#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:05:04 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297648 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023384.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023384 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Sr3 Sn O' _chemical_formula_sum 'O Sn Sr3' _chemical_formula_weight 397.55 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P m -3 m' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 5.1394(18) _cell_length_b 5.1394(18) _cell_length_c 5.1394(18) _cell_measurement_reflns_used 899 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 37.07 _cell_measurement_theta_min 3.96 _cell_volume 135.75(8) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXL (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'SMART APEX II, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2627 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.785 _diffrn_reflns_theta_min 3.965 _exptl_absorpt_coefficient_mu 33.696 _exptl_absorpt_correction_T_max 0.167 _exptl_absorpt_correction_T_min 0.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour 'dark grey metallic' _exptl_crystal_density_diffrn 4.863 _exptl_crystal_description block _exptl_crystal_F_000 172 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.495 _refine_diff_density_min -0.434 _refine_ls_extinction_coef 0.104(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.358 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 99 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.358 _refine_ls_R_factor_all 0.0102 _refine_ls_R_factor_gt 0.0099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+0.0362P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0347 _reflns_number_gt 98 _reflns_number_total 99 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Sr3SnO_295K _cod_depositor_comments 'Adding Fobs data.' _cod_original_cell_volume 135.75(14) _cod_database_code 2023384 _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. ; _shelx_estimated_absorpt_t_min 0.134 _shelx_estimated_absorpt_t_max 0.431 _shelx_hkl_file ; -1 0 0 46.6871 2.5556 1 -1 0 0 49.0836 2.8717 2 0 -1 0 54.1789 3.0470 1 0 0 -1 48.0343 2.5946 1 0 0 -1 48.9523 2.4708 3 0 0 1 55.3040 3.2175 2 0 1 0 50.1426 2.6552 2 0 1 0 50.9487 2.6581 3 1 0 0 51.1140 2.5054 3 -1 -1 0 332.675 17.312 1 -1 0 -1 356.082 17.017 1 -1 0 1 389.733 16.872 1 -1 0 1 337.792 17.912 2 -1 1 0 375.954 16.921 1 -1 1 0 377.035 17.782 2 -1 1 0 367.961 16.136 3 0 -1 -1 342.699 17.049 1 0 -1 1 395.669 17.710 2 0 1 -1 377.925 17.110 1 0 1 -1 333.595 16.209 3 0 1 1 354.197 18.082 2 0 1 1 368.929 16.059 3 1 0 -1 368.788 16.210 3 1 0 1 364.913 17.971 2 1 1 0 350.995 16.159 3 -1 -1 -1 8511.96 377.83 1 -1 -1 1 9504.89 377.63 1 -1 -1 1 9055.64 390.76 2 -1 1 -1 7735.35 376.56 1 -1 1 -1 8613.29 390.97 2 -1 1 -1 9303.34 357.43 3 -1 1 1 7541.80 389.17 2 -1 1 1 7898.03 357.08 3 1 -1 -1 7403.83 375.97 1 1 1 -1 7588.41 357.00 3 1 1 1 7299.96 389.07 2 1 1 1 8384.43 356.53 3 -2 0 0 9749.06 426.92 1 -2 0 0 9999.99 441.87 2 0 0 -2 8752.49 426.40 1 0 0 -2 9096.13 403.76 3 0 0 2 8502.30 440.64 2 0 2 0 9468.25 441.92 2 0 2 0 9808.47 404.76 3 2 0 0 9164.75 403.92 3 -2 0 -1 27.0901 2.3247 1 -2 0 -1 21.6146 2.4762 2 -2 0 1 31.8283 1.9866 1 -2 0 1 33.0359 2.9136 2 -1 -2 0 28.1261 2.9780 1 -1 2 0 31.6830 2.5769 2 0 -1 -2 30.7416 2.2883 1 0 -1 -2 32.9551 2.1490 3 0 -1 2 32.7810 2.8752 2 0 1 -2 30.5903 2.3848 1 0 1 -2 27.9649 2.3145 3 0 1 2 28.2719 3.1634 2 1 -2 0 30.3950 2.5996 1 1 2 0 38.2513 2.3339 2 1 2 0 31.7202 2.5273 3 2 0 -1 35.4345 2.4138 3 2 0 1 32.8856 1.8552 3 -2 1 0 32.5852 2.1133 1 -2 1 0 33.1350 2.8284 2 -2 1 0 36.2683 2.2733 3 -1 0 -2 31.9909 2.4626 1 -1 0 -2 42.0429 1.8445 3 -1 0 2 27.7581 2.8201 2 0 -2 -1 27.7253 2.5243 1 0 -2 1 30.2945 2.7912 1 0 -2 1 36.3672 1.9714 2 0 2 -1 30.2773 2.5528 3 0 2 1 38.8964 3.0657 2 0 2 1 33.1046 2.3643 3 1 0 -2 30.2987 1.9997 1 1 0 -2 33.0939 2.4444 3 1 0 2 41.5918 3.4864 2 2 1 0 34.8245 2.3364 3 -2 -1 -1 222.166 12.225 1 -2 -1 1 230.551 12.288 1 -2 -1 1 247.293 12.552 2 -2 1 -1 251.495 11.940 1 -2 1 -1 244.312 12.727 2 -2 1 -1 254.701 11.124 3 -2 1 1 218.597 12.955 2 -1 -2 -1 223.284 12.487 1 -1 -2 1 248.439 12.746 1 -1 -2 1 247.246 11.881 2 -1 -1 -2 223.848 12.103 1 -1 -1 2 222.124 12.527 2 -1 