#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329918.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_4329918
loop_
_publ_author_name
'E. Carolina Sañudo'
'Jorge Salinas Uber'
'Alba Pons Balagué'
'Olivier Roubeau'
'Guillem Aromí'
_publ_section_title
;
 Molecular [(Fe3)-(Fe3)] and [(Fe4)-(Fe4)] Coordination Cluster Pairs as
 Single or Composite Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8441
_journal_page_last               8446
_journal_paper_doi               10.1021/ic300995g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C154 H128 Fe8 N4 O42, 4(C H Cl3)'
_chemical_formula_sum            'C158 H132 Cl12 Fe8 N4 O42'
_chemical_formula_weight         3630.88
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3941(6)
_cell_length_b                   27.2076(10)
_cell_length_c                   19.6672(6)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      21.645
_cell_measurement_theta_min      2.5
_cell_volume                     7775.2(5)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15999
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/4
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         15999
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0646
_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)+(0.0645P)²+30.9590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                9354
_reflns_number_total             15999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_003.cif
_cod_data_source_block           cs3003new
_cod_database_code               4329918
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 0.82735(5) 0.09411(2) 0.03704(4) 0.02876(19) Uani 1 1 d . . .
Fe2 Fe 1.01198(6) 0.10131(3) 0.14105(4) 0.03075(19) Uani 1 1 d . . .
Fe3 Fe 0.96296(6) 0.18930(3) 0.02021(4) 0.0366(2) Uani 1 1 d . . .
Fe4 Fe 0.85113(6) 0.04301(3) 0.19440(4) 0.02989(19) Uani 1 1 d . . .
O1 O 0.9012(2) 0.06248(11) 0.12538(17) 0.0268(8) Uani 1 1 d . . .
O2 O 0.9457(3) 0.12545(12) 0.04674(18) 0.0304(8) Uani 1 1 d . . .
O3 O 1.0725(3) 0.07193(14) 0.2395(2) 0.0388(9) Uani 1 1 d . D .
O4 O 0.9533(3) 0.07140(13) 0.28098(19) 0.0362(9) Uani 1 1 d . D .
O5 O 1.1334(3) 0.13206(13) 0.1490(2) 0.0418(10) Uani 1 1 d . . .
O6 O 1.1044(3) 0.18645(14) 0.0597(2) 0.0444(10) Uani 1 1 d . . .
O7 O 0.7636(3) 0.12705(12) -0.05728(19) 0.0356(9) Uani 1 1 d . . .
O8 O 0.8272(3) 0.20171(12) -0.0306(2) 0.0413(10) Uani 1 1 d . . .
O10 O 0.9192(3) -0.02097(12) 0.21605(19) 0.0358(9) Uani 1 1 d . . .
O11 O 0.9847(3) 0.25890(13) -0.0085(2) 0.0453(11) Uani 1 1 d . . .
O12 O 0.9700(3) 0.16793(12) -0.0758(2) 0.0452(11) Uani 1 1 d . . .
O13 O 0.9586(3) 0.22122(12) 0.11139(19) 0.0358(9) Uani 1 1 d . . .
O14 O 0.9801(3) 0.15956(13) 0.19108(19) 0.0360(9) Uani 1 1 d . . .
O15 O 0.7441(3) 0.00626(13) 0.1226(2) 0.0388(9) Uani 1 1 d . . .
O16 O 0.7175(3) 0.04997(12) 0.02167(19) 0.0329(8) Uani 1 1 d . . .
O17 O 0.7736(3) 0.14358(12) 0.08861(19) 0.0333(9) Uani 1 1 d . . .
O18 O 0.7724(3) 0.10359(13) 0.1878(2) 0.0348(9) Uani 1 1 d . . .
O19 O 0.7897(3) 0.02232(13) 0.2668(2) 0.0385(9) Uani 1 1 d . . .
O20 O 0.6298(4) 0.0495(2) 0.2596(3) 0.0737(15) Uani 1 1 d . . .
O21 O 0.9892(4) 0.34199(16) 0.0460(3) 0.0706(16) Uani 1 1 d . . .
O22 O 0.9047(3) -0.10743(14) 0.1220(2) 0.0435(10) Uani 1 1 d . . .
N1 N 1.0703(3) 0.03943(15) 0.0962(2) 0.0297(10) Uani 1 1 d . . .
N2 N 0.8665(3) 0.03552(14) -0.0283(2) 0.0282(10) Uani 1 1 d . . .
C1 C 0.8926(4) 0.04430(18) -0.0852(3) 0.0333(12) Uani 1 1 d . . .
H1 H 0.8893 0.0762 -0.1027 0.040 Uiso 1 1 calc R . .
C2 C 0.8723(4) -0.01104(17) -0.0052(3) 0.0289(12) Uani 1 1 d . . .
H2 H 0.8546 -0.0186 0.0344 0.035 Uiso 1 1 calc R . .
C3 C 1.0753(4) -0.00719(19) 0.1194(3) 0.0346(13) Uani 1 1 d . . .
H3 H 1.0570 -0.0148 0.1588 0.042 Uiso 1 1 calc R . .
C4 C 1.0962(4) 0.04805(18) 0.0389(3) 0.0315(12) Uani 1 1 d . . .
H4 H 1.0928 0.0799 0.0211 0.038 Uiso 1 1 calc R . .
C5 C 0.7562(4) 0.14047(18) 0.1468(3) 0.0289(11) Uani 1 1 d . . .
C6 C 0.7141(4) 0.18423(19) 0.1703(3) 0.0322(12) Uani 1 1 d . . .
C7 C 0.7336(4) 0.1902(2) 0.2449(3) 0.0408(14) Uani 1 1 d . . .
H7A H 0.7681 0.1665 0.2764 0.049 Uiso 1 1 calc R . .
C8 C 0.7025(5) 0.2308(2) 0.2720(4) 0.0535(17) Uani 1 1 d . . .
H8A H 0.7176 0.2349 0.3215 0.064 Uiso 1 1 calc R . .
C9 C 0.6490(5) 0.2649(2) 0.2255(4) 0.0535(17) Uani 1 1 d . . .
H9A H 0.6270 0.2921 0.2434 0.064 Uiso 1 1 calc R . .
C10 C 0.6280(4) 0.2591(2) 0.1527(4) 0.0490(16) Uani 1 1 d . . .
H10A H 0.5914 0.2826 0.1220 0.059 Uiso 1 1 calc R . .
C11 C 0.6602(4) 0.2186(2) 0.1228(3) 0.0390(13) Uani 1 1 d . . .
C12 C 0.6321(5) 0.2144(2) 0.0422(3) 0.0600(19) Uani 1 1 d . . .
H12A H 0.6585 0.1852 0.0298 0.090 Uiso 1 1 calc R . .
H12B H 0.6536 0.2426 0.0232 0.090 Uiso 1 1 calc R . .
H12C H 0.5662 0.2126 0.0222 0.090 Uiso 1 1 calc R . .
C13 C 0.9609(4) 0.20405(18) 0.1716(3) 0.0313(12) Uani 1 1 d . . .
C14 C 0.9430(4) 0.2376(2) 0.2256(3) 0.0366(13) Uani 1 1 d . . .
C15 C 0.9837(5) 0.2266(2) 0.2983(3) 0.0526(17) Uani 1 1 d . . .
H15A H 1.0181 0.1979 0.3119 0.063 Uiso 1 1 calc R . .
C16 C 0.9732(7) 0.2578(3) 0.3501(4) 0.081(3) Uani 1 1 d . . .
H16A H 1.0027 0.2511 0.3987 0.097 Uiso 1 1 calc R . .
C17 C 0.9188(7) 0.2989(3) 0.3294(5) 0.085(3) Uani 1 1 d . . .
H17A H 0.9104 0.3196 0.3643 0.103 Uiso 1 1 calc R . .
C18 C 0.8775(6) 0.3095(3) 0.2593(5) 0.075(2) Uani 1 1 d . . .
H18A H 0.8409 0.3375 0.2468 0.090 Uiso 1 1 calc R . .
C19 C 0.8883(5) 0.2793(2) 0.2042(4) 0.0505(17) Uani 1 1 d . . .
C20 C 0.8397(6) 0.2928(3) 0.1284(5) 0.081(3) Uani 1 1 d . . .
H20A H 0.8058 0.3227 0.1268 0.121 Uiso 1 1 calc R . .
H20B H 0.7980 0.2670 0.1053 0.121 Uiso 1 1 calc R . .
H20C H 0.8836 0.2976 0.1040 0.121 Uiso 1 1 calc R . .
C21 C 0.7011(4) 0.01429(18) 0.0574(3) 0.0325(12) Uani 1 1 d . . .
C22 C 0.6273(4) -0.02091(19) 0.0170(3) 0.0375(13) Uani 1 1 d . . .
C23 C 0.6031(5) -0.0212(2) -0.0587(4) 0.0533(17) Uani 1 1 d . . .
