#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102921.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_2102921 loop_ _publ_author_name 'Jae-Hyuk Her' 'Peter W. Stephens' 'Yan Gao' 'Grigorii L. Soloveichik' 'Job Rijssenbeek' 'Matthew Andrus' 'Ji-Cheng Zhao' _publ_section_title ; Structure of Unsolvated Magnesium Borohydride Mg(BH4)2 ; _journal_coeditor_code LM5009 _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 561 _journal_page_last 568 _journal_volume 63 _journal_year 2007 _chemical_formula_moiety 'Mg B2 H8' _chemical_formula_structural 'Mg (B H4)2' _chemical_formula_sum 'B2 H8 Mg' _chemical_formula_weight 53.99 _chemical_name_systematic ; Magnesium borohydrides ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 30 _cell_length_a 10.3414(4) _cell_length_b 10.3414(4) _cell_length_c 37.086(2) _cell_measurement_temperature 293 _cell_volume 3434.7(3) _computing_cell_refinement TOPAS-Academic _computing_data_collection SPEC _computing_data_reduction TOPAS-Academic _computing_structure_refinement TOPAS-Academic _computing_structure_solution EXPO _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Huber diffractometer' _diffrn_radiation_monochromator 'Si(111) channel cut' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.700319 _exptl_absorpt_coefficient_mu 1.3925 _exptl_absorpt_correction_type none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.187 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 126 _refine_ls_shift/su_max <0.001 _refine_ls_weighting_details 1/(sigma*sigma) _refine_ls_weighting_scheme sigma _space_group_crystal_system hexagonal _space_group_name_H-M_alt 'P 61' _[local]_cod_data_source_file lm5009.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x+y, -x, z+2/3' 4 '-y, x-y, z+1/3' 5 'y, -x+y, z+5/6' 6 'x-y, x, z+1/6' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg1 0.0323(4) 0.5216(7) 0.78683 1 Mg Mg2 0.6666(5) 0.0485(7) 0.8367(2) 1 Mg Mg3 0.9989(16) 0.8685(9) 0.8689(4) 1 Mg Mg4 0.9642(4) 0.4866(4) 0.94716(11) 1 Mg Mg5 0.9473(8) 0.3421(4) 0.0669(2) 1 B B6 0.8236(6) 0.9491(8) 0.8524(8) 1 H H6a 0.8167556 1.041366 0.866659 1 H H6b 0.9316555 0.9971177 0.8370898 1 H H6c 0.7274661 0.8918798 0.833061 1 H H6d 0.8183228 0.8660365 0.8727102 1 B B7 0.019(3) 0.467(2) 0.0097(2) 1 H H7a 0.1041809 0.5005061 0.03183684 1 H H7b -0.09596017 0.4125826 0.02178769 1 H H7c 0.02829757 0.3867524 -0.008976575 1 H H7d 0.0398417 0.5693189 -0.005767953 1 B B8 0.6912(6) 0.2782(13) 0.9547(8) 1 H H8a 0.5794861 0.2461616 0.9667904 1 H H8b 0.7168663 0.1859695 0.9592924 1 H H8c 0.7797811 0.3835758 0.9677249 1 H H8d 0.6885465 0.2970531 0.9249123 1 B B9 0.7095(18) 0.134(2) 0.0853(2) 1 H H9a 0.6544979 0.187465 0.1005592 1 H H9b 0.7224034 0.1690291 0.05621821 1 H H9c 0.6384631 0.009193561 0.08715895 1 H H9d 0.8224356 0.1704724 0.09722361 1 B B10 0.9717(8) 0.700(3) 0.9180(7) 1 H H10a 0.9277719 0.5784402 0.9116383 1 H H10b 0.9940518 0.7186009 0.9477171 1 H H10c 0.8867531 0.7316761 0.9098905 1 H H10d 1.078223 0.7697627 0.9026741 1 B B11 0.843(2) 0.3137(13) 0.8210(4) 1 H H11a 0.8505359 0.2392846 0.8000294 1 H H11b 0.7517715 0.244053 0.8406691 1 H H11c 0.8176769 0.3959107 0.8075665 1 H H11d 0.9524156 0.3757117 0.835735 1 B B12 1.0073(19) 0.703(3) 0.8241(7) 1 H H12a 1.097183 