#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 20/02/2023' # 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. (2014). Z. Kristallogr. 229(5), 345-352. 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 # use this reference if SIR2011 was used for solving of the structure #Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, #G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R. #SIR2011: a new package for crystal structure determination and refinement, #J.Appl.Cryst. (2012) 45, 357-361 # 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 'O32.759 P4 K0.841 Ti1.785 Mn2.041 Fe1.215' _chemical_formula_weight 946.3 _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/c 1' _symmetry_space_group_name_Hall '-P 2ycb' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.547(2) _cell_length_b 20.577(4) _cell_length_c 12.373(2) _cell_angle_alpha 90 _cell_angle_beta 90.09(3) _cell_angle_gamma 90 _cell_volume 2685.3(8) 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 1 0.550(3) 1 0 0 0 1 0 0 0 1 2 0.450(3) -1 0 0.0033 0 -1 0 0 0 1 _cell_formula_units_Z 4 _cell_measurement_reflns_used 47732 _cell_measurement_theta_min 1.92 _cell_measurement_theta_max 32.09 _cell_measurement_temperature 100 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 2.3408 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1833 _exptl_absorpt_coefficient_mu 2.515 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.015 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'multi-scan' _exptl_absorpt_correction_T_min 0.34 _exptl_absorpt_correction_T_max 0.43 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 100 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'synchrotron' _diffrn_radiation_source 'synchrotron' _diffrn_radiation_wavelength 0.7109 _diffrn_radiation_monochromator ? _diffrn_measurement_device 'area detector' _diffrn_measurement_device_type 'dectris Eiger' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 47732 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 32.09 _diffrn_reflns_theta_full 24.06 _diffrn_measured_fraction_theta_max 0.81 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0565 _diffrn_reflns_av_unetI/netI 0.0374 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _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 7459 _reflns_number_gt 6718 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0583 _refine_ls_wR_factor_gt 0.0715 _refine_ls_R_factor_all 0.0625 _refine_ls_wR_factor_ref 0.0722 _refine_ls_goodness_of_fit_ref 2.72 _refine_ls_goodness_of_fit_gt 2.84 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 7459 _refine_ls_number_parameters 357 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0149 _refine_ls_shift/su_mean 0.0013 _refine_diff_density_max 1.79 _refine_diff_density_min -2.49 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _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 Al 0.0659 0.0526 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' F 0.0180 0.0106 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3486 0.8535 '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 0.2025 0.2536 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mg 0.0503 0.0374 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.3394 0.7370 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0114 0.0062 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1041 0.0961 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ti 0.2808 0.4522 '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 Mn1a Mn 0.49523(5) 0.74630(3) 0.24283(4) Uani 0.02257(17) 4 1 d . . . Mn1b Mn 0.99705(5) -0.24617(3) -0.24117(5) Uani 0.02509(18) 4 1 d . . . Fe2a Fe 0.66198(7) 0.50338(3) 0.74304(5) Uani 0.02390(9) 4 0.371(15) d . . . Fe2b Fe 1.16151(7) -0.00346(3) -0.74190(5) Uani 0.02390(9) 4 0.336(13) d . . . Ti2a Ti 0.66198(7) 0.50338(3) 0.74304(5) Uani 0.02390(9) 4 0.629(15) d . . . Ti2b Ti 1.16151(7) -0.00346(3) -0.74190(5) Uani 0.02390(9) 4 0.664(13) d . . . Fe3a Fe 0.5 0.5 0.5 Uani 0.02515(13) 2 0.518(17) d . . . Fe3b Fe 1 0 -0.5 Uani 0.02515(13) 2 0.489(15) d . . . Ti3a Ti 0.5 0.5 0.5 Uani 0.02515(13) 2 0.482(17) d . . . Ti3b Ti 1 0 -0.5 Uani 0.02515(13) 2 0.511(15) d . . . P2a P 0.58498(10) 0.59077(4) 0.29377(8) Uani 0.02145(7) 4 1 d . . . P2b P 1.08536(10) -0.09067(4) -0.29497(8) Uani 0.02145(7) 4 1 d . . . P1a P 0.90884(10) 0.59643(4) 0.80112(8) Uani 0.02145(7) 4 1 d . . . P1b P 1.41037(10) -0.09650(4) -0.80186(8) Uani 0.02145(7) 4 1 d . . . Ow1 O 0.7199(2) 0.85211(10) 0.0575(2) Uani 0.03467(15) 4 0.472(4) d . . . Ow2 O 1.22580(14) -0.35317(6) -0.05422(12) Uani 0.03467(15) 4 0.075(5) d . . . K1 K 0.7199(2) 0.85211(10) 0.0575(2) Uani 0.03467(15) 4 0.248(4) d . . . K2 K 1.22580(14) -0.35317(6) -0.05422(12) Uani 0.03467(15) 4 0.645(5) d . . . X1 O 0.6449(3) 0.50294(10) 0.5981(2) Uani 0.0226(8) 4 1 d . . . X2 O 1.1433(3) -0.00403(11) -0.5965(2) Uani 0.0241(8) 4 1 d . . . O1a O 0.9035(3) 0.67018(12) 0.8063(2) Uani 0.0302(9) 4 1 d . . . O1b O 1.4067(3) -0.17045(12) -0.8035(2) Uani 0.0282(8) 4 1 d . . . O2a O 1.0262(2) 0.57228(13) 0.7399(2) Uani 0.0227(8) 4 1 d . . . O2b O 1.5284(3) -0.07373(15) -0.7385(2) Uani 0.0283(9) 4 1 d . . . O3a O 0.9095(3) 0.56780(11) 0.9163(2) Uani 0.0263(8) 4 1 d . . . O3b O 1.4106(3) -0.06946(11) -0.91756(19) Uani 0.0237(7) 4 1 d . . . O4a O 0.7875(3) 0.57303(13) 0.7423(2) Uani 0.0265(8) 4 1 d . . . O4b O 1.2894(3) -0.07344(13) -0.7452(2) Uani 0.0268(8) 4 1 d . . . O5a O 0.5924(3) 0.66418(12) 0.2859(2) Uani 0.0267(8) 4 1 d . . . O5b O 1.0956(3) -0.16420(12) -0.2877(3) Uani 0.0297(8) 4 1 d . . . O6a O 0.4646(3) 0.56626(15) 0.2350(2) Uani 0.0285(9) 4 1 d . . . O6b O 0.9678(2) -0.06631(14) -0.2360(2) Uani 0.0251(8) 4 1 d . . . O7a O 0.5850(3) 0.56931(12) 0.4132(2) Uani 0.0244(7) 4 1 d . . . O7b O 1.0804(3) -0.06892(11) -0.4132(2) Uani 0.0259(7) 4 1 d . . . O8a O 0.7055(3) 0.56292(13) 0.2402(2) Uani 0.0287(8) 4 1 d . . . O8b O 1.2038(3) -0.06317(13) -0.2394(2) Uani 0.0277(8) 4 1 d . . . O9a O 0.3465(3) 0.68671(14) 0.1760(3) Uani 0.0370(9) 4 1 d . . . O9b O 0.8462(3) -0.18770(14) -0.1757(3) Uani 0.0378(9) 4 1 d . . . O10a O 0.5787(3) 0.74226(12) 0.0811(3) Uani 0.0322(8) 4 1 d . . . O10b O 1.0831(3) -0.24186(13) -0.0747(3) Uani 0.0304(8) 4 1 d . . . O11a O 0.6431(3) 0.80538(13) 0.3125(3) Uani 0.0314(8) 4 1 d . . . O11b O 1.1473(3) -0.30664(15) -0.3074(3) Uani 0.0415(10) 4 1 d . . . O12a O 0.4065(3) 0.74983(13) 0.4020(3) Uani 0.0329(8) 4 1 d . . . O12b O 0.9067(3) -0.25133(13) -0.4058(3) Uani 0.0348(9) 4 1 d . . . O13a O 0.6621(4) 0.50390(11) 0.9163(2) Uani 0.0239(8) 4 1 d . . . O13b O 1.1652(5) -0.00184(12) -0.9143(3) Uani 0.0321(9) 4 1 d . . . O14a O 0.2612(3) 0.64044(12) 0.4392(2) Uani 0.0363(9) 4 1 d . . . O14b O 0.7573(3) -0.14275(13) -0.4402(2) Uani 0.0366(9) 4 1 d . . . O15a O 0.5355(4) 0.40702(16) 1.0139(3) Uani 0.0560(12) 4 1 d . . . O15b O 1.0207(3) 0.09466(14) -1.0071(2) Uani 0.0434(10) 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 Mn1a Mn 0.0199(3) 0.0209(3) 0.0269(3) 0.0013(2) 0.0017(3) 0.00126(19) Mn1b Mn 0.0239(3) 0.0209(3) 0.0304(3) -0.0007(3) 0.0012(4) 0.0025(2) Fe2a Fe 0.01882(18) 0.02185(13) 0.03103(15) 0.00060(12) -0.0004(2) -0.00047(7) Fe2b Fe 0.01882(18) 0.02185(13) 0.03103(15) 0.00060(12) -0.0004(2) -0.00047(7) Ti2a Ti 0.01882(18) 0.02185(13) 0.03103(15) 0.00060(12) -0.0004(2) -0.00047(7) Ti2b Ti 0.01882(18) 0.02185(13) 0.03103(15) 0.00060(12) -0.0004(2) -0.00047(7) Fe3a Fe 0.0285(3) 0.02266(18) 0.0243(2) 0.0015(2) 0.0084(3) 0.00030(9) Fe3b Fe 0.0285(3) 0.02266(18) 0.0243(2) 0.0015(2) 0.0084(3) 0.00030(9) Ti3a Ti 0.0285(3) 0.02266(18) 0.0243(2) 0.0015(2) 0.0084(3) 0.00030(9) Ti3b Ti 0.0285(3) 0.02266(18) 0.0243(2) 0.0015(2) 0.0084(3) 0.00030(9) P2a P 0.0206(2) 0.021523 0.022256 -0.000957 0.000971 0.000604 P2b P 0.0206(2) 0.021523 0.022256 -0.000957 0.000971 0.000604 P1a P 0.0206(2) 0.021523 0.022256 -0.000957 0.000971 0.000604 P1b P 0.0206(2) 0.021523 0.022256 -0.000957 0.000971 0.000604 Ow1 O 0.0382(3) 0.0296(2) 0.0362(3) -0.0017(3) 0.0022(3) 0.00148(15) Ow2 O 0.0382(3) 0.0296(2) 0.0362(3) -0.0017(3) 0.0022(3) 0.00148(15) K1 K 0.0382(3) 0.0296(2) 0.0362(3) -0.0017(3) 0.0022(3) 0.00148(15) K2 K 0.0382(3) 0.0296(2) 0.0362(3) -0.0017(3) 0.0022(3) 0.00148(15) X1 O 0.0234(18) 0.0256(12) 0.0188(13) 0.0010(10) -0.0004(13) -0.0023(9) X2 O 0.0167(17) 0.0284(12) 0.0271(15) 0.0015(10) 0.0027(13) 0.0030(10) O1a O 0.0351(16) 0.0230(12) 0.0326(15) 0.0022(12) 0.0058(14) 0.0017(11) O1b O 0.0301(15) 0.0240(12) 0.0306(15) 0.0012(12) 0.0008(14) -0.0001(10) O2a O 0.0114(13) 0.0253(13) 0.0314(14) 0.0042(9) 0.0034(11) 0.0045(11) O2b O 0.0342(18) 0.0290(15) 0.0217(13) 0.0005(11) 0.0019(13) -0.0015(11) O3a O 0.0250(14) 0.0259(12) 0.0279(13) 0.0006(11) -0.0025(12) 0.0044(10) O3b O 0.0223(13) 0.0280(12) 0.0208(12) -0.0045(11) -0.0028(11) -0.0020(10) O4a O 0.0277(14) 0.0307(13) 0.0210(14) -0.0072(11) -0.0048(11) 0.0008(11) O4b O 0.0170(13) 0.0282(12) 0.0352(18) -0.0008(10) -0.0008(12) 0.0024(11) O5a O 0.0305(14) 0.0263(13) 0.0233(13) -0.0016(11) -0.0024(13) -0.0001(10) O5b O 0.0277(15) 0.0212(12) 0.0402(16) -0.0022(11) -0.0026(14) 0.0024(11) O6a O 0.0374(18) 0.0314(15) 0.0168(12) -0.0004(11) 0.0020(12) -0.0015(11) O6b O 0.0123(13) 0.0261(13) 0.0368(15) 0.0053(9) 0.0048(11) 0.0046(12) O7a O 0.0195(13) 0.0304(12) 0.0234(12) 0.0010(11) 0.0003(11) 0.0000(10) O7b O 0.0281(14) 0.0251(12) 0.0244(13) 0.0046(11) -0.0009(12) 0.0022(10) O8a O 0.0181(13) 0.0288(13) 0.0392(17) 0.0022(10) 0.0017(13) 0.0002(12) O8b O 0.0304(14) 0.0334(14) 0.0192(13) -0.0058(11) -0.0028(12) 0.0045(11) O9a O 0.0200(14) 0.0368(15) 0.054(2) 0.0075(12) 0.0072(15) 0.0026(13) O9b O 0.0334(17) 0.0432(16) 0.0370(16) 0.0115(14) 0.0011(15) -0.0021(13) O10a O 0.0327(15) 0.0275(13) 0.0364(16) 0.0022(11) -0.0100(14) 0.0012(11) O10b O 0.0262(14) 0.0351(14) 0.0298(14) -0.0017(12) -0.0083(13) 0.0015(11) O11a O 0.0207(14) 0.0306(13) 0.0430(16) 0.0008(11) -0.0009(13) 0.0025(12) O11b O 0.0358(17) 0.0379(16) 0.0510(19) 0.0083(14) 0.0047(16) 0.0053(14) O12a O 0.0384(17) 0.0296(12) 0.0307(15) 0.0036(14) -0.0038(15) -0.0004(11) O12b O 0.0268(15) 0.0365(14) 0.0411(18) 0.0007(14) -0.0011(15) 0.0054(13) O13a O 0.0157(14) 0.0331(12) 0.0228(13) 0.0011(9) -0.0019(12) 0.0001(9) O13b O 0.0339(19) 0.0377(15) 0.0247(15) -0.0014(11) 0.0000(16) -0.0022(10) O14a O 0.056(2) 0.0341(13) 0.0190(12) 0.0158(13) -0.0063(14) -0.0067(11) O14b O 0.0411(18) 0.0317(12) 0.0369(15) -0.0090(12) 0.0060(15) -0.0003(13) O15a O 0.070(2) 0.0409(16) 0.057(2) 0.0016(16) 0.0007(19) 0.0118(15) O15b O 0.0543(19) 0.0361(15) 0.0396(17) -0.0109(13) -0.0286(15) 0.0031(11) 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 Mn1a P2a . . 3.3962(16) ? Mn1a P1b . 1_466 3.4013(16) ? Mn1a K1 . . 3.953(3) ? Mn1a K1 . 4_565 4.985(3) ? Mn1a K2 . 1_465 5.073(2) ? Mn1a K2 . 4_455 4.386(2) ? Mn1a O1b . 1_466 2.033(3) ? Mn1a O5a . . 2.047(3) ? Mn1a O9a . . 2.155(3) ? Mn1a O10a . . 2.190(3) ? Mn1a O11a . . 2.156(3) ? Mn1a O12a . . 2.183(3) ? Mn1b P2b . . 3.3987(16) ? Mn1b P1a . 1_544 3.4103(16) ? Mn1b K1 . 1_545 5.131(3) ? Mn1b K1 . 4_554 4.414(3) ? Mn1b K2 . . 4.000(2) ? Mn1b K2 . 4_544 5.003(2) ? Mn1b O1a . 1_544 2.069(3) ? Mn1b O5b . . 2.064(3) ? Mn1b O9b . . 2.154(3) ? Mn1b O10b . . 2.251(3) ? Mn1b O11b . . 2.176(3) ? Mn1b O12b . . 2.250(3) ? Fe2a Ti2a . . 0 ? Fe2a Fe3a . . 3.4569(16) ? Fe2a Ti3a . . 3.4569(16) ? Fe2a P2a . 3_666 3.2774(16) ? Fe2a P2b . 2_755 3.3546(16) ? Fe2a P1a . . 3.3099(16) ? Fe2a P1b . 4_456 3.3193(16) ? Fe2a K1 . 4_565 3.806(3) ? Fe2a K2 . 3_756 5.076(2) ? Fe2a X1 . . 1.803(3) ? Fe2a O2b . 4_456 2.033(3) ? Fe2a O4a . . 1.951(3) ? Fe2a O6a . 3_666 1.977(3) ? Fe2a O8b . 2_755 1.970(3) ? Fe2a O13a . . 2.144(3) ? Fe2b Ti2b . . 0 ? Fe2b Fe3b . . 3.4469(16) ? Fe2b Ti3b . . 3.4469(16) ? Fe2b P2a . 2_744 3.3653(16) ? Fe2b P2b . 3_754 3.2777(16) ? Fe2b P1a . 4_553 3.3240(16) ? Fe2b P1b . . 3.3333(16) ? Fe2b K1 . 3_764 5.151(3) ? Fe2b K2 . 4_544 3.8145(18) ? Fe2b X2 . . 1.810(3) ? Fe2b O2a . 4_553 2.023(3) ? Fe2b O4b . . 1.974(3) ? Fe2b O6b . 3_754 1.999(3) ? Fe2b O8a . 2_744 1.958(3) ? Fe2b O13b . . 2.134(3) ? Ti2a Fe3a . . 3.4569(16) ? Ti2a Ti3a . . 3.4569(16) ? Ti2a P2a . 3_666 3.2774(16) ? Ti2a P2b . 2_755 3.3546(16) ? Ti2a P1a . . 3.3099(16) ? Ti2a P1b . 4_456 3.3193(16) ? Ti2a K1 . 4_565 3.806(3) ? Ti2a K2 . 3_756 5.076(2) ? Ti2a X1 . . 1.803(3) ? Ti2a O2b . 4_456 2.033(3) ? Ti2a O4a . . 1.951(3) ? Ti2a O6a . 3_666 1.977(3) ? Ti2a O8b . 2_755 1.970(3) ? Ti2a O13a . . 2.144(3) ? Ti2b Fe3b . . 3.4469(16) ? Ti2b Ti3b . . 3.4469(16) ? Ti2b P2a . 2_744 3.3653(16) ? Ti2b P2b . 3_754 3.2777(16) ? Ti2b P1a . 4_553 3.3240(16) ? Ti2b P1b . . 3.3333(16) ? Ti2b K1 . 3_764 5.151(3) ? Ti2b K2 . 4_544 3.8145(18) ? Ti2b X2 . . 1.810(3) ? Ti2b O2a . 4_553 2.023(3) ? Ti2b O4b . . 1.974(3) ? Ti2b O6b . 3_754 1.999(3) ? Ti2b O8a . 2_744 1.958(3) ? Ti2b O13b . . 2.134(3) ? Fe3a Ti3a . . 0 ? Fe3a P2a . . 3.2879(13) ? Fe3a P2a . 3_666 3.2879(13) ? Fe3a P1b . 2_754 3.2945(13) ? Fe3a P1b . 4_456 3.2945(13) ? Fe3a K1 . 2_645 3.891(2) ? Fe3a K1 . 4_565 3.891(2) ? Fe3a X1 . . 1.950(3) ? Fe3a X1 . 3_666 1.950(3) ? Fe3a O3b . 2_754 1.994(3) ? Fe3a O3b . 4_456 1.994(3) ? Fe3a O7a . . 1.998(3) ? Fe3a O7a . 3_666 1.998(3) ? Fe3b Ti3b . . 0 ? Fe3b P2b . . 3.2741(13) ? Fe3b P2b . 3_754 3.2741(13) ? Fe3b P1a . 2_745 3.3030(13) ? Fe3b P1a . 4_553 3.3030(13) ? Fe3b K2 . 2_754 3.9058(17) ? Fe3b K2 . 4_544 3.9058(17) ? Fe3b X2 . . 1.929(3) ? Fe3b X2 . 3_754 1.929(3) ? Fe3b O3a . 2_745 1.982(3) ? Fe3b O3a . 4_553 1.982(3) ? Fe3b O7b . . 1.970(3) ? Fe3b O7b . 3_754 1.970(3) ? Ti3a P2a . . 3.2879(13) ? Ti3a P2a . 3_666 3.2879(13) ? Ti3a P1b . 2_754 3.2945(13) ? Ti3a P1b . 4_456 3.2945(13) ? Ti3a K1 . 2_645 3.891(2) ? Ti3a K1 . 4_565 3.891(2) ? Ti3a X1 . . 1.950(3) ? Ti3a X1 . 3_666 1.950(3) ? Ti3a O3b . 2_754 1.994(3) ? Ti3a O3b . 4_456 1.994(3) ? Ti3a O7a . . 1.998(3) ? Ti3a O7a . 3_666 1.998(3) ? Ti3b P2b . . 3.2741(13) ? Ti3b P2b . 3_754 3.2741(13) ? Ti3b P1a . 2_745 3.3030(13) ? Ti3b P1a . 4_553 3.3030(13) ? Ti3b K2 . 2_754 3.9058(17) ? Ti3b K2 . 4_544 3.9058(17) ? Ti3b X2 . . 1.929(3) ? Ti3b X2 . 3_754 1.929(3) ? Ti3b O3a . 2_745 1.982(3) ? Ti3b O3a . 4_553 1.982(3) ? Ti3b O7b . . 1.970(3) ? Ti3b O7b . 3_754 1.970(3) ? P2a K1 . 4_565 3.747(3) ? P2a O5a . . 1.516(3) ? P2a O6a . . 1.547(3) ? P2a O7a . . 1.542(3) ? P2a O8a . . 1.544(3) ? P2b K2 . 4_544 3.719(2) ? P2b O5b . . 1.520(3) ? P2b O6b . . 1.525(3) ? P2b O7b . . 1.530(3) ? P2b O8b . . 1.533(3) ? P1a K1 . 4_565 3.763(3) ? P1a K2 . 1_566 3.929(2) ? P1a O1a . . 1.520(3) ? P1a O2a . . 1.534(3) ? P1a O3a . . 1.542(3) ? P1a O4a . . 1.548(3) ? P1b K1 . 1_644 3.850(3) ? P1b K2 . 4_544 3.778(2) ? P1b O1b . . 1.522(3) ? P1b O2b . . 1.543(3) ? P1b O3b . . 