data_ThIOCl _audit_creation_method SHELXL-2014 _chemical_name_systematic ; ? ; _chemical_name_common 'Thorium iodate chlorine' _chemical_melting_point 'N/a' _chemical_formula_moiety 'Cl I5 O19 Th3' _chemical_formula_sum 'Cl I5 O19 Th3' _chemical_formula_weight 1670.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Th' 'Th' -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_H-M_alt 'R -3 :H' _space_group_name_Hall '-R 3' _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' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 9.8117(3) _cell_length_b 9.8117(3) _cell_length_c 33.049(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2755.3(2) _cell_formula_units_Z 6 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1850 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 24.99 _exptl_crystal_description 'Hexagon' _exptl_crystal_colour 'Colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 6.039 _exptl_crystal_F_000 4224 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 32.870 _shelx_estimated_absorpt_T_min 0.110 _shelx_estimated_absorpt_T_max 0.350 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.053 _exptl_absorpt_correction_T_max 0.269 _exptl_absorpt_process_details 'SHELTXPREP' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II ' _diffrn_measurement_method '0.5 wide w/ exposures' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9492 _diffrn_reflns_av_unetI/netI 0.0214 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 2.695 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 1406 _reflns_number_gt 1389 _reflns_threshold_expression 'I > 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 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refined as a 2-component twin. ; _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^)+(0.0076P)^2^+151.3567P] 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 _refine_ls_extinction_coef 0.000324(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1406 _refine_ls_number_parameters 87 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0522 _refine_ls_wR_factor_gt 0.0521 _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_restrained_S_all 1.262 _refine_ls_shift/su_max 0.001 _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 Th1 Th -0.00572(3) 0.76533(3) 0.04869(2) 0.00622(10) Uani 1 1 d . . . . . I1 I -0.31206(6) 0.69892(6) 0.13984(2) 0.01164(13) Uani 1 1 d . . . . . I2 I -0.3333 0.3333 0.06614(3) 0.01086(18) Uani 1 3 d S T P . . I3 I 0.3333 0.6667 0.07079(3) 0.01084(18) Uani 1 3 d S T P . . Cl1 Cl 0.0000 1.0000 0.16635(12) 0.0266(8) Uani 1 3 d S T P . . O1 O 0.0000 1.0000 0.0697(5) 0.043(3) Uani 1 3 d S TU P . . O2 O -0.2085(7) 