#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:45:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331970
loop_
_publ_author_name
'Raptopoulou, Catherine P.'
'Boudalis, Athanassios K.'
'Sanakis, Yiannis'
'Psycharis, Vassilis'
'Clemente-Juan, Juan Modesto'
'Fardis, Michael'
'Diamantopoulos, George'
'Papavassiliou, George'
_publ_section_title
;
 Hexanuclear Iron(III) Salicylaldoximato Complexes Presenting the
 [Fe6(μ3-O)2(μ2-OR)2]12+Core: Syntheses, Crystal Structures, and
 Spectroscopic and Magnetic Characterization
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2317
_journal_page_last               2326
_journal_paper_doi               10.1021/ic051945q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C100 H88 Fe6 N10 O28'
_chemical_formula_weight         2212.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.79(2)
_cell_angle_beta                 96.72(2)
_cell_angle_gamma                116.69(2)
_cell_formula_units_Z            1
_cell_length_a                   13.210(8)
_cell_length_b                   13.87(1)
_cell_length_c                   17.04(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     2578(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.774
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       θ/2θ
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5494
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1236P)²+10.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                3922
_reflns_number_total             5212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051945qsup1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2578.17(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.39638(10) 0.54884(11) 0.20671(8) 0.0420(4) Uani 1 1 d .
Fe2 Fe 0.55443(11) 0.82447(11) 0.22443(8) 0.0472(4) Uani 1 1 d .
Fe3 Fe 0.48437(10) 0.61188(10) 0.04699(7) 0.0377(4) Uani 1 1 d .
O1 O 0.5054(5) 0.4836(5) 0.0680(3) 0.0405(14) Uani 1 1 d .
O2 O 0.3324(5) 0.4266(5) 0.2484(4) 0.0508(16) Uani 1 1 d .
N1 N 0.4608(6) 0.4497(6) 0.1324(4) 0.0403(18) Uani 1 1 d .
O11 O 0.3284(6) 0.6344(6) 0.2759(4) 0.0624(18) Uani 1 1 d .
O12 O 0.4235(7) 0.8141(7) 0.2770(4) 0.0628(19) Uani 1 1 d .
O21 O 0.5445(6) 0.6258(6) 0.3065(4) 0.0549(17) Uani 1 1 d .
O22 O 0.6365(6) 0.8145(6) 0.3271(4) 0.0582(18) Uani 1 1 d .
O31 O 0.2487(5) 0.4717(6) 0.1109(4) 0.0586(18) Uani 1 1 d .
O32 O 0.3084(5) 0.5111(5) 0.0001(4) 0.0504(16) Uani 1 1 d .
O41 O 0.4800(6) 0.8596(6) 0.1354(4) 0.0600(18) Uani 1 1 d .
O42 O 0.4566(6) 0.7276(6) 0.0134(4) 0.0556(17) Uani 1 1 d .
O51 O 0.6991(6) 0.8649(6) 0.1860(4) 0.0629(19) Uani 1 1 d .
O52 O 0.6588(5) 0.7195(6) 0.0669(4) 0.0519(17) Uani 1 1 d .
O61 O 0.6384(7) 0.9992(6) 0.2904(5) 0.072(2) Uani 1 1 d .
O71 O 0.4811(5) 0.6655(5) 0.1606(3) 0.0395(14) Uani 1 1 d .
C1 C 0.4708(8) 0.3686(8) 0.1460(6) 0.046(2) Uani 1 1 d .
H1 H 0.5060 0.3364 0.1117 0.024(19) Uiso 1 1 calc R
C2 C 0.4324(8) 0.3208(8) 0.2107(6) 0.051(2) Uani 1 1 d .
C3 C 0.4620(10) 0.2440(10) 0.2247(7) 0.070(3) Uani 1 1 d .
H3 H 0.5089 0.2261 0.1939 0.086(18) Uiso 1 1 calc R
C4 C 0.4262(12) 0.1903(10) 0.2825(8) 0.083(4) Uani 1 1 d .
H4 H 0.4455 0.1358 0.2893 0.086(18) Uiso 1 1 calc R
C5 C 0.3597(10) 0.2230(10) 0.3297(7) 0.069(3) Uani 1 1 d .
H5 H 0.3356 0.1909 0.3701 0.086(18) Uiso 1 1 calc R
C6 C 0.3294(9) 0.3003(9) 0.3180(6) 0.061(3) Uani 1 1 d .