0.8217476 0.8291539 1 H H12b 0.9802153 0.6872653 0.7944916 1 H H12c 0.9044806 0.6785418 0.8397454 1 H H12d 1.047401 0.6252453 0.832889 1 B B13 0.1888(15) 0.1229(18) 0.8896(8) 1 H H13a 0.08050537 0.0327909 0.9011812 1 H H13b 0.278109 0.1631248 0.9108768 1 H H13c 0.174836 0.2185252 0.8802889 1 H H13d 0.2218697 0.07695913 0.866133 1 B B14 0.509(2) 0.992(2) 0.8894(3) 1 H H14a 0.5576639 1.103886 0.8755962 1 H H14b 0.5917381 0.9940406 0.9091955 1 H H14c 0.4815095 0.9029318 0.8687094 1 H H14d 0.4040085 0.9688213 0.904019 1 B B15 0.9820(10) 0.4776(13) 0.1224(3) 1 H H15a 0.8996064 0.4038815 0.1433501 1 H H15b 1.040806 0.5965166 0.1320472 1 H H15c 0.9215426 0.4690618 0.09653278 1 H H15d 1.066205 0.4409402 0.1175899 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag H6a B6 1_555 1_555 1.124 no H6a Mg2 1_555 1_555 1.939 no H6b B6 1_555 1_555 1.124 no H6b Mg3 1_555 1_555 2.138 no H6c B6 1_555 1_555 1.124 no H6c Mg2 1_555 1_555 2.014 no H6d B6 1_555 1_555 1.124 no H6d Mg3 1_555 1_555 1.860 no H7a B7 1_555 1_555 1.124 no H7a Mg5 1_555 6_545 2.085 no H7b B7 1_555 1_555 1.124 no H7b Mg5 1_555 6_545 1.963 no H7c B7 1_555 1_555 1.124 no H7d B7 1_555 1_555 1.124 no H7d Mg4 1_555 1_555 1.929 no H8a B8 1_555 1_555 1.124 no H8a Mg1 1_555 1_555 2.016 no H8b B8 1_555 1_555 1.124 no H8b Mg1 1_555 1_555 1.931 no H8c B8 1_555 1_555 1.124 no H8c Mg4 1_555 1_555 1.822 no H8d B8 1_555 1_555 1.124 no H9a B9 1_555 1_555 1.124 no H9a Mg4 1_555 1_555 2.167 no H9b B9 1_555 1_555 1.124 no H9b Mg5 1_555 1_555 2.146 no H9c B9 1_555 1_555 1.124 no H9c Mg4 1_555 1_555 1.786 no H9d B9 1_555 1_555 1.124 no H9d Mg5 1_555 1_555 1.947 no H10a B10 1_555 1_555 1.124 no H10a Mg4 1_555 1_555 1.771 no H10b B10 1_555 1_555 1.124 no H10c B10 1_555 1_555 1.124 no H10c Mg3 1_555 1_555 2.004 no H10d B10 1_555 1_555 1.124 no H10d Mg3 1_555 1_555 2.030 no H11a B11 1_555 1_555 1.124 no H11b B11 1_555 1_555 1.124 no H11b Mg2 1_555 1_555 1.762 no H11c B11 1_555 1_555 1.124 no H11c Mg1 1_555 5_674 2.079 no H11d B11 1_555 1_555 1.124 no H12a B12 1_555 1_555 1.124 no H12a Mg3 1_555 1_555 1.983 no H12b B12 1_555 1_555 1.124 no H12b Mg1 1_555 5_664 2.057 no H12c B12 1_555 1_555 1.124 no H12c Mg3 1_555 1_555 2.016 no H12d B12 1_555 1_555 1.124 no H12d Mg1 1_555 5_664 1.981 no H13a B13 1_555 1_555 1.124 no H13a Mg3 1_555 1_555 1.897 no H13b B13 1_555 1_555 1.124 no H13c B13 1_555 1_555 1.124 no H13c Mg5 1_555 1_565 1.925 no H13d B13 1_555 1_555 1.124 no H14a B14 1_555 1_555 1.124 no H14a Mg2 1_555 1_555 2.079 no H14b B14 1_555 1_555 1.124 no H14b Mg1 1_555 1_565 1.972 no H14c B14 1_555 1_555 1.124 no H14c Mg2 1_555 1_555 2.111 no H14d B14 1_555 1_555 1.124 no H14d Mg1 1_555 1_565 2.072 no H15a B15 1_555 1_555 1.124 no H15b B15 1_555 1_555 1.124 no H15b Mg2 1_555 6_755 1.760 no H15c B15 1_555 1_555 1.124 no H15c Mg5 1_555 1_555 1.832 no H15d B15 1_555 1_555 1.124 no B6 H6a 1_555 1_555 1.124 no B6 H6b 1_555 1_555 1.124 no B6 H6c 1_555 1_555 1.124 no B6 H6d 1_555 1_555 1.124 no B6 Mg2 1_555 1_555 2.386 no B6 Mg3 1_555 1_555 2.423 no B7 H7a 1_555 1_555 1.124 no B7 H7b 1_555 1_555 1.124 no B7 H7c 1_555 1_555 1.124 no B7 H7d 1_555 1_555 1.124 no B7 Mg5 1_555 6_545 2.400 no B7 Mg4 1_555 1_555 2.421 no B8 H8a 1_555 1_555 1.124 no B8 H8b 1_555 1_555 1.124 no B8 H8c 1_555 