data_petermegawite _audit_update_record ; 2021-08-03 # Formatted by publCIF ; _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al6 O32 S0.38 Se2.62 Si' _chemical_formula_weight 921.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Al' 'Al' 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 36 _space_group_name_H-M_alt 'C m c 21' _space_group_name_Hall 'C 2c -2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 16.2392(2) _cell_length_b 10.96370(10) _cell_length_c 15.3367(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2730.57(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5554 _cell_measurement_theta_min 4.8480 _cell_measurement_theta_max 76.6690 _exptl_crystal_description tabular _exptl_crystal_colour colorless _exptl_crystal_density_meas 2.27 _exptl_crystal_density_method floating _exptl_crystal_density_diffrn 2.241 _exptl_crystal_F_000 1773 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.030 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 8.120 _shelx_estimated_absorpt_T_min 0.793 _shelx_estimated_absorpt_T_max 0.854 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.80033 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type Rigaku _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 10.0000 _diffrn_reflns_number 7918 _diffrn_reflns_av_unetI/netI 0.0284 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 4.867 _diffrn_reflns_theta_max 76.897 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.695 _diffrn_reflns_point_group_measured_fraction_full 0.715 _reflns_number_total 2081 _reflns_number_gt 2049 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.351 _reflns_Friedel_fraction_max 0.376 _reflns_Friedel_fraction_full 0.406 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _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^)+(0.0815P)^2^+12.6566P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.00023(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Flack x determined using 515 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.03(3) _chemical_absolute_configuration ? _refine_ls_number_reflns 2081 _refine_ls_number_parameters 208 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.1144 _refine_ls_wR_factor_gt 0.1140 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _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 Al1 Al 0.08996(12) 0.23870(19) 0.16250(15) 0.0189(5) Uani 1 1 d . . . . . Al2 Al 0.17931(12) 0.0470(2) 0.07542(15) 0.0184(5) Uani 1 1 d . . . . . Al3 Al 0.08997(12) 0.14878(18) 0.48537(16) 0.0188(5) Uani 1 1 d . . . . . Se1 Se 0.29942(4) 0.47759(7) 0.37382(5) 0.0204(3) Uani 0.881(11) 1 d . . P . . S1 S 0.29942(4) 0.47759(7) 0.37382(5) 0.0204(3) Uani 0.119(11) 1 d . . P . . Se2 Se 0.000000 0.50079(14) 0.12422(12) 0.0231(4) Uani 0.861(14) 2 d S T P . . S2 S 0.000000 0.50079(14) 0.12422(12) 0.0231(4) Uani 0.139(14) 2 d S T P . . Si Si 0.000000 0.1103(3) 0.0013(2) 0.0178(6) Uani 1 2 d S T P . . O1 O 0.2156(4) 0.5011(6) 0.3139(4) 0.0310(14) Uani 1 1 d . . . . . O2 O 0.1671(3) 0.1217(5) 0.3928(4) 0.0231(12) Uani 1 1 d . . . . . O3 O 0.2551(3) 0.4454(5) 0.4731(4) 0.0252(11) Uani 1 1 d . . . . . O4 O 0.500000 0.0199(8) 0.0167(7) 0.036(2) Uani 1 2 d S T P . . O5 O 0.0827(3) 0.4079(5) 0.1375(4) 0.0257(12) Uani 1 1 d . . . . . O6 O 0.0826(3) 0.0259(4) 0.0044(4) 0.0195(11) Uani 1 1 d . . . . . O7 O 0.000000 0.2022(6) 0.0835(5) 0.0195(14) Uani 1 2 d S T P . . O8H O 0.500000 0.3154(8) 0.4104(6) 0.0285(17) Uani 1 2 d S T P . . O9H O 0.000000 0.2433(7) 0.2407(5) 0.0231(16) Uani 1 2 d S T P . . O10H O 0.1726(3) 0.2202(5) 0.0780(4) 0.0213(11) Uani 1 1 d . . . . . O11H O 0.1185(3) 0.0734(5) 0.1784(4) 0.0229(11) Uani 1 1 d . . . . . O12W O 0.1659(3) 0.2774(5) 0.2556(4) 0.0256(11) Uani 1 1 d . . . . . O13W O 0.2780(3) 0.0433(5) 0.1418(4) 0.0266(12) Uani 1 1 d . . . . . O14H O 0.3311(3) 0.3760(5) 0.0731(4) 0.0229(11) Uani 1 1 d . . . . . O15H O 0.000000 0.1844(7) 0.5596(5) 0.0207(15) Uani 1 2 d S T P . . O16H O 0.000000 0.1491(7) 0.4104(5) 0.0222(16) Uani 1 2 d S T P . . O17W O 0.1147(3) 0.3182(5) 0.4715(4) 0.0275(12) Uani 1 1 d . . . . . O18W O 0.500000 0.4043(14) 0.2434(9) 0.070(4) Uani 1 2 d S T P . . O19W O 0.000000 0.4749(14) 0.3198(12) 0.132(10) Uani 1 2 d S T P . . O20W O 0.3767(8) 0.1524(12) 0.4266(8) 0.103(5) Uani 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 Al1 0.0160(9) 0.0215(10) 0.0191(11) -0.0012(9) -0.0002(8) 0.0000(7) Al2 0.0158(8) 0.0223(9) 0.0172(11) -0.0009(9) 0.0003(8) 0.0005(8) Al3 0.0142(8) 0.0207(10) 0.0214(11) 0.0005(9) 0.0012(8) -0.0006(7) Se1 0.0191(4) 0.0241(4) 0.0179(5) -0.0003(4) -0.0007(4) -0.0024(2) S1 0.0191(4) 0.0241(4) 0.0179(5) -0.0003(4) -0.0007(4) -0.0024(2) Se2 0.0172(6) 0.0187(6) 0.0335(8) 0.0023(4) 0.000 0.000 S2 0.0172(6) 0.0187(6) 0.0335(8) 0.0023(4) 0.000 0.000 Si 0.0115(10) 0.0212(13) 0.0208(14) -0.0051(11) 0.000 0.000 O1 0.030(3) 0.037(3) 0.026(3) 0.001(3) -0.007(3) -0.006(2) O2 0.018(2) 0.025(2) 0.026(3) 0.003(2) 0.006(2) 0.0026(18) O3 0.021(2) 0.030(3) 0.025(3) 0.003(2) -0.002(2) -0.004(2) O4 0.034(4) 0.035(4) 0.038(6) 0.009(4) 0.000 0.000 O5 0.021(2) 0.023(3) 0.033(3) 0.004(2) 0.001(2) -0.0016(19) O6 0.015(2) 0.021(2) 0.022(3) -0.002(2) 0.003(2) -0.0001(16) O7 0.012(3) 0.025(3) 0.022(4) -0.002(3) 0.000 0.000 O8H 0.026(3) 0.035(4) 0.025(4) -0.002(3) 0.000 0.000 O9H 0.019(3) 0.028(4) 0.022(4) 0.000(3) 0.000 0.000 O10H 0.017(2) 0.025(2) 0.022(3) 0.000(2) 0.000(2) -0.0036(18) O11H 0.019(2) 0.023(2) 0.026(3) 0.002(2) -0.001(2) 0.004(2) O12W 0.026(2) 0.028(2) 0.023(3) 0.000(2) -0.003(2) -0.004(2) O13W 0.018(2) 0.037(3) 0.025(3) 0.001(2) 0.000(2) 0.002(2) O14H 0.018(2) 0.026(2) 0.025(3) 0.001(2) 0.002(2) -0.001(2) O15H 0.015(3) 0.027(3) 0.020(4) 0.000(3) 0.000 0.000 O16H 0.017(3) 0.027(4) 0.022(4) 0.002(3) 0.000 0.000 O17W 0.022(2) 0.026(2) 0.035(3) 0.001(2) -0.001(2) -0.003(2) O18W 0.087(9) 0.082(9) 0.041(7) 0.021(7) 0.000 0.000 O19W 0.29(3) 0.053(9) 0.056(10) -0.022(8) 0.000 0.000 O20W 0.116(9) 0.125(10) 0.068(7) -0.033(7) 0.019(7) -0.068(8) _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 Al1 O10H 1.876(5) . ? Al1 O11H 1.887(5) . ? Al1 O9H 1.891(6) . ? Al1 O5 1.898(6) . ? Al1 O12W 1.934(6) . ? Al1 O7 1.940(5) . ? Al1 Al2 2.882(3) . ? Al1 Al1 2.922(4) 4 ? Al2 O14H 1.882(5) 8_545 ? Al2 O11H 1.885(6) . ? Al2 O3 1.898(6) 6_554 ? Al2 O13W 1.900(6) . ? Al2 O10H 1.903(5) . ? Al2 O6 1.925(5) . ? Al2 Al3 2.935(3) 3_554 ? Al3 O16H 1.860(5) . ? Al3 O14H 1.879(6) 6 ? Al3 O15H 1.893(5) . ? Al3 O17W 1.913(6) . ? Al3 O2 1.916(5) . ? Al3 O6 1.941(5) 3 ? Al3 Al3 2.922(4) 4 ? S1 O1 1.662(6) . ? S1 O2 1.696(5) 8 ? S1 O3 1.720(6) . ? S2 O4 1.662(11) 5_455 ? S2 O5 1.698(5) . ? S2 O5 1.698(5) 4 ? Si O7 1.614(8) . ? Si O8H 1.614(9) 6_554 ? Si O6 1.630(5) 4 ? Si O6 1.630(5) . ? 