H6 H 0.2846 0.3195 0.3505 0.086(18) Uiso 1 1 calc R
C7 C 0.3637(8) 0.3528(8) 0.2583(6) 0.046(2) Uani 1 1 d .
C11 C 0.3450(9) 0.7349(11) 0.2913(6) 0.053(3) Uani 1 1 d .
C12 C 0.2580(9) 0.7634(10) 0.3290(6) 0.059(3) Uani 1 1 d .
C13 C 0.2622(11) 0.8654(12) 0.3372(8) 0.085(4) Uani 1 1 d .
H13 H 0.3220 0.9199 0.3227 0.103(19) Uiso 1 1 calc R
C14 C 0.1801(15) 0.8909(15) 0.3664(10) 0.119(6) Uani 1 1 d .
H14 H 0.1806 0.9590 0.3693 0.103(19) Uiso 1 1 calc R
C15 C 0.0954(13) 0.8066(17) 0.3913(9) 0.108(5) Uani 1 1 d .
H15 H 0.0400 0.8215 0.4126 0.103(19) Uiso 1 1 calc R
C16 C 0.0911(11) 0.7062(13) 0.3858(8) 0.089(4) Uani 1 1 d .
H16 H 0.0343 0.6533 0.4032 0.103(19) Uiso 1 1 calc R
C17 C 0.1726(10) 0.6831(11) 0.3538(7) 0.073(3) Uani 1 1 d .
H17 H 0.1702 0.6136 0.3489 0.103(19) Uiso 1 1 calc R
C21 C 0.6264(9) 0.7298(9) 0.3440(6) 0.049(2) Uani 1 1 d .
C22 C 0.7217(8) 0.7499(9) 0.4159(6) 0.051(3) Uani 1 1 d .
C23 C 0.7281(10) 0.6603(10) 0.4318(7) 0.062(3) Uani 1 1 d .
H23 H 0.6712 0.5839 0.3988 0.047(11) Uiso 1 1 calc R
C24 C 0.8170(11) 0.6829(12) 0.4953(8) 0.075(3) Uani 1 1 d .
H24 H 0.8215 0.6219 0.5049 0.047(11) Uiso 1 1 calc R
C25 C 0.8996(10) 0.7940(13) 0.5451(7) 0.074(3) Uani 1 1 d .
H25 H 0.9600 0.8082 0.5886 0.047(11) Uiso 1 1 calc R
C26 C 0.8953(10) 0.8847(11) 0.5324(7) 0.072(3) Uani 1 1 d .
H26 H 0.9505 0.9608 0.5673 0.047(11) Uiso 1 1 calc R
C27 C 0.8060(9) 0.8601(10) 0.4657(7) 0.063(3) Uani 1 1 d .
H27 H 0.8035 0.9213 0.4547 0.047(11) Uiso 1 1 calc R
C31 C 0.2301(8) 0.4710(8) 0.0367(7) 0.052(3) Uani 1 1 d .
C32 C 0.1038(9) 0.4137(10) -0.0113(7) 0.067(3) Uani 1 1 d .
C33 C 0.0159(11) 0.3438(18) 0.0119(11) 0.161(9) Uani 1 1 d .
H33 H 0.0336 0.3332 0.0622 0.15(3) Uiso 1 1 calc R
C34 C -0.0997(12) 0.286(2) -0.0341(13) 0.178(11) Uani 1 1 d .
H34 H -0.1572 0.2341 -0.0168 0.15(3) Uiso 1 1 calc R
C35 C -0.1293(12) 0.3036(18) -0.1005(12) 0.139(7) Uani 1 1 d .
H35 H -0.2073 0.2604 -0.1337 0.15(3) Uiso 1 1 calc R
C36 C -0.0448(16) 0.387(2) -0.1231(11) 0.197(12) Uani 1 1 d .
H36 H -0.0666 0.4060 -0.1681 0.15(3) Uiso 1 1 calc R
C37 C 0.0738(13) 0.4428(18) -0.0774(10) 0.144(7) Uani 1 1 d .
H37 H 0.1317 0.4990 -0.0918 0.15(3) Uiso 1 1 calc R
C41 C 0.4453(7) 0.8125(8) 0.0563(7) 0.046(2) Uani 1 1 d .
C42 C 0.3842(7) 0.8539(8) 0.0071(6) 0.044(2) Uani 1 1 d .
C43 C 0.3796(9) 0.9520(9) 0.0489(7) 0.059(3) Uani 1 1 d .
