#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:36:35 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1301 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000025.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_1000025 loop_ _publ_author_name 'Weidner, Eveline' 'Dolci, Francesco' 'Hu, Jianjiang' 'Lohstroh, Wiebke' 'Hansen, Thomas' 'Bull, Daniel J.' 'Fichtner, Maximilian' _publ_section_title ; Hydrogenation Reaction Pathway in Li2Mg(NH)2 ; _journal_issue 35 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 15772 _journal_page_last 15777 _journal_paper_doi 10.1021/jp9034997 _journal_volume 113 _journal_year 2009 _chemical_formula_sum 'H4 Li2.79 Mg2.66 N4' _chemical_formula_weight 144.04 _space_group_IT_number 121 _space_group_name_Hall 'I -4 2' _space_group_name_H-M_alt 'I -4 2 m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4 2 m' _audit_creation_date 2009-01-26T14:57 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2009-01-26T14:57 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.12981(22) _cell_length_b 5.12981 _cell_length_c 9.6191(7) _cell_volume 253.13(2) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.7 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 0.61193 _exptl_absorpt_correction_T_min 0.59617 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.20000 Correction is not refined. ; _pd_block_id 2009-01-26T14:57|LI2MG2N3H3_XRAY_TETR|Li2Mg2N3H3|Bruker_D8 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 89.85 _pd_meas_2theta_range_min 10.05 _pd_meas_number_of_points 1597 _pd_phase_name Li2Mg2N3H3 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 89.9054 _pd_proc_2theta_range_min 10.1054 _pd_proc_info_datetime 2009-01-26T14:57:15 _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: 48.9703 2: 1.06925 3: -13.8808 4: 6.67673 5: 0.678183 6: -4.33426 ; _pd_proc_ls_peak_cutoff 0.00050 _pd_proc_ls_profile_function ; CW Profile function number 5 with 15 terms Profile function not installed. This is an error & should not happen! Peak tails are ignored where the intensity is below 0.0005 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.1210 _pd_proc_ls_prof_wR_expected 0.0968 _pd_proc_ls_prof_wR_factor 0.1609 _pd_proc_number_of_points 1597 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.67 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 2 _refine_ls_number_parameters 16 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.17219 _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.02 _refine_ls_weighting_scheme sigma _reflns_d_resolution_high 1.116 _reflns_d_resolution_low 4.810 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_total 88 _cod_data_source_file jp9034997_si_001.cif _cod_data_source_block LI2MG2N3H3_XRAY_TETR_publ _cod_original_cell_volume 253.125(29) _cod_original_formula_sum 'H4.00 Li2.79 Mg2.66 N4' _cod_database_code 1000025 _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 +y,-x,-z 3 -x,-y,+z 4 -y,+x,-z 5 -x,+y,-z 6 +y,+x,+z 7 +x,-y,-z 8 -y,-x,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +y+1/2,-x+1/2,-z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 -y+1/2,+x+1/2,-z+1/2 105 -x+1/2,+y+1/2,-z+1/2 106 +y+1/2,+x+1/2,+z+1/2 107 +x+1/2,-y+1/2,-z+1/2 108 -y+1/2,-x+1/2,+z+1/2 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 Li Li2 0.0 0.5 0.0 0.224(27) Uiso 0.025 4 N N 0.2691(7) 0.2691(7) 0.1371(5) 1.0 Uiso 0.0115(17) 8 Li Li3 0.0 0.5 0.25 0.171(7) Uiso 0.0376(15) 4 Li Li5 0.0 0.0 0.76156 1.0 Uiso 0.064(8) 4 Mg Mg3 0.0 0.5 0.25 0.829(7) Uiso 0.0376(15) 4 Mg Mg4 0.0 0.0 0.5 1.0 Uiso 0.0333(18) 2 H H 0.22477 0.14472 0.07203 0.5 Uiso 0.025 16 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 N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C Li 5.577 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 H 8.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C Mg 5.318 0.000 0.000 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 K\a~1~ 1 1.544300 0.500 K\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 N Li2 N 104.19(26) 1_555 . 2_565 N N Li2 N 108.11(21) 1_555 . 3_565 N N Li2 N 116.36(25) 1_555 . 4_555 N N Li2 Li3 54.05(10) 1_555 . 1_555 N N Li2 Li3 125.95(10) 1_555 . 5_555 N N Li2 Mg3 54.05(10) 1_555 . 1_555 N N Li2 Mg3 125.95(10) 1_555 . 5_555 N N Li2 Mg4 127.90(13) 1_555 . 101_454 N N Li2 Mg4 52.10(13) 1_555 . 101_554 N N Li2 H 23.58(12) 1_555 . 1_555 N N Li2 H 113.56(13) 1_555 . 2_565 N N Li2 H 123.88(10) 1_555 . 3_565 N N Li2 H 93.90(13) 1_555 . 4_555 N N Li2 H 93.90(13) 1_555 . 5_555 N N Li2 H 22.46(12) 1_555 . 6_555 N N Li2 H 106.92(13) 1_555 . 7_565 N N Li2 H 117.16(11) 1_555 . 8_565 N N Li2 N 116.36(25) 2_565 . 3_565 N N Li2 N 108.11(21) 2_565 . 4_555 N N Li2 Li3 125.95(10) 2_565 . 1_555 N N Li2 Li3 54.05(10) 2_565 . 5_555 N N Li2 Mg3 125.95(10) 2_565 . 1_555 N N Li2 Mg3 54.05(10) 2_565 . 5_555 N N Li2 Mg4 127.90(13) 2_565 . 101_454 N N Li2 Mg4 52.10(13) 2_565 . 101_554 N N Li2 H 106.92(13) 2_565 . 1_555 N N Li2 H 22.46(12) 2_565 . 2_565 N N Li2 H 93.90(13) 2_565 . 3_565 N N Li2 H 117.16(11) 2_565 . 4_555 N N Li2 H 123.88(10) 2_565 . 5_555 N N Li2 H 113.56(13) 2_565 . 6_555 N N Li2 H 23.58(12) 2_565 . 7_565 N N Li2 H 93.90(13) 2_565 . 8_565 N N Li2 N 104.19(26) 3_565 . 4_555 N N Li2 Li3 54.05(10) 3_565 . 1_555 N N Li2 Li3 125.95(10) 3_565 . 5_555 N N Li2 Mg3 54.05(10) 3_565 . 1_555 N N Li2 Mg3 125.95(10) 3_565 . 5_555 N N Li2 Mg4 52.10(13) 3_565 . 101_454 N N Li2 Mg4 127.90(13) 3_565 . 101_554 N N Li2 H 123.88(10) 3_565 . 1_555 N N Li2 H 93.90(13) 3_565 . 2_565 N N Li2 H 23.58(12) 3_565 . 3_565 N N Li2 H 113.56(13) 3_565 . 4_555 N N Li2 H 106.92(13) 3_565 . 5_555 N N Li2 H 117.16(11) 3_565 . 6_555 N N Li2 H 93.90(13) 3_565 . 7_565 N N Li2 H 22.46(12) 3_565 . 8_565 N N Li2 Li3 125.95(10) 4_555 . 1_555 N N Li2 Li3 54.05(10) 4_555 . 5_555 N N Li2 Mg3 125.95(10) 4_555 . 1_555 N N Li2 Mg3 54.05(10) 4_555 . 5_555 N N Li2 Mg4 52.10(13) 4_555 . 101_454 N N Li2 Mg4 127.90(13) 4_555 . 101_554 N N Li2 H 93.90(13) 4_555 . 1_555 N N Li2 H 117.16(11) 4_555 . 2_565 N N Li2 H 106.92(13) 4_555 . 3_565 N N Li2 H 22.46(12) 4_555 . 4_555 N N Li2 H 23.58(12) 4_555 . 5_555 N N Li2 H 93.90(13) 4_555 . 6_555 N N Li2 H 123.88(10) 4_555 . 7_565 N N Li2 H 113.56(13) 4_555 . 8_565 N Li3 Li2 Li3 180.0 1_555 . 5_555 N Li3 Li2 Mg3 0.0 1_555 . 1_555 N Li3 Li2 Mg3 180.0 1_555 . 5_555 N Li3 Li2 Mg4 90.0 1_555 . 101_454 N Li3 Li2 Mg4 90.0 1_555 . 101_554 N Li3 Li2 H 72.1902(15) 1_555 . 1_555 N Li3 Li2 H 113.4766(18) 1_555 . 2_565 N Li3 Li2 H 72.1902(15) 1_555 . 3_565 N Li3 Li2 H 113.4766(18) 1_555 . 4_555 N Li3 Li2 H 107.8097(15) 1_555 . 5_555 N Li3 Li2 H 66.5234(18) 1_555 . 6_555 N Li3 Li2 H 107.8097(15) 1_555 . 7_565 N Li3 Li2 H 66.5234(18) 1_555 . 8_565 N Li3 Li2 Mg3 180.0 5_555 . 1_555 N Li3 Li2 Mg3 0.0 5_555 . 5_555 N Li3 Li2 Mg4 90.0 5_555 . 101_454 N Li3 Li2 Mg4 90.0 5_555 . 