#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025999.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_7025999
loop_
_publ_author_name
'Rodriguez-Douton, Maria Jesus'
'Cornia, Andrea'
'Sessoli, Roberta'
'Sorace, Lorenzo'
'Barra, Anne-Laure'
_publ_section_title
;
 Introduction of ester and amido functions in tetrairon(III)
 single-molecule magnets: synthesis and physical characterization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5851
_journal_page_last               5859
_journal_paper_doi               10.1039/c0dt00111b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Fe4(C11H19O2)6(C10H17O5)2]'
_chemical_formula_moiety         'C86 H148 Fe4 O22'
_chemical_formula_sum            'C86 H148 Fe4 O22'
_chemical_formula_weight         1757.44
_chemical_name_common            fe4estereC5
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 110.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8972(8)
_cell_length_b                   15.6869(7)
_cell_length_c                   19.2477(9)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.75
_cell_volume                     4780.0(4)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45027
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling
and absorption correction - V2.10'
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+3.1679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                8836
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00111b.txt
_cod_data_source_block           fe4esterec5_2_work2
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7025999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.2500 0.77694(2) 0.2500 0.02221(9) Uani 1 2 d S . .
Fe2 Fe 0.2500 0.57919(2) 0.2500 0.02492(10) Uani 1 2 d S . .
Fe3 Fe 0.091423(16) 0.877175(17) 0.245344(14) 0.02369(8) Uani 1 1 d . . .
O1 O 0.24787(8) 0.67841(8) 0.31384(7) 0.0255(3) Uani 1 1 d . . .
O2 O 0.36741(8) 0.80218(8) 0.31725(7) 0.0246(3) Uani 1 1 d . . .
O3 O 0.20696(8) 0.85123(8) 0.31241(7) 0.0247(3) Uani 1 1 d . . .
O4 O 0.26864(9) 0.49823(9) 0.17765(8) 0.0340(3) Uani 1 1 d . . .
O5 O 0.37385(8) 0.56535(9) 0.30714(8) 0.0312(3) Uani 1 1 d . . .
O6 O -0.02681(8) 0.88217(10) 0.17138(7) 0.0310(3) Uani 1 1 d . . .
O7 O 0.04672(9) 0.78832(9) 0.29707(8) 0.0296(3) Uani 1 1 d . . .
O8 O 0.11811(8) 0.97921(8) 0.19527(7) 0.0270(3) Uani 1 1 d . . .
O9 O 0.06655(9) 0.96022(9) 0.31332(7) 0.0292(3) Uani 1 1 d . . .
O10 O 0.27783(10) 0.76942(11) 0.53026(8) 0.0394(4) Uani 1 1 d . A .
O11 O 0.37028(13) 0.78091(17) 0.64595(10) 0.0679(6) Uani 1 1 d . A .
C1 C 0.28411(13) 0.68602(13) 0.39193(11) 0.0303(4) Uani 1 1 d . . .
H1A H 0.3343 0.6485 0.4102 0.036 Uiso 1 1 calc R . .
H1B H 0.2427 0.6662 0.4143 0.036 Uiso 1 1 calc R . .
C2 C 0.38485(12) 0.80817(13) 0.39463(10) 0.0294(4) Uani 1 1 d . . .
H2A H 0.3982 0.8682 0.4103 0.035 Uiso 1 1 calc R . .
H2B H 0.4353 0.7733 0.4209 0.035 Uiso 1 1 calc R . .
C3 C 0.23596(13) 0.84032(14) 0.39032(11) 0.0312(4) Uani 1 1 d . . .
H3A H 0.1890 0.8187 0.4050 0.037 Uiso 1 1 calc R . .
H3B H 0.2535 0.8963 0.4146 0.037 Uiso 1 1 calc R . .
C4 C 0.33629(13) 0.46638(12) 0.17353(11) 0.0299(4) Uani 1 1 d . . .
C5 C 0.41572(13) 0.47622(14) 0.22816(12) 0.0352(4) Uani 1 1 d . . .