1_555 1.124 no B8 H8d 1_555 1_555 1.124 no B8 Mg1 1_555 1_555 2.281 no B8 Mg4 1_555 1_555 2.571 no B9 H9a 1_555 1_555 1.124 no B9 H9b 1_555 1_555 1.124 no B9 H9c 1_555 1_555 1.124 no B9 H9d 1_555 1_555 1.124 no B9 Mg4 1_555 1_555 2.397 no B9 Mg5 1_555 1_555 2.419 no B10 H10a 1_555 1_555 1.124 no B10 H10b 1_555 1_555 1.124 no B10 H10c 1_555 1_555 1.124 no B10 H10d 1_555 1_555 1.124 no B10 Mg4 1_555 1_555 2.420 no B10 Mg3 1_555 1_555 2.439 no B11 H11c 1_555 1_555 1.124 no B11 H11a 1_555 1_555 1.124 no B11 H11b 1_555 1_555 1.124 no B11 H11d 1_555 1_555 1.124 no B11 Mg1 1_555 5_674 2.418 no B11 Mg2 1_555 1_555 2.488 no B12 H12a 1_555 1_555 1.124 no B12 H12c 1_555 1_555 1.124 no B12 H12b 1_555 1_555 1.124 no B12 H12d 1_555 1_555 1.124 no B12 Mg3 1_555 1_555 2.417 no B12 Mg1 1_555 5_664 2.447 no B13 H13a 1_555 1_555 1.124 no B13 H13b 1_555 1_555 1.124 no B13 H13c 1_555 1_555 1.124 no B13 H13d 1_555 1_555 1.124 no B13 Mg5 1_555 1_565 2.473 no B13 Mg3 1_555 1_555 2.490 no B14 H14a 1_555 1_555 1.124 no B14 H14c 1_555 1_555 1.124 no B14 H14d 1_555 1_555 1.124 no B14 H14b 1_555 1_555 1.124 no B14 Mg1 1_555 1_565 2.412 no B14 Mg2 1_555 1_555 2.423 no B15 H15c 1_555 1_555 1.124 no B15 H15a 1_555 1_555 1.124 no B15 H15b 1_555 1_555 1.124 no B15 H15d 1_555 1_555 1.124 no B15 Mg2 1_555 6_755 2.408 no B15 Mg5 1_555 1_555 2.414 no Mg1 H8b 1_555 1_555 1.931 no Mg1 H14b 1_555 1_545 1.972 no Mg1 H12d 1_555 6_545 1.981 no Mg1 H8a 1_555 1_555 2.016 no Mg1 H12b 1_555 6_545 2.057 no Mg1 H14d 1_555 1_545 2.072 no Mg1 H11c 1_555 6_645 2.079 no Mg1 B8 1_555 1_555 2.281 no Mg1 B14 1_555 1_545 2.412 no Mg1 B11 1_555 6_645 2.418 no Mg1 B12 1_555 6_545 2.447 no Mg2 H15b 1_555 5_574 1.760 no Mg2 H11b 1_555 1_555 1.762 no Mg2 H6a 1_555 1_555 1.939 no Mg2 H6c 1_555 1_555 2.014 no Mg2 H14a 1_555 1_555 2.079 no Mg2 H14c 1_555 1_555 2.111 no Mg2 B6 1_555 1_555 2.386 no Mg2 B15 1_555 5_574 2.408 no Mg2 B14 1_555 1_555 2.423 no Mg2 B11 1_555 1_555 2.488 no Mg3 H6d 1_555 1_555 1.860 no Mg3 H13a 1_555 1_555 1.897 no Mg3 H12a 1_555 1_555 1.983 no Mg3 H10c 1_555 1_555 2.004 no Mg3 H12c 1_555 1_555 2.016 no Mg3 H10d 1_555 1_555 2.030 no Mg3 H6b 1_555 1_555 2.138 no Mg3 B12 1_555 1_555 2.417 no Mg3 B6 1_555 1_555 2.423 no Mg3 B10 1_555 1_555 2.439 no Mg3 B13 1_555 1_555 2.490 no Mg4 H10a 1_555 1_555 1.771 no Mg4 H9c 1_555 1_555 1.786 no Mg4 H8c 1_555 1_555 1.822 no Mg4 H7d 1_555 1_555 1.929 no Mg4 H9a 1_555 1_555 2.167 no Mg4 B9 1_555 1_555 2.397 no Mg4 B10 1_555 1_555 2.420 no Mg4 B7 1_555 1_555 2.421 no Mg4 B8 1_555 1_555 2.571 no Mg5 H15c 1_555 1_555 1.832 no Mg5 H13c 1_555 1_545 1.925 no Mg5 H9d 1_555 1_555 1.947 no Mg5 H7b 1_555 5_664 1.963 no Mg5 H7a 1_555 5_664 2.085 no Mg5 H9b 1_555 1_555 2.146 no Mg5 B7 1_555 5_664 2.400 no Mg5 B15 1_555 1_555 2.414 no Mg5 B9 1_555 1_555 2.419 no Mg5 B13 1_555 1_545 2.473 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag B6 H6a Mg2 1_555 1_555 1_555 98.83 no B6 H6b Mg3 1_555 1_555 1_555 90.45 no B6 H6c Mg2 1_555 1_555 1_555 94.76 no B6 H6d Mg3 1_555 1_555 1_555 105.92 no B7 H7a Mg5 1_555 1_555 6_545 91.84 no B7 H7b Mg5 1_555 1_555 6_545 98.37 no B7 H7d Mg4 1_555 1_555 1_555 101.64 no B8 H8a Mg1 1_555 1_555 1_555 88.42 no B8 H8b Mg1 1_555 1_555 1_555 92.82 no B8 H8c Mg4 1_555 1_555 1_555 