0.6470(7) 0.10274(17) 0.0164(12) Uani 1 1 d . . . . . O3 O -0.3155(8) 0.8548(8) 0.11201(19) 0.0225(14) Uani 1 1 d . . . . . O4 O -0.1617(7) 0.4827(7) 0.04032(19) 0.0180(13) Uani 1 1 d . . . . . O5 O 0.1753(8) 0.6681(9) 0.0443(2) 0.0248(14) Uani 1 1 d . . . . . O6 O -0.5101(7) 0.5483(8) 0.1311(2) 0.0236(14) Uani 1 1 d . . . . . O7 O -0.0041(11) 0.7690(13) -0.0224(3) 0.056(2) Uani 1 1 d . U . . . 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 Th1 0.00663(14) 0.00644(15) 0.00567(14) 0.00052(9) -0.00015(10) 0.00332(11) I1 0.0133(2) 0.0157(3) 0.0088(2) 0.00477(18) 0.00327(17) 0.0095(2) I2 0.0089(2) 0.0089(2) 0.0148(4) 0.000 0.000 0.00444(12) I3 0.0081(2) 0.0081(2) 0.0164(4) 0.000 0.000 0.00404(12) Cl1 0.0308(12) 0.0308(12) 0.0182(17) 0.000 0.000 0.0154(6) O1 0.032(3) 0.032(3) 0.065(5) 0.000 0.000 0.0160(16) O2 0.021(3) 0.017(3) 0.013(3) 0.004(2) 0.008(2) 0.011(3) O3 0.031(4) 0.027(3) 0.020(3) 0.011(3) 0.008(3) 0.022(3) O4 0.011(3) 0.011(3) 0.029(3) -0.002(3) 0.007(2) 0.003(2) O5 0.016(3) 0.039(4) 0.029(3) -0.009(3) -0.005(3) 0.021(3) O6 0.012(3) 0.022(3) 0.028(4) -0.002(3) -0.006(3) 0.002(3) O7 0.029(3) 0.085(5) 0.029(3) 0.023(3) -0.006(3) 0.011(3) _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 Th1 O7 2.349(8) . ? Th1 O1 2.379(5) . ? Th1 O5 2.404(6) . ? Th1 O7 2.412(9) 11_455 ? Th1 O4 2.422(6) . ? Th1 O7 2.433(9) 12_665 ? Th1 O3 2.457(6) 2_675 ? Th1 O2 2.488(6) . ? Th1 Th1 3.9404(4) 3_465 ? Th1 Th1 3.9404(5) 2_675 ? Th1 Th1 3.9412(5) 11_455 ? Th1 Th1 3.9412(5) 12_665 ? I1 O6 1.781(6) . ? I1 O3 1.799(6) . ? I1 O2 1.820(6) . ? I2 O4 1.801(6) 3_455 ? I2 O4 1.801(6) . ? I2 O4 1.801(6) 2_565 ? I3 O5 1.786(6) . ? I3 O5 1.786(6) 3_565 ? I3 O5 1.786(6) 2_665 ? O1 Th1 2.379(5) 2_675 ? O1 Th1 2.379(5) 3_465 ? O3 Th1 2.457(6) 3_465 ? O7 Th1 2.412(9) 12_665 ? O7 Th1 2.433(9) 11_455 ? 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 O7 Th1 O1 106.3(5) . . ? O7 Th1 O5 86.9(3) . . ? O1 Th1 O5 137.5(2) . . ? O7 Th1 O7 68.8(3) . 11_455 ? O1 Th1 O7 69.7(3) . 11_455 ? O5 Th1 O7 149.5(3) . 11_455 ? O7 Th1 O4 84.2(3) . . ? O1 Th1 O4 146.87(17) . . ? O5 Th1 O4 73.0(2) . . ? O7 Th1 O4 86.0(3) 11_455 . ? O7 Th1 O7 68.4(3) . 12_665 ? O1 Th1 O7 69.3(3) . 12_665 ? O5 Th1 O7 79.2(3) . 12_665 ? O7 Th1 O7 106.8(5) 11_455 12_665 ? O4 Th1 O7 141.8(2) . 12_665 ? O7 Th1 O3 148.1(3) . 2_675 ? O1 Th1 O3 77.5(4) . 2_675 ? O5 Th1 O3 71.5(2) . 2_675 ? O7 Th1 O3 138.0(3) 11_455 2_675 ? O4 Th1 O3 110.3(2) . 2_675 ? O7 Th1 O3 84.3(3) 12_665 2_675 ? O7 Th1 O2 136.3(3) . . ? O1 Th1 O2 82.4(3) . . ? O5 Th1 O2 115.8(2) . . ? O7 Th1 O2 75.0(3) 11_455 . ? O4 Th1 O2 69.4(2) . . ? O7 Th1 O2 148.2(2) 12_665 . ? O3 Th1 O2 75.3(2) 2_675 . ? O7 Th1 Th1 89.6(3) . 