#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:24:55 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1248 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000037.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000037 loop_ _publ_author_name 'Ngala, J. Katana' 'Alia, Shaun' 'Dobley, Arthur' 'Crisostomo, Vincent Mark B.' 'Suib, Steven L.' _publ_section_title ; Characterization and Electrocatalytic Behavior of Layered Li2MnO3and Its Acid-Treated Form ; _journal_issue 2 _journal_name_full 'Chemistry of Materials' _journal_page_first 229 _journal_page_last 234 _journal_paper_doi 10.1021/cm0616937 _journal_volume 19 _journal_year 2007 _chemical_formula_sum 'Li1.33 Mn0.67 O2' _chemical_formula_weight 77.88 _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _audit_creation_date 2006-06-04T23:27 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2006-06-04T23:27 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 109.141(15) _cell_angle_gamma 90.0 _cell_formula_units_Z 6 _cell_length_a 4.9407(7) _cell_length_b 8.5277(6) _cell_length_c 5.0184(6) _cell_volume 199.75(4) _computing_structure_refinement GSAS _diffrn_detector ?'Ge' _diffrn_measurement_device_type ?"XDS_Scintag2000" _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 0.85614 _exptl_absorpt_correction_T_min 0.38222 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.22207 0.70000 Correction is not refined. ; _pd_block_id 2006-06-04T23:27|LI2MN_S5|Katana_Ngala|xds_scintag2000 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 90.0 _pd_meas_2theta_range_min 10.0 _pd_meas_number_of_points 4001 _pd_phase_name 'from C:/Documents and Settings/John Ngala/My Documents/Refinement/' _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 90.0 _pd_proc_2theta_range_min 10.0 _pd_proc_info_datetime 2006-06-04T23:27:08 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 260.366 2: -272.660 3: 119.266 4: -26.1880 5: -16.9489 6: 28.4539 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 493.708 #2(GV) = 112.796 #3(GW) = 1.732 #4(LX) = 13.997 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 3.3008 #8(shft) = -4.8846 #9(GP) = 0.000 #10(stec)= 73.40 #11(ptec)= -4.57 #12(sfec)= 0.00 #13(L11) = 0.773 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = -0.063 #17(L13) = 0.011 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.1082 _pd_proc_ls_prof_wR_expected 0.0464 _pd_proc_ls_prof_wR_factor 0.1485 _pd_proc_number_of_points 4001 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.20 _refine_ls_matrix_type full _refine_ls_number_parameters 7 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.11392 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.092 _reflns_d_resolution_low 4.741 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min -4 _reflns_number_total 181 _cod_data_source_file cm0616937si20060720_115543.cif _cod_data_source_block LI2MN_S5_publ _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4000037 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z -1 -x,-y,-z -2 +x,-y,+z 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,+z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Mn Mn1 0.0 0.16369 0.0 0.8 Uiso 0.025 4 Li Li1 0.0 0.5 0.0 0.6 Uiso 0.025 2 Li Li2 0.0 0.0 0.5 1.0 Uiso 0.025 2 Li Li3 0.0 0.69324 0.5 1.0 Uiso 0.025 4 O O1 0.19544 0.0 0.22331 1.0 Uiso 0.025 4 O O2 0.27277 0.31284 0.23333 1.0 Uiso 0.025 8 Mn Mn2 0.0 0.5 0.0 0.4 Uiso 0.025 2 Li Li4 0.0 0.16369 0.0 0.2 Uiso 0.025 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Mn 4.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 International_Tables_Vol_C Li 8.0 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 International_Tables_Vol_C O 12.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 CuK\a~1~ 1 1.544400 0.500 CuK\a~2~ 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Li1 Mn1 Li1 121.063(7) 101_445 . 101_545 N Li1 Mn1 Li3 118.154(13) 101_445 . -1_565 N Li1 Mn1 Li3 87.616(11) 101_445 . -1_566 N Li1 Mn1 O1 84.858(10) 101_445 . 1_555 N Li1 Mn1 O1 49.289(7) 101_445 . 2_555 N Li1 Mn1 O2 138.970(6) 101_445 . 1_555 N Li1 Mn1 O2 83.693(10) 101_445 . 2_555 N Li1 Mn1 O2 138.604(7) 101_445 . -101_555 N Li1 Mn1 O2 49.803(7) 101_445 . -102_455 N Li1 Mn1 Li4 60.532(4) 101_445 . -1_555 N Li1 Mn1 Li3 87.616(11) 101_545 . -1_565 N Li1 Mn1 Li3 118.154(13) 101_545 . -1_566 N Li1 Mn1 O1 49.289(7) 101_545 . 1_555 N Li1 Mn1 O1 84.858(10) 101_545 . 2_555 N Li1 Mn1 O2 83.693(10) 101_545 . 1_555 N Li1 Mn1 O2 138.971(6) 101_545 . 2_555 N Li1 Mn1 O2 49.803(7) 101_545 . -101_555 N Li1 Mn1 O2 138.604(7) 101_545 . -102_455 N Li1 Mn1 Li4 60.532(4) 101_545 . -1_555 N Li3 Mn1 Li3 128.138(6) -1_565 . -1_566 N Li3 Mn1 O1 136.081(6) -1_565 . 1_555 N Li3 Mn1 O1 86.510(9) -1_565 . 2_555 N Li3 Mn1 O2 92.935(11) -1_565 . 1_555 N Li3 Mn1 O2 51.383(8) -1_565 . 2_555 N Li3 Mn1 O2 38.477(7) -1_565 . -101_555 N Li3 Mn1 O2 133.610(7) -1_565 . -102_455 N Li3 Mn1 Li4 115.9309(31) -1_565 . -1_555 N Li3 Mn1 O1 86.510(9) -1_566 . 1_555 N Li3 Mn1 O1 136.081(6) -1_566 . 2_555 N Li3 Mn1 O2 51.383(8) -1_566 . 1_555 N Li3 Mn1 O2 92.935(11) -1_566 . 2_555 N Li3 Mn1 O2 133.610(7) -1_566 . -101_555 N Li3 Mn1 O2 38.477(7) -1_566 . -102_455 N Li3 Mn1 Li4 115.9309(31) -1_566 . -1_555 N O1 Mn1 O1 82.120(12) 1_555 . 2_555 N O1 Mn1 O2 90.445(12) 1_555 . 1_555 N O1 Mn1 O2 168.5503(14) 1_555 . 2_555 N O1 Mn1 O2 99.081(7) 1_555 . -101_555 N O1 Mn1 O2 90.155(7) 1_555 . -102_455 N O1 Mn1 Li4 41.060(6) 1_555 . -1_555 N O1 Mn1 O2 168.5503(14) 2_555 . 1_555 N O1 Mn1 O2 90.445(12) 2_555 . 2_555 N O1 Mn1 O2 90.155(7) 2_555 . -101_555 N O1 Mn1 O2 99.081(7) 2_555 . -102_455 N O1 Mn1 Li4 41.060(6) 2_555 . -1_555 N O2 Mn1 O2 98.151(12) 1_555 . 2_555 N O2 Mn1 O2 82.398(8) 1_555 . -101_555 N O2 Mn1 O2 89.588(8) 1_555 . -102_455 N O2 Mn1 Li4 130.924(6) 1_555 . -1_555 N O2 Mn1 O2 89.588(8) 2_555 . -101_555 N O2 Mn1 O2 82.398(8) 2_555 . -102_455 N O2 Mn1 Li4 130.924(6) 2_555 . -1_555 N O2 Mn1 O2 167.7777(18) -101_555 . -102_455 N O2 Mn1 Li4 96.1111(9) -101_555 . -1_555 N O2 Mn1 Li4 96.1111(9) -102_455 . -1_555 N Mn1 Li1 Mn1 121.063(7) 101_455 . 101_555 N Mn1 Li1 Mn1 58.937(7) 101_455 . -101_345 N Mn1 Li1 Mn1 180.0 101_455 . -101_445 N Mn1 Li1 Li2 60.205(9) 101_455 . 101_454 N Mn1 Li1 Li2 119.795(9) 101_455 . 101_555 N Mn1 Li1 Li3 88.199(11) 101_455 . 1_554 N Mn1 Li1 Li3 59.425(12) 101_455 . 1_555 N Mn1 Li1 Li3 120.575(12) 101_455 . -1_565 N Mn1 Li1 Li3 91.801(11) 101_455 . -1_566 N Mn1 Li1 O1 40.725(6) 101_455 . 101_455 N Mn1 Li1 O1 139.275(6) 101_455 . 102_555 N Mn1 Li1 O2 138.522(6) 101_455 . 1_555 N Mn1 Li1 O2 88.575(10) 101_455 . 2_555 N Mn1 Li1 O2 41.478(6) 101_455 . -1_565 N Mn1 Li1 O2 91.425(10) 101_455 . -2_565 N Mn1 Li1 Li4 119.468(4) 101_455 . 1_555 N Mn1 Li1 Li4 60.532(4) 101_455 . -1_565 N Mn1 Li1 Li4 0.0 101_455 . 101_455 N Mn1 Li1 Li4 121.063(7) 101_455 . 101_555 N Mn1 Li1 Li4 58.937(7) 101_455 . -101_455 N Mn1 Li1 Li4 180.0 101_455 . -101_555 N Mn1 Li1 Mn1 179.972 101_555 . -101_345 N Mn1 Li1 Mn1 58.937(7) 101_555 . -101_445 N Mn1 Li1 Li2 119.795(9) 101_555 . 101_454 N Mn1 Li1 Li2 60.205(9) 101_555 . 101_555 N Mn1 Li1 Li3 59.425(12) 101_555 . 1_554 N Mn1 Li1 Li3 88.199(11) 101_555 . 1_555 N Mn1 Li1 Li3 91.801(11) 101_555 . -1_565 N Mn1 Li1 Li3 120.575(12) 101_555 . -1_566 N Mn1 Li1 O1 139.275(6) 101_555 . 101_455 N Mn1 Li1 O1 40.725(6) 101_555 . 102_555 N Mn1 Li1 O2 88.575(10) 101_555 . 1_555 N Mn1 Li1 O2 138.522(6) 101_555 . 2_555 N Mn1 Li1 O2 91.425(10) 101_555 . -1_565 N Mn1 Li1 O2 41.478(6) 101_555 . -2_565 N Mn1 Li1 Li4 119.468(4) 101_555 . 1_555 N Mn1 Li1 Li4 60.532(4) 101_555 . -1_565 N Mn1 Li1 Li4 121.063(7) 101_555 . 101_455 N Mn1 Li1 Li4 0.0 101_555 . 101_555 N Mn1 Li1 Li4 179.972 101_555 . -101_455 N Mn1 Li1 Li4 58.937(7) 101_555 . -101_555 N Mn1 Li1 Mn1 121.063(7) -101_345 . -101_445 N Mn1 Li1 Li2 60.205(9) -101_455 . 101_454 N Mn1 Li1 Li2 119.795(9) -101_455 . 101_555 N Mn1 Li1 Li3 120.575(12) -101_455 . 1_554 N Mn1 Li1 Li3 91.801(11) -101_455 . 1_555 N Mn1 Li1 Li3 88.199(11) -101_455 . -1_565 N Mn1 Li1 Li3 59.425(12) -101_455 . -1_566 N Mn1 Li1 O1 40.725(6) -101_455 . 101_455 N Mn1 Li1 O1 139.275(6) -101_455 . 102_555 N Mn1 Li1 O2 91.425(10) -101_455 . 1_555 N Mn1 Li1 O2 41.478(6) -101_455 . 2_555 N Mn1 Li1 O2 88.575(10) -101_455 . -1_565 N Mn1 Li1 O2 138.522(6) -101_455 . -2_565 N Mn1 Li1 Li4 60.532(4) -101_455 . 1_555 N Mn1 Li1 Li4 119.468(4) -101_455 . -1_565 N Mn1 Li1 Li4 58.937(7) -101_455 . 101_455 N Mn1 Li1 Li4 179.972 -101_455 . 101_555 N Mn1 Li1 Li4 0.0 -101_455 . -101_455 N Mn1 Li1 Li4 121.063(7) -101_455 . -101_555 N Mn1 Li1 Li2 119.795(9) -101_555 . 101_454 N Mn1 Li1 Li2 60.205(9) -101_555 . 101_555 N Mn1 Li1 Li3 91.801(11) -101_555 . 