#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329917.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_4329917
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         'C120 H90 Fe6 O38, 4(H2 O)'
_chemical_formula_sum            'C120 H98 Fe6 O42'
_chemical_formula_weight         2547.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.941(4)
_cell_length_b                   11.936(3)
_cell_length_c                   27.249(6)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.20
_cell_volume                     5989(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25812
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'Daresbury SRS station 9.8'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       lath
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0856P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3919
_reflns_number_total             6101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_002.cif
_cod_data_source_block           ga47001
_cod_database_code               4329917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.71194(6) -0.19610(9) -0.03623(4) 0.0351(3) Uani 1 1 d .
Fe2 Fe 0.79627(6) -0.17851(9) 0.08893(4) 0.0342(3) Uani 1 1 d .
Fe3 Fe 0.63422(6) -0.06913(9) 0.04375(4) 0.0339(3) Uani 1 1 d .
O1 O 0.7184(2) -0.1403(4) 0.03098(16) 0.0325(12) Uani 1 1 d .
O2 O 0.6022(3) -0.3795(5) -0.1641(2) 0.0602(17) Uani 1 1 d .
H2B H 0.6180 -0.3335 -0.1408 0.090 Uiso 1 1 calc R
O3 O 0.6956(3) -0.2559(4) -0.10915(18) 0.0399(13) Uani 1 1 d .
O4 O 0.8003(3) -0.1274(4) -0.04771(18) 0.0460(14) Uani 1 1 d .
O5 O 0.9051(3) 0.0064(5) -0.13186(19) 0.0497(15) Uani 1 1 d .
O6 O 0.8796(3) -0.1057(4) 0.06967(17) 0.0382(13) Uani 1 1 d .
O7 O 0.8708(3) -0.2214(4) 0.15283(18) 0.0392(13) Uani 1 1 d .
O8 O 0.8901(3) -0.3572(4) 0.2266(2) 0.0554(16) Uani 1 1 d .
H8 H 0.8786 -0.3382 0.1961 0.083 Uiso 1 1 calc R
O9 O 0.7647(3) -0.3405(4) -0.0176(2) 0.0525(15) Uani 1 1 d .
O10 O 0.8164(3) -0.3299(4) 0.0644(2) 0.0469(14) Uani 1 1 d .
O11 O 0.6500(3) -0.0675(4) -0.07086(17) 0.0447(14) Uani 1 1 d .
O12 O 0.6257(3) 0.0473(4) -0.01301(19) 0.0407(13) Uani 1 1 d .
O13 O 0.6211(3) -0.2877(4) -0.03924(19) 0.0459(14) Uani 1 1 d .
O14 O 0.5576(3) -0.1723(4) -0.00075(17) 0.0389(13) Uani 1 1 d .
O15 O 0.7869(3) -0.0354(4) 0.12792(17) 0.0375(13) Uani 1 1 d .
O16 O 0.6848(3) 0.0522(4) 0.08940(19) 0.0402(13) Uani 1 1 d .
O17 O 0.7291(3) -0.2559(4) 0.12614(18) 0.0414(13) Uani 1 1 d .
O18 O 0.6254(3) -0.1604(4) 0.10436(18) 0.0409(13) Uani 1 1 d .
O19 O 0.5402(3) 0.0105(4) 0.05509(18) 0.0411(13) Uani 1 1 d D
H19B H 0.516(4) 0.064(4) 0.0340(19) 0.062 Uiso 1 1 d D
H19C H 0.541(4) 0.032(6) 0.0867(10) 0.062 Uiso 1 1 d D
C1 C 0.6507(4) -0.3893(6) -0.1937(3) 0.042(2) Uani 1 1 d .
C2 C 0.6281(5) -0.4552(6) -0.2374(3) 0.049(2) Uani 1 1 d .
H2A H 0.5814 -0.4889 -0.2454 0.059 Uiso 1 1 calc R
C3 C 0.6761(5) -0.4697(6) -0.2686(3) 0.050(2) Uani 1 1 d .
H3A H 0.6611 -0.5120 -0.2988 0.060 Uiso 1 1 calc R
C4 C 0.7441(5) -0.4247(7) -0.2568(3) 0.049(2) Uani 1 1 d .
H4A H 0.7770 -0.4381 -0.2777 0.059 Uiso 1 1 calc R
C5 C 0.7644(5) -0.3599(6) -0.2145(3) 0.044(2) Uani 1 1 d .
