data_Coesite-IV_49.31GPa _publ_requested_journal 'Nature (London)' _publ_contact_author_name 'Elena Bykova' _publ_contact_author_address ;P02.2 Extreme Conditions Beamline, Deutsches Elektronen-Synchrotron Notkestra\&se 85, Hamburg, D-22607 Germany ; _publ_contact_author_email elena.bykova@desy.de _publ_contact_author_phone 49(0)4089985674 loop_ _publ_author_name _publ_author_address 'Bykova, E.' ;P02.2 Extreme Conditions Beamline, Deutsches Elektronen-Synchrotron Notkestra\&se 85, Hamburg, D-22607 Germany ; '\ 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET) (compiled Jun 5 2012,17:40:27) ; _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1036P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 968 _refine_ls_number_parameters 97 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0759 _refine_ls_R_factor_gt 0.0628 _refine_ls_wR_factor_ref 0.1740 _refine_ls_wR_factor_gt 0.1635 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.3455(3) 0.6507(4) 0.4585(4) 0.0117(4) Uiso 1 1 d . . . . . O1 O 0.3400(7) 0.8503(11) 0.5268(10) 0.0139(8) Uiso 1 1 d . . . . . Si2 Si 0.1950(3) 0.5148(4) 0.9956(3) 0.0126(4) Uiso 1 1 d . . . . . O2 O 0.4681(7) 0.7891(11) 0.2613(9) 0.0125(8) Uiso 1 1 d . . . . . Si3 Si 0.0987(3) 0.3168(4) 0.6523(4) 0.0123(4) Uiso 1 1 d . . . . . O3 O 0.1515(7) 0.6828(10) 0.3278(9) 0.0114(8) Uiso 1 1 d . . . . . Si4 Si 0.4973(3) 0.3148(4) 0.2769(3) 0.0132(4) Uiso 1 1 d . . . . . O4 O 0.1791(7) 0.5305(11) 0.6189(9) 0.0149(9) Uiso 1 1 d . . . . . Si5 Si 0.3484(3) 0.1254(4) 0.9178(3) 0.0120(4) Uiso 1 1 d . . . . . O5 O 0.4558(7) 0.4323(10) 0.4141(8) 0.0124(8) Uiso 1 1 d . . . . . Si6 Si 0.1946(3) 0.0642(4) 0.4476(4) 0.0130(4) Uiso 1 1 d . . . . . O6 O 0.0918(7) 0.7407(10) 0.0437(9) 0.0118(8) Uiso 1 1 d . . . . . Si7 Si 0.0399(3) 0.8619(4) 0.8374(3) 0.0120(4) Uiso 1 1 d . . . . . O7 O 0.3741(7) 0.5149(11) 0.1283(9) 0.0122(8) Uiso 1 1 d . . . . . Si8 Si 0.2877(3) 0.7692(4) 0.1399(3) 0.0118(4) Uiso 1 1 d . . . . . O8 O 0.0375(7) 0.3760(11) 0.1414(9) 0.0137(8) Uiso 1 1 d . . . . . O9 O 0.1853(7) 0.0256(10) 0.1019(9) 0.0119(8) Uiso 1 1 d . . . . . O10 O 0.3615(7) 0.1416(11) 0.2885(9) 0.0142(8) Uiso 1 1 d . . . . . O11 O 0.1576(7) 0.2732(11) 0.4817(10) 0.0163(9) Uiso 1 1 d . . . . . O12 O 0.1755(7) 0.0945(10) 0.7954(9) 0.0125(8) Uiso 1 1 d . . . . . O13 O 0.2752(7) 0.3620(11) 0.8974(9) 0.0143(8) Uiso 1 1 d . . . . . O14 O 0.2844(7) 0.7172(10) 0.8208(9) 0.0122(8) Uiso 1 1 d . . . . . O15 O 0.0041(7) 0.9632(11) 0.6376(9) 0.0134(8) Uiso 1 1 d . . . . . O16 O 0.4477(6) 0.8710(10) 0.9698(9) 0.0114(8) Uiso 1 1 d . . . . . _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 O1 1.661(13) . ? Si1 O4 1.684(5) . ? Si1 O5 1.692(7) 2_666 ? Si1 O5 1.716(9) . ? Si1 O3 1.720(8) . ? Si1 O2 1.772(5) . ? Si1 Si8 2.597(4) . ? Si1 Si1 2.645(3) 2_666 ? Si1 Si4 2.671(6) 2_666 ? O1 Si6 1.608(5) 1_565 ? O1 Si4 1.988(6) 2_666 ? Si2 O13 1.558(11) . ? Si2 O8 1.628(5) 1_556 ? Si2 O7 1.715(9) 1_556 ? Si2 O14 1.751(4) . ? Si2 O6 1.766(10) 1_556 ? Si2 O8 1.924(7) 2_566 ? Si2 Si7 2.436(2) . ? Si2 Si2 2.568(4) 2_567 ? Si2 Si8 2.625(6) 1_556 ? O2 Si8 1.700(10) . ? O2 Si5 1.799(5) 2_666 ? Si3 O4 1.550(9) . ? Si3 O11 1.574(11) . ? Si3 O3 1.620(5) 2_566 ? Si3 O12 1.643(4) . ? Si3 Si5 2.767(3) . ? Si3 Si6 2.824(6) . ? O3 Si3 1.620(5) 2_566 ? O3 Si8 1.686(6) . ? Si4 O10 1.550(10) . ? Si4 O14 1.589(6) 2_666 ? Si4 O5 1.614(11) . ? Si4 O7 1.687(4) . ? Si4 O1 1.988(6) 2_666 ? Si4 Si1 2.671(6) 2_666 ? Si4 Si6 2.739(3) . ? Si5 O13 1.585(9) . ? Si5 O16 1.699(7) 1_545 ? Si5 O12 1.700(10) . ? Si5 O16 1.733(9) 2_667 ? Si5 O9 1.765(5) 1_556 ? Si5 O2 1.799(5) 2_666 ? Si5 Si8 2.520(3) 2_666 ? Si5 Si8 2.567(2) 1_546 ? Si5 Si5 2.617(3) 2_657 ? O5 Si1 1.692(7) 2_666 ? Si6 O11 1.544(12) . ? Si6 O1 1.608(5) 1_545 ? Si6 O10 1.615(5) . ? Si6 O15 1.618(9) 2_566 ? Si6 O15 1.903(5) 1_545 ? Si6 Si6 2.749(4) 2_556 ? O6 Si8 1.662(9) . ? O6 Si7 1.709(7) 1_554 ? O6 Si2 1.766(10) 1_554 ? Si7 O15 1.626(8) . ? Si7 O9 1.674(6) 2_566 ? Si7 O6 1.709(7) 1_556 ? Si7 O8 1.722(10) 2_566 ? Si7 O14 1.776(5) . ? Si7 O12 1.841(9) 1_565 ? O7 Si2 1.715(9) 1_554 ? O7 Si8 1.794(9) . ? Si8 O16 1.677(5) 1_554 ? Si8 O9 1.727(7) 1_565 ? Si8 Si5 2.520(3) 2_666 ? Si8 Si5 2.567(2) 1_564 ? Si8 Si2 2.625(6) 1_554 ? O8 Si2 1.628(5) 1_554 ? O8 Si7 1.722(10) 2_566 ? O8 Si2 1.924(7) 2_566 ? O9 Si7 1.674(6) 2_566 ? O9 Si8 1.727(7) 1_545 ? O9 Si5 1.765(5) 1_554 ? O12 Si7 1.841(8) 1_545 ? O14 Si4 1.589(6) 2_666 ? O15 Si6 1.618(9) 2_566 ? O15 Si6 1.903(5) 1_565 ? O16 Si8 1.677(5) 1_556 ? O16 Si5 1.699(7) 1_565 ? O16 Si5 1.733(9) 2_667 ? 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_3 _geom_angle_publ_flag O1 Si1 O4 92.1(5) . . ? O1 Si1 O5 79.0(4) . 2_666 ? O4 Si1 O5 90.7(3) . 2_666 ? O1 Si1 O5 155.5(4) . . ? O4 Si1 O5 97.0(4) . . ? O5 Si1 O5 78.2(5) 2_666 . ? O1 Si1 O3 112.8(4) . . ? O4 Si1 O3 87.0(3) . . ? O5 Si1 O3 168.0(5) 2_666 . ? O5 Si1 O3 90.4(4) . . ? O1 Si1 O2 91.8(4) . . ? O4 Si1 O2 166.2(4) . . ? O5 Si1 O2 103.0(3) 2_666 . ? O5 Si1 O2 84.7(3) . . ? O3 Si1 O2 79.3(3) . . ? O1 Si1 Si8 112.6(2) . . ? O4 Si1 Si8 126.2(4) . . ? O5 Si1 Si8 139.0(2) 2_666 . ? O5 Si1 Si8 79.9(3) . . ? O3 Si1 Si8 39.82(17) . . ? O2 Si1 Si8 40.5(3) . . ? O1 Si1 Si1 118.0(3) . 2_666 ? O4 Si1 Si1 94.97(17) . 2_666 ? O5 Si1 Si1 39.4(3) 2_666 2_666 ? O5 Si1 Si1 38.8(3) . 2_666 ? O3 Si1 Si1 129.1(4) . 2_666 ? O2 Si1 Si1 94.83(18) . 2_666 ? Si8 Si1 Si1 111.6(2) . 2_666 ? O1 Si1 Si4 48.0(2) . 2_666 ? O4 Si1 Si4 77.9(4) . 2_666 ? O5 Si1 Si4 35.1(3) 2_666 2_666 ? O5 Si1 Si4 112.1(3) . 2_666 ? O3 Si1 Si4 154.1(3) . 2_666 ? O2 Si1 Si4 114.2(4) . 2_666 ? Si8 Si1 Si4 152.97(14) . 2_666 ? Si1 Si1 Si4 73.76(15) 2_666 2_666 ? Si6 O1 Si1 121.3(6) 1_565 . ? Si6 O1 Si4 143.7(7) 1_565 2_666 ? Si1 O1 Si4 93.7(3) . 2_666 ? O13 Si2 O8 101.1(4) . 1_556 ? O13 Si2 O7 111.0(4) . 