1 -2 247.918 12.020 1 -1 1 -2 256.713 11.312 3 -1 1 2 240.100 13.375 2 -1 2 -1 250.219 12.210 1 -1 2 -1 265.142 12.280 2 -1 2 -1 248.398 11.585 3 -1 2 1 242.587 13.054 2 -1 2 1 253.348 11.520 3 1 -2 -1 232.058 12.024 1 1 -1 -2 246.343 11.526 1 1 -1 -2 256.206 11.514 3 1 -1 2 250.417 12.963 2 1 1 -2 242.781 11.999 1 1 1 -2 248.327 11.730 3 1 1 2 266.142 13.501 2 1 1 2 257.118 10.888 3 1 2 -1 231.175 11.700 3 1 2 1 254.388 12.867 2 1 2 1 251.717 11.379 3 2 1 -1 248.563 11.616 3 2 1 1 245.862 12.888 2 2 1 1 241.778 11.073 3 -2 -2 0 8307.54 360.03 1 -2 -2 0 7928.79 372.18 2 -2 0 -2 8077.53 360.78 1 -2 0 2 8664.87 360.11 1 -2 0 2 8233.44 372.96 2 -2 2 0 7331.22 360.50 1 -2 2 0 7916.13 372.62 2 -2 2 0 8135.72 342.33 3 0 -2 -2 7585.96 359.18 1 0 -2 2 7626.24 373.05 2 0 2 -2 7890.73 359.38 1 0 2 -2 7650.58 340.37 3 0 2 2 7653.08 373.14 2 0 2 2 7709.15 341.56 3 2 0 -2 7643.94 340.26 3 2 0 2 7867.61 373.07 2 2 2 0 7633.11 340.18 3 -2 -2 -1 27.3668 3.1882 1 -2 -2 1 32.1293 3.4194 1 -2 -2 1 30.4335 2.6258 2 -2 -1 -2 23.3896 2.8070 1 -2 -1 2 36.8765 2.9449 1 -2 -1 2 27.4215 2.8298 2 -2 1 -2 28.6787 2.5746 1 -2 1 -2 33.9957 2.0078 3 -2 1 2 29.5558 3.5966 2 -2 2 -1 28.0523 2.4671 1 -2 2 -1 32.5348 2.8991 2 -2 2 1 29.9881 3.3932 2 -2 2 1 31.1956 2.5714 3 -1 -2 -2 34.0710 3.0992 1 -1 -2 2 32.0225 2.9941 1 -1 -2 2 31.8725 2.5835 2 -1 2 -2 28.8499 2.6323 1 -1 2 -2 29.7199 2.7005 3 -1 2 2 31.4970 3.8315 2 -1 2 2 28.6256 2.4678 3 1 -2 -2 30.6641 2.4480 1 1 -2 2 39.5918 3.1125 2 1 2 -2 30.0004 2.9563 3 1 2 2 27.7909 3.3583 2 1 2 2 31.9120 2.3060 3 2 -2 -1 27.5802 2.2820 1 2 -1 -2 30.2577 2.6676 3 2 -1 2 27.9994 3.1286 2 2 1 -2 30.6513 2.7353 3 2 1 2 37.4356 3.6330 2 2 2 -1 33.6567 2.9077 3 2 2 1 27.2426 3.0546 2 2 2 1 31.6623 2.4465 3 -2 -2 -2 7287.23 312.06 1 -2 -2 2 7083.22 311.87 1 -2 -2 2 7187.95 323.47 2 -2 2 -2 6664.27 311.29 1 -2 2 -2 6959.05 295.81 3 -2 2 2 6552.25 323.88 2 2 -2 -2 6367.52 311.00 1 2 -2 -2 6708.21 295.03 3 2 -2 2 6905.19 323.14 2 2 2 -2 6625.37 295.30 3 2 2 2 6817.65 323.66 2 2 2 2 6662.83 295.27 3 -3 0 0 59.5651 3.4968 1 -3 0 0 47.8363 4.2314 2 0 -3 0 51.8758 4.3730 1 0 0 -3 52.6582 3.5227 1 0 0 -3 56.1403 3.4073 3 0 0 3 54.8767 4.8239 2 0 3 0 63.2732 3.2573 2 0 3 0 39.1920 3.6393 3 3 0 0 55.5598 3.4362 3 -3 0 -1 143.973 7.872 1 -3 0 -1 154.655 8.716 2 -3 0 1 148.457 7.377 1 -3 0 1 151.387 8.873 2 -1 -3 0 141.625 8.885 1 -1 3 0 154.602 8.043 2 -1 3 0 146.126 7.882 3 0 -1 -3 156.126 7.817 1 0 -1 -3 153.560 7.412 3 0 -1 3 135.192 8.680 2 0 1 -3 146.009 7.792 1 0 1 -3 147.042 7.701 3 0 1 3 152.116 9.353 2 1 -3 0 139.344 8.392 1 1 3 0 149.148 7.690 2 1 3 0 155.107 8.046 3 3 0 -1 153.737 7.768 3 3 0 1 154.207 7.127 3 0 3 1 152.580 7.818 3 1 0 -3 139.792 7.415 1 1 0 -3 165.625 7.761 3 1 0 3 135.675 9.266 2 3 -1 0 148.704 7.457 3 3 1 0 145.793 7.469 3 0 3 1 141.943 8.580 2 -1 0 -3 152.747 7.029 3 -1 0 3 143.145 9.078 2 0 -3 -1 138.505 8.531 1 0 -3 1 136.335 8.576 1 0 3 -1 149.474 8.069 3 -3 1 0 149.180 7.462 1 -3 1 0 149.838 8.808 2 -1 0 -3 163.573 8.127 1 -3 -1 0 156.264 8.718 2 -3 -1 0 138.322 8.160 1 -1 -1 3 5952.48 297.90 2 -1 -1 -3 6626.24 272.11 3 -1 3 1 6368.08 272.04 3 1 3 -1 6184.15 272.30 3 1 3 1 6566.07 297.89 2 1 3 1 6559.26 272.05 3 1 -1 -3 6146.27 271.92 3 1 -1 3 5706.19 298.27 2 1 1 -3 6409.42 286.91 1 1 1 -3 5662.23 272.04 3 1 1 3 6177.94 298.84 2 1 -1 -3 6494.15 287.62 1 3 -1 -1 6386.80 271.98 3 3 -1 1 6226.31 271.47 3 3 1 -1 6309.83 271.98 3 3 1 1 6176.82 272.15 3 1 -3 -1 6350.98 287.41 1 1 -3 1 6285.74 287.56 1 -3 -1 -1 6419.02 287.45 1 -3 -1 -1 6148.80 297.89 2 -3 -1 1 6088.65 287.26 1 -3 -1 1 6327.53 297.76 2 -3 1 -1 6304.38 286.89 1 -3 1 -1 6473.06 298.13 2 -3 1 1 6641.02 287.08 1 -3 1 1 6282.28 298.40 2 -1 -3 1 6595.79 287.94 1 -1 -1 -3 6352.92 287.16 1 -1 3 -1 6273.12 272.16 3 -1 3 1 5978.47 298.09 2 -1 1 -3 6044.85 287.01 1 -1 1 -3 6208.24 271.71 3 -1 1 3 6274.55 298.85 2 -1 3 -1 6683.67 297.23 2 3 0 2 45.3753 4.4658 2 3 0 2 47.1950 2.3534 3 3 0 -2 47.5557 3.7147 3 -2 3 0 36.8943 3.5783 2 -2 3 0 42.3114 3.4250 3 0 -2 -3 44.1413 3.4875 1 0 -2 -3 44.6105 3.2469 3 0 -2 3 45.5493 3.8396 2 0 2 -3 40.8151 3.4916 1 0 2 -3 45.5179 3.7214 3 0 2 3 41.6837 4.5712 2 2 -3 0 43.4097 3.6777 1 2 3 0 52.3308 3.5435 2 2 3 0 42.1368 3.5233 3 -3 0 -2 45.0008 3.6568 1 -3 0 2 48.5686 