3_465 ? O1 Th1 Th1 34.08(17) . 3_465 ? O5 Th1 Th1 168.39(19) . 3_465 ? O7 Th1 Th1 35.8(2) 11_455 3_465 ? O4 Th1 Th1 117.61(14) . 3_465 ? O7 Th1 Th1 89.3(3) 12_665 3_465 ? O3 Th1 Th1 106.86(16) 2_675 3_465 ? O2 Th1 Th1 74.04(14) . 3_465 ? O7 Th1 Th1 89.2(3) . 2_675 ? O1 Th1 Th1 34.08(17) . 2_675 ? O5 Th1 Th1 108.87(18) . 2_675 ? O7 Th1 Th1 89.6(3) 11_455 2_675 ? O4 Th1 Th1 173.08(16) . 2_675 ? O7 Th1 Th1 35.4(2) 12_665 2_675 ? O3 Th1 Th1 76.54(15) 2_675 2_675 ? O2 Th1 Th1 114.59(14) . 2_675 ? Th1 Th1 Th1 60.0 3_465 2_675 ? O7 Th1 Th1 35.2(2) . 11_455 ? O1 Th1 Th1 87.9(3) . 11_455 ? O5 Th1 Th1 119.75(16) . 11_455 ? O7 Th1 Th1 33.6(2) 11_455 11_455 ? O4 Th1 Th1 83.38(16) . 11_455 ? O7 Th1 Th1 88.3(3) 12_665 11_455 ? O3 Th1 Th1 165.12(15) 2_675 11_455 ? O2 Th1 Th1 105.33(14) . 11_455 ? Th1 Th1 Th1 60.007(4) 3_465 11_455 ? Th1 Th1 Th1 90.0 2_675 11_455 ? O7 Th1 Th1 34.6(2) . 12_665 ? O1 Th1 Th1 87.9(3) . 12_665 ? O5 Th1 Th1 80.80(18) . 12_665 ? O7 Th1 Th1 88.3(3) 11_455 12_665 ? O4 Th1 Th1 114.45(15) . 12_665 ? O7 Th1 Th1 33.8(2) 12_665 12_665 ? O3 Th1 Th1 116.34(16) 2_675 12_665 ? O2 Th1 Th1 162.83(14) . 12_665 ? Th1 Th1 Th1 90.0 3_465 12_665 ? Th1 Th1 Th1 60.007(4) 2_675 12_665 ? Th1 Th1 Th1 59.988(9) 11_455 12_665 ? O6 I1 O3 98.4(3) . . ? O6 I1 O2 100.9(3) . . ? O3 I1 O2 98.3(3) . . ? O4 I2 O4 99.4(3) 3_455 . ? O4 I2 O4 99.4(3) 3_455 2_565 ? O4 I2 O4 99.4(3) . 2_565 ? O5 I3 O5 98.1(3) . 3_565 ? O5 I3 O5 98.1(3) . 2_665 ? O5 I3 O5 98.1(3) 3_565 2_665 ? Th1 O1 Th1 111.8(3) . 2_675 ? Th1 O1 Th1 111.8(3) . 3_465 ? Th1 O1 Th1 111.8(3) 2_675 3_465 ? I1 O2 Th1 141.4(3) . . ? I1 O3 Th1 143.1(3) . 3_465 ? I2 O4 Th1 132.5(3) . . ? I3 O5 Th1 142.2(4) . . ? Th1 O7 Th1 111.8(4) . 12_665 ? Th1 O7 Th1 111.0(4) . 11_455 ? Th1 O7 Th1 108.8(4) 12_665 11_455 ? _refine_diff_density_max 3.888 _refine_diff_density_min -2.044 _refine_diff_density_rms 0.310 _shelxl_version_number 2014-3 _shelx_res_file ; TITL save in R-3 CELL 0.71073 9.8117 9.8117 33.0486 90.000 90.000 120.000 ZERR 6.00 0.0003 0.0003 0.0020 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC O CL I TH UNIT 114 6 30 18 TEMP 25 L.S. 40 BOND list 4 acta isor 0.005 0.001 O1 isor 0.005 0.001 O7 twin 1 1 0 0 -1 0 0 0 -1 FMAP 2 PLAN 20 WGHT 0.007600 151.356705 EXTI 0.000324 BASF 0.13677 FVAR 0.02076 TH1 4 -0.005723 0.765328 0.048689 11.00000 0.00663 0.00644 = 0.00567 0.00052 -0.00015 0.00332 I1 3 -0.312060 0.698921 0.139839 11.00000 0.01330 0.01575 = 0.00881 0.00477 0.00327 0.00946 I2 3 -0.333333 0.333333 0.066141 10.33333 0.00888 0.00888 = 0.01480 0.00000 0.00000 0.00444 I3 3 0.333333 0.666667 0.070789 10.33333 0.00808 0.00808 = 0.01636 0.00000 0.00000 0.00404 CL1 2 