1_554 N Mn1 Li1 Li3 120.575(12) -101_555 . 1_555 N Mn1 Li1 Li3 59.425(12) -101_555 . -1_565 N Mn1 Li1 Li3 88.199(11) -101_555 . -1_566 N Mn1 Li1 O1 139.275(6) -101_555 . 101_455 N Mn1 Li1 O1 40.725(6) -101_555 . 102_555 N Mn1 Li1 O2 41.478(6) -101_555 . 1_555 N Mn1 Li1 O2 91.425(10) -101_555 . 2_555 N Mn1 Li1 O2 138.522(6) -101_555 . -1_565 N Mn1 Li1 O2 88.575(10) -101_555 . -2_565 N Mn1 Li1 Li4 60.532(4) -101_555 . 1_555 N Mn1 Li1 Li4 119.468(4) -101_555 . -1_565 N Mn1 Li1 Li4 180.0 -101_555 . 101_455 N Mn1 Li1 Li4 58.937(7) -101_555 . 101_555 N Mn1 Li1 Li4 121.063(7) -101_555 . -101_455 N Mn1 Li1 Li4 0.0 -101_555 . -101_555 N Li2 Li1 Li2 179.9802 101_454 . 101_555 N Li2 Li1 Li3 60.529(9) 101_454 . 1_554 N Li2 Li1 Li3 119.471(9) 101_454 . 1_555 N Li2 Li1 Li3 60.528(9) 101_454 . -1_565 N Li2 Li1 Li3 119.471(9) 101_454 . -1_566 N Li2 Li1 O1 84.686(11) 101_454 . 101_455 N Li2 Li1 O1 95.314(11) 101_454 . 102_555 N Li2 Li1 O2 132.278(6) 101_454 . 1_555 N Li2 Li1 O2 47.722(6) 101_454 . 2_555 N Li2 Li1 O2 47.722(6) 101_454 . -1_565 N Li2 Li1 O2 132.278(6) 101_454 . -2_565 N Li2 Li1 Li4 90.0 101_454 . 1_555 N Li2 Li1 Li4 90.0 101_454 . -1_565 N Li2 Li1 Li4 60.205(9) 101_454 . 101_455 N Li2 Li1 Li4 119.795(9) 101_454 . 101_555 N Li2 Li1 Li4 60.205(9) 101_454 . -101_455 N Li2 Li1 Li4 119.795(9) 101_454 . -101_555 N Li2 Li1 Li3 119.471(9) 101_555 . 1_554 N Li2 Li1 Li3 60.528(9) 101_555 . 1_555 N Li2 Li1 Li3 119.471(9) 101_555 . -1_565 N Li2 Li1 Li3 60.529(9) 101_555 . -1_566 N Li2 Li1 O1 95.314(11) 101_555 . 101_455 N Li2 Li1 O1 84.686(11) 101_555 . 102_555 N Li2 Li1 O2 47.722(6) 101_555 . 1_555 N Li2 Li1 O2 132.278(6) 101_555 . 2_555 N Li2 Li1 O2 132.278(6) 101_555 . -1_565 N Li2 Li1 O2 47.722(6) 101_555 . -2_565 N Li2 Li1 Li4 90.0 101_555 . 1_555 N Li2 Li1 Li4 90.0 101_555 . -1_565 N Li2 Li1 Li4 119.795(9) 101_555 . 101_455 N Li2 Li1 Li4 60.205(9) 101_555 . 101_555 N Li2 Li1 Li4 119.795(9) 101_555 . -101_455 N Li2 Li1 Li4 60.205(9) 101_555 . -101_555 N Li3 Li1 Li3 113.412(7) 1_554 . 1_555 N Li3 Li1 Li3 66.588(7) 1_554 . -1_565 N Li3 Li1 Li3 180.0 1_554 . -1_566 N Li3 Li1 O1 128.848(7) 1_554 . 101_455 N Li3 Li1 O1 51.152(7) 1_554 . 102_555 N Li3 Li1 O2 133.253(7) 1_554 . 1_555 N Li3 Li1 O2 97.067(10) 1_554 . 2_555 N Li3 Li1 O2 46.746(7) 1_554 . -1_565 N Li3 Li1 O2 82.933(10) 1_554 . -2_565 N Li3 Li1 Li4 123.294(4) 1_554 . 1_555 N Li3 Li1 Li4 56.706(4) 1_554 . -1_565 N Li3 Li1 Li4 88.199(11) 1_554 . 101_455 N Li3 Li1 Li4 59.425(12) 1_554 . 101_555 N Li3 Li1 Li4 120.575(12) 1_554 . -101_455 N Li3 Li1 Li4 91.801(11) 1_554 . -101_555 N Li3 Li1 Li3 179.972 1_555 . -1_565 N Li3 Li1 Li3 66.588(7) 1_555 . -1_566 N Li3 Li1 O1 51.152(7) 1_555 . 101_455 N Li3 Li1 O1 128.848(7) 1_555 . 102_555 N Li3 Li1 O2 97.067(10) 1_555 . 1_555 N Li3 Li1 O2 133.253(7) 1_555 . 2_555 N Li3 Li1 O2 82.933(10) 1_555 . -1_565 N Li3 Li1 O2 46.746(7) 1_555 . -2_565 N Li3 Li1 Li4 123.294(4) 1_555 . 1_555 N Li3 Li1 Li4 56.706(4) 1_555 . -1_565 N Li3 Li1 Li4 59.425(12) 1_555 . 101_455 N Li3 Li1 Li4 88.199(11) 1_555 . 101_555 N Li3 Li1 Li4 91.801(11) 1_555 . -101_455 N Li3 Li1 Li4 120.575(12) 1_555 . -101_555 N Li3 Li1 Li3 113.412(7) -1_565 . -1_566 N Li3 Li1 O1 128.848(7) -1_565 . 101_455 N Li3 Li1 O1 51.152(7) -1_565 . 102_555 N Li3 Li1 O2 82.933(10) -1_565 . 1_555 N Li3 Li1 O2 46.746(7) -1_565 . 2_555 N Li3 Li1 O2 97.067(10) -1_565 . -1_565 N Li3 Li1 O2 133.253(7) -1_565 . -2_565 N Li3 Li1 Li4 56.706(4) -1_565 . 1_555 N Li3 Li1 Li4 123.294(4) -1_565 . -1_565 N Li3 Li1 Li4 120.575(12) -1_565 . 101_455 N Li3 Li1 Li4 91.801(11) -1_565 . 101_555 N Li3 Li1 Li4 88.199(11) -1_565 . -101_455 N Li3 Li1 Li4 59.425(12) -1_565 . -101_555 N Li3 Li1 O1 51.152(7) -1_566 . 101_455 N Li3 Li1 O1 128.848(7) -1_566 . 102_555 N Li3 Li1 O2 46.746(7) -1_566 . 1_555 N Li3 Li1 O2 82.933(10) -1_566 . 2_555 N Li3 Li1 O2 133.253(7) -1_566 . -1_565 N Li3 Li1 O2 97.067(10) -1_566 . -2_565 N Li3 Li1 Li4 56.706(4) -1_566 . 1_555 N Li3 Li1 Li4 123.294(4) -1_566 . -1_565 N Li3 Li1 Li4 91.801(11) -1_566 . 101_455 N Li3 Li1 Li4 120.575(12) -1_566 . 101_555 N Li3 Li1 Li4 59.425(12) -1_566 . -101_455 N Li3 Li1 Li4 88.199(11) -1_566 . -101_555 N O1 Li1 O1 179.9802 101_455 . 102_555 N O1 Li1 O2 97.805(7) 101_455 . 1_555 N O1 Li1 O2 82.195(7) 101_455 . 2_555 N O1 Li1 O2 82.195(7) 101_455 . -1_565 N O1 Li1 O2 97.805(7) 101_455 . -2_565 N O1 Li1 Li4 90.0 101_455 . 1_555 N O1 Li1 Li4 90.0 101_455 . -1_565 N O1 Li1 Li4 40.725(6) 101_455 . 101_455 N O1 Li1 Li4 139.275(6) 101_455 . 101_555 N O1 Li1 Li4 40.725(6) 101_455 . -101_455 N O1 Li1 Li4 139.275(6) 101_455 . -101_555 N O1 Li1 O2 82.195(7) 102_555 . 1_555 N O1 Li1 O2 97.805(7) 102_555 . 2_555 N O1 Li1 O2 97.805(7) 102_555 . -1_565 N O1 Li1 O2 82.195(7) 102_555 . -2_565 N O1 Li1 Li4 90.0 102_555 . 1_555 N O1 Li1 Li4 90.0 102_555 . -1_565 N O1 Li1 Li4 139.275(6) 102_555 . 101_455 N O1 Li1 Li4 40.725(6) 102_555 . 101_555 N O1 Li1 Li4 139.275(6) 102_555 . -101_455 N O1 Li1 Li4 40.725(6) 102_555 . -101_555 N O2 Li1 O2 85.182(12) 1_555 . 2_555 N O2 Li1 O2 180.0 1_555 . -1_565 N O2 Li1 O2 94.818(12) 1_555 . -2_565 N O2 Li1 Li4 42.591(6) 1_555 . 1_555 N O2 Li1 Li4 137.409(6) 1_555 . -1_565 N O2 Li1 Li4 138.522(6) 1_555 . 101_455 N O2 Li1 Li4 88.575(10) 1_555 . 101_555 N O2 Li1 Li4 91.425(10) 1_555 . -101_455 N O2 Li1 Li4 41.478(6) 1_555 . -101_555 N O2 Li1 O2 94.818(12) 2_555 . -1_565 N O2 Li1 O2 180.0 2_555 . -2_565 N O2 Li1 Li4 42.591(6) 2_555 . 1_555 N O2 Li1 Li4 137.409(6) 2_555 . -1_565 N O2 Li1 Li4 88.575(10) 2_555 . 101_455 N O2 Li1 Li4 138.522(6) 2_555 . 101_555 N O2 Li1 Li4 41.478(6) 2_555 . -101_455 N O2 Li1 Li4 91.425(10) 2_555 . -101_555 N O2 Li1 O2 85.182(12) -1_565 . -2_565 N O2 Li1 Li4 137.409(6) -1_565 . 1_555 N O2 Li1 Li4 42.591(6) -1_565 . -1_565 N O2 Li1 Li4 41.478(6) -1_565 . 101_455 N O2 Li1 Li4 91.425(10) -1_565 . 101_555 N O2 Li1 Li4 88.575(10) -1_565 . -101_455 N O2 Li1 Li4 138.522(6) -1_565 . -101_555 N O2 Li1 Li4 137.409(6) -2_565 . 1_555 N O2 Li1 Li4 42.591(6) -2_565 . -1_565 N O2 Li1 Li4 91.425(10) -2_565 . 101_455 N O2 Li1 Li4 41.478(6) -2_565 . 101_555 N O2 Li1 Li4 138.522(6) -2_565 . -101_455 N O2 Li1 Li4 88.575(10) -2_565 . -101_555 N Li4 Li1 Li4 180.0 1_555 . -1_565 N Li4 Li1 Li4 119.468(4) 1_555 . 101_455 N Li4 Li1 Li4 119.468(4) 1_555 . 101_555 N Li4 Li1 Li4 60.532(4) 1_555 . -101_455 N Li4 Li1 Li4 60.532(4) 1_555 . -101_555 N Li4 Li1 Li4 60.532(4) -1_565 . 101_455 N Li4 Li1 Li4 60.532(4) -1_565 . 101_555 N Li4 Li1 Li4 119.468(4) -1_565 . -101_455 N Li4 Li1 Li4 119.468(4) -1_565 . -101_555 N Li4 Li1 Li4 121.063(7) 101_455 . 101_555 N Li4 Li1 Li4 58.937(7) 101_455 . -101_455 N Li4 Li1 Li4 180.0 101_455 . -101_555 N Li4 Li1 Li4 179.972 101_555 . -101_455 N Li4 Li1 Li4 58.937(7) 101_555 . -101_555 N Li4 Li1 Li4 121.063(7) -101_455 . -101_555 N Li1 Li2 Li1 179.9802 101_445 . 101_546 N Li1 Li2 Li3 90.0 101_445 . 1_545 N Li1 Li2 Li3 90.0 101_445 . -1_566 N Li1 Li2 Li3 61.654(9) 101_445 . 101_445 N Li1 Li2 Li3 118.346(9) 101_445 . 101_545 N Li1 Li2 Li3 61.654(9) 101_445 . -101_456 N Li1 Li2 Li3 118.346(9) 101_445 . -101_556 N Li1 Li2 O1 82.088(11) 101_445 . 1_555 N Li1 Li2 O1 97.912(11) 101_445 . 2_556 N Li1 Li2 O2 48.313(6) 101_445 . 101_445 N Li1 Li2 O2 131.687(6) 101_445 . 102_546 N Li1 Li2 O2 131.687(6) 101_445 . -101_556 N Li1 Li2 O2 48.313(6) 101_445 . -102_455 N Li1 Li2 Li4 59.045(9) 101_445 . 1_555 N Li1 Li2 Li4 120.955(9) 101_445 . 1_556 N Li1 Li2 Li4 59.045(9) 101_445 . -1_555 N Li1 Li2 Li4 120.955(9) 101_445 . -1_556 N Li1 Li2 Li3 90.0 101_546 . 1_545 N Li1 Li2 Li3 90.0 101_546 . -1_566 N Li1 Li2 Li3 118.346(9) 101_546 . 101_445 N Li1 Li2 Li3 61.654(9) 101_546 . 101_545 N Li1 Li2 Li3 118.346(9) 101_546 . -101_456 N Li1 Li2 Li3 61.654(9) 101_546 . -101_556 N Li1 Li2 O1 97.912(11) 101_546 . 1_555 N Li1 Li2 O1 82.088(11) 101_546 . 2_556 N Li1 Li2 O2 131.687(6) 101_546 . 101_445 N Li1 Li2 O2 48.313(6) 101_546 . 102_546 N Li1 Li2 O2 48.313(6) 101_546 . -101_556 N Li1 Li2 O2 131.687(6) 101_546 . -102_455 N Li1 Li2 Li4 120.955(9) 101_546 . 1_555 N Li1 Li2 Li4 59.045(9) 101_546 . 1_556 N Li1 Li2 Li4 120.955(9) 101_546 . -1_555 N Li1 Li2 Li4 59.045(9) 101_546 . -1_556 N Li3 Li2 Li3 180.0 1_545 . -1_566 N Li3 Li2 Li3 123.705(4) 1_545 . 101_445 N Li3 Li2 Li3 123.705(4) 1_545 . 101_545 N Li3 Li2 Li3 56.294(4) 1_545 . -101_456 N Li3 Li2 Li3 56.294(4) 1_545 . -101_556 N Li3 Li2 O1 90.0 1_545 . 1_555 N Li3 Li2 O1 90.0 1_545 . 2_556 N Li3 Li2 O2 42.007(6) 1_545 . 101_445 N Li3 Li2 O2 42.007(6) 1_545 . 102_546 N Li3 Li2 O2 137.993(6) 1_545 . -101_556 N Li3 Li2 O2 137.993(6) 1_545 . -102_455 N Li3 Li2 Li4 119.0872(33) 1_545 . 1_555 N Li3 Li2 Li4 119.0872(33) 1_545 . 