#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 25/10/2015' # 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 ? _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 'Spektor, Kristina' _publ_contact_author_address ; ESRF, The European Synchrotron Radiation Facility F-38000 Grenoble France ; _publ_contact_author_email 'kristina.spektor@gmail.com' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal ? _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Na-Ni-H phase formation at high pressures and high temperatures: hydrido complexes [NiH5]3- vs the perovskite NaNiH3 ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Spektor, Kristina' ; ESRF, The European Synchrotron Radiation Facility F-38000 Grenoble France ; 'Crichton, Wilson A.' ; ESRF, The European Synchrotron Radiation Facility F-38000 Grenoble France ; 'Filippov, Stanislav' ; Theoretical Physics Division Department of Physics, Chemistry and Biology (IFM) Link\"oping University SE-581 83, Link\"oping, Sweden ; 'Klarbring, Johan' ; Theoretical Physics Division Department of Physics, Chemistry and Biology (IFM) Link\"oping University SE-581 83, Link\"oping, Sweden ; 'Simak, Sergei I.' ; Theoretical Physics Division Department of Physics, Chemistry and Biology (IFM) Link\"oping University SE-581 83, Link\"oping, Sweden ; 'Fischer, Andreas' ; Department of Physics Augsburg University D-86135 Augsburg Germany ; 'H\"aussermann, Ulrich' ; Department of Materials and Environmental Chemistry Arrhenius Laboratory Stockholm University S-106 91 Stockholm Sweden ; #======================================================================= # 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 'H5 Na3 Ni1' _chemical_formula_weight 132.7 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_Int_Tables_number 62 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.4131(9) _cell_length_b 7.3711(6) _cell_length_c 5.4291(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 416.71(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 2.1152 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 112 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 1.019 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? 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 ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type 'synchrotron' _diffrn_radiation_wavelength 0.41127 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type 'Mar555 flat-panel detector at ID15B, ESRF' _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2846 _pd_meas_2theta_range_min 1.803 _pd_meas_2theta_range_max 34.994 _pd_meas_2theta_range_inc 0.012 _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_background_function 'Manual background combined with 6 Chebyshev polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1129 _pd_proc_ls_prof_wR_factor 0.1569 _pd_proc_ls_prof_wR_expected 0.0320 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_gt 0.0667 _refine_ls_R_factor_all 0.0594 _refine_ls_wR_factor_all 0.0668 _refine_ls_goodness_of_fit_all 4.90 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_parameters 31 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0481 _refine_ls_shift/su_mean 0.0053 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 1.803 _pd_proc_2theta_range_max 22.779 _pd_proc_2theta_range_inc 0.012 _pd_proc_wavelength ? _pd_block_diffractogram_id ? loop_ _pd_proc_info_excluded_regions 'from 4 to 4.440' 'from 5 to 5.229' 'from 9.864 to 10.180' 'from 22.781 to 35.029' _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0096 0.0078 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ni 0.2309 0.4093 '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 Na1 Na 0.1528(12) 0.0151(13) 0.8209(18) Uiso 0.025(3) 8 1 d . . . Na2 Na 0.0731(13) 0.25 0.372(3) Uiso 0.025(3) 4 1 d . . . Ni1 Ni 0.8812(7) 0.25 0.7557(14) Uiso 0.0191(17) 4 1 d . . . H1 H -0.0076 0.25 -0.0381 Uiso 0.038 4 1 d . . . H2 H 0.8251 0.25 0.5118 Uiso 0.038 4 1 d . . . H3 H 0.0947 -0.0447 0.2632 Uiso 0.038 8 1 d . . . H4 H 0.7512 0.25 -0.0607 Uiso 0.038 4 1 d . . . #======================================================================= # 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 Na1 Na1 . 2_554 3.393(15) ? Na1 Na1 . 2_555 3.393(15) ? Na1 Na1 . 5_557 3.736(16) ? Na1 Na1 . 7_545 3.908(13) ? Na1 Na1 . 7_555 3.464(13) ? Na1 Na2 . . 3.102(16) ? Na1 Na2 . 1_556 3.556(17) ? Na1 Na2 . 2_555 3.470(16) ? Na1 Na2 . 3_546 3.233(15) ? Na1 Ni1 . 3_647 3.037(11) ? Na1 Ni1 . 4_456 2.971(12) ? Na1 H4 . 4_455 2.459 ? Na2 Ni1 . 1_455 2.886(16) ? Na2 H1 . . 2.381 ? Na2 H3 . . 2.263 ? Na2 H3 . 7_555 2.263 ? Na2 H4 . 4_455 2.118 ? Ni1 H1 . 1_656 1.611 ? Ni1 H2 . . 1.447 ? Ni1 H3 . 3_656 1.5374 ? Ni1 H3 . 5_656 1.5374 ? Ni1 H4 . 1_556 1.681 ? 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 Na1 Na1 Na1 2_554 . 2_555 106.3(4) ? Na1 Na1 Na1 2_554 . 5_557 157.0(4) ? Na1 Na1 Na1 2_554 . 7_545 86.2(3) ? Na1 Na1 Na1 2_554 . 7_555 93.8(3) ? Na1 Na1 Na2 2_554 . . 64.4(4) ? Na1 Na1 Na2 2_554 . 1_556 147.6(4) ? Na1 Na1 Na2 2_554 . 2_555 62.4(4) ? Na1 Na1 Na2 2_554 . 3_546 97.8(4) ? Na1 Na1 Ni1 2_554 . 3_647 129.3(4) ? Na1 Na1 Ni1 2_554 . 4_456 56.5(3) ? Na1 Na1 H4 2_554 . 4_455 48.5 ? Na1 Na1 Na1 2_555 . 5_557 95.0(3) ? Na1 Na1 Na1 2_555 . 7_545 86.2(3) ? Na1 Na1 Na1 2_555 . 7_555 93.8(3) ? Na1 Na1 Na2 2_555 . . 145.5(4) ? Na1 Na1 Na2 2_555 . 1_556 59.9(3) ? Na1 Na1 Na2 2_555 . 2_555 53.7(3) ? Na1 Na1 Na2 2_555 . 3_546 130.8(4) ? Na1 Na1 Ni1 2_555 . 3_647 54.7(3) ? Na1 Na1 Ni1 2_555 . 4_456 70.9(3) ? Na1 Na1 H4 2_555 . 4_455 104.9 ? Na1 Na1 Na1 5_557 . 7_545 86.6(3) ? Na1 Na1 Na1 5_557 . 7_555 93.4(3) ? Na1 Na1 Na2 5_557 . . 102.4(4) ? Na1 Na1 Na2 5_557 . 1_556 52.6(3) ? Na1 Na1 Na2 5_557 . 2_555 128.7(4) ? Na1 Na1 Na2 5_557 . 3_546 60.9(4) ? Na1 Na1 Ni1 5_557 . 3_647 57.9(3) ? Na1 Na1 Ni1 5_557 . 4_456 142.1(4) ? Na1 Na1 H4 5_557 . 4_455 134.1 ? Na1 Na1 Na1 7_545 . 7_555 180.0(5) ? Na1 Na1 Na2 7_545 . . 123.9(4) ? Na1 Na1 Na2 7_545 . 1_556 119.1(3) ? Na1 Na1 Na2 7_545 . 2_555 55.7(3) ? Na1 Na1 Na2 7_545 . 3_546 52.8(3) ? Na1 Na1 Ni1 7_545 . 3_647 50.0(2) ? Na1 Na1 Ni1 7_545 . 4_456 125.7(4) ? Na1 Na1 H4 7_545 . 4_455 134.8 ? Na1 Na1 Na2 7_555 . . 56.1(3) ? Na1 Na1 Na2 7_555 . 1_556 60.9(3) ? Na1 Na1 Na2 7_555 . 2_555 124.3(4) ? Na1 Na1 Na2 7_555 . 3_546 127.2(4) ? Na1 Na1 Ni1 7_555 . 3_647 130.0(4) ? Na1 Na1 Ni1 7_555 . 4_456 54.3(3) ? Na1 Na1 H4 7_555 . 4_455 45.2 ? Na2 Na1 Na2 . . 1_556 109.1(4) ? Na2 Na1 Na2 . . 2_555 126.7(5) ? Na2 Na1 Na2 . . 3_546 83.6(4) ? Na2 Na1 Ni1 . . 3_647 157.3(5) ? Na2 Na1 Ni1 . . 4_456 77.2(3) ? Na2 Na1 H4 . . 4_455 42.9 ? Na2 Na1 Na2 1_556 . 2_555 113.5(4) ? Na2 Na1 Na2 1_556 . 3_546 113.4(5) ? Na2 Na1 Ni1 1_556 . 3_647 69.5(3) ? Na2 Na1 Ni1 1_556 . 4_456 91.2(3) ? Na2 Na1 H4 1_556 . 4_455 103.8 ? Na2 Na1 Na2 2_555 . 3_546 106.5(3) ? Na2 Na1 Ni1 2_555 . 3_647 70.9(3) ? Na2 Na1 Ni1 2_555 . 4_456 71.4(3) ? Na2 Na1 H4 2_555 . 4_455 95.7 ? Na2 Na1 Ni1 3_546 . 3_647 76.8(4) ? Na2 Na1 Ni1 3_546 . 4_456 152.8(5) ? Na2 Na1 H4 3_546 . 4_455 122.9 ? Ni1 Na1 Ni1 3_647 . 4_456 125.0(4) ? Ni1 Na1 H4 3_647 . 4_455 159.5 ? Ni1 Na1 H4 4_456 . 4_455 34.5 ? Na1 Na2 Na1 1_554 . . 109.1(3) ? Na1 Na2 Na1 1_554 . 2_554 57.7(3) ? Na1 Na2 Na1 1_554 . 3_556 101.0(5) ? Na1 Na2 Na1 1_554 . 5_556 66.6(3) ? Na1 Na2 Na1 1_554 . 7_554 58.3(3) ? Na1 Na2 Na1 1_554 . 7_555 150.5(5) ? Na1 Na2 Na1 1_554 . 8_554 90.9(4) ? Na1 Na2 Ni1 1_554 . 1_455 140.2(4) ? Na1 Na2 H1 1_554 . . 45.2 ? Na1 Na2 H3 1_554 . . 44.7 ? Na1 Na2 H3 1_554 . 7_555 103.0 ? Na1 Na2 H4 1_554 . 4_455 101.7 ? Na1 Na2 Na1 . . 2_554 61.9(3) ? Na1 Na2 Na1 . . 3_556 141.9(6) ? Na1 Na2 Na1 . . 5_556 96.4(3) ? Na1 Na2 Na1 . . 7_554 150.5(5) ? Na1 Na2 Na1 . . 7_555 67.9(4) ? Na1 Na2 Na1 . . 8_554 99.0(5) ? Na1 Na2 Ni1 . . 1_455 67.6(4) ? Na1 Na2 H1 . . . 146.0 ? Na1 Na2 H3 . . . 69.1 ? Na1 Na2 H3 . . 7_555 135.6 ? Na1 Na2 H4 . . 4_455 52.1 ? Na1 Na2 Na1 2_554 . 3_556 155.9(6) ? Na1 Na2 Na1 2_554 . 5_556 103.4(3) ? Na1 Na2 Na1 2_554 . 7_554 90.9(4) ? Na1 Na2 Na1 2_554 . 7_555 99.0(5) ? Na1 Na2 Na1 2_554 . 8_554 68.5(3) ? Na1 Na2 Ni1 2_554 . 1_455 128.9(4) ? Na1 Na2 H1 2_554 . . 102.4 ? Na1 Na2 H3 2_554 . . 50.0 ? Na1 Na2 H3 2_554 . 7_555 116.0 ? Na1 Na2 H4 2_554 . 4_455 47.1 ? Na1 Na2 Na1 3_556 . 5_556 74.4(4) ? Na1 Na2 Na1 3_556 . 7_554 66.6(3) ? Na1 Na2 Na1 3_556 . 7_555 96.4(3) ? Na1 Na2 Na1 3_556 . 8_554 103.4(3) ? Na1 Na2 Ni1 3_556 . 1_455 74.3(4) ? Na1 Na2 H1 3_556 . . 55.9 ? Na1 Na2 H3 3_556 . . 124.6 ? Na1 Na2 H3 3_556 . 7_555 53.6 ? Na1 Na2 H4 3_556 . 4_455 142.5 ? Na1 Na2 Na1 5_556 . 7_554 101.0(5) ? Na1 Na2 Na1 5_556 . 7_555 141.9(6) ? Na1 Na2 Na1 5_556 . 8_554 155.9(6) ? Na1 Na2 Ni1 5_556 . 1_455 74.3(4) ? Na1 Na2 H1 5_556 . . 