H5 H 0.4626 0.4492 0.2209 0.042 Uiso 1 1 calc R . .
C6 C 0.43033(12) 0.52372(13) 0.29307(11) 0.0296(4) Uani 1 1 d . . .
C7 C -0.09518(12) 0.86436(12) 0.18163(10) 0.0269(4) Uani 1 1 d . . .
C8 C -0.09907(13) 0.81564(13) 0.24142(11) 0.0311(4) Uani 1 1 d . . .
H8 H -0.1528 0.8073 0.2458 0.037 Uiso 1 1 calc R . .
C9 C -0.02895(13) 0.77865(12) 0.29493(11) 0.0280(4) Uani 1 1 d . . .
C10 C 0.09747(11) 1.05668(12) 0.19779(10) 0.0258(4) Uani 1 1 d . . .
C11 C 0.06257(13) 1.08844(13) 0.24865(11) 0.0298(4) Uani 1 1 d . . .
H11 H 0.0464 1.1467 0.2450 0.036 Uiso 1 1 calc R . .
C12 C 0.05014(11) 1.03967(12) 0.30424(10) 0.0270(4) Uani 1 1 d . . .
C13 C 0.32322(15) 0.41337(14) 0.10347(13) 0.0399(5) Uani 1 1 d . . .
C14 C 0.2691(2) 0.4658(2) 0.03620(15) 0.0686(9) Uani 1 1 d . . .
H14A H 0.2997 0.5177 0.0324 0.103 Uiso 1 1 calc R . .
H14B H 0.2158 0.4814 0.0423 0.103 Uiso 1 1 calc R . .
H14C H 0.2574 0.4318 -0.0090 0.103 Uiso 1 1 calc R . .
C15 C 0.40561(18) 0.39206(17) 0.09105(15) 0.0494(6) Uani 1 1 d . . .
H15A H 0.4334 0.4450 0.0851 0.074 Uiso 1 1 calc R . .
H15B H 0.3932 0.3572 0.0463 0.074 Uiso 1 1 calc R . .
H15C H 0.4430 0.3604 0.1339 0.074 Uiso 1 1 calc R . .
C16 C 0.2790(2) 0.33203(19) 0.1120(2) 0.0755(10) Uani 1 1 d . . .
H16A H 0.2262 0.3463 0.1198 0.113 Uiso 1 1 calc R . .
H16B H 0.3158 0.2998 0.1547 0.113 Uiso 1 1 calc R . .
H16C H 0.2664 0.2974 0.0670 0.113 Uiso 1 1 calc R . .
C17 C 0.51852(13) 0.52641(16) 0.35385(12) 0.0391(5) Uani 1 1 d . . .
C18 C 0.5193(3) 0.4587(3) 0.4077(2) 0.140(3) Uani 1 1 d . . .
H18A H 0.5102 0.4032 0.3828 0.210 Uiso 1 1 calc R . .
H18B H 0.4743 0.4694 0.4277 0.210 Uiso 1 1 calc R . .
H18C H 0.5741 0.4587 0.4483 0.210 Uiso 1 1 calc R . .
C19 C 0.5328(2) 0.6101(2) 0.3910(3) 0.137(2) Uani 1 1 d . . .
H19A H 0.5321 0.6547 0.3550 0.205 Uiso 1 1 calc R . .
H19B H 0.5878 0.6102 0.4313 0.205 Uiso 1 1 calc R . .
H19C H 0.4881 0.6213 0.4113 0.205 Uiso 1 1 calc R . .
C20 C 0.5876(2) 0.5058(6) 0.3257(2) 0.207(4) Uani 1 1 d . . .
H20A H 0.5773 0.4498 0.3018 0.311 Uiso 1 1 calc R . .
H20B H 0.6416 0.5050 0.3672 0.311 Uiso 1 1 calc R . .
H20C H 0.5896 0.5491 0.2896 0.311 Uiso 1 1 calc R . .
C21 C -0.17598(12) 0.89529(14) 0.12076(11) 0.0303(4) Uani 1 1 d . . .
