#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 28/11/2018' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103 # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # enable this reference if Xshape wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'K Fe2 P2 O11 H5' _chemical_formula_weight 393.8 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yabc' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.7734(3) _cell_length_b 9.6606(2) _cell_length_c 9.7429(5) _cell_angle_alpha 90 _cell_angle_beta 102.447(5) _cell_angle_gamma 90 _cell_volume 898.27(6) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 24862 _cell_measurement_theta_min 3 _cell_measurement_theta_max 36.13 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 2.9117 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 4.101 _exptl_crystal_description 'tabular prismatic' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.8127 _exptl_absorpt_correction_T_max 1.1657 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type 'Xcalibur Oxford Diffraction' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 24862 _diffrn_reflns_theta_min 3 _diffrn_reflns_theta_max 36.13 _diffrn_reflns_theta_full 27.32 _diffrn_measured_fraction_theta_max 0.72 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_unetI/netI 0.0282 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 3105 _reflns_number_gt 2406 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0212 _refine_ls_wR_factor_gt 0.0244 _refine_ls_R_factor_all 0.0359 _refine_ls_wR_factor_ref 0.0256 _refine_ls_goodness_of_fit_ref 1.26 _refine_ls_goodness_of_fit_gt 1.38 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3105 _refine_ls_number_parameters 162 _refine_ls_number_restraints 5 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'refall' _refine_ls_shift/su_max 0.0470 _refine_ls_shift/su_mean 0.0063 _refine_diff_density_max 0.45 _refine_diff_density_min -0.43 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 1820(140) _refine_ls_extinction_expression ? _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 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 '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 ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.36950(3) 0.55121(2) 0.39185(3) Uani 0.00635(8) 4 1 d . . . Fe2 Fe 0.30973(3) 0.22781(2) 0.59694(3) Uani 0.00637(8) 4 1 d . . . P1 P 0.35479(5) 0.52857(4) 0.70932(6) Uani 0.00628(13) 4 1 d . . . P2 P 0.12869(5) 0.32210(4) 0.28933(6) Uani 0.00638(14) 4 1 d . . . O1 O 0.30132(14) 0.59342(12) 0.56359(15) Uani 0.0090(4) 4 1 d . . . O2 O 0.17512(14) 0.12097(12) 0.67454(15) Uani 0.0102(4) 4 1 d . . . O3 O 0.48470(13) 0.49204(12) 0.26103(15) Uani 0.0090(4) 4 1 d . . . O4 O 0.28373(14) 0.38652(11) 0.71593(16) Uani 0.0107(4) 4 1 d . . . O5 O 0.15497(14) 0.26891(13) 0.43987(16) Uani 0.0119(4) 4 1 d . . . O6 O 0.19508(14) 0.46770(11) 0.28534(15) Uani 0.0094(4) 4 1 d . . . O7 O 0.30547(14) 0.72777(12) 0.30558(16) Uani 0.0110(4) 4 1 d . . . O8 O 0.47138(14) 0.16220(12) 0.73492(16) Uani 0.0110(4) 4 1 d . . . OH9 O 0.43865(14) 0.35712(12) 0.49696(16) Uani 0.0083(4) 4 1 d . . . OW10 O 0.34266(20) 0.04668(16) 0.48854(19) Uani 0.0214(6) 4 1 d . . . OW11 O 0.53307(19) 0.15353(15) 0.3099(2) Uani 0.0277(6) 4 1 d . . . K K -0.10101(6) 0.19593(5) 0.51724(7) Uani 0.02750(18) 4 1 d . . . H111 H 0.474(3) 0.103(3) 0.267(3) Uiso 0.032(4) 4 1 d . . . H91 H 0.459(3) 0.313(3) 0.446(3) Uiso 0.032(4) 4 1 d . . . H101 H 0.387(3) -0.005(3) 0.530(3) Uiso 0.032(4) 4 1 d . . . H112 H 0.600(3) 0.144(3) 0.280(3) Uiso 0.032(4) 4 1 d . . . H102 H 0.328(3) 0.026(3) 0.407(3) Uiso 0.032(4) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Fe1 Fe 0.00549(12) 0.00729(9) 0.00598(16) 0.00030(8) 0.00057(12) 0.00032(9) Fe2 Fe 0.00593(12) 0.00695(9) 0.00585(16) -0.00032(8) 0.00043(12) 0.00058(9) P1 P 0.0066(2) 0.00642(15) 0.0060(3) 0.00017(13) 0.0017(2) -0.00095(16) P2 P 0.0061(2) 0.00631(15) 0.0059(3) -0.00072(13) -0.0006(2) 0.00030(16) O1 O 0.0090(6) 0.0117(5) 0.0060(8) 0.0024(4) 0.0006(6) 0.0018(5) O2 O 0.0105(7) 0.0122(5) 0.0080(8) -0.0021(4) 0.0018(6) 0.0045(5) O3 O 0.0068(6) 0.0131(5) 0.0070(8) 0.0019(4) 0.0011(6) -0.0009(5) O4 O 0.0123(7) 0.0082(5) 0.0128(8) -0.0017(4) 0.0057(7) -0.0008(5) O5 O 0.0092(7) 0.0172(5) 0.0075(8) -0.0023(5) -0.0018(7) 0.0041(5) O6 O 0.0099(6) 0.0076(5) 0.0093(8) -0.0019(4) -0.0012(6) 0.0007(5) O7 O 0.0096(7) 0.0097(5) 0.0140(8) 0.0014(4) 0.0031(7) 0.0045(5) O8 O 0.0068(6) 0.0120(5) 0.0122(8) -0.0003(4) -0.0025(7) 0.0020(5) OH9 O 0.0079(6) 0.0088(5) 0.0084(8) -0.0001(4) 0.0023(6) -0.0008(5) OW10 O 0.0329(11) 0.0206(7) 0.0088(9) 0.0123(6) 0.0001(9) -0.0035(6) OW11 O 0.0232(9) 0.0192(7) 0.0453(13) -0.0089(6) 0.0176(10) -0.0102(7) K K 0.0203(3) 0.0342(2) 0.0271(3) 0.00638(19) 0.0031(3) 0.0037(2) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY 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_distance _geom_bond_publ_flag Fe1 O1 . . 1.9724(16) ? Fe1 O3 . . 1.9590(15) ? Fe1 O6 . . 1.9675(13) ? Fe1 O7 . . 1.9444(12) ? Fe1 OH9 . . 2.1732(12) ? Fe1 OH9 . 3_666 2.1443(13) ? Fe1 H91 . . 2.48(3) ? Fe1 H91 . 3_666 2.42(3) ? Fe2 O2 . . 1.9485(15) ? Fe2 O4 . . 1.9714(13) ? Fe2 O5 . . 1.9467(13) ? Fe2 O8 . . 1.9467(13) ? Fe2 OH9 . . 2.1508(15) ? Fe2 OW10 . . 2.1041(17) ? Fe2 H91 . . 2.43(3) ? Fe2 H101 . . 2.50(3) ? Fe2 H102 . . 2.72(3) ? P1 O1 . . 1.5368(14) ? P1 O2 . 2_556 1.5183(15) ? P1 O3 . 3_666 1.5455(14) ? P1 O4 . . 1.5456(12) ? P1 OH9 . . 2.9029(16) ? P1 H91 . 3_666 3.02(3) ? P2 O5 . . 1.5227(16) ? P2 O6 . . 1.5530(12) ? P2 O7 . 2_545 1.5349(16) ? P2 O8 . 4_454 1.5220(14) ? P2 H111 . 2_555 2.90(3) ? P2 H102 . 2_555 2.84(3) ? O1 O2 . 2_556 2.526(2) ? O1 O3 . 3_666 2.5366(17) ? O1 O4 . . 2.5175(18) ? O1 O6 . . 2.9477(19) ? O1 O7 . . 2.837(2) ? O1 OH9 . . 2.7946(18) ? O1 OH9 . 3_666 2.771(2) ? O1 OW11 . 3_666 3.042(2) ? O1 K . 3_566 2.8159(13) ? O2 O3 . 4_455 2.458(2) ? O2 O4 . . 2.7724(16) ? O2 O4 . 2_546 2.4990(17) ? O2 O5 . . 2.667(2) ? O2 O8 . . 2.8556(19) ? O2 OW10 . . 2.786(3) ? O2 OW11 . 4_455 3.033(2) ? O2 K . . 2.8936(14) ? O3 O4 . 3_666 2.5159(18) ? O3 O6 . . 2.900(2) ? O3 O7 . . 2.9616(18) ? O3 OH9 . . 2.763(2) ? O3 OH9 . 3_666 2.7355(19) ? O3 K . 4_554 2.9636(14) ? O4 O5 . . 2.941(2) ? O4 O8 . . 2.8192(17) ? O4 OH9 . . 2.884(2) ? O4 OW11 . 4_455 2.821(3) ? O4 K . 4_555 3.0159(16) ? O5 O6 . . 2.5224(19) ? O5 O7 . 2_545 2.535(2) ? O5 O8 . 4_454 2.4708(18) ? O5 OH9 . . 2.8386(19) ? O5 OW10 . . 2.797(2) ? O5 K . . 2.8525(16) ? O6 O7 . . 2.7247(16) ? O6 O7 . 2_545 2.4810(17) ? O6 O8 . 4_454 2.4765(18) ? O6 OH9 . . 2.9906(18) ? O6 OW10 . 2_555 2.723(2) ? O6 OW11 . 2_555 2.857(2) ? O7 O8 . 3_666 2.532(2) ? O7 OH9 . 3_666 2.9246(18) ? O7 K . 3_566 3.0006(17) ? O8 OH9 . . 2.950(2) ? O8 OW10 . . 2.700(2) ? OH9 OH9 . 3_666 3.0054(17) ? OH9 OW11 . . 2.961(2) ? OH9 H91 . . 0.71(3) ? OW10 OW11 . . 2.993(3) ? OW10 OW11 . 3_656 2.836(2) ? OW10 H101 . . 0.72(3) ? OW10 H102 . . 0.80(3) ? OW11 H111 . . 0.80(3) ? OW11 H112 . . 0.78(3) ? H111 H91 . . 2.70(4) ? H111 H101 . . 3.05(4) ? H111 H112 . . 1.27(4) ? H111 H102 . . 2.30(5) ? H91 H112 . . 2.86(4) ? H101 H101 . 3_656 2.41(4) ? H101 H112 . 3_656 2.27(4) ? H101 H102 . . 1.24(4) ? H101 H102 . 3_656 2.73(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Fe1 O3 . . . 163.51(5) ? O1 Fe1 O6 . . . 96.86(6) ? O1 Fe1 O7 . . . 92.82(6) ? O1 Fe1 OH9 . . . 84.62(5) ? O1 Fe1 OH9 . . 3_666 84.52(6) ? O1 Fe1 H91 . . . 100.3(7) ? O1 Fe1 H91 . . 3_666 69.4(8) ? O3 Fe1 O6 . . . 95.24(6) ? O3 Fe1 O7 . . . 98.70(6) ? O3 Fe1 OH9 . . . 83.73(6) ? O3 Fe1 OH9 . . 3_666 83.49(6) ? O3 Fe1 H91 . . . 69.0(7) ? O3 Fe1 H91 . . 3_666 99.7(8) ? O6 Fe1 O7 . . . 88.29(5) ? O6 Fe1 OH9 . . . 92.34(5) ? O6 Fe1 OH9 . . 3_666 178.54(7) ? O6 Fe1 H91 . . . 87.7(6) ? O6 Fe1 H91 . . 3_666 164.5(7) ? O7 Fe1 OH9 . . . 177.42(6) ? O7 Fe1 OH9 . . 3_666 91.20(5) ? O7 Fe1 H91 . . . 166.6(7) ? O7 Fe1 H91 . . 3_666 85.4(6) ? OH9 Fe1 OH9 . . 3_666 88.23(5) ? OH9 Fe1 H91 . . . 15.9(7) ? OH9 Fe1 H91 . . 3_666 93.4(6) ? OH9 Fe1 H91 3_666 . . 92.5(6) ? OH9 Fe1 H91 3_666 . 3_666 16.6(7) ? H91 Fe1 H91 . . 3_666 101.5(9) ? O2 Fe2 O4 . . . 90.02(6) ? O2 Fe2 O5 . . . 86.44(6) ? O2 Fe2 O8 . . . 94.30(6) ? O2 Fe2 OH9 . . . 173.64(5) ? O2 Fe2 OW10 . . . 86.75(7) ? O2 Fe2 H91 . . . 163.6(6) ? O2 Fe2 H101 . . . 83.8(7) ? O2 Fe2 H102 . . . 91.8(7) ? O4 Fe2 O5 . . . 97.29(6) ? O4 Fe2 O8 . . . 92.03(6) ? O4 Fe2 OH9 . . . 88.68(6) ? O4 Fe2 OW10 . . . 174.26(6) ? O4 Fe2 H91 . . . 105.2(6) ? O4 Fe2 H101 . . . 159.5(6) ? O4 Fe2 H102 . . . 173.3(6) ? O5 Fe2 O8 . . . 170.66(6) ? O5 Fe2 OH9 . . . 87.55(6) ? O5 Fe2 OW10 . . . 87.25(6) ? O5 Fe2 H91 . . . 85.6(6) ? O5 Fe2 H101 . . . 101.7(6) ? O5 Fe2 H102 . . . 76.4(6) ? O8 Fe2 OH9 . . . 91.97(5) ? O8 Fe2 OW10 . . . 83.49(6) ? O8 Fe2 H91 . . . 91.3(6) ? O8 Fe2 H101 . . . 69.1(6) ? O8 Fe2 H102 . . . 94.2(6) ? OH9 Fe2 OW10 . . . 95.03(6) ? OH9 Fe2 H91 . . . 16.5(6) ? OH9 Fe2 H101 . . . 99.5(7) ? OH9 Fe2 H102 . . . 88.8(6) ? OW10 Fe2 H91 . . . 78.6(6) ? OW10 Fe2 H101 . . . 15.0(6) ? OW10 Fe2 H102 . . . 12.3(6) ? H91 Fe2 H101 . . . 83.8(10) ? H91 Fe2 H102 . . . 72.4(9) ? H101 Fe2 H102 . . . 27.1(8) ? O1 P1 O2 . . 2_556 111.54(7) ? O1 P1 O3 . . 3_666 110.76(8) ? O1 P1 O4 . . . 109.52(7) ? O1 P1 OH9 . . . 70.50(6) ? O1 P1 H91 . . 3_666 56.7(5) ? O2 P1 O3 2_556 . 3_666 106.69(7) ? O2 P1 O4 2_556 . . 109.30(8) ? O2 P1 OH9 2_556 . . 174.82(6) ? O2 P1 H91 2_556 . 3_666 108.0(5) ? O3 P1 O4 3_666 . . 108.96(7) ? O3 P1 OH9 3_666 . . 68.20(6) ? O3 P1 H91 3_666 . 3_666 57.5(5) ? O4 P1 OH9 . . . 73.83(7) ? O4 P1 H91 . . 3_666 142.6(5) ? OH9 P1 H91 . . 3_666 68.8(5) ? O5 P2 O6 . . . 110.19(8) ? O5 P2 O7 . . 2_545 111.98(8) ? O5 P2 O8 . . 4_454 108.49(9) ? O5 P2 H111 . . 2_555 118.6(6) ? O5 P2 H102 . . 2_555 149.8(5) ? O6 P2 O7 . . 2_545 106.92(8) ? O6 P2 O8 . . 