H43 H 0.4126 0.9906 0.1073 0.059(13) Uiso 1 1 calc R
C44 C 0.3251(10) 0.9912(10) 0.0022(11) 0.079(4) Uani 1 1 d .
H44 H 0.3197 1.0560 0.0293 0.059(13) Uiso 1 1 calc R
C45 C 0.2780(11) 0.9342(14) -0.0857(12) 0.093(5) Uani 1 1 d .
H45 H 0.2428 0.9618 -0.1172 0.059(13) Uiso 1 1 calc R
C46 C 0.2838(10) 0.8400(13) -0.1245(9) 0.080(4) Uani 1 1 d .
H46 H 0.2517 0.8022 -0.1830 0.059(13) Uiso 1 1 calc R
C47 C 0.3356(8) 0.7978(10) -0.0802(7) 0.059(3) Uani 1 1 d .
H47 H 0.3384 0.7319 -0.1084 0.059(13) Uiso 1 1 calc R
C51 C 0.7268(8) 0.8137(9) 0.1261(7) 0.052(3) Uani 1 1 d .
C52 C 0.8534(9) 0.8782(10) 0.1277(8) 0.073(3) Uani 1 1 d .
C53 C 0.9347(11) 0.9636(14) 0.2016(11) 0.123(6) Uani 1 1 d .
H53 H 0.9106 0.9840 0.2495 0.25(5) Uiso 1 1 calc R
C54 C 1.0549(15) 1.021(2) 0.2048(16) 0.179(10) Uani 1 1 d .
H54 H 1.1115 1.0713 0.2565 0.25(5) Uiso 1 1 calc R
C55 C 1.0867(19) 1.002(2) 0.1359(19) 0.191(12) Uani 1 1 d .
H55 H 1.1647 1.0472 0.1368 0.25(5) Uiso 1 1 calc R
C56 C 1.0091(17) 0.9200(19) 0.0643(17) 0.206(13) Uani 1 1 d .
H56 H 1.0351 0.9034 0.0167 0.25(5) Uiso 1 1 calc R
C57 C 0.8871(12) 0.8562(12) 0.0576(11) 0.114(5) Uani 1 1 d .
H57 H 0.8328 0.8009 0.0061 0.25(5) Uiso 1 1 calc R
N61 N 0.6250(12) 1.0321(9) 0.4285(7) 0.108(4) Uani 1 1 d .
H61A H 0.5855 0.9821 0.4535 0.113 Uiso 1 1 d .
H61B H 0.6200 1.1167 0.4817 0.261 Uiso 1 1 d .
C61 C 0.6588(12) 1.0650(12) 0.3620(11) 0.099(4) Uani 1 1 d .
C62 C 0.7268(17) 1.1959(13) 0.3812(10) 0.132(6) Uani 1 1 d .
H62A H 0.7483 1.2371 0.4413 0.21(5) Uiso 1 1 calc R
H62B H 0.6780 1.2169 0.3520 0.21(5) Uiso 1 1 calc R
H62C H 0.7968 1.2156 0.3624 0.21(5) Uiso 1 1 calc R
NS1 N 0.5039(10) 0.1858(10) 0.5135(7) 0.096(3) Uiso 1 1 d .
CS1 C 0.5468(10) 0.2807(11) 0.5216(8) 0.075(3) Uiso 1 1 d .
CS2 C 0.5956(13) 0.4026(13) 0.5348(9) 0.102(4) Uiso 1 1 d .
NS2 N 0.2159(15) 0.5303(16) 0.7418(11) 0.163(6) Uiso 1 1 d .
CS3 C 0.2179(14) 0.4568(15) 0.7624(11) 0.117(5) Uiso 1 1 d .
CS4 C 0.209(2) 0.3579(19) 0.7817(14) 0.168(8) Uiso 1 1 d .
NS3 N 0.040(3) 0.385(3) 0.363(2) 0.274(13) Uiso 1 1 d .
CS5 C 0.034(3) 0.340(3) 0.288(2) 0.216(12) Uiso 1 1 d .
CS6 C 0.045(2) 0.318(2) 0.210(2) 0.210(11) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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_3
O2 Fe1 O71 170.3(2) .
O2 Fe1 O31 92.0(3) .
O71 Fe1 O31 92.2(3) .
O2 Fe1 O11 92.1(3) .
O71 Fe1 O11 96.8(3) .
O31 Fe1 O11 88.1(3) .
O2 Fe1 O21 86.7(3) .
O71 Fe1 O21 89.2(3) .
