#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012817.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_7012817
loop_
_publ_author_name
'Abu-Shandi, Khalid'
'Winkler, Heiner'
'Gerdan, Michael'
'Emmerling, Franziska'
'Wu, Biao'
'Janiak, Christoph'
_publ_section_title
;
 Mixed-valence phosphato?hydrogenphosphato?iron network compounds
 1?{[C4N2H11.6]1.5[FeIIFeIII(PO4)(H0.8PO4)2]�H2O} and
 3?[FeII5FeIII2(PO4)2(H0.5PO4)4]: structure elucidation with the help
 of M�ssbauer spectroscopy and a caveat on X-ray diffraction
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2815
_journal_paper_doi               10.1039/b301610b
_journal_year                    2003
_chemical_formula_moiety         'Fe7, (H0.5PO4)4, (PO4)2'
_chemical_formula_sum            'Fe3.5 H O12 P3'
_chemical_formula_weight         481.39
_chemical_name_common
;
Bis(mu6,7-hydrogenphosphato)-tetrakis(mu7-phosphato)-di-
iron(iii)-penta-iron(ii)
;
_chemical_name_systematic
;
Bis(mu6,7-hydrogenphosphato)-tetrakis(mu7-phosphato)-
di-iron(III)-penta-iron(II)
;
_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                103.874(6)
_cell_angle_beta                 109.286(6)
_cell_angle_gamma                101.577(6)
_cell_formula_units_Z            2
_cell_length_a                   6.562(3)
_cell_length_b                   7.980(4)
_cell_length_c                   9.536(4)
_cell_measurement_temperature    293(2)
_cell_volume                     435.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3935
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_T_max  0.5418
_exptl_absorpt_correction_T_min  0.1401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    3.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0283
_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)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1773
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301610b.txt
_cod_data_source_block           k9
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H Fe3.50 O12 P3'
_cod_database_code               7012817
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.44925(8) -0.28543(6) 0.51477(5) 0.01180(12) Uani 1 1 d . . .
Fe2 Fe 0.22380(8) 0.18710(6) 0.71978(5) 0.01160(12) Uani 1 1 d . . .
Fe3 Fe 0.11128(7) 0.54437(6) 0.88762(5) 0.00940(12) Uani 1 1 d . . .
Fe4 Fe 0.5000 1.0000 1.0000 0.01045(15) Uani 1 2 d S . .
P1 P -0.27189(13) 0.14341(10) 0.77825(9) 0.00805(16) Uani 1 1 d . . .
P2 P 0.08549(13) -0.23006(11) 0.62689(9) 0.00942(17) Uani 1 1 d . . .
P3 P 0.58392(13) 0.57957(10) 0.82730(9) 0.00814(16) Uani 1 1 d . . .
O11 O -0.2916(4) -0.0636(3) 0.7270(3) 0.0127(4) Uani 1 1 d . . .
H11 H -0.331(18) -0.106(16) 0.804(13) 0.080 Uiso 0.50 1 d P . .
O12 O -0.4803(3) 0.1693(3) 0.6631(2) 0.0117(4) Uani 1 1 d . . .
O13 O -0.2741(4) 0.1860(3) 0.9440(2) 0.0107(4) Uani 1 1 d . . .
O14 O -0.0542(3) 0.2451(3) 0.7710(3) 0.0122(4) Uani 1 1 d . . .
O21 O -0.1204(4) -0.2050(3) 0.5091(2) 0.0130(5) Uani 1 1 d . . .
O22 O 0.2276(4) -0.2900(4) 0.5293(3) 0.0212(5) Uani 1 1 d D . .
H22 H 0.142(2) -0.375(2) 0.446(2) 0.080 Uiso 0.50 1 calc PRD . .
O23 O 0.0193(4) -0.3802(3) 0.6890(3) 0.0191(5) Uani 1 1 d . . .
O24 O 0.2315(4) -0.0510(3) 0.7606(3) 0.0123(4) Uani 1 1 d . . .
O31 O 0.3731(3) 0.4591(3) 0.8326(2) 0.0107(4) Uani 1 1 d . . .
O32 O 0.5533(4) 0.5452(3) 0.6543(2) 0.0123(4) Uani 1 1 d . . .
O33 O 0.7988(3) 0.5375(3) 0.9143(2) 0.0104(4) Uani 1 1 d . . .
O34 O 0.6072(4) 0.7812(3) 0.9026(3) 0.0141(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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
O12 Fe1 O32 166.20(9) 2_456 1_445 ?
O12 Fe1 O32 90.65(9) 2_456 2_556 ?
O32 Fe1 O32 78.16(10) 1_445 2_556 ?