H23A H 0.6316 0.0009 -0.0807 0.064 Uiso 1 1 calc R . .
C24 C 0.5398(6) -0.0526(3) -0.1002(4) 0.074(2) Uani 1 1 d . . .
H24A H 0.5265 -0.0530 -0.1499 0.089 Uiso 1 1 calc R . .
C25 C 0.4959(5) -0.0834(3) -0.0686(4) 0.068(2) Uani 1 1 d . . .
H25A H 0.4513 -0.1045 -0.0973 0.081 Uiso 1 1 calc R . .
C26 C 0.5153(5) -0.0845(2) 0.0046(5) 0.062(2) Uani 1 1 d . . .
H26A H 0.4834 -0.1060 0.0245 0.075 Uiso 1 1 calc R . .
C27 C 0.5839(5) -0.0530(2) 0.0506(4) 0.0481(16) Uani 1 1 d . . .
C28 C 0.6016(6) -0.0548(3) 0.1278(4) 0.071(2) Uani 1 1 d . . .
H28A H 0.6491 -0.0317 0.1514 0.107 Uiso 1 1 calc R . .
H28B H 0.6210 -0.0873 0.1452 0.107 Uiso 1 1 calc R . .
H28C H 0.5463 -0.0467 0.1378 0.107 Uiso 1 1 calc R . .
C29 C 0.7742(4) 0.17167(19) -0.0741(3) 0.0356(13) Uani 1 1 d . . .
C30 C 0.7238(4) 0.1876(2) -0.1490(3) 0.0355(13) Uani 1 1 d . . .
C31 C 0.7528(5) 0.2316(2) -0.1704(3) 0.0503(16) Uani 1 1 d . . .
H31A H 0.7968 0.2505 -0.1368 0.060 Uiso 1 1 calc R . .
C32 C 0.7172(5) 0.2477(3) -0.2407(4) 0.065(2) Uani 1 1 d . . .
H32A H 0.7373 0.2771 -0.2547 0.078 Uiso 1 1 calc R . .
C33 C 0.6517(5) 0.2197(3) -0.2898(4) 0.059(2) Uani 1 1 d . . .
H33A H 0.6292 0.2294 -0.3378 0.071 Uiso 1 1 calc R . .
C34 C 0.6197(5) 0.1782(3) -0.2688(4) 0.0549(17) Uani 1 1 d . . .
H34A H 0.5735 0.1606 -0.3026 0.066 Uiso 1 1 calc R . .
C35 C 0.6536(4) 0.1606(2) -0.1978(3) 0.0434(15) Uani 1 1 d . . .
C36 C 0.6122(5) 0.1148(3) -0.1771(4) 0.077(3) Uani 1 1 d . . .
H36A H 0.6423 0.1079 -0.1269 0.116 Uiso 1 1 calc R . .
H36B H 0.6205 0.0875 -0.2054 0.116 Uiso 1 1 calc R . .
H36C H 0.5477 0.1199 -0.1860 0.116 Uiso 1 1 calc R . .
C37 C 1.1595(5) 0.1627(2) 0.1107(4) 0.0427(15) Uani 1 1 d . . .
C38 C 1.2611(5) 0.1698(2) 0.1301(4) 0.0468(16) Uani 1 1 d . . .
C39 C 1.3178(5) 0.1418(3) 0.1853(5) 0.069(2) Uani 1 1 d . . .
H39A H 1.2916 0.1193 0.2084 0.082 Uiso 1 1 calc R . .
C40 C 1.4118(6) 0.1461(3) 0.2073(6) 0.085(3) Uani 1 1 d . . .
H40A H 1.4487 0.1269 0.2449 0.102 Uiso 1 1 calc R . .
C41 C 1.4510(6) 0.1791(3) 0.1730(5) 0.071(2) Uani 1 1 d . . .
H41A H 1.5146 0.1823 0.1874 0.085 Uiso 1 1 calc R . .
C42 C 1.3962(6) 0.2070(3) 0.1177(5) 0.068(2) Uani 1 1 d . . .
H42A H 1.4234 0.2287 0.0942 0.081 Uiso 1 1 calc R . .
C43 C 1.2998(5) 0.2038(2) 0.0954(4) 0.0572(19) Uani 1 1 d . . .
C44 C 1.2450(7) 0.2388(4) 0.0381(5) 0.110(4) Uani 1 1 d . . .
H44A H 1.1805 0.2326 0.0277 0.165 Uiso 1 1 calc R . .
H44B H 1.2609 0.2342 -0.0047 0.165 Uiso 1 1 calc R . .
H44C H 1.2587 0.2720 0.0549 0.165 Uiso 1 1 calc R . .
C45 C 1.0369(5) 0.0732(2) 0.2887(3) 0.0479(16) Uani 1 1 d . . .
C48 C 0.8379(4) -0.0603(2) 0.2853(3) 0.0418(15) Uani 1 1 d . . .
H48A H 0.8323 -0.0895 0.3081 0.050 Uiso 1 1 calc R . .
C49 C 0.9028(4) -0.05802(18) 0.2504(3) 0.0357(13) Uani 1 1 d . . .
C50 C 0.9600(4) -0.10265(19) 0.2516(3) 0.0406(14) Uani 1 1 d . . .
C51 C 1.0152(5) -0.1214(2) 0.3172(3) 0.0502(17) Uani 1 1 d . . .
H51 H 1.0152 -0.1065 0.3597 0.060 Uiso 1 1 calc R . .
C52 C 0.9590(4) -0.12535(19) 0.1875(3) 0.0377(14) Uani 1 1 d . . .
C53 C 0.7800(4) -0.0210(2) 0.2882(3) 0.0409(14) Uani 1 1 d . . .
C54 C 0.6998(5) -0.0273(3) 0.3128(4) 0.0537(17) Uani 1 1 d . . .
C55 C 0.6897(6) -0.0688(3) 0.3498(5) 0.088(3) Uani 1 1 d . . .
H55A H 0.7368 -0.0919 0.3641 0.106 Uiso 1 1 calc R . .
C56 C 0.6078(8) -0.0763(4) 0.3661(7) 0.121(4) Uani 1 1 d . . .
H56A H 0.6005 -0.1045 0.3905 0.145 Uiso 1 1 calc R . .
C57 C 0.5399(7) -0.0422(5) 0.3460(7) 0.121(4) Uani 1 1 d . . .
H57A H 0.4858 -0.0473 0.3563 0.145 Uiso 1 1 calc R . .
C58 C 0.5497(6) -0.0015(4) 0.3119(5) 0.104(4) Uani 1 1 d . . .
H58A H 0.5024 0.0215 0.2992 0.124 Uiso 1 1 calc R . .
C59 C 0.6282(5) 0.0074(3) 0.2946(4) 0.066(2) Uani 1 1 d . . .
C60 C 0.9887(4) 0.19382(18) -0.1236(3) 0.0359(13) Uani 1 1 d . . .
C61 C 1.0085(4) 0.24378(19) -0.1188(3) 0.0427(15) Uani 1 1 d . . .
H61A H 1.0231 0.2581 -0.1566 0.051 Uiso 1 1 calc R . .
C62 C 1.0081(4) 0.27438(19) -0.0614(3) 0.0394(14) Uani 1 1 d . . .
C66 C 1.0237(7) 0.3572(2) -0.0037(4) 0.075(3) Uani 1 1 d . . .
C63 C 1.0355(7) 0.3263(2) -0.0570(4) 0.080(2) Uani 1 1 d U . .
C64 C 1.0806(9) 0.3450(3) -0.1021(5) 0.117(3) Uani 1 1 d U . .
H64A H 1.0872 0.3252 -0.1387 0.141 Uiso 1 1 calc R . .
C65 C 1.1155(11) 0.3916(3) -0.0944(6) 0.158(3) Uani 1 1 d U . .
H65A H 1.1492 0.4029 -0.1227 0.189 Uiso 1 1 calc R . .
C67 C 1.0488(11) 0.4059(3) -0.0011(6) 0.171(4) Uani 1 1 d U . .
H67A H 1.0318 0.4278 0.0285 0.205 Uiso 1 1 calc R . .
C71 C 1.0991(12) 0.4217(4) -0.0426(7) 0.180(4) Uani 1 1 d U . .
H71A H 1.1230 0.4534 -0.0360 0.216 Uiso 1 1 calc R . .
C68 C 0.9873(4) 0.16758(18) -0.1901(3) 0.0390(14) Uani 1 1 d . . .
C69 C 0.9318(5) 0.1854(2) -0.2572(3) 0.0516(17) Uani 1 1 d . . .
H69A H 0.8961 0.2133 -0.2593 0.062 Uiso 1 1 calc R . .
C70 C 0.9294(5) 0.1623(2) -0.3202(3) 0.0581(19) Uani 1 1 d . . .
