B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_I _audit_creation_method 'Jana2000 Version : 09/02/2006' _journal_date_recd_electronic 2006-12-12 _journal_date_accepted 2007-05-02 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2007 _journal_volume 63 _journal_issue 4 _journal_page_first 521 _journal_page_last 531 _journal_paper_doi https://doi.org/10.1107/S0108768107021647 _journal_paper_category FA _journal_coeditor_code CK5023 _publ_contact_author_name 'Perez, Olivier' _publ_contact_author_address ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; _publ_contact_author_email olivier.perez@ensicaen.fr _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;Complex disorder in \b-NH~4~Fe~2~(PO~4~)~2~: deciphering from a five-dimensional formalism ; loop_ _publ_author_name _publ_author_address 'Perez, Olivier' ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; 'Adam, Laure' ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; 'Guesdon, Anne' ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; 'Daturi, M.' ;Laboratoire Catalyse et Spectrochimie UMR 6506 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; 'Raveau, Bernard' ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6 Boulevard du Marechal Juin 14050 Caen CEDEX France ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe1 N0.5 O4 P1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 157.8 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_ssg_name Fddd(0pq,0p-) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 1/4+x1,1/4+x2,1/4-x3,x5,x4 3 1/4-x1,1/4+x2,1/4+x3,x4,x5 4 -x1,x2,-x3,x5,x4 5 1/4-x1,1/4-x2,1/4-x3,-x4,-x5 6 -x1,-x2,x3,-x5,-x4 7 x1,-x2,-x3,-x4,-x5 8 1/4+x1,1/4-x2,1/4+x3,-x5,-x4 9 x1,1/2+x2,1/2+x3,x4,x5 10 1/4+x1,3/4+x2,3/4-x3,x5,x4 11 1/4-x1,3/4+x2,3/4+x3,x4,x5 12 -x1,1/2+x2,1/2-x3,x5,x4 13 1/4-x1,3/4-x2,3/4-x3,-x4,-x5 14 -x1,1/2-x2,1/2+x3,-x5,-x4 15 x1,1/2-x2,1/2-x3,-x4,-x5 16 1/4+x1,3/4-x2,3/4+x3,-x5,-x4 17 1/2+x1,x2,1/2+x3,x4,x5 18 3/4+x1,1/4+x2,3/4-x3,x5,x4 19 3/4-x1,1/4+x2,3/4+x3,x4,x5 20 1/2-x1,x2,1/2-x3,x5,x4 21 3/4-x1,1/4-x2,3/4-x3,-x4,-x5 22 1/2-x1,-x2,1/2+x3,-x5,-x4 23 1/2+x1,-x2,1/2-x3,-x4,-x5 24 3/4+x1,1/4-x2,3/4+x3,-x5,-x4 25 1/2+x1,1/2+x2,x3,x4,x5 26 3/4+x1,3/4+x2,1/4-x3,x5,x4 27 3/4-x1,3/4+x2,1/4+x3,x4,x5 28 1/2-x1,1/2+x2,-x3,x5,x4 29 3/4-x1,3/4-x2,1/4-x3,-x4,-x5 30 1/2-x1,1/2-x2,x3,-x5,-x4 31 1/2+x1,1/2-x2,-x3,-x4,-x5 32 3/4+x1,3/4-x2,1/4+x3,-x5,-x4 _cell_length_a 17.152 _cell_length_b 7.434 _cell_length_c 10.05 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1281.455 _cell_formula_units_Z 16 