55.9 ? Na1 Na2 H3 5_556 . . 53.6 ? Na1 Na2 H3 5_556 . 7_555 124.6 ? Na1 Na2 H4 5_556 . 4_455 142.5 ? Na1 Na2 Na1 7_554 . 7_555 109.1(3) ? Na1 Na2 Na1 7_554 . 8_554 57.7(3) ? Na1 Na2 Ni1 7_554 . 1_455 140.2(4) ? Na1 Na2 H1 7_554 . . 45.2 ? Na1 Na2 H3 7_554 . . 103.0 ? Na1 Na2 H3 7_554 . 7_555 44.7 ? Na1 Na2 H4 7_554 . 4_455 101.7 ? Na1 Na2 Na1 7_555 . 8_554 61.9(3) ? Na1 Na2 Ni1 7_555 . 1_455 67.6(4) ? Na1 Na2 H1 7_555 . . 146.0 ? Na1 Na2 H3 7_555 . . 135.6 ? Na1 Na2 H3 7_555 . 7_555 69.1 ? Na1 Na2 H4 7_555 . 4_455 52.1 ? Na1 Na2 Ni1 8_554 . 1_455 128.9(4) ? Na1 Na2 H1 8_554 . . 102.4 ? Na1 Na2 H3 8_554 . . 116.0 ? Na1 Na2 H3 8_554 . 7_555 50.0 ? Na1 Na2 H4 8_554 . 4_455 47.1 ? Ni1 Na2 H1 1_455 . . 115.5 ? Ni1 Na2 H3 1_455 . . 104.9 ? Ni1 Na2 H3 1_455 . 7_555 104.9 ? Ni1 Na2 H4 1_455 . 4_455 104.9 ? H1 Na2 H3 . . . 77.9 ? H1 Na2 H3 . . 7_555 77.9 ? H1 Na2 H4 . . 4_455 139.6 ? H3 Na2 H3 . . 7_555 147.5 ? H3 Na2 H4 . . 4_455 92.3 ? H3 Na2 H4 7_555 . 4_455 92.3 ? Na1 Ni1 Na1 3_657 . 4_556 68.8(3) ? Na1 Ni1 Na1 3_657 . 5_657 80.1(3) ? Na1 Ni1 Na1 3_657 . 6_556 112.8(4) ? Na1 Ni1 Na2 3_657 . 1_655 128.8(3) ? Na1 Ni1 H1 3_657 . 1_656 63.8 ? Na1 Ni1 H2 3_657 . . 130.2 ? Na1 Ni1 H3 3_657 . 3_656 55.7 ? Na1 Ni1 H3 3_657 . 5_656 134.6 ? Na1 Ni1 H4 3_657 . 1_556 57.1 ? Na1 Ni1 Na1 4_556 . 5_657 112.8(4) ? Na1 Ni1 Na1 4_556 . 6_556 71.3(3) ? Na1 Ni1 Na2 4_556 . 1_655 117.0(4) ? Na1 Ni1 H1 4_556 . 1_656 132.3 ? Na1 Ni1 H2 4_556 . . 63.2 ? Na1 Ni1 H3 4_556 . 3_656 63.1 ? Na1 Ni1 H3 4_556 . 5_656 134.0 ? Na1 Ni1 H4 4_556 . 1_556 55.8 ? Na1 Ni1 Na1 5_657 . 6_556 68.8(3) ? Na1 Ni1 Na2 5_657 . 1_655 128.8(3) ? Na1 Ni1 H1 5_657 . 1_656 63.8 ? Na1 Ni1 H2 5_657 . . 130.2 ? Na1 Ni1 H3 5_657 . 3_656 134.6 ? Na1 Ni1 H3 5_657 . 5_656 55.7 ? Na1 Ni1 H4 5_657 . 1_556 57.1 ? Na1 Ni1 Na2 6_556 . 1_655 117.0(4) ? Na1 Ni1 H1 6_556 . 1_656 132.3 ? Na1 Ni1 H2 6_556 . . 63.2 ? Na1 Ni1 H3 6_556 . 3_656 134.0 ? Na1 Ni1 H3 6_556 . 5_656 63.1 ? Na1 Ni1 H4 6_556 . 1_556 55.8 ? Na2 Ni1 H1 1_655 . 1_656 90.2 ? Na2 Ni1 H2 1_655 . . 67.6 ? Na2 Ni1 H3 1_655 . 3_656 80.7 ? Na2 Ni1 H3 1_655 . 5_656 80.7 ? Na2 Ni1 H4 1_655 . 1_556 170.2 ? H1 Ni1 H2 1_656 . . 157.8 ? H1 Ni1 H3 1_656 . 3_656 85.9 ? H1 Ni1 H3 1_656 . 5_656 85.9 ? H1 Ni1 H4 1_656 . 1_556 99.6 ? H2 Ni1 H3 . . 3_656 90.3 ? H2 Ni1 H3 . . 5_656 90.3 ? H2 Ni1 H4 . . 1_556 102.6 ? H3 Ni1 H3 3_656 . 5_656 159.7 ? H3 Ni1 H4 3_656 . 1_556 99.9 ? H3 Ni1 H4 5_656 . 1_556 99.9 ? Na2 H1 Ni1 . . 1_454 154.7 ? Na2 H3 Ni1 . . 3_646 168.1 ? Na1 H4 Na1 4_555 . 6_555 89.6 ? Na1 H4 Na2 4_555 . 4_555 85.0 ? Na1 H4 Ni1 4_555 . 1_554 89.7 ? Na1 H4 Na2 6_555 . 4_555 85.0 ? Na1 H4 Ni1 6_555 . 1_554 89.7 ? Na2 H4 Ni1 4_555 . 1_554 172.5 ? 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. POWDER PROFILE loop_ _pd_proc_point_id _pd_proc_2theta_corrected _pd_proc_intensity_net _pd_calc_intensity_net _pd_proc_ls_weight 1 1.8025 12.06 3.86 3.47 2 1.8142 9.72 7.31 3.12 3 1.8258 13.25 10.75 3.64 4 1.8375 14.10 13.74 3.76 5 1.8492 11.33 12.22 3.37 6 1.8608 10.54 10.71 3.25 7 1.8725 7.73 9.19 2.78 8 1.8842 9.14 7.67 3.02 9 1.8958 7.45 6.15 2.73 10 1.9075 6.21 4.63 2.49 11 1.9192 6.08 3.11 2.46 12 1.9308 2.60 1.59 1.61 13 1.9425 1.77 0.92 1.33 14 1.9542 3.29 0.96 1.81 15 1.9658 3.90 1.00 1.98 16 1.9775 4.28 1.04 2.07 17 1.9892 5.49 1.08 2.34 18 2.0008 3.40 1.12 1.84 19 2.0125 3.72 1.16 1.93 20 2.0242 2.72 1.20 1.65 21 2.0358 3.50 1.23 1.87 22 2.0475 4.03 1.27 2.01 23 2.0592 4.54 1.31 2.13 24 2.0708 2.74 1.35 1.66 25 2.0825 3.10 1.38 1.76 26 2.0942 0.38 1.42 0.61 27 2.1058 3.68 1.46 1.92 28 2.1175 2.69 1.49 1.64 29 2.1292 3.32 1.53 1.82 30 2.1408 0.00 0.00 0.00 31 2.1525 1.55 1.70 1.25 32 2.1642 3.04 1.85 1.74 33 2.1758 2.42 2.00 1.55 34 2.1875 2.55 2.14 1.60 35 2.1992 4.88 2.29 2.21 36 2.2108 3.19 2.43 1.79 37 2.2225 1.34 2.58 1.16 38 2.2342 2.10 2.72 1.45 39 2.2458 1.78 2.87 1.33 40 2.2575 4.80 3.01 2.19 41 2.2692 4.12 3.16 2.03 42 2.2808 2.85 3.30 1.69 43 2.2925 5.17 3.44 2.27 44 2.3042 3.14 3.59 1.77 45 2.3158 4.04 3.73 2.01 46 2.3275 2.91 3.87 1.71 47 2.3392 4.04 4.02 2.01 48 2.3508 3.12 4.16 1.77 49 2.3625 3.26 4.30 1.81 50 2.3742 3.84 4.44 1.96 51 2.3858 3.43 4.58 1.85 52 2.3975 2.43 4.72 1.56 53 2.4092 3.92 4.86 1.98 54 2.4208 3.77 5.00 1.94 55 2.4325 2.19 5.15 1.48 56 2.4442 3.51 5.29 1.87 57 2.4558 2.16 5.42 1.47 58 2.4675 4.24 5.56 2.06 59 2.4792 6.42 5.70 2.53 60 2.4908 6.73 5.84 2.59 61 2.5025 4.26 5.98 2.06 62 2.5142 5.51 6.12 2.35 63 2.5258 5.01 6.26 2.24 64 2.5375 6.79 6.39 2.61 65 2.5492 6.38 6.53 2.53 66 2.5608 5.74 6.67 2.40 67 2.5725 7.21 6.84 2.69 68 2.5842 6.95 7.02 2.64 69 2.5958 6.74 7.19 2.60 70 2.6075 5.86 7.36 2.42 71 2.6192 6.40 7.54 2.53 72 2.6308 9.26 7.71 3.04 73 2.6425 9.60 7.88 3.10 74 2.6542 8.36 8.06 2.89 75 2.6658 8.09 8.23 2.84 76 2.6775 7.23 8.40 2.69 77 2.6892 7.90 8.57 2.81 78 2.7008 8.90 8.74 2.98 79 2.7125 10.23 8.91 3.20 80 2.7242 7.47 9.08 2.73 81 2.7358 9.57 9.25 3.09 82 2.7475 9.39 9.42 3.06 83 2.7592 8.45 9.59 2.91 84 2.7708 10.46 9.76 3.23 85 2.7825 10.21 9.93 3.20 86 2.7942 11.03 10.10 3.32 87 2.8058 9.05 10.27 3.01 88 2.8175 10.03 10.44 3.17 89 2.8292 8.92 10.61 2.99 90 2.8408 10.06 10.78 3.17 91 2.8525 8.98 10.94 3.00 92 2.8642 10.90 11.11 3.30 93 2.8758 11.99 11.28 3.46 94 2.8875 12.64 11.44 3.56 95 2.8992 12.85 11.61 3.58 96 2.9108 12.15 11.78 3.49 97 2.9225 11.80 11.94 3.44 98 2.9342 10.95 12.11 3.31 99 2.9458 11.90 12.28 3.45 100 2.9575 10.39 12.44 3.22 101 2.9692 12.13 12.61 3.48 102 2.9808 12.20 12.77 3.49 103 2.9925 11.81 12.94 3.44 104 3.0042 9.93 13.10 3.15 105 3.0158 13.01 13.26 3.61 106 3.0275 11.90 13.43 3.45 107 3.0392 11.23 13.59 3.35 108 3.0508 10.18 13.75 3.19 109 3.0625 12.11 13.92 3.48 110 3.0742 10.86 14.08 3.29 111 3.0858 10.93 14.24 3.31 112 3.0975 9.91 14.40 3.15 113 3.1092 11.33 14.57 3.37 114 3.1208 14.48 14.73 3.81 115 3.1325 12.98 14.89 3.60 116 3.1442 12.56 15.05 3.54 117 3.1558 12.09 15.21 3.48 118 3.1675 14.09 15.37 3.75 119 3.1792 13.13 15.53 3.62 120 3.1908 14.47 15.69 3.80 121 3.2025 13.12 15.85 3.62 122 3.2142 14.31 16.01 3.78 123 3.2258 15.87 16.17 3.98 124 3.2375 15.17 16.33 3.89 125 3.2492 13.04 16.49 3.61 126 3.2608 10.86 16.65 3.29 127 3.2725 14.45 16.81 3.80 128 3.2842 16.66 16.96 4.08 129 3.2958 15.98 17.12 4.00 130 3.3075 16.26 17.28 4.03 131 3.3192 15.23 17.44 3.90 132 3.3308 15.17 17.58 3.90 133 3.3425 15.45 17.72 3.93 134 3.3542 17.20 17.85 4.15 135 3.3658 16.54 17.99 4.07 136 3.3775 17.38 18.13 4.17 137 3.3892 18.47 18.27 4.30 138 3.4008 20.51 18.40 4.53 139 3.4125 20.41 18.54 4.52 140 3.4242 19.40 18.68 4.40 141 3.4358 19.44 18.81 4.41 142 3.4475 19.15 18.95 4.38 143 3.4592 18.32 19.09 4.28 144 3.4708 18.57 19.22 4.31 145 3.4825 18.45 19.36 4.29 146 3.4942 18.13 19.49 4.26 147 3.5058 19.36 19.63 4.40 148 3.5175 19.69 19.76 4.44 149 3.5292 19.98 19.90 4.47 150 3.5408 20.64 20.03 4.54 151 3.5525 18.52 20.17 4.30 152 3.5642 19.79 20.30 4.45 153 3.5758 19.48 20.43 4.41 154 3.5875 21.76 20.57 4.66 155 3.5992 18.79 20.70 4.33 156 3.6108 18.86 20.83 4.34 157 3.6225 21.19 20.96 4.60 158 3.6342 19.87 21.10 4.46 159 3.6458 20.01 21.23 4.47 160 3.6575 20.21 21.36 4.50 161 3.6692 19.55 21.49 4.42 162 3.6808 19.62 21.62 4.43 163 3.6925 20.56 21.85 4.53 164 3.7042 20.52 22.08 4.53 165 3.7158 22.08 22.31 4.70 166 3.7275 21.08 22.54 4.59 167 3.7392 21.19 22.76 4.60 168 3.7508 22.27 22.99 4.72 169 3.7625 21.55 23.22 4.64 170 3.7742 21.05 23.44 4.59 171 3.7858 23.31 23.74 4.83 172 3.7975 22.98 24.44 4.79 173 3.8092 24.20 25.14 4.92 174 3.8208 23.66 25.84 4.86 175 3.8325 24.96 26.54 5.00 176 3.8442 24.97 27.24 5.00 177 3.8558 28.95 27.94 5.38 178 3.8675 30.24 28.64 5.50 179 3.8792 29.00 29.33 5.38 180 3.8908 28.84 30.03 5.37 181 3.9025 27.33 30.73 5.23 182 3.9142 30.03 31.42 5.48 183 3.9258 31.72 32.12 5.63 184 3.9375 30.75 32.82 5.55 185 3.9492 30.24 33.51 5.50 186 3.9608 32.07 34.33 5.66 187 3.9725 32.53 35.19 5.70 188 3.9842 35.41 36.04 5.95 189 3.9958 37.73 36.89 6.14 190 4.4508 69.38 71.33 8.33 191 4.4625 69.93 73.06 8.36 192 4.4742 71.57 75.17 8.46 193 4.4858 76.18 78.40 8.73 194 4.4975 84.63 84.13 9.20 195 4.5092 102.24 93.26 10.11 196 4.5208 122.19 102.94 11.05 197 4.5325 128.62 104.64 11.34 198 4.5442 112.10 97.88 10.59 199 4.5558 95.45 91.27 9.77 200 4.5675 86.07 88.02 9.28 201 4.5792 84.66 87.38 9.20 202 4.5908 87.12 87.93 9.33 203 4.6025 87.35 88.88 9.35 204 4.6142 90.08 89.99 9.49 205 4.6258 90.58 91.18 9.52 206 4.6375 92.62 93.61 9.62 207 4.6492 94.87 96.34 9.74 208 4.6608 98.11 99.09 9.91 209 4.6725 103.32 101.85 10.16 210 4.6842 104.86 104.62 10.24 211 4.6958 106.24 107.40 10.31 212 4.7075 110.75 110.19 10.52 213 4.7192 111.94 112.98 10.58 214 4.7308 113.54 115.77 10.66 215 4.7425 117.27 118.57 10.83 216 4.7542 118.49 121.37 10.89 217 4.7658 118.67 