101_554 N Li3 Li2 H 107.8097(15) 5_555 . 1_555 N Li3 Li2 H 66.5234(18) 5_555 . 2_565 N Li3 Li2 H 107.8097(15) 5_555 . 3_565 N Li3 Li2 H 66.5234(18) 5_555 . 4_555 N Li3 Li2 H 72.1902(15) 5_555 . 5_555 N Li3 Li2 H 113.4766(18) 5_555 . 6_555 N Li3 Li2 H 72.1902(15) 5_555 . 7_565 N Li3 Li2 H 113.4766(18) 5_555 . 8_565 N Mg3 Li2 Mg3 180.0 1_555 . 5_555 N Mg3 Li2 Mg4 90.0 1_555 . 101_454 N Mg3 Li2 Mg4 90.0 1_555 . 101_554 N Mg3 Li2 H 72.1902(15) 1_555 . 1_555 N Mg3 Li2 H 113.4766(18) 1_555 . 2_565 N Mg3 Li2 H 72.1902(15) 1_555 . 3_565 N Mg3 Li2 H 113.4766(18) 1_555 . 4_555 N Mg3 Li2 H 107.8097(15) 1_555 . 5_555 N Mg3 Li2 H 66.5234(18) 1_555 . 6_555 N Mg3 Li2 H 107.8097(15) 1_555 . 7_565 N Mg3 Li2 H 66.5234(18) 1_555 . 8_565 N Mg3 Li2 Mg4 90.0 5_555 . 101_454 N Mg3 Li2 Mg4 90.0 5_555 . 101_554 N Mg3 Li2 H 107.8097(15) 5_555 . 1_555 N Mg3 Li2 H 66.5234(18) 5_555 . 2_565 N Mg3 Li2 H 107.8097(15) 5_555 . 3_565 N Mg3 Li2 H 66.5234(18) 5_555 . 4_555 N Mg3 Li2 H 72.1902(15) 5_555 . 5_555 N Mg3 Li2 H 113.4766(18) 5_555 . 6_555 N Mg3 Li2 H 72.1902(15) 5_555 . 7_565 N Mg3 Li2 H 113.4766(18) 5_555 . 8_565 N Mg4 Li2 Mg4 180.0 101_454 . 101_554 N Mg4 Li2 H 120.59860(30) 101_454 . 1_555 N Mg4 Li2 H 115.2693(4) 101_454 . 2_565 N Mg4 Li2 H 59.40140(30) 101_454 . 3_565 N Mg4 Li2 H 64.7307(4) 101_454 . 4_555 N Mg4 Li2 H 59.40140(30) 101_454 . 5_555 N Mg4 Li2 H 115.2693(4) 101_454 . 6_555 N Mg4 Li2 H 120.59860(30) 101_454 . 7_565 N Mg4 Li2 H 64.7307(4) 101_454 . 8_565 N Mg4 Li2 H 59.40140(30) 101_554 . 1_555 N Mg4 Li2 H 64.7307(4) 101_554 . 2_565 N Mg4 Li2 H 120.59860(30) 101_554 . 3_565 N Mg4 Li2 H 115.2693(4) 101_554 . 4_555 N Mg4 Li2 H 120.59860(30) 101_554 . 5_555 N Mg4 Li2 H 64.7307(4) 101_554 . 6_555 N Mg4 Li2 H 59.40140(30) 101_554 . 7_565 N Mg4 Li2 H 115.2693(4) 101_554 . 8_565 N H Li2 H 123.9000(6) 1_555 . 2_565 N H Li2 H 144.3805(29) 1_555 . 3_565 N H Li2 H 71.6963(17) 1_555 . 4_555 N H Li2 H 72.8605(13) 1_555 . 5_555 N H Li2 H 7.10550(30) 1_555 . 6_555 N H Li2 H 118.8028(6) 1_555 . 7_565 N H Li2 H 138.4717(33) 1_555 . 8_565 N H Li2 H 71.6963(17) 2_565 . 3_565 N H Li2 H 133.047(4) 2_565 . 4_555 N H Li2 H 138.4717(33) 2_565 . 5_555 N H Li2 H 129.4614(8) 2_565 . 6_555 N H Li2 H 7.10550(30) 2_565 . 7_565 N H Li2 H 71.4487(22) 2_565 . 8_565 N H Li2 H 123.9000(6) 3_565 . 4_555 N H Li2 H 118.8028(6) 3_565 . 5_555 N H Li2 H 138.4717(33) 3_565 . 6_555 N H Li2 H 72.8605(13) 3_565 . 7_565 N H Li2 H 7.10550(30) 3_565 . 8_565 N H Li2 H 7.10560(30) 4_555 . 5_555 N H Li2 H 71.4487(22) 4_555 . 6_555 N H Li2 H 138.4717(33) 4_555 . 7_565 N H Li2 H 129.4614(8) 4_555 . 8_565 N H Li2 H 71.6963(17) 5_555 . 6_555 N H Li2 H 144.3805(29) 5_555 . 7_565 N H Li2 H 123.9000(6) 5_555 . 8_565 N H Li2 H 123.9000(6) 6_555 . 7_565 N H Li2 H 133.047(4) 6_555 . 8_565 N H Li2 H 71.6963(17) 7_565 . 8_565 N Li2 N Li2 107.65(20) 1_555 . 2_555 N Li2 N Li3 66.782(18) 1_555 . 1_555 N Li2 N Li3 171.11(26) 1_555 . 6_555 N Li2 N Li5 101.96(16) 1_555 . 2_556 N Li2 N Li5 113.04(16) 1_555 . 101_554 N Li2 N Mg3 66.782(18) 1_555 . 1_555 N Li2 N Mg3 171.11(26) 1_555 . 6_555 N Li2 N Mg4 71.66(13) 1_555 . 101_554 N Li2 N H 79.33(23) 1_555 . 1_555 N Li2 N H 46.09(12) 1_555 . 6_555 N Li2 N Li3 171.11(26) 2_555 . 1_555 N Li2 N Li3 66.782(18) 2_555 . 6_555 N Li2 N Li5 101.96(16) 2_555 . 2_556 N Li2 N Li5 113.04(16) 2_555 . 101_554 N Li2 N Mg3 171.11(26) 2_555 . 1_555 N Li2 N Mg3 66.782(18) 2_555 . 6_555 N Li2 N Mg4 71.66(13) 2_555 . 101_554 N Li2 N H 46.09(12) 2_555 . 1_555 N Li2 N H 79.33(23) 2_555 . 6_555 N Li3 N Li3 117.77(23) 1_555 . 6_555 N Li3 N Li5 73.30(14) 1_555 . 2_556 N Li3 N Li5 75.83(14) 1_555 . 101_554 N Li3 N Mg3 0.0 1_555 . 1_555 N Li3 N Mg3 117.77(23) 1_555 . 6_555 N Li3 N Mg4 111.62(15) 1_555 . 101_554 N Li3 N H 125.04(30) 1_555 . 1_555 N Li3 N H 92.01(14) 1_555 . 6_555 N Li3 N Li5 73.30(14) 6_555 . 2_556 N Li3 N Li5 75.83(14) 6_555 . 101_554 N Li3 N Mg3 117.77(23) 6_555 . 1_555 N Li3 N Mg3 0.0 6_555 . 6_555 N Li3 N Mg4 111.62(15) 6_555 . 101_554 N Li3 N H 92.01(14) 6_555 . 1_555 N Li3 N H 125.04(30) 6_555 . 6_555 N Li5 N Li5 117.92(23) 2_556 . 101_554 N Li5 N Mg3 73.30(14) 2_556 . 1_555 N Li5 N Mg3 73.30(14) 2_556 . 6_555 N Li5 N Mg4 168.32(27) 2_556 . 101_554 N Li5 N H 73.13(31) 2_556 . 1_555 N Li5 N H 73.13(31) 2_556 . 6_555 N Li5 N Mg3 75.83(14) 101_554 . 1_555 N Li5 N Mg3 75.83(14) 101_554 . 6_555 N Li5 N Mg4 73.76(17) 101_554 . 101_554 N Li5 N H 159.13(24) 101_554 . 1_555 N Li5 N H 159.13(24) 101_554 . 6_555 N Mg3 N Mg3 117.77(23) 1_555 . 6_555 N Mg3 N Mg4 111.62(15) 1_555 . 101_554 N Mg3 N H 125.04(30) 1_555 . 1_555 N Mg3 N H 92.01(14) 1_555 . 6_555 N Mg3 N Mg4 111.62(15) 6_555 . 101_554 N Mg3 N H 92.01(14) 6_555 . 1_555 N Mg3 N H 125.04(30) 6_555 . 6_555 N Mg4 N H 95.81(35) 101_554 . 1_555 N Mg4 N H 95.81(35) 101_554 . 6_555 N H N H 36.70(20) 1_555 . 6_555 N Li2 Li3 Li2 180.0 1_555 . 102_455 N Li2 Li3 N 59.16(12) 1_555 . 1_555 N Li2 Li3 N 59.16(12) 1_555 . 3_565 N Li2 Li3 N 120.84(12) 1_555 . 102_455 N Li2 Li3 N 120.84(12) 1_555 . 104_555 N Li2 Li3 Li5 87.51720(20) 1_555 . 2_556 N Li2 Li3 Li5 87.51720(20) 1_555 . 2_566 N Li2 Li3 Li5 92.48280(20) 1_555 . 101_454 N Li2 Li3 Li5 92.48280(20) 1_555 . 101_554 N Li2 Li3 H 42.9777(25) 1_555 . 6_555 N Li2 Li3 H 42.9777(25) 1_555 . 8_565 N Li2 Li3 H 137.0223(25) 1_555 . 105_555 N Li2 Li3 H 137.0223(25) 1_555 . 107_455 N Li2 Li3 N 120.84(12) 102_455 . 1_555 N Li2 Li3 N 120.84(12) 102_455 . 3_565 N Li2 Li3 N 59.16(12) 102_455 . 102_455 N Li2 Li3 N 59.16(12) 102_455 . 104_555 N Li2 Li3 Li5 92.48280(20) 102_455 . 2_556 N Li2 Li3 Li5 92.48280(20) 102_455 . 2_566 N Li2 Li3 Li5 87.51720(20) 102_455 . 101_454 N Li2 Li3 Li5 87.51720(20) 102_455 . 101_554 N Li2 Li3 H 137.0223(25) 102_455 . 6_555 N Li2 Li3 H 137.0223(25) 102_455 . 8_565 N Li2 Li3 H 42.9777(25) 102_455 . 105_555 N Li2 Li3 H 42.9777(25) 102_455 . 107_455 N N Li3 N 118.33(23) 1_555 . 3_565 N N Li3 N 105.23(11) 1_555 . 102_455 N N Li3 N 105.23(11) 1_555 . 104_555 N N Li3 Li5 54.49(14) 1_555 . 2_556 N N Li3 Li5 122.44(13) 1_555 . 2_566 N N Li3 Li5 132.31(14) 1_555 . 101_454 N N Li3 Li5 51.04(14) 1_555 . 101_554 N N Li3 H 23.20(13) 1_555 . 6_555 N N Li3 H 99.74(12) 1_555 . 8_565 N N Li3 H 99.17(13) 1_555 . 105_555 N N Li3 H 126.21(13) 1_555 . 107_455 N N Li3 N 105.23(11) 3_565 . 102_455 N N Li3 N 105.23(11) 3_565 . 104_555 N N Li3 Li5 122.44(13) 3_565 . 2_556 N N Li3 Li5 54.49(14) 3_565 . 2_566 N N Li3 Li5 51.04(14) 3_565 . 101_454 N N Li3 Li5 132.31(14) 3_565 . 101_554 N N Li3 H 99.74(12) 3_565 . 6_555 N N Li3 H 23.20(13) 3_565 . 8_565 N N Li3 H 126.21(13) 3_565 . 105_555 N N Li3 H 99.17(13) 3_565 . 107_455 N N Li3 N 118.33(23) 102_455 . 104_555 N N Li3 Li5 51.04(14) 102_455 . 2_556 N N Li3 Li5 132.31(14) 102_455 . 2_566 N N Li3 Li5 54.49(14) 102_455 . 101_454 N N Li3 Li5 122.44(13) 102_455 . 101_554 N N Li3 H 99.17(13) 102_455 . 6_555 N N Li3 H 126.21(13) 102_455 . 