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 O10H Al1 O11H 79.0(2) . . ? O10H Al1 O9H 173.4(3) . . ? O11H Al1 O9H 97.7(3) . . ? O10H Al1 O5 90.6(2) . . ? O11H Al1 O5 168.6(2) . . ? O9H Al1 O5 93.1(3) . . ? O10H Al1 O12W 94.4(2) . . ? O11H Al1 O12W 87.6(2) . . ? O9H Al1 O12W 91.1(3) . . ? O5 Al1 O12W 88.5(2) . . ? O10H Al1 O7 94.9(3) . . ? O11H Al1 O7 93.9(3) . . ? O9H Al1 O7 79.6(3) . . ? O5 Al1 O7 91.7(3) . . ? O12W Al1 O7 170.7(3) . . ? O10H Al1 Al2 40.65(16) . . ? O11H Al1 Al2 40.14(18) . . ? O9H Al1 Al2 134.6(2) . . ? O5 Al1 Al2 130.6(2) . . ? O12W Al1 Al2 100.42(18) . . ? O7 Al1 Al2 86.51(19) . . ? O10H Al1 Al1 135.66(17) . 4 ? O11H Al1 Al1 104.22(16) . 4 ? O9H Al1 Al1 39.4(2) . 4 ? O5 Al1 Al1 86.45(16) . 4 ? O12W Al1 Al1 129.64(17) . 4 ? O7 Al1 Al1 41.14(18) . 4 ? Al2 Al1 Al1 120.22(5) . 4 ? O14H Al2 O11H 97.0(2) 8_545 . ? O14H Al2 O3 94.5(2) 8_545 6_554 ? O11H Al2 O3 168.4(3) . 6_554 ? O14H Al2 O13W 93.7(3) 8_545 . ? O11H Al2 O13W 89.8(3) . . ? O3 Al2 O13W 88.3(3) 6_554 . ? O14H Al2 O10H 171.6(2) 8_545 . ? O11H Al2 O10H 78.4(2) . . ? O3 Al2 O10H 90.3(2) 6_554 . ? O13W Al2 O10H 93.3(2) . . ? O14H Al2 O6 78.3(2) 8_545 . ? O11H Al2 O6 93.7(2) . . ? O3 Al2 O6 89.7(2) 6_554 . ? O13W Al2 O6 171.6(3) . . ? O10H Al2 O6 94.9(2) . . ? O14H Al2 Al1 133.61(19) 8_545 . ? O11H Al2 Al1 40.19(16) . . ? O3 Al2 Al1 129.3(2) 6_554 . ? O13W Al2 Al1 101.1(2) . . ? O10H Al2 Al1 39.95(17) . . ? O6 Al2 Al1 86.49(16) . . ? O14H Al2 Al3 38.64(17) 8_545 3_554 ? O11H Al2 Al3 104.34(18) . 3_554 ? O3 Al2 Al3 85.44(18) 6_554 3_554 ? O13W Al2 Al3 130.8(2) . 3_554 ? O10H Al2 Al3 135.34(19) . 3_554 ? O6 Al2 Al3 40.80(15) . 3_554 ? Al1 Al2 Al3 120.16(9) . 3_554 ? O16H Al3 O14H 168.4(3) . 6 ? O16H Al3 O15H 76.4(3) . . ? O14H Al3 O15H 97.2(3) 6 . ? O16H Al3 O17W 95.4(3) . . ? O14H Al3 O17W 94.4(3) 6 . ? O15H Al3 O17W 91.6(3) . . ? O16H Al3 O2 93.2(3) . . ? O14H Al3 O2 93.6(2) 6 . ? O15H Al3 O2 169.1(3) . . ? O17W Al3 O2 86.0(2) . . ? O16H Al3 O6 92.7(3) . 3 ? O14H Al3 O6 78.0(2) 6 3 ? O15H Al3 O6 93.8(3) . 3 ? O17W Al3 O6 171.2(2) . 3 ? O2 Al3 O6 89.9(2) . 3 ? O16H Al3 Al3 38.2(2) . 4 ? O14H Al3 Al3 133.03(18) 6 4 ? O15H Al3 Al3 39.5(2) . 4 ? O17W Al3 Al3 102.12(16) . 4 ? O2 Al3 Al3 130.80(17) . 4 ? O6 Al3 Al3 86.46(15) 3 4 ? O16H Al3 Al2 132.9(2) . 3 ? O14H Al3 Al2 38.73(16) 6 3 ? O15H Al3 Al2 104.4(2) . 3 ? O17W Al3 Al2 131.21(19) . 3 ? O2 Al3 Al2 84.97(17) . 3 ? O6 Al3 Al2 40.39(16) 3 3 ? Al3 Al3 Al2 119.62(6) 4 3 ? O1 S1 O2 102.3(3) . 8 ? O1 S1 O3 100.3(3) . . ? O2 S1 O3 100.0(3) 8 . ? O4 S2 O5 101.2(3) 5_455 . ? O4 S2 O5 101.2(3) 5_455 4 ? O5 S2 O5 104.6(4) . 4 ? O7 Si O8H 111.0(4) . 6_554 ? O7 Si O6 109.3(3) . 4 ? O8H Si O6 108.2(3) 6_554 4 ? O7 Si O6 109.3(3) . . ? O8H Si O6 108.2(3) 6_554 . ? O6 Si O6 110.7(4) 4 . ? Se1 O2 Al3 118.8(3) 8_545 . ? S1 O3 Al2 119.2(3) . 6 ? S2 O5 Al1 131.3(3) . . ? Si O6 Al2 128.3(3) . . ? Si O6 Al3 127.3(3) . 3_554 ? Al2 O6 Al3 98.8(2) . 3_554 ? Si O7 Al1 128.1(2) . 4 ? Si O7 Al1 128.1(2) . . ? Al1 O7 Al1 97.7(4) 4 . ? Al1 O9H Al1 101.2(4) . 4 ? Al1 O10H Al2 99.4(3) . . ? Al2 O11H Al1 99.7(3) . . ? Al3 O14H Al2 102.6(3) 6_554 8 ? Al3 O15H Al3 101.0(4) 4 . ? Al3 O16H Al3 103.6(4) 4 . ? _refine_diff_density_max 1.572 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.152 _shelx_res_file ; TITL Peter1.res in Cmc2(1) peter1.res created by SHELXL-2018/3 at 03:08:11 on 03-Aug-2021 CELL 1.54184 16.2392 10.9637 15.3367 90 90 90 ZERR 4 0.0002 0.0001 0.0002 0 0 0 LATT -7 SYMM -X,-Y,0.5+Z SYMM +X,-Y,0.5+Z SYMM -X,+Y,+Z SFAC Al O S Se Si UNIT 24 128 1.51 10.49 4 L.S. 8 BOND $H FMAP 2 PLAN 10 EXYZ S1 Se1 EADP S1 Se1 EXYZ S2 Se2 EADP S2 Se2 SIZE 0.03 0.03 0.02 ACTA WGHT 0.081500 12.656600 EXTI 0.000231 FVAR 0.21517 0.88107 0.86131 AL1 1 0.089965 0.238704 0.162500 11.00000 0.01599 0.02146 = 0.01915 -0.00120 -0.00020 0.00002 AL2 1 0.179308 0.046954 0.075416 11.00000 0.01576 0.02226 = 0.01723 -0.00091 0.00028 0.00053 AL3 1 0.089969 0.148777 0.485371 11.00000 0.01417 0.02073 = 0.02138 0.00053 0.00122 -0.00057 SE1 4 0.299416 0.477588 0.373823 21.00000 0.01906 0.02411 = 0.01793 -0.00025 -0.00069 -0.00242 S1 3 0.299416 0.477588 0.373823 -21.00000 0.01906 0.02411 = 0.01793 -0.00025 -0.00069 -0.00242 SE2 4 0.000000 0.500793 0.124215 30.50000 0.01716 0.01874 = 0.03347 0.00230 0.00000 0.00000 S2 3 0.000000 0.500793 0.124215 -30.50000 0.01716 0.01874 = 0.03347 0.00230 0.00000 0.00000 SI 5 0.000000 0.110262 0.001303 10.50000 0.01152 0.02115 = 0.02077 -0.00514 0.00000 0.00000 O1 2 0.215633 0.501103 0.313905 11.00000 0.03008 0.03670 = 0.02610 0.00085 -0.00669 -0.00633 O2 2 0.167059 0.121698 0.392806 11.00000 0.01832 0.02527 = 0.02557 0.00318 0.00560 0.00258 O3 2 0.255134 0.445416 0.473084 11.00000 0.02086 0.02959 = 0.02510 0.00329 -0.00232 -0.00446 O4 2 0.500000 0.019893 0.016691 10.50000 0.03415 0.03483 = 0.03807 0.00918 0.00000 0.00000 O5 2 0.082738 0.407861 0.137472 11.00000 0.02064 0.02303 = 0.03337 0.00446 0.00091 -0.00159 O6 2 0.082598 0.025891 0.004439 11.00000 0.01450 0.02146 = 0.02247 -0.00212 0.00268 -0.00010 O7 2 0.000000 0.202165 0.083493 10.50000 0.01201 0.02462 = 0.02196 -0.00228 0.00000 