124.17 10.89 218 4.7775 123.87 126.97 11.13 219 4.7892 129.68 129.78 11.39 220 4.8008 131.99 131.80 11.49 221 4.8125 136.01 132.93 11.66 222 4.8242 141.07 134.05 11.88 223 4.8358 143.83 135.18 11.99 224 4.8475 148.23 136.32 12.18 225 4.8592 151.63 137.46 12.31 226 4.8708 155.83 138.63 12.48 227 4.8825 161.29 139.78 12.70 228 4.8942 167.43 140.96 12.94 229 4.9058 172.59 142.06 13.14 230 4.9175 177.16 143.12 13.31 231 4.9292 183.85 144.19 13.56 232 4.9408 191.88 145.29 13.85 233 4.9525 199.41 146.40 14.12 234 4.9642 207.29 147.52 14.40 235 4.9758 215.44 148.65 14.68 236 4.9875 227.22 149.77 15.07 237 4.9992 241.49 150.90 15.54 238 5.2325 568.25 218.92 23.84 239 5.2442 574.91 230.46 23.98 240 5.2558 589.24 245.08 24.27 241 5.2675 601.64 263.89 24.53 242 5.2792 620.37 288.57 24.91 243 5.2908 641.82 321.74 25.33 244 5.3025 666.28 367.61 25.81 245 5.3142 704.45 433.94 26.54 246 5.3258 778.58 539.34 27.90 247 5.3375 1001.46 744.76 31.65 248 5.3492 1623.51 1238.88 40.29 249 5.3608 3157.54 2409.03 56.19 250 5.3725 5552.94 4580.32 74.52 251 5.3842 8084.51 7181.64 89.91 252 5.3958 8475.27 7894.64 92.06 253 5.4075 6543.59 5772.65 80.89 254 5.4192 3835.27 3264.57 61.93 255 5.4308 1892.63 1690.27 43.50 256 5.4425 1001.04 981.90 31.64 257 5.4542 669.09 717.05 25.87 258 5.4658 557.09 624.91 23.60 259 5.4775 525.58 616.23 22.93 260 5.4892 579.14 705.34 24.07 261 5.5008 803.64 1013.59 28.35 262 5.5125 1572.45 1792.23 39.65 263 5.5242 3087.01 3218.04 55.56 264 5.5358 4750.96 4831.86 68.93 265 5.5475 4963.13 5093.24 70.45 266 5.5592 3657.82 3631.86 60.48 267 5.5708 1889.65 2039.78 43.47 268 5.5825 859.73 1061.03 29.32 269 5.5942 493.44 615.44 22.21 270 5.6058 373.57 432.38 19.33 271 5.6175 322.07 344.76 17.95 272 5.6292 290.88 291.73 17.06 273 5.6408 269.36 255.15 16.41 274 5.6525 255.20 228.39 15.97 275 5.6642 248.00 208.14 15.75 276 5.6758 252.66 192.38 15.90 277 5.6875 265.70 179.83 16.30 278 5.6992 290.49 169.68 17.04 279 5.7108 329.14 161.36 18.14 280 5.7225 377.46 154.49 19.43 281 5.7342 420.45 148.83 20.50 282 5.7458 450.48 144.24 21.22 283 5.7575 452.33 126.68 21.27 284 5.7692 418.20 125.10 20.45 285 5.7808 362.77 124.99 19.05 286 5.7925 299.40 128.03 17.30 287 5.8042 251.22 139.47 15.85 288 5.8158 228.54 170.38 15.12 289 5.8275 237.99 230.85 15.43 290 5.8392 260.66 307.30 16.15 291 5.8508 259.07 335.98 16.10 292 5.8625 223.03 277.31 14.93 293 5.8742 175.27 198.22 13.24 294 5.8858 140.88 144.44 11.87 295 5.8975 123.98 117.79 11.13 296 5.9092 118.63 103.37 10.89 297 5.9208 116.67 98.36 10.80 298 5.9325 116.14 95.38 10.78 299 5.9442 113.84 93.31 10.67 300 5.9558 110.08 91.79 10.49 301 5.9675 102.55 90.66 10.13 302 5.9792 100.49 89.81 10.02 303 5.9908 95.28 89.20 9.76 304 6.0025 89.65 88.81 9.47 305 6.0142 85.18 88.61 9.23 306 6.0258 81.00 88.63 9.00 307 6.0375 76.85 92.17 8.77 308 6.0492 73.99 92.89 8.60 309 6.0608 73.00 93.89 8.54 310 6.0725 72.94 95.22 8.54 311 6.0842 72.89 97.00 8.54 312 6.0958 70.64 99.34 8.40 313 6.1075 69.82 102.38 8.36 314 6.1192 69.31 106.34 8.33 315 6.1308 68.75 111.49 8.29 316 6.1425 68.04 118.24 8.25 317 6.1542 69.36 127.19 8.33 318 6.1658 73.05 139.26 8.55 319 6.1775 78.82 155.89 8.88 320 6.1892 92.66 179.58 9.63 321 6.2008 120.19 215.66 10.96 322 6.2125 189.23 279.76 13.76 323 6.2242 372.16 424.61 19.29 324 6.2358 810.65 775.98 28.47 325 6.2475 1591.11 1502.81 39.89 326 6.2592 2603.37 2592.17 51.02 327 6.2708 3164.71 3457.11 56.26 328 6.2825 2925.51 3139.54 54.09 329 6.2942 2003.71 2050.32 44.76 330 6.3058 1074.12 1120.51 32.77 331 6.3175 519.26 608.50 22.79 332 6.3292 267.87 401.73 16.37 333 6.3408 200.91 352.09 14.17 334 6.3525 249.51 414.90 15.80 335 6.3642 444.79 640.32 21.09 336 6.3758 805.53 1082.12 28.38 337 6.3875 1182.09 1624.36 34.38 338 6.3992 1352.14 1817.82 36.77 339 6.4108 1079.98 1404.64 32.86 340 6.4225 658.82 841.90 25.67 341 6.4342 306.30 451.38 17.50 342 6.4458 147.34 255.65 12.14 343 6.4575 82.84 172.13 9.10 344 6.4692 58.46 133.69 7.65 345 6.4808 48.59 111.37 6.97 346 6.4925 44.18 96.00 6.65 347 6.5042 40.17 84.56 6.34 348 6.5158 37.75 75.68 6.14 349 6.5275 35.95 68.58 6.00 350 6.5392 35.31 62.74 5.94 351 6.5508 33.41 57.83 5.78 352 6.5625 32.30 53.62 5.68 353 6.5742 31.83 50.18 5.64 354 6.5858 32.25 47.31 5.68 355 6.5975 30.52 44.78 5.52 356 6.6092 30.61 42.53 5.53 357 6.6208 30.07 40.49 5.48 358 6.6325 29.68 38.63 5.45 359 6.6442 29.91 30.81 5.47 360 6.6558 28.77 29.60 5.36 361 6.6675 28.10 28.68 5.30 362 6.6792 29.30 27.62 5.41 363 6.6908 29.69 26.62 5.45 364 6.7025 29.27 25.67 5.41 365 6.7142 29.56 24.76 5.44 366 6.7258 30.43 23.89 5.52 367 6.7375 29.85 23.04 5.46 368 6.7492 30.92 22.23 5.56 369 6.7608 31.14 21.44 5.58 370 6.7725 29.30 17.64 5.41 371 6.7842 26.22 17.07 5.12 372 6.7958 23.15 16.51 4.81 373 6.8075 21.66 15.96 4.65 374 6.8192 20.21 15.42 4.50 375 6.8308 20.42 14.88 4.52 376 6.8425 19.42 14.35 4.41 377 6.8542 18.83 13.87 4.34 378 6.8658 19.46 13.56 4.41 379 6.8775 17.69 13.27 4.21 380 6.8892 17.80 13.02 4.22 381 6.9008 17.40 12.80 4.17 382 6.9125 18.04 12.64 4.25 383 6.9242 17.41 12.55 4.17 384 6.9358 16.13 12.59 4.02 385 6.9475 16.96 13.00 4.12 386 6.9592 16.15 13.65 4.02 387 6.9708 16.18 14.78 4.02 388 6.9825 17.35 17.11 4.16 389 6.9942 24.01 22.76 4.90 390 7.0058 36.94 36.18 6.08 391 7.0175 63.47 62.09 7.97 392 7.0292 94.45 97.84 9.72 393 7.0408 112.26 122.78 10.60 394 7.0525 103.52 109.82 10.17 395 7.0642 77.24 74.08 8.79 396 7.0758 45.01 43.09 6.71 397 7.0875 27.92 25.02 5.28 398 7.0992 19.88 16.72 4.46 399 7.1108 15.52 13.13 3.94 400 7.1225 13.47 11.29 3.67 401 7.1342 13.99 10.11 3.74 402 7.1458 13.91 9.23 3.73 403 7.1575 14.58 8.54 3.82 404 7.1692 14.89 7.98 3.86 405 7.1808 12.66 7.50 3.56 406 7.1925 13.76 7.08 3.71 407 7.2042 14.59 6.70 3.82 408 7.2158 12.86 6.36 3.59 409 7.2275 13.20 6.04 3.63 410 7.2392 12.67 5.75 3.56 411 7.2508 14.57 5.47 3.82 412 7.2625 15.20 5.20 3.90 413 7.2742 13.97 4.94 3.74 414 7.2858 13.31 4.69 3.65 415 7.2975 11.36 4.48 3.37 416 7.3092 12.12 4.44 3.48 417 7.3208 12.66 4.41 3.56 418 7.3325 12.93 4.38 3.60 419 7.3442 13.20 4.35 3.63 420 7.3558 13.58 4.33 3.69 421 7.3675 13.85 4.31 3.72 422 7.3792 14.53 4.29 3.81 423 7.3908 14.24 4.27 3.77 424 7.4025 13.61 4.25 3.69 425 7.4142 13.06 4.24 3.61 426 7.4258 13.87 4.22 3.72 427 7.4375 13.91 5.47 3.73 428 7.4492 14.86 5.55 3.85 429 7.4608 14.74 5.65 3.84 430 7.4725 15.04 5.75 3.88 431 7.4842 14.19 5.86 3.77 432 7.4958 13.67 5.99 3.70 433 7.5075 12.88 6.13 3.59 434 7.5192 12.13 6.30 3.48 435 7.5308 13.31 7.20 3.65 436 7.5425 13.77 8.12 3.71 437 7.5542 15.26 9.06 3.91 438 7.5658 13.78 10.04 3.71 439 7.5775 13.78 11.04 3.71 440 7.5892 13.76 12.08 3.71 441 7.6008 14.25 13.18 3.77 442 7.6125 16.82 14.32 4.10 443 7.6242 18.40 15.54 4.29 444 7.6358 19.13 16.85 4.37 445 7.6475 19.56 19.60 4.42 446 7.6592 19.32 21.63 4.40 447 7.6708 20.26 23.45 4.50 448 7.6825 21.25 25.51 4.61 449 7.6942 23.59 27.99 4.86 450 7.7058 24.77 31.54 4.98 451 7.7175 24.73 35.65 4.97 452 7.7292 27.09 40.53 5.21 453 7.7408 29.53 46.55 5.43 454 7.7525 34.27 54.37 5.85 455 7.7642 41.69 65.62 6.46 456 7.7758 57.06 85.40 7.55 457 7.7875 92.89 128.02 9.64 458 7.7992 189.95 222.60 13.78 459 7.8108 387.20 401.38 19.68 460 7.8225 680.19 656.16 26.08 461 7.8342 914.42 876.32 30.24 462 7.8458 954.41 866.88 30.89 463 7.8575 707.13 640.80 26.59 464 7.8692 409.85 394.24 20.24 465 7.8808 197.76 227.46 14.06 466 7.8925 109.26 143.17 10.45 467 7.9042 75.41 108.20 8.68 468 7.9158 64.21 94.72 8.01 469 7.9275 61.65 108.59 7.85 470 7.9392 61.56 108.80 7.85 471 7.9508 65.40 114.92 8.09 472 7.9625 69.29 123.69 8.32 473 7.9742 77.33 135.71 8.79 474 7.9858 94.20 153.30 9.71 475 7.9975 129.29 183.99 11.37 476 8.0092 212.49 247.91 14.58 477 8.0208 389.67 382.08 19.74 478 8.0325 724.72 620.70 26.92 479 8.0442 1113.72 939.93 33.37 480 8.0558 1416.66 1189.25 37.64 481 8.0675 1373.87 1151.56 37.07 482 8.0792 1067.01 875.48 32.67 483 8.0908 651.04 585.16 25.52 484 8.1025 369.39 391.60 19.22 485 8.1142 226.90 296.17 15.06 486 8.1258 171.16 260.02 13.08 487 8.1375 152.43 250.42 12.35 488 8.1492 149.38 251.16 12.22 489 8.1608 157.78 252.94 12.56 490 8.1725 168.21 258.39 12.97 491 8.1842 184.52 267.13 13.58 492 8.1958 202.62 279.29 14.23 493 8.2075 222.82 295.33 14.93 494 8.2192 246.93 316.07 15.71 495 8.2308 273.93 342.81 16.55 496 8.2425 309.86 377.50 17.60 497 8.2542 352.82 422.29 18.78 498 8.2658 409.17 488.45 20.23 499 8.2775 489.27 575.72 22.12 500 8.2892 611.73 711.36 24.73 501 8.3008 848.38 957.53 29.13 502 8.3125 1337.62 1462.90 36.57 503 8.3242 2444.80 2490.23 49.44 504 8.3358 4474.32 4312.05 66.89 505 8.3475 7331.65 6890.34 85.63 506 8.3592 9811.69 9374.97 99.05 507 8.3708 10289.70 9925.28 101.44 508 8.3825 8586.02 7973.57 92.66 509 8.3942 5557.94 