1_556 N Li3 Li2 Li4 60.9127(33) 1_545 . -1_555 N Li3 Li2 Li4 60.9127(33) 1_545 . -1_556 N Li3 Li2 Li3 56.294(4) -1_566 . 101_445 N Li3 Li2 Li3 56.294(4) -1_566 . 101_545 N Li3 Li2 Li3 123.705(4) -1_566 . -101_456 N Li3 Li2 Li3 123.705(4) -1_566 . -101_556 N Li3 Li2 O1 90.0 -1_566 . 1_555 N Li3 Li2 O1 90.0 -1_566 . 2_556 N Li3 Li2 O2 137.993(6) -1_566 . 101_445 N Li3 Li2 O2 137.993(6) -1_566 . 102_546 N Li3 Li2 O2 42.007(6) -1_566 . -101_556 N Li3 Li2 O2 42.007(6) -1_566 . -102_455 N Li3 Li2 Li4 60.9127(33) -1_566 . 1_555 N Li3 Li2 Li4 60.9127(33) -1_566 . 1_556 N Li3 Li2 Li4 119.0872(33) -1_566 . -1_555 N Li3 Li2 Li4 119.0872(33) -1_566 . -1_556 N Li3 Li2 Li3 112.589(8) 101_445 . 101_545 N Li3 Li2 Li3 67.411(8) 101_445 . -101_456 N Li3 Li2 Li3 179.972 101_445 . -101_556 N Li3 Li2 O1 127.679(8) 101_445 . 1_555 N Li3 Li2 O1 52.321(8) 101_445 . 2_556 N Li3 Li2 O2 98.480(11) 101_445 . 101_445 N Li3 Li2 O2 132.627(7) 101_445 . 102_546 N Li3 Li2 O2 81.520(11) 101_445 . -101_556 N Li3 Li2 O2 47.373(7) 101_445 . -102_455 N Li3 Li2 Li4 88.200(11) 101_445 . 1_555 N Li3 Li2 Li4 59.460(12) 101_445 . 1_556 N Li3 Li2 Li4 120.540(12) 101_445 . -1_555 N Li3 Li2 Li4 91.800(11) 101_445 . -1_556 N Li3 Li2 Li3 179.9802 101_545 . -101_456 N Li3 Li2 Li3 67.411(8) 101_545 . -101_556 N Li3 Li2 O1 52.321(8) 101_545 . 1_555 N Li3 Li2 O1 127.679(8) 101_545 . 2_556 N Li3 Li2 O2 132.627(7) 101_545 . 101_445 N Li3 Li2 O2 98.480(11) 101_545 . 102_546 N Li3 Li2 O2 47.373(7) 101_545 . -101_556 N Li3 Li2 O2 81.520(11) 101_545 . -102_455 N Li3 Li2 Li4 59.460(12) 101_545 . 1_555 N Li3 Li2 Li4 88.200(11) 101_545 . 1_556 N Li3 Li2 Li4 91.800(11) 101_545 . -1_555 N Li3 Li2 Li4 120.540(12) 101_545 . -1_556 N Li3 Li2 Li3 112.589(8) -101_456 . -101_556 N Li3 Li2 O1 127.679(8) -101_456 . 1_555 N Li3 Li2 O1 52.321(8) -101_456 . 2_556 N Li3 Li2 O2 47.373(7) -101_456 . 101_445 N Li3 Li2 O2 81.520(11) -101_456 . 102_546 N Li3 Li2 O2 132.627(7) -101_456 . -101_556 N Li3 Li2 O2 98.480(11) -101_456 . -102_455 N Li3 Li2 Li4 120.540(12) -101_456 . 1_555 N Li3 Li2 Li4 91.800(11) -101_456 . 1_556 N Li3 Li2 Li4 88.200(11) -101_456 . -1_555 N Li3 Li2 Li4 59.460(12) -101_456 . -1_556 N Li3 Li2 O1 52.321(8) -101_556 . 1_555 N Li3 Li2 O1 127.679(8) -101_556 . 2_556 N Li3 Li2 O2 81.520(11) -101_556 . 101_445 N Li3 Li2 O2 47.373(7) -101_556 . 102_546 N Li3 Li2 O2 98.480(11) -101_556 . -101_556 N Li3 Li2 O2 132.627(7) -101_556 . -102_455 N Li3 Li2 Li4 91.800(11) -101_556 . 1_555 N Li3 Li2 Li4 120.540(12) -101_556 . 1_556 N Li3 Li2 Li4 59.460(12) -101_556 . -1_555 N Li3 Li2 Li4 88.200(11) -101_556 . -1_556 N O1 Li2 O1 179.9802 1_555 . 2_556 N O1 Li2 O2 80.483(7) 1_555 . 101_445 N O1 Li2 O2 99.517(7) 1_555 . 102_546 N O1 Li2 O2 99.517(7) 1_555 . -101_556 N O1 Li2 O2 80.483(7) 1_555 . -102_455 N O1 Li2 Li4 39.597(5) 1_555 . 1_555 N O1 Li2 Li4 140.403(5) 1_555 . 1_556 N O1 Li2 Li4 39.597(5) 1_555 . -1_555 N O1 Li2 Li4 140.403(5) 1_555 . -1_556 N O1 Li2 O2 99.517(7) 2_556 . 101_445 N O1 Li2 O2 80.483(7) 2_556 . 102_546 N O1 Li2 O2 80.483(7) 2_556 . -101_556 N O1 Li2 O2 99.517(7) 2_556 . -102_455 N O1 Li2 Li4 140.403(5) 2_556 . 1_555 N O1 Li2 Li4 39.597(5) 2_556 . 1_556 N O1 Li2 Li4 140.403(5) 2_556 . -1_555 N O1 Li2 Li4 39.597(5) 2_556 . -1_556 N O2 Li2 O2 84.014(12) 101_445 . 102_546 N O2 Li2 O2 180.0 101_445 . -101_556 N O2 Li2 O2 95.986(12) 101_445 . -102_455 N O2 Li2 Li4 88.081(9) 101_445 . 1_555 N O2 Li2 Li4 139.108(6) 101_445 . 1_556 N O2 Li2 Li4 40.892(6) 101_445 . -1_555 N O2 Li2 Li4 91.919(9) 101_445 . -1_556 N O2 Li2 O2 95.986(12) 102_546 . -101_556 N O2 Li2 O2 180.0 102_546 . -102_455 N O2 Li2 Li4 139.108(6) 102_546 . 1_555 N O2 Li2 Li4 88.081(9) 102_546 . 1_556 N O2 Li2 Li4 91.919(9) 102_546 . -1_555 N O2 Li2 Li4 40.892(6) 102_546 . -1_556 N O2 Li2 O2 84.014(12) -101_556 . -102_455 N O2 Li2 Li4 91.919(9) -101_556 . 1_555 N O2 Li2 Li4 40.892(6) -101_556 . 1_556 N O2 Li2 Li4 139.108(6) -101_556 . -1_555 N O2 Li2 Li4 88.081(9) -101_556 . -1_556 N O2 Li2 Li4 40.892(6) -102_455 . 1_555 N O2 Li2 Li4 91.919(9) -102_455 . 1_556 N O2 Li2 Li4 88.081(9) -102_455 . -1_555 N O2 Li2 Li4 139.108(6) -102_455 . -1_556 N Li4 Li2 Li4 121.826(7) 1_555 . 1_556 N Li4 Li2 Li4 58.174(7) 1_555 . -1_555 N Li4 Li2 Li4 179.972 1_555 . -1_556 N Li4 Li2 Li4 179.9802 1_556 . -1_555 N Li4 Li2 Li4 58.174(7) 1_556 . -1_556 N Li4 Li2 Li4 121.826(7) -1_555 . -1_556 N Mn1 Li3 Mn1 128.138(6) -1_565 . -1_566 N Mn1 Li3 Li1 59.225(7) -1_565 . 1_555 N Mn1 Li3 Li1 172.6367(5) -1_565 . 1_556 N Mn1 Li3 Li2 64.0691(31) -1_565 . 1_565 N Mn1 Li3 Li2 119.207(12) -1_565 . 101_455 N Mn1 Li3 Li2 89.848(11) -1_565 . 101_555 N Mn1 Li3 Li3 96.604(12) -1_565 . -101_466 N Mn1 Li3 Li3 64.272(13) -1_565 . -101_566 N Mn1 Li3 O1 87.943(10) -1_565 . 101_455 N Mn1 Li3 O1 130.415(7) -1_565 . 102_556 N Mn1 Li3 O2 137.872(7) -1_565 . -1_566 N Mn1 Li3 O2 43.869(7) -1_565 . -2_565 N Mn1 Li3 O2 41.576(7) -1_565 . 101_455 N Mn1 Li3 O2 104.003(9) -1_565 . 102_556 N Mn1 Li3 Li4 0.0 -1_565 . -1_565 N Mn1 Li3 Li4 128.138(6) -1_565 . -1_566 N Mn1 Li3 Li4 60.705(9) -1_565 . 101_455 N Mn1 Li3 Li4 124.427(9) -1_565 . 101_556 N Mn1 Li3 Li1 172.6367(5) -1_566 . 1_555 N Mn1 Li3 Li1 59.225(7) -1_566 . 1_556 N Mn1 Li3 Li2 64.0691(31) -1_566 . 1_565 N Mn1 Li3 Li2 89.848(11) -1_566 . 101_455 N Mn1 Li3 Li2 119.207(12) -1_566 . 101_555 N Mn1 Li3 Li3 64.272(13) -1_566 . -101_466 N Mn1 Li3 Li3 96.604(12) -1_566 . -101_566 N Mn1 Li3 O1 130.415(7) -1_566 . 101_455 N Mn1 Li3 O1 87.943(10) -1_566 . 102_556 N Mn1 Li3 O2 43.869(7) -1_566 . -1_566 N Mn1 Li3 O2 137.872(7) -1_566 . -2_565 N Mn1 Li3 O2 104.003(9) -1_566 . 101_455 N Mn1 Li3 O2 41.576(7) -1_566 . 102_556 N Mn1 Li3 Li4 128.138(6) -1_566 . -1_565 N Mn1 Li3 Li4 0.0 -1_566 . -1_566 N Mn1 Li3 Li4 124.427(9) -1_566 . 101_455 N Mn1 Li3 Li4 60.705(9) -1_566 . 101_556 N Li1 Li3 Li1 113.412(7) 1_555 . 1_556 N Li1 Li3 Li2 123.294(4) 1_555 . 1_565 N Li1 Li3 Li2 85.606(10) 1_555 . 101_455 N Li1 Li3 Li2 57.818(12) 1_555 . 101_555 N Li1 Li3 Li3 117.095(12) 1_555 . -101_466 N Li1 Li3 Li3 86.854(11) 1_555 . -101_566 N Li1 Li3 O1 45.383(7) 1_555 . 101_455 N Li1 Li3 O1 86.191(10) 1_555 . 102_556 N Li1 Li3 O2 131.811(7) 1_555 . -1_566 N Li1 Li3 O2 46.156(6) 1_555 . -2_565 N Li1 Li3 O2 81.812(10) 1_555 . 101_455 N Li1 Li3 O2 141.056(6) 1_555 . 102_556 N Li1 Li3 Li4 59.225(7) 1_555 . -1_565 N Li1 Li3 Li4 172.6367(5) 1_555 . -1_566 N Li1 Li3 Li4 57.462(8) 1_555 . 101_455 N Li1 Li3 Li4 116.256(9) 1_555 . 101_556 N Li1 Li3 Li2 123.294(4) 1_556 . 1_565 N Li1 Li3 Li2 57.818(12) 1_556 . 101_455 N Li1 Li3 Li2 85.606(10) 1_556 . 101_555 N Li1 Li3 Li3 86.854(11) 1_556 . -101_466 N Li1 Li3 Li3 117.095(12) 1_556 . -101_566 N Li1 Li3 O1 86.191(10) 1_556 . 101_455 N Li1 Li3 O1 45.383(7) 1_556 . 102_556 N Li1 Li3 O2 46.156(6) 1_556 . -1_566 N Li1 Li3 O2 131.811(7) 1_556 . -2_565 N Li1 Li3 O2 141.056(6) 1_556 . 101_455 N Li1 Li3 O2 81.812(10) 1_556 . 102_556 N Li1 Li3 Li4 172.6367(5) 1_556 . -1_565 N Li1 Li3 Li4 59.225(7) 1_556 . -1_566 N Li1 Li3 Li4 116.256(9) 1_556 . 101_455 N Li1 Li3 Li4 57.462(8) 1_556 . 101_556 N Li2 Li3 Li2 123.705(4) 1_565 . 101_455 N Li2 Li3 Li2 123.705(4) 1_565 . 101_555 N Li2 Li3 Li3 68.6010(30) 1_565 . -101_466 N Li2 Li3 Li3 68.6010(30) 1_565 . -101_566 N Li2 Li3 O1 134.448(6) 1_565 . 101_455 N Li2 Li3 O1 134.448(6) 1_565 . 102_556 N Li2 Li3 O2 91.35800(20) 1_565 . -1_566 N Li2 Li3 O2 91.35800(20) 1_565 . -2_565 N Li2 Li3 O2 54.641(6) 1_565 . 101_455 N Li2 Li3 O2 54.641(6) 1_565 . 102_556 N Li2 Li3 Li4 64.0691(31) 1_565 . -1_565 N Li2 Li3 Li4 64.0691(31) 1_565 . -1_566 N Li2 Li3 Li4 94.9888(11) 1_565 . 101_455 N Li2 Li3 Li4 94.9888(11) 1_565 . 101_556 N Li2 Li3 Li2 112.589(8) 101_455 . 101_555 N Li2 Li3 Li3 55.105(7) 101_455 . -101_466 N Li2 Li3 Li3 167.6934(11) 101_455 . -101_566 N Li2 Li3 O1 40.572(6) 101_455 . 101_455 N Li2 Li3 O1 88.992(10) 101_455 . 102_556 N Li2 Li3 O2 46.210(7) 101_455 . -1_566 N Li2 Li3 O2 131.737(7) 101_455 . -2_565 N Li2 Li3 O2 89.905(11) 101_455 . 101_455 N Li2 Li3 O2 130.085(8) 101_455 . 102_556 N Li2 Li3 Li4 119.207(12) 101_455 . -1_565 N Li2 Li3 Li4 89.848(11) 101_455 . -1_566 N Li2 Li3 Li4 58.583(9) 101_455 . 101_455 N Li2 Li3 Li4 115.134(9) 101_455 . 101_556 N Li2 Li3 Li3 167.6934(11) 101_555 . -101_466 N Li2 Li3 Li3 55.105(7) 101_555 . -101_566 N Li2 Li3 O1 88.992(10) 101_555 . 101_455 N Li2 Li3 O1 40.572(6) 101_555 . 102_556 N Li2 Li3 O2 131.737(7) 101_555 . -1_566 N Li2 Li3 O2 46.210(7) 101_555 . -2_565 N Li2 Li3 O2 130.085(8) 101_555 . 101_455 N Li2 Li3 O2 89.905(11) 101_555 . 102_556 N Li2 Li3 Li4 89.848(11) 101_555 . -1_565 N Li2 Li3 Li4 119.207(12) 101_555 . -1_566 N Li2 Li3 Li4 115.134(9) 101_555 . 101_455 N Li2 Li3 Li4 58.583(9) 101_555 . 