8_565 N N Li3 H 99.74(12) 102_455 . 105_555 N N Li3 H 23.20(13) 102_455 . 107_455 N N Li3 Li5 132.31(14) 104_555 . 2_556 N N Li3 Li5 51.04(14) 104_555 . 2_566 N N Li3 Li5 122.44(13) 104_555 . 101_454 N N Li3 Li5 54.49(14) 104_555 . 101_554 N N Li3 H 126.21(13) 104_555 . 6_555 N N Li3 H 99.17(13) 104_555 . 8_565 N N Li3 H 23.20(13) 104_555 . 105_555 N N Li3 H 99.74(12) 104_555 . 107_455 N Li5 Li3 Li5 175.0345(4) 2_556 . 2_566 N Li5 Li3 Li5 90.1075 2_556 . 101_454 N Li5 Li3 Li5 90.1075 2_556 . 101_554 N Li5 Li3 H 50.6161(18) 2_556 . 6_555 N Li5 Li3 H 124.8288(23) 2_556 . 8_565 N Li5 Li3 H 110.4056(7) 2_556 . 105_555 N Li5 Li3 H 73.4246(11) 2_556 . 107_455 N Li5 Li3 Li5 90.1075 2_566 . 101_454 N Li5 Li3 Li5 90.1075 2_566 . 101_554 N Li5 Li3 H 124.8288(23) 2_566 . 6_555 N Li5 Li3 H 50.6161(18) 2_566 . 8_565 N Li5 Li3 H 73.4246(11) 2_566 . 105_555 N Li5 Li3 H 110.4056(7) 2_566 . 107_455 N Li5 Li3 Li5 175.0345(4) 101_454 . 101_554 N Li5 Li3 H 110.4056(7) 101_454 . 6_555 N Li5 Li3 H 73.4246(11) 101_454 . 8_565 N Li5 Li3 H 124.8288(23) 101_454 . 105_555 N Li5 Li3 H 50.6161(18) 101_454 . 107_455 N Li5 Li3 H 73.4246(11) 101_554 . 6_555 N Li5 Li3 H 110.4056(7) 101_554 . 8_565 N Li5 Li3 H 50.6161(18) 101_554 . 105_555 N Li5 Li3 H 124.8288(23) 101_554 . 107_455 N H Li3 H 85.955(5) 6_555 . 8_565 N H Li3 H 122.3620(30) 6_555 . 105_555 N H Li3 H 122.3620(30) 6_555 . 107_455 N H Li3 H 122.3620(30) 8_565 . 105_555 N H Li3 H 122.3620(30) 8_565 . 107_455 N H Li3 H 85.955(5) 105_555 . 107_455 N N Li5 N 126.93(26) 2_556 . 4_556 N N Li5 N 105.05(11) 2_556 . 101_445 N N Li5 N 105.05(11) 2_556 . 103_555 N N Li5 Li3 130.65(5) 2_556 . 2_456 N N Li5 Li3 52.22(6) 2_556 . 2_556 N N Li5 Li3 52.22(6) 2_556 . 5_546 N N Li5 Li3 130.65(5) 2_556 . 5_556 N N Li5 Mg3 130.65(5) 2_556 . 2_456 N N Li5 Mg3 52.22(6) 2_556 . 2_556 N N Li5 Mg3 52.22(6) 2_556 . 5_546 N N Li5 Mg3 130.65(5) 2_556 . 5_556 N N Li5 Mg4 116.53(13) 2_556 . 1_555 N N Li5 H 24.75(12) 2_556 . 2_556 N N Li5 H 103.28(13) 2_556 . 4_556 N N Li5 H 103.28(13) 2_556 . 5_556 N N Li5 H 24.75(12) 2_556 . 7_556 N N Li5 N 105.05(11) 4_556 . 101_445 N N Li5 N 105.05(11) 4_556 . 103_555 N N Li5 Li3 52.22(6) 4_556 . 2_456 N N Li5 Li3 130.65(5) 4_556 . 2_556 N N Li5 Li3 130.65(5) 4_556 . 5_546 N N Li5 Li3 52.22(6) 4_556 . 5_556 N N Li5 Mg3 52.22(6) 4_556 . 2_456 N N Li5 Mg3 130.65(5) 4_556 . 2_556 N N Li5 Mg3 130.65(5) 4_556 . 5_546 N N Li5 Mg3 52.22(6) 4_556 . 5_556 N N Li5 Mg4 116.53(13) 4_556 . 1_555 N N Li5 H 103.28(13) 4_556 . 2_556 N N Li5 H 24.75(12) 4_556 . 4_556 N N Li5 H 24.75(12) 4_556 . 5_556 N N Li5 H 103.28(13) 4_556 . 7_556 N N Li5 N 108.91(28) 101_445 . 103_555 N N Li5 Li3 53.13(7) 101_445 . 2_456 N N Li5 Li3 123.34(8) 101_445 . 2_556 N N Li5 Li3 53.13(7) 101_445 . 5_546 N N Li5 Li3 123.34(8) 101_445 . 5_556 N N Li5 Mg3 53.13(7) 101_445 . 2_456 N N Li5 Mg3 123.34(8) 101_445 . 2_556 N N Li5 Mg3 53.13(7) 101_445 . 5_546 N N Li5 Mg3 123.34(8) 101_445 . 5_556 N N Li5 Mg4 54.45(14) 101_445 . 1_555 N N Li5 H 109.23(10) 101_445 . 2_556 N N Li5 H 123.61(9) 101_445 . 4_556 N N Li5 H 109.23(10) 101_445 . 5_556 N N Li5 H 123.61(9) 101_445 . 7_556 N N Li5 Li3 123.34(8) 103_555 . 2_456 N N Li5 Li3 53.13(7) 103_555 . 2_556 N N Li5 Li3 123.34(8) 103_555 . 5_546 N N Li5 Li3 53.13(7) 103_555 . 5_556 N N Li5 Mg3 123.34(8) 103_555 . 2_456 N N Li5 Mg3 53.13(7) 103_555 . 2_556 N N Li5 Mg3 123.34(8) 103_555 . 5_546 N N Li5 Mg3 53.13(7) 103_555 . 5_556 N N Li5 Mg4 54.45(14) 103_555 . 1_555 N N Li5 H 123.61(9) 103_555 . 2_556 N N Li5 H 109.23(10) 103_555 . 4_556 N N Li5 H 123.61(9) 103_555 . 5_556 N N Li5 H 109.23(10) 103_555 . 7_556 N Li3 Li5 Li3 175.0345(4) 2_456 . 2_556 N Li3 Li5 Li3 89.8925 2_456 . 5_546 N Li3 Li5 Li3 89.8925 2_456 . 5_556 N Li3 Li5 Mg3 0.0 2_456 . 2_456 N Li3 Li5 Mg3 175.0345(4) 2_456 . 2_556 N Li3 Li5 Mg3 89.8925 2_456 . 5_546 N Li3 Li5 Mg3 89.8925 2_456 . 5_556 N Li3 Li5 Mg4 87.51720(20) 2_456 . 1_555 N Li3 Li5 H 112.6296(9) 2_456 . 2_556 N Li3 Li5 H 71.3990(13) 2_456 . 4_556 N Li3 Li5 H 59.0955(21) 2_456 . 5_556 N Li3 Li5 H 125.4087(17) 2_456 . 7_556 N Li3 Li5 Li3 89.8925 2_556 . 5_546 N Li3 Li5 Li3 89.8925 2_556 . 5_556 N Li3 Li5 Mg3 175.0345(4) 2_556 . 2_456 N Li3 Li5 Mg3 0.0 2_556 . 2_556 N Li3 Li5 Mg3 89.8925 2_556 . 5_546 N Li3 Li5 Mg3 89.8925 2_556 . 5_556 N Li3 Li5 Mg4 87.51720(20) 2_556 . 1_555 N Li3 Li5 H 71.3990(13) 2_556 . 2_556 N Li3 Li5 H 112.6296(9) 2_556 . 4_556 N Li3 Li5 H 125.4087(17) 2_556 . 5_556 N Li3 Li5 H 59.0955(21) 2_556 . 7_556 N Li3 Li5 Li3 175.0345(4) 5_546 . 5_556 N Li3 Li5 Mg3 89.8925 5_546 . 2_456 N Li3 Li5 Mg3 89.8925 5_546 . 2_556 N Li3 Li5 Mg3 0.0 5_546 . 5_546 N Li3 Li5 Mg3 175.0345(4) 5_546 . 5_556 N Li3 Li5 Mg4 87.51720(20) 5_546 . 1_555 N Li3 Li5 H 59.0955(21) 5_546 . 2_556 N Li3 Li5 H 125.4087(17) 5_546 . 4_556 N Li3 Li5 H 112.6296(9) 5_546 . 5_556 N Li3 Li5 H 71.3990(13) 5_546 . 7_556 N Li3 Li5 Mg3 89.8925 5_556 . 2_456 N Li3 Li5 Mg3 89.8925 5_556 . 2_556 N Li3 Li5 Mg3 175.0345(4) 5_556 . 5_546 N Li3 Li5 Mg3 0.0 5_556 . 5_556 N Li3 Li5 Mg4 87.51720(20) 5_556 . 1_555 N Li3 Li5 H 125.4087(17) 5_556 . 2_556 N Li3 Li5 H 59.0955(21) 5_556 . 4_556 N Li3 Li5 H 71.3990(13) 5_556 . 5_556 N Li3 Li5 H 112.6296(9) 5_556 . 7_556 N Mg3 Li5 Mg3 175.0345(4) 2_456 . 2_556 N Mg3 Li5 Mg3 89.8925 2_456 . 5_546 N Mg3 Li5 Mg3 89.8925 2_456 . 5_556 N Mg3 Li5 Mg4 87.51720(20) 2_456 . 1_555 N Mg3 Li5 H 112.6296(9) 2_456 . 2_556 N Mg3 Li5 H 71.3990(13) 2_456 . 4_556 N Mg3 Li5 H 59.0955(21) 2_456 . 5_556 N Mg3 Li5 H 125.4087(17) 2_456 . 7_556 N Mg3 Li5 Mg3 89.8925 2_556 . 5_546 N Mg3 Li5 Mg3 89.8925 2_556 . 5_556 N Mg3 Li5 Mg4 87.51720(20) 2_556 . 1_555 N Mg3 Li5 H 71.3990(13) 2_556 . 2_556 N Mg3 Li5 H 112.6296(9) 2_556 . 4_556 N Mg3 Li5 H 125.4087(17) 2_556 . 5_556 N Mg3 Li5 H 59.0955(21) 2_556 . 7_556 N Mg3 Li5 Mg3 175.0345(4) 5_546 . 5_556 N Mg3 Li5 Mg4 87.51720(20) 5_546 . 1_555 N Mg3 Li5 H 59.0955(21) 5_546 . 2_556 N Mg3 Li5 H 125.4087(17) 5_546 . 4_556 N Mg3 Li5 H 112.6296(9) 5_546 . 5_556 N Mg3 Li5 H 71.3990(13) 5_546 . 7_556 N Mg3 Li5 Mg4 87.51720(20) 5_556 . 1_555 N Mg3 Li5 H 125.4087(17) 5_556 . 2_556 N Mg3 Li5 H 59.0955(21) 5_556 . 4_556 N Mg3 Li5 H 71.3990(13) 5_556 . 5_556 N Mg3 Li5 H 112.6296(9) 5_556 . 7_556 N Mg4 Li5 H 139.4132(25) 1_555 . 2_556 N Mg4 Li5 H 139.4132(25) 1_555 . 4_556 N Mg4 Li5 H 139.4132(25) 1_555 . 5_556 N Mg4 Li5 H 139.4132(25) 1_555 . 7_556 N H Li5 H 81.174(5) 2_556 . 4_556 N H Li5 H 78.966(5) 2_556 . 5_556 N H Li5 H 15.8359(8) 2_556 . 7_556 N H Li5 H 15.8359(8) 4_556 . 5_556 N H Li5 H 78.966(5) 4_556 . 7_556 N H Li5 H 81.174(5) 5_556 . 7_556 N Li2 Mg3 Li2 180.0 1_555 . 102_455 N Li2 Mg3 N 59.16(12) 1_555 . 1_555 N Li2 Mg3 N 59.16(12) 1_555 . 3_565 N Li2 Mg3 N 120.84(12) 1_555 . 102_455 N Li2 Mg3 N 120.84(12) 1_555 . 104_555 N Li2 Mg3 Li5 87.51720(20) 1_555 . 2_556 N Li2 Mg3 Li5 87.51720(20) 1_555 . 