2.5655 1 -3 0 2 43.7263 4.3438 2 -2 -3 0 44.2083 4.5870 1 3 2 0 38.9884 3.2978 3 -2 0 -3 42.1583 3.5676 1 -2 0 3 47.8744 3.1725 1 -2 0 3 48.5297 4.5837 2 0 -3 -2 43.0417 3.7458 1 0 -3 2 42.9920 4.0520 1 0 -3 2 43.6580 2.7793 2 0 3 -2 45.1077 3.8224 3 0 3 2 41.2299 4.3357 2 0 3 2 49.1165 3.4265 3 2 0 -3 38.8644 3.4310 3 2 0 3 53.7238 5.0510 2 -3 -2 0 51.3790 4.5510 1 -3 -2 0 37.0765 3.5918 2 -3 2 0 47.6806 3.2991 1 -3 2 0 45.0681 4.1487 2 -3 2 0 46.2616 3.4775 3 -1 2 3 129.975 9.046 2 -3 2 -1 129.650 6.582 3 3 2 1 129.413 7.925 2 1 -2 3 126.729 8.042 2 1 2 -3 123.624 7.315 1 1 2 -3 135.497 7.538 3 -2 1 -3 119.322 7.233 1 -2 1 -3 135.271 6.076 3 2 3 -1 130.576 7.434 3 2 -1 -3 127.118 6.069 1 2 -1 -3 130.034 7.234 3 -3 -1 -2 117.899 7.526 1 3 -1 2 126.552 8.321 2 3 -1 2 135.702 6.110 3 3 1 -2 133.416 7.242 3 3 -2 -1 117.571 6.941 3 -3 2 -1 124.071 7.944 2 -2 3 1 125.375 7.031 3 -1 -2 -3 119.806 7.326 1 -3 -2 1 114.267 7.876 1 2 1 3 132.815 8.890 2 3 -2 -1 129.828 6.559 1 -1 -3 2 133.739 6.363 2 -1 3 -2 137.176 7.693 1 -1 3 -2 127.238 7.309 3 -3 1 2 122.996 8.385 2 -2 -3 -1 114.950 8.129 1 1 -3 -2 118.243 7.125 1 3 2 1 125.955 6.603 3 -3 2 -1 129.511 7.040 1 1 3 2 129.072 8.080 2 1 3 2 129.013 6.745 3 -2 3 1 139.450 8.315 2 -3 -2 1 130.737 7.428 2 -2 -1 3 125.970 7.226 1 -2 -1 3 116.697 7.806 2 -1 -3 2 118.067 7.765 1 3 -1 -2 124.300 7.102 3 3 1 2 130.315 5.847 3 -2 -3 1 132.669 6.617 2 -2 3 -1 122.110 7.370 1 -2 -1 -3 112.743 7.360 1 -3 -2 -1 119.626 8.151 1 -1 -2 3 120.618 7.316 2 1 2 3 118.888 8.451 2 2 -3 -1 124.526 7.164 1 -2 1 3 117.500 8.900 2 -1 -3 -2 115.246 7.658 1 -3 2 1 128.243 8.488 2 -3 -1 2 107.972 7.106 1 -3 -1 2 122.748 7.746 2 -3 1 -2 114.516 7.721 2 -1 3 2 144.486 9.223 2 -1 3 2 121.415 6.954 3 -2 -3 1 114.523 8.207 1 1 -3 2 143.521 7.302 2 1 3 -2 112.902 7.406 3 -2 3 -1 125.508 7.315 2 -2 3 -1 125.644 6.991 3 2 3 1 128.475 7.782 2 2 3 1 133.949 6.990 3 2 -1 3 130.385 8.489 2 2 1 -3 118.981 7.051 3 -1 2 -3 120.875 7.205 1 -1 2 -3 118.331 7.010 3 3 1 2 119.466 8.336 2 3 2 -1 126.953 7.108 3 1 -2 -3 133.467 6.960 3 1 -2 -3 131.555 6.740 1 -3 -2 -2 39.3545 4.1817 1 -3 -2 2 36.4005 4.1085 1 -3 -2 2 38.0176 3.4657 2 -3 2 -2 32.7182 3.2053 1 -3 2 -2 31.7039 3.7416 2 -3 2 -2 37.8725 2.8064 3 -3 2 2 33.1384 4.5915 2 -2 -3 -2 29.9922 4.1404 1 -2 -3 2 34.5751 3.9980 1 -2 -3 2 37.8586 2.8008 2 -2 -2 -3 35.4788 3.8259 1 -2 -2 3 40.3640 3.7647 1 -2 -2 3 36.2770 3.4883 2 -2 2 -3 31.8272 3.2990 1 -2 2 -3 40.5728 3.1191 3 -2 2 3 30.9626 5.2210 2 -2 3 -2 32.3627 3.4976 1 -2 3 -2 40.8065 3.6613 3 -2 3 2 32.8874 4.7755 2 -2 3 2 32.9125 3.3416 3 2 -3 -2 35.1310 2.8467 1 2 -3 2 36.8806 3.6641 2 2 -2 -3 38.1045 2.2736 1 2 -2 -3 34.2003 3.4536 3 2 -2 3 36.0703 4.1806 2 2 2 -3 32.3262 3.7954 3 2 2 3 40.7535 4.9530 2 2 2 3 35.3224 2.3017 3 2 3 -2 36.0053 3.9655 3 2 3 2 32.5406 4.4428 2 2 3 2 40.1266 3.0006 3 3 -2 -2 37.4909 3.5468 3 3 2 -2 37.4865 3.6455 3 3 2 2 41.0946 4.5037 2 3 2 2 41.6412 2.8213 3 -3 -3 0 78.0427 6.5828 1 -3 0 -3 78.7960 5.4775 1 -3 0 3 77.4644 6.2004 2 -3 3 0 94.7533 6.4710 2 -3 3 0 79.2114 5.1804 3 0 -3 -3 82.6101 5.4917 1 0 -3 3 76.1922 4.9499 2 0 3 -3 84.9596 5.9467 1 0 3 -3 72.6401 5.4300 3 0 3 3 79.5974 6.7399 2 0 3 3 81.2579 4.9479 3 3 -3 0 73.8011 5.3073 1 3 0 -3 81.0488 5.6769 3 3 0 3 65.9813 6.3268 2 3 3 0 79.3204 5.4206 2 3 3 0 80.1834 5.3734 3 -3 -3 -1 4523.06 206.62 1 -3 -3 1 4485.43 206.46 1 -3 -1 -3 4460.66 205.76 1 -3 -1 3 4776.31 205.59 1 -3 -1 3 4486.39 213.25 2 -3 1 -3 4409.74 205.48 1 -3 1 3 4093.41 213.81 2 -3 3 -1 4380.45 205.34 1 -3 3 -1 4583.77 213.17 2 -3 3 -1 4354.29 194.43 3 -3 3 1 4563.90 213.98 2 -3 3 1 4416.78 194.67 3 -1 -3 -3 4556.27 205.80 1 -1 -3 3 4406.50 205.98 1 -1 -3 3 4766.62 212.36 2 -1 3 -3 4663.98 205.76 1 -1 3 -3 4267.30 194.87 3 -1 3 3 4436.91 214.71 2 -1 3 3 4431.14 194.53 3 1 -3 -3 4401.43 205.02 1 1 -3 -3 4488.01 194.76 3 1 -3 3 4566.06 213.01 2 1 3 -3 4453.54 195.29 3 1 3 3 4674.29 213.99 2 1 3 3 4642.05 194.15 3 3 -3 -1 4236.35 204.96 1 3 -1 -3 4464.31 194.94 3 3 -1 3 4413.00 214.00 2 3 1 -3 4215.64 194.79 3 3 1 3 4423.65 214.21 2 3 3 -1 4494.93 195.00 3 3 3 1 4744.94 213.38 2 3 3 1 4621.19 194.45 3 -3 -3 -2 72.2025 6.5097 1 -3 -3 2 68.4548 6.1383 1 -3 -3 2 80.7716 5.0590 2 -3 -2 -3 79.4034 6.3278 1 -3 -2 3 79.1475 6.0119 1 -3 -2 