H5A H 0.8112 -0.3263 -0.2073 0.053 Uiso 1 1 calc R
C6 C 0.7193(4) -0.3408(6) -0.1815(3) 0.039(2) Uani 1 1 d .
C7 C 0.7424(4) -0.2691(6) -0.1356(3) 0.0357(19) Uani 1 1 d .
C8 C 0.8119(4) -0.2232(6) -0.1218(3) 0.041(2) Uani 1 1 d .
H8A H 0.8442 -0.2384 -0.1429 0.049 Uiso 1 1 calc R
C9 C 0.8376(4) -0.1569(6) -0.0795(3) 0.039(2) Uani 1 1 d .
C10 C 0.9157(4) -0.1245(6) -0.0650(3) 0.0358(19) Uani 1 1 d .
C11 C 0.9586(4) -0.1790(6) -0.0231(3) 0.042(2) Uani 1 1 d .
H11A H 0.9370 -0.2333 -0.0058 0.051 Uiso 1 1 calc R
C12 C 1.0317(5) -0.1556(6) -0.0063(3) 0.039(2) Uani 1 1 d .
H12A H 1.0604 -0.1939 0.0220 0.047 Uiso 1 1 calc R
C13 C 1.0626(4) -0.0745(6) -0.0317(3) 0.039(2) Uani 1 1 d .
H13A H 1.1125 -0.0562 -0.0198 0.047 Uiso 1 1 calc R
C14 C 1.0224(4) -0.0206(6) -0.0738(3) 0.0309(18) Uani 1 1 d .
C15 C 0.9491(4) -0.0444(6) -0.0899(3) 0.037(2) Uani 1 1 d .
C16 C 0.8686(7) 0.1039(10) -0.1245(4) 0.111(4) Uani 1 1 d U
H16A H 0.8396 0.1305 -0.1570 0.166 Uiso 1 1 calc R
H16B H 0.9039 0.1615 -0.1095 0.166 Uiso 1 1 calc R
H16C H 0.8365 0.0882 -0.1018 0.166 Uiso 1 1 calc R
C17 C 0.9366(4) -0.0628(6) 0.0990(3) 0.0343(19) Uani 1 1 d .
C18 C 0.9585(4) -0.0821(6) 0.1503(3) 0.039(2) Uani 1 1 d .
H18A H 0.9984 -0.0405 0.1693 0.047 Uiso 1 1 calc R
C19 C 0.9243(4) -0.1609(7) 0.1762(3) 0.040(2) Uani 1 1 d .
C20 C 0.9492(4) -0.1775(7) 0.2317(3) 0.040(2) Uani 1 1 d .
C21 C 0.9885(4) -0.0953(7) 0.2633(3) 0.050(2) Uani 1 1 d .
H21A H 0.9993 -0.0266 0.2490 0.059 Uiso 1 1 calc R
C22 C 1.0113(5) -0.1115(8) 0.3138(3) 0.057(2) Uani 1 1 d .
H22A H 1.0385 -0.0548 0.3344 0.068 Uiso 1 1 calc R
C23 C 0.9951(5) -0.2104(8) 0.3354(3) 0.057(2) Uani 1 1 d .
H23A H 1.0118 -0.2222 0.3707 0.068 Uiso 1 1 calc R
C24 C 0.9545(5) -0.2920(8) 0.3052(3) 0.055(2) Uani 1 1 d .
H24A H 0.9428 -0.3595 0.3200 0.066 Uiso 1 1 calc R
C25 C 0.9308(4) -0.2761(7) 0.2538(3) 0.042(2) Uani 1 1 d .
C26 C 0.7934(4) -0.3839(6) 0.0242(4) 0.041(2) Uani 1 1 d .
C27 C 0.7996(4) -0.5079(6) 0.0265(3) 0.044(2) Uani 1 1 d .
C28 C 0.7771(5) -0.5725(8) -0.0174(4) 0.064(3) Uani 1 1 d .
H28A H 0.7600 -0.5371 -0.0492 0.077 Uiso 1 1 calc R
C29 C 0.7799(6) -0.6895(8) -0.0141(5) 0.092(3) Uani 1 1 d U
H29A H 0.7654 -0.7342 -0.0436 0.110 Uiso 1 1 calc R
C30 C 0.8042(5) -0.7396(9) 0.0331(5) 0.092(3) Uani 1 1 d U
H30A H 0.8047 -0.8190 0.0357 0.111 Uiso 1 1 calc R
C31 C 0.8277(5) -0.6760(8) 0.0760(5) 0.089(3) Uani 1 1 d U
H31A H 0.8452 -0.7117 0.1077 0.107 Uiso 1 1 calc R
C32 C 0.8259(4) -0.5605(8) 0.0731(4) 0.060(2) Uani 1 1 d .
H32A H 0.8425 -0.5168 0.1027 0.073 Uiso 1 1 calc R
C33 C 0.6371(4) 0.0281(7) -0.0563(3) 0.039(2) Uani 1 1 d .
C34 C 0.6380(4) 0.1233(7) -0.0913(3) 0.041(2) Uani 1 1 d .
C35 C 0.6665(5) 0.1040(7) -0.1332(3) 0.066(2) Uani 1 1 d U
H35A H 0.6821 0.0309 -0.1395 0.080 Uiso 1 1 calc R
C36 C 0.6724(5) 0.1918(8) -0.1660(3) 0.073(2) Uani 1 1 d U
H36A H 0.6931 0.1792 -0.1941 0.088 Uiso 1 1 calc R
C37 C 0.6480(5) 0.2967(8) -0.1570(4) 0.074(2) Uani 1 1 d U
H37A H 0.6530 0.3571 -0.1786 0.089 Uiso 1 1 calc R
C38 C 0.6160(6) 0.3157(8) -0.1167(3) 0.074(2) Uani 1 1 d U
H38A H 0.5970 0.3873 -0.1117 0.088 Uiso 1 1 calc R
C39 C 0.6123(5) 0.2286(7) -0.0840(3) 0.063(2) Uani 1 1 d U
H39A H 0.5917 0.2415 -0.0559 0.076 Uiso 1 1 calc R
C40 C 0.5640(5) -0.2612(7) -0.0266(3) 0.0373(19) Uani 1 1 d .
C41 C 0.5014(4) -0.3357(6) -0.0409(3) 0.039(2) Uani 1 1 d .
C42 C 0.5114(5) -0.4434(7) -0.0610(3) 0.053(2) Uani 1 1 d .
H42A H 0.5578 -0.4655 -0.0652 0.063 Uiso 1 1 calc R
C43 C 0.4526(5) -0.5156(7) -0.0742(3) 0.056(2) Uani 1 1 d .
H43A H 0.4598 -0.5877 -0.0870 0.067 Uiso 1 1 calc R
C44 C 0.3856(5) -0.4870(7) -0.0695(3) 0.048(2) Uani 1 1 d .
H44A H 0.3463 -0.5381 -0.0790 0.058 Uiso 1 1 calc R
C45 C 0.3745(5) -0.3804(7) -0.0502(3) 0.055(2) Uani 1 1 d .
H45A H 0.3275 -0.3590 -0.0469 0.066 Uiso 1 1 calc R
C46 C 0.4328(4) -0.3064(7) -0.0360(3) 0.048(2) Uani 1 1 d .
H46A H 0.4252 -0.2350 -0.0228 0.057 Uiso 1 1 calc R
C47 C 0.7438(5) 0.0480(6) 0.1222(3) 0.0339(19) Uani 1 1 d .
C48 C 0.7646(4) 0.1424(6) 0.1578(3) 0.0339(19) Uani 1 1 d .
C49 C 0.8321(4) 0.1465(6) 0.1917(3) 0.043(2) Uani 1 1 d .
H49A H 0.8650 0.0858 0.1930 0.051 Uiso 1 1 calc R
C50 C 0.8524(5) 0.2371(7) 0.2236(3) 0.056(2) Uani 1 1 d .
H50A H 0.8984 0.2382 0.2468 0.067 Uiso 1 1 calc R
C51 C 0.8050(5) 0.3258(8) 0.2212(3) 0.065(3) Uani 1 1 d .
H51A H 0.8194 0.3891 0.2424 0.078 Uiso 1 1 calc R
C52 C 0.7372(5) 0.3242(7) 0.1887(3) 0.061(3) Uani 1 1 d .
H52A H 0.7045 0.3850 0.1877 0.073 Uiso 1 1 calc R
C53 C 0.7173(5) 0.2306(7) 0.1569(3) 0.052(2) Uani 1 1 d .
H53A H 0.6706 0.2282 0.1345 0.062 Uiso 1 1 calc R
C54 C 0.6676(5) -0.2320(6) 0.1310(3) 0.0330(19) Uani 1 1 d .
C55 C 0.6391(5) -0.2912(6) 0.1725(3) 0.042(2) Uani 1 1 d .
C56 C 0.6837(5) -0.3659(7) 0.2033(3) 0.050(2) Uani 1 1 d .
H56A H 0.7309 -0.3813 0.1987 0.060 Uiso 1 1 calc R
C57 C 0.6586(6) -0.4183(7) 0.2412(3) 0.063(3) Uani 1 1 d .
H57A H 0.6893 -0.4697 0.2628 0.075 Uiso 1 1 calc R
C58 C 0.5914(6) -0.3979(8) 0.2481(3) 0.067(3) Uani 1 1 d .
H58A H 0.5751 -0.4359 0.2740 0.080 Uiso 1 1 calc R
C59 C 0.5469(5) -0.3224(9) 0.2178(3) 0.067(3) Uani 1 1 d .
H59A H 0.5000 -0.3066 0.2229 0.081 Uiso 1 1 calc R
C60 C 0.5713(5) -0.2689(7) 0.1790(3) 0.054(2) Uani 1 1 d .
H60A H 0.5407 -0.2172 0.1574 0.065 Uiso 1 1 calc R
OW1 O 0.5038(4) 0.0945(6) 0.1389(2) 0.0766(19) Uani 1 1 d D
HW1 H 0.4545(13) 0.096(8) 0.128(4) 0.115 Uiso 1 1 d D
HW2 H 0.518(4) 0.158(5) 0.157(4) 0.115 Uiso 1 1 d D
OW2 O 0.4557(5) -0.3063(8) -0.1818(3) 0.112(3) Uani 1 1 d DU
HW3 H 0.495(4) -0.344(9) -0.187(4) 0.168 Uiso 1 1 d D
HW4 H 0.440(6) -0.258(8) -0.208(3) 0.168 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0015
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0057
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Fe Fe 0.2184 0.8075
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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_3
O1 Fe1 O4 98.1(2) .
O1 Fe1 O9 98.1(2) .
O4 Fe1 O9 90.4(2) .
O1 Fe1 O13 95.15(19) .
O4 Fe1 O13 166.5(2) .
O9 Fe1 O13 85.0(2) .
O1 Fe1 O11 94.69(19) .
O4 Fe1 O11 91.8(2) .
O9 Fe1 O11 166.6(2) .
O13 Fe1 O11 89.8(2) .
O1 Fe1 O3 175.2(2) .
O4 Fe1 O3 86.08(19) .
O9 Fe1 O3 84.2(2) .
O13 Fe1 O3 80.8(2) .
O11 Fe1 O3 82.8(2) .
O1 Fe2 O6 100.5(2) .
O1 Fe2 O10 96.3(2) .
O6 Fe2 O10 94.7(2) .
O1 Fe2 O17 93.9(2) .
O6 Fe2 O17 165.3(2) .
O10 Fe2 O17 86.9(2) .
O1 Fe2 O7 174.99(19) .
O6 Fe2 O7 84.3(2) .
O10 Fe2 O7 84.8(2) .
O17 Fe2 O7 81.2(2) .
O1 Fe2 O15 94.8(2) .
O6 Fe2 O15 86.71(19) .
O10 Fe2 O15 168.4(2) .
O17 Fe2 O15 88.8(2) .
O7 Fe2 O15 83.8(2) .
O1 Fe3 O16 97.8(2) .
O1 Fe3 O18 98.2(2) .
O16 Fe3 O18 90.1(2) .
O1 Fe3 O12 94.88(19) .
O16 Fe3 O12 85.4(2) .
O18 Fe3 O12 166.7(2) .
O1 Fe3 O14 97.46(19) .
O16 Fe3 O14 164.7(2) .
O18 Fe3 O14 88.70(19) .
O12 Fe3 O14 92.34(19) .
O1 Fe3 O19 178.0(2) .
O16 Fe3 O19 83.1(2) .
O18 Fe3 O19 83.6(2) .
O12 Fe3 O19 83.4(2) .
O14 Fe3 O19 81.6(2) .
Fe3 O1 Fe1 117.2(2) .
Fe3 O1 Fe2 117.6(2) .
Fe1 O1 Fe2 123.9(2) .
C1 O2 H2B 109.5 .
C7 O3 Fe1 128.2(5) .
C9 O4 Fe1 128.2(5) .
C15 O5 C16 118.0(7) .
C17 O6 Fe2 127.9(4) .
C19 O7 Fe2 126.3(4) .
C25 O8 H8 109.5 .
C26 O9 Fe1 132.2(5) .
C26 O10 Fe2 134.5(5) .
C33 O11 Fe1 132.8(5) .
C33 O12 Fe3 125.2(5) .
C40 O13 Fe1 129.3(5) .
C40 O14 Fe3 131.7(5) .
C47 O15 Fe2 136.2(5) .
C47 O16 Fe3 129.0(5) .
C54 O17 Fe2 131.8(5) .
C54 O18 Fe3 131.9(5) .
Fe3 O19 H19B 123(5) .
Fe3 O19 H19C 117(4) .
H19B O19 H19C 107(4) .
O2 C1 C6 123.0(7) .
O2 C1 C2 115.8(7) .
C6 C1 C2 121.2(7) .
C3 C2 C1 118.3(8) .
C3 C2 H2A 120.9 .
C1 C2 H2A 120.9 .
C4 C3 C2 121.5(8) .
C4 C3 H3A 119.3 .
C2 C3 H3A 119.3 .
C3 C4 C5 119.0(7) .
C3 C4 H4A 120.5 .
C5 C4 H4A 120.5 .
C4 C5 C6 122.9(8) .
C4 C5 H5A 118.6 .
C6 C5 H5A 118.6 .
C1 C6 C5 117.1(7) .
C1 C6 C7 120.9(7) .
C5 C6 C7 122.0(7) .
O3 C7 C8 122.4(7) .
O3 C7 C6 116.0(7) .
C8 C7 C6 121.5(7) .
C9 C8 C7 124.9(7) .
C9 C8 H8A 117.5 .
C7 C8 H8A 117.5 .
O4 C9 C8 125.0(7) .
O4 C9 C10 114.7(6) .
C8 C9 C10 120.0(7) .
C11 C10 C15 118.0(7) .
C11 C10 C9 116.5(7) .
C15 C10 C9 125.5(7) .
C12 C11 C10 121.5(7) .
C12 C11 H11A 119.2 .
C10 C11 H11A 119.2 .
C11 C12 C13 118.6(7) .
C11 C12 H12A 120.7 .
C13 C12 H12A 120.7 .
C14 C13 C12 121.5(7) .
C14 C13 H13A 119.2 .
C12 C13 H13A 119.2 .
C13 C14 C15 119.0(7) .
C13 C14 C17 116.1(7) 3_755
C15 C14 C17 124.8(7) 3_755
C14 C15 O5 122.3(7) .
C14 C15 C10 121.3(7) .
O5 C15 C10 116.4(7) .
O5 C16 H16A 109.5 .
O5 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
O5 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
O6 C17 C18 124.8(6) .
O6 C17 C14 114.9(6) 3_755
C18 C17 C14 120.2(7) 3_755
C17 C18 C19 123.4(7) .
C17 C18 H18A 118.3 .
C19 C18 H18A 118.3 .
O7 C19 C18 121.6(7) .
O7 C19 C20 117.0(7) .
C18 C19 C20 121.4(7) .
C21 C20 C25 118.3(7) .
C21 C20 C19 121.8(7) .
C25 C20 C19 119.8(7) .
C22 C21 C20 121.4(8) .
C22 C21 H21A 119.3 .
C20 C21 H21A 119.3 .
C21 C22 C23 120.2(8) .
C21 C22 H22A 119.9 .
C23 C22 H22A 119.9 .
C22 C23 C24 119.6(8) .
C22 C23 H23A 120.2 .
C24 C23 H23A 120.2 .
C25 C24 C23 120.6(8) .
C25 C24 H24A 119.7 .
C23 C24 H24A 119.7 .
O8 C25 C24 117.9(7) .
O8 C25 C20 122.3(7) .
C24 C25 C20 119.8(8) .
O9 C26 O10 124.6(7) .
O9 C26 C27 117.7(8) .
O10 C26 C27 117.7(8) .
C32 C27 C28 120.0(8) .
C32 C27 C26 119.6(8) .
C28 C27 C26 120.4(8) .
C29 C28 C27 119.6(10) .
C29 C28 H28A 120.2 .
C27 C28 H28A 120.2 .
C30 C29 C28 119.2(12) .
C30 C29 H29A 120.4 .
C28 C29 H29A 120.4 .
C31 C30 C29 121.1(11) .
C31 C30 H30A 119.4 .
C29 C30 H30A 119.4 .
C30 C31 C32 120.2(12) .
C30 C31 H31A 119.9 .
C32 C31 H31A 119.9 .
C31 C32 C27 119.9(10) .
C31 C32 H32A 120.1 .
C27 C32 H32A 120.1 .
O11 C33 O12 123.2(7) .
O11 C33 C34 117.5(7) .
O12 C33 C34 119.2(7) .
C39 C34 C35 119.3(7) .
C39 C34 C33 123.1(7) .
C35 C34 C33 117.7(7) .
C34 C35 C36 120.2(8) .
C34 C35 H35A 119.9 .
C36 C35 H35A 119.9 .
C37 C36 C35 119.2(8) .
C37 C36 H36A 120.4 .
C35 C36 H36A 120.4 .
C36 C37 C38 121.0(8) .
C36 C37 H37A 119.5 .
C38 C37 H37A 119.5 .
C39 C38 C37 118.9(8) .
C39 C38 H38A 120.5 .
C37 C38 H38A 120.5 .
C34 C39 C38 121.3(8) .
C34 C39 H39A 119.4 .
C38 C39 H39A 119.4 .
O13 C40 O14 123.7(7) .
O13 C40 C41 118.2(7) .
O14 C40 C41 118.1(7) .
C46 C41 C42 118.5(7) .
C46 C41 C40 122.9(7) .
C42 C41 C40 118.6(7) .
C43 C42 C41 119.3(8) .
C43 C42 H42A 120.4 .
C41 C42 H42A 120.4 .
C44 C43 C42 122.3(8) .
C44 C43 H43A 118.9 .
C42 C43 H43A 118.9 .
C43 C44 C45 119.3(8) .
C43 C44 H44A 120.4 .
C45 C44 H44A 120.4 .
C46 C45 C44 119.8(8) .
C46 C45 H45A 120.1 .
C44 C45 H45A 120.1 .
C41 C46 C45 120.9(8) .
C41 C46 H46A 119.5 .
C45 C46 H46A 119.5 .
O16 C47 O15 123.8(7) .
O16 C47 C48 119.4(7) .
O15 C47 C48 116.8(7) .
C53 C48 C49 118.5(7) .
C53 C48 C47 119.8(7) .
C49 C48 C47 121.7(7) .
C50 C49 C48 121.4(8) .
C50 C49 H49A 119.3 .
C48 C49 H49A 119.3 .
C51 C50 C49 119.3(8) .
C51 C50 H50A 120.3 .
C49 C50 H50A 120.3 .
C50 C51 C52 121.1(8) .
C50 C51 H51A 119.5 .
C52 C51 H51A 119.5 .
C51 C52 C53 118.7(8) .
C51 C52 H52A 120.7 .
C53 C52 H52A 120.7 .
C48 C53 C52 121.0(8) .
C48 C53 H53A 119.5 .
C52 C53 H53A 119.5 .
O17 C54 O18 125.0(7) .
O17 C54 C55 118.5(7) .
O18 C54 C55 116.5(7) .
C60 C55 C56 120.8(7) .
C60 C55 C54 120.8(8) .
C56 C55 C54 118.5(7) .
C55 C56 C57 118.7(8) .
C55 C56 H56A 120.6 .
C57 C56 H56A 120.6 .
C58 C57 C56 121.5(9) .
C58 C57 H57A 119.3 .
C56 C57 H57A 119.3 .
C57 C58 C59 120.0(9) .
C57 C58 H58A 120.0 .
C59 C58 H58A 120.0 .
C58 C59 C60 119.3(9) .
C58 C59 H59A 120.4 .
C60 C59 H59A 120.4 .
C55 C60 C59 119.7(9) .
C55 C60 H60A 120.1 .
C59 C60 H60A 120.1 .
HW1 OW1 HW2 108(5) .
HW3 OW2 HW4 109(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.925(4) .
Fe1 O4 1.953(5) .
Fe1 O9 1.997(5) .
Fe1 O13 2.024(5) .
Fe1 O11 2.026(5) .
Fe1 O3 2.065(5) .
Fe2 O1 1.945(5) .
Fe2 O6 1.977(5) .
Fe2 O10 1.994(5) .
Fe2 O17 2.026(5) .
Fe2 O7 2.033(5) .
