#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/10/4001079.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_4001079
loop_
_publ_author_name
'Tahir, Asif Ali'
'Wijayantha, K. G. Upul'
'Saremi-Yarahmadi, Sina'
'Mazhar, Muhammad'
'McKee, Vickie'
_publ_section_title
;
 Nanostructured α-Fe2O3Thin Films for Photoelectrochemical Hydrogen
 Generation
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3763
_journal_paper_doi               10.1021/cm803510v
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C101 H90 Fe6 O28'
_chemical_formula_weight         2086.83
_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                90.891(2)
_cell_angle_beta                 106.262(1)
_cell_angle_gamma                112.270(1)
_cell_formula_units_Z            1
_cell_length_a                   14.0386(13)
_cell_length_b                   14.1668(13)
_cell_length_c                   16.2804(15)
_cell_measurement_reflns_used    7968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.18
_cell_volume                     2849.4(5)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; ?

;
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0438
_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)+(0.0795P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                7898
_reflns_number_total             10033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm803510v_si_001.cif
_cod_data_source_block           asif1sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001079
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 0.29880(3) 0.75220(3) 0.14483(2) 0.02077(11) Uani 1 1 d .
Fe2 Fe 0.18711(3) 0.54443(3) 0.03088(2) 0.02053(11) Uani 1 1 d .
Fe3 Fe 0.03607(3) 0.67462(3) 0.07908(2) 0.02124(11) Uani 1 1 d .
O1 O 0.16062(13) 0.65690(13) 0.07370(11) 0.0213(4) Uani 1 1 d .
O2 O -0.05360(13) 0.52374(13) 0.06174(11) 0.0223(4) Uani 1 1 d .
H2A H -0.0057 0.4890 0.0568 0.027 Uiso 0.50 1 calc PR
H2B H -0.0710 0.5078 0.1161 0.027 Uiso 0.50 1 calc PR
C1 C 0.3908(3) 0.4910(2) 0.1903(2) 0.0465(9) Uani 1 1 d .
H1A H 0.3222 0.4500 0.2005 0.070 Uiso 1 1 calc R
H1B H 0.4507 0.4850 0.2352 0.070 Uiso 1 1 calc R
H1C H 0.3896 0.4656 0.1335 0.070 Uiso 1 1 calc R
C2 C 0.4056(2) 0.6014(2) 0.19274(19) 0.0313(6) Uani 1 1 d .
O3 O 0.33260(13) 0.62174(13) 0.13622(12) 0.0238(4) Uani 1 1 d .
C3 C 0.4938(2) 0.6758(2) 0.2521(2) 0.0395(7) Uani 1 1 d .
H3 H 0.5426 0.6540 0.2918 0.047 Uiso 1 1 calc R
C4 C 0.5172(2) 0.7816(2) 0.25837(19) 0.0337(7) Uani 1 1 d .
O4 O 0.45336(14) 0.82067(14) 0.21798(12) 0.0273(4) Uani 1 1 d .
C5 C 0.6256(3) 0.8544(3) 0.3156(2) 0.0538(10) Uani 1 1 d .
H5A H 0.6600 0.9072 0.2828 0.081 Uiso 1 1 calc R
H5B H 0.6712 0.8164 0.3368 0.081 Uiso 1 1 calc R
H5C H 0.6167 0.8873 0.3647 0.081 Uiso 1 1 calc R
O11 O 0.34287(14) 0.79009(13) 0.03738(11) 0.0244(4) Uani 1 1 d .
O12 O 0.25904(14) 0.63758(13) -0.04691(12) 0.0249(4) Uani 1 1 d .
C10 C 0.31002(19) 0.7345(2) -0.03371(17) 0.0237(6) Uani 1 1 d .
C11 C 0.3357(2) 0.7876(2) -0.10834(18) 0.0274(6) Uani 1 1 d .
C12 C 0.3023(3) 0.7333(3) -0.1892(2) 0.0598(11) Uani 1 1 d .