H70 H 0.8910 0.1739 -0.3643 0.070 Uiso 1 1 calc R . .
C72 C 0.8140(6) -0.1236(3) 0.0985(4) 0.087(3) Uani 1 1 d . . .
H72A H 0.7819 -0.1093 0.0523 0.130 Uiso 1 1 calc R . .
H72B H 0.7846 -0.1138 0.1325 0.130 Uiso 1 1 calc R . .
H72C H 0.8127 -0.1588 0.0944 0.130 Uiso 1 1 calc R . .
C1S C 0.244(2) 0.9660(10) 0.2984(12) 0.134(6) Uani 0.258(3) 1 d PDU A 1
H1SA H 0.1981 0.9875 0.3080 0.160 Uiso 0.258(3) 1 calc PR A 1
Cl1 Cl 0.296(2) 0.9974(9) 0.2443(13) 0.147(6) Uani 0.258(3) 1 d PDU A 1
Cl2 Cl 0.1895(5) 0.9143(3) 0.2551(4) 0.066(2) Uani 0.258(3) 1 d PDU A 1
Cl3 Cl 0.3260(8) 0.9506(8) 0.3789(6) 0.183(8) Uani 0.258(3) 1 d PDU A 1
C1SA C 0.2608(13) 1.0096(7) 0.2834(9) 0.111(8) Uani 0.404(9) 1 d PDU B 2
H1SB H 0.2061 1.0302 0.2754 0.133 Uiso 0.404(9) 1 calc PR B 2
Cl1A Cl 0.3018(5) 1.0111(2) 0.2081(4) 0.076(2) Uani 0.404(9) 1 d PDU B 2
Cl2A Cl 0.2373(7) 0.9474(3) 0.2929(4) 0.123(4) Uani 0.404(9) 1 d PDU B 2
Cl3A Cl 0.3513(5) 1.0279(4) 0.3598(5) 0.138(4) Uani 0.404(9) 1 d PDU B 2
Cl2B Cl 0.1953(9) 0.9721(6) 0.3528(14) 0.307(15) Uani 0.338(8) 1 d PDU C 3
Cl1B Cl 0.3450(7) 1.0382(4) 0.4032(7) 0.150(5) Uani 0.338(8) 1 d PDU C 3
C1SB C 0.2542(15) 1.0190(9) 0.3310(12) 0.131(6) Uani 0.338(8) 1 d PDU C 3
H1S1 H 0.2116 1.0468 0.3162 0.158 Uiso 0.338(8) 1 calc PR C 3
Cl3B Cl 0.2939(16) 1.0063(7) 0.2602(11) 0.146(5) Uani 0.338(8) 1 d PDU C 3
C79 C 1.1036(10) 0.0559(5) 0.3622(7) 0.091(2) Uani 0.60 1 d PDU D 1
C80 C 1.0777(11) 0.0137(5) 0.3979(7) 0.092(3) Uani 0.60 1 d PDU D 1
H80 H 1.0220 -0.0023 0.3760 0.110 Uiso 0.60 1 calc PR D 1
C83 C 1.2422(11) 0.0631(6) 0.4608(7) 0.103(3) Uani 0.60 1 d PDU D 1
H83A H 1.2977 0.0790 0.4834 0.124 Uiso 0.60 1 calc PR D 1
C82 C 1.1842(10) 0.0800(5) 0.3930(7) 0.097(2) Uani 0.60 1 d PDU D 1
C84 C 1.1331(11) -0.0016(6) 0.4612(7) 0.100(3) Uani 0.60 1 d PDU D 1
H84 H 1.1167 -0.0284 0.4838 0.120 Uiso 0.60 1 calc PR D 1
C85 C 1.2096(11) 0.1233(6) 0.3556(8) 0.103(4) Uani 0.60 1 d PDU D 1
H85A H 1.1562 0.1344 0.3175 0.154 Uiso 0.60 1 calc PR D 1
H85B H 1.2563 0.1137 0.3358 0.154 Uiso 0.60 1 calc PR D 1
H85C H 1.2325 0.1495 0.3896 0.154 Uiso 0.60 1 calc PR D 1
C81 C 1.2170(11) 0.0229(6) 0.4940(8) 0.104(3) Uani 0.60 1 d PDU D 1
H81A H 1.2562 0.0121 0.5384 0.124 Uiso 0.60 1 calc PR D 1
C80A C 1.0716(12) 0.0845(7) 0.4249(9) 0.100(3) Uani 0.40 1 d PDU D 2
C79A C 1.0922(13) 0.0969(8) 0.3613(10) 0.094(3) Uani 0.40 1 d PDU D 2
C82A C 1.1822(15) 0.1454(8) 0.4870(12) 0.110(4) Uani 0.40 1 d PDU D 2
H82A H 1.2127 0.1619 0.5297 0.132 Uiso 0.40 1 calc PR D 2
C84A C 1.1576(14) 0.1334(8) 0.3644(12) 0.098(3) Uani 0.40 1 d PDU D 2
C85A C 1.0021(16) 0.0456(9) 0.4251(12) 0.109(4) Uani 0.40 1 d PDU D 2
H85D H 1.0018 0.0408 0.4734 0.163 Uiso 0.40 1 calc PR D 2
H85E H 1.0182 0.0153 0.4072 0.163 Uiso 0.40 1 calc PR D 2
H85F H 0.9421 0.0558 0.3949 0.163 Uiso 0.40 1 calc PR D 2
C81A C 1.1187(14) 0.1098(8) 0.4917(12) 0.108(3) Uani 0.40 1 d PDU D 2
H81B H 1.1075 0.1029 0.5344 0.130 Uiso 0.40 1 calc PR D 2
C83A C 1.2061(14) 0.1595(8) 0.4276(10) 0.107(3) Uani 0.40 1 d PDU D 2
H83B H 1.2495 0.1837 0.4293 0.128 Uiso 0.40 1 calc PR D 2
Cl4A Cl 1.2006(10) -0.0964(3) 0.6076(4) 0.193(6) Uani 0.382(5) 1 d PDU E 2
Cl6A Cl 1.2317(7) -0.1229(4) 0.4750(4) 0.160(4) Uani 0.382(5) 1 d PDU E 2
Cl5A Cl 1.095(2) -0.1712(11) 0.5192(12) 0.45(3) Uani 0.382(5) 1 d PDU E 2
C2SA C 1.201(2) -0.1414(8) 0.5490(10) 0.190(7) Uani 0.382(5) 1 d PDU E 2
H2S1 H 1.2464 -0.1658 0.5754 0.228 Uiso 0.382(5) 1 calc PR E 2
Cl4 Cl 1.1256(4) -0.1677(3) 0.5519(4) 0.134(2) Uani 0.618(5) 1 d PDU E 1
Cl5 Cl 0.9521(4) -0.1272(3) 0.5025(3) 0.170(3) Uani 0.618(5) 1 d PDU E 1
Cl6 Cl 1.1071(6) -0.0635(3) 0.5346(4) 0.204(4) Uani 0.618(5) 1 d PDU E 1
C2S C 1.0605(10) -0.1162(5) 0.5596(8) 0.121(5) Uani 0.618(5) 1 d PDU E 1
H2SA H 1.0602 -0.1130 0.6091 0.145 Uiso 0.618(5) 1 calc PR E 1
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
O1 Fe1 O2 81.64(14) . .
O1 Fe1 O7 173.64(15) . .
O2 Fe1 O7 92.89(15) . .
O1 Fe1 O16 94.88(14) . .
O2 Fe1 O16 168.53(14) . .
O7 Fe1 O16 89.88(15) . .
O1 Fe1 O17 93.57(14) . .
O2 Fe1 O17 100.51(14) . .
O7 Fe1 O17 90.60(14) . .
O16 Fe1 O17 90.58(15) . .
O1 Fe1 N2 90.51(14) . .
O2 Fe1 N2 87.05(14) . .
O7 Fe1 N2 85.96(15) . .
O16 Fe1 N2 82.04(15) . .
O17 Fe1 N2 171.85(16) . .
O1 Fe1 Fe2 41.47(10) . .
O2 Fe1 Fe2 40.75(10) . .
O7 Fe1 Fe2 133.44(11) . .
O16 Fe1 Fe2 136.28(10) . .
O17 Fe1 Fe2 93.96(11) . .
N2 Fe1 Fe2 93.77(11) . .
O2 Fe2 O1 82.74(14) . .
O2 Fe2 O5 96.75(16) . .
O1 Fe2 O5 170.32(15) . .
O2 Fe2 O14 93.75(15) . .
O1 Fe2 O14 99.38(15) . .
O5 Fe2 O14 90.30(15) . .
O2 Fe2 O3 175.00(15) . .
O1 Fe2 O3 92.27(14) . .
O5 Fe2 O3 88.14(16) . .
O14 Fe2 O3 87.28(15) . .
O2 Fe2 N1 91.80(15) . .