O12 Fe1 O11 104.96(9) 2_456 . ?
O32 Fe1 O11 87.22(9) 1_445 . ?
O32 Fe1 O11 162.98(9) 2_556 . ?
O12 Fe1 O21 79.45(8) 2_456 . ?
O32 Fe1 O21 109.21(8) 1_445 . ?
O32 Fe1 O21 94.71(9) 2_556 . ?
O11 Fe1 O21 81.80(9) . . ?
O12 Fe1 O22 91.38(9) 2_456 1_455 ?
O32 Fe1 O22 82.31(9) 1_445 1_455 ?
O32 Fe1 O22 97.92(9) 2_556 1_455 ?
O11 Fe1 O22 88.60(9) . 1_455 ?
O21 Fe1 O22 164.48(10) . 1_455 ?
O24 Fe2 O31 139.59(9) . . ?
O24 Fe2 O21 122.35(9) . 2_556 ?
O31 Fe2 O21 95.17(9) . 2_556 ?
O24 Fe2 O14 104.28(8) . . ?
O31 Fe2 O14 82.61(9) . . ?
O21 Fe2 O14 97.95(8) 2_556 . ?
O24 Fe2 O12 84.54(8) . 1_655 ?
O31 Fe2 O12 90.03(8) . 1_655 ?
O21 Fe2 O12 77.71(8) 2_556 1_655 ?
O14 Fe2 O12 171.13(8) . 1_655 ?
O23 Fe3 O33 178.83(9) 1_565 2_667 ?
O23 Fe3 O33 94.27(9) 1_565 1_455 ?
O33 Fe3 O33 85.66(8) 2_667 1_455 ?
O23 Fe3 O31 90.06(9) 1_565 . ?
O33 Fe3 O31 89.64(8) 2_667 . ?
O33 Fe3 O31 161.55(9) 1_455 . ?
O23 Fe3 O13 96.80(9) 1_565 2_567 ?
O33 Fe3 O13 84.37(9) 2_667 2_567 ?
O33 Fe3 O13 91.44(8) 1_455 2_567 ?
O31 Fe3 O13 105.86(9) . 2_567 ?
O23 Fe3 O14 98.21(9) 1_565 . ?
O33 Fe3 O14 80.62(9) 2_667 . ?
O33 Fe3 O14 83.42(8) 1_455 . ?
O31 Fe3 O14 78.21(8) . . ?
O13 Fe3 O14 164.45(8) 2_567 . ?
O34 Fe4 O34 180.000(1) . 2_677 ?
O34 Fe4 O13 89.29(9) . 2_567 ?
O34 Fe4 O13 90.71(9) 2_677 2_567 ?
O34 Fe4 O13 90.71(9) . 1_665 ?
O34 Fe4 O13 89.29(9) 2_677 1_665 ?
O13 Fe4 O13 180.00(9) 2_567 1_665 ?
O34 Fe4 O24 90.29(8) . 1_565 ?
O34 Fe4 O24 89.71(8) 2_677 1_565 ?
O13 Fe4 O24 92.56(8) 2_567 1_565 ?
O13 Fe4 O24 87.44(8) 1_665 1_565 ?
O34 Fe4 O24 89.71(8) . 2_667 ?
O34 Fe4 O24 90.29(8) 2_677 2_667 ?
O13 Fe4 O24 87.44(8) 2_567 2_667 ?
O13 Fe4 O24 92.56(8) 1_665 2_667 ?
O24 Fe4 O24 180.000(1) 1_565 2_667 ?
O14 P1 O12 111.09(12) . . ?
O14 P1 O13 115.10(12) . . ?
O12 P1 O13 110.64(12) . . ?
O14 P1 O11 107.00(12) . . ?
O12 P1 O11 108.24(13) . . ?
O13 P1 O11 104.28(12) . . ?
O23 P2 O21 112.23(13) . . ?
O23 P2 O24 111.81(13) . . ?
O21 P2 O24 111.06(13) . . ?
O23 P2 O22 107.45(14) . . ?
O21 P2 O22 105.10(13) . . ?
O24 P2 O22 108.85(13) . . ?
O33 P3 O31 111.33(12) . . ?
O33 P3 O32 108.53(12) . . ?
O31 P3 O32 109.23(12) . . ?
O33 P3 O34 110.04(13) . . ?
O31 P3 O34 108.91(12) . . ?
O32 P3 O34 108.77(13) . . ?
P1 O11 Fe1 136.19(14) . . ?
P1 O11 H11 105(7) . . ?
Fe1 O11 H11 106(7) . . ?
P1 O12 Fe1 137.39(13) . 2_456 ?
P1 O12 Fe2 121.44(12) . 1_455 ?
Fe1 O12 Fe2 97.25(8) 2_456 1_455 ?
P1 O13 Fe3 120.64(12) . 2_567 ?
P1 O13 Fe4 121.66(12) . 1_445 ?
Fe3 O13 Fe4 116.27(10) 2_567 1_445 ?
P1 O14 Fe2 138.68(14) . . ?
P1 O14 Fe3 123.26(12) . . ?
Fe2 O14 Fe3 96.38(8) . . ?
P2 O21 Fe2 137.50(13) . 2_556 ?
P2 O21 Fe1 120.90(13) . . ?
Fe2 O21 Fe1 98.27(9) 2_556 . ?
P2 O22 Fe1 150.24(15) . 1_655 ?
P2 O22 H22 109.5 . . ?
Fe1 O22 H22 99.5 1_655 . ?
P2 O23 Fe3 142.15(15) . 1_545 ?
P2 O24 Fe2 119.05(13) . . ?
P2 O24 Fe4 129.99(13) . 1_545 ?
Fe2 O24 Fe4 110.51(9) . 1_545 ?
P3 O31 Fe2 127.18(13) . . ?
P3 O31 Fe3 127.04(13) . . ?
Fe2 O31 Fe3 102.76(9) . . ?
P3 O32 Fe1 133.24(13) . 1_665 ?
P3 O32 Fe1 124.37(13) . 2_556 ?
Fe1 O32 Fe1 101.84(10) 1_665 2_556 ?
P3 O33 Fe3 130.72(13) . 2_667 ?
P3 O33 Fe3 134.92(13) . 1_655 ?
Fe3 O33 Fe3 94.34(8) 2_667 1_655 ?
P3 O34 Fe4 155.25(14) . . ?
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 O12 2.087(2) 2_456 ?
Fe1 O32 2.111(2) 1_445 ?
Fe1 O32 2.113(2) 2_556 ?
Fe1 O11 2.113(2) . ?
Fe1 O21 2.147(2) . ?
Fe1 O22 2.164(2) 1_455 ?
Fe2 O24 2.036(2) . ?
Fe2 O31 2.039(2) . ?
Fe2 O21 2.110(2) 2_556 ?
Fe2 O14 2.145(2) . ?
Fe2 O12 2.203(2) 1_655 ?
Fe3 O23 2.062(2) 1_565 ?
Fe3 O33 2.087(2) 2_667 ?
Fe3 O33 2.139(2) 1_455 ?
Fe3 O31 2.141(2) . ?
Fe3 O13 2.153(2) 2_567 ?
Fe3 O14 2.238(2) . ?
Fe4 O34 2.134(2) . ?
Fe4 O34 2.134(2) 2_677 ?
Fe4 O13 2.169(2) 2_567 ?
Fe4 O13 2.169(2) 1_665 ?
Fe4 O24 2.257(2) 1_565 ?
Fe4 O24 2.257(2) 2_667 ?
P1 O14 1.527(2) . ?
P1 O12 1.533(2) . ?
P1 O13 1.540(2) . ?
P1 O11 1.571(2) . ?
P2 O23 1.509(2) . ?
P2 O21 1.530(2) . ?
P2 O24 1.535(2) . ?
P2 O22 1.583(2) . ?
P3 O33 1.530(2) . ?
P3 O31 1.541(2) . ?
P3 O32 1.542(2) . ?
P3 O34 1.550(2) . ?
O11 H11 0.97(12) . ?
O12 Fe1 2.087(2) 2_456 ?
O12 Fe2 2.203(2) 1_455 ?
O13 Fe3 2.153(2) 2_567 ?
O13 Fe4 2.169(2) 1_445 ?
O21 Fe2 2.110(2) 2_556 ?
O22 Fe1 2.164(2) 1_655 ?
O22 H22 0.8388 . ?
O23 Fe3 2.062(2) 1_545 ?
O24 Fe4 2.257(2) 1_545 ?
O32 Fe1 2.111(2) 1_665 ?
O32 Fe1 2.113(2) 2_556 ?
O33 Fe3 2.087(2) 2_667 ?
O33 Fe3 2.139(2) 1_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 P1 O11 Fe1 -93.3(2) . . . . ?
O12 P1 O11 Fe1 26.5(2) . . . . ?
O13 P1 O11 Fe1 144.34(17) . . . . ?
O12 Fe1 O11 P1 17.4(2) 2_456 . . . ?
O32 Fe1 O11 P1 -156.01(19) 1_445 . . . ?
O32 Fe1 O11 P1 173.3(2) 2_556 . . . ?
O21 Fe1 O11 P1 94.13(19) . . . . ?
O22 Fe1 O11 P1 -73.6(2) 1_455 . . . ?
O14 P1 O12 Fe1 7.1(2) . . . 2_456 ?
O13 P1 O12 Fe1 136.18(18) . . . 2_456 ?
O11 P1 O12 Fe1 -110.1(2) . . . 2_456 ?
O14 P1 O12 Fe2 -144.97(13) . . . 1_455 ?
O13 P1 O12 Fe2 -15.84(18) . . . 1_455 ?
O11 P1 O12 Fe2 97.84(15) . . . 1_455 ?
O14 P1 O13 Fe3 36.04(18) . . . 2_567 ?
O12 P1 O13 Fe3 -90.90(15) . . . 2_567 ?
O11 P1 O13 Fe3 152.93(13) . . . 2_567 ?
O14 P1 O13 Fe4 -158.12(12) . . . 1_445 ?
O12 P1 O13 Fe4 74.93(16) . . . 1_445 ?
O11 P1 O13 Fe4 -41.23(16) . . . 1_445 ?
O12 P1 O14 Fe2 -120.40(19) . . . . ?
O13 P1 O14 Fe2 112.89(19) . . . . ?
O11 P1 O14 Fe2 -2.4(2) . . . . ?
O12 P1 O14 Fe3 78.27(17) . . . . ?
O13 P1 O14 Fe3 -48.45(18) . . . . ?
O11 P1 O14 Fe3 -163.78(13) . . . . ?
O24 Fe2 O14 P1 -23.4(2) . . . . ?
O31 Fe2 O14 P1 -162.8(2) . . . . ?
O21 Fe2 O14 P1 103.0(2) 2_556 . . . ?
O12 Fe2 O14 P1 163.1(4) 1_655 . . . ?
O24 Fe2 O14 Fe3 141.00(9) . . . . ?
O31 Fe2 O14 Fe3 1.60(8) . . . . ?
O21 Fe2 O14 Fe3 -92.63(9) 2_556 . . . ?
O12 Fe2 O14 Fe3 -32.6(6) 1_655 . . . ?
O23 Fe3 O14 P1 -105.48(15) 1_565 . . . ?
O33 Fe3 O14 P1 74.58(15) 2_667 . . . ?
O33 Fe3 O14 P1 -12.09(14) 1_455 . . . ?
O31 Fe3 O14 P1 166.18(16) . . . . ?
O13 Fe3 O14 P1 59.2(4) 2_567 . . . ?
O23 Fe3 O14 Fe2 86.80(10) 1_565 . . . ?
O33 Fe3 O14 Fe2 -93.15(9) 2_667 . . . ?
O33 Fe3 O14 Fe2 -179.81(9) 1_455 . . . ?
O31 Fe3 O14 Fe2 -1.54(7) . . . . ?
O13 Fe3 O14 Fe2 -108.5(3) 2_567 . . . ?
O23 P2 O21 Fe2 -129.2(2) . . . 2_556 ?
O24 P2 O21 Fe2 104.8(2) . . . 2_556 ?
O22 P2 O21 Fe2 -12.7(2) . . . 2_556 ?
O23 P2 O21 Fe1 25.12(19) . . . . ?
O24 P2 O21 Fe1 -100.86(16) . . . . ?
O22 P2 O21 Fe1 141.59(14) . . . . ?
O12 Fe1 O21 P2 176.19(16) 2_456 . . . ?
O32 Fe1 O21 P2 -14.94(17) 1_445 . . . ?
O32 Fe1 O21 P2 -94.03(15) 2_556 . . . ?
O11 Fe1 O21 P2 69.20(15) . . . . ?
O22 Fe1 O21 P2 121.5(3) 1_455 . . . ?
O12 Fe1 O21 Fe2 -21.02(9) 2_456 . . 2_556 ?
O32 Fe1 O21 Fe2 147.85(8) 1_445 . . 2_556 ?
O32 Fe1 O21 Fe2 68.77(10) 2_556 . . 2_556 ?
O11 Fe1 O21 Fe2 -128.01(10) . . . 2_556 ?
O22 Fe1 O21 Fe2 -75.7(3) 1_455 . . 2_556 ?
O23 P2 O22 Fe1 -96.1(3) . . . 1_655 ?
O21 P2 O22 Fe1 144.2(3) . . . 1_655 ?
O24 P2 O22 Fe1 25.2(4) . . . 1_655 ?
O21 P2 O23 Fe3 -146.4(2) . . . 1_545 ?
O24 P2 O23 Fe3 -20.8(3) . . . 1_545 ?
O22 P2 O23 Fe3 98.5(3) . . . 1_545 ?
O23 P2 O24 Fe2 -152.18(14) . . . . ?
O21 P2 O24 Fe2 -25.97(18) . . . . ?
O22 P2 O24 Fe2 89.27(16) . . . . ?
O23 P2 O24 Fe4 36.3(2) . . . 1_545 ?
O21 P2 O24 Fe4 162.49(14) . . . 1_545 ?
O22 P2 O24 Fe4 -82.27(18) . . . 1_545 ?
O31 Fe2 O24 P2 -177.06(11) . . . . ?
O21 Fe2 O24 P2 -21.75(18) 2_556 . . . ?
O14 Fe2 O24 P2 87.53(15) . . . . ?
O12 Fe2 O24 P2 -93.47(15) 1_655 . . . ?
O31 Fe2 O24 Fe4 -3.97(18) . . . 1_545 ?
O21 Fe2 O24 Fe4 151.34(9) 2_556 . . 1_545 ?
O14 Fe2 O24 Fe4 -99.38(10) . . . 1_545 ?
O12 Fe2 O24 Fe4 79.62(10) 1_655 . . 1_545 ?
O33 P3 O31 Fe2 -69.70(18) . . . . ?
O32 P3 O31 Fe2 50.13(19) . . . . ?
O34 P3 O31 Fe2 168.79(14) . . . . ?
O33 P3 O31 Fe3 133.42(15) . . . . ?
O32 P3 O31 Fe3 -106.75(15) . . . . ?
O34 P3 O31 Fe3 11.91(19) . . . . ?
O24 Fe2 O31 P3 93.66(19) . . . . ?
O21 Fe2 O31 P3 -65.58(16) 2_556 . . . ?
O14 Fe2 O31 P3 -162.96(17) . . . . ?
O12 Fe2 O31 P3 12.07(16) 1_655 . . . ?
O24 Fe2 O31 Fe3 -105.09(13) . . . . ?
O21 Fe2 O31 Fe3 95.67(9) 2_556 . . . ?
O14 Fe2 O31 Fe3 -1.70(8) . . . . ?
O12 Fe2 O31 Fe3 173.33(9) 1_655 . . . ?
O23 Fe3 O31 P3 64.57(16) 1_565 . . . ?
O33 Fe3 O31 P3 -116.56(15) 2_667 . . . ?
O33 Fe3 O31 P3 168.38(19) 1_455 . . . ?
O13 Fe3 O31 P3 -32.52(17) 2_567 . . . ?
O14 Fe3 O31 P3 162.94(17) . . . . ?
O23 Fe3 O31 Fe2 -96.72(10) 1_565 . . . ?
O33 Fe3 O31 Fe2 82.14(10) 2_667 . . . ?
O33 Fe3 O31 Fe2 7.1(3) 1_455 . . . ?
O13 Fe3 O31 Fe2 166.19(8) 2_567 . . . ?
O14 Fe3 O31 Fe2 1.65(8) . . . . ?
O33 P3 O32 Fe1 -117.00(17) . . . 1_665 ?
O31 P3 O32 Fe1 121.46(17) . . . 1_665 ?
O34 P3 O32 Fe1 2.7(2) . . . 1_665 ?
O33 P3 O32 Fe1 73.07(17) . . . 2_556 ?
O31 P3 O32 Fe1 -48.48(18) . . . 2_556 ?
O34 P3 O32 Fe1 -167.22(13) . . . 2_556 ?
O31 P3 O33 Fe3 -33.2(2) . . . 2_667 ?
O32 P3 O33 Fe3 -153.48(15) . . . 2_667 ?
O34 P3 O33 Fe3 87.60(18) . . . 2_667 ?
O31 P3 O33 Fe3 148.44(16) . . . 1_655 ?
O32 P3 O33 Fe3 28.2(2) . . . 1_655 ?
O34 P3 O33 Fe3 -90.72(19) . . . 1_655 ?
O33 P3 O34 Fe4 -131.2(3) . . . . ?
O31 P3 O34 Fe4 -8.9(4) . . . . ?
O32 P3 O34 Fe4 110.0(3) . . . . ?
O34 Fe4 O34 P3 31(100) 2_677 . . . ?
O13 Fe4 O34 P3 23.1(3) 2_567 . . . ?
O13 Fe4 O34 P3 -156.9(3) 1_665 . . . ?
O24 Fe4 O34 P3 -69.5(3) 1_565 . . . ?
O24 Fe4 O34 P3 110.5(3) 2_667 . . . ?