4_454 107.29(7) ? O6 P2 H111 . . 2_555 43.9(6) ? O6 P2 H102 . . 2_555 39.8(5) ? O7 P2 O8 2_545 . 4_454 111.87(8) ? O7 P2 H111 2_545 . 2_555 127.8(6) ? O7 P2 H102 2_545 . 2_555 82.1(6) ? O8 P2 H111 4_454 . 2_555 63.8(5) ? O8 P2 H102 4_454 . 2_555 89.0(6) ? H111 P2 H102 2_555 . 2_555 47.2(9) ? Fe1 O1 P1 . . . 126.14(8) ? Fe1 O1 O2 . . 2_556 154.79(7) ? Fe1 O1 O3 . . 3_666 97.12(6) ? Fe1 O1 O4 . . . 114.49(6) ? Fe1 O1 O6 . . . 41.50(4) ? Fe1 O1 O7 . . . 43.20(4) ? Fe1 O1 OH9 . . . 50.74(4) ? Fe1 O1 OH9 . . 3_666 50.37(4) ? Fe1 O1 OW11 . . 3_666 105.21(7) ? Fe1 O1 K . . 3_566 104.70(5) ? Fe1 O1 H91 . . 3_666 63.7(6) ? Fe1 O1 H112 . . 3_666 118.4(6) ? P1 O1 O2 . . 2_556 33.99(5) ? P1 O1 O3 . . 3_666 34.73(5) ? P1 O1 O4 . . . 35.36(4) ? P1 O1 O6 . . . 131.60(6) ? P1 O1 O7 . . . 159.75(8) ? P1 O1 OH9 . . . 78.28(6) ? P1 O1 OH9 . . 3_666 97.02(7) ? P1 O1 OW11 . . 3_666 84.72(6) ? P1 O1 K . . 3_566 129.08(8) ? P1 O1 H91 . . 3_666 92.7(6) ? P1 O1 H112 . . 3_666 82.4(5) ? O2 O1 O3 2_556 . 3_666 58.09(5) ? O2 O1 O4 2_556 . . 59.41(5) ? O2 O1 O6 2_556 . . 155.46(7) ? O2 O1 O7 2_556 . . 146.22(6) ? O2 O1 OH9 2_556 . . 112.14(6) ? O2 O1 OH9 2_556 . 3_666 107.98(6) ? O2 O1 OW11 2_556 . 3_666 65.25(6) ? O2 O1 K 2_556 . 3_566 96.48(5) ? O2 O1 H91 2_556 . 3_666 96.7(6) ? O2 O1 H112 2_556 . 3_666 56.6(6) ? O3 O1 O4 3_666 . . 59.71(5) ? O3 O1 O6 3_666 . . 124.14(6) ? O3 O1 O7 3_666 . . 125.35(7) ? O3 O1 OH9 3_666 . . 61.52(5) ? O3 O1 OH9 3_666 . 3_666 62.54(5) ? O3 O1 OW11 3_666 . 3_666 72.49(5) ? O3 O1 K 3_666 . 3_566 147.80(6) ? O3 O1 H91 3_666 . 3_666 60.5(6) ? O3 O1 H112 3_666 . 3_666 78.8(5) ? O4 O1 O6 . . . 99.19(5) ? O4 O1 O7 . . . 154.35(7) ? O4 O1 OH9 . . . 65.52(5) ? O4 O1 OH9 . . 3_666 116.40(6) ? O4 O1 OW11 . . 3_666 119.80(7) ? O4 O1 K . . 3_566 127.37(7) ? O4 O1 H91 . . 3_666 119.2(6) ? O4 O1 H112 . . 3_666 115.2(6) ? O6 O1 O7 . . . 56.16(4) ? O6 O1 OH9 . . . 62.70(5) ? O6 O1 OH9 . . 3_666 91.87(6) ? O6 O1 OW11 . . 3_666 139.02(7) ? O6 O1 K . . 3_566 87.40(4) ? O6 O1 H91 . . 3_666 104.9(6) ? O6 O1 H112 . . 3_666 145.5(6) ? O7 O1 OH9 . . . 93.93(6) ? O7 O1 OH9 . . 3_666 62.85(5) ? O7 O1 OW11 . . 3_666 83.31(6) ? O7 O1 K . . 3_566 64.12(4) ? O7 O1 H91 . . 3_666 67.2(6) ? O7 O1 H112 . . 3_666 90.0(6) ? OH9 O1 OH9 . . 3_666 65.36(5) ? OH9 O1 OW11 . . 3_666 120.69(6) ? OH9 O1 K . . 3_566 149.90(6) ? OH9 O1 H91 . . 3_666 77.8(6) ? OH9 O1 H112 . . 3_666 133.6(5) ? OH9 O1 OW11 3_666 . 3_666 61.03(5) ? OH9 O1 K 3_666 . 3_566 115.47(5) ? OH9 O1 H91 3_666 . 3_666 14.5(6) ? OH9 O1 H112 3_666 . 3_666 75.9(6) ? OW11 O1 K 3_666 . 3_566 79.03(4) ? OW11 O1 H91 3_666 . 3_666 46.6(6) ? OW11 O1 H112 3_666 . 3_666 14.8(6) ? K O1 H91 3_566 . 3_666 108.9(6) ? K O1 H112 3_566 . 3_666 70.1(5) ? H91 O1 H112 3_666 . 3_666 61.4(9) ? Fe2 O2 P1 . . 2_546 148.78(8) ? Fe2 O2 O1 . . 2_546 121.71(6) ? Fe2 O2 O3 . . 4_455 173.10(7) ? Fe2 O2 O4 . . . 45.32(4) ? Fe2 O2 O4 . . 2_546 125.86(7) ? Fe2 O2 O5 . . . 46.75(4) ? Fe2 O2 O8 . . . 42.83(4) ? Fe2 O2 OW10 . . . 48.95(5) ? Fe2 O2 OW11 . . 4_455 101.47(6) ? Fe2 O2 K . . . 107.01(5) ? Fe2 O2 H101 . . . 56.0(5) ? Fe2 O2 H112 . . 4_455 87.8(7) ? P1 O2 O1 2_546 . 2_546 34.47(4) ? P1 O2 O3 2_546 . 4_455 37.04(5) ? P1 O2 O4 2_546 . . 124.39(8) ? P1 O2 O4 2_546 . 2_546 35.71(5) ? P1 O2 O5 2_546 . . 164.44(8) ? P1 O2 O8 2_546 . . 106.14(7) ? P1 O2 OW10 2_546 . . 124.61(7) ? P1 O2 OW11 2_546 . 4_455 85.33(7) ? P1 O2 K 2_546 . . 103.56(7) ? P1 O2 H101 2_546 . . 112.0(5) ? P1 O2 H112 2_546 . 4_455 95.9(7) ? O1 O2 O3 2_546 . 4_455 61.17(6) ? O1 O2 O4 2_546 . . 90.11(6) ? O1 O2 O4 2_546 . 2_546 60.13(5) ? O1 O2 O5 2_546 . . 153.65(6) ? O1 O2 O8 2_546 . . 86.50(6) ? O1 O2 OW10 2_546 . . 133.76(7) ? O1 O2 OW11 2_546 . 4_455 65.62(6) ? O1 O2 K 2_546 . . 115.65(6) ? O1 O2 H101 2_546 . . 120.7(5) ? O1 O2 H112 2_546 . 4_455 71.0(6) ? O3 O2 O4 4_455 . . 130.96(7) ? O3 O2 O4 4_455 . 2_546 61.00(5) ? O3 O2 O5 4_455 . . 127.62(7) ? O3 O2 O8 4_455 . . 143.16(7) ? O3 O2 OW10 4_455 . . 134.69(7) ? O3 O2 OW11 4_455 . 4_455 73.66(6) ? O3 O2 K 4_455 . . 66.68(4) ? O3 O2 H101 4_455 . . 129.1(5) ? O3 O2 H112 4_455 . 4_455 87.5(7) ? O4 O2 O4 . . 2_546 139.04(6) ? O4 O2 O5 . . . 65.42(5) ? O4 O2 O8 . . . 60.10(4) ? O4 O2 OW10 . . . 94.17(6) ? O4 O2 OW11 . . 4_455 57.92(5) ? O4 O2 K . . . 97.45(4) ? O4 O2 H101 . . . 99.3(5) ? O4 O2 H112 . . 4_455 44.1(7) ? O4 O2 O5 2_546 . . 145.79(8) ? O4 O2 O8 2_546 . . 88.61(5) ? O4 O2 OW10 2_546 . . 88.92(6) ? O4 O2 OW11 2_546 . 4_455 120.79(8) ? O4 O2 K 2_546 . . 119.93(6) ? O4 O2 H101 2_546 . . 76.7(5) ? O4 O2 H112 2_546 . 4_455 130.0(7) ? O5 O2 O8 . . . 89.20(6) ? O5 O2 OW10 . . . 61.68(6) ? O5 O2 OW11 . . 4_455 91.81(6) ? O5 O2 K . . . 61.56(4) ? O5 O2 H101 . . . 75.2(5) ? O5 O2 H112 . . 4_455 84.1(6) ? O8 O2 OW10 . . . 57.17(5) ? O8 O2 OW11 . . 4_455 110.43(6) ? O8 O2 K . . . 149.62(6) ? O8 O2 H101 . . . 51.9(5) ? O8 O2 H112 . . 4_455 98.8(6) ? OW10 O2 OW11 . . 4_455 148.88(7) ? OW10 O2 K . . . 109.38(6) ? OW10 O2 H101 . . . 13.7(5) ? OW10 O2 H112 . . 4_455 136.0(7) ? OW11 O2 K 4_455 . . 65.70(4) ? OW11 O2 H101 4_455 . . 157.2(5) ? OW11 O2 H112 4_455 . 4_455 13.9(7) ? K O2 H101 . . . 120.7(5) ? K O2 H112 . . 4_455 71.8(6) ? H101 O2 H112 . . 4_455 143.3(8) ? Fe1 O3 P1 . . 3_666 128.21(8) ? Fe1 O3 O1 . . 3_666 99.36(7) ? Fe1 O3 O2 . . 4_554 159.47(7) ? Fe1 O3 O4 . . 3_666 115.98(6) ? Fe1 O3 O6 . . . 42.49(4) ? Fe1 O3 O7 . . . 40.47(4) ? Fe1 O3 OH9 . . . 51.44(4) ? Fe1 O3 OH9 . . 3_666 51.15(4) ? Fe1 O3 K . . 4_554 126.69(6) ? Fe1 O3 H91 . . . 65.2(7) ? P1 O3 O1 3_666 . 3_666 34.51(5) ? P1 O3 O2 3_666 . 4_554 36.28(5) ? P1 O3 O4 3_666 . 3_666 35.52(4) ? P1 O3 O6 3_666 . . 160.63(8) ? P1 O3 O7 3_666 . . 132.86(7) ? P1 O3 OH9 3_666 . . 97.15(7) ? P1 O3 OH9 3_666 . 3_666 80.16(6) ? P1 O3 K 3_666 . 4_554 99.85(7) ? P1 O3 H91 3_666 . . 91.7(7) ? O1 O3 O2 3_666 . 4_554 60.74(5) ? O1 O3 O4 3_666 . 3_666 59.77(5) ? O1 O3 O6 3_666 . . 126.58(7) ? O1 O3 O7 3_666 . . 125.40(6) ? O1 O3 OH9 3_666 . . 62.90(5) ? O1 O3 OH9 3_666 . 3_666 63.89(5) ? O1 O3 K 3_666 . 4_554 112.95(5) ? O1 O3 H91 3_666 . . 59.6(6) ? O2 O3 O4 4_554 . 3_666 60.31(5) ? O2 O3 O6 4_554 . . 144.72(6) ? O2 O3 O7 4_554 . . 155.13(7) ? O2 O3 OH9 4_554 . . 110.30(6) ? O2 O3 OH9 4_554 . 3_666 116.44(6) ? O2 O3 K 4_554 . 4_554 63.72(4) ? O2 O3 H91 4_554 . . 97.9(7) ? O4 O3 O6 3_666 . . 154.89(6) ? O4 O3 O7 3_666 . . 100.22(5) ? O4 O3 OH9 3_666 . . 116.78(6) ? O4 O3 OH9 3_666 . 3_666 66.47(5) ? O4 O3 K 3_666 . 4_554 116.79(7) ? O4 O3 H91 3_666 . . 118.4(6) ? O6 O3 O7 . . . 55.38(4) ? O6 O3 OH9 . . . 63.70(5) ? O6 O3 OH9 . . 3_666 93.64(6) ? O6 O3 K . . 4_554 84.47(4) ? O6 O3 H91 . . . 69.0(7) ? O7 O3 OH9 . . . 91.91(6) ? O7 O3 OH9 . . 3_666 61.62(5) ? O7 O3 K . . 4_554 120.98(5) ? O7 O3 H91 . . . 105.5(7) ? OH9 O3 OH9 . . 3_666 66.27(5) ? OH9 O3 K . . 4_554 108.01(5) ? OH9 O3 H91 . . . 14.7(6) ? OH9 O3 K 3_666 . 4_554 174.16(6) ? OH9 O3 H91 3_666 . . 78.5(6) ? K O3 H91 4_554 . . 95.6(6) ? Fe2 O4 P1 . . . 123.37(10) ? Fe2 O4 O1 . . . 103.70(7) ? Fe2 O4 O2 . . . 44.65(4) ? Fe2 O4 O2 . . 2_556 157.93(8) ? Fe2 O4 O3 . . 3_666 100.82(7) ? Fe2 O4 O5 . . . 41.04(4) ? Fe2 O4 O8 . . . 43.64(4) ? Fe2 O4 OH9 . . . 48.21(4) ? Fe2 O4 OW11 . . 4_455 108.37(6) ? Fe2 O4 K . . 4_555 107.37(5) ? Fe2 O4 H112 . . 4_455 107.5(8) ? P1 O4 O1 . . . 35.12(5) ? P1 O4 O2 . . . 167.66(10) ? P1 O4 O2 . . 2_556 34.99(5) ? P1 O4 O3 . . 3_666 35.52(4) ? P1 O4 O5 . . . 114.36(8) ? P1 O4 O8 . . . 113.17(7) ? P1 O4 OH9 . . . 75.19(7) ? P1 O4 OW11 . . 4_455 124.39(8) ? P1 O4 K . . 4_555 101.43(6) ? P1 O4 H112 . . 4_455 124.9(8) ? O1 O4 O2 . . . 136.18(7) ? O1 O4 O2 . . 2_556 60.46(5) ? O1 O4 O3 . . 3_666 60.52(5) ? O1 O4 O5 . . . 80.66(6) ? O1 O4 O8 . . . 121.53(7) ? O1 O4 OH9 . . . 61.87(5) ? O1 O4 OW11 . . 4_455 118.34(6) ? O1 O4 K . . 4_555 136.46(5) ? O1 O4 H112 . . 4_455 118.0(8) ? O2 O4 O2 . . 2_556 157.23(8) ? O2 O4 O3 . . 3_666 138.88(7) ? O2 O4 O5 . . . 55.57(5) ? O2 O4 O8 . . . 61.41(4) ? O2 O4 OH9 . . . 92.69(6) ? O2 O4 OW11 . . 4_455 65.68(5) ? O2 O4 K . . 4_555 87.03(5) ? O2 O4 H112 . . 4_455 65.0(8) ? O2 O4 O3 2_556 . 3_666 58.69(5) ? O2 O4 O5 2_556 . . 137.60(6) ? O2 O4 O8 2_556 . . 128.76(6) ? O2 O4 OH9 2_556 . . 110.08(6) ? O2 O4 OW11 2_556 . 4_455 93.26(7) ? O2 O4 K 2_556 . 4_555 80.31(5) ? O2 O4 H112 2_556 . 4_455 94.1(8) ? O3 O4 O5 3_666 . . 117.46(7) ? O3 O4 O8 3_666 . . 78.03(5) ? O3 O4 OH9 3_666 . . 60.42(5) ? O3 O4 OW11 3_666 . 4_455 149.60(7) ? O3 O4 K 3_666 . 4_555 84.04(5) ? O3 O4 H112 3_666 . 4_455 150.7(8) ? O5 O4 O8 . . . 84.67(5) ? O5 O4 OH9 . . . 58.32(5) ? O5 O4 OW11 . . 4_455 90.77(6) ? O5 O4 K . . 4_555 141.68(5) ? O5 O4 H112 . . 4_455 89.5(8) ? O8 O4 OH9 . . . 62.29(5) ? O8 O4 OW11 . . 4_455 118.13(6) ? O8 O4 K . . 4_555 68.40(4) ? O8 O4 H112 . . 4_455 118.1(8) ? OH9 O4 OW11 . . 4_455 149.06(7) ? OH9 O4 K . . 4_555 123.27(5) ? OH9 O4 H112 . . 4_455 147.8(8) ? OW11 O4 K 4_455 . 4_555 79.41(6) ? OW11 O4 H112 4_455 . 4_455 1.3(8) ? K O4 H112 4_555 . 4_455 80.5(8) ? Fe2 O5 P2 . . . 140.10(10) ? Fe2 O5 O2 . . . 46.81(4) ? Fe2 O5 O4 . . . 41.67(4) ? Fe2 O5 O6 . . . 115.47(7) ? Fe2 O5 O7 . . 2_545 117.32(7) ? Fe2 O5 O8 . . 4_454 174.93(8) ? Fe2 O5 OH9 . . . 49.20(4) ? Fe2 O5 OW10 . . . 48.71(5) ? Fe2 O5 K . . . 108.60(7) ? Fe2 O5 H91 . . . 54.0(5) ? Fe2 O5 H102 . . . 63.7(5) ? P2 O5 O2 . . . 166.50(8) ? P2 O5 O4 . . . 134.47(7) ? P2 O5 O6 . . . 35.30(4) ? P2 O5 O7 . . 2_545 34.16(5) ? P2 O5 O8 . . 4_454 35.75(5) ? P2 O5 OH9 . . . 92.42(7) ? P2 O5 OW10 . . . 112.99(9) ? P2 O5 K . . . 111.25(7) ? P2 O5 H91 . . . 86.1(5) ? P2 O5 H102 . . . 98.4(5) ? O2 O5 O4 . . . 59.01(5) ? O2 O5 O6 . . . 158.01(7) ? O2 O5 O7 . . 2_545 136.60(6) ? O2 O5 O8 . . 4_454 138.04(7) ? O2 O5 OH9 . . . 95.99(6) ? O2 O5 OW10 . . . 61.24(6) ? O2 O5 K . . . 63.13(5) ? O2 O5 H91 . . . 99.7(5) ? O2 O5 H102 . . . 74.2(6) ? O4 O5 O6 . . . 