O1 Fe2 N1 88.48(15) . .
O5 Fe2 N1 81.88(15) . .
O14 Fe2 N1 170.89(16) . .
O3 Fe2 N1 87.81(16) . .
O2 Fe2 Fe1 42.02(10) . .
O1 Fe2 Fe1 41.32(10) . .
O5 Fe2 Fe1 138.74(12) . .
O14 Fe2 Fe1 93.29(12) . .
O3 Fe2 Fe1 133.07(11) . .
N1 Fe2 Fe1 95.67(12) . .
O2 Fe3 O12 92.89(14) . .
O2 Fe3 O13 95.92(14) . .
O12 Fe3 O13 171.19(14) . .
O2 Fe3 O8 94.27(15) . .
O12 Fe3 O8 87.21(17) . .
O13 Fe3 O8 92.03(16) . .
O2 Fe3 O11 178.83(17) . .
O12 Fe3 O11 86.79(14) . .
O13 Fe3 O11 84.41(14) . .
O8 Fe3 O11 86.85(17) . .
O2 Fe3 O6 95.19(16) . .
O12 Fe3 O6 88.02(17) . .
O13 Fe3 O6 91.27(16) . .
O8 Fe3 O6 169.60(16) . .
O11 Fe3 O6 83.67(17) . .
O1 Fe4 O10 95.12(14) . .
O1 Fe4 O18 96.10(14) . .
O10 Fe4 O18 168.78(14) . .
O1 Fe4 O19 177.16(16) . .
O10 Fe4 O19 86.68(14) . .
O18 Fe4 O19 82.13(14) . .
O1 Fe4 O15 93.98(15) . .
O10 Fe4 O15 88.13(16) . .
O18 Fe4 O15 91.43(16) . .
O19 Fe4 O15 83.88(15) . .
O1 Fe4 O4 96.35(15) . .
O10 Fe4 O4 86.96(15) . .
O18 Fe4 O4 91.45(15) . .
O19 Fe4 O4 85.93(15) . .
O15 Fe4 O4 168.92(14) . .
Fe4 O1 Fe1 121.53(19) . .
Fe4 O1 Fe2 126.69(18) . .
Fe1 O1 Fe2 97.21(14) . .
Fe3 O2 Fe2 120.86(18) . .
Fe3 O2 Fe1 126.4(2) . .
Fe2 O2 Fe1 97.24(14) . .
C45 O3 Fe2 123.1(4) . .
C45 O4 Fe4 126.5(4) . .
C37 O5 Fe2 133.9(4) . .
C37 O6 Fe3 132.2(4) . .
C29 O7 Fe1 126.7(4) . .
C29 O8 Fe3 123.8(3) . .
C49 O10 Fe4 127.8(4) . .
C62 O11 Fe3 130.4(3) . .
C60 O12 Fe3 128.6(3) . .
C13 O13 Fe3 132.6(3) . .
C13 O14 Fe2 132.2(3) . .
C21 O15 Fe4 130.9(3) . .
C21 O16 Fe1 133.1(4) . .
C5 O17 Fe1 131.0(3) . .
C5 O18 Fe4 132.6(3) . .
C53 O19 Fe4 128.3(4) . .
C52 O22 C72 115.6(5) . .
C4 N1 C3 117.0(4) . .
C4 N1 Fe2 118.3(3) . .
C3 N1 Fe2 124.5(3) . .
C1 N2 C2 116.8(4) . .
C1 N2 Fe1 124.4(3) . .
C2 N2 Fe1 118.5(3) . .
N2 C1 C3 122.1(5) . 3_755
N2 C1 H1 119.0 . .
C3 C1 H1 119.0 3_755 .
N2 C2 C4 121.6(5) . 3_755
N2 C2 H2 119.2 . .
C4 C2 H2 119.2 3_755 .
N1 C3 C1 120.7(5) . 3_755
N1 C3 H3 119.6 . .
C1 C3 H3 119.6 3_755 .
N1 C4 C2 121.9(5) . 3_755
N1 C4 H4 119.1 . .
C2 C4 H4 119.1 3_755 .
O18 C5 O17 125.3(5) . .
O18 C5 C6 116.8(4) . .
O17 C5 C6 118.0(4) . .
C11 C6 C7 119.9(5) . .
C11 C6 C5 123.5(5) . .
C7 C6 C5 116.6(5) . .
C8 C7 C6 120.9(6) . .
C8 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
C9 C8 C7 119.5(6) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C10 C9 C8 120.2(6) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C9 C10 C11 122.0(6) . .
C9 C10 H10A 119.0 . .
C11 C10 H10A 119.0 . .
C6 C11 C10 117.3(5) . .
C6 C11 C12 124.0(5) . .
C10 C11 C12 118.7(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O13 C13 O14 124.4(5) . .
O13 C13 C14 119.0(5) . .
O14 C13 C14 116.6(5) . .
C15 C14 C19 120.6(5) . .
C15 C14 C13 118.1(5) . .
C19 C14 C13 121.3(5) . .
C16 C15 C14 120.3(7) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C17 119.4(8) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C18 C17 C16 120.8(7) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 121.8(7) . .
C17 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C14 C19 C18 117.0(7) . .
C14 C19 C20 124.2(6) . .
C18 C19 C20 118.7(7) . .
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 . .
O15 C21 O16 124.3(5) . .
O15 C21 C22 118.9(5) . .
O16 C21 C22 116.7(5) . .
C27 C22 C23 119.8(6) . .
C27 C22 C21 123.2(5) . .
C23 C22 C21 117.0(5) . .
C24 C23 C22 121.9(7) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C23 C24 C25 119.1(8) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
C24 C25 C26 121.9(7) . .
C24 C25 H25A 119.1 . .
C26 C25 H25A 119.1 . .
C25 C26 C27 120.8(7) . .
C25 C26 H26A 119.6 . .
C27 C26 H26A 119.6 . .
C22 C27 C26 116.5(6) . .
C22 C27 C28 124.4(6) . .
C26 C27 C28 119.1(6) . .
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 . .
O8 C29 O7 123.0(5) . .
O8 C29 C30 119.4(5) . .
O7 C29 C30 117.6(5) . .
C31 C30 C35 119.8(5) . .
C31 C30 C29 115.9(6) . .
C35 C30 C29 124.2(5) . .
C32 C31 C30 121.1(7) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C33 C32 C31 118.9(6) . .
C33 C32 H32A 120.5 . .
C31 C32 H32A 120.5 . .
C34 C33 C32 120.5(6) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C35 122.3(7) . .
C33 C34 H34A 118.8 . .
C35 C34 H34A 118.8 . .
C30 C35 C34 117.1(6) . .
C30 C35 C36 123.2(5) . .
C34 C35 C36 119.7(6) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O6 C37 O5 123.2(6) . .
O6 C37 C38 120.7(5) . .
O5 C37 C38 116.2(6) . .
C39 C38 C43 119.5(7) . .
C39 C38 C37 117.8(6) . .
C43 C38 C37 122.7(7) . .
C40 C39 C38 121.9(7) . .
C40 C39 H39A 119.0 . .
C38 C39 H39A 119.0 . .
C39 C40 C41 119.3(8) . .
C39 C40 H40A 120.4 . .
C41 C40 H40A 120.4 . .
C42 C41 C40 119.9(8) . .
C42 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
C41 C42 C43 121.7(7) . .
C41 C42 H42A 119.2 . .
C43 C42 H42A 119.2 . .
C38 C43 C42 117.7(7) . .
C38 C43 C44 124.3(7) . .
C42 C43 C44 117.9(6) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O4 C45 O3 126.7(6) . .
O4 C45 C79A 111.3(9) . .
O3 C45 C79A 118.4(9) . .
O4 C45 C79 116.3(7) . .
O3 C45 C79 112.8(7) . .
C79A C45 C79 42.9(8) . .
C49 C48 C53 123.7(5) . .
C49 C48 H48A 118.1 . .
C53 C48 H48A 118.1 . .
O10 C49 C48 126.5(5) . .
O10 C49 C50 115.3(5) . .
C48 C49 C50 118.2(5) . .
C51 C50 C52 119.7(5) . .
C51 C50 C49 119.4(5) . .
C52 C50 C49 120.9(5) . .
C50 C51 C70 120.9(5) . 3_755
C50 C51 H51 119.6 . .
C70 C51 H51 119.6 3_755 .
O22 C52 C50 120.8(5) . .
O22 C52 C68 119.5(5) . 3_755
C50 C52 C68 119.7(5) . 3_755
O19 C53 C48 123.0(5) . .
O19 C53 C54 114.7(6) . .
C48 C53 C54 122.3(5) . .
C55 C54 C59 117.9(7) . .
C55 C54 C53 121.3(7) . .
C59 C54 C53 120.6(6) . .
C54 C55 C56 120.1(9) . .
C54 C55 H55A 119.9 . .