3 71.0303 5.4684 2 -3 2 -3 67.2717 5.4429 1 -3 2 -3 75.3211 4.2908 3 -3 2 3 74.7598 7.0575 2 -3 3 -2 62.3848 5.2929 1 -3 3 -2 70.3279 5.6352 2 -3 3 -2 71.1017 4.9824 3 -3 3 2 83.6872 7.3909 2 -2 -3 -3 70.5026 5.9675 1 -2 -3 3 65.1161 5.9051 1 -2 -3 3 80.7108 4.9253 2 -2 3 -3 73.6645 5.6254 1 -2 3 -3 76.4810 5.4874 3 -2 3 3 75.7383 7.6269 2 2 -3 -3 81.7505 5.8150 3 2 -3 3 82.5523 6.1548 2 2 3 -3 71.2978 6.0315 3 2 3 3 66.4013 6.4448 2 2 3 3 76.0252 4.4081 3 3 -3 -2 77.6768 5.9938 3 3 -2 -3 69.2333 5.5187 3 3 -2 3 73.5507 6.5664 2 3 2 -3 74.9267 5.6417 3 3 2 3 68.6592 6.5945 2 3 3 -2 66.6375 5.8628 3 3 3 2 92.9197 6.8696 2 3 3 2 89.7368 4.8878 3 -3 -3 -3 3241.27 153.39 1 -3 -3 3 3329.31 153.05 1 -3 -3 3 3577.21 157.47 2 -3 3 -3 3265.22 152.54 1 -3 3 -3 3346.67 144.04 3 -3 3 3 3108.63 159.83 2 3 -3 -3 3200.53 144.88 3 3 -3 3 3317.10 158.63 2 3 3 -3 3227.28 145.04 3 3 3 3 3467.97 159.53 2 -4 0 0 5916.90 261.90 1 -4 0 0 5770.30 272.43 2 0 -4 0 5720.55 263.06 1 0 0 -4 5752.53 261.96 1 0 0 -4 5660.90 248.23 3 0 0 4 5637.16 272.88 2 0 4 0 5445.40 248.67 3 4 0 0 5952.01 248.19 3 -4 0 -1 18.4253 2.5050 1 -4 0 1 23.3460 2.1577 1 -4 0 1 20.4682 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4 19.6674 3.4611 2 2 -3 4 30.4663 4.4970 2 2 3 -4 17.7157 4.2726 3 2 4 3 24.6044 2.8597 3 3 -2 -4 19.1967 3.5214 3 -3 4 2 18.9102 4.5849 2 -3 2 -4 19.6783 3.4392 1 -2 -3 -4 15.6312 3.6731 1 4 -3 -2 29.9500 4.0435 3 -2 -4 3 23.9125 4.1330 1 4 3 2 19.3597 4.1894 2 -4 -2 -3 21.4301 4.2212 1 -2 4 -3 14.3603 3.6106 1 -2 4 -3 18.0437 3.7811 3 -3 -2 4 27.6443 3.7635 1 -4 3 -2 17.9449 3.1261 1 -3 -4 -2 34.1182 5.2439 1 2 4 3 33.6381 4.9591 2 -4 3 -2 21.7281 3.8518 2 3 2 4 15.7136 5.1887 2 -4 -3 2 17.7248 3.1704 2 2 3 4 32.1079 5.3400 2 -4 -3 -2 17.5187 4.6438 1 4 2 3 16.3195 4.2633 2 -4 3 2 24.2542 5.4003 2 -3 -2 -4 18.2062 3.8841 1 -4 2 -3 16.2366 3.2791 1 2 -3 -4 23.9883 3.6076 3 3 4 2 16.7168 4.1524 2 -3 2 4 14.5834 5.0295 2 3 4 2 23.2310 3.0251 3 -2 3 -4 23.7602 3.8282 1 -4 -2 3 17.7812 3.7753 1 -4 -2 3 21.8457 3.7851 2 -2 4 3 28.5752 5.7835 2 4 -2 -3 19.0126 3.8209 3 2 4 -3 14.1998 4.2520 3 -3 -4 2 15.5924 3.8721 1 -3 4 -2 15.8742 3.4528 1 -3 4 -2 16.4797 3.3396 3 3 -2 4 18.4448 4.5398 2 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1330.17 62.52 3 -1 5 5 1466.49 69.56 2 1 -5 -5 1387.99 61.86 3 1 -5 5 1401.59 66.88 1 1 5 -5 1355.98 62.92 3 1 5 5 1476.95 68.93 2 5 -5 -1 1325.88 62.23 3 5 -5 1 1391.27 61.98 3 5 -1 -5 1365.38 62.57 3 5 -1 5 1303.79 69.59 2 5 1 -5 1415.96 62.53 3 5 1 5 1298.56 69.57 2 5 5 -1 1363.56 62.07 3 -5 -5 -2 28.5432 6.2992 1 -5 -5 2 28.0341 6.0475 1 -5 -2 -5 22.4592 6.1024 1 -5 -2 5 15.8849 4.6479 2 -5 2 -5 10.5636 4.3047 1 -5 2 5 9.73876 6.53364 2 -5 5 -2 31.1321 4.6534 3 -5 5 2 23.0514 6.7255 2 -2 -5 -5 27.6980 5.5162 1 -2 -5 5 14.6407 4.6346 1 -2 5 5 25.9480 7.1285 2 2 -5 -5 21.4794 4.8552 3 2 -5 5 16.8829 6.3231 1 2 5 -5 15.9061 5.0829 3 2 5 5 31.0069 6.4108 2 5 -5 -2 15.0126 4.9403 3 5 -2 -5 18.8009 4.9711 3 5 -2 5 11.2454 6.4564 2 5 2 -5 20.0612 4.8843 3 5 2 5 19.3673 7.1744 2 5 5 -2 22.0684 4.8741 3 -5 -5 -3 1085.52 53.90 1 -5 -5 3 1179.34 53.09 1 -5 -3 -5 1041.26 53.22 1 -5 3 -5 1043.57 52.06 1 -5 3 5 1034.70 56.55 2 -5 5 -3 1073.27 52.43 1 -5 5 3 1031.40 56.23 2 -3 -5 -5 1063.83 52.69 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-6 8.78132 3.18812 1 0 1 6 10.8823 4.6511 2 1 -6 0 9.18907 4.11580 1 1 6 0 5.12845 3.40941 3 6 0 -1 6.67412 3.17246 3 0 6 -1 8.38544 3.83091 3 0 6 1 4.79098 3.69697 3 1 0 -6 4.13706 2.77079 1 1 0 -6 14.6927 3.7900 3 1 0 6 10.0552 4.7995 2 6 -1 0 11.1216 2.9920 3 6 1 0 12.3663 3.2164 3 -6 1 0 4.11151 4.37357 2 -1 0 -6 7.93168 3.09152 1 -1 0 6 8.15126 4.76723 2 0 -6 -1 8.11121 4.03525 1 0 -6 1 7.25271 4.03440 1 -6 -1 0 8.78432 4.23131 2 -6 -1 0 8.74303 3.19534 1 1 6 1 86.0987 6.9890 3 1 6 -1 94.6868 7.3968 3 -1 6 1 88.1181 7.2822 3 1 -6 -1 96.0896 7.7338 1 1 -6 1 76.5029 7.5042 1 -6 -1 -1 79.4859 6.9513 1 -6 -1 -1 77.0736 7.3361 2 -6 -1 1 94.6903 8.1110 2 -6 1 -1 80.0583 8.0420 2 -6 1 1 95.3731 8.5001 2 -1 -6 -1 87.5880 7.8930 1 -1 -6 1 86.7243 8.1759 1 -1 -1 -6 89.0288 7.0147 1 1 1 6 98.1261 8.9423 2 -1 -1 6 100.008 8.292 2 -1 1 -6 94.6806 7.2049 1 -1 1 6 93.7436 9.0896 2 -1 6 -1 93.3528 7.5316 3 1 1 -6 107.607 7.681 3 1 -1 -6 92.0161 7.1197 