1.536(3) ? P1b O4b . . 1.532(3) ? Ow1 K1 . . 0 ? Ow2 K2 . . 0 ? K1 K2 . 1_465 6.847(3) ? K1 K2 . 1_565 6.946(3) ? K1 X1 . 4_564 3.126(3) ? K1 O1a . 4_564 3.663(4) ? K1 O1b . 1_466 3.755(4) ? K1 O2b . 1_466 3.577(4) ? K1 O3b . 1_466 3.652(4) ? K1 O4a . 4_564 2.846(4) ? K1 O5a . 4_564 3.633(4) ? K1 O7a . 4_564 2.796(4) ? K1 O9b . 1_565 3.284(4) ? K1 O10a . . 2.722(4) ? K1 O11a . . 3.397(4) ? K1 O12b . 4_555 2.896(4) ? K1 O13b . 3_764 3.756(4) ? K1 O15b . 3_764 3.013(4) ? K2 X2 . 4_545 3.109(3) ? K2 O1a . 1_544 3.840(4) ? K2 O1b . 4_545 3.662(4) ? K2 O2a . 1_544 3.641(3) ? K2 O3a . 1_544 3.729(3) ? K2 O4b . 4_545 2.884(3) ? K2 O5b . 4_545 3.592(4) ? K2 O7b . 4_545 2.824(3) ? K2 O9a . 1_645 3.224(4) ? K2 O10b . . 2.752(3) ? K2 O11b . . 3.377(4) ? K2 O12a . 4_654 2.907(3) ? K2 O13a . 3_756 3.731(3) ? K2 O15a . 3_756 2.795(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 P2a Mn1a P1b . . 1_466 178.33(3) ? P2a Mn1a K1 . . . 117.35(4) ? P2a Mn1a K1 . . 4_565 48.71(3) ? P2a Mn1a K2 . . 1_465 84.83(3) ? P2a Mn1a K2 . . 4_455 123.15(3) ? P2a Mn1a O1b . . 1_466 166.93(8) ? P2a Mn1a O5a . . . 15.04(8) ? P2a Mn1a O9a . . . 74.78(8) ? P2a Mn1a O10a . . . 91.23(7) ? P2a Mn1a O11a . . . 104.83(8) ? P2a Mn1a O12a . . . 89.06(7) ? P1b Mn1a K1 1_466 . . 62.59(4) ? P1b Mn1a K1 1_466 . 4_565 129.64(3) ? P1b Mn1a K2 1_466 . 1_465 96.83(3) ? P1b Mn1a K2 1_466 . 4_455 56.34(3) ? P1b Mn1a O1b 1_466 . 1_466 14.58(8) ? P1b Mn1a O5a 1_466 . . 163.57(8) ? P1b Mn1a O9a 1_466 . . 106.72(8) ? P1b Mn1a O10a 1_466 . . 89.63(7) ? P1b Mn1a O11a 1_466 . . 73.66(8) ? P1b Mn1a O12a 1_466 . . 90.11(7) ? K1 Mn1a K1 . . 4_565 113.09(5) ? K1 Mn1a K2 . . 1_465 97.91(4) ? K1 Mn1a K2 . . 4_455 116.45(4) ? K1 Mn1a O1b . . 1_466 69.38(9) ? K1 Mn1a O5a . . . 107.77(9) ? K1 Mn1a O9a . . . 121.82(10) ? K1 Mn1a O10a . . . 41.28(8) ? K1 Mn1a O11a . . . 59.17(9) ? K1 Mn1a O12a . . . 139.74(8) ? K1 Mn1a K2 4_565 . 1_465 131.84(3) ? K1 Mn1a K2 4_565 . 4_455 93.67(4) ? K1 Mn1a O1b 4_565 . 1_466 141.27(8) ? K1 Mn1a O5a 4_565 . . 39.10(8) ? K1 Mn1a O9a 4_565 . . 114.42(9) ? K1 Mn1a O10a 4_565 . . 120.49(9) ? K1 Mn1a O11a 4_565 . . 64.80(8) ? K1 Mn1a O12a 4_565 . . 60.84(8) ? K2 Mn1a K2 1_465 . 4_455 104.74(3) ? K2 Mn1a O1b 1_465 . 1_466 83.06(8) ? K2 Mn1a O5a 1_465 . . 97.77(8) ? K2 Mn1a O9a 1_465 . . 23.92(9) ? K2 Mn1a O10a 1_465 . . 63.13(8) ? K2 Mn1a O11a 1_465 . . 157.07(9) ? K2 Mn1a O12a 1_465 . . 115.25(8) ? K2 Mn1a O1b 4_455 . 1_466 56.03(8) ? K2 Mn1a O5a 4_455 . . 126.14(8) ? K2 Mn1a O9a 4_455 . . 91.91(9) ? K2 Mn1a O10a 4_455 . . 143.53(8) ? K2 Mn1a O11a 4_455 . . 87.55(8) ? K2 Mn1a O12a 4_455 . . 35.69(8) ? O1b Mn1a O5a 1_466 . . 177.14(12) ? O1b Mn1a O9a 1_466 . . 92.16(11) ? O1b Mn1a O10a 1_466 . . 87.68(11) ? O1b Mn1a O11a 1_466 . . 88.23(11) ? O1b Mn1a O12a 1_466 . . 91.66(11) ? O5a Mn1a O9a . . . 89.65(11) ? O5a Mn1a O10a . . . 90.26(11) ? O5a Mn1a O11a . . . 90.00(11) ? O5a Mn1a O12a . . . 90.46(11) ? O9a Mn1a O10a . . . 85.47(12) ? O9a Mn1a O11a . . . 179.01(13) ? O9a Mn1a O12a . . . 93.00(12) ? O10a Mn1a O11a . . . 95.46(12) ? O10a Mn1a O12a . . . 178.31(12) ? O11a Mn1a O12a . . . 86.07(11) ? P2b Mn1b P1a . . 1_544 177.52(3) ? P2b Mn1b K1 . . 1_545 85.79(3) ? P2b Mn1b K1 . . 4_554 122.41(4) ? P2b Mn1b K2 . . . 117.79(3) ? P2b Mn1b K2 . . 4_544 48.02(2) ? P2b Mn1b O1a . . 1_544 165.83(8) ? P2b Mn1b O5b . . . 15.75(8) ? P2b Mn1b O9b . . . 75.57(8) ? P2b Mn1b O10b . . . 91.82(7) ? P2b Mn1b O11b . . . 105.35(9) ? P2b Mn1b O12b . . . 89.02(8) ? P1a Mn1b K1 1_544 . 1_545 96.20(3) ? P1a Mn1b K1 1_544 . 4_554 55.73(4) ? P1a Mn1b K2 1_544 . . 63.45(3) ? P1a Mn1b K2 1_544 . 4_544 129.70(3) ? P1a Mn1b O1a 1_544 . 1_544 15.48(8) ? P1a Mn1b O5b 1_544 . . 163.07(8) ? P1a Mn1b O9b 1_544 . . 105.71(8) ? P1a Mn1b O10b 1_544 . . 90.39(7) ? P1a Mn1b O11b 1_544 . . 73.36(9) ? P1a Mn1b O12b 1_544 . . 88.79(8) ? K1 Mn1b K1 1_545 . 4_554 102.92(5) ? K1 Mn1b K2 1_545 . . 98.29(4) ? K1 Mn1b K2 1_545 . 4_544 132.26(3) ? K1 Mn1b O1a 1_545 . 1_544 81.44(8) ? K1 Mn1b O5b 1_545 . . 99.58(9) ? K1 Mn1b O9b 1_545 . . 24.06(9) ? K1 Mn1b O10b 1_545 . . 63.58(8) ? K1 Mn1b O11b 1_545 . . 155.87(10) ? K1 Mn1b O12b 1_545 . . 115.45(8) ? K1 Mn1b K2 4_554 . . 116.93(4) ? K1 Mn1b K2 4_554 . 4_544 94.86(4) ? K1 Mn1b O1a 4_554 . 1_544 55.50(9) ? K1 Mn1b O5b 4_554 . . 125.44(10) ? K1 Mn1b O9b 4_554 . . 89.95(9) ? K1 Mn1b O10b 4_554 . . 143.29(8) ? K1 Mn1b O11b 4_554 . . 89.27(10) ? K1 Mn1b O12b 4_554 . . 35.57(8) ? K2 Mn1b K2 . . 4_544 112.42(4) ? K2 Mn1b O1a . . 1_544 70.46(9) ? K2 Mn1b O5b . . . 107.91(9) ? K2 Mn1b O9b . . . 122.35(9) ? K2 Mn1b O10b . . . 41.46(7) ? K2 Mn1b O11b . . . 57.59(10) ? K2 Mn1b O12b . . . 138.74(8) ? K2 Mn1b O1a 4_544 . 1_544 142.19(8) ? K2 Mn1b O5b 4_544 . . 37.48(9) ? K2 Mn1b O9b 4_544 . . 114.86(9) ? K2 Mn1b O10b 4_544 . . 119.86(8) ? K2 Mn1b O11b 4_544 . . 65.79(9) ? K2 Mn1b O12b 4_544 . . 61.47(8) ? O1a Mn1b O5b 1_544 . . 178.22(12) ? O1a Mn1b O9b 1_544 . . 90.29(12) ? O1a Mn1b O10b 1_544 . . 88.00(11) ? O1a Mn1b O11b 1_544 . . 88.79(12) ? O1a Mn1b O12b 1_544 . . 90.93(11) ? O5b Mn1b O9b . . . 91.21(11) ? O5b Mn1b O10b . . . 91.16(12) ? O5b Mn1b O11b . . . 89.71(12) ? O5b Mn1b O12b . . . 89.93(12) ? O9b Mn1b O10b . . . 86.04(11) ? O9b Mn1b O11b . . . 179.03(12) ? O9b Mn1b O12b . . . 93.15(12) ? O10b Mn1b O11b . . . 94.24(12) ? O10b Mn1b O12b . . . 178.65(11) ? O11b Mn1b O12b . . . 86.55(12) ? Ti2a Fe2a Fe3a . . . 0 ? Ti2a Fe2a Ti3a . . . 0 ? Ti2a Fe2a P2a . . 3_666 0 ? Ti2a Fe2a P2b . . 2_755 0 ? Ti2a Fe2a P1a . . . 0 ? Ti2a Fe2a P1b . . 4_456 0 ? Ti2a Fe2a K1 . . 4_565 0 ? Ti2a Fe2a K2 . . 3_756 0 ? Ti2a Fe2a X1 . . . 0 ? Ti2a Fe2a O2b . . 4_456 0 ? Ti2a Fe2a O4a . . . 0 ? Ti2a Fe2a O6a . . 3_666 0 ? Ti2a Fe2a O8b . . 2_755 0 ? Ti2a Fe2a O13a . . . 0 ? Fe3a Fe2a Ti3a . . . 0 ? Fe3a Fe2a P2a . . 3_666 58.38(3) ? Fe3a Fe2a P2b . . 2_755 123.12(3) ? Fe3a Fe2a P1a . . . 126.01(3) ? Fe3a Fe2a P1b . . 4_456 58.14(3) ? Fe3a Fe2a K1 . . 4_565 64.57(4) ? Fe3a Fe2a K2 . . 3_756 139.63(2) ? Fe3a Fe2a X1 . . . 23.89(12) ? Fe3a Fe2a O2b . . 4_456 76.73(8) ? Fe3a Fe2a O4a . . . 110.17(9) ? Fe3a Fe2a O6a . . 3_666 76.83(9) ? Fe3a Fe2a O8b . . 2_755 108.70(9) ? Fe3a Fe2a O13a . . . 150.40(11) ? Ti3a Fe2a P2a . . 3_666 58.38(3) ? Ti3a Fe2a P2b . . 2_755 123.12(3) ? Ti3a Fe2a P1a . . . 126.01(3) ? Ti3a Fe2a P1b . . 4_456 58.14(3) ? Ti3a Fe2a K1 . . 4_565 64.57(4) ? Ti3a Fe2a K2 . . 3_756 139.63(2) ? Ti3a Fe2a X1 . . . 23.89(12) ? Ti3a Fe2a O2b . . 4_456 76.73(8) ? Ti3a Fe2a O4a . . . 110.17(9) ? Ti3a Fe2a O6a . . 3_666 76.83(9) ? Ti3a Fe2a O8b . . 2_755 108.70(9) ? Ti3a Fe2a O13a . . . 150.40(11) ? P2a Fe2a P2b 3_666 . 2_755 108.45(3) ? P2a Fe2a P1a 3_666 . . 175.44(4) ? P2a Fe2a P1b 3_666 . 4_456 71.51(3) ? P2a Fe2a K1 3_666 . 4_565 120.41(5) ? P2a Fe2a K2 3_666 . 3_756 85.97(3) ? P2a Fe2a X1 3_666 . . 77.32(11) ? P2a Fe2a O2b 3_666 . 4_456 83.43(9) ? P2a Fe2a O4a 3_666 . . 166.56(9) ? P2a Fe2a O6a 3_666 . 3_666 18.96(9) ? P2a Fe2a O8b 3_666 . 2_755 99.03(9) ? P2a Fe2a O13a 3_666 . . 98.11(10) ? P2b Fe2a P1a 2_755 . . 70.60(3) ? P2b Fe2a P1b 2_755 . 4_456 178.59(4) ? P2b Fe2a K1 2_755 . 4_565 115.98(5) ? P2b Fe2a K2 2_755 . 3_756 47.10(3) ? P2b Fe2a X1 2_755 . . 105.43(11) ? P2b Fe2a O2b 2_755 . 4_456 159.99(9) ? P2b Fe2a O4a 2_755 . . 83.44(9) ? P2b Fe2a O6a 2_755 . 3_666 95.27(9) ? P2b Fe2a O8b 2_755 . 2_755 14.70(8) ? P2b Fe2a O13a 2_755 . . 79.17(9) ? P1a Fe2a P1b . . 4_456 109.32(3) ? P1a Fe2a K1 . . 4_565 63.39(5) ? P1a Fe2a K2 . . 3_756 90.30(3) ? P1a Fe2a X1 . . . 107.24(11) ? P1a Fe2a O2b . . 4_456 96.25(9) ? P1a Fe2a O4a . . . 16.79(9) ? P1a Fe2a O6a . . 3_666 156.97(9) ? P1a Fe2a O8b . . 2_755 80.91(9) ? P1a Fe2a O13a . . . 77.34(9) ? P1b Fe2a K1 4_456 . 4_565 64.98(5) ? P1b Fe2a K2 4_456 . 3_756 131.60(4) ? P1b Fe2a X1 4_456 . . 75.97(11) ? P1b Fe2a O2b 4_456 . 4_456 18.88(8) ? P1b Fe2a O4a 4_456 . . 96.75(9) ? P1b Fe2a O6a 4_456 . 3_666 84.36(9) ? P1b Fe2a O8b 4_456 . 2_755 166.35(9) ? P1b Fe2a O13a 4_456 . . 99.42(10) ? K1 Fe2a K2 4_565 . 3_756 153.60(5) ? K1 Fe2a X1 4_565 . . 54.53(8) ? K1 Fe2a O2b 4_565 . 4_456 67.88(9) ? K1 Fe2a O4a 4_565 . . 46.66(9) ? K1 Fe2a O6a 4_565 . 3_666 139.29(10) ? K1 Fe2a O8b 4_565 . 2_755 114.42(10) ? K1 Fe2a O13a 4_565 . . 126.82(7) ? K2 Fe2a X1 3_756 . . 140.78(8) ? K2 Fe2a O2b 3_756 . 4_456 120.61(9) ? K2 Fe2a O4a 3_756 . . 107.08(9) ? K2 Fe2a O6a 3_756 . 3_666 67.11(9) ? K2 Fe2a O8b 3_756 . 2_755 55.05(9) ? K2 Fe2a O13a 3_756 . . 40.95(7) ? X1 Fe2a O2b . . 4_456 92.69(13) ? X1 Fe2a O4a . . . 93.76(13) ? X1 Fe2a O6a . . 3_666 93.82(13) ? X1 Fe2a O8b . . 2_755 92.58(13) ? X1 Fe2a O13a . . . 174.28(16) ? O2b Fe2a O4a 4_456 . . 87.02(12) ? O2b Fe2a O6a 4_456 . 3_666 91.86(13) ? O2b Fe2a O8b 4_456 . 2_755 174.57(12) ? O2b Fe2a O13a 4_456 . . 83.31(12) ? O4a Fe2a O6a . . 3_666 172.38(12) ? O4a Fe2a O8b . . 2_755 91.30(13) ? O4a Fe2a O13a . . . 90.11(12) ? O6a Fe2a O8b 3_666 . 2_755 89.12(13) ? O6a Fe2a O13a 3_666 . . 82.27(12) ? O8b Fe2a O13a 2_755 . . 91.53(12) ? Ti2b Fe2b Fe3b . . . 0 ? Ti2b Fe2b Ti3b . . . 0 ? Ti2b Fe2b P2a . . 2_744 0 ? Ti2b Fe2b P2b . . 3_754 0 ? Ti2b Fe2b P1a . . 4_553 0 ? Ti2b Fe2b P1b . . . 0 ? Ti2b Fe2b K1 . . 3_764 0 ? Ti2b Fe2b K2 . . 4_544 0 ? Ti2b Fe2b X2 . . . 0 ? Ti2b Fe2b O2a . . 4_553 0 ? Ti2b Fe2b O4b . . . 0 ? Ti2b Fe2b O6b . . 3_754 0 ? Ti2b Fe2b O8a . . 2_744 0 ? Ti2b Fe2b O13b . . . 0 ? Fe3b Fe2b Ti3b . . . 0 ? Fe3b Fe2b P2a . . 2_744 123.20(3) ? Fe3b Fe2b P2b . . 3_754 58.21(3) ? Fe3b Fe2b P1a . . 4_553 58.36(3) ? Fe3b Fe2b P1b . . . 126.55(3) ? Fe3b Fe2b K1 . . 3_764 140.07(3) ? Fe3b Fe2b K2 . . 4_544 64.85(3) ? Fe3b Fe2b X2 . . . 23.57(11) ? Fe3b Fe2b O2a . . 4_553 76.20(8) ? Fe3b Fe2b O4b . . . 111.82(9) ? Fe3b Fe2b O6b . . 3_754 76.48(9) ? Fe3b Fe2b O8a . . 2_744 109.34(9) ? Fe3b Fe2b O13b . . . 151.35(14) ? Ti3b Fe2b P2a . . 2_744 123.20(3) ? Ti3b Fe2b P2b . . 3_754 58.21(3) ? Ti3b Fe2b P1a . . 4_553 58.36(3) ? Ti3b Fe2b P1b . . . 126.55(3) ? Ti3b Fe2b K1 . . 3_764 140.07(3) ? Ti3b Fe2b K2 . . 4_544 64.85(3) ? Ti3b Fe2b X2 . . . 23.57(11) ? Ti3b Fe2b O2a . . 4_553 76.20(8) ? Ti3b Fe2b O4b . . . 111.82(9) ? Ti3b Fe2b O6b . . 3_754 76.48(9) ? Ti3b Fe2b O8a . . 2_744 109.34(9) ? Ti3b Fe2b O13b . . . 151.35(14) ? P2a Fe2b P2b 2_744 . 3_754 108.52(3) ? P2a Fe2b P1a 2_744 . 4_553 178.20(4) ? P2a Fe2b P1b 2_744 . . 70.26(3) ? P2a Fe2b K1 2_744 . 3_764 46.61(4) ? P2a Fe2b K2 2_744 . 4_544 114.91(4) ? P2a Fe2b X2 2_744 . . 106.20(11) ? P2a Fe2b O2a 2_744 . 4_553 160.52(9) ? P2a Fe2b O4b 2_744 . . 82.71(9) ? P2a Fe2b O6b 2_744 . 3_754 95.87(8) ? P2a Fe2b O8a 2_744 . 2_744 14.24(9) ? P2a Fe2b O13b 2_744 . . 77.56(12) ? P2b Fe2b P1a 3_754 . 4_553 71.37(3) ? P2b Fe2b P1b 3_754 . . 175.11(4) ? P2b Fe2b K1 3_754 . 3_764 86.68(4) ? P2b Fe2b K2 3_754 . 4_544 120.85(4) ? P2b Fe2b X2 3_754 . . 77.28(10) ? P2b Fe2b O2a 3_754 . 4_553 82.45(8) ? P2b Fe2b O4b 3_754 . . 167.74(9) ? P2b Fe2b O6b 3_754 . 3_754 18.66(9) ? P2b Fe2b O8a 3_754 . 2_744 98.96(9) ? P2b Fe2b O13b 3_754 . . 98.38(12) ? P1a Fe2b P1b 4_553 . . 109.69(3) ? P1a Fe2b K1 4_553 . 3_764 131.69(4) ? P1a Fe2b K2 4_553 . 4_544 66.37(3) ? P1a Fe2b X2 4_553 . . 75.56(10) ? P1a Fe2b O2a 4_553 . 4_553 18.05(8) ? P1a Fe2b O4b 4_553 . . 97.56(9) ? P1a Fe2b O6b 4_553 . 3_754 83.58(8) ? P1a Fe2b O8a 4_553 . 2_744 166.98(9) ? P1a Fe2b O13b 4_553 . . 100.66(12) ? P1b Fe2b K1 . . 3_764 89.21(4) ? P1b Fe2b K2 . . 4_544 63.39(3) ? P1b Fe2b X2 . . . 107.61(11) ? P1b Fe2b O2a . . 4_553 97.41(8) ? P1b Fe2b O4b . . . 15.82(9) ? P1b Fe2b O6b . . 3_754 156.84(9) ? P1b Fe2b O8a . . 2_744 80.71(9) ? P1b Fe2b O13b . . . 76.75(12) ? K1 Fe2b K2 3_764 . 4_544 152.38(4) ? K1 Fe2b X2 3_764 . . 141.63(8) ? K1 Fe2b O2a 3_764 . 4_553 120.74(9) ? K1 Fe2b O4b 3_764 . . 104.99(9) ? K1 Fe2b O6b 3_764 . 3_754 68.18(9) ? K1 Fe2b O8a 3_764 . 2_744 53.96(10) ? K1 Fe2b O13b 3_764 . . 39.45(8) ? K2 Fe2b X2 4_544 . . 53.76(8) ? K2 Fe2b O2a 4_544 . 4_553 69.57(8) ? K2 Fe2b O4b 4_544 . . 47.73(9) ? K2 Fe2b O6b 4_544 . 3_754 139.42(9) ? K2 Fe2b O8a 4_544 . 2_744 113.96(9) ? K2 Fe2b O13b 4_544 . . 128.10(8) ? X2 Fe2b O2a . . 4_553 91.71(13) ? X2 Fe2b O4b . . . 95.13(13) ? X2 Fe2b O6b . . 3_754 93.86(13) ? X2 Fe2b O8a . . 2_744 94.07(13) ? X2 Fe2b O13b . . . 174.92(18) ? O2a Fe2b O4b 4_553 . . 88.23(11) ? O2a Fe2b O6b 4_553 . 3_754 90.36(11) ? O2a Fe2b O8a 4_553 . 2_744 174.21(13) ? O2a Fe2b O13b 4_553 . . 85.06(13) ? O4b Fe2b O6b . . 3_754 170.93(13) ? O4b Fe2b O8a . . 2_744 91.11(12) ? O4b Fe2b O13b . . . 88.69(14) ? O6b Fe2b O8a 3_754 . 2_744 89.39(12) ? O6b Fe2b O13b 3_754 . . 82.26(14) ? O8a Fe2b O13b 2_744 . . 89.18(14) ? Fe2a Ti2a Fe3a . . . 0 ? Fe2a Ti2a Ti3a . . . 0 ? Fe2a Ti2a P2a . . 3_666 0 ? Fe2a Ti2a P2b . . 2_755 0 ? Fe2a Ti2a P1a . . . 0 ? Fe2a Ti2a P1b . . 4_456 0 ? Fe2a Ti2a K1 . . 4_565 0 ? Fe2a Ti2a K2 . . 3_756 0 ? Fe2a Ti2a X1 . . . 0 ? Fe2a Ti2a O2b . . 4_456 0 ? Fe2a Ti2a O4a . . . 0 ? Fe2a Ti2a O6a . . 3_666 0 ? Fe2a Ti2a O8b . . 2_755 0 ? Fe2a Ti2a O13a . . . 0 ? Fe3a Ti2a Ti3a . . . 0 ? Fe3a Ti2a P2a . . 3_666 58.38(3) ? Fe3a Ti2a P2b . . 2_755 123.12(3) ? Fe3a Ti2a P1a . . . 126.01(3) ? Fe3a Ti2a P1b . . 4_456 58.14(3) ? Fe3a Ti2a K1 . . 4_565 64.57(4) ? Fe3a Ti2a K2 . . 3_756 139.63(2) ? Fe3a Ti2a X1 . . . 23.89(12) ? Fe3a Ti2a O2b . . 4_456 76.73(8) ? Fe3a Ti2a O4a . . . 110.17(9) ? Fe3a Ti2a O6a . . 3_666 76.83(9) ? Fe3a Ti2a O8b . . 2_755 108.70(9) ? Fe3a Ti2a O13a . . . 150.40(11) ? Ti3a Ti2a P2a . . 3_666 58.38(3) ? Ti3a Ti2a P2b . . 2_755 123.12(3) ? Ti3a Ti2a P1a . . . 126.01(3) ? Ti3a Ti2a P1b . . 4_456 58.14(3) ? Ti3a Ti2a K1 . . 4_565 64.57(4) ? Ti3a Ti2a K2 . . 3_756 139.63(2) ? Ti3a Ti2a X1 . . . 23.89(12) ? Ti3a Ti2a O2b . . 4_456 76.73(8) ? Ti3a Ti2a O4a . . . 110.17(9) ? Ti3a Ti2a O6a . . 3_666 76.83(9) ? Ti3a Ti2a O8b . . 2_755 108.70(9) ? Ti3a Ti2a O13a . . . 150.40(11) ? P2a Ti2a P2b 3_666 . 2_755 108.45(3) ? P2a Ti2a P1a 3_666 . . 175.44(4) ? P2a Ti2a P1b 3_666 . 4_456 71.51(3) ? P2a Ti2a K1 3_666 . 4_565 120.41(5) ? P2a Ti2a K2 3_666 . 3_756 85.97(3) ? P2a Ti2a X1 3_666 . . 77.32(11) ? P2a Ti2a O2b 3_666 . 4_456 83.43(9) ? P2a Ti2a O4a 3_666 . . 166.56(9) ? P2a Ti2a O6a 3_666 . 3_666 18.96(9) ? P2a Ti2a O8b 3_666 . 2_755 99.03(9) ? P2a Ti2a O13a 3_666 . . 98.11(10) ? P2b Ti2a P1a 2_755 . . 70.60(3) ? P2b Ti2a P1b 2_755 . 4_456 178.59(4) ? P2b Ti2a K1 2_755 . 4_565 115.98(5) ? P2b Ti2a K2 2_755 . 3_756 47.10(3) ? P2b Ti2a X1 2_755 . . 105.43(11) ? P2b Ti2a O2b 2_755 . 4_456 159.99(9) ? P2b Ti2a O4a 2_755 . . 83.44(9) ? P2b Ti2a O6a 2_755 . 3_666 95.27(9) ? P2b Ti2a O8b 2_755 . 2_755 14.70(8) ? P2b Ti2a O13a 2_755 . . 79.17(9) ? P1a Ti2a P1b . . 4_456 109.32(3) ? P1a Ti2a K1 . . 4_565 63.39(5) ? P1a Ti2a K2 . . 3_756 90.30(3) ? P1a Ti2a X1 . . . 107.24(11) ? P1a Ti2a O2b . . 4_456 96.25(9) ? P1a Ti2a O4a . . . 