C56 C55 H55A 119.9 . .
C57 C56 C55 119.6(9) . .
C57 C56 H56A 120.2 . .
C55 C56 H56A 120.2 . .
C58 C57 C56 120.8(9) . .
C58 C57 H57A 119.6 . .
C56 C57 H57A 119.6 . .
C57 C58 C59 121.7(10) . .
C57 C58 H58A 119.1 . .
C59 C58 H58A 119.1 . .
O20 C59 C58 116.3(8) . .
O20 C59 C54 123.9(6) . .
C58 C59 C54 119.8(8) . .
O12 C60 C61 125.9(5) . .
O12 C60 C68 116.2(4) . .
C61 C60 C68 118.0(5) . .
C60 C61 C62 125.1(5) . .
C60 C61 H61A 117.4 . .
C62 C61 H61A 117.4 . .
O11 C62 C61 122.4(5) . .
O11 C62 C63 114.9(5) . .
C61 C62 C63 122.7(5) . .
O21 C66 C67 116.8(6) . .
O21 C66 C63 123.1(6) . .
C67 C66 C63 120.1(7) . .
C64 C63 C66 118.1(6) . .
C64 C63 C62 120.6(6) . .
C66 C63 C62 121.1(6) . .
C65 C64 C63 122.0(8) . .
C65 C64 H64A 119.0 . .
C63 C64 H64A 119.0 . .
C64 C65 C71 117.9(9) . .
C64 C65 H65A 121.1 . .
C71 C65 H65A 121.1 . .
C71 C67 C66 119.3(9) . .
C71 C67 H67A 120.4 . .
C66 C67 H67A 120.4 . .
C67 C71 C65 121.8(9) . .
C67 C71 H71A 119.1 . .
C65 C71 H71A 119.1 . .
C69 C68 C52 119.1(5) . 3_755
C69 C68 C60 119.4(5) . .
C52 C68 C60 121.5(5) 3_755 .
C70 C69 C68 120.9(6) . .
C70 C69 H69A 119.5 . .
C68 C69 H69A 119.5 . .
C69 C70 C51 119.5(6) . 3_755
C69 C70 H70 120.2 . .
C51 C70 H70 120.2 3_755 .
O22 C72 H72A 109.5 . .
O22 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O22 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
Cl2 C1S Cl3 110.4(15) . .
Cl2 C1S Cl1 110.2(16) . .
Cl3 C1S Cl1 109.4(16) . .
Cl2 C1S H1SA 109.0 . .
Cl3 C1S H1SA 109.0 . .
Cl1 C1S H1SA 109.0 . .
Cl2A C1SA Cl3A 108.5(11) . .
Cl2A C1SA Cl1A 104.6(10) . .
Cl3A C1SA Cl1A 107.8(10) . .
Cl2A C1SA H1SB 111.9 . .
Cl3A C1SA H1SB 111.9 . .
Cl1A C1SA H1SB 111.9 . .
Cl1B C1SB Cl2B 112.1(14) . .
Cl1B C1SB Cl3B 108.6(12) . .
Cl2B C1SB Cl3B 114.3(14) . .
Cl1B C1SB H1S1 107.1 . .
Cl2B C1SB H1S1 107.1 . .
Cl3B C1SB H1S1 107.1 . .
C82 C79 C80 121.1(14) . .
C82 C79 C45 119.9(13) . .
C80 C79 C45 119.0(12) . .
C84 C80 C79 120.3(16) . .
C84 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C81 C83 C82 120.7(16) . .
C81 C83 H83A 119.7 . .
C82 C83 H83A 119.7 . .
C79 C82 C83 117.7(15) . .
C79 C82 C85 120.4(14) . .
C83 C82 C85 122.0(15) . .
C80 C84 C81 119.4(16) . .
C80 C84 H84 120.3 . .
C81 C84 H84 120.3 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C83 C81 C84 120.9(15) . .
C83 C81 H81A 119.6 . .
C84 C81 H81A 119.6 . .
C79A C80A C81A 120(2) . .
C79A C80A C85A 122.1(19) . .
C81A C80A C85A 118.4(19) . .
C84A C79A C80A 120(2) . .
C84A C79A C45 120.4(16) . .
C80A C79A C45 119.8(17) . .
C83A C82A C81A 129(2) . .
C83A C82A H82A 115.5 . .
C81A C82A H82A 115.5 . .
C79A C84A C83A 124(2) . .
C80A C85A H85D 109.5 . .
C80A C85A H85E 109.5 . .
H85D C85A H85E 109.5 . .
C80A C85A H85F 109.5 . .
H85D C85A H85F 109.5 . .
H85E C85A H85F 109.5 . .
C82A C81A C80A 115(2) . .
C82A C81A H81B 122.6 . .
C80A C81A H81B 122.6 . .
C82A C83A C84A 113(2) . .
C82A C83A H83B 123.5 . .
C84A C83A H83B 123.5 . .
Cl4A C2SA Cl5A 110.8(14) . .
Cl4A C2SA Cl6A 115.0(12) . .
Cl5A C2SA Cl6A 109.7(12) . .
Cl4A C2SA H2S1 107.0 . .
Cl5A C2SA H2S1 107.0 . .
Cl6A C2SA H2S1 107.0 . .
Cl5 C2S Cl6 111.4(9) . .
Cl5 C2S Cl4 105.4(8) . .
Cl6 C2S Cl4 109.4(9) . .
Cl5 C2S H2SA 110.2 . .
Cl6 C2S H2SA 110.2 . .
Cl4 C2S H2SA 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.936(3) .
Fe1 O2 1.963(4) .
Fe1 O7 2.001(4) .
Fe1 O16 2.013(4) .
Fe1 O17 2.019(3) .
Fe1 N2 2.251(4) .
Fe1 Fe2 2.9087(12) .
Fe2 O2 1.914(4) .
Fe2 O1 1.942(3) .
Fe2 O5 2.007(4) .
Fe2 O14 2.010(3) .
Fe2 O3 2.016(4) .
Fe2 N1 2.223(4) .
Fe3 O2 1.858(3) .
Fe3 O12 2.013(4) .
Fe3 O13 2.014(3) .
Fe3 O8 2.025(4) .
Fe3 O11 2.035(3) .
Fe3 O6 2.057(4) .
Fe4 O1 1.847(3) .
Fe4 O10 2.004(3) .
Fe4 O18 2.025(3) .
Fe4 O19 2.031(4) .
Fe4 O15 2.043(4) .
Fe4 O4 2.049(4) .
O3 C45 1.261(7) .
O4 C45 1.246(7) .
O5 C37 1.273(7) .
O6 C37 1.257(8) .
O7 C29 1.283(6) .
O8 C29 1.267(7) .
O10 C49 1.285(6) .
O11 C62 1.280(6) .
O12 C60 1.281(6) .
O13 C13 1.263(6) .
O14 C13 1.274(6) .
O15 C21 1.253(6) .
O16 C21 1.272(6) .
O17 C5 1.263(6) .
O18 C5 1.259(6) .
O19 C53 1.276(6) .
O20 C59 1.341(9) .
O21 C66 1.323(8) .
O22 C52 1.373(7) .
O22 C72 1.390(9) .
N1 C4 1.335(6) .
N1 C3 1.342(6) .
N2 C1 1.330(6) .
N2 C2 1.339(6) .
C1 C3 1.392(7) 3_755
C1 H1 0.9300 .
C2 C4 1.379(7) 3_755
C2 H2 0.9300 .
C3 C1 1.392(7) 3_755
C3 H3 0.9300 .
C4 C2 1.379(7) 3_755
C4 H4 0.9300 .
C5 C6 1.499(7) .
C6 C11 1.387(8) .
C6 C7 1.407(8) .
C7 C8 1.379(8) .
C7 H7A 0.9300 .
C8 C9 1.371(9) .
C8 H8A 0.9300 .
C9 C10 1.368(9) .
C9 H9A 0.9300 .
C10 C11 1.415(8) .
C10 H10A 0.9300 .
C11 C12 1.503(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.493(7) .
C14 C15 1.391(8) .
C14 C19 1.392(8) .
C15 C16 1.377(9) .
C15 H15A 0.9300 .
C16 C17 1.377(12) .
C16 H16A 0.9300 .
C17 C18 1.345(12) .
C17 H17A 0.9300 .
C18 C19 1.413(9) .
C18 H18A 0.9300 .
C19 C20 1.476(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.498(8) .
C22 C27 1.392(8) .
C22 C23 1.410(8) .
C23 C24 1.348(10) .
C23 H23A 0.9300 .
C24 C25 1.350(11) .
C24 H24A 0.9300 .
C25 C26 1.370(11) .
C25 H25A 0.9300 .
C26 C27 1.426(9) .
C26 H26A 0.9300 .
C27 C28 1.453(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.484(8) .
C30 C31 1.392(8) .