1_556 ? O8 Si2 O7 96.2(4) 1_556 1_556 ? O13 Si2 O14 88.1(4) . . ? O8 Si2 O14 160.4(2) 1_556 . ? O7 Si2 O14 96.6(3) 1_556 . ? O13 Si2 O6 162.4(3) . 1_556 ? O8 Si2 O6 90.6(4) 1_556 1_556 ? O7 Si2 O6 80.4(4) 1_556 1_556 ? O14 Si2 O6 77.0(3) . 1_556 ? O13 Si2 O8 91.0(4) . 2_566 ? O8 Si2 O8 87.8(3) 1_556 2_566 ? O7 Si2 O8 156.3(5) 1_556 2_566 ? O14 Si2 O8 74.7(2) . 2_566 ? O6 Si2 O8 76.2(4) 1_556 2_566 ? O13 Si2 Si7 117.9(2) . . ? O8 Si2 Si7 114.11(18) 1_556 . ? O7 Si2 Si7 113.8(3) 1_556 . ? O14 Si2 Si7 46.73(17) . . ? O6 Si2 Si7 44.6(2) 1_556 . ? O8 Si2 Si7 44.6(3) 2_566 . ? O13 Si2 Si2 97.7(4) . 2_567 ? O8 Si2 Si2 48.5(2) 1_556 2_567 ? O7 Si2 Si2 138.9(3) 1_556 2_567 ? O14 Si2 Si2 113.5(2) . 2_567 ? O6 Si2 Si2 80.1(2) 1_556 2_567 ? O8 Si2 Si2 39.30(14) 2_566 2_567 ? Si7 Si2 Si2 74.09(9) . 2_567 ? O13 Si2 Si8 147.4(3) . 1_556 ? O8 Si2 Si8 101.0(4) 1_556 1_556 ? O7 Si2 Si8 42.7(3) 1_556 1_556 ? O14 Si2 Si8 78.8(4) . 1_556 ? O6 Si2 Si8 38.6(3) 1_556 1_556 ? O8 Si2 Si8 113.6(3) 2_566 1_556 ? Si7 Si2 Si8 73.36(14) . 1_556 ? Si2 Si2 Si8 114.9(2) 2_567 1_556 ? Si8 O2 Si1 96.8(3) . . ? Si8 O2 Si5 92.1(4) . 2_666 ? Si1 O2 Si5 163.9(3) . 2_666 ? O4 Si3 O11 103.9(4) . . ? O4 Si3 O3 115.5(4) . 2_566 ? O11 Si3 O3 102.2(5) . 2_566 ? O4 Si3 O12 126.3(5) . . ? O11 Si3 O12 103.4(4) . . ? O3 Si3 O12 102.5(2) 2_566 . ? O4 Si3 Si5 91.5(3) . . ? O11 Si3 Si5 119.32(19) . . ? O3 Si3 Si5 123.1(2) 2_566 . ? O12 Si3 Si5 34.8(4) . . ? O4 Si3 Si6 126.0(3) . . ? O11 Si3 Si6 24.8(2) . . ? O3 Si3 Si6 98.6(4) 2_566 . ? O12 Si3 Si6 80.4(4) . . ? Si5 Si3 Si6 103.78(11) . . ? Si3 O3 Si8 123.2(4) 2_566 . ? Si3 O3 Si1 136.5(5) 2_566 . ? Si8 O3 Si1 99.4(3) . . ? O10 Si4 O14 110.2(5) . 2_666 ? O10 Si4 O5 119.7(4) . . ? O14 Si4 O5 124.8(5) 2_666 . ? O10 Si4 O7 98.7(4) . . ? O14 Si4 O7 101.5(2) 2_666 . ? O5 Si4 O7 93.2(4) . . ? O10 Si4 O1 96.5(3) . 2_666 ? O14 Si4 O1 81.0(3) 2_666 2_666 ? O5 Si4 O1 71.8(4) . 2_666 ? O7 Si4 O1 162.6(5) . 2_666 ? O10 Si4 Si1 123.9(3) . 2_666 ? O14 Si4 Si1 95.6(4) 2_666 2_666 ? O5 Si4 Si1 37.11(18) . 2_666 ? O7 Si4 Si1 124.5(4) . 2_666 ? O1 Si4 Si1 38.3(3) 2_666 2_666 ? O10 Si4 Si6 30.8(3) . . ? O14 Si4 Si6 135.3(4) 2_666 . ? O5 Si4 Si6 89.1(2) . . ? O7 Si4 Si6 105.0(2) . . ? O1 Si4 Si6 84.09(18) 2_666 . ? Si1 Si4 Si6 98.29(12) 2_666 . ? Si3 O4 Si1 126.5(7) . . ? O13 Si5 O16 169.8(5) . 1_545 ? O13 Si5 O12 97.8(4) . . ? O16 Si5 O12 91.9(4) 1_545 . ? O13 Si5 O16 90.0(5) . 2_667 ? O16 Si5 O16 80.6(5) 1_545 2_667 ? O12 Si5 O16 170.6(4) . 2_667 ? O13 Si5 O9 94.4(3) . 1_556 ? O16 Si5 O9 82.2(3) 1_545 1_556 ? O12 Si5 O9 91.7(3) . 1_556 ? O16 Si5 O9 92.9(3) 2_667 1_556 ? O13 Si5 O2 89.1(3) . 2_666 ? O16 Si5 O2 93.8(3) 1_545 2_666 ? O12 Si5 O2 91.2(4) . 2_666 ? O16 Si5 O2 83.7(3) 2_667 2_666 ? O9 Si5 O2 175.12(19) 1_556 2_666 ? O13 Si5 Si8 86.0(2) . 2_666 ? O16 Si5 Si8 89.54(19) 1_545 2_666 ? O12 Si5 Si8 133.5(2) . 2_666 ? O16 Si5 Si8 41.50(18) 2_667 2_666 ? O9 Si5 Si8 134.4(3) 1_556 2_666 ? O2 Si5 Si8 42.4(3) 2_666 2_666 ? O13 Si5 Si8 136.0(3) . 1_546 ? O16 Si5 Si8 40.18(18) 1_545 1_546 ? O12 Si5 Si8 90.7(2) . 1_546 ? O16 Si5 Si8 87.26(17) 2_667 1_546 ? O9 Si5 Si8 42.1(2) 1_556 1_546 ? O2 Si5 Si8 133.9(3) 2_666 1_546 ? Si8 Si5 Si8 118.09(8) 2_666 1_546 ? O13 Si5 Si5 129.7(4) . 2_657 ? O16 Si5 Si5 40.8(3) 1_545 2_657 ? O12 Si5 Si5 132.5(3) . 2_657 ? O16 Si5 Si5 39.8(3) 2_667 2_657 ? O9 Si5 Si5 86.91(16) 1_556 2_657 ? O2 Si5 Si5 88.24(16) 2_666 2_657 ? Si8 Si5 Si5 59.93(9) 2_666 2_657 ? Si8 Si5 Si5 58.16(8) 1_546 2_657 ? O13 Si5 Si3 67.9(4) . . ? O16 Si5 Si3 122.3(4) 1_545 . ? O12 Si5 Si3 33.45(19) . . ? O16 Si5 Si3 150.2(2) 2_667 . ? O9 Si5 Si3 107.9(2) 1_556 . ? O2 Si5 Si3 76.6(2) 2_666 . ? Si8 Si5 Si3 114.17(8) 2_666 . ? Si8 Si5 Si3 122.50(15) 1_546 . ? Si5 Si5 Si3 157.1(3) 2_657 . ? Si4 O5 Si1 107.8(3) . 2_666 ? Si4 O5 Si1 146.7(3) . . ? Si1 O5 Si1 101.8(5) 2_666 . ? O11 Si6 O1 133.4(6) . 1_545 ? O11 Si6 O10 95.4(4) . . ? O1 Si6 O10 91.3(3) 1_545 . ? O11 Si6 O15 109.3(4) . 2_566 ? O1 Si6 O15 113.8(5) 1_545 2_566 ? O10 Si6 O15 103.0(5) . 2_566 ? O11 Si6 O15 86.2(4) . 1_545 ? O1 Si6 O15 86.5(2) 1_545 1_545 ? O10 Si6 O15 177.9(3) . 1_545 ? O15 Si6 O15 77.7(4) 2_566 1_545 ? O11 Si6 Si4 69.6(2) . . ? O1 Si6 Si4 98.8(2) 1_545 . ? O10 Si6 Si4 29.4(4) . . ? O15 Si6 Si4 124.0(2) 2_566 . ? O15 Si6 Si4 151.4(4) 1_545 . ? O11 Si6 Si6 98.6(2) . 2_556 ? O1 Si6 Si6 101.3(2) 1_545 2_556 ? O10 Si6 Si6 145.5(5) . 2_556 ? O15 Si6 Si6 42.6(2) 2_566 2_556 ? O15 Si6 Si6 35.1(3) 1_545 2_556 ? Si4 Si6 Si6 159.53(10) . 2_556 ? O11 Si6 Si3 25.3(2) . . ? O1 Si6 Si3 115.6(4) 1_545 . ? O10 Si6 Si3 116.9(4) . . ? O15 Si6 Si3 113.7(3) 2_566 . ? O15 Si6 Si3 64.4(3) 1_545 . ? Si4 Si6 Si3 88.23(15) . . ? Si6 Si6 Si3 86.40(16) 2_556 . ? Si8 O6 Si7 127.7(3) . 1_554 ? Si8 O6 Si2 99.9(2) . 1_554 ? Si7 O6 Si2 89.0(5) 1_554 1_554 ? O15 Si7 O9 94.6(3) . 2_566 ? O15 Si7 O6 175.4(4) . 1_556 ? O9 Si7 O6 89.8(3) 2_566 1_556 ? O15 Si7 O8 94.4(5) . 2_566 ? O9 Si7 O8 99.1(4) 2_566 2_566 ? O6 Si7 O8 83.3(4) 1_556 2_566 ? O15 Si7 O14 97.9(3) . . ? O9 Si7 O14 167.5(4) 2_566 . ? O6 Si7 O14 77.8(3) 1_556 . ? O8 Si7 O14 79.4(3) 2_566 . ? O15 Si7 O12 83.3(4) . 1_565 ? O9 Si7 O12 93.2(4) 2_566 1_565 ? O6 Si7 O12 98.0(4) 1_556 1_565 ? O8 Si7 O12 167.6(3) 2_566 1_565 ? O14 Si7 O12 88.9(3) . 1_565 ? O15 Si7 Si2 129.2(4) . . ? O9 Si7 Si2 123.92(16) 2_566 . ? O6 Si7 Si2 46.4(3) 1_556 . ? O8 Si7 Si2 51.7(2) 2_566 . ? O14 Si7 Si2 45.88(13) . . ? O12 Si7 Si2 121.30(18) 1_565 . ? Si4 O7 Si2 130.3(6) . 1_554 ? Si4 O7 Si8 126.1(6) . . ? Si2 O7 Si8 96.8(2) 1_554 . ? O6 Si8 O16 98.8(4) . 1_554 ? O6 Si8 O3 90.4(4) . . ? O16 Si8 O3 170.4(6) 1_554 . ? O6 Si8 O2 172.7(3) . . ? O16 Si8 O2 88.5(4) 1_554 . ? O3 Si8 O2 82.4(4) . . ? O6 Si8 O9 87.9(4) . 1_565 ? O16 Si8 O9 84.0(3) 1_554 1_565 ? O3 Si8 O9 93.5(3) . 1_565 ? O2 Si8 O9 92.1(4) . 