5267.47 74.55 510 8.4058 3182.19 3111.78 56.41 511 8.4175 1729.48 1796.73 41.59 512 8.4292 1134.61 1123.33 33.68 513 8.4408 851.02 800.85 29.17 514 8.4525 701.19 634.53 26.48 515 8.4642 612.31 534.34 24.74 516 8.4758 547.77 464.93 23.40 517 8.4875 501.18 415.53 22.39 518 8.4992 460.93 379.38 21.47 519 8.5108 431.69 352.51 20.78 520 8.5225 407.23 332.70 20.18 521 8.5342 392.09 341.85 19.80 522 8.5458 383.43 334.95 19.58 523 8.5575 382.64 331.42 19.56 524 8.5692 390.20 332.43 19.75 525 8.5808 410.88 338.53 20.27 526 8.5925 447.14 351.17 21.15 527 8.6042 517.55 374.29 22.75 528 8.6158 644.14 419.73 25.38 529 8.6275 863.84 525.35 29.39 530 8.6392 1248.38 752.46 35.33 531 8.6508 1794.66 1205.80 42.36 532 8.6625 2539.07 1933.90 50.39 533 8.6742 3176.63 2786.82 56.36 534 8.6858 3577.59 3312.16 59.81 535 8.6975 3443.23 3050.97 58.68 536 8.7092 2996.52 2243.99 54.74 537 8.7208 2340.84 1441.45 48.38 538 8.7325 1721.90 897.89 41.50 539 8.7442 1349.53 613.29 36.74 540 8.7558 1082.79 489.75 32.91 541 8.7675 941.33 441.33 30.68 542 8.7792 843.30 423.91 29.04 543 8.7908 773.70 421.20 27.82 544 8.8025 719.03 428.33 26.81 545 8.8142 679.03 425.84 26.06 546 8.8258 652.88 451.94 25.55 547 8.8375 641.70 488.87 25.33 548 8.8492 649.25 539.63 25.48 549 8.8608 676.71 609.51 26.01 550 8.8725 735.81 709.12 27.13 551 8.8842 852.84 866.13 29.20 552 8.8958 1102.83 1161.93 33.21 553 8.9075 1665.67 1808.19 40.81 554 8.9192 3068.12 3213.01 55.39 555 8.9308 5883.46 5851.28 76.70 556 8.9425 10329.20 9774.08 101.63 557 8.9542 14509.10 13897.20 120.45 558 8.9658 16524.70 15684.50 128.55 559 8.9775 14484.70 13568.40 120.35 560 8.9892 10083.30 9489.01 100.42 561 9.0008 5794.50 5813.22 76.12 562 9.0125 3390.67 3557.43 58.23 563 9.0242 2506.53 2714.80 50.07 564 9.0358 2465.20 2855.55 49.65 565 9.0475 2798.19 3439.44 52.90 566 9.0592 2983.69 3810.07 54.62 567 9.0708 2798.08 3436.62 52.90 568 9.0825 2184.91 2551.90 46.74 569 9.0942 1498.54 1678.25 38.71 570 9.1058 1012.66 1065.90 31.82 571 9.1175 785.20 721.35 28.02 572 9.1292 678.14 546.48 26.04 573 9.1408 646.29 460.31 25.42 574 9.1525 648.87 409.68 25.47 575 9.1642 671.58 374.60 25.91 576 9.1758 703.19 348.04 26.52 577 9.1875 734.57 337.74 27.10 578 9.1992 754.21 321.43 27.46 579 9.2108 754.75 308.23 27.47 580 9.2225 737.63 297.45 27.16 581 9.2342 708.16 288.60 26.61 582 9.2458 671.91 281.30 25.92 583 9.2575 638.72 275.30 25.27 584 9.2692 612.79 270.38 24.75 585 9.2808 597.05 266.39 24.43 586 9.2925 587.03 263.21 24.23 587 9.3042 581.20 260.77 24.11 588 9.3158 579.21 258.98 24.07 589 9.3275 573.40 257.83 23.95 590 9.3392 568.34 257.28 23.84 591 9.3508 563.79 257.34 23.74 592 9.3625 555.26 258.02 23.56 593 9.3742 545.87 259.36 23.36 594 9.3858 535.65 261.44 23.14 595 9.3975 526.18 264.36 22.94 596 9.4092 514.95 246.40 22.69 597 9.4208 503.83 252.66 22.45 598 9.4325 491.63 259.39 22.17 599 9.4442 487.07 269.69 22.07 600 9.4558 486.37 284.59 22.05 601 9.4675 503.93 309.98 22.45 602 9.4792 541.91 358.79 23.28 603 9.4908 615.67 451.38 24.81 604 9.5025 731.96 604.73 27.05 605 9.5142 855.56 803.78 29.25 606 9.5258 952.14 993.82 30.86 607 9.5375 965.48 1058.27 31.07 608 9.5492 919.45 963.14 30.32 609 9.5608 820.79 813.18 28.65 610 9.5725 762.17 711.64 27.61 611 9.5842 788.39 705.38 28.08 612 9.5958 941.94 829.15 30.69 613 9.6075 1286.30 1145.60 35.87 614 9.6192 1896.43 1770.49 43.55 615 9.6308 2876.94 2822.08 53.64 616 9.6425 4061.43 4264.13 63.73 617 9.6542 5128.46 5689.61 71.61 618 9.6658 5518.68 6235.13 74.29 619 9.6775 5013.86 5412.46 70.81 620 9.6892 3709.11 3906.17 60.90 621 9.7008 2412.42 2507.48 49.12 622 9.7125 1415.53 1531.25 37.62 623 9.7242 854.05 968.75 29.22 624 9.7358 557.70 682.27 23.62 625 9.7475 412.34 539.39 20.31 626 9.7592 334.52 460.96 18.29 627 9.7708 294.99 411.15 17.18 628 9.7825 270.53 375.98 16.45 629 9.7942 255.51 349.77 15.98 630 9.8058 245.19 329.67 15.66 631 9.8175 236.55 314.43 15.38 632 9.8292 232.33 305.71 15.24 633 9.8408 227.10 296.22 15.07 634 9.8525 227.07 288.84 15.07 635 10.1908 373.89 312.81 19.34 636 10.2025 389.51 324.30 19.74 637 10.2142 419.93 342.38 20.49 638 10.2258 481.35 373.77 21.94 639 10.2375 589.34 436.07 24.28 640 10.2492 791.98 567.37 28.14 641 10.2608 1123.94 829.43 33.53 642 10.2725 1640.11 1283.63 40.50 643 10.2842 2303.88 1929.81 48.00 644 10.2958 2889.47 2628.41 53.75 645 10.3075 3249.86 3071.63 57.01 646 10.3192 3127.12 2957.21 55.92 647 10.3308 2618.54 2367.48 51.17 648 10.3425 1929.44 1660.70 43.93 649 10.3542 1304.03 1086.21 36.11 650 10.3658 864.60 719.07 29.40 651 10.3775 588.27 524.39 24.25 652 10.3892 433.67 434.12 20.82 653 10.4008 343.64 394.82 18.54 654 10.4125 293.42 378.05 17.13 655 10.4242 265.34 372.35 16.29 656 10.4358 251.65 374.20 15.86 657 10.4475 249.74 381.48 15.80 658 10.4592 263.92 400.64 16.25 659 10.4708 303.57 444.36 17.42 660 10.4825 396.54 542.49 19.91 661 10.4942 595.20 748.81 24.40 662 10.5058 969.56 1128.73 31.14 663 10.5175 1577.76 1713.26 39.72 664 10.5292 2278.55 2424.35 47.73 665 10.5408 2851.93 3023.15 53.40 666 10.5525 2999.23 3180.53 54.77 667 10.5642 2702.71 2816.51 51.99 668 10.5758 2073.51 2247.42 45.54 669 10.5875 1541.33 1796.09 39.26 670 10.5992 1278.81 1580.49 35.76 671 10.6108 1210.29 1524.93 34.79 672 10.6225 1152.84 1445.26 33.95 673 10.6342 1002.54 1233.18 31.66 674 10.6458 766.40 949.92 27.68 675 10.6575 535.54 690.67 23.14 676 10.6692 380.99 503.11 19.52 677 10.6808 302.21 389.63 17.38 678 10.6925 262.47 329.20 16.20 679 10.7042 244.59 299.23 15.64 680 10.7158 242.68 286.14 15.58 681 10.7275 255.52 285.94 15.99 682 10.7392 290.36 300.75 17.04 683 10.7508 354.35 333.99 18.82 684 10.7625 448.28 384.41 21.17 685 10.7742 559.50 439.90 23.65 686 10.7858 641.56 475.98 25.33 687 10.7975 667.25 469.24 25.83 688 10.8092 616.50 417.64 24.83 689 10.8208 511.10 351.87 22.61 690 10.8325 394.05 292.20 19.85 691 10.8442 302.16 249.25 17.38 692 10.8558 241.99 223.02 15.56 693 10.8675 209.72 208.59 14.48 694 10.8792 190.54 200.85 13.80 695 10.8908 181.46 196.45 13.47 696 10.9025 176.95 193.79 13.30 697 10.9142 177.06 192.83 13.31 698 10.9258 180.09 194.09 13.42 699 10.9375 188.26 197.14 13.72 700 10.9492 202.48 203.73 14.23 701 10.9608 226.40 218.15 15.05 702 10.9725 270.91 248.93 16.46 703 10.9842 340.76 308.39 18.46 704 10.9958 451.32 407.14 21.24 705 11.0075 581.14 599.27 24.11 706 11.0192 712.15 746.00 26.69 707 11.0308 783.12 844.82 27.98 708 11.0425 776.40 841.13 27.86 709 11.0542 699.84 749.15 26.45 710 11.0658 592.42 641.72 24.34 711 11.0775 504.60 561.70 22.46 712 11.0892 455.46 516.00 21.34 713 11.1008 421.17 482.53 20.52 714 11.1125 382.41 440.12 19.56 715 11.1242 328.45 389.86 18.12 716 11.1358 281.86 346.19 16.79 717 11.1475 252.03 314.87 15.88 718 11.1592 239.80 296.92 15.49 719 11.1708 238.27 289.47 15.44 720 11.1825 237.88 288.41 15.42 721 11.1942 240.05 290.95 15.49 722 11.2058 240.44 295.51 15.51 723 11.2175 240.26 301.46 15.50 724 11.2292 243.03 308.59 15.59 725 11.2408 246.93 316.87 15.71 726 11.2525 252.88 326.33 15.90 727 11.2642 258.41 337.08 16.08 728 11.2758 266.58 349.25 16.33 729 11.2875 276.89 363.01 16.64 730 11.2992 288.37 378.43 16.98 731 11.3108 303.54 395.89 17.42 732 11.3225 315.99 415.95 17.78 733 11.3342 335.74 438.83 18.32 734 11.3458 354.88 465.04 18.84 735 11.3575 380.02 495.21 19.49 736 11.3692 409.67 530.14 20.24 737 11.3808 445.77 570.83 21.11 738 11.3925 490.98 618.61 22.16 739 11.4042 543.57 675.20 23.31 740 11.4158 611.80 742.87 24.73 741 11.4275 697.68 824.66 26.41 742 11.4392 815.32 924.74 28.55 743 11.4508 972.84 1049.01 31.19 744 11.4625 1193.53 1207.42 34.55 745 11.4742 1514.24 1420.47 38.91 746 11.4858 1975.91 1737.58 44.45 747 11.4975 2699.79 2277.81 51.96 748 11.5092 3793.62 3299.05 61.59 749 11.5208 5623.03 5270.75 74.99 750 11.5325 8596.64 8869.73 92.72 751 11.5442 13717.00 14772.30 117.12 752 11.5558 22079.70 23183.10 148.59 753 11.5675 33713.10 33278.60 183.61 754 11.5792 45870.90 42789.90 214.18 755 11.5908 52753.50 48165.60 229.68 756 11.6025 51222.10 46576.80 226.32 757 11.6142 42011.20 38933.20 204.97 758 11.6258 29239.10 28792.10 170.99 759 11.6375 18551.70 19242.80 136.21 760 11.6492 11251.30 11898.40 106.07 761 11.6608 6999.75 7072.78 83.66 762 11.6725 4483.98 4286.05 66.96 763 11.6842 3041.07 2819.10 55.15 764 11.6958 2202.13 2070.34 46.93 765 11.7075 1666.27 1661.88 40.82 766 11.7192 1322.03 1398.40 36.36 767 11.7308 1062.78 1198.29 32.60 768 11.7425 870.23 1035.88 29.50 769 11.7542 720.72 903.74 26.85 770 11.7658 611.34 797.67 24.73 771 11.7775 529.90 713.13 23.02 772 11.7892 465.58 645.25 21.58 773 11.8008 419.09 589.74 20.47 774 11.8125 379.01 543.40 19.47 775 11.8242 348.44 504.06 18.67 776 11.8358 321.65 470.28 17.93 777 11.8475 299.85 441.07 17.32 