C30 C35 1.393(8) .
C31 C32 1.380(9) .
C31 H31A 0.9300 .
C32 C33 1.373(10) .
C32 H32A 0.9300 .
C33 C34 1.351(9) .
C33 H33A 0.9300 .
C34 C35 1.402(8) .
C34 H34A 0.9300 .
C35 C36 1.517(9) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.496(9) .
C38 C39 1.377(10) .
C38 C43 1.394(9) .
C39 C40 1.372(11) .
C39 H39A 0.9300 .
C40 C41 1.375(11) .
C40 H40A 0.9300 .
C41 C42 1.366(11) .
C41 H41A 0.9300 .
C42 C43 1.405(10) .
C42 H42A 0.9300 .
C43 C44 1.502(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C79A 1.54(2) .
C45 C79 1.544(15) .
C48 C49 1.388(8) .
C48 C53 1.405(8) .
C48 H48A 0.9300 .
C49 C50 1.496(8) .
C50 C51 1.386(8) .
C50 C52 1.400(7) .
C51 C70 1.390(8) 3_755
C51 H51 0.9300 .
C52 C68 1.406(8) 3_755
C53 C54 1.476(9) .
C54 C55 1.381(9) .
C54 C59 1.405(10) .
C55 C56 1.415(12) .
C55 H55A 0.9300 .
C56 C57 1.356(14) .
C56 H56A 0.9300 .
C57 C58 1.329(13) .
C57 H57A 0.9300 .
C58 C59 1.380(10) .
C58 H58A 0.9300 .
C60 C61 1.389(7) .
C60 C68 1.486(7) .
C61 C62 1.404(7) .
C61 H61A 0.9300 .
C62 C63 1.468(8) .
C66 C67 1.375(10) .
C66 C63 1.402(9) .
C63 C64 1.393(10) .
C64 C65 1.364(11) .
C64 H64A 0.9300 .
C65 C71 1.394(14) .
C65 H65A 0.9300 .
C67 C71 1.365(14) .
C67 H67A 0.9300 .
C71 H71A 0.9300 .
C68 C69 1.401(8) .
C68 C52 1.406(8) 3_755
C69 C70 1.379(8) .
C69 H69A 0.9300 .
C70 C51 1.390(8) 3_755
C70 H70 0.9300 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C1S Cl2 1.71(2) .
C1S Cl3 1.72(2) .
C1S Cl1 1.75(2) .
C1S H1SA 0.9800 .
C1SA Cl2A 1.753(17) .
C1SA Cl3A 1.750(17) .
C1SA Cl1A 1.793(17) .
C1SA H1SB 0.9800 .
Cl2B C1SB 1.701(18) .
Cl1B C1SB 1.712(18) .
C1SB Cl3B 1.732(18) .
C1SB H1S1 0.9800 .
C79 C82 1.36(2) .
C79 C80 1.468(19) .
C80 C84 1.323(17) .
C80 H80 0.9300 .
C83 C81 1.39(2) .
C83 C82 1.413(18) .
C83 H83A 0.9300 .
C82 C85 1.51(2) .
C84 C81 1.41(2) .
C84 H84 0.9300 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C81 H81A 0.9300 .
C80A C79A 1.430(17) .
C80A C81A 1.447(17) .
C80A C85A 1.51(3) .
C79A C84A 1.400(18) .
C82A C83A 1.390(18) .
C82A C81A 1.401(18) .
C82A H82A 0.9300 .
C84A C83A 1.412(18) .
C85A H85D 0.9600 .
C85A H85E 0.9600 .
C85A H85F 0.9600 .
C81A H81B 0.9300 .
C83A H83B 0.9300 .
Cl4A C2SA 1.682(17) .
Cl6A C2SA 1.747(17) .
Cl5A C2SA 1.741(19) .
C2SA H2S1 0.9800 .
Cl4 C2S 1.757(14) .
Cl5 C2S 1.703(14) .
Cl6 C2S 1.744(14) .
C2S H2SA 0.9800 .
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
O1 Fe1 Fe2 O2 167.6(2) . .
O7 Fe1 Fe2 O2 -6.9(2) . .
O16 Fe1 Fe2 O2 163.5(2) . .
O17 Fe1 Fe2 O2 -101.53(17) . .
N2 Fe1 Fe2 O2 81.06(18) . .
O2 Fe1 Fe2 O1 -167.6(2) . .
O7 Fe1 Fe2 O1 -174.5(2) . .
O16 Fe1 Fe2 O1 -4.1(2) . .
O17 Fe1 Fe2 O1 90.91(17) . .
N2 Fe1 Fe2 O1 -86.51(17) . .
O1 Fe1 Fe2 O5 165.3(2) . .
O2 Fe1 Fe2 O5 -2.2(2) . .
O7 Fe1 Fe2 O5 -9.2(2) . .
O16 Fe1 Fe2 O5 161.2(2) . .
O17 Fe1 Fe2 O5 -103.77(19) . .
N2 Fe1 Fe2 O5 78.8(2) . .
O1 Fe1 Fe2 O14 -100.48(18) . .
O2 Fe1 Fe2 O14 91.96(18) . .
O7 Fe1 Fe2 O14 85.02(18) . .
O16 Fe1 Fe2 O14 -104.56(18) . .
O17 Fe1 Fe2 O14 -9.57(14) . .
N2 Fe1 Fe2 O14 173.02(14) . .
O1 Fe1 Fe2 O3 -11.1(2) . .
O2 Fe1 Fe2 O3 -178.7(2) . .
O7 Fe1 Fe2 O3 174.4(2) . .
O16 Fe1 Fe2 O3 -15.2(2) . .
O17 Fe1 Fe2 O3 79.79(18) . .
N2 Fe1 Fe2 O3 -97.63(19) . .
O1 Fe1 Fe2 N1 81.18(18) . .
O2 Fe1 Fe2 N1 -86.38(18) . .
O7 Fe1 Fe2 N1 -93.32(18) . .
O16 Fe1 Fe2 N1 77.09(18) . .
O17 Fe1 Fe2 N1 172.09(14) . .
N2 Fe1 Fe2 N1 -5.32(15) . .
O10 Fe4 O1 Fe1 139.1(2) . .
O18 Fe4 O1 Fe1 -41.3(2) . .
O15 Fe4 O1 Fe1 50.6(2) . .
O4 Fe4 O1 Fe1 -133.45(19) . .
O10 Fe4 O1 Fe2 -91.1(2) . .
O18 Fe4 O1 Fe2 88.5(2) . .
O15 Fe4 O1 Fe2 -179.6(2) . .
O4 Fe4 O1 Fe2 -3.6(2) . .
O2 Fe1 O1 Fe4 149.8(2) . .
O16 Fe1 O1 Fe4 -41.2(2) . .
O17 Fe1 O1 Fe4 49.7(2) . .
N2 Fe1 O1 Fe4 -123.3(2) . .
Fe2 Fe1 O1 Fe4 141.6(3) . .
O2 Fe1 O1 Fe2 8.17(14) . .
O16 Fe1 O1 Fe2 177.17(14) . .
O17 Fe1 O1 Fe2 -91.94(15) . .
N2 Fe1 O1 Fe2 95.11(15) . .
O2 Fe2 O1 Fe4 -147.1(2) . .
O14 Fe2 O1 Fe4 -54.5(2) . .
O3 Fe2 O1 Fe4 33.2(2) . .
N1 Fe2 O1 Fe4 120.9(2) . .
Fe1 Fe2 O1 Fe4 -138.7(3) . .
O2 Fe2 O1 Fe1 -8.36(14) . .
O14 Fe2 O1 Fe1 84.27(15) . .
O3 Fe2 O1 Fe1 171.89(15) . .
N1 Fe2 O1 Fe1 -100.36(15) . .
O12 Fe3 O2 Fe2 135.1(2) . .
O13 Fe3 O2 Fe2 -45.0(2) . .
O8 Fe3 O2 Fe2 -137.5(2) . .
O6 Fe3 O2 Fe2 46.8(2) . .
O12 Fe3 O2 Fe1 -96.4(2) . .
O13 Fe3 O2 Fe1 83.5(2) . .
O8 Fe3 O2 Fe1 -9.0(2) . .
O6 Fe3 O2 Fe1 175.4(2) . .
O1 Fe2 O2 Fe3 148.8(2) . .
O5 Fe2 O2 Fe3 -40.9(2) . .
O14 Fe2 O2 Fe3 49.8(2) . .
N1 Fe2 O2 Fe3 -122.9(2) . .
Fe1 Fe2 O2 Fe3 140.6(3) . .
O1 Fe2 O2 Fe1 8.24(14) . .
O5 Fe2 O2 Fe1 178.51(15) . .
O14 Fe2 O2 Fe1 -90.75(15) . .
N1 Fe2 O2 Fe1 96.48(15) . .
O1 Fe1 O2 Fe3 -145.7(2) . .