1_565 ? O6 Si8 O7 81.0(4) . . ? O16 Si8 O7 88.9(4) 1_554 . ? O3 Si8 O7 95.4(3) . . ? O2 Si8 O7 100.1(3) . . ? O9 Si8 O7 165.8(4) 1_565 . ? O6 Si8 Si5 141.8(2) . 2_666 ? O16 Si8 Si5 43.2(3) 1_554 2_666 ? O3 Si8 Si5 127.8(3) . 2_666 ? O2 Si8 Si5 45.52(19) . 2_666 ? O9 Si8 Si5 90.9(2) 1_565 2_666 ? O7 Si8 Si5 92.40(19) . 2_666 ? O6 Si8 Si5 92.87(17) . 1_564 ? O16 Si8 Si5 40.8(2) 1_554 1_564 ? O3 Si8 Si5 136.4(3) . 1_564 ? O2 Si8 Si5 92.1(2) . 1_564 ? O9 Si8 Si5 43.24(18) 1_565 1_564 ? O7 Si8 Si5 128.1(2) . 1_564 ? Si5 Si8 Si5 61.91(7) 2_666 1_564 ? O6 Si8 Si1 130.29(18) . . ? O16 Si8 Si1 130.6(3) 1_554 . ? O3 Si8 Si1 40.8(3) . . ? O2 Si8 Si1 42.64(16) . . ? O9 Si8 Si1 101.1(3) 1_565 . ? O7 Si8 Si1 92.9(3) . . ? Si5 Si8 Si1 87.41(13) 2_666 . ? Si5 Si8 Si1 126.7(2) 1_564 . ? O6 Si8 Si2 41.5(3) . 1_554 ? O16 Si8 Si2 88.2(4) 1_554 1_554 ? O3 Si8 Si2 100.6(4) . 1_554 ? O2 Si8 Si2 140.4(3) . 1_554 ? O9 Si8 Si2 126.7(3) 1_565 1_554 ? O7 Si8 Si2 40.5(3) . 1_554 ? Si5 Si8 Si2 117.50(15) 2_666 1_554 ? Si5 Si8 Si2 110.24(15) 1_564 1_554 ? Si1 Si8 Si2 122.76(12) . 1_554 ? Si2 O8 Si7 128.4(6) 1_554 2_566 ? Si2 O8 Si2 92.2(2) 1_554 2_566 ? Si7 O8 Si2 83.7(4) 2_566 2_566 ? Si7 O9 Si8 133.4(3) 2_566 1_545 ? Si7 O9 Si5 128.2(2) 2_566 1_554 ? Si8 O9 Si5 94.7(4) 1_545 1_554 ? Si4 O10 Si6 119.8(7) . . ? Si6 O11 Si3 129.9(3) . . ? Si3 O12 Si5 111.8(5) . . ? Si3 O12 Si7 120.6(5) . 1_545 ? Si5 O12 Si7 126.3(2) . 1_545 ? Si2 O13 Si5 144.1(4) . . ? Si4 O14 Si2 120.7(3) 2_666 . ? Si4 O14 Si7 151.4(3) 2_666 . ? Si2 O14 Si7 87.4(2) . . ? Si6 O15 Si7 124.6(3) 2_566 . ? Si6 O15 Si6 102.3(4) 2_566 1_565 ? Si7 O15 Si6 130.9(4) . 1_565 ? Si8 O16 Si5 99.0(4) 1_556 1_565 ? Si8 O16 Si5 95.3(4) 1_556 2_667 ? Si5 O16 Si5 99.4(5) 1_565 2_667 ? _refine_diff_density_max 0.784 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.188 _shelx_res_file ; C:\XCALIB~1\HA3C17~1\Coesite\P2_s0\struct\tmp\sol\test.res created by SHELXL-2014/7 REM P-1 (#2 in standard setting) TITL Coes_C1_P2_s0 in P-1 CELL 0.28965 6.5175 6.8754 8.4943 69.612 83.289 81.990 ZERR 16.0000 0.0008 0.0012 0.0015 0.016 0.012 0.012 LATT 1 SFAC O SI DISP Si 0.00816 0.01070 28.03 DISP O -0.00101 0.00082 6.64 UNIT 32 16 MERG 2 SHEL 99999.00 0.65 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.02 0.02 0.005 OMIT -5 2 3 OMIT -2 -8 2 OMIT 6 1 1 OMIT 4 -7 3 OMIT 5 -4 7 OMIT 1 -7 5 OMIT 0 -2 10 OMIT -2 -3 4 OMIT 5 -1 4 L.S. 10 ACTA 21 WGHT 0.103600 FVAR 2.59764 SI1 2 0.345532 0.650684 0.458491 11.00000 0.01167 O1 1 0.340029 0.850256 0.526837 11.00000 0.01385 SI2 2 0.194985 0.514792 0.995630 11.00000 0.01263 O2 1 0.468094 0.789139 0.261269 11.00000 0.01251 SI3 2 0.098728 0.316796 0.652251 11.00000 0.01228 O3 1 0.151545 0.682770 0.327757 11.00000 0.01143 SI4 2 0.497296 0.314833 0.276861 11.00000 0.01319 O4 1 0.179070 0.530503 0.618850 11.00000 0.01495 SI5 2 0.348377 0.125425 0.917765 11.00000 0.01197 O5 1 0.455843 0.432284 0.414095 11.00000 0.01242 SI6 2 0.194613 0.064212 0.447578 11.00000 0.01301 O6 1 0.091788 0.740699 0.043707 11.00000 0.01184 SI7 2 0.039884 0.861916 0.837400 11.00000 0.01202 O7 1 0.374134 0.514864 0.128340 11.00000 0.01219 SI8 2 0.287699 0.769223 0.139950 11.00000 0.01177 O8 1 0.037494 0.375958 0.141401 11.00000 0.01366 O9 1 0.185328 0.025616 0.101929 11.00000 0.01186 O10 1 0.361503 0.141621 0.288518 11.00000 0.01422 O11 1 0.157609 0.273226 0.481692 11.00000 0.01628 O12 1 0.175504 0.094539 0.795365 11.00000 0.01251 O13 1 0.275239 0.362042 0.897441 11.00000 0.01426 O14 1 0.284385 0.717176 0.820831 11.00000 0.01216 O15 1 0.004055 0.963196 0.637647 11.00000 0.01342 O16 1 0.447674 0.871012 0.969779 11.00000 0.01141 HKLF 4 REM Coes_C1_P2_s0 in P-1 REM R1 = 0.0628 for 798 Fo > 4sig(Fo) and 0.0759 for all 968 data REM 97 parameters refined using 0 restraints END WGHT 0.1036 0.0000 REM Highest difference peak 0.784, deepest hole -0.775, 1-sigma level 0.188 Q1 1 0.1974 0.3246 0.5600 11.00000 0.05 0.78 Q2 1 0.1399 0.4160 0.6160 11.00000 0.05 0.77 Q3 1 0.3466 0.2225 0.8515 11.00000 0.05 0.69 Q4 1 0.1794 0.7598 0.3141 11.00000 0.05 0.65 Q5 1 0.0843 0.8989 0.0379 11.00000 0.05 0.61 Q6 1 0.0471 0.9013 0.9187 11.00000 0.05 0.61 Q7 1 0.3473 0.7491 0.5739 11.00000 0.05 0.60 Q8 1 -0.0085 0.3492 0.0739 11.00000 0.05 0.60 Q9 1 0.0264 0.7630 0.8598 11.00000 0.05 0.59 Q10 1 0.0226 0.7805 0.8968 11.00000 0.05 0.58 Q11 1 0.2092 -0.0331 0.3349 11.00000 0.05 0.56 Q12 1 0.2756 0.4199 0.9993 11.00000 0.05 0.56 Q13 1 0.2591 0.7444 0.4352 11.00000 0.05 0.55 Q14 1 0.1062 0.1774 0.5184 11.00000 0.05 0.54 Q15 1 0.3530 0.4241 0.0646 11.00000 0.05 0.53 Q16 1 0.1774 0.4418 0.8966 11.00000 0.05 0.53 Q17 1 0.3897 0.1418 0.3165 11.00000 0.05 0.53 Q18 1 0.3516 0.9465 0.5015 11.00000 0.05 0.52 Q19 1 0.0514 0.7981 0.7900 11.00000 0.05 0.52 Q20 1 0.2213 0.0229 0.4999 11.00000 0.05 0.52 ; _shelx_res_checksum 3424 _shelx_hkl_file ; 0 -1 7 501.638 98.9899 1 0 -1 6 2802.79 212.438 1 0 -1 5 90.6214 37.6325 1 0 -1 4 5962.89 250.611 1 0 1 -3 25063.0 519.037 1 0 -1 3 24675.2 463.643 1 0 -1 2 2588.82 128.307 1 0 1 -2 2679.38 134.529 1 0 1 -1 42.2469 13.8140 1 0 -1 1 33.4282 12.1657 1 0 -2 10 8919.71 515.082 1 0 -2 9 7757.80 447.528 1 0 -2 8 334.952 91.3109 1 0 -2 7 8586.31 415.601 1 0 -2 6 4807.28 286.978 1 0 -2 5 4546.56 257.237 1 0 2 -5 4324.19 284.701 1 0 2 -4 3375.39 212.352 1 0 -2 4 3082.64 192.805 1 0 2 -3 12956.5 379.672 1 0 -2 3 12519.2 360.888 1 0 -2 2 321.131 52.5031 1 0 2 -2 340.577 55.7505 1 0 2 -1 1613.28 122.367 1 0 -2 1 1706.35 125.719 1 0 -2 0 5321.55 305.562 1 0 2 0 4850.55 249.155 1 0 -3 12 371.537 125.468 1 0 -3 11 90.1938 64.8472 1 0 -3 10-46.4711 48.3897 1 0 -3 9 5322.60 367.918 1 0 -3 8 276.324 82.1864 1 0 -3 7 369.887 88.7565 1 0 3 -7 295.143 99.6455 1 0 -3 6 906.495 131.117 1 0 3 -6 853.104 139.770 1 0 -3 5 7548.48 349.854 1 0 3 -5 7941.75 376.375 1 0 -3 4 1833.56 159.437 1 0 3 -4 1751.73 167.080 1 0 -3 3 7717.54 324.427 1 0 3 -3 7915.15 321.744 1 0 3 -2 6325.50 267.314 1 0 -3 2 6772.69 308.299 1 0 -3 1 3494.31 261.452 1 0 3 -1 4210.20 232.936 1 0 -3 0 27.2350 44.1238 1 0 3 0 67.3967 40.8285 1 0 -4 14 374.886 154.293 1 0 -4 13 640.657 179.365 1 0 -4 12 20.5849 50.9140 1 0 -4 11 184.379 88.8859 1 0 -4 10-5.04653 35.5895 1 0 -4 9 102.757 61.0351 1 0 -4 8 7003.31 413.355 1 0 4 -8 6638.50 475.650 1 0 4 -7 29.3234 41.7921 1 0 -4 7 59.4817 42.8149 1 0 -4 6 446.899 96.0849 1 0 4 -6 526.262 112.622 1 0 4 -5 5631.97 347.284 1 0 -4 5 5689.49 327.207 1 0 4 -4 80.8699 43.2344 1 0 -4 4 94.2259 50.1593 1 0 4 -3 387.653 82.2645 1 0 -4 3 358.796 86.3831 1 0 4 -2 3665.54 239.942 1 0 -4 2 3401.33 274.543 1 0 4 -1 1044.10 134.350 1 0 -4 1 722.900 154.356 1 0 -4 0 974.090 218.076 1 0 4 0 992.812 154.479 1 0 -5 13 263.114 117.259 1 0 -5 12 171.272 90.1775 1 0 -5 11 476.773 131.806 1 0 -5 10 118.906 68.6466 1 0 -5 9 663.204 139.235 1 0 5 -9 601.556 163.080 1 0 5 -8 3280.60 332.892 1 0 -5 8 3781.61 314.149 1 0 5 -7 17.4016 39.3475 1 0 -5 7-31.2639 39.6523 1 0 5 -6 680.135 143.057 1 0 -5 6 726.762 141.694 1 0 -5 5 840.444 159.783 1 0 5 -5 793.013 140.677 1 0 -5 4 1757.00 211.967 1 0 5 -4 1703.07 196.619 1 0 -5 3 1134.84 181.031 1 0 5 -3 1146.42 150.477 1 0 5 -2 11551.4 497.861 1 0 -5 2 9908.25 604.407 1 0 -5 1 221.575 102.386 1 0 5 -1 247.767 75.5415 1 0 -6 12 640.192 170.234 1 0 -6 11 508.657 145.884 1 0 6 -10 106.590 92.6037 1 0 -6 10 346.615 117.654 1 0 6 -9 85.0289 76.2884 1 0 -6 9-35.2860 52.4623 1 0 -6 8 859.433 180.072 1 0 6 -8 1042.75 196.075 1 0 6 -7 69.4325 62.5645 1 0 -6 7 102.489 73.9009 1 0 6 -6 2118.18 258.278 1 0 -6 6 2257.89 273.786 1 0 -6 5 930.329 175.520 1 0 6 -5 942.385 164.022 1 0 6 -4 2618.05 264.550 1 0 -6 4 2393.58 292.674 1 0 6 -3 7799.61 427.789 1 0 -6 3 7349.34 568.894 1 0 -6 2 180.098 109.773 1 0 6 -2 298.082 94.0551 1 0 6 -1 1075.20 164.428 1 0 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11320.2 603.564 1 2 -4 8 600.625 137.948 1 -2 4 -8 947.166 198.539 1 2 -4 9 943.517 180.329 1 2 -4 10 80.7698 64.2882 1 2 -4 11 2116.06 286.036 1 2 -4 12 62.1231 65.2737 1 2 -3 -1 900.254 183.101 1 -2 3 1 429.638 95.1115 1 -2 3 0 41.9005 29.6438 1 2 -3 0 51.4173 42.3140 1 2 -3 1 610.466 98.9453 1 -2 3 -1 621.784 90.6947 1 2 -3 2 312.493 73.0158 1 -2 3 -2 344.787 74.3158 1 -2 3 -3 10692.5 425.289 1 2 -3 3 10831.8 412.824 1 -2 3 -4 4193.23 295.498 1 2 -3 4 4337.90 284.211 1 -2 3 -5 2169.02 217.415 1 2 -3 5 2238.11 221.375 1 2 -3 6 3483.75 282.559 1 -2 3 -6 3028.91 286.511 1 -2 3 -7 1469.29 227.743 1 2 -3 7 1587.04 199.745 1 2 -3 8 1099.65 175.767 1 2 -3 9 211.137 85.3880 1 2 -3 10 669.276 151.647 1 2 -3 11 98.7345 69.3628 1 2 -3 12 434.452 136.276 1 -2 2 1 950.826 117.061 1 2 -2 -1 928.183 143.336 1 -2 2 0 8374.92 302.791 1 2 -2 0 8152.20 313.344 1 2 -2 1 2845.51 173.439 1 -2 2 -1 3141.11 179.057 1 2 -2 2 6119.18 264.926 1 -2 2 -2 6630.41 283.191 1 -2 2 -3 3633.98 235.538 1 2 -2 3 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725.926 144.393 1 -3 6 0 9.86849 36.8846 1 3 -6 0 281.254 134.565 1 3 -6 1 288.807 133.133 1 -3 6 -1 193.401 76.2429 1 -3 6 -2 3.74119 29.6671 1 3 -6 2 46.3292 62.3562 1 -3 6 -3 7945.34 493.056 1 3 -6 3 7366.13 526.429 1 3 -6 4 3054.85 334.118 1 -3 6 -4 2888.17 303.702 1 -3 6 -5 524.458 141.529 1 3 -6 5 122.135 83.9750 1 3 -6 6 3351.58 381.732 1 -3 6 -6 3628.74 390.167 1 -3 6 -7 220.925 104.415 1 3 -6 7 327.254 122.723 1 3 -6 8 316.015 119.004 1 -3 6 -8 173.018 99.0731 1 -3 6 -9-31.5691 68.3242 1 3 -6 9 73.3112 67.9898 1 3 -5 -1 1330.80 293.742 1 -3 5 1 1394.19 184.620 1 -3 5 0 5271.77 376.360 1 3 -5 0 4633.30 458.522 1 3 -5 1 1078.71 199.487 1 -3 5 -1 1105.99 157.392 1 3 -5 2 568.574 133.759 1 -3 5 -2 672.524 126.610 1 3 -5 3 645.736 142.202 1 -3 5 -3 560.914 124.134 1 3 -5 4 1572.02 232.808 1 -3 5 -4 1644.56 217.415 1 -3 5 -5 4174.99 366.475 1 3 -5 5 4865.98 388.145 1 3 -5 6 3643.37 335.315 1 -3 5 -6 3516.85 348.839 1 3 -5 7 631.053 145.249 1 -3 5 -7 596.538 151.736 1 3 -5 8 214.716 91.7805 1 -3 5 -8 95.8811 78.9523 1 -3 5 -9-18.1883 63.2324 1 3 -5 9 156.293 82.8215 1 3 -5 10-10.9284 43.2361 1 3 -5 11 368.420 129.970 1 -3 4 1 79.1635 45.5048 1 3 -4 -1 13.8070 54.4022 1 -3 4 0 13347.3 530.950 1 3 -4 0 13914.4 677.403 1 -3 4 -1 725.362 114.880 1 3 -4 1 678.474 129.880 1 3 -4 2 10536.4 506.637 1 -3 4 -2 11407.1 482.403 1 3 -4 3 1110.91 165.106 1 -3 4 -3 1176.96 161.257 1 3 -4 4 746.863 133.409 1 -3 4 -4 549.023 120.184 1 -3 4 -5 3789.58 328.142 1 3 -4 5 3863.37 309.224 1 -3 4 -6 3802.37 335.611 1 3 -4 6 3558.39 311.330 1 3 -4 7 3576.20 330.761 1 -3 4 -7 3181.66 338.672 1 -3 4 -8 19.9553 56.1156 1 3 -4 8 78.8124 61.2516 1 3 -4 9 336.025 115.397 1 3 -4 10 200.818 95.0559 1 3 -4 11 307.033 118.086 1 3 -4 12 723.875 180.838 1 -3 3 2 14918.7 580.980 1 -3 3 1 307.471 70.5261 1 3 -3 -1 371.224 105.886 1 -3 3 0 10832.0 400.440 1 3 -3 0 10282.7 444.336 1 3 -3 1 3.48809 22.0419 1 -3 3 -1 10.7012 20.2409 1 3 -3 2 678.567 107.325 1 -3 3 -2 788.300 115.440 1 -3 3 -3-57.9472 39.6615 1 3 -3 3 989.061 133.127 1 -3 3 -4 4812.69 328.000 1 3 -3 4 5091.35 326.212 1 -3 3 -5 580.626 120.149 1 3 -3 5 590.450 121.632 1 3 -3 6-69.2393 49.6667 1 -3 3 -6 34.5001 45.5567 1 3 -3 7 525.778 123.397 1 -3 3 -7 498.108 143.787 1 3 -3 8 540.527 131.148 1 3 -3 9 1201.54 200.324 1 3 -3 10 342.704 115.190 1 3 -3 11 70.4777 63.6944 1 -3 2 2 610.520 103.025 1 3 -2 -1 4439.93 303.130 1 -3 2 1 5671.75 249.460 1 3 -2 0 19930.2 486.965 1 -3 2 0 19559.6 439.679 1 3 -2 1 92.4050 34.8859 1 -3 2 -1 120.943 39.8491 1 -3 2 -2 16446.8 482.284 1 3 -2 2 16106.1 468.118 1 -3 2 -3 915.124 123.516 1 3 -2 3 1013.01 129.046 1 -3 2 -4 1141.87 149.409 1 3 -2 4 1058.52 143.280 1 -3 2 -5 181.636 73.4188 1 3 -2 5 127.088 57.2578 1 3 -2 6 5836.54 377.348 1 3 -2 7 144.707 69.1408 1 3 -2 8 545.311 131.440 1 3 -2 9 309.661 104.690 1 -3 1 2 11695.1 347.678 1 -3 1 1 17081.4 321.097 1 3 -1 -1 15933.7 419.478 1 3 -1 0 5888.70 201.718 1 -3 1 0 6084.69 206.899 1 3 -1 1 2969.70 166.195 1 -3 1 -1 3272.35 179.164 1 3 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2447.50 274.191 1 -4 7 -2 504.872 133.278 1 4 -7 2 529.783 189.881 1 4 -7 3 203070. 3160.13 1 -4 7 -3 189715. 2696.74 1 4 -7 4 247.239 120.721 1 -4 7 -4 256.693 107.684 1 4 -7 5 28.7522 60.7996 1 -4 7 -5-38.3925 60.0228 1 -4 7 -6 182.958 107.432 1 4 -7 6 186.540 109.731 1 -4 7 -7 206.332 114.399 1 4 -7 7 239.896 131.500 1 4 -6 -1 2062.79 402.466 1 -4 6 1 2223.49 255.287 1 4 -6 0 3902.73 464.509 1 -4 6 0 3333.56 309.254 1 -4 6 -1 30.2058 39.9476 1 4 -6 1-74.8307 83.9729 1 4 -6 2 2476.34 319.038 1 -4 6 -2 2583.90 279.279 1 4 -6 3 1341.10 229.744 1 -4 6 -3 1467.63 220.657 1 4 -6 4 484.477 143.043 1 -4 6 -4 753.748 166.930 1 -4 6 -5 233.986 103.518 1 4 -6 5 181.727 103.075 1 4 -6 6 52.9160 67.4299 1 -4 6 -6 69.9702 70.6291 1 4 -6 7 210.076 104.806 1 -4 6 -7 110.682 82.8144 1 4 -6 8 139.701 88.5035 1 -4 6 -8 82.1647 80.1229 1 4 -6 9 1133.01 228.484 1 -4 5 2 480.562 114.189 1 4 -5 -1 1503.27 285.036 1 -4 5 1 1446.59 192.854 1 4 -5 0 37.9357 67.6253 1 -4 5 0 93.6785 53.3305 1 4 -5 1 3746.58 354.440 1 -4 5 -1 3848.74 296.601 1 4 -5 2 173.792 79.6458 1 -4 5 -2 229.678 82.7224 1 -4 5 -3 452.222 115.072 1 4 -5 3 497.481 133.818 1 4 -5 4-20.8638 45.9858 1 -4 5 -4 9.21058 37.3513 1 4 -5 5 1456.52 220.272 1 -4 5 -5 1128.68 205.417 1 4 -5 6 4372.36 383.371 1 -4 5 -6 3761.89 370.750 1 4 -5 7 1788.44 252.767 1 -4 5 -7 1491.43 246.451 1 4 -5 8 574.958 150.677 1 -4 5 -8 671.563 185.590 1 -4 5 -9 22.5720 70.6407 1 4 -5 9 100.488 73.7077 1 4 -5 10 147.172 88.6660 1 -4 4 2 3019.37 255.027 1 4 -4 -1 5280.40 446.584 1 -4 4 1 4531.14 317.327 1 -4 4 0-16.0487 27.7206 1 4 -4 0 67.0117 59.5422 1 4 -4 1 1881.99 213.859 1 -4 4 -1 2000.40 199.220 1 4 -4 2 11102.7 551.754 1 -4 4 -2 11613.1 506.015 1 -4 4 -3 246.958 82.2508 1 4 -4 3 264.640 86.0002 1 -4 4 -4 392.235 110.354 1 4 -4 4 444.491 108.651 1 -4 4 -5 52.5940 50.8643 1 4 -4 5 138.669 67.5752 1 -4 4 -6-5.79846 37.6242 1 4 -4 6 33.9545 44.5655 1 -4 4 -7-10.5799 47.0481 1 4 -4 7-12.0473 39.6341 1 -4 4 -8 292.357 129.841 1 4 -4 8 362.636 120.436 1 4 -4 9 248.606 105.873 1 4 -4 10 42.5496 58.9868 1 4 -4 11 186.307 99.8308 1 -4 3 2 214.076 63.5691 1 -4 3 1 6172.47 322.978 1 4 -3 -1 5303.74 406.603 1 -4 3 0 256.849 63.4160 1 4 -3 0 215.511 70.1017 1 4 -3 1 23800.5 701.115 1 -4 3 -1 24234.4 645.405 1 -4 3 -2 118.954 51.7999 1 4 -3 2 86.8982 44.6111 1 -4 3 -3 3427.36 276.797 1 4 -3 3 3531.52 262.733 1 -4 3 -4 25.2693 35.5880 1 4 -3 4 30.7152 36.4089 1 -4 3 -5 5676.73 387.264 1 4 -3 5 5581.79 385.804 1 4 -3 6 493.581 121.334 1 -4 3 -6 340.378 112.037 1 4 -3 7 13.1181 37.0787 1 -4 3 -7-20.1680 54.4685 1 4 -3 8 683.044 153.163 1 4 -3 9 682.686 159.166 1 4 -3 10 2366.93 301.017 1 4 -3 11-24.4362 50.3974 1 -4 2 2 369.611 66.7706 1 -4 2 1-14.3153 18.2005 1 4 -2 -1-0.43448 27.3997 1 4 -2 0 2866.42 201.018 1 -4 2 0 3095.98 192.907 1 4 -2 1 15498.6 442.154 1 -4 2 -1 15317.4 456.841 1 -4 2 -2 48654.8 901.927 1 4 -2 2 47121.8 850.751 1 -4 2 -3 36889.6 809.841 1 4 -2 3 37210.8 824.642 1 4 -2 4 871.455 136.827 1 -4 2 -4 706.967 128.315 1 -4 2 -5 443.419 117.557 1 4 -2 5 101.785 55.3174 1 4 -2 6 722.619 140.675 1 4 -2 7 5945.56 417.875 1 4 -2 8 513.990 132.386 1 4 -2 9 170.183 84.9317 1 -4 1 3 814.920 95.0947 1 -4 1 2 622.482 69.9314 1 4 -1 -1 15383.4 391.463 1 -4 1 1 15828.7 336.295 1 4 -1 0 2431.15 140.197 1 -4 1 0 2705.55 155.230 1 -4 1 -1 8307.55 296.303 1 4 -1 1 7699.70 291.110 1 -4 1 -2 1898.48 165.037 1 4 -1 2 1838.77 159.744 1 4 -1 3 47573.1 907.083 1 -4 1 -3 46783.9 955.171 1 4 -1 4 2254.36 207.998 1 4 -1 5 706.699 122.029 1 4 -1 6 290.389 83.7724 1 4 -1 7 60.7680 45.9140 1 4 0 -1 0.04445 7.90519 1 -4 0 1-16.4410 12.1059 1 4 0 0 116.900 29.2746 1 4 0 1 17193.3 393.938 1 4 0 2 14068.7 402.154 1 4 0 3 344.845 72.4195 1 -4 -1 10 2286.64 267.199 1 -4 -1 9 452.187 103.119 1 -4 -1 8 33.5625 32.9150 1 -4 -1 7 2633.47 172.612 1 -4 -1 6 14285.6 344.891 1 -4 -1 5 253.686 38.6351 1 -4 -2 13 2168.91 413.354 1 -4 -2 12 90.9932 85.4070 1 -4 -2 11-21.9467 48.1209 1 -4 -2 10 1248.63 168.705 1 -4 -2 9 67.1905 41.1824 1 -4 -2 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496.979 111.514 1 6 9 -8 246.781 99.0589 1 6 9 -7 52.2019 58.8417 1 6 9 -6 392.712 112.881 1 6 9 -5 81.5867 58.2047 1 6 9 -4 326.067 89.8877 1 6 9 -3 317.939 91.9661 1 6 10 -7-97.4555 72.3474 1 6 10 -6 12.7407 43.0677 1 6 10 -5 321.812 102.001 1 6 10 -4 40.4581 41.8447 1 6 11 -6 13.5786 43.4697 1 6 11 -5-87.5508 61.2365 1 -7 9 2 9.05260 43.8369 1 -7 9 1-9.09705 44.7492 1 -7 9 0 45.3221 61.5090 1 7 -9 0 45.8160 154.258 1 -7 8 2-33.3378 50.6616 1 7 -8 -1 1364.76 440.349 1 -7 8 1 1553.11 239.894 1 7 -8 0 58.0160 121.636 1 -7 8 0 27.5928 51.8510 1 7 -8 1 31.8324 104.628 1 -7 8 -1 164.046 97.3557 1 7 -8 2 45.3652 108.435 1 -7 8 -2 4.31434 48.3271 1 7 -8 3 1477.11 351.467 1 -7 7 3 1450.77 231.602 1 -7 7 2 49.2585 52.4053 1 7 -7 -1 595.990 260.324 1 -7 7 1 537.548 135.721 1 7 -7 0 337.365 175.761 1 -7 7 0 412.318 127.810 1 7 -7 1 148.774 132.204 1 -7 7 -1 82.9059 71.5497 1 7 -7 2 846.552 243.441 1 -7 7 -2 991.881 207.311 1 -7 7 -3 160.112 98.4688 1 7 -7 3 144.671 110.190 1 -7 7 -4 91.1320 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338.187 100.269 1 -7 3 -2 83.8427 53.0867 1 7 -3 2 22.0975 35.8861 1 7 -3 3 666.905 129.781 1 -7 3 -3 746.283 144.056 1 7 -3 4 73.1779 52.9630 1 -7 3 -4 4.18750 38.8272 1 -7 3 -5-118.813 80.4268 1 7 -3 5 48.8257 50.9597 1 7 -3 6 54.1315 56.5874 1 7 -3 7 2418.48 300.686 1 7 -3 8 131.239 80.6794 1 7 -3 9 32.8812 53.6089 1 7 -3 10 726.006 180.730 1 -7 2 6 6312.10 311.887 1 -7 2 5 45.4877 30.5584 1 -7 2 4 3990.64 192.464 1 -7 2 3 7819.39 286.886 1 -7 2 2 264.443 58.1667 1 7 -2 -2 364.633 112.400 1 -7 2 1 7513.43 324.708 1 7 -2 -1 7612.38 401.898 1 -7 2 0 245.645 66.3626 1 7 -2 0 2025.44 201.637 1 7 -2 1 1086.04 139.088 1 -7 2 -1 1162.26 144.475 1 7 -2 2 35.6197 34.3029 1 -7 2 -2-2.53347 28.1948 1 -7 2 -3 965.594 163.049 1 7 -2 3 957.367 148.950 1 7 -2 4 8138.47 452.784 1 7 -2 5 1064.40 170.872 1 7 -2 6 71.5113 55.8006 1 7 -2 7 6602.22 462.552 1 7 -2 8 320.373 111.267 1 7 -2 9-27.8481 48.7885 1 -7 1 6 1875.25 118.927 1 -7 1 5 263.408 36.4196 1 -7 1 4 1204.22 81.0594 1 -7 1 3 199.841 39.8893 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33.6701 1 7 5 -4 89.5444 33.5685 1 7 5 -3 56.3241 31.4853 1 7 6 -7 409.371 81.4246 1 7 6 -6 749.662 102.937 1 7 6 -5 282807. 1972.58 1 7 6 -4 1035.61 120.115 1 7 6 -3 1133.26 136.016 1 7 7 -8 80.1382 51.5623 1 7 7 -7 591.327 106.696 1 7 7 -6 1874.45 192.477 1 7 7 -5-69.3560 44.0899 1 7 7 -4 66.7069 41.0899 1 7 7 -3 110.818 53.7108 1 7 8 -7 114.526 62.5000 1 7 8 -6 205.474 75.9340 1 7 8 -5 371.918 95.5785 1 7 8 -4-88.2564 48.5820 1 7 8 -3 953.636 143.658 1 7 9 -6 125.802 67.5902 1 7 9 -5 1549.21 198.258 1 7 9 -4 357.541 89.4132 1 7 10 -5 106.357 62.3876 1 7 10 -4 300.871 84.3560 1 7 11 -5 260.614 89.1878 1 -8 9 2 1934.51 282.956 1 -8 9 1 464.646 147.379 1 -8 8 3-139.229 80.0667 1 -8 8 2 1458.93 232.973 1 8 -8 -1 259.847 238.784 1 -8 8 1 299.329 115.745 1 8 -8 0 568.155 251.595 1 -8 8 0 340.657 131.236 1 8 -8 1 104.833 135.889 1 -8 8 -1 145.802 94.2200 1 8 -8 2 1130.62 326.399 1 -8 7 4 224.034 96.5779 1 -8 7 3 211.883 88.7152 1 -8 7 2 3.82909 37.3824 1 -8 7 1-80.3413 66.2198 1 8 -7 -1 207.842 182.084 1 8 -7 0-113.242 126.846 1 -8 7 0-3.42669 43.5214 1 8 -7 1 105.019 123.267 1 -8 7 -1 135.480 85.8755 1 -8 7 -2 245.487 116.098 1 8 -7 2 629.451 221.002 1 -8 7 -3 961.632 226.644 1 8 -7 3 860.234 238.547 1 8 -7 4 1157.09 268.751 1 -8 6 4 167.233 78.2220 1 -8 6 3 777.220 146.850 1 -8 6 2 3039.52 290.926 1 8 -6 -1 67.5020 108.397 1 -8 6 1 107.375 68.8917 1 8 -6 0 2399.62 413.774 1 -8 6 0 3245.56 332.543 1 -8 6 -1 176.920 90.6453 1 8 -6 1 201.642 128.469 1 -8 6 -2-44.1575 61.3323 1 8 -6 2 37.5889 70.1847 1 -8 6 -3 64.4313 74.1789 1 8 -6 3-39.7527 67.0868 1 -8 6 -4 798.395 203.149 1 8 -6 4 1169.29 245.658 1 8 -6 5 1385.45 291.693 1 -8 6 -5 1087.70 240.640 1 -8 5 5 1646.91 215.913 1 -8 5 4 376.709 97.6269 1 -8 5 3 684.004 126.177 1 8 -5 -2 237.780 184.248 1 -8 5 2 198.619 75.8925 1 8 -5 -1 890.238 238.363 1 -8 5 1 784.314 150.183 1 -8 5 0-81.9640 59.2513 1 8 -5 0 39.4484 78.9107 1 -8 5 -1 547.579 138.413 1 8 -5 1 730.626 180.670 1 8 -5 2 89.0855 72.2907 1 -8 5 -2 47.0550 59.1423 1 8 -5 3 1287.41 235.136 1 -8 5 -3 1317.81 231.610 1 8 -5 4 2094.72 319.076 1 -8 5 -4 2118.86 297.961 1 8 -5 5 375.150 137.811 1 -8 5 -5 270.428 121.093 1 8 -5 6 1372.15 251.412 1 -8 5 -6 872.253 224.930 1 8 -5 7 659.537 178.086 1 -8 4 6 2560.58 227.011 1 -8 4 5 82.0382 50.9314 1 -8 4 4 3047.86 229.800 1 -8 4 3 1176.86 146.581 1 -8 4 2 68.7516 46.8287 1 8 -4 -2-165.322 133.672 1 8 -4 -1 68.1416 89.3026 1 -8 4 1 54.1898 43.9705 1 -8 4 0 283.786 89.4153 1 8 -4 0 248.043 104.088 1 -8 4 -1 5.27493 37.1765 1 8 -4 1 94.4149 66.1383 1 -8 4 -2-55.1576 54.4175 1 8 -4 2 120.609 76.4423 1 8 -4 3 3507.68 353.631 1 -8 4 -3 3301.34 329.293 1 8 -4 4 684.919 155.188 1 -8 4 -4 635.166 158.925 1 8 -4 5 251.797 99.8829 1 -8 4 -5 328.229 130.272 1 8 -4 6 574.505 151.103 1 -8 4 -6 650.988 194.490 1 8 -4 7 14.2246 46.1400 1 8 -4 8 45.0435 60.5598 1 -8 3 6 1768.55 166.398 1 -8 3 5-0.79754 20.3796 1 -8 3 4 21.0197 25.0736 1 -8 3 3 277.263 67.8333 1 8 -3 -2 1422.95 256.941 1 -8 3 2 1034.17 129.520 1 -8 3 1 1757.22 180.591 1 8 -3 -1 1813.21 266.145 1 -8 3 0 1312.27 170.566 1 8 -3 0 1409.73 195.784 1 -8 3 -1 378.136 96.4722 1 8 -3 1 397.990 110.243 1 8 -3 2 44.6303 46.1397 1 -8 3 -2 69.5976 51.9350 1 8 -3 3 245.703 84.0250 1 -8 3 -3 281.745 99.2464 1 8 -3 4 50.6006 47.9755 1 -8 3 -4 47.0060 58.5877 1 -8 3 -5 1690.75 276.950 1 8 -3 5 2207.88 263.220 1 8 -3 6 1999.54 266.038 1 8 -3 7 231.547 101.922 1 8 -3 8-158.888 88.5156 1 8 -3 9 109.949 78.3875 1 -8 2 7 583.843 80.6699 1 -8 2 6 169.358 42.1142 1 -8 2 5 4050.46 176.410 1 -8 2 4 83.0365 31.7852 1 -8 2 3 22.5057 23.2108 1 -8 2 2 255.517 61.6794 1 8 -2 -2 269.768 104.704 1 -8 2 1 824.837 111.116 1 8 -2 -1 1030.28 159.578 1 8 -2 0 6121.04 354.651 1 -8 2 0 5851.48 310.802 1 8 -2 1 60.4949 42.8703 1 -8 2 -1 105.935 54.0335 1 -8 2 -2 3668.77 303.690 1 8 -2 2 3638.88 268.419 1 -8 2 -3 1111.93 188.914 1 8 -2 3 1240.62 169.478 1 8 -2 4 271.575 89.2225 1 8 -2 5 1154.56 179.891 1 8 -2 6 468.167 120.681 1 8 -2 7 1367.76 211.604 1 8 -2 8 363.604 117.121 1 -8 1 7 16.9121 11.5656 1 -8 1 6 39.0995 13.3970 1 -8 1 5 1457.81 82.0534 1 -8 1 4 2459.78 124.461 1 -8 1 3 8139.00 259.279 1 8 -1 -2 4070.48 311.631 1 -8 1 2 3592.42 204.487 1 -8 1 1 1090.36 131.703 1 8 -1 -1 1212.14 140.751 1 8 -1 0 2392.67 191.422 1 8 -1 1 16.0871 25.1958 1 8 -1 2 1676.43 174.663 1 8 -1 3 638.177 113.522 1 8 -1 4 4236.16 303.435 1 8 -1 5-45.8779 42.0643 1 8 -1 6 138.040 65.9675 1 8 -1 7-57.4513 50.5787 1 8 0 -2 1743.10 169.828 1 8 0 -1 600.731 90.0816 1 8 0 0 976.462 102.318 1 8 0 1 233.771 57.7556 1 8 0 2 3717.03 235.293 1 8 0 3 34.5061 31.9923 1 8 0 4 2788.22 228.117 1 8 0 5 64.5825 41.2560 1 8 1 -2 569.727 69.5082 1 8 1 -1 850.119 75.9249 1 8 1 0 182.431 42.7769 1 8 1 1 1084.93 110.718 1 8 1 2 994.164 105.996 1 8 1 3 2410.80 171.445 1 8 2 -1 172.094 31.6098 1 8 2 0 26.8862 16.9457 1 8 5 -5-54.8430 21.4134 1 8 5 -4 258.842 43.9660 1 8 5 -3 1045.67 92.7221 1 8 6 -6 1019.10 103.926 1 8 6 -5 434.117 72.9849 1 8 6 -4 1000.93 109.638 1 8 6 -3-42.8013 32.2444 1 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126.397 1 9 -2 -1 465.680 119.405 1 -9 2 1 339.253 76.7218 1 9 -2 0 73.7755 50.2526 1 -9 2 0 25.6314 35.7990 1 9 -2 1 225.272 77.5387 1 -9 2 -1 267.054 87.2342 1 9 -2 2 3928.27 286.241 1 9 -2 3-40.6821 39.6525 1 9 -2 4 54.3305 47.3045 1 9 -2 5-3.88049 32.2198 1 9 -2 6 265.681 93.0028 1 9 -2 7 220.209 87.9655 1 9 -2 8 452.324 127.252 1 -9 1 5 142.928 40.5565 1 9 -1 -2 90.9583 65.9036 1 9 -1 -1 1068.09 145.829 1 9 -1 0 76.3503 46.8477 1 9 -1 1 2429.45 196.593 1 9 -1 2 512.475 98.5693 1 9 -1 3 3819.73 279.143 1 9 -1 4 472.480 102.388 1 9 -1 5 551.664 115.834 1 9 -1 6 631.276 128.591 1 9 -1 7-12.4553 33.4997 1 9 0 -2 5.31027 35.7125 1 9 0 -1 371.183 74.7154 1 9 0 0 234.727 55.4074 1 9 0 1 1757.19 157.692 1 9 0 2 7883.61 342.229 1 9 0 3 3973.44 257.361 1 9 0 4 22.7689 30.2578 1 9 0 5 223.234 71.4211 1 9 1 -2 22.4209 24.4736 1 9 1 -1 6469.73 231.187 1 9 1 0 427.459 67.3551 1 9 1 1 827.471 97.4469 1 9 1 2 99.2828 40.1964 1 9 1 3 2093.20 164.743 1 9 2 -1 159.022 33.0019 1 9 2 0 661.484 74.2381 1 9 2 1-7.70632 14.8421 1 9 3 -1 34.6385 14.0273 1 9 5 -4-2.95519 5.79250 1 9 5 -3 13.8648 12.7109 1 9 6 -5 48.6861 21.3692 1 9 6 -4 928.338 88.3211 1 9 6 -3 264.166 52.1605 1 9 7 -4 1088.66 118.561 1 9 7 -3 56.1808 34.5237 1 9 8 -3 190.969 57.8531 1 -10 8 4 52.0259 57.8662 1 -10 8 3 17.9163 50.3000 1 -10 8 2 95.8959 78.6052 1 10 -8 -1 267.768 264.311 1 -10 8 1 145.597 92.2015 1 -10 7 5-51.8942 51.9228 1 -10 7 4 19.6802 43.3220 1 -10 7 3-19.0984 46.3953 1 -10 7 2 321.428 114.316 1 10 -7 -1 450.853 263.850 1 -10 7 1 554.269 151.674 1 -10 7 0 373.028 134.197 1 10 -7 0 610.645 244.679 1 -10 7 -1-35.4310 64.9781 1 10 -7 1 153.221 150.730 1 -10 6 6 14.9887 34.5935 1 -10 6 5 36.3960 41.3806 1 -10 6 4 549.638 122.829 1 -10 6 3 238.125 88.8771 1 -10 6 2-57.7192 53.7102 1 10 -6 -1 14.0275 107.682 1 -10 6 1-11.2982 42.7405 1 -10 6 0 34.0602 54.8099 1 10 -6 0 264.375 166.954 1 -10 6 -1 155.412 94.4664 1 10 -6 1-0.69471 79.3073 1 -10 6 -2 605.123 169.673 1 10 -6 2 933.966 237.191 1 10 -6 3 356.455 151.360 1 -10 6 -3 225.862 114.341 1 -10 5 6 108.507 49.1907 1 -10 5 5 45.1641 38.4485 1 -10 5 4-22.1998 34.9857 1 -10 5 3 49.6308 43.2009 1 -10 5 2 23.9587 39.2131 1 10 -5 -2 55.3945 152.905 1 -10 5 1 34.4681 45.8765 1 10 -5 -1 183.584 136.694 1 -10 5 0 88.4542 66.2716 1 10 -5 0 210.658 135.939 1 -10 5 -1 589.545 146.551 1 10 -5 1 846.287 209.379 1 10 -5 2 52.3457 69.8277 1 -10 5 -2 69.4601 65.3498 1 10 -5 3 742.092 183.862 1 -10 5 -3 659.087 170.375 1 -10 5 -4 380.102 146.646 1 10 -5 4 651.083 186.542 1 10 -5 5 841.780 215.600 1 -10 4 6 3600.86 213.002 1 -10 4 5 47.0419 33.4122 1 -10 4 4-47.1991 34.5221 1 -10 4 3 248.097 70.6534 1 -10 4 2 55.1925 43.7183 1 10 -4 -2 52.9544 123.072 1 -10 4 1 48.2277 45.4471 1 10 -4 -1 93.8457 105.371 1 -10 4 0 1156.79 172.584 1 10 -4 0 1505.29 268.816 1 -10 4 -1 2762.98 278.412 1 10 -4 1 2825.44 330.248 1 10 -4 2 923.876 184.289 1 -10 4 -2 609.197 146.277 1 10 -4 3 56.8130 67.5630 1 -10 4 -3 161.125 91.3839 1 10 -4 4 214.720 100.034 1 -10 4 -4 160.629 101.352 1 10 -4 5 443.006 132.981 1 10 -4 6 278.096 108.804 1 -10 3 5 589.999 79.7917 1 -10 3 4 249.300 58.7739 1 -10 3 3 7.51064 24.7705 1 10 -3 -2-116.361 111.933 1 -10 3 2 7.83225 26.1842 1 -10 3 1-17.0128 31.2687 1 10 -3 -1 51.0962 80.4435 1 10 -3 0 43.8252 58.1279 1 -10 3 0-106.541 56.5009 1 10 -3 1 202.012 84.7765 1 -10 3 -1 185.563 78.3296 1 10 -3 2 762.495 164.365 1 -10 3 -2 667.409 151.662 1 10 -3 3 1467.30 209.526 1 10 -3 4-32.5545 43.8328 1 10 -3 5-33.4025 45.0649 1 10 -3 6-56.8604 53.8532 1 10 -3 7 263.144 103.102 1 -10 2 5-52.6868 25.8590 1 -10 2 4 82.9033 34.9178 1 -10 2 3 207.656 57.5239 1 10 -2 -2 1221.10 217.852 1 -10 2 2 791.706 117.500 1 10 -2 -1 99.9748 75.6685 1 -10 2 1-44.4357 43.3074 1 10 -2 0-1.15610 34.2580 1 10 -2 1 496.514 121.100 1 10 -2 2 818.549 138.215 1 10 -2 3 1291.93 172.793 1 10 -2 4 399.004 102.131 1 10 -2 5-0.39114 30.0261 1 10 -2 6-39.6436 45.9639 1 10 -2 7 308.256 101.602 1 10 -2 8 218.062 89.5876 1 10 -1 -2 33.0967 55.9820 1 10 -1 -1 1332.08 174.946 1 10 -1 0 119.828 59.6267 1 10 -1 1 175.622 60.6464 1 10 -1 2 165.007 59.2565 1 10 -1 3 171.577 63.8327 1 10 -1 4 208.302 71.6317 1 10 -1 5 540.673 112.065 1 10 -1 6 737.768 135.680 1 10 -1 7 16.3068 33.9379 1 10 0 -2 333.438 86.2164 1 10 0 -1 130.846 51.4087 1 10 0 0 77.7694 38.9895 1 10 0 1 275.551 64.8446 1 10 0 2 20.9503 28.2298 1 10 0 3 1206.32 142.233 1 10 0 4 52.1401 37.1814 1 10 0 5 187.768 63.9717 1 10 1 -2 52.9349 33.6319 1 10 1 -1 4489.45 230.120 1 10 1 0 146.959 42.5570 1 10 1 1 1417.11 129.389 1 10 1 2 464.410 79.1015 1 10 1 3-30.5406 28.0638 1 10 2 -1 4.44914 13.1574 1 10 2 0 499.730 66.2535 1 10 2 1 58.0634 28.4085 1 10 2 2 483.737 68.7638 1 10 3 -1 530.740 53.5497 1 10 3 0 2501.22 121.167 1 10 6 -3 2090.10 116.285 1 -11 8 4 468.103 139.922 1 -11 8 3 141.093 85.8862 1 -11 8 2 798.252 186.530 1 -11 7 4 108.722 69.0468 1 -11 7 3-134.949 75.4376 1 -11 7 2 25.5277 50.1688 1 -11 7 1 223.778 102.910 1 11 -7 -1 463.534 285.146 1 11 -7 0-179.353 161.954 1 -11 7 0 43.9170 65.1526 1 -11 6 4 9.45718 34.7461 1 -11 6 3 30.4383 43.9928 1 -11 6 2 416.489 115.788 1 -11 6 1-30.0773 50.7794 1 11 -6 -1 244.383 192.363 1 -11 6 0 61.8188 66.2388 1 11 -6 0 1927.94 398.028 1 -11 6 -1 177.673 94.8653 1 11 -6 1 404.787 191.972 1 11 -6 2 94.0045 102.109 1 -11 6 -2 217.943 107.151 1 -11 5 4 246.882 72.0077 1 -11 5 3 324.524 87.4109 1 -11 5 2 174.022 72.8799 1 -11 5 1 103.511 62.9497 1 11 -5 -1 439.494 195.608 1 11 -5 0 469.028 199.367 1 -11 5 0 480.024 123.704 1 11 -5 1-71.9437 90.4779 1 -11 5 -1 29.6499 48.9614 1 11 -5 2 145.697 99.5068 1 -11 5 -2 132.873 82.5076 1 11 -5 3 333.935 130.755 1 -11 5 -3 255.013 118.119 1 11 -5 4 432.308 149.641 1 -11 4 3 22.1242 32.1904 1 -11 4 2 189.545 65.7800 1 11 -4 -2 478.989 228.125 1 11 -4 -1 472.410 184.745 1 -11 4 1 267.268 80.8769 1 -11 4 0 858.816 149.003 1 11 -4 0 1337.27 275.605 1 11 -4 1-63.4286 71.5574 1 -11 4 -1-151.671 77.0838 1 11 -4 2 22.5032 52.1661 1 -11 4 -2 63.3656 63.6422 1 -11 4 -3 142.133 93.1694 1 11 -4 3 38.0829 59.9138 1 11 -4 4 102.612 79.7018 1 11 -4 5 141.664 84.0782 1 -11 3 3 2240.55 179.835 1 -11 3 2 674.992 111.586 1 11 -3 -2 879.990 241.401 1 -11 3 1 922.233 142.469 1 11 -3 -1 1562.53 293.060 1 11 -3 0-19.5408 56.0064 1 -11 3 0-10.6829 37.9967 1 11 -3 1-0.04498 39.6263 1 -11 3 -1 60.7577 58.8358 1 11 -3 2 192.783 90.5440 1 11 -3 3-28.1920 47.8619 1 11 -3 4-39.9498 47.6602 1 11 -3 5 80.3900 58.0801 1 11 -3 6 38.2757 47.1601 1 11 -2 -2 542.653 164.011 1 11 -2 -1 12.6796 63.1054 1 11 -2 0 208.783 86.4542 1 11 -2 1 152.501 74.3229 1 11 -2 2 53.7281 48.9191 1 11 -2 3-75.8481 50.4164 1 11 -2 4 855.259 145.254 1 11 -2 5 306.605 92.6695 1 11 -2 6 130.843 67.3887 1 11 -2 7-93.2212 61.7438 1 11 -1 -2 344191. 3062.78 1 11 -1 -1-72.7180 60.7316 1 11 -1 0 12.4260 35.6312 1 11 -1 1 3357.09 266.087 1 11 -1 2-32.1065 34.6066 1 11 -1 3 51.8160 39.7636 1 11 -1 4 66.4297 45.4265 1 11 -1 5 463.397 105.392 1 11 -1 6 0.86500 25.3548 1 11 -1 7 108.597 57.5766 1 11 0 -2 2315.30 207.032 1 11 0 -1 9.97973 35.2215 1 11 0 0 2658.55 219.707 1 11 0 1 20.4655 27.7654 1 11 0 2-20.3419 28.5594 1 11 0 3 45.9927 35.4794 1 11 0 4 123.167 51.4531 1 11 0 5 315.043 79.6332 1 11 1 -2 919.201 100.664 1 11 1 -1 50.4074 33.7146 1 11 1 0 0.86922 19.4008 1 11 1 1 1717.56 149.520 1 11 1 2-10.9922 21.6019 1 11 1 3 353.945 72.6355 1 11 1 4 40.0398 30.8434 1 11 2 -1 56.4012 27.0282 1 11 2 0 1388.30 116.059 1 11 2 1 106.647 36.4786 1 11 2 2 433.686 71.1737 1 11 3 -1 12.5085 13.6745 1 11 3 0 372.460 53.7454 1 11 4 -1 146.652 27.8843 1 -12 7 1 140.632 86.9046 1 12 -7 -1 241.202 249.582 1 -12 6 1 467.125 125.386 1 12 -6 -1 988.601 350.858 1 12 -6 0-92.6862 128.953 1 -12 6 0 43.8008 54.3570 1 12 -6 1-166.478 148.438 1 -12 6 -1 225.555 101.004 1 12 -5 -1-214.161 165.175 1 -12 5 1 16.2258 36.5234 1 12 -5 0 30.2476 102.273 1 -12 5 0 81.7440 58.8960 1 12 -5 1 124.633 117.074 1 -12 5 -1-37.7464 53.9170 1 12 -5 2 516.381 171.509 1 -12 5 -2 245.072 109.227 1 12 -5 3 646.512 182.226 1 12 -4 -1-103.801 113.944 1 -12 4 1 32.8053 41.0588 1 -12 4 0 78.1858 57.8328 1 12 -4 0-218.180 136.138 1 12 -4 1 49.5263 72.9029 1 -12 4 -1-95.7147 69.5926 1 12 -4 2 277.499 114.796 1 12 -4 3 188.563 95.1619 1 12 -4 4 200.191 105.356 1 12 -3 -2 480.558 198.657 1 12 -3 -1 270.150 139.310 1 12 -3 0 1067.63 227.178 1 12 -3 1 193.872 94.4427 1 12 -3 2 266.166 100.736 1 12 -3 3 382.096 125.780 1 12 -3 4 724.410 157.033 1 12 -3 5 572.740 135.617 1 12 -2 -2 197.639 119.445 1 12 -2 -1 155.835 106.583 1 12 -2 0-69.3851 65.3945 1 12 -2 1 115.218 66.8266 1 12 -2 2 153.102 78.0133 1 12 -2 3 132.723 65.0018 1 12 -2 4 183.514 71.8428 1 12 -2 5-47.7917 44.0355 1 12 -2 6-28.5332 38.9319 1 12 -1 -2-36.6562 64.4916 1 12 -1 -1 413.034 127.802 1 12 -1 0 99.2300 60.2841 1 12 -1 1-104.110 63.2939 1 12 -1 2 77.3179 47.8827 1 12 -1 3-25.3546 33.2363 1 12 -1 4 176.064 64.6724 1 12 -1 5 94.3181 52.0198 1 12 -1 6 91.2578 52.6863 1 12 0 -1 1347.51 172.484 1 12 0 0 31.0442 40.0699 1 12 0 1 164.088 58.0758 1 12 0 2-21.2354 28.7336 1 12 0 3 184.483 61.0136 1 12 0 4 852.197 126.043 1 12 0 5 321.457 78.9029 1 12 1 -1 113.206 48.7923 1 12 1 0 65.4880 39.2539 1 12 1 1 41.1990 30.4180 1 12 1 2 606.479 96.0689 1 12 1 3-45.7275 31.3894 1 12 1 4 14.3899 23.6154 1 12 2 -1 120.012 39.2757 1 12 2 0 243.133 52.1973 1 12 2 1 114.048 39.9945 1 12 2 2-28.5444 24.6051 1 12 3 0 195.594 42.6833 1 12 3 1 188.488 43.4190 1 12 4 0 275.599 45.0640 1 13 -6 -1 1739.48 483.023 1 13 -6 0 410.378 210.895 1 13 -5 -1 569.170 253.602 1 13 -5 0 282.916 170.770 1 13 -5 1-82.8032 111.849 1 -13 5 -2 418.535 141.848 1 13 -5 2 559.633 188.621 1 13 -4 0 762.534 240.348 1 13 -4 1 91.3394 95.7170 1 13 -4 2 49.2672 69.9202 1 13 -4 3 88.9640 74.4288 1 13 -3 0 187.500 121.164 1 13 -3 1 35.3928 63.2114 1 13 -3 2-13.2858 47.0344 1 13 -3 3 90.7926 71.2546 1 13 -3 4 565.983 148.553 1 13 -2 0 42.3752 66.7546 1 13 -2 1 51.1173 56.5417 1 13 -2 2 14.2142 44.2632 1 13 -2 3 308.401 101.395 1 13 -2 4 119.058 62.2181 1 13 -2 5 48.8676 43.8402 1 13 -1 0 310.231 101.099 1 13 -1 1 124.406 65.6687 1 13 -1 2-8.96126 35.4427 1 13 -1 3 211.160 71.8591 1 13 -1 4 0.76893 25.4458 1 13 -1 5 156.217 62.2546 1 13 -1 6 349.170 92.0657 1 13 0 1 85.6241 53.2663 1 13 0 2 451.327 92.1147 1 13 0 3 246.436 68.4457 1 13 0 4 513.839 99.7557 1 13 0 5-13.9864 27.8768 1 13 1 1 100.328 44.4687 1 13 1 2 36.2919 30.6161 1 13 1 3-5.60911 22.8424 1 13 1 4 53.9597 34.2820 1 13 2 2 360.844 69.4153 1 14 -3 3-13.9153 46.0304 1 14 -2 3 68.3536 62.6893 1 14 -2 4 81.5067 58.9207 1 14 -2 5 657.961 132.442 1 14 -1 3 211.307 77.4444 1 14 -1 4-25.5077 34.6633 1 14 -1 5 149.821 60.8896 1 14 0 4 29.6654 31.8443 1 14 0 5 36.7012 34.1857 1 14 1 4 331.325 76.2734 1 0 0 0 0.00 0.00 0 TITL Coes_C1_P2_s0 in P-1 REM P-1 (#2 in standard setting) CELL 0.28965 6.517466 6.875424 8.494309 69.6119 83.2886 81.9903 ZERR 16.00 0.000805 0.001151 0.001483 0.0157 0.0124 0.0122 LATT 1 SFAC O Si UNIT 32.00 16.00 TREF HKLF 4 END ; _shelx_hkl_checksum 33020 # start Validation Reply Form _vrf_ATOM007_Coesite-IV_49.31GPa ; PROBLEM: _atom_site_aniso_label is missing RESPONSE: Due to incompleteness of the dataset thermal parameters were refined in isotropic approximation. ; _vrf_PLAT029_Coesite-IV_49.31GPa ; PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.366 Why? RESPONSE: The dataset was incomplete since the data were collected in a diamond anvil cell metallic body of which shadows more than 60% of the reflections. ; _vrf_PLAT911_Coesite-IV_49.31GPa ; PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 795 Report RESPONSE: Certain part of the reflections is missing due to geometry of the experiment. The metallic body of the diamond anvil cell absorbs more than 60% of the reflections. ; # end Validation Reply Form