0.000000 1.000000 0.166351 10.33333 0.03076 0.03076 = 0.01820 0.00000 0.00000 0.01538 O1 1 0.000000 1.000000 0.069717 10.33333 0.03191 0.03191 = 0.06507 0.00000 0.00000 0.01596 O2 1 -0.208535 0.646997 0.102741 11.00000 0.02127 0.01733 = 0.01290 0.00408 0.00809 0.01132 O3 1 -0.315506 0.854800 0.112014 11.00000 0.03089 0.02709 = 0.01998 0.01101 0.00753 0.02224 O4 1 -0.161677 0.482684 0.040316 11.00000 0.01074 0.01144 = 0.02860 -0.00200 0.00661 0.00301 O5 1 0.175343 0.668140 0.044332 11.00000 0.01641 0.03881 = 0.02931 -0.00874 -0.00485 0.02137 O6 1 -0.510054 0.548342 0.131080 11.00000 0.01165 0.02234 = 0.02781 -0.00199 -0.00595 0.00180 O7 1 -0.004103 0.769041 -0.022369 11.00000 0.02918 0.08473 = 0.02937 0.02308 -0.00645 0.01062 HKLF 4 REM save in R-3 REM R1 = 0.0236 for 1389 Fo > 4sig(Fo) and 0.0240 for all 1406 data REM 87 parameters refined using 12 restraints END WGHT 0.0132 196.2489 REM Highest difference peak 3.888, deepest hole -2.044, 1-sigma level 0.310 Q1 1 0.0000 1.0000 0.0519 10.33333 0.05 3.89 Q2 1 -0.3697 0.6333 0.1252 11.00000 0.05 3.72 Q3 1 -0.0041 0.8269 -0.0169 11.00000 0.05 3.13 Q4 1 -0.0058 0.7116 -0.0259 11.00000 0.05 2.44 Q5 1 0.3333 0.6667 0.0494 10.33333 0.05 1.31 Q6 1 0.3333 0.6667 0.1053 10.33333 0.05 1.03 Q7 1 0.0162 0.6870 0.0486 11.00000 0.05 0.90 Q8 1 -0.2776 0.7844 0.1676 11.00000 0.05 0.85 Q9 1 -0.0859 0.6568 0.0488 11.00000 0.05 0.85 Q10 1 -0.1026 1.0259 0.0857 11.00000 0.05 0.79 Q11 1 -0.1004 0.6393 0.0117 11.00000 0.05 0.75 Q12 1 -0.0699 0.4739 0.0009 11.00000 0.05 0.74 Q13 1 0.1055 1.0134 0.1013 11.00000 0.05 0.74 Q14 1 -0.4223 0.7043 0.1015 11.00000 0.05 0.73 Q15 1 -0.0212 0.6082 0.0129 11.00000 0.05 0.73 Q16 1 -0.5507 0.6365 0.1032 11.00000 0.05 0.72 Q17 1 -0.0011 1.1012 0.0471 11.00000 0.05 0.72 Q18 1 -0.2179 0.9218 0.0909 11.00000 0.05 0.70 Q19 1 0.0000 1.0000 0.1408 10.33333 0.05 0.70 Q20 1 0.1718 0.7164 0.0060 11.00000 0.05 0.70 ; _shelx_res_checksum 41390 _shelx_hkl_file ; 1 1 0 8.46 0.43 1 1 0 8.85 0.45 1 1 0 8.07 0.44 1 -2 0 8.52 0.42 -2 1 0 7.24 0.42 -2 1 0 9.33 0.44 2 -1 0 7.83 0.42 -1 -1 0 9.19 0.45 -1 2 0 8.59 0.44 2 -1 0 8.36 0.43 -3 3 0 483.35 23.15 3 0 0 508.68 23.20 0 -3 0 591.80 23.25 -3 3 0 560.53 23.22 3 0 0 439.88 23.09 0 3 0 567.36 23.24 -3 0 0 507.14 23.12 3 -3 0 581.79 23.24 3 -3 0 537.05 23.17 0 3 0 490.11 23.10 -4 2 0 2.38 0.25 -4 2 0 2.37 0.23 2 2 0 2.47 0.24 2 2 0 2.06 0.28 2 -4 0 2.27 0.23 2 2 0 2.64 0.23 4 -2 0 2.35 0.24 -2 4 0 2.40 0.24 4 -2 0 2.58 0.23 -2 4 0 2.24 0.27 -2 -2 0 2.43 0.24 4 -5 0 324.66 14.14 -5 1 0 316.72 14.14 1 4 0 317.72 14.13 -5 1 0 303.71 14.18 4 -5 0 303.32 14.10 1 4 0 326.20 14.10 -1 -4 0 331.35 14.12 -4 5 0 337.18 14.15 -1 -4 0 