C12 C15 59.0(4) . .
O2 Fe3 O9 C16 -2.9(15) . .
O11 Fe3 O9 C16 -94.4(15) . .
O16 Fe3 O9 C16 90.9(15) . .
O8 Fe3 O9 C16 178.5(15) . .
O15 Fe3 O9 C16 161(3) . .
O9D Fe3 O9 C16 59(4) . .
O10D Fe4 O10 C16 65.2(13) . .
O2 Fe4 O10 C16 -52.7(9) . .
O12 Fe4 O10 C16 37.8(9) . .
O17 Fe4 O10 C16 -141.8(8) . .
O18 Fe4 O10 C16 -145.8(9) . .
O13 Fe4 O10 C16 124.8(9) . .
Fe4 O10 C16 O9 26.1(9) . .
Fe4 O10 C16 C17 -153.9(8) . .
Fe3 O9 C16 O10 9.9(15) . .
Fe3 O9 C16 C17 -170.1(15) . .
O10 C16 C17 C19 -43.1(13) . .
O9 C16 C17 C19 136.9(13) . .
O10 C16 C17 C18 82.8(11) . .
O9 C16 C17 C18 -97.2(11) . .
O10 C16 C17 C20 -166.6(12) . .
O9 C16 C17 C20 13.4(12) . .
O9 Fe3 O9D C16D -79(4) . .
O2 Fe3 O9D C16D 39.6(5) . .
O11 Fe3 O9D C16D -52.2(5) . .
O16 Fe3 O9D C16D 132.3(5) . .
O8 Fe3 O9D C16D -138.7(5) . .
O15 Fe3 O9D C16D 140.0(8) . .
O2 Fe4 O10D C16D -1.5(5) . .
O12 Fe4 O10D C16D 90.0(5) . .
O17 Fe4 O10D C16D -161.5(8) . .
O18 Fe4 O10D C16D -94.9(5) . .
O13 Fe4 O10D C16D 176.9(5) . .
O10 Fe4 O10D C16D -63.5(12) . .
Fe3 O9D C16D O10D -11.3(5) . .
Fe3 O9D C16D C17D 168.7(5) . .
Fe4 O10D C16D O9D -13.6(5) . .
Fe4 O10D C16D C17D 166.4(5) . .
O9D C16D C17D C19D 54.6(6) . .
O10D C16D C17D C19D -125.4(6) . .
O9D C16D C17D C20D 176.9(5) . .
O10D C16D C17D C20D -3.1(5) . .
O9D C16D C17D C18D -67.5(6) . .
O10D C16D C17D C18D 112.5(6) . .
Fe3 O11 C21 O12 3.7(7) . .
Fe3 O11 C21 C22 -173.9(3) . .
Fe4 O12 C21 O11 -9.9(7) . .
Fe4 O12 C21 C22 167.7(3) . .
O11 C21 C22 C23 55.6(9) . .
O12 C21 C22 C23 -122.1(9) . .
O11 C21 C22 C24D -122.3(10) . .
O12 C21 C22 C24D 60.0(10) . .
O11 C21 C22 C25 -80.4(9) . .
O12 C21 C22 C25 101.9(9) . .
O11 C21 C22 C23D 106.2(8) . .
O12 C21 C22 C23D -71.5(8) . .
O11 C21 C22 C24 163.6(8) . .
O12 C21 C22 C24 -14.1(8) . .
O11 C21 C22 C25D -2.1(6) . .
O12 C21 C22 C25D -179.9(5) . .
Fe4 O13 C26 O14 1.3(8) . .
Fe4 O13 C26 C27D -165.3(11) . .
Fe4 O13 C26 C27 177.6(4) . .
Fe1 O14 C26 O13 -0.5(7) 3_656 .
Fe1 O14 C26 C27D 166.1(11) 3_656 .
Fe1 O14 C26 C27 -176.8(4) 3_656 .
O13 C26 C27 C29 179.5(6) . .
O14 C26 C27 C29 -3.9(9) . .
C27D C26 C27 C29 82(4) . .
O13 C26 C27 C30 56.5(8) . .
O14 C26 C27 C30 -127.0(6) . .
C27D C26 C27 C30 -41(4) . .
O13 C26 C27 C28 -60.4(8) . .
O14 C26 C27 C28 116.2(6) . .
C27D C26 C27 C28 -158(5) . .
O13 C26 C27D C29D -130.0(14) . .
O14 C26 C27D C29D 62.2(18) . .
C27 C26 C27D C29D -40(3) . .
O13 C26 C27D C28D -14(2) . .
O14 C26 C27D C28D 178.6(17) . .
C27 C26 C27D C28D 77(5) . .
O13 C26 C27D C30D 111.6(16) . .
O14 C26 C27D C30D -56.2(19) . .
C27 C26 C27D C30D -158(5) . .
C31D O15 C31 C32 152.7(7) . .
Fe2 O15 C31 C32 -66.5(4) . .
Fe3 O15 C31 C32 124.5(3) . .
C31D O15 C31 C36 -23.2(5) . .