0.00000 O8H 2 0.500000 0.315430 0.410445 10.50000 0.02569 0.03518 = 0.02469 -0.00243 0.00000 0.00000 O9H 2 0.000000 0.243320 0.240680 10.50000 0.01918 0.02802 = 0.02220 -0.00007 0.00000 0.00000 O10H 2 0.172592 0.220236 0.078045 11.00000 0.01685 0.02463 = 0.02234 -0.00018 -0.00009 -0.00356 O11H 2 0.118516 0.073366 0.178411 11.00000 0.01937 0.02337 = 0.02589 0.00176 -0.00074 0.00411 O12W 2 0.165927 0.277369 0.255583 11.00000 0.02612 0.02763 = 0.02298 -0.00021 -0.00340 -0.00393 O13W 2 0.278027 0.043256 0.141813 11.00000 0.01799 0.03651 = 0.02542 0.00060 -0.00008 0.00165 O14H 2 0.331085 0.376025 0.073131 11.00000 0.01823 0.02554 = 0.02503 0.00118 0.00192 -0.00144 O15H 2 0.000000 0.184432 0.559640 10.50000 0.01488 0.02714 = 0.01997 0.00019 0.00000 0.00000 O16H 2 0.000000 0.149112 0.410355 10.50000 0.01684 0.02738 = 0.02249 0.00192 0.00000 0.00000 O17W 2 0.114686 0.318230 0.471474 11.00000 0.02190 0.02553 = 0.03516 0.00141 -0.00059 -0.00299 O18W 2 0.500000 0.404300 0.243408 10.50000 0.08686 0.08201 = 0.04077 0.02113 0.00000 0.00000 O19W 2 0.000000 0.474908 0.319840 10.50000 0.28657 0.05348 = 0.05581 -0.02195 0.00000 0.00000 O20W 2 0.376747 0.152411 0.426585 11.00000 0.11628 0.12451 = 0.06802 -0.03297 0.01945 -0.06818 HKLF 4 REM Peter1.res in Cmc2(1) REM wR2 = 0.1144, GooF = S = 1.044, Restrained GooF = 1.044 for all data REM R1 = 0.0405 for 2049 Fo > 4sig(Fo) and 0.0410 for all 2081 data REM 208 parameters refined using 1 restraints END WGHT 0.0815 12.6837 REM Highest difference peak 1.572, deepest hole -0.600, 1-sigma level 0.152 Q1 1 0.0000 0.4666 0.0713 10.50000 0.05 1.57 Q2 1 0.3784 0.2289 0.2361 11.00000 0.05 1.39 Q3 1 0.2438 0.5565 0.3981 11.00000 0.05 0.83 Q4 1 0.0000 0.5235 0.1806 10.50000 0.05 0.77 Q5 1 0.3413 0.2155 0.3985 11.00000 0.05 0.71 Q6 1 0.0000 0.5374 0.1151 10.50000 0.05 0.65 Q7 1 0.1359 0.2645 0.0144 11.00000 0.05 0.64 Q8 1 0.0000 0.1622 0.6071 10.50000 0.05 0.55 Q9 1 0.2926 0.5040 0.3071 11.00000 0.05 0.51 Q10 1 0.0000 0.5238 0.3753 10.50000 0.05 0.51 ; _shelx_res_checksum 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10 -8 -6 229.11 11.57 10 -8 -5 545.00 20.78 10 -8 -5 608.66 22.01 10 -8 -4 147.30 8.88 10 -8 -4 150.94 9.10 10 -8 -3 296.52 13.16 10 -8 -3 296.20 13.88 10 -8 -2 1.86 4.46 10 -8 -2 2.02 3.28 -10 8 -1 186.93 13.37 10 -8 -1 191.94 9.48 -10 8 0 602.56 27.40 10 -8 0 625.83 21.85 10 -8 0 656.49 24.36 -10 8 1 181.83 13.24 10 -8 1 178.92 8.49 10 -8 1 177.67 10.65 10 -8 2 2.08 4.34 10 -8 3 294.76 13.83 10 -8 4 158.74 9.37 10 -8 5 540.13 20.10 10 -8 6 218.94 10.01 10 -10 -9 80.02 4.22 10 -10 -8 69.02 4.65 -10 10 -7 330.70 11.69 -10 10 -6 25.40 3.16 -10 10 -6 27.84 3.02 -10 10 -5 191.66 8.85 -10 10 -5 201.69 8.54 10 -10 -4 94.60 5.92 -10 10 -4 102.85 5.74 10 -10 -3 162.58 8.45 -10 10 -3 172.44 7.84 10 -10 -2 15.98 3.80 -10 10 -2 17.24 2.94 -10 10 -1 264.45 10.33 -10 10 0 46.42 3.55 10 -10 0 55.66 5.32 10 -10 1 284.09 12.43 10 -10 2 12.95 3.70 10 -10 3 169.84 8.57 10 -10 4 88.74 5.70 10 -10 5 168.60 7.55 -10 12 -2 47.34 2.51 -10 12 -1 345.35 11.00 11 1 -16 20.99 2.24 11 -1 -15 99.09 5.34 11 1 -15 98.43 5.58 11 -1 -14 287.49 11.69 11 1 -14 308.32 12.28 11 -1 -13 280.34 12.04 11 1 -13 270.76 12.35 11 -1 -13 253.48 12.66 11 -1 -12 459.92 18.10 11 1 -12 485.62 18.81 11 -1 -12 452.23 21.56 11 -1 -12 451.78 19.15 11 -1 -11 44.65 5.44 11 1 -11 44.13 5.78 11 -1 -11 44.28 7.87 11 -1 -11 44.62 6.19 11 -1 -10 679.12 24.44 11 -1 -10 661.64 27.90 11 -1 -10 651.75 25.39 11 -1 -10 617.83 23.15 11 1 -10 657.18 24.43 11 -1 -10 664.42 25.51 11 1 -10 696.48 24.46 11 -1 -9 91.90 7.19 11 -1 -9 113.19 9.88 11 -1 -9 108.37 6.99 11 1 -9 95.68 7.41 11 -1 -9 111.52 8.76 11 1 -9 101.24 7.43 11 1 -8 53.30 7.27 11 -1 -8 61.46 7.64 11 -1 -8 62.20 5.30 11 1 -8 52.97 5.64 11 -1 -8 49.40 6.22 11 1 -8 53.34 5.45 11 -1 -7 28.17 3.15 11 1 -7 18.62 2.64 11 1 -7 20.31 5.21 11 -1 -7 23.89 5.57 11 -1 -7 29.11 3.82 11 -1 -7 28.80 4.18 11 1 -7 21.74 4.21 11 -1 -6 380.10 14.34 11 1 -6 379.09 13.99 11 1 -6 424.41 17.65 11 -1 -6 423.33 17.49 11 -1 -6 382.77 14.76 11 -1 -6 399.15 15.52 11 1 -6 396.00 15.91 11 1 -5 26.23 3.32 11 -1 -5 22.20 3.37 11 1 -5 26.04 4.72 11 -1 -5 19.56 4.26 11 -1 -5 17.17 3.25 11 1 -5 22.91 3.90 11 1 -4 234.84 9.85 11 1 -4 247.86 11.62 11 -1 -4 246.72 11.43 11 -1 -4 214.73 9.90 11 1 -4 230.73 10.63 11 -1 -4 231.96 10.13 11 1 -3 396.11 14.71 11 -1 -3 391.79 15.07 11 1 -3 429.42 16.12 11 -1 -3 438.42 16.18 11 1 -3 360.88 15.00 11 -1 -2 645.04 22.26 11 1 -2 673.32 22.93 11 -1 -2 700.13 23.09 11 -1 0 927.12 29.23 11 1 0 922.58 28.78 11 -1 1 508.37 17.68 11 1 1 489.46 17.14 11 -1 2 733.09 23.94 11 1 2 715.66 23.45 -11 1 2 656.17 25.17 11 -1 3 414.07 15.49 11 1 3 417.78 15.14 11 -1 4 264.27 11.14 11 1 4 272.27 10.85 11 -1 5 25.74 3.54 11 1 5 20.64 3.10 11 -1 6 403.96 15.10 11 1 6 437.30 14.93 11 1 7 24.28 2.82 11 -1 7 23.51 3.02 11 -3 -15 229.71 9.50 11 -3 -14 257.93 11.61 11 -3 -13 21.76 3.15 11 -3 -13 27.73 4.91 11 -3 -12 26.23 3.72 11 3 -12 28.88 4.97 11 -3 -12 28.02 5.51 11 -3 -11 87.38 6.09 11 3 -11 90.51 9.16 11 -3 -11 86.02 8.84 11 -3 -11 86.96 8.23 11 -3 -10 111.63 6.96 11 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52.98 4.49 11 -5 2 46.09 6.22 -11 5 2 50.18 6.95 11 -5 3 53.67 6.06 11 5 3 55.05 4.39 -11 5 3 48.47 7.10 11 -5 4 19.74 4.58 11 5 4 16.86 3.03 -11 5 4 18.85 5.27 11 -5 5 20.37 4.22 -11 5 5 15.18 4.95 11 -5 6 92.87 6.36 11 -5 7 13.09 3.17 11 -7 -13 3.03 1.70 11 -7 -12 21.07 3.50 11 -7 -11 3.46 3.32 11 -7 -11 6.11 3.61 11 -7 -10 72.78 6.42 -11 7 -10 66.90 4.54 11 -7 -10 86.04 6.97 11 7 -10 78.97 5.11 11 -7 -9 106.22 7.85 -11 7 -9 94.50 6.07 11 7 -9 114.24 6.74 11 -7 -8 12.81 4.52 11 -7 -8 13.00 4.57 11 7 -8 11.92 3.74 11 -7 -7 110.19 8.34 11 -7 -7 108.99 8.18 11 7 -7 121.46 7.95 11 -7 -6 125.68 7.31 11 -7 -6 132.94 8.78 11 -7 -5 443.46 17.35 11 -7 -5 447.59 18.10 11 -7 -4 403.64 16.73 11 -7 -4 407.34 16.67 -11 7 -3 16.94 5.11 11 -7 -3 29.51 5.41 11 -7 -3 19.29 5.31 