304.92 14.12 5 -1 0 331.79 14.15 5 -1 0 314.87 14.09 4 1 0 196.53 9.05 1 -5 0 210.11 9.04 -5 4 0 196.09 9.04 4 1 0 195.35 9.05 -5 4 0 216.86 9.09 1 -5 0 212.72 9.00 -1 5 0 199.70 9.03 5 -4 0 202.80 9.00 -4 -1 0 175.14 9.09 -4 -1 0 213.08 9.06 -1 5 0 206.19 9.03 5 -4 0 207.60 9.04 3 -6 0 55.49 2.61 -6 3 0 53.01 2.62 3 3 0 55.75 2.64 -6 3 0 55.60 2.62 3 -6 0 58.35 2.54 3 3 0 51.11 2.70 3 3 0 53.49 2.56 -3 6 0 57.18 2.63 6 -3 0 58.65 2.61 6 -3 0 56.13 2.58 -3 6 0 47.79 2.68 -3 -3 0 54.96 2.62 -6 6 0 250.83 11.07 0 -6 0 257.97 11.01 0 -6 0 258.45 11.06 6 0 0 245.48 11.00 6 0 0 245.75 11.07 6 -6 0 244.89 11.05 -6 0 0 226.65 11.05 6 -6 0 246.12 10.98 0 6 0 246.71 11.04 0 6 0 260.13 11.03 6 -6 0 236.16 11.17 2 5 0 13.09 0.78 -7 2 0 11.55 0.84 2 5 0 12.29 0.83 2 5 0 12.98 0.89 5 -7 0 12.56 0.82 5 -7 0 13.78 0.79 -7 2 0 13.55 0.93 -2 -5 0 12.11 0.83 -2 -5 0 14.72 0.90 -5 7 0 13.60 0.84 7 -2 0 13.53 0.85 7 -2 0 13.41 0.79 5 2 0 4.93 0.55 5 2 0 5.21 0.50 -7 5 0 5.41 0.55 -7 5 0 5.41 0.51 5 2 0 5.25 0.53 2 -7 0 5.99 0.45 2 -7 0 4.95 0.52 -2 7 0 5.65 0.49 -2 7 0 4.96 0.52 7 -5 0 5.34 0.47 7 -5 0 5.24 0.50 7 -8 0 57.34 2.81 1 7 0 64.18 2.89 1 7 0 57.92 2.93 -8 1 0 50.01 3.12 7 -8 0 66.20 2.95 -7 8 0 60.56 2.96 8 -1 0 58.84 2.96 8 -1 0 59.30 2.84 4 4 0 374.67 16.73 4 4 0 339.37 16.94 4 4 0 387.29 16.88 -8 4 0 368.32 16.82 -8 4 0 379.73 16.87 4 -8 0 388.12 16.70 8 -4 0 410.58 16.90 8 -4 0 385.25 16.81 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2.80 2 9 14 52.36 2.94 -10 1 -14 7.84 1.32 1 9 -14 6.48 1.04 10 -1 14 7.32 1.12 -9 10 14 7.24 0.99 4 6 -14 0.82 0.48 -10 4 -14 0.69 0.54 10 -4 14 0.70 0.54 -6 10 14 0.61 0.43 7 3 -14 6.55 0.84 -10 7 -14 9.20 1.04 10 -7 14 7.46 1.06 -3 10 14 5.40 0.88 -10 10 -14 26.05 1.84 10 0 -14 26.88 1.79 0 10 14 26.67 1.93 10 -10 14 27.32 2.04 3 8 -14 35.69 2.15 -11 3 -14 32.80 2.66 -8 11 14 32.58 2.12 11 -3 14 32.27 2.25 6 5 -14 50.67 2.84 -11 6 -14 51.40 3.00 11 -6 14 51.21 2.96 -5 11 14 51.67 2.88 -11 9 -14 0.69 0.63 9 2 -14 0.55 0.54 -2 11 14 2.56 0.70 11 -9 14 1.53 0.70 0 0 -15 157.24 7.29 0 0 -15 153.30 7.30 0 0 15 164.29 7.31 0 0 15 169.32 7.30 -1 2 -15 301.10 12.93 2 -1 -15 286.65 12.73 -1 -1 -15 273.89 12.88 -1 2 -15 274.35 12.73 -1 -1 -15 294.98 12.78 1 -2 15 304.56 12.78 1 1 15 282.77 12.75 1 1 15 285.89 12.89 1 -2 15 307.02 12.91 -2 1 15 275.06 12.69 -2 1 15 264.11 12.77 1 1 15 283.14 12.88 1 1 15 290.92 12.84 -2 1 15 298.35 12.74 1 1 -15 501.34 21.29 -2 1 -15 469.53 21.36 1 -2 -15 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2.52 -6 3 -27 288.80 12.61 3 3 -27 270.91 12.39 -3 6 27 271.08 12.50 6 -3 27 257.68 12.72 -6 6 -27 8.66 1.01 6 0 -27 10.38 0.91 0 6 27 10.96 0.87 6 -6 27 8.19 