3 1 -1 6 86.7531 8.2123 2 1 1 -6 94.7407 6.5992 1 6 1 -1 89.0181 6.6664 3 6 -1 -1 84.9806 6.6434 3 6 0 2 2302.76 110.29 2 -2 0 -6 2304.01 104.80 1 -2 0 6 2216.86 109.89 2 0 -2 6 2058.25 108.57 2 0 -6 2 2101.09 105.38 1 6 0 -2 2228.79 99.14 3 2 6 0 2240.17 99.56 3 0 2 -6 2237.31 104.48 1 0 2 6 2344.73 110.36 2 2 -6 0 2227.60 105.18 1 6 2 0 2220.23 98.69 3 0 6 -2 2157.22 99.84 3 0 6 2 2246.63 99.40 3 2 0 -6 2375.18 99.57 3 2 0 6 2284.92 110.25 2 6 -2 0 2330.86 98.84 3 -6 0 2 2139.28 109.05 2 -2 -6 0 2308.66 105.91 1 -2 6 0 2207.18 99.75 3 0 -2 -6 2378.87 104.31 1 -6 -2 0 2231.45 105.01 1 -6 -2 0 2288.97 108.71 2 -6 2 0 2191.60 109.96 2 -6 0 -2 2223.80 104.65 1 0 -6 -2 2320.94 105.45 1 1 -6 -2 5.41403 3.84683 1 -1 -6 2 8.34473 4.01124 1 -2 1 -6 8.71491 3.62720 1 2 6 -1 9.01068 3.64634 3 1 6 2 6.89936 3.51155 3 2 -1 -6 3.50243 3.38900 3 6 1 -2 7.13121 3.58925 3 6 2 1 15.0616 4.6271 2 -1 2 6 12.9906 5.2999 2 -6 -2 1 7.99753 4.06028 2 -6 2 -1 10.2076 5.0780 2 -2 -6 -1 5.48773 4.58904 1 6 -2 -1 11.5727 3.5781 3 -2 -1 6 9.94822 4.66451 2 1 2 -6 11.9752 4.4138 3 -1 -2 -6 -0.2104 3.3815 1 1 -2 6 11.1340 4.4091 2 2 -6 1 4.23849 3.93386 1 -6 -1 -2 8.44596 4.12974 1 -6 1 2 6.72022 4.92787 2 2 1 6 8.02748 5.42631 2 1 2 -6 14.4065 3.6160 1 -1 6 -2 5.06935 4.12865 3 -2 6 1 6.15328 3.58556 3 2 6 1 10.7095 3.8220 3 -2 6 -1 4.42628 3.84962 3 -1 -6 -2 3.60243 4.55161 1 1 2 6 5.87972 5.20314 2 -1 -2 6 9.99623 4.40382 2 -1 2 -6 5.10483 3.54121 1 -6 -2 -1 9.18051 4.25239 1 1 -2 -6 7.34526 3.70828 3 2 -6 -1 7.81067 3.99923 1 -6 1 -2 6.66675 4.32532 2 -2 -6 1 4.04073 4.30401 1 6 2 -1 7.77993 3.36729 3 -6 2 1 3.37583 4.71372 2 6 -1 -2 9.17358 3.61489 3 -6 1 -2 9.34657 3.54542 1 6 1 2 7.17660 4.74188 2 -2 -1 -6 8.94775 3.45511 1 -1 6 2 11.4310 3.5965 3 -2 1 6 5.73706 5.54120 2 1 -6 2 5.92568 4.41202 1 1 6 -2 5.59993 3.75062 3 -6 -1 2 10.8804 3.8813 2 2 1 -6 9.33235 3.99827 3 2 -1 6 6.80730 4.85862 2 -6 2 2 1865.23 97.46 2 -6 2 -2 1978.39 96.94 2 -2 -6 -2 2005.11 94.04 1 -6 -2 2 2096.08 96.36 2 -6 2 -2 2124.12 92.49 1 -2 2 -6 1946.66 92.80 1 -2 2 6 1964.01 98.48 2 -2 6 -2 1927.52 88.66 3 -2 6 2 1934.26 88.09 3 2 -6 2 1920.04 93.71 1 2 -2 -6 1967.08 88.05 3 2 -2 6 2015.07 97.17 2 -2 -6 2 1973.24 93.74 1 -2 -2 -6 2013.88 92.91 1 -6 -2 -2 1859.98 93.51 1 2 6 2 2031.03 87.92 3 6 -2 -2 1882.85 87.81 3 6 2 -2 2021.28 87.99 3 6 2 2 2017.56 97.42 2 2 2 6 1970.89 97.99 2 -2 -2 6 2018.15 96.34 2 2 2 -6 2058.19 88.58 3 2 6 -2 1946.11 88.66 3 0 3 6 13.9050 5.6912 2 0 3 -6 11.0849 4.1454 1 -3 -6 0 3.78273 4.71700 1 0 3 -6 5.23562 4.34746 3 3 -6 0 1.48838 3.73668 1 3 6 0 9.53332 3.54119 3 6 0 -3 9.85938 3.88417 3 3 0 6 6.45345 5.51763 2 6 0 3 11.8798 5.5297 2 -3 6 0 12.4660 4.1221 3 -3 0 6 14.0796 5.5599 2 0 -6 -3 18.0086 4.3392 1 0 -6 3 13.2433 4.7717 1 0 6 -3 6.60964 3.96822 3 0 6 3 16.1016 3.9501 3 3 0 -6 12.2382 3.9907 3 6 3 0 10.9662 3.3846 3 -6 -3 0 13.4157 5.0805 1 -6 3 0 10.7046 5.9939 2 -3 0 -6 7.15888 3.87111 1 -6 0 -3 18.0002 4.2586 1 6 -3 0 11.6248 3.4944 3 6 3 0 18.2825 4.7011 2 -6 0 3 4.23859 4.44788 2 -1 3 6 83.6681 9.3891 2 -3 1 -6 82.2057 7.1713 1 6 1 -3 71.6868 6.5546 3 -1 -6 3 63.0557 6.9774 1 3 6 -1 69.8412 6.7380 3 1 6 3 61.9883 5.7589 3 -1 6 -3 57.9082 6.3493 3 3 1 6 60.0825 8.1679 2 -3 6 1 77.7985 6.8874 3 6 -1 3 77.0980 8.8394 2 -3 -6 -1 54.6088 7.6738 1 -6 -3 1 65.5506 7.1297 1 6 3 1 68.1988 7.3895 2 -6 -1 -3 71.8387 7.0356 1 -1 -3 -6 89.3272 6.7794 1 -3 -1 6 66.4802 7.3858 2 3 -6 1 64.1325 7.0446 1 -6 1 3 61.9212 7.6030 2 1 3 -6 52.6340 6.7796 3 -6 3 -1 72.1412 7.7571 2 6 -3 -1 59.9929 5.9161 3 3 -1 -6 80.4476 6.9180 3 3 6 1 68.6457 6.0904 3 -3 -6 1 67.6389 7.4038 1 6 1 3 62.0676 8.1416 2 1 3 6 82.2248 8.8053 2 3 -1 6 78.2701 8.5869 2 -3 1 6 76.7053 9.0307 2 -6 3 1 58.4490 8.0931 2 -3 -1 -6 57.4667 6.6328 1 -6 -3 -1 64.6502 7.4343 1 -6 -1 3 75.2087 6.9025 2 -6 1 -3 76.3420 6.6821 1 -1 -6 -3 66.0138 6.8111 1 3 1 -6 76.8404 6.9453 3 6 -1 -3 61.2037 6.3454 3 -3 6 -1 76.1792 7.0853 3 6 -3 1 66.9157 5.4925 3 6 3 -1 67.3599 6.2007 3 -1 3 -6 62.9687 6.6650 1 1 6 -3 62.6442 6.9514 3 -1 6 3 73.9652 6.2422 3 1 -6 3 68.2879 7.4425 1 -1 -3 6 79.1284 7.2120 1 -3 -2 6 16.2383 4.7328 2 -6 2 3 8.93130 5.43157 2 -3 -6 -2 10.3615 5.1819 1 6 -2 3 11.6503 5.8813 2 -2 -6 3 9.55859 4.41842 1 -2 6 -3 8.10859 4.74626 3 2 3 -6 