2_566 N Li2 Mg3 Li5 92.48280(20) 1_555 . 101_454 N Li2 Mg3 Li5 92.48280(20) 1_555 . 101_554 N Li2 Mg3 H 42.9777(25) 1_555 . 6_555 N Li2 Mg3 H 42.9777(25) 1_555 . 8_565 N Li2 Mg3 H 137.0223(25) 1_555 . 105_555 N Li2 Mg3 H 137.0223(25) 1_555 . 107_455 N Li2 Mg3 N 120.84(12) 102_455 . 1_555 N Li2 Mg3 N 120.84(12) 102_455 . 3_565 N Li2 Mg3 N 59.16(12) 102_455 . 102_455 N Li2 Mg3 N 59.16(12) 102_455 . 104_555 N Li2 Mg3 Li5 92.48280(20) 102_455 . 2_556 N Li2 Mg3 Li5 92.48280(20) 102_455 . 2_566 N Li2 Mg3 Li5 87.51720(20) 102_455 . 101_454 N Li2 Mg3 Li5 87.51720(20) 102_455 . 101_554 N Li2 Mg3 H 137.0223(25) 102_455 . 6_555 N Li2 Mg3 H 137.0223(25) 102_455 . 8_565 N Li2 Mg3 H 42.9777(25) 102_455 . 105_555 N Li2 Mg3 H 42.9777(25) 102_455 . 107_455 N N Mg3 N 118.33(23) 1_555 . 3_565 N N Mg3 N 105.23(11) 1_555 . 102_455 N N Mg3 N 105.23(11) 1_555 . 104_555 N N Mg3 Li5 54.49(14) 1_555 . 2_556 N N Mg3 Li5 122.44(13) 1_555 . 2_566 N N Mg3 Li5 132.31(14) 1_555 . 101_454 N N Mg3 Li5 51.04(14) 1_555 . 101_554 N N Mg3 H 23.20(13) 1_555 . 6_555 N N Mg3 H 99.74(12) 1_555 . 8_565 N N Mg3 H 99.17(13) 1_555 . 105_555 N N Mg3 H 126.21(13) 1_555 . 107_455 N N Mg3 N 105.23(11) 3_565 . 102_455 N N Mg3 N 105.23(11) 3_565 . 104_555 N N Mg3 Li5 122.44(13) 3_565 . 2_556 N N Mg3 Li5 54.49(14) 3_565 . 2_566 N N Mg3 Li5 51.04(14) 3_565 . 101_454 N N Mg3 Li5 132.31(14) 3_565 . 101_554 N N Mg3 H 99.74(12) 3_565 . 6_555 N N Mg3 H 23.20(13) 3_565 . 8_565 N N Mg3 H 126.21(13) 3_565 . 105_555 N N Mg3 H 99.17(13) 3_565 . 107_455 N N Mg3 N 118.33(23) 102_455 . 104_555 N N Mg3 Li5 51.04(14) 102_455 . 2_556 N N Mg3 Li5 132.31(14) 102_455 . 2_566 N N Mg3 Li5 54.49(14) 102_455 . 101_454 N N Mg3 Li5 122.44(13) 102_455 . 101_554 N N Mg3 H 99.17(13) 102_455 . 6_555 N N Mg3 H 126.21(13) 102_455 . 8_565 N N Mg3 H 99.74(12) 102_455 . 105_555 N N Mg3 H 23.20(13) 102_455 . 107_455 N N Mg3 Li5 132.31(14) 104_555 . 2_556 N N Mg3 Li5 51.04(14) 104_555 . 2_566 N N Mg3 Li5 122.44(13) 104_555 . 101_454 N N Mg3 Li5 54.49(14) 104_555 . 101_554 N N Mg3 H 126.21(13) 104_555 . 6_555 N N Mg3 H 99.17(13) 104_555 . 8_565 N N Mg3 H 23.20(13) 104_555 . 105_555 N N Mg3 H 99.74(12) 104_555 . 107_455 N Li5 Mg3 Li5 175.0345(4) 2_556 . 2_566 N Li5 Mg3 Li5 90.1075 2_556 . 101_454 N Li5 Mg3 Li5 90.1075 2_556 . 101_554 N Li5 Mg3 H 50.6161(18) 2_556 . 6_555 N Li5 Mg3 H 124.8288(23) 2_556 . 8_565 N Li5 Mg3 H 110.4056(7) 2_556 . 105_555 N Li5 Mg3 H 73.4246(11) 2_556 . 107_455 N Li5 Mg3 Li5 90.1075 2_566 . 101_454 N Li5 Mg3 Li5 90.1075 2_566 . 101_554 N Li5 Mg3 H 124.8288(23) 2_566 . 6_555 N Li5 Mg3 H 50.6161(18) 2_566 . 8_565 N Li5 Mg3 H 73.4246(11) 2_566 . 105_555 N Li5 Mg3 H 110.4056(7) 2_566 . 107_455 N Li5 Mg3 Li5 175.0345(4) 101_454 . 101_554 N Li5 Mg3 H 110.4056(7) 101_454 . 6_555 N Li5 Mg3 H 73.4246(11) 101_454 . 8_565 N Li5 Mg3 H 124.8288(23) 101_454 . 105_555 N Li5 Mg3 H 50.6161(18) 101_454 . 107_455 N Li5 Mg3 H 73.4246(11) 101_554 . 6_555 N Li5 Mg3 H 110.4056(7) 101_554 . 8_565 N Li5 Mg3 H 50.6161(18) 101_554 . 105_555 N Li5 Mg3 H 124.8288(23) 101_554 . 107_455 N H Mg3 H 85.955(5) 6_555 . 8_565 N H Mg3 H 122.3620(30) 6_555 . 105_555 N H Mg3 H 122.3620(30) 6_555 . 107_455 N H Mg3 H 122.3620(30) 8_565 . 105_555 N H Mg3 H 122.3620(30) 8_565 . 107_455 N H Mg3 H 85.955(5) 105_555 . 107_455 N Li2 Mg4 Li2 180.0 101_445 . 101_545 N Li2 Mg4 Li2 90.0 101_445 . 102_445 N Li2 Mg4 Li2 90.0 101_445 . 102_455 N Li2 Mg4 N 56.25(7) 101_445 . 101_445 N Li2 Mg4 N 56.25(7) 101_445 . 102_455 N Li2 Mg4 N 123.75(7) 101_445 . 103_555 N Li2 Mg4 N 123.75(7) 101_445 . 104_545 N Li2 Mg4 Li5 90.0 101_445 . 1_555 N Li2 Mg4 Li5 90.0 101_445 . 2_556 N Li2 Mg4 Li2 90.0 101_545 . 102_445 N Li2 Mg4 Li2 90.0 101_545 . 102_455 N Li2 Mg4 N 123.75(7) 101_545 . 101_445 N Li2 Mg4 N 123.75(7) 101_545 . 102_455 N Li2 Mg4 N 56.25(7) 101_545 . 103_555 N Li2 Mg4 N 56.25(7) 101_545 . 104_545 N Li2 Mg4 Li5 90.0 101_545 . 1_555 N Li2 Mg4 Li5 90.0 101_545 . 2_556 N Li2 Mg4 Li2 180.0 102_445 . 102_455 N Li2 Mg4 N 56.25(7) 102_445 . 101_445 N Li2 Mg4 N 123.75(7) 102_445 . 102_455 N Li2 Mg4 N 123.75(7) 102_445 . 103_555 N Li2 Mg4 N 56.25(7) 102_445 . 104_545 N Li2 Mg4 Li5 90.0 102_445 . 1_555 N Li2 Mg4 Li5 90.0 102_445 . 2_556 N Li2 Mg4 N 123.75(7) 102_455 . 101_445 N Li2 Mg4 N 56.25(7) 102_455 . 102_455 N Li2 Mg4 N 56.25(7) 102_455 . 103_555 N Li2 Mg4 N 123.75(7) 102_455 . 104_545 N Li2 Mg4 Li5 90.0 102_455 . 1_555 N Li2 Mg4 Li5 90.0 102_455 . 2_556 N N Mg4 N 112.50(14) 101_445 . 102_455 N N Mg4 N 103.58(27) 101_445 . 103_555 N N Mg4 N 112.50(14) 101_445 . 104_545 N N Mg4 Li5 51.79(14) 101_445 . 1_555 N N Mg4 Li5 128.21(14) 101_445 . 2_556 N N Mg4 N 112.50(14) 102_455 . 103_555 N N Mg4 N 103.58(27) 102_455 . 104_545 N N Mg4 Li5 128.21(14) 102_455 . 1_555 N N Mg4 Li5 51.79(14) 102_455 . 2_556 N N Mg4 N 112.50(14) 103_555 . 104_545 N N Mg4 Li5 51.79(14) 103_555 . 1_555 N N Mg4 Li5 128.21(14) 103_555 . 2_556 N N Mg4 Li5 128.21(14) 104_545 . 1_555 N N Mg4 Li5 51.79(14) 104_545 . 2_556 N Li5 Mg4 Li5 180.0 1_555 . 2_556 N Li2 H Li2 129.4088(26) 1_555 . 2_555 N Li2 H N 77.09(15) 1_555 . 1_555 N Li2 H Li3 141.8294(4) 1_555 . 6_555 N Li2 H Li5 103.7218(16) 1_555 . 2_556 N Li2 H Mg3 141.8294(4) 1_555 . 6_555 N Li2 H H 21.7428(12) 1_555 . 6_555 N Li2 H N 111.45(19) 2_555 . 1_555 N Li2 H Li3 70.499(4) 2_555 . 6_555 N Li2 H Li5 126.6037(10) 2_555 . 2_556 N Li2 H Mg3 70.499(4) 2_555 . 6_555 N Li2 H H 151.1516(14) 2_555 . 6_555 N N H Li3 64.79(15) 1_555 . 6_555 N N H Li5 82.12(32) 1_555 . 2_556 N N H Mg3 64.79(15) 1_555 . 6_555 N N H H 71.65(10) 1_555 . 6_555 N Li3 H Li5 70.288(4) 6_555 . 2_556 N Li3 H Mg3 0.0 6_555 . 6_555 N Li3 H H 130.6171(23) 6_555 . 6_555 N Li5 H Mg3 70.288(4) 2_556 . 6_555 N Li5 H H 82.0820(4) 2_556 . 6_555 N Mg3 H H 130.6171(23) 6_555 . 6_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 Li2 N 2.2468(29) . 1_555 N Li2 N 2.2468(29) . 2_565 N Li2 N 2.2468(29) . 3_565 N Li2 N 2.2468(29) . 4_555 N Li2 Li3 2.40476(18) . 1_555 N Li2 Li3 2.40476(18) . 5_555 N Li2 Li5 3.44080(14) . 1_554 N Li2 Li5 3.44080(14) . 1_564 N Li2 Li5 3.44080(14) . 2_556 N Li2 Li5 3.44080(14) . 2_566 N Li2 Mg3 2.40476(18) . 1_555 N Li2 Mg3 2.40476(18) . 5_555 N Li2 Mg4 2.56490(11) . 101_454 N Li2 Mg4 2.56490(11) . 101_554 N Li2 H 2.26518(9) . 1_555 N Li2 H 1.73912(7) . 2_565 N Li2 H 2.26518(9) . 3_565 N Li2 H 1.73912(7) . 4_555 N Li2 H 2.26518(9) . 5_555 N Li2 H 1.73912(7) . 6_555 N Li2 H 2.26518(9) . 7_565 N Li2 H 1.73912(7) . 8_565 N N Li2 2.2468(29) . 1_555 N N Li2 2.2468(29) . 2_555 N N Li3 2.1184(26) . 1_555 N N Li3 2.1184(26) . 6_555 N N Li5 2.182(5) . 2_556 N N Li5 2.059(5) . 101_554 N N Mg3 2.1184(26) . 1_555 N N Mg3 2.1184(26) . 6_555 N N Mg4 2.132(5) . 101_554 N N H 0.922(5) . 1_555 N N H 0.922(5) . 6_555 N Li3 Li2 2.40476(18) . 1_555 N Li3 Li2 2.40476(18) . 102_455 N Li3 N 2.1184(26) . 1_555 N Li3 N 2.1184(26) . 3_565 N Li3 N 2.1184(26) . 