O7 Fe1 O2 Fe3 37.6(2) . .
O16 Fe1 O2 Fe3 141.3(6) . .
O17 Fe1 O2 Fe3 -53.6(2) . .
N2 Fe1 O2 Fe3 123.4(2) . .
Fe2 Fe1 O2 Fe3 -137.4(3) . .
O1 Fe1 O2 Fe2 -8.29(14) . .
O7 Fe1 O2 Fe2 174.96(15) . .
O16 Fe1 O2 Fe2 -81.3(7) . .
O17 Fe1 O2 Fe2 83.81(15) . .
N2 Fe1 O2 Fe2 -99.24(15) . .
O1 Fe2 O3 C45 -56.2(5) . .
O5 Fe2 O3 C45 133.5(5) . .
O14 Fe2 O3 C45 43.1(5) . .
N1 Fe2 O3 C45 -144.6(5) . .
Fe1 Fe2 O3 C45 -48.9(5) . .
O1 Fe4 O4 C45 -35.2(5) . .
O10 Fe4 O4 C45 59.6(5) . .
O18 Fe4 O4 C45 -131.5(5) . .
O19 Fe4 O4 C45 146.5(5) . .
O15 Fe4 O4 C45 123.4(8) . .
O2 Fe2 O5 C37 8.1(5) . .
O14 Fe2 O5 C37 -85.7(5) . .
O3 Fe2 O5 C37 -172.9(5) . .
N1 Fe2 O5 C37 99.0(5) . .
Fe1 Fe2 O5 C37 9.7(6) . .
O2 Fe3 O6 C37 -29.2(5) . .
O12 Fe3 O6 C37 -121.9(5) . .
O13 Fe3 O6 C37 66.9(5) . .
O8 Fe3 O6 C37 175.4(7) . .
O11 Fe3 O6 C37 151.1(5) . .
O2 Fe1 O7 C29 -40.5(4) . .
O16 Fe1 O7 C29 150.6(4) . .
O17 Fe1 O7 C29 60.1(4) . .
N2 Fe1 O7 C29 -127.3(4) . .
Fe2 Fe1 O7 C29 -36.0(5) . .
O2 Fe3 O8 C29 -46.0(4) . .
O12 Fe3 O8 C29 46.7(4) . .
O13 Fe3 O8 C29 -142.1(4) . .
O11 Fe3 O8 C29 133.6(4) . .
O6 Fe3 O8 C29 109.4(9) . .
O1 Fe4 O10 C49 -165.0(4) . .
O18 Fe4 O10 C49 16.8(11) . .
O19 Fe4 O10 C49 12.8(4) . .
O15 Fe4 O10 C49 -71.2(4) . .
O4 Fe4 O10 C49 98.9(4) . .
O12 Fe3 O11 C62 -10.3(6) . .
O13 Fe3 O11 C62 170.0(6) . .
O8 Fe3 O11 C62 -97.6(6) . .
O6 Fe3 O11 C62 78.1(6) . .
O2 Fe3 O12 C60 -174.3(5) . .
O8 Fe3 O12 C60 91.6(5) . .
O11 Fe3 O12 C60 4.6(5) . .
O6 Fe3 O12 C60 -79.2(5) . .
O2 Fe3 O13 C13 11.8(5) . .
O8 Fe3 O13 C13 106.3(5) . .
O11 Fe3 O13 C13 -167.1(5) . .
O6 Fe3 O13 C13 -83.6(5) . .
O2 Fe2 O14 C13 -27.2(5) . .
O1 Fe2 O14 C13 -110.5(5) . .
O5 Fe2 O14 C13 69.6(5) . .
O3 Fe2 O14 C13 157.7(5) . .
Fe1 Fe2 O14 C13 -69.3(5) . .
O1 Fe4 O15 C21 -31.8(5) . .
O10 Fe4 O15 C21 -126.8(5) . .
O18 Fe4 O15 C21 64.4(5) . .
O19 Fe4 O15 C21 146.3(5) . .
O4 Fe4 O15 C21 169.4(7) . .
O1 Fe1 O16 C21 0.9(5) . .
O2 Fe1 O16 C21 72.6(9) . .
O7 Fe1 O16 C21 176.6(4) . .
O17 Fe1 O16 C21 -92.8(4) . .
N2 Fe1 O16 C21 90.7(4) . .
Fe2 Fe1 O16 C21 3.6(5) . .
O1 Fe1 O17 C5 -30.9(5) . .
O2 Fe1 O17 C5 -113.0(5) . .
O7 Fe1 O17 C5 153.9(5) . .
O16 Fe1 O17 C5 64.1(5) . .
Fe2 Fe1 O17 C5 -72.4(5) . .
O1 Fe4 O18 C5 5.2(5) . .
O10 Fe4 O18 C5 -176.6(7) . .
O19 Fe4 O18 C5 -172.6(5) . .
O15 Fe4 O18 C5 -88.9(5) . .
O4 Fe4 O18 C5 101.8(5) . .
O10 Fe4 O19 C53 -22.2(5) . .
O18 Fe4 O19 C53 158.6(5) . .
O15 Fe4 O19 C53 66.3(5) . .
O4 Fe4 O19 C53 -109.4(5) . .
O2 Fe2 N1 C4 39.3(4) . .
O1 Fe2 N1 C4 121.9(4) . .
O5 Fe2 N1 C4 -57.3(4) . .
O3 Fe2 N1 C4 -145.7(4) . .
Fe1 Fe2 N1 C4 81.2(4) . .
O2 Fe2 N1 C3 -135.6(4) . .
O1 Fe2 N1 C3 -52.9(4) . .
O5 Fe2 N1 C3 127.8(5) . .
O3 Fe2 N1 C3 39.4(4) . .
Fe1 Fe2 N1 C3 -93.7(4) . .
O1 Fe1 N2 C1 -134.6(4) . .
O2 Fe1 N2 C1 -53.0(4) . .
O7 Fe1 N2 C1 40.2(4) . .
O16 Fe1 N2 C1 130.6(4) . .
Fe2 Fe1 N2 C1 -93.2(4) . .
O1 Fe1 N2 C2 39.0(4) . .
O2 Fe1 N2 C2 120.6(4) . .
O7 Fe1 N2 C2 -146.3(4) . .
O16 Fe1 N2 C2 -55.8(4) . .
Fe2 Fe1 N2 C2 80.4(4) . .
C2 N2 C1 C3 -0.2(8) . 3_755
Fe1 N2 C1 C3 173.5(4) . 3_755
C1 N2 C2 C4 0.0(8) . 3_755
Fe1 N2 C2 C4 -174.0(4) . 3_755
C4 N1 C3 C1 0.9(8) . 3_755
Fe2 N1 C3 C1 175.8(4) . 3_755
C3 N1 C4 C2 -0.8(8) . 3_755
Fe2 N1 C4 C2 -176.0(4) . 3_755
Fe4 O18 C5 O17 14.7(8) . .
Fe4 O18 C5 C6 -164.3(4) . .
Fe1 O17 C5 O18 2.1(8) . .
Fe1 O17 C5 C6 -178.9(3) . .
O18 C5 C6 C11 -153.7(5) . .
O17 C5 C6 C11 27.2(8) . .
O18 C5 C6 C7 27.8(7) . .
O17 C5 C6 C7 -151.2(5) . .
C11 C6 C7 C8 -2.2(9) . .
C5 C6 C7 C8 176.3(5) . .
C6 C7 C8 C9 2.3(10) . .
C7 C8 C9 C10 -1.0(11) . .
C8 C9 C10 C11 -0.3(11) . .
C7 C6 C11 C10 0.9(8) . .
C5 C6 C11 C10 -177.5(5) . .
C7 C6 C11 C12 -177.2(6) . .
C5 C6 C11 C12 4.3(9) . .
C9 C10 C11 C6 0.4(9) . .
C9 C10 C11 C12 178.6(6) . .
Fe3 O13 C13 O14 10.4(9) . .
Fe3 O13 C13 C14 -171.5(4) . .
Fe2 O14 C13 O13 -0.2(9) . .
Fe2 O14 C13 C14 -178.4(4) . .
O13 C13 C14 C15 -151.7(6) . .
O14 C13 C14 C15 26.5(8) . .
O13 C13 C14 C19 27.4(8) . .
O14 C13 C14 C19 -154.4(6) . .
C19 C14 C15 C16 -2.6(10) . .
C13 C14 C15 C16 176.6(6) . .
C14 C15 C16 C17 2.9(12) . .
C15 C16 C17 C18 -1.6(14) . .
C16 C17 C18 C19 -0.2(14) . .
C15 C14 C19 C18 0.8(9) . .
C13 C14 C19 C18 -178.3(6) . .
C15 C14 C19 C20 -177.5(7) . .
C13 C14 C19 C20 3.4(10) . .
C17 C18 C19 C14 0.6(12) . .