H12 H 0.2608 0.6611 -0.1990 0.072 Uiso 1 1 calc R
C13 C 0.3298(4) 0.7846(4) -0.2562(3) 0.0819(15) Uani 1 1 d .
H13 H 0.3070 0.7469 -0.3118 0.098 Uiso 1 1 calc R
C14 C 0.3894(3) 0.8892(3) -0.2438(2) 0.0539(9) Uani 1 1 d .
H14 H 0.4072 0.9236 -0.2904 0.065 Uiso 1 1 calc R
C15 C 0.4224(3) 0.9425(3) -0.1640(2) 0.0511(9) Uani 1 1 d .
H15 H 0.4646 1.0146 -0.1544 0.061 Uiso 1 1 calc R
C16 C 0.3948(3) 0.8921(2) -0.0962(2) 0.0423(8) Uani 1 1 d .
H16 H 0.4170 0.9303 -0.0408 0.051 Uiso 1 1 calc R
O21 O 0.28043(14) 0.88368(14) 0.15199(12) 0.0285(4) Uani 1 1 d .
O22 O 0.10089(14) 0.83000(13) 0.09595(13) 0.0314(5) Uani 1 1 d .
C20 C 0.1954(2) 0.8998(2) 0.12373(17) 0.0248(6) Uani 1 1 d .
C21 C 0.2056(2) 1.0083(2) 0.12368(18) 0.0285(6) Uani 1 1 d .
C22 C 0.3071(2) 1.0891(2) 0.1523(2) 0.0400(7) Uani 1 1 d .
H22 H 0.3708 1.0759 0.1712 0.048 Uiso 1 1 calc R
C23 C 0.3135(3) 1.1897(2) 0.1526(2) 0.0525(9) Uani 1 1 d .
H23 H 0.3823 1.2457 0.1710 0.063 Uiso 1 1 calc R
C24 C 0.2223(3) 1.2088(2) 0.1268(2) 0.0492(9) Uani 1 1 d .
H24 H 0.2282 1.2779 0.1291 0.059 Uiso 1 1 calc R
C25 C 0.1219(3) 1.1295(2) 0.0975(2) 0.0451(8) Uani 1 1 d .
H25 H 0.0587 1.1433 0.0782 0.054 Uiso 1 1 calc R
C26 C 0.1142(2) 1.0287(2) 0.0966(2) 0.0379(7) Uani 1 1 d .
H26 H 0.0450 0.9733 0.0771 0.045 Uiso 1 1 calc R
O31 O 0.25697(14) 0.71632(15) 0.25295(12) 0.0290(4) Uani 1 1 d .
O32 O 0.07752(14) 0.67469(15) 0.20852(12) 0.0316(4) Uani 1 1 d .
C30 C 0.1647(2) 0.6848(2) 0.26444(18) 0.0279(6) Uani 1 1 d .
C31 C 0.1603(2) 0.6599(2) 0.35243(19) 0.0343(7) Uani 1 1 d .
C32 C 0.2516(3) 0.6661(3) 0.4160(2) 0.0442(8) Uani 1 1 d .
H32 H 0.3184 0.6855 0.4040 0.053 Uiso 1 1 calc R
C33 C 0.2464(4) 0.6441(3) 0.4980(2) 0.0629(11) Uani 1 1 d .
H33 H 0.3096 0.6479 0.5416 0.075 Uiso 1 1 calc R
C34 C 0.1513(4) 0.6171(3) 0.5165(3) 0.0701(13) Uani 1 1 d .
H34 H 0.1483 0.6024 0.5727 0.084 Uiso 1 1 calc R
C35 C 0.0590(3) 0.6112(3) 0.4528(3) 0.0666(12) Uani 1 1 d .
H35 H -0.0071 0.5930 0.4659 0.080 Uiso 1 1 calc R
C36 C 0.0621(3) 0.6314(3) 0.3709(2) 0.0491(9) Uani 1 1 d .
H36 H -0.0017 0.6261 0.3274 0.059 Uiso 1 1 calc R
O41 O -0.10041(14) 0.69346(14) 0.08288(13) 0.0307(4) Uani 1 1 d .