102_455 N Li3 N 2.1184(26) . 104_555 N Li3 Li5 2.56731(11) . 2_556 N Li3 Li5 2.56731(11) . 2_566 N Li3 Li5 2.56731(11) . 101_454 N Li3 Li5 2.56731(11) . 101_554 N Li3 Mg4 3.51591(15) . 1_555 N Li3 Mg4 3.51591(15) . 1_565 N Li3 Mg4 3.51591(15) . 101_454 N Li3 Mg4 3.51591(15) . 101_554 N Li3 H 2.33993(11) . 6_555 N Li3 H 2.33993(11) . 8_565 N Li3 H 2.33993(11) . 105_555 N Li3 H 2.33993(11) . 107_455 N Li5 Li2 3.44080(14) . 1_546 N Li5 Li2 3.44080(14) . 1_556 N Li5 Li2 3.44080(14) . 2_456 N Li5 Li2 3.44080(14) . 2_556 N Li5 N 2.182(5) . 2_556 N Li5 N 2.182(5) . 4_556 N Li5 N 2.059(5) . 101_445 N Li5 N 2.059(5) . 103_555 N Li5 Li3 2.56731(11) . 2_456 N Li5 Li3 2.56731(11) . 2_556 N Li5 Li3 2.56731(11) . 5_546 N Li5 Li3 2.56731(11) . 5_556 N Li5 Mg3 2.56731(11) . 2_456 N Li5 Mg3 2.56731(11) . 2_556 N Li5 Mg3 2.56731(11) . 5_546 N Li5 Mg3 2.56731(11) . 5_556 N Li5 Mg4 2.51598(19) . 1_555 N Li5 H 2.10782(10) . 2_556 N Li5 H 2.10782(10) . 4_556 N Li5 H 2.10782(10) . 5_556 N Li5 H 2.10782(10) . 7_556 N Mg3 Li2 2.40476(18) . 1_555 N Mg3 Li2 2.40476(18) . 102_455 N Mg3 N 2.1184(26) . 1_555 N Mg3 N 2.1184(26) . 3_565 N Mg3 N 2.1184(26) . 102_455 N Mg3 N 2.1184(26) . 104_555 N Mg3 Li5 2.56731(11) . 2_556 N Mg3 Li5 2.56731(11) . 2_566 N Mg3 Li5 2.56731(11) . 101_454 N Mg3 Li5 2.56731(11) . 101_554 N Mg3 Mg4 3.51591(15) . 1_555 N Mg3 Mg4 3.51591(15) . 1_565 N Mg3 Mg4 3.51591(15) . 101_454 N Mg3 Mg4 3.51591(15) . 101_554 N Mg3 H 2.75350(11) . 1_555 N Mg3 H 2.75350(11) . 3_565 N Mg3 H 2.33993(11) . 6_555 N Mg3 H 2.33993(11) . 8_565 N Mg3 H 2.75350(11) . 102_455 N Mg3 H 2.75350(11) . 104_555 N Mg3 H 2.33993(11) . 105_555 N Mg3 H 2.33993(11) . 107_455 N Mg4 Li2 2.56490(11) . 101_445 N Mg4 Li2 2.56490(11) . 101_545 N Mg4 Li2 2.56490(11) . 102_445 N Mg4 Li2 2.56490(11) . 102_455 N Mg4 N 2.132(5) . 101_445 N Mg4 N 2.132(5) . 102_455 N Mg4 N 2.132(5) . 103_555 N Mg4 N 2.132(5) . 104_545 N Mg4 Li3 3.51591(15) . 1_545 N Mg4 Li3 3.51591(15) . 1_555 N Mg4 Li3 3.51591(15) . 2_456 N Mg4 Li3 3.51591(15) . 2_556 N Mg4 Li3 3.51591(15) . 5_546 N Mg4 Li3 3.51591(15) . 5_556 N Mg4 Li3 3.51591(15) . 6_455 N Mg4 Li3 3.51591(15) . 6_555 N Mg4 Li5 2.51598(19) . 1_555 N Mg4 Li5 2.51598(19) . 2_556 N Mg4 Mg3 3.51591(15) . 1_545 N Mg4 Mg3 3.51591(15) . 1_555 N Mg4 Mg3 3.51591(15) . 2_456 N Mg4 Mg3 3.51591(15) . 2_556 N Mg4 Mg3 3.51591(15) . 5_546 N Mg4 Mg3 3.51591(15) . 5_556 N Mg4 Mg3 3.51591(15) . 6_455 N Mg4 Mg3 3.51591(15) . 6_555 N Mg4 H 2.40728(10) . 101_445 N Mg4 H 2.40728(10) . 102_455 N Mg4 H 2.40728(10) . 103_555 N Mg4 H 2.40728(10) . 104_545 N Mg4 H 2.40728(10) . 105_545 N Mg4 H 2.40728(10) . 106_445 N Mg4 H 2.40728(10) . 107_455 N Mg4 H 2.40728(10) . 108_555 N H Li2 2.26518(9) . 1_555 N H Li2 1.73912(7) . 2_555 N H N 0.922(5) . 1_555 N H Li3 2.33993(11) . 6_555 N H Li5 2.10782(10) . 2_556 N H Mg3 2.75350(11) . 1_555 N H Mg3 2.33993(11) . 6_555 N H Mg4 2.40728(10) . 101_554 N H H 0.580730(30) . 6_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 31.0 0.03226 32.35592 32.35592 27.0 0.0370 32.35331 32.35331 27.0 0.0370 32.35180 32.35180 44.0 0.02273 32.35139 32.35139 33.0 0.03030 32.35206 32.35206 31.0 0.03226 32.35381 32.35381 28.0 0.0357 32.35664 32.35664 27.0 0.0370 32.36053 32.36053 33.0 0.03030 32.36549 32.36549 32.0 0.03125 32.37149 32.37149 25.0 0.0400 32.37855 32.37855 25.0 0.0400 32.38663 32.38663 26.0 0.0385 32.39576 32.39576 20.0 0.0500 32.40591 32.40591 23.0 0.0435 32.41707 32.41707 29.0 0.03448 32.42925 32.42925 25.0 0.0400 32.44243 32.44243 28.0 0.0357 32.45661 32.45661 32.0 0.03125 32.47179 32.47179 29.0 0.03448 32.48794 32.48794 39.0 0.02564 32.50507 32.50507 33.0 0.03030 32.52317 32.52317 25.0 0.0400 32.54224 32.54224 32.0 0.03125 32.56227 32.56227 25.0 0.0400 32.58324 32.58324 28.0 0.0357 32.60516 32.60516 27.0 0.0370 32.62802 32.62802 31.0 0.03226 32.65181 32.65181 38.0 0.02632 32.67652 32.67652 29.0 0.03448 32.70215 32.70215 29.0 0.03448 32.72869 32.72869 32.0 0.03125 32.75614 32.75614 27.0 0.0370 32.78448 32.78448 33.0 0.03030 32.81372 32.81372 25.0 0.0400 32.84385 32.84385 28.0 0.0357 32.87484 32.87484 34.0 0.02941 32.90671 32.90671 36.0 0.02778 32.93945 32.93945 27.0 0.0370 32.97306 32.97306 38.0 0.02632 33.00750 33.00750 28.0 0.0357 33.04280 33.04280 35.0 0.02857 33.07895 33.07895 39.0 0.02564 33.11592 33.11592 32.0 0.03125 33.15372 33.15372 41.0 0.02439 33.19235 33.19235 33.0 0.03030 33.23179 33.23179 33.0 0.03030 33.27204 33.27204 33.0 0.03030 33.31309 33.31309 38.0 0.02632 33.35494 33.35494 33.0 0.03030 33.39758 33.39758 33.0 0.03030 33.44100 33.44100 28.0 0.0357 33.48521 33.48521 34.0 0.02941 33.53019 33.53019 41.0 0.02439 33.57593 33.57593 35.0 0.02857 33.62243 33.62243 38.0 0.02632 33.66969 33.66969 35.0 0.02857 33.71770 33.71770 47.0 0.02128 33.76645 33.76645 26.0 0.0385 33.81593 33.81593 34.0 0.02941 33.86615 33.86615 22.0 0.0455 33.91709 33.91709 34.0 0.02941 33.96875 33.96875 38.0 0.02632 34.02111 34.02111 34.0 0.02941 34.07419 34.07419 32.0 0.03125 34.12798 34.12798 26.0 0.0385 34.18245 34.18245 34.0 0.02941 34.23761 34.23761 40.0 0.02500 34.29346 34.29346 40.0 0.02500 34.34998 34.34998 37.0 0.02703 34.40717 34.40717 34.0 0.02941 34.46504 34.61236 41.0 0.02439 34.52356 34.74741 31.0 0.03226 34.58274 34.81137 31.0 0.03226 34.64257 34.87612 37.0 0.02703 34.70304 34.94168 47.0 0.02128 34.76415 35.00806 29.0 0.03448 34.82589 35.07523 36.0 0.02778 34.88825 35.14321 44.0 0.02273 34.95124 35.21202 40.0 0.02500 35.01484 35.28163 41.0 0.02439 35.07906 35.35207 34.0 0.02941 35.14388 35.42333 35.0 0.02857 35.20929 35.49541 36.0 0.02778 35.27529 35.56834 38.0 0.02632 35.34189 35.64210 41.0 0.02439 35.40907 35.71672 53.0 0.01887 35.47682 35.79219 45.0 0.02222 35.54515 35.86852 49.0 0.02041 35.61404 35.94573 36.0 0.02778 35.68349 36.02383 34.0 0.02941 35.75350 36.10283 36.0 0.02778 35.82406 36.18273 43.0 0.02326 35.89516 36.26355 40.0 0.02500 35.96680 36.34532 37.0 0.02703 36.03897 36.82183 41.0 0.02439 36.11168 37.10992 39.0 0.02564 36.18491 37.20747 24.0 0.0417 36.25866 37.30647 36.0 0.02778 36.33291 37.40692 32.0 0.03125 36.40768 37.50892 38.0 0.02632 36.48294 37.61248 46.0 0.02174 36.55871 37.71768 52.0 0.01923 36.63497 37.82457 44.0 0.02273 36.71171 37.93319 43.0 0.02326 36.78894 38.04362 29.0 0.03448 36.86664 38.15596 41.0 0.02439 36.94482 38.27025 35.0 0.02857 37.02346 38.38659 36.0 0.02778 37.10256 38.50507 50.0 0.02000 37.18213 38.62579 33.0 0.03030 37.26214 38.74885 54.0 0.01852 37.34259 38.87437 37.0 0.02703 37.42350 39.00249 48.0 0.02083 37.50483 39.13334 36.0 0.02778 37.58660 39.26706 33.0 0.03030 37.66879 39.40382 39.0 0.02564 37.75141 39.54381 39.0 0.02564 37.83445 39.68721 49.0 0.02041 37.91789 39.83424 33.0 0.03030 38.00175 39.98515 49.0 0.02041 38.08600 40.14020 44.0 0.02273 38.17066 40.29966 41.0 0.02439 38.25571 40.46387 50.0 0.02000 38.34114 40.63316 46.0 0.02174 38.42696 40.80795 53.0 