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 173 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.50000 0.50000 2 0.00000 0.50000 -0.50000 _exptl_crystal_type_of_structure mod _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.2711 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 5.044 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Nonius CCD' _diffrn_measurement_method 'see text' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29264 _diffrn_reflns_av_R_equivalents 0.0988 _diffrn_reflns_av_unetI/netI 0.0620 _diffrn_reflns_theta_min 5.81 _diffrn_reflns_theta_max 42.00 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 5543 _reflns_number_gt 2625 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1277 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0414 _refine_ls_goodness_of_fit_ref 1.67 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5543 _refine_ls_number_parameters 106 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_shift/su_max 0.0011 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 2.87 _refine_diff_density_min -2.64 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.014(7) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0 0 0.5 Uani 0.00509(6) 1 d . . . Fe2 Fe 0.153522(18) 0 0 Uani 0.00383(9) 0.4886(12) d . . . N N 0.0863(2) 0 0 Uani 0.0243(9) 0.5114(12) d . . . P P 0.06078(2) 0.79881(7) 0.22655(5) Uani 0.00369(9) 0.5 d . . . O1 O 0.11587(6) 0.0550(2) 0.48651(15) Uani 0.0057(3) 0.5 d . . . O2 O 0.00800(4) 0.68836(14) 0.13945(11) Uani 0.0171(2) 1 d . . . O3 O 0.08497(7) 0.9825(2) 0.16789(16) Uani 0.0080(3) 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Fe1 0.00302(7) 0.00667(10) 0.00289(8) 0 0 0 Fe Fe2 0.00320(8) 0.00482(11) 0.00383(11) 0 0 -0.00061(9) Fe P 0.00274(10) 0.00422(13) 0.00303(12) -0.00038(9) 0 -0.00024(10) P O1 0.0027(3) 0.0071(4) 0.0061(4) 0.0005(3) -0.0005(2) 0.0000(3) O O2 0.00567(18) 0.0110(3) 0.0149(4) 0.00176(19) -0.0043(2) -0.0081(3) O O3 0.0067(3) 0.0051(5) 0.0091(4) -0.0018(3) 0.0008(3) 0.0019(4) O N 0.026724 0.020521 0.018782 0 0 0.010091 N loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.50000 0.50000 2 0.00000 0.50000 -0.50000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Fe1x1 Fe1 x 1 Fe1y1 Fe1 y 1 Fe1z1 Fe1 z 1 Fe1x2 Fe1 x 2 Fe1y2 Fe1 y 2 Fe1z2 Fe1 z 2 Fe2x1 Fe2 x 1 Fe2y1 Fe2 y 1 Fe2z1 Fe2 z 1 Fe2x2 Fe2 x 2 Fe2y2 Fe2 y 2 Fe2z2 Fe2 z 2 Px1 P x 1 Py1 P y 1 Pz1 P z 1 Px2 P x 2 Py2 P y 2 Pz2 P z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 Nx1 N x 1 Ny1 N y 1 Nz1 N z 1 Nx2 N x 2 Ny2 N y 2 Nz2 N