11 -7 -3 25.17 4.32 11 -7 -2 608.76 27.57 -11 -7 -2 628.84 24.65 -11 7 -2 645.82 27.89 11 -7 -2 643.38 22.78 11 -7 -2 645.17 24.10 11 -7 -1 54.85 7.48 -11 7 -1 74.76 8.49 -11 -7 -1 53.26 6.03 11 -7 -1 65.40 5.53 -11 7 0 10.78 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6.00 -11 11 -3 74.75 4.12 11 -11 -3 66.60 4.51 11 11 -3 72.40 3.97 -11 11 -2 293.43 10.64 -11 11 -1 122.85 5.80 -11 11 0 448.52 15.04 -11 11 1 112.23 5.21 -11 11 2 238.83 8.51 12 0 -15 -0.50 1.60 12 0 -14 405.56 14.68 12 0 -13 1.09 2.99 12 0 -12 1249.80 40.04 12 0 -12 1228.83 43.60 12 0 -11 0.21 3.41 12 0 -11 -0.35 5.80 12 0 -10 89.19 7.16 12 0 -10 90.59 9.65 12 0 -9 3.46 5.54 12 0 -9 3.30 3.45 12 0 -9 0.23 3.64 12 0 -8 45.92 7.30 12 0 -8 42.33 4.37 12 0 -8 44.28 5.47 12 0 -8 54.72 5.59 12 0 -7 1.12 2.02 12 0 -7 1.20 4.54 12 0 -7 -0.15 2.43 12 0 -7 -1.18 3.31 12 0 -7 0.21 3.33 12 0 -6 764.41 24.95 12 0 -6 821.00 28.97 12 0 -6 733.11 25.12 12 0 -6 755.58 26.40 12 0 -5 -0.41 2.55 12 0 -5 0.73 3.84 12 0 -5 2.31 2.87 12 0 -4 291.88 11.99 12 0 -4 313.94 13.75 12 0 -4 280.11 12.20 12 0 -3 0.59 2.91 12 0 -3 0.82 3.32 12 0 -3 1.54 2.45 12 0 -2 3862.22 114.46 12 0 -2 4011.28 115.97 12 0 0 3524.09 103.28 12 0 1 1.82 3.24 12 0 2 3885.91 113.34 12 0 3 0.15 2.76 12 0 4 345.56 13.49 12 0 5 0.95 2.48 12 0 6 740.62 24.32 12 0 7 1.90 2.12 12 2 -15 21.71 2.43 12 2 -14 451.97 16.00 12 -2 -13 93.06 5.47 12 2 -13 101.09 6.50 12 -2 -13 94.65 6.68 12 -2 -12 18.57 3.33 12 2 -12 8.46 3.89 12 2 -12 8.93 5.49 12 -2 -12 16.54 5.75 12 -2 -12 11.23 4.27 12 -2 -11 175.22 8.90 12 2 -11 175.49 12.07 12 -2 -11 178.13 12.19 12 -2 -11 163.17 10.14 12 -2 -10 801.35 27.53 12 2 -10 843.33 31.90 12 -2 -10 812.74 31.69 12 -2 -10 752.87 27.56 12 -2 -10 804.20 29.46 12 2 -10 860.12 28.52 12 -2 -9 19.73 3.88 12 2 -9 24.12 6.34 12 -2 -9 24.29 6.58 12 -2 -9 24.18 4.55 12 2 -9 28.54 4.88 12 -2 -9 23.87 5.51 12 -2 -8 69.23 5.74 12 2 -8 68.75 8.08 12 -2 -8 74.75 7.94 12 -2 -8 65.64 5.81 12 2 -8 69.53 6.24 12 -2 -8 58.94 6.85 12 -2 -7 69.78 4.84 12 2 -7 67.49 4.30 12 2 -7 67.55 7.61 12 -2 -7 77.86 7.97 12 -2 -7 76.53 6.01 12 2 -7 72.24 6.42 12 -2 -6 760.16 25.59 12 2 -6 733.74 24.75 12 2 -6 808.09 29.08 12 -2 -6 856.46 29.47 12 -2 -6 780.09 26.39 12 2 -6 763.47 27.31 12 -2 -5 44.74 4.66 12 2 -5 53.47 4.25 12 2 -5 49.45 6.20 12 -2 -5 47.65 6.00 12 -2 -5 42.47 4.61 12 2 -5 47.92 5.32 12 -2 -4 341.16 13.72 12 2 -4 337.78 12.94 12 2 -4 354.60 15.06 12 -2 -4 333.39 14.92 12 2 -4 303.82 14.00 12 -2 -3 238.30 11.08 12 2 -3 234.96 10.23 12 2 -3 242.94 11.80 12 -2 -3 253.99 11.86 12 -2 -2 1151.55 38.26 12 2 -2 1175.94 37.46 12 2 -2 1256.68 39.27 12 -2 -2 1222.03 39.11 12 2 -1 170.31 9.06 12 -2 -1 148.09 8.61 12 -2 0 477.11 17.37 12 2 0 442.20 16.18 12 -2 1 170.12 8.89 12 2 1 163.57 7.98 12 -2 2 1097.07 35.34 12 2 2 1117.43 34.44 -12 2 2 1011.38 37.29 12 -2 3 249.11 11.39 12 2 3 263.29 10.76 -12 2 3 237.63 13.17 12 -2 4 331.84 13.67 12 2 4 340.82 12.99 12 -2 5 59.16 5.00 12 2 5 49.24 4.20 12 2 6 861.30 26.31 12 -2 6 769.22 26.66 12 -2 7 65.27 4.76 12 2 7 76.83 4.55 12 -4 -14 25.91 3.14 12 -4 -13 119.06 7.09 12 -4 -12 175.33 9.75 12 -4 -11 70.27 6.87 12 4 -10 334.55 16.54 12 -4 -10 363.10 16.90 12 -4 -10 360.13 15.42 12 -4 -10 384.76 16.83 12 -4 -9 2.71 4.64 12 -4 -9 3.32 4.04 12 4 -9 0.88 4.55 12 -4 -9 5.26 4.71 12 -4 -9 4.80 4.15 12 4 -9 0.20 3.75 12 -4 -8 145.24 9.69 12 4 -8 177.03 11.25 12 -4 -8 164.64 11.08 12 -4 -8 169.81 9.89 12 4 -8 192.96 10.34 12 -4 -7 249.91 10.47 12 -4 -7 256.52 16.34 12 -4 -7 248.26 12.54 12 4 -7 230.11 13.16 12 -4 -7 253.86 13.43 12 -4 -7 259.89 12.39 12 4 -7 256.26 12.61 12 -4 -6 466.91 17.80 12 4 -6 481.19 16.61 12 -4 -6 450.80 19.04 12 4 -6 484.92 20.21 12 -4 -6 527.63 20.63 12 -4 -6 507.66 19.14 12 4 -6 511.11 19.84 12 -4 -5 278.56 12.21 12 4 -5 273.15 10.70 12 -4 -5 283.57 17.28 12 -4 -5 243.64 12.37 12 4 -5 288.42 13.57 12 -4 -5 245.13 13.01 12 4 -4 27.09 3.40 12 -4 -4 28.57 4.73 12 -4 -4 26.44 6.23 12 4 -4 24.01 4.48 12 -4 -4 21.08 4.56 12 -4 -3 1082.81 34.31 12 4 -3 1035.17 32.19 12 -4 -3 1043.65 39.96 12 4 -3 946.51 33.74 12 -4 -3 1044.27 34.28 -12 4 -3 923.71 36.54 12 -4 -2 2017.03 59.22 12 4 -2 1898.13 57.11 12 -4 -2 1989.64 65.28 12 4 -2 1809.12 58.34 12 -4 -2 1938.04 58.67 -12 4 -2 1735.21 61.66 -12 4 -1 8.32 4.14 12 -4 -1 13.54 5.07 12 4 -1 15.04 3.45 12 -4 -1 14.95 3.67 12 -4 0 62.75 6.46 -12 4 0 41.83 6.25 12 4 0 48.68 4.59 12 -4 0 52.58 7.16 12 4 0 56.80 5.11 12 -4 0 53.25 5.02 -12 4 1 12.13 4.35 12 -4 1 11.24 4.57 12 4 1 14.80 3.33 12 -4 2 2059.08 62.92 12 4 2 2096.26 61.09 12 -4 3 991.84 33.34 12 4 3 1003.64 31.72 -12 4 3 975.36 37.27 -12 4 4 30.81 5.93 12 4 4 27.45 3.54 12 -4 4 30.95 4.74 12 -4 5 300.63 12.93 12 4 5 311.03 11.72 -12 4 5 268.37 16.27 12 -4 6 456.01 17.69 12 4 6 514.84 16.90 12 -4 7 237.01 10.05 12 6 -12 10.88 2.60 12 6 -11 197.38 8.50 12 -6 -10 370.32 15.76 12 6 -10 363.39 14.08 12 -6 -9 27.15 4.92 12 6 -9 30.03 4.31 12 -6 -8 9.00 4.25 12 -6 -7 209.16 11.54 12 -6 -7 236.10 11.80 12 -6 -6 186.44 9.32 12 -6 -6 199.74 11.01 12 -6 -6 206.37 10.88 12 6 -6 201.13 10.92 12 -6 -5 43.53 5.03 12 -6 -5 45.61 5.63 12 -6 -4 46.16 5.53 12 -6 -4 42.00 7.37 12 -6 -4 43.04 5.31 12 -6 -3 415.96 16.79 12 -6 -3 370.18 20.57 12 -6 -3 410.00 16.15 -12 6 -3 355.06 19.22 12 -6 -2 403.93 16.63 12 -6 -2 354.37 19.63 -12 6 -2 349.12 18.85 12 -6 -2 373.15 15.14 12 -6 -1 205.50 14.20 -12 6 -1 215.13 14.10 12 -6 -1 223.88 10.45 12 -6 0 78.82 8.66 -12 6 0 83.09 9.07 12 -6 1 198.17 11.01 -12 6 1 171.32 12.57 12 -6 2 382.07 16.20 -12 6 2 336.03 18.80 12 -6 3 399.88 16.47 -12 6 3 359.72 19.52 12 -6 4 42.19 5.34 -12 6 4 50.47 7.22 12 -6 5 52.12 5.27 12 -6 6 185.50 9.02 12 -8 -11 78.44 4.21 12 -8 -10 35.48 3.74 -12 8 -9 237.28 9.18 12 -8 -9 229.21 10.65 -12 8 -8 117.70 6.13 12 8 -8 126.78 6.41 12 -8 -7 167.47 9.28 12 -8 -7 186.50 9.35 12 8 -7 192.56 8.98 12 -8 -6 237.82 11.65 12 -8 -6 254.25 11.57 12 -8 -5 29.71 3.90 12 -8 -5 27.44 4.59 12 -8 -4 105.85 6.78 12 -8 -4 111.40 7.31 12 -8 -3 86.04 6.53 12 -8 -3 90.25 6.47 12 -8 -2 402.81 16.64 12 -8 -2 424.26 16.17 12 -8 -1 294.08 12.36 12 -8 0 220.38 11.22 12 -8 0 215.98 9.78 12 -8 1 323.58 13.93 12 -8 1 287.21 11.80 12 -8 2 412.45 16.40 12 -8 2 391.49 14.34 12 -8 3 78.79 6.26 12 -8 4 97.07 6.53 12 -8 5 31.47 3.87 12 -8 6 237.31 9.56 12 -10 -7 13.97 2.05 -12 10 -7 15.56 1.52 -12 10 -6 51.12 2.93 -12 10 -5 370.64 12.54 -12 10 -5 405.07 12.46 12 10 -5 385.18 12.79 -12 10 -4 76.59 4.66 12 -10 -4 75.73 5.08 -12 10 -4 80.41 4.18 12 10 -4 82.37 4.77 -12 10 -3 208.40 8.01 12 -10 -2 124.45 6.09 -12 10 -2 111.56 5.21 -12 10 -1 179.26 6.86 12 -10 0 5.17 2.51 12 -10 1 170.17 7.73 12 -10 2 118.91 6.06 13 -1 -14 54.98 3.31 13 1 -14 62.34 3.90 13 -1 -13 22.73 2.97 13 1 -13 28.72 3.58 13 -1 -12 522.85 18.40 13 1 -12 543.45 19.21 13 -1 -12 490.85 21.58 13 -1 -11 5.17 3.01 13 1 -11 10.09 3.74 13 -1 -11 8.45 5.71 13 -1 -10 105.45 7.01 13 -1 -10 123.25 10.35 13 -1 -9 35.84 4.72 13 -1 -9 42.70 7.29 13 1 -9 41.71 5.18 13 -1 -8 250.85 11.56 13 -1 -8 250.47 14.12 13 -1 -8 227.52 10.74 13 -1 -8 209.95 11.62 13 1 -8 256.54 11.92 13 -1 -7 49.15 4.10 13 1 -7 59.95 4.09 13 -1 -7 63.20 7.70 13 -1 -7 56.56 5.06 13 -1 -7 46.48 5.68 13 1 -7 65.95 5.91 13 -1 -6 35.51 5.14 13 -1 -6 46.31 4.31 13 1 -6 41.44 3.89 13 -1 -6 47.82 6.83 13 1 -6 41.28 6.29 13 -1 -6 43.03 4.56 13 -1 -6 43.63 4.78 13 1 -6 50.14 5.40 13 -1 -5 62.91 5.09 13 1 -5 60.42 4.85 13 1 -5 64.42 6.99 13 -1 -5 61.92 6.98 13 1 -5 52.28 4.38 13 -1 -5 64.68 5.18 13 -1 -5 61.54 5.19 13 1 -5 58.16 5.49 13 -1 -4 2054.96 59.55 13 1 -4 1976.20 59.03 13 1 -4 2011.76 61.66 13 -1 -4 2105.10 62.00 13 -1 -4 1803.63 58.81 13 1 -4 1849.78 59.66 13 -1 -3 5.53 3.46 13 1 -3 5.82 3.22 13 1 -3 1.82 3.73 13 -1 -3 7.00 3.67 13 1 -3 3.36 2.86 13 -1 -2 324.62 13.64 13 1 -2 322.29 13.13 13 1 -2 333.20 14.47 13 -1 -2 328.79 14.51 13 1 -2 302.46 12.99 13 1 -1 94.45 7.10 13 -1 -1 107.22 7.50 13 1 0 811.90 27.64 13 -1 0 851.19 28.32 13 -1 1 86.03 6.54 13 1 1 93.38 6.31 13 -1 2 316.07 13.52 13 1 2 323.39 13.10 13 -1 3 6.33 3.41 13 1 3 3.71 2.96 13 -1 4 2112.06 64.46 13 1 4 2161.87 64.10 13 -1 5 61.74 5.10 13 1 5 61.30 4.73 13 -1 6 43.03 4.22 13 1 6 42.15 3.92 13 -1 7 55.77 4.25 13 1 7 52.14 3.97 13 3 -14 17.61 2.20 13 3 -13 62.38 4.51 13 3 -12 188.72 9.18 13 3 -11 159.29 10.16 13 -3 -11 150.44 10.07 13 -3 -11 140.39 8.76 13 3 -10 134.64 10.08 13 -3 -10 126.46 9.82 13 -3 -10 121.69 7.74 13 -3 -10 127.28 8.80 13 3 -10 140.97 8.19 13 3 -9 73.67 8.03 13 -3 -9 75.33 7.92 13 -3 -9 70.64 6.34 13 -3 -9 68.92 6.96 13 3 -9 79.38 6.41 13 3 -8 402.94 18.42 13 -3 -8 383.74 18.30 13 -3 -8 377.06 15.90 13 -3 -8 367.22 16.96 13 3 -8 399.74 16.34 13 -3 -7 47.97 4.22 13 3 -7 58.41 3.79 13 3 -7 58.30 6.94 13 -3 -7 52.52 6.82 13 -3 -7 45.83 5.27 13 3 -7 56.95 5.90 13 -3 -6 7.58 3.19 13 3 -6 9.77 2.48 13 3 -6 8.73 4.74 13 -3 -6 11.09 4.79 13 -3 -6 12.69 3.95 13 3 -6 10.75 4.03 13 -3 -5 145.06 8.00 13 3 -5 135.63 6.98 13 3 -5 137.41 9.41 13 -3 -5 145.97 9.72 13 -3 -5 146.91 8.30 13 3 -5 131.55 8.67 13 -3 -4 747.59 25.56 13 3 -4 736.85 24.34 13 3 -4 770.45 27.34 13 -3 -4 710.55 26.81 13 -3 -4 728.41 25.39 13 3 -4 706.77 26.30 13 -3 -3 358.81 14.96 13 3 -3 353.58 13.77 13 3 -3 357.25 15.62 13 -3 -3 370.38 15.75 13 -3 -2 183.67 9.82 13 3 -2 166.70 8.39 13 3 -2 155.67 9.26 13 -3 -2 170.91 9.69 13 3 -1 150.71 8.75 13 -3 -1 149.79 8.83 13 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5 -3 100.18 9.30 13 -5 -2 81.93 6.90 13 5 -2 70.88 5.09 13 -5 -2 58.51 8.34 13 5 -2 58.79 5.67 13 -5 -2 66.93 6.00 -13 5 -2 60.52 7.40 13 -5 -2 84.84 6.22 -13 5 -1 49.19 6.86 13 -5 -1 48.38 7.40 13 5 -1 52.50 4.98 13 -5 -1 58.64 5.18 13 -5 0 344.49 15.03 13 5 0 356.75 13.01 13 5 0 302.00 13.18 13 -5 0 310.77 13.29 -13 5 0 299.69 16.94 13 -5 1 55.65 6.39 13 5 1 59.78 4.76 13 5 1 52.65 4.72 13 -5 1 48.02 4.70 -13 5 1 59.09 7.25 13 -5 2 71.53 6.62 13 5 2 73.84 5.10 -13 5 2 64.81 7.81 13 5 2 60.48 5.07 13 -5 2 54.87 5.05 13 -5 3 126.71 8.19 13 5 3 114.07 6.42 -13 5 3 109.65 9.95 13 5 3 106.86 6.59 13 -5 3 114.26 6.80 13 -5 4 260.87 12.09 13 -5 5 183.27 9.33 13 -5 6 15.22 3.25 13 -7 -11 91.98 4.94 13 7 -10 17.06 2.32 13 -7 -10 15.44 3.27 13 -7 -9 20.80 3.98 -13 7 -9 13.38 2.41 13 7 -9 19.26 2.90 13 -7 -8 120.81 7.47 13 -7 -7 208.18 10.35 13 -7 -6 0.75 3.60 13 7 -6 4.45 3.55 13 -7 -5 91.67 5.99 13 -7 -5 93.67 6.97 13 7 -5 85.11 6.90 13 -7 -4 261.90 11.76 13 -7 -4 278.32 12.39 13 -7 -3 156.48 8.82 13 -7 -3 162.26 8.89 13 -7 -2 18.76 4.34 13 -7 -2 15.49 3.87 13 -7 -1 182.50 9.27 13 -7 0 53.20 5.87 13 -7 0 51.84 4.83 13 -7 1 218.62 10.88 13 -7 1 187.96 9.09 13 -7 2 22.04 4.54 13 -7 2 17.37 3.34 13 -7 3 148.06 8.55 13 -7 3 149.20 7.27 13 -7 4 235.69 10.84 13 -7 4 236.63 9.49 13 -7 5 87.17 5.80 13 -7 6 0.81 2.26 -13 9 -8 72.01 3.14 13 -9 -8 65.04 3.92 13 9 -7 48.02 3.14 -13 9 -6 75.51 4.25 13 9 -6 80.09 4.52 -13 9 -5 156.65 6.88 -13 9 -4 53.74 3.94 13 -9 -3 54.38 4.22 -13 9 -3 62.66 4.20 13 -9 -3 57.01 4.36 13 -9 -2 2.34 2.51 -13 9 -2 4.29 2.17 13 -9 -2 2.81 2.36 -13 9 -1 304.68 11.39 13 -9 -1 322.33 11.63 13 -9 0 38.82 4.02 -13 9 0 33.75 2.93 13 -9 1 349.58 13.41 13 -9 2 4.82 2.61 13 -9 3 71.24 4.72 14 0 -13 0.17 1.79 14 0 -12 141.71 6.87 14 0 -12 133.06 9.27 14 0 -11 1.31 2.77 14 0 -11 2.78 5.09 14 0 -10 494.14 18.07 14 0 -10 453.66 20.83 14 0 -9 0.56 3.12 14 0 -9 0.32 5.58 14 0 -8 962.39 35.34 14 0 -7 -1.23 4.81 14 0 -7 0.74 2.97 14 0 -6 201.04 9.01 14 0 -6 194.25 9.26 14 0 -6 213.27 10.22 14 0 -5 1.00 2.63 14 0 -5 3.38 4.70 14 0 -5 0.89 2.61 14 0 -5 1.23 2.76 14 0 -4 224.10 10.22 14 0 -4 225.30 12.38 14 0 -4 215.58 10.13 14 0 -3 0.16 3.16 14 0 -3 -0.98 3.80 14 0 -2 28.58 4.34 14 0 -2 40.21 5.67 14 0 -1 -0.45 3.51 14 0 0 400.41 15.88 14 0 0 400.69 16.94 14 0 1 1.70 3.51 14 0 2 33.63 4.49 14 0 3 -2.27 3.20 14 0 4 233.63 10.57 14 0 5 0.71 2.68 14 0 6 219.21 9.37 14 0 7 0.96 2.07 14 2 -13 9.17 2.23 14 2 -12 180.56 8.35 14 2 -11 