16.79(9) ? P1a Ti2a O6a . . 3_666 156.97(9) ? P1a Ti2a O8b . . 2_755 80.91(9) ? P1a Ti2a O13a . . . 77.34(9) ? P1b Ti2a K1 4_456 . 4_565 64.98(5) ? P1b Ti2a K2 4_456 . 3_756 131.60(4) ? P1b Ti2a X1 4_456 . . 75.97(11) ? P1b Ti2a O2b 4_456 . 4_456 18.88(8) ? P1b Ti2a O4a 4_456 . . 96.75(9) ? P1b Ti2a O6a 4_456 . 3_666 84.36(9) ? P1b Ti2a O8b 4_456 . 2_755 166.35(9) ? P1b Ti2a O13a 4_456 . . 99.42(10) ? K1 Ti2a K2 4_565 . 3_756 153.60(5) ? K1 Ti2a X1 4_565 . . 54.53(8) ? K1 Ti2a O2b 4_565 . 4_456 67.88(9) ? K1 Ti2a O4a 4_565 . . 46.66(9) ? K1 Ti2a O6a 4_565 . 3_666 139.29(10) ? K1 Ti2a O8b 4_565 . 2_755 114.42(10) ? K1 Ti2a O13a 4_565 . . 126.82(7) ? K2 Ti2a X1 3_756 . . 140.78(8) ? K2 Ti2a O2b 3_756 . 4_456 120.61(9) ? K2 Ti2a O4a 3_756 . . 107.08(9) ? K2 Ti2a O6a 3_756 . 3_666 67.11(9) ? K2 Ti2a O8b 3_756 . 2_755 55.05(9) ? K2 Ti2a O13a 3_756 . . 40.95(7) ? X1 Ti2a O2b . . 4_456 92.69(13) ? X1 Ti2a O4a . . . 93.76(13) ? X1 Ti2a O6a . . 3_666 93.82(13) ? X1 Ti2a O8b . . 2_755 92.58(13) ? X1 Ti2a O13a . . . 174.28(16) ? O2b Ti2a O4a 4_456 . . 87.02(12) ? O2b Ti2a O6a 4_456 . 3_666 91.86(13) ? O2b Ti2a O8b 4_456 . 2_755 174.57(12) ? O2b Ti2a O13a 4_456 . . 83.31(12) ? O4a Ti2a O6a . . 3_666 172.38(12) ? O4a Ti2a O8b . . 2_755 91.30(13) ? O4a Ti2a O13a . . . 90.11(12) ? O6a Ti2a O8b 3_666 . 2_755 89.12(13) ? O6a Ti2a O13a 3_666 . . 82.27(12) ? O8b Ti2a O13a 2_755 . . 91.53(12) ? Fe2b Ti2b Fe3b . . . 0 ? Fe2b Ti2b Ti3b . . . 0 ? Fe2b Ti2b P2a . . 2_744 0 ? Fe2b Ti2b P2b . . 3_754 0 ? Fe2b Ti2b P1a . . 4_553 0 ? Fe2b Ti2b P1b . . . 0 ? Fe2b Ti2b K1 . . 3_764 0 ? Fe2b Ti2b K2 . . 4_544 0 ? Fe2b Ti2b X2 . . . 0 ? Fe2b Ti2b O2a . . 4_553 0 ? Fe2b Ti2b O4b . . . 0 ? Fe2b Ti2b O6b . . 3_754 0 ? Fe2b Ti2b O8a . . 2_744 0 ? Fe2b Ti2b O13b . . . 0 ? Fe3b Ti2b Ti3b . . . 0 ? Fe3b Ti2b P2a . . 2_744 123.20(3) ? Fe3b Ti2b P2b . . 3_754 58.21(3) ? Fe3b Ti2b P1a . . 4_553 58.36(3) ? Fe3b Ti2b P1b . . . 126.55(3) ? Fe3b Ti2b K1 . . 3_764 140.07(3) ? Fe3b Ti2b K2 . . 4_544 64.85(3) ? Fe3b Ti2b X2 . . . 23.57(11) ? Fe3b Ti2b O2a . . 4_553 76.20(8) ? Fe3b Ti2b O4b . . . 111.82(9) ? Fe3b Ti2b O6b . . 3_754 76.48(9) ? Fe3b Ti2b O8a . . 2_744 109.34(9) ? Fe3b Ti2b O13b . . . 151.35(14) ? Ti3b Ti2b P2a . . 2_744 123.20(3) ? Ti3b Ti2b P2b . . 3_754 58.21(3) ? Ti3b Ti2b P1a . . 4_553 58.36(3) ? Ti3b Ti2b P1b . . . 126.55(3) ? Ti3b Ti2b K1 . . 3_764 140.07(3) ? Ti3b Ti2b K2 . . 4_544 64.85(3) ? Ti3b Ti2b X2 . . . 23.57(11) ? Ti3b Ti2b O2a . . 4_553 76.20(8) ? Ti3b Ti2b O4b . . . 111.82(9) ? Ti3b Ti2b O6b . . 3_754 76.48(9) ? Ti3b Ti2b O8a . . 2_744 109.34(9) ? Ti3b Ti2b O13b . . . 151.35(14) ? P2a Ti2b P2b 2_744 . 3_754 108.52(3) ? P2a Ti2b P1a 2_744 . 4_553 178.20(4) ? P2a Ti2b P1b 2_744 . . 70.26(3) ? P2a Ti2b K1 2_744 . 3_764 46.61(4) ? P2a Ti2b K2 2_744 . 4_544 114.91(4) ? P2a Ti2b X2 2_744 . . 106.20(11) ? P2a Ti2b O2a 2_744 . 4_553 160.52(9) ? P2a Ti2b O4b 2_744 . . 82.71(9) ? P2a Ti2b O6b 2_744 . 3_754 95.87(8) ? P2a Ti2b O8a 2_744 . 2_744 14.24(9) ? P2a Ti2b O13b 2_744 . . 77.56(12) ? P2b Ti2b P1a 3_754 . 4_553 71.37(3) ? P2b Ti2b P1b 3_754 . . 175.11(4) ? P2b Ti2b K1 3_754 . 3_764 86.68(4) ? P2b Ti2b K2 3_754 . 4_544 120.85(4) ? P2b Ti2b X2 3_754 . . 77.28(10) ? P2b Ti2b O2a 3_754 . 4_553 82.45(8) ? P2b Ti2b O4b 3_754 . . 167.74(9) ? P2b Ti2b O6b 3_754 . 3_754 18.66(9) ? P2b Ti2b O8a 3_754 . 2_744 98.96(9) ? P2b Ti2b O13b 3_754 . . 98.38(12) ? P1a Ti2b P1b 4_553 . . 109.69(3) ? P1a Ti2b K1 4_553 . 3_764 131.69(4) ? P1a Ti2b K2 4_553 . 4_544 66.37(3) ? P1a Ti2b X2 4_553 . . 75.56(10) ? P1a Ti2b O2a 4_553 . 4_553 18.05(8) ? P1a Ti2b O4b 4_553 . . 97.56(9) ? P1a Ti2b O6b 4_553 . 3_754 83.58(8) ? P1a Ti2b O8a 4_553 . 2_744 166.98(9) ? P1a Ti2b O13b 4_553 . . 100.66(12) ? P1b Ti2b K1 . . 3_764 89.21(4) ? P1b Ti2b K2 . . 4_544 63.39(3) ? P1b Ti2b X2 . . . 107.61(11) ? P1b Ti2b O2a . . 4_553 97.41(8) ? P1b Ti2b O4b . . . 15.82(9) ? P1b Ti2b O6b . . 3_754 156.84(9) ? P1b Ti2b O8a . . 2_744 80.71(9) ? P1b Ti2b O13b . . . 76.75(12) ? K1 Ti2b K2 3_764 . 4_544 152.38(4) ? K1 Ti2b X2 3_764 . . 141.63(8) ? K1 Ti2b O2a 3_764 . 4_553 120.74(9) ? K1 Ti2b O4b 3_764 . . 104.99(9) ? K1 Ti2b O6b 3_764 . 3_754 68.18(9) ? K1 Ti2b O8a 3_764 . 2_744 53.96(10) ? K1 Ti2b O13b 3_764 . . 39.45(8) ? K2 Ti2b X2 4_544 . . 53.76(8) ? K2 Ti2b O2a 4_544 . 4_553 69.57(8) ? K2 Ti2b O4b 4_544 . . 47.73(9) ? K2 Ti2b O6b 4_544 . 3_754 139.42(9) ? K2 Ti2b O8a 4_544 . 2_744 113.96(9) ? K2 Ti2b O13b 4_544 . . 128.10(8) ? X2 Ti2b O2a . . 4_553 91.71(13) ? X2 Ti2b O4b . . . 95.13(13) ? X2 Ti2b O6b . . 3_754 93.86(13) ? X2 Ti2b O8a . . 2_744 94.07(13) ? X2 Ti2b O13b . . . 174.92(18) ? O2a Ti2b O4b 4_553 . . 88.23(11) ? O2a Ti2b O6b 4_553 . 3_754 90.36(11) ? O2a Ti2b O8a 4_553 . 2_744 174.21(13) ? O2a Ti2b O13b 4_553 . . 85.06(13) ? O4b Ti2b O6b . . 3_754 170.93(13) ? O4b Ti2b O8a . . 2_744 91.11(12) ? O4b Ti2b O13b . . . 88.69(14) ? O6b Ti2b O8a 3_754 . 2_744 89.39(12) ? O6b Ti2b O13b 3_754 . . 82.26(14) ? O8a Ti2b O13b 2_744 . . 89.18(14) ? Fe2a Fe3a Fe2a . . 3_666 180 ? Fe2a Fe3a Ti2a . . . 0 ? Fe2a Fe3a Ti2a . . 3_666 180 ? Fe2a Fe3a Ti3a . . . 0 ? Fe2a Fe3a P2a . . . 121.92(3) ? Fe2a Fe3a P2a . . 3_666 58.08(3) ? Fe2a Fe3a P1b . . 2_754 121.16(3) ? Fe2a Fe3a P1b . . 4_456 58.84(3) ? Fe2a Fe3a K1 . . 2_645 117.93(4) ? Fe2a Fe3a K1 . . 4_565 62.07(4) ? Fe2a Fe3a X1 . . . 21.98(10) ? Fe2a Fe3a X1 . . 3_666 158.02(10) ? Fe2a Fe3a O3b . . 2_754 103.07(8) ? Fe2a Fe3a O3b . . 4_456 76.93(8) ? Fe2a Fe3a O7a . . . 103.40(8) ? Fe2a Fe3a O7a . . 3_666 76.60(8) ? Fe2a Fe3a Ti2a 3_666 . . 180 ? Fe2a Fe3a Ti2a 3_666 . 3_666 0 ? Fe2a Fe3a Ti3a 3_666 . . 0 ? Fe2a Fe3a P2a 3_666 . . 58.08(3) ? Fe2a Fe3a P2a 3_666 . 3_666 121.92(3) ? Fe2a Fe3a P1b 3_666 . 2_754 58.84(3) ? Fe2a Fe3a P1b 3_666 . 4_456 121.16(3) ? Fe2a Fe3a K1 3_666 . 2_645 62.07(4) ? Fe2a Fe3a K1 3_666 . 4_565 117.93(4) ? Fe2a Fe3a X1 3_666 . . 158.02(10) ? Fe2a Fe3a X1 3_666 . 3_666 21.98(10) ? Fe2a Fe3a O3b 3_666 . 2_754 76.93(8) ? Fe2a Fe3a O3b 3_666 . 4_456 103.07(8) ? Fe2a Fe3a O7a 3_666 . . 76.60(8) ? Fe2a Fe3a O7a 3_666 . 3_666 103.40(8) ? Ti2a Fe3a Ti2a . . 3_666 180 ? Ti2a Fe3a Ti3a . . . 0 ? Ti2a Fe3a P2a . . . 121.92(3) ? Ti2a Fe3a P2a . . 3_666 58.08(3) ? Ti2a Fe3a P1b . . 2_754 121.16(3) ? Ti2a Fe3a P1b . . 4_456 58.84(3) ? Ti2a Fe3a K1 . . 2_645 117.93(4) ? Ti2a Fe3a K1 . . 4_565 62.07(4) ? Ti2a Fe3a X1 . . . 21.98(10) ? Ti2a Fe3a X1 . . 3_666 158.02(10) ? Ti2a Fe3a O3b . . 2_754 103.07(8) ? Ti2a Fe3a O3b . . 4_456 76.93(8) ? Ti2a Fe3a O7a . . . 103.40(8) ? Ti2a Fe3a O7a . . 3_666 76.60(8) ? Ti2a Fe3a Ti3a 3_666 . . 0 ? Ti2a Fe3a P2a 3_666 . . 58.08(3) ? Ti2a Fe3a P2a 3_666 . 3_666 121.92(3) ? Ti2a Fe3a P1b 3_666 . 2_754 58.84(3) ? Ti2a Fe3a P1b 3_666 . 4_456 121.16(3) ? Ti2a Fe3a K1 3_666 . 2_645 62.07(4) ? Ti2a Fe3a K1 3_666 . 4_565 117.93(4) ? Ti2a Fe3a X1 3_666 . . 158.02(10) ? Ti2a Fe3a X1 3_666 . 3_666 21.98(10) ? Ti2a Fe3a O3b 3_666 . 2_754 76.93(8) ? Ti2a Fe3a O3b 3_666 . 4_456 103.07(8) ? Ti2a Fe3a O7a 3_666 . . 76.60(8) ? Ti2a Fe3a O7a 3_666 . 3_666 103.40(8) ? Ti3a Fe3a P2a . . . 0 ? Ti3a Fe3a P2a . . 3_666 0 ? Ti3a Fe3a P1b . . 2_754 0 ? Ti3a Fe3a P1b . . 4_456 0 ? Ti3a Fe3a K1 . . 2_645 0 ? Ti3a Fe3a K1 . . 4_565 0 ? Ti3a Fe3a X1 . . . 0 ? Ti3a Fe3a X1 . . 3_666 0 ? Ti3a Fe3a O3b . . 2_754 0 ? Ti3a Fe3a O3b . . 4_456 0 ? Ti3a Fe3a O7a . . . 0 ? Ti3a Fe3a O7a . . 3_666 0 ? P2a Fe3a P2a . . 3_666 180 ? P2a Fe3a P1b . . 2_754 71.70(3) ? P2a Fe3a P1b . . 4_456 108.30(3) ? P2a Fe3a K1 . . 2_645 117.74(4) ? P2a Fe3a K1 . . 4_565 62.26(4) ? P2a Fe3a X1 . . . 104.53(9) ? P2a Fe3a X1 . . 3_666 75.47(9) ? P2a Fe3a O3b . . 2_754 83.13(7) ? P2a Fe3a O3b . . 4_456 96.87(7) ? P2a Fe3a O7a . . . 19.00(8) ? P2a Fe3a O7a . . 3_666 161.00(8) ? P2a Fe3a P1b 3_666 . 2_754 108.30(3) ? P2a Fe3a P1b 3_666 . 4_456 71.70(3) ? P2a Fe3a K1 3_666 . 2_645 62.26(4) ? P2a Fe3a K1 3_666 . 4_565 117.74(4) ? P2a Fe3a X1 3_666 . . 75.47(9) ? P2a Fe3a X1 3_666 . 3_666 104.53(9) ? P2a Fe3a O3b 3_666 . 2_754 96.87(7) ? P2a Fe3a O3b 3_666 . 4_456 83.13(7) ? P2a Fe3a O7a 3_666 . . 161.00(8) ? P2a Fe3a O7a 3_666 . 3_666 19.00(8) ? P1b Fe3a P1b 2_754 . 4_456 180 ? P1b Fe3a K1 2_754 . 2_645 64.16(4) ? P1b Fe3a K1 2_754 . 4_565 115.84(4) ? P1b Fe3a X1 2_754 . . 104.84(9) ? P1b Fe3a X1 2_754 . 3_666 75.16(9) ? P1b Fe3a O3b 2_754 . 2_754 18.33(8) ? P1b Fe3a O3b 2_754 . 4_456 161.67(8) ? P1b Fe3a O7a 2_754 . . 84.30(7) ? P1b Fe3a O7a 2_754 . 3_666 95.70(7) ? P1b Fe3a K1 4_456 . 2_645 115.84(4) ? P1b Fe3a K1 4_456 . 4_565 64.16(4) ? P1b Fe3a X1 4_456 . . 75.16(9) ? P1b Fe3a X1 4_456 . 3_666 104.84(9) ? P1b Fe3a O3b 4_456 . 2_754 161.67(8) ? P1b Fe3a O3b 4_456 . 4_456 18.33(8) ? P1b Fe3a O7a 4_456 . . 95.70(7) ? P1b Fe3a O7a 4_456 . 3_666 84.30(7) ? K1 Fe3a K1 2_645 . 4_565 180 ? K1 Fe3a X1 2_645 . . 127.16(7) ? K1 Fe3a X1 2_645 . 3_666 52.84(7) ? K1 Fe3a O3b 2_645 . 2_754 68.15(9) ? K1 Fe3a O3b 2_645 . 4_456 111.85(9) ? K1 Fe3a O7a 2_645 . . 136.68(8) ? K1 Fe3a O7a 2_645 . 3_666 43.32(8) ? K1 Fe3a X1 4_565 . . 52.84(7) ? K1 Fe3a X1 4_565 . 3_666 127.16(7) ? K1 Fe3a O3b 4_565 . 2_754 111.85(9) ? K1 Fe3a O3b 4_565 . 4_456 68.15(9) ? K1 Fe3a O7a 4_565 . . 43.32(8) ? K1 Fe3a O7a 4_565 . 3_666 136.68(8) ? X1 Fe3a X1 . . 3_666 180 ? X1 Fe3a O3b . . 2_754 88.28(11) ? X1 Fe3a O3b . . 4_456 91.72(11) ? X1 Fe3a O7a . . . 87.74(11) ? X1 Fe3a O7a . . 3_666 92.26(11) ? X1 Fe3a O3b 3_666 . 2_754 91.72(11) ? X1 Fe3a O3b 3_666 . 4_456 88.28(11) ? X1 Fe3a O7a 3_666 . . 92.26(11) ? X1 Fe3a O7a 3_666 . 3_666 87.74(11) ? O3b Fe3a O3b 2_754 . 4_456 180 ? O3b Fe3a O7a 2_754 . . 91.36(10) ? O3b Fe3a O7a 2_754 . 3_666 88.64(10) ? O3b Fe3a O7a 4_456 . . 88.64(10) ? O3b Fe3a O7a 4_456 . 3_666 91.36(10) ? O7a Fe3a O7a . . 3_666 180 ? Fe2b Fe3b Fe2b . . 3_754 180 ? Fe2b Fe3b Ti2b . . . 0 ? Fe2b Fe3b Ti2b . . 3_754 180 ? Fe2b Fe3b Ti3b . . . 0 ? Fe2b Fe3b P2b . . . 121.69(3) ? Fe2b Fe3b P2b . . 3_754 58.31(3) ? Fe2b Fe3b P1a . . 2_745 121.04(3) ? Fe2b Fe3b P1a . . 4_553 58.96(3) ? Fe2b Fe3b K2 . . 2_754 117.87(3) ? Fe2b Fe3b K2 . . 4_544 62.13(3) ? Fe2b Fe3b X2 . . . 22.04(10) ? Fe2b Fe3b X2 . . 3_754 157.96(10) ? Fe2b Fe3b O3a . . 2_745 103.30(8) ? Fe2b Fe3b O3a . . 4_553 76.70(8) ? Fe2b Fe3b O7b . . . 104.22(8) ? Fe2b Fe3b O7b . . 3_754 75.78(8) ? Fe2b Fe3b Ti2b 3_754 . . 180 ? Fe2b Fe3b Ti2b 3_754 . 3_754 0 ? Fe2b Fe3b Ti3b 3_754 . . 0 ? Fe2b Fe3b P2b 3_754 . . 58.31(3) ? Fe2b Fe3b P2b 3_754 . 3_754 121.69(3) ? Fe2b Fe3b P1a 3_754 . 2_745 58.96(3) ? Fe2b Fe3b P1a 3_754 . 4_553 121.04(3) ? Fe2b Fe3b K2 3_754 . 2_754 62.13(3) ? Fe2b Fe3b K2 3_754 . 4_544 117.87(3) ? Fe2b Fe3b X2 3_754 . . 157.96(10) ? Fe2b Fe3b X2 3_754 . 3_754 22.04(10) ? Fe2b Fe3b O3a 3_754 . 2_745 76.70(8) ? Fe2b Fe3b O3a 3_754 . 4_553 103.30(8) ? Fe2b Fe3b O7b 3_754 . . 75.78(8) ? Fe2b Fe3b O7b 3_754 . 3_754 104.22(8) ? Ti2b Fe3b Ti2b . . 3_754 180 ? Ti2b Fe3b Ti3b . . . 0 ? Ti2b Fe3b P2b . . . 121.69(3) ? Ti2b Fe3b P2b . . 3_754 58.31(3) ? Ti2b Fe3b P1a . . 2_745 121.04(3) ? Ti2b Fe3b P1a . . 4_553 58.96(3) ? Ti2b Fe3b K2 . . 2_754 117.87(3) ? Ti2b Fe3b K2 . . 4_544 62.13(3) ? Ti2b Fe3b X2 . . . 22.04(10) ? Ti2b Fe3b X2 . . 3_754 157.96(10) ? Ti2b Fe3b O3a . . 2_745 103.30(8) ? Ti2b Fe3b O3a . . 4_553 76.70(8) ? Ti2b Fe3b O7b . . . 104.22(8) ? Ti2b Fe3b O7b . . 3_754 75.78(8) ? Ti2b Fe3b Ti3b 3_754 . . 0 ? Ti2b Fe3b P2b 3_754 . . 58.31(3) ? Ti2b Fe3b P2b 3_754 . 3_754 121.69(3) ? Ti2b Fe3b P1a 3_754 . 2_745 58.96(3) ? Ti2b Fe3b P1a 3_754 . 4_553 121.04(3) ? Ti2b Fe3b K2 3_754 . 2_754 62.13(3) ? Ti2b Fe3b K2 3_754 . 4_544 117.87(3) ? Ti2b Fe3b X2 3_754 . . 157.96(10) ? Ti2b Fe3b X2 3_754 . 3_754 22.04(10) ? Ti2b Fe3b O3a 3_754 . 2_745 76.70(8) ? Ti2b Fe3b O3a 3_754 . 4_553 103.30(8) ? Ti2b Fe3b O7b 3_754 . . 75.78(8) ? Ti2b Fe3b O7b 3_754 . 3_754 104.22(8) ? Ti3b Fe3b P2b . . . 0 ? Ti3b Fe3b P2b . . 3_754 0 ? Ti3b Fe3b P1a . . 2_745 0 ? Ti3b Fe3b P1a . . 4_553 0 ? Ti3b Fe3b K2 . . 2_754 0 ? Ti3b Fe3b K2 . . 4_544 0 ? Ti3b Fe3b X2 . . . 0 ? Ti3b Fe3b X2 . . 3_754 0 ? Ti3b Fe3b O3a . . 2_745 0 ? Ti3b Fe3b O3a . . 4_553 0 ? Ti3b Fe3b O7b . . . 0 ? Ti3b Fe3b O7b . . 3_754 0 ? P2b Fe3b P2b . . 3_754 180 ? P2b Fe3b P1a . . 2_745 71.68(3) ? P2b Fe3b P1a . . 4_553 108.32(3) ? P2b Fe3b K2 . . 2_754 118.34(3) ? P2b Fe3b K2 . . 4_544 61.66(3) ? P2b Fe3b X2 . . . 103.90(9) ? P2b Fe3b X2 . . 3_754 76.10(9) ? P2b Fe3b O3a . . 2_745 82.21(8) ? P2b Fe3b O3a . . 4_553 97.79(8) ? P2b Fe3b O7b . . . 18.15(8) ? P2b Fe3b O7b . . 3_754 161.85(8) ? P2b Fe3b P1a 3_754 . 2_745 108.32(3) ? P2b Fe3b P1a 3_754 . 4_553 71.68(3) ? P2b Fe3b K2 3_754 . 2_754 61.66(3) ? P2b Fe3b K2 3_754 . 4_544 118.34(3) ? P2b Fe3b X2 3_754 . . 76.10(9) ? P2b Fe3b X2 3_754 . 3_754 103.90(9) ? P2b Fe3b O3a 3_754 . 2_745 97.79(8) ? P2b Fe3b O3a 3_754 . 4_553 82.21(8) ? P2b Fe3b O7b 3_754 . . 161.85(8) ? P2b Fe3b O7b 3_754 . 3_754 18.15(8) ? P1a Fe3b P1a 2_745 . 4_553 180 ? P1a Fe3b K2 2_745 . 2_754 65.43(3) ? P1a Fe3b K2 2_745 . 4_544 114.57(3) ? P1a Fe3b X2 2_745 . . 105.04(9) ? P1a Fe3b X2 2_745 . 3_754 74.96(9) ? P1a Fe3b O3a 2_745 . 2_745 17.88(8) ? P1a Fe3b O3a 2_745 . 4_553 162.12(8) ? P1a Fe3b O7b 2_745 . . 84.35(7) ? P1a Fe3b O7b 2_745 . 3_754 95.65(7) ? P1a Fe3b K2 4_553 . 2_754 114.57(3) ? P1a Fe3b K2 4_553 . 4_544 65.43(3) ? P1a Fe3b X2 4_553 . . 74.96(9) ? P1a Fe3b X2 4_553 . 3_754 105.04(9) ? P1a Fe3b O3a 4_553 . 2_745 162.12(8) ? P1a Fe3b O3a 4_553 . 4_553 17.88(8) ? P1a Fe3b O7b 4_553 . . 95.65(7) ? P1a Fe3b O7b 4_553 . 3_754 84.35(7) ? K2 Fe3b K2 2_754 . 4_544 180 ? K2 Fe3b X2 2_754 . . 128.17(7) ? K2 Fe3b X2 2_754 . 3_754 51.83(7) ? K2 Fe3b O3a 2_754 . 2_745 70.06(8) ? K2 Fe3b O3a 2_754 . 4_553 109.94(8) ? K2 Fe3b O7b 2_754 . . 136.49(8) ? K2 Fe3b O7b 2_754 . 3_754 43.51(8) ? K2 Fe3b X2 4_544 . . 51.83(7) ? K2 Fe3b X2 4_544 . 3_754 128.17(7) ? K2 Fe3b O3a 4_544 . 2_745 109.94(8) ? K2 Fe3b O3a 4_544 . 4_553 70.06(8) ? K2 Fe3b O7b 4_544 . . 43.51(8) ? K2 Fe3b O7b 4_544 . 3_754 136.49(8) ? X2 Fe3b X2 . . 3_754 180 ? X2 Fe3b O3a . . 2_745 88.65(12) ? X2 Fe3b O3a . . 4_553 91.35(12) ? X2 Fe3b O7b . . . 88.25(12) ? X2 Fe3b O7b . . 3_754 91.75(12) ? X2 Fe3b O3a 3_754 . 2_745 91.35(12) ? X2 Fe3b O3a 3_754 . 4_553 88.65(12) ? X2 Fe3b O7b 3_754 . . 91.75(12) ? X2 Fe3b O7b 3_754 . 3_754 88.25(12) ? O3a Fe3b O3a 2_745 . 4_553 180 ? O3a Fe3b O7b 2_745 . . 90.86(11) ? O3a Fe3b O7b 2_745 . 3_754 89.14(11) ? O3a Fe3b O7b 4_553 . . 89.14(11) ? O3a Fe3b O7b 4_553 . 3_754 90.86(11) ? O7b Fe3b O7b . . 3_754 180 ? Fe2a Ti3a Fe2a . . 3_666 180 ? Fe2a Ti3a Ti2a . . . 0 ? Fe2a Ti3a Ti2a . . 3_666 180 ? Fe2a Ti3a Fe3a . . . 0 ? Fe2a Ti3a P2a . . . 121.92(3) ? Fe2a Ti3a P2a . . 3_666 58.08(3) ? Fe2a Ti3a P1b . . 2_754 121.16(3) ? Fe2a Ti3a P1b . . 4_456 58.84(3) ? Fe2a Ti3a K1 . . 