119.64 no B9 H9a Mg4 1_555 1_555 1_555 87.47 no B9 H9b Mg5 1_555 1_555 1_555 89.81 no B9 H9c Mg4 1_555 1_555 1_555 108.78 no B9 H9d Mg5 1_555 1_555 1_555 100.51 no B10 H10a Mg4 1_555 1_555 1_555 111.50 no B10 H10c Mg3 1_555 1_555 1_555 98.56 no B10 H10d Mg3 1_555 1_555 1_555 97.13 no B11 H11b Mg2 1_555 1_555 1_555 117.35 no B11 H11c Mg1 1_555 1_555 5_674 93.23 no B12 H12a Mg3 1_555 1_555 1_555 98.37 no B12 H12b Mg1 1_555 1_555 5_664 96.14 no B12 H12c Mg3 1_555 1_555 1_555 96.54 no B12 H12d Mg1 1_555 1_555 5_664 100.36 no B13 H13a Mg3 1_555 1_555 1_555 108.32 no B13 H13c Mg5 1_555 1_555 1_565 105.37 no B14 H14a Mg2 1_555 1_555 1_555 93.48 no B14 H14b Mg1 1_555 1_555 1_565 98.62 no B14 H14c Mg2 1_555 1_555 1_555 91.82 no B14 H14d Mg1 1_555 1_555 1_565 93.23 no B15 H15b Mg2 1_555 1_555 6_755 111.33 no B15 H15c Mg5 1_555 1_555 1_555 107.07 no H6a B6 H6b 1_555 1_555 1_555 109.47 no H6a B6 H6c 1_555 1_555 1_555 109.48 no H6a B6 H6d 1_555 1_555 1_555 109.47 no H6a B6 Mg2 1_555 1_555 1_555 53.44 no H6a B6 Mg3 1_555 1_555 1_555 123.25 no H6b B6 H6c 1_555 1_555 1_555 109.47 no H6b B6 H6d 1_555 1_555 1_555 109.48 no H6b B6 Mg2 1_555 1_555 1_555 115.30 no H6b B6 Mg3 1_555 1_555 1_555 61.92 no H6c B6 H6d 1_555 1_555 1_555 109.47 no H6c B6 Mg2 1_555 1_555 1_555 57.25 no H6c B6 Mg3 1_555 1_555 1_555 126.64 no H6d B6 Mg2 1_555 1_555 1_555 135.17 no H6d B6 Mg3 1_555 1_555 1_555 47.59 no Mg2 B6 Mg3 1_555 1_555 1_555 175.44 no H7a B7 H7b 1_555 1_555 1_555 109.46 no H7a B7 H7c 1_555 1_555 1_555 109.48 no H7a B7 H7d 1_555 1_555 1_555 109.47 no H7a B7 Mg5 1_555 1_555 6_545 60.25 no H7a B7 Mg4 1_555 1_555 1_555 148.72 no H7b B7 H7c 1_555 1_555 1_555 109.47 no H7b B7 H7d 1_555 1_555 1_555 109.47 no H7b B7 Mg5 1_555 1_555 6_545 54.03 no H7b B7 Mg4 1_555 1_555 1_555 100.97 no H7c B7 H7d 1_555 1_555 1_555 109.46 no H7c B7 Mg5 1_555 1_555 6_545 105.25 no H7c B7 Mg4 1_555 1_555 1_555 65.17 no H7d B7 Mg5 1_555 1_555 6_545 145.13 no H7d B7 Mg4 1_555 1_555 1_555 51.32 no Mg5 B7 Mg4 6_545 1_555 1_555 150.36 no H8a B8 H8b 1_555 1_555 1_555 109.47 no H8a B8 H8c 1_555 1_555 1_555 109.48 no H8a B8 H8d 1_555 1_555 1_555 109.48 no H8a B8 Mg1 1_555 1_555 1_555 62.08 no H8a B8 Mg4 1_555 1_555 1_555 145.73 no H8b B8 H8c 1_555 1_555 1_555 109.48 no H8b B8 H8d 1_555 1_555 1_555 109.46 no H8b B8 Mg1 1_555 1_555 1_555 57.71 no H8b B8 Mg4 1_555 1_555 1_555 95.83 no H8c B8 H8d 1_555 1_555 1_555 109.46 no H8c B8 Mg1 1_555 1_555 1_555 154.85 no H8c B8 Mg4 1_555 1_555 1_555 38.03 no H8d B8 Mg1 1_555 1_555 1_555 95.58 no H8d B8 Mg4 1_555 1_555 1_555 81.93 no Mg1 B8 Mg4 1_555 1_555 1_555 151.14 no H9a B9 H9b 1_555 1_555 1_555 109.47 no H9a B9 H9c 1_555 1_555 1_555 109.47 no H9a B9 H9d 1_555 1_555 1_555 109.46 no H9a B9 Mg4 1_555 1_555 1_555 64.60 no H9a B9 Mg5 1_555 1_555 1_555 104.15 no H9b B9 H9c 1_555 1_555 1_555 109.47 no H9b B9 H9d 1_555 1_555 1_555 109.49 no H9b B9 Mg4 1_555 1_555 1_555 125.04 no H9b B9 Mg5 1_555 1_555 1_555 62.51 no H9c B9 H9d 1_555 1_555 1_555 109.47 no H9c B9 Mg4 1_555 1_555 1_555 44.86 no H9c B9 Mg5 1_555 1_555 1_555 145.96 no H9d B9 Mg4 1_555 1_555 1_555 124.28 no H9d B9 Mg5 1_555 1_555 1_555 52.32 no Mg4 B9 Mg5 1_555 1_555 1_555 167.48 no H10a B10 H10b 1_555 1_555 1_555 109.47 no H10a B10 H10c 1_555 1_555 1_555 109.47 no