101_556 N Li3 Li3 Li3 137.202(6) -101_466 . -101_566 N Li3 Li3 O1 80.809(10) -101_466 . 101_455 N Li3 Li3 O1 132.123(7) -101_466 . 102_556 N Li3 Li3 O2 41.311(7) -101_466 . -1_566 N Li3 Li3 O2 140.213(7) -101_466 . -2_565 N Li3 Li3 O2 55.081(9) -101_466 . 101_455 N Li3 Li3 O2 98.634(11) -101_466 . 102_556 N Li3 Li3 Li4 96.604(12) -101_466 . -1_565 N Li3 Li3 Li4 64.272(13) -101_466 . -1_566 N Li3 Li3 Li4 60.155(10) -101_466 . 101_455 N Li3 Li3 Li4 124.132(10) -101_466 . 101_556 N Li3 Li3 O1 132.123(7) -101_566 . 101_455 N Li3 Li3 O1 80.809(10) -101_566 . 102_556 N Li3 Li3 O2 140.213(7) -101_566 . -1_566 N Li3 Li3 O2 41.311(7) -101_566 . -2_565 N Li3 Li3 O2 98.634(11) -101_566 . 101_455 N Li3 Li3 O2 55.081(9) -101_566 . 102_556 N Li3 Li3 Li4 64.272(13) -101_566 . -1_565 N Li3 Li3 Li4 96.604(12) -101_566 . -1_566 N Li3 Li3 Li4 124.132(10) -101_566 . 101_455 N Li3 Li3 Li4 60.155(10) -101_566 . 101_556 N O1 Li3 O1 91.104(12) 101_455 . 102_556 N O1 Li3 O2 86.641(8) 101_455 . -1_566 N O1 Li3 O2 91.456(8) 101_455 . -2_565 N O1 Li3 O2 80.347(12) 101_455 . 101_455 N O1 Li3 O2 168.0012(15) 101_455 . 102_556 N O1 Li3 Li4 87.943(10) 101_455 . -1_565 N O1 Li3 Li4 130.415(7) 101_455 . -1_566 N O1 Li3 Li4 39.604(5) 101_455 . 101_455 N O1 Li3 Li4 130.442(7) 101_455 . 101_556 N O1 Li3 O2 91.456(8) 102_556 . -1_566 N O1 Li3 O2 86.641(8) 102_556 . -2_565 N O1 Li3 O2 168.0012(15) 102_556 . 101_455 N O1 Li3 O2 80.347(12) 102_556 . 102_556 N O1 Li3 Li4 130.415(7) 102_556 . -1_565 N O1 Li3 Li4 87.943(10) 102_556 . -1_566 N O1 Li3 Li4 130.442(7) 102_556 . 101_455 N O1 Li3 Li4 39.604(5) 102_556 . 101_556 N O2 Li3 O2 177.2839(4) -1_566 . -2_565 N O2 Li3 O2 96.392(9) -1_566 . 101_455 N O2 Li3 O2 85.187(9) -1_566 . 102_556 N O2 Li3 Li4 137.872(7) -1_566 . -1_565 N O2 Li3 Li4 43.869(7) -1_566 . -1_566 N O2 Li3 Li4 90.365(11) -1_566 . 101_455 N O2 Li3 Li4 89.399(11) -1_566 . 101_556 N O2 Li3 O2 85.187(9) -2_565 . 101_455 N O2 Li3 O2 96.392(9) -2_565 . 102_556 N O2 Li3 Li4 43.869(7) -2_565 . -1_565 N O2 Li3 Li4 137.872(7) -2_565 . -1_566 N O2 Li3 Li4 89.399(11) -2_565 . 101_455 N O2 Li3 Li4 90.365(11) -2_565 . 101_556 N O2 Li3 O2 109.282(11) 101_455 . 102_556 N O2 Li3 Li4 41.576(7) 101_455 . -1_565 N O2 Li3 Li4 104.003(9) 101_455 . -1_566 N O2 Li3 Li4 40.793(7) 101_455 . 101_455 N O2 Li3 Li4 149.062(5) 101_455 . 101_556 N O2 Li3 Li4 104.003(9) 102_556 . -1_565 N O2 Li3 Li4 41.576(7) 102_556 . -1_566 N O2 Li3 Li4 149.062(5) 102_556 . 101_455 N O2 Li3 Li4 40.793(7) 102_556 . 101_556 N Li4 Li3 Li4 128.138(6) -1_565 . -1_566 N Li4 Li3 Li4 60.705(9) -1_565 . 101_455 N Li4 Li3 Li4 124.427(9) -1_565 . 101_556 N Li4 Li3 Li4 124.427(9) -1_566 . 101_455 N Li4 Li3 Li4 60.705(9) -1_566 . 101_556 N Li4 Li3 Li4 170.0223(21) 101_455 . 101_556 N Mn1 O1 Mn1 97.880(12) 1_555 . -1_555 N Mn1 O1 Li1 89.987(7) 1_555 . 101_545 N Mn1 O1 Li2 98.657(7) 1_555 . 1_555 N Mn1 O1 Li3 86.266(12) 1_555 . 101_545 N Mn1 O1 Li3 172.2663(11) 1_555 . -101_556 N Mn1 O1 Mn2 89.987(7) 1_555 . 101_545 N Mn1 O1 Li4 0.0 1_555 . 1_555 N Mn1 O1 Li4 97.880(12) 1_555 . -1_555 N Mn1 O1 Li1 89.987(7) -1_555 . 101_545 N Mn1 O1 Li2 98.657(7) -1_555 . 1_555 N Mn1 O1 Li3 172.2663(11) -1_555 . 101_545 N Mn1 O1 Li3 86.266(12) -1_555 . -101_556 N Mn1 O1 Mn2 89.987(7) -1_555 . 101_545 N Mn1 O1 Li4 97.880(12) -1_555 . 1_555 N Mn1 O1 Li4 0.0 -1_555 . -1_555 N Li1 O1 Li2 166.773(4) 101_545 . 1_555 N Li1 O1 Li3 83.465(8) 101_545 . 101_545 N Li1 O1 Li3 83.465(8) 101_545 . -101_556 N Li1 O1 Mn2 0.0 101_545 . 101_545 N Li1 O1 Li4 89.987(7) 101_545 . 1_555 N Li1 O1 Li4 89.987(7) 101_545 . -1_555 N Li2 O1 Li3 87.108(8) 1_555 . 101_545 N Li2 O1 Li3 87.108(8) 1_555 . -101_556 N Li2 O1 Mn2 166.773(4) 1_555 . 101_545 N Li2 O1 Li4 98.657(7) 1_555 . 1_555 N Li2 O1 Li4 98.657(7) 1_555 . -1_555 N Li3 O1 Li3 88.896(12) 101_545 . -101_556 N Li3 O1 Mn2 83.465(8) 101_545 . 101_545 N Li3 O1 Li4 86.266(12) 101_545 . 1_555 N Li3 O1 Li4 172.2663(11) 101_545 . -1_555 N Li3 O1 Mn2 83.465(8) -101_556 . 101_545 N Li3 O1 Li4 172.2663(11) -101_556 . 1_555 N Li3 O1 Li4 86.266(12) -101_556 . -1_555 N Mn2 O1 Li4 89.987(7) 101_545 . 1_555 N Mn2 O1 Li4 89.987(7) 101_545 . -1_555 N Li4 O1 Li4 97.880(12) 1_555 . -1_555 N Mn1 O2 Mn1 97.602(8) 1_555 . -101_445 N Mn1 O2 Li1 88.333(12) 1_555 . 1_555 N Mn1 O2 Li2 168.5562(16) 1_555 . 101_555 N Mn1 O2 Li3 84.747(8) 1_555 . -1_566 N Mn1 O2 Li3 102.836(12) 1_555 . 101_545 N Mn1 O2 Mn2 88.333(12) 1_555 . 1_555 N Mn1 O2 Li4 0.0 1_555 . 1_555 N Mn1 O2 Li4 97.602(8) 1_555 . -101_555 N Mn1 O2 Li1 88.719(7) -101_445 . 1_555 N Mn1 O2 Li2 90.693(7) -101_555 . 101_555 N Mn1 O2 Li3 175.1432(7) -101_555 . -1_566 N Mn1 O2 Li3 99.947(9) -101_555 . 101_545 N Mn1 O2 Mn2 88.719(7) -101_555 . 1_555 N Mn1 O2 Li4 97.602(8) -101_555 . 1_555 N Mn1 O2 Li4 0.0 -101_555 . -101_555 N Li1 O2 Li2 83.965(12) 1_555 . 101_555 N Li1 O2 Li3 87.097(7) 1_555 . -1_566 N Li1 O2 Li3 164.7012(16) 1_555 . 101_545 N Li1 O2 Mn2 0.0 1_555 . 1_555 N Li1 O2 Li4 88.333(12) 1_555 . 1_555 N Li1 O2 Li4 88.719(7) 1_555 . -101_555 N Li2 O2 Li3 86.417(7) 101_555 . -1_566 N Li2 O2 Li3 83.352(12) 101_555 . 101_545 N Li2 O2 Mn2 83.965(12) 101_555 . 1_555 N Li2 O2 Li4 168.5562(16) 101_555 . 1_555 N Li2 O2 Li4 90.693(7) 101_555 . -101_555 N Li3 O2 Li3 83.608(9) -1_566 . 101_545 N Li3 O2 Mn2 87.097(7) -1_566 . 1_555 N Li3 O2 Li4 84.747(8) -1_566 . 1_555 N Li3 O2 Li4 175.1432(7) -1_566 . -101_555 N Li3 O2 Mn2 164.7012(16) 101_545 . 1_555 N Li3 O2 Li4 102.836(12) 101_545 . 1_555 N Li3 O2 Li4 99.947(9) 101_545 . -101_555 N Mn2 O2 Li4 88.333(12) 1_555 . 1_555 N Mn2 O2 Li4 88.719(7) 1_555 . -101_555 N Li4 O2 Li4 97.602(8) 1_555 . -101_555 N O1 Mn2 O1 179.9802 101_455 . 102_555 N O1 Mn2 O2 97.805(7) 101_455 . 1_555 N O1 Mn2 O2 82.195(7) 101_455 . 2_555 N O1 Mn2 O2 82.195(7) 101_455 . -1_565 N O1 Mn2 O2 97.805(7) 101_455 . -2_565 N O1 Mn2 Li4 40.725(6) 101_455 . 101_455 N O1 Mn2 Li4 139.275(6) 101_455 . 101_555 N O1 Mn2 Li4 40.725(6) 101_455 . -101_455 N O1 Mn2 Li4 139.275(6) 101_455 . -101_555 N O1 Mn2 O2 82.195(7) 102_555 . 1_555 N O1 Mn2 O2 97.805(7) 102_555 . 2_555 N O1 Mn2 O2 97.805(7) 102_555 . -1_565 N O1 Mn2 O2 82.195(7) 102_555 . -2_565 N O1 Mn2 Li4 139.275(6) 102_555 . 101_455 N O1 Mn2 Li4 40.725(6) 102_555 . 101_555 N O1 Mn2 Li4 139.275(6) 102_555 . -101_455 N O1 Mn2 Li4 40.725(6) 102_555 . -101_555 N O2 Mn2 O2 85.182(12) 1_555 . 2_555 N O2 Mn2 O2 180.0 1_555 . -1_565 N O2 Mn2 O2 94.818(12) 1_555 . -2_565 N O2 Mn2 Li4 138.522(6) 1_555 . 101_455 N O2 Mn2 Li4 88.575(10) 1_555 . 101_555 N O2 Mn2 Li4 91.425(10) 1_555 . -101_455 N O2 Mn2 Li4 41.478(6) 1_555 . -101_555 N O2 Mn2 O2 94.818(12) 2_555 . -1_565 N O2 Mn2 O2 180.0 2_555 . -2_565 N O2 Mn2 Li4 88.575(10) 2_555 . 101_455 N O2 Mn2 Li4 138.522(6) 2_555 . 101_555 N O2 Mn2 Li4 41.478(6) 2_555 . -101_455 N O2 Mn2 Li4 91.425(10) 2_555 . -101_555 N O2 Mn2 O2 85.182(12) -1_565 . -2_565 N O2 Mn2 Li4 41.478(6) -1_565 . 101_455 N O2 Mn2 Li4 91.425(10) -1_565 . 101_555 N O2 Mn2 Li4 88.575(10) -1_565 . -101_455 N O2 Mn2 Li4 138.522(6) -1_565 . -101_555 N O2 Mn2 Li4 91.425(10) -2_565 . 101_455 N O2 Mn2 Li4 41.478(6) -2_565 . 101_555 N O2 Mn2 Li4 138.522(6) -2_565 . -101_455 N O2 Mn2 Li4 88.575(10) -2_565 . -101_555 N Li4 Mn2 Li4 121.063(7) 101_455 . 101_555 N Li4 Mn2 Li4 58.937(7) 101_455 . -101_455 N Li4 Mn2 Li4 180.0 101_455 . -101_555 N Li4 Mn2 Li4 179.972 101_555 . -101_455 N Li4 Mn2 Li4 58.937(7) 101_555 . -101_555 N Li4 Mn2 Li4 121.063(7) -101_455 . -101_555 N Mn1 Li4 Li1 180.0 -1_555 . 1_555 N Mn1 Li4 Li1 60.532(4) -1_555 . 101_445 N Mn1 Li4 Li1 60.532(4) -1_555 . 101_545 N Mn1 Li4 Li2 60.9127(33) -1_555 . 1_554 N Mn1 Li4 Li2 60.9127(33) -1_555 . 1_555 N Mn1 Li4 Li3 115.9309(31) -1_555 . -1_565 N Mn1 Li4 Li3 115.9309(31) -1_555 . -1_566 N Mn1 Li4 Li3 94.9888(11) -1_555 . 101_444 N Mn1 Li4 Li3 94.9888(11) -1_555 . 101_545 N Mn1 Li4 O1 41.060(6) -1_555 . 1_555 N Mn1 Li4 O1 41.060(6) -1_555 . 2_555 N Mn1 Li4 O2 130.924(6) -1_555 . 1_555 N Mn1 Li4 O2 130.924(6) -1_555 . 2_555 N Mn1 Li4 O2 96.1111(9) -1_555 . -101_555 N Mn1 Li4 O2 96.1111(9) -1_555 . -102_455 N Mn1 Li4 Mn2 60.532(4) -1_555 . 101_445 N Mn1 Li4 Mn2 60.532(4) -1_555 . 101_545 N Mn1 Li4 Li4 0.0 -1_555 . -1_555 N Mn1 Li4 Li4 120.790(4) -1_555 . -101_455 N Mn1 Li4 Li4 120.790(4) -1_555 . -101_555 N Li1 Li4 Li1 119.468(4) 1_555 . 101_445 N Li1 Li4 Li1 119.468(4) 1_555 . 101_545 N Li1 Li4 Li2 119.0873(33) 1_555 . 1_554 N Li1 Li4 Li2 119.0873(33) 1_555 . 1_555 N Li1 Li4 Li3 64.0691(31) 1_555 . -1_565 N Li1 Li4 Li3 64.0691(31) 1_555 . -1_566 N Li1 Li4 Li3 85.0112(11) 1_555 . 101_444 N Li1 Li4 Li3 85.0111(11) 1_555 . 101_545 N Li1 Li4 O1 138.940(6) 1_555 . 1_555 N Li1 Li4 O1 138.940(6) 1_555 . 