O42 O -0.24472(14) 0.55683(14) 0.00099(13) 0.0296(4) Uani 1 1 d .
C40 C -0.2000(2) 0.6450(2) 0.04576(18) 0.0272(6) Uani 1 1 d .
C41 C -0.2725(2) 0.6966(2) 0.05474(19) 0.0286(6) Uani 1 1 d .
C42 C -0.2281(2) 0.8003(2) 0.0887(2) 0.0396(7) Uani 1 1 d .
H42 H -0.1518 0.8378 0.1081 0.048 Uiso 1 1 calc R
C43 C -0.2959(3) 0.8482(3) 0.0939(2) 0.0518(9) Uani 1 1 d .
H43 H -0.2657 0.9191 0.1164 0.062 Uiso 1 1 calc R
C44 C -0.4066(3) 0.7945(3) 0.0668(2) 0.0489(9) Uani 1 1 d .
H44 H -0.4523 0.8285 0.0706 0.059 Uiso 1 1 calc R
C45 C -0.4512(2) 0.6910(3) 0.0342(2) 0.0451(8) Uani 1 1 d .
H45 H -0.5274 0.6537 0.0162 0.054 Uiso 1 1 calc R
C46 C -0.3846(2) 0.6420(2) 0.0276(2) 0.0359(7) Uani 1 1 d .
H46 H -0.4152 0.5712 0.0047 0.043 Uiso 1 1 calc R
O51 O -0.00563(15) 0.68852(14) -0.04853(12) 0.0287(4) Uani 1 1 d .
O52 O -0.13566(15) 0.53997(14) -0.12083(12) 0.0308(4) Uani 1 1 d .
C50 C -0.0624(2) 0.6282(2) -0.11651(17) 0.0239(6) Uani 1 1 d .
C51 C -0.0419(2) 0.6612(2) -0.19861(19) 0.0330(7) Uani 1 1 d .
C52 C -0.1035(3) 0.5983(3) -0.2769(2) 0.0461(8) Uani 1 1 d .
H52 H -0.1610 0.5345 -0.2784 0.055 Uiso 1 1 calc R
C53 C -0.0821(4) 0.6273(3) -0.3521(2) 0.0670(12) Uani 1 1 d .
H53 H -0.1247 0.5837 -0.4053 0.080 Uiso 1 1 calc R
C54 C 0.0001(4) 0.7188(4) -0.3505(3) 0.0762(13) Uani 1 1 d .
H54 H 0.0143 0.7392 -0.4027 0.091 Uiso 1 1 calc R
C55 C 0.0632(4) 0.7822(3) -0.2725(3) 0.0726(13) Uani 1 1 d .
H55 H 0.1209 0.8455 -0.2714 0.087 Uiso 1 1 calc R
C56 C 0.0423(3) 0.7535(3) -0.1975(2) 0.0478(8) Uani 1 1 d .
H56 H 0.0856 0.7969 -0.1443 0.057 Uiso 1 1 calc R
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
_geom_angle_publ_flag
O1 Fe1 O21 103.74(7) . . ?
O1 Fe1 O4 165.20(7) . . ?
O21 Fe1 O4 91.04(7) . . ?
O1 Fe1 O31 91.39(7) . . ?
O21 Fe1 O31 91.85(8) . . ?
O4 Fe1 O31 88.97(7) . . ?
O1 Fe1 O11 89.48(7) . . ?
O21 Fe1 O11 87.78(8) . . ?
O4 Fe1 O11 90.23(7) . . ?
O31 Fe1 O11 179.12(8) . . ?
O1 Fe1 O3 80.41(7) . . ?
O21 Fe1 O3 174.57(7) . . ?
O4 Fe1 O3 84.79(7) . . ?
O31 Fe1 O3 91.54(7) . . ?
O11 Fe1 O3 88.77(7) . . ?
O2 Fe2 O1 99.92(7) 2_565 . ?