778 11.8592 282.50 415.76 16.81 779 11.8708 266.84 393.88 16.34 780 11.8825 253.46 375.02 15.92 781 11.8942 241.98 358.74 15.56 782 11.9058 232.43 344.42 15.25 783 11.9175 224.65 331.26 14.99 784 11.9292 216.70 318.45 14.72 785 11.9408 211.07 305.82 14.53 786 11.9525 204.58 293.80 14.30 787 11.9642 198.00 282.80 14.07 788 11.9758 192.48 273.23 13.87 789 11.9875 186.69 266.31 13.66 790 11.9992 181.01 258.72 13.45 791 12.0108 176.99 251.93 13.30 792 12.0225 173.83 245.79 13.18 793 12.0342 169.10 240.22 13.00 794 12.0458 167.65 235.21 12.95 795 12.0575 165.22 230.84 12.85 796 12.0692 162.81 227.34 12.76 797 12.0808 161.40 225.07 12.70 798 12.0925 161.42 224.44 12.70 799 12.1042 162.85 225.59 12.76 800 12.1158 163.78 228.02 12.80 801 12.1275 166.11 230.29 12.89 802 12.1392 166.45 230.16 12.90 803 12.1508 166.81 226.00 12.92 804 12.1625 164.43 218.64 12.82 805 12.1742 160.92 210.37 12.69 806 12.1858 157.91 147.20 12.57 807 12.1975 157.34 143.52 12.54 808 12.2092 157.91 142.14 12.57 809 12.2208 159.43 143.60 12.63 810 12.2325 160.22 144.08 12.66 811 12.2442 160.57 144.93 12.67 812 12.2558 159.93 146.02 12.65 813 12.2675 163.07 147.50 12.77 814 12.2792 164.80 149.21 12.84 815 12.2908 166.70 151.02 12.91 816 12.3025 170.74 152.94 13.07 817 12.3142 173.37 154.99 13.17 818 12.3258 175.45 157.18 13.25 819 12.3375 178.78 159.54 13.37 820 12.3492 181.75 162.10 13.48 821 12.3608 186.32 164.90 13.65 822 12.3725 189.90 168.07 13.78 823 12.3842 192.66 171.53 13.88 824 12.3958 198.64 175.46 14.09 825 12.4075 203.02 179.98 14.25 826 12.4192 209.95 185.28 14.49 827 12.4308 217.77 191.68 14.76 828 12.4425 229.26 199.79 15.14 829 12.4542 245.53 211.06 15.67 830 12.4658 267.95 228.98 16.37 831 12.4775 305.85 261.23 17.49 832 12.4892 370.13 322.40 19.24 833 12.5008 473.15 434.73 21.75 834 12.5125 641.87 622.80 25.34 835 12.5242 872.94 899.16 29.55 836 12.5358 1153.98 1244.17 33.97 837 12.5475 1405.33 1589.85 37.49 838 12.5592 1569.99 1821.86 39.62 839 12.5708 1587.11 1829.28 39.84 840 12.5825 1440.54 1607.24 37.95 841 12.5942 1169.29 1265.33 34.19 842 12.6058 886.00 921.92 29.77 843 12.6175 671.42 646.79 25.91 844 12.6292 529.49 460.95 23.01 845 12.6408 437.09 352.35 20.91 846 12.6525 384.50 296.26 19.61 847 12.6642 348.65 270.21 18.67 848 12.6758 327.98 259.72 18.11 849 12.6875 315.99 257.70 17.78 850 12.6992 310.45 282.05 17.62 851 12.7108 313.54 295.23 17.71 852 12.7225 326.20 322.04 18.06 853 12.7342 357.90 373.33 18.92 854 12.7458 416.91 466.13 20.42 855 12.7575 525.86 620.60 22.93 856 12.7692 683.33 849.96 26.14 857 12.7808 901.92 1145.63 30.03 858 12.7925 1118.65 1462.85 33.45 859 12.8042 1289.79 1712.47 35.91 860 12.8158 1362.75 1785.87 36.92 861 12.8275 1297.59 1639.53 36.02 862 12.8392 1092.99 1349.27 33.06 863 12.8508 828.99 1026.48 28.79 864 12.8625 605.35 748.74 24.60 865 12.8742 452.31 549.01 21.27 866 12.8858 359.71 425.80 18.97 867 12.8975 308.83 360.05 17.57 868 12.9092 280.41 330.67 16.75 869 12.9208 264.24 322.15 16.26 870 12.9325 257.00 325.23 16.03 871 12.9442 255.82 334.17 15.99 872 12.9558 255.65 344.13 15.99 873 12.9675 256.02 350.05 16.00 874 12.9792 253.14 348.49 15.91 875 12.9908 247.50 340.62 15.73 876 13.0025 240.73 330.57 15.52 877 13.0142 235.78 321.93 15.36 878 13.0258 233.02 316.71 15.27 879 13.0375 235.15 314.05 15.33 880 13.0492 239.20 314.58 15.47 881 13.0608 245.13 318.03 15.66 882 13.0725 255.69 328.34 15.99 883 13.0842 268.30 338.05 16.38 884 13.0958 284.72 352.37 16.87 885 13.1075 308.93 373.81 17.58 886 13.1192 340.57 401.35 18.45 887 13.1308 380.52 435.30 19.51 888 13.1425 422.03 472.64 20.54 889 13.1542 463.99 506.57 21.54 890 13.1658 502.05 535.55 22.41 891 13.1775 538.32 558.15 23.20 892 13.1892 577.28 579.27 24.03 893 13.2008 625.81 603.26 25.02 894 13.2125 696.83 629.74 26.40 895 13.2242 786.43 656.41 28.04 896 13.2358 910.00 684.70 30.17 897 13.2475 1069.77 721.38 32.71 898 13.2592 1287.82 778.53 35.89 899 13.2708 1590.97 878.71 39.89 900 13.2825 1996.04 1062.47 44.68 901 13.2942 2564.36 1405.86 50.64 902 13.3058 3309.24 2033.19 57.53 903 13.3175 4345.58 3118.73 65.92 904 13.3292 5706.53 4854.32 75.54 905 13.3408 7563.16 7372.27 86.97 906 13.3525 9999.47 10634.10 100.00 907 13.3642 12904.60 14333.00 113.60 908 13.3758 15835.00 17842.20 125.84 909 13.3875 17829.10 20271.40 133.53 910 13.3992 18286.60 20788.50 135.23 911 13.4108 16988.10 19218.30 130.34 912 13.4225 14377.80 16190.10 119.91 913 13.4342 11476.30 12594.50 107.13 914 13.4458 8825.97 9137.71 93.95 915 13.4575 6685.82 6254.03 81.77 916 13.4692 5070.08 4114.74 71.20 917 13.4808 3790.36 2680.32 61.57 918 13.4925 2870.32 1795.90 53.58 919 13.5042 2173.82 1284.03 46.62 920 13.5158 1694.14 997.60 41.16 921 13.5275 1343.99 836.68 36.66 922 13.5392 1099.94 742.49 33.17 923 13.5508 931.99 684.96 30.53 924 13.5625 815.57 650.89 28.56 925 13.5742 747.26 637.20 27.34 926 13.5858 716.91 648.53 26.78 927 13.5975 736.62 698.81 27.14 928 13.6092 814.84 812.83 28.55 929 13.6208 999.29 1025.16 31.61 930 13.6325 1310.15 1368.08 36.20 931 13.6442 1805.10 1853.34 42.49 932 13.6558 2415.81 2446.43 49.15 933 13.6675 3053.40 3044.83 55.26 934 13.6792 3504.49 3473.89 59.20 935 13.6908 3724.71 3570.47 61.03 936 13.7025 3548.55 3345.45 59.57 937 13.7142 3033.82 2956.58 55.08 938 13.7258 2557.83 2535.97 50.58 939 13.7375 2078.69 2131.50 45.59 940 13.7492 1735.66 1750.88 41.66 941 13.7608 1421.16 1412.25 37.70 942 13.7725 1159.10 1138.93 34.05 943 13.7842 976.99 940.85 31.26 944 13.7958 893.66 812.31 29.89 945 13.8075 873.46 733.43 29.55 946 13.8192 875.15 677.87 29.58 947 13.8308 878.39 627.42 29.64 948 13.8425 841.48 582.34 29.01 949 13.8542 802.71 554.71 28.33 950 13.8658 765.45 556.15 27.67 951 13.8775 769.60 591.51 27.74 952 13.8892 827.45 655.13 28.77 953 13.9008 896.66 730.77 29.94 954 13.9125 970.60 795.11 31.15 955 13.9242 989.36 829.73 31.45 956 13.9358 962.47 837.43 31.02 957 13.9475 881.25 836.66 29.69 958 13.9592 818.34 839.28 28.61 959 13.9708 783.62 839.29 27.99 960 13.9825 764.00 816.30 27.64 961 13.9942 719.69 754.51 26.83 962 14.0058 625.25 661.63 25.00 963 14.0175 515.44 560.85 22.70 964 14.0292 412.86 474.52 20.32 965 14.0408 355.13 418.31 18.84 966 14.0525 344.30 398.64 18.56 967 14.0642 376.83 415.42 19.41 968 14.0758 445.57 460.25 21.11 969 14.0875 527.38 520.45 22.96 970 14.0992 598.53 555.76 24.46 971 14.1108 637.84 583.34 25.26 972 14.1225 630.80 569.54 25.12 973 14.1342 565.37 521.18 23.78 974 14.1458 477.21 457.89 21.85 975 14.1575 389.25 397.54 19.73 976 14.1692 331.26 350.58 18.20 977 14.1808 297.10 320.40 17.24 978 14.1925 280.57 306.71 16.75 979 14.2042 281.63 310.30 16.78 980 14.2158 296.67 334.89 17.22 981 14.2275 336.65 384.59 18.35 982 14.2392 405.76 459.65 20.14 983 14.2508 492.88 552.43 22.20 984 14.2625 583.41 645.06 24.15 985 14.2742 657.28 710.76 25.64 986 14.2858 690.24 724.13 26.27 987 14.2975 665.49 678.50 25.80 988 14.3092 593.85 586.62 24.37 989 14.3208 504.95 482.96 22.47 990 14.3325 429.22 385.76 20.72 991 14.3442 377.18 307.78 19.42 992 14.3558 345.83 252.80 18.60 993 14.3675 327.84 217.44 18.11 994 14.3792 315.11 195.62 17.75 995 14.3908 305.61 183.82 17.48 996 14.4025 296.14 177.07 17.21 997 14.4142 285.86 172.94 16.91 998 14.4258 275.71 170.13 16.60 999 14.4375 265.78 168.02 16.30 1000 14.4492 256.27 166.34 16.01 1001 14.4608 244.66 165.00 15.64 1002 14.4725 231.43 163.64 15.21 1003 14.4842 219.54 162.74 14.82 1004 14.4958 208.90 162.04 14.45 1005 14.5075 198.00 161.54 14.07 1006 14.5192 188.02 161.27 13.71 1007 14.5308 180.21 161.73 13.42 1008 14.5425 174.37 162.26 13.20 1009 14.5542 170.95 163.59 13.07 1010 14.5658 169.17 166.02 13.01 1011 14.5775 169.18 169.17 13.01 1012 14.5892 174.65 175.83 13.22 1013 14.6008 185.88 186.40 13.63 1014 14.6125 204.18 201.45 14.29 1015 14.6242 228.22 221.22 15.11 1016 14.6358 258.13 245.35 16.07 1017 14.6475 293.70 275.22 17.14 1018 14.6592 336.92 311.79 18.36 1019 14.6708 389.27 358.00 19.73 1020 14.6825 450.45 415.51 21.22 1021 14.6942 514.76 480.08 22.69 1022 14.7058 569.86 539.17 23.87 1023 14.7175 609.26 573.60 24.68 1024 14.7292 602.15 566.40 24.54 1025 14.7408 566.76 516.67 23.81 1026 14.7525 496.51 440.35 22.28 1027 14.7642 410.64 357.41 20.26 1028 14.7758 334.21 282.31 18.28 1029 14.7875 268.47 224.12 16.38 1030 14.7992 222.18 182.97 14.91 1031 14.8108 188.07 156.63 13.71 1032 14.8225 166.59 140.80 12.91 1033 14.8342 150.93 131.48 12.29 1034 14.8458 140.51 125.79 11.85 1035 14.8575 133.54 121.94 11.56 1036 14.8692 128.59 119.15 11.34 1037 14.8808 125.34 116.96 11.20 1038 14.8925 123.48 115.21 11.11 1039 14.9042 120.71 113.89 10.99 1040 14.9158 119.76 113.13 10.94 1041 14.9275 120.08 115.20 10.96 1042 14.9392 120.66 119.98 10.98 1043 14.9508 124.65 128.17 11.16 1044 