2_555 N Li1 Li4 O2 49.076(6) 1_555 . 1_555 N Li1 Li4 O2 49.076(6) 1_555 . 2_555 N Li1 Li4 O2 83.8889(9) 1_555 . -101_555 N Li1 Li4 O2 83.8889(9) 1_555 . -102_455 N Li1 Li4 Mn2 119.468(4) 1_555 . 101_445 N Li1 Li4 Mn2 119.468(4) 1_555 . 101_545 N Li1 Li4 Li4 180.0 1_555 . -1_555 N Li1 Li4 Li4 59.209(4) 1_555 . -101_455 N Li1 Li4 Li4 59.209(4) 1_555 . -101_555 N Li1 Li4 Li1 121.063(7) 101_445 . 101_545 N Li1 Li4 Li2 90.591(11) 101_445 . 1_554 N Li1 Li4 Li2 60.750(12) 101_445 . 1_555 N Li1 Li4 Li3 118.154(13) 101_445 . -1_565 N Li1 Li4 Li3 87.616(11) 101_445 . -1_566 N Li1 Li4 Li3 63.113(10) 101_445 . 101_444 N Li1 Li4 Li3 122.534(9) 101_445 . 101_545 N Li1 Li4 O1 84.858(10) 101_445 . 1_555 N Li1 Li4 O1 49.289(7) 101_445 . 2_555 N Li1 Li4 O2 138.970(6) 101_445 . 1_555 N Li1 Li4 O2 83.693(10) 101_445 . 2_555 N Li1 Li4 O2 138.604(7) 101_445 . -101_555 N Li1 Li4 O2 49.803(7) 101_445 . -102_455 N Li1 Li4 Mn2 0.0 101_445 . 101_445 N Li1 Li4 Mn2 121.063(7) 101_445 . 101_545 N Li1 Li4 Li4 60.532(4) 101_445 . -1_555 N Li1 Li4 Li4 60.259(8) 101_445 . -101_455 N Li1 Li4 Li4 178.67780(10) 101_445 . -101_555 N Li1 Li4 Li2 60.750(12) 101_545 . 1_554 N Li1 Li4 Li2 90.591(11) 101_545 . 1_555 N Li1 Li4 Li3 87.616(11) 101_545 . -1_565 N Li1 Li4 Li3 118.154(13) 101_545 . -1_566 N Li1 Li4 Li3 122.534(9) 101_545 . 101_444 N Li1 Li4 Li3 63.113(10) 101_545 . 101_545 N Li1 Li4 O1 49.289(7) 101_545 . 1_555 N Li1 Li4 O1 84.858(10) 101_545 . 2_555 N Li1 Li4 O2 83.693(10) 101_545 . 1_555 N Li1 Li4 O2 138.971(6) 101_545 . 2_555 N Li1 Li4 O2 49.803(7) 101_545 . -101_555 N Li1 Li4 O2 138.604(7) 101_545 . -102_455 N Li1 Li4 Mn2 121.063(7) 101_545 . 101_445 N Li1 Li4 Mn2 0.0 101_545 . 101_545 N Li1 Li4 Li4 60.532(4) 101_545 . -1_555 N Li1 Li4 Li4 178.67810(10) 101_545 . -101_455 N Li1 Li4 Li4 60.259(8) 101_545 . -101_555 N Li2 Li4 Li2 121.826(7) 1_554 . 1_555 N Li2 Li4 Li3 55.018(6) 1_554 . -1_565 N Li2 Li4 Li3 176.84360(20) 1_554 . -1_566 N Li2 Li4 Li3 61.957(9) 1_554 . 101_444 N Li2 Li4 Li3 123.690(9) 1_554 . 101_545 N Li2 Li4 O1 90.744(9) 1_554 . 1_555 N Li2 Li4 O1 41.746(6) 1_554 . 2_555 N Li2 Li4 O2 130.283(8) 1_554 . 1_555 N Li2 Li4 O2 89.447(11) 1_554 . 2_555 N Li2 Li4 O2 48.416(7) 1_554 . -101_555 N Li2 Li4 O2 140.105(6) 1_554 . -102_455 N Li2 Li4 Mn2 90.591(11) 1_554 . 101_445 N Li2 Li4 Mn2 60.750(12) 1_554 . 101_545 N Li2 Li4 Li4 60.9127(33) 1_554 . -1_555 N Li2 Li4 Li4 119.670(12) 1_554 . -101_455 N Li2 Li4 Li4 90.155(11) 1_554 . -101_555 N Li2 Li4 Li3 176.84360(20) 1_555 . -1_565 N Li2 Li4 Li3 55.018(6) 1_555 . -1_566 N Li2 Li4 Li3 123.690(9) 1_555 . 101_444 N Li2 Li4 Li3 61.957(9) 1_555 . 101_545 N Li2 Li4 O1 41.746(6) 1_555 . 1_555 N Li2 Li4 O1 90.744(9) 1_555 . 2_555 N Li2 Li4 O2 89.447(11) 1_555 . 1_555 N Li2 Li4 O2 130.283(8) 1_555 . 2_555 N Li2 Li4 O2 140.105(6) 1_555 . -101_555 N Li2 Li4 O2 48.416(7) 1_555 . -102_455 N Li2 Li4 Mn2 60.750(12) 1_555 . 101_445 N Li2 Li4 Mn2 90.591(11) 1_555 . 101_545 N Li2 Li4 Li4 60.9127(33) 1_555 . -1_555 N Li2 Li4 Li4 90.155(11) 1_555 . -101_455 N Li2 Li4 Li4 119.670(12) 1_555 . -101_555 N Li3 Li4 Li3 128.138(6) -1_565 . -1_566 N Li3 Li4 Li3 55.572(9) -1_565 . 101_444 N Li3 Li4 Li3 119.295(9) -1_565 . 101_545 N Li3 Li4 O1 136.081(6) -1_565 . 1_555 N Li3 Li4 O1 86.510(9) -1_565 . 2_555 N Li3 Li4 O2 92.935(11) -1_565 . 1_555 N Li3 Li4 O2 51.383(8) -1_565 . 2_555 N Li3 Li4 O2 38.477(7) -1_565 . -101_555 N Li3 Li4 O2 133.610(7) -1_565 . -102_455 N Li3 Li4 Mn2 118.154(13) -1_565 . 101_445 N Li3 Li4 Mn2 87.616(11) -1_565 . 101_545 N Li3 Li4 Li4 115.9309(31) -1_565 . -1_555 N Li3 Li4 Li4 91.688(11) -1_565 . -101_455 N Li3 Li4 Li4 61.500(13) -1_565 . -101_555 N Li3 Li4 Li3 119.295(9) -1_566 . 101_444 N Li3 Li4 Li3 55.572(9) -1_566 . 101_545 N Li3 Li4 O1 86.510(9) -1_566 . 1_555 N Li3 Li4 O1 136.081(6) -1_566 . 2_555 N Li3 Li4 O2 51.383(8) -1_566 . 1_555 N Li3 Li4 O2 92.935(11) -1_566 . 2_555 N Li3 Li4 O2 133.610(7) -1_566 . -101_555 N Li3 Li4 O2 38.477(7) -1_566 . -102_455 N Li3 Li4 Mn2 87.616(11) -1_566 . 101_445 N Li3 Li4 Mn2 118.154(13) -1_566 . 101_545 N Li3 Li4 Li4 115.9309(31) -1_566 . -1_555 N Li3 Li4 Li4 61.500(13) -1_566 . -101_455 N Li3 Li4 Li4 91.688(11) -1_566 . -101_555 N Li3 Li4 Li3 170.0223(21) 101_444 . 101_545 N Li3 Li4 O1 135.815(5) 101_444 . 1_555 N Li3 Li4 O1 54.130(7) 101_444 . 2_555 N Li3 Li4 O2 133.730(7) 101_444 . 1_555 N Li3 Li4 O2 36.371(5) 101_444 . 2_555 N Li3 Li4 O2 87.998(11) 101_444 . -101_555 N Li3 Li4 O2 90.941(11) 101_444 . -102_455 N Li3 Li4 Mn2 63.113(10) 101_444 . 101_445 N Li3 Li4 Mn2 122.534(9) 101_444 . 101_545 N Li3 Li4 Li4 94.9888(11) 101_444 . -1_555 N Li3 Li4 Li4 57.795(9) 101_444 . -101_455 N Li3 Li4 Li4 116.354(9) 101_444 . -101_555 N Li3 Li4 O1 54.130(7) 101_545 . 1_555 N Li3 Li4 O1 135.815(5) 101_545 . 2_555 N Li3 Li4 O2 36.371(5) 101_545 . 1_555 N Li3 Li4 O2 133.730(7) 101_545 . 2_555 N Li3 Li4 O2 90.941(11) 101_545 . -101_555 N Li3 Li4 O2 87.998(11) 101_545 . -102_455 N Li3 Li4 Mn2 122.534(9) 101_545 . 101_445 N Li3 Li4 Mn2 63.113(10) 101_545 . 101_545 N Li3 Li4 Li4 94.9888(11) 101_545 . -1_555 N Li3 Li4 Li4 116.354(9) 101_545 . -101_455 N Li3 Li4 Li4 57.795(9) 101_545 . -101_555 N O1 Li4 O1 82.120(12) 1_555 . 2_555 N O1 Li4 O2 90.445(12) 1_555 . 1_555 N O1 Li4 O2 168.5503(14) 1_555 . 2_555 N O1 Li4 O2 99.081(7) 1_555 . -101_555 N O1 Li4 O2 90.155(7) 1_555 . -102_455 N O1 Li4 Mn2 84.858(10) 1_555 . 101_445 N O1 Li4 Mn2 49.289(7) 1_555 . 101_545 N O1 Li4 Li4 41.060(6) 1_555 . -1_555 N O1 Li4 Li4 131.572(7) 1_555 . -101_455 N O1 Li4 Li4 96.224(10) 1_555 . -101_555 N O1 Li4 O2 168.5503(14) 2_555 . 1_555 N O1 Li4 O2 90.445(12) 2_555 . 2_555 N O1 Li4 O2 90.155(7) 2_555 . -101_555 N O1 Li4 O2 99.081(7) 2_555 . -102_455 N O1 Li4 Mn2 49.289(7) 2_555 . 101_445 N O1 Li4 Mn2 84.858(10) 2_555 . 101_545 N O1 Li4 Li4 41.060(6) 2_555 . -1_555 N O1 Li4 Li4 96.224(10) 2_555 . -101_455 N O1 Li4 Li4 131.572(7) 2_555 . -101_555 N O2 Li4 O2 98.151(12) 1_555 . 2_555 N O2 Li4 O2 82.398(8) 1_555 . -101_555 N O2 Li4 O2 89.588(8) 1_555 . -102_455 N O2 Li4 Mn2 138.970(6) 1_555 . 101_445 N O2 Li4 Mn2 83.693(10) 1_555 . 101_545 N O2 Li4 Li4 130.924(6) 1_555 . -1_555 N O2 Li4 Li4 95.224(10) 1_555 . -101_455 N O2 Li4 Li4 40.386(6) 1_555 . -101_555 N O2 Li4 O2 89.588(8) 2_555 . -101_555 N O2 Li4 O2 82.398(8) 2_555 . -102_455 N O2 Li4 Mn2 83.693(10) 2_555 . 101_445 N O2 Li4 Mn2 138.971(6) 2_555 . 101_545 N O2 Li4 Li4 130.924(6) 2_555 . -1_555 N O2 Li4 Li4 40.386(6) 2_555 . -101_455 N O2 Li4 Li4 95.224(10) 2_555 . -101_555 N O2 Li4 O2 167.7777(18) -101_555 . -102_455 N O2 Li4 Mn2 138.604(7) -101_555 . 101_445 N O2 Li4 Mn2 49.803(7) -101_555 . 101_545 N O2 Li4 Li4 96.1111(9) -101_555 . -1_555 N O2 Li4 Li4 129.347(7) -101_555 . -101_455 N O2 Li4 Li4 42.012(7) -101_555 . -101_555 N O2 Li4 Mn2 49.803(7) -102_455 . 101_445 N O2 Li4 Mn2 138.604(7) -102_455 . 101_545 N O2 Li4 Li4 96.1111(9) -102_455 . -1_555 N O2 Li4 Li4 42.012(7) -102_455 . -101_455 N O2 Li4 Li4 129.347(7) -102_455 . -101_555 N Mn2 Li4 Mn2 121.063(7) 101_445 . 101_545 N Mn2 Li4 Li4 60.532(4) 101_445 . -1_555 N Mn2 Li4 Li4 60.259(8) 101_445 . -101_455 N Mn2 Li4 Li4 178.67780(10) 101_445 . -101_555 N Mn2 Li4 Li4 60.532(4) 101_545 . -1_555 N Mn2 Li4 Li4 178.67810(10) 101_545 . -101_455 N Mn2 Li4 Li4 60.259(8) 101_545 . -101_555 N Li4 Li4 Li4 120.790(4) -1_555 . -101_455 N Li4 Li4 Li4 120.790(4) -1_555 . -101_555 N Li4 Li4 Li4 118.419(8) -101_455 . -101_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 Mn1 2.79175(20) . -1_555 N Mn1 Mn1 2.87572(29) . -101_345 N Mn1 Mn1 2.87572(29) . -101_445 N Mn1 Li1 2.86796(20) . 1_555 N Mn1 Li1 2.83746(29) . 101_445 N Mn1 Li1 2.83746(29) . 101_545 N Mn1 Li2 2.87134(26) . 1_554 N Mn1 Li2 2.87134(26) . 1_555 N Mn1 Li3 2.79011(27) . -1_565 N Mn1 Li3 2.79011(27) . -1_566 N Mn1 Li3 2.8978(6) . 101_444 N Mn1 Li3 2.8978(6) . 101_545 N Mn1 O1 1.85124(18) . 1_555 N Mn1 O1 1.85124(18) . 2_555 N Mn1 O2 1.94175(23) . 1_555 N Mn1 O2 1.94175(23) . 2_555 N Mn1 O2 1.87980(24) . -101_445 N Mn1 O2 1.87980(24) . -102_345 N Mn1 Mn2 2.86796(20) . 1_555 N Mn1 Mn2 2.83746(29) . 101_445 N Mn1 Mn2 2.83746(29) . 101_545 N Mn1 Li4 2.79175(20) . -1_555 N Mn1 Li4 2.87572(29) . -101_345 N Mn1 Li4 2.87572(29) . -101_445 N Li1 Mn1 2.86796(20) . 1_555 N Li1 Mn1 2.86796(20) . -1_565 N Li1 Mn1 2.83746(29) . 101_455 N Li1 Mn1 2.83746(29) . 101_555 N Li1 Mn1 2.83746(29) . -101_345 N Li1 Mn1 2.83746(29) . -101_445 N Li1 Li2 2.8869(6) . 101_454 N Li1 Li2 2.8869(6) . 101_555 N Li1 Li3 3.00194(25) . 1_554 N Li1 Li3 3.00194(25) . 1_555 N Li1 Li3 3.00194(25) . -1_565 N Li1 Li3 3.00194(25) . -1_566 N Li1 O1 2.15081(28) . 101_455 N Li1 O1 2.15081(28) . 102_555 N Li1 O2 2.16788(22) . 