C17 C18 C19 C20 179.0(8) . .
Fe4 O15 C21 O16 -0.6(8) . .
Fe4 O15 C21 C22 177.2(3) . .
Fe1 O16 C21 O15 19.6(8) . .
Fe1 O16 C21 C22 -158.3(4) . .
O15 C21 C22 C27 20.4(8) . .
O16 C21 C22 C27 -161.6(5) . .
O15 C21 C22 C23 -158.6(5) . .
O16 C21 C22 C23 19.3(7) . .
C27 C22 C23 C24 -1.4(10) . .
C21 C22 C23 C24 177.7(6) . .
C22 C23 C24 C25 2.4(11) . .
C23 C24 C25 C26 -1.5(12) . .
C24 C25 C26 C27 -0.5(12) . .
C23 C22 C27 C26 -0.6(9) . .
C21 C22 C27 C26 -179.6(5) . .
C23 C22 C27 C28 -178.2(7) . .
C21 C22 C27 C28 2.8(10) . .
C25 C26 C27 C22 1.5(10) . .
C25 C26 C27 C28 179.2(7) . .
Fe3 O8 C29 O7 55.9(7) . .
Fe3 O8 C29 C30 -121.8(4) . .
Fe1 O7 C29 O8 -1.3(8) . .
Fe1 O7 C29 C30 176.4(3) . .
O8 C29 C30 C31 12.5(8) . .
O7 C29 C30 C31 -165.3(5) . .
O8 C29 C30 C35 -169.8(5) . .
O7 C29 C30 C35 12.4(8) . .
C35 C30 C31 C32 -4.1(10) . .
C29 C30 C31 C32 173.7(6) . .
C30 C31 C32 C33 0.5(11) . .
C31 C32 C33 C34 2.9(11) . .
C32 C33 C34 C35 -2.7(11) . .
C31 C30 C35 C34 4.2(9) . .
C29 C30 C35 C34 -173.4(5) . .
C31 C30 C35 C36 -174.4(7) . .
C29 C30 C35 C36 8.0(9) . .
C33 C34 C35 C30 -0.9(10) . .
C33 C34 C35 C36 177.7(7) . .
Fe3 O6 C37 O5 2.3(8) . .
Fe3 O6 C37 C38 -176.9(3) . .
Fe2 O5 C37 O6 10.4(8) . .
Fe2 O5 C37 C38 -170.4(4) . .
O6 C37 C38 C39 -178.5(6) . .
O5 C37 C38 C39 2.3(8) . .
O6 C37 C38 C43 2.4(8) . .
O5 C37 C38 C43 -176.8(5) . .
C43 C38 C39 C40 -0.3(11) . .
C37 C38 C39 C40 -179.4(7) . .
C38 C39 C40 C41 -0.4(13) . .
C39 C40 C41 C42 -0.1(13) . .
C40 C41 C42 C43 1.3(12) . .
C39 C38 C43 C42 1.5(9) . .
C37 C38 C43 C42 -179.4(6) . .
C39 C38 C43 C44 -175.5(8) . .
C37 C38 C43 C44 3.6(10) . .
C41 C42 C43 C38 -2.0(10) . .
C41 C42 C43 C44 175.2(8) . .
Fe4 O4 C45 O3 22.3(9) . .
Fe4 O4 C45 C79A -179.6(8) . .
Fe4 O4 C45 C79 -132.8(7) . .
Fe2 O3 C45 O4 33.6(9) . .
Fe2 O3 C45 C79A -123.1(9) . .
Fe2 O3 C45 C79 -170.6(7) . .
Fe4 O10 C49 C48 -5.5(8) . .
Fe4 O10 C49 C50 174.1(4) . .
C53 C48 C49 O10 -0.5(10) . .
C53 C48 C49 C50 180.0(6) . .
O10 C49 C50 C51 120.7(6) . .
C48 C49 C50 C51 -59.7(8) . .
O10 C49 C50 C52 -58.8(8) . .
C48 C49 C50 C52 120.8(6) . .
C52 C50 C51 C70 0.8(10) . 3_755
C49 C50 C51 C70 -178.7(6) . 3_755
C72 O22 C52 C50 -84.7(7) . .
C72 O22 C52 C68 94.0(7) . 3_755
C51 C50 C52 O22 179.9(6) . .
C49 C50 C52 O22 -0.6(9) . .
C51 C50 C52 C68 1.2(9) . 3_755
C49 C50 C52 C68 -179.3(5) . 3_755
Fe4 O19 C53 C48 23.9(8) . .
Fe4 O19 C53 C54 -153.0(4) . .
C49 C48 C53 O19 -9.1(10) . .
C49 C48 C53 C54 167.6(6) . .
O19 C53 C54 C55 -167.6(7) . .
C48 C53 C54 C55 15.4(10) . .
O19 C53 C54 C59 16.9(9) . .
C48 C53 C54 C59 -160.1(7) . .
C59 C54 C55 C56 2.3(14) . .
C53 C54 C55 C56 -173.4(9) . .
C54 C55 C56 C57 -0.9(18) . .
C55 C56 C57 C58 -1(2) . .
C56 C57 C58 C59 1(2) . .
C57 C58 C59 O20 179.5(10) . .
C57 C58 C59 C54 0.6(16) . .
C55 C54 C59 O20 179.1(8) . .
C53 C54 C59 O20 -5.2(11) . .
C55 C54 C59 C58 -2.1(12) . .
C53 C54 C59 C58 173.5(8) . .
Fe3 O12 C60 C61 -0.2(9) . .
Fe3 O12 C60 C68 -179.1(4) . .
O12 C60 C61 C62 -2.2(11) . .
C68 C60 C61 C62 176.7(6) . .
Fe3 O11 C62 C61 11.1(9) . .
Fe3 O11 C62 C63 -168.1(5) . .
C60 C61 C62 O11 -3.4(11) . .
C60 C61 C62 C63 175.8(7) . .
O21 C66 C63 C64 -173.9(10) . .
C67 C66 C63 C64 5.8(17) . .
O21 C66 C63 C62 1.1(15) . .
C67 C66 C63 C62 -179.2(11) . .
O11 C62 C63 C64 166.3(9) . .
C61 C62 C63 C64 -12.9(14) . .
O11 C62 C63 C66 -8.6(12) . .
C61 C62 C63 C66 172.2(8) . .
C66 C63 C64 C65 2.0(19) . .
C62 C63 C64 C65 -173.0(12) . .
C63 C64 C65 C71 -4(2) . .
O21 C66 C67 C71 168.7(13) . .
C63 C66 C67 C71 -11(2) . .
C66 C67 C71 C65 9(3) . .
C64 C65 C71 C67 -1(3) . .
O12 C60 C68 C69 125.2(6) . .
C61 C60 C68 C69 -53.9(8) . .
O12 C60 C68 C52 -55.3(8) . 3_755
C61 C60 C68 C52 125.7(6) . 3_755
C52 C68 C69 C70 -0.1(10) 3_755 .
C60 C68 C69 C70 179.5(6) . .
C68 C69 C70 C51 -1.9(11) . 3_755
O4 C45 C79 C82 -141.6(7) . .
O3 C45 C79 C82 59.8(9) . .
C79A C45 C79 C82 -47.9(13) . .
O4 C45 C79 C80 37.7(9) . .
O3 C45 C79 C80 -120.8(6) . .
C79A C45 C79 C80 131.4(13) . .
C82 C79 C80 C84 -0.1(3) . .
C45 C79 C80 C84 -179.4(10) . .
C80 C79 C82 C83 -0.2(3) . .
C45 C79 C82 C83 179.1(9) . .
C80 C79 C82 C85 -179.9(3) . .
C45 C79 C82 C85 -0.6(9) . .
C81 C83 C82 C79 0.5(6) . .
C81 C83 C82 C85 -179.8(5) . .
C79 C80 C84 C81 0.1(6) . .
C82 C83 C81 C84 -0.6(8) . .
C80 C84 C81 C83 0.3(8) . .
C81A C80A C79A C84A 0.0(2) . .
C85A C80A C79A C84A -180.0(2) . .
C81A C80A C79A C45 -175.0(15) . .
C85A C80A C79A C45 5.0(15) . .
O4 C45 C79A C84A -133.0(8) . .
O3 C45 C79A C84A 27.1(12) . .
C79 C45 C79A C84A 120.8(15) . .
O4 C45 C79A C80A 41.9(14) . .
O3 C45 C79A C80A -158.0(9) . .
C80A C79A C84A C83A 0.1(3) . .
C45 C79A C84A C83A 175.0(15) . .
C83A C82A C81A C80A -0.1(3) . .
C79A C80A C81A C82A 0.0(3) . .
C85A C80A C81A C82A 179.97(18) . .
C81A C82A C83A C84A 0.2(4) . .
C79A C84A C83A C82A -0.1(4) . .