2_645 117.93(4) ? Fe2a Ti3a K1 . . 4_565 62.07(4) ? Fe2a Ti3a X1 . . . 21.98(10) ? Fe2a Ti3a X1 . . 3_666 158.02(10) ? Fe2a Ti3a O3b . . 2_754 103.07(8) ? Fe2a Ti3a O3b . . 4_456 76.93(8) ? Fe2a Ti3a O7a . . . 103.40(8) ? Fe2a Ti3a O7a . . 3_666 76.60(8) ? Fe2a Ti3a Ti2a 3_666 . . 180 ? Fe2a Ti3a Ti2a 3_666 . 3_666 0 ? Fe2a Ti3a Fe3a 3_666 . . 0 ? Fe2a Ti3a P2a 3_666 . . 58.08(3) ? Fe2a Ti3a P2a 3_666 . 3_666 121.92(3) ? Fe2a Ti3a P1b 3_666 . 2_754 58.84(3) ? Fe2a Ti3a P1b 3_666 . 4_456 121.16(3) ? Fe2a Ti3a K1 3_666 . 2_645 62.07(4) ? Fe2a Ti3a K1 3_666 . 4_565 117.93(4) ? Fe2a Ti3a X1 3_666 . . 158.02(10) ? Fe2a Ti3a X1 3_666 . 3_666 21.98(10) ? Fe2a Ti3a O3b 3_666 . 2_754 76.93(8) ? Fe2a Ti3a O3b 3_666 . 4_456 103.07(8) ? Fe2a Ti3a O7a 3_666 . . 76.60(8) ? Fe2a Ti3a O7a 3_666 . 3_666 103.40(8) ? Ti2a Ti3a Ti2a . . 3_666 180 ? Ti2a Ti3a Fe3a . . . 0 ? Ti2a Ti3a P2a . . . 121.92(3) ? Ti2a Ti3a P2a . . 3_666 58.08(3) ? Ti2a Ti3a P1b . . 2_754 121.16(3) ? Ti2a Ti3a P1b . . 4_456 58.84(3) ? Ti2a Ti3a K1 . . 2_645 117.93(4) ? Ti2a Ti3a K1 . . 4_565 62.07(4) ? Ti2a Ti3a X1 . . . 21.98(10) ? Ti2a Ti3a X1 . . 3_666 158.02(10) ? Ti2a Ti3a O3b . . 2_754 103.07(8) ? Ti2a Ti3a O3b . . 4_456 76.93(8) ? Ti2a Ti3a O7a . . . 103.40(8) ? Ti2a Ti3a O7a . . 3_666 76.60(8) ? Ti2a Ti3a Fe3a 3_666 . . 0 ? Ti2a Ti3a P2a 3_666 . . 58.08(3) ? Ti2a Ti3a P2a 3_666 . 3_666 121.92(3) ? Ti2a Ti3a P1b 3_666 . 2_754 58.84(3) ? Ti2a Ti3a P1b 3_666 . 4_456 121.16(3) ? Ti2a Ti3a K1 3_666 . 2_645 62.07(4) ? Ti2a Ti3a K1 3_666 . 4_565 117.93(4) ? Ti2a Ti3a X1 3_666 . . 158.02(10) ? Ti2a Ti3a X1 3_666 . 3_666 21.98(10) ? Ti2a Ti3a O3b 3_666 . 2_754 76.93(8) ? Ti2a Ti3a O3b 3_666 . 4_456 103.07(8) ? Ti2a Ti3a O7a 3_666 . . 76.60(8) ? Ti2a Ti3a O7a 3_666 . 3_666 103.40(8) ? Fe3a Ti3a P2a . . . 0 ? Fe3a Ti3a P2a . . 3_666 0 ? Fe3a Ti3a P1b . . 2_754 0 ? Fe3a Ti3a P1b . . 4_456 0 ? Fe3a Ti3a K1 . . 2_645 0 ? Fe3a Ti3a K1 . . 4_565 0 ? Fe3a Ti3a X1 . . . 0 ? Fe3a Ti3a X1 . . 3_666 0 ? Fe3a Ti3a O3b . . 2_754 0 ? Fe3a Ti3a O3b . . 4_456 0 ? Fe3a Ti3a O7a . . . 0 ? Fe3a Ti3a O7a . . 3_666 0 ? P2a Ti3a P2a . . 3_666 180 ? P2a Ti3a P1b . . 2_754 71.70(3) ? P2a Ti3a P1b . . 4_456 108.30(3) ? P2a Ti3a K1 . . 2_645 117.74(4) ? P2a Ti3a K1 . . 4_565 62.26(4) ? P2a Ti3a X1 . . . 104.53(9) ? P2a Ti3a X1 . . 3_666 75.47(9) ? P2a Ti3a O3b . . 2_754 83.13(7) ? P2a Ti3a O3b . . 4_456 96.87(7) ? P2a Ti3a O7a . . . 19.00(8) ? P2a Ti3a O7a . . 3_666 161.00(8) ? P2a Ti3a P1b 3_666 . 2_754 108.30(3) ? P2a Ti3a P1b 3_666 . 4_456 71.70(3) ? P2a Ti3a K1 3_666 . 2_645 62.26(4) ? P2a Ti3a K1 3_666 . 4_565 117.74(4) ? P2a Ti3a X1 3_666 . . 75.47(9) ? P2a Ti3a X1 3_666 . 3_666 104.53(9) ? P2a Ti3a O3b 3_666 . 2_754 96.87(7) ? P2a Ti3a O3b 3_666 . 4_456 83.13(7) ? P2a Ti3a O7a 3_666 . . 161.00(8) ? P2a Ti3a O7a 3_666 . 3_666 19.00(8) ? P1b Ti3a P1b 2_754 . 4_456 180 ? P1b Ti3a K1 2_754 . 2_645 64.16(4) ? P1b Ti3a K1 2_754 . 4_565 115.84(4) ? P1b Ti3a X1 2_754 . . 104.84(9) ? P1b Ti3a X1 2_754 . 3_666 75.16(9) ? P1b Ti3a O3b 2_754 . 2_754 18.33(8) ? P1b Ti3a O3b 2_754 . 4_456 161.67(8) ? P1b Ti3a O7a 2_754 . . 84.30(7) ? P1b Ti3a O7a 2_754 . 3_666 95.70(7) ? P1b Ti3a K1 4_456 . 2_645 115.84(4) ? P1b Ti3a K1 4_456 . 4_565 64.16(4) ? P1b Ti3a X1 4_456 . . 75.16(9) ? P1b Ti3a X1 4_456 . 3_666 104.84(9) ? P1b Ti3a O3b 4_456 . 2_754 161.67(8) ? P1b Ti3a O3b 4_456 . 4_456 18.33(8) ? P1b Ti3a O7a 4_456 . . 95.70(7) ? P1b Ti3a O7a 4_456 . 3_666 84.30(7) ? K1 Ti3a K1 2_645 . 4_565 180 ? K1 Ti3a X1 2_645 . . 127.16(7) ? K1 Ti3a X1 2_645 . 3_666 52.84(7) ? K1 Ti3a O3b 2_645 . 2_754 68.15(9) ? K1 Ti3a O3b 2_645 . 4_456 111.85(9) ? K1 Ti3a O7a 2_645 . . 136.68(8) ? K1 Ti3a O7a 2_645 . 3_666 43.32(8) ? K1 Ti3a X1 4_565 . . 52.84(7) ? K1 Ti3a X1 4_565 . 3_666 127.16(7) ? K1 Ti3a O3b 4_565 . 2_754 111.85(9) ? K1 Ti3a O3b 4_565 . 4_456 68.15(9) ? K1 Ti3a O7a 4_565 . . 43.32(8) ? K1 Ti3a O7a 4_565 . 3_666 136.68(8) ? X1 Ti3a X1 . . 3_666 180 ? X1 Ti3a O3b . . 2_754 88.28(11) ? X1 Ti3a O3b . . 4_456 91.72(11) ? X1 Ti3a O7a . . . 87.74(11) ? X1 Ti3a O7a . . 3_666 92.26(11) ? X1 Ti3a O3b 3_666 . 2_754 91.72(11) ? X1 Ti3a O3b 3_666 . 4_456 88.28(11) ? X1 Ti3a O7a 3_666 . . 92.26(11) ? X1 Ti3a O7a 3_666 . 3_666 87.74(11) ? O3b Ti3a O3b 2_754 . 4_456 180 ? O3b Ti3a O7a 2_754 . . 91.36(10) ? O3b Ti3a O7a 2_754 . 3_666 88.64(10) ? O3b Ti3a O7a 4_456 . . 88.64(10) ? O3b Ti3a O7a 4_456 . 3_666 91.36(10) ? O7a Ti3a O7a . . 3_666 180 ? Fe2b Ti3b Fe2b . . 3_754 180 ? Fe2b Ti3b Ti2b . . . 0 ? Fe2b Ti3b Ti2b . . 3_754 180 ? Fe2b Ti3b Fe3b . . . 0 ? Fe2b Ti3b P2b . . . 121.69(3) ? Fe2b Ti3b P2b . . 3_754 58.31(3) ? Fe2b Ti3b P1a . . 2_745 121.04(3) ? Fe2b Ti3b P1a . . 4_553 58.96(3) ? Fe2b Ti3b K2 . . 2_754 117.87(3) ? Fe2b Ti3b K2 . . 4_544 62.13(3) ? Fe2b Ti3b X2 . . . 22.04(10) ? Fe2b Ti3b X2 . . 3_754 157.96(10) ? Fe2b Ti3b O3a . . 2_745 103.30(8) ? Fe2b Ti3b O3a . . 4_553 76.70(8) ? Fe2b Ti3b O7b . . . 104.22(8) ? Fe2b Ti3b O7b . . 3_754 75.78(8) ? Fe2b Ti3b Ti2b 3_754 . . 180 ? Fe2b Ti3b Ti2b 3_754 . 3_754 0 ? Fe2b Ti3b Fe3b 3_754 . . 0 ? Fe2b Ti3b P2b 3_754 . . 58.31(3) ? Fe2b Ti3b P2b 3_754 . 3_754 121.69(3) ? Fe2b Ti3b P1a 3_754 . 2_745 58.96(3) ? Fe2b Ti3b P1a 3_754 . 4_553 121.04(3) ? Fe2b Ti3b K2 3_754 . 2_754 62.13(3) ? Fe2b Ti3b K2 3_754 . 4_544 117.87(3) ? Fe2b Ti3b X2 3_754 . . 157.96(10) ? Fe2b Ti3b X2 3_754 . 3_754 22.04(10) ? Fe2b Ti3b O3a 3_754 . 2_745 76.70(8) ? Fe2b Ti3b O3a 3_754 . 4_553 103.30(8) ? Fe2b Ti3b O7b 3_754 . . 75.78(8) ? Fe2b Ti3b O7b 3_754 . 3_754 104.22(8) ? Ti2b Ti3b Ti2b . . 3_754 180 ? Ti2b Ti3b Fe3b . . . 0 ? Ti2b Ti3b P2b . . . 121.69(3) ? Ti2b Ti3b P2b . . 3_754 58.31(3) ? Ti2b Ti3b P1a . . 2_745 121.04(3) ? Ti2b Ti3b P1a . . 4_553 58.96(3) ? Ti2b Ti3b K2 . . 2_754 117.87(3) ? Ti2b Ti3b K2 . . 4_544 62.13(3) ? Ti2b Ti3b X2 . . . 22.04(10) ? Ti2b Ti3b X2 . . 3_754 157.96(10) ? Ti2b Ti3b O3a . . 2_745 103.30(8) ? Ti2b Ti3b O3a . . 4_553 76.70(8) ? Ti2b Ti3b O7b . . . 104.22(8) ? Ti2b Ti3b O7b . . 3_754 75.78(8) ? Ti2b Ti3b Fe3b 3_754 . . 0 ? Ti2b Ti3b P2b 3_754 . . 58.31(3) ? Ti2b Ti3b P2b 3_754 . 3_754 121.69(3) ? Ti2b Ti3b P1a 3_754 . 2_745 58.96(3) ? Ti2b Ti3b P1a 3_754 . 4_553 121.04(3) ? Ti2b Ti3b K2 3_754 . 2_754 62.13(3) ? Ti2b Ti3b K2 3_754 . 4_544 117.87(3) ? Ti2b Ti3b X2 3_754 . . 157.96(10) ? Ti2b Ti3b X2 3_754 . 3_754 22.04(10) ? Ti2b Ti3b O3a 3_754 . 2_745 76.70(8) ? Ti2b Ti3b O3a 3_754 . 4_553 103.30(8) ? Ti2b Ti3b O7b 3_754 . . 75.78(8) ? Ti2b Ti3b O7b 3_754 . 3_754 104.22(8) ? Fe3b Ti3b P2b . . . 0 ? Fe3b Ti3b P2b . . 3_754 0 ? Fe3b Ti3b P1a . . 2_745 0 ? Fe3b Ti3b P1a . . 4_553 0 ? Fe3b Ti3b K2 . . 2_754 0 ? Fe3b Ti3b K2 . . 4_544 0 ? Fe3b Ti3b X2 . . . 0 ? Fe3b Ti3b X2 . . 3_754 0 ? Fe3b Ti3b O3a . . 2_745 0 ? Fe3b Ti3b O3a . . 4_553 0 ? Fe3b Ti3b O7b . . . 0 ? Fe3b Ti3b O7b . . 3_754 0 ? P2b Ti3b P2b . . 3_754 180 ? P2b Ti3b P1a . . 2_745 71.68(3) ? P2b Ti3b P1a . . 4_553 108.32(3) ? P2b Ti3b K2 . . 2_754 118.34(3) ? P2b Ti3b K2 . . 4_544 61.66(3) ? P2b Ti3b X2 . . . 103.90(9) ? P2b Ti3b X2 . . 3_754 76.10(9) ? P2b Ti3b O3a . . 2_745 82.21(8) ? P2b Ti3b O3a . . 4_553 97.79(8) ? P2b Ti3b O7b . . . 18.15(8) ? P2b Ti3b O7b . . 3_754 161.85(8) ? P2b Ti3b P1a 3_754 . 2_745 108.32(3) ? P2b Ti3b P1a 3_754 . 4_553 71.68(3) ? P2b Ti3b K2 3_754 . 2_754 61.66(3) ? P2b Ti3b K2 3_754 . 4_544 118.34(3) ? P2b Ti3b X2 3_754 . . 76.10(9) ? P2b Ti3b X2 3_754 . 3_754 103.90(9) ? P2b Ti3b O3a 3_754 . 2_745 97.79(8) ? P2b Ti3b O3a 3_754 . 4_553 82.21(8) ? P2b Ti3b O7b 3_754 . . 161.85(8) ? P2b Ti3b O7b 3_754 . 3_754 18.15(8) ? P1a Ti3b P1a 2_745 . 4_553 180 ? P1a Ti3b K2 2_745 . 2_754 65.43(3) ? P1a Ti3b K2 2_745 . 4_544 114.57(3) ? P1a Ti3b X2 2_745 . . 105.04(9) ? P1a Ti3b X2 2_745 . 3_754 74.96(9) ? P1a Ti3b O3a 2_745 . 2_745 17.88(8) ? P1a Ti3b O3a 2_745 . 4_553 162.12(8) ? P1a Ti3b O7b 2_745 . . 84.35(7) ? P1a Ti3b O7b 2_745 . 3_754 95.65(7) ? P1a Ti3b K2 4_553 . 2_754 114.57(3) ? P1a Ti3b K2 4_553 . 4_544 65.43(3) ? P1a Ti3b X2 4_553 . . 74.96(9) ? P1a Ti3b X2 4_553 . 3_754 105.04(9) ? P1a Ti3b O3a 4_553 . 2_745 162.12(8) ? P1a Ti3b O3a 4_553 . 4_553 17.88(8) ? P1a Ti3b O7b 4_553 . . 95.65(7) ? P1a Ti3b O7b 4_553 . 3_754 84.35(7) ? K2 Ti3b K2 2_754 . 4_544 180 ? K2 Ti3b X2 2_754 . . 128.17(7) ? K2 Ti3b X2 2_754 . 3_754 51.83(7) ? K2 Ti3b O3a 2_754 . 2_745 70.06(8) ? K2 Ti3b O3a 2_754 . 4_553 109.94(8) ? K2 Ti3b O7b 2_754 . . 136.49(8) ? K2 Ti3b O7b 2_754 . 3_754 43.51(8) ? K2 Ti3b X2 4_544 . . 51.83(7) ? K2 Ti3b X2 4_544 . 3_754 128.17(7) ? K2 Ti3b O3a 4_544 . 2_745 109.94(8) ? K2 Ti3b O3a 4_544 . 4_553 70.06(8) ? K2 Ti3b O7b 4_544 . . 43.51(8) ? K2 Ti3b O7b 4_544 . 3_754 136.49(8) ? X2 Ti3b X2 . . 3_754 180 ? X2 Ti3b O3a . . 2_745 88.65(12) ? X2 Ti3b O3a . . 4_553 91.35(12) ? X2 Ti3b O7b . . . 88.25(12) ? X2 Ti3b O7b . . 3_754 91.75(12) ? X2 Ti3b O3a 3_754 . 2_745 91.35(12) ? X2 Ti3b O3a 3_754 . 4_553 88.65(12) ? X2 Ti3b O7b 3_754 . . 91.75(12) ? X2 Ti3b O7b 3_754 . 3_754 88.25(12) ? O3a Ti3b O3a 2_745 . 4_553 180 ? O3a Ti3b O7b 2_745 . . 90.86(11) ? O3a Ti3b O7b 2_745 . 3_754 89.14(11) ? O3a Ti3b O7b 4_553 . . 89.14(11) ? O3a Ti3b O7b 4_553 . 3_754 90.86(11) ? O7b Ti3b O7b . . 3_754 180 ? Mn1a P2a Fe2a . . 3_666 108.06(4) ? Mn1a P2a Fe2b . . 2_754 136.79(4) ? Mn1a P2a Ti2a . . 3_666 108.06(4) ? Mn1a P2a Ti2b . . 2_754 136.79(4) ? Mn1a P2a Fe3a . . . 127.09(3) ? Mn1a P2a Ti3a . . . 127.09(3) ? Mn1a P2a K1 . . 4_565 88.36(4) ? Mn1a P2a O5a . . . 20.50(11) ? Mn1a P2a O6a . . . 89.52(12) ? Mn1a P2a O7a . . . 116.57(10) ? Mn1a P2a O8a . . . 119.95(11) ? Fe2a P2a Fe2b 3_666 . 2_754 105.33(3) ? Fe2a P2a Ti2a 3_666 . 3_666 0 ? Fe2a P2a Ti2b 3_666 . 2_754 105.33(3) ? Fe2a P2a Fe3a 3_666 . . 63.54(3) ? Fe2a P2a Ti3a 3_666 . . 63.54(3) ? Fe2a P2a K1 3_666 . 4_565 127.37(5) ? Fe2a P2a O5a 3_666 . . 128.41(12) ? Fe2a P2a O6a 3_666 . . 24.53(11) ? Fe2a P2a O7a 3_666 . . 87.86(11) ? Fe2a P2a O8a 3_666 . . 112.04(11) ? Fe2b P2a Ti2a 2_754 . 3_666 105.33(3) ? Fe2b P2a Ti2b 2_754 . 2_754 0 ? Fe2b P2a Fe3a 2_754 . . 92.20(3) ? Fe2b P2a Ti3a 2_754 . . 92.20(3) ? Fe2b P2a K1 2_754 . 4_565 92.64(5) ? Fe2b P2a O5a 2_754 . . 121.38(12) ? Fe2b P2a O6a 2_754 . . 111.99(12) ? Fe2b P2a O7a 2_754 . . 91.08(11) ? Fe2b P2a O8a 2_754 . . 18.18(11) ? Ti2a P2a Ti2b 3_666 . 2_754 105.33(3) ? Ti2a P2a Fe3a 3_666 . . 63.54(3) ? Ti2a P2a Ti3a 3_666 . . 63.54(3) ? Ti2a P2a K1 3_666 . 4_565 127.37(5) ? Ti2a P2a O5a 3_666 . . 128.41(12) ? Ti2a P2a O6a 3_666 . . 24.53(11) ? Ti2a P2a O7a 3_666 . . 87.86(11) ? Ti2a P2a O8a 3_666 . . 112.04(11) ? Ti2b P2a Fe3a 2_754 . . 92.20(3) ? Ti2b P2a Ti3a 2_754 . . 92.20(3) ? Ti2b P2a K1 2_754 . 4_565 92.64(5) ? Ti2b P2a O5a 2_754 . . 121.38(12) ? Ti2b P2a O6a 2_754 . . 111.99(12) ? Ti2b P2a O7a 2_754 . . 91.08(11) ? Ti2b P2a O8a 2_754 . . 18.18(11) ? Fe3a P2a Ti3a . . . 0 ? Fe3a P2a K1 . . 4_565 66.79(4) ? Fe3a P2a O5a . . . 129.08(12) ? Fe3a P2a O6a . . . 87.42(12) ? Fe3a P2a O7a . . . 24.95(10) ? Fe3a P2a O8a . . . 110.36(12) ? Ti3a P2a K1 . . 4_565 66.79(4) ? Ti3a P2a O5a . . . 129.08(12) ? Ti3a P2a O6a . . . 87.42(12) ? Ti3a P2a O7a . . . 24.95(10) ? Ti3a P2a O8a . . . 110.36(12) ? K1 P2a O5a 4_565 . . 73.97(12) ? K1 P2a O6a 4_565 . . 145.28(13) ? K1 P2a O7a 4_565 . . 41.92(10) ? K1 P2a O8a 4_565 . . 100.30(13) ? O5a P2a O6a . . . 109.70(17) ? O5a P2a O7a . . . 110.32(15) ? O5a P2a O8a . . . 107.42(16) ? O6a P2a O7a . . . 110.85(16) ? O6a P2a O8a . . . 110.64(17) ? O7a P2a O8a . . . 107.84(16) ? Mn1b P2b Fe2a . . 2_745 136.34(4) ? Mn1b P2b Fe2b . . 3_754 108.12(4) ? Mn1b P2b Ti2a . . 2_745 136.34(4) ? Mn1b P2b Ti2b . . 3_754 108.12(4) ? Mn1b P2b Fe3b . . . 127.82(3) ? Mn1b P2b Ti3b . . . 127.82(3) ? Mn1b P2b K2 . . 4_544 89.20(3) ? Mn1b P2b O5b . . . 21.63(11) ? Mn1b P2b O6b . . . 89.57(12) ? Mn1b P2b O7b . . . 116.98(10) ? Mn1b P2b O8b . . . 118.90(11) ? Fe2a P2b Fe2b 2_745 . 3_754 105.27(3) ? Fe2a P2b Ti2a 2_745 . 2_745 0 ? Fe2a P2b Ti2b 2_745 . 3_754 105.27(3) ? Fe2a P2b Fe3b 2_745 . . 92.12(3) ? Fe2a P2b Ti3b 2_745 . . 92.12(3) ? Fe2a P2b K2 2_745 . 4_544 91.55(4) ? Fe2a P2b O5b 2_745 . . 120.45(12) ? Fe2a P2b O6b 2_745 . . 111.40(12) ? Fe2a P2b O7b 2_745 . . 92.30(12) ? Fe2a P2b O8b 2_745 . . 19.04(11) ? Fe2b P2b Ti2a 3_754 . 2_745 105.27(3) ? Fe2b P2b Ti2b 3_754 . 3_754 0 ? Fe2b P2b Fe3b 3_754 . . 63.48(3) ? Fe2b P2b Ti3b 3_754 . . 63.48(3) ? Fe2b P2b K2 3_754 . 4_544 128.40(4) ? Fe2b P2b O5b 3_754 . . 129.53(12) ? Fe2b P2b O6b 3_754 . . 24.81(12) ? Fe2b P2b O7b 3_754 . . 86.24(12) ? Fe2b P2b O8b 3_754 . . 111.49(12) ? Ti2a P2b Ti2b 2_745 . 3_754 105.27(3) ? Ti2a P2b Fe3b 2_745 . . 92.12(3) ? Ti2a P2b Ti3b 2_745 . . 92.12(3) ? Ti2a P2b K2 2_745 . 4_544 91.55(4) ? Ti2a P2b O5b 2_745 . . 120.45(12) ? Ti2a P2b O6b 2_745 . . 111.40(12) ? Ti2a P2b O7b 2_745 . . 92.30(12) ? Ti2a P2b O8b 2_745 . . 19.04(11) ? Ti2b P2b Fe3b 3_754 . . 63.48(3) ? Ti2b P2b Ti3b 3_754 . . 63.48(3) ? Ti2b P2b K2 3_754 . 4_544 128.40(4) ? Ti2b P2b O5b 3_754 . . 129.53(12) ? Ti2b P2b O6b 3_754 . . 24.81(12) ? Ti2b P2b O7b 3_754 . . 86.24(12) ? Ti2b P2b O8b 3_754 . . 111.49(12) ? Fe3b P2b Ti3b . . . 0 ? Fe3b P2b K2 . . 4_544 67.56(3) ? Fe3b P2b O5b . . . 129.25(13) ? Fe3b P2b O6b . . . 87.76(12) ? Fe3b P2b O7b . . . 23.64(10) ? Fe3b P2b O8b . . . 111.08(11) ? Ti3b P2b K2 . . 4_544 67.56(3) ? Ti3b P2b O5b . . . 129.25(13) ? Ti3b P2b O6b . . . 87.76(12) ? Ti3b P2b O7b . . . 23.64(10) ? Ti3b P2b O8b . . . 111.08(11) ? K2 P2b O5b 4_544 . . 73.35(13) ? K2 P2b O6b 4_544 . . 147.19(13) ? K2 P2b O7b 4_544 . . 43.91(10) ? K2 P2b O8b 4_544 . . 100.13(12) ? O5b P2b O6b . . . 110.90(17) ? O5b P2b O7b . . . 110.50(16) ? O5b P2b O8b . . . 106.46(16) ? O6b P2b O7b . . . 109.58(17) ? O6b P2b O8b . . . 109.06(16) ? O7b P2b O8b . . . 110.29(16) ? Mn1b P1a Fe2a 1_566 . . 136.95(4) ? Mn1b P1a Fe2b 1_566 . 4_556 107.64(3) ? Mn1b P1a Ti2a 1_566 . . 136.95(4) ? Mn1b P1a Ti2b 1_566 . 4_556 107.64(3) ? Mn1b P1a Fe3b 1_566 . 2_755 127.28(3) ? Mn1b P1a Ti3b 1_566 . 2_755 127.28(3) ? Mn1b P1a K1 1_566 . 4_565 75.77(4) ? Mn1b P1a K2 1_566 . 1_566 65.61(3) ? Mn1b P1a O1a 1_566 . . 21.30(12) ? Mn1b P1a O2a 1_566 . . 90.66(11) ? Mn1b P1a O3a 1_566 . . 120.26(10) ? Mn1b P1a O4a 1_566 . . 116.66(11) ? Fe2a P1a Fe2b . . 4_556 105.24(3) ? Fe2a P1a Ti2a . . . 0 ? Fe2a P1a Ti2b . . 4_556 105.24(3) ? Fe2a P1a Fe3b . . 2_755 92.42(3) ? Fe2a P1a Ti3b . . 2_755 92.42(3) ? Fe2a P1a K1 . . 4_565 64.75(4) ? Fe2a P1a K2 . . 1_566 156.93(4) ? Fe2a P1a O1a . . . 123.89(13) ? Fe2a P1a O2a . . . 109.89(11) ? Fe2a P1a O3a . . . 88.96(11) ? Fe2a P1a O4a . . . 21.35(10) ? Fe2b P1a Ti2a 4_556 . . 105.24(3) ? Fe2b P1a Ti2b 4_556 . 4_556 0 ? Fe2b P1a Fe3b 4_556 . 2_755 62.68(3) ? Fe2b P1a Ti3b 4_556 . 2_755 62.68(3) ? Fe2b P1a K1 4_556 . 4_565 117.22(5) ? Fe2b P1a K2 4_556 . 