H10a B10 H10d 1_555 1_555 1_555 109.47 no H10a B10 Mg4 1_555 1_555 1_555 42.91 no H10a B10 Mg3 1_555 1_555 1_555 118.67 no H10b B10 H10c 1_555 1_555 1_555 109.47 no H10b B10 H10d 1_555 1_555 1_555 109.48 no H10b B10 Mg4 1_555 1_555 1_555 68.30 no H10b B10 Mg3 1_555 1_555 1_555 131.86 no H10c B10 H10d 1_555 1_555 1_555 109.47 no H10c B10 Mg4 1_555 1_555 1_555 135.53 no H10c B10 Mg3 1_555 1_555 1_555 54.34 no H10d B10 Mg4 1_555 1_555 1_555 112.86 no H10d B10 Mg3 1_555 1_555 1_555 55.67 no Mg4 B10 Mg3 1_555 1_555 1_555 157.65 no H11c B11 H11a 1_555 1_555 1_555 109.48 no H11c B11 H11b 1_555 1_555 1_555 109.47 no H11c B11 H11d 1_555 1_555 1_555 109.47 no H11c B11 Mg1 1_555 1_555 5_674 59.13 no H11c B11 Mg2 1_555 1_555 1_555 128.16 no H11a B11 H11b 1_555 1_555 1_555 109.47 no H11a B11 H11d 1_555 1_555 1_555 109.47 no H11a B11 Mg1 1_555 1_555 5_674 86.80 no H11a B11 Mg2 1_555 1_555 1_555 70.76 no H11b B11 H11d 1_555 1_555 1_555 109.46 no H11b B11 Mg1 1_555 1_555 5_674 163.17 no H11b B11 Mg2 1_555 1_555 1_555 38.99 no H11d B11 Mg1 1_555 1_555 5_674 67.16 no H11d B11 Mg2 1_555 1_555 1_555 119.26 no Mg1 B11 Mg2 5_674 1_555 1_555 157.56 no H12a B12 H12c 1_555 1_555 1_555 109.48 no H12a B12 H12b 1_555 1_555 1_555 109.46 no H12a B12 H12d 1_555 1_555 1_555 109.48 no H12a B12 Mg3 1_555 1_555 1_555 54.25 no H12a B12 Mg1 1_555 1_555 5_664 125.79 no H12c B12 H12b 1_555 1_555 1_555 109.47 no H12c B12 H12d 1_555 1_555 1_555 109.47 no H12c B12 Mg3 1_555 1_555 1_555 55.95 no H12c B12 Mg1 1_555 1_555 5_664 124.68 no H12b B12 H12d 1_555 1_555 1_555 109.47 no H12b B12 Mg3 1_555 1_555 1_555 132.90 no H12b B12 Mg1 1_555 1_555 5_664 56.69 no H12d B12 Mg3 1_555 1_555 1_555 117.62 no H12d B12 Mg1 1_555 1_555 5_664 52.78 no Mg3 B12 Mg1 1_555 1_555 5_664 170.41 no H13a B13 H13b 1_555 1_555 1_555 109.47 no H13a B13 H13c 1_555 1_555 1_555 109.47 no H13a B13 H13d 1_555 1_555 1_555 109.47 no H13a B13 Mg5 1_555 1_555 1_565 133.49 no H13a B13 Mg3 1_555 1_555 1_555 46.32 no H13b B13 H13c 1_555 1_555 1_555 109.47 no H13b B13 H13d 1_555 1_555 1_555 109.48 no H13b B13 Mg5 1_555 1_555 1_565 61.74 no H13b B13 Mg3 1_555 1_555 1_555 132.52 no H13c B13 H13d 1_555 1_555 1_555 109.47 no H13c B13 Mg5 1_555 1_555 1_565 48.64 no H13c B13 Mg3 1_555 1_555 1_555 117.02 no H13d B13 Mg5 1_555 1_555 1_565 116.48 no H13d B13 Mg3 1_555 1_555 1_555 63.93 no Mg5 B13 Mg3 1_565 1_555 1_555 165.61 no H14a B14 H14c 1_555 1_555 1_555 109.48 no H14a B14 H14d 1_555 1_555 1_555 109.47 no H14a B14 H14b 1_555 1_555 1_555 109.47 no H14a B14 Mg1 1_555 1_555 1_565 108.17 no H14a B14 Mg2 1_555 1_555 1_555 58.94 no H14c B14 H14d 1_555 1_555 1_555 109.47 no H14c B14 H14b 1_555 1_555 1_555 109.47 no H14c B14 Mg1 1_555 1_555 1_565 142.25 no H14c B14 Mg2 1_555 1_555 1_555 60.56 no H14d B14 H14b 1_555 1_555 1_555 109.46 no H14d B14 Mg1 1_555 1_555 1_565 59.05 no H14d B14 Mg2 1_555 1_555 1_555 154.49 no H14b B14 Mg1 1_555 1_555 1_565 53.94 no H14b B14 Mg2 1_555 1_555 1_555 96.04 no Mg1 B14 Mg2 1_565 1_555 1_555 143.77 no H15c B15 H15a 1_555 1_555 1_555 109.46 no H15c B15 H15b 1_555 1_555 1_555 109.48 no H15c B15 H15d 1_555 1_555 1_555 109.48 no H15c B15 Mg2 1_555 1_555 6_755 115.97 no H15c B15 Mg5 1_555 1_555 1_555 46.51 no H15a B15 H15b 1_555 1_555 1_555 109.47 no H15a B15 