14.9625 131.49 140.98 11.47 1045 14.9742 144.85 162.32 12.04 1046 14.9858 170.54 196.07 13.06 1047 14.9975 209.25 243.53 14.47 1048 15.0092 270.73 304.56 16.45 1049 15.0208 341.19 373.77 18.47 1050 15.0325 411.08 440.13 20.28 1051 15.0442 463.37 488.04 21.53 1052 15.0558 483.90 503.06 22.00 1053 15.0675 463.69 481.56 21.53 1054 15.0792 403.64 433.01 20.09 1055 15.0908 334.15 372.74 18.28 1056 15.1025 274.52 315.05 16.57 1057 15.1142 242.55 269.48 15.57 1058 15.1258 234.73 240.21 15.32 1059 15.1375 240.40 227.44 15.50 1060 15.1492 257.86 229.65 16.06 1061 15.1608 284.43 245.82 16.87 1062 15.1725 319.78 276.83 17.88 1063 15.1842 365.22 324.51 19.11 1064 15.1958 422.56 388.57 20.56 1065 15.2075 494.26 463.38 22.23 1066 15.2192 565.61 536.42 23.78 1067 15.2308 618.66 589.23 24.87 1068 15.2425 637.38 603.28 25.25 1069 15.2542 610.90 572.20 24.72 1070 15.2658 552.18 507.27 23.50 1071 15.2775 466.67 427.80 21.60 1072 15.2892 379.26 350.68 19.47 1073 15.3008 309.73 286.58 17.60 1074 15.3125 252.29 239.63 15.88 1075 15.3242 216.28 209.18 14.71 1076 15.3358 191.94 191.53 13.85 1077 15.3475 178.05 185.49 13.34 1078 15.3592 170.25 182.41 13.05 1079 15.3708 166.00 182.97 12.88 1080 15.3825 167.09 185.18 12.93 1081 15.3942 170.91 190.92 13.07 1082 15.4058 181.63 202.64 13.48 1083 15.4175 196.93 223.38 14.03 1084 15.4292 227.10 258.23 15.07 1085 15.4408 276.92 310.39 16.64 1086 15.4525 353.25 380.80 18.79 1087 15.4642 454.70 465.28 21.32 1088 15.4758 565.02 553.82 23.77 1089 15.4875 665.68 627.81 25.80 1090 15.4992 730.65 667.68 27.03 1091 15.5108 751.80 659.99 27.42 1092 15.5225 735.52 608.93 27.12 1093 15.5342 588.22 533.06 24.25 1094 15.5458 467.62 453.51 21.62 1095 15.5575 385.03 387.65 19.62 1096 15.5692 337.69 347.43 18.38 1097 15.5808 328.21 341.86 18.12 1098 15.5925 354.15 378.09 18.82 1099 15.6042 420.30 462.49 20.50 1100 15.6158 538.96 599.02 23.22 1101 15.6275 719.13 785.77 26.82 1102 15.6392 944.56 1010.08 30.73 1103 15.6508 1189.19 1245.65 34.48 1104 15.6625 1407.27 1452.50 37.51 1105 15.6742 1577.47 1586.96 39.72 1106 15.6858 1634.71 1623.92 40.43 1107 15.6975 1578.85 1568.06 39.73 1108 15.7092 1413.55 1438.75 37.60 1109 15.7208 1219.42 1256.65 34.92 1110 15.7325 1010.84 1045.38 31.79 1111 15.7442 799.17 834.42 28.27 1112 15.7558 611.02 647.07 24.72 1113 15.7675 468.95 496.18 21.66 1114 15.7792 381.71 384.11 19.54 1115 15.7908 331.27 307.08 18.20 1116 15.8025 305.96 257.81 17.49 1117 15.8142 291.75 228.39 17.08 1118 15.8258 287.03 211.90 16.94 1119 15.8375 284.43 203.24 16.87 1120 15.8492 282.56 199.35 16.81 1121 15.8608 279.79 198.03 16.73 1122 15.8725 278.54 198.57 16.69 1123 15.8842 279.55 200.73 16.72 1124 15.8958 282.82 204.50 16.82 1125 15.9075 290.65 210.25 17.05 1126 15.9192 301.30 218.45 17.36 1127 15.9308 321.20 231.23 17.92 1128 15.9425 350.13 252.59 18.71 1129 15.9542 391.95 289.52 19.80 1130 15.9658 458.55 355.10 21.41 1131 15.9775 555.24 466.33 23.56 1132 15.9892 712.58 643.28 26.69 1133 16.0008 939.66 902.44 30.65 1134 16.0125 1261.95 1246.35 35.52 1135 16.0242 1642.98 1653.00 40.53 1136 16.0358 2040.51 2069.06 45.17 1137 16.0475 2363.18 2405.01 48.61 1138 16.0592 2518.12 2558.21 50.18 1139 16.0708 2456.54 2469.61 49.56 1140 16.0825 2210.34 2176.16 47.01 1141 16.0942 1791.17 1777.20 42.32 1142 16.1058 1371.15 1368.93 37.03 1143 16.1175 1014.59 1016.85 31.85 1144 16.1292 775.18 754.57 27.84 1145 16.1408 649.64 590.47 25.49 1146 16.1525 606.16 517.08 24.62 1147 16.1642 633.53 519.64 25.17 1148 16.1758 704.65 581.38 26.55 1149 16.1875 816.99 683.78 28.58 1150 16.1992 933.69 805.12 30.56 1151 16.2108 1040.30 919.00 32.25 1152 16.2225 1113.78 996.61 33.37 1153 16.2342 1123.26 1015.32 33.51 1154 16.2458 1077.28 974.25 32.82 1155 16.2575 980.71 892.65 31.32 1156 16.2692 874.18 797.07 29.57 1157 16.2808 784.09 707.79 28.00 1158 16.2925 712.62 634.11 26.69 1159 16.3042 664.92 574.70 25.79 1160 16.3158 620.25 522.33 24.90 1161 16.3275 563.56 471.39 23.74 1162 16.3392 492.99 421.70 22.20 1163 16.3508 412.64 376.31 20.31 1164 16.3625 352.64 338.43 18.78 1165 16.3742 311.26 310.34 17.64 1166 16.3858 293.29 293.53 17.13 1167 16.3975 287.60 289.69 16.96 1168 16.4092 299.50 300.35 17.31 1169 16.4208 324.92 329.80 18.03 1170 16.4325 372.87 377.19 19.31 1171 16.4442 436.02 438.84 20.88 1172 16.4558 505.20 505.63 22.48 1173 16.4675 564.87 565.33 23.77 1174 16.4792 606.26 601.53 24.62 1175 16.4908 612.59 602.13 24.75 1176 16.5025 585.73 566.68 24.20 1177 16.5142 514.90 507.16 22.69 1178 16.5258 434.64 440.40 20.85 1179 16.5375 363.41 381.61 19.06 1180 16.5492 314.64 341.69 17.74 1181 16.5608 293.26 326.30 17.12 1182 16.5725 294.45 335.97 17.16 1183 16.5842 313.33 366.97 17.70 1184 16.5958 342.95 412.54 18.52 1185 16.6075 379.74 463.52 19.49 1186 16.6192 422.46 510.65 20.55 1187 16.6308 469.40 547.13 21.67 1188 16.6425 511.73 571.41 22.62 1189 16.6542 546.81 584.92 23.38 1190 16.6658 572.56 588.35 23.93 1191 16.6775 588.85 581.55 24.27 1192 16.6892 586.32 567.26 24.21 1193 16.7008 567.62 554.46 23.82 1194 16.7125 548.92 556.10 23.43 1195 16.7242 553.18 582.84 23.52 1196 16.7358 600.10 637.88 24.50 1197 16.7475 710.59 714.21 26.66 1198 16.7592 816.87 793.70 28.58 1199 16.7708 915.17 849.03 30.25 1200 16.7825 940.69 850.86 30.67 1201 16.7942 895.20 795.66 29.92 1202 16.8058 770.27 695.91 27.75 1203 16.8175 606.33 577.18 24.62 1204 16.8292 454.04 461.47 21.31 1205 16.8408 336.81 363.00 18.35 1206 16.8525 261.89 287.80 16.18 1207 16.8642 218.35 235.93 14.78 1208 16.8758 194.07 203.90 13.93 1209 16.8875 182.46 186.87 13.51 1210 16.8992 180.33 180.04 13.43 1211 16.9108 182.74 179.10 13.52 1212 16.9225 187.66 180.34 13.70 1213 16.9342 189.92 180.54 13.78 1214 16.9458 190.20 177.32 13.79 1215 16.9575 184.49 169.89 13.58 1216 16.9692 172.82 159.20 13.15 1217 16.9808 157.82 147.01 12.56 1218 16.9925 143.33 134.29 11.97 1219 17.0042 133.21 123.67 11.54 1220 17.0158 125.81 115.07 11.22 1221 17.0275 119.59 108.61 10.94 1222 17.0392 116.20 104.07 10.78 1223 17.0508 113.98 101.05 10.68 1224 17.0625 111.27 99.20 10.55 1225 17.0742 108.60 98.26 10.42 1226 17.0858 107.56 97.84 10.37 1227 17.0975 105.64 98.31 10.28 1228 17.1092 103.35 99.38 10.17 1229 17.1208 101.57 100.96 10.08 1230 17.1325 101.42 102.90 10.07 1231 17.1442 100.48 105.39 10.02 1232 17.1558 99.36 107.90 9.97 1233 17.1675 99.25 110.62 9.96 1234 17.1792 100.29 113.37 10.01 1235 17.1908 102.76 116.42 10.14 1236 17.2025 105.15 119.96 10.25 1237 17.2142 108.63 123.85 10.42 1238 17.2258 111.82 127.56 10.57 1239 17.2375 114.80 130.28 10.71 1240 17.2492 116.28 131.24 10.78 1241 17.2608 115.52 129.77 10.75 1242 17.2725 113.60 127.18 10.66 1243 17.2842 110.67 124.13 10.52 1244 17.2958 108.99 121.91 10.44 1245 17.3075 109.44 121.73 10.46 1246 17.3192 111.46 124.69 10.56 1247 17.3308 118.92 131.71 10.90 1248 17.3425 130.76 143.18 11.44 1249 17.3542 146.41 158.87 12.10 1250 17.3658 165.01 177.63 12.85 1251 17.3775 186.29 197.23 13.65 1252 17.3892 204.15 214.47 14.29 1253 17.4008 216.07 225.57 14.70 1254 17.4125 217.64 228.29 14.75 1255 17.4242 209.43 221.90 14.47 1256 17.4358 190.26 208.14 13.79 1257 17.4475 169.81 190.38 13.03 1258 17.4592 150.54 171.29 12.27 1259 17.4708 138.65 153.88 11.77 1260 17.4825 129.96 140.45 11.40 1261 17.4942 127.16 131.80 11.28 1262 17.5058 126.40 128.19 11.24 1263 17.5175 129.53 129.39 11.38 1264 17.5292 135.09 134.75 11.62 1265 17.5408 143.97 142.56 12.00 1266 17.5525 154.95 153.14 12.45 1267 17.5642 165.60 163.97 12.87 1268 17.5758 177.27 173.20 13.31 1269 17.5875 185.02 179.17 13.60 1270 17.5992 188.28 180.83 13.72 1271 17.6108 188.73 177.90 13.74 1272 17.6225 182.73 171.01 13.52 1273 17.6342 173.49 161.63 13.17 1274 17.6458 162.10 151.46 12.73 1275 17.6575 150.43 141.93 12.27 1276 17.6692 140.98 133.83 11.87 1277 17.6808 132.69 127.39 11.52 1278 17.6925 127.83 122.49 11.31 1279 17.7042 124.78 118.82 11.17 1280 17.7158 120.27 116.19 10.97 1281 17.7275 119.02 114.28 10.91 1282 17.7392 117.03 113.12 10.82 1283 17.7508 116.79 112.41 10.81 1284 17.7625 115.64 112.20 10.75 1285 17.7742 115.33 112.47 10.74 1286 17.7858 115.21 113.15 10.73 1287 17.7975 115.29 114.25 10.74 1288 17.8092 117.43 115.84 10.84 1289 17.8208 119.37 118.08 10.93 1290 17.8325 122.01 121.01 11.05 1291 17.8442 125.12 125.24 11.19 1292 17.8558 128.34 131.49 11.33 1293 17.8675 134.00 141.24 11.58 1294 17.8792 140.83 156.60 11.87 1295 17.8908 153.41 180.25 12.39 1296 17.9025 174.11 215.00 13.20 1297 17.9142 208.64 262.86 14.44 1298 17.9258 262.21 323.89 16.19 1299 17.9375 340.49 395.13 18.45 1300 17.9492 428.82 475.89 20.71 1301 17.9608 513.56 544.63 22.66 1302 17.9725 582.45 594.33 24.13 1303 17.9842 618.29 613.71 24.87 1304 17.9958 620.38 597.64 24.91 1305 18.0075 559.48 550.82 23.65 1306 18.0192 