O2 Fe2 O42 90.64(7) 2_565 2_565 ?
O1 Fe2 O42 169.00(7) . 2_565 ?
O2 Fe2 O52 95.24(7) 2_565 2_565 ?
O1 Fe2 O52 91.14(8) . 2_565 ?
O42 Fe2 O52 90.96(8) 2_565 2_565 ?
O2 Fe2 O12 92.58(7) 2_565 . ?
O1 Fe2 O12 88.41(7) . . ?
O42 Fe2 O12 88.03(7) 2_565 . ?
O52 Fe2 O12 172.12(8) 2_565 . ?
O2 Fe2 O3 178.08(7) 2_565 . ?
O1 Fe2 O3 78.46(7) . . ?
O42 Fe2 O3 91.04(7) 2_565 . ?
O52 Fe2 O3 83.80(7) 2_565 . ?
O12 Fe2 O3 88.40(7) . . ?
O1 Fe3 O2 93.66(7) . . ?
O1 Fe3 O22 97.04(7) . . ?
O2 Fe3 O22 169.27(7) . . ?
O1 Fe3 O32 91.83(7) . . ?
O2 Fe3 O32 89.98(8) . . ?
O22 Fe3 O32 90.41(8) . . ?
O1 Fe3 O51 91.24(8) . . ?
O2 Fe3 O51 94.61(7) . . ?
O22 Fe3 O51 84.46(8) . . ?
O32 Fe3 O51 174.31(8) . . ?
O1 Fe3 O41 179.11(8) . . ?
O2 Fe3 O41 86.17(7) . . ?
O22 Fe3 O41 83.12(7) . . ?
O32 Fe3 O41 89.04(8) . . ?
O51 Fe3 O41 87.91(8) . . ?
Fe3 O1 Fe1 118.78(9) . . y
Fe3 O1 Fe2 134.53(9) . . y
Fe1 O1 Fe2 105.04(8) . . y
Fe2 O2 Fe3 123.74(9) 2_565 . y
O3 C2 C3 123.1(3) . . ?
O3 C2 C1 116.7(2) . . ?
C3 C2 C1 120.2(3) . . ?
C2 O3 Fe1 126.30(17) . . ?
C2 O3 Fe2 139.86(17) . . ?
Fe1 O3 Fe2 92.02(7) . . ?
C2 C3 C4 124.9(3) . . ?
O4 C4 C3 124.6(3) . . ?
O4 C4 C5 117.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C4 O4 Fe1 129.84(18) . . ?
C10 O11 Fe1 127.79(16) . . ?
C10 O12 Fe2 128.33(17) . . ?
O11 C10 O12 125.4(2) . . ?
O11 C10 C11 116.8(2) . . ?
O12 C10 C11 117.8(2) . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C10 119.8(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 119.5(3) . . ?
C14 C13 C12 121.3(4) . . ?
C15 C14 C13 119.1(3) . . ?
C14 C15 C16 120.2(3) . . ?
C11 C16 C15 120.7(3) . . ?
C20 O21 Fe1 128.75(17) . . ?
C20 O22 Fe3 135.64(17) . . ?
O21 C20 O22 124.6(2) . . ?
O21 C20 C21 118.4(2) . . ?
O22 C20 C21 117.0(2) . . ?
C26 C21 C22 120.0(3) . . ?
C26 C21 C20 119.9(2) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 118.6(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 120.9(3) . . ?
C24 C25 C26 119.0(3) . . ?
C21 C26 C25 120.8(3) . . ?
C30 O31 Fe1 130.06(18) . . ?
C30 O32 Fe3 132.58(17) . . ?
O32 C30 O31 125.5(3) . . ?
O32 C30 C31 117.6(2) . . ?
O31 C30 C31 116.8(2) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 C30 120.9(3) . . ?
C36 C31 C30 119.6(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 119.6(4) . . ?
C36 C35 C34 120.7(4) . . ?
C35 C36 C31 119.4(3) . . ?
C40 O41 Fe3 134.48(18) . . ?