1.27 0 6 27 8.97 1.25 9 -3 -27 4.95 0.71 -6 9 -27 5.08 0.79 3 6 27 3.62 0.94 3 6 27 6.29 0.94 6 -9 27 6.15 1.13 -7 -1 -27 91.92 4.73 -1 8 -27 87.41 4.72 -8 7 27 84.02 4.35 7 1 27 79.90 4.74 7 1 27 87.72 4.61 2 5 -27 1.59 0.58 -7 2 -27 0.38 0.62 -5 7 27 1.45 0.58 7 -2 27 1.63 0.88 5 2 -27 1.92 0.51 -7 5 -27 1.73 0.60 7 -5 27 1.92 0.92 -2 7 27 2.04 0.67 8 -1 -27 85.23 4.21 -7 8 -27 88.05 4.39 7 -8 27 85.95 4.68 1 7 27 80.55 4.62 1 7 27 89.85 4.35 1 7 -27 32.55 2.20 -8 1 -27 34.66 2.44 -7 8 27 30.05 2.06 8 -1 27 29.74 2.50 -8 4 -27 24.70 1.90 4 4 -27 20.74 1.58 -4 8 27 21.60 1.78 8 -4 27 22.21 2.04 7 1 -27 26.43 1.72 -8 7 -27 26.97 1.89 8 -7 27 24.76 2.22 -1 8 27 27.70 2.15 3 6 -27 46.97 2.79 -9 3 -27 50.47 3.18 9 -3 27 43.71 3.25 -6 9 27 48.75 2.89 6 3 -27 28.43 1.91 -9 6 -27 32.12 2.19 9 -6 27 28.45 2.51 -3 9 27 30.72 2.28 0 1 -28 66.17 3.44 1 -1 -28 69.06 3.49 -1 0 -28 71.98 3.56 0 1 -28 66.42 3.54 0 -1 28 78.53 3.54 -1 1 28 68.60 3.47 -1 1 28 70.90 3.54 -1 1 28 72.44 3.52 1 0 28 71.24 3.64 1 0 28 67.47 3.49 -1 1 28 71.94 3.51 0 -1 28 73.12 3.45 -1 3 -28 85.80 4.10 -1 3 -28 81.01 3.93 3 -2 -28 87.67 3.91 1 -3 28 77.43 3.93 2 1 28 87.05 4.06 -3 2 28 72.44 3.85 -3 2 28 78.14 3.88 -3 2 28 85.42 3.91 2 1 28 67.61 4.06 -2 2 -28 9.70 0.91 2 0 -28 10.14 0.91 -2 0 28 11.74 0.81 0 2 28 9.64 0.88 2 -2 28 9.51 1.00 0 2 28 7.07 0.88 0 2 28 9.42 0.92 -2 0 28 8.44 0.74 5 -3 -28 116.44 5.35 -2 5 -28 109.23 5.34 -2 5 -28 112.89 5.61 -5 3 28 107.16 5.28 -5 3 28 114.35 5.31 -5 3 28 122.43 5.32 3 2 28 107.93 5.63 3 2 28 118.55 5.62 -3 1 -28 91.92 4.49 1 2 -28 87.66 4.47 -2 3 28 80.87 4.37 3 -1 28 90.83 4.63 -2 3 28 100.46 4.31 -1 -2 28 88.91 4.24 -2 3 28 85.71 4.31 -1 -2 28 93.00 4.21 4 -1 -28 9.21 0.87 -3 4 -28 9.58 1.07 -3 4 -28 10.14 0.95 1 3 28 9.62 1.19 -4 1 28 9.79 0.71 3 -4 28 10.01 1.08 -4 1 28 11.27 0.76 1 3 28 9.21 1.00 -3 7 -28 1.77 0.50 -3 7 -28 0.85 0.64 7 -4 -28 1.94 0.50 4 3 28 2.61 0.76 -7 4 28 1.64 0.42 4 3 28 1.00 0.64 0 4 -28 90.71 4.71 -4 0 -28 96.99 4.72 0 4 -28 93.08 4.41 4 0 28 93.54 4.62 -4 4 28 93.72 4.32 0 -4 28 94.81 4.37 4 0 28 84.60 4.79 -4 4 28 100.37 4.39 -4 4 28 86.49 4.49 3 1 -28 23.18 1.47 -4 3 -28 23.32 1.54 -1 4 28 21.30 1.52 -3 -1 28 19.84 1.10 -1 4 28 22.88 1.32 -3 -1 28 19.50 1.37 -1 4 28 20.42 1.34 4 -3 28 21.82 1.89 -4 6 -28 9.46 1.14 -4 6 -28 8.77 0.89 6 -2 -28 10.78 0.87 2 4 28 9.56 1.03 2 4 28 8.14 1.08 -6 2 28 6.35 0.63 4 -6 28 7.57 1.12 -4 9 -28 86.31 4.32 -4 9 -28 95.21 4.81 5 4 28 78.64 4.63 5 4 28 89.07 4.80 -1 6 -28 0.88 0.41 -5 -1 -28 0.89 0.60 -1 6 -28 0.07 0.62 5 1 28 2.45 0.73 5 1 28 0.42 0.45 -6 5 28 1.26 0.50 -6 5 28 1.32 0.46 2 3 -28 10.52 1.02 -5 2 -28 11.37 1.15 5 -2 28 8.12 