15.2967 4.7481 3 3 -6 2 11.5582 4.9411 1 -3 6 2 8.54681 4.26789 3 -2 -3 -6 8.73469 3.96771 1 6 3 2 3.86341 4.89295 2 -2 3 6 3.79109 6.19725 2 -6 -2 -3 9.11527 4.92237 1 3 2 6 13.7150 6.0424 2 6 -3 -2 8.13603 4.29266 3 -6 3 -2 10.8808 5.1745 2 3 6 -2 5.06519 4.26309 3 3 -2 -6 7.21620 4.22415 3 -3 2 -6 9.16698 4.47342 1 6 2 -3 9.38581 4.13771 3 -3 -6 2 13.2503 4.6193 1 2 6 -3 12.8552 4.8941 3 2 -6 3 9.21535 5.32055 1 2 3 6 7.81277 5.38401 2 -3 2 6 2.58405 6.29216 2 -3 6 -2 15.9974 4.8539 3 6 3 -2 1.87030 3.84947 3 -6 3 2 9.66924 6.26027 2 -2 -6 -3 12.2956 4.8494 1 -6 -2 3 13.3461 4.2341 2 -6 2 -3 6.34161 3.86122 1 -2 -3 6 9.22087 4.38059 1 -2 3 -6 9.65573 4.26661 1 6 -2 -3 5.62729 3.97104 3 2 -3 -6 5.46316 3.93488 3 -2 6 3 1.98097 3.52693 3 3 -2 6 4.69034 5.13467 2 -3 -2 -6 16.0465 4.5557 1 -6 -3 -2 14.9167 5.8827 1 6 2 3 15.4461 5.9046 2 3 6 2 13.7554 4.1347 3 3 2 -6 1.18688 4.26736 3 -3 -6 3 50.4639 6.7459 1 -3 -3 -6 57.9613 6.5743 1 -3 3 -6 56.0483 6.7177 1 6 -3 -3 46.7342 6.2594 3 6 -3 3 49.6069 7.8858 2 3 -6 -3 58.3898 6.5385 3 3 -6 3 39.1765 6.8555 1 3 3 -6 62.7135 7.1640 3 3 -3 6 55.5340 7.5169 2 -6 3 3 51.7485 8.1274 2 3 -3 -6 39.3631 6.0485 3 -3 -6 -3 51.8627 7.5326 1 -3 3 6 56.1650 9.1770 2 -3 6 -3 58.5589 6.9136 3 3 6 -3 64.2783 7.4914 3 -6 3 -3 53.8304 6.1930 1 3 3 6 53.4647 8.1741 2 -6 -3 -3 55.8048 7.6832 1 6 3 3 53.1951 7.6913 2 6 3 -3 58.5766 6.3908 3 0 4 -6 1437.05 67.05 3 0 -4 6 1490.09 70.97 1 -4 0 -6 1462.52 70.30 1 4 0 6 1462.60 74.72 2 6 -4 0 1508.00 66.21 3 -4 6 0 1446.27 66.59 3 6 0 4 1446.98 74.66 2 0 -6 -4 1505.10 69.83 1 -4 -6 0 1520.98 71.42 1 0 -6 4 1525.45 71.36 1 -6 0 -4 1434.59 70.22 1 -6 0 4 1368.70 72.87 2 6 0 -4 1419.11 66.56 3 -4 0 6 1507.51 73.58 2 -6 4 0 1502.80 73.98 2 0 6 4 1566.54 66.13 3 4 0 -6 1465.72 66.72 3 -6 -4 0 1533.46 71.72 1 0 6 -4 1335.82 66.77 3 4 6 0 1469.99 66.31 3 0 4 6 1533.23 74.23 2 -4 6 1 10.3533 4.2057 3 -4 -1 6 4.83800 4.78048 2 -6 -4 1 -0.1427 5.1736 1 -1 -6 4 7.96271 4.88623 1 -1 6 -4 1.91301 4.08585 3 6 1 -4 7.15075 4.10793 3 -4 -6 -1 6.73895 5.39179 1 4 1 6 2.66689 5.99842 2 6 -4 -1 7.42387 4.26503 3 1 4 -6 4.10977 4.58951 3 -6 1 4 3.32692 5.17909 2 1 -6 -4 5.84609 3.96820 3 6 -1 4 2.14181 5.85359 2 -1 -4 -6 6.17626 3.93230 1 4 -1 -6 1.23853 4.24054 3 -6 4 -1 1.65398 5.24662 2 -6 -1 -4 3.02175 4.59143 1 -1 4 6 -0.8744 5.6739 2 -4 1 -6 -2.9144 3.9588 1 4 6 -1 6.66995 4.33036 3 6 -4 1 8.30334 3.84067 3 -4 6 -1 6.62030 4.03228 3 -6 1 -4 6.80908 4.37682 1 -6 4 1 -1.6559 5.9209 2 -1 -6 -4 2.53051 4.23529 1 -1 4 -6 2.80423 4.24444 1 4 6 1 4.75777 3.71945 3 6 -1 -4 8.50808 4.47531 3 1 -6 4 7.48367 5.07535 1 1 6 -4 2.76375 4.77734 3 6 1 4 6.79730 5.71065 2 4 -1 6 -2.9921 5.5421 2 1 4 6 6.97928 5.53129 2 4 1 -6 -1.0630 4.2199 3 6 4 -1 8.35137 4.15840 3 -4 1 6 13.7511 6.5647 2 -4 -6 1 12.6025 5.2674 1 -6 -4 -1 6.66209 5.85447 1 -4 -1 -6 3.64037 4.40416 1 -6 -1 4 8.39036 4.40331 2 -1 -4 6 5.94284 4.67230 1 -4 2 -6 1332.00 62.66 1 -2 4 6 1272.56 66.86 2 -2 -6 4 1286.43 63.18 1 4 -2 -6 1286.76 59.65 3 -2 -4 -6 1357.40 62.56 1 -6 -2 -4 1247.03 63.59 1 2 4 -6 1312.14 60.29 3 -2 6 -4 1283.49 60.00 3 -6 2 4 1197.86 66.09 2 -4 -6 -2 1335.72 64.16 1 -6 4 -2 1344.26 65.23 2 2 -6 -4 1202.22 59.24 3 6 -4 -2 1308.29 59.64 3 6 -2 4 1296.09 66.49 2 4 2 6 1175.02 66.39 2 4 6 -2 1324.99 59.91 3 6 2 -4 1287.04 59.48 3 4 -6 2 1303.13 63.33 1 2 4 6 1411.13 66.40 2 4 -6 -2 1348.57 60.14 3 -4 -6 2 1343.79 63.29 1 -2 -4 6 1329.88 63.00 1 6 -2 -4 1290.58 59.66 3 -6 -4 -2 1311.30 64.38 1 2 -4 -6 1298.51 59.28 3 6 4 -2 1360.23 59.54 3 4 2 -6 1329.55 59.77 3 -6 4 2 1258.23 66.76 2 2 -6 4 1285.06 64.08 1 2 6 -4 1358.53 60.51 3 -4 6 -2 1246.52 59.42 3 4 -2 6 1236.99 66.23 2 -2 -6 -4 1344.02 63.16 1 -2 4 -6 1353.38 63.15 1 -4 -2 -6 1376.20 63.32 1 6 2 4 1282.33 66.66 2 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4 -4 -6 932.319 43.421 3 -4 -4 -6 890.131 45.873 1 4 6 -4 926.250 43.607 3 6 -4 -4 892.464 43.841 3 6 4 -4 942.567 43.417 3 6 4 4 910.357 48.395 2 -4 4 6 910.539 49.684 2 4 4 -6 959.661 43.822 3 -6 4 -4 945.055 45.528 1 4 4 6 884.024 47.942 2 -4 -6 4 894.608 45.299 1 4 -6 -4 869.956 43.466 3 -6 -4 -4 939.914 47.124 1 -4 4 -6 919.451 45.748 1 4 -6 4 888.782 46.700 1 -4 -6 -4 900.225 46.342 1 5 -6 0 14.5484 5.5179 3 6 0 5 10.9528 7.0632 2 -6 -5 0 