99.25(6) ? O4 O5 O7 . . 2_545 143.24(7) ? O4 O5 O8 . . 4_454 136.72(6) ? O4 O5 OH9 . . . 59.83(5) ? O4 O5 OW10 . . . 90.33(6) ? O4 O5 K . . . 94.62(6) ? O4 O5 H91 . . . 72.4(5) ? O4 O5 H102 . . . 105.4(5) ? O6 O5 O7 . . 2_545 58.76(5) ? O6 O5 O8 . . 4_454 59.46(5) ? O6 O5 OH9 . . . 67.51(5) ? O6 O5 OW10 . . . 120.33(8) ? O6 O5 K . . . 127.15(6) ? O6 O5 H91 . . . 67.8(5) ? O6 O5 H102 . . . 112.0(6) ? O7 O5 O8 2_545 . 4_454 60.77(6) ? O7 O5 OH9 2_545 . . 83.73(6) ? O7 O5 OW10 2_545 . . 79.15(6) ? O7 O5 K 2_545 . . 122.10(6) ? O7 O5 H91 2_545 . . 71.9(5) ? O7 O5 H102 2_545 . . 64.2(5) ? O8 O5 OH9 4_454 . . 125.87(7) ? O8 O5 OW10 4_454 . . 132.78(7) ? O8 O5 K 4_454 . . 75.80(5) ? O8 O5 H91 4_454 . . 121.6(5) ? O8 O5 H102 4_454 . . 117.4(5) ? OH9 O5 OW10 . . . 67.67(5) ? OH9 O5 K . . . 153.84(7) ? OH9 O5 H91 . . . 13.7(5) ? OH9 O5 H102 . . . 72.7(6) ? OW10 O5 K . . . 110.24(6) ? OW10 O5 H91 . . . 59.6(5) ? OW10 O5 H102 . . . 15.8(5) ? K O5 H91 . . . 162.6(5) ? K O5 H102 . . . 112.8(6) ? H91 O5 H102 . . . 61.7(8) ? Fe1 O6 P2 . . . 132.64(8) ? Fe1 O6 O1 . . . 41.63(4) ? Fe1 O6 O3 . . . 42.27(4) ? Fe1 O6 O5 . . . 103.05(6) ? Fe1 O6 O7 . . . 45.51(4) ? Fe1 O6 O7 . . 2_545 120.42(6) ? Fe1 O6 O8 . . 4_454 160.03(9) ? Fe1 O6 OH9 . . . 46.56(3) ? Fe1 O6 OW10 . . 2_555 108.72(7) ? Fe1 O6 OW11 . . 2_555 116.13(6) ? Fe1 O6 H111 . . 2_555 115.2(7) ? Fe1 O6 H101 . . 2_555 120.7(6) ? Fe1 O6 H102 . . 2_555 107.5(9) ? P2 O6 O1 . . . 114.61(8) ? P2 O6 O3 . . . 119.72(7) ? P2 O6 O5 . . . 34.51(5) ? P2 O6 O7 . . . 173.95(10) ? P2 O6 O7 . . 2_545 36.29(5) ? P2 O6 O8 . . 4_454 35.93(4) ? P2 O6 OH9 . . . 86.21(6) ? P2 O6 OW10 . . 2_555 108.01(7) ? P2 O6 OW11 . . 2_555 106.03(7) ? P2 O6 H111 . . 2_555 105.0(8) ? P2 O6 H101 . . 2_555 94.9(5) ? P2 O6 H102 . . 2_555 109.0(8) ? O1 O6 O3 . . . 83.41(5) ? O1 O6 O5 . . . 80.45(6) ? O1 O6 O7 . . . 59.87(5) ? O1 O6 O7 . . 2_545 133.36(6) ? O1 O6 O8 . . 4_454 120.81(7) ? O1 O6 OH9 . . . 56.14(4) ? O1 O6 OW10 . . 2_555 137.08(6) ? O1 O6 OW11 . . 2_555 97.78(6) ? O1 O6 H111 . . 2_555 94.2(8) ? O1 O6 H101 . . 2_555 149.8(5) ? O1 O6 H102 . . 2_555 136.1(8) ? O3 O6 O5 . . . 112.98(6) ? O3 O6 O7 . . . 63.45(5) ? O3 O6 O7 . . 2_545 88.49(6) ? O3 O6 O8 . . 4_454 149.34(7) ? O3 O6 OH9 . . . 55.90(5) ? O3 O6 OW10 . . 2_555 79.96(6) ? O3 O6 OW11 . . 2_555 129.02(6) ? O3 O6 H111 . . 2_555 131.8(8) ? O3 O6 H101 . . 2_555 87.6(6) ? O3 O6 H102 . . 2_555 78.9(9) ? O5 O6 O7 . . . 140.26(7) ? O5 O6 O7 . . 2_545 60.87(6) ? O5 O6 O8 . . 4_454 59.24(5) ? O5 O6 OH9 . . . 61.29(5) ? O5 O6 OW10 . . 2_555 142.43(7) ? O5 O6 OW11 . . 2_555 117.47(7) ? O5 O6 H111 . . 2_555 114.0(9) ? O5 O6 H101 . . 2_555 129.3(5) ? O5 O6 H102 . . 2_555 143.4(8) ? O7 O6 O7 . . 2_545 149.06(8) ? O7 O6 O8 . . 4_454 143.18(6) ? O7 O6 OH9 . . . 92.04(5) ? O7 O6 OW10 . . 2_555 77.32(6) ? O7 O6 OW11 . . 2_555 73.34(5) ? O7 O6 H111 . . 2_555 73.8(8) ? O7 O6 H101 . . 2_555 90.4(5) ? O7 O6 H102 . . 2_555 76.3(8) ? O7 O6 O8 2_545 . 4_454 61.44(5) ? O7 O6 OH9 2_545 . . 81.52(5) ? O7 O6 OW10 2_545 . 2_555 85.55(6) ? O7 O6 OW11 2_545 . 2_555 121.98(6) ? O7 O6 H111 2_545 . 2_555 123.8(7) ? O7 O6 H101 2_545 . 2_555 74.8(5) ? O7 O6 H102 2_545 . 2_555 86.1(8) ? O8 O6 OH9 4_454 . . 119.56(6) ? O8 O6 OW10 4_454 . 2_555 91.16(7) ? O8 O6 OW11 4_454 . 2_555 70.13(5) ? O8 O6 H111 4_454 . 2_555 69.4(8) ? O8 O6 H101 4_454 . 2_555 79.3(6) ? O8 O6 H102 4_454 . 2_555 92.4(9) ? OH9 O6 OW10 . . 2_555 134.05(8) ? OH9 O6 OW11 . . 2_555 153.88(7) ? OH9 O6 H111 . . 2_555 150.0(8) ? OH9 O6 H101 . . 2_555 137.0(6) ? OH9 O6 H102 . . 2_555 133.2(9) ? OW10 O6 OW11 2_555 . 2_555 64.81(7) ? OW10 O6 H111 2_555 . 2_555 69.5(9) ? OW10 O6 H101 2_555 . 2_555 13.2(5) ? OW10 O6 H102 2_555 . 2_555 1.2(9) ? OW11 O6 H111 2_555 . 2_555 4.7(9) ? OW11 O6 H101 2_555 . 2_555 66.2(6) ? OW11 O6 H102 2_555 . 2_555 65.3(9) ? H111 O6 H101 2_555 . 2_555 70.8(10) ? H111 O6 H102 2_555 . 2_555 70.0(13) ? H101 O6 H102 2_555 . 2_555 14.3(10) ? Fe1 O7 P2 . . 2_555 130.06(9) ? Fe1 O7 O1 . . . 43.98(4) ? Fe1 O7 O3 . . . 40.83(4) ? Fe1 O7 O5 . . 2_555 116.43(7) ? Fe1 O7 O6 . . . 46.20(4) ? Fe1 O7 O6 . . 2_555 161.74(7) ? Fe1 O7 O8 . . 3_666 103.17(6) ? Fe1 O7 OH9 . . 3_666 47.14(4) ? Fe1 O7 K . . 3_566 99.15(6) ? Fe1 O7 H111 . . 2_555 86.6(5) ? Fe1 O7 H91 . . 3_666 54.1(5) ? Fe1 O7 H102 . . 1_565 134.2(5) ? Fe1 O7 H102 . . 2_555 76.9(5) ? P2 O7 O1 2_555 . . 153.29(8) ? P2 O7 O3 2_555 . . 91.73(7) ? P2 O7 O5 2_555 . 2_555 33.85(5) ? P2 O7 O6 2_555 . . 135.62(9) ? P2 O7 O6 2_555 . 2_555 36.79(5) ? P2 O7 O8 2_555 . 3_666 33.90(5) ? P2 O7 OH9 2_555 . 3_666 98.78(7) ? P2 O7 K 2_555 . 3_566 128.20(6) ? P2 O7 H111 2_555 . 2_555 126.0(6) ? P2 O7 H91 2_555 . 3_666 102.5(6) ? P2 O7 H102 2_555 . 1_565 67.9(6) ? P2 O7 H102 2_555 . 2_555 98.6(6) ? O1 O7 O3 . . . 84.26(5) ? O1 O7 O5 . . 2_555 160.37(6) ? O1 O7 O6 . . . 63.97(5) ? O1 O7 O6 . . 2_555 138.11(7) ? O1 O7 O8 . . 3_666 120.49(6) ? O1 O7 OH9 . . 3_666 57.48(5) ? O1 O7 K . . 3_566 57.60(4) ? O1 O7 H111 . . 2_555 80.6(6) ? O1 O7 H91 . . 3_666 51.4(6) ? O1 O7 H102 . . 1_565 99.2(5) ? O1 O7 H102 . . 2_555 103.4(6) ? O3 O7 O5 . . 2_555 76.52(6) ? O3 O7 O6 . . . 61.17(5) ? O3 O7 O6 . . 2_555 128.46(7) ? O3 O7 O8 . . 3_666 75.14(5) ? O3 O7 OH9 . . 3_666 55.38(4) ? O3 O7 K . . 3_566 139.60(6) ? O3 O7 H111 . . 2_555 101.4(5) ? O3 O7 H91 . . 3_666 68.9(5) ? O3 O7 H102 . . 1_565 140.7(6) ? O3 O7 H102 . . 2_555 64.7(6) ? O5 O7 O6 2_555 . . 102.41(6) ? O5 O7 O6 2_555 . 2_555 60.37(6) ? O5 O7 O8 2_555 . 3_666 58.37(6) ? O5 O7 OH9 2_555 . 3_666 112.45(7) ? O5 O7 K 2_555 . 3_566 139.48(6) ? O5 O7 H111 2_555 . 2_555 99.2(6) ? O5 O7 H91 2_555 . 3_666 122.5(6) ? O5 O7 H102 2_555 . 1_565 98.3(6) ? O5 O7 H102 2_555 . 2_555 64.8(6) ? O6 O7 O6 . . 2_555 149.92(7) ? O6 O7 O8 . . 3_666 135.78(7) ? O6 O7 OH9 . . 3_666 93.33(5) ? O6 O7 K . . 3_566 88.03(5) ? O6 O7 H111 . . 2_555 43.0(5) ? O6 O7 H91 . . 3_666 99.2(5) ? O6 O7 H102 . . 1_565 153.8(6) ? O6 O7 H102 . . 2_555 39.4(6) ? O6 O7 O8 2_555 . 3_666 59.19(5) ? O6 O7 OH9 2_555 . 3_666 115.63(6) ? O6 O7 K 2_555 . 3_566 91.46(5) ? O6 O7 H111 2_555 . 2_555 111.6(5) ? O6 O7 H91 2_555 . 3_666 110.8(5) ? O6 O7 H102 2_555 . 1_565 39.2(5) ? O6 O7 H102 2_555 . 2_555 113.8(5) ? O8 O7 OH9 3_666 . 3_666 64.99(5) ? O8 O7 K 3_666 . 3_566 133.57(6) ? O8 O7 H111 3_666 . 2_555 157.5(6) ? O8 O7 H91 3_666 . 3_666 69.1(6) ? O8 O7 H102 3_666 . 1_565 69.4(6) ? O8 O7 H102 3_666 . 2_555 115.8(6) ? OH9 O7 K 3_666 . 3_566 105.76(6) ? OH9 O7 H111 3_666 . 2_555 131.6(5) ? OH9 O7 H91 3_666 . 3_666 13.8(6) ? OH9 O7 H102 3_666 . 1_565 93.5(5) ? OH9 O7 H102 3_666 . 2_555 117.6(5) ? K O7 H111 3_566 . 2_555 62.6(6) ? K O7 H91 3_566 . 3_666 93.4(6) ? K O7 H102 3_566 . 1_565 65.8(6) ? K O7 H102 3_566 . 2_555 108.6(6) ? H111 O7 H91 2_555 . 3_666 131.1(8) ? H111 O7 H102 2_555 . 1_565 117.9(8) ? H111 O7 H102 2_555 . 2_555 46.1(9) ? H91 O7 H102 3_666 . 1_565 82.7(7) ? H91 O7 H102 3_666 . 2_555 129.1(7) ? H102 O7 H102 1_565 . 2_555 148.2(7) ? Fe2 O8 P2 . . 4_555 144.75(9) ? Fe2 O8 O2 . . . 42.88(4) ? Fe2 O8 O4 . . . 44.34(4) ? Fe2 O8 O5 . . 4_555 144.12(7) ? Fe2 O8 O6 . . 4_555 148.47(9) ? Fe2 O8 O7 . . 3_666 110.71(7) ? Fe2 O8 OH9 . . . 46.77(4) ? Fe2 O8 OW10 . . . 50.75(5) ? Fe2 O8 H111 . . 3_656 116.7(6) ? Fe2 O8 H101 . . . 65.7(6) ? Fe2 O8 H112 . . 3_656 98.1(5) ? P2 O8 O2 4_555 . . 171.48(10) ? P2 O8 O4 4_555 . . 122.70(7) ? P2 O8 O5 4_555 . 4_555 35.77(5) ? P2 O8 O6 4_555 . 4_555 36.78(4) ? P2 O8 O7 4_555 . 3_666 34.23(5) ? P2 O8 OH9 4_555 . . 98.07(7) ? P2 O8 OW10 4_555 . . 126.37(9) ? P2 O8 H111 4_555 . 3_656 84.8(6) ? P2 O8 H101 4_555 . . 117.8(7) ? P2 O8 H112 4_555 . 3_656 108.6(5) ? O2 O8 O4 . . . 58.49(4) ? O2 O8 O5 . . 4_555 137.02(8) ? O2 O8 O6 . . 4_555 141.52(6) ? O2 O8 O7 . . 3_666 153.57(7) ? O2 O8 OH9 . . . 89.64(5) ? O2 O8 OW10 . . . 60.11(6) ? O2 O8 H111 . . 3_656 93.5(6) ? O2 O8 H101 . . . 67.0(7) ? O2 O8 H112 . . 3_656 69.0(5) ? O4 O8 O5 . . 4_555 101.23(6) ? O4 O8 O6 . . 4_555 159.48(6) ? O4 O8 O7 . . 3_666 103.71(6) ? O4 O8 OH9 . . . 59.93(5) ? O4 O8 OW10 . . . 95.02(6) ? O4 O8 H111 . . 3_656 151.9(6) ? O4 O8 H101 . . . 109.7(6) ? O4 O8 H112 . . 3_656 127.3(5) ? O5 O8 O6 4_555 . 4_555 61.31(5) ? O5 O8 O7 4_555 . 3_666 60.86(6) ? O5 O8 OH9 4_555 . . 113.58(6) ? O5 O8 OW10 4_555 . . 161.43(8) ? O5 O8 H111 4_555 . 3_656 99.1(6) ? O5 O8 H101 4_555 . . 148.9(6) ? O5 O8 H112 4_555 . 3_656 114.8(5) ? O6 O8 O7 4_555 . 3_666 59.37(5) ? O6 O8 OH9 4_555 . . 114.89(7) ? O6 O8 OW10 4_555 . . 100.90(7) ? O6 O8 H111 4_555 . 3_656 48.2(6) ? O6 O8 H101 4_555 . . 87.6(6) ? O6 O8 H112 4_555 . 3_656 72.6(5) ? O7 O8 OH9 3_666 . . 63.95(5) ? O7 O8 OW10 3_666 . . 106.67(8) ? O7 O8 H111 3_666 . 3_656 103.1(7) ? O7 O8 H101 3_666 . . 106.7(7) ? O7 O8 H112 3_666 . 3_656 126.8(6) ? OH9 O8 OW10 . . . 67.31(5) ? OH9 O8 H111 . . 3_656 127.3(7) ? OH9 O8 H101 . . . 80.0(6) ? OH9 O8 H112 . . 3_656 126.9(5) ? OW10 O8 H111 . . 3_656 69.1(6) ? OW10 O8 H101 . . . 15.5(6) ? OW10 O8 H112 . . 3_656 59.8(5) ? H111 O8 H101 3_656 . . 53.8(8) ? H111 O8 H112 3_656 . 3_656 24.7(8) ? H101 O8 H112 . . 3_656 47.0(8) ? Fe1 OH9 Fe1 . . 3_666 91.77(5) ? Fe1 OH9 Fe2 . . . 124.16(6) ? Fe1 OH9 P1 . . . 74.73(4) ? Fe1 OH9 O1 . . . 44.64(4) ? Fe1 OH9 O1 . . 3_666 87.55(5) ? Fe1 OH9 O3 . . . 44.82(4) ? Fe1 OH9 O3 . . 3_666 86.91(5) ? Fe1 OH9 O4 . . . 95.97(5) ? Fe1 OH9 O5 . . . 88.58(5) ? Fe1 OH9 O6 . . . 41.10(3) ? Fe1 OH9 O7 . . 3_666 133.38(6) ? Fe1 OH9 O8 . . . 153.00(7) ? Fe1 OH9 OH9 . . 3_666 45.49(3) ? Fe1 OH9 OW11 . . . 112.93(7) ? Fe1 OH9 H91 . . . 107(2) ? Fe1 OH9 Fe2 3_666 . . 123.02(7) ? Fe1 OH9 P1 3_666 . . 75.80(4) ? Fe1 OH9 O1 3_666 . . 87.52(5) ? Fe1 OH9 O1 3_666 . 3_666 45.11(4) ? Fe1 OH9 O3 3_666 . . 86.79(5) ? Fe1 OH9 O3 3_666 . 3_666 45.36(4) ? Fe1 OH9 O4 3_666 . . 97.29(6) ? Fe1 OH9 O5 3_666 . . 159.03(8) ? Fe1 OH9 O6 3_666 . . 