467.62 484.25 21.62 1307 18.0308 360.26 410.61 18.98 1308 18.0425 280.70 340.27 16.75 1309 18.0542 228.87 280.29 15.13 1310 18.0658 197.34 233.99 14.05 1311 18.0775 182.86 202.07 13.52 1312 18.0892 177.64 182.68 13.33 1313 18.1008 176.75 173.04 13.29 1314 18.1125 180.89 170.66 13.45 1315 18.1242 187.12 173.09 13.68 1316 18.1358 195.87 178.31 14.00 1317 18.1475 205.31 184.82 14.33 1318 18.1592 215.41 191.58 14.68 1319 18.1708 225.73 198.17 15.02 1320 18.1825 236.92 205.01 15.39 1321 18.1942 251.21 213.73 15.85 1322 18.2058 269.97 227.12 16.43 1323 18.2175 294.88 248.43 17.17 1324 18.2292 327.61 280.16 18.10 1325 18.2408 372.88 323.41 19.31 1326 18.2525 421.96 376.38 20.54 1327 18.2642 477.28 434.43 21.85 1328 18.2758 530.16 489.92 23.03 1329 18.2875 567.79 533.12 23.83 1330 18.2992 591.82 554.59 24.33 1331 18.3108 589.38 549.23 24.28 1332 18.3225 566.99 519.31 23.81 1333 18.3342 528.17 473.17 22.98 1334 18.3458 474.41 420.70 21.78 1335 18.3575 430.81 370.42 20.76 1336 18.3692 386.32 327.97 19.65 1337 18.3808 353.09 295.69 18.79 1338 18.3925 329.42 273.01 18.15 1339 18.4042 308.88 257.46 17.58 1340 18.4158 295.47 246.06 17.19 1341 18.4275 282.58 236.46 16.81 1342 18.4392 270.64 227.54 16.45 1343 18.4508 260.88 219.35 16.15 1344 18.4625 251.55 212.45 15.86 1345 18.4742 249.68 207.82 15.80 1346 18.4858 250.71 206.71 15.83 1347 18.4975 257.81 210.57 16.06 1348 18.5092 272.12 220.80 16.50 1349 18.5208 292.85 238.55 17.11 1350 18.5325 325.61 264.44 18.04 1351 18.5442 364.59 298.38 19.09 1352 18.5558 412.85 338.29 20.32 1353 18.5675 467.75 381.35 21.63 1354 18.5792 517.86 423.22 22.76 1355 18.5908 563.02 459.10 23.73 1356 18.6025 590.86 484.77 24.31 1357 18.6142 600.84 497.67 24.51 1358 18.6258 594.46 498.20 24.38 1359 18.6375 570.95 490.09 23.89 1360 18.6492 538.11 478.78 23.20 1361 18.6608 509.29 468.73 22.57 1362 18.6725 486.42 462.36 22.05 1363 18.6842 477.77 459.56 21.86 1364 18.6958 475.02 458.45 21.80 1365 18.7075 478.58 456.95 21.88 1366 18.7192 484.00 454.50 22.00 1367 18.7308 489.05 452.98 22.11 1368 18.7425 501.76 456.26 22.40 1369 18.7542 525.30 469.18 22.92 1370 18.7658 572.89 496.02 23.94 1371 18.7775 645.33 539.71 25.40 1372 18.7892 752.56 601.37 27.43 1373 18.8008 877.41 680.61 29.62 1374 18.8125 1019.18 776.84 31.92 1375 18.8242 1173.62 891.28 34.26 1376 18.8358 1334.19 1030.03 36.53 1377 18.8475 1506.52 1209.12 38.81 1378 18.8592 1676.37 1453.51 40.94 1379 18.8708 1882.86 1794.85 43.39 1380 18.8825 2155.89 2264.73 46.43 1381 18.8942 2539.77 2888.33 50.40 1382 18.9058 3095.29 3676.23 55.64 1383 18.9175 3842.01 4617.91 61.98 1384 18.9292 4888.50 5673.07 69.92 1385 18.9408 6243.37 6770.52 79.01 1386 18.9525 7835.54 7808.76 88.52 1387 18.9642 9421.64 8665.18 97.07 1388 18.9758 10588.60 9217.67 102.90 1389 18.9875 11094.10 9372.52 105.33 1390 18.9992 10681.20 9099.21 103.35 1391 19.0108 9479.46 8443.00 97.36 1392 19.0225 7791.22 7505.45 88.27 1393 19.0342 6124.33 6409.96 78.26 1394 19.0458 4681.04 5274.21 68.42 1395 19.0575 3575.68 4192.82 59.80 1396 19.0692 2744.20 3232.69 52.39 1397 19.0808 2116.81 2430.73 46.01 1398 19.0925 1657.41 1797.03 40.71 1399 19.1042 1315.92 1321.57 36.28 1400 19.1158 1062.62 981.92 32.60 1401 19.1275 878.87 750.29 29.65 1402 19.1392 741.34 599.06 27.23 1403 19.1508 643.43 504.41 25.37 1404 19.1625 569.27 447.64 23.86 1405 19.1742 514.27 414.97 22.68 1406 19.1858 477.28 398.00 21.85 1407 19.1975 448.74 390.65 21.18 1408 19.2092 431.47 389.08 20.77 1409 19.2208 418.57 390.28 20.46 1410 19.2325 409.79 391.57 20.24 1411 19.2442 402.52 390.55 20.06 1412 19.2558 393.95 385.84 19.85 1413 19.2675 379.06 377.23 19.47 1414 19.2792 359.84 365.51 18.97 1415 19.2908 342.41 352.61 18.50 1416 19.3025 329.55 341.11 18.15 1417 19.3142 320.48 333.95 17.90 1418 19.3258 320.33 333.90 17.90 1419 19.3375 328.62 341.81 18.13 1420 19.3492 346.39 357.54 18.61 1421 19.3608 368.64 378.70 19.20 1422 19.3725 391.59 400.98 19.79 1423 19.3842 414.28 418.53 20.35 1424 19.3958 422.25 425.32 20.55 1425 19.4075 420.26 417.65 20.50 1426 19.4192 400.78 396.36 20.02 1427 19.4308 368.63 366.04 19.20 1428 19.4425 332.05 332.46 18.22 1429 19.4542 291.97 300.64 17.09 1430 19.4658 261.92 274.16 16.18 1431 19.4775 239.66 255.16 15.48 1432 19.4892 228.52 244.26 15.12 1433 19.5008 225.09 240.43 15.00 1434 19.5125 229.79 242.61 15.16 1435 19.5242 239.92 248.65 15.49 1436 19.5358 252.42 256.37 15.89 1437 19.5475 264.45 263.55 16.26 1438 19.5592 276.86 268.27 16.64 1439 19.5708 284.08 269.25 16.85 1440 19.5825 288.12 266.35 16.97 1441 19.5942 286.16 260.86 16.92 1442 19.6058 280.39 254.24 16.75 1443 19.6175 272.91 248.10 16.52 1444 19.6292 267.06 243.33 16.34 1445 19.6408 260.70 240.20 16.15 1446 19.6525 255.32 238.21 15.98 1447 19.6642 249.25 236.45 15.79 1448 19.6758 242.87 233.88 15.58 1449 19.6875 234.96 229.90 15.33 1450 19.6992 226.11 224.64 15.04 1451 19.7108 215.82 218.81 14.69 1452 19.7225 205.32 213.20 14.33 1453 19.7342 199.05 208.71 14.11 1454 19.7458 193.08 205.98 13.90 1455 19.7575 188.76 204.87 13.74 1456 19.7692 187.47 205.17 13.69 1457 19.7808 187.53 206.24 13.69 1458 19.7925 187.04 207.52 13.68 1459 19.8042 188.92 208.58 13.74 1460 19.8158 188.64 209.23 13.73 1461 19.8275 188.57 209.89 13.73 1462 19.8392 189.88 211.42 13.78 1463 19.8508 193.79 214.92 13.92 1464 19.8625 201.05 221.31 14.18 1465 19.8742 211.42 231.68 14.54 1466 19.8858 227.31 246.73 15.08 1467 19.8975 248.14 266.12 15.75 1468 19.9092 275.29 288.96 16.59 1469 19.9208 303.67 313.55 17.43 1470 19.9325 335.60 337.36 18.32 1471 19.9442 360.56 357.30 18.99 1472 19.9558 376.36 370.12 19.40 1473 19.9675 381.16 373.22 19.52 1474 19.9792 375.99 365.58 19.39 1475 19.9908 353.46 348.39 18.80 1476 20.0025 319.40 324.59 17.87 1477 20.0142 279.54 297.73 16.72 1478 20.0258 243.71 271.12 15.61 1479 20.0375 215.35 241.72 14.67 1480 20.0492 193.66 222.55 13.92 1481 20.0608 178.88 208.86 13.37 1482 20.0725 170.09 200.69 13.04 1483 20.0842 165.20 197.86 12.85 1484 20.0958 165.66 199.91 12.87 1485 20.1075 170.53 206.04 13.06 1486 20.1192 177.19 215.61 13.31 1487 20.1308 188.97 227.82 13.75 1488 20.1425 202.16 241.92 14.22 1489 20.1542 214.99 257.17 14.66 1490 20.1658 227.66 273.34 15.09 1491 20.1775 240.99 290.53 15.52 1492 20.1892 252.85 309.62 15.90 1493 20.2008 268.50 332.06 16.39 1494 20.2125 289.91 359.30 17.03 1495 20.2242 318.87 392.44 17.86 1496 20.2358 361.13 429.51 19.00 1497 20.2475 407.92 468.00 20.20 1498 20.2592 458.08 503.18 21.40 1499 20.2708 499.17 529.00 22.34 1500 20.2825 522.91 540.34 22.87 1501 20.2942 527.87 533.85 22.98 1502 20.3058 504.04 510.50 22.45 1503 20.3175 455.62 475.09 21.35 1504 20.3292 392.80 434.16 19.82 1505 20.3408 338.40 394.23 18.40 1506 20.3525 293.56 360.79 17.13 1507 20.3642 271.00 337.56 16.46 1508 20.3758 264.86 326.28 16.27 1509 20.3875 269.98 326.62 16.43 1510 20.3992 286.68 336.43 16.93 1511 20.4108 307.58 352.12 17.54 1512 20.4225 331.24 369.26 18.20 1513 20.4342 351.23 383.17 18.74 1514 20.4458 363.01 389.85 19.05 1515 20.4575 366.73 386.93 19.15 1516 20.4692 357.05 374.42 18.90 1517 20.4808 334.41 354.50 18.29 1518 20.4925 309.29 330.48 17.59 1519 20.5042 280.61 305.89 16.75 1520 20.5158 256.14 283.47 16.00 1521 20.5275 238.53 265.10 15.44 1522 20.5392 226.19 251.68 15.04 1523 20.5508 221.49 243.24 14.88 1524 20.5625 221.07 239.20 14.87 1525 20.5742 223.46 238.73 14.95 1526 20.5858 227.35 241.08 15.08 1527 20.5975 233.23 245.70 15.27 1528 20.6092 242.50 252.26 15.57 1529 20.6208 253.95 260.90 15.94 1530 20.6325 267.63 271.90 16.36 1531 20.6442 285.67 285.67 16.90 1532 20.6558 306.81 302.24 17.52 1533 20.6675 334.90 320.98 18.30 1534 20.6792 363.21 340.31 19.06 1535 20.6908 391.26 357.86 19.78 1536 20.7025 413.38 370.82 20.33 1537 20.7142 424.82 376.55 20.61 1538 20.7258 423.31 373.50 20.57 1539 20.7375 407.63 361.76 20.19 1540 20.7492 376.91 343.42 19.41 1541 20.7608 338.94 320.38 18.41 1542 20.7725 298.27 295.93 17.27 1543 20.7842 261.09 272.58 16.16 1544 20.7958 233.03 252.09 15.27 1545 20.8075 212.17 235.49 14.57 1546 20.8192 197.41 223.11 14.05 1547 20.8308 188.01 214.69 13.71 1548 20.8425 181.65 209.64 13.48 1549 20.8542 178.03 207.33 13.34 1550 20.8658 177.25 207.09 13.31 1551 20.8775 176.12 208.31 13.27 1552 20.8892 178.58 210.38 13.36 1553 20.9008 181.54 213.10 13.47 1554 20.9125 184.97 216.10 13.60 1555 20.9242 187.91 219.14 13.71 1556 20.9358 189.57 222.63 13.77 1557 20.9475 192.37 227.04 13.87 1558 20.9592 195.48 233.29 13.98 1559 20.9708 199.94 242.45 14.14 1560 20.9825 208.97 255.46 14.46 1561 20.9942 224.95 272.92 15.00 1562 21.0058 249.21 295.04 15.79 1563 21.0175 282.28 321.56 16.80 1564 21.0292 318.48 351.90 17.85 1565 21.0408 357.08 385.27 18.90 1566 21.0525 397.91 425.44 19.95 1567 21.0642 436.76 