18.7475 6.4752 1 5 6 0 13.3654 4.4476 3 6 0 -5 1.44710 4.26866 3 5 0 -6 20.5292 4.9668 3 5 0 6 10.9193 7.3682 2 6 -5 0 16.3342 4.5978 3 0 -6 5 11.0885 5.8861 1 0 6 -5 12.2824 5.0429 3 0 5 6 12.2467 6.3178 2 -5 -6 0 14.2257 6.1058 1 0 -5 6 20.8964 6.0690 1 -6 5 0 17.5351 6.2687 2 -5 0 -6 5.42692 4.69563 1 0 5 -6 8.47594 5.16676 3 -5 0 6 17.4202 5.8724 2 -6 0 -5 15.0331 5.4579 1 -6 0 5 15.9164 5.7070 2 5 1 6 61.7648 9.0292 2 -6 -5 1 57.7512 7.8635 1 5 6 -1 40.7804 5.9411 3 -5 1 -6 42.3000 6.2752 1 6 -5 -1 40.9272 6.3978 3 1 5 -6 41.7340 6.8268 3 5 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8 2 936.448 43.421 3 2 8 0 930.189 43.529 3 8 0 -2 894.060 42.565 3 8 0 2 889.967 49.452 2 0 -8 2 927.719 46.686 1 0 8 -2 869.748 43.951 3 0 -8 -2 931.581 45.916 1 2 0 8 886.754 48.327 2 -2 0 8 914.051 48.483 2 -8 1 2 -4.1806 5.8529 2 2 -8 1 2.09636 5.41468 1 2 1 8 1.80259 6.11564 2 -2 8 1 -2.8291 5.1173 3 -2 1 -8 7.51471 5.17415 1 -1 2 8 21.9584 7.1922 2 8 2 1 2.25083 5.99994 2 -8 2 -1 4.84019 6.74800 2 2 8 -1 6.69989 4.83006 3 -2 -1 8 14.1025 6.1263 2 -2 -8 -1 2.29711 5.01600 1 8 -1 2 2.12829 7.24006 2 8 1 -2 7.76918 4.47141 3 -1 -8 2 8.99391 5.43741 1 -8 -2 1 5.87844 5.49742 2 -1 8 -2 7.45172 5.39654 3 1 8 2 4.29835 4.57760 3 -2 8 -1 12.2126 5.2493 3 1 8 -2 8.71301 5.62824 3 1 -8 2 7.34735 5.81051 1 -1 -8 -2 -0.0640 5.0794 1 8 1 2 -0.9165 6.3955 2 8 -1 -2 3.10386 3.96133 3 -2 -8 1 5.61414 5.37618 1 -2 -1 -8 1.95252 4.87836 1 2 8 1 15.4100 5.1124 3 -1 2 -8 18.3638 5.6472 1 -8 -1 2 6.72193 5.53536 2 -1 8 2 3.69318 4.88248 3 -2 1 8 3.99584 6.66689 2 -8 2 1 4.36021 6.67194 2 2 -1 8 -5.4469 5.1292 2 1 2 8 0.12487 6.15197 2 -2 8 -2 754.663 39.516 3 2 -8 2 813.973 42.111 1 2 2 8 773.810 44.002 2 2 8 -2 741.682 39.174 3 -2 8 2 865.233 39.697 3 -8 -2 2 779.364 42.283 2 -8 2 2 763.742 44.376 2 -2 -8 -2 861.292 42.158 1 2 8 2 868.975 39.000 3 -2 2 8 849.316 45.042 2 8 -2 2 785.186 44.816 2 8 2 -2 904.371 38.937 3 8 2 2 820.942 44.348 2 8 -2 -2 830.267 38.709 3 -2 2 -8 840.395 41.370 1 -2 -8 2 856.260 41.905 1 -2 -2 -8 829.399 40.903 1 3 0 8 6.79783 6.43043 2 -8 0 3 1.39456 5.71435 2 0 -3 8 -0.0711 5.3813 1 0 3 8 2.21136 7.19136 2 3 8 0 12.7975 5.1318 3 8 0 -3 8.46617 4.19794 3 8 0 3 8.85891 7.95271 2 -3 0 -8 2.29571 5.29700 1 0 8 3 8.05852 4.93273 3 -3 0 8 5.52467 6.39756 2 0 -8 3 -0.6698 5.8119 1 0 8 -3 7.09747 5.56053 3 -8 3 0 0.60471 7.28105 2 8 1 -3 50.0936 6.5504 3 -3 -1 8 50.3143 7.9280 2 -3 1 -8 61.6896 7.3678 1 3 8 -1 49.6711 6.7902 3 -1 8 -3 51.3929 7.5774 3 3 8 1 54.8289 6.8192 3 -3 -1 -8 56.5681 7.3874 1 -8 -1 3 68.9540 8.1210 2 -1 3 -8 62.5264 7.7743 1 -3 1 8 43.5495 8.8397 2 -1 -8 -3 58.7670 7.6795 1 8 -1 -3 57.6023 6.6328 3 -1 8 3 47.2415 6.8628 3 3 -1 8 54.6665 8.4318 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 1420 _shelx_res_file ; TITL tak14_0m in Pm-3m Sr3SnO at 295K CELL 0.71073 5.1394 5.1394 5.1394 90.000 90.000 90.000 ZERR 1.00 0.0018 0.0018 0.0018 0.000 0.000 0.000 LATT 1 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC O SR SN UNIT 1 3 1 TEMP 24.840 SIZE 0.03 0.07 0.10 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.012200 0.036200 EXTI 0.104154 FVAR 1.00002 SN 3 0.500000 0.500000 0.500000 10.02083 0.01120 0.01120 = 0.01120 0.00000 0.00000 0.00000 SR 2 0.500000 0.000000 0.000000 10.06250 0.00905 0.01626 = 0.01626 0.00000 0.00000 0.00000 O 1 0.000000 0.000000 0.000000 10.02083 0.01165 0.01165 = 0.01165 0.00000 0.00000 0.00000 HKLF 4 REM tak14_0m in Pm-3m Sr3SnO at 295K REM R1 = 0.0099 for 98 Fo > 4sig(Fo) and 0.0102 for all 99 data REM 6 parameters refined using 0 restraints END WGHT 0.0112 0.0383 REM Highest difference peak 0.495, deepest hole -0.434, 1-sigma level 0.101 Q1 1 0.4056 0.4056 0.5000 10.25000 0.05 0.50 Q2 1 0.4046 0.0000 0.0723 10.50000 0.05 0.36 Q3 1 0.3743 0.0000 0.0000 10.12500 0.05 0.36 Q4 1 0.5000 0.1239 0.0746 10.50000 0.05 0.20 Q5 1 0.0000 0.0828 0.1283 10.50000 0.05 0.19 Q6 1 0.5000 0.3538 0.3077 10.50000 0.05 0.18 Q7 1 0.4029 0.0000 0.4029 10.25000 0.05 0.17 Q8 1 0.5000 0.2453 0.4426 10.50000 0.05 0.17 Q9 1 0.2484 0.4249 0.4249 10.50000 0.05 0.15 Q10 1 0.1300 0.3777 0.5000 10.50000 0.05 0.15 Q11 1 0.0000 0.1703 0.0551 10.50000 0.05 0.14 Q12 1 0.3074 0.1947 0.0000 10.50000 0.05 0.10 Q13 1 0.5000 0.5000 0.0842 10.12500 0.05 0.10 Q14 1 0.4343 