0.01887 38.51316 40.98864 47.0 0.02128 38.59973 41.17575 46.0 0.02174 38.68667 41.36982 60.0 0.01667 38.77398 41.57144 51.0 0.01961 38.86165 41.78132 50.0 0.02000 38.94966 42.00020 42.0 0.02381 39.03804 42.22900 55.0 0.01818 39.12675 42.46870 47.0 0.02128 39.21582 42.72045 38.0 0.02632 39.30521 42.98552 40.0 0.02500 39.39494 43.26545 43.0 0.02326 39.48500 43.56196 52.0 0.01923 39.57537 43.87704 54.0 0.01852 39.66608 44.21309 52.0 0.01923 39.75708 44.57281 43.0 0.02326 39.84841 44.95951 54.0 0.01852 39.94004 45.37703 54.0 0.01852 40.03197 45.83001 46.0 0.02174 40.12419 46.32401 57.0 0.01754 40.21671 46.86583 53.0 0.01887 40.30951 47.46375 55.0 0.01818 40.40260 48.12808 57.0 0.01754 40.49597 48.87162 58.0 0.01724 40.58962 49.71060 55.0 0.01818 40.68353 50.66574 51.0 0.01961 40.77770 51.76394 61.0 0.01639 40.87214 53.04051 46.0 0.02174 40.96684 54.54269 69.0 0.01449 41.06180 56.33474 80.0 0.01250 41.15699 58.50592 70.0 0.01429 41.25244 61.18361 91.0 0.01099 41.34813 64.55827 67.0 0.01493 41.44405 68.94273 96.0 0.01042 41.54020 74.93730 95.0 0.01053 41.63659 83.86684 135.0 0.00741 41.73319 98.69476 164.0 0.00610 41.83002 125.24181 223.0 0.00448 41.92706 172.42886 243.0 0.00412 42.02432 249.23669 338.0 0.002959 42.12177 356.58270 402.0 0.002488 42.21944 472.33109 510.0 0.001961 42.31730 537.71259 462.0 0.002165 42.41536 503.28314 390.0 0.002564 42.51361 398.85135 269.0 0.00372 42.61205 287.20984 168.0 0.00595 42.71067 201.93907 140.0 0.00714 42.80948 147.98340 98.0 0.01020 42.90845 118.02449 90.0 0.01111 43.00760 102.71970 105.0 0.00952 43.10693 95.26899 90.0 0.01111 43.20640 92.00353 84.0 0.01190 43.30605 91.32195 100.0 0.01000 43.40584 92.65202 115.0 0.00870 43.50580 95.90401 94.0 0.01064 43.60590 101.28719 136.0 0.00735 43.70613 109.33335 134.0 0.00746 43.80652 121.14994 159.0 0.00629 43.90704 139.20316 197.0 0.00508 44.00770 169.21651 276.0 0.00362 44.10848 223.39423 358.0 0.002793 44.20939 322.91504 475.0 0.002105 44.31043 494.05670 724.0 0.001381 44.41158 751.68524 878.0 0.001139 44.51285 1064.95886 1100.0 0.000909 44.61423 1306.73438 1203.0 0.000831 44.71572 1304.95044 990.0 0.001010 44.81731 1065.58496 703.0 0.001422 44.91900 754.78180 444.0 0.002252 45.02079 496.61896 310.0 0.003226 45.12267 323.89954 232.0 0.00431 45.22464 222.65231 178.0 0.00562 45.32670 166.92998 152.0 0.00658 45.42884 135.59035 130.0 0.00769 45.53106 116.29061 109.0 0.00917 45.63335 103.13708 104.0 0.00962 45.73572 93.52079 108.0 0.00926 45.83816 86.20345 108.0 0.00926 45.94066 80.49728 98.0 0.01020 46.04322 75.96661 96.0 0.01042 46.14584 72.31536 90.0 0.01111 46.24852 69.33485 78.0 0.01282 46.35125 66.87452 90.0 0.01111 46.45403 64.82365 89.0 0.01124 46.55685 63.09939 80.0 0.01250 46.65971 61.63875 63.0 0.01587 46.76262 60.39326 73.0 0.01370 46.86555 59.32505 47.0 0.02128 46.96852 58.40424 93.0 0.01075 47.07152 57.60700 82.0 0.01220 47.17455 56.91412 63.0 0.01587 47.27758 56.31001 55.0 0.01818 47.38065 55.78188 65.0 0.01538 47.48372 55.31916 77.0 0.01299 47.58681 54.91310 58.0 0.01724 47.68991 54.55633 66.0 0.01515 47.79302 54.24266 71.0 0.01408 47.89613 53.96684 69.0 0.01449 47.99924 53.72444 72.0 0.01389 48.10235 53.51159 61.0 0.01639 48.20544 53.32503 71.0 0.01408 48.30853 53.16191 72.0 0.01389 48.41161 53.01978 61.0 0.01639 48.51466 52.89648 71.0 0.01408 48.61770 52.79015 56.0 0.01786 48.72073 52.69914 72.0 0.01389 48.82372 52.62199 57.0 0.01754 48.92668 52.55743 54.0 0.01852 49.02962 52.50434 72.0 0.01389 49.13252 52.46170 63.0 0.01587 49.23538 52.42863 71.0 0.01408 49.33820 52.40430 66.0 0.01515 49.44099 52.38805 58.0 0.01724 49.54372 52.37920 61.0 0.01639 49.64641 52.37720 61.0 0.01639 49.74905 52.38152 56.0 0.01786 49.85163 52.39170 73.0 0.01370 49.95415 52.40734 62.0 0.01613 50.05662 52.42804 58.0 0.01724 50.15902 52.45346 51.0 0.01961 50.26136 52.48334 61.0 0.01639 50.36362 52.51735 73.0 0.01370 50.46582 52.55527 58.0 0.01724 50.56794 52.59688 59.0 0.01695 50.66999 52.64198 59.0 0.01695 50.77195 52.69041 66.0 0.01515 50.87383 52.74200 52.0 0.01923 50.97564 52.79664 60.0 0.01667 51.07734 52.85419 43.0 0.02326 51.17897 52.91460 49.0 0.02041 51.28050 52.97776 77.0 0.01299 51.38193 53.04365 64.0 0.01563 51.48326 53.11223 63.0 0.01587 51.58450 53.18351 44.0 0.02273 51.68563 53.25750 76.0 0.01316 51.78665 53.33426 53.0 0.01887 51.88756 53.41388 64.0 0.01563 51.98837 53.34693 64.0 0.01563 52.08906 53.36151 57.0 0.01754 52.18964 53.45521 67.0 0.01493 52.29009 53.55243 55.0 0.01818 52.39042 53.65360 62.0 0.01613 52.49063 53.75918 64.0 0.01563 52.59072 53.86980 55.0 0.01818 52.69068 53.98625 56.0 0.01786 52.79050 54.10954 63.0 0.01587 52.89019 54.24098 55.0 0.01818 52.98975 54.38226 60.0 0.01667 53.08916 54.53560 63.0 0.01587 53.18844 54.70398 57.0 0.01754 53.28757 54.89140 57.0 0.01754 53.38655 55.10336 70.0 0.01429 53.48539 55.34761 60.0 0.01667 53.58408 55.63518 63.0 0.01587 53.68262 55.98248 50.0 0.02000 53.78100 56.41525 59.0 0.01695 53.87922 56.97919 65.0 0.01538 53.97728 57.76984 63.0 0.01587 54.07518 59.00616 69.0 0.01449 54.17292 61.15693 65.0 0.01538 54.27049 65.03345 79.0 0.01266 54.36790 71.22430 75.0 0.01333 54.46513 80.73634 107.0 0.00935 54.56219 91.75228 114.0 0.00877 54.65907 98.22186 117.0 0.00855 54.75578 95.29265 95.0 0.01053 54.85230 85.72496 73.0 0.01370 54.94865 75.40528 75.0 0.01333 55.04481 67.69704 69.0 0.01449 55.14079 62.94754 61.0 0.01639 55.23658 60.32821 62.0 0.01613 55.33217 58.93262 43.0 0.02326 55.42758 58.15481 58.0 0.01724 55.52279 57.68302 51.0 0.01961 55.61781 57.37721 62.0 0.01613 55.71262 57.17371 63.0 0.01587 55.80723 57.03941 42.0 0.02381 55.90165 56.95430 48.0 0.02083 55.99586 56.90523 54.0 0.01852 56.08986 56.88312 57.0 0.01754 56.18365 56.88156 45.0 0.02222 56.27724 56.89591 54.0 0.01852 56.37061 56.92275 47.0 0.02128 56.46377 56.95950 55.0 0.01818 56.55671 57.00423 50.0 0.02000 56.64943 57.05541 55.0 0.01818 56.74194 57.11189 53.0 0.01887 56.83422 57.17272 67.0 0.01493 56.92627 57.23716 63.0 0.01587 57.01810 57.30461 55.0 0.01818 57.10971 57.37459 57.0 0.01754 57.20108 57.44670 48.0 0.02083 57.29222 57.52058 58.0 0.01724 57.38313 57.59600 45.0 0.02222 57.47381 57.67270 57.0 0.01754 57.56425 58.88350 57.0 0.01754 57.65445 58.98631 51.0 0.01961 57.74442 59.65960 61.0 0.01639 57.83413 59.77760 51.0 0.01961 57.92361 59.89741 53.0 0.01887 58.01284 60.01897 47.0 0.02128 58.10182 60.14230 48.0 0.02083 58.19056 60.26735 56.0 0.01786 58.27904 60.39415 48.0 0.02083 58.36728 60.52272 67.0 0.01493 58.45525 60.65306 54.0 0.01852 58.54297 60.78522 50.0 0.02000 58.63044 60.91924 69.0 0.01449 58.71765 61.05519 55.0 0.01818 58.80460 61.19312 63.0 0.01587 58.89128 61.33309 48.0 0.02083 58.97770 61.47519 36.0 0.02778 59.06386 61.61951 49.0 0.02041 59.14975 61.76614 60.0 0.01667 59.23537 61.91520 62.0 0.01613 59.32072 62.06679 58.0 0.01724 59.40581 62.22104 56.0 0.01786 59.49062 62.37809 48.0 0.02083 