463.83 20.90 1568 21.0758 475.76 505.47 21.81 1569 21.0875 516.10 551.48 22.72 1570 21.0992 557.82 602.47 23.62 1571 21.1108 610.97 657.36 24.72 1572 21.1225 673.18 712.66 25.95 1573 21.1342 736.30 762.20 27.13 1574 21.1458 796.20 797.42 28.22 1575 21.1575 830.88 809.89 28.83 1576 21.1692 835.38 794.68 28.90 1577 21.1808 801.53 753.15 28.31 1578 21.1925 726.18 691.78 26.95 1579 21.2042 634.19 619.15 25.18 1580 21.2158 529.53 543.43 23.01 1581 21.2275 436.93 471.34 20.90 1582 21.2392 363.92 407.43 19.08 1583 21.2508 310.22 353.98 17.61 1584 21.2625 275.48 311.95 16.60 1585 21.2742 250.41 280.33 15.82 1586 21.2858 235.30 257.44 15.34 1587 21.2975 225.63 241.25 15.02 1588 21.3092 218.88 229.79 14.79 1589 21.3208 215.35 221.34 14.67 1590 21.3325 210.73 214.62 14.52 1591 21.3442 206.54 208.83 14.37 1592 21.3558 202.57 203.45 14.23 1593 21.3675 196.80 198.41 14.03 1594 21.3792 192.78 193.76 13.88 1595 21.3908 186.55 189.61 13.66 1596 21.4025 183.05 186.06 13.53 1597 21.4142 180.19 183.21 13.42 1598 21.4258 176.74 180.96 13.29 1599 21.4375 175.85 179.56 13.26 1600 21.4492 173.88 178.83 13.19 1601 21.4608 172.21 178.72 13.12 1602 21.4725 172.05 179.19 13.12 1603 21.4842 171.26 180.17 13.09 1604 21.4958 172.00 182.01 13.11 1605 21.5075 172.91 184.29 13.15 1606 21.5192 174.19 187.02 13.20 1607 21.5308 177.19 190.26 13.31 1608 21.5425 181.01 194.15 13.45 1609 21.5542 185.86 199.07 13.63 1610 21.5658 192.77 205.60 13.88 1611 21.5775 199.26 214.66 14.12 1612 21.5892 210.85 227.61 14.52 1613 21.6008 226.47 245.88 15.05 1614 21.6125 246.57 271.25 15.70 1615 21.6242 273.14 305.23 16.53 1616 21.6358 306.91 348.69 17.52 1617 21.6475 354.54 401.38 18.83 1618 21.6592 409.57 461.17 20.24 1619 21.6708 477.36 524.21 21.85 1620 21.6825 546.19 584.63 23.37 1621 21.6942 605.95 635.01 24.62 1622 21.7058 652.63 667.76 25.55 1623 21.7175 675.71 676.95 25.99 1624 21.7292 667.14 661.58 25.83 1625 21.7408 633.93 625.84 25.18 1626 21.7525 577.14 577.16 24.02 1627 21.7642 508.10 523.35 22.54 1628 21.7758 444.65 470.69 21.09 1629 21.7875 391.24 423.47 19.78 1630 21.7992 352.20 383.87 18.77 1631 21.8108 325.88 352.27 18.05 1632 21.8225 307.59 327.79 17.54 1633 21.8342 295.83 309.17 17.20 1634 21.8458 289.27 295.20 17.01 1635 21.8575 283.35 284.91 16.83 1636 21.8692 280.70 277.59 16.75 1637 21.8808 280.14 272.70 16.74 1638 21.8925 281.77 269.82 16.79 1639 21.9042 286.83 268.47 16.94 1640 21.9158 293.86 268.25 17.14 1641 21.9275 300.92 268.70 17.35 1642 21.9392 310.48 269.64 17.62 1643 21.9508 317.19 271.04 17.81 1644 21.9625 326.81 273.10 18.08 1645 21.9742 340.01 276.23 18.44 1646 21.9858 353.42 280.83 18.80 1647 21.9975 373.64 288.35 19.33 1648 22.0092 398.18 296.78 19.95 1649 22.0208 426.65 307.14 20.66 1650 22.0325 459.74 319.17 21.44 1651 22.0442 496.11 332.57 22.27 1652 22.0558 537.63 347.18 23.19 1653 22.0675 581.31 363.31 24.11 1654 22.0792 626.53 382.60 25.03 1655 22.0908 677.36 408.05 26.03 1656 22.1025 738.69 444.57 27.18 1657 22.1142 807.18 498.98 28.41 1658 22.1258 894.45 581.56 29.91 1659 22.1375 1001.50 703.46 31.65 1660 22.1492 1143.99 878.36 33.82 1661 22.1608 1319.22 1120.88 36.32 1662 22.1725 1543.16 1445.76 39.28 1663 22.1842 1821.29 1865.46 42.68 1664 22.1958 2168.03 2387.62 46.56 1665 22.2075 2611.13 3012.66 51.10 1666 22.2192 3158.48 3730.30 56.20 1667 22.2308 3862.91 4519.11 62.15 1668 22.2425 4738.51 5344.08 68.84 1669 22.2542 5806.15 6158.66 76.20 1670 22.2658 6955.99 6906.83 83.40 1671 22.2775 8041.61 7526.65 89.68 1672 22.2892 8895.68 7958.84 94.32 1673 22.3008 9328.49 8156.46 96.58 1674 22.3125 9269.56 8096.22 96.28 1675 22.3242 8682.46 7786.02 93.18 1676 22.3358 7661.01 7262.10 87.53 1677 22.3475 6530.10 6579.27 80.81 1678 22.3592 5368.85 5798.79 73.27 1679 22.3708 4397.11 4980.10 66.31 1680 22.3825 3600.55 4174.43 60.00 1681 22.3942 2939.60 3421.80 54.22 1682 22.4058 2425.48 2750.09 49.25 1683 22.4175 2001.72 2174.04 44.74 1684 22.4292 1661.89 1698.22 40.77 1685 22.4408 1386.94 1318.46 37.24 1686 22.4525 1162.87 1024.87 34.10 1687 22.4642 981.87 804.38 31.33 1688 22.4758 841.91 643.26 29.02 1689 22.4875 722.33 528.20 26.88 1690 22.4992 630.30 447.75 25.11 1691 22.5108 557.81 392.62 23.62 1692 22.5225 498.36 355.68 22.32 1693 22.5342 452.86 331.83 21.28 1694 22.5458 415.47 317.51 20.38 1695 22.5575 386.70 310.49 19.66 1696 22.5692 366.64 309.33 19.15 1697 22.5808 351.01 313.09 18.74 1698 22.5925 343.14 321.03 18.52 1699 22.6042 343.91 332.35 18.54 1700 22.6158 348.76 346.03 18.68 1701 22.6275 357.88 360.80 18.92 1702 22.6392 367.86 375.11 19.18 1703 22.6508 375.87 387.31 19.39 1704 22.6625 383.34 395.79 19.58 1705 22.6742 386.12 399.54 19.65 1706 22.6858 383.01 397.91 19.57 1707 22.6975 371.38 392.20 19.27 1708 22.7092 353.72 382.95 18.81 1709 22.7208 335.61 371.28 18.32 1710 22.7325 319.10 358.31 17.86 1711 22.7442 302.57 345.24 17.39 1712 22.7558 290.74 333.50 17.05 1713 22.7675 279.92 323.70 16.73 1714 22.7792 271.68 316.95 16.48 # 12. 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 _refln_d_spacing 2 0 0 33.68 55.06 8.45 o 5.206540 1 0 1 0.16 22.32 3.43 o 4.814093 0 1 1 7251.75 8321.63 114.88 o 4.371363 2 1 0 4947.51 4673.83 67.31 o 4.252641 1 1 1 130.69 104.17 4.16 o 4.030613 2 0 1 4390.77 4195.54 62.83 o 3.757803 0 2 0 4650.47 3311.84 57.09 o 3.685531 2 1 1 96.27 93.66 4.00 o 3.347849 2 2 0 1878.22 1891.59 36.88 o 3.008147 1 2 1 963.91 1120.50 20.30 o 2.926408 3 0 1 570.35 657.38 11.95 o 2.924429 3 1 1 415.76 520.45 7.65 o 2.718305 0 0 2 15724.85 19731.53 290.11 o 2.714559 2 2 1 22444.16 23260.88 309.12 o 2.631244 1 0 2 2340.70 2412.83 32.06 o 2.626771 4 0 0 19701.78 16728.75 240.61 o 2.603270 1 1 2 1295.83 1325.10 25.32 o 2.474351 4 1 0 216.04 204.13 2.93 o 2.454679 2 0 2 1.07 0.49 0.03 o 2.407047 3 2 1 688.51 784.91 11.66 o 2.290853 2 1 2 5632.87 6426.08 95.29 o 2.288136 0 3 1 1713.16 1531.74 22.71 o 2.238457 4 1 1 5908.63 5254.30 77.36 o 2.236686 2 3 0 4925.14 4051.29 64.29 o 2.222025 1 3 1 291.52 416.60 12.09 o 2.188464 0 2 2 775.14 1153.82 33.30 o 2.185682 1 2 2 875.62 806.41 16.43 o 2.139069 3 0 2 1470.26 1343.21 26.94 o 2.138296 4 2 0 967.73 809.01 18.44 o 2.126321 2 3 1 16.80 16.51 0.23 o 2.056453 3 1 2 0.06 0.06 0.00 o 2.053630 2 2 2 294.96 283.00 3.93 o 2.015307 4 2 1 22.93 10.56 0.43 o 1.979887 5 0 1 184.65 60.97 6.98 o 1.944461 3 3 1 375.74 338.75 5.44 o 1.881194 5 1 1 420.64 380.42 6.09 o 1.880142 4 0 2 11263.29 10163.60 162.96 o 1.878902 3 2 2 143.75 108.18 1.84 o 1.849543 0 4 0 24766.71 18502.43 306.04 o 1.842765 4 1 2 255.38 101.45 7.08 o 1.820683 1 3 2 469.82 455.94 10.33 o 1.794388 4 3 0 777.09 993.48 18.63 o 1.786842 1 0 3 199.96 299.26 4.67 o 1.782980 0 1 3 6747.08 6171.21 81.05 o 1.757512 2 4 0 13.95 14.54 0.23 o 1.737169 6 0 0 0.33 0.33 0.01 o 1.735513 1 1 3 107.94 110.79 1.60 o 1.733002 1 4 1 0.35 0.36 0.01 o 1.720990 5 2 1 57.80 59.03 0.83 o 1.719782 2 3 2 4595.77 4708.85 66.83 o 1.719435 2 0 3 2445.43 2760.35 46.16 o 1.709390 4 3 1 2298.21 2594.14 44.87 o 1.697280 6 1 0 5014.23 4930.81 88.95 o 1.689320 4 2 2 1977.38 1943.55 43.54 o 1.673924 2 1 3 253.36 237.24 5.37 o 1.665199 2 4 1 2093.75 1944.63 40.91 o 1.654534 6 0 1 1585.69 1480.70 31.30 o 1.653104 5 0 2 335.34 313.37 6.62 o 1.652350 6 1 1 2.27 2.48 0.05 o 1.613037 3 3 2 152.66 167.00 3.41 o 1.612999 5 1 2 287.55 314.54 6.40 o 1.612336 1 2 3 1147.60 1292.41 27.59 o 1.605024 3 0 3 2894.54 3259.79 69.58 o 1.604698 6 2 0 4141.42 3679.05 86.95 o 1.570137 3 1 3 404.60 363.89 8.47 o 1.567971 3 4 1 233.75 239.14 5.30 o 1.559058 2 2 3 3005.13 3326.70 69.90 o 1.550713 5 3 1 96.93 101.46 2.06 o 1.524752 0 4 2 6694.90 7007.88 142.03 o 1.524650 1 4 2 856.62 824.66 12.64 o 1.508565 6 2 1 4879.38 4698.80 72.16 o 1.508325 5 2 2 2175.88 2095.35 32.17 o 1.507752 4 4 0 8468.17 8223.06 126.39 o 1.504073 4 3 2 11.46 12.20 0.34 o 1.492519 4 0 3 37.35 50.76 1.37 o 1.485935 3 2 3 645.65 651.19 9.43 o 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1.086567 3 5 3 83.66 82.16 1.74 o 1.085629 9 2 1 266.51 296.03 8.31 o 1.081756 4 3 4 262.31 316.95 8.64 o 1.080825 1 0 5 497.93 669.87 18.32 o 1.079968 0 1 5 2702.80 2993.64 48.68 o 1.074231 2 4 4 4.63 4.52 0.06 o 1.069535 6 0 4 8.61 8.56 0.12 o 1.069148 1 1 5 3.75 3.78 0.05 o 1.068560 3 6 2 40.40 40.19 0.53 o 1.065221 7 4 2 94.69 93.57 1.24 o 1.064743 9 0 2 0.00 0.00 0.00 < 1.064362 8 4 0 1111.53 1089.37 14.39 o 1.063160 2 0 5 2368.55 2321.32 30.66 o 1.062954 8 3 2 47.44 48.44 0.64 o 1.059056 6 1 4 1131.94 1152.82 15.40 o 1.058076 8 0 3 278.05 270.39 3.67 o 1.056696 9 1 2 17.70 17.00 0.26 o 1.053436 2 1 5 77.17 81.75 1.35 o 1.052071 4 5 3 2142.55 2017.10 48.99 o 1.046546 8 1 3 809.32 751.48 18.55 o 1.046002 8 4 1 1287.47 1133.04 30.29 o 1.043344 3 4 4 1.00 0.87 0.02 o 1.042396 10 0 0 42.80 36.35 1.09 o 1.041308