132.86(5) ? Fe1 OH9 O7 3_666 . 3_666 41.66(3) ? Fe1 OH9 O8 3_666 . . 86.09(5) ? Fe1 OH9 OH9 3_666 . 3_666 46.28(3) ? Fe1 OH9 OW11 3_666 . . 103.34(6) ? Fe1 OH9 H91 3_666 . . 104(2) ? Fe2 OH9 P1 . . . 74.08(5) ? Fe2 OH9 O1 . . . 90.67(6) ? Fe2 OH9 O1 . . 3_666 148.22(6) ? Fe2 OH9 O3 . . . 150.15(6) ? Fe2 OH9 O3 . . 3_666 89.85(6) ? Fe2 OH9 O4 . . . 43.11(4) ? Fe2 OH9 O5 . . . 43.25(4) ? Fe2 OH9 O6 . . . 93.60(5) ? Fe2 OH9 O7 . . 3_666 92.33(5) ? Fe2 OH9 O8 . . . 41.26(4) ? Fe2 OH9 OH9 . . 3_666 142.64(7) ? Fe2 OH9 OW11 . . . 100.59(5) ? Fe2 OH9 H91 . . . 104(2) ? P1 OH9 O1 . . . 31.22(3) ? P1 OH9 O1 . . 3_666 117.78(5) ? P1 OH9 O3 . . . 116.46(5) ? P1 OH9 O3 . . 3_666 31.64(3) ? P1 OH9 O4 . . . 30.98(3) ? P1 OH9 O5 . . . 84.09(5) ? P1 OH9 O6 . . . 89.00(5) ? P1 OH9 O7 . . 3_666 91.37(5) ? P1 OH9 O8 . . . 78.67(5) ? P1 OH9 OH9 . . 3_666 68.57(4) ? P1 OH9 OW11 . . . 172.34(6) ? P1 OH9 H91 . . . 178(2) ? O1 OH9 O1 . . 3_666 114.64(5) ? O1 OH9 O3 . . . 88.88(5) ? O1 OH9 O3 . . 3_666 54.59(4) ? O1 OH9 O4 . . . 52.61(5) ? O1 OH9 O5 . . . 78.06(5) ? O1 OH9 O6 . . . 61.15(4) ? O1 OH9 O7 . . 3_666 117.49(6) ? O1 OH9 O8 . . . 108.36(7) ? O1 OH9 OH9 . . 3_666 56.95(4) ? O1 OH9 OW11 . . . 156.15(7) ? O1 OH9 H91 . . . 151(2) ? O1 OH9 O3 3_666 . . 54.56(5) ? O1 OH9 O3 3_666 . 3_666 89.90(5) ? O1 OH9 O4 3_666 . . 142.39(6) ? O1 OH9 O5 3_666 . . 155.75(7) ? O1 OH9 O6 3_666 . . 114.95(6) ? O1 OH9 O7 3_666 . 3_666 59.67(5) ? O1 OH9 O8 3_666 . . 109.16(5) ? O1 OH9 OH9 3_666 . 3_666 57.69(4) ? O1 OH9 OW11 3_666 . . 64.01(5) ? O1 OH9 H91 3_666 . . 63(2) ? O3 OH9 O3 . . 3_666 113.73(6) ? O3 OH9 O4 . . . 140.78(6) ? O3 OH9 O5 . . . 107.82(6) ? O3 OH9 O6 . . . 60.40(5) ? O3 OH9 O7 . . 3_666 114.21(6) ? O3 OH9 O8 . . . 161.01(7) ? O3 OH9 OH9 . . 3_666 56.43(5) ? O3 OH9 OW11 . . . 70.90(6) ? O3 OH9 H91 . . . 65(2) ? O3 OH9 O4 3_666 . . 53.12(5) ? O3 OH9 O5 3_666 . . 113.78(7) ? O3 OH9 O6 3_666 . . 115.68(6) ? O3 OH9 O7 3_666 . 3_666 62.99(5) ? O3 OH9 O8 3_666 . . 72.51(5) ? O3 OH9 OH9 3_666 . 3_666 57.30(5) ? O3 OH9 OW11 3_666 . . 145.15(6) ? O3 OH9 H91 3_666 . . 148(2) ? O4 OH9 O5 . . . 61.85(5) ? O4 OH9 O6 . . . 90.46(5) ? O4 OH9 O7 . . 3_666 92.97(6) ? O4 OH9 O8 . . . 57.78(5) ? O4 OH9 OH9 . . 3_666 99.55(5) ? O4 OH9 OW11 . . . 143.50(6) ? O4 OH9 H91 . . . 148(2) ? O5 OH9 O6 . . . 51.20(4) ? O5 OH9 O7 . . 3_666 134.85(6) ? O5 OH9 O8 . . . 84.16(5) ? O5 OH9 OH9 . . 3_666 130.42(5) ? O5 OH9 OW11 . . . 95.79(6) ? O5 OH9 H91 . . . 96(2) ? O6 OH9 O7 . . 3_666 173.93(6) ? O6 OH9 O8 . . . 134.84(6) ? O6 OH9 OH9 . . 3_666 86.58(4) ? O6 OH9 OW11 . . . 96.91(6) ? O6 OH9 H91 . . . 92(2) ? O7 OH9 O8 3_666 . . 51.07(4) ? O7 OH9 OH9 3_666 . 3_666 87.92(5) ? O7 OH9 OW11 3_666 . . 83.28(5) ? O7 OH9 H91 3_666 . . 88(2) ? O8 OH9 OH9 . . 3_666 126.56(6) ? O8 OH9 OW11 . . . 93.69(6) ? O8 OH9 H91 . . . 99(2) ? OH9 OH9 OW11 3_666 . . 116.51(7) ? OH9 OH9 H91 3_666 . . 113(2) ? OW11 OH9 H91 . . . 6(2) ? Fe2 OW10 O2 . . . 44.30(5) ? Fe2 OW10 O5 . . . 44.04(4) ? Fe2 OW10 O6 . . 2_545 136.21(8) ? Fe2 OW10 O8 . . . 45.76(4) ? Fe2 OW10 OW11 . . . 100.76(7) ? Fe2 OW10 OW11 . . 3_656 107.97(8) ? Fe2 OW10 H111 . . . 111.8(6) ? Fe2 OW10 H111 . . 3_656 97.5(5) ? Fe2 OW10 H91 . . . 55.7(6) ? Fe2 OW10 H101 . . . 116(2) ? Fe2 OW10 H101 . . 3_656 114.3(6) ? Fe2 OW10 H112 . . 3_656 99.4(6) ? Fe2 OW10 H102 . . . 134(2) ? O2 OW10 O5 . . . 57.08(6) ? O2 OW10 O6 . . 2_545 137.33(8) ? O2 OW10 O8 . . . 62.72(6) ? O2 OW10 OW11 . . . 144.69(7) ? O2 OW10 OW11 . . 3_656 87.09(7) ? O2 OW10 H111 . . . 152.4(6) ? O2 OW10 H111 . . 3_656 86.7(6) ? O2 OW10 H91 . . . 99.7(6) ? O2 OW10 H101 . . . 100(3) ? O2 OW10 H101 . . 3_656 142.8(6) ? O2 OW10 H112 . . 3_656 72.3(6) ? O2 OW10 H102 . . . 135(2) ? O5 OW10 O6 . . 2_545 95.95(6) ? O5 OW10 O8 . . . 89.79(6) ? O5 OW10 OW11 . . . 95.97(7) ? O5 OW10 OW11 . . 3_656 143.90(10) ? O5 OW10 H111 . . . 96.6(6) ? O5 OW10 H111 . . 3_656 139.2(6) ? O5 OW10 H91 . . . 63.6(6) ? O5 OW10 H101 . . . 156(3) ? O5 OW10 H101 . . 3_656 135.6(6) ? O5 OW10 H112 . . 3_656 129.3(6) ? O5 OW10 H102 . . . 93(2) ? O6 OW10 O8 2_545 . . 157.81(9) ? O6 OW10 OW11 2_545 . . 59.77(6) ? O6 OW10 OW11 2_545 . 3_656 115.78(7) ? O6 OW10 H111 2_545 . . 44.4(5) ? O6 OW10 H111 2_545 . 3_656 124.8(6) ? O6 OW10 H91 2_545 . . 94.9(6) ? O6 OW10 H101 2_545 . . 107(2) ? O6 OW10 H101 2_545 . 3_656 79.8(6) ? O6 OW10 H112 2_545 . 3_656 123.6(6) ? O6 OW10 H102 2_545 . . 3(2) ? O8 OW10 OW11 . . . 98.37(7) ? O8 OW10 OW11 . . 3_656 67.56(6) ? O8 OW10 H111 . . . 113.7(5) ? O8 OW10 H111 . . 3_656 54.1(5) ? O8 OW10 H91 . . . 68.6(5) ? O8 OW10 H101 . . . 72(2) ? O8 OW10 H101 . . 3_656 81.1(6) ? O8 OW10 H112 . . 3_656 65.9(5) ? O8 OW10 H102 . . . 159(2) ? OW11 OW10 OW11 . . 3_656 114.26(8) ? OW11 OW10 H111 . . . 15.4(5) ? OW11 OW10 H111 . . 3_656 106.6(6) ? OW11 OW10 H91 . . . 45.1(6) ? OW11 OW10 H101 . . . 101(3) ? OW11 OW10 H101 . . 3_656 43.8(6) ? OW11 OW10 H112 . . 3_656 129.7(6) ? OW11 OW10 H102 . . . 61(2) ? OW11 OW10 H111 3_656 . . 117.8(6) ? OW11 OW10 H111 3_656 . 3_656 15.3(5) ? OW11 OW10 H91 3_656 . . 125.8(5) ? OW11 OW10 H101 3_656 . . 14(3) ? OW11 OW10 H101 3_656 . 3_656 70.5(6) ? OW11 OW10 H112 3_656 . 3_656 15.7(6) ? OW11 OW10 H102 3_656 . . 118(2) ? H111 OW10 H111 . . 3_656 114.0(8) ? H111 OW10 H91 . . . 56.9(8) ? H111 OW10 H101 . . . 104(3) ? H111 OW10 H101 . . 3_656 50.3(8) ? H111 OW10 H112 . . 3_656 133.4(8) ? H111 OW10 H102 . . . 46(2) ? H111 OW10 H91 3_656 . . 110.7(7) ? H111 OW10 H101 3_656 . . 18(2) ? H111 OW10 H101 3_656 . 3_656 63.9(9) ? H111 OW10 H112 3_656 . 3_656 24.8(8) ? H111 OW10 H102 3_656 . . 127(2) ? H91 OW10 H101 . . . 119(2) ? H91 OW10 H101 . . 3_656 72.7(8) ? H91 OW10 H112 . . 3_656 132.0(7) ? H91 OW10 H102 . . . 95(2) ? H101 OW10 H101 . . 3_656 57(3) ? H101 OW10 H112 . . 3_656 29(3) ? H101 OW10 H102 . . . 109(3) ? H101 OW10 H112 3_656 . 3_656 86.0(9) ? H101 OW10 H102 3_656 . . 82(2) ? H112 OW10 H102 3_656 . . 125(2) ? O1 OW11 O2 3_666 . 4_554 49.13(5) ? O1 OW11 O4 3_666 . 4_554 79.53(6) ? O1 OW11 O6 3_666 . 2_545 161.13(8) ? O1 OW11 OH9 3_666 . . 54.97(5) ? O1 OW11 OW10 3_666 . . 112.62(8) ? O1 OW11 OW10 3_666 . 3_656 98.99(7) ? O1 OW11 H111 3_666 . . 164.3(19) ? O1 OW11 H91 3_666 . . 54.6(7) ? O1 OW11 H101 3_666 . 3_656 99.4(7) ? O1 OW11 H112 3_666 . . 80(2) ? O1 OW11 H102 3_666 . . 126.7(6) ? O2 OW11 O4 4_554 . 4_554 56.40(5) ? O2 OW11 O6 4_554 . 2_545 135.10(8) ? O2 OW11 OH9 4_554 . . 91.33(6) ? O2 OW11 OW10 4_554 . . 154.27(7) ? O2 OW11 OW10 4_554 . 3_656 128.53(8) ? O2 OW11 H111 4_554 . . 124(2) ? O2 OW11 H91 4_554 . . 90.0(7) ? O2 OW11 H101 4_554 . 3_656 131.9(8) ? O2 OW11 H112 4_554 . . 55(2) ? O2 OW11 H102 4_554 . . 158.0(6) ? O4 OW11 O6 4_554 . 2_545 118.69(7) ? O4 OW11 OH9 4_554 . . 134.32(7) ? O4 OW11 OW10 4_554 . . 146.51(7) ? O4 OW11 OW10 4_554 . 3_656 81.89(7) ? O4 OW11 H111 4_554 . . 109(2) ? O4 OW11 H91 4_554 . . 134.1(7) ? O4 OW11 H101 4_554 . 3_656 86.4(9) ? O4 OW11 H112 4_554 . . 3(2) ? O4 OW11 H102 4_554 . . 144.6(6) ? O6 OW11 OH9 2_545 . . 106.99(7) ? O6 OW11 OW10 2_545 . . 55.42(6) ? O6 OW11 OW10 2_545 . 3_656 89.09(6) ? O6 OW11 H111 2_545 . . 12(2) ? O6 OW11 H91 2_545 . . 107.2(7) ? O6 OW11 H101 2_545 . 3_656 87.3(7) ? O6 OW11 H112 2_545 . . 118(2) ? O6 OW11 H102 2_545 . . 40.4(6) ? OH9 OW11 OW10 . . . 63.62(6) ? OH9 OW11 OW10 . . 3_656 99.81(8) ? OH9 OW11 H111 . . . 116(2) ? OH9 OW11 H91 . . . 1.8(7) ? OH9 OW11 H101 . . 3_656 96.3(8) ? OH9 OW11 H112 . . . 135(2) ? OH9 OW11 H102 . . . 74.6(6) ? OW10 OW11 OW10 . . 3_656 65.74(7) ? OW10 OW11 H111 . . . 68(2) ? OW10 OW11 H91 . . . 64.8(7) ? OW10 OW11 H101 . . 3_656 61.3(9) ? OW10 OW11 H112 . . . 149(2) ? OW10 OW11 H102 . . . 15.1(6) ? OW10 OW11 H111 3_656 . . 95.3(19) ? OW10 OW11 H91 3_656 . . 101.6(7) ? OW10 OW11 H101 3_656 . 3_656 4.6(9) ? OW10 OW11 H112 3_656 . . 85(2) ? OW10 OW11 H102 3_656 . . 71.6(6) ? H111 OW11 H91 . . . 116(2) ? H111 OW11 H101 . . 3_656 94(2) ? H111 OW11 H112 . . . 107(3) ? H111 OW11 H102 . . . 53(2) ? H91 OW11 H101 . . 3_656 98.1(11) ? H91 OW11 H112 . . . 135(2) ? H91 OW11 H102 . . . 75.5(10) ? H101 OW11 H112 3_656 . . 89(2) ? H101 OW11 H102 3_656 . . 67.7(10) ? H112 OW11 H102 . . . 146(2) ? O1 K O2 3_566 . . 147.33(4) ? O1 K O3 3_566 . 4_455 136.58(5) ? O1 K O4 3_566 . 4_454 80.06(4) ? O1 K O5 3_566 . . 110.12(4) ? O1 K O7 3_566 . 3_566 58.28(4) ? O2 K O3 . . 4_455 49.61(4) ? O2 K O4 . . 4_454 124.02(4) ? O2 K O5 . . . 55.31(4) ? O2 K O7 . . 3_566 114.68(4) ? O3 K O4 4_455 . 4_454 126.87(4) ? O3 K O5 4_455 . . 104.52(4) ? O3 K O7 4_455 . 3_566 78.33(4) ? O4 K O5 4_454 . . 88.45(4) ? O4 K O7 4_454 . 3_566 118.00(4) ? O5 K O7 . . 3_566 145.30(4) ? P2 H111 O6 2_545 . 2_545 31.1(4) ? P2 H111 O7 2_545 . 2_545 94.1(8) ? P2 H111 O8 2_545 . 3_656 31.5(3) ? P2 H111 OW10 2_545 . . 76.5(7) ? P2 H111 OW10 2_545 . 3_656 80.0(7) ? P2 H111 OW11 2_545 . . 148(2) ? P2 H111 H91 2_545 . . 139.5(14) ? P2 H111 H101 2_545 . . 72.1(8) ? P2 H111 H101 2_545 . 3_656 84.2(10) ? P2 H111 H112 2_545 . . 127(2) ? P2 H111 H102 2_545 . . 64.9(10) ? O6 H111 O7 2_545 . 2_545 63.2(7) ? O6 H111 O8 2_545 . 3_656 62.4(7) ? O6 H111 OW10 2_545 . . 66.1(8) ? O6 H111 OW10 2_545 . 3_656 101.5(10) ? O6 H111 OW11 2_545 . . 163(3) ? O6 H111 H91 2_545 . . 118.7(15) ? O6 H111 H101 2_545 . . 69.0(10) ? O6 H111 H101 2_545 . 3_656 104.0(14) ? O6 H111 H112 2_545 . . 157(2) ? O6 H111 H102 2_545 . . 51.7(10) ? O7 H111 O8 2_545 . 3_656 125.5(10) ? O7 H111 OW10 2_545 . . 72.9(7) ? O7 H111 OW10 2_545 . 3_656 138.7(12) ? O7 H111 OW11 2_545 . . 114(2) ? O7 H111 H91 2_545 . . 70.7(9) ? O7 H111 H101 2_545 . . 85.9(10) ? O7 H111 H101 2_545 . 3_656 135.4(15) ? O7 H111 H112 2_545 . . 137(2) ? O7 H111 H102 2_545 . . 67.1(10) ? O8 H111 OW10 3_656 . . 86.9(8) ? O8 H111 OW10 3_656 . 3_656 56.7(5) ? O8 H111 OW11 3_656 . . 119(2) ? O8 H111 H91 3_656 . . 141.4(13) ? O8 H111 H101 3_656 . . 