1_555 N Li1 O2 2.16788(22) . 2_555 N Li1 O2 2.16788(22) . -1_565 N Li1 O2 2.16788(22) . -2_565 N Li1 Li4 2.86796(20) . 1_555 N Li1 Li4 2.86796(20) . -1_565 N Li1 Li4 2.83746(29) . 101_455 N Li1 Li4 2.83746(29) . 101_555 N Li1 Li4 2.83746(29) . -101_345 N Li1 Li4 2.83746(29) . -101_445 N Li2 Mn1 2.87134(26) . 1_555 N Li2 Mn1 2.87134(26) . 1_556 N Li2 Mn1 2.87134(26) . -1_555 N Li2 Mn1 2.87134(26) . -1_556 N Li2 Li1 2.8869(6) . 101_445 N Li2 Li1 2.8869(6) . 101_546 N Li2 Li3 2.61596(18) . 1_545 N Li2 Li3 2.61596(18) . -1_566 N Li2 Li3 2.96955(28) . 101_445 N Li2 Li3 2.96955(28) . 101_545 N Li2 Li3 2.96955(28) . -101_346 N Li2 Li3 2.96955(28) . -101_446 N Li2 O1 1.93385(24) . 1_555 N Li2 O1 1.93385(24) . 2_556 N Li2 O2 2.14786(21) . 101_445 N Li2 O2 2.14786(21) . 102_546 N Li2 O2 2.14786(21) . -101_446 N Li2 O2 2.14786(21) . -102_345 N Li2 Mn2 2.8869(6) . 101_445 N Li2 Mn2 2.8869(6) . 101_546 N Li2 Li4 2.87134(26) . 1_555 N Li2 Li4 2.87134(26) . 1_556 N Li2 Li4 2.87134(26) . -1_555 N Li2 Li4 2.87134(26) . -1_556 N Li3 Mn1 2.79011(27) . -1_565 N Li3 Mn1 2.79011(27) . -1_566 N Li3 Mn1 2.8978(6) . 101_455 N Li3 Mn1 2.8978(6) . 101_556 N Li3 Li1 3.00194(25) . 1_555 N Li3 Li1 3.00194(25) . 1_556 N Li3 Li2 2.61596(18) . 1_565 N Li3 Li2 2.96955(28) . 101_455 N Li3 Li2 2.96955(28) . 101_555 N Li3 Li3 3.29575(23) . -1_566 N Li3 Li3 2.65328(31) . -101_356 N Li3 Li3 2.65328(31) . -101_456 N Li3 O1 2.35323(26) . 101_455 N Li3 O1 2.35323(26) . 102_556 N Li3 O2 2.18921(28) . -1_566 N Li3 O2 2.18921(28) . -2_565 N Li3 O2 1.76251(24) . 101_455 N Li3 O2 1.76251(24) . 102_556 N Li3 Mn2 3.00194(25) . 1_555 N Li3 Mn2 3.00194(25) . 1_556 N Li3 Li4 2.79011(27) . -1_565 N Li3 Li4 2.79011(27) . -1_566 N Li3 Li4 2.8978(6) . 101_455 N Li3 Li4 2.8978(6) . 101_556 N O1 Mn1 1.85124(18) . 1_555 N O1 Mn1 1.85124(18) . -1_555 N O1 Li1 2.15081(28) . 101_545 N O1 Li2 1.93385(24) . 1_555 N O1 Li3 2.35323(26) . 101_545 N O1 Li3 2.35323(26) . -101_446 N O1 Mn2 2.15081(28) . 101_545 N O1 Li4 1.85124(18) . 1_555 N O1 Li4 1.85124(18) . -1_555 N O2 Mn1 1.94175(23) . 1_555 N O2 Mn1 1.87980(24) . -101_445 N O2 Li1 2.16788(22) . 1_555 N O2 Li2 2.14786(21) . 101_555 N O2 Li3 2.18921(28) . -1_566 N O2 Li3 1.76251(24) . 101_545 N O2 Mn2 2.16788(22) . 1_555 N O2 Li4 1.94175(23) . 1_555 N O2 Li4 1.87980(24) . -101_445 N Mn2 Mn1 2.86796(20) . 1_555 N Mn2 Mn1 2.86796(20) . -1_565 N Mn2 Mn1 2.83746(29) . 101_455 N Mn2 Mn1 2.83746(29) . 101_555 N Mn2 Mn1 2.83746(29) . -101_345 N Mn2 Mn1 2.83746(29) . -101_445 N Mn2 Li2 2.8869(6) . 101_454 N Mn2 Li2 2.8869(6) . 101_555 N Mn2 Li3 3.00194(25) . 1_554 N Mn2 Li3 3.00194(25) . 1_555 N Mn2 Li3 3.00194(25) . -1_565 N Mn2 Li3 3.00194(25) . -1_566 N Mn2 O1 2.15081(28) . 101_455 N Mn2 O1 2.15081(28) . 102_555 N Mn2 O2 2.16788(22) . 1_555 N Mn2 O2 2.16788(22) . 2_555 N Mn2 O2 2.16788(22) . -1_565 N Mn2 O2 2.16788(22) . -2_565 N Mn2 Li4 2.86796(20) . 1_555 N Mn2 Li4 2.86796(20) . -1_565 N Mn2 Li4 2.83746(29) . 101_455 N Mn2 Li4 2.83746(29) . 101_555 N Mn2 Li4 2.83746(29) . -101_345 N Mn2 Li4 2.83746(29) . -101_445 N Li4 Mn1 2.79175(20) . -1_555 N Li4 Mn1 2.87572(29) . -101_345 N Li4 Mn1 2.87572(29) . -101_445 N Li4 Li1 2.86796(20) . 1_555 N Li4 Li1 2.83746(29) . 101_445 N Li4 Li1 2.83746(29) . 101_545 N Li4 Li2 2.87134(26) . 1_554 N Li4 Li2 2.87134(26) . 1_555 N Li4 Li3 2.79011(27) . -1_565 N Li4 Li3 2.79011(27) . -1_566 N Li4 Li3 2.8978(6) . 101_444 N Li4 Li3 2.8978(6) . 101_545 N Li4 O1 1.85124(18) . 1_555 N Li4 O1 1.85124(18) . 2_555 N Li4 O2 1.94175(23) . 1_555 N Li4 O2 1.94175(23) . 2_555 N Li4 O2 1.87980(24) . -101_445 N Li4 O2 1.87980(24) . -102_345 N Li4 Mn2 2.86796(20) . 1_555 N Li4 Mn2 2.83746(29) . 101_445 N Li4 Mn2 2.83746(29) . 101_545 N Li4 Li4 2.79175(20) . -1_555 N Li4 Li4 2.87572(29) . -101_345 N Li4 Li4 2.87572(29) . -101_445 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 857.0 0.001167 633.07715 632.99835 834.0 0.001199 633.07507 632.99640 858.0 0.001166 633.07135 632.99310 829.0 0.001206 633.06622 632.98822 813.0 0.001230 633.05951 632.98187 826.0 0.001211 633.05145 632.97406 768.0 0.001302 633.04193 632.96484 757.0 0.001321 633.03088 632.95410 824.0 0.001214 633.01837 632.94189 861.0 0.001161 633.00446 632.92828 788.0 0.001269 632.98901 632.91315 812.0 0.001232 632.97211 632.89655 813.0 0.001230 632.95386 632.87848 809.0 0.001236 632.93408 632.85907 803.0 0.001245 632.91284 632.83820 834.0 0.001199 632.89020 632.81586 824.0 0.001214 632.86615 632.79199 838.0 0.001193 632.84064 632.76685 850.0 0.001176 632.81366 632.74023 809.0 0.001236 632.78528 632.71216 805.0 0.001242 632.75543 632.68262 801.0 0.001248 632.72424 632.65167 795.0 0.001258 632.69165 632.61932 837.0 0.001195 632.65765 632.58557 845.0 0.001183 632.62213 632.55035 816.0 0.001225 632.58533 632.51385 788.0 0.001269 632.54706 632.47583 782.0 0.001279 632.50732 632.43646 804.0 0.001244 632.46631 632.39563 787.0 0.001271 632.42389 632.35345 730.0 0.001370 632.37994 632.30988 767.0 0.001304 632.33478 632.26495 796.0 0.001256 632.28809 632.21857 760.0 0.001316 632.24017 632.17090 870.0 0.001149 632.19073 632.12177 806.0 0.001241 632.13995 632.07135 769.0 0.001300 632.08783 632.01947 780.0 0.001282 632.03430 631.96625 772.0 0.001295 631.97949 631.91168 801.0 0.001248 631.92328 631.85577 762.0 0.001312 631.86566 631.79834 760.0 0.001316 631.80664 631.73969 785.0 0.001274 631.74646 631.67969 801.0 0.001248 631.68481 631.61829 767.0 0.001304 631.62177 631.55560 763.0 0.001311 631.55743 631.49158 742.0 0.001348 631.49176 631.42615 750.0 0.001333 631.42474 631.35938 768.0 0.001302 631.35638 631.29126 752.0 0.001330 631.28668 631.22192 733.0 0.001364 631.21576 631.15118 785.0 0.001274 631.14331 631.07910 742.0 0.001348 631.06970 631.00574 716.0 0.001397 630.99469 630.93103 737.0 0.001357 630.91846 630.85498 733.0 0.001364 630.84082 630.77765 738.0 0.001355 630.76196 630.69904 710.0 0.001408 630.68170 630.61908 692.0 0.001445 630.60022 630.53784 709.0 0.001410 630.51740 630.45520 783.0 0.001277 630.43335 630.37146 785.0 0.001274 630.34784 630.28619 684.0 0.001462 630.26111 630.19983 653.0 0.001531 630.17316 630.11206 688.0 0.001453 630.08398 630.02307 738.0 0.001355 629.99341 629.93280 698.0 0.001433 629.90155 629.84125 709.0 0.001410 629.80847 629.74835 728.0 0.001374 629.71399 629.65424 643.0 0.001555 629.61835 629.55890 692.0 0.001445 629.52148 629.46222 694.0 0.001441 629.42340 629.36432 692.0 0.001445 629.32391 629.26508 723.0 0.001383 629.22321 629.16467 676.0 0.001479 629.12128 629.06305 650.0 0.001538 629.01807 628.96008 673.0 0.001486 628.91370 628.85590 712.0 0.001404 628.80804 628.75049 686.0 0.001458 628.70105 628.64386 684.0 0.001462 628.59283 628.53583 721.0 0.001387 628.48352 628.42664 622.0 0.001608 628.37292 628.31628 669.0 0.001495 628.26099 628.20471 683.0 0.001464 628.14789 628.09198 638.0 0.001567 628.03357 627.97784 714.0 0.001401 627.91803 627.86261 682.0 0.001466 627.80133 627.74609 696.0 0.001437 627.68341 627.62842 671.0 0.001490 627.56421 627.50946 657.0 0.001522 627.44385 627.38922 632.0 0.001582 627.32227 627.26807 655.0 0.001527 627.19946 627.14545 685.0 0.001460 627.07550 627.02173 697.0 0.001435 626.95038 626.89679 652.0 0.001534 626.82391 626.77069 660.0 0.001515 626.69641 626.64331 659.0 0.001517 626.56769 626.51483 691.0 0.001447 626.43768 626.38513 648.0 0.001543 626.30664 626.25433 618.0 0.001618 626.17426 626.12219 648.0 0.001543 626.04089 625.98883 663.0 0.001508 625.90625 625.85455 654.0 0.001529 625.77039 625.71893 652.0 0.001534 625.63342 625.58221 606.0 0.001650 625.49530 625.44427 655.0 0.001527 625.35602 625.30530 666.0 0.001502 625.21552 625.16504 639.0 0.001565 625.07397 625.02368 662.0 0.001511 624.93127 624.88116 686.0 0.001458 624.78729 624.73749 652.0 0.001534 624.64221 624.59271 632.0 0.001582 624.49609 624.44666 692.0 0.001445 624.34875 624.29962 683.0 0.001464 624.20026 624.15143 683.0 0.001464 624.05066 624.00195 693.0 0.001443 623.89990 623.85150 646.0 0.001548 623.74811 623.69983 623.0 0.001605 623.59509 623.54712 625.0 0.001600 623.44092 623.39325 642.0 0.001558 623.28571 623.23822 660.0 0.001515 623.12939 623.08215 641.0 0.001560 622.97198 622.92487 642.0 0.001558 622.81335 622.76654 613.0 0.001631 622.65369 622.60699 666.0 0.001502 622.49292 622.44647 612.0 0.001634 622.33099 622.28479 635.0 0.001575 622.16803 622.12207 631.0 0.001585 622.00391 621.95819 614.0 0.001629 621.83881 621.79321 673.0 0.001486 621.67255 621.62720 656.0 0.001524 621.50519 621.46008 638.0 0.001567 621.33679 621.29187 623.0 0.001605 621.16724 621.12262 612.0 0.001634 620.99664 620.95221 600.0 0.001667 620.82501 620.78070 609.0 0.001642 620.65228 620.60828 611.0 0.001637 