1_566 62.81(3) ? Fe2b P1a O1a 4_556 . . 127.67(13) ? Fe2b P1a O2a 4_556 . . 24.11(11) ? Fe2b P1a O3a 4_556 . . 85.74(11) ? Fe2b P1a O4a 4_556 . . 114.07(11) ? Ti2a P1a Ti2b . . 4_556 105.24(3) ? Ti2a P1a Fe3b . . 2_755 92.42(3) ? Ti2a P1a Ti3b . . 2_755 92.42(3) ? Ti2a P1a K1 . . 4_565 64.75(4) ? Ti2a P1a K2 . . 1_566 156.93(4) ? Ti2a P1a O1a . . . 123.89(13) ? Ti2a P1a O2a . . . 109.89(11) ? Ti2a P1a O3a . . . 88.96(11) ? Ti2a P1a O4a . . . 21.35(10) ? Ti2b P1a Fe3b 4_556 . 2_755 62.68(3) ? Ti2b P1a Ti3b 4_556 . 2_755 62.68(3) ? Ti2b P1a K1 4_556 . 4_565 117.22(5) ? Ti2b P1a K2 4_556 . 1_566 62.81(3) ? Ti2b P1a O1a 4_556 . . 127.67(13) ? Ti2b P1a O2a 4_556 . . 24.11(11) ? Ti2b P1a O3a 4_556 . . 85.74(11) ? Ti2b P1a O4a 4_556 . . 114.07(11) ? Fe3b P1a Ti3b 2_755 . 2_755 0 ? Fe3b P1a K1 2_755 . 4_565 156.78(5) ? Fe3b P1a K2 2_755 . 1_566 64.70(3) ? Fe3b P1a O1a 2_755 . . 125.41(12) ? Fe3b P1a O2a 2_755 . . 86.50(11) ? Fe3b P1a O3a 2_755 . . 23.24(10) ? Fe3b P1a O4a 2_755 . . 113.77(11) ? Ti3b P1a K1 2_755 . 4_565 156.78(5) ? Ti3b P1a K2 2_755 . 1_566 64.70(3) ? Ti3b P1a O1a 2_755 . . 125.41(12) ? Ti3b P1a O2a 2_755 . . 86.50(11) ? Ti3b P1a O3a 2_755 . . 23.24(10) ? Ti3b P1a O4a 2_755 . . 113.77(11) ? K1 P1a K2 4_565 . 1_566 137.72(5) ? K1 P1a O1a 4_565 . . 74.51(12) ? K1 P1a O2a 4_565 . . 97.03(12) ? K1 P1a O3a 4_565 . . 148.13(13) ? K1 P1a O4a 4_565 . . 43.48(11) ? K2 P1a O1a 1_566 . . 75.46(12) ? K2 P1a O2a 1_566 . . 67.91(11) ? K2 P1a O3a 1_566 . . 71.18(12) ? K2 P1a O4a 1_566 . . 176.84(12) ? O1a P1a O2a . . . 111.96(17) ? O1a P1a O3a . . . 110.06(15) ? O1a P1a O4a . . . 107.44(17) ? O2a P1a O3a . . . 109.26(16) ? O2a P1a O4a . . . 109.49(16) ? O3a P1a O4a . . . 108.56(16) ? Mn1a P1b Fe2a 1_644 . 4_653 108.16(3) ? Mn1a P1b Fe2b 1_644 . . 135.82(4) ? Mn1a P1b Ti2a 1_644 . 4_653 108.16(3) ? Mn1a P1b Ti2b 1_644 . . 135.82(4) ? Mn1a P1b Fe3a 1_644 . 2_744 128.20(3) ? Mn1a P1b Ti3a 1_644 . 2_744 128.20(3) ? Mn1a P1b K1 1_644 . 1_644 65.74(4) ? Mn1a P1b K2 1_644 . 4_544 75.12(3) ? Mn1a P1b O1b 1_644 . . 19.64(11) ? Mn1a P1b O2b 1_644 . . 89.67(12) ? Mn1a P1b O3b 1_644 . . 119.68(10) ? Mn1a P1b O4b 1_644 . . 116.05(11) ? Fe2a P1b Fe2b 4_653 . . 105.12(3) ? Fe2a P1b Ti2a 4_653 . 4_653 0 ? Fe2a P1b Ti2b 4_653 . . 105.12(3) ? Fe2a P1b Fe3a 4_653 . 2_744 63.02(3) ? Fe2a P1b Ti3a 4_653 . 2_744 63.02(3) ? Fe2a P1b K1 4_653 . 1_644 63.64(4) ? Fe2a P1b K2 4_653 . 4_544 115.81(4) ? Fe2a P1b O1b 4_653 . . 126.84(12) ? Fe2a P1b O2b 4_653 . . 25.24(11) ? Fe2a P1b O3b 4_653 . . 86.80(11) ? Fe2a P1b O4b 4_653 . . 114.25(11) ? Fe2b P1b Ti2a . . 4_653 105.12(3) ? Fe2b P1b Ti2b . . . 0 ? Fe2b P1b Fe3a . . 2_744 92.66(3) ? Fe2b P1b Ti3a . . 2_744 92.66(3) ? Fe2b P1b K1 . . 1_644 157.96(5) ? Fe2b P1b K2 . . 4_544 64.53(3) ? Fe2b P1b O1b . . . 123.85(12) ? Fe2b P1b O2b . . . 110.33(12) ? Fe2b P1b O3b . . . 90.12(11) ? Fe2b P1b O4b . . . 20.57(11) ? Ti2a P1b Ti2b 4_653 . . 105.12(3) ? Ti2a P1b Fe3a 4_653 . 2_744 63.02(3) ? Ti2a P1b Ti3a 4_653 . 2_744 63.02(3) ? Ti2a P1b K1 4_653 . 1_644 63.64(4) ? Ti2a P1b K2 4_653 . 4_544 115.81(4) ? Ti2a P1b O1b 4_653 . . 126.84(12) ? Ti2a P1b O2b 4_653 . . 25.24(11) ? Ti2a P1b O3b 4_653 . . 86.80(11) ? Ti2a P1b O4b 4_653 . . 114.25(11) ? Ti2b P1b Fe3a . . 2_744 92.66(3) ? Ti2b P1b Ti3a . . 2_744 92.66(3) ? Ti2b P1b K1 . . 1_644 157.96(5) ? Ti2b P1b K2 . . 4_544 64.53(3) ? Ti2b P1b O1b . . . 123.85(12) ? Ti2b P1b O2b . . . 110.33(12) ? Ti2b P1b O3b . . . 90.12(11) ? Ti2b P1b O4b . . . 20.57(11) ? Fe3a P1b Ti3a 2_744 . 2_744 0 ? Fe3a P1b K1 2_744 . 1_644 65.46(4) ? Fe3a P1b K2 2_744 . 4_544 156.59(4) ? Fe3a P1b O1b 2_744 . . 126.87(12) ? Fe3a P1b O2b 2_744 . . 87.87(12) ? Fe3a P1b O3b 2_744 . . 24.09(10) ? Fe3a P1b O4b 2_744 . . 113.22(11) ? Ti3a P1b K1 2_744 . 1_644 65.46(4) ? Ti3a P1b K2 2_744 . 4_544 156.59(4) ? Ti3a P1b O1b 2_744 . . 126.87(12) ? Ti3a P1b O2b 2_744 . . 87.87(12) ? Ti3a P1b O3b 2_744 . . 24.09(10) ? Ti3a P1b O4b 2_744 . . 113.22(11) ? K1 P1b K2 1_644 . 4_544 136.86(5) ? K1 P1b O1b 1_644 . . 74.99(12) ? K1 P1b O2b 1_644 . . 68.23(12) ? K1 P1b O3b 1_644 . . 71.06(12) ? K1 P1b O4b 1_644 . . 177.79(12) ? K2 P1b O1b 4_544 . . 73.95(11) ? K2 P1b O2b 4_544 . . 95.02(12) ? K2 P1b O3b 4_544 . . 148.99(12) ? K2 P1b O4b 4_544 . . 44.19(11) ? O1b P1b O2b . . . 109.31(17) ? O1b P1b O3b . . . 110.48(15) ? O1b P1b O4b . . . 107.12(16) ? O2b P1b O3b . . . 111.16(16) ? O2b P1b O4b . . . 110.18(16) ? O3b P1b O4b . . . 108.50(16) ? Mn1a K1 Mn1a . . 4_564 86.83(5) ? Mn1a K1 Mn1b . . 1_565 122.91(5) ? Mn1a K1 Mn1b . . 4_555 78.33(5) ? Mn1a K1 Fe2a . . 4_564 89.06(6) ? Mn1a K1 Fe2b . . 3_764 156.82(7) ? Mn1a K1 Ti2a . . 4_564 89.06(6) ? Mn1a K1 Ti2b . . 3_764 156.82(7) ? Mn1a K1 Fe3a . . 2_655 100.33(6) ? Mn1a K1 Ti3a . . 2_655 100.33(6) ? Mn1a K1 P2a . . 4_564 116.80(7) ? Mn1a K1 P1a . . 4_564 90.43(6) ? Mn1a K1 P1b . . 1_466 51.67(4) ? Mn1a K1 Ow1 . . . 0 ? Mn1a K1 K2 . . 1_465 47.21(3) ? Mn1a K1 K2 . . 1_565 103.99(4) ? Mn1a K1 X1 . . 4_564 106.28(9) ? Mn1a K1 O1a . . 4_564 76.13(7) ? Mn1a K1 O1b . . 1_466 30.45(4) ? Mn1a K1 O2b . . 1_466 59.08(6) ? Mn1a K1 O3b . . 1_466 70.02(6) ? Mn1a K1 O4a . . 4_564 88.97(9) ? Mn1a K1 O5a . . 4_564 105.34(7) ? Mn1a K1 O7a . . 4_564 112.59(9) ? Mn1a K1 O9b . . 1_565 128.06(8) ? Mn1a K1 O10a . . . 32.04(7) ? Mn1a K1 O11a . . . 33.02(5) ? Mn1a K1 O12b . . 4_555 85.59(8) ? Mn1a K1 O13b . . 3_764 156.85(9) ? Mn1a K1 O15b . . 3_764 149.93(10) ? Mn1a K1 Mn1b 4_564 . 1_565 63.12(4) ? Mn1a K1 Mn1b 4_564 . 4_555 123.63(5) ? Mn1a K1 Fe2a 4_564 . 4_564 135.39(6) ? Mn1a K1 Fe2b 4_564 . 3_764 76.65(4) ? Mn1a K1 Ti2a 4_564 . 4_564 135.39(6) ? Mn1a K1 Ti2b 4_564 . 3_764 76.65(4) ? Mn1a K1 Fe3a 4_564 . 2_655 83.83(5) ? Mn1a K1 Ti3a 4_564 . 2_655 83.83(5) ? Mn1a K1 P2a 4_564 . 4_564 42.93(3) ? Mn1a K1 P1a 4_564 . 4_564 172.11(6) ? Mn1a K1 P1b 4_564 . 1_466 93.57(6) ? Mn1a K1 Ow1 4_564 . . 0 ? Mn1a K1 K2 4_564 . 1_465 39.74(3) ? Mn1a K1 K2 4_564 . 1_565 87.81(4) ? Mn1a K1 X1 4_564 . 4_564 113.13(8) ? Mn1a K1 O1a 4_564 . 4_564 148.83(7) ? Mn1a K1 O1b 4_564 . 1_466 83.69(7) ? Mn1a K1 O2b 4_564 . 1_466 117.15(8) ? Mn1a K1 O3b 4_564 . 1_466 79.75(6) ? Mn1a K1 O4a 4_564 . 4_564 164.89(10) ? Mn1a K1 O5a 4_564 . 4_564 20.81(4) ? Mn1a K1 O7a 4_564 . 4_564 59.69(7) ? Mn1a K1 O9b 4_564 . 1_565 53.50(7) ? Mn1a K1 O10a 4_564 . . 59.13(8) ? Mn1a K1 O11a 4_564 . . 119.78(8) ? Mn1a K1 O12b 4_564 . 4_555 98.86(8) ? Mn1a K1 O13b 4_564 . 3_764 96.78(7) ? Mn1a K1 O15b 4_564 . 3_764 114.63(9) ? Mn1b K1 Mn1b 1_565 . 4_555 80.46(4) ? Mn1b K1 Fe2a 1_565 . 4_564 146.55(6) ? Mn1b K1 Fe2b 1_565 . 3_764 63.44(3) ? Mn1b K1 Ti2a 1_565 . 4_564 146.55(6) ? Mn1b K1 Ti2b 1_565 . 3_764 63.44(3) ? Mn1b K1 Fe3a 1_565 . 2_655 121.10(6) ? Mn1b K1 Ti3a 1_565 . 2_655 121.10(6) ? Mn1b K1 P2a 1_565 . 4_564 73.28(5) ? Mn1b K1 P1a 1_565 . 4_564 112.72(6) ? Mn1b K1 P1b 1_565 . 1_466 156.68(7) ? Mn1b K1 Ow1 1_565 . . 0 ? Mn1b K1 K2 1_565 . 1_465 92.62(4) ? Mn1b K1 K2 1_565 . 1_565 34.74(3) ? Mn1b K1 X1 1_565 . 4_564 129.51(8) ? Mn1b K1 O1a 1_565 . 4_564 104.76(7) ? Mn1b K1 O1b 1_565 . 1_466 141.60(7) ? Mn1b K1 O2b 1_565 . 1_466 177.94(8) ? Mn1b K1 O3b 1_565 . 1_466 138.14(8) ? Mn1b K1 O4a 1_565 . 4_564 130.49(10) ? Mn1b K1 O5a 1_565 . 4_564 60.51(6) ? Mn1b K1 O7a 1_565 . 4_564 93.32(8) ? Mn1b K1 O9b 1_565 . 1_565 15.51(6) ? Mn1b K1 O10a 1_565 . . 93.56(9) ? Mn1b K1 O11a 1_565 . . 133.97(7) ? Mn1b K1 O12b 1_565 . 4_555 56.10(8) ? Mn1b K1 O13b 1_565 . 3_764 78.40(7) ? Mn1b K1 O15b 1_565 . 3_764 58.38(7) ? Mn1b K1 Fe2a 4_555 . 4_564 98.76(6) ? Mn1b K1 Fe2b 4_555 . 3_764 124.41(6) ? Mn1b K1 Ti2a 4_555 . 4_564 98.76(6) ? Mn1b K1 Ti2b 4_555 . 3_764 124.41(6) ? Mn1b K1 Fe3a 4_555 . 2_655 152.07(6) ? Mn1b K1 Ti3a 4_555 . 2_655 152.07(6) ? Mn1b K1 P2a 4_555 . 4_564 153.73(7) ? Mn1b K1 P1a 4_555 . 4_564 48.50(4) ? Mn1b K1 P1b 4_555 . 1_466 116.23(6) ? Mn1b K1 Ow1 4_555 . . 0 ? Mn1b K1 K2 4_555 . 1_465 108.21(4) ? Mn1b K1 K2 4_555 . 1_565 45.86(3) ? Mn1b K1 X1 4_555 . 4_564 123.24(9) ? Mn1b K1 O1a 4_555 . 4_564 27.75(5) ? Mn1b K1 O1b 4_555 . 1_466 105.24(7) ? Mn1b K1 O2b 4_555 . 1_466 100.76(8) ? Mn1b K1 O3b 4_555 . 1_466 139.58(8) ? Mn1b K1 O4a 4_555 . 4_564 69.46(8) ? Mn1b K1 O5a 4_555 . 4_564 136.07(7) ? Mn1b K1 O7a 4_555 . 4_564 169.07(10) ? Mn1b K1 O9b 4_555 . 1_565 95.94(8) ? Mn1b K1 O10a 4_555 . . 83.77(8) ? Mn1b K1 O11a 4_555 . . 59.65(6) ? Mn1b K1 O12b 4_555 . 4_555 26.87(7) ? Mn1b K1 O13b 4_555 . 3_764 117.22(9) ? Mn1b K1 O15b 4_555 . 3_764 72.27(8) ? Fe2a K1 Fe2b 4_564 . 3_764 91.39(4) ? Fe2a K1 Ti2a 4_564 . 4_564 0 ? Fe2a K1 Ti2b 4_564 . 3_764 91.39(4) ? Fe2a K1 Fe3a 4_564 . 2_655 53.36(3) ? Fe2a K1 Ti3a 4_564 . 2_655 53.36(3) ? Fe2a K1 P2a 4_564 . 4_564 102.66(6) ? Fe2a K1 P1a 4_564 . 4_564 51.86(4) ? Fe2a K1 P1b 4_564 . 1_466 51.38(4) ? Fe2a K1 Ow1 4_564 . . 0 ? Fe2a K1 K2 4_564 . 1_465 118.75(6) ? Fe2a K1 K2 4_564 . 1_565 135.98(6) ? Fe2a K1 X1 4_564 . 4_564 28.01(6) ? Fe2a K1 O1a 4_564 . 4_564 71.11(6) ? Fe2a K1 O1b 4_564 . 1_466 71.24(6) ? Fe2a K1 O2b 4_564 . 1_466 31.78(5) ? Fe2a K1 O3b 4_564 . 1_466 57.30(6) ? Fe2a K1 O4a 4_564 . 4_564 29.91(7) ? Fe2a K1 O5a 4_564 . 4_564 124.78(7) ? Fe2a K1 O7a 4_564 . 4_564 81.46(7) ? Fe2a K1 O9b 4_564 . 1_565 142.23(9) ? Fe2a K1 O10a 4_564 . . 119.72(10) ? Fe2a K1 O11a 4_564 . . 67.81(6) ? Fe2a K1 O12b 4_564 . 4_555 125.08(10) ? Fe2a K1 O13b 4_564 . 3_764 72.29(6) ? Fe2a K1 O15b 4_564 . 3_764 89.27(8) ? Fe2b K1 Ti2a 3_764 . 4_564 91.39(4) ? Fe2b K1 Ti2b 3_764 . 3_764 0 ? Fe2b K1 Fe3a 3_764 . 2_655 62.22(4) ? Fe2b K1 Ti3a 3_764 . 2_655 62.22(4) ? Fe2b K1 P2a 3_764 . 4_564 40.74(3) ? Fe2b K1 P1a 3_764 . 4_564 107.95(5) ? Fe2b K1 P1b 3_764 . 1_466 112.56(5) ? Fe2b K1 Ow1 3_764 . . 0 ? Fe2b K1 K2 3_764 . 1_465 113.93(5) ? Fe2b K1 K2 3_764 . 1_565 91.67(4) ? Fe2b K1 X1 3_764 . 4_564 66.84(7) ? Fe2b K1 O1a 3_764 . 4_564 125.74(7) ? Fe2b K1 O1b 3_764 . 1_466 129.56(7) ? Fe2b K1 O2b 3_764 . 1_466 114.53(7) ? Fe2b K1 O3b 3_764 . 1_466 90.85(6) ? Fe2b K1 O4a 3_764 . 4_564 102.75(8) ? Fe2b K1 O5a 3_764 . 4_564 56.25(5) ? Fe2b K1 O7a 3_764 . 4_564 44.77(7) ? Fe2b K1 O9b 3_764 . 1_565 52.07(6) ? Fe2b K1 O10a 3_764 . . 135.78(10) ? Fe2b K1 O11a 3_764 . . 159.03(7) ? Fe2b K1 O12b 3_764 . 4_555 112.69(9) ? Fe2b K1 O13b 3_764 . 3_764 21.16(5) ? Fe2b K1 O15b 3_764 . 3_764 53.25(7) ? Ti2a K1 Ti2b 4_564 . 3_764 91.39(4) ? Ti2a K1 Fe3a 4_564 . 2_655 53.36(3) ? Ti2a K1 Ti3a 4_564 . 2_655 53.36(3) ? Ti2a K1 P2a 4_564 . 4_564 102.66(6) ? Ti2a K1 P1a 4_564 . 4_564 51.86(4) ? Ti2a K1 P1b 4_564 . 1_466 51.38(4) ? Ti2a K1 Ow1 4_564 . . 0 ? Ti2a K1 K2 4_564 . 1_465 118.75(6) ? Ti2a K1 K2 4_564 . 1_565 135.98(6) ? Ti2a K1 X1 4_564 . 4_564 28.01(6) ? Ti2a K1 O1a 4_564 . 4_564 71.11(6) ? Ti2a K1 O1b 4_564 . 1_466 71.24(6) ? Ti2a K1 O2b 4_564 . 1_466 31.78(5) ? Ti2a K1 O3b 4_564 . 1_466 57.30(6) ? Ti2a K1 O4a 4_564 . 4_564 29.91(7) ? Ti2a K1 O5a 4_564 . 4_564 124.78(7) ? Ti2a K1 O7a 4_564 . 4_564 81.46(7) ? Ti2a K1 O9b 4_564 . 1_565 142.23(9) ? Ti2a K1 O10a 4_564 . . 119.72(10) ? Ti2a K1 O11a 4_564 . . 67.81(6) ? Ti2a K1 O12b 4_564 . 4_555 125.08(10) ? Ti2a K1 O13b 4_564 . 3_764 72.29(6) ? Ti2a K1 O15b 4_564 . 3_764 89.27(8) ? Ti2b K1 Fe3a 3_764 . 2_655 62.22(4) ? Ti2b K1 Ti3a 3_764 . 2_655 62.22(4) ? Ti2b K1 P2a 3_764 . 4_564 40.74(3) ? Ti2b K1 P1a 3_764 . 4_564 107.95(5) ? Ti2b K1 P1b 3_764 . 1_466 112.56(5) ? Ti2b K1 Ow1 3_764 . . 0 ? Ti2b K1 K2 3_764 . 1_465 113.93(5) ? Ti2b K1 K2 3_764 . 1_565 91.67(4) ? Ti2b K1 X1 3_764 . 4_564 66.84(7) ? Ti2b K1 O1a 3_764 . 4_564 125.74(7) ? Ti2b K1 O1b 3_764 . 1_466 129.56(7) ? Ti2b K1 O2b 3_764 . 1_466 114.53(7) ? Ti2b K1 O3b 3_764 . 1_466 90.85(6) ? Ti2b K1 O4a 3_764 . 4_564 102.75(8) ? Ti2b K1 O5a 3_764 . 4_564 56.25(5) ? Ti2b K1 O7a 3_764 . 4_564 44.77(7) ? Ti2b K1 O9b 3_764 . 1_565 52.07(6) ? Ti2b K1 O10a 3_764 . . 135.78(10) ? Ti2b K1 O11a 3_764 . . 159.03(7) ? Ti2b K1 O12b 3_764 . 4_555 112.69(9) ? Ti2b K1 O13b 3_764 . 3_764 21.16(5) ? Ti2b K1 O15b 3_764 . 3_764 53.25(7) ? Fe3a K1 Ti3a 2_655 . 2_655 0 ? Fe3a K1 P2a 2_655 . 4_564 50.95(4) ? Fe3a K1 P1a 2_655 . 4_564 103.96(5) ? Fe3a K1 P1b 2_655 . 1_466 50.38(4) ? Fe3a K1 Ow1 2_655 . . 0 ? Fe3a K1 K2 2_655 . 1_465 89.56(5) ? Fe3a K1 K2 2_655 . 1_565 153.77(6) ? Fe3a K1 X1 2_655 . 4_564 29.81(6) ? Fe3a K1 O1a 2_655 . 4_564 124.46(7) ? Fe3a K1 O1b 2_655 . 1_466 69.88(6) ? Fe3a K1 O2b 2_655 . 1_466 57.20(6) ? Fe3a K1 O3b 2_655 . 1_466 30.44(4) ? Fe3a K1 O4a 2_655 . 4_564 82.66(8) ? Fe3a K1 O5a 2_655 . 4_564 71.55(6) ? Fe3a K1 O7a 2_655 . 4_564 29.36(6) ? Fe3a K1 O9b 2_655 . 1_565 106.07(8) ? Fe3a K1 O10a 2_655 . . 110.06(10) ? Fe3a K1 O11a 2_655 . . 104.38(8) ? Fe3a K1 O12b 2_655 . 4_555 173.67(10) ? Fe3a K1 O13b 2_655 . 3_764 57.64(8) ? Fe3a K1 O15b 2_655 . 3_764 102.65(8) ? Ti3a K1 P2a 2_655 . 4_564 50.95(4) ? Ti3a K1 P1a 2_655 . 4_564 103.96(5) ? Ti3a K1 P1b 2_655 . 1_466 50.38(4) ? Ti3a K1 Ow1 2_655 . . 0 ? Ti3a K1 K2 2_655 . 1_465 89.56(5) ? Ti3a K1 K2 2_655 . 1_565 153.77(6) ? Ti3a K1 X1 2_655 . 4_564 29.81(6) ? Ti3a K1 O1a 2_655 . 4_564 124.46(7) ? Ti3a K1 O1b 2_655 . 1_466 69.88(6) ? Ti3a K1 O2b 2_655 . 1_466 57.20(6) ? Ti3a K1 O3b 2_655 . 1_466 30.44(4) ? Ti3a K1 O4a 2_655 . 4_564 82.66(8) ? Ti3a K1 O5a 2_655 . 4_564 71.55(6) ? Ti3a K1 O7a 2_655 . 4_564 29.36(6) ? Ti3a K1 O9b 2_655 . 1_565 106.07(8) ? Ti3a K1 O10a 2_655 . . 110.06(10) ? Ti3a K1 O11a 2_655 . . 104.38(8) ? Ti3a K1 O12b 2_655 . 4_555 173.67(10) ? Ti3a K1 O13b 2_655 . 3_764 57.64(8) ? Ti3a K1 O15b 2_655 . 3_764 102.65(8) ? P2a K1 P1a 4_564 . 4_564 144.02(6) ? P2a K1 P1b 4_564 . 1_466 89.22(6) ? P2a K1 Ow1 4_564 . . 0 ? P2a K1 K2 4_564 . 1_465 74.33(5) ? P2a K1 K2 4_564 . 1_565 107.95(6) ? P2a K1 X1 4_564 . 4_564 75.21(7) ? P2a K1 O1a 4_564 . 4_564 166.08(8) ? P2a K1 O1b 4_564 . 1_466 96.00(8) ? P2a K1 O2b 4_564 . 1_466 105.47(8) ? P2a K1 O3b 4_564 . 1_466 66.24(6) ? P2a K1 O4a 4_564 . 4_564 128.61(9) ? P2a K1 O5a 4_564 . 4_564 23.64(4) ? P2a K1 O7a 4_564 . 4_564 21.62(6) ? P2a K1 O9b 4_564 . 1_565 57.79(7) ? P2a K1 O10a 4_564 . . 98.43(10) ? P2a K1 O11a 4_564 . . 143.78(9) ? P2a K1 O12b 4_564 . 4_555 128.20(10) ? P2a K1 O13b 4_564 . 3_764 56.92(7) ? P2a K1 O15b 4_564 . 3_764 92.83(9) ? P1a K1 P1b 4_564 . 1_466 90.52(6) ? P1a K1 Ow1 4_564 . . 0 ? P1a K1 K2 4_564 . 1_465 137.50(6) ? P1a K1 K2 4_564 . 1_565 85.67(5) ? P1a K1 X1 4_564 . 4_564 74.74(8) ? P1a K1 O1a 4_564 . 4_564 23.57(4) ? P1a K1 O1b 4_564 . 1_466 97.65(8) ? P1a K1 O2b 4_564 . 1_466 67.28(7) ? P1a K1 O3b 4_564 . 1_466 106.26(7) ? P1a K1 O4a 4_564 . 4_564 21.98(7) ? P1a K1 O5a 4_564 . 4_564 164.08(8) ? P1a K1 O7a 4_564 . 4_564 128.10(9) ? P1a K1 O9b 4_564 . 1_565 123.98(9) ? P1a K1 O10a 4_564 . . 115.91(10) ? P1a K1 O11a 4_564 . . 57.49(7) ? P1a K1 O12b 4_564 . 4_555 73.54(9) ? P1a K1 O13b 4_564 . 3_764 88.63(8) ? P1a K1 O15b 4_564 . 