C22 C -0.20561(15) 0.82204(16) 0.06493(13) 0.0423(5) Uani 1 1 d . . .
H22A H -0.2178 0.7718 0.0898 0.064 Uiso 1 1 calc R . .
H22B H -0.1611 0.8082 0.0450 0.064 Uiso 1 1 calc R . .
H22C H -0.2568 0.8393 0.0243 0.064 Uiso 1 1 calc R . .
C23 C -0.24586(13) 0.91860(16) 0.15104(12) 0.0392(5) Uani 1 1 d . . .
H23A H -0.2591 0.8689 0.1759 0.059 Uiso 1 1 calc R . .
H23B H -0.2965 0.9363 0.1100 0.059 Uiso 1 1 calc R . .
H23C H -0.2266 0.9655 0.1866 0.059 Uiso 1 1 calc R . .
C24 C -0.15700(14) 0.97423(16) 0.08279(13) 0.0408(5) Uani 1 1 d . . .
H24A H -0.1383 1.0207 0.1189 0.061 Uiso 1 1 calc R . .
H24B H -0.2082 0.9917 0.0422 0.061 Uiso 1 1 calc R . .
H24C H -0.1124 0.9609 0.0629 0.061 Uiso 1 1 calc R . .
C25 C -0.03760(14) 0.72546(13) 0.35905(12) 0.0332(4) Uani 1 1 d . . .
C26 C -0.0180(2) 0.78605(17) 0.42534(14) 0.0550(7) Uani 1 1 d . . .
H26A H -0.0594 0.8324 0.4132 0.083 Uiso 1 1 calc R . .
H26B H 0.0388 0.8098 0.4368 0.083 Uiso 1 1 calc R . .
H26C H -0.0207 0.7547 0.4685 0.083 Uiso 1 1 calc R . .
C27 C -0.12665(17) 0.68878(17) 0.34144(16) 0.0497(6) Uani 1 1 d . . .
H27A H -0.1678 0.7354 0.3297 0.075 Uiso 1 1 calc R . .
H27B H -0.1293 0.6573 0.3845 0.075 Uiso 1 1 calc R . .
H27C H -0.1397 0.6502 0.2988 0.075 Uiso 1 1 calc R . .
C28 C 0.02650(17) 0.65273(16) 0.37767(15) 0.0472(6) Uani 1 1 d . . .
H28A H 0.0210 0.6190 0.4186 0.071 Uiso 1 1 calc R . .
H28B H 0.0837 0.6763 0.3923 0.071 Uiso 1 1 calc R . .
H28C H 0.0159 0.6162 0.3340 0.071 Uiso 1 1 calc R . .
C29 C 0.11218(12) 1.11405(12) 0.13888(11) 0.0279(4) Uani 1 1 d . . .
C30 C 0.05271(14) 1.08034(15) 0.06390(11) 0.0369(5) Uani 1 1 d . . .
H30A H 0.0647 1.0199 0.0590 0.055 Uiso 1 1 calc R . .
H30B H 0.0615 1.1128 0.0237 0.055 Uiso 1 1 calc R . .
H30C H -0.0060 1.0868 0.0611 0.055 Uiso 1 1 calc R . .
C31 C 0.09388(16) 1.20826(14) 0.14677(14) 0.0416(5) Uani 1 1 d . . .
H31A H 0.1044 1.2410 0.1075 0.062 Uiso 1 1 calc R . .
H31B H 0.1308 1.2291 0.1953 0.062 Uiso 1 1 calc R . .
H31C H 0.0347 1.2151 0.1426 0.062 Uiso 1 1 calc R . .
C32 C 0.20394(13) 1.10299(15) 0.14238(12) 0.0354(5) Uani 1 1 d . . .
H32A H 0.2152 1.0425 0.1373 0.053 Uiso 1 1 calc R . .
H32B H 0.2425 1.1242 0.1901 0.053 Uiso 1 1 calc R . .
H32C H 0.2125 1.1352 0.1020 0.053 Uiso 1 1 calc R . .
C33 C 0.01389(14) 1.07776(13) 0.35993(12) 0.0351(5) Uani 1 1 d . . .