1.24 -3 5 28 9.51 0.72 -2 -3 28 9.28 0.60 -3 5 28 10.03 0.76 -3 5 28 9.54 1.00 5 0 -28 191.88 8.80 -5 5 -28 194.26 8.92 0 5 28 197.05 8.78 5 -5 28 196.88 9.17 0 5 28 179.12 9.05 -5 8 -28 33.09 2.28 -5 8 -28 27.80 1.87 8 -3 -28 29.46 1.76 3 5 28 27.84 2.27 5 -8 28 34.08 2.27 3 5 28 30.67 2.05 -2 8 -28 0.43 0.70 -2 8 -28 1.66 0.54 6 2 28 1.60 0.88 -8 6 28 0.91 0.52 6 2 28 1.70 0.76 -6 1 -28 116.16 5.71 1 5 -28 114.10 5.61 6 -1 28 109.28 5.87 -6 4 -28 14.11 1.22 4 2 -28 14.05 1.13 -2 6 28 12.58 0.87 6 -4 28 14.85 1.51 -2 6 28 12.99 1.31 -6 7 -28 107.76 5.23 7 -1 -28 104.45 5.06 1 6 28 104.66 5.09 1 6 28 100.37 5.46 6 -7 28 113.62 5.56 0 7 -28 15.22 1.57 -7 0 -28 19.38 1.66 -7 7 28 12.54 1.36 7 0 28 16.11 1.55 7 0 28 14.88 1.81 -7 3 -28 3.32 0.80 3 4 -28 2.35 0.59 7 -3 28 3.05 0.96 -4 7 28 2.48 0.68 6 1 -28 44.22 2.43 -7 6 -28 44.56 2.58 7 -6 28 44.21 2.85 -1 7 28 41.72 2.71 -7 9 -28 12.85 1.40 9 -2 -28 13.76 1.22 7 -9 28 17.98 1.83 2 7 28 10.89 1.82 2 6 -28 36.37 2.34 -8 2 -28 39.26 2.57 -6 8 28 35.26 2.31 8 -2 28 35.48 2.72 5 3 -28 91.26 4.55 -8 5 -28 91.22 4.72 -3 8 28 91.07 4.79 8 -5 28 89.39 5.04 8 0 -28 114.26 5.48 -8 8 -28 120.89 5.70 8 -8 28 109.50 5.97 0 8 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17.88 1.37 5 -2 -29 15.84 1.14 2 3 29 16.46 1.40 2 3 29 15.86 1.34 3 -5 29 15.10 1.38 -5 2 29 13.75 0.97 6 -4 -29 0.57 0.44 -2 6 -29 0.66 0.64 -2 6 -29 0.57 0.42 4 2 29 1.26 0.67 -6 4 29 1.06 0.41 4 2 29 1.22 0.61 1 3 -29 9.46 1.05 1 3 -29 8.89 0.75 -4 1 -29 10.43 1.08 -1 -3 29 9.39 0.71 -3 4 29 9.47 0.82 -3 4 29 7.64 0.89 -1 -3 29 9.32 0.76 -3 4 29 7.23 0.77 -4 4 -29 84.21 4.26 4 0 -29 85.85 4.17 4 -4 29 92.00 4.49 0 4 29 80.57 4.16 -4 0 29 81.61 3.86 0 4 29 83.80 4.12 0 4 29 87.51 4.40 -4 7 -29 8.26 1.19 -4 7 -29 9.00 1.01 7 -3 -29 8.28 0.91 3 4 29 6.87 1.19 3 4 29 7.36 1.10 4 -7 29 8.17 1.11 -3 8 -29 21.78 1.87 -3 8 -29 18.58 1.71 5 3 29 20.84 1.91 -8 5 29 20.36 1.63 5 3 29 21.86 1.85 0 5 -29 113.13 5.70 0 5 -29 112.70 5.32 -5 0 -29 120.13 5.70 5 0 29 104.54 5.82 -5 5 29 113.10 5.49 5 0 29 119.13 5.63 3 2 -29 22.03 1.51 -5 3 -29 21.66 1.61 -2 5 29 21.88 1.28 -2 5 29 21.19 1.63 5 -3 29 20.68 1.73 6 -1 -29 0.48 0.38 -5 6 -29 0.55 0.47 1 5 29 0.76 0.48 5 -6 29 0.00 0.60 1 5 29 -0.14 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9 -5 29 85.32 4.95 -4 9 29 84.95 4.64 0 0 30 57.44 2.92 0 0 30 57.01 3.01 -1 2 -30 12.63 1.09 2 -1 -30 13.00 1.04 -1 2 -30 12.77 1.05 -2 1 30 13.16 1.00 1 -2 30 13.14 1.15 1 1 30 13.95 1.11 -2 1 30 13.54 1.00 1 1 30 12.03 1.18 -2 1 -30 140.03 6.51 1 1 -30 131.31 6.50 -1 2 30 142.60 6.43 -1 2 30 131.88 6.45 -1 -1 30 137.82 6.33 -1 -1 30 147.19 6.40 -1 2 30 133.82 6.49 2 -1 30 