3_764 65.38(8) ? P1b K1 Ow1 1_466 . . 0 ? P1b K1 K2 1_466 . 1_465 67.36(4) ? P1b K1 K2 1_466 . 1_565 155.40(5) ? P1b K1 X1 1_466 . 4_564 56.66(7) ? P1b K1 O1a 1_466 . 4_564 95.87(8) ? P1b K1 O1b 1_466 . 1_466 23.05(4) ? P1b K1 O2b 1_466 . 1_466 23.61(6) ? P1b K1 O3b 1_466 . 1_466 23.44(5) ? P1b K1 O4a 1_466 . 4_564 72.55(8) ? P1b K1 O5a 1_466 . 4_564 97.51(8) ? P1b K1 O7a 1_466 . 4_564 72.47(8) ? P1b K1 O9b 1_466 . 1_565 144.20(10) ? P1b K1 O10a 1_466 . . 73.47(9) ? P1b K1 O11a 1_466 . . 56.94(7) ? P1b K1 O12b 1_466 . 4_555 134.68(10) ? P1b K1 O13b 1_466 . 3_764 105.21(8) ? P1b K1 O15b 1_466 . 3_764 139.86(9) ? Ow1 K1 K2 . . 1_465 0 ? Ow1 K1 K2 . . 1_565 0 ? Ow1 K1 X1 . . 4_564 0 ? Ow1 K1 O1a . . 4_564 0 ? Ow1 K1 O1b . . 1_466 0 ? Ow1 K1 O2b . . 1_466 0 ? Ow1 K1 O3b . . 1_466 0 ? Ow1 K1 O4a . . 4_564 0 ? Ow1 K1 O5a . . 4_564 0 ? Ow1 K1 O7a . . 4_564 0 ? Ow1 K1 O9b . . 1_565 0 ? Ow1 K1 O10a . . . 0 ? Ow1 K1 O11a . . . 0 ? Ow1 K1 O12b . . 4_555 0 ? Ow1 K1 O13b . . 3_764 0 ? Ow1 K1 O15b . . 3_764 0 ? K2 K1 K2 1_465 . 1_565 99.75(3) ? K2 K1 X1 1_465 . 4_564 115.35(9) ? K2 K1 O1a 1_465 . 4_564 119.58(7) ? K2 K1 O1b 1_465 . 1_466 49.20(5) ? K2 K1 O2b 1_465 . 1_466 88.58(7) ? K2 K1 O3b 1_465 . 1_466 67.06(6) ? K2 K1 O4a 1_465 . 4_564 133.29(9) ? K2 K1 O5a 1_465 . 4_564 58.40(6) ? K2 K1 O7a 1_465 . 4_564 80.88(8) ? K2 K1 O9b 1_465 . 1_565 88.76(7) ? K2 K1 O10a 1_465 . . 24.95(8) ? K2 K1 O11a 1_465 . . 80.24(7) ? K2 K1 O12b 1_465 . 4_555 96.16(8) ? K2 K1 O13b 1_465 . 3_764 131.06(9) ? K2 K1 O15b 1_465 . 3_764 150.86(9) ? K2 K1 X1 1_565 . 4_564 143.78(9) ? K2 K1 O1a 1_565 . 4_564 71.68(6) ? K2 K1 O1b 1_565 . 1_466 133.83(6) ? K2 K1 O2b 1_565 . 1_466 146.58(8) ? K2 K1 O3b 1_565 . 1_466 166.37(7) ? K2 K1 O4a 1_565 . 4_564 107.29(9) ? K2 K1 O5a 1_565 . 4_564 92.46(7) ? K2 K1 O7a 1_565 . 4_564 127.93(9) ? K2 K1 O9b 1_565 . 1_565 50.25(7) ? K2 K1 O10a 1_565 . . 86.38(8) ? K2 K1 O11a 1_565 . . 101.36(7) ? K2 K1 O12b 1_565 . 4_555 22.03(8) ? K2 K1 O13b 1_565 . 3_764 99.00(8) ? K2 K1 O15b 1_565 . 3_764 58.79(7) ? X1 K1 O1a 4_564 . 4_564 96.79(9) ? X1 K1 O1b 4_564 . 1_466 79.72(9) ? X1 K1 O2b 4_564 . 1_466 48.43(8) ? X1 K1 O3b 4_564 . 1_466 48.60(8) ? X1 K1 O4a 4_564 . 4_564 54.41(9) ? X1 K1 O5a 4_564 . 4_564 98.23(9) ? X1 K1 O7a 4_564 . 4_564 54.70(8) ? X1 K1 O9b 4_564 . 1_565 118.82(10) ? X1 K1 O10a 4_564 . . 129.52(13) ? X1 K1 O11a 4_564 . . 93.45(9) ? X1 K1 O12b 4_564 . 4_555 146.13(12) ? X1 K1 O13b 4_564 . 3_764 51.32(9) ? X1 K1 O15b 4_564 . 3_764 85.21(10) ? O1a K1 O1b 4_564 . 1_466 93.67(9) ? O1a K1 O2b 4_564 . 1_466 76.05(8) ? O1a K1 O3b 4_564 . 1_466 117.10(9) ? O1a K1 O4a 4_564 . 4_564 42.39(8) ? O1a K1 O5a 4_564 . 4_564 163.77(9) ? O1a K1 O7a 4_564 . 4_564 151.26(10) ? O1a K1 O9b 4_564 . 1_565 119.50(10) ? O1a K1 O10a 4_564 . . 95.43(10) ? O1a K1 O11a 4_564 . . 46.43(8) ? O1a K1 O12b 4_564 . 4_555 54.54(9) ? O1a K1 O13b 4_564 . 3_764 109.18(10) ? O1a K1 O15b 4_564 . 3_764 74.94(9) ? O1b K1 O2b 1_466 . 1_466 39.78(7) ? O1b K1 O3b 1_466 . 1_466 39.62(6) ? O1b K1 O4a 1_466 . 4_564 85.34(10) ? O1b K1 O5a 1_466 . 4_564 95.04(9) ? O1b K1 O7a 1_466 . 4_564 85.24(9) ? O1b K1 O9b 1_466 . 1_565 136.88(10) ? O1b K1 O10a 1_466 . . 50.71(8) ? O1b K1 O11a 1_466 . . 47.82(8) ? O1b K1 O12b 1_466 . 4_555 116.01(10) ? O1b K1 O13b 1_466 . 3_764 127.02(10) ? O1b K1 O15b 1_466 . 3_764 159.94(10) ? O2b K1 O3b 1_466 . 1_466 41.12(7) ? O2b K1 O4a 1_466 . 4_564 48.97(9) ? O2b K1 O5a 1_466 . 4_564 118.92(10) ? O2b K1 O7a 1_466 . 4_564 85.22(9) ? O2b K1 O9b 1_466 . 1_565 163.08(11) ? O2b K1 O10a 1_466 . . 88.24(10) ? O2b K1 O11a 1_466 . . 47.92(7) ? O2b K1 O12b 1_466 . 4_555 125.44(11) ? O2b K1 O13b 1_466 . 3_764 99.55(9) ? O2b K1 O15b 1_466 . 3_764 120.32(10) ? O3b K1 O4a 1_466 . 4_564 85.17(9) ? O3b K1 O5a 1_466 . 4_564 77.86(8) ? O3b K1 O7a 1_466 . 4_564 49.08(8) ? O3b K1 O9b 1_466 . 1_565 123.23(10) ? O3b K1 O10a 1_466 . . 82.49(10) ? O3b K1 O11a 1_466 . . 80.35(8) ? O3b K1 O12b 1_466 . 4_555 155.60(11) ? O3b K1 O13b 1_466 . 3_764 88.06(9) ? O3b K1 O15b 1_466 . 3_764 131.92(10) ? O4a K1 O5a 4_564 . 4_564 152.21(10) ? O4a K1 O7a 4_564 . 4_564 109.06(10) ? O4a K1 O9b 4_564 . 1_565 137.66(12) ? O4a K1 O10a 4_564 . . 119.99(13) ? O4a K1 O11a 4_564 . . 57.81(9) ? O4a K1 O12b 4_564 . 4_555 95.28(11) ? O4a K1 O13b 4_564 . 3_764 81.62(9) ? O4a K1 O15b 4_564 . 3_764 75.10(10) ? O5a K1 O7a 4_564 . 4_564 43.58(7) ? O5a K1 O9b 4_564 . 1_565 46.70(8) ? O5a K1 O10a 4_564 . . 79.68(10) ? O5a K1 O11a 4_564 . . 138.12(10) ? O5a K1 O12b 4_564 . 4_555 109.24(10) ? O5a K1 O13b 4_564 . 3_764 76.02(8) ? O5a K1 O15b 4_564 . 3_764 100.19(10) ? O7a K1 O9b 4_564 . 1_565 77.87(10) ? O7a K1 O10a 4_564 . . 105.70(12) ? O7a K1 O11a 4_564 . . 129.41(11) ? O7a K1 O12b 4_564 . 4_555 149.26(13) ? O7a K1 O13b 4_564 . 3_764 52.31(10) ? O7a K1 O15b 4_564 . 3_764 96.83(11) ? O9b K1 O10a 1_565 . . 96.28(11) ? O9b K1 O11a 1_565 . . 147.46(10) ? O9b K1 O12b 1_565 . 4_555 71.47(10) ? O9b K1 O13b 1_565 . 3_764 70.03(9) ? O9b K1 O15b 1_565 . 3_764 62.56(9) ? O10a K1 O11a . . . 62.26(10) ? O10a K1 O12b . . 4_555 76.16(10) ? O10a K1 O13b . . 3_764 155.29(13) ? O10a K1 O15b . . 3_764 145.17(12) ? O11a K1 O12b . . 4_555 79.34(10) ? O11a K1 O13b . . 3_764 138.40(9) ? O11a K1 O15b . . 3_764 120.86(11) ? O12b K1 O13b 4_555 . 3_764 116.19(12) ? O12b K1 O15b 4_555 . 3_764 71.03(10) ? O13b K1 O15b 3_764 . 3_764 46.41(10) ? Mn1a K2 Mn1a 1_645 . 4_654 81.36(3) ? Mn1a K2 Mn1b 1_645 . . 122.24(3) ? Mn1a K2 Mn1b 1_645 . 4_545 62.91(3) ? Mn1a K2 Fe2a 1_645 . 3_756 64.31(2) ? Mn1a K2 Fe2b 1_645 . 4_545 148.41(4) ? Mn1a K2 Ti2a 1_645 . 3_756 64.31(2) ? Mn1a K2 Ti2b 1_645 . 4_545 148.41(4) ? Mn1a K2 Fe3b 1_645 . 2_744 121.91(4) ? Mn1a K2 Ti3b 1_645 . 2_744 121.91(4) ? Mn1a K2 P2b 1_645 . 4_545 73.97(4) ? Mn1a K2 P1a 1_645 . 1_544 155.75(4) ? Mn1a K2 P1b 1_645 . 4_545 114.17(4) ? Mn1a K2 Ow2 1_645 . . 0 ? Mn1a K2 K1 1_645 . 1_545 92.30(3) ? Mn1a K2 K1 1_645 . 1_645 34.88(3) ? Mn1a K2 X2 1_645 . 4_545 131.26(7) ? Mn1a K2 O1a 1_645 . 1_544 140.32(5) ? Mn1a K2 O1b 1_645 . 4_545 105.35(6) ? Mn1a K2 O2a 1_645 . 1_544 177.96(6) ? Mn1a K2 O3a 1_645 . 1_544 138.32(6) ? Mn1a K2 O4b 1_645 . 4_545 132.37(7) ? Mn1a K2 O5b 1_645 . 4_545 60.61(5) ? Mn1a K2 O7b 1_645 . 4_545 94.89(7) ? Mn1a K2 O9a 1_645 . 1_645 15.72(6) ? Mn1a K2 O10b 1_645 . . 92.10(7) ? Mn1a K2 O11b 1_645 . . 133.93(6) ? Mn1a K2 O12a 1_645 . 4_654 58.22(7) ? Mn1a K2 O13a 1_645 . 3_756 80.06(5) ? Mn1a K2 O15a 1_645 . 3_756 61.78(8) ? Mn1a K2 Mn1b 4_654 . . 77.51(3) ? Mn1a K2 Mn1b 4_654 . 4_545 123.51(3) ? Mn1a K2 Fe2a 4_654 . 3_756 126.09(4) ? Mn1a K2 Fe2b 4_654 . 4_545 98.86(4) ? Mn1a K2 Ti2a 4_654 . 3_756 126.09(4) ? Mn1a K2 Ti2b 4_654 . 4_545 98.86(4) ? Mn1a K2 Fe3b 4_654 . 2_744 151.87(4) ? Mn1a K2 Ti3b 4_654 . 2_744 151.87(4) ? Mn1a K2 P2b 4_654 . 4_545 155.33(5) ? Mn1a K2 P1a 4_654 . 1_544 115.03(4) ? Mn1a K2 P1b 4_654 . 4_545 48.54(3) ? Mn1a K2 Ow2 4_654 . . 0 ? Mn1a K2 K1 4_654 . 1_545 107.92(3) ? Mn1a K2 K1 4_654 . 1_645 46.59(3) ? Mn1a K2 X2 4_654 . 4_545 123.99(7) ? Mn1a K2 O1a 4_654 . 1_544 104.70(6) ? Mn1a K2 O1b 4_654 . 4_545 27.42(4) ? Mn1a K2 O2a 4_654 . 1_544 100.67(6) ? Mn1a K2 O3a 4_654 . 1_544 137.99(6) ? Mn1a K2 O4b 4_654 . 4_545 69.01(6) ? Mn1a K2 O5b 4_654 . 4_545 136.44(6) ? Mn1a K2 O7b 4_654 . 4_545 172.42(8) ? Mn1a K2 O9a 4_654 . 1_645 97.06(7) ? Mn1a K2 O10b 4_654 . . 83.37(7) ? Mn1a K2 O11b 4_654 . . 59.01(6) ? Mn1a K2 O12a 4_654 . 4_654 25.98(6) ? Mn1a K2 O13a 4_654 . 3_756 118.26(7) ? Mn1a K2 O15a 4_654 . 3_756 73.55(8) ? Mn1b K2 Mn1b . . 4_545 86.08(3) ? Mn1b K2 Fe2a . . 3_756 155.99(4) ? Mn1b K2 Fe2b . . 4_545 88.12(4) ? Mn1b K2 Ti2a . . 3_756 155.99(4) ? Mn1b K2 Ti2b . . 4_545 88.12(4) ? Mn1b K2 Fe3b . . 2_744 99.07(4) ? Mn1b K2 Ti3b . . 2_744 99.07(4) ? Mn1b K2 P2b . . 4_545 115.41(5) ? Mn1b K2 P1a . . 1_544 50.94(3) ? Mn1b K2 P1b . . 4_545 89.60(4) ? Mn1b K2 Ow2 . . . 0 ? Mn1b K2 K1 . . 1_545 46.97(3) ? Mn1b K2 K1 . . 1_645 103.61(4) ? Mn1b K2 X2 . . 4_545 104.75(7) ? Mn1b K2 O1a . . 1_544 30.52(4) ? Mn1b K2 O1b . . 4_545 75.79(6) ? Mn1b K2 O2a . . 1_544 58.65(5) ? Mn1b K2 O3a . . 1_544 69.19(5) ? Mn1b K2 O4b . . 4_545 87.44(7) ? Mn1b K2 O5b . . 4_545 104.18(6) ? Mn1b K2 O7b . . 4_545 110.02(7) ? Mn1b K2 O9a . . 1_645 127.43(6) ? Mn1b K2 O10b . . . 32.79(7) ? Mn1b K2 O11b . . . 32.95(6) ? Mn1b K2 O12a . . 4_654 83.37(7) ? Mn1b K2 O13a . . 3_756 155.83(7) ? Mn1b K2 O15a . . 3_756 149.75(9) ? Mn1b K2 Fe2a 4_545 . 3_756 76.92(3) ? Mn1b K2 Fe2b 4_545 . 4_545 134.57(4) ? Mn1b K2 Ti2a 4_545 . 3_756 76.92(3) ? Mn1b K2 Ti2b 4_545 . 4_545 134.57(4) ? Mn1b K2 Fe3b 4_545 . 2_744 83.58(3) ? Mn1b K2 Ti3b 4_545 . 2_744 83.58(3) ? Mn1b K2 P2b 4_545 . 4_545 42.78(2) ? Mn1b K2 P1a 4_545 . 1_544 92.84(4) ? Mn1b K2 P1b 4_545 . 4_545 171.78(4) ? Mn1b K2 Ow2 4_545 . . 0 ? Mn1b K2 K1 4_545 . 1_545 39.28(3) ? Mn1b K2 K1 4_545 . 1_645 87.67(4) ? Mn1b K2 X2 4_545 . 4_545 112.40(7) ? Mn1b K2 O1a 4_545 . 1_544 82.49(6) ? Mn1b K2 O1b 4_545 . 4_545 148.26(5) ? Mn1b K2 O2a 4_545 . 1_544 115.76(6) ? Mn1b K2 O3a 4_545 . 1_544 79.72(5) ? Mn1b K2 O4b 4_545 . 4_545 164.00(7) ? Mn1b K2 O5b 4_545 . 4_545 20.46(4) ? Mn1b K2 O7b 4_545 . 4_545 59.37(6) ? Mn1b K2 O9a 4_545 . 1_645 53.30(6) ? Mn1b K2 O10b 4_545 . . 57.80(7) ? Mn1b K2 O11b 4_545 . . 118.97(7) ? Mn1b K2 O12a 4_545 . 4_654 99.35(7) ? Mn1b K2 O13a 4_545 . 3_756 97.96(6) ? Mn1b K2 O15a 4_545 . 3_756 117.32(9) ? Fe2a K2 Fe2b 3_756 . 4_545 91.82(3) ? Fe2a K2 Ti2a 3_756 . 3_756 0 ? Fe2a K2 Ti2b 3_756 . 4_545 91.82(3) ? Fe2a K2 Fe3b 3_756 . 2_744 62.62(3) ? Fe2a K2 Ti3b 3_756 . 2_744 62.62(3) ? Fe2a K2 P2b 3_756 . 4_545 41.35(3) ? Fe2a K2 P1a 3_756 . 1_544 112.46(4) ? Fe2a K2 P1b 3_756 . 4_545 109.18(4) ? Fe2a K2 Ow2 3_756 . . 0 ? Fe2a K2 K1 3_756 . 1_545 113.43(4) ? Fe2a K2 K1 3_756 . 1_645 92.64(4) ? Fe2a K2 X2 3_756 . 4_545 67.47(6) ? Fe2a K2 O1a 3_756 . 1_544 128.49(6) ? Fe2a K2 O1b 3_756 . 4_545 126.77(6) ? Fe2a K2 O2a 3_756 . 1_544 114.08(5) ? Fe2a K2 O3a 3_756 . 1_544 90.93(5) ? Fe2a K2 O4b 3_756 . 4_545 104.38(7) ? Fe2a K2 O5b 3_756 . 4_545 56.85(5) ? Fe2a K2 O7b 3_756 . 4_545 46.50(6) ? Fe2a K2 O9a 3_756 . 1_645 52.67(6) ? Fe2a K2 O10b 3_756 . . 134.72(8) ? Fe2a K2 O11b 3_756 . . 158.86(6) ? Fe2a K2 O12a 3_756 . 4_654 115.76(7) ? Fe2a K2 O13a 3_756 . 3_756 22.12(5) ? Fe2a K2 O15a 3_756 . 3_756 54.14(8) ? Fe2b K2 Ti2a 4_545 . 3_756 91.82(3) ? Fe2b K2 Ti2b 4_545 . 4_545 0 ? Fe2b K2 Fe3b 4_545 . 2_744 53.02(3) ? Fe2b K2 Ti3b 4_545 . 2_744 53.02(3) ? Fe2b K2 P2b 4_545 . 4_545 102.36(4) ? Fe2b K2 P1a 4_545 . 1_544 50.82(3) ? Fe2b K2 P1b 4_545 . 4_545 52.08(3) ? Fe2b K2 Ow2 4_545 . . 0 ? Fe2b K2 K1 4_545 . 1_545 117.10(4) ? Fe2b K2 K1 4_545 . 1_645 137.27(4) ? Fe2b K2 X2 4_545 . 4_545 28.01(6) ? Fe2b K2 O1a 4_545 . 1_544 70.53(5) ? Fe2b K2 O1b 4_545 . 4_545 71.47(5) ? Fe2b K2 O2a 4_545 . 1_544 31.38(5) ? Fe2b K2 O3a 4_545 . 1_544 56.29(5) ? Fe2b K2 O4b 4_545 . 4_545 30.42(6) ? Fe2b K2 O5b 4_545 . 4_545 124.61(6) ? Fe2b K2 O7b 4_545 . 4_545 80.85(6) ? Fe2b K2 O9a 4_545 . 1_645 143.53(7) ? Fe2b K2 O10b 4_545 . . 119.40(8) ? Fe2b K2 O11b 4_545 . . 67.14(6) ? Fe2b K2 O12a 4_545 . 4_654 124.63(8) ? Fe2b K2 O13a 4_545 . 3_756 72.03(5) ? Fe2b K2 O15a 4_545 . 3_756 87.79(8) ? Ti2a K2 Ti2b 3_756 . 4_545 91.82(3) ? Ti2a K2 Fe3b 3_756 . 2_744 62.62(3) ? Ti2a K2 Ti3b 3_756 . 2_744 62.62(3) ? Ti2a K2 P2b 3_756 . 4_545 41.35(3) ? Ti2a K2 P1a 3_756 . 1_544 112.46(4) ? Ti2a K2 P1b 3_756 . 4_545 109.18(4) ? Ti2a K2 Ow2 3_756 . . 0 ? Ti2a K2 K1 3_756 . 1_545 113.43(4) ? Ti2a K2 K1 3_756 . 1_645 92.64(4) ? Ti2a K2 X2 3_756 . 4_545 67.47(6) ? Ti2a K2 O1a 3_756 . 1_544 128.49(6) ? Ti2a K2 O1b 3_756 . 4_545 126.77(6) ? Ti2a K2 O2a 3_756 . 1_544 114.08(5) ? Ti2a K2 O3a 3_756 . 1_544 90.93(5) ? Ti2a K2 O4b 3_756 . 4_545 104.38(7) ? Ti2a K2 O5b 3_756 . 4_545 56.85(5) ? Ti2a K2 O7b 3_756 . 4_545 46.50(6) ? Ti2a K2 O9a 3_756 . 1_645 52.67(6) ? Ti2a K2 O10b 3_756 . . 134.72(8) ? Ti2a K2 O11b 3_756 . . 158.86(6) ? Ti2a K2 O12a 3_756 . 4_654 115.76(7) ? Ti2a K2 O13a 3_756 . 3_756 22.12(5) ? Ti2a K2 O15a 3_756 . 3_756 54.14(8) ? Ti2b K2 Fe3b 4_545 . 2_744 53.02(3) ? Ti2b K2 Ti3b 4_545 . 2_744 53.02(3) ? Ti2b K2 P2b 4_545 . 4_545 102.36(4) ? Ti2b K2 P1a 4_545 . 1_544 50.82(3) ? Ti2b K2 P1b 4_545 . 4_545 52.08(3) ? Ti2b K2 Ow2 4_545 . . 0 ? Ti2b K2 K1 4_545 . 1_545 117.10(4) ? Ti2b K2 K1 4_545 . 1_645 137.27(4) ? Ti2b K2 X2 4_545 . 4_545 28.01(6) ? Ti2b K2 O1a 4_545 . 1_544 70.53(5) ? Ti2b K2 O1b 4_545 . 4_545 71.47(5) ? Ti2b K2 O2a 4_545 . 1_544 31.38(5) ? Ti2b K2 O3a 4_545 . 1_544 56.29(5) ? Ti2b K2 O4b 4_545 . 4_545 30.42(6) ? Ti2b K2 O5b 4_545 . 4_545 124.61(6) ? Ti2b K2 O7b 4_545 . 4_545 80.85(6) ? Ti2b K2 O9a 4_545 . 1_645 143.53(7) ? Ti2b K2 O10b 4_545 . . 119.40(8) ? Ti2b K2 O11b 4_545 . . 67.14(6) ? Ti2b K2 O12a 4_545 . 4_654 124.63(8) ? Ti2b K2 O13a 4_545 . 3_756 72.03(5) ? Ti2b K2 O15a 4_545 . 3_756 87.79(8) ? Fe3b K2 Ti3b 2_744 . 2_744 0 ? Fe3b K2 P2b 2_744 . 4_545 50.79(3) ? Fe3b K2 P1a 2_744 . 1_544 49.87(3) ? Fe3b K2 P1b 2_744 . 4_545 104.03(4) ? Fe3b K2 Ow2 2_744 . . 0 ? Fe3b K2 K1 2_744 . 1_545 88.13(3) ? Fe3b K2 K1 2_744 . 1_645 155.03(4) ? Fe3b K2 X2 2_744 . 4_545 29.20(6) ? Fe3b K2 O1a 2_744 . 1_544 68.56(5) ? Fe3b K2 O1b 2_744 . 4_545 124.47(6) ? Fe3b K2 O2a 2_744 . 1_544 56.09(5) ? Fe3b K2 O3a 2_744 . 1_544 29.97(4) ? Fe3b K2 O4b 2_744 . 4_545 83.01(6) ? Fe3b K2 O5b 2_744 . 4_545 71.65(5) ? Fe3b K2 O7b 2_744 . 4_545 28.71(5) ? Fe3b K2 O9a 2_744 . 1_645 106.57(7) ? Fe3b K2 O10b 2_744 . . 109.04(7) ? Fe3b K2 O11b 2_744 . . 103.29(7) ? Fe3b K2 O12a 2_744 . 4_654 176.34(7) ? Fe3b K2 O13a 2_744 . 3_756 58.08(6) ? Fe3b K2 O15a 2_744 . 3_756 102.24(8) ? Ti3b K2 P2b 2_744 . 4_545 50.79(3) ? Ti3b K2 P1a 2_744 . 1_544 49.87(3) ? Ti3b K2 P1b 2_744 . 4_545 104.03(4) ? Ti3b K2 Ow2 2_744 . . 0 ? Ti3b K2 K1 2_744 . 1_545 88.13(3) ? Ti3b K2 K1 2_744 . 1_645 155.03(4) ? Ti3b K2 X2 2_744 . 4_545 29.20(6) ? Ti3b K2 O1a 2_744 . 1_544 68.56(5) ? Ti3b K2 O1b 2_744 . 4_545 124.47(6) ? Ti3b K2 O2a 2_744 . 1_544 56.09(5) ? Ti3b K2 O3a 2_744 . 1_544 29.97(4) ? Ti3b K2 O4b 2_744 . 4_545 83.01(6) ? Ti3b K2 O5b 2_744 . 4_545 71.65(5) ? Ti3b K2 O7b 2_744 . 4_545 28.71(5) ? Ti3b K2 O9a 2_744 . 1_645 106.57(7) ? Ti3b K2 O10b 2_744 . . 109.04(7) ? Ti3b K2 O11b 2_744 . . 103.29(7) ? Ti3b K2 O12a 2_744 . 4_654 176.34(7) ? Ti3b K2 O13a 2_744 . 3_756 58.08(6) ? Ti3b K2 O15a 2_744 . 3_756 102.24(8) ? P2b K2 P1a 4_545 . 1_544 88.35(4) ? P2b K2 P1b 4_545 . 4_545 145.16(4) ? P2b K2 Ow2 4_545 . . 0 ? P2b K2 K1 4_545 . 1_545 73.15(4) ? P2b K2 K1 4_545 . 1_645 108.75(4) ? P2b K2 X2 4_545 . 4_545 74.90(7) ? P2b K2 O1a 4_545 . 1_544 94.19(6) ? P2b K2 O1b 4_545 . 4_545 167.53(6) ? P2b K2 O2a 4_545 . 1_544 103.99(6) ? P2b K2 O3a 4_545 . 1_544 65.89(6) ? P2b K2 O4b 4_545 . 4_545 129.59(7) ? P2b K2 O5b 4_545 . 