O31 Fe1 O21 178.5(3) .
O11 Fe1 O21 91.1(3) .
O2 Fe1 N1 85.4(3) .
O71 Fe1 N1 85.8(3) .
O31 Fe1 N1 90.3(3) .
O11 Fe1 N1 177.0(3) .
O21 Fe1 N1 90.4(3) .
O71 Fe2 O51 94.6(3) .
O71 Fe2 O41 94.5(3) .
O51 Fe2 O41 92.9(3) .
O71 Fe2 O12 95.8(3) .
O51 Fe2 O12 169.6(3) .
O41 Fe2 O12 87.1(3) .
O71 Fe2 O22 94.4(3) .
O51 Fe2 O22 88.6(3) .
O41 Fe2 O22 170.8(3) .
O12 Fe2 O22 89.8(3) .
O71 Fe2 O61 177.6(3) .
O51 Fe2 O61 83.2(3) .
O41 Fe2 O61 84.5(3) .
O12 Fe2 O61 86.4(3) .
O22 Fe2 O61 86.6(3) .
O71 Fe3 O42 96.0(2) .
O71 Fe3 O32 94.8(2) .
O42 Fe3 O32 83.5(3) .
O71 Fe3 O52 96.7(3) .
O42 Fe3 O52 87.3(3) .
O32 Fe3 O52 165.9(3) .
O71 Fe3 O1 89.5(2) .
O42 Fe3 O1 174.0(2) .
O32 Fe3 O1 93.6(3) .
O52 Fe3 O1 94.6(2) .
O71 Fe3 O1 163.1(2) 2_665
O42 Fe3 O1 100.9(2) 2_665
O32 Fe3 O1 86.6(2) 2_665
O52 Fe3 O1 84.7(2) 2_665
O1 Fe3 O1 73.7(3) 2_665
N1 O1 Fe3 115.5(4) .
N1 O1 Fe3 131.2(5) 2_665
Fe3 O1 Fe3 106.3(3) 2_665
C7 O2 Fe1 133.0(5) .
C1 N1 O1 116.9(7) .
C1 N1 Fe1 125.5(6) .
O1 N1 Fe1 117.4(5) .
C11 O11 Fe1 131.6(6) .
C11 O12 Fe2 132.8(7) .
C21 O21 Fe1 132.2(7) .
C21 O22 Fe2 131.2(6) .
C31 O31 Fe1 132.9(6) .
C31 O32 Fe3 130.4(6) .
C41 O41 Fe2 131.8(6) .
C41 O42 Fe3 131.6(6) .
C51 O51 Fe2 134.9(6) .
C51 O52 Fe3 128.5(6) .
C61 O61 Fe2 138.1(9) .
Fe2 O71 Fe3 121.1(3) .
Fe2 O71 Fe1 122.0(3) .
Fe3 O71 Fe1 116.9(3) .
N1 C1 C2 126.2(9) .
C3 C2 C7 119.6(9) .
C3 C2 C1 119.3(9) .
C7 C2 C1 121.1(9) .
C2 C3 C4 123.8(11) .
C3 C4 C5 116.3(11) .
C6 C5 C4 121.6(10) .
C5 C6 C7 122.1(10) .
O2 C7 C6 120.4(9) .
O2 C7 C2 122.9(8) .
C6 C7 C2 116.6(9) .
O12 C11 O11 126.8(9) .
O12 C11 C12 115.3(10) .
O11 C11 C12 117.8(10) .
C13 C12 C17 119.9(10) .
C13 C12 C11 120.6(11) .
C17 C12 C11 119.4(10) .
C12 C13 C14 122.0(14) .
C13 C14 C15 115.9(14) .
C16 C15 C14 123.2(12) .
C15 C16 C17 118.9(13) .
C16 C17 C12 120.1(12) .
O22 C21 O21 126.6(9) .
O22 C21 C22 118.1(9) .
O21 C21 C22 115.3(10) .
C27 C22 C23 118.1(10) .
C27 C22 C21 119.3(10) .
C23 C22 C21 122.6(9) .
C24 C23 C22 120.3(11) .
C23 C24 C25 120.5(11) .
C26 C25 C24 121.0(11) .
C25 C26 C27 117.7(11) .
C22 C27 C26 122.3(11) .
O31 C31 O32 125.5(8) .
O31 C31 C32 115.6(9) .
O32 C31 C32 118.8(10) .
C33 C32 C37 116.7(12) .
C33 C32 C31 123.3(11) .