76.6(9) ? O8 H111 H101 3_656 . 3_656 62.0(9) ? O8 H111 H112 3_656 . . 96.4(19) ? O8 H111 H102 3_656 . . 80.9(11) ? OW10 H111 OW10 . . 3_656 66.0(6) ? OW10 H111 OW11 . . . 97(2) ? OW10 H111 H91 . . . 63.3(9) ? OW10 H111 H101 . . . 13.3(6) ? OW10 H111 H101 . . 3_656 63.3(11) ? OW10 H111 H112 . . . 126(2) ? OW10 H111 H102 . . . 14.4(7) ? OW10 H111 OW11 3_656 . . 69.4(18) ? OW10 H111 H91 3_656 . . 87.5(10) ? OW10 H111 H101 3_656 . . 53.3(7) ? OW10 H111 H101 3_656 . 3_656 5.5(7) ? OW10 H111 H112 3_656 . . 71.3(17) ? OW10 H111 H102 3_656 . . 73.6(10) ? OW11 H111 H91 . . . 48.5(19) ? OW11 H111 H101 . . . 94(2) ? OW11 H111 H101 . . 3_656 65.8(19) ? OW11 H111 H112 . . . 35.8(19) ? OW11 H111 H102 . . . 111(3) ? H91 H111 H101 . . . 69.6(11) ? H91 H111 H101 . . 3_656 82.0(12) ? H91 H111 H112 . . . 84(2) ? H91 H111 H102 . . . 74.7(13) ? H101 H111 H101 . . 3_656 51.1(11) ? H101 H111 H112 . . . 118(2) ? H101 H111 H102 . . . 21.7(9) ? H101 H111 H112 3_656 . . 71.0(19) ? H101 H111 H102 3_656 . . 72.1(13) ? H112 H111 H102 . . . 139(2) ? Fe1 H91 Fe1 . . 3_666 78.5(8) ? Fe1 H91 Fe2 . . . 102.3(11) ? Fe1 H91 P1 . . 3_666 69.3(7) ? Fe1 H91 O1 . . 3_666 87.0(9) ? Fe1 H91 O3 . . . 45.8(5) ? Fe1 H91 O5 . . . 79.8(8) ? Fe1 H91 O7 . . 3_666 118.2(9) ? Fe1 H91 OH9 . . . 56.9(18) ? Fe1 H91 OW10 . . . 136.6(12) ? Fe1 H91 OW11 . . . 130.7(13) ? Fe1 H91 H111 . . . 128.7(12) ? Fe1 H91 H112 . . . 126.9(13) ? Fe1 H91 Fe2 3_666 . . 102.2(10) ? Fe1 H91 P1 3_666 . 3_666 69.3(7) ? Fe1 H91 O1 3_666 . 3_666 46.9(5) ? Fe1 H91 O3 3_666 . . 86.3(9) ? Fe1 H91 O5 3_666 . . 129.4(12) ? Fe1 H91 O7 3_666 . 3_666 40.6(4) ? Fe1 H91 OH9 3_666 . . 59.1(19) ? Fe1 H91 OW10 3_666 . . 129.1(10) ? Fe1 H91 OW11 3_666 . . 119.4(13) ? Fe1 H91 H111 3_666 . . 134.5(14) ? Fe1 H91 H112 3_666 . . 109.3(12) ? Fe2 H91 P1 . . 3_666 168.8(11) ? Fe2 H91 O1 . . 3_666 145.8(11) ? Fe2 H91 O3 . . . 145.2(12) ? Fe2 H91 O5 . . . 40.4(5) ? Fe2 H91 O7 . . 3_666 85.7(8) ? Fe2 H91 OH9 . . . 59(2) ? Fe2 H91 OW10 . . . 45.7(5) ? Fe2 H91 OW11 . . . 115.8(11) ? Fe2 H91 H111 . . . 104.9(12) ? Fe2 H91 H112 . . . 125.2(12) ? P1 H91 O1 3_666 . 3_666 30.5(4) ? P1 H91 O3 3_666 . . 30.8(4) ? P1 H91 O5 3_666 . . 139.8(9) ? P1 H91 O7 3_666 . 3_666 91.9(8) ? P1 H91 OH9 3_666 . . 110(2) ? P1 H91 OW10 3_666 . . 145.4(11) ? P1 H91 OW11 3_666 . . 75.3(9) ? P1 H91 H111 3_666 . . 86.3(11) ? P1 H91 H112 3_666 . . 65.7(9) ? O1 H91 O3 3_666 . . 59.9(7) ? O1 H91 O5 3_666 . . 166.8(11) ? O1 H91 O7 3_666 . 3_666 61.3(6) ? O1 H91 OH9 3_666 . . 103(2) ? O1 H91 OW10 3_666 . . 136.3(11) ? O1 H91 OW11 3_666 . . 78.8(10) ? O1 H91 H111 3_666 . . 93.7(12) ? O1 H91 H112 3_666 . . 67.6(9) ? O3 H91 O5 . . . 109.2(9) ? O3 H91 O7 . . 3_666 119.2(10) ? O3 H91 OH9 . . . 100(2) ? O3 H91 OW10 . . . 144.0(11) ? O3 H91 OW11 . . . 87.3(10) ? O3 H91 H111 . . . 91.5(11) ? O3 H91 H112 . . . 81.6(10) ? O5 H91 O7 . . 3_666 126.0(10) ? O5 H91 OH9 . . . 71(2) ? O5 H91 OW10 . . . 56.8(6) ? O5 H91 OW11 . . . 109.4(10) ? O5 H91 H111 . . . 94.0(10) ? O5 H91 H112 . . . 120.3(10) ? O7 H91 OH9 3_666 . . 79(2) ? O7 H91 OW10 3_666 . . 91.5(7) ? O7 H91 OW11 3_666 . . 95.7(9) ? O7 H91 H111 3_666 . . 106.5(11) ? O7 H91 H112 3_666 . . 90.2(10) ? OH9 H91 OW10 . . . 105(3) ? OH9 H91 OW11 . . . 172(3) ? OH9 H91 H111 . . . 163(3) ? OH9 H91 H112 . . . 168(3) ? OW10 H91 OW11 . . . 70.1(7) ? OW10 H91 H111 . . . 59.9(8) ? OW10 H91 H112 . . . 79.9(9) ? OW11 H91 H111 . . . 15.4(6) ? OW11 H91 H112 . . . 11.2(6) ? H111 H91 H112 . . . 26.3(9) ? Fe2 H101 O2 . . . 40.2(5) ? Fe2 H101 O6 . . 2_545 108.5(9) ? Fe2 H101 O8 . . . 45.2(5) ? Fe2 H101 OW10 . . . 49.3(19) ? Fe2 H101 OW10 . . 3_656 120.1(11) ? Fe2 H101 OW11 . . 3_656 119.6(13) ? Fe2 H101 H111 . . . 93.9(10) ? Fe2 H101 H111 . . 3_656 107.1(13) ? Fe2 H101 H101 . . 3_656 111.8(13) ? Fe2 H101 H112 . . 3_656 106.4(14) ? Fe2 H101 H102 . . . 86.4(19) ? Fe2 H101 H102 . . 3_656 110.9(11) ? O2 H101 O6 . . 2_545 117.2(9) ? O2 H101 O8 . . . 61.1(7) ? O2 H101 OW10 . . . 66(2) ? O2 H101 OW10 . . 3_656 150.4(10) ? O2 H101 OW11 . . 3_656 96.3(11) ? O2 H101 H111 . . . 127.1(10) ? O2 H101 H111 . . 3_656 95.7(13) ? O2 H101 H101 . . 3_656 149.2(13) ? O2 H101 H112 . . 3_656 77.1(12) ? O2 H101 H102 . . . 98(2) ? O2 H101 H102 . . 3_656 134.2(12) ? O6 H101 O8 2_545 . . 145.1(11) ? O6 H101 OW10 2_545 . . 60(2) ? O6 H101 OW10 2_545 . 3_656 88.2(9) ? O6 H101 OW11 2_545 . 3_656 131.3(12) ? O6 H101 H111 2_545 . . 40.2(6) ? O6 H101 H111 2_545 . 3_656 143.4(14) ? O6 H101 H101 2_545 . 3_656 79.3(11) ? O6 H101 H112 2_545 . 3_656 137.5(13) ? O6 H101 H102 2_545 . . 22.5(16) ? O6 H101 H102 2_545 . 3_656 104.9(12) ? O8 H101 OW10 . . . 93(2) ? O8 H101 OW10 . . 3_656 89.4(8) ? O8 H101 OW11 . . 3_656 81.2(9) ? O8 H101 H111 . . . 109.7(11) ? O8 H101 H111 . . 3_656 64.2(10) ? O8 H101 H101 . . 3_656 90.2(11) ? O8 H101 H112 . . 3_656 77.4(11) ? O8 H101 H102 . . . 127(2) ? O8 H101 H102 . . 3_656 74.2(9) ? OW10 H101 OW10 . . 3_656 123(3) ? OW10 H101 OW11 . . 3_656 162(3) ? OW10 H101 H111 . . . 63(2) ? OW10 H101 H111 . . 3_656 156(3) ? OW10 H101 H101 . . 3_656 108(3) ? OW10 H101 H112 . . 3_656 142(3) ? OW10 H101 H102 . . . 37(2) ? OW10 H101 H102 . . 3_656 129(3) ? OW10 H101 OW11 3_656 . 3_656 74.9(8) ? OW10 H101 H111 3_656 . . 62.8(9) ? OW10 H101 H111 3_656 . 3_656 66.4(11) ? OW10 H101 H101 3_656 . 3_656 14.6(7) ? OW10 H101 H112 3_656 . 3_656 94.7(12) ? OW10 H101 H102 3_656 . . 103(2) ? OW10 H101 H102 3_656 . 3_656 16.9(6) ? OW11 H101 H111 3_656 . . 135.7(14) ? OW11 H101 H111 3_656 . 3_656 19.9(7) ? OW11 H101 H101 3_656 . 3_656 89.4(12) ? OW11 H101 H112 3_656 . 3_656 20.1(8) ? OW11 H101 H102 3_656 . . 152(2) ? OW11 H101 H102 3_656 . 3_656 65.8(9) ? H111 H101 H111 . . 3_656 128.9(15) ? H111 H101 H101 . . 3_656 49.2(10) ? H111 H101 H112 . . 3_656 155.6(16) ? H111 H101 H102 . . . 43.1(19) ? H111 H101 H102 . . 3_656 75.9(11) ? H111 H101 H101 3_656 . 3_656 79.7(13) ? H111 H101 H112 3_656 . 3_656 32.0(11) ? H111 H101 H102 3_656 . . 166(3) ? H111 H101 H102 3_656 . 3_656 53.2(11) ? H101 H101 H112 3_656 . 3_656 109.0(15) ? H101 H101 H102 3_656 . . 91(2) ? H101 H101 H102 3_656 . 3_656 27.1(9) ? H112 H101 H102 3_656 . . 149(2) ? H112 H101 H102 3_656 . 3_656 84.1(12) ? H102 H101 H102 . . 3_656 118(3) ? O1 H112 O2 3_666 . 4_554 52.5(5) ? O1 H112 O4 3_666 . 4_554 94.0(10) ? O1 H112 O8 3_666 . 3_656 152.9(11) ? O1 H112 OW10 3_666 . 3_656 98.9(8) ? O1 H112 OW11 3_666 . . 85(2) ? O1 H112 H111 3_666 . . 120(2) ? O1 H112 H91 3_666 . . 50.9(7) ? O1 H112 H101 3_666 . 3_656 97.3(12) ? O2 H112 O4 4_554 . 4_554 70.9(9) ? O2 H112 O8 4_554 . 3_656 153.5(12) ? O2 H112 OW10 4_554 . 3_656 145.8(10) ? O2 H112 OW11 4_554 . . 111(2) ? O2 H112 H111 4_554 . . 125(2) ? O2 H112 H91 4_554 . . 86.3(10) ? O2 H112 H101 4_554 . 3_656 147.9(14) ? O4 H112 O8 4_554 . 3_656 93.2(10) ? O4 H112 OW10 4_554 . 3_656 96.5(10) ? O4 H112 OW11 4_554 . . 175(3) ? O4 H112 H111 4_554 . . 145(2) ? O4 H112 H91 4_554 . . 144.8(14) ? O4 H112 H101 4_554 . 3_656 105.4(14) ? O8 H112 OW10 3_656 . 3_656 54.3(5) ? O8 H112 OW11 3_656 . . 86(2) ? O8 H112 H111 3_656 . . 58.9(16) ? O8 H112 H91 3_656 . . 116.7(12) ? O8 H112 H101 3_656 . 3_656 55.6(9) ? OW10 H112 OW11 3_656 . . 79(2) ? OW10 H112 H111 3_656 . . 83.9(19) ? OW10 H112 H91 3_656 . . 87.4(10) ? OW10 H112 H101 3_656 . 3_656 8.9(8) ? OW11 H112 H111 . . . 36.7(18) ? OW11 H112 H91 . . . 33.9(17) ? OW11 H112 H101 . . 3_656 70(2) ? H111 H112 H91 . . . 69.9(19) ? H111 H112 H101 . . 3_656 77(2) ? H91 H112 H101 . . 3_656 79.8(13) ? Fe2 H102 P2 . . 2_545 175.0(13) ? Fe2 H102 O5 . . . 39.9(4) ? Fe2 H102 O6 . . 2_545 149.4(13) ? Fe2 H102 O7 . . 1_545 153.0(12) ? Fe2 H102 O7 . . 2_545 85.3(8) ? Fe2 H102 OW10 . . . 33.8(15) ? Fe2 H102 OW11 . . . 94.1(9) ? Fe2 H102 H111 . . . 108.0(12) ? Fe2 H102 H101 . . . 66.5(18) ? Fe2 H102 H101 . . 3_656 96.4(10) ? P2 H102 O5 2_545 . . 142.9(10) ? P2 H102 O6 2_545 . 2_545 31.2(5) ? P2 H102 O7 2_545 . 1_545 30.1(3) ? P2 H102 O7 2_545 . 2_545 95.4(8) ? P2 H102 OW10 2_545 . . 145(2) ? P2 H102 OW11 2_545 . . 81.4(9) ? P2 H102 H111 2_545 . . 67.9(10) ? P2 H102 H101 2_545 . . 112(2) ? P2 H102 H101 2_545 . 3_656 78.9(10) ? O5 H102 O6 . . 2_545 112.9(11) ? O5 H102 O7 . . 1_545 142.0(11) ? O5 H102 O7 . . 2_545 51.0(5) ? O5 H102 OW10 . . . 71(2) ? O5 H102 OW11 . . . 99.2(9) ? O5 H102 H111 . . . 104.4(12) ? O5 H102 H101 . . . 104(2) ? O5 H102 H101 . . 3_656 127.9(11) ? O6 H102 O7 2_545 . 1_545 54.7(7) ? O6 H102 O7 2_545 . 2_545 64.3(7) ? O6 H102 OW10 2_545 . . 176(3) ? O6 H102 OW11 2_545 . . 74.4(10) ? O6 H102 H111 2_545 . . 58.3(11) ? O6 H102 H101 2_545 . . 143(2) ? O6 H102 H101 2_545 . 3_656 95.6(14) ? O7 H102 O7 1_545 . 2_545 114.3(8) ? O7 H102 OW10 1_545 . . 123(2) ? O7 H102 OW11 1_545 . . 109.1(10) ? O7 H102 H111 1_545 . . 97.2(12) ? O7 H102 H101 1_545 . . 94.3(19) ? O7 H102 H101 1_545 . 3_656 90.2(10) ? O7 H102 OW10 2_545 . . 119(2) ? O7 H102 OW11 2_545 . . 72.4(7) ? O7 H102 H111 2_545 . . 66.8(10) ? O7 H102 H101 2_545 . . 151(2) ? O7 H102 H101 2_545 . 3_656 118.9(12) ? OW10 H102 OW11 . . . 104(2) ? OW10 H102 H111 . . . 120(3) ? OW10 H102 H101 . . . 33.1(17) ? OW10 H102 H101 . . 3_656 81(2) ? OW11 H102 H111 . . . 16.0(7) ? OW11 H102 H101 . . . 103(2) ? OW11 H102 H101 . . 3_656 46.5(8) ? H111 H102 H101 . . . 115(2) ? H111 H102 H101 . . 3_656 54.7(11) ? H101 H102 H101 . . 3_656 62(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag OW11 H111 O6 . . 2_545 0.80(3) 2.08(3) 2.857(2) 163(3) ? OH9 H91 OW11 . . . 0.71(3) 2.25(3) 2.961(2) 172(3) ? OW10 H101 OW11 . . 3_656 0.72(3) 2.14(3) 2.836(2) 162(3) ? OW11 H112 O4 . . 4_554 0.78(3) 2.04(3) 2.821(3) 175(3) ? OW10 H102 O6 . . 