0.2557 0.1040 11.00000 0.05 0.10 Q15 1 0.3343 0.0000 0.2177 10.50000 0.05 0.09 Q16 1 0.5000 0.2114 0.2114 10.25000 0.05 0.07 Q17 1 0.2521 0.0585 0.1166 11.00000 0.05 0.07 Q18 1 0.2545 0.0000 0.1358 10.50000 0.05 0.05 Q19 1 0.2903 0.1220 0.1220 10.50000 0.05 0.04 Q20 1 0.5000 0.2686 0.0000 10.25000 0.05 0.02 ; _shelx_res_checksum 91878 _shelxl_version_number 20.13 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn Sn 0.5000 0.5000 0.5000 0.01120(16) Uani d 1 . . Sr Sr 0.5000 0.0000 0.0000 0.01386(14) Uani d 1 . . O O 0.0000 0.0000 0.0000 0.0117(7) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn 0.01120(16) 0.01120(16) 0.01120(16) 0.000 0.000 0.000 Sr 0.00905(17) 0.01626(15) 0.01626(15) 0.000 0.000 0.000 O 0.0117(7) 0.0117(7) 0.0117(7) 0.000 0.000 0.000 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' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Sr Sn Sr 9_665 . 120.0 Sr Sn Sr 9_665 9 180.0 Sr Sn Sr . 9 60.0 Sr Sn Sr 9_665 5_656 60.0 Sr Sn Sr . 5_656 120.0 Sr Sn Sr 9 5_656 120.0 Sr Sn Sr 9_665 1_566 60.0 Sr Sn Sr . 1_566 180.0 Sr Sn Sr 9 1_566 120.0 Sr Sn Sr 5_656 1_566 60.0 Sr Sn Sr 9_665 5 120.0 Sr Sn Sr . 5 60.0 Sr Sn Sr 9 5 60.0 Sr Sn Sr 5_656 5 180.0 Sr Sn Sr 1_566 5 120.0 Sr Sn Sr 9_665 1_565 60.0 Sr Sn Sr . 1_565 90.0 Sr Sn Sr 9 1_565 120.0 Sr Sn Sr 5_656 1_565 120.0 Sr Sn Sr 1_566 1_565 90.0 Sr Sn Sr 5 1_565 60.0 Sr Sn Sr 9_665 5_556 120.0 Sr Sn Sr . 5_556 120.0 Sr Sn Sr 9 5_556 60.0 Sr Sn Sr 5_656 5_556 90.0 Sr Sn Sr 1_566 5_556 60.0 Sr Sn Sr 5 5_556 90.0 Sr Sn Sr 1_565 5_556 120.0 Sr Sn Sr 9_665 5_655 60.0 Sr Sn Sr . 5_655 60.0 Sr Sn Sr 9 5_655 120.0 Sr Sn Sr 5_656 5_655 90.0 Sr Sn Sr 1_566 5_655 120.0 Sr Sn Sr 5 5_655 90.0 Sr Sn Sr 1_565 5_655 60.0 Sr Sn Sr 5_556 5_655 180.0 Sr Sn Sr 9_665 1_556 120.0 Sr Sn Sr . 1_556 90.0 Sr Sn Sr 9 1_556 60.0 Sr Sn Sr 5_656 1_556 60.0 Sr Sn Sr 1_566 1_556 90.0 Sr Sn Sr 5 1_556 120.0 Sr Sn Sr 1_565 1_556 180.0 Sr Sn Sr 5_556 1_556 60.0 Sr Sn Sr 5_655 1_556 120.0 Sr Sn Sr 9_665 9_655 90.0 Sr Sn Sr . 9_655 60.0 Sr Sn Sr 9 9_655 90.0 Sr Sn Sr 5_656 9_655 60.0 Sr Sn Sr 1_566 9_655 120.0 Sr Sn Sr 5 9_655 120.0 Sr Sn Sr 1_565 9_655 120.0 Sr Sn Sr 5_556 9_655 120.0 Sr Sn Sr 5_655 9_655 60.0 Sr Sn Sr 1_556 9_655 60.0 Sr Sn Sr 9_665 9_565 90.0 Sr Sn Sr . 9_565 120.0 Sr Sn Sr 9 9_565 90.0 Sr Sn Sr 5_656 9_565 120.0 Sr Sn Sr 1_566 9_565 60.0 Sr Sn Sr 5 9_565 60.0 Sr Sn Sr 1_565 9_565 60.0 Sr Sn Sr 5_556 9_565 60.0 Sr Sn Sr 5_655 9_565 120.0 Sr Sn Sr 1_556 9_565 120.0 Sr Sn Sr 9_655 9_565 180.0 O Sr O 1_655 . 180.0 O Sr Sn 1_655 . 90.0 O Sr Sn . . 90.0 O Sr Sn 1_655 1_544 90.0 O Sr Sn . 1_544 90.0 Sn Sr Sn . 1_544 180.0 O Sr Sr 1_655 9_655 45.0 O Sr Sr . 9_655 135.0 Sn Sr Sr . 9_655 60.0 Sn Sr Sr 1_544 9_655 120.0 O Sr Sr 1_655 9_554 135.0 O Sr Sr . 9_554 45.0 Sn Sr Sr . 9_554 120.0 Sn Sr Sr 1_544 9_554 60.0 Sr Sr Sr 9_655 9_554 180.0 O Sr Sr 1_655 5_545 135.0 O Sr Sr . 5_545 45.0 Sn Sr Sr . 5_545 120.0 Sn Sr Sr 1_544 5_545 60.0 Sr Sr Sr 9_655 5_545 120.0 Sr Sr Sr 9_554 5_545 60.0 O Sr Sr 1_655 5_655 45.0 O Sr Sr . 5_655 135.0 Sn Sr Sr . 5_655 60.0 Sn Sr Sr 1_544 5_655 120.0 Sr Sr Sr 9_655 5_655 60.0 Sr Sr Sr 9_554 5_655 120.0 Sr Sr Sr 5_545 5_655 180.0 O Sr Sn 1_655 1_554 90.0 O Sr Sn . 1_554 90.0 Sn Sr Sn . 1_554 90.0 Sn Sr Sn 1_544 1_554 90.0 Sr Sr Sn 9_655 1_554 120.0 Sr Sr Sn 9_554 1_554 60.0 Sr Sr Sn 5_545 1_554 120.0 Sr Sr Sn 5_655 1_554 60.0 O Sr Sr 1_655 5 135.0 O Sr Sr . 5 45.0 Sn Sr Sr . 5 60.0 Sn Sr Sr 1_544 5 120.0 Sr Sr Sr 9_655 5 120.0 Sr Sr Sr 9_554 5 60.0 Sr Sr Sr 5_545 5 90.0 Sr Sr Sr 5_655 5 90.0 Sn Sr Sr 1_554 5 60.0 O Sr Sr 1_655 5_645 45.0 O Sr Sr . 5_645 135.0 Sn Sr Sr . 5_645 120.0 Sn Sr Sr 1_544 5_645 60.0 Sr Sr Sr 9_655 5_645 60.0 Sr Sr Sr 9_554 5_645 120.0 Sr Sr Sr 5_545 5_645 90.0 Sr Sr Sr 5_655 5_645 90.0 Sn Sr Sr 1_554 5_645 120.0 Sr Sr Sr 5 5_645 180.0 O Sr Sr 1_655 9_654 45.0 O Sr Sr . 9_654 135.0 Sn Sr Sr . 9_654 120.0 Sn Sr Sr 1_544 9_654 60.0 Sr Sr Sr 9_655 9_654 90.0 Sr Sr Sr 9_554 9_654 90.0 Sr Sr Sr 5_545 9_654 120.0 Sr Sr Sr 5_655 9_654 60.0 Sn Sr Sr 1_554 9_654 60.0 Sr Sr Sr 5 9_654 120.0 Sr Sr Sr 5_645 9_654 60.0 Sr O Sr 9 . 90.0 Sr O Sr 9 1_455 90.0 Sr O Sr . 1_455 180.0 Sr O Sr 9 5_545 90.0 Sr O Sr . 5_545 90.0 Sr O Sr 1_455 5_545 90.0 Sr O Sr 9 5 90.0 Sr O Sr . 5 90.0 Sr O Sr 1_455 5 90.0 