C34 C 0.0683(2) 1.0461(2) 0.43783(14) 0.0655(8) Uani 1 1 d . . .
H34A H 0.1258 1.0683 0.4508 0.098 Uiso 1 1 calc R . .
H34B H 0.0698 0.9836 0.4381 0.098 Uiso 1 1 calc R . .
H34C H 0.0438 1.0662 0.4741 0.098 Uiso 1 1 calc R . .
C35 C 0.0114(2) 1.17467(15) 0.35884(17) 0.0570(7) Uani 1 1 d . . .
H35A H 0.0689 1.1970 0.3716 0.086 Uiso 1 1 calc R . .
H35B H -0.0131 1.1951 0.3950 0.086 Uiso 1 1 calc R . .
H35C H -0.0233 1.1944 0.3092 0.086 Uiso 1 1 calc R . .
C36 C -0.07517(18) 1.04280(19) 0.3405(2) 0.0644(9) Uani 1 1 d . . .
H36A H -0.0733 0.9804 0.3413 0.097 Uiso 1 1 calc R . .
H36B H -0.1101 1.0624 0.2909 0.097 Uiso 1 1 calc R . .
H36C H -0.0995 1.0631 0.3768 0.097 Uiso 1 1 calc R . .
C37 C 0.31070(12) 0.77800(12) 0.41763(10) 0.0271(4) Uani 1 1 d . . .
C38 C 0.34603(13) 0.77969(14) 0.50249(11) 0.0326(4) Uani 1 1 d . . .
H38A H 0.3876 0.7331 0.5213 0.039 Uiso 1 1 calc R . .
H38B H 0.3752 0.8346 0.5199 0.039 Uiso 1 1 calc R . .
C39 C 0.29968(16) 0.77384(16) 0.60471(12) 0.0407(5) Uani 1 1 d D . .
C40A C 0.2235(4) 0.7502(4) 0.6242(4) 0.0419(11) Uiso 0.442(3) 1 d PD A 1
H40A H 0.2304 0.7725 0.6741 0.050 Uiso 0.442(3) 1 calc PR A 1
H40B H 0.1724 0.7768 0.5882 0.050 Uiso 0.442(3) 1 calc PR A 1
C41A C 0.2122(5) 0.6564(5) 0.6233(5) 0.0640(8) Uiso 0.442(3) 1 d PD A 1
H41A H 0.2620 0.6307 0.6616 0.077 Uiso 0.442(3) 1 calc PR A 1
H41B H 0.2100 0.6342 0.5745 0.077 Uiso 0.442(3) 1 calc PR A 1
C42A C 0.1339(4) 0.6290(4) 0.6371(4) 0.0640(8) Uiso 0.442(3) 1 d PD A 1
H42A H 0.1349 0.6530 0.6849 0.077 Uiso 0.442(3) 1 calc PR A 1
H42B H 0.0838 0.6523 0.5975 0.077 Uiso 0.442(3) 1 calc PR A 1
C43A C 0.1264(5) 0.5360(4) 0.6390(5) 0.0640(8) Uiso 0.442(3) 1 d PD A 1
H43A H 0.0746 0.5211 0.6481 0.096 Uiso 0.442(3) 1 calc PR A 1
H43B H 0.1753 0.5128 0.6787 0.096 Uiso 0.442(3) 1 calc PR A 1
H43C H 0.1243 0.5121 0.5913 0.096 Uiso 0.442(3) 1 calc PR A 1
C40B C 0.2295(5) 0.7805(5) 0.6346(5) 0.0419(11) Uiso 0.370(4) 1 d PD A 2
H40C H 0.1791 0.8045 0.5958 0.050 Uiso 0.370(4) 1 calc PR A 2
H40D H 0.2463 0.8205 0.6771 0.050 Uiso 0.370(4) 1 calc PR A 2
C41B C 0.2064(6) 0.6953(5) 0.6597(5) 0.0640(8) Uiso 0.370(4) 1 d PD A 2