20.54 3.84 14 2 -11 20.86 5.24 14 -2 -11 23.56 5.40 14 2 -10 101.90 8.83 14 -2 -10 103.32 8.99 14 2 -9 107.22 9.52 14 -2 -9 119.28 9.79 14 2 -9 129.31 7.73 14 2 -8 517.98 22.13 14 -2 -8 526.95 22.33 14 -2 -8 477.95 18.89 14 2 -8 552.90 19.83 14 2 -7 102.55 8.86 14 -2 -7 92.52 8.77 14 -2 -7 91.16 6.62 14 2 -7 102.91 7.23 14 -2 -6 235.08 10.17 14 2 -6 232.42 9.55 14 2 -6 236.25 13.30 14 -2 -6 241.84 13.40 14 -2 -6 232.26 10.97 14 2 -6 236.42 11.50 14 -2 -5 6.59 3.15 14 2 -5 10.25 2.83 14 2 -5 8.53 4.60 14 -2 -5 8.52 4.61 14 -2 -5 7.67 3.32 14 2 -5 7.63 3.45 14 -2 -4 193.18 9.68 14 2 -4 189.50 8.96 14 2 -4 210.18 11.66 14 -2 -4 200.35 11.61 14 2 -4 185.74 10.01 14 2 -3 27.94 3.88 14 -2 -3 31.15 4.60 14 2 -3 23.30 4.85 14 -2 -3 26.94 5.06 14 2 -3 23.50 4.12 14 -2 -2 11.41 3.98 14 2 -2 9.78 3.38 14 2 -2 8.75 3.88 14 -2 -2 15.47 4.40 14 2 -2 8.14 3.28 14 2 -1 21.70 4.41 14 -2 -1 24.23 4.66 14 2 -1 17.34 3.54 14 -2 0 407.05 16.34 14 2 0 380.49 15.24 14 2 0 393.94 16.62 14 -2 0 398.93 16.79 14 -2 1 26.24 4.80 14 2 1 27.00 4.20 14 -2 2 15.28 4.21 14 2 2 15.27 3.53 14 -2 3 34.21 4.93 14 2 3 33.80 4.08 14 -2 4 194.31 9.88 14 2 4 211.81 9.38 14 -2 5 12.92 3.37 14 2 5 8.75 2.78 14 -2 6 241.25 10.43 14 2 6 256.81 10.06 14 -2 7 97.53 5.47 14 2 7 101.21 5.13 14 4 -13 8.95 1.57 14 4 -12 169.76 7.49 14 4 -11 38.43 4.03 14 -4 -10 25.31 4.68 14 4 -10 37.71 4.15 14 -4 -9 38.83 5.62 14 -4 -9 51.24 5.18 14 -4 -9 39.37 5.26 14 4 -9 58.08 5.07 14 -4 -8 119.96 8.95 14 -4 -8 133.64 8.17 14 -4 -8 122.42 8.42 14 4 -8 124.54 7.69 14 4 -7 137.30 9.37 14 -4 -7 126.74 9.18 14 -4 -7 128.44 8.23 14 4 -7 151.00 8.73 14 -4 -6 9.96 3.04 14 4 -6 10.88 4.62 14 -4 -6 6.28 4.20 14 -4 -6 12.92 3.96 14 4 -6 13.61 4.07 14 -4 -5 15.26 3.57 14 4 -5 14.97 2.76 14 4 -5 12.91 4.53 14 -4 -5 11.12 4.30 14 -4 -5 9.46 3.77 14 4 -5 17.08 4.26 14 4 -4 277.11 11.14 14 4 -4 269.15 13.36 14 -4 -4 275.52 13.48 14 -4 -4 289.67 12.56 14 4 -4 282.14 13.15 14 4 -3 30.28 3.69 14 -4 -3 32.84 4.80 14 4 -3 28.72 4.93 14 -4 -3 22.27 4.78 14 4 -2 24.93 3.61 14 -4 -2 25.06 4.82 14 4 -2 19.27 4.26 14 -4 -2 20.47 4.32 14 4 -1 38.20 4.89 14 -4 -1 33.62 4.74 14 -4 0 267.41 12.46 14 4 0 273.43 10.94 14 4 0 224.63 11.51 14 -4 0 233.92 11.65 14 -4 1 42.58 5.54 14 4 1 44.65 4.42 14 4 1 39.21 4.72 14 -4 1 33.78 4.55 14 4 2 30.16 3.79 14 -4 2 30.72 4.84 14 4 2 27.52 4.32 14 -4 2 27.33 4.24 14 -4 3 38.58 5.19 14 4 3 34.32 3.85 14 -4 4 270.30 12.37 14 4 4 297.07 11.51 14 -4 5 14.89 3.60 14 4 5 11.71 2.65 14 -4 6 9.20 2.98 14 6 -11 94.00 4.59 14 -6 -10 7.26 2.90 14 -6 -9 133.07 7.56 14 -6 -8 9.85 3.79 14 6 -8 13.87 3.25 14 6 -7 140.69 7.89 14 -6 -6 9.17 4.05 14 6 -6 14.58 3.84 14 -6 -5 7.29 2.96 14 -6 -5 11.70 4.04 14 6 -5 11.49 3.87 14 -6 -4 311.52 12.96 14 -6 -4 326.92 13.78 14 6 -4 302.39 13.87 14 -6 -3 225.22 10.78 14 -6 -3 228.37 10.94 14 -6 -2 18.62 4.30 14 -6 -2 25.18 4.20 14 -6 -1 143.80 8.08 14 -6 0 393.17 16.08 14 -6 0 378.75 15.00 14 -6 1 130.98 8.29 14 -6 1 127.75 7.27 14 -6 2 15.17 4.18 14 -6 3 232.86 11.00 14 -6 4 300.94 12.61 14 -6 5 12.28 3.18 14 -6 6 6.82 2.45 -14 8 -8 101.20 4.46 14 -8 -8 91.15 5.13 14 -8 -7 73.73 5.07 -14 8 -6 62.56 4.25 14 8 -6 66.05 4.46 14 -8 -5 11.21 3.16 14 8 -5 10.30 2.78 14 -8 -4 10.41 2.51 14 -8 -4 5.67 3.05 14 8 -4 10.81 3.12 14 -8 -3 64.65 4.72 14 -8 -3 73.69 5.26 14 -8 -2 30.99 3.78 14 -8 -2 34.09 3.91 14 -8 -1 5.11 2.65 14 -8 0 343.30 13.30 14 -8 0 326.47 12.53 14 -8 1 2.03 2.66 -14 8 1 3.43 1.88 14 -8 1 3.47 2.28 14 -8 2 28.64 3.66 14 -8 2 27.93 2.98 14 -8 3 68.82 4.83 14 -8 4 6.27 2.31 14 10 -2 86.29 3.92 -14 10 -1 66.18 3.35 14 10 -1 59.51 3.30 14 10 0 253.97 8.87 15 1 -12 73.72 4.19 15 1 -11 1.16 2.32 15 1 -11 1.78 4.28 15 -1 -11 5.99 4.06 15 1 -10 244.32 10.46 15 -1 -10 228.29 12.69 15 1 -9 185.13 9.28 15 -1 -9 191.15 11.77 15 -1 -8 171.52 11.50 15 -1 -7 26.69 6.15 15 1 -7 21.94 3.93 15 -1 -6 679.33 22.96 15 1 -6 695.62 22.79 15 -1 -6 768.20 27.82 15 -1 -6 683.87 23.83 15 1 -6 721.56 24.51 15 -1 -5 6.97 2.90 15 1 -5 8.45 2.69 15 -1 -5 12.62 5.26 15 -1 -5 10.98 3.23 15 1 -5 10.94 3.23 15 -1 -4 75.14 5.75 15 1 -4 76.00 5.49 15 -1 -4 79.14 7.73 15 -1 -4 80.45 5.81 15 1 -4 77.02 5.71 15 -1 -3 70.38 5.69 15 1 -3 80.79 5.74 15 -1 -3 59.55 6.68 15 1 -3 64.69 5.17 15 -1 -2 1157.00 36.78 15 1 -2 1175.40 36.41 15 1 -2 1075.99 38.04 15 -1 -2 1086.64 38.33 15 1 -1 144.31 9.30 15 -1 -1 135.47 9.06 15 -1 0 35.01 5.02 15 1 0 31.54 4.50 15 1 0 31.34 5.20 15 -1 0 25.90 5.02 15 -1 1 147.29 8.51 15 1 1 145.15 8.08 15 1 1 143.77 9.30 15 -1 1 153.98 9.62 15 -1 2 1120.79 36.99 15 1 2 1169.62 36.69 15 -1 3 75.31 5.99 15 1 3 71.52 5.65 15 -1 4 86.71 6.08 15 1 4 92.70 5.91 15 -1 5 9.61 3.05 15 1 5 8.89 2.82 15 -1 6 705.59 23.56 15 1 6 738.47 23.42 15 3 -12 69.75 3.90 15 3 -11 97.63 5.50 15 3 -10 575.20 19.22 15 -3 -10 486.35 20.01 15 3 -9 27.86 5.27 15 -3 -9 25.14 5.20 15 3 -9 31.78 3.92 15 3 -8 76.67 7.41 15 -3 -8 77.17 7.52 15 -3 -8 77.42 5.89 15 3 -8 91.14 6.16 15 3 -7 235.56 12.84 15 -3 -7 220.15 12.57 15 -3 -7 238.16 11.03 15 3 -7 252.90 11.20 15 3 -6 535.24 22.03 15 -3 -6 552.59 22.32 15 -3 -6 545.18 20.21 15 3 -6 573.26 20.56 15 -3 -5 12.42 3.26 15 3 -5 18.02 2.79 15 3 -5 14.22 4.60 15 -3 -5 12.58 4.49 15 -3 -5 15.32 3.75 15 3 -5 18.07 4.06 15 -3 -4 116.28 7.02 15 3 -4 96.83 5.83 15 3 -4 105.73 8.29 15 -3 -4 112.76 8.41 15 -3 -4 105.92 7.03 15 3 -4 91.55 6.81 15 -3 -3 76.27 6.12 15 3 -3 65.19 5.04 15 3 -3 74.05 7.01 15 -3 -3 70.17 7.04 15 -3 -3 89.78 6.31 15 3 -3 78.48 6.10 15 -3 -2 773.56 25.53 15 3 -2 719.26 24.05 15 3 -2 711.29 26.01 15 -3 -2 721.81 26.21 15 3 -2 661.22 24.71 15 3 -1 217.92 11.21 15 -3 -1 199.10 10.97 15 3 -1 215.51 10.18 15 -3 0 44.85 5.41 15 3 0 38.76 4.31 15 3 0 40.57 5.24 15 -3 0 32.58 4.93 15 -3 1 269.81 12.11 15 3 1 239.13 10.66 15 3 1 227.35 11.68 15 -3 1 256.61 12.23 15 -3 2 743.42 26.49 15 3 2 792.93 25.53 15 3 2 784.21 27.17 15 -3 2 741.05 27.03 15 -3 3 71.61 5.89 15 3 3 75.23 5.27 15 -3 4 106.01 6.81 15 3 4 