z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Fe1x1 0.00053(2) 0 Fe1y1 0 -0.00678(7) Fe1z1 0 -0.00049(5) Fe1x2 -0.00053(2) 0 Fe1y2 0 -0.00678(7) Fe1z2 0 0.00049(5) Fe2x1 -0.00098(4) 0 Fe2y1 0 -0.00400(13) Fe2z1 0 0.00228(9) Fe2x2 -0.00016(8) 0 Fe2y2 0 -0.00170(14) Fe2z2 0 0.00074(10) Px1 -0.00142(5) -0.00025(5) Py1 0.00193(17) -0.00025(17) Pz1 0.00028(11) 0.00053(12) Px2 -0.00012(5) 0 Py2 -0.00066(18) -0.0009(3) Pz2 0.00035(12) 0.0005(2) O1x1 0.00076(13) 0.00040(16) O1y1 -0.0026(5) 0 O1z1 0.0009(4) 0 O1x2 0 0.0003(2) O1y2 0.0007(5) 0.0012(8) O1z2 0 -0.0012(6) O2x1 0.00034(8) -0.00047(8) O2y1 0.0034(3) -0.0022(3) O2z1 -0.0026(2) 0.0016(2) O2x2 -0.00043(8) 0.00225(8) O2y2 -0.0018(3) 0.0096(3) O2z2 0.0017(3) -0.01541(19) O3x1 -0.00247(16) -0.00176(16) O3y1 0.0046(5) 0.0028(5) O3z1 0.0011(4) 0.0019(4) O3x2 0 -0.00037(18) O3y2 -0.0053(8) 0.0019(7) O3z2 0.0012(5) 0 Nx1 0.0031 0 Ny1 0 -0.005 Nz1 0 0.0017 Nx2 0 0 Ny2 0 0 Nz2 0 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Fe2o1 Fe2 1 Fe2o2 Fe2 2 Po1 P 1 Po2 P 2 O1o1 O1 1 O1o2 O1 2 O2o1 O2 1 O2o2 O2 2 O3o1 O3 1 O3o2 O3 2 No1 N 1 No2 N 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Fe2o1 0 0 Fe2o2 -0.4461 0 Po1 0.0053(18) 0.004(2) Po2 -0.1067(19) 0.459(3) O1o1 0 0.015(6) O1o2 0.085(5) -0.420(6) O2o1 0 0 O2o2 0 0 O3o1 0 0.009(5) O3o2 -0.396(5) 0.263(5) No1 0 0 No2 0.4461 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Fe1 O1 . . yes 2.044(4) 2.024(4) 2.034(4) Fe1 O1 . 2_556 yes 2.044(4) 2.024(4) 2.034(4) # Fe1 O22 . 1_545 yes 2.0315(12) 1.9484(12) 1.9895(12) # Fe1 O22 . 2_546 yes 2.0315(12) 1.9484(12) 1.9895(12) # Fe1 O24 . 3_555 yes 2.038(4) 1.944(4) 1.990(4) # Fe1 O24 . 4_456 yes 2.038(4) 1.944(4) 1.990(4) # Fe1 Fe16 . 3_555 yes 0.0000(8) 0.0000(5) 0.0000(6) # Fe1 O16 . 3_555 yes 2.028(5) 2.007(5) 2.017(5) # Fe1 O16 . 4_456 yes 2.028(5) 2.007(5) 2.017(5) Fe2 O3 . 1_545 yes 2.077(8) 2.040(8) 2.059(8) # Fe2 P1 . 1_545 yes 2.7595(14) 2.7595(14) 2.7595(14) # Fe2 O21 . 1_545 yes 2.2214(18) 2.0889(18) 2.1552(18) # Fe2 O31 . 3_565 yes 2.201(9) 2.108(9) 2.154(9) # Fe2 O36 . 4_465 yes 2.089(3) 2.033(3) 2.061(3) # Fe2 P7 . 4_465 yes 2.7378(13) 2.7378(13) 2.7378(13) # Fe2 O27 . 4_465 yes 2.185(2) 2.099(2) 2.142(2) # Fe2 O37 . 2_635 yes 2.192(4) 2.122(4) 2.157(4) P O2 . . yes 1.528(5) 1.525(5) 1.527(5) P O3 . . yes 1.566(11) 1.550(11) 1.558(11) # P Fe23 . 4_466 yes 2.7406(18) 2.7406(18) 2.7406(18) # P O13 . 3_565 yes 1.521(5) 1.513(5) 1.517(5) # P O24 . 4_466 yes 1.564(4) 1.549(4) 1.556(4) # O1 N1 . 3_555 yes 2.927(6) 2.880(6) 2.904(6) # O1 O22 . 1_545 yes 2.669(5) 2.662(5) 2.665(5) # O1 O22 . 