620.47845 620.43457 627.0 0.001595 620.30347 620.26001 641.0 0.001560 620.12762 620.08423 582.0 0.001718 619.95062 619.90741 640.0 0.001563 619.77246 619.72949 595.0 0.001681 619.59332 619.55072 628.0 0.001592 619.41327 619.37067 603.0 0.001658 619.23199 619.18958 601.0 0.001664 619.04974 619.00751 594.0 0.001684 618.86639 618.82446 613.0 0.001631 618.68195 618.64032 603.0 0.001658 618.49658 618.45514 577.0 0.001733 618.31018 618.26886 619.0 0.001616 618.12274 618.08167 600.0 0.001667 617.93420 617.89337 606.0 0.001650 617.74463 617.70398 559.0 0.001789 617.55408 617.51367 586.0 0.001706 617.36261 617.32227 571.0 0.001751 617.16998 617.12994 576.0 0.001736 616.97644 616.93652 605.0 0.001653 616.78174 616.74207 618.0 0.001618 616.58606 616.54663 599.0 0.001669 616.38940 616.35022 563.0 0.001776 616.19183 616.15271 582.0 0.001718 615.99310 615.95422 560.0 0.001786 615.79346 615.75482 597.0 0.001675 615.59277 615.55438 573.0 0.001745 615.39117 615.35291 571.0 0.001751 615.18848 615.15039 578.0 0.001730 614.98486 614.94702 592.0 0.001689 614.78027 614.74268 591.0 0.001692 614.57465 614.53717 569.0 0.001757 614.36810 614.33081 576.0 0.001736 614.16052 614.12341 590.0 0.001695 613.95197 613.91510 547.0 0.001828 613.74249 613.70581 553.0 0.001808 613.53198 613.49554 606.0 0.001650 613.32056 613.28424 563.0 0.001776 613.10803 613.07196 553.0 0.001808 612.89478 612.85883 571.0 0.001751 612.68042 612.64478 583.0 0.001715 612.46509 612.42963 561.0 0.001783 612.24890 612.21350 590.0 0.001695 612.03168 611.99658 556.0 0.001799 611.81354 611.77856 538.0 0.001859 611.59448 611.55969 547.0 0.001828 611.37445 611.33990 536.0 0.001866 611.15344 611.11908 569.0 0.001757 610.93158 610.89740 530.0 0.001887 610.70874 610.67474 530.0 0.001887 610.48492 610.45117 521.0 0.001919 610.26019 610.22662 563.0 0.001776 610.03461 610.00116 519.0 0.001927 609.80798 609.77472 557.0 0.001795 609.58057 609.54749 548.0 0.001825 609.35217 609.31927 560.0 0.001786 609.12286 609.09009 552.0 0.001812 608.89270 608.86011 561.0 0.001783 608.66150 608.62915 574.0 0.001742 608.42944 608.39728 533.0 0.001876 608.19653 608.16455 559.0 0.001789 607.96265 607.93079 555.0 0.001802 607.72784 607.69629 561.0 0.001783 607.49225 607.46075 526.0 0.001901 607.25568 607.22437 545.0 0.001835 607.01831 606.98712 541.0 0.001848 606.77997 606.74902 586.0 0.001706 606.54065 606.50995 575.0 0.001739 606.30060 606.27008 505.0 0.001980 606.05957 606.02911 526.0 0.001901 605.81769 605.78754 515.0 0.001942 605.57495 605.54498 575.0 0.001739 605.33142 605.30145 540.0 0.001852 605.08679 605.05719 553.0 0.001808 604.84161 604.81201 571.0 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180.59888 176.0 0.00568 69.27288 180.06339 153.0 0.00654 69.31554 179.36169 177.0 0.00565 69.35880 178.48431 166.0 0.00602 69.40268 177.44751 155.0 0.00645 69.44717 176.26045 181.0 0.00552 69.49229 174.95724 170.0 0.00588 69.53802 173.49883 181.0 0.00552 69.58440 171.92178 163.0 0.00613 69.63136 170.23248 167.0 0.00599 69.67896 168.44341 163.0 0.00613 69.72721 166.56512 189.0 0.00529 69.77608 164.60835 170.0 0.00588 69.82559 162.58426 159.0 0.00629 69.87572 160.50381 137.0 0.00730 69.92651 158.37801 165.0 0.00606 69.97791 156.21780 145.0 0.00690 70.02995 154.03363 129.0 0.00775 70.08266 151.83583 121.0 0.00826 70.13599 149.63374 144.0 0.00694 70.18997 147.43655 130.0 0.00769 70.24460 145.25220 136.0 0.00735 70.29990 143.08826 144.0 0.00694 70.35582 140.95226 138.0 0.00725 70.41241 138.84792 164.0 0.00610 70.46965 136.78117 135.0 0.00741 70.52754 134.83899 134.0 0.00746 70.58611 132.85919 128.0 0.00781 70.64532 130.92677 135.0 0.00741 70.70522 129.04335 127.0 0.00787 70.76576 127.21001 121.0 0.00826 70.82700 125.42731 128.0 0.00781 70.88886 123.69516 110.0 0.00909 70.95145 122.01328 130.0 0.00769 71.01467 120.38117 115.0 0.00870 71.07857 118.79811 123.0 0.00813 71.14317 117.26351 113.0 0.00885 71.20844 115.77653 109.0 0.00917 71.27440 114.33675 124.0 0.00806 71.34102 112.94357 110.0 0.00909 71.40836 111.59657 129.0 0.00775 71.47633 110.33698 104.0 0.00962 71.54503 109.08125 108.0 0.00926 71.61442 107.90209 103.0 0.00971 71.68450 106.73576 113.0 0.00885 71.75529 105.61300 106.0 0.00943 71.82676 104.53323 100.0 0.01000 71.89895 103.49562 105.0 0.00952 71.97180 102.49920 108.0 0.00926 72.04540 101.54318 114.0 0.00877 72.11968 100.62661 96.0 0.01042 72.19466 99.74854 107.0 0.00935 72.27039 98.90812 111.0 0.00901 72.34678 98.10438 109.0 0.00917 72.42393 97.33669 107.0 0.00935 72.50177 96.60400 95.0 0.01053 72.58035 95.98048 105.0 0.00952 72.65962 95.31615 109.0 0.00917 72.73964 94.68460 100.0 0.01000 72.82037 94.08482 106.0 0.00943 72.90181 93.51621 106.0 0.00943 72.98402 92.97772 97.0 0.01031 73.06692 92.46853 107.0 0.00935 73.15058 91.98772 86.0 0.01163 73.23495 91.61358 94.0 0.01064 73.32011 91.18719 104.0 0.00962 73.40594 90.78628 85.0 0.01176 73.49254 90.40988 97.0 0.01031 73.57990 90.05717 110.0 0.00909 73.66797 89.72694 98.0 0.01020 73.75683 89.41851 117.0 0.00855 73.84640 89.19550 104.0 0.00962 73.93677 88.47748 87.0 0.01149 74.02784 88.23152 86.0 0.01163 74.11971 88.00355 104.0 0.00962 74.21230 87.79263 104.0 0.00962 74.30565 87.59799 102.0 0.00980 74.39980 87.41896 110.0 0.00909 74.49467 87.25455 95.0 0.01053 74.59035 87.10413 94.0 0.01064 74.68677 87.00701 85.0 0.01176 74.78399 86.88264 101.0 0.00990 74.88194 86.77014 92.0 0.01087 74.98071 86.66902 105.0 0.00952 75.08021 86.24661 76.0 0.01316 75.18050 86.16825 102.0 0.00980 75.28162 86.13205 89.0 0.01124 75.38346 86.07259 80.0 0.01250 75.48613 86.02178 97.0 0.01031 75.58955 85.97917 107.0 0.00935 75.69380 85.94434 105.0 0.00952 75.79882 85.91693 104.0 0.00962 75.90462 85.89655 87.0 0.01149 76.01125 85.88292 109.0 0.00917 76.11865 85.87556 94.0 0.01064 76.22688 85.87444 88.0 0.01136 76.33588 85.53905 93.0 0.01075 76.44572 85.55185 86.0 0.01163 76.55634 85.56989 100.0 0.01000 76.66780 85.59309 89.0 0.01124 76.78004 85.62109 106.0 0.00943 76.89308 85.65845 93.0 0.01075 77.00697 85.69628 90.0 0.01111 77.12165 85.73779 86.0 0.01163 77.23721 85.78356 92.0 0.01087 77.35352 85.83330 105.0 0.00952 77.47073 85.88690 95.0 0.01053 77.58870 85.94424 90.0 0.01111 77.70755 85.82288 97.0 0.01031 77.82718 85.88879 81.0 0.01235 77.94765 85.95811 88.0 0.01136 78.06900 86.03088 86.0 0.01163 78.19113 86.10692 75.0 0.01333 78.31417 86.18638 89.0 0.01124 78.43800 86.26904 84.0 0.01190 78.56271 86.35505 94.0 0.01064 78.68822 86.49564 87.0 0.01149 78.81459 86.58908 77.0 0.01299 78.94186 86.68580 90.0 0.01111 79.06993 86.78603 117.0 0.00855 79.19891 86.88995 96.0 0.01042 79.32870 86.99764 79.0 0.01266 79.45940 87.10939 85.0 0.01176 79.59090 87.22520 80.0 0.01250 79.72334 87.34543 95.0 0.01053 79.85658 87.47011 88.0 0.01136 79.99069 87.59957 75.0 0.01333 80.12572 87.73412 110.0 0.00909 80.26157 87.87389 92.0 0.01087 80.39837 88.01937 78.0 0.01282 80.53598 88.19501 97.0 0.01031 80.67452 88.35284 98.0 0.01020 80.81390 88.51719 94.0 0.01064 80.95422 88.68856 80.0 0.01250 81.09538 88.86724 74.0 0.01351 81.23742 89.05369 105.0 0.00952 81.38040 89.24831 94.0 0.01064 81.52423 89.45156 77.0 0.01299 81.66901 89.66391 101.0 0.00990 81.81464 89.88571 95.0 0.01053 81.96121 90.11765 98.0 0.01020 82.10864 90.35999 80.0 0.01250 82.25697 90.61339 80.0 0.01250 82.40629 90.87830 86.0 0.01163 82.55644 91.15513 103.0 0.00971 82.70757 91.44461 92.0 0.01087 82.85957 91.74696 75.0 0.01333 83.01251 92.06281 95.0 0.01053 83.16634 92.39252 92.0 0.01087 83.32114 92.73668 88.0 0.01136 83.47681 93.09548 87.0 0.01149 83.63341 93.46940 93.0 0.01075 83.79099 93.85881 78.0 0.01282 83.94946 94.26379 81.0 0.01235 84.10892 94.68468 84.0 0.01190 84.26925 95.12144 92.0 0.01087 84.43058 95.57412 81.0 0.01235 84.59279 96.04256 113.0 0.00885 84.75601 96.52666 95.0 0.01053 84.92012 97.02594 82.0 0.01220 85.08515 97.53987 83.0 0.01205 85.25123 98.06795 74.0 0.01351 85.41818 98.60921 89.0 0.01124 85.58616 99.16281 73.0 0.01370 85.75503 99.72747 78.0 0.01282 85.92493 100.30201 73.0 0.01370 86.09571 100.90122 79.0 0.01266 86.26747 101.49103 85.0 0.01176 86.44027 102.08595 71.0 0.01408 86.61395 102.68394 94.0 0.01064 86.78870 103.28330 100.0 0.01000 86.96434 103.88179 87.0 0.01149 87.14102 104.47739 73.0 0.01370 87.31863 105.06771 83.0 0.01205 87.49728 105.65065 98.0 0.01020 87.67684 106.22359 94.0 0.01064 87.85740 106.78422 82.0 0.01220 88.03900 107.32987 81.0 0.01235 88.22154 107.85784 95.0 0.01053 88.40515 108.36543 101.0 0.00990 88.58968 108.84966 89.0 0.01124 88.77526 109.30778 70.0 0.01429 88.96179 109.74516 84.0 0.01190 89.14939 110.14282 71.0 0.01408 89.33794 110.50627 90.0 0.01111 89.52748 110.83349 79.0 0.01266 89.71811 111.12280 89.0 0.01124 89.90968 111.37283 60.0 0.01667 90.10234 111.58302 92.0 0.01087 90.29595 111.75317 82.0 0.01220 90.49066 111.88380 95.0 0.01053 90.68631 111.97567 92.0 0.01087 90.88300 112.03031 97.0 0.01031 91.08077 112.04949 74.0 0.01351 91.27952 112.03519 92.0 0.01087 91.47935 111.98964 76.0 0.01316 91.68016 111.91492 80.0 0.01250 91.88209 111.82987 65.0 0.01538 92.08497 111.70435 90.0 0.01111 92.28900 111.55690 87.