102.74 5.91 15 -3 5 14.67 3.27 15 3 5 14.56 2.75 15 -3 6 506.25 18.10 15 3 6 551.33 17.65 15 5 -11 130.78 5.58 15 5 -10 343.70 12.54 15 5 -9 37.38 3.57 15 -5 -8 7.78 3.27 15 5 -8 7.66 2.89 15 -5 -7 84.77 6.21 15 5 -7 78.11 5.71 15 -5 -6 414.90 17.16 15 5 -6 510.82 17.70 15 -5 -5 168.37 7.81 15 5 -5 179.22 9.08 15 -5 -4 69.29 5.32 15 -5 -4 75.64 6.09 15 5 -4 76.18 6.09 15 -5 -3 271.40 11.72 15 -5 -3 231.96 11.55 15 -5 -3 296.10 12.24 15 5 -3 254.00 11.97 15 -5 -2 628.66 21.78 15 -5 -2 665.97 21.87 15 5 -2 591.60 21.84 15 -5 -1 168.25 9.22 15 -5 -1 212.62 9.86 15 -5 0 40.01 5.00 15 5 0 36.38 3.76 15 -5 0 31.69 4.04 15 -5 1 175.68 9.20 15 5 1 181.14 7.92 15 -5 2 631.25 21.31 15 -5 2 536.86 19.99 15 -5 3 262.20 11.11 15 -5 3 215.13 9.99 15 -5 4 75.09 5.38 15 -5 4 56.03 4.59 15 -5 5 165.32 7.61 15 -5 5 133.75 7.05 15 -5 6 467.80 15.70 15 -5 6 445.39 15.80 -15 7 -8 10.96 1.82 15 7 -8 13.74 1.99 15 7 -7 160.13 7.06 15 -7 -6 201.15 9.17 15 7 -6 210.08 8.80 15 -7 -5 57.07 4.91 15 7 -5 59.91 4.65 15 -7 -4 25.97 3.04 15 -7 -4 29.24 4.00 15 7 -4 25.92 3.57 15 -7 -3 367.45 13.79 15 -7 -3 387.14 14.54 15 7 -3 383.26 14.63 15 -7 -2 196.85 8.93 15 -7 -2 197.93 9.13 15 7 -2 190.69 9.27 15 -7 -1 76.43 5.31 15 -7 0 20.71 3.44 15 -7 0 17.67 3.24 15 -7 1 82.38 5.50 15 -7 1 71.56 4.90 15 -7 2 190.69 8.64 15 -7 2 178.63 7.92 15 -7 3 363.43 13.26 15 -7 3 347.80 12.53 15 -7 4 27.70 3.17 15 -7 4 21.67 2.48 15 9 -4 130.55 5.13 15 9 -3 81.92 4.01 15 9 -2 124.77 5.44 15 9 -1 159.59 6.46 15 9 0 3.69 1.60 15 9 1 146.79 5.92 16 0 -11 1.02 3.23 16 0 -10 25.62 4.96 16 0 -9 -1.10 2.13 16 0 -9 0.49 4.51 16 0 -8 99.39 5.75 16 0 -8 119.70 9.09 16 0 -7 -1.33 4.56 16 0 -6 327.53 15.92 16 0 -5 3.13 2.42 16 0 -5 -0.27 4.51 16 0 -4 149.49 7.55 16 0 -4 152.79 10.19 16 0 -4 139.51 7.35 16 0 -3 0.29 2.71 16 0 -3 0.26 4.29 16 0 -2 116.95 7.02 16 0 -2 110.87 8.48 16 0 -1 -0.71 4.08 16 0 0 229.20 10.67 16 0 0 232.21 12.24 16 0 1 0.48 3.12 16 0 1 -2.51 3.94 16 0 2 116.00 6.98 16 0 2 117.41 8.51 16 0 3 2.05 2.89 16 0 4 142.02 7.35 16 0 5 -0.24 2.29 16 0 6 314.62 11.51 16 2 -11 100.61 4.66 16 2 -10 84.35 4.80 16 2 -10 74.02 6.33 16 -2 -10 75.76 6.26 16 2 -9 177.69 8.36 16 2 -9 174.78 10.19 16 -2 -9 193.50 10.53 16 2 -8 80.02 7.43 16 -2 -8 90.26 7.61 16 2 -7 80.59 7.40 16 -2 -7 87.18 7.73 16 2 -7 72.72 5.27 16 2 -6 36.55 5.83 16 -2 -6 41.56 6.09 16 -2 -6 36.12 4.30 16 2 -6 37.66 4.19 16 -2 -5 54.46 4.47 16 2 -5 59.49 4.13 16 2 -5 64.59 6.91 16 -2 -5 52.12 6.56 16 -2 -5 53.53 4.90 16 2 -5 56.26 4.90 16 -2 -4 173.97 8.48 16 2 -4 161.64 7.79 16 2 -4 168.65 10.41 16 -2 -4 182.71 10.82 16 -2 -4 172.67 8.76 16 2 -4 166.47 8.36 16 -2 -3 104.84 6.68 16 2 -3 109.57 6.24 16 2 -3 100.45 8.13 16 -2 -3 106.75 8.33 16 -2 -3 105.77 6.81 16 2 -3 102.95 6.25 16 -2 -2 176.73 8.99 16 2 -2 171.23 8.33 16 2 -2 165.58 10.00 16 -2 -2 160.14 10.01 16 2 -1 324.84 14.60 16 -2 -1 302.35 14.39 16 -2 0 544.91 19.82 16 2 0 551.50 18.98 16 2 0 507.45 20.59 16 -2 0 503.38 20.53 16 -2 1 346.72 14.14 16 2 1 353.47 13.44 16 2 1 344.53 15.04 16 -2 1 301.12 14.69 16 -2 2 189.07 9.46 16 2 2 188.12 8.77 16 2 2 192.50 10.31 16 -2 2 172.44 9.99 16 -2 3 125.96 7.28 16 2 3 106.65 6.34 16 2 3 119.75 7.95 16 -2 3 117.39 7.98 16 -2 4 184.82 9.02 16 2 4 200.40 8.63 16 -2 5 53.83 4.39 16 2 5 53.97 4.04 16 -2 6 38.78 3.38 16 2 6 32.25 2.97 16 4 -10 3.88 1.81 16 -4 -8 291.85 11.57 16 4 -8 333.97 11.62 16 -4 -7 55.36 4.91 16 4 -7 61.52 4.65 16 -4 -6 93.37 6.33 16 4 -6 101.16 6.03 16 -4 -5 16.43 3.00 16 -4 -5 14.41 4.08 16 -4 -5 18.28 3.78 16 4 -5 16.33 3.41 16 -4 -4 94.75 5.81 16 -4 -4 76.58 6.66 16 -4 -4 91.63 6.38 16 4 -4 87.51 5.97 16 -4 -3 39.88 4.36 16 4 -3 36.97 3.52 16 -4 -3 40.37 5.11 16 4 -3 41.81 4.43 16 -4 -2 63.54 5.33 16 4 -2 64.56 4.52 16 4 -2 55.87 5.61 16 -4 -2 58.66 5.75 16 4 -2 54.32 4.89 16 4 -1 21.83 4.32 16 -4 -1 19.91 4.22 16 -4 -1 25.61 4.26 16 4 -1 21.42 3.46 16 -4 0 73.16 5.83 16 4 0 70.75 4.79 16 4 0 59.49 5.53 16 -4 0 63.19 5.65 16 4 1 31.86 3.47 16 -4 1 29.57 4.24 16 4 1 21.23 3.88 16 -4 1 26.79 4.17 16 -4 2 63.07 5.38 16 4 2 64.60 4.48 16 -4 2 53.98 5.06 16 -4 3 31.62 4.05 16 4 3 38.78 3.49 16 -4 3 31.87 4.12 16 -4 4 73.69 5.28 16 -4 4 79.13 5.60 16 -4 5 12.58 2.72 16 -4 5 14.44 3.14 16 -4 6 76.29 4.48 16 -4 6 81.63 5.16 16 -4 7 55.40 4.18 16 -4 8 259.96 9.80 16 -4 9 33.02 2.57 -16 6 -8 68.07 3.60 16 6 -8 78.79 4.01 16 6 -7 88.52 4.78 16 6 -6 33.65 3.28 16 -6 -5 189.26 8.53 16 6 -5 159.92 7.67 16 -6 -4 418.04 15.03 16 -6 -4 467.38 16.42 16 6 -4 454.28 15.94 16 -6 -3 7.13 2.51 16 -6 -3 8.29 3.27 16 6 -3 12.14 2.88 16 -6 -2 127.20 6.73 16 -6 -2 138.06 7.27 16 6 -2 123.75 6.81 16 -6 -1 9.89 3.08 16 6 -1 3.88 2.55 16 -6 0 59.32 4.82 16 -6 0 61.01 4.71 16 6 0 54.42 4.46 16 -6 1 6.86 2.84 16 -6 1 8.57 2.75 16 6 1 6.65 2.44 16 -6 2 134.00 6.81 16 -6 2 118.42 6.27 16 -6 3 10.80 2.67 16 -6 3 9.91 2.48 16 -6 4 415.98 14.37 16 -6 4 411.57 14.11 16 -6 5 142.40 5.96 -16 8 -4 8.90 1.46 16 8 -4 10.90 1.62 -16 8 -3 -0.17 1.16 16 -8 -3 1.72 1.48 16 8 -3 1.30 1.39 -16 8 -2 7.64 1.40 16 -8 -2 5.36 1.81 16 8 -2 7.92 1.78 16 -8 -1 22.46 2.33 16 8 -1 26.23 2.38 16 8 0 17.21 2.00 16 8 1 17.74 1.84 17 1 -10 1.14 2.70 17 -1 -10 2.42 2.64 17 1 -9 87.87 6.64 17 -1 -9 94.90 6.85 17 1 -8 741.77 26.51 17 -1 -8 740.21 26.47 17 1 -7 123.66 8.74 17 -1 -7 134.61 9.07 17 -1 -6 91.06 7.63 17 -1 -5 59.24 4.08 17 1 -5 55.57 3.87 17 -1 -5 61.07 6.60 17 -1 -4 204.73 8.88 17 1 -4 205.62 8.70 17 -1 -4 227.19 11.93 17 -1 -4 202.64 9.18 17 -1 -3 221.59 9.45 17 1 -3 215.61 9.16 17 -1 -3 194.38 11.34 17 -1 -3 200.92 9.35 17 -1 -2 181.83 8.52 17 1 -2 172.67 8.18 17 -1 -1 10.45 4.38 17 -1 0 161.90 8.27 17 1 0 158.21 7.92 17 -1 0 153.44 9.57 17 -1 1 11.89 3.33 17 1 1 11.11 2.89 17 -1 1 13.37 4.42 17 -1 2 193.23 8.90 17 1 2 181.39 8.50 17 -1 2 176.38 10.07 17 -1 3 228.31 10.04 17 1 3 246.85 9.94 17 1 3 229.79 11.55 17 -1 3 231.97 11.55 17 -1 4 237.87 10.05 17 1 4 243.29 9.88 17 1 4 270.30 12.04 17 -1 4 266.31 