H15d 1_555 1_555 1_555 109.47 no H15a B15 Mg2 1_555 1_555 6_755 67.50 no H15a B15 Mg5 1_555 1_555 1_555 110.74 no H15b B15 H15d 1_555 1_555 1_555 109.47 no H15b B15 Mg2 1_555 1_555 6_755 42.90 no H15b B15 Mg5 1_555 1_555 1_555 138.55 no H15d B15 Mg2 1_555 1_555 6_755 132.62 no H15d B15 Mg5 1_555 1_555 1_555 65.46 no Mg2 B15 Mg5 6_755 1_555 1_555 161.88 no H8b Mg1 H14b 1_555 1_555 1_545 81.54 no H8b Mg1 H12d 1_555 1_555 6_545 101.72 no H8b Mg1 H8a 1_555 1_555 1_555 55.36 no H8b Mg1 H12b 1_555 1_555 6_545 144.50 no H8b Mg1 H14d 1_555 1_555 1_545 123.60 no H8b Mg1 H11c 1_555 1_555 6_645 123.68 no H8b Mg1 B8 1_555 1_555 1_555 29.48 no H8b Mg1 B14 1_555 1_555 1_545 99.32 no H8b Mg1 B11 1_555 1_555 6_645 96.07 no H8b Mg1 B12 1_555 1_555 6_545 124.80 no H14b Mg1 H12d 1_545 1_555 6_545 173.57 no H14b Mg1 H8a 1_545 1_555 1_555 118.14 no H14b Mg1 H12b 1_545 1_555 6_545 125.58 no H14b Mg1 H14d 1_545 1_555 1_545 53.91 no H14b Mg1 H11c 1_545 1_555 6_645 95.70 no H14b Mg1 B8 1_545 1_555 1_555 92.69 no H14b Mg1 B14 1_545 1_555 1_545 27.43 no H14b Mg1 B11 1_545 1_555 6_645 93.46 no H14b Mg1 B12 1_545 1_555 6_545 152.26 no H12d Mg1 H8a 6_545 1_555 1_555 68.06 no H12d Mg1 H12b 6_545 1_555 6_545 54.03 no H12d Mg1 H14d 6_545 1_555 1_545 126.49 no H12d Mg1 H11c 6_545 1_555 6_645 77.87 no H12d Mg1 B8 6_545 1_555 1_555 92.78 no H12d Mg1 B14 6_545 1_555 1_545 154.01 no H12d Mg1 B11 6_545 1_555 6_645 80.73 no H12d Mg1 B12 6_545 1_555 6_545 26.86 no H8a Mg1 H12b 1_555 1_555 6_545 89.60 no H8a Mg1 H14d 1_555 1_555 1_545 113.83 no H8a Mg1 H11c 1_555 1_555 6_645 143.66 no H8a Mg1 B8 1_555 1_555 1_555 29.50 no H8a Mg1 B14 1_555 1_555 1_545 113.38 no H8a Mg1 B11 1_555 1_555 6_645 129.21 no H8a Mg1 B12 1_555 1_555 6_545 77.78 no H12b Mg1 H14d 6_545 1_555 1_545 72.49 no H12b Mg1 H11c 6_545 1_555 6_645 80.04 no H12b Mg1 B8 6_545 1_555 1_555 117.89 no H12b Mg1 B14 6_545 1_555 1_545 100.17 no H12b Mg1 B11 6_545 1_555 6_645 103.61 no H12b Mg1 B12 6_545 1_555 6_545 27.17 no H14d Mg1 H11c 1_545 1_555 6_645 96.19 no H14d Mg1 B8 1_545 1_555 1_555 112.31 no H14d Mg1 B14 1_545 1_555 1_545 27.72 no H14d Mg1 B11 1_545 1_555 6_645 116.93 no H14d Mg1 B12 1_545 1_555 6_545 99.65 no H11c Mg1 B8 6_645 1_555 1_555 149.49 no H11c Mg1 B14 6_645 1_555 1_545 102.74 no H11c Mg1 B11 6_645 1_555 6_645 27.64 no H11c Mg1 B12 6_645 1_555 6_545 77.38 no B8 Mg1 B14 1_555 1_555 1_545 98.16 no B8 Mg1 B11 1_555 1_555 6_645 122.69 no B8 Mg1 B12 1_555 1_555 6_545 106.94 no B14 Mg1 B11 1_545 1_555 6_645 112.05 no B14 Mg1 B12 1_545 1_555 6_545 127.30 no B11 Mg1 B12 6_645 1_555 6_545 92.14 no H15b Mg2 H11b 5_574 1_555 1_555 119.27 no H15b Mg2 H6a 5_574 1_555 1_555 139.71 no H15b Mg2 H6c 5_574 1_555 1_555 84.71 no H15b Mg2 H14a 5_574 1_555 1_555 113.52 no H15b Mg2 H14c 5_574 1_555 1_555 87.43 no H15b Mg2 B6 5_574 1_555 1_555 111.98 no H15b Mg2 B15 5_574 1_555 5_574 25.77 no H15b Mg2 B14 5_574 1_555 1_555 109.61 no H15b Mg2 B11 5_574 1_555 1_555 108.48 no H11b Mg2 H6a 1_555 1_555 1_555 92.64 no H11b Mg2 H6c 1_555 1_555 1_555 138.66 no H11b Mg2 H14a 1_555 1_555 1_555 69.80 no H11b Mg2 H14c 1_555 1_555 1_555 121.75 no H11b Mg2 B6 1_555 1_555 1_555 114.65 no H11b Mg2 B15 1_555 1_555 5_574 97.12 no H11b Mg2 B14 1_555 1_555 1_555 95.62 no H11b Mg2 B11 1_555 1_555 1_555 