59.57516 62.53810 56.0 0.01786 59.65942 62.70122 57.0 0.01754 59.74340 62.86761 52.0 0.01923 59.82710 63.03749 54.0 0.01852 59.91053 63.21105 64.0 0.01563 59.99367 63.38848 43.0 0.02326 60.07653 63.57006 54.0 0.01852 60.15910 63.75603 63.0 0.01587 60.24139 63.94666 50.0 0.02000 60.32340 64.14227 62.0 0.01613 60.40511 64.34316 40.0 0.02500 60.48654 64.54971 66.0 0.01515 60.56767 64.76227 57.0 0.01754 60.64851 64.98127 56.0 0.01786 60.72906 65.20718 67.0 0.01493 60.80931 65.44045 49.0 0.02041 60.88926 65.68166 74.0 0.01351 60.96892 65.93135 42.0 0.02381 61.04827 66.24886 58.0 0.01724 61.12734 66.51877 58.0 0.01724 61.20609 66.82870 58.0 0.01724 61.28454 67.12134 44.0 0.02273 61.36269 67.42641 51.0 0.01961 61.44053 67.74490 61.0 0.01639 61.51807 68.07796 70.0 0.01429 61.59530 68.42679 56.0 0.01786 61.67222 68.79282 63.0 0.01587 61.74883 69.17751 67.0 0.01493 61.82513 69.58260 57.0 0.01754 61.90112 70.00993 48.0 0.02083 61.97679 70.46165 69.0 0.01449 62.05215 70.94012 49.0 0.02041 62.12719 71.44794 63.0 0.01587 62.20192 71.98814 66.0 0.01515 62.27633 72.56406 68.0 0.01471 62.35041 73.17952 50.0 0.02000 62.42418 73.83887 59.0 0.01695 62.49763 74.54702 71.0 0.01408 62.57075 75.30962 73.0 0.01370 62.64355 76.13316 60.0 0.01667 62.71603 77.02512 40.0 0.02500 62.78818 77.98105 63.0 0.01587 62.86000 79.03741 68.0 0.01471 62.93150 80.18621 66.0 0.01515 63.00267 81.45412 74.0 0.01351 63.07351 82.85083 59.0 0.01695 63.14402 84.39563 53.0 0.01887 63.21420 86.11148 60.0 0.01667 63.28403 88.02599 72.0 0.01389 63.35355 90.17253 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0.01515 47.27550 65.81105 63.0 0.01587 47.28081 67.90392 71.0 0.01408 47.28610 70.01407 78.0 0.01282 47.29138 71.92715 80.0 0.01250 47.29663 73.35901 67.0 0.01493 47.30187 74.01839 70.0 0.01429 47.30709 73.75176 72.0 0.01389 47.31228 72.65699 67.0 0.01493 47.31744 70.91469 62.0 0.01613 47.32257 68.71877 74.0 0.01351 47.32767 66.14320 64.0 0.01563 47.33273 63.38601 55.0 0.01818 47.33777 60.65150 64.0 0.01563 47.34276 58.12599 53.0 0.01887 47.34771 55.94414 44.0 0.02273 47.35261 54.12811 58.0 0.01724 47.35747 52.68710 58.0 0.01724 47.36228 51.58514 51.0 0.01961 47.36704 50.76952 55.0 0.01818 47.37173 50.18227 47.0 0.02128 47.37639 49.76809 49.0 0.02041 47.38097 49.47931 36.0 0.02778 47.38550 49.27835 37.0 0.02703 47.38996 49.13743 60.0 0.01667 47.39436 49.03748 57.0 0.01754 47.39868 48.96814 61.0 0.01639 47.40294 48.91737 57.0 0.01754 47.40712 48.88258 40.0 0.02500 47.41122 48.86107 60.0 0.01667 47.41525 48.85132 47.0 0.02128 47.41918 48.85362 50.0 0.02000 47.42304 48.86568 40.0 0.02500 47.42681 48.88881 45.0 0.02222 47.43048 48.92375 48.0 0.02083 47.43407 48.97179 46.0 0.02174 47.43755 49.03506 50.0 0.02000 47.44094 49.11688 56.0 0.01786 47.44423 49.22273 47.0 0.02128 47.44742 49.36156 46.0 0.02174 47.45050 49.54788 66.0 0.01515 47.45346 49.80249 47.0 0.02128 47.45631 50.16365 45.0 0.02222 47.45906 50.67781 30.0 0.03333 47.46167 51.40881 48.0 0.02083 47.46418 52.43278 43.0 0.02326 47.46655 53.83433 55.0 0.01818 47.46880 55.68689 55.0 0.01818 47.47092 58.03794 50.0 0.02000 47.47292 60.88694 47.0 0.02128 47.47477 64.16365 62.0 0.01613 47.47648 67.70592 64.0 0.01563 47.47805 71.23908 58.0 0.01724 47.47948 74.37656 56.0 0.01786 47.48075 76.68898 68.0 0.01471 47.48189 77.86466 71.0 0.01408 47.48286 77.84840 61.0 0.01639 47.48368 76.80254 56.0 0.01786 47.48434 74.94032 51.0 0.01961 47.48484 72.44054 57.0 0.01754 47.48518 69.48190 53.0 0.01887 47.48533 66.29682 58.0 0.01724 47.48533 63.14311 53.0 0.01887 47.48514 60.23203 56.0 0.01786 47.48478 57.65151 43.0 0.02326 47.48424 55.54073 38.0 0.02632 47.48352 53.85439 48.0 0.02083 47.48260 52.55531 48.0 0.02083 47.48149 51.58735 37.0 0.02703 47.48019 50.86639 45.0 0.02222 47.47870 50.36890 47.0 0.02128 47.47700 50.02915 32.0 0.03125 47.47510 49.79912 43.0 0.02326 47.47299 49.64632 40.0 0.02500 47.47067 49.54804 43.0 0.02326 47.46814 49.48725 50.0 0.02000 47.46539 49.46002 40.0 0.02500 47.46242 49.46030 56.0 0.01786 47.45922 49.48827 41.0 0.02439 47.45581 49.54776 51.0 0.01961 47.45216 49.64624 43.0 0.02326 47.44828 49.79526 62.0 0.01613 47.44415 50.01032 59.0 0.01695 47.43979 50.31046 57.0 0.01754 47.43518 50.71676 42.0 0.02381 47.43033 51.25019 69.0 0.01449 47.42522 51.92846 49.0 0.02041 47.41987 52.76334 55.0 0.01818 47.41424 53.75800 64.0 0.01563 47.40837 54.90551 62.0 0.01613 47.40223 56.18770 60.0 0.01667 47.39581 57.57654 56.0 0.01786 47.38913 59.04457 66.0 0.01515 47.38216 60.59128 65.0 0.01538 47.37492 62.27304 65.0 0.01538 47.36740 64.20156 76.0 0.01316 47.35959 66.49928 59.0 0.01695 47.35149 69.24696 66.0 0.01515 47.34309 72.45556 73.0 0.01370 47.33440 76.05782 80.0 0.01250 47.32541 79.88333 92.0 0.01087 47.31610 83.63975 104.0 0.00962 47.30650 86.90273 84.0 0.01190 47.29657 89.20148 92.0 0.01087 47.28633 90.19630 84.0 0.01190 47.27579 89.82409 55.0 0.01818 47.26490 88.25400 105.0 0.00952 47.25369 85.72493 57.0 0.01754 47.24215 82.43952 73.0 0.01370 47.23027 78.59505 74.0 0.01351 47.21805 74.44697 74.0 0.01351 47.20549 70.29578 62.0 0.01613 47.19259 66.41492 59.0 0.01695 47.17933 62.99775 50.0 0.02000 47.16572 60.15125 56.0 0.01786 47.15175 57.91429 49.0 0.02041 47.13741 56.27864 44.0 0.02273 47.12271 55.20644 54.0 0.01852 47.10764 54.63743 58.0 0.01724 47.09220 54.50216 57.0 0.01754 47.07637 54.72161 67.0 0.01493 47.06016 55.20886 62.0 0.01613 47.04356 55.86700 58.0 0.01724 47.02657 56.58649 59.0 0.01695 47.00919 57.24486 57.0 0.01754 46.99141 57.72573 47.0 0.02128 46.97322 57.94862 52.0 0.01923 46.95463 57.89381 63.0 0.01587 46.93563 57.59222 50.0 0.02000 46.91620 57.09163 44.0 0.02273 46.89636 56.43529 47.0 0.02128 46.87609 55.66579 50.0 0.02000 46.85540 54.83723 44.0 0.02273 46.83427 54.01428 51.0 0.01961 46.81271 53.25888 45.0 0.02222 46.79071 52.61951 53.0 0.01887 46.76825 52.12917 56.0 0.01786 46.74535 51.80578 47.0 0.02128 46.72200 51.66871 59.0 0.01695 46.69818 51.72371 56.0 0.01786 46.67390 51.97731 43.0 0.02326 46.64916 52.43324 54.0 0.01852 46.62394 53.09922 68.0 0.01471 46.59824 53.97795 63.0 0.01587 46.57207 55.06437 74.0 0.01351 46.54542 56.38038 78.0 0.01282 46.51826 57.92181 75.0 0.01333 46.49062 59.69963 56.0 0.01786 46.46248 61.74422 94.0 0.01064 46.43384 64.12006 78.0 0.01282 46.40468 66.94952 79.0 0.01266 46.37502 70.36352 63.0 0.01587 46.34483 74.47752 82.0 0.01220 46.31413 79.35319 85.0 0.01176 46.28290 84.98535 85.0 0.01176 46.25114 91.29688 100.0 0.01000 46.21885 98.11521 93.0 0.01075 46.18600 105.12590 100.0 0.01000 46.15263 111.83552 115.0 0.00870 46.11870 117.59306 138.0 0.00725 46.08421 121.71349 111.0 0.00901 46.04917 123.69316 137.0 0.00730 46.01357 123.39437 115.0 0.00870 45.97739 121.03384 109.0 0.00917 45.94064 116.98961 123.0 0.00813 45.90331 111.62782 106.0 0.00943 45.86541 105.28144 91.0 0.01099 45.82690 98.32297 72.0 0.01389 45.78782 91.19294 90.0 0.01111 