12.02 17 -1 5 56.65 4.01 17 1 5 61.99 3.95 17 -1 6 70.47 4.09 17 1 6 80.13 4.09 17 3 -9 86.37 4.09 17 -3 -9 55.87 4.48 17 3 -8 356.53 12.57 17 -3 -8 336.21 13.75 17 -3 -7 8.33 3.59 17 3 -6 163.76 9.23 17 -3 -6 164.04 9.33 17 -3 -6 169.90 8.07 17 3 -6 171.69 7.55 17 3 -5 267.83 12.80 17 -3 -5 287.94 13.17 17 -3 -5 303.75 11.89 17 3 -5 285.97 11.10 17 -3 -4 654.23 21.18 17 3 -4 664.82 20.62 17 3 -4 607.14 23.16 17 -3 -4 608.61 23.26 17 -3 -4 665.38 22.07 17 3 -4 613.04 21.03 17 -3 -3 49.70 4.36 17 3 -3 55.37 3.82 17 3 -3 59.33 5.75 17 -3 -3 45.37 5.49 17 -3 -3 45.82 4.54 17 3 -3 41.82 3.71 17 -3 -2 11.72 3.11 17 3 -2 12.49 2.61 17 3 -2 16.12 4.11 17 -3 -2 14.79 4.17 17 -3 -2 13.10 3.41 17 3 -1 97.23 7.07 17 -3 -1 92.27 7.00 17 -3 0 351.61 13.37 17 3 0 344.45 12.43 17 3 0 315.36 13.87 17 -3 1 110.69 6.41 17 3 1 109.14 5.76 17 3 1 92.95 6.67 17 -3 1 88.76 6.65 17 -3 2 15.26 3.22 17 3 2 16.55 2.76 17 3 2 8.74 3.40 17 -3 2 12.34 3.67 17 -3 3 58.83 4.57 17 3 3 53.13 3.86 17 3 3 48.19 4.70 17 -3 3 49.30 4.92 17 -3 4 647.34 21.78 17 3 4 679.24 21.29 17 3 4 673.19 22.87 17 -3 4 660.37 22.96 17 -3 5 286.67 10.93 17 3 5 327.21 12.33 17 -3 5 299.41 12.27 17 -3 6 164.45 7.93 17 -3 7 7.24 2.56 17 -3 8 351.78 12.44 17 -3 9 72.35 3.70 17 5 -8 405.17 13.26 17 -5 -7 474.93 15.95 17 -5 -6 126.11 6.41 17 5 -6 122.42 5.70 17 5 -5 126.47 5.96 17 -5 -4 178.65 7.25 17 5 -4 168.46 7.46 17 -5 -3 119.12 5.96 17 -5 -3 125.16 6.78 17 5 -3 121.63 5.98 17 -5 -2 10.00 2.57 17 -5 -2 10.31 3.07 17 5 -2 7.47 2.24 17 -5 -1 100.37 5.78 17 5 -1 63.71 4.23 17 -5 0 746.99 24.40 17 -5 0 743.64 24.44 17 -5 1 86.46 5.32 17 -5 1 91.03 5.55 17 -5 2 10.92 2.67 17 -5 2 16.72 2.91 17 -5 3 130.40 6.28 17 -5 3 132.07 6.39 17 -5 4 188.94 7.70 17 -5 4 195.79 7.96 17 -5 5 112.70 5.25 17 -5 6 97.10 4.36 -17 7 -4 47.77 2.81 17 -7 -4 51.76 3.28 17 -7 -3 116.07 5.42 17 -7 -2 91.39 4.71 -17 7 -1 94.73 4.29 17 -7 -1 123.15 5.27 17 -7 0 415.36 13.80 17 -7 1 101.47 4.60 18 0 -9 -0.24 2.31 18 0 -8 67.98 5.59 18 0 -7 1.10 3.50 18 0 -6 429.81 17.24 18 0 -5 3.49 3.75 18 0 -4 76.72 4.38 18 0 -4 85.06 6.98 18 0 -3 -1.23 1.96 18 0 -3 1.49 3.83 18 0 -2 412.18 14.31 18 0 -2 369.75 16.30 18 0 -1 1.23 3.74 18 0 0 60.59 4.41 18 0 0 49.89 5.61 18 0 1 1.63 2.28 18 0 1 -0.94 3.52 18 0 2 429.67 15.12 18 0 2 426.13 16.84 18 0 3 2.96 2.17 18 0 3 0.52 3.23 18 0 4 93.34 4.79 18 0 4 78.16 5.95 18 0 5 0.88 1.54 18 0 5 -0.74 2.68 18 0 6 436.29 15.85 18 0 7 2.32 2.31 18 0 8 68.11 4.28 18 0 9 0.28 1.33 18 -2 -8 71.64 4.97 18 2 -7 82.54 5.99 18 -2 -7 94.56 6.33 18 2 -6 374.44 15.01 18 -2 -6 367.26 14.99 18 2 -5 198.93 10.00 18 -2 -5 190.33 10.00 18 -2 -4 23.29 2.74 18 2 -4 28.36 2.60 18 2 -4 29.06 4.63 18 -2 -4 28.31 4.60 18 -2 -3 75.32 4.49 18 2 -3 62.61 3.96 18 2 -3 65.19 6.06 18 -2 -3 67.77 6.13 18 -2 -3 75.93 4.92 18 -2 -2 608.64 20.10 18 2 -2 615.06 19.69 18 2 -2 587.83 21.95 18 -2 -2 551.52 21.76 18 -2 -2 625.17 20.49 18 2 -1 47.28 5.33 18 -2 -1 43.65 5.28 18 -2 -1 57.24 4.52 18 -2 0 31.31 3.48 18 2 0 27.89 3.00 18 2 0 25.66 4.27 18 -2 0 25.57 4.51 18 -2 1 49.66 4.16 18 2 1 59.23 3.99 18 2 1 51.60 5.13 18 -2 1 45.99 5.14 18 -2 2 657.32 21.24 18 2 2 661.55 20.75 18 2 2 619.44 22.35 18 -2 2 603.99 22.39 18 -2 3 65.17 4.39 18 2 3 81.17 4.30 18 2 3 79.15 5.67 18 -2 3 63.52 5.41 18 -2 4 22.31 2.73 18 2 4 24.99 2.54 18 2 4 27.62 3.68 18 -2 4 31.18 3.87 18 2 5 236.30 9.95 18 -2 5 236.40 10.09 18 2 6 468.83 15.71 18 -2 6 422.61 15.58 18 2 7 97.77 5.07 18 -2 7 99.79 5.23 18 -2 8 78.90 4.09 18 -4 -5 14.58 2.59 18 -4 -5 28.60 3.13 18 -4 -4 21.55 3.25 18 -4 -4 38.26 3.57 18 -4 -3 45.81 4.22 18 -4 -3 69.31 4.63 18 -4 -2 306.26 10.29 18 -4 -2 223.71 10.43 18 -4 -1 130.24 6.87 18 -4 0 34.80 3.30 18 -4 0 25.80 3.42 18 -4 0 33.90 3.61 18 -4 1 178.71 7.29 18 -4 1 171.08 7.52 18 -4 2 338.11 11.34 18 -4 2 332.56 11.63 18 -4 3 59.73 4.24 18 -4 3 92.28 4.84 18 -4 4 26.50 2.75 18 -4 5 15.57 2.00 18 -4 6 326.04 10.80 18 -6 -4 74.26 3.82 18 -6 -3 60.19 3.60 18 -6 -2 198.68 7.71 18 -6 -1 47.67 3.40 18 -6 0 1.61 1.74 18 -6 1 42.33 2.95 18 -6 2 160.46 6.11 19 1 -7 10.05 2.36 19 -1 -7 6.21 2.19 19 1 -6 107.76 6.35 19 -1 -6 119.88 6.55 19 1 -5 15.63 3.49 19 -1 -5 12.86 3.24 19 1 -4 28.03 4.07 19 -1 -4 20.96 3.75 19 1 -3 28.97 4.18 19 -1 -3 28.26 4.21 19 -1 -2 250.48 9.04 19 1 -2 248.05 8.87 19 1 -2 234.85 10.84 19 1 -1 6.39 3.40 19 -1 -1 7.46 3.36 19 -1 0 54.65 3.56 19 1 0 55.15 3.45 19 1 0 48.02 4.82 19 -1 0 43.68 4.66 19 -1 0 43.08 3.62 19 -1 1 4.25 1.81 19 1 1 6.65 1.84 19 1 1 2.90 2.88 19 -1 1 3.24 2.97 19 -1 2 229.09 8.64 19 1 2 244.39 8.60 19 1 2 214.43 9.89 19 -1 2 208.65 9.83 19 1 3 26.14 3.55 19 -1 3 27.86 3.53 19 -1 4 22.62 3.26 19 1 4 21.04 3.03 19 1 5 18.03 2.64 19 -1 5 15.27 2.71 19 1 6 127.51 5.94 19 -1 6 139.19 6.07 19 1 7 8.57 1.59 19 -1 7 8.14 1.64 19 -3 -4 28.78 3.24 19 -3 -3 4.37 2.38 19 -3 -3 5.77 2.12 19 -3 -2 177.57 8.68 19 -3 -2 238.29 8.60 19 -3 -1 24.93 3.49 19 -3 -1 35.88 3.25 19 -3 0 131.71 6.73 19 -3 1 24.85 3.25 19 -3 2 182.16 8.34 19 -3 2 224.33 8.27 19 -3 3 4.58 2.04 19 -3 3 6.91 2.00 19 -3 4 33.73 2.84 19 -3 4 40.44 2.91 19 -3 5 30.56 2.38 19 -5 -2 93.40 4.28 19 -5 -1 47.24 2.99 19 -5 0 94.22 4.37 19 -5 1 40.61 2.65 20 0 -4 95.18 5.23 20 0 -3 0.35 2.31 20 0 -2 164.75 7.67 20 0 -1 -2.21 2.35 20 0 0 253.09 10.21 20 0 1 -0.23 2.13 20 0 2 170.17 7.56 20 0 3 0.10 1.90 20 0 4 115.69 5.30 20 -2 -2 89.57 4.80 20 -2 -1 17.01 2.62 20 -2 0 77.02 4.71 20 -2 0 102.45 4.29 20 -2 1 14.49 2.27 20 -2 1 15.16 1.84 20 -2 2 94.26 4.84 20 -2 2 115.75 4.63 0 0 0 0.00 0.00 TITL AlSeO03-2h in Cmc2(1) REM Cmc2(1) (#36, found as Ccm2(1) in ba-c setting) CELL 1.54184 16.239164 10.963654 15.336723 90.0000 90.0000 90.0000 ZERR 37.00 0.000230 0.000147 0.000207 0.0000 0.0000 0.0000 LATT -7 SYMM -x,-y, z+1/2 SYMM x,-y, z+1/2 SYMM -x, y, z SFAC H O Al Se UNIT 37.00 37.00 37.00 37.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58715 loop_ _publcif_info_cif.paper_type ? _publcif_funding_html ; ;