Fe2 O15 2.041(5) .
Fe3 O1 1.910(4) .
Fe3 O16 2.002(5) .
Fe3 O18 2.017(5) .
Fe3 O12 2.057(5) .
Fe3 O14 2.065(5) .
Fe3 O19 2.104(5) .
O2 C1 1.363(8) .
O2 H2B 0.8400 .
O3 C7 1.275(8) .
O4 C9 1.289(8) .
O5 C15 1.387(9) .
O5 C16 1.392(12) .
O6 C17 1.289(8) .
O7 C19 1.286(9) .
O8 C25 1.346(9) .
O8 H8 0.8400 .
O9 C26 1.253(9) .
O10 C26 1.259(9) .
O11 C33 1.250(9) .
O12 C33 1.270(8) .
O13 C40 1.251(8) .
O14 C40 1.295(8) .
O15 C47 1.273(8) .
O16 C47 1.257(9) .
O17 C54 1.236(8) .
O18 C54 1.276(8) .
O19 H19B 0.91(5) .
O19 H19C 0.90(2) .
C1 C6 1.389(10) .
C1 C2 1.407(10) .
C2 C3 1.394(11) .
C2 H2A 0.9500 .
C3 C4 1.363(11) .
C3 H3A 0.9500 .
C4 C5 1.366(10) .
C4 H4A 0.9500 .
C5 C6 1.398(10) .
C5 H5A 0.9500 .
C6 C7 1.493(10) .
C7 C8 1.395(10) .
C8 C9 1.388(10) .
C8 H8A 0.9500 .
C9 C10 1.490(10) .
C10 C11 1.397(10) .
C10 C15 1.404(10) .
C11 C12 1.382(10) .
C11 H11A 0.9500 .
C12 C13 1.397(10) .
C12 H12A 0.9500 .
C13 C14 1.377(10) .
C13 H13A 0.9500 .
C14 C15 1.385(10) .
C14 C17 1.523(10) 3_755
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.381(10) .
C17 C14 1.523(10) 3_755
C18 C19 1.420(10) .
C18 H18A 0.9500 .
C19 C20 1.486(10) .
C20 C21 1.400(10) .
C20 C25 1.403(10) .
C21 C22 1.357(10) .
C21 H21A 0.9500 .
C22 C23 1.386(12) .
C22 H22A 0.9500 .
C23 C24 1.387(11) .
C23 H23A 0.9500 .
C24 C25 1.379(11) .
C24 H24A 0.9500 .
C26 C27 1.485(11) .
C27 C32 1.400(11) .
C27 C28 1.403(11) .
C28 C29 1.399(12) .
C28 H28A 0.9500 .
C29 C30 1.395(15) .
C29 H29A 0.9500 .
C30 C31 1.378(15) .
C30 H30A 0.9500 .
C31 C32 1.380(12) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.487(10) .
C34 C39 1.379(11) .
C34 C35 1.391(10) .
C35 C36 1.398(11) .
C35 H35A 0.9500 .
C36 C37 1.377(12) .
C36 H36A 0.9500 .
C37 C38 1.391(12) .
C37 H37A 0.9500 .
C38 C39 1.381(11) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.461(10) .
C41 C46 1.382(10) .
C41 C42 1.427(10) .
C42 C43 1.387(11) .
C42 H42A 0.9500 .
C43 C44 1.350(11) .
C43 H43A 0.9500 .
C44 C45 1.412(11) .
C44 H44A 0.9500 .
C45 C46 1.396(10) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C48 1.479(10) .
C48 C53 1.379(10) .
C48 C49 1.391(10) .
C49 C50 1.384(11) .
C49 H49A 0.9500 .
C50 C51 1.379(12) .
C50 H50A 0.9500 .
C51 C52 1.380(12) .
C51 H51A 0.9500 .
C52 C53 1.411(11) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 C55 1.535(10) .
C55 C60 1.362(11) .
C55 C56 1.371(11) .
C56 C57 1.382(11) .
C56 H56A 0.9500 .
C57 C58 1.352(12) .
C57 H57A 0.9500 .
C58 C59 1.371(12) .
C58 H58A 0.9500 .
C59 C60 1.402(11) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
OW1 HW1 0.91(2) .
OW1 HW2 0.91(8) .
OW2 HW3 0.91(9) .
OW2 HW4 0.90(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.001 0.500 287 57 ' '
2 1.000 0.499 1.000 287 57 ' '