2_546 yes 2.687(5) 2.647(5) 2.667(5) # O1 P3 . 3_565 yes 1.522(6) 1.514(6) 1.518(6) # O1 O23 . 3_565 yes 2.534(5) 2.534(5) 2.534(5) # O1 O33 . 3_565 yes 2.507(11) 2.478(11) 2.492(11) # O1 O24 . 4_456 yes 2.851(7) 2.845(7) 2.848(7) # O1 O25 . 2_646 yes 2.550(5) 2.516(5) 2.533(5) # O1 Fe16 . 3_555 yes 2.044(4) 2.024(4) 2.034(4) O2 O2 . 2_555 yes 2.975(7) 2.652(7) 2.815(7) O2 O3 . . yes 2.549(10) 2.532(10) 2.540(10) # O2 Fe12 . 1_554 yes 2.032(5) 1.948(5) 1.990(5) # O2 O12 . 1_554 yes 2.669(5) 2.662(5) 2.665(5) # O2 O12 . 2_556 yes 2.687(5) 2.647(5) 2.667(5) # O2 O32 . 2_546 yes 2.971(6) 2.851(6) 2.911(6) # O2 Fe23 . 4_466 yes 2.198(4) 2.112(4) 2.155(4) # O2 O13 . 3_565 yes 2.527(5) 2.527(5) 2.527(5) # O2 Fe14 . 3_554 yes 2.032(5) 1.948(5) 1.990(5) # O2 P4 . 4_466 yes 1.563(5) 1.556(5) 1.559(5) # O2 O14 . 4_456 yes 2.851(7) 2.840(7) 2.846(7) # O2 O24 . 4_466 yes 2.443(6) 2.375(6) 2.408(6) # O2 O34 . 4_466 yes 2.594(6) 2.562(6) 2.578(6) # O2 O26 . 3_565 yes 2.965(6) 2.663(6) 2.817(6) # O2 O36 . 3_575 yes 2.967(7) 2.929(7) 2.948(7) # O2 O17 . 2_655 yes 2.550(5) 2.516(5) 2.533(5) # O3 Fe21 . 3_565 yes 2.203(11) 2.110(11) 2.157(11) # O3 O21 . . yes 3.089(4) 2.996(4) 3.042(4) # O3 O31 . 3_575 yes 2.654(12) 2.654(12) 2.654(12) # O3 O22 . 2_556 yes 2.971(9) 2.851(8) 2.911(9) # O3 O13 . 3_565 yes 2.510(11) 2.481(11) 2.496(11) # O3 O24 . 4_466 yes 2.591(9) 2.588(9) 2.589(9) # O3 O26 . 3_575 yes 2.966(10) 2.908(10) 2.937(10) # N O11 . 3_555 yes 2.936(4) 2.888(4) 2.912(4) # N O17 . 2_645 yes 2.931(5) 2.876(5) 2.903(5) # Fe11 O11 . . yes 2.027(4) 2.008(4) 2.017(4) # Fe11 O11 . 3_555 yes 2.027(4) 2.008(4) 2.017(4) # Fe11 O23 . 1_544 yes 2.0398(19) 1.9412(19) 1.9900(19) # Fe11 O23 . 3_564 yes 2.0398(19) 1.9412(19) 1.9900(19) # Fe11 Fe15 . 2_655 yes 0.0000(8) 0.0000(7) 0.0000(7) # Fe11 O15 . 2_655 yes 2.044(4) 2.023(4) 2.033(4) # Fe11 O15 . 4_455 yes 2.044(4) 2.023(4) 2.033(4) # Fe11 O27 . 2_645 yes 2.030(3) 1.951(3) 1.990(3) # Fe11 O27 . 4_465 yes 2.030(3) 1.951(3) 1.990(3) # Fe21 O31 . 1_545 yes 2.080(5) 2.043(5) 2.062(5) # Fe21 P2 . 4_566 yes 2.7406(10) 2.7406(10) 2.7406(10) # Fe21 O22 . 4_566 yes 2.1979(12) 2.1125(12) 2.1552(12) # Fe21 O34 . 2_646 yes 2.190(6) 2.120(6) 2.155(6) # Fe21 O35 . 4_466 yes 2.086(2) 2.030(3) 2.058(2) # Fe21 P6 . 1_545 yes 2.7567(9) 2.7567(9) 2.7567(9) # Fe21 O26 . 1_545 yes 2.208(3) 2.075(3) 2.142(3) # P1 O21 . . yes 1.535(3) 1.532(3) 1.533(3) # P1 O31 . . yes 1.559(9) 1.543(9) 1.551(9) # P1 O12 . 3_564 yes 1.522(4) 1.514(4) 1.518(4) # P1 O27 . 4_475 yes 1.567(3) 1.552(3) 1.559(3) # O11 P2 . 