H41C H 0.1638 0.7052 0.6834 0.077 Uiso 0.370(4) 1 calc PR A 2
H41D H 0.2573 0.6713 0.6979 0.077 Uiso 0.370(4) 1 calc PR A 2
C42B C 0.1717(6) 0.6297(5) 0.5985(5) 0.0640(8) Uiso 0.370(4) 1 d PD A 2
H42C H 0.1175 0.6520 0.5636 0.077 Uiso 0.370(4) 1 calc PR A 2
H42D H 0.2113 0.6263 0.5709 0.077 Uiso 0.370(4) 1 calc PR A 2
C43B C 0.1564(7) 0.5415(5) 0.6188(6) 0.0640(8) Uiso 0.370(4) 1 d PD A 2
H43D H 0.1352 0.5066 0.5739 0.096 Uiso 0.370(4) 1 calc PR A 2
H43E H 0.1146 0.5426 0.6435 0.096 Uiso 0.370(4) 1 calc PR A 2
H43F H 0.2094 0.5173 0.6524 0.096 Uiso 0.370(4) 1 calc PR A 2
C40C C 0.2132(9) 0.7744(10) 0.6195(11) 0.0419(11) Uiso 0.188(4) 1 d PD A 3
H40E H 0.2243 0.7909 0.6717 0.050 Uiso 0.188(4) 1 calc PR A 3
H40F H 0.1754 0.8179 0.5874 0.050 Uiso 0.188(4) 1 calc PR A 3
C41C C 0.1695(10) 0.6905(8) 0.6053(10) 0.0640(8) Uiso 0.188(4) 1 d PD A 3
H41E H 0.1417 0.6843 0.5509 0.077 Uiso 0.188(4) 1 calc PR A 3
H41F H 0.1243 0.6922 0.6269 0.077 Uiso 0.188(4) 1 calc PR A 3
C42C C 0.2206(11) 0.6120(9) 0.6334(10) 0.0640(8) Uiso 0.188(4) 1 d PD A 3
H42E H 0.2415 0.5918 0.5943 0.077 Uiso 0.188(4) 1 calc PR A 3
H42F H 0.2706 0.6286 0.6765 0.077 Uiso 0.188(4) 1 calc PR A 3
C43C C 0.1802(12) 0.5395(10) 0.6561(11) 0.0640(8) Uiso 0.188(4) 1 d PD A 3
H43G H 0.2221 0.4946 0.6769 0.096 Uiso 0.188(4) 1 calc PR A 3
H43H H 0.1345 0.5172 0.6129 0.096 Uiso 0.188(4) 1 calc PR A 3
H43I H 0.1569 0.5582 0.6936 0.096 Uiso 0.188(4) 1 calc PR A 3
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'
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
Fe2 Fe1 Fe3 120.69(1) . .
Fe3 Fe1 Fe3 118.62(2) . 2
Fe2 Fe3 Fe3 60.46(1) . 2
Fe3 Fe2 Fe3 59.09(1) . 2
O1 Fe1 O1 77.56(7) 2 .
O1 Fe1 O3 157.30(5) 2 .
O1 Fe1 O3 89.59(5) . .
O1 Fe1 O3 89.59(5) 2 2
O1 Fe1 O3 157.30(5) . 2
O3 Fe1 O3 108.10(8) . 2
O1 Fe1 O2 109.13(5) 2 .
O1 Fe1 O2 88.97(5) . .
O3 Fe1 O2 89.00(5) . .
O3 Fe1 O2 77.54(5) 2 .
O1 Fe1 O2 88.97(5) 2 2
O1 Fe1 O2 109.13(5) . 2
O3 Fe1 O2 77.54(5) . 2
O3 Fe1 O2 89.00(5) 2 2
O2 Fe1 O2 157.08(8) . 2
O4 Fe2 O4 100.66(9) . 2
O4 Fe2 O1 166.51(6) . .
O4 Fe2 O1 91.47(6) 2 .
O4 Fe2 O1 91.47(6) . 2
O4 Fe2 O1 166.51(6) 2 2
O1 Fe2 O1 77.17(7) . 2
O4 Fe2 O5 86.40(6) . 2
O4 Fe2 O5 85.68(6) 2 2
O1 Fe2 O5 100.51(6) . 2
O1 Fe2 O5 89.24(6) 2 2
O4 Fe2 O5 85.68(6) . .
O4 Fe2 O5 86.40(6) 2 .
O1 Fe2 O5 89.24(6) . .
O1 Fe2 O5 100.51(6) 2 .
O5 Fe2 O5 167.58(8) 2 .
O3 Fe3 O2 78.29(5) . 2
O3 Fe3 O9 95.34(6) . .
O2 Fe3 O9 171.71(6) 2 .
O3 Fe3 O8 98.19(5) . .
O2 Fe3 O8 89.77(5) 2 .
O9 Fe3 O8 85.87(5) . .
O3 Fe3 O7 89.43(5) . .
O2 Fe3 O7 99.36(6) 2 .
O9 Fe3 O7 85.76(6) . .
O8 Fe3 O7 169.16(5) . .
O3 Fe3 O6 169.93(6) . .
O2 Fe3 O6 93.78(6) 2 .
O9 Fe3 O6 93.10(6) . .
O8 Fe3 O6 87.89(6) . .
O7 Fe3 O6 85.71(6) . .
C1 O1 Fe1 119.83(11) . .
C1 O1 Fe2 128.79(11) . .
Fe1 O1 Fe2 102.64(6) . .
C2 O2 Fe3 127.83(12) . 2
C2 O2 Fe1 119.33(11) . .
Fe3 O2 Fe1 101.82(6) 2 .
C3 O3 Fe3 128.01(11) . .
C3 O3 Fe1 120.37(11) . .
Fe3 O3 Fe1 102.33(6) . .
C4 O4 Fe2 131.18(13) . .
C6 O5 Fe2 131.35(13) . .
C7 O6 Fe3 127.95(13) . .
C9 O7 Fe3 127.88(13) . .
C10 O8 Fe3 129.53(12) . .
C12 O9 Fe3 129.39(12) . .
C39 O10 C38 115.52(17) . .
O1 C1 C37 112.90(15) . .
O1 C1 H1A 109.0 . .
C37 C1 H1A 109.0 . .
O1 C1 H1B 109.0 . .
C37 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
O2 C2 C37 112.97(15) . .
O2 C2 H2A 109.0 . .
C37 C2 H2A 109.0 . .
O2 C2 H2B 109.0 . .
C37 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
O3 C3 C37 112.20(15) . .
O3 C3 H3A 109.2 . .
C37 C3 H3A 109.2 . .
O3 C3 H3B 109.2 . .
C37 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
O4 C4 C5 123.86(19) . .
O4 C4 C13 114.25(18) . .
C5 C4 C13 121.87(19) . .
C4 C5 C6 123.69(19) . .
C4 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
O5 C6 C5 123.79(18) . .
O5 C6 C17 115.25(18) . .
C5 C6 C17 120.94(18) . .
O6 C7 C8 123.64(18) . .
O6 C7 C21 115.28(16) . .
C8 C7 C21 120.97(17) . .
C9 C8 C7 124.13(18) . .
C9 C8 H8 117.9 . .
C7 C8 H8 117.9 . .
O7 C9 C8 123.91(18) . .
O7 C9 C25 114.47(18) . .
C8 C9 C25 121.55(17) . .
O8 C10 C11 123.78(17) . .
O8 C10 C29 114.56(16) . .
C11 C10 C29 121.65(17) . .
C12 C11 C10 123.82(18) . .
C12 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
O9 C12 C11 124.01(17) . .
O9 C12 C33 114.00(17) . .
C11 C12 C33 121.99(18) . .
C16 C13 C15 110.1(2) . .
C16 C13 C4 106.6(2) . .
C15 C13 C4 113.38(19) . .
C16 C13 C14 111.8(3) . .
C15 C13 C14 106.9(2) . .
C4 C13 C14 108.12(19) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 109.9(4) . .