23.65 no H6a Mg2 H6c 1_555 1_555 1_555 55.28 no H6a Mg2 H14a 1_555 1_555 1_555 99.68 no H6a Mg2 H14c 1_555 1_555 1_555 96.27 no H6a Mg2 B6 1_555 1_555 1_555 27.74 no H6a Mg2 B15 1_555 1_555 5_574 164.77 no H6a Mg2 B14 1_555 1_555 1_555 89.21 no H6a Mg2 B11 1_555 1_555 1_555 90.93 no H6c Mg2 H14a 1_555 1_555 1_555 134.34 no H6c Mg2 H14c 1_555 1_555 1_555 90.07 no H6c Mg2 B6 1_555 1_555 1_555 27.99 no H6c Mg2 B15 1_555 1_555 5_574 110.45 no H6c Mg2 B14 1_555 1_555 1_555 107.84 no H6c Mg2 B11 1_555 1_555 1_555 121.27 no H14a Mg2 H14c 1_555 1_555 1_555 51.94 no H14a Mg2 B6 1_555 1_555 1_555 121.95 no H14a Mg2 B15 1_555 1_555 5_574 94.67 no H14a Mg2 B14 1_555 1_555 1_555 27.58 no H14a Mg2 B11 1_555 1_555 1_555 93.35 no H14c Mg2 B6 1_555 1_555 1_555 97.23 no H14c Mg2 B15 1_555 1_555 5_574 88.52 no H14c Mg2 B14 1_555 1_555 1_555 27.62 no H14c Mg2 B11 1_555 1_555 1_555 145.25 no B6 Mg2 B15 1_555 1_555 5_574 137.35 no B6 Mg2 B14 1_555 1_555 1_555 102.89 no B6 Mg2 B11 1_555 1_555 1_555 104.48 no B15 Mg2 B14 5_574 1_555 1_555 101.39 no B15 Mg2 B11 5_574 1_555 1_555 93.33 no B14 Mg2 B11 1_555 1_555 1_555 119.20 no H6d Mg3 H13a 1_555 1_555 1_555 87.60 no H6d Mg3 H12a 1_555 1_555 1_555 133.36 no H6d Mg3 H10c 1_555 1_555 1_555 73.15 no H6d Mg3 H12c 1_555 1_555 1_555 91.93 no H6d Mg3 H10d 1_555 1_555 1_555 126.99 no H6d Mg3 H6b 1_555 1_555 1_555 54.10 no H6d Mg3 B12 1_555 1_555 1_555 115.69 no H6d Mg3 B6 1_555 1_555 1_555 26.49 no H6d Mg3 B10 1_555 1_555 1_555 100.25 no H6d Mg3 B13 1_555 1_555 1_555 104.30 no H13a Mg3 H12a 1_555 1_555 1_555 129.41 no H13a Mg3 H10c 1_555 1_555 1_555 89.70 no H13a Mg3 H12c 1_555 1_555 1_555 173.32 no H13a Mg3 H10d 1_555 1_555 1_555 87.16 no H13a Mg3 H6b 1_555 1_555 1_555 85.89 no H13a Mg3 B12 1_555 1_555 1_555 155.55 no H13a Mg3 B6 1_555 1_555 1_555 85.73 no H13a Mg3 B10 1_555 1_555 1_555 90.61 no H13a Mg3 B13 1_555 1_555 1_555 25.36 no H12a Mg3 H10c 1_555 1_555 1_555 125.33 no H12a Mg3 H12c 1_555 1_555 1_555 54.63 no H12a Mg3 H10d 1_555 1_555 1_555 87.19 no H12a Mg3 H6b 1_555 1_555 1_555 96.16 no H12a Mg3 B12 1_555 1_555 1_555 27.39 no H12a Mg3 B6 1_555 1_555 1_555 117.32 no H12a Mg3 B10 1_555 1_555 1_555 105.67 no H12a Mg3 B13 1_555 1_555 1_555 104.90 no H10c Mg3 H12c 1_555 1_555 1_555 83.79 no H10c Mg3 H10d 1_555 1_555 1_555 54.11 no H10c Mg3 H6b 1_555 1_555 1_555 127.18 no H10c Mg3 B12 1_555 1_555 1_555 103.62 no H10c Mg3 B6 1_555 1_555 1_555 99.56 no H10c Mg3 B10 1_555 1_555 1_555 27.10 no H10c Mg3 B13 1_555 1_555 1_555 112.58 no H12c Mg3 H10d 1_555 1_555 1_555 87.80 no H12c Mg3 H6b 1_555 1_555 1_555 99.24 no H12c Mg3 B12 1_555 1_555 1_555 27.51 no H12c Mg3 B6 1_555 1_555 1_555 96.80 no H12c Mg3 B10 1_555 1_555 1_555 82.91 no H12c Mg3 B13 1_555 1_555 1_555 159.53 no H10d Mg3 H6b 1_555 1_555 1_555 172.91 no H10d Mg3 B12 1_555 1_555 1_555 84.40 no H10d Mg3 B6 1_555 1_555 1_555 152.77 no H10d Mg3 B10 1_555 1_555 1_555 27.20 no H10d Mg3 B13 1_555 1_555 1_555 92.13 no H6b Mg3 B12 1_555 1_555 1_555 101.44 no H6b Mg3 B6 1_555 1_555 1_555 27.63 no H6b Mg3 B10 1_555 1_555 1_555 154.19 no H6b Mg3 B13 1_555 1_555 1_555 80.97 no B12 Mg3 B6 1_555 1_555 1_555 111.54 no B12 Mg3 B10 1_555 1_555 1_555 92.24 no B12 Mg3 B13 1_555 1_555 1_555 132.14 no B6 Mg3 B10 1_555 1_555 1_555 126.64 no B6 Mg3 