2_545 0.80(3) 1.92(3) 2.723(2) 176(3) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 9236.63 9551.15 83.62 o 4 0 0 22065.10 20930.90 150.95 o 6 0 0 14014.80 15156.70 166.74 o 8 0 0 137.80 71.82 15.57 o 10 0 0 423.66 450.77 39.31 o 12 0 0 3686.19 3974.69 209.43 o 1 1 0 9699.90 9637.83 52.98 o 2 1 0 26.83 44.71 7.75 o 3 1 0 5798.09 5637.05 58.07 o 4 1 0 728.64 985.43 18.55 o 5 1 0 1501.04 1419.59 24.28 o 6 1 0 6338.95 6526.15 64.83 o 7 1 0 2388.13 2292.43 62.07 o 8 1 0 2568.19 2673.48 33.09 o 9 1 0 499.20 477.95 25.90 o 10 1 0 1774.17 1909.68 53.58 o 11 1 0 1268.52 1474.87 115.81 o 12 1 0 2215.09 2419.34 159.73 o 0 2 0 1206.61 1200.03 30.52 o 1 2 0 1559.07 1527.49 25.37 o 2 2 0 497.01 494.03 16.89 o 3 2 0 2096.89 2011.13 26.79 o 4 2 0 915.66 794.64 17.34 o 5 2 0 4758.43 4724.17 47.85 o 6 2 0 406.95 435.10 18.42 o 7 2 0 1937.18 1940.44 32.61 o 8 2 0 6317.92 6161.80 50.45 o 9 2 0 59.01 98.07 30.18 o 10 2 0 3609.41 3628.66 62.40 o 11 2 0 1.53 30.29 32.87 < 1 3 0 7031.67 7080.06 64.01 o 2 3 0 16835.90 16277.50 71.75 o 3 3 0 147.43 71.07 9.49 o 4 3 0 4285.08 4298.77 42.78 o 5 3 0 66.16 79.69 13.10 o 6 3 0 212.13 218.26 14.56 o 7 3 0 10715.20 10846.90 61.22 o 8 3 0 24.63 6.06 13.77 < 9 3 0 75.84 84.87 23.77 o 10 3 0 10.30 -6.70 21.81 < 11 3 0 2919.73 2996.32 57.93 o 12 3 0 874.71 875.03 72.12 o 0 4 0 9222.94 9103.02 59.52 o 1 4 0 11095.20 10861.60 48.37 o 2 4 0 4198.30 4087.12 32.69 o 3 4 0 22155.60 22200.70 87.27 o 4 4 0 2704.72 2655.01 36.08 o 5 4 0 9592.15 9783.34 73.56 o 6 4 0 4165.24 4148.06 43.39 o 7 4 0 7244.79 7117.39 53.30 o 8 4 0 60.32 68.24 18.84 o 9 4 0 6954.48 7203.39 68.26 o 10 4 0 331.76 340.68 19.51 o 11 4 0 2.46 -14.07 22.83 < 12 4 0 4.91 22.53 32.06 < 1 5 0 33.02 45.87 8.99 o 2 5 0 3755.94 3995.06 35.11 o 3 5 0 5972.92 6039.38 45.07 o 4 5 0 421.79 382.48 15.69 o 5 5 0 5130.81 5072.56 45.58 o 6 5 0 3362.79 3431.08 32.33 o 7 5 0 490.84 460.26 16.95 o 8 5 0 303.96 329.12 25.48 o 9 5 0 166.70 169.84 18.26 o 10 5 0 1760.58 1799.57 39.73 o 11 5 0 1.02 2.43 25.82 < 12 5 0 1831.13 1863.01 51.94 o 13 5 0 820.33 769.28 80.22 o 0 6 0 58.55 47.73 10.69 o 1 6 0 7051.37 6977.87 45.75 o 2 6 0 9171.58 9400.34 53.93 o 3 6 0 0.23 1.91 9.31 < 4 6 0 61.97 62.98 9.63 o 5 6 0 2280.71 2252.62 25.63 o 6 6 0 368.90 378.41 13.40 o 7 6 0 627.88 642.64 23.79 o 8 6 0 2849.80 2785.06 42.05 o 9 6 0 578.55 603.19 21.93 o 10 6 0 708.48 760.91 27.43 o 11 6 0 8.12 17.52 28.19 < 12 6 0 3.91 23.40 29.28 < 13 6 0 1777.73 1811.81 64.27 o 1 7 0 69.67 64.02 7.99 o 2 7 0 6101.46 6111.26 42.13 o 3 7 0 400.35 387.45 11.43 o 4 7 0 2205.59 2113.19 24.15 o 5 7 0 3494.66 3384.00 30.17 o 6 7 0 1968.52 1955.18 28.78 o 7 7 0 236.57 245.81 19.17 o 8 7 0 262.83 256.64 17.79 o 9 7 0 1190.19 1188.87 30.92 o 10 7 0 1758.15 1788.87 42.32 o 11 7 0 614.23 588.22 33.93 o 12 7 0 668.69 688.02 36.52 o 13 7 0 45.58 97.01 39.21 < 0 8 0 688.35 764.42 19.79 o 1 8 0 425.42 420.02 11.05 o 2 8 0 529.44 520.32 12.43 o 3 8 0 2361.70 2377.76 25.18 o 4 8 0 6696.50 6787.35 43.69 o 5 8 0 1039.93 1054.62 21.90 o 6 8 0 528.29 491.96 19.61 o 7 8 0 2519.31 2480.14 37.20 o 8 8 0 5587.88 5598.81 59.62 o 9 8 0 4772.07 4643.74 57.29 o 10 8 0 182.33 229.59 31.11 o 11 8 0 962.03 906.41 40.68 o 12 8 0 980.86 967.53 42.92 o 13 8 0 96.67 57.05 42.92 < 1 9 0 12.21 16.17 12.84 < 2 9 0 878.72 861.22 19.21 o 3 9 0 2403.29 2496.17 30.57 o 4 9 0 3.80 -7.74 17.09 < 5 9 0 81.71 83.90 14.58 o 6 9 0 1085.14 1084.81 26.30 o 7 9 0 63.64 64.85 18.08 o 8 9 0 77.00 80.02 22.61 o 9 9 0 61.86 63.99 25.50 < 10 9 0 21.98 32.02 25.21 < 11 9 0 0.03 -11.53 28.24 < 12 9 0 75.67 53.77 36.86 < 13 9 0 233.99 287.12 102.12 < 0 10 0 1876.82 1879.27 43.67 o 1 10 0 3981.45 3999.13 36.12 o 2 10 0 0.85 5.25 12.59 < 3 10 0 25.19 35.98 12.37 < 4 10 0 982.27 993.04 21.43 o 5 10 0 3019.97 3083.41 41.25 o 6 10 0 506.27 511.22 20.29 o 7 10 0 205.72 197.10 24.75 o 8 10 0 177.78 154.27 29.70 o 9 10 0 34.72 8.42 23.43 < 10 10 0 852.92 757.36 40.13 o 11 10 0 95.06 82.78 31.89 < 12 10 0 524.68 559.64 59.51 o 1 11 0 301.30 317.71 13.68 o 2 11 0 10.75 13.68 13.27 < 3 11 0 34.98 50.57 14.18 o 4 11 0 263.77 265.64 19.19 o 5 11 0 3785.65 3799.67 48.58 o 6 11 0 118.31 120.59 28.32 o 7 11 0 2262.89 2207.44 53.89 o 8 11 0 407.61 386.16 30.44 o 9 11 0 198.23 213.08 29.29 o 10 11 0 273.52 271.89 33.00 o 11 11 0 2979.16 2968.49 104.81 o 0 12 0 1143.46 1199.57 34.09 o 1 12 0 2569.95 2598.55 33.91 o 2 12 0 490.92 493.23 17.67 o 3 12 0 2.57 -20.84 20.32 < 4 12 0 1066.11 1055.50 36.14 o 5 12 0 482.06 488.39 30.33 o 6 12 0 32.26 58.56 22.84 < 7 12 0 4.80 -14.57 23.86 < 8 12 0 2.37 2.62 27.96 < 9 12 0 228.91 189.58 34.02 o 10 12 0 40.96 104.09 54.77 < 1 13 0 871.82 857.76 26.16 o 2 13 0 213.00 228.28 18.39 o 3 13 0 1710.88 1675.08 49.85 o 4 13 0 148.70 122.01 24.83 o 5 13 0 106.85 78.63 25.06 o 6 13 0 35.16 95.57 28.00 o 7 13 0 62.06 31.48 30.05 < 8 13 0 6.34 5.34 66.86 < 0 14 0 659.66 661.49 33.75 o 1 14 0 226.02 230.26 21.06 o 2 14 0 187.86 177.15 26.49 o 3 14 0 545.32 580.79 33.72 o 4 14 0 936.19 968.91 48.64 o 5 14 0 168.84 122.13 32.17 o 6 14 0 88.25 121.08 33.34 o 7 14 0 606.43 654.61 53.89 o 1 15 0 433.67 454.23 32.82 o 2 15 0 1058.36 1050.24 44.49 o 3 15 0 111.56 100.28 36.40 < 4 15 0 17.79 6.49 47.12 < 5 15 0 190.23 177.51 73.86 < -11 0 1 3.20 23.34 20.94 < -9 0 1 263.78 291.42 26.46 o -7 0 1 5605.15 5682.53 111.91 o -5 0 1 1764.17 1700.65 36.19 o -3 0 1 1189.71 1060.44 38.17 o 1 0 1 9044.22 8692.22 48.00 o 3 0 1 22703.60 20573.30 121.31 o 5 0 1 15762.50 16063.50 143.80 o 7 0 1 5279.17 5413.66 171.96 o 9 0 1 2660.37 2814.34 150.16 o 11 0 1 1384.47 1547.75 113.13 o -12 1 1 144.78 110.09 26.11 o -11 1 1 340.59 312.14 16.83 o -10 1 1 3.37 -10.74 24.57 < -9 1 1 28.92 53.19 17.93 < -8 1 1 1571.57 1506.60 23.57 o -7 1 1 6295.12 6410.84 67.43 o -6 1 1 0.75 -4.32 10.79 < -5 1 1 413.13 445.07 14.68 o -4 1 1 2239.49 2705.19 31.12 o -3 1 1 25259.70 25114.10 131.51 o -2 1 1 1848.29 1933.94 30.24 o -1 1 1 12979.20 13492.40 63.49 o 0 1 1 4402.64 4596.75 29.57 o 1 1 1 71.52 79.54 5.69 o 2 1 1 530.33 511.07 14.84 o 3 1 1 1354.74 1453.61 23.63 o 4 1 1 12309.40 12676.90 66.63 o 5 1 1 2679.29 2750.75 35.64 o 6 1 1 89.76 110.74 15.56 o 7 1 1 5417.24 5387.57 121.74 o 8 1 1 716.01 791.65 31.77 o 9 1 1 1421.39 1457.35 81.43 o 10 1 1 1364.61 1456.22 114.80 o 11 1 1 15.10 56.02 66.25 < -13 2 1 1369.41 1399.09 52.75 o -12 2 1 277.26 241.09 24.77 o -11 2 1 101.50 80.02 18.90 o -10 2 1 542.86 459.24 29.85 o -9 2 1 33.99 19.80 22.63 < -8 2 1 296.08 284.36 11.90 o -7 2 1 11647.80 11298.80 73.84 o -6 2 1 287.72 274.19 13.26 o -5 2 1 6418.26 6056.72 47.28 o -4 2 1 5798.22 6053.74 46.14 o -3 2 1 3620.02 3626.07 36.67 o -2 2 1 8526.87 8754.04 68.36 o -1 2 1 8825.85 8817.22 61.42 o 0 2 1 2527.72 2664.17 31.71 o 1 2 1 4434.73 4440.70 41.45 o 2 2 1 12525.20 11580.90 74.13 o 3 2 1 1291.43 1427.20 22.25 o 4 2 1 574.23 598.97 15.08 o 5 2 1 17585.40 17203.00 99.37 o 6 2 1 6051.04 6046.83 72.01 o 7 2 1 1357.76 1424.81 33.06 o 8 2 1 5.03 10.70 19.12 < 9 2 1 2588.07 2642.86 87.28 o 10 2 1 450.70 404.90 65.29 o 11 2 1 5125.24 5368.50 229.50 o -14 3 1 534.06 568.41 80.95 o -13 3 1 1010.59 1004.72 41.52 o -12 3 1 371.08 344.43 23.95 o -11 3 1 2370.43 2329.60 51.44 o -10 3 1 2884.25 2927.39 43.33 o -9 3 1 631.73 593.62 28.68 o -8 3 1 35.00 38.87 10.87 o -7 3 1 421.46 437.09 12.70 o -6 3 1 3033.87 3057.09 39.78 o -5 3 1 3.26 18.75 9.11 < -4 3 1 1361.62 1355.68 23.00 o -3 3 1 4678.15 4973.42 38.81 o -2 3 1 6.19 15.86 7.47 < -1 3 1 12681.30 12947.30 75.08 o 0 3 1 5653.93 5582.45 56.00 o 1 3 1 3364.70 3225.57 31.71 o 2 3 1 156.21 156.05 8.70 o 3 3 1 573.80 604.63 13.89 o 4 3 1 2559.34 2490.85 30.48 o 5 3 1 12826.10 12488.40 84.88 o 6 3 1 3583.70 3576.82 57.48 o 7 3 1 1390.51 1394.26 28.26 o 8 3 1 816.19 825.93 31.65 o 9 3 1 1242.05 1326.81 45.31 o 10 3 1 30.16 -55.02 69.01 < 11 3 1 38.65 47.37 72.90 < -14 4 1 132.67 45.11 57.89 < -13 4 1 135.43 130.99 28.81 o -12 4 1 30.49 6.52 24.29 < -11 4 1 890.70 907.49 32.10 o -10 4 1 768.44 779.59 27.85 o 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2 58.32 50.78 15.86 o 7 8 2 608.57 590.06 22.47 o 8 8 2 1.54 2.17 21.10 < 9 8 2 23.10 88.74 26.71 o 10 8 2 2.39 -15.46 28.18 < -13 9 2 2334.76 2413.05 100.65 o -12 9 2 598.24 584.69 37.79 o -11 9 2 3.85 7.89 26.94 < -10 9 2 19.04 7.89 22.45 < -9 9 2 4885.89 4723.09 61.26 o -8 9 2 192.95 186.12 16.55 o -7 9 2 1724.38 1710.72 26.98 o -6 9 2 965.89 955.24 19.63 o -5 9 2 87.23 98.65 11.73 o -4 9 2 951.80 911.26 19.98 o -3 9 2 413.59 438.08 18.12 o -2 9 2 37.23 46.34 16.00 < -1 9 2 1650.10 1642.74 26.51 o 0 9 2 197.95 214.92 19.28 o 1 9 2 2575.72 2646.01 36.76 o 2 9 2 535.22 531.79 23.83 o 3 9 2 5148.26 5150.91 53.62 o 4 9 2 685.52 675.82 20.84 o 5 9 2 1103.79 1071.96 26.16 o 6 9 2 373.90 399.81 18.90 o 7 9 2 3777.09 3766.42 51.83 o 8 9 2 478.65 444.71 29.43 o 9 9 2 1880.53 1910.42 52.33 o 10 9 2 839.27 839.33 39.34 o 11 9 2 196.14 136.85 79.88 < -12 10 2 163.34 120.86 48.37 < -11 10 2 388.92 367.06 32.65 o -10 10 2 180.04 172.44 27.08 o -9 10 2 874.88 837.91 39.23 o -8 10 2 8.18 11.03 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2636.12 43.48 o 4 11 2 481.14 503.29 23.21 o 5 11 2 482.20 486.98 28.31 o 6 11 2 35.20 33.65 22.23 < 7 11 2 1109.35 1117.91 43.05 o 8 11 2 364.98 378.93 31.12 o 9 11 2 205.73 214.35 32.06 o 10 11 2 100.30 55.64 37.63 < -10 12 2 319.56 390.86 47.78 o -9 12 2 8.29 1.48 29.76 < -8 12 2 616.03 636.57 35.96 o -7 12 2 1087.96 1163.88 39.05 o -6 12 2 580.59 571.64 22.65 o -5 12 2 205.85 201.62 16.75 o -4 12 2 95.79 99.89 19.05 o -3 12 2 2.01 -3.06 18.90 < -2 12 2 2227.95 2236.02 32.24 o -1 12 2 11.21 18.60 18.30 < 0 12 2 234.62 222.40 20.87 o 1 12 2 95.02 118.32 21.59 o 2 12 2 5.36 21.66 23.36 < 3 12 2 140.32 151.01 26.03 o 4 12 2 26.24 14.98 22.66 < 5 12 2 1864.31 1808.24 61.02 o 6 12 2 301.61 280.40 29.19 o 7 12 2 651.82 595.93 36.31 o 8 12 2 75.30 62.31 32.81 < 9 12 2 35.98 125.28 50.73 < -9 13 2 1250.49 1222.90 69.71 o -8 13 2 96.02 136.56 34.75 o -7 13 2 918.32 864.02 41.39 o -6 13 2 2281.79 2334.06 45.82 o -5 13 2 9.61 -14.81 19.60 < -4 13 2 609.78 