45.74813 84.33248 72.0 0.01389 45.70784 78.09168 61.0 0.01639 45.66695 72.68548 79.0 0.01266 45.62544 68.19933 78.0 0.01282 45.58331 64.61588 69.0 0.01449 45.54057 61.84294 58.0 0.01724 45.49719 59.73854 74.0 0.01351 45.45318 58.13653 87.0 0.01149 45.40854 56.87569 65.0 0.01538 45.36325 55.82645 72.0 0.01389 45.31732 54.90141 62.0 0.01613 45.27073 54.04667 66.0 0.01515 45.22349 53.22750 60.0 0.01667 45.17558 52.42197 77.0 0.01299 45.12701 51.62294 46.0 0.02174 45.07777 50.83890 37.0 0.02703 45.02784 50.09126 52.0 0.01923 44.97724 49.39386 44.0 0.02273 44.92594 48.76397 43.0 0.02326 44.87395 48.20810 53.0 0.01887 44.82127 47.72767 40.0 0.02500 44.76788 47.31939 45.0 0.02222 44.71378 46.97866 51.0 0.01961 44.65896 46.69540 38.0 0.02632 44.60342 46.45146 48.0 0.02083 44.54717 46.26555 35.0 0.02857 44.49017 46.11849 32.0 0.03125 44.43245 46.00767 31.0 0.03226 44.37397 45.93100 45.0 0.02222 44.31476 45.88155 47.0 0.02128 44.25480 45.87083 35.0 0.02857 44.19407 45.89160 44.0 0.02273 44.13258 45.94135 48.0 0.02083 44.07033 46.01539 48.0 0.02083 44.00729 46.10601 41.0 0.02439 43.94349 46.20197 39.0 0.02564 43.87889 46.28819 61.0 0.01639 43.81350 46.34708 41.0 0.02439 43.74732 46.36202 46.0 0.02174 43.68033 46.35975 42.0 0.02381 43.61255 46.26492 35.0 0.02857 43.54394 46.12020 41.0 0.02439 43.47452 45.93399 54.0 0.01852 43.40427 45.71395 33.0 0.03030 43.33318 45.46755 35.0 0.02857 43.26128 45.22216 39.0 0.02564 43.18851 44.95132 39.0 0.02564 43.11491 44.68394 44.0 0.02273 43.04046 44.42854 54.0 0.01852 42.96513 44.19062 49.0 0.02041 42.88896 43.97307 48.0 0.02083 42.81190 43.77643 39.0 0.02564 42.73399 43.59976 43.0 0.02326 42.65517 43.44111 41.0 0.02439 42.57547 43.29796 31.0 0.03226 42.49489 43.16760 43.0 0.02326 42.41339 43.04737 54.0 0.01852 42.33100 42.93491 35.0 0.02857 42.24768 42.82816 39.0 0.02564 42.16345 42.72550 34.0 0.02941 42.07831 42.62574 43.0 0.02326 41.99223 42.52791 38.0 0.02632 41.90521 42.43140 46.0 0.02174 41.81725 42.33577 27.0 0.0370 41.72833 42.24076 38.0 0.02632 41.63849 42.14620 35.0 0.02857 41.54766 42.05198 31.0 0.03226 41.45588 41.95810 43.0 0.02326 41.36312 41.86454 39.0 0.02564 41.26937 41.77135 38.0 0.02632 41.17465 41.67867 46.0 0.02174 41.07893 41.58668 30.0 0.03333 40.98223 41.49568 43.0 0.02326 40.88451 41.40615 33.0 0.03030 40.78577 41.31886 40.0 0.02500 40.68604 41.23498 46.0 0.02174 40.58527 41.15617 35.0 0.02857 40.48349 41.08871 46.0 0.02174 40.38066 41.02832 47.0 0.02128 40.27678 40.98312 37.0 0.02703 40.17187 40.95862 40.0 0.02500 40.06589 40.96114 39.0 0.02564 39.95887 40.99770 41.0 0.02439 39.85076 41.07702 45.0 0.02222 39.74158 41.20132 39.0 0.02564 39.63134 41.35905 45.0 0.02222 39.51999 41.58572 48.0 0.02083 39.40756 41.86003 39.0 0.02564 39.29402 42.17268 34.0 0.02941 39.17938 42.50785 47.0 . . . 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 2 1 o 626.464 584.366 180.00 4.80953 14.01 0 0 2 2 o 614.363 584.366 180.00 4.80953 6.84 1 0 1 1 o 444.174 430.664 -180.00 4.52637 35.59 1 0 1 2 o 445.798 430.664 -180.00 4.52637 17.77 1 1 0 1 o 52.925 43.788 180.00 3.62732 1.37 1 1 0 2 o 49.833 43.788 180.00 3.62732 0.65 1 1 2 1 o 3142.920 3136.500 -47.03 2.89602 100.00 1 1 2 2 o 3147.896 3136.500 -47.03 2.89602 49.82 1 0 3 1 o 162.978 182.592 180.00 2.71893 4.65 1 0 3 2 o 163.674 182.592 180.00 2.71893 2.32 2 0 0 1 o 104.787 165.992 0.00 2.56490 1.45 2 0 0 2 o 89.414 165.992 0.00 2.56490 0.63 0 0 4 1 o -10.648 219.255 0.00 2.40476 0.04 0 0 4 2 o -18.183 219.255 0.00 2.40476 0.00 2 0 2 1 o 145.721 117.484 -180.00 2.26319 2.76 2 0 2 2 o 154.051 117.484 -180.00 2.26319 1.45 2 1 1 1 o 328.606 190.727 159.82 2.23153 12.09 2 1 1 2 o 349.950 190.727 159.82 2.23153 6.40 1 1 4 1 o 143.508 83.439 137.27 2.00431 2.11 1 1 4 2 o 130.805 83.439 137.27 2.00431 0.96 2 1 3 1 o 263.508 284.989 174.12 1.86574 6.76 2 1 3 2 o 252.303 284.989 174.12 1.86574 3.22 2 2 0 1 o 4093.022 4200.393 0.00 1.81366 24.50 2 2 0 2 o 4307.021 4200.393 0.00 1.81366 12.81 1 0 5 1 o 125.892 111.291 -180.00 1.80130 1.51 1 0 5 2 o 136.999 111.291 -180.00 1.80130 0.81 2 0 4 1 o 3937.900 3826.504 0.00 1.75431 43.94 2 0 4 2 o 3966.889 3826.504 0.00 1.75431 22.01 2 2 2 1 o 208.538 199.330 -172.29 1.69701 2.17 2 2 2 2 o 210.666 199.330 -172.29 1.69701 1.09 3 0 1 1 o 39.412 56.237 180.00 1.68354 0.43 3 0 1 2 o 32.917 56.237 180.00 1.68354 0.18 3 1 0 1 o 33.610 42.837 180.00 1.62219 0.33 3 1 0 2 o 24.256 42.837 180.00 1.62219 0.12 0 0 6 1 o -0.225 2.748 180.00 1.60318 0.00 0 0 6 2 o -0.225 2.748 180.00 1.60318 0.00 3 1 2 1 o 1029.201 990.462 39.51 1.53711 17.66 3 1 2 2 o 1017.558 990.462 39.51 1.53711 8.69 3 0 3 1 o 604.256 317.822 180.00 1.50879 4.89 3 0 3 2 o 642.539 317.822 180.00 1.50879 2.58 2 1 5 1 o 190.134 122.259 -151.87 1.47410 2.97 2 1 5 2 o 155.660 122.259 -151.87 1.47410 1.22 1 1 6 1 o 988.326 848.079 36.85 1.46634 7.70 1 1 6 2 o 993.440 848.079 36.85 1.46634 3.85 2 2 4 1 o 318.583 157.575 -0.61 1.44801 2.42 2 2 4 2 o 310.449 157.575 -0.61 1.44801 1.17 3 2 1 1 o 217.568 180.992 -167.04 1.40744 3.12 3 2 1 2 o 221.486 180.992 -167.04 1.40744 1.58 2 0 6 1 o 261.541 217.257 180.00 1.35946 1.74 2 0 6 2 o 268.062 217.257 180.00 1.35946 0.89 3 1 4 1 o 37.313 35.965 -125.45 1.34481 0.49 3 1 4 2 o 38.442 35.965 -125.45 1.34481 0.25 1 0 7 1 o 195.642 162.527 180.00 1.32735 1.26 1 0 7 2 o 161.097 162.527 180.00 1.32735 0.52 3 2 3 1 o 18.385 18.562 -157.97 1.30047 0.24 3 2 3 2 o 20.634 18.562 -157.97 1.30047 0.13 4 0 0 1 o 1814.924 1665.233 0.00 1.28245 5.48 4 0 0 2 o 1637.180 1665.233 0.00 1.28245 2.47 3 0 5 1 o 88.037 88.975 180.00 1.27806 0.54 3 0 5 2 o 107.388 88.975 180.00 1.27806 0.32 4 0 2 1 o 104.734 75.735 -180.00 1.23916 0.59 4 0 2 2 o 87.913 75.735 -180.00 1.23916 0.25 4 1 1 1 o 114.073 106.302 -148.07 1.23388 1.30 4 1 1 2 o 109.247 106.302 -148.07 1.23388 0.62 3 3 0 1 o 0.420 1.425 180.00 1.20911 0.00 3 3 0 2 o 0.222 1.425 180.00 1.20911 0.00 0 0 8 1 o 449.250 1196.928 0.00 1.20238 0.66 2 2 6 1 o 0.274 0.692 54.44 1.20117 0.00 0 0 8 2 o 311.112 1196.928 0.00 1.20238 0.24 2 2 6 2 o 0.128 0.692 54.44 1.20117 0.00 3 3 2 1 o 400.722 436.365 -38.36 1.17262 2.15 2 1 7 1 o 48.093 40.286 -171.94 1.17885 0.52 3 3 2 2 o 358.235 436.365 -38.36 1.17262 0.96 2 1 7 2 o 41.149 40.286 -171.94 1.17885 0.22 4 1 3 1 o 39.421 48.287 -152.13 1.15990 0.42 4 1 3 2 o 28.742 48.287 -152.13 1.15990 0.16 4 2 0 1 o 105.436 69.306 0.00 1.14706 0.55 4 2 0 2 o 82.936 69.306 0.00 1.14706 0.22 3 2 5 1 o 36.414 31.421 144.63 1.14391 0.38 1 1 8 1 o 75.990 75.853 -113.14 1.14131 0.38 3 2 5 2 o 31.312 31.421 144.63 1.14391 0.16 3 1 6 1 o 386.711 393.398 -38.01 1.14028 3.98 1 1 8 2 o 74.520 75.853 -113.14 1.14131 0.19 3 1 6 2 o 394.628 393.398 -38.01 1.14028 2.02 4 0 4 1 o 100.150 61.990 0.00 1.13159 0.51 4 0 4 2 o 82.584 61.990 0.00 1.13159 0.21 4 2 2 1 o -0.615 12.201 149.79 1.11577 0.00 4 2 2 2 o -0.615 12.201 149.79 1.11577 0.00