C40 O42 Fe2 133.19(17) . 2_565 ?
O41 C40 O42 126.2(2) . . ?
O41 C40 C41 116.8(2) . . ?
O42 C40 C41 117.0(2) . . ?
C42 C41 C46 119.8(3) . . ?
C42 C41 C40 119.8(2) . . ?
C46 C41 C40 120.3(2) . . ?
C43 C42 C41 119.4(3) . . ?
C44 C43 C42 120.9(3) . . ?
C43 C44 C45 119.9(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C41 120.0(3) . . ?
C50 O51 Fe3 135.36(17) . . ?
C50 O52 Fe2 133.39(18) . 2_565 ?
O51 C50 O52 124.7(2) . . ?
O51 C50 C51 117.8(2) . . ?
O52 C50 C51 117.5(2) . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 C50 120.3(3) . . ?
C52 C51 C50 120.7(3) . . ?
C53 C52 C51 120.6(3) . . ?
C54 C53 C52 120.1(4) . . ?
C53 C54 C55 119.9(4) . . ?
C56 C55 C54 120.2(4) . . ?
C55 C56 C51 120.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 3.0442(6) . y
Fe1 Fe3 3.2615(6) . y
Fe2 Fe3 3.4594(5) 2_565 y
Fe2 Fe3 3.5163(5) . y
Fe1 O1 1.9065(17) . y
Fe1 O21 1.9808(18) . y
Fe1 O4 1.9973(18) . y
Fe1 O31 2.0204(18) . y
Fe1 O11 2.0285(18) . y
Fe1 O3 2.0868(17) . y
Fe2 O2 1.9285(17) 2_565 y
Fe2 O1 1.9294(17) . y
Fe2 O42 2.0181(18) 2_565 y
Fe2 O52 2.0218(19) 2_565 y
Fe2 O12 2.0307(17) . y
Fe2 O3 2.1440(18) . y
Fe3 O1 1.8831(16) . y
Fe3 O2 1.9940(17) . y
Fe3 O22 2.0180(18) . y
Fe3 O32 2.0230(19) . y
Fe3 O51 2.0289(19) . y
Fe3 O41 2.0493(17) . y
O2 Fe2 1.9285(17) 2_565 ?
C1 C2 1.496(4) . ?
C2 O3 1.298(3) . ?
C2 C3 1.373(4) . ?
C3 C4 1.402(4) . ?
C4 O4 1.265(3) . ?
C4 C5 1.495(4) . ?
O11 C10 1.253(3) . ?
O12 C10 1.266(3) . ?
C10 C11 1.497(4) . ?
C11 C16 1.374(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.383(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.356(5) . ?
C15 C16 1.391(4) . ?
O21 C20 1.262(3) . ?
O22 C20 1.265(3) . ?
C20 C21 1.489(4) . ?
C21 C26 1.375(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.361(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.390(4) . ?
O31 C30 1.270(3) . ?
O32 C30 1.259(3) . ?
C30 C31 1.493(4) . ?
C31 C32 1.376(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.392(5) . ?
C33 C34 1.364(6) . ?
C34 C35 1.387(6) . ?
C35 C36 1.377(5) . ?
O41 C40 1.256(3) . ?
O42 C40 1.267(3) . ?
O42 Fe2 2.0181(18) 2_565 ?
C40 C41 1.496(3) . ?
C41 C42 1.393(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.378(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.382(4) . ?
O51 C50 1.245(3) . ?
O52 C50 1.268(3) . ?
O52 Fe2 2.0218(19) 2_565 ?
C50 C51 1.490(4) . ?
C51 C56 1.387(4) . ?
C51 C52 1.389(4) . ?
C52 C53 1.374(5) . ?
C53 C54 1.365(6) . ?
C54 C55 1.391(6) . ?
C55 C56 1.367(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O2 0.99 2.34 3.030(3) 126.4 2_565
O2 H2A O52 0.99 2.16 3.035(3) 146.5 2_565
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
1 0.099 0.040 0.500 1109.4 170.4