614.08 23.80 o -3 13 2 15.06 32.62 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15 2 449.90 569.58 70.13 o -15 0 3 1223.33 1185.17 46.92 o -13 0 3 316.80 305.55 26.97 o -11 0 3 923.26 950.82 34.41 o -9 0 3 5051.62 4974.33 64.46 o -7 0 3 7548.85 7301.38 69.14 o -5 0 3 297.52 315.80 14.68 o -3 0 3 19421.90 19417.20 117.11 o -1 0 3 6017.24 6019.21 70.90 o 1 0 3 3347.61 3265.01 31.67 o 3 0 3 5900.47 6326.33 55.42 o 5 0 3 2132.72 2058.34 63.89 o 7 0 3 2239.59 2380.65 116.39 o 9 0 3 13049.50 13089.50 316.70 o 11 0 3 1028.59 951.73 99.46 o -16 1 3 118.61 337.27 69.29 o -15 1 3 427.20 441.45 32.61 o -14 1 3 2607.17 2563.70 44.82 o -13 1 3 663.07 632.77 23.13 o -12 1 3 116.59 153.87 16.16 o -11 1 3 1.42 -7.17 13.24 < -10 1 3 1853.94 1836.86 30.75 o -9 1 3 95.91 83.35 15.36 o -8 1 3 2191.18 2062.20 25.51 o -7 1 3 1033.16 1005.55 18.54 o -6 1 3 10002.10 10190.80 63.21 o -5 1 3 4899.84 4709.48 37.26 o -4 1 3 1161.10 1066.79 19.70 o -3 1 3 5889.53 5773.44 44.10 o -2 1 3 24234.10 24645.40 82.10 o -1 1 3 1455.51 1532.90 25.18 o 0 1 3 8873.04 8591.36 47.91 o 1 1 3 2297.42 2216.74 40.01 o 2 1 3 5621.00 5496.42 34.91 o 3 1 3 2519.53 2524.34 27.34 o 4 1 3 13451.80 13203.00 95.36 o 5 1 3 787.48 782.04 28.97 o 6 1 3 3039.75 3063.57 69.91 o 7 1 3 711.31 735.91 39.98 o 8 1 3 2894.29 2875.09 162.22 o 9 1 3 1961.23 2004.93 134.05 o 10 1 3 403.00 486.91 74.65 o 11 1 3 2056.77 2255.86 152.70 o -16 2 3 631.98 625.03 101.31 o -15 2 3 1868.16 1920.02 51.90 o -14 2 3 175.34 170.01 21.46 o -13 2 3 3296.84 3210.42 47.67 o -12 2 3 1824.24 1829.19 34.37 o -11 2 3 4553.81 4531.62 50.03 o -10 2 3 336.93 341.57 16.33 o -9 2 3 11.13 21.59 15.38 < -8 2 3 6332.54 6332.86 44.40 o -7 2 3 2918.73 2952.64 28.75 o -6 2 3 103.51 124.10 11.07 o -5 2 3 2909.85 2798.24 28.15 o -4 2 3 2929.48 2759.42 25.97 o -3 2 3 388.26 462.51 10.76 o -2 2 3 1899.74 2024.26 24.15 o -1 2 3 17214.50 17112.10 73.98 o 0 2 3 491.04 455.91 11.11 o 1 2 3 9062.81 8597.97 41.51 o 2 2 3 1040.54 1208.31 16.29 o 3 2 3 384.58 451.91 15.51 o 4 2 3 4665.83 4533.78 52.88 o 5 2 3 14569.00 13924.20 162.03 o 6 2 3 1246.98 1318.46 48.46 o 7 2 3 3093.41 3221.95 81.76 o 8 2 3 1597.96 1569.34 85.47 o 9 2 3 81.94 95.36 40.21 < 10 2 3 2291.32 2539.87 156.17 o 11 2 3 1060.79 1180.55 108.34 o -15 3 3 4.76 15.12 40.15 < -14 3 3 77.81 58.99 24.26 < -13 3 3 63.64 68.51 18.47 o -12 3 3 790.77 751.89 23.33 o -11 3 3 2683.93 2650.96 41.78 o -10 3 3 2419.10 2326.83 32.87 o -9 3 3 2377.53 2338.30 32.53 o -8 3 3 3025.56 2969.15 31.18 o -7 3 3 2275.08 2249.77 24.35 o -6 3 3 5698.73 5664.28 40.48 o -5 3 3 19325.00 19617.70 74.27 o -4 3 3 103.25 114.10 7.65 o -3 3 3 12451.90 13463.50 55.71 o -2 3 3 182.54 201.46 7.73 o -1 3 3 1749.72 1370.89 17.18 o 0 3 3 3747.86 3956.19 27.58 o 1 3 3 32.84 14.64 6.98 < 2 3 3 364.09 392.87 11.70 o 3 3 3 974.93 955.43 20.75 o 4 3 3 300.93 290.18 21.95 o 5 3 3 5530.75 5506.76 76.26 o 6 3 3 656.53 624.37 36.38 o 7 3 3 8252.51 7933.57 129.16 o 8 3 3 51.65 -1.78 63.78 < 9 3 3 2.39 -12.02 41.39 < 10 3 3 274.79 250.94 57.40 o 11 3 3 2400.62 2639.68 172.62 o -15 4 3 3.38 -12.21 41.14 < -14 4 3 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-6 5 3 66.55 75.58 8.36 o -5 5 3 6948.23 7003.24 41.20 o -4 5 3 40.82 54.81 8.64 o -3 5 3 5286.56 5127.41 38.26 o -2 5 3 3323.56 3333.60 28.12 o -1 5 3 21416.00 21946.80 66.89 o 0 5 3 6008.03 6138.66 35.21 o 1 5 3 1021.01 1006.84 16.59 o 2 5 3 3655.93 3617.02 38.36 o 3 5 3 13025.60 13045.90 85.28 o 4 5 3 8400.70 8253.62 63.58 o 5 5 3 4249.07 4190.10 45.52 o 6 5 3 86.67 80.84 21.59 o 7 5 3 5234.64 5226.44 88.73 o 8 5 3 28.98 91.47 33.85 < 9 5 3 943.63 1079.70 56.28 o 10 5 3 12.52 -48.04 61.49 < -14 6 3 87.91 67.97 38.02 < -13 6 3 48.75 51.84 29.36 < -12 6 3 1434.14 1396.55 33.64 o -11 6 3 0.33 43.90 19.31 < -10 6 3 352.09 329.34 16.70 o -9 6 3 1855.23 1780.22 27.51 o -8 6 3 8442.15 8525.72 54.22 o -7 6 3 1864.41 1876.36 26.52 o -6 6 3 2.96 8.41 9.04 < -5 6 3 455.85 440.11 11.45 o -4 6 3 12966.30 13093.60 53.29 o -3 6 3 3909.34 3892.35 32.85 o -2 6 3 2516.92 2559.57 24.61 o -1 6 3 512.09 473.99 12.88 o 0 6 3 1897.03 1897.25 26.38 o 1 6 3 235.16 249.44 10.16 o 2 6 3 868.35 867.89 20.87 o 3 6 3 6.43 5.60 11.00 < 4 6 3 45.85 39.62 11.56 o 5 6 3 242.26 236.09 20.79 o 6 6 3 37.03 3.97 24.50 < 7 6 3 2125.99 2192.57 46.06 o 8 6 3 1810.29 1821.23 71.41 o 9 6 3 1603.38 1818.80 74.88 o 10 6 3 2647.83 2451.42 162.69 o -14 7 3 258.92 306.24 57.63 o -13 7 3 141.72 167.63 31.32 o -12 7 3 1012.94 1021.52 37.85 o -11 7 3 2344.80 2318.67 40.58 o -10 7 3 177.54 136.63 18.00 o -9 7 3 552.18 527.36 17.54 o -8 7 3 2.16 4.23 12.63 < -7 7 3 2553.56 2581.73 30.57 o -6 7 3 586.89 585.48 17.69 o -5 7 3 1902.49 1910.99 23.21 o -4 7 3 73.44 68.02 8.20 o -3 7 3 239.93 217.14 8.56 o -2 7 3 505.08 525.98 11.94 o -1 7 3 601.80 581.09 14.06 o 0 7 3 1695.07 1666.58 22.01 o 1 7 3 345.86 364.05 12.05 o 2 7 3 4355.01 4421.57 40.64 o 3 7 3 127.36 127.76 12.35 o 4 7 3 813.50 829.62 24.61 o 5 7 3 9.29 20.61 23.13 < 6 7 3 55.32 39.93 18.46 < 7 7 3 11.30 13.53 17.55 < 8 7 3 52.70 82.68 26.09 o 9 7 3 8.21 -19.05 43.30 < 10 7 3 63.38 -134.94 111.26 < -13 8 3 11.00 56.51 35.57 < -12 8 3 2285.60 2250.07 63.30 o 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1520.27 29.86 o 1 9 3 10.76 8.25 13.65 < 2 9 3 92.43 96.88 14.66 o 3 9 3 6498.43 6569.46 62.63 o 4 9 3 598.07 580.40 21.63 o 5 9 3 124.48 108.28 17.60 o 6 9 3 2399.90 2379.90 45.20 o 7 9 3 1490.33 1469.74 36.11 o 8 9 3 975.26 1018.76 36.95 o 9 9 3 184.71 259.86 46.71 o -12 10 3 363.30 393.52 50.97 o -11 10 3 583.44 640.58 39.21 o -10 10 3 907.55 939.56 31.12 o -9 10 3 1565.21 1569.62 35.68 o -8 10 3 323.72 330.05 21.32 o -7 10 3 770.17 762.28 20.38 o -6 10 3 1.32 -0.34 15.08 < -5 10 3 1030.90 1054.92 20.48 o -4 10 3 52.06 68.10 12.86 o -3 10 3 1693.12 1693.63 24.65 o -2 10 3 1027.81 1037.36 23.09 o -1 10 3 469.17 478.59 17.76 o 0 10 3 1852.59 1863.09 31.46 o 1 10 3 750.01 767.46 22.23 o 2 10 3 266.64 270.22 16.65 o 3 10 3 276.12 293.19 18.69 o 4 10 3 211.75 218.33 19.65 o 5 10 3 381.52 360.27 22.29 o 6 10 3 562.96 558.36 26.42 o 7 10 3 253.49 240.30 30.33 o 8 10 3 374.50 396.35 29.00 o 9 10 3 1401.96 1347.21 48.51 o -11 11 3 144.34 223.71 49.95 o -10 11 3 17.23 -18.26 31.49 < -9 11 3 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35.99 < -13 3 9 11.61 -13.26 23.78 < -12 3 9 12.60 26.11 20.23 < -11 3 9 100.12 93.12 21.47 o -10 3 9 18.49 51.64 22.96 < -9 3 9 577.21 545.44 24.16 o -8 3 9 829.40 831.73 26.29 o -7 3 9 139.19 133.35 18.74 o -6 3 9 2517.00 2484.68 52.59 o -5 3 9 5194.01 5056.19 65.64 o -4 3 9 1563.67 1548.29 43.38 o -3 3 9 3072.46 2898.27 53.90 o -2 3 9 232.23 232.54 30.87 o -1 3 9 157.09 173.27 34.67 o 0 3 9 1732.45 1728.87 67.89 o 1 3 9 3094.32 3343.37 90.59 o 2 3 9 33.04 5.61 37.52 < 3 3 9 510.96 426.34 63.30 o 4 3 9 43.86 38.42 57.29 < 5 3 9 303.02 277.92 68.10 o -14 4 9 16.58 25.41 38.07 < -13 4 9 20.40 5.83 24.42 < -12 4 9 1954.40 2036.82 41.27 o -11 4 9 6.14 20.34 21.18 < -10 4 9 257.01 347.88 31.62 o -9 4 9 3.16 -20.48 24.60 < -8 4 9 791.45 779.03 26.30 o -7 4 9 1576.99 1549.79 32.61 o -6 4 9 917.29 903.45 27.30 o -5 4 9 34.08 18.03 26.28 < -4 4 9 28.71 13.68 19.33 < -3 4 9 1455.43 1492.62 37.53 o -2 4 9 63.30 58.59 22.57 < -1 4 9 1812.21 1799.14 50.94 o 0 4 9 28.45 28.74 38.85 < 1 4 9 7.96 26.65 61.89 < 2 4 9 907.83 965.75 60.81 o 3 4 9 2162.91 2108.85 120.11 o 4 4 9 7.58 53.37 65.02 < 5 4 9 373.25 571.16 82.73 o 6 4 9 1417.54 1620.40 125.03 o -14 5 9 834.82 1025.12 105.89 o -13 5 9 3867.28 3978.84 59.58 o -12 5 9 442.58 461.17 25.10 o -11 5 9 308.14 345.65 28.53 o -10 5 9 47.55 18.93 24.65 < -9 5 9 3559.93 3661.16 63.43 o -8 5 9 1275.42 1247.49 34.01 o -7 5 9 2962.93 2938.85 44.52 o -6 5 9 1242.32 1212.57 28.79 o -5 5 9 54.36 18.74 25.75 < -4 5 9 444.28 401.65 23.36 o -3 5 9 1896.22 1891.99 42.28 o -2 5 9 673.91 636.28 29.68 o -1 5 9 1144.57 1133.40 42.53 o 0 5 9 65.73 48.81 30.99 < 1 5 9 87.79 96.91 30.91 o 2 5 9 45.84 60.73 38.67 < 3 5 9 3733.23 3709.77 121.43 o 4 5 9 1300.17 1228.16 73.80 o 5 5 9 3441.25 3227.82 177.66 o -13 6 9 543.76 537.17 36.96 o -12 6 9 6.06 55.09 30.61 < -11 6 9 38.71 53.43 29.52 < -10 6 9 1187.29 1261.60 46.68 o -9 6 9 3.88 33.38 33.86 < -8 6 9 119.66 133.12 27.59 o -7 6 9 274.02 301.56 23.68 o -6 6 9 2466.01 2428.77 39.92 o -5 6 9 197.12 191.22 22.40 o -4 6 9 805.72 788.59 32.19 o -3 6 9 2990.52 2847.15 65.58 o -2 6 9 9858.24 9695.63 116.60 o -1 6 9 927.58 959.57 39.22 o 0 6 9 485.29 527.55 30.44 o 1 6 9 1.25 -46.28 28.44 < 2 6 9 3177.41 3162.30 82.92 o 3 6 9 1028.91 972.27 62.55 o 4 6 9 827.11 931.98 63.35 o -12 7 9 581.64 657.35 41.35 o -11 7 9 46.46 40.45 30.59 < -10 7 9 78.18 104.66 29.08 o -9 7 9 328.01 369.79 29.94 o -8 7 9 819.92 789.55 36.74 o -7 7 9 4.96 -18.90 27.47 < -6 7 9 908.88 893.17 28.38 o -5 7 9 1878.11 1883.24 38.36 o -4 7 9 384.31 365.28 30.22 o -3 7 9 71.78 62.40 28.90 < -2 7 9 50.36 59.78 29.30 < -1 7 9 1015.49 1100.20 39.20 o 0 7 9 871.24 851.20 36.63 o 1 7 9 615.08 628.11 36.70 o 2 7 9 1215.15 1279.98 54.90 o 3 7 9 2.61 -76.62 60.34 < -12 8 9 812.57 861.05 65.44 o -11 8 9 730.26 653.49 44.16 o -10 8 9 2363.09 2265.73 65.90 o -9 8 9 15.59 1.61 29.39 < -8 8 9 1.75 -7.72 27.04 < -7 8 9 75.90 84.98 31.90 < -6 8 9 868.89 883.82 35.69 o -5 8 9 106.88 112.97 25.27 o -4 8 9 203.74 194.30 25.34 o -3 8 9 74.15 94.79 34.47 < -2 8 9 1064.52 1049.89 40.64 o -1 8 9 605.68 607.06 33.93 o 0 8 9 7.55 67.62 44.57 < 1 8 9 46.99 72.66 53.99 < 2 8 9 1089.01 870.45 113.68 o -11 9 9 40.34 42.71 60.65 < -10 9 9 58.34 64.79 34.72 < -9 9 9 643.35 667.95 38.66 o -8 9 9 72.07 51.11 30.00 < -7 9 9 871.36 825.15 41.18 o -6 9 9 663.30 647.45 35.60 o -5 9 9 67.11 70.11 25.99 < -4 9 9 4194.95 4230.54 73.12 o -3 9 9 211.97 281.24 44.60 o -2 9 9 12.68 17.31 76.62 < -1 9 9 7.80 -22.28 109.75 < -10 10 9 782.34 723.86 63.55 o -9 10 