Fe2 O15 C31 C36 117.5(3) . .
Fe3 O15 C31 C36 -51.5(5) . .
C36 C31 C32 C33 0.0 . .
O15 C31 C32 C33 -175.8(4) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
O15 C31 C36 C35 176.1(4) . .
C31 O15 C31D C32D -76.6(6) . .
Fe2 O15 C31D C32D -135.1(3) . .
Fe3 O15 C31D C32D 84.5(4) . .
C31 O15 C31D C36D 96.9(6) . .
Fe2 O15 C31D C36D 38.5(6) . .
Fe3 O15 C31D C36D -102.0(4) . .
C36D C31D C32D C33D 0.0 . .
O15 C31D C32D C33D 173.6(5) . .
C31D C32D C33D C34D 0.0 . .
C32D C33D C34D C35D 0.0 . .
C33D C34D C35D C36D 0.0 . .
C34D C35D C36D C31D 0.0 . .
C32D C31D C36D C35D 0.0 . .
O15 C31D C36D C35D -173.4(5) . .
C37D O16 C37 C38 33.3(16) . .
Fe3 O16 C37 C38 53.7(5) . .
Fe2 O16 C37 C38 -109.8(4) . .
C37D O16 C37 C42 -144.4(19) . .
Fe3 O16 C37 C42 -124.0(3) . .
Fe2 O16 C37 C42 72.5(4) . .
O16 C37 C38 C39 -177.7(5) . .
C42 C37 C38 C39 0.0 . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C37 0.0 . .
O16 C37 C42 C41 177.7(5) . .
C38 C37 C42 C41 0.0 . .
C37 O16 C37D C38D -93.6(18) . .
Fe3 O16 C37D C38D 103.4(5) . .
Fe2 O16 C37D C38D -49.1(8) . .
C37 O16 C37D C42D 84.9(18) . .
Fe3 O16 C37D C42D -78.2(5) . .
Fe2 O16 C37D C42D 129.4(4) . .
O16 C37D C38D C39D 178.5(8) . .
C42D C37D C38D C39D 0.0 . .
C37D C38D C39D C40D 0.0 . .
C38D C39D C40D C41D 0.0 . .
C39D C40D C41D C42D 0.0 . .
C40D C41D C42D C37D 0.0 . .
O16 C37D C42D C41D -178.5(7) . .
C38D C37D C42D C41D 0.0 . .
C43D O17 C43 C44 -53.2(19) . .
Fe4 O17 C43 C44 114.5(3) . .
Fe1 O17 C43 C44 -42.3(5) 3_656 .
C43D O17 C43 C48 127(2) . .
Fe4 O17 C43 C48 -64.9(5) . .
Fe1 O17 C43 C48 138.3(3) 3_656 .
O17 C43 C44 C45 -179.4(5) . .
C48 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
O17 C43 C48 C47 179.4(5) . .
C44 C43 C48 C47 0.0 . .
C43 O17 C43D C44D 77.0(19) . .
Fe4 O17 C43D C44D 61.8(7) . .
Fe1 O17 C43D C44D -94.0(5) 3_656 .
C43 O17 C43D C48D -106(2) . .
Fe4 O17 C43D C48D -121.7(5) . .
Fe1 O17 C43D C48D 82.5(6) 3_656 .
C48D C43D C44D C45D 0.0 . .
O17 C43D C44D C45D 176.5(7) . .
C43D C44D C45D C46D 0.0 . .
C44D C45D C46D C47D 0.0 . .
C45D C46D C47D C48D 0.0 . .
C46D C47D C48D C43D 0.0 . .
C44D C43D C48D C47D 0.0 . .
O17 C43D C48D C47D -176.5(7) . .
C49D O18 C49 C50 110.9(8) . .
Fe1 O18 C49 C50 37.7(6) 3_656 .
Fe4 O18 C49 C50 -101.4(3) . .
C49D O18 C49 C54 -63.9(7) . .
Fe1 O18 C49 C54 -137.1(3) 3_656 .
Fe4 O18 C49 C54 83.8(3) . .
O18 C49 C50 C51 -174.6(5) . .
C54 C49 C50 C51 0.0 . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C49 0.0 . .
O18 C49 C54 C53 174.9(5) . .
C50 C49 C54 C53 0.0 . .
C49 O18 C49D C50D -13.1(5) . .
Fe1 O18 C49D C50D 114.5(4) 3_656 .
Fe4 O18 C49D C50D -60.4(6) . .
C49 O18 C49D C54D 165.3(9) . .
Fe1 O18 C49D C54D -67.2(5) 3_656 .
Fe4 O18 C49D C54D 117.9(4) . .
C54D C49D C50D C51D 0.0 . .
O18 C49D C50D C51D 178.4(5) . .
C49D C50D C51D C52D 0.0 . .
C50D C51D C52D C53D 0.0 . .
C51D C52D C53D C54D 0.0 . .
C52D C53D C54D C49D 0.0 . .
C50D C49D C54D C53D 0.0 . .
O18 C49D C54D C53D -178.3(6) . .