B13 1_555 1_555 1_555 92.59 no B10 Mg3 B13 1_555 1_555 1_555 105.88 no H10a Mg4 H9c 1_555 1_555 1_555 98.30 no H10a Mg4 H8c 1_555 1_555 1_555 100.61 no H10a Mg4 H7d 1_555 1_555 1_555 125.69 no H10a Mg4 H9a 1_555 1_555 1_555 101.60 no H10a Mg4 B9 1_555 1_555 1_555 101.28 no H10a Mg4 B10 1_555 1_555 1_555 25.60 no H10a Mg4 B7 1_555 1_555 1_555 151.51 no H10a Mg4 B8 1_555 1_555 1_555 95.26 no H9c Mg4 H8c 1_555 1_555 1_555 112.76 no H9c Mg4 H7d 1_555 1_555 1_555 127.91 no H9c Mg4 H9a 1_555 1_555 1_555 54.28 no H9c Mg4 B9 1_555 1_555 1_555 26.35 no H9c Mg4 B10 1_555 1_555 1_555 117.55 no H9c Mg4 B7 1_555 1_555 1_555 108.95 no H9c Mg4 B8 1_555 1_555 1_555 92.46 no H8c Mg4 H7d 1_555 1_555 1_555 87.39 no H8c Mg4 H9a 1_555 1_555 1_555 155.77 no H8c Mg4 B9 1_555 1_555 1_555 136.13 no H8c Mg4 B10 1_555 1_555 1_555 105.52 no H8c Mg4 B7 1_555 1_555 1_555 76.75 no H8c Mg4 B8 1_555 1_555 1_555 22.33 no H7d Mg4 H9a 1_555 1_555 1_555 87.49 no H7d Mg4 B9 1_555 1_555 1_555 109.21 no H7d Mg4 B10 1_555 1_555 1_555 100.36 no H7d Mg4 B7 1_555 1_555 1_555 27.05 no H7d Mg4 B8 1_555 1_555 1_555 107.79 no H9a Mg4 B9 1_555 1_555 1_555 27.93 no H9a Mg4 B10 1_555 1_555 1_555 98.70 no H9a Mg4 B7 1_555 1_555 1_555 88.16 no H9a Mg4 B8 1_555 1_555 1_555 144.29 no B9 Mg4 B10 1_555 1_555 1_555 110.59 no B9 Mg4 B7 1_555 1_555 1_555 99.64 no B9 Mg4 B8 1_555 1_555 1_555 117.91 no B10 Mg4 B7 1_555 1_555 1_555 126.99 no B10 Mg4 B8 1_555 1_555 1_555 109.50 no B7 Mg4 B8 1_555 1_555 1_555 91.80 no H15c Mg5 H13c 1_555 1_555 1_545 164.61 no H15c Mg5 H9d 1_555 1_555 1_555 92.19 no H15c Mg5 H7b 1_555 1_555 5_664 95.92 no H15c Mg5 H7a 1_555 1_555 5_664 98.38 no H15c Mg5 H9b 1_555 1_555 1_555 102.87 no H15c Mg5 B7 1_555 1_555 5_664 105.08 no H15c Mg5 B15 1_555 1_555 1_555 26.42 no H15c Mg5 B9 1_555 1_555 1_555 91.16 no H15c Mg5 B13 1_555 1_555 1_545 148.37 no H13c Mg5 H9d 1_545 1_555 1_555 73.21 no H13c Mg5 H7b 1_545 1_555 5_664 97.42 no H13c Mg5 H7a 1_545 1_555 5_664 95.67 no H13c Mg5 H9b 1_545 1_555 1_555 72.50 no H13c Mg5 B7 1_545 1_555 5_664 90.28 no H13c Mg5 B15 1_545 1_555 1_555 142.08 no H13c Mg5 B9 1_545 1_555 1_555 78.10 no H13c Mg5 B13 1_545 1_555 1_545 25.99 no H9d Mg5 H7b 1_555 1_555 5_664 131.32 no H9d Mg5 H7a 1_555 1_555 5_664 167.78 no H9d Mg5 H9b 1_555 1_555 1_555 53.00 no H9d Mg5 B7 1_555 1_555 5_664 152.56 no H9d Mg5 B15 1_555 1_555 1_555 82.79 no H9d Mg5 B9 1_555 1_555 1_555 27.17 no H9d Mg5 B13 1_555 1_555 1_545 79.83 no H7b Mg5 H7a 5_664 1_555 5_664 53.81 no H7b Mg5 H9b 5_664 1_555 1_555 78.43 no H7b Mg5 B7 5_664 1_555 5_664 27.60 no H7b Mg5 B15 5_664 1_555 1_555 120.39 no H7b Mg5 B9 5_664 1_555 1_555 104.56 no H7b Mg5 B13 5_664 1_555 1_545 112.40 no H7a Mg5 H9b 5_664 1_555 1_555 129.30 no H7a Mg5 B7 5_664 1_555 5_664 27.91 no H7a Mg5 B15 5_664 1_555 1_555 104.11 no H7a Mg5 B9 5_664 1_555 1_555 156.97 no H7a Mg5 B13 5_664 1_555 1_545 87.95 no H9b Mg5 B7 1_555 1_555 5_664 101.59 no H9b Mg5 B15 1_555 1_555 1_555 115.19 no H9b Mg5 B9 1_555 1_555 1_555 27.67 no H9b Mg5 B13 1_555 1_555 1_545 96.58 no B7 Mg5 B15 5_664 1_555 1_555 121.59 no B7 Mg5 B9 5_664 1_555 1_555 129.17 no B7 Mg5 B13 5_664 1_555 1_545 94.98 no B15 Mg5 B9 1_555 1_555 1_555 93.76 no B15 Mg5 B13 1_555 1_555 1_545 122.01 no B9 Mg5 B13 1_555 1_555 1_545 94.86 no