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 1 o 7449.151 8054.935 0.00 4.74098 100.00 0 0 1 2 o 7492.652 8054.935 0.00 4.74098 50.07 1 1 0 1 o 1634.437 878.116 0.00 4.09440 34.23 1 1 0 2 o 1628.154 878.116 0.00 4.09440 16.97 0 2 0 1 o 1099.045 695.767 180.00 4.26383 12.38 0 2 0 2 o 1191.269 695.767 180.00 4.26383 6.69 1 1 -1 1 o 698.876 439.712 0.00 3.66354 11.92 1 1 -1 2 o 686.658 439.712 0.00 3.66354 5.83 0 2 1 1 o 170.016 95.602 180.00 3.17030 2.25 0 2 1 2 o 174.119 95.602 180.00 3.17030 1.15 1 1 1 1 o 166.646 120.969 0.00 2.73408 1.71 1 1 1 2 o 150.512 120.969 0.00 2.73408 0.77 2 0 -1 1 o 2914.194 3307.924 0.00 2.43380 12.12 2 0 -1 2 o 2940.293 3307.924 0.00 2.43380 6.09 2 0 0 1 o 553.618 742.027 0.00 2.33380 2.13 2 0 0 2 o 550.193 742.027 0.00 2.33380 1.05 1 1 -2 1 o 57.575 77.672 0.00 2.36794 0.45 1 1 -2 2 o 56.514 77.672 0.00 2.36794 0.22 1 3 0 1 o 3591.060 3855.396 180.00 2.42778 29.87 1 3 0 2 o 3584.032 3855.396 180.00 2.42778 14.85 0 0 2 1 o 393.764 533.203 0.00 2.37049 1.60 0 0 2 2 o 384.570 533.203 0.00 2.37049 0.78 1 3 -1 1 o 428.812 608.106 180.00 2.32800 3.33 1 3 -1 2 o 413.243 608.106 180.00 2.32800 1.60 2 2 -1 1 o 131.942 104.122 0.00 2.11370 0.99 2 2 -1 2 o 130.115 104.122 0.00 2.11370 0.49 0 2 2 1 o 13.830 12.936 180.00 2.07183 0.09 2 0 -2 1 o 15007.915 14441.755 0.00 2.02850 47.14 0 2 2 2 o 13.638 12.936 180.00 2.07183 0.05 2 2 0 1 o 1.322 1.196 180.00 2.04720 0.02 2 0 -2 2 o 15001.229 14441.755 0.00 2.02850 23.46 2 2 0 2 o 1.324 1.196 180.00 2.04720 0.01 0 4 0 1 o 60.119 44.683 0.00 2.13192 0.26 0 4 0 2 o 62.965 44.683 0.00 2.13192 0.13 1 3 1 1 o 14964.646 14319.390 180.00 2.02533 93.77 1 3 1 2 o 14951.538 14319.390 180.00 2.02533 46.65 0 4 1 1 o 178.844 223.218 180.00 1.94437 1.01 0 4 1 2 o 182.989 223.218 180.00 1.94437 0.52 2 0 1 1 o 2008.603 2173.444 0.00 1.86547 5.32 2 0 1 2 o 2001.933 2173.444 0.00 1.86547 2.64 1 3 -2 1 o 1692.295 1883.015 180.00 1.86225 8.91 1 3 -2 2 o 1687.381 1883.015 180.00 1.86225 4.42 1 1 2 1 o 8.918 9.601 0.00 1.83531 0.05 2 2 -2 1 o 209.728 221.112 180.00 1.83177 1.09 1 1 2 2 o 9.091 9.601 0.00 1.83531 0.03 2 2 -2 2 o 217.337 221.112 180.00 1.83177 0.56 2 2 1 1 o 318.975 452.854 180.00 1.70906 1.49 2 2 1 2 o 328.251 452.854 180.00 1.70906 0.76 1 1 -3 1 o 67.176 29.020 0.00 1.64142 0.29 1 1 -3 2 o 67.207 29.020 0.00 1.64142 0.15 3 1 -1 1 o 231.135 87.802 0.00 1.61703 0.97 3 1 -1 2 o 226.410 87.802 0.00 1.61703 0.48 2 0 -3 1 o 4030.621 3255.824 0.00 1.56901 7.96 0 0 3 1 o 1315.188 987.367 0.00 1.58033 2.62 2 0 -3 2 o 4061.943 3255.824 0.00 1.56901 3.99 0 0 3 2 o 1255.140 987.367 0.00 1.58033 1.24 0 4 2 1 o 597.016 419.097 180.00 1.58515 2.43 2 4 -1 1 o 157.727 72.305 180.00 1.60367 0.65 0 4 2 2 o 553.439 419.097 180.00 1.58515 1.12 2 4 -1 2 o 142.255 72.305 180.00 1.60367 0.29 1 3 2 1 o 3664.718 3029.275 180.00 1.56770 14.43 1 3 2 2 o 3723.363 3029.275 180.00 1.56770 7.30 1 5 0 1 o 264.368 124.828 0.00 1.60194 1.10 1 5 0 2 o 238.808 124.828 0.00 1.60194 0.50 2 4 0 1 o 387.923 329.031 180.00 1.57403 1.55 2 4 0 2 o 383.126 329.031 180.00 1.57403 0.76 1 5 -1 1 o 5.772 4.674 180.00 1.57225 0.04 3 1 0 1 o 22.098 17.417 180.00 1.53060 0.12 3 1 -2 1 o 649.321 551.570 0.00 1.53032 2.49 1 5 -1 2 o 5.776 4.674 180.00 1.57225 0.02 3 1 0 2 o 22.348 17.417 180.00 1.53060 0.06 3 1 -2 2 o 657.732 551.570 0.00 1.53032 1.26 0 2 3 1 o 49.923 43.609 180.00 1.48182 0.18 0 2 3 2 o 44.572 43.609 180.00 1.48182 0.08 2 2 -3 1 o 265.362 297.028 180.00 1.47248 0.95 2 2 -3 2 o 258.893 297.028 180.00 1.47248 0.46 2 0 2 1 o 6824.734 6800.150 0.00 1.44323 11.64 2 4 -2 1 o 4.482 7.065 0.00 1.46957 0.04 2 0 2 2 o 6806.193 6800.150 0.00 1.44323 5.78 2 4 -2 2 o 4.832 7.065 0.00 1.46957 0.02 1 5 1 1 o 275.427 339.409 0.00 1.46836 0.98 1 5 1 2 o 289.783 339.409 0.00 1.46836 0.52 1 3 -3 1 o 6924.960 6925.854 180.00 1.44162 23.59 1 3 -3 2 o 6907.247 6925.854 180.00 1.44162 11.71 3 3 -1 1 o 6070.624 6019.787 180.00 1.42502 20.22 3 3 -1 2 o 6061.365 6019.787 180.00 1.42502 10.05 2 4 1 1 o 376.570 444.886 180.00 1.40389 1.22 1 5 -2 1 o 11.923 15.423 180.00 1.40252 0.05 2 4 1 2 o 361.882 444.886 180.00 1.40389 0.58 1 5 -2 2 o 11.566 15.423 180.00 1.40252 0.03 2 2 2 1 o 247.601 276.820 180.00 1.36704 0.77 0 6 0 1 o 6144.522 6037.248 0.00 1.42128 10.19 2 2 2 2 o 248.850 276.820 180.00 1.36704 0.39 0 6 0 2 o 6022.535 6037.248 0.00 1.42128 4.97 1 1 3 1 o 37.230 43.295 0.00 1.34967 0.11 3 3 0 1 o 1435.841 1586.451 180.00 1.36480 4.36 3 3 -2 1 o 1728.597 1909.106 180.00 1.36460 5.26 1 1 3 2 o 35.978 43.295 0.00 1.34967 0.05 3 3 0 2 o 1438.880 1586.451 180.00 1.36480 2.17 3 3 -2 2 o 1731.078 1909.106 180.00 1.36460 2.62 3 1 1 1 o 9.698 14.913 0.00 1.33602 0.03 3 1 -3 1 o 70.670 107.501 0.00 1.33564 0.21 3 1 1 2 o 8.770 14.913 0.00 1.33602 0.01 3 1 -3 2 o 64.317 107.501 0.00 1.33564 0.09 0 6 1 1 o 1717.296 1873.837 0.00 1.36142 5.20 0 6 1 2 o 1694.846 1873.837 0.00 1.36142 2.55 0 4 3 1 o 131.342 248.326 180.00 1.26956 0.35 0 4 3 2 o 126.328 248.326 180.00 1.26956 0.17 2 4 -3 1 o 87.800 171.560 180.00 1.26367 0.23 1 5 2 1 o 0.783 3.910 180.00 1.26298 0.01 2 4 -3 2 o 93.227 171.560 180.00 1.26367 0.12 1 5 2 2 o 1.029 3.910 180.00 1.26298 0.00 1 1 -4 1 o 63.405 73.355 0.00 1.23754 0.16 1 1 -4 2 o 64.509 73.355 0.00 1.23754 0.08 2 0 -4 1 o 467.764 526.418 0.00 1.23244 0.60 1 3 3 1 o 460.528 516.721 180.00 1.23187 1.18 2 0 -4 2 o 474.525 526.418 0.00 1.23244 0.30 1 3 3 2 o 467.426 516.721 180.00 1.23187 0.60 3 3 1 1 o 622.737 655.691 180.00 1.22146 1.57 3 3 -3 1 o 579.664 610.034 180.00 1.22118 1.46 3 3 1 2 o 618.117 655.691 180.00 1.22146 0.78 3 3 -3 2 o 574.149 610.034 180.00 1.22118 0.72 4 0 -1 1 o 1182.635 1315.160 0.00 1.23059 1.53 4 0 -1 2 o 1204.744 1315.160 0.00 1.23059 0.78 4 0 -2 1 o 710.185 761.159 0.00 1.21690 0.89 4 0 -2 2 o 697.248 761.159 0.00 1.21690 0.44 0 6 2 1 o 472.358 498.108 0.00 1.21897 1.20 0 6 2 2 o 459.881 498.108 0.00 1.21897 0.58 0 0 4 1 o 4468.221 3947.839 0.00 1.18525 5.59 2 6 -1 1 o 1088.352 1187.362 0.00 1.22733 2.79 2 6 -1 2 o 1129.719 1187.362 0.00 1.22733 1.45 0 0 4 2 o 4477.795 3947.839 0.00 1.18525 2.79 2 4 2 1 o 4.300 3.834 180.00 1.19513 0.02 1 5 -3 1 o 131.213 121.247 0.00 1.19422 0.33 2 4 2 2 o 4.441 3.834 180.00 1.19513 0.01 1 5 -3 2 o 134.412 121.247 0.00 1.19422 0.17 2 6 0 1 o 513.879 568.987 0.00 1.21389 1.29 2 2 -4 1 o 36.816 32.483 180.00 1.18397 0.09 2 6 0 2 o 518.940 568.987 0.00 1.21389 0.65 2 2 -4 2 o 36.857 32.483 180.00 1.18397 0.05 4 2 -1 1 o 406.737 357.348 180.00 1.18233 1.04 4 2 -1 2 o 407.238 357.348 180.00 1.18233 0.52 4 0 0 1 o 3776.994 3091.289 0.00 1.16690 4.63 4 0 0 2 o 3851.332 3091.289 0.00 1.16690 2.36 4 2 -2 1 o 6.773 5.558 180.00 1.17018 0.02 3 5 -1 1 o 194.985 169.027 0.00 1.18473 0.49 2 0 3 1 o 1696.097 1406.905 0.00 1.14571 2.03 0 2 4 2 o 107.569 93.551 180.00 1.14195 0.13 1 3 -4 1 o 1945.265 1619.852 180.00 1.14485 4.67 4 2 -2 2 o 6.869 5.558 180.00 1.17018 0.01 3 5 -1 2 o 191.118 169.027 0.00 1.18473 0.24 2 0 3 2 o 1667.537 1406.905 0.00 1.14571 1.00 1 3 -4 2 o 1909.680 1619.852 180.00 1.14485 2.28 0 2 4 1 o 110.276 93.551 180.00 1.14195 0.27 2 6 -2 1 o 3936.877 3149.862 0.00 1.16400 9.64 1 7 0 1 o 253.679 224.338 0.00 1.17875 0.62 2 6 -2 2 o 4000.990 3149.862 0.00 1.16400 4.89 1 7 0 2 o 261.759 224.338 0.00 1.17875 0.32 1 7 -1 2 o 442.147 350.669 0.00 1.16677 0.55 3 1 2 1 o 242.952 230.055 0.00 1.13038 0.58 3 1 -4 1 o 0.142 0.004 0.00 1.13005 0.01 1 7 -1 1 o 431.372 350.669 0.00 1.16677 1.07 3 1 2 2 o 243.671 230.055 0.00 1.13038 0.29 3 5 0 1 o 126.611 99.682 180.00 1.14944 0.33 3 1 -4 2 o 0.158 0.004 0.00 1.13005 0.00 3 5 -2 1 o 290.860 232.958 0.00 1.14932 0.72 4 0 -3 1 o 605.930 569.703 0.00 1.13286 0.72 3 5 0 2 o 124.042 99.682 180.00 1.14944 0.16 3 5 -2 2 o 285.457 232.958 0.00 1.14932 0.35 4 0 -3 2 o 594.424 569.703 0.00 1.13286 0.35 4 2 0 1 o 177.017 166.980 180.00 1.12551 0.42 2 6 1 1 o 762.664 740.762 0.00 1.13054 1.79 2 2 3 1 o 6.687 4.574 0.00 1.10646 0.02 4 2 0 2 o 187.034 166.980 180.00 1.12551 0.22 2 6 1 2 o 761.650 740.762 0.00 1.13054 0.89 2 2 3 2 o 5.122 4.574 0.00 1.10646 0.01 1 7 1 2 o 52.217 39.721 180.00 1.12237 0.08 1 7 1 1 o 45.760 39.721 180.00 1.12237 0.14 4 2 -3 2 o -5.300 75.638 0.00 1.09487 0.01 4 2 -3 1 o 6.033 75.638 0.00 1.09487 0.04 1 7 -2 1 o 5.045 177.565 0.00 1.09213 0.00