134.20 6.61 4 -2 -30 300.91 13.09 -2 4 -30 306.54 13.31 -2 4 -30 288.97 13.12 -4 2 30 305.45 13.29 -4 2 30 306.76 13.04 2 2 30 298.08 13.28 2 2 30 248.56 13.24 -4 2 30 269.40 12.98 2 -4 30 283.92 13.29 -3 0 -30 42.93 3.15 0 3 -30 42.02 2.49 0 3 -30 48.62 2.27 -3 3 30 40.76 2.23 0 -3 30 41.51 2.24 3 0 30 39.95 2.56 -3 3 30 36.88 2.28 -3 3 30 44.53 2.26 -3 3 -30 39.17 2.21 3 0 -30 36.93 2.14 0 3 30 39.09 2.10 3 -3 30 39.68 2.34 0 3 30 37.63 2.25 -3 0 30 31.86 1.88 -3 6 -30 120.26 5.81 -3 6 -30 115.54 5.53 6 -3 -30 114.45 5.49 3 -6 30 113.80 5.79 -6 3 30 110.77 5.38 3 3 30 122.95 5.85 -1 5 -30 75.23 3.68 5 -4 -30 78.83 3.58 -4 -1 -30 80.71 4.01 -1 5 -30 76.66 3.99 -5 4 30 74.01 3.57 4 1 30 72.28 3.87 -5 4 30 71.22 3.69 4 1 30 64.24 4.03 -4 2 -30 2.60 0.59 -2 4 30 2.51 0.52 4 -2 30 2.21 0.67 -2 -2 30 2.93 0.45 -2 -2 30 3.17 0.43 -2 4 30 2.42 0.63 -2 4 30 3.78 0.51 5 -1 -30 104.22 4.81 4 -5 30 106.16 5.13 1 4 30 93.43 4.87 1 4 30 101.56 5.09 -5 1 30 91.73 4.70 -4 8 -30 109.06 5.53 -4 8 -30 108.91 5.22 4 -8 30 111.61 5.56 4 4 30 103.15 5.55 4 4 30 101.89 5.49 -2 7 -30 157.15 7.38 -2 7 -30 167.06 7.83 5 2 30 152.51 7.85 5 2 30 160.35 7.73 -7 5 30 159.16 7.41 1 4 -30 2.12 0.64 -5 1 -30 1.55 0.64 1 4 -30 2.12 0.42 5 -1 30 4.27 0.97 -4 5 30 1.04 0.54 -1 -4 30 2.87 0.41 -4 5 30 2.14 0.45 -5 4 -30 3.70 0.71 4 1 -30 4.24 0.71 -1 5 30 3.34 0.52 -1 5 30 3.00 0.74 5 -4 30 2.69 0.74 7 -2 -30 182.28 8.48 -5 7 -30 185.42 8.63 5 -7 30 192.16 8.94 2 5 30 178.35 8.66 2 5 30 185.34 8.93 -6 0 -30 72.35 3.77 0 6 -30 67.70 3.79 6 0 30 60.65 3.92 -6 6 30 67.07 3.53 6 0 30 67.55 3.67 -6 3 -30 271.41 11.96 3 3 -30 263.35 11.78 6 -3 30 242.37 12.07 -3 6 30 246.23 11.84 6 0 -30 69.99 3.54 -6 6 -30 68.58 3.67 6 -6 30 74.01 3.97 0 6 30 68.44 3.47 0 6 30 68.55 3.89 -1 8 -30 11.95 1.70 7 1 30 10.04 1.67 -8 7 30 10.92 1.34 7 1 30 14.59 1.57 2 5 -30 7.85 1.17 -7 2 -30 9.08 1.29 -5 7 30 7.82 1.08 7 -2 30 8.18 1.40 -7 5 -30 7.97 1.17 5 2 -30 7.47 1.00 7 -5 30 7.31 1.22 -2 7 30 9.68 1.35 8 -1 -30 1.80 0.58 -7 8 -30 2.21 0.74 1 7 30 1.21 0.87 7 -8 30 2.54 0.91 -8 1 -30 17.11 1.83 1 7 -30 17.99 1.68 -7 8 30 16.78 1.59 8 -1 30 12.06 1.81 -8 4 -30 14.29 1.55 4 4 -30 10.61 1.23 -4 8 30 11.86 1.50 8 -4 30 10.54 1.72 7 1 -30 27.62 1.78 -8 7 -30 27.57 1.99 8 -7 30 24.75 2.24 -1 8 30 22.85 2.18 0 1 -31 99.42 4.90 -1 1 31 100.59 4.89 1 0 31 101.61 4.85 0 -1 31 97.06 4.92 0 -1 31 100.58 4.78 1 0 31 103.47 4.99 -1 1 31 102.25 4.86 -1 3 -31 3.42 0.71 3 -2 -31 4.41 0.67 -1 3 -31 4.53 0.69 -3 2 31 3.00 0.53 -3 2 31 3.22 0.53 2 1 31 2.44 0.70 2 1 31 3.66 0.78 -3 2 31 2.56 0.54 -3 2 31 2.45 0.60 2 0 -31 15.00 1.14 -2 2 -31 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