9 39.26 88.19 37.82 < -8 10 9 449.60 412.78 35.45 o -7 10 9 845.78 887.52 43.10 o -6 10 9 6.28 41.31 31.17 < -5 10 9 577.44 579.45 34.64 o -4 10 9 935.77 982.83 40.12 o -3 10 9 1270.23 1274.35 45.01 o -8 11 9 487.89 392.26 61.44 o -7 11 9 66.99 3.19 38.24 < -6 11 9 433.55 429.82 34.55 o -5 11 9 0.30 7.61 32.86 < -4 11 9 24.52 10.73 34.56 < -3 11 9 689.94 671.51 37.16 o -2 11 9 287.56 273.67 71.08 o -7 12 9 358.84 313.84 100.88 o -6 12 9 197.83 285.55 55.99 o -5 12 9 419.35 429.46 38.07 o -4 12 9 725.66 770.63 39.95 o -3 12 9 792.16 818.63 42.96 o -2 12 9 99.39 169.73 45.16 o -4 13 9 1415.89 1120.41 102.68 o -3 13 9 12.41 67.93 68.76 < -2 13 9 2.54 70.73 63.48 < -14 0 10 3.03 -148.14 55.40 < -12 0 10 1966.07 2052.19 57.13 o -10 0 10 4.47 34.61 94.63 < -8 0 10 308.63 401.82 41.18 o -6 0 10 1466.99 1462.75 51.22 o -4 0 10 5906.41 5910.07 88.12 o -2 0 10 3871.32 3668.91 82.88 o 0 0 10 16354.10 15617.20 195.25 o 2 0 10 613.74 557.21 57.32 o 4 0 10 3849.88 3819.32 181.67 o -14 1 10 23.55 33.89 39.99 < -13 1 10 1.73 -8.12 23.42 < -12 1 10 557.72 571.11 25.14 o -11 1 10 296.74 321.43 23.09 o -10 1 10 1278.80 1350.63 48.73 o -9 1 10 135.18 129.65 36.87 o -8 1 10 106.45 62.78 31.04 < -7 1 10 599.30 549.82 26.51 o -6 1 10 800.86 762.87 27.51 o -5 1 10 1189.31 1256.42 32.73 o -4 1 10 773.29 738.33 31.19 o -3 1 10 405.65 416.03 39.35 o -2 1 10 586.88 617.01 44.07 o -1 1 10 642.78 627.10 31.30 o 0 1 10 16.20 0.63 24.51 < 1 1 10 421.52 440.64 29.50 o 2 1 10 13.73 -33.46 31.03 < 3 1 10 934.71 1007.62 52.79 o 4 1 10 850.82 912.46 62.95 o 5 1 10 1000.74 864.93 69.64 o -14 2 10 548.29 571.06 43.84 o -13 2 10 31.51 19.27 24.62 < -12 2 10 23.12 23.09 24.39 < -11 2 10 16.38 30.14 26.68 < -10 2 10 1048.00 1115.01 39.71 o -9 2 10 367.60 450.09 36.37 o -8 2 10 1924.74 1946.51 57.08 o -7 2 10 8.34 -38.43 24.42 < -6 2 10 467.37 489.69 24.26 o -5 2 10 251.06 245.84 21.58 o -4 2 10 425.06 430.50 32.00 o -3 2 10 528.14 507.39 28.03 o -2 2 10 960.08 921.78 43.61 o -1 2 10 28.51 61.75 24.54 < 0 2 10 73.77 90.63 28.17 o 1 2 10 516.11 498.51 34.90 o 2 2 10 32.15 12.56 37.83 < 3 2 10 973.65 1028.57 69.53 o 4 2 10 2858.96 3110.30 163.64 o -14 3 10 671.99 654.30 54.72 o -13 3 10 3.19 -5.96 29.53 < -12 3 10 1063.51 1154.03 40.18 o -11 3 10 185.08 208.96 26.57 o -10 3 10 2.65 6.60 25.42 < -9 3 10 218.35 192.48 28.28 o -8 3 10 92.28 127.40 32.43 o -7 3 10 1360.22 1402.15 40.25 o -6 3 10 245.43 238.75 26.76 o -5 3 10 27.49 25.62 21.97 < -4 3 10 1434.24 1372.83 38.83 o -3 3 10 2882.67 2788.42 58.79 o -2 3 10 3934.61 3962.10 68.92 o -1 3 10 674.99 670.54 34.16 o 0 3 10 44.17 61.83 25.87 < 1 3 10 68.50 60.12 31.82 < 2 3 10 1764.90 1785.01 85.73 o 3 3 10 1920.33 2034.72 128.91 o 4 3 10 678.55 818.58 83.44 o -13 4 10 604.78 696.59 37.27 o -12 4 10 26.14 24.67 31.28 < -11 4 10 97.72 65.56 29.28 < -10 4 10 504.80 528.42 32.01 o -9 4 10 4940.84 5058.58 78.31 o -8 4 10 281.53 288.95 30.33 o -7 4 10 1601.26 1611.62 43.75 o -6 4 10 1223.98 1205.05 36.86 o -5 4 10 3009.53 2929.57 52.25 o -4 4 10 677.65 688.76 29.12 o -3 4 10 3496.85 3399.40 60.96 o -2 4 10 1132.25 1130.23 37.03 o -1 4 10 752.96 792.66 30.61 o 0 4 10 1913.38 1869.35 49.01 o 1 4 10 363.01 376.25 33.16 o 2 4 10 1903.23 1708.66 119.26 o 3 4 10 3293.10 3552.54 171.48 o -13 5 10 187.15 200.88 55.39 o -12 5 10 731.32 760.06 41.18 o -11 5 10 21.10 47.17 31.02 < -10 5 10 1054.96 1061.11 44.06 o -9 5 10 43.01 38.54 26.49 < -8 5 10 193.93 228.61 29.27 o -7 5 10 160.86 161.13 35.29 o -6 5 10 1117.03 1070.46 36.98 o -5 5 10 232.23 240.98 28.68 o -4 5 10 1898.64 1872.09 45.68 o -3 5 10 2.39 13.79 23.93 < -2 5 10 198.96 221.89 24.87 o -1 5 10 200.83 206.77 27.13 o 0 5 10 1.38 -32.19 29.93 < 1 5 10 8.46 30.44 39.73 < 2 5 10 279.40 189.32 72.14 < 3 5 10 193.83 277.59 73.90 o -12 6 10 9.94 1.85 35.80 < -11 6 10 4.10 -12.74 32.37 < -10 6 10 1118.36 1172.37 45.61 o -9 6 10 30.45 -2.36 28.73 < -8 6 10 145.54 131.40 34.60 o -7 6 10 306.35 322.86 37.84 o -6 6 10 53.79 10.76 37.84 < -5 6 10 594.80 590.56 35.09 o -4 6 10 121.61 144.70 30.12 o -3 6 10 749.20 766.69 35.48 o -2 6 10 542.29 567.25 33.69 o -1 6 10 1346.05 1392.76 49.02 o 0 6 10 27.40 -5.23 33.29 < 1 6 10 6426.32 6390.61 121.19 o 2 6 10 1733.19 1789.78 125.71 o -12 7 10 90.08 96.55 59.16 < -11 7 10 506.26 543.77 36.68 o -10 7 10 363.61 356.76 32.91 o -9 7 10 923.51 936.77 44.37 o -8 7 10 450.15 409.99 30.07 o -7 7 10 603.35 572.06 32.22 o -6 7 10 77.21 44.95 53.21 < -5 7 10 1524.57 1415.81 74.03 o -4 7 10 1167.36 1251.02 53.97 o -3 7 10 71.13 97.59 36.07 < -2 7 10 2578.51 2585.53 67.68 o -1 7 10 14.89 24.47 37.62 < 0 7 10 82.59 57.94 45.68 < 1 7 10 2.18 -42.35 74.44 < -11 8 10 117.42 78.49 56.38 < -10 8 10 192.46 158.53 36.33 o -9 8 10 1249.01 1279.97 50.91 o -8 8 10 2703.31 2720.70 67.09 o -7 8 10 1424.34 1386.98 49.70 o -6 8 10 8.85 -55.46 36.88 < -3 8 10 477.37 622.42 73.94 o -2 8 10 149.22 89.20 69.29 < -1 8 10 20.15 -12.72 78.54 < -10 9 10 342.51 279.19 62.69 o -9 9 10 65.13 70.39 36.89 < -8 9 10 13.92 28.53 33.85 < -7 9 10 0.08 9.70 34.93 < -6 9 10 59.17 85.64 33.61 < -5 9 10 9.94 -80.96 63.92 < -9 10 10 19.14 87.41 60.96 < -8 10 10 62.50 71.96 38.47 < -7 10 10 1917.41 1860.02 58.94 o -6 10 10 31.79 43.85 36.36 < -5 10 10 1881.57 1885.28 67.02 o -7 11 10 394.57 328.65 62.13 o -6 11 10 410.94 330.40 41.67 o -5 11 10 750.59 709.51 42.80 o -4 11 10 92.19 67.84 79.93 < -5 12 10 494.65 360.85 71.17 o -4 12 10 17.31 2.52 73.35 < -13 0 11 2292.18 2416.06 75.97 o -7 0 11 2202.76 2168.80 74.11 o -5 0 11 52.18 95.39 29.92 o -3 0 11 58.17 11.36 32.23 < -1 0 11 2507.89 2535.85 86.64 o 1 0 11 111.92 155.27 44.63 o 3 0 11 6400.34 6793.25 238.31 o -13 1 11 239.21 250.24 35.26 o -12 1 11 10.14 -165.23 71.94 < -8 1 11 34.54 158.09 49.96 o -7 1 11 1111.29 1191.58 38.24 o -6 1 11 847.15 860.10 31.16 o -5 1 11 282.19 299.33 22.38 o -4 1 11 8.85 13.83 21.66 < -3 1 11 3241.35 3267.51 59.80 o -2 1 11 509.11 513.32 33.19 o -1 1 11 593.10 606.17 35.11 o 0 1 11 443.32 446.72 30.01 o 1 1 11 63.13 37.40 34.53 < 2 1 11 58.92 -38.88 44.16 < 3 1 11 114.01 111.00 53.00 < -13 2 11 22.49 50.46 41.59 < -12 2 11 166.18 218.47 36.27 o -11 2 11 134.58 76.94 62.78 < -8 2 11 146.35 117.93 55.47 < -7 2 11 578.48 543.19 31.60 o -6 2 11 226.10 261.84 26.14 o -5 2 11 2228.54 2213.67 44.45 o -4 2 11 606.99 623.85 30.47 o -3 2 11 108.83 150.65 26.01 o -2 2 11 35.03 26.63 27.25 < -1 2 11 4.26 2.63 30.63 < 0 2 11 25.23 14.25 34.47 < 1 2 11 617.06 595.59 39.33 o 2 2 11 51.16 -27.03 55.39 < 3 2 11 1403.95 1352.20 123.44 o -13 3 11 5.39 -37.56 59.78 < -12 3 11 471.78 477.61 37.50 o -11 3 11 1244.25 1361.94 54.44 o -8 3 11 0.13 -23.71 53.54 < -7 3 11 15.67 1.89 30.50 < -6 3 11 527.80 561.97 30.65 o -5 3 11 249.96 288.27 28.76 o -4 3 11 59.67 76.00 27.52 < -3 3 11 23.75 35.82 27.28 < -2 3 11 512.39 426.77 29.37 o -1 3 11 41.46 64.72 30.51 < 0 3 11 209.00 267.48 33.39 o 1 3 11 1149.04 1118.99 47.07 o 2 3 11 235.59 227.19 56.44 o -13 4 11 696.40 747.30 61.20 o -12 4 11 61.78 124.85 37.15 o -11 4 11 798.01 914.25 39.94 o -10 4 11 185.12 192.53 63.38 o -8 4 11 229.31 226.20 85.00 < -7 4 11 1317.05 1390.39 49.80 o -6 4 11 350.34 428.92 33.90 o -5 4 11 2937.69 2925.31 58.01 o -4 4 11 4477.18 4414.47 74.89 o -3 4 11 2045.79 2017.71 50.61 o -2 4 11 104.24 97.48 27.43 o -1 4 11 109.78 85.90 28.86 < 0 4 11 2805.17 2830.35 69.87 o 1 4 11 613.18 598.20 52.89 o -12 5 11 222.55 198.83 39.61 o -11 5 11 231.25 206.09 35.06 o -10 5 11 460.61 442.58 40.63 o -7 5 11 58.93 -48.78 82.03 < -6 5 11 1.67 11.38 61.50 < -5 5 11 10.01 -25.08 47.72 < -4 5 11 361.96 393.90 31.78 o -3 5 11 240.74 262.59 30.54 o -2 5 11 48.70 -5.96 29.75 < -1 5 11 648.62 670.52 34.87 o 0 5 11 989.35 997.91 42.66 o 1 5 11 9.87 -76.08 78.21 < -12 6 11 839.00 857.88 65.26 o -11 6 11 103.48 144.37 38.72 o -10 6 11 2.53 -29.60 36.68 < -9 6 11 56.80 -93.47 71.29 < -5 6 11 368.65 361.10 68.51 o -4 6 11 73.97 149.39 67.52 < -3 6 11 321.96 300.51 69.19 o -2 6 11 230.97 165.99 62.30 < -1 6 11 58.36 54.72 69.64 < 0 6 11 189.02 231.85 95.36 < -11 7 11 1583.35 1740.83 86.81 o -10 7 11 2.07 83.12 46.22 < -9 7 11 439.55 516.82 37.27 o -8 7 11 837.96 979.46 82.22 o -1 7 11 308.08 280.14 119.25 < -10 8 11 0.79 -49.63 66.66 < -9 8 11 1167.05 1150.97 49.63 o -8 8 11 1.33 -6.02 55.81 < -9 9 11 42.85 130.84 64.77 < -8 9 11 203.50 175.14 43.39 o -7 9 11 253.48 232.48 82.90 < -8 10 11 387.40 372.09 69.53 o -7 10 11 84.82 15.89 96.95 < -6 0 12 1608.60 1637.55 60.41 o -4 0 12 1062.27 1062.79 49.19 o -2 0 12 1422.73 1437.87 69.29 o 0 0 12 365.86 229.74 58.00 o 2 0 12 298.23 624.91 101.34 o -7 1 12 718.82 813.38 60.43 o -6 1 12 153.73 89.97 40.43 < -5 1 12 338.60 353.14 28.56 o -4 1 12 1465.51 1508.56 43.59 o -3 1 12 872.89 887.26 43.11 o -2 1 12 106.89 85.04 38.35 < -1 1 12 441.05 473.23 39.22 o 0 1 12 3375.75 3182.11 81.19 o 1 1 12 842.23 863.71 57.50 o 2 1 12 4602.12 4415.55 210.38 o -7 2 12 142.56 136.31 70.07 < -6 2 12 466.54 531.92 46.52 o -5 2 12 26.71 9.83 36.10 < -4 2 12 202.53 194.14 32.32 o -3 2 12 1.24 -4.69 34.39 < -2 2 12 4340.83 4255.63 92.19 o -1 2 12 63.36 62.13 39.88 < 0 2 12 778.51 743.18 42.18 o 1 2 12 1237.62 1091.00 81.06 o 2 2 12 726.52 857.83 105.87 o -7 3 12 4465.69 4839.60 165.23 o -6 3 12 989.65 998.08 86.08 o -5 3 12 411.64 386.79 49.74 o -4 3 12 0.96 -18.03 47.35 < -3 3 12 3583.17 3599.29 87.56 o -2 3 12 247.56 298.09 36.23 o -1 3 12 524.49 532.79 47.72 o 0 3 12 140.50 149.09 46.32 o 1 3 12 712.99 716.32 72.03 o -5 4 12 795.03 538.90 78.89 o -4 4 12 1027.45 1095.06 66.25 o -3 4 12 602.96 586.41 55.11 o -2 4 12 152.02 128.36 48.44 < -1 4 12 1925.57 1933.11 82.31 o 0 4 12 36.16 -186.42 110.18 < -4 5 12 2745.82 2750.59 181.57 o -3 5 12 11.03 -13.15 75.64 < -2 5 12 78.06 203.96 111.73 < -1 5 12 2.89 52.27 82.02 < -4 2 13 692.18 782.50 122.08 o loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ?