data_Coesite-IV_44.18GPa _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^)+(0.0584P)^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 2014 _refine_ls_number_parameters 137 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1399 _refine_ls_wR_factor_gt 0.1277 _refine_ls_goodness_of_fit_ref 1.167 _refine_ls_restrained_S_all 1.167 _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 0.34502(13) 0.6487(2) 0.4581(2) 0.0085(9) Uani 1 1 d . . . . . O1 O 0.3339(4) 0.8483(6) 0.5264(6) 0.0092(4) Uiso 1 1 d . . . . . Si2 Si 0.19452(14) 0.5156(2) 0.9955(2) 0.0091(8) Uani 1 1 d . . . . . O2 O 0.4673(3) 0.7872(5) 0.2598(5) 0.0064(3) Uiso 1 1 d . . . . . Si3 Si 0.09874(14) 0.3143(2) 0.6504(2) 0.0093(8) Uani 1 1 d . . . . . O3 O 0.1507(3) 0.6814(6) 0.3255(5) 0.0064(3) Uiso 1 1 d . . . . . Si4 Si 0.49713(14) 0.3179(2) 0.2743(2) 0.0107(9) Uani 1 1 d . . . . . O4 O 0.1810(4) 0.5259(6) 0.6175(5) 0.0082(4) Uiso 1 1 d . . . . . Si5 Si 0.34835(13) 0.1267(2) 0.91817(19) 0.0071(8) Uani 1 1 d . . . . . O5 O 0.4556(4) 0.4311(6) 0.4144(5) 0.0075(3) Uiso 1 1 d . . . . . Si6 Si 0.19587(14) 0.0639(2) 0.4449(2) 0.0084(8) Uani 1 1 d . . . . . O6 O 0.0932(3) 0.7422(6) 0.0436(5) 0.0070(3) Uiso 1 1 d . . . . . Si7 Si 0.04054(14) 0.8622(2) 0.83772(19) 0.0082(8) Uani 1 1 d . . . . . O7 O 0.3731(3) 0.5161(6) 0.1294(5) 0.0077(3) Uiso 1 1 d . . . . . Si8 Si 0.28605(13) 0.7703(2) 0.13940(19) 0.0072(8) Uani 1 1 d . . . . . O8 O 0.0352(3) 0.3743(6) 0.1397(5) 0.0066(3) Uiso 1 1 d . . . . . O9 O 0.1840(3) 0.0257(5) 0.1007(5) 0.0060(3) Uiso 1 1 d . . . . . O10 O 0.3656(4) 0.1420(6) 0.2882(5) 0.0084(4) Uiso 1 1 d . . . . . O11 O 0.1559(4) 0.2709(6) 0.4825(5) 0.0097(4) Uiso 1 1 d . . . . . O12 O 0.1769(3) 0.0947(5) 0.7949(5) 0.0064(3) Uiso 1 1 d . . . . . O13 O 0.2766(3) 0.3608(6) 0.8989(5) 0.0075(3) Uiso 1 1 d . . . . . O14 O 0.2852(3) 0.7178(5) 0.8214(5) 0.0071(3) Uiso 1 1 d . . . . . O15 O 0.0030(3) 0.9632(6) 0.6383(5) 0.0069(3) Uiso 1 1 d . . . . . O16 O 0.4459(3) 0.8719(5) 0.9687(5) 0.0063(3) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0060(3) 0.0074(8) 0.0095(10) 0.0004(9) -0.0001(4) -0.0005(4) Si2 0.0058(3) 0.0074(7) 0.0107(9) 0.0005(9) 0.0015(4) -0.0005(4) Si3 0.0055(3) 0.0072(7) 0.0113(9) 0.0017(9) -0.0001(4) -0.0007(4) Si4 0.0057(3) 0.0094(8) 0.0126(10) 0.0011(10) 0.0015(4) -0.0007(4) Si5 0.0052(3) 0.0058(7) 0.0087(9) -0.0005(9) -0.0003(4) -0.0004(4) Si6 0.0068(3) 0.0076(8) 0.0095(10) -0.0012(9) -0.0007(4) -0.0009(4) Si7 0.0058(3) 0.0074(7) 0.0088(9) 0.0004(9) -0.0005(4) -0.0007(4) Si8 0.0054(3) 0.0062(7) 0.0083(9) -0.0003(9) 0.0003(4) -0.0012(4) _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 1.664(7) . ? Si1 O4 1.682(2) . ? Si1 O5 1.710(4) 2_666 ? Si1 O5 1.715(5) . ? Si1 O3 1.746(5) . ? Si1 O2 1.784(3) . ? Si1 Si8 2.615(2) . ? Si1 Si1 2.6491(18) 2_666 ? Si1 Si4 2.713(3) 2_666 ? O1 Si6 1.604(3) 1_565 ? O1 Si4 2.044(4) 2_666 ? Si2 O13 1.568(6) . ? Si2 O8 1.643(2) 1_556 ? Si2 O7 1.735(5) 1_556 ? Si2 O14 1.756(2) . ? Si2 O6 1.774(5) 1_556 ? Si2 O8 1.915(3) 2_566 ? Si2 Si7 2.4422(13) . ? Si2 Si2 2.580(2) 2_567 ? Si2 Si8 2.635(3) 1_556 ? O2 Si8 1.704(5) . ? O2 Si5 1.804(3) 2_666 ? Si3 O4 1.550(5) . ? Si3 O11 1.557(6) . ? Si3 O3 1.621(2) 2_566 ? Si3 O12 1.647(2) . ? Si3 Si5 2.7993(19) . ? Si3 Si6 2.831(3) . ? O3 Si3 1.621(2) 2_566 ? O3 Si8 1.680(3) . ? Si4 O10 1.550(5) . ? Si4 O14 1.589(3) 2_666 ? Si4 O5 1.622(6) . ? Si4 O7 1.679(2) . ? Si4 O1 2.045(4) 2_666 ? Si4 Si1 2.713(3) 2_666 ? Si4 Si6 2.7557(15) . ? Si5 O13 1.574(5) . ? Si5 O16 1.707(4) 1_545 ? Si5 O12 1.715(5) . ? Si5 O16 1.755(5) 2_667 ? Si5 O9 1.767(3) 1_556 ? Si5 O2 1.804(3) 2_666 ? Si5 Si8 2.5387(16) 2_666 ? Si5 Si8 2.5779(13) 1_546 ? Si5 Si5 2.6393(17) 2_657 ? O5 Si1 1.710(4) 2_666 ? Si6 O11 1.552(6) . ? Si6 O1 1.604(3) 1_545 ? Si6 O10 1.620(3) . ? Si6 O15 1.621(5) 2_566 ? Si6 O15 1.937(3) 1_545 ? Si6 Si6 2.781(2) 2_556 ? O6 Si8 1.655(5) . ? O6 Si7 1.718(4) 1_554 ? O6 Si2 1.774(5) 1_554 ? Si7 O15 1.635(4) . ? Si7 O9 1.679(3) 2_566 ? Si7 O8 1.713(5) 2_566 ? Si7 O6 1.718(4) 1_556 ? Si7 O14 1.784(3) . ? Si7 O12 1.850(5) 1_565 ? O7 Si2 1.735(5) 1_554 ? O7 Si8 1.796(5) . ? Si8 O16 1.685(2) 1_554 ? Si8 O9 1.727(4) 1_565 ? Si8 Si5 2.5387(16) 2_666 ? Si8 Si5 2.5779(13) 1_564 ? Si8 Si2 2.635(3) 1_554 ? O8 Si2 1.643(2) 1_554 ? O8 Si7 1.713(5) 2_566 ? O8 Si2 1.915(3) 2_566 ? O9 Si7 1.679(3) 2_566 ? O9 Si8 1.727(4) 1_545 ? O9 Si5 1.768(3) 1_554 ? O12 Si7 1.850(5) 1_545 ? O14 Si4 1.589(3) 2_666 ? O15 Si6 1.621(5) 2_566 ? O15 Si6 1.937(3) 1_565 ? O16 Si8 1.685(2) 1_556 ? O16 Si5 1.707(4) 1_565 ? O16 Si5 1.755(5) 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 92.0(2) . . ? O1 Si1 O5 79.2(2) . 2_666 ? O4 Si1 O5 90.75(16) . 2_666 ? O1 Si1 O5 156.4(2) . . ? O4 Si1 O5 96.16(19) . . ? O5 Si1 O5 78.7(3) 2_666 . ? O1 Si1 O3 111.94(19) . . ? O4 Si1 O3 87.39(17) . . ? O5 Si1 O3 168.8(3) 2_666 . ? O5 Si1 O3 90.5(2) . . ? O1 Si1 O2 92.5(2) . . ? O4 Si1 O2 166.1(2) . . ? O5 Si1 O2 102.94(14) 2_666 . ? O5 Si1 O2 84.69(18) . . ? O3 Si1 O2 78.77(16) . . ? O1 Si1 Si8 111.99(12) . . ? O4 Si1 Si8 126.10(19) . . ? O5 Si1 Si8 139.32(12) 2_666 . ? O5 Si1 Si8 80.56(15) . . ? O3 Si1 Si8 39.33(9) . . ? O2 Si1 Si8 40.31(16) . . ? O1 Si1 Si1 118.17(19) . 2_666 ? O4 Si1 Si1 94.47(9) . 2_666 ? O5 Si1 Si1 39.39(18) 2_666 2_666 ? O5 Si1 Si1 39.28(15) . 2_666 ? O3 Si1 Si1 129.7(2) . 2_666 ? O2 Si1 Si1 94.86(9) . 2_666 ? Si8 Si1 Si1 112.55(12) . 2_666 ? O1 Si1 Si4 48.78(14) . 2_666 ? O4 Si1 Si4 77.9(2) . 2_666 ? O5 Si1 Si4 34.43(18) 2_666 2_666 ? O5 Si1 Si4 111.64(15) . 2_666 ? O3 Si1 Si4 154.39(16) . 2_666 ? O2 Si1 Si4 114.67(19) . 2_666 ? Si8 Si1 Si4 152.99(7) . 2_666 ? Si1 Si1 Si4 72.91(9) 2_666 2_666 ? Si6 O1 Si1 122.4(4) 1_565 . ? Si6 O1 Si4 143.6(4) 1_565 2_666 ? Si1 O1 Si4 93.48(15) . 2_666 ? O13 Si2 O8 100.0(2) . 1_556 ? O13 Si2 O7 110.7(2) . 1_556 ? O8 Si2 O7 96.79(19) 1_556 1_556 ? O13 Si2 O14 88.6(2) . . ? O8 Si2 O14 160.48(11) 1_556 . ? O7 Si2 O14 96.49(19) 1_556 . ? O13 Si2 O6 163.04(15) . 1_556 ? O8 Si2 O6 91.6(2) 1_556 1_556 ? O7 Si2 O6 79.8(2) 1_556 1_556 ? O14 Si2 O6 76.73(19) . 1_556 ? O13 Si2 O8 91.9(2) . 2_566 ? O8 Si2 O8 87.35(13) 1_556 2_566 ? O7 Si2 O8 155.8(2) 1_556 2_566 ? O14 Si2 O8 74.78(13) . 2_566 ? O6 Si2 O8 76.2(2) 1_556 2_566 ? O13 Si2 Si7 118.55(14) . . ? O8 Si2 Si7 114.22(9) 1_556 . ? O7 Si2 Si7 113.70(16) 1_556 . ? O14 Si2 Si7 46.85(9) . . ? O6 Si2 Si7 44.68(13) 1_556 . ? O8 Si2 Si7 44.27(15) 2_566 . ? O13 Si2 Si2 97.77(19) . 2_567 ? O8 Si2 Si2 47.86(11) 1_556 2_567 ? O7 Si2 Si2 138.78(15) 1_556 2_567 ? O14 Si2 Si2 113.90(11) . 2_567 ? O6 Si2 Si2 80.85(13) 1_556 2_567 ? O8 Si2 Si2 39.49(7) 2_566 2_567 ? Si7 Si2 Si2 74.32(5) . 2_567 ? O13 Si2 Si8 147.14(14) . 1_556 ? O8 Si2 Si8 102.0(2) 1_556 1_556 ? O7 Si2 Si8 42.61(15) 1_556 1_556 ? O14 Si2 Si8 78.6(2) . 1_556 ? O6 Si2 Si8 38.14(14) 1_556 1_556 ? O8 Si2 Si8 113.17(18) 2_566 1_556 ? Si7 Si2 Si8 73.33(8) . 1_556 ? Si2 Si2 Si8 115.09(11) 2_567 1_556 ? Si8 O2 Si1 97.08(16) . . ? Si8 O2 Si5 92.7(2) . 2_666 ? Si1 O2 Si5 163.73(13) . 2_666 ? O4 Si3 O11 104.0(2) . . ? O4 Si3 O3 114.91(19) . 2_566 ? O11 Si3 O3 103.5(3) . 2_566 ? O4 Si3 O12 124.7(3) . . ? O11 Si3 O12 104.2(2) . . ? O3 Si3 O12 103.16(12) 2_566 . ? O4 Si3 Si5 90.38(16) . . ? O11 Si3 Si5 120.13(10) . . ? O3 Si3 Si5 122.29(13) 2_566 . ? O12 Si3 Si5 34.41(19) . . ? O4 Si3 Si6 125.53(17) . . ? O11 Si3 Si6 24.39(13) . . ? O3 Si3 Si6 100.5(2) 2_566 . ? O12 Si3 Si6 81.5(2) . . ? Si5 Si3 Si6 104.67(6) . . ? Si3 O3 Si8 124.2(2) 2_566 . ? Si3 O3 Si1 134.9(3) 2_566 . ? Si8 O3 Si1 99.47(14) . . ? O10 Si4 O14 109.0(3) . 2_666 ? O10 Si4 O5 119.1(2) . . ? O14 Si4 O5 125.2(3) 2_666 . ? O10 Si4 O7 99.6(2) . . ? O14 Si4 O7 103.01(13) 2_666 . ? O5 Si4 O7 93.7(2) . . ? O10 Si4 O1 96.17(18) . 2_666 ? O14 Si4 O1 79.90(15) 2_666 2_666 ? O5 Si4 O1 70.8(2) . 2_666 ? O7 Si4 O1 161.9(3) . 2_666 ? O10 Si4 Si1 122.98(16) . 2_666 ? O14 Si4 Si1 95.4(2) 2_666 2_666 ? O5 Si4 Si1 36.60(10) . 2_666 ? O7 Si4 Si1 124.4(2) . 2_666 ? O1 Si4 Si1 37.74(18) 2_666 2_666 ? O10 Si4 Si6 30.35(18) . . ? O14 Si4 Si6 133.96(19) 2_666 . ? O5 Si4 Si6 88.82(12) . . ? O7 Si4 Si6 104.66(11) . . ? O1 Si4 Si6 84.78(9) 2_666 . ? Si1 Si4 Si6 98.33(7) 2_666 . ? Si3 O4 Si1 127.4(4) . . ? O13 Si5 O16 170.1(3) . 1_545 ? O13 Si5 O12 98.4(2) . . ? O16 Si5 O12 91.1(2) 1_545 . ? O13 Si5 O16 90.2(2) . 2_667 ? O16 Si5 O16 80.7(3) 1_545 2_667 ? O12 Si5 O16 169.8(2) . 2_667 ? O13 Si5 O9 94.62(19) . 1_556 ? O16 Si5 O9 82.04(15) 1_545 1_556 ? O12 Si5 O9 91.35(18) . 1_556 ? O16 Si5 O9 93.50(18) 2_667 1_556 ? O13 Si5 O2 89.01(17) . 2_666 ? O16 Si5 O2 93.85(16) 1_545 2_666 ? O12 Si5 O2 91.27(19) . 2_666 ? O16 Si5 O2 83.29(18) 2_667 2_666 ? O9 Si5 O2 175.18(10) 1_556 2_666 ? O13 Si5 Si8 86.26(12) . 2_666 ? O16 Si5 Si8 89.49(11) 1_545 2_666 ? O12 Si5 Si8 133.26(12) . 2_666 ? O16 Si5 Si8 41.38(9) 2_667 2_666 ? O9 Si5 Si8 134.87(18) 1_556 2_666 ? O2 Si5 Si8 42.12(16) 2_666 2_666 ? O13 Si5 Si8 135.98(14) . 1_546 ? O16 Si5 Si8 40.22(9) 1_545 1_546 ? O12 Si5 Si8 90.45(11) . 1_546 ? O16 Si5 Si8 87.17(9) 2_667 1_546 ? O9 Si5 Si8 41.86(13) 1_556 1_546 ? O2 Si5 Si8 134.06(13) 2_666 1_546 ? Si8 Si5 Si8 117.90(4) 2_666 1_546 ? O13 Si5 Si5 129.8(2) . 2_657 ? O16 Si5 Si5 41.02(17) 1_545 2_657 ? O12 Si5 Si5 131.83(19) . 2_657 ? O16 Si5 Si5 39.64(14) 2_667 2_657 ? O9 Si5 Si5 87.20(8) 1_556 2_657 ? O2 Si5 Si5 88.04(8) 2_666 2_657 ? Si8 Si5 Si5 59.68(5) 2_666 2_657 ? Si8 Si5 Si5 58.22(4) 1_546 2_657 ? O13 Si5 Si3 68.95(19) . . ? O16 Si5 Si3 121.0(2) 1_545 . ? O12 Si5 Si3 32.88(10) . . ? O16 Si5 Si3 151.09(10) 2_667 . ? O9 Si5 Si3 107.53(11) 1_556 . ? O2 Si5 Si3 76.74(11) 2_666 . ? Si8 Si5 Si3 114.65(5) 2_666 . ? Si8 Si5 Si3 121.73(8) 1_546 . ? Si5 Si5 Si3 156.20(14) 2_657 . ? Si4 O5 Si1 108.97(18) . 2_666 ? Si4 O5 Si1 145.49(18) . . ? Si1 O5 Si1 101.3(3) 2_666 . ? O11 Si6 O1 133.4(3) . 1_545 ? O11 Si6 O10 96.1(2) . . ? O1 Si6 O10 92.61(14) 1_545 . ? O11 Si6 O15 108.8(2) . 2_566 ? O1 Si6 O15 113.0(3) 1_545 2_566 ? O10 Si6 O15 104.5(2) . 2_566 ? O11 Si6 O15 84.55(19) . 1_545 ? O1 Si6 O15 85.12(13) 1_545 1_545 ? O10 Si6 O15 177.41(13) . 1_545 ? O15 Si6 O15 77.5(2) 2_566 1_545 ? O11 Si6 Si4 70.27(11) . . ? O1 Si6 Si4 100.90(11) 1_545 . ? O10 Si6 Si4 28.9(2) . . ? O15 Si6 Si4 124.36(11) 2_566 . ? O15 Si6 Si4 150.5(2) 1_545 . ? O11 Si6 Si6 97.00(13) . 2_556 ? O1 Si6 Si6 99.68(12) 1_545 2_556 ? O10 Si6 Si6 147.4(2) . 2_556 ? O15 Si6 Si6 42.85(11) 2_566 2_556 ? O15 Si6 Si6 34.68(15) 1_545 2_556 ? Si4 Si6 Si6 159.27(5) . 2_556 ? O11 Si6 Si3 24.49(13) . . ? O1 Si6 Si3 115.1(3) 1_545 . ? O10 Si6 Si3 116.4(2) . . ? O15 Si6 Si3 113.18(18) 2_566 . ? O15 Si6 Si3 63.64(18) 1_545 . ? Si4 Si6 Si3 88.06(8) . . ? Si6 Si6 Si3 85.42(9) 2_556 . ? Si8 O6 Si7 128.37(16) . 1_554 ? Si8 O6 Si2 100.40(13) . 1_554 ? Si7 O6 Si2 88.7(3) 1_554 1_554 ? O15 Si7 O9 94.36(16) . 2_566 ? O15 Si7 O8 94.6(3) . 2_566 ? O9 Si7 O8 99.21(18) 2_566 2_566 ? O15 Si7 O6 175.7(2) . 1_556 ? O9 Si7 O6 89.69(18) 2_566 1_556 ? O8 Si7 O6 83.3(2) 2_566 1_556 ? O15 Si7 O14 98.48(18) . . ? O9 Si7 O14 167.2(2) 2_566 . ? O8 Si7 O14 79.36(18) 2_566 . ? O6 Si7 O14 77.47(16) 1_556 . ? O15 Si7 O12 83.6(2) . 1_565 ? O9 Si7 O12 93.4(2) 2_566 1_565 ? O8 Si7 O12 167.36(16) 2_566 1_565 ? O6 Si7 O12 97.7(2) 1_556 1_565 ? O14 Si7 O12 88.52(17) . 1_565 ? O15 Si7 Si2 129.3(2) . . ? O9 Si7 Si2 123.71(8) 2_566 . ? O8 Si7 Si2 51.31(11) 2_566 . ? O6 Si7 Si2 46.58(17) 1_556 . ? O14 Si7 Si2 45.92(7) . . ? O12 Si7 Si2 121.22(10) 1_565 . ? Si4 O7 Si2 130.3(3) . 1_554 ? Si4 O7 Si8 126.9(4) . . ? Si2 O7 Si8 96.56(12) 1_554 . ? O6 Si8 O3 90.29(19) . . ? O6 Si8 O16 98.3(2) . 1_554 ? O3 Si8 O16 171.1(3) . 1_554 ? O6 Si8 O2 173.16(14) . . ? O3 Si8 O2 82.88(19) . . ? O16 Si8 O2 88.51(19) 1_554 . ? O6 Si8 O9 87.6(2) . 1_565 ? O3 Si8 O9 94.39(19) . 1_565 ? O16 Si8 O9 83.88(16) 1_554 1_565 ? O2 Si8 O9 93.1(2) . 1_565 ? O6 Si8 O7 81.3(2) . . ? O3 Si8 O7 94.40(18) . . ? O16 Si8 O7 89.04(19) 1_554 . ? O2 Si8 O7 98.86(19) . . ? O9 Si8 O7 165.9(2) 1_565 . ? O6 Si8 Si5 141.60(14) . 2_666 ? O3 Si8 Si5 128.02(19) . 2_666 ? O16 Si8 Si5 43.53(16) 1_554 2_666 ? O2 Si8 Si5 45.21(10) . 2_666 ? O9 Si8 Si5 91.35(12) 1_565 2_666 ? O7 Si8 Si5 91.87(10) . 2_666 ? O6 Si8 Si5 92.96(10) . 1_564 ? O3 Si8 Si5 137.04(17) . 1_564 ? O16 Si8 Si5 40.84(13) 1_554 1_564 ? O2 Si8 Si5 92.23(11) . 1_564 ? O9 Si8 Si5 43.07(9) 1_565 1_564 ? O7 Si8 Si5 128.44(12) . 1_564 ? Si5 Si8 Si5 62.10(4) 2_666 1_564 ? O6 Si8 Si1 130.61(10) . . ? O3 Si8 Si1 41.20(14) . . ? O16 Si8 Si1 130.62(17) 1_554 . ? O2 Si8 Si1 42.61(8) . . ? O9 Si8 Si1 101.91(19) 1_565 . ? O7 Si8 Si1 91.93(14) . . ? Si5 Si8 Si1 87.11(7) 2_666 . ? Si5 Si8 Si1 126.75(11) 1_564 . ? O6 Si8 Si2 41.47(16) . 1_554 ? O3 Si8 Si2 100.0(2) . 1_554 ? O16 Si8 Si2 88.0(2) 1_554 1_554 ? O2 Si8 Si2 139.58(15) . 1_554 ? O9 Si8 Si2 126.44(18) 1_565 1_554 ? O7 Si8 Si2 40.84(15) . 1_554 ? Si5 Si8 Si2 117.22(8) 2_666 1_554 ? Si5 Si8 Si2 110.46(8) 1_564 1_554 ? Si1 Si8 Si2 122.41(6) . 1_554 ? Si2 O8 Si7 129.6(3) 1_554 2_566 ? Si2 O8 Si2 92.65(13) 1_554 2_566 ? Si7 O8 Si2 84.4(2) 2_566 2_566 ? Si7 O9 Si8 133.30(15) 2_566 1_545 ? Si7 O9 Si5 128.34(13) 2_566 1_554 ? Si8 O9 Si5 95.07(19) 1_545 1_554 ? Si4 O10 Si6 120.8(4) . . ? Si6 O11 Si3 131.12(16) . . ? Si3 O12 Si5 112.7(3) . . ? Si3 O12 Si7 119.6(2) . 1_545 ? Si5 O12 Si7 126.35(13) . 1_545 ? Si2 O13 Si5 144.9(2) . . ? Si4 O14 Si2 119.95(16) 2_666 . ? Si4 O14 Si7 152.22(14) 2_666 . ? Si2 O14 Si7 87.24(11) . . ? Si6 O15 Si7 124.72(15) 2_566 . ? Si6 O15 Si6 102.5(2) 2_566 1_565 ? Si7 O15 Si6 130.59(19) . 1_565 ? Si8 O16 Si5 98.9(2) 1_556 1_565 ? Si8 O16 Si5 95.1(2) 1_556 2_667 ? Si5 O16 Si5 99.3(3) 1_565 2_667 ? _refine_diff_density_max 0.800 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.160 _shelx_res_file ; C:\XCALIB~1\HA3C17~1\Coesite\P1_s1\struct\tmp\sol2\test.res created by SHELXL-2014/7 TITL Coes_C1_P1_s1 in P-1 CELL 0.28965 6.5586 6.9029 8.5429 69.599 83.035 81.933 ZERR 16.0000 0.0004 0.0007 0.0008 0.009 0.006 0.006 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 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.02 0.02 0.005 EQIV $1 1-X,1-Y,1-Z EQIV $2 -X,1-Y,2-Z EQIV $3 -X,1-Y,1-Z EQIV $4 X,Y-1,Z OMIT -6 -3 9 OMIT -5 2 3 OMIT 6 1 1 OMIT -11 1 2 OMIT -2 -8 2 OMIT 5 -6 6 OMIT -7 -6 5 OMIT 5 -4 7 OMIT 0 -2 10 OMIT 7 -6 6 OMIT 4 -7 3 OMIT 5 -1 4 OMIT -1 -5 6 OMIT -8 -9 5 OMIT -2 -3 4 OMIT 7 -1 7 OMIT 12 -3 4 OMIT 6 1 0 OMIT 9 -8 1 L.S. 10 ACTA 21 WGHT 0.058400 FVAR 4.15047 SI1 2 0.345021 0.648711 0.458061 11.00000 0.00598 0.00736 = 0.00950 0.00043 -0.00013 -0.00054 O1 1 0.333942 0.848325 0.526429 11.00000 0.00922 SI2 2 0.194522 0.515632 0.995467 11.00000 0.00578 0.00742 = 0.01072 0.00054 0.00149 -0.00052 O2 1 0.467332 0.787174 0.259849 11.00000 0.00640 SI3 2 0.098742 0.314277 0.650444 11.00000 0.00554 0.00718 = 0.01130 0.00172 -0.00014 -0.00073 O3 1 0.150724 0.681383 0.325493 11.00000 0.00639 SI4 2 0.497132 0.317870 0.274332 11.00000 0.00569 0.00942 = 0.01261 0.00106 0.00151 -0.00075 O4 1 0.180967 0.525912 0.617523 11.00000 0.00817 SI5 2 0.348346 0.126738 0.918168 11.00000 0.00521 0.00583 = 0.00869 -0.00046 -0.00029 -0.00045 O5 1 0.455586 0.431131 0.414407 11.00000 0.00748 SI6 2 0.195873 0.063880 0.444890 11.00000 0.00678 0.00760 = 0.00954 -0.00120 -0.00069 -0.00091 O6 1 0.093177 0.742222 0.043630 11.00000 0.00702 SI7 2 0.040537 0.862241 0.837723 11.00000 0.00582 0.00740 = 0.00884 0.00037 -0.00053 -0.00065 O7 1 0.373128 0.516091 0.129352 11.00000 0.00767 SI8 2 0.286054 0.770310 0.139404 11.00000 0.00538 0.00617 = 0.00835 -0.00027 0.00028 -0.00119 O8 1 0.035150 0.374280 0.139689 11.00000 0.00660 O9 1 0.183988 0.025737 0.100652 11.00000 0.00605 O10 1 0.365577 0.141963 0.288228 11.00000 0.00844 O11 1 0.155874 0.270858 0.482535 11.00000 0.00970 O12 1 0.176904 0.094749 0.794897 11.00000 0.00640 O13 1 0.276629 0.360774 0.898879 11.00000 0.00754 O14 1 0.285198 0.717834 0.821381 11.00000 0.00707 O15 1 0.002978 0.963206 0.638310 11.00000 0.00692 O16 1 0.445870 0.871875 0.968732 11.00000 0.00627 HKLF 4 REM Coes_C1_P1_s1 in P-1 REM R1 = 0.0555 for 1562 Fo > 4sig(Fo) and 0.0741 for all 2014 data REM 137 parameters refined using 0 restraints END WGHT 0.0584 0.0000 REM Highest difference peak 0.800, deepest hole -0.672, 1-sigma level 0.160 Q1 1 0.1004 0.3788 0.5576 11.00000 0.05 0.80 Q2 1 0.3273 0.2169 0.8488 11.00000 0.05 0.79 Q3 1 0.2749 0.7214 0.3913 11.00000 0.05 0.71 Q4 1 0.0790 0.8613 0.0104 11.00000 0.05 0.70 Q5 1 0.2211 0.8265 0.0682 11.00000 0.05 0.66 Q6 1 0.2047 0.3275 0.5768 11.00000 0.05 0.65 Q7 1 0.2581 -0.0017 0.4761 11.00000 0.05 0.64 Q8 1 0.4960 0.1846 0.8904 11.00000 0.05 0.63 Q9 1 0.4477 0.3826 0.3224 11.00000 0.05 0.62 Q10 1 0.3620 0.8192 0.4847 11.00000 0.05 0.61 Q11 1 0.1430 0.7400 0.3098 11.00000 0.05 0.59 Q12 1 0.4249 0.8362 0.2264 11.00000 0.05 0.58 Q13 1 0.2376 0.1546 0.8800 11.00000 0.05 0.58 Q14 1 0.0656 0.6066 0.9514 11.00000 0.05 0.58 Q15 1 0.0614 0.7875 0.8024 11.00000 0.05 0.56 Q16 1 0.2565 0.4182 0.9582 11.00000 0.05 0.56 Q17 1 0.2238 0.7748 0.4302 11.00000 0.05 0.55 Q18 1 0.4000 0.1615 0.3312 11.00000 0.05 0.55 Q19 1 -0.0186 0.2421 0.2623 11.00000 0.05 0.54 Q20 1 0.3853 0.3836 0.0540 11.00000 0.05 0.54 ; _shelx_res_checksum 85796 _shelx_hkl_file ; 0 -1 7 1938.79 215.536 1 0 -1 6 9770.94 445.284 1 0 -1 5 251.957 69.5149 1 0 -1 4 19172.2 533.335 1 0 1 -3 68774.9 887.600 1 0 -1 3 69569.7 949.429 1 0 -1 2 6799.58 254.544 1 0 1 -2 7140.68 262.540 1 0 -1 1 84.4000 25.6632 1 0 1 -1 73.3900 23.8958 1 0 -2 10 94182.9 1934.11 1 0 -2 9 28620.1 1011.11 1 0 -2 8 1652.78 233.701 1 0 -2 7 34273.2 984.073 1 0 -2 6 14673.5 610.272 1 0 2 -5 14494.0 548.697 1 0 -2 5 14485.2 574.338 1 0 -2 4 9453.61 441.783 1 0 2 -4 8956.95 407.744 1 0 2 -3 41396.9 814.182 1 0 -2 3 39878.4 862.932 1 0 2 -2 464.483 86.9716 1 0 -2 2 528.906 90.0698 1 0 2 -1 3945.12 241.529 1 0 -2 1 4421.95 256.630 1 0 -2 0 17817.3 621.507 1 0 2 0 16527.4 557.065 1 0 -3 12 1138.43 257.618 1 0 -3 11-11.3712 75.9340 1 0 -3 10-60.4642 85.0291 1 0 -3 9 19963.1 913.589 1 0 -3 8 1821.79 271.077 1 0 -3 7 1456.30 237.790 1 0 3 -7 1674.62 228.377 1 0 3 -6 4139.34 336.199 1 0 -3 6 3635.15 358.984 1 0 -3 5 24537.7 848.033 1 0 3 -5 25499.3 814.539 1 0 -3 4 4547.56 340.878 1 0 3 -4 4310.53 318.214 1 0 -3 3 23117.5 751.029 1 0 3 -3 23142.8 737.925 1 0 3 -2 20419.2 643.997 1 0 -3 2 21644.8 718.720 1 0 -3 1 9046.46 499.438 1 0 3 -1 9837.91 457.648 1 0 3 0 4.87072 32.5346 1 0 -3 0-56.3905 60.9041 1 0 -4 14 1059.43 304.454 1 0 -4 13 1837.34 376.537 1 0 -4 12 505.326 207.022 1 0 -4 11 1230.92 288.947 1 0 -4 10-4.62069 83.7635 1 0 -4 9 785.788 213.687 1 0 4 -8 28217.1 1030.07 1 0 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130.721 1 -2 -3 6 6595.39 410.800 1 2 3 -6 6550.28 382.604 1 2 3 -5 12007.4 493.896 1 -2 -3 5 12495.1 540.393 1 -2 -3 4 3159.13 270.040 1 2 3 -4 2805.14 229.262 1 -2 -3 3 9355.95 447.416 1 2 3 -3 9540.54 416.485 1 2 3 -2 2851.33 229.995 1 -2 -3 2 3080.68 290.545 1 2 3 -1 31297.3 850.733 1 -2 -4 15-8.20604 106.875 1 -2 -4 14 1723.30 344.037 1 -2 -4 13 288.921 159.970 1 -2 -4 12-3.75883 88.0873 1 -2 -4 11 208.742 127.700 1 -2 -4 10 1404.98 258.327 1 -2 -4 9-3.82203 64.8542 1 -2 -4 8 340.655 128.790 1 2 4 -8 317.124 112.389 1 -2 -4 7 3902.40 370.792 1 2 4 -7 3474.67 318.387 1 -2 -4 6 16734.6 760.881 1 2 4 -6 18948.4 719.947 1 -2 -4 5 611.396 158.059 1 2 4 -5 647.437 134.152 1 2 4 -4 4148.39 331.746 1 -2 -4 4 4156.24 358.153 1 2 4 -3 16442.7 614.064 1 -2 -4 3 16167.2 752.699 1 2 4 -2 29927.9 889.996 1 -2 -4 2 33579.6 1075.09 1 2 4 -1-23.2073 50.3206 1 -2 -5 14 1337.71 320.253 1 -2 -5 13 640.406 227.146 1 -2 -5 12 419.813 182.263 1 -2 -5 11 1007.65 248.905 1 -2 -5 10 707.084 207.667 1 -2 -5 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66.2811 24.6178 1 -4 -3 14 1324.65 270.980 1 -4 -3 13 596.075 185.743 1 -4 -3 12 4299.25 435.871 1 -4 -3 11 4.76286 72.0022 1 -4 -3 10 147.348 94.0664 1 -4 -3 9 140.745 83.6598 1 -4 -3 8 1324.56 193.200 1 -4 -3 7 1144.45 170.270 1 -4 -3 6 37414.1 937.271 1 -4 -3 5 88.4107 58.4561 1 4 3 -5 3.87892 29.7130 1 -4 -3 4 7916.20 437.265 1 4 3 -4 8647.35 332.634 1 4 3 -3 930.046 109.979 1 4 3 -2 570.233 92.8223 1 -4 -4 13 135.057 117.291 1 -4 -4 12 211.539 127.152 1 -4 -4 11 1938.05 291.346 1 -4 -4 10 717.574 179.192 1 -4 -4 9 5046.17 435.742 1 -4 -4 8 64.8758 80.3807 1 -4 -4 7 268.630 116.660 1 4 4 -7 340.841 98.8173 1 -4 -4 6 7014.72 465.373 1 4 4 -6 7076.18 384.413 1 -4 -4 5 1931.28 262.027 1 4 4 -5 2234.88 212.311 1 4 4 -4 26969.1 741.512 1 -4 -4 4 29531.9 974.180 1 4 4 -3 234.403 73.4000 1 4 4 -2 1800.45 203.196 1 -4 -5 12 18.9824 103.199 1 -4 -5 11 3241.50 424.392 1 -4 -5 10 282.873 156.021 1 -4 -5 9 1793.56 305.236 1 -4 -5 8 353.870 145.408 1 4 5 -8 123.280 84.7947 1 4 5 -7 2826.99 283.596 1 -4 -5 7 1120.80 233.314 1 -4 -5 6 1632.60 284.029 1 4 5 -6 1187.36 187.125 1 -4 -5 5 16334.0 890.576 1 4 5 -5 18394.4 690.566 1 -4 -5 4 21403.7 1042.46 1 4 5 -4 21317.6 737.113 1 4 5 -3 513.711 125.993 1 4 5 -2 318.698 109.560 1 -4 -6 12-166.462 154.395 1 -4 -6 11 3655.50 478.525 1 -4 -6 10 124.133 129.175 1 4 6 -9 372.490 135.984 1 -4 -6 9 475.686 192.665 1 -4 -6 8-12.7726 111.278 1 4 6 -8-159.681 98.4197 1 -4 -6 7 122.939 141.456 1 4 6 -7 472.942 147.927 1 -4 -6 6 3815.11 499.613 1 4 6 -6 4209.06 376.063 1 -4 -6 5 9479.24 722.693 1 4 6 -5 8868.49 557.329 1 4 6 -4 1701.61 231.745 1 -4 -6 4 4044.04 554.646 1 4 6 -3 10249.2 593.099 1 4 6 -2 7791.13 541.126 1 -4 -7 11 74.6683 148.931 1 4 7 -10 114.342 109.102 1 -4 -7 10 56.5461 152.697 1 -4 -7 9 851.222 286.103 1 4 7 -9 721.900 190.215 1 4 7 -8 1880.04 290.629 1 -4 -7 8 1823.59 386.891 1 4 7 -7-50.8156 83.3305 1 -4 -7 7 130.583 172.691 1 -4 -7 6 3116.14 475.416 1 4 7 -6 3022.66 352.336 1 -4 -7 5 547.564 259.622 1 4 7 -5 588.212 172.642 1 4 7 -4 4431.28 415.535 1 4 7 -3 15998.4 828.217 1 4 7 -2 11465.1 710.005 1 -4 -8 10 2036.77 462.632 1 4 8 -10 2354.88 360.497 1 -4 -8 9 1571.76 425.558 1 4 8 -9 2066.98 329.439 1 -4 -8 8 4876.24 688.246 1 4 8 -8 5721.08 552.929 1 -4 -8 7-25.4135 154.748 1 4 8 -7 115.560 108.677 1 -4 -8 6 11815.3 1078.27 1 4 8 -6 11998.4 760.259 1 4 8 -5 481.753 173.578 1 4 8 -4 3124.95 384.490 1 4 8 -3 3135.32 399.522 1 -4 -9 10 2478.08 566.621 1 4 9 -10 1615.48 318.683 1 4 9 -9-115.027 126.662 1 -4 -9 9 107.586 210.298 1 4 9 -8-41.2359 106.451 1 -4 -9 8 745.957 325.700 1 4 9 -7 4078.61 479.625 1 -4 -9 7 4031.33 720.539 1 4 9 -6-26.9138 103.611 1 -4 -9 6 196.418 276.112 1 4 9 -5 1238.58 279.291 1 4 9 -4 5414.44 542.578 1 4 9 -3 147.149 129.257 1 -4 -10 9 1296.50 470.972 1 4 10 -8-188.603 149.427 1 -4 -10 8-70.5217 275.154 1 -4 -10 7 2536.40 672.436 1 4 10 -7 2811.12 433.583 1 4 10 -6 231.572 166.218 1 4 10 -5 25.5928 109.134 1 4 10 -4 936.136 259.345 1 4 10 -3-215.911 156.143 1 4 11 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18289.0 1100.81 1 5 -7 5 17796.2 1218.92 1 -5 7 -6 4119.53 543.348 1 5 -7 6 3076.99 549.003 1 5 -7 7 1238.88 370.890 1 -5 6 2 262.487 132.341 1 -5 6 1 1854.86 307.934 1 5 -6 -1 2284.67 458.130 1 -5 6 0 5773.93 520.435 1 5 -6 0 5364.76 669.660 1 -5 6 -1 66735.8 1765.18 1 5 -6 1 61912.9 2164.08 1 5 -6 2 15256.7 1041.95 1 -5 6 -2 12134.8 820.288 1 -5 6 -3 34.2815 87.6678 1 5 -6 3 75.4837 114.740 1 5 -6 4 5809.83 647.860 1 -5 6 -4 5700.60 568.925 1 5 -6 5 176.102 161.906 1 -5 6 -5 121.020 115.141 1 5 -6 6 826726. 7887.98 1 -5 6 -6 751793. 7041.59 1 5 -6 7 78.0372 132.807 1 -5 6 -7 312.436 169.625 1 5 -6 8 89.7357 138.000 1 -5 6 -8-165.373 138.746 1 -5 5 3 1754.74 287.658 1 -5 5 2 8955.53 611.499 1 -5 5 1 1580.42 263.077 1 5 -5 -1 1951.75 358.413 1 -5 5 0 865.307 194.092 1 5 -5 0 620.268 218.828 1 -5 5 -1 816.350 194.799 1 5 -5 1 962.490 253.575 1 5 -5 2 12887.4 831.922 1 -5 5 -2 12696.8 778.154 1 5 -5 3 15795.4 983.436 1 -5 5 -3 17186.8 893.401 1 -5 5 -4 1588.00 283.723 1 5 -5 4 1377.50 293.815 1 5 -5 5 4779.94 539.925 1 -5 5 -5 4884.35 511.843 1 5 -5 6 279.622 154.400 1 -5 5 -6 152.139 119.237 1 5 -5 7 4712.58 563.648 1 -5 5 -7 4887.75 526.981 1 5 -5 8 2757.21 446.139 1 -5 5 -8 3126.23 444.108 1 5 -5 9 6010.20 662.907 1 -5 5 -9 6445.66 648.789 1 -5 4 3 1812.44 264.723 1 5 -4 -2 9206.39 805.131 1 -5 4 2 7741.50 528.509 1 -5 4 1 1725.03 242.791 1 5 -4 -1 1547.96 300.567 1 -5 4 0 1042.74 188.727 1 5 -4 0 1359.19 269.080 1 5 -4 1 3165.13 372.339 1 -5 4 -1 2501.46 317.049 1 5 -4 2-106.138 99.9410 1 -5 4 -2 89.1469 78.5250 1 5 -4 3 39747.0 1360.72 1 -5 4 -3 41293.2 1277.65 1 5 -4 4 3942.18 429.984 1 -5 4 -4 4158.40 425.818 1 5 -4 5 1193.96 251.305 1 -5 4 -5 1140.41 234.439 1 -5 4 -6 889.669 212.762 1 5 -4 6 1010.84 239.322 1 5 -4 7 144540. 2912.82 1 -5 4 -7 139857. 2665.22 1 -5 4 -8 11365.9 783.565 1 5 -4 8 10254.2 832.756 1 5 -4 9 311.359 178.695 1 5 -4 10 714.046 261.964 1 -5 3 3 60087.2 1302.16 1 -5 3 2 24792.0 849.631 1 5 -3 -2 26779.1 1200.74 1 -5 3 1 16381.3 642.611 1 5 -3 -1 16019.0 820.896 1 5 -3 0 12501.2 660.640 1 -5 3 0 12959.0 612.629 1 5 -3 1 5439.91 459.024 1 -5 3 -1 5958.56 425.006 1 5 -3 2 2460.03 295.833 1 -5 3 -2 2657.43 290.758 1 5 -3 3 1288.02 221.618 1 -5 3 -3 1294.01 216.099 1 5 -3 4 2949.13 348.442 1 -5 3 -4 2773.90 321.743 1 -5 3 -5 9033.00 583.956 1 5 -3 5 7869.85 611.343 1 -5 3 -6 9249.84 622.665 1 5 -3 6 8533.85 660.789 1 -5 3 -7 297.300 131.720 1 5 -3 7 252.742 136.591 1 5 -3 8 8979.13 715.054 1 5 -3 9 1277.24 288.552 1 5 -3 10 6673.26 662.919 1 5 -3 11 3175.55 480.177 1 -5 2 3 999999. 4382.32 1 -5 2 2 4021.33 275.421 1 5 -2 -2 4360.58 414.727 1 5 -2 -1 3569.39 325.996 1 -5 2 1 3296.71 255.492 1 -5 2 0 1539.89 185.032 1 5 -2 0 1519.89 209.669 1 -5 2 -1 438.791 105.648 1 5 -2 1 3317.09 290.981 1 5 -2 2 6474.22 423.325 1 -5 2 -2 6840.45 428.792 1 -5 2 -3 2628.61 269.832 1 5 -2 3 2334.78 285.486 1 -5 2 -4 923.570 173.063 1 5 -2 4 872.977 181.153 1 5 -2 5 8855.95 576.358 1 -5 2 -5 8917.34 544.131 1 5 -2 6 891.453 197.048 1 5 -2 7 363.148 139.451 1 5 -2 8 30867.5 1217.00 1 5 -2 9 1773.48 311.035 1 -5 1 4 353.617 82.6463 1 -5 1 3 13623.2 415.171 1 -5 1 2 85.3705 39.5290 1 5 -1 -2 105.105 75.3329 1 -5 1 1 103144. 1168.68 1 5 -1 -1 104115. 1332.84 1 5 -1 0 115.506 52.8814 1 -5 1 0 41.6327 37.8040 1 -5 1 -1 24129.8 642.382 1 5 -1 1 22940.0 703.636 1 5 -1 2 229.638 79.2947 1 -5 1 -2 291.451 82.0748 1 5 -1 3 9524.19 491.527 1 5 -1 4 5969.60 412.951 1 5 -1 5 31871.0 1037.02 1 5 -1 6 1162.99 209.945 1 5 -1 7 95.9194 79.9626 1 5 0 -1 438.277 69.9175 1 5 0 0 187.084 54.2506 1 5 0 1 785.181 110.456 1 5 0 2 12302.8 472.111 1 5 0 3 70.0240 47.4135 1 5 0 4 424.968 105.327 1 -5 -1 11 213.554 88.0939 1 -5 -1 10 170.082 76.1164 1 -5 -1 9-43.1489 49.3465 1 -5 -1 8 33711.0 720.674 1 -5 -1 7 235.557 60.4361 1 -5 -1 6 7601.34 267.681 1 5 1 0 29094.6 499.950 1 -5 -2 13 1372.45 232.754 1 -5 -2 12 56.3344 77.3697 1 -5 -2 11 3645.42 334.906 1 -5 -2 10 6109.29 412.430 1 -5 -2 9 133.511 76.5278 1 -5 -2 8 4548.45 308.125 1 -5 -2 7 17054.6 517.988 1 -5 -2 6 71.2411 45.2322 1 -5 -2 5 2224.89 166.839 1 -5 -3 12 996.353 198.107 1 -5 -3 11 715.818 161.935 1 -5 -3 10 57.7144 72.1902 1 -5 -3 9-150.113 82.7623 1 -5 -3 8 167.038 83.6850 1 -5 -3 7 2634.72 261.720 1 -5 -3 6 2761.16 246.962 1 -5 -3 5 3437.18 291.325 1 5 3 -4 7149.79 267.516 1 5 3 -3 16125.4 402.940 1 5 3 -2 88.3286 46.4080 1 -5 -4 11 88.6050 98.4249 1 -5 -4 10 8658.27 573.759 1 -5 -4 9 7933.04 554.249 1 -5 -4 8 599.056 152.502 1 -5 -4 7 1990.21 260.212 1 5 4 -6 699.647 118.651 1 -5 -4 6 551.648 151.785 1 -5 -4 5 675.950 163.217 1 5 4 -5 788.560 124.998 1 5 4 -4 711.921 114.497 1 5 4 -3 29101.0 678.542 1 5 4 -2 29.5528 53.0710 1 -5 -5 11-355.570 167.849 1 -5 -5 10 758.592 202.275 1 -5 -5 9 6738.42 550.696 1 -5 -5 8 2725.93 364.670 1 5 5 -7 918.950 157.942 1 -5 -5 7 1146.53 244.049 1 5 5 -6 3142.68 279.737 1 -5 -5 6 2922.70 370.821 1 5 5 -5 5438.14 353.909 1 -5 -5 5 4736.06 518.874 1 5 5 -4 996.564 158.401 1 5 5 -3 257.732 91.9057 1 5 5 -2 4103.90 355.681 1 -5 -6 10 35.6412 123.770 1 -5 -6 9 593.434 220.991 1 -5 -6 8 2994.29 440.611 1 5 6 -8 3609.70 342.938 1 -5 -6 7 240.097 166.690 1 5 6 -7 109.946 84.2092 1 5 6 -6 257.560 103.489 1 -5 -6 6 432.778 199.905 1 5 6 -5 6576.65 454.287 1 5 6 -4 1084.77 179.817 1 5 6 -3 1699.58 245.060 1 5 6 -2 1208.84 220.318 1 -5 -7 10 1715.82 380.596 1 -5 -7 9 1521.75 376.351 1 5 7 -9 1983.66 289.795 1 -5 -7 8 9615.79 840.636 1 5 7 -8 9284.30 595.413 1 5 7 -7-92.2673 90.9165 1 -5 -7 7 63.0995 148.052 1 5 7 -6 19.8775 71.6200 1 -5 -7 6 206.134 215.563 1 5 7 -5 172.550 109.707 1 5 7 -4 1499.87 239.461 1 5 7 -3 4494.75 439.347 1 5 7 -2 30876.6 1163.28 1 5 8 -10 480.066 173.142 1 5 8 -9 1314.98 254.785 1 -5 -8 9 1235.54 357.527 1 -5 -8 8 407.352 253.739 1 5 8 -8 377.648 155.261 1 5 8 -7-81.8322 98.3846 1 -5 -8 7 116.863 226.169 1 5 8 -6 3802.29 414.242 1 5 8 -5 266.345 137.161 1 5 8 -4 3739.43 405.195 1 5 8 -3 1827.21 314.506 1 5 9 -10 684.277 212.022 1 5 9 -9 3318.76 428.581 1 -5 -9 8-263.492 298.423 1 5 9 -8 503.853 189.254 1 5 9 -7 5992.97 558.226 1 5 9 -6-220.332 141.452 1 5 9 -5 25.0077 96.8317 1 5 9 -4-119.591 114.769 1 5 9 -3 236.251 147.234 1 5 10 -9 131.383 137.255 1 5 10 -8 140.219 135.703 1 5 10 -7 807.230 239.881 1 5 10 -6 281.490 171.040 1 5 10 -5 2478.92 396.203 1 5 10 -4 945.632 253.582 1 5 11 -7 448.389 205.875 1 5 11 -6-36.3084 130.119 1 5 11 -5 4589.87 571.591 1 5 11 -4 1024.28 284.410 1 -6 9 1 787.491 258.583 1 -6 9 0 257.213 169.212 1 6 -9 0 941.014 453.032 1 -6 9 -1 4082.00 557.394 1 6 -9 1 3737.45 714.191 1 6 -9 2 2602.17 628.779 1 -6 8 2 2904.45 461.889 1 6 -8 -1 171.625 274.884 1 -6 8 1 196.717 143.377 1 -6 8 0 443.485 190.907 1 6 -8 0 672.350 327.209 1 6 -8 1 1553.15 457.646 1 -6 8 -1 1511.73 329.408 1 6 -8 2 1965.91 514.446 1 -6 8 -2 2097.49 414.448 1 -6 8 -3 2490.70 446.605 1 6 -8 3 2156.54 522.312 1 -6 8 -4 3924.17 551.977 1 6 -8 4 2182.16 529.966 1 -6 7 2 185.883 138.418 1 -6 7 1 5931.72 576.674 1 6 -7 -1 5650.50 822.167 1 -6 7 0 7144.94 634.392 1 6 -7 0 7406.48 840.295 1 -6 7 -1 2803.29 416.166 1 6 -7 1 2483.82 522.476 1 -6 7 -2 1363.78 316.149 1 6 -7 2 1511.55 403.258 1 -6 7 -3 1515.72 326.671 1 6 -7 3 1033.28 331.955 1 -6 7 -4 640.008 224.896 1 6 -7 4 679.237 271.171 1 -6 7 -5 2570.14 429.753 1 6 -7 5 2331.53 468.656 1 6 -7 6 3592.44 607.465 1 -6 6 3 2288.68 341.011 1 -6 6 2 1137.93 250.437 1 -6 6 1 1227.70 248.583 1 6 -6 -1 1322.27 350.612 1 -6 6 0 16175.2 872.709 1 6 -6 0 14124.7 1111.19 1 -6 6 -1 562.013 192.057 1 6 -6 1 347.716 202.914 1 6 -6 2 2867.93 472.863 1 -6 6 -2 2592.87 393.098 1 -6 6 -3 94.4358 107.601 1 6 -6 3 28.9678 108.787 1 -6 6 -4 91.5125 109.066 1 6 -6 4-119.973 141.740 1 -6 6 -5-31.1466 97.9379 1 6 -6 5 31.7310 129.234 1 -6 6 -6 2597.72 419.895 1 6 -6 6 2043.11 419.267 1 6 -6 7 8471.10 858.424 1 -6 6 -7 9098.13 786.372 1 -6 5 3 32724.1 1165.36 1 -6 5 2 30.9002 72.3274 1 6 -5 -2 72.3936 167.065 1 -6 5 1 3895.88 395.479 1 6 -5 -1 4615.39 559.608 1 6 -5 0 40.0067 111.931 1 -6 5 0-35.9751 72.2992 1 6 -5 1-63.0850 109.574 1 -6 5 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299.995 1 8 -1 4 17426.2 823.046 1 8 -1 5-6.44725 63.7417 1 8 -1 6 323.090 138.609 1 8 -1 7 487.793 171.372 1 -8 0 9 305.265 47.3929 1 8 0 -2 6447.20 381.168 1 8 0 -1 1470.93 180.974 1 8 0 0 3645.91 268.780 1 8 0 1 723.630 143.523 1 8 0 2 15169.6 639.327 1 8 0 3 123.531 77.5031 1 8 0 4 13867.6 692.762 1 8 0 5 340.505 129.973 1 8 1 -2 1475.79 132.114 1 8 1 -1 3067.28 197.257 1 8 1 0 1026.31 134.032 1 8 1 1 3791.91 272.589 1 8 1 2 4023.81 306.250 1 8 1 3 13890.9 599.058 1 8 2 -1 394.330 64.1474 1 8 2 0 167.054 54.8624 1 8 4 -3 188.339 40.0046 1 8 4 -2 1892.69 182.213 1 8 5 -5 161.287 50.5370 1 8 5 -4 1413.19 132.657 1 8 5 -3 3409.44 220.822 1 8 6 -6 5517.68 312.454 1 8 6 -5 1593.23 173.535 1 8 6 -4 4043.01 292.707 1 8 6 -3 180.519 83.7836 1 8 7 -6 134.583 84.6570 1 8 7 -5 10887.9 524.372 1 8 7 -4 5073.00 364.208 1 8 7 -3 3530.67 331.391 1 8 8 -5 837.612 184.997 1 8 8 -4 30.2732 74.4431 1 8 8 -3 293.058 132.977 1 8 9 -5 5237.84 484.594 1 8 9 -4 965.227 211.944 1 8 10 -4 2726.45 372.266 1 -9 9 3 1990.81 387.795 1 -9 8 4 1351.53 297.459 1 -9 8 3 140.033 132.849 1 -9 8 2 1522.59 327.478 1 9 -8 -1-203.486 325.669 1 -9 8 1 207.359 165.035 1 -9 8 0-149.095 154.731 1 9 -8 0-121.898 241.331 1 9 -8 1 4689.20 808.957 1 -9 7 4-117.318 114.898 1 -9 7 3 1.51416 84.5333 1 -9 7 2 1762.51 332.503 1 9 -7 -1 1666.27 509.783 1 -9 7 1 2496.20 416.430 1 -9 7 0 577.888 216.025 1 9 -7 0 524.477 294.687 1 -9 7 -1 338.896 176.914 1 9 -7 1 216.165 245.672 1 -9 7 -2 2772.27 442.170 1 9 -7 2 2558.32 563.178 1 9 -7 3 2881.77 588.874 1 -9 6 5 3914.64 427.409 1 -9 6 4 2147.66 319.230 1 -9 6 3 1210.28 245.902 1 9 -6 -2 3089.27 648.859 1 -9 6 2 3537.87 442.109 1 9 -6 -1 1126.97 360.399 1 -9 6 1 983.057 249.922 1 -9 6 0 982.537 246.090 1 9 -6 0 687.494 312.007 1 9 -6 1 283.801 222.203 1 -9 6 -1 166.753 130.884 1 -9 6 -2 547.368 199.788 1 9 -6 2 559.948 267.360 1 -9 6 -3 3791.24 508.718 1 9 -6 3 3283.52 548.421 1 9 -6 4 1060.75 329.885 1 -9 6 -4 1219.64 301.545 1 -9 5 6 4533.94 427.096 1 -9 5 5 11863.3 660.802 1 -9 5 4 1572.17 250.359 1 -9 5 3 136.257 104.569 1 -9 5 2 97.2478 102.846 1 9 -5 -2 469.682 288.578 1 9 -5 -1 7549.38 782.166 1 -9 5 1 7460.68 582.096 1 9 -5 0 685.983 268.706 1 -9 5 0 1045.88 232.147 1 -9 5 -1 1015.59 234.562 1 9 -5 1 1139.32 326.445 1 -9 5 -2 1283.21 277.873 1 9 -5 2 1324.15 325.607 1 9 -5 3 2097.28 410.510 1 -9 5 -3 3194.68 429.562 1 9 -5 4 305.040 202.736 1 -9 5 -4 459.637 184.119 1 -9 5 -5-53.0300 107.338 1 9 -5 5 106.507 148.398 1 -9 5 -6 2879.90 446.220 1 9 -5 6 1004.84 313.983 1 -9 4 7 94.8066 88.1545 1 -9 4 6 270.104 109.733 1 -9 4 5 308.052 113.070 1 -9 4 4 214.484 102.096 1 -9 4 3 203.596 108.808 1 -9 4 2 6497.69 484.335 1 9 -4 -2 6138.06 713.101 1 9 -4 -1 6076.90 673.338 1 -9 4 1 7726.46 538.114 1 9 -4 0 13084.6 930.734 1 -9 4 0 13751.1 733.862 1 9 -4 1-79.6357 122.316 1 -9 4 -1 59.6566 95.0605 1 -9 4 -2 10921.9 711.100 1 9 -4 2 13350.2 916.196 1 9 -4 3-27.1670 113.522 1 -9 4 -3 84.9588 98.4224 1 9 -4 4 398.381 188.723 1 -9 4 -4 380.052 160.504 1 9 -4 5-176.040 144.267 1 -9 4 -5 103.447 114.209 1 9 -4 6 31.0405 113.000 1 -9 4 -6 270.348 153.366 1 9 -4 7 264.649 175.502 1 -9 3 7-50.9599 63.2255 1 -9 3 6 191.774 81.0018 1 -9 3 5 690.783 136.077 1 -9 3 4 3081.70 290.307 1 -9 3 3 5643.43 388.627 1 9 -3 -2 1023.23 266.372 1 -9 3 2 1042.84 178.486 1 -9 3 1 32.8174 65.2750 1 9 -3 -1 22.5308 107.188 1 9 -3 0 686.649 203.896 1 -9 3 0 962.865 187.446 1 9 -3 1 1429.97 279.466 1 -9 3 -1 1241.04 217.046 1 9 -3 2 3679.37 439.057 1 -9 3 -2 4377.92 411.076 1 9 -3 3 112.704 110.260 1 -9 3 -3 22.8828 76.1805 1 9 -3 4 1532.62 301.777 1 -9 3 -4 1700.12 283.889 1 9 -3 5 6694.84 616.960 1 9 -3 6 4468.49 542.565 1 9 -3 7 1173.77 312.120 1 9 -3 8 1521.49 366.278 1 -9 2 7 2174.20 174.506 1 -9 2 6 842.293 120.026 1 -9 2 5 10955.1 415.781 1 -9 2 4 253.293 77.2042 1 -9 2 3 2054.78 208.733 1 -9 2 2 5773.27 358.648 1 9 -2 -2 6227.19 522.598 1 9 -2 -1 1735.89 286.045 1 -9 2 1 1864.03 213.796 1 9 -2 0 290.027 125.203 1 -9 2 0 322.265 105.056 1 -9 2 -1 1186.65 193.977 1 9 -2 1 988.461 211.737 1 9 -2 2 14017.2 750.106 1 9 -2 3 169.751 108.163 1 9 -2 4 914.404 225.686 1 9 -2 5 139.002 123.861 1 9 -2 6 496.399 195.725 1 9 -2 7 1350.99 309.017 1 9 -2 8 2679.82 435.887 1 -9 1 5 183.444 39.8077 1 -9 1 4 548.352 76.2817 1 9 -1 -2 134.719 104.546 1 9 -1 -1 3436.72 328.311 1 9 -1 0-22.7786 69.4021 1 9 -1 1 8836.08 527.397 1 9 -1 2 3000.25 329.687 1 9 -1 3 15612.3 818.751 1 9 -1 4 1454.03 263.154 1 9 -1 5 4156.30 444.640 1 9 -1 6 3782.17 442.582 1 9 -1 7 41.3061 92.8054 1 9 0 -2 411.330 120.483 1 9 0 -1 1489.97 190.850 1 9 0 0 845.578 146.416 1 9 0 1 8728.28 501.264 1 9 0 2 33035.5 1016.07 1 9 0 3 17076.4 758.507 1 9 0 4 173.246 99.1486 1 9 0 5 1389.34 246.651 1 9 1 -2 19.9439 41.2349 1 9 1 -1 22325.5 583.783 1 9 1 0 1653.09 190.926 1 9 1 1 4467.11 318.533 1 9 1 2 939.304 161.663 1 9 1 3 12684.3 621.666 1 9 2 -1 440.518 79.8473 1 9 2 0 2245.07 188.114 1 9 2 1 71.9130 55.1784 1 9 3 -1 395.552 64.7661 1 9 4 -2 118.260 48.5274 1 9 5 -4 11.8114 17.3485 1 9 5 -3-31.9084 28.8581 1 9 6 -5 753.643 104.465 1 9 6 -4 4552.74 262.188 1 9 6 -3 715.324 119.709 1 9 7 -4 5128.33 354.686 1 9 7 -3 201.247 96.6729 1 9 8 -4 957.739 178.409 1 9 8 -3 1242.06 220.010 1 -10 8 4 85.6151 116.895 1 -10 8 3-107.326 133.198 1 -10 8 2 940.668 285.137 1 -10 8 1-22.6787 120.665 1 10 -8 -1 166.044 335.665 1 -10 7 5 204.034 134.159 1 -10 7 4 232.323 138.911 1 -10 7 3 90.7908 123.678 1 -10 7 2 1258.62 297.131 1 10 -7 -1 2732.91 658.395 1 -10 7 1 3439.23 469.538 1 10 -7 0 3074.43 618.424 1 -10 7 0 2654.37 420.974 1 -10 7 -1 51.2766 115.694 1 10 -7 1 468.836 317.343 1 10 -7 2 4354.13 737.470 1 -10 6 6-76.4118 93.4732 1 -10 6 5-58.1928 90.8832 1 -10 6 4 2600.40 355.329 1 -10 6 3 1258.92 273.102 1 -10 6 2 62.1854 105.320 1 -10 6 1-30.9392 95.4461 1 10 -6 -1 126.221 212.232 1 -10 6 0 58.3607 104.872 1 10 -6 0-220.951 235.575 1 -10 6 -1 404.890 178.138 1 10 -6 1 755.830 318.924 1 10 -6 2 4123.72 664.071 1 -10 6 -2 4538.96 552.355 1 10 -6 3 681.455 290.588 1 -10 6 -3 726.082 239.680 1 -10 5 6 495.501 147.885 1 -10 5 5-32.6464 76.2987 1 -10 5 4-84.9230 97.2489 1 -10 5 3 951.966 215.731 1 10 -5 -2 273.755 268.344 1 -10 5 2 328.052 140.051 1 10 -5 -1 344.297 223.380 1 -10 5 1 206.527 123.079 1 -10 5 0 711.029 199.162 1 10 -5 0 201.683 203.643 1 10 -5 1 3169.02 534.792 1 -10 5 -1 3825.24 464.734 1 10 -5 2 0.28120 123.260 1 -10 5 -2-45.9128 101.321 1 -10 5 -3 3366.59 442.117 1 10 -5 3 2756.23 476.460 1 10 -5 4 2357.46 476.996 1 -10 5 -4 2867.04 422.639 1 -10 5 -5 4686.81 560.756 1 10 -5 5 3309.40 570.788 1 -10 4 6 12849.5 593.123 1 -10 4 5 194.933 103.879 1 -10 4 4 303.388 119.126 1 -10 4 3 1152.87 206.501 1 -10 4 2 265.423 116.530 1 10 -4 -2 1991.15 454.673 1 -10 4 1-29.0016 76.2191 1 10 -4 -1-221.863 191.409 1 10 -4 0 6013.97 666.878 1 -10 4 0 6715.96 531.610 1 -10 4 -1 11309.0 707.733 1 10 -4 1 9688.97 802.039 1 -10 4 -2 5215.47 491.502 1 10 -4 2 4682.33 557.049 1 10 -4 3 448.930 217.184 1 -10 4 -3 1156.11 253.103 1 -10 4 -4 1399.72 286.062 1 10 -4 4 1239.64 317.506 1 -10 4 -5 1295.25 285.393 1 10 -4 5 1304.77 325.899 1 10 -4 6 1284.67 328.660 1 -10 3 6 3164.98 270.327 1 -10 3 5 3151.73 270.297 1 -10 3 4 2235.41 237.477 1 -10 3 3 59.9949 67.5345 1 10 -3 -2-100.998 160.139 1 -10 3 2 26.5958 65.7878 1 10 -3 -1 160.471 156.815 1 -10 3 1 250.753 107.104 1 10 -3 0 168.791 140.622 1 -10 3 0-103.188 84.1991 1 10 -3 1 895.025 233.110 1 -10 3 -1 1091.07 210.158 1 -10 3 -2 4814.34 442.770 1 10 -3 2 3701.31 485.078 1 10 -3 3 6211.25 603.019 1 -10 3 -3 6926.66 549.753 1 10 -3 4 52.7378 105.156 1 10 -3 5-133.308 131.444 1 10 -3 6-76.4390 119.489 1 10 -3 7 1057.58 300.017 1 -10 2 5-23.6455 40.3719 1 -10 2 4 191.302 70.1168 1 -10 2 3 1411.75 168.670 1 -10 2 2 4561.17 320.484 1 10 -2 -2 5128.00 503.111 1 -10 2 1 40.4067 59.2751 1 10 -2 -1 193.022 137.015 1 10 -2 0-4.04183 79.2078 1 10 -2 1 2158.45 336.073 1 10 -2 2 3112.37 383.426 1 10 -2 3 6726.01 574.289 1 10 -2 4 2509.10 363.398 1 10 -2 5 557.659 203.118 1 10 -2 6-165.576 147.031 1 10 -2 7 1908.74 384.480 1 10 -2 8 1926.40 398.878 1 10 -1 -2 270.083 133.099 1 10 -1 -1 5442.26 447.828 1 10 -1 0 569.669 163.719 1 10 -1 1 725.573 172.662 1 10 -1 2 322.913 128.569 1 10 -1 3 878.806 210.511 1 10 -1 4 1250.18 264.057 1 10 -1 5 3515.38 438.543 1 10 -1 6 4616.76 512.774 1 10 -1 7-67.2996 108.093 1 10 0 -2 1754.14 231.831 1 10 0 -1 677.790 141.326 1 10 0 0 410.357 118.918 1 10 0 1 1102.29 184.434 1 10 0 2 73.5771 85.1499 1 10 0 3 5950.32 479.404 1 10 0 4 137.832 100.383 1 10 0 5 1548.03 272.770 1 10 1 -2 131.371 68.2623 1 10 1 -1 16216.2 574.445 1 10 1 0 234.904 83.6081 1 10 1 1 7656.22 455.398 1 10 1 2 2743.51 286.016 1 10 1 3 60.2677 72.1355 1 10 2 -1 70.7677 43.5886 1 10 2 0 2464.04 214.137 1 10 2 1 259.246 87.3691 1 10 2 2 3013.40 281.892 1 10 3 -1 3367.46 191.728 1 10 3 0 15480.3 492.565 1 10 5 -2 3.69873 35.9071 1 10 6 -3 10009.8 350.150 1 -11 8 4 2444.57 415.024 1 -11 8 3 1841.80 372.212 1 -11 8 2-169.157 153.062 1 -11 7 4 91.5109 127.800 1 -11 7 3-146.351 136.616 1 -11 7 2 1292.07 291.216 1 11 -7 -1 1816.99 593.515 1 -11 7 1 2271.25 383.931 1 -11 7 0-149.595 139.844 1 11 -7 0-109.373 231.160 1 -11 6 4 77.9502 111.450 1 -11 6 3 234.223 138.250 1 -11 6 2 3107.83 403.272 1 -11 6 1-129.253 122.106 1 11 -6 -1 40.0156 220.664 1 -11 6 0-308.154 165.855 1 11 -6 0 7420.25 921.780 1 11 -6 1 1869.61 491.832 1 -11 6 -1 1976.64 366.100 1 11 -6 2 769.838 335.341 1 -11 6 -2 1123.25 286.275 1 -11 5 4 718.617 180.627 1 -11 5 3 2282.96 311.944 1 -11 5 2 766.330 195.472 1 11 -5 -2 774.919 373.346 1 -11 5 1 463.552 168.205 1 11 -5 -1 169.072 201.685 1 11 -5 0 1967.55 471.947 1 -11 5 0 3199.83 406.676 1 11 -5 1 76.6244 174.016 1 -11 5 -1 39.5686 98.3457 1 11 -5 2 368.492 226.276 1 -11 5 -2 1076.59 255.851 1 11 -5 3 1228.36 343.973 1 -11 5 -3 1760.01 332.843 1 11 -5 4 748.215 293.074 1 -11 5 -4 963.309 265.012 1 -11 4 3 576.545 153.100 1 11 -4 -2 674.623 323.667 1 -11 4 2 1514.58 250.950 1 11 -4 -1 970.744 311.275 1 -11 4 1 800.596 191.008 1 11 -4 0 7643.31 776.871 1 -11 4 0 7597.69 559.552 1 11 -4 1 329.741 198.450 1 -11 4 -1 39.4394 86.9620 1 11 -4 2 933.559 276.816 1 -11 4 -2 1297.80 263.465 1 11 -4 3 373.321 211.058 1 -11 4 -3 85.5147 108.442 1 11 -4 4 593.314 255.152 1 11 -4 5-38.8925 133.427 1 -11 3 3 12647.0 577.046 1 -11 3 2 4458.39 358.135 1 11 -3 -2 4250.56 595.245 1 11 -3 -1 6199.80 671.112 1 -11 3 1 7343.33 484.280 1 -11 3 0 288.953 120.060 1 11 -3 0 279.897 177.674 1 11 -3 1 101.725 124.406 1 -11 3 -1-65.7181 84.9332 1 11 -3 2 583.301 223.133 1 11 -3 3 414.077 192.275 1 11 -3 4-58.4319 118.683 1 11 -3 5 642.164 231.559 1 11 -3 6 316.147 185.015 1 11 -2 -2 1450.92 314.784 1 11 -2 -1 542.133 202.831 1 11 -2 0 16.5261 97.0695 1 11 -2 1 183.170 135.833 1 11 -2 2 252.954 145.618 1 11 -2 3 62.1945 101.410 1 11 -2 4 6371.35 598.355 1 11 -2 5 2187.98 371.063 1 11 -2 6 621.139 232.236 1 11 -2 7-213.548 170.625 1 11 -1 -2 292056. 3504.50 1 11 -1 -1 436.524 165.252 1 11 -1 0-194.505 115.873 1 11 -1 1 14585.0 776.786 1 11 -1 2 223.395 121.938 1 11 -1 3 293.867 135.867 1 11 -1 4 431.272 176.083 1 11 -1 5 3400.16 460.977 1 11 -1 6 249.304 158.394 1 11 -1 7 1666.04 346.026 1 11 0 -2 9376.31 538.416 1 11 0 -1 993.877 187.185 1 11 0 0 10096.7 584.340 1 11 0 1 31.9592 73.0366 1 11 0 2 57.0098 83.0506 1 11 0 3-244.678 131.173 1 11 0 4 1658.72 289.037 1 11 0 5 95.2813 105.249 1 11 1 -1 173.973 80.6941 1 11 1 0 36.7484 61.3691 1 11 1 1 8058.37 492.589 1 11 1 2-22.1765 69.8187 1 11 1 3 2332.12 297.185 1 11 1 4-12.3362 71.4481 1 11 2 -1 114.779 58.1698 1 11 2 0 6473.12 376.351 1 11 2 1 268.909 96.5668 1 11 2 2 3437.28 314.291 1 11 3 -1 300.305 66.4874 1 11 3 0 2681.45 217.313 1 11 4 -1 759.129 94.2367 1 -12 7 1 602.345 215.946 1 12 -7 -1 276.419 364.191 1 12 -6 -1 3342.88 711.903 1 -12 6 1 4137.98 494.174 1 -12 6 0 1057.25 263.296 1 12 -6 0 586.076 319.012 1 12 -6 1 145.724 246.477 1 -12 6 -1 461.729 193.687 1 12 -5 -1 717.885 324.759 1 -12 5 1 243.040 135.419 1 12 -5 0 691.936 326.858 1 -12 5 0 1284.32 262.248 1 12 -5 1 490.115 276.658 1 -12 5 -1 387.702 166.273 1 -12 5 -2 2465.41 385.327 1 12 -5 2 2030.04 475.318 1 12 -5 3 851.644 315.085 1 -12 5 -3 991.971 262.997 1 12 -4 -2 1994.54 508.798 1 -12 4 1 319.449 131.561 1 12 -4 -1-6.44880 156.753 1 12 -4 0 94.5417 184.418 1 -12 4 0 469.539 160.640 1 -12 4 -1 138.320 112.864 1 12 -4 1 422.586 237.385 1 -12 4 -2 2173.11 336.223 1 12 -4 2 1832.70 395.093 1 12 -4 3-81.2253 150.137 1 12 -4 4 1558.17 400.459 1 12 -3 -2 375.136 265.332 1 12 -3 -1 1507.70 361.144 1 12 -3 0 6645.18 695.888 1 12 -3 1 7.30343 117.144 1 12 -3 2 1681.48 348.239 1 12 -3 3 1832.56 392.693 1 12 -3 4 4739.55 602.689 1 12 -3 5 3848.83 543.724 1 12 -2 -2-55.3825 177.734 1 12 -2 -1 1473.19 331.485 1 12 -2 0 224.948 158.449 1 12 -2 1 650.737 208.081 1 12 -2 2 329.687 178.339 1 12 -2 3 1041.04 264.557 1 12 -2 4 536.731 203.712 1 12 -2 5 1168.05 291.321 1 12 -2 6-183.464 154.460 1 12 -1 -2 50.3920 150.760 1 12 -1 -1 1036.78 245.200 1 12 -1 0 457.131 163.630 1 12 -1 1-150.285 128.886 1 12 -1 2-54.7490 99.2929 1 12 -1 3-190.190 130.256 1 12 -1 4 841.654 228.392 1 12 -1 5-478.932 200.899 1 12 -1 6 600.063 235.545 1 12 0 -1 6140.84 483.260 1 12 0 0 401.141 145.373 1 12 0 1 398.397 142.412 1 12 0 2-56.3130 87.8943 1 12 0 3 1213.96 249.898 1 12 0 4 5843.44 565.471 1 12 0 5 2030.80 349.754 1 12 1 -1 788.022 156.878 1 12 1 0-4.40865 68.0595 1 12 1 1 302.075 114.159 1 12 1 2 3168.51 355.442 1 12 1 3-39.8321 86.7413 1 12 1 4 110.611 104.436 1 12 2 -1 443.001 100.325 1 12 2 0 1550.20 191.504 1 12 2 1 321.481 117.816 1 12 2 2-125.286 89.8796 1 12 3 0 815.739 138.693 1 12 3 1 1068.79 168.466 1 12 4 0 1826.05 179.506 1 13 -6 -1 2105.18 630.696 1 13 -6 0 1429.32 458.293 1 13 -5 -1 2165.36 556.287 1 13 -5 0 850.167 355.732 1 13 -5 1 103.791 217.878 1 -13 5 -2 91.4838 121.731 1 13 -5 2-140.258 217.608 1 13 -4 0 3078.89 576.247 1 13 -4 1 787.450 312.620 1 13 -4 2 2.80096 146.984 1 13 -4 3-262.925 201.443 1 13 -3 0 674.481 270.709 1 13 -3 1 1633.53 375.843 1 13 -3 2-108.938 148.995 1 13 -3 3 434.381 227.452 1 13 -3 4 2110.33 442.746 1 13 -3 5 4084.92 591.051 1 13 -2 0 767.791 256.912 1 13 -2 1 489.961 200.837 1 13 -2 2 90.1021 140.466 1 13 -2 3 1610.62 339.995 1 13 -2 4 172.076 154.539 1 13 -2 5 806.670 261.349 1 13 -2 6 2130.48 410.867 1 13 -1 0 1635.99 304.368 1 13 -1 1 67.4561 115.652 1 13 -1 2 87.1398 120.275 1 13 -1 3 1722.96 316.605 1 13 -1 4 376.650 178.448 1 13 -1 5 2221.09 384.294 1 13 -1 6 2803.15 466.326 1 13 0 1-78.0232 110.709 1 13 0 2 3059.47 369.479 1 13 0 3 1522.90 276.165 1 13 0 4-57.6916 115.935 1 13 0 5 208.531 161.583 1 13 1 1 73.3905 88.3452 1 13 1 2 503.400 154.463 1 13 1 3 146.293 121.002 1 13 1 4 1220.47 265.935 1 13 2 2 2321.45 303.541 1 13 2 3 209.606 117.984 1 14 -3 3-194.317 183.120 1 14 -3 4 1366.48 382.838 1 14 -2 3 511.974 238.661 1 14 -2 4 127.550 158.979 1 14 -2 5 1083.41 311.553 1 14 -1 3 1433.26 315.767 1 14 -1 4-88.3623 131.425 1 14 -1 5 1110.60 296.246 1 14 -1 6 2168.65 407.779 1 14 0 4 140.563 131.583 1 14 0 5 641.294 229.063 1 14 1 4 1427.80 301.236 1 0 0 0 0.00 0.00 0 TITL Coes_C1_P1_s1 in P-1 REM P-1 (#2 in standard setting) CELL 0.28965 6.558587 6.902903 8.542874 69.5991 83.0353 81.9332 ZERR 16.00 0.000380 0.000668 0.000838 0.0089 0.0063 0.0062 LATT 1 SFAC O Si UNIT 32.00 16.00 TREF HKLF 4 END ; _shelx_hkl_checksum 40414 # start Validation Reply Form _vrf_PLAT029_Coesite-IV_44.18GPa ; PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.370 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_44.18GPa ; PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 808 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