C19 C17 C20 110.7(4) . .
C18 C17 C20 106.5(4) . .
C19 C17 C6 110.1(2) . .
C18 C17 C6 106.4(2) . .
C20 C17 C6 113.1(2) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C23 107.88(18) . .
C24 C21 C22 110.11(18) . .
C23 C21 C22 109.83(18) . .
C24 C21 C7 110.00(16) . .
C23 C21 C7 112.54(16) . .
C22 C21 C7 106.48(17) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C25 C26 109.8(2) . .
C28 C25 C27 109.39(19) . .
C26 C25 C27 109.1(2) . .
C28 C25 C9 109.58(17) . .
C26 C25 C9 106.15(17) . .
C27 C25 C9 112.77(19) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C29 C10 113.78(17) . .
C31 C29 C30 109.73(18) . .
C10 C29 C30 105.70(15) . .
C31 C29 C32 109.92(17) . .
C10 C29 C32 108.82(16) . .
C30 C29 C32 108.70(17) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36 C33 C35 109.7(2) . .
C36 C33 C12 106.93(17) . .
C35 C33 C12 113.38(18) . .
C36 C33 C34 109.0(2) . .
C35 C33 C34 109.9(2) . .
C12 C33 C34 107.89(19) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C3 108.73(16) . .
C38 C37 C1 108.67(16) . .
C3 C37 C1 111.92(16) . .
C38 C37 C2 104.36(15) . .
C3 C37 C2 111.07(16) . .
C1 C37 C2 111.74(16) . .
O10 C38 C37 109.28(16) . .
O10 C38 H38A 109.8 . .
C37 C38 H38A 109.8 . .
O10 C38 H38B 109.8 . .
C37 C38 H38B 109.8 . .
H38A C38 H38B 108.3 . .
O11 C39 O10 123.6(2) . .
O11 C39 C40B 119.0(4) . .
O10 C39 C40B 116.9(4) . .
O11 C39 C40A 127.1(3) . .
O10 C39 C40A 108.1(3) . .
O11 C39 C40C 130.9(7) . .
O10 C39 C40C 105.3(7) . .
C41A C40A C39 110.9(5) . .
C41A C40A H40A 109.5 . .
C39 C40A H40A 109.5 . .
C41A C40A H40B 109.5 . .
C39 C40A H40B 109.5 . .
H40A C40A H40B 108.0 . .
C40A C41A C42A 113.5(6) . .
C40A C41A H41A 108.9 . .
C42A C41A H41A 108.9 . .
C40A C41A H41B 108.9 . .
C42A C41A H41B 108.9 . .
H41A C41A H41B 107.7 . .
C43A C42A C41A 112.3(6) . .
C43A C42A H42A 109.1 . .
C41A C42A H42A 109.1 . .
C43A C42A H42B 109.1 . .
C41A C42A H42B 109.1 . .
H42A C42A H42B 107.9 . .
C42A C43A H43A 109.5 . .
C42A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C42A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C39 C40B C41B 112.9(6) . .
C39 C40B H40C 109.0 . .
C41B C40B H40C 109.0 . .
C39 C40B H40D 109.0 . .
C41B C40B H40D 109.0 . .
H40C C40B H40D 107.8 . .
C40B C41B C42B 114.9(7) . .
C40B C41B H41C 108.5 . .
C42B C41B H41C 108.5 . .
C40B C41B H41D 108.5 . .
C42B C41B H41D 108.5 . .
H41C C41B H41D 107.5 . .
C43B C42B C41B 118.8(8) . .
C43B C42B H42C 107.6 . .
C41B C42B H42C 107.6 . .
C43B C42B H42D 107.6 . .
C41B C42B H42D 107.6 . .
H42C C42B H42D 107.0 . .
C42B C43B H43D 109.5 . .
C42B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C41C C40C C39 113.1(11) . .
C41C C40C H40E 109.0 . .
C39 C40C H40E 109.0 . .
C41C C40C H40F 109.0 . .
C39 C40C H40F 109.0 . .
H40E C40C H40F 107.8 . .
C40C C41C C42C 118.5(14) . .
C40C C41C H41E 107.7 . .
C42C C41C H41E 107.7 . .
C40C C41C H41F 107.7 . .
C42C C41C H41F 107.7 . .
H41E C41C H41F 107.1 . .
C43C C42C C41C 118.5(14) . .
C43C C42C H42E 107.7 . .
C41C C42C H42E 107.7 . .
C43C C42C H42F 107.7 . .
C41C C42C H42F 107.7 . .
H42E C42C H42F 107.1 . .
C42C C43C H43G 109.5 . .
C42C C43C H43H 109.5 . .
H43G C43C H43H 109.5 . .
C42C C43C H43I 109.5 . .
H43G C43C H43I 109.5 . .
H43H C43C H43I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 3.1021(5) .
Fe1 Fe3 3.0810(3) .
Fe2 Fe3 5.3732(5) .
Fe3 Fe3 5.2990(6) 2
Fe1 O1 1.9826(13) 2
Fe1 O1 1.9826(13) .
Fe1 O3 1.9851(13) .
Fe1 O3 1.9851(13) 2
Fe1 O2 1.9932(13) .
Fe1 O2 1.9932(13) 2
Fe2 O4 1.9893(14) .
Fe2 O4 1.9893(14) 2
Fe2 O1 1.9912(13) .
Fe2 O1 1.9912(13) 2
Fe2 O5 2.0067(13) 2
Fe2 O5 2.0067(13) .
Fe3 O3 1.9700(13) .
Fe3 O2 1.9762(13) 2
Fe3 O9 1.9925(13) .
Fe3 O8 1.9994(13) .
Fe3 O7 2.0076(13) .
Fe3 O6 2.0088(14) .
O1 C1 1.416(2) .
O2 C2 1.417(2) .
O2 Fe3 1.9762(13) 2
O3 C3 1.416(2) .
O4 C4 1.275(2) .
O5 C6 1.261(2) .
O6 C7 1.269(2) .
O7 C9 1.274(2) .
O8 C10 1.270(2) .
O9 C12 1.275(2) .
O10 C39 1.351(3) .
O10 C38 1.439(2) .
O11 C39 1.185(3) .
C1 C37 1.541(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C37 1.542(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C37 1.537(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.394(3) .
C4 C13 1.533(3) .
C5 C6 1.401(3) .
C5 H5 0.9500 .
C6 C17 1.540(3) .
C7 C8 1.402(3) .
C7 C21 1.534(3) .
C8 C9 1.396(3) .
C8 H8 0.9500 .
C9 C25 1.538(3) .
C10 C11 1.399(3) .
C10 C29 1.534(3) .
C11 C12 1.390(3) .
C11 H11 0.9500 .
C12 C33 1.530(3) .
C13 C16 1.516(4) .
C13 C15 1.530(3) .
C13 C14 1.537(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.474(4) .
C17 C18 1.481(4) .
C17 C20 1.484(4) .
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 .
C21 C24 1.528(3) .
C21 C23 1.533(3) .
C21 C22 1.533(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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 C28 1.527(3) .
C25 C26 1.532(3) .
C25 C27 1.534(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.528(3) .
C29 C30 1.536(3) .
C29 C32 1.538(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C36 1.521(3) .
C33 C35 1.521(3) .
C33 C34 1.542(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.531(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40B 1.492(7) .
C39 C40A 1.508(6) .
C39 C40C 1.584(12) .
C40A C41A 1.483(8) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C42A 1.501(8) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.465(8) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C40B C41B 1.518(9) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B C42B 1.519(9) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.484(10) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C40C C41C 1.487(13) .
C40C H40E 0.9900 .
C40C H40F 0.9900 .
C41C C42C 1.491(13) .
C41C H41E 0.9900 .
C41C H41F 0.9900 .
C42C C43C 1.470(13) .
C42C H42E 0.9900 .
C42C H42F 0.9900 .
C43C H43G 0.9800 .
C43C H43H 0.9800 .
C43C H43I 0.9800 .