3_564 yes 1.521(4) 1.513(4) 1.517(4) # O11 O22 . 3_564 yes 2.527(4) 2.527(4) 2.527(4) # O11 O32 . 3_564 yes 2.510(6) 2.481(6) 2.496(6) # O11 O23 . 1_544 yes 2.674(4) 2.668(4) 2.671(4) # O11 Fe15 . 2_655 yes 2.027(4) 2.008(4) 2.017(4) # O11 O26 . 2_645 yes 2.543(5) 2.509(5) 2.526(5) # O11 O27 . 2_645 yes 2.696(5) 2.656(5) 2.676(5) # O11 O27 . 4_465 yes 2.849(5) 2.843(5) 2.846(5) # O21 O21 . 3_565 yes 2.960(2) 2.668(2) 2.817(2) # O21 O31 . . yes 2.539(8) 2.522(8) 2.530(8) # O21 O31 . 3_575 yes 2.977(8) 2.918(8) 2.948(8) # O21 O12 . 3_564 yes 2.534(3) 2.534(3) 2.534(3) # O21 Fe13 . . yes 2.0398(19) 1.9412(19) 1.9900(19) # O21 O13 . . yes 2.674(4) 2.668(4) 2.671(4) # O21 O14 . 2_666 yes 2.543(5) 2.509(5) 2.526(5) # O21 O25 . 2_656 yes 2.985(3) 2.642(3) 2.815(3) # O21 Fe17 . 2_655 yes 2.0398(19) 1.9412(19) 1.9900(19) # O21 P7 . 4_475 yes 1.560(2) 1.553(2) 1.556(2) # O21 O17 . 2_655 yes 2.672(5) 2.663(5) 2.667(5) # O21 O17 . 4_465 yes 2.853(5) 2.842(5) 2.848(5) # O21 O27 . 4_475 yes 2.442(3) 2.375(3) 2.408(3) # O21 O37 . 2_645 yes 2.994(3) 2.829(3) 2.911(3) # O21 O37 . 4_475 yes 2.605(3) 2.572(3) 2.589(3) # O31 O12 . 3_564 yes 2.507(9) 2.478(9) 2.492(9) # O31 O26 . . yes 3.091(6) 2.998(6) 3.044(6) # O31 O27 . 2_655 yes 2.964(7) 2.845(7) 2.905(7) # O31 O27 . 4_475 yes 2.580(7) 2.577(7) 2.578(7) # N1 O14 . 2_656 yes 2.939(5) 2.885(5) 2.912(5) # Fe12 O12 . . yes 2.044(3) 2.024(3) 2.034(3) # Fe12 O12 . 2_557 yes 2.044(3) 2.024(3) 2.034(3) # Fe12 Fe14 . 3_555 yes 0.0000(8) 0.0000(4) 0.0000(5) # Fe12 O14 . 3_555 yes 2.028(5) 2.007(5) 2.017(5) # Fe12 O14 . 4_457 yes 2.028(5) 2.007(5) 2.017(5) # Fe12 O26 . 3_566 yes 2.038(4) 1.944(4) 1.990(4) # Fe12 O26 . 4_466 yes 2.038(4) 1.944(4) 1.990(4) # Fe22 O32 . 1_545 yes 2.077(4) 2.040(4) 2.059(4) # Fe22 P3 . 1_545 yes 2.7595(11) 2.7595(11) 2.7595(11) # Fe22 O23 . 1_545 yes 2.2214(16) 2.0889(16) 2.1552(16) # Fe22 O33 . 3_575 yes 2.201(9) 2.108(9) 2.154(9) # Fe22 O34 . 4_466 yes 2.089(3) 2.033(3) 2.061(3) # Fe22 P5 . 4_466 yes 2.7378(8) 2.7378(8) 2.7378(8) # Fe22 O25 . 4_466 yes 2.185(2) 2.099(2) 2.142(2) # Fe22 O35 . 2_646 yes 2.192(4) 2.122(4) 2.157(4) # P2 O22 . . yes 1.5284(18) 1.5249(18) 1.5267(18) # P2 O32 . . yes 1.566(5) 1.550(5) 1.558(5) # P2 O26 . 4_476 yes 1.564(4) 1.549(4) 1.556(4) # O12 N3 . 3_565 yes 2.927(3) 2.880(3) 2.904(3) # O12 Fe14 . 3_555 yes 2.044(3) 2.024(3) 2.034(3) # O12 O26 . 4_466 yes 2.851(5) 2.845(5) 2.848(5) # O12 O27 . 2_646 yes 2.550(4) 2.516(4) 2.533(4) # O22 O22 . 2_556 yes 2.9747(16) 2.6520(16) 2.8149(16) # O22 O32 . . yes 2.549(5) 2.532(5) 2.540(5) # O22 O24 . 