4_545 23.91(4) ? P2b K2 O7b 4_545 . 4_545 22.07(6) ? P2b K2 O9a 4_545 . 1_645 58.30(6) ? P2b K2 O10b 4_545 . . 96.88(8) ? P2b K2 O11b 4_545 . . 142.24(8) ? P2b K2 O12a 4_545 . 4_654 130.55(8) ? P2b K2 O13a 4_545 . 3_756 58.24(6) ? P2b K2 O15a 4_545 . 3_756 94.74(9) ? P1a K2 P1b 1_544 . 4_545 89.84(4) ? P1a K2 Ow2 1_544 . . 0 ? P1a K2 K1 1_544 . 1_545 66.29(3) ? P1a K2 K1 1_544 . 1_645 154.36(4) ? P1a K2 X2 1_544 . 4_545 55.67(7) ? P1a K2 O1a 1_544 . 1_544 22.52(4) ? P1a K2 O1b 1_544 . 4_545 95.47(6) ? P1a K2 O2a 1_544 . 1_544 22.99(5) ? P1a K2 O3a 1_544 . 1_544 23.04(5) ? P1a K2 O4b 1_544 . 4_545 71.79(7) ? P1a K2 O5b 1_544 . 4_545 96.79(6) ? P1a K2 O7b 1_544 . 4_545 70.69(7) ? P1a K2 O9a 1_544 . 1_645 143.53(8) ? P1a K2 O10b 1_544 . . 73.32(7) ? P1a K2 O11b 1_544 . . 56.29(6) ? P1a K2 O12a 1_544 . 4_654 131.74(8) ? P1a K2 O13a 1_544 . 3_756 104.93(6) ? P1a K2 O15a 1_544 . 3_756 137.93(8) ? P1b K2 Ow2 4_545 . . 0 ? P1b K2 K1 4_545 . 1_545 136.48(4) ? P1b K2 K1 4_545 . 1_645 86.56(4) ? P1b K2 X2 4_545 . 4_545 75.46(7) ? P1b K2 O1a 4_545 . 1_544 97.27(6) ? P1b K2 O1b 4_545 . 4_545 23.55(4) ? P1b K2 O2a 4_545 . 1_544 67.37(5) ? P1b K2 O3a 4_545 . 1_544 105.26(6) ? P1b K2 O4b 4_545 . 4_545 21.73(6) ? P1b K2 O5b 4_545 . 4_545 165.98(6) ? P1b K2 O7b 4_545 . 4_545 128.80(7) ? P1b K2 O9a 4_545 . 1_645 125.66(7) ? P1b K2 O10b 4_545 . . 115.83(8) ? P1b K2 O11b 4_545 . . 56.73(6) ? P1b K2 O12a 4_545 . 4_654 73.17(7) ? P1b K2 O13a 4_545 . 3_756 88.84(6) ? P1b K2 O15a 4_545 . 3_756 64.60(9) ? Ow2 K2 K1 . . 1_545 0 ? Ow2 K2 K1 . . 1_645 0 ? Ow2 K2 X2 . . 4_545 0 ? Ow2 K2 O1a . . 1_544 0 ? Ow2 K2 O1b . . 4_545 0 ? Ow2 K2 O2a . . 1_544 0 ? Ow2 K2 O3a . . 1_544 0 ? Ow2 K2 O4b . . 4_545 0 ? Ow2 K2 O5b . . 4_545 0 ? Ow2 K2 O7b . . 4_545 0 ? Ow2 K2 O9a . . 1_645 0 ? Ow2 K2 O10b . . . 0 ? Ow2 K2 O11b . . . 0 ? Ow2 K2 O12a . . 4_654 0 ? Ow2 K2 O13a . . 3_756 0 ? Ow2 K2 O15a . . 3_756 0 ? K1 K2 K1 1_545 . 1_645 99.75(3) ? K1 K2 X2 1_545 . 4_545 113.16(7) ? K1 K2 O1a 1_545 . 1_544 48.22(5) ? K1 K2 O1b 1_545 . 4_545 119.23(6) ? K1 K2 O2a 1_545 . 1_544 87.24(6) ? K1 K2 O3a 1_545 . 1_544 66.25(5) ? K1 K2 O4b 1_545 . 4_545 131.40(7) ? K1 K2 O5b 1_545 . 4_545 57.44(6) ? K1 K2 O7b 1_545 . 4_545 78.71(7) ? K1 K2 O9a 1_545 . 1_645 88.39(6) ? K1 K2 O10b 1_545 . . 24.79(7) ? K1 K2 O11b 1_545 . . 79.91(7) ? K1 K2 O12a 1_545 . 4_654 95.53(7) ? K1 K2 O13a 1_545 . 3_756 131.10(7) ? K1 K2 O15a 1_545 . 3_756 153.84(9) ? K1 K2 X2 1_645 . 4_545 146.08(8) ? K1 K2 O1a 1_645 . 1_544 133.35(5) ? K1 K2 O1b 1_645 . 4_545 71.99(6) ? K1 K2 O2a 1_645 . 1_544 147.16(6) ? K1 K2 O3a 1_645 . 1_544 165.76(5) ? K1 K2 O4b 1_645 . 4_545 108.09(7) ? K1 K2 O5b 1_645 . 4_545 92.59(6) ? K1 K2 O7b 1_645 . 4_545 129.73(7) ? K1 K2 O9a 1_645 . 1_645 50.60(6) ? K1 K2 O10b 1_645 . . 85.47(7) ? K1 K2 O11b 1_645 . . 101.41(7) ? K1 K2 O12a 1_645 . 4_654 24.14(7) ? K1 K2 O13a 1_645 . 3_756 100.37(6) ? K1 K2 O15a 1_645 . 3_756 61.54(8) ? X2 K2 O1a 4_545 . 1_544 78.18(8) ? X2 K2 O1b 4_545 . 4_545 97.47(8) ? X2 K2 O2a 4_545 . 1_544 47.36(7) ? X2 K2 O3a 4_545 . 1_544 47.24(8) ? X2 K2 O4b 4_545 . 4_545 55.44(8) ? X2 K2 O5b 4_545 . 4_545 98.11(8) ? X2 K2 O7b 4_545 . 4_545 54.21(8) ? X2 K2 O9a 4_545 . 1_645 119.95(9) ? X2 K2 O10b 4_545 . . 128.19(10) ? X2 K2 O11b 4_545 . . 92.51(8) ? X2 K2 O12a 4_545 . 4_654 147.52(10) ? X2 K2 O13a 4_545 . 3_756 51.66(8) ? X2 K2 O15a 4_545 . 3_756 84.68(10) ? O1a K2 O1b 1_544 . 4_545 93.83(8) ? O1a K2 O2a 1_544 . 1_544 39.44(6) ? O1a K2 O3a 1_544 . 1_544 38.68(6) ? O1a K2 O4b 1_544 . 4_545 84.50(8) ? O1a K2 O5b 1_544 . 4_545 93.49(8) ? O1a K2 O7b 1_544 . 4_545 82.40(8) ? O1a K2 O9a 1_544 . 1_645 135.51(8) ? O1a K2 O10b 1_544 . . 51.02(7) ? O1a K2 O11b 1_544 . . 48.09(8) ? O1a K2 O12a 1_544 . 4_654 113.88(8) ? O1a K2 O13a 1_544 . 3_756 126.10(7) ? O1a K2 O15a 1_544 . 3_756 157.88(10) ? O1b K2 O2a 4_545 . 1_544 76.60(7) ? O1b K2 O3a 4_545 . 1_544 116.28(7) ? O1b K2 O4b 4_545 . 4_545 42.03(7) ? O1b K2 O5b 4_545 . 4_545 163.85(7) ? O1b K2 O7b 4_545 . 4_545 151.64(8) ? O1b K2 O9a 4_545 . 1_645 120.31(8) ? O1b K2 O10b 4_545 . . 95.59(9) ? O1b K2 O11b 4_545 . . 46.25(8) ? O1b K2 O12a 4_545 . 4_654 53.36(8) ? O1b K2 O13a 4_545 . 3_756 109.29(7) ? O1b K2 O15a 4_545 . 3_756 74.50(10) ? O2a K2 O3a 1_544 . 1_544 39.78(6) ? O2a K2 O4b 1_544 . 4_545 48.80(8) ? O2a K2 O5b 1_544 . 4_545 117.56(8) ? O2a K2 O7b 1_544 . 4_545 83.06(8) ? O2a K2 O9a 1_544 . 1_645 162.24(8) ? O2a K2 O10b 1_544 . . 88.32(9) ? O2a K2 O11b 1_544 . . 47.93(7) ? O2a K2 O12a 1_544 . 4_654 123.80(9) ? O2a K2 O13a 1_544 . 3_756 98.75(7) ? O2a K2 O15a 1_544 . 3_756 118.54(10) ? O3a K2 O4b 1_544 . 4_545 84.30(8) ? O3a K2 O5b 1_544 . 4_545 77.88(7) ? O3a K2 O7b 1_544 . 4_545 47.65(8) ? O3a K2 O9a 1_544 . 1_645 123.33(8) ? O3a K2 O10b 1_544 . . 82.24(8) ? O3a K2 O11b 1_544 . . 79.33(8) ? O3a K2 O12a 1_544 . 4_654 152.56(8) ? O3a K2 O13a 1_544 . 3_756 88.00(7) ? O3a K2 O15a 1_544 . 3_756 130.55(9) ? O4b K2 O5b 4_545 . 4_545 153.38(8) ? O4b K2 O7b 4_545 . 4_545 109.65(9) ? O4b K2 O9a 4_545 . 1_645 139.89(9) ? O4b K2 O10b 4_545 . . 119.22(10) ? O4b K2 O11b 4_545 . . 56.34(8) ? O4b K2 O12a 4_545 . 4_654 94.41(9) ? O4b K2 O13a 4_545 . 3_756 82.27(8) ? O4b K2 O15a 4_545 . 3_756 74.22(10) ? O5b K2 O7b 4_545 . 4_545 43.98(7) ? O5b K2 O9a 4_545 . 1_645 46.74(8) ? O5b K2 O10b 4_545 . . 78.00(9) ? O5b K2 O11b 4_545 . . 136.86(9) ? O5b K2 O12a 4_545 . 4_654 110.49(8) ? O5b K2 O13a 4_545 . 3_756 77.54(7) ? O5b K2 O15a 4_545 . 3_756 102.77(10) ? O7b K2 O9a 4_545 . 1_645 79.20(9) ? O7b K2 O10b 4_545 . . 103.43(10) ? O7b K2 O11b 4_545 . . 126.98(9) ? O7b K2 O12a 4_545 . 4_654 152.52(10) ? O7b K2 O13a 4_545 . 3_756 54.37(8) ? O7b K2 O15a 4_545 . 3_756 98.88(11) ? O9a K2 O10b 1_645 . . 94.87(9) ? O9a K2 O11b 1_645 . . 147.47(8) ? O9a K2 O12a 1_645 . 4_654 73.76(9) ? O9a K2 O13a 1_645 . 3_756 71.53(7) ? O9a K2 O15a 1_645 . 3_756 65.71(10) ? O10b K2 O11b . . . 62.95(9) ? O10b K2 O12a . . 4_654 74.49(9) ? O10b K2 O13a . . 3_756 155.07(10) ? O10b K2 O15a . . 3_756 147.00(11) ? O11b K2 O12a . . 4_654 77.27(9) ? O11b K2 O13a . . 3_756 137.47(8) ? O11b K2 O15a . . 3_756 119.84(11) ? O12a K2 O13a 4_654 . 3_756 119.07(9) ? O12a K2 O15a 4_654 . 3_756 74.49(10) ? O13a K2 O15a 3_756 . 3_756 45.90(10) ? Fe2a X1 Ti2a . . . 0 ? Fe2a X1 Fe3a . . . 134.1(2) ? Fe2a X1 Ti3a . . . 134.1(2) ? Fe2a X1 K1 . . 4_565 97.47(11) ? Ti2a X1 Fe3a . . . 134.1(2) ? Ti2a X1 Ti3a . . . 134.1(2) ? Ti2a X1 K1 . . 4_565 97.47(11) ? Fe3a X1 Ti3a . . . 0 ? Fe3a X1 K1 . . 4_565 97.35(10) ? Ti3a X1 K1 . . 4_565 97.35(10) ? Fe2b X2 Ti2b . . . 0 ? Fe2b X2 Fe3b . . . 134.39(19) ? Fe2b X2 Ti3b . . . 134.39(19) ? Fe2b X2 K2 . . 4_544 98.23(11) ? Ti2b X2 Fe3b . . . 134.39(19) ? Ti2b X2 Ti3b . . . 134.39(19) ? Ti2b X2 K2 . . 4_544 98.23(11) ? Fe3b X2 Ti3b . . . 0 ? Fe3b X2 K2 . . 4_544 98.97(10) ? Ti3b X2 K2 . . 4_544 98.97(10) ? Mn1b O1a P1a 1_566 . . 143.22(19) ? Mn1b O1a K1 1_566 . 4_565 96.75(10) ? Mn1b O1a K2 1_566 . 1_566 79.02(9) ? P1a O1a K1 . . 4_565 81.92(12) ? P1a O1a K2 . . 1_566 82.02(12) ? K1 O1a K2 4_565 . 1_566 145.96(10) ? Mn1a O1b P1b 1_644 . . 145.78(19) ? Mn1a O1b K1 1_644 . 1_644 80.17(9) ? Mn1a O1b K2 1_644 . 4_544 96.55(10) ? P1b O1b K1 . . 1_644 81.96(12) ? P1b O1b K2 . . 4_544 82.50(12) ? K1 O1b K2 1_644 . 4_544 146.02(10) ? Fe2b O2a Ti2b 4_556 . 4_556 0 ? Fe2b O2a P1a 4_556 . . 137.84(18) ? Fe2b O2a K2 4_556 . 1_566 79.05(8) ? Ti2b O2a P1a 4_556 . . 137.84(18) ? Ti2b O2a K2 4_556 . 1_566 79.05(8) ? P1a O2a K2 . . 1_566 89.10(12) ? Fe2a O2b Ti2a 4_653 . 4_653 0 ? Fe2a O2b P1b 4_653 . . 135.87(18) ? Fe2a O2b K1 4_653 . 1_644 80.35(10) ? Ti2a O2b P1b 4_653 . . 135.87(18) ? Ti2a O2b K1 4_653 . 1_644 80.35(10) ? P1b O2b K1 . . 1_644 88.16(13) ? Fe3b O3a Ti3b 2_755 . 2_755 0 ? Fe3b O3a P1a 2_755 . . 138.88(17) ? Fe3b O3a K2 2_755 . 1_566 79.96(9) ? Ti3b O3a P1a 2_755 . . 138.88(17) ? Ti3b O3a K2 2_755 . 1_566 79.96(9) ? P1a O3a K2 . . 1_566 85.78(12) ? Fe3a O3b Ti3a 2_744 . 2_744 0 ? Fe3a O3b P1b 2_744 . . 137.58(16) ? Fe3a O3b K1 2_744 . 1_644 81.41(9) ? Ti3a O3b P1b 2_744 . . 137.58(16) ? Ti3a O3b K1 2_744 . 1_644 81.41(9) ? P1b O3b K1 . . 1_644 85.50(12) ? Fe2a O4a Ti2a . . . 0 ? Fe2a O4a P1a . . . 141.86(18) ? Fe2a O4a K1 . . 4_565 103.43(13) ? Ti2a O4a P1a . . . 141.86(18) ? Ti2a O4a K1 . . 4_565 103.43(13) ? P1a O4a K1 . . 4_565 114.55(15) ? Fe2b O4b Ti2b . . . 0 ? Fe2b O4b P1b . . . 143.61(18) ? Fe2b O4b K2 . . 4_544 101.85(12) ? Ti2b O4b P1b . . . 143.61(18) ? Ti2b O4b K2 . . 4_544 101.85(12) ? P1b O4b K2 . . 4_544 114.07(14) ? Mn1a O5a P2a . . . 144.46(18) ? Mn1a O5a K1 . . 4_565 120.09(11) ? P2a O5a K1 . . 4_565 82.39(12) ? Mn1b O5b P2b . . . 142.62(18) ? Mn1b O5b K2 . . 4_544 122.06(12) ? P2b O5b K2 . . 4_544 82.74(13) ? Fe2a O6a Ti2a 3_666 . 3_666 0 ? Fe2a O6a P2a 3_666 . . 136.51(18) ? Ti2a O6a P2a 3_666 . . 136.51(18) ? Fe2b O6b Ti2b 3_754 . 3_754 0 ? Fe2b O6b P2b 3_754 . . 136.53(19) ? Ti2b O6b P2b 3_754 . . 136.53(19) ? Fe3a O7a Ti3a . . . 0 ? Fe3a O7a P2a . . . 136.05(16) ? Fe3a O7a K1 . . 4_565 107.32(11) ? Ti3a O7a P2a . . . 136.05(16) ? Ti3a O7a K1 . . 4_565 107.32(11) ? P2a O7a K1 . . 4_565 116.46(14) ? Fe3b O7b Ti3b . . . 0 ? Fe3b O7b P2b . . . 138.21(17) ? Fe3b O7b K2 . . 4_544 107.78(11) ? Ti3b O7b P2b . . . 138.21(17) ? Ti3b O7b K2 . . 4_544 107.78(11) ? P2b O7b K2 . . 4_544 114.01(14) ? Fe2b O8a Ti2b 2_754 . 2_754 0 ? Fe2b O8a P2a 2_754 . . 147.58(19) ? Ti2b O8a P2a 2_754 . . 147.58(19) ? Fe2a O8b Ti2a 2_745 . 2_745 0 ? Fe2a O8b P2b 2_745 . . 146.26(18) ? Ti2a O8b P2b 2_745 . . 146.26(18) ? Mn1a O9a K2 . . 1_465 140.36(14) ? Mn1b O9b K1 . . 1_545 140.42(14) ? Mn1a O10a K1 . . . 106.68(12) ? Mn1b O10b K2 . . . 105.74(11) ? Mn1a O11a K1 . . . 87.81(11) ? Mn1b O11b K2 . . . 89.47(12) ? Mn1a O12a K2 . . 4_455 118.33(12) ? Mn1b O12b K1 . . 4_554 117.56(13) ? Fe2a O13a Ti2a . . . 0 ? Fe2a O13a K2 . . 3_756 116.93(10) ? Ti2a O13a K2 . . 3_756 116.93(10) ? Fe2b O13b Ti2b . . . 0 ? Fe2b O13b K1 . . 3_764 119.39(12) ? Ti2b O13b K1 . . 3_764 119.39(12) ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 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 1 0 0 1.06 -74.47 3.10 < 3 0 0 4.37 12.41 3.10 o 4 0 0 1265.65 1017.77 43.44 o 5 0 0 118.89 124.12 6.21 o 6 0 0 5161.60 4651.31 189.28 o 7 0 0 40.07 46.54 3.10 o 8 0 0 4775.56 5870.77 341.32 o 3 1 0 22.56 37.24 3.10 o 4 1 0 1148.95 1154.30 43.44 o 5 1 0 129.00 127.22 6.21 o 6 1 0 39.82 65.16 6.21 o 7 1 0 7.54 3.10 3.10 < 8 1 0 784.90 918.47 43.44 o 9 1 0 9.90 9.31 9.31 < 1 2 0 4.16 -9.31 3.10 < 2 2 0 17140.00 12951.70 431.31 o 3 2 0 89.25 -186.18 3.10 < 5 2 0 12.25 12.41 3.10 o 6 2 0 7227.21 6326.90 260.65 o 7 2 0 79.90 71.37 6.21 o 8 2 0 9659.20 10211.80 418.90 o 1 3 0 50.16 -176.87 3.10 < 3 3 0 1.79 -46.54 3.10 < 4 3 0 659.14 633.00 18.62 o 5 3 0 46.41 21.72 3.10 o 6 3 0 108.01 136.53 6.21 o 7 3 0 2.91 3.10 3.10 < 8 3 0 101.35 124.12 6.21 o 9 3 0 23.34 3.10 3.10 < 10 3 0 2.86 15.51 3.10 o 2 4 0 26306.40 23048.70 667.13 o 3 4 0 1.04 -43.44 3.10 < 5 4 0 76.02 71.37 3.10 o 6 4 0 160436.00 150279.00 5498.42 o 7 4 0 50.16 65.16 6.21 o 8 4 0 9168.20 10630.70 434.41 o 9 4 0 45.97 62.06 6.21 o 10 4 0 175.21 161.35 9.31 o 2 5 0 92.16 58.96 6.21 o 4 5 0 206.16 189.28 6.21 o 5 5 0 15.72 12.41 3.10 o 6 5 0 876.31 933.99 31.03 o 7 5 0 53.58 49.65 6.21 o 8 5 0 190.68 170.66 9.31 o 9 5 0 7.88 3.10 3.10 < 10 5 0 2562.37 3171.21 130.32 o 11 5 0 11.87 12.41 6.21 < 12 5 0 234.73 214.10 12.41 o 0 6 0 26312.50 18828.70 788.15 o 1 6 0 1.15 -52.75 3.10 < 2 6 0 173994.00 145429.00 4207.59 o 3 6 0 31.28 27.93 3.10 o 4 6 0 31257.00 28767.40 831.59 o 5 6 0 20.91 18.62 3.10 o 6 6 0 40484.20 35196.70 1017.77 o 7 6 0 137.93 121.01 6.21 o 8 6 0 265.27 294.78 21.72 o 9 6 0 27.64 40.34 6.21 o 10 6 0 29237.80 33319.40 1576.30 o 11 6 0 17.56 62.06 9.31 o 12 6 0 208.05 192.38 21.72 o 1 7 0 18.85 -27.93 3.10 < 2 7 0 3713.16 3214.65 93.09 o 3 7 0 18.65 18.62 3.10 o 5 7 0 44.03 3.10 3.10 < 6 7 0 65.53 86.88 3.10 o 7 7 0 21.44 0.00 3.10 < 8 7 0 76.95 111.71 9.31 o 9 7 0 7.17 3.10 3.10 < 10 7 0 649.04 930.88 58.96 o 11 7 0 12.80 12.41 6.21 < 12 7 0 471.62 533.71 43.44 o 0 8 0 40350.30 31169.10 1275.31 o 1 8 0 4.96 15.51 3.10 o 3 8 0 18.19 -65.16 3.10 < 4 8 0 9780.88 8647.91 291.68 o 5 8 0 26.68 12.41 3.10 o 6 8 0 46906.20 44918.20 1297.03 o 7 8 0 42.00 34.13 3.10 o 8 8 0 11754.90 14490.80 688.85 o 9 8 0 46.48 58.96 6.21 o 10 8 0 175.69 276.16 15.51 o 11 8 0 5.47 6.21 3.10 < 12 8 0 12622.50 17469.60 716.78 o 1 9 0 90.51 74.47 6.21 o 2 9 0 1969.42 1743.85 58.96 o 3 9 0 90.34 86.88 3.10 o 4 9 0 3202.78 3441.17 99.29 o 5 9 0 23.60 3.10 3.10 < 6 9 0 233.13 307.19 12.41 o 7 9 0 59.50 52.75 3.10 o 8 9 0 123.09 130.32 6.21 o 9 9 0 69.66 93.09 9.31 o 10 9 0 15.47 34.13 6.21 o 11 9 0 33.64 43.44 6.21 o 12 9 0 349.04 384.77 18.62 o 13 9 0 2.35 3.10 3.10 < 0 10 0 6127.50 4750.61 198.59 o 1 10 0 21.02 24.82 3.10 o 2 10 0 2226.64 2696.46 89.99 o 3 10 0 21.55 21.72 3.10 o 4 10 0 59319.40 53504.10 1787.30 o 5 10 0 14.02 9.31 3.10 o 6 10 0 8102.89 7816.32 226.51 o 8 10 0 3285.17 3267.40 96.19 o 10 10 0 6264.39 8216.60 338.22 o 11 10 0 32.12 52.75 6.21 o 12 10 0 3004.25 3680.09 155.15 o 13 10 0 14.26 18.62 6.21 o 1 11 0 41.40 49.65 3.10 o 2 11 0 469.65 409.59 15.51 o 3 11 0 0.38 6.21 3.10 < 4 11 0 783.71 775.74 27.93 o 5 11 0 7.06 6.21 3.10 < 6 11 0 339.49 322.71 12.41 o 7 11 0 21.57 0.00 3.10 < 8 11 0 3005.97 3369.80 99.29 o 9 11 0 13.75 15.51 3.10 o 10 11 0 203.15 266.85 15.51 o 11 11 0 10.70 6.21 3.10 < 12 11 0 10.27 27.93 6.21 o 13 11 0 19.38 3.10 6.21 < 0 12 0 340895.00 296899.00 12141.80 o 1 12 0 14.56 6.21 3.10 < 2 12 0 45754.00 45455.00 1520.44 o 3 12 0 0.07 3.10 3.10 < 4 12 0 204.46 173.76 6.21 o 5 12 0 9.26 6.21 3.10 < 6 12 0 6241.87 6711.67 226.51 o 7 12 0 17.96 27.93 3.10 o 8 12 0 1638.46 1802.81 52.75 o 9 12 0 38.82 27.93 3.10 o 10 12 0 6855.03 8970.61 369.25 o 11 12 0 37.96 6.21 6.21 < 12 12 0 15576.40 21348.30 1238.07 o 1 13 0 9.18 15.51 3.10 o 2 13 0 128.92 139.63 6.21 o 3 13 0 94.40 83.78 6.21 o 4 13 0 218.53 245.13 9.31 o 5 13 0 9.64 6.21 3.10 < 6 13 0 325.22 282.37 9.31 o 7 13 0 11.46 15.51 3.10 o 8 13 0 555.41 633.00 24.82 o 9 13 0 0.07 0.00 3.10 < 10 13 0 876.42 1160.50 71.37 o 11 13 0 10.15 3.10 3.10 < 12 13 0 537.03 633.00 46.54 o 0 14 0 16463.90 16982.40 698.16 o 1 14 0 1.39 3.10 3.10 < 2 14 0 25873.50 24814.20 719.88 o 3 14 0 8.78 18.62 3.10 o 4 14 0 57.63 102.40 6.21 o 5 14 0 23.26 24.82 3.10 o 6 14 0 3853.12 4294.48 127.22 o 7 14 0 26.83 55.85 6.21 o 8 14 0 1491.31 1458.38 49.65 o 10 14 0 5889.43 6919.57 288.57 o 11 14 0 28.51 46.54 6.21 o 12 14 0 248.07 294.78 18.62 o 1 15 0 12.72 18.62 111.71 < 2 15 0 5694.45 6010.40 176.87 o 3 15 0 21.48 6.21 3.10 < 4 15 0 31.34 43.44 3.10 o 6 15 0 3.04 12.41 3.10 o 7 15 0 28.18 9.31 3.10 o 8 15 0 