C37 C32 C31 119.7(12) .
C32 C33 C34 123.5(15) .
C35 C34 C33 120.6(16) .
C34 C35 C36 119.6(15) .
C35 C36 C37 119.2(18) .
C32 C37 C36 119.3(17) .
O41 C41 O42 124.4(9) .
O41 C41 C42 118.9(8) .
O42 C41 C42 116.7(9) .
C43 C42 C47 120.0(9) .
C43 C42 C41 119.2(9) .
C47 C42 C41 120.8(9) .
C44 C43 C42 118.6(11) .
C43 C44 C45 120.3(11) .
C46 C45 C44 119.9(12) .
C45 C46 C47 121.4(13) .
C46 C47 C42 119.7(11) .
O52 C51 O51 126.4(8) .
O52 C51 C52 119.0(10) .
O51 C51 C52 114.6(10) .
C57 C52 C53 119.8(12) .
C57 C52 C51 120.7(12) .
C53 C52 C51 119.5(12) .
C52 C53 C54 119.8(17) .
C55 C54 C53 120(2) .
C54 C55 C56 120(2) .
C55 C56 C57 122(2) .
C52 C57 C56 117.5(16) .
O61 C61 N61 125.6(12) .
O61 C61 C62 118.3(15) .
N61 C61 C62 116.1(14) .
NS1 CS1 CS2 176.1(14) .
NS2 CS3 CS4 174(2) .
NS3 CS5 CS6 166(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.897(6) .
Fe1 O71 1.938(6) .
Fe1 O31 2.011(6) .
Fe1 O11 2.012(7) .
Fe1 O21 2.054(7) .
Fe1 N1 2.140(7) .
Fe2 O71 1.874(6) .
Fe2 O51 1.982(7) .
Fe2 O41 1.997(7) .
Fe2 O12 2.006(7) .
Fe2 O22 2.019(7) .
Fe2 O61 2.044(7) .
Fe3 O71 1.889(5) .
Fe3 O42 2.005(6) .
Fe3 O32 2.009(6) .
Fe3 O52 2.026(6) .
Fe3 O1 2.034(6) .
Fe3 O1 2.104(5) 2_665
O1 N1 1.397(9) .
O1 Fe3 2.104(5) 2_665
O2 C7 1.307(11) .
N1 C1 1.267(11) .
O11 C11 1.254(12) .
O12 C11 1.233(12) .
O21 C21 1.263(11) .
O22 C21 1.239(11) .
O31 C31 1.256(11) .
O32 C31 1.261(11) .
O41 C41 1.249(11) .
O42 C41 1.288(11) .
O51 C51 1.266(12) .
O52 C51 1.245(12) .
O61 C61 1.221(17) .
C1 C2 1.461(13) .
C2 C3 1.355(13) .
C2 C7 1.420(13) .
C3 C4 1.394(15) .
C4 C5 1.395(16) .
C5 C6 1.354(14) .
C6 C7 1.410(13) .
C11 C12 1.528(14) .
C12 C13 1.358(15) .
C12 C17 1.390(15) .
C13 C14 1.387(16) .
C14 C15 1.42(2) .
C15 C16 1.344(19) .
C16 C17 1.382(16) .
C21 C22 1.516(14) .
C22 C27 1.357(14) .
C22 C23 1.379(13) .
C23 C24 1.355(14) .
C24 C25 1.359(16) .
C25 C26 1.358(16) .
C26 C27 1.383(15) .
C31 C32 1.490(14) .
C32 C33 1.322(17) .
C32 C37 1.369(19) .
C33 C34 1.366(19) .
C34 C35 1.27(2) .
C35 C36 1.38(3) .
C36 C37 1.40(2) .
C41 C42 1.484(13) .
C42 C43 1.385(13) .
C42 C47 1.390(13) .
C43 C44 1.379(15) .
C44 C45 1.397(19) .
C45 C46 1.335(18) .
C46 C47 1.362(15) .
C51 C52 1.494(14) .
C52 C57 1.329(17) .
C52 C53 1.367(18) .
C53 C54 1.41(2) .
C54 C55 1.29(3) .
C55 C56 1.32(3) .
C56 C57 1.42(2) .
N61 C61 1.381(18) .
C61 C62 1.534(19) .
NS1 CS1 1.134(13) .
CS1 CS2 1.451(17) .
NS2 CS3 1.175(19) .
CS3 CS4 1.45(2) .
NS3 CS5 1.23(4) .
CS5 CS6 1.33(4) .