3_565 yes 2.965(4) 2.663(4) 2.817(4) # O22 O34 . 3_575 yes 2.967(6) 2.929(6) 2.948(6) # O22 O15 . 2_666 yes 2.550(4) 2.516(4) 2.533(4) # O22 Fe16 . 3_565 yes 2.0315(12) 1.9484(12) 1.9895(12) # O22 P6 . 4_476 yes 1.563(2) 1.556(2) 1.559(2) # O22 O16 . 4_466 yes 2.851(5) 2.840(5) 2.846(5) # O22 O26 . 4_476 yes 2.443(4) 2.375(4) 2.408(4) # O22 O36 . 4_476 yes 2.594(4) 2.562(4) 2.578(4) # O32 Fe23 . 3_575 yes 2.203(5) 2.110(5) 2.157(5) # O32 O23 . . yes 3.089(3) 2.996(3) 3.042(3) # O32 O33 . 3_585 yes 2.654(9) 2.654(9) 2.654(9) # O32 O24 . 3_575 yes 2.966(6) 2.908(6) 2.937(6) # O32 O26 . 4_476 yes 2.591(5) 2.588(5) 2.589(5) # N2 O13 . 3_565 yes 2.936(4) 2.888(4) 2.912(4) # N2 O15 . 2_656 yes 2.931(5) 2.876(5) 2.903(5) # Fe13 O13 . . yes 2.027(4) 2.008(4) 2.017(4) # Fe13 O13 . 3_565 yes 2.027(4) 2.008(4) 2.017(4) # Fe13 O25 . 2_656 yes 2.030(3) 1.951(3) 1.990(3) # Fe13 O25 . 4_466 yes 2.030(3) 1.951(3) 1.990(3) # Fe13 Fe17 . 2_655 yes 0.0000(8) 0.0000(7) 0.0000(7) # Fe13 O17 . 2_655 yes 2.044(4) 2.023(4) 2.033(4) # Fe13 O17 . 4_465 yes 2.044(4) 2.023(4) 2.033(4) # Fe23 O33 . 1_545 yes 2.080(5) 2.043(5) 2.062(5) # Fe23 P4 . . yes 2.7567(9) 2.7567(9) 2.7567(9) # Fe23 O24 . . yes 2.208(3) 2.075(3) 2.142(3) # Fe23 O36 . 2_646 yes 2.190(6) 2.120(6) 2.155(6) # Fe23 O37 . 4_476 yes 2.086(2) 2.030(3) 2.058(2) # P3 O23 . . yes 1.535(3) 1.532(3) 1.533(3) # P3 O33 . . yes 1.559(9) 1.543(9) 1.551(9) # P3 O25 . 4_476 yes 1.567(3) 1.552(3) 1.559(3) # O13 O24 . 2_656 yes 2.543(5) 2.509(5) 2.526(5) # O13 O25 . 2_656 yes 2.696(5) 2.656(5) 2.676(5) # O13 O25 . 4_466 yes 2.849(5) 2.843(5) 2.846(5) # O13 Fe17 . 2_655 yes 2.027(4) 2.008(4) 2.017(4) # O23 O23 . 3_575 yes 2.960(2) 2.668(2) 2.817(2) # O23 O33 . . yes 2.539(8) 2.522(8) 2.530(8) # O23 O33 . 3_585 yes 2.977(8) 2.918(8) 2.948(8) # O23 Fe15 . 2_666 yes 2.0398(19) 1.9412(19) 1.9900(19) # O23 P5 . 4_476 yes 1.560(2) 1.553(2) 1.557(2) # O23 O15 . 2_666 yes 2.672(5) 2.663(5) 2.667(5) # O23 O15 . 4_466 yes 2.853(5) 2.842(5) 2.848(5) # O23 O25 . 4_476 yes 2.442(3) 2.375(3) 2.408(3) # O23 O35 . 2_656 yes 2.994(3) 2.829(3) 2.911(3) # O23 O35 . 4_476 yes 2.605(3) 2.572(3) 2.589(3) # O23 O16 . 2_666 yes 2.543(5) 2.509(5) 2.526(5) # O23 O27 . 2_656 yes 2.985(3) 2.642(3) 2.815(3) # O33 O24 . 1_565 yes 3.091(6) 2.998(6) 3.044(6) # O33 O25 . 2_666 yes 2.964(7) 2.845(7) 2.905(7) # O33 O25 . 4_476 yes 2.580(7) 2.577(7) 2.578(7) # N3 O16 . 2_656 yes 2.939(5) 2.885(5) 2.912(5) # Fe14 O14 . . yes 2.028(5) 2.007(5) 2.017(5) # Fe14 O14 . 2_657 yes 2.028(5) 2.007(5) 2.017(5) # Fe14 O26 . 1_546 yes 2.038(4) 1.944(4) 1.990(4) # Fe14 O26 . 2_646 yes 2.038(4) 1.944(4) 1.990(4) # P4 O24 . . yes 1.539(4) 1.527(4) 1.533(4) # P4 O34 . . yes 1.556(7) 1.544(6) 1.550(6) # P4 O17 . 3_666 yes 1.519(5) 1.517(5) 1.518(5) # O14 O26 . 1_546 yes 2.693(6) 2.648(6) 2.671(6) # O14 O26 . 2_646 yes 2.681(6) 2.672(6) 2.676(6) # O14 P7 . 3_666 yes 1.518(5) 1.516(5) 1.517(5) # O14 O27 . 3_666 yes 2.537(6) 2.517(6) 2.527(6) # O14 O37 . 3_666 yes 2.510(7) 2.481(7) 2.495(7) # O24 O24 . 2_656 yes 2.995(5) 2.632(5) 2.815(5) # O24 O34 . . yes 2.543(7) 2.517(7) 2.530(7) # O24 Fe16 . . yes 2.038(4) 1.944(4) 1.990(4) # O24 O16 . . yes 2.693(6) 2.648(6) 2.671(6) # O24 O16 . 2_656 yes 2.681(6) 2.672(6) 2.676(6) # O24 O36 . 2_646 yes 2.987(5) 2.822(5) 2.905(5) # O24 O17 . 3_666 yes 2.544(5) 2.524(5) 2.534(5) # O34 O35 . 3_675 yes 2.662(7) 2.649(6) 2.655(7) # O34 O26 . 2_656 yes 2.987(5) 2.822(5) 2.905(5) # O34 O17 . 3_666 yes 2.506(8) 2.477(8) 2.492(8) # Fe15 O15 . . yes 2.044(4) 2.023(4) 2.033(4) # Fe15 O15 . 3_655 yes 2.044(4) 2.023(4) 2.033(4) # Fe15 O27 . 1_545 yes 2.030(3) 1.951(3) 1.990(3) # Fe15 O27 . 3_665 yes 2.030(3) 1.951(3) 1.990(3) # P5 O25 . . yes 1.533(3) 1.520(3) 1.527(3) # P5 O35 . . yes 1.564(4) 1.552(4) 1.558(4) # P5 O16 . 3_665 yes 1.518(5) 1.516(5) 1.517(5) # O15 P6 . 3_665 yes 1.519(5) 1.517(5) 1.518(5) # O15 O26 . 3_665 yes 2.544(5) 2.524(5) 2.534(5) # O15 O36 . 3_665 yes 2.506(8) 2.477(8) 2.492(8) # O15 O27 . 1_545 yes 2.688(5) 2.643(5) 2.665(5) # O25 O25 . 3_665 yes 2.970(4) 2.658(4) 2.816(4) # O25 O35 . . yes 2.553(4) 2.527(4) 2.540(4) # O25 O35 . 3_675 yes 2.956(4) 2.918(4) 2.937(4) # O25 O16 . 3_665 yes 2.537(6) 2.517(6) 2.527(6) # O25 Fe17 . 1_556 yes 2.030(3) 1.951(3) 1.990(3) # O25 O17 . 1_556 yes 2.688(5) 2.643(5) 2.665(5) # O35 O35 . 3_675 yes 2.997(2) 2.997(2) 2.997(2) # O35 O16 . 3_665 yes 2.510(7) 2.481(7) 2.495(7) # Fe16 O16 . . yes 2.028(5) 2.007(5) 2.017(5) # Fe16 O16 . 2_656 yes 2.028(5) 2.007(5) 2.017(5) # P6 O26 . . yes 1.539(4) 1.527(4) 1.533(4) # P6 O36 . . yes 1.556(7) 1.544(6) 1.550(6) # O26 O26 . 2_655 yes 2.995(5) 2.632(5) 2.815(5) # O26 O36 . . yes 2.543(7) 2.517(7) 2.530(7) # O36 O37 . 3_685 yes 2.662(7) 2.649(6) 2.655(7) # Fe17 O17 . . yes 2.044(4) 2.023(4) 2.033(4) # Fe17 O17 . 3_665 yes 2.044(4) 2.023(4) 2.033(4) # P7 O27 . . yes 1.533(3) 1.520(3) 1.526(3) # P7 O37 . . yes 1.564(4) 1.552(4) 1.558(4) # O27 O27 . 3_675 yes 2.970(4) 2.658(4) 2.816(4) # O27 O37 . . yes 2.553(4) 2.527(4) 2.540(4) # O27 O37 . 3_685 yes 2.956(4) 2.918(4) 2.937(4) # O37 O37 . 3_685 yes 2.997(2) 2.997(2) 2.997(2)