160.99 161.35 9.31 o 9 15 0 10.39 0.00 3.10 < 10 15 0 42.45 68.26 6.21 o 11 15 0 1.05 9.31 6.21 < 12 15 0 8.85 15.51 6.21 < 0 16 0 47363.10 49054.50 2007.61 o 1 16 0 0.09 3.10 3.10 < 2 16 0 2311.34 2010.71 65.16 o 3 16 0 17.18 6.21 3.10 < 4 16 0 3435.61 4086.58 121.01 o 5 16 0 1.56 6.21 3.10 < 6 16 0 51346.00 58471.90 1694.21 o 7 16 0 3.46 15.51 3.10 o 8 16 0 3895.71 4766.12 148.94 o 9 16 0 20.13 15.51 3.10 o 10 16 0 227.16 220.31 12.41 o 11 16 0 1.30 15.51 6.21 < 12 16 0 1645.90 1964.16 86.88 o 1 17 0 4.45 9.31 3.10 o 2 17 0 1485.00 1647.66 55.85 o 3 17 0 2.41 0.00 3.10 < 4 17 0 32.65 34.13 3.10 o 5 17 0 6.57 9.31 3.10 o 6 17 0 317.80 294.78 12.41 o 7 17 0 0.70 3.10 3.10 < 8 17 0 207.35 223.41 9.31 o 9 17 0 18.50 12.41 3.10 o 10 17 0 415.27 468.55 18.62 o 11 17 0 9.37 6.21 6.21 < 12 17 0 77.29 114.81 9.31 o 0 18 0 365.33 431.31 31.03 o 1 18 0 25.83 3.10 3.10 < 2 18 0 3094.80 3590.11 121.01 o 4 18 0 5885.92 6609.27 192.38 o 5 18 0 14.92 21.72 3.10 o 6 18 0 3570.23 4213.80 133.43 o 7 18 0 25.58 21.72 3.10 o 8 18 0 991.51 1117.06 37.24 o 9 18 0 10.97 18.62 3.10 o 10 18 0 1577.31 1483.21 58.96 o 11 18 0 3.77 3.10 6.21 < 12 18 0 0.26 3.10 6.21 < 1 19 0 32.78 31.03 3.10 o 2 19 0 411.62 462.34 18.62 o 3 19 0 14.86 18.62 3.10 o 4 19 0 189.15 214.10 9.31 o 5 19 0 31.67 24.82 3.10 o 6 19 0 32.58 31.03 3.10 o 7 19 0 2.41 -3.10 3.10 < 8 19 0 1136.69 1380.81 46.54 o 9 19 0 2.59 3.10 3.10 < 10 19 0 10.47 12.41 3.10 o 11 19 0 5.56 6.21 6.21 < 12 19 0 175.20 220.31 15.51 o 0 20 0 39569.90 44418.70 1821.43 o 1 20 0 2.94 3.10 3.10 < 2 20 0 2044.17 2330.31 80.68 o 3 20 0 1.82 6.21 3.10 < 4 20 0 179.66 139.63 6.21 o 5 20 0 19.68 21.72 3.10 o 6 20 0 6487.84 7869.07 229.62 o 7 20 0 9.95 0.00 3.10 < 8 20 0 2231.00 2876.43 108.60 o 9 20 0 18.70 21.72 3.10 o 10 20 0 501.36 648.52 31.03 o 11 20 0 11.27 3.10 6.21 < 1 21 0 6.19 6.21 3.10 < 2 21 0 359.37 384.77 15.51 o 3 21 0 0.19 9.31 3.10 o 4 21 0 3651.44 4583.05 145.84 o 5 21 0 3.40 0.00 3.10 < 6 21 0 9.87 12.41 3.10 o 7 21 0 5.29 3.10 3.10 < 8 21 0 284.75 304.09 12.41 o 9 21 0 3.40 3.10 18.62 < 10 21 0 30.23 15.51 6.21 < 11 21 0 0.38 9.31 6.21 < 0 22 0 1676.65 1933.13 83.78 o 1 22 0 2.19 3.10 3.10 < 2 22 0 1798.06 2004.50 62.06 o 3 22 0 0.01 6.21 3.10 < 4 22 0 4938.99 6072.46 204.79 o 5 22 0 1.92 9.31 3.10 o 6 22 0 31.48 43.44 6.21 o 8 22 0 360.58 328.91 12.41 o 9 22 0 16.02 18.62 3.10 o 10 22 0 1544.51 2097.59 127.22 o 1 23 0 5.41 18.62 3.10 o 2 23 0 174.62 161.35 9.31 o 3 23 0 12.53 15.51 3.10 o 4 23 0 1579.17 1793.50 65.16 o 5 23 0 0.06 0.00 3.10 < 6 23 0 72.49 86.88 6.21 o 7 23 0 26.47 6.21 3.10 < 8 23 0 200.26 220.31 9.31 o 9 23 0 0.21 3.10 6.21 < 0 24 0 6715.14 8322.10 344.43 o 1 24 0 18.69 6.21 3.10 < 2 24 0 4015.05 4849.90 204.79 o 3 24 0 1.07 6.21 3.10 < 4 24 0 7.23 12.41 3.10 o 5 24 0 6.04 6.21 3.10 < 6 24 0 4907.17 5821.12 170.66 o 8 24 0 782.09 794.35 37.24 o 1 25 0 3.55 9.31 3.10 o 2 25 0 457.99 406.49 18.62 o 3 25 0 4.83 12.41 3.10 o 4 25 0 215.26 161.35 9.31 o 5 25 0 2.41 0.00 3.10 < 6 25 0 121.96 102.40 6.21 o 7 25 0 1.27 3.10 6.21 < 0 26 0 122.60 99.29 9.31 o 1 26 0 1.23 -3.10 3.10 < 2 26 0 3108.26 3422.55 108.60 o 3 26 0 1.15 3.10 3.10 < 4 26 0 104.73 93.09 6.21 o 5 26 0 1.25 3.10 3.10 < 6 26 0 3387.48 4921.27 235.82 o 7 26 0 21.28 9.31 6.21 < 1 27 0 6.07 9.31 3.10 o 2 27 0 2558.23 3158.80 108.60 o 3 27 0 0.93 3.10 6.21 < 4 27 0 136.78 121.01 9.31 o 5 27 0 2.21 -3.10 6.21 < 6 27 0 129.73 155.15 12.41 o 7 27 0 1.39 3.10 6.21 < 1 28 0 0.09 0.00 6.21 < 2 28 0 130.11 65.16 12.41 o 3 28 0 1.18 0.00 6.21 < 4 28 0 1842.20 2020.02 124.12 o 5 28 0 1.27 3.10 6.21 < 6 28 0 3925.08 5473.59 322.71 o -8 1 1 74331.70 87810.20 7211.24 o -7 1 1 744.90 775.74 31.03 o -6 1 1 213.79 245.13 9.31 o -5 1 1 1995.33 1756.27 71.37 o -4 1 1 42202.20 34768.50 1424.25 o 0 1 1 110.91 89.99 3.10 o 1 1 1 31972.10 25732.70 747.81 o 4 1 1 42158.60 34911.20 1011.56 o 5 1 1 1870.56 1787.30 52.75 o 6 1 1 256.86 269.96 9.31 o 7 1 1 727.43 726.09 21.72 o 8 1 1 74454.10 77502.20 2240.33 o 9 1 1 4465.08 4992.64 183.07 o 10 1 1 821.42 850.21 34.13 o -8 2 1 362.59 372.35 21.72 o -7 2 1 968.51 1048.80 43.44 o -6 2 1 45.40 46.54 3.10 o -5 2 1 517.89 471.65 18.62 o -4 2 1 133.29 105.50 6.21 o -3 2 1 21.23 -24.82 3.10 < -1 2 1 360.98 347.53 12.41 o 0 2 1 97.61 74.47 3.10 o 1 2 1 371.79 397.18 12.41 o 2 2 1 392.36 313.40 9.31 o 3 2 1 23.35 -43.44 3.10 < 4 2 1 109.08 89.99 3.10 o 5 2 1 506.42 468.55 15.51 o 6 2 1 38.39 40.34 3.10 o 7 2 1 974.25 1020.87 31.03 o 8 2 1 398.17 394.07 12.41 o 9 2 1 21.52 27.93 3.10 o 10 2 1 109.94 130.32 6.21 o 11 2 1 17.14 21.72 6.21 o -9 3 1 29.75 31.03 3.10 o -8 3 1 2370.73 2538.21 105.50 o -7 3 1 10609.20 10571.70 434.41 o -6 3 1 2436.41 2060.36 86.88 o -4 3 1 650.10 899.85 37.24 o -3 3 1 7261.98 6156.24 176.87 o 1 3 1 11254.10 9308.83 269.96 o 2 3 1 46104.60 36046.90 1048.80 o 3 3 1 7368.35 6984.73 201.69 o 6 3 1 2247.46 2184.47 65.16 o 7 3 1 10528.10 10562.40 307.19 o 8 3 1 2271.14 2296.18 68.26 o 9 3 1 36.07 27.93 6.21 o 10 3 1 3886.08 4440.31 183.07 o 11 3 1 460.25 338.22 31.03 o -10 4 1 45.39 43.44 3.10 o -9 4 1 65.68 55.85 6.21 o -8 4 1 552.71 546.12 24.82 o -7 4 1 88.38 86.88 6.21 o -6 4 1 958.79 961.91 40.34 o -5 4 1 600.95 490.27 21.72 o -4 4 1 175.94 173.76 6.21 o -3 4 1 1772.17 1889.69 55.85 o -2 4 1 20.88 21.72 3.10 o 0 4 1 369.19 344.43 12.41 o 2 4 1 22.91 24.82 3.10 o 3 4 1 1769.85 2088.28 62.06 o 4 4 1 180.87 183.07 6.21 o 5 4 1 655.74 521.29 15.51 o 6 4 1 971.61 1005.35 31.03 o 7 4 1 82.61 80.68 3.10 o 8 4 1 507.74 484.06 18.62 o 9 4 1 53.79 58.96 6.21 o 10 4 1 53.62 49.65 6.21 o 11 4 1 35.36 34.13 9.31 o 12 4 1 122.93 117.91 12.41 o -11 5 1 119.88 158.25 15.51 o -10 5 1 8251.27 9377.10 384.77 o -9 5 1 1220.22 1104.65 52.75 o -8 5 1 115.55 142.74 9.31 o -7 5 1 7012.66 6658.92 316.50 o -6 5 1 4287.51 3900.40 161.35 o -5 5 1 13398.80 11722.90 338.22 o -4 5 1 14618.80 13736.70 397.18 o -3 5 1 19018.30 17401.30 505.78 o -2 5 1 147104.00 113856.00 3295.33 o -1 5 1 803.19 670.24 21.72 o 0 5 1 0.78 12.41 3.10 o 1 5 1 788.15 698.16 24.82 o 2 5 1 147451.00 122560.00 3546.67 o 3 5 1 18811.30 18434.60 533.71 o 4 5 1 14623.70 13777.10 400.28 o 5 5 1 13436.60 12172.90 353.74 o 6 5 1 4098.37 3956.25 114.81 o 7 5 1 6894.35 6820.27 198.59 o 8 5 1 137.08 145.84 6.21 o 9 5 1 1157.55 1123.27 68.26 o 10 5 1 8257.77 8840.29 515.09 o 12 5 1 737.48 726.09 34.13 o 13 5 1 28.43 71.37 9.31 o -12 6 1 1.30 -3.10 6.21 < -11 6 1 68.62 68.26 6.21 o -10 6 1 620.68 726.09 37.24 o -9 6 1 27.60 24.82 3.10 o -8 6 1 46.77 55.85 6.21 o -7 6 1 33.81 31.03 3.10 o -6 6 1 35.50 31.03 3.10 o -5 6 1 38.08 27.93 3.10 o -4 6 1 1499.61 1287.72 37.24 o -3 6 1 120.18 142.74 6.21 o -2 6 1 1149.34 1086.03 31.03 o -1 6 1 124.64 127.22 6.21 o 0 6 1 812.11 676.44 21.72 o 1 6 1 128.15 133.43 6.21 o 2 6 1 1173.92 1123.27 34.13 o 3 6 1 129.06 136.53 6.21 o 4 6 1 1548.75 1359.09 40.34 o 5 6 1 34.99 24.82 3.10 o 6 6 1 43.05 37.24 3.10 o 7 6 1 32.34 37.24 3.10 o 8 6 1 38.82 49.65 3.10 o 9 6 1 30.38 31.03 6.21 o 10 6 1 586.77 664.03 31.03 o 11 6 1 74.53 74.47 9.31 o 12 6 1 1.15 3.10 3.10 < -12 7 1 892.70 915.37 46.54 o -11 7 1 758.19 893.65 40.34 o -10 7 1 6241.72 7152.29 294.78 o -9 7 1 2268.86 2525.80 105.50 o -8 7 1 2526.58 2243.43 93.09 o -7 7 1 3633.36 3388.42 139.63 o -6 7 1 58.80 71.37 3.10 o -5 7 1 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4 1 15 254.47 226.51 12.41 o 5 1 15 42.06 40.34 6.21 o 6 1 15 5.92 15.51 6.21 < -8 2 15 22.40 9.31 6.21 < -7 2 15 71.80 71.37 24.82 < -6 2 15 369.46 356.84 15.51 o -5 2 15 12.88 9.31 3.10 o -4 2 15 76.73 65.16 6.21 o -3 2 15 77.34 71.37 6.21 o -2 2 15 7.97 15.51 3.10 o -1 2 15 86.24 74.47 12.41 o 0 2 15 745.54 828.49 40.34 o 1 2 15 94.38 77.57 6.21 o 2 2 15 8.80 18.62 3.10 o 3 2 15 74.93 83.78 6.21 o 4 2 15 71.59 55.85 6.21 o 5 2 15 15.04 18.62 3.10 o 6 2 15 350.99 366.15 21.72 o -8 3 15 155.14 58.96 9.31 o -7 3 15 68.60 55.85 6.21 o -6 3 15 29.46 49.65 6.21 o -5 3 15 504.69 406.49 15.51 o -4 3 15 3.08 18.62 3.10 o -3 3 15 2184.64 2466.84 86.88 o -2 3 15 6.23 21.72 6.21 o -1 3 15 78.92 93.09 6.21 o 0 3 15 6.07 0.00 3.10 < 1 3 15 71.56 96.19 6.21 o 3 3 15 2063.43 2594.06 89.99 o 4 3 15 3.21 21.72 6.21 o 5 3 15 485.62 471.65 18.62 o 6 3 15 28.99 62.06 9.31 o -8 4 15 7.64 3.10 6.21 < -7 4 15 6.77 -3.10 15.51 < -6 4 15 1.35 3.10 3.10 < -5 4 15 3.60 -6.21 71.37 < -4 4 15 2.78 0.00 142.74 < -3 4 15 0.91 -9.31 9.31 < -2 4 15 29.42 27.93 3.10 o -1 4 15 13.47 12.41 9.31 < 0 4 15 15.86 21.72 3.10 o 1 4 15 14.13 9.31 3.10 o 2 4 15 33.49 27.93 3.10 o 3 4 15 0.78 0.00 3.10 < 4 4 15 3.39 12.41 3.10 o 5 4 15 4.32 9.31 3.10 o 6 4 15 1.64 -3.10 6.21 < -7 5 15 707.04 570.94 21.72 o -6 5 15 26.97 65.16 6.21 o -5 5 15 1532.00 1579.40 55.85 o -4 5 15 889.95 1247.38 46.54 o -3 5 15 1935.13 2429.61 83.78 o -2 5 15 28.73 27.93 3.10 o -1 5 15 1022.89 1234.97 40.34 o 0 5 15 2.50 6.21 3.10 < 1 5 15 1025.36 1107.75 34.13 o 2 5 15 23.70 24.82 6.21 o 3 5 15 1933.90 2482.36 80.68 o 5 5 15 1472.35 1511.13 68.26 o 6 5 15 32.36 40.34 12.41 o -8 6 15 0.05 0.00 6.21 < -7 6 15 61.46 55.85 6.21 o -6 6 15 6.23 9.31 3.10 o -5 6 15 19.60 21.72 31.03 < -4 6 15 3.35 -3.10 18.62 < -3 6 15 20.18 12.41 21.72 < -2 6 15 0.76 -3.10 3.10 < -1 6 15 2.98 3.10 6.21 < 0 6 15 41.04 49.65 6.21 o 1 6 15 2.62 3.10 3.10 < 2 6 15 0.83 0.00 3.10 < 3 6 15 16.82 3.10 3.10 < 4 6 15 2.77 0.00 3.10 < 5 6 15 17.46 18.62 6.21 o -8 7 15 13.45 9.31 6.21 < -7 7 15 30.98 24.82 3.10 o -6 7 15 58.32 21.72 6.21 o -5 7 15 212.96 170.66 9.31 o -4 7 15 1421.93 1666.28 52.75 o -3 7 15 789.00 772.63 31.03 o -2 7 15 60.96 83.78 6.21 o -1 7 15 702.61 713.68 24.82 o 0 7 15 0.03 3.10 3.10 < 1 7 15 740.48 769.53 24.82 o 2 7 15 73.79 86.88 6.21 o 3 7 15 803.42 915.37 34.13 o 4 7 15 1417.33 1393.22 65.16 o 5 7 15 184.58 161.35 18.62 o -8 8 15 33.61 34.13 6.21 o -7 8 15 20.86 21.72 6.21 o -6 8 15 100.06 99.29 6.21 o -5 8 15 0.74 3.10 3.10 < -4 8 15 69.48 86.88 6.21 o -3 8 15 5.42 9.31 3.10 o -2 8 15 18.53 15.51 3.10 o -1 8 15 1.80 0.00 3.10 < 0 8 15 0.31 3.10 3.10 < 1 8 15 2.02 3.10 3.10 < 2 8 15 16.45 9.31 3.10 o 3 8 15 5.13 0.00 3.10 < 4 8 15 64.55 89.99 9.31 o -7 9 15 22.01 24.82 9.31 < -6 9 15 12.83 3.10 3.10 < -5 9 15 117.23 117.91 6.21 o -4 9 15 242.80 242.03 12.41 o -3 9 15 1541.79 1765.58 52.75 o -2 9 15 12.51 21.72 3.10 o -1 9 15 103.37 102.40 6.21 o 0 9 15 0.59 0.00 3.10 < 1 9 15 103.00 105.50 6.21 o 2 9 15 10.44 15.51 3.10 o 3 9 15 1466.01 1827.63 80.68 o 4 9 15 235.72 207.90 21.72 o -7 10 15 6.41 -3.10 55.85 < -6 10 15 68.66 49.65 6.21 o -5 10 15 1.50 0.00 6.21 < -4 10 15 17.11 9.31 3.10 o -3 10 15 2.21 6.21 3.10 < -2 10 15 71.64 77.57 6.21 o -1 10 15 18.93 15.51 3.10 o 0 10 15 244.93 242.03 12.41 o 1 10 15 16.22 12.41 3.10 o 2 10 15 75.86 96.19 9.31 o 3 10 15 2.54 3.10 6.21 < -6 11 15 47.53 34.13 6.21 o -5 11 15 1071.54 980.53 37.24 o -4 11 15 7.84 12.41 6.21 < -3 11 15 643.00 676.44 27.93 o -2 11 15 295.09 242.03 12.41 o -1 11 15 947.87 989.84 52.75 o 0 11 15 1.22 12.41 6.21 < 1 11 15 976.41 1129.47 52.75 o 2 11 15 311.86 192.38 310.29 < -6 12 15 3.60 6.21 6.21 < -5 12 15 155.22 145.84 12.41 o -4 12 15 38.04 40.34 6.21 o -3 12 15 13.90 18.62 6.21 o -2 12 15 60.18 62.06 9.31 o -1 12 15 118.66 105.50 9.31 o 0 12 15 35.68 37.24 9.31 o 1 12 15 126.79 127.22 15.51 o -5 13 15 403.95 335.12 18.62 o -4 13 15 142.76 124.12 9.31 o -3 13 15 1376.41 1287.72 68.26 o -2 13 15 474.53 446.82 34.13 o -1 13 15 573.58 561.63 40.34 o -5 14 15 43.41 40.34 12.41 o -4 14 15 145.48 176.87 18.62 o -3 14 15 0.69 -3.10 6.21 < -2 14 15 18.24 27.93 15.51 < -7 0 16 872.01 949.50 46.54 o -6 0 16 1832.72 1591.81 71.37 o -5 0 16 110.75 148.94 12.41 o -4 0 16 2230.48 2522.69 108.60 o -3 0 16 948.07 899.85 43.44 o -2 0 16 142.52 167.56 12.41 o -1 0 16 3375.12 4462.03 186.18 o 0 0 16 3959.21 5697.01 235.82 o 1 0 16 3326.30 4542.71 189.28 o 2 0 16 132.00 117.91 12.41 o 3 0 16 957.59 819.18 55.85 o -7 1 16 263.53 257.54 12.41 o -6 1 16 1.24 3.10 18.62 < -5 1 16 733.02 729.19 24.82 o -4 1 16 139.12 161.35 9.31 o -3 1 16 233.00 251.34 12.41 o -2 1 16 70.73 77.57 6.21 o -1 1 16 351.53 375.46 15.51 o 0 1 16 24.20 24.82 6.21 o 1 1 16 372.94 412.69 15.51 o 2 1 16 75.16 62.06 6.21 o 3 1 16 238.33 269.96 18.62 o -7 2 16 23.42 6.21 260.65 < -6 2 16 52.77 40.34 6.21 o -5 2 16 284.05 344.43 15.51 o -4 2 16 11.55 15.51 3.10 o -3 2 16 369.29 338.22 24.82 o -2 2 16 55.01 62.06 6.21 o -1 2 16 1264.44 1477.00 46.54 o 0 2 16 19.53 46.54 6.21 o 1 2 16 1252.58 1473.90 46.54 o 2 2 16 64.82 49.65 6.21 o 3 2 16 348.90 285.47 21.72 o -7 3 16 585.03 471.65 21.72 o -6 3 16 43.93 43.44 18.62 < -5 3 16 317.95 297.88 12.41 o -4 3 16 151.97 152.04 9.31 o -3 3 16 285.59 291.68 37.24 o -2 3 16 290.67 316.50 12.41 o -1 3 16 115.58 114.81 6.21 o 0 3 16 0.19 3.10 9.31 < 1 3 16 105.44 111.71 6.21 o 2 3 16 300.34 387.87 21.72 o 3 3 16 287.21 282.37 21.72 o -7 4 16 969.52 806.77 40.34 o -6 4 16 1950.20 1954.86 65.16 o -5 4 16 1210.11 1380.81 43.44 o -4 4 16 491.29 524.40 18.62 o -3 4 16 579.13 636.10 37.24 o -2 4 16 1326.56 1629.05 49.65 o -1 4 16 38.14 58.96 6.21 o 0 4 16 486.31 431.31 15.51 o 1 4 16 31.38 43.44 6.21 o 2 4 16 1336.35 1774.88 77.57 o 3 4 16 553.97 269.96 592.66 < -7 5 16 318.87 242.03 27.93 o -6 5 16 61.99 65.16 24.82 < -5 5 16 310.44 319.60 12.41 o -4 5 16 29.07 27.93 6.21 o -3 5 16 373.90 390.97 15.51 o -2 5 16 31.27 34.13 37.24 < -1 5 16 369.28 387.87 15.51 o 0 5 16 3.99 3.10 3.10 < 1 5 16 351.66 273.06 18.62 o 2 5 16 36.41 55.85 9.31 o -7 6 16 1255.39 896.75 65.16 o -6 6 16 22.41 49.65 6.21 o -5 6 16 284.40 304.09 15.51 o -4 6 16 129.88 133.43 9.31 o -3 6 16 456.76 490.27 18.62 o -2 6 16 123.20 124.12 6.21 o 0 6 16 85.29 111.71 9.31 o 2 6 16 118.56 93.09 9.31 o -6 7 16 18.43 24.82 6.21 o -5 7 16 276.33 276.16 15.51 o -4 7 16 5.06 -3.10 80.68 < -3 7 16 685.54 763.32 31.03 o -2 7 16 21.14 18.62 6.21 o -1 7 16 99.73 117.91 9.31 o 0 7 16 0.20 3.10 6.21 < 1 7 16 104.81 105.50 9.31 o -6 8 16 519.08 434.41 24.82 o -5 8 16 373.15 400.28 21.72 o -4 8 16 768.69 760.22 37.24 o -3 8 16 27.63 46.54 6.21 o -2 8 16 776.84 726.09 31.03 o -1 8 16 97.07 93.09 9.31 o 0 8 16 1420.86 1585.60 99.29 o -6 9 16 3.03 0.00 6.21 < -5 9 16 565.19 530.60 27.93 o -4 9 16 30.57 27.93 6.21 o -3 9 16 127.87 77.57 9.31 o -2 9 16 192.74 207.90 34.13 o -1 9 16 130.93 124.12 15.51 o -5 10 16 59.98 83.78 12.41 o -4 10 16 473.13 471.65 37.24 o -3 10 16 1386.35 1433.56 89.99 o -2 10 16 73.87 89.99 15.51 o -5 11 16 211.74 161.35 21.72 o -4 11 16 0.27 9.31 12.41 < -4 1 17 266.19 49.65 24.82 < -3 1 17 31.38 24.82 15.51 < -6 2 17 134.16 15.51 21.72 < -5 2 17 32.99 27.93 21.72 < -4 2 17 170.93 43.44 24.82 < -3 2 17 32.14 21.72 15.51 < -6 3 17 4.01 9.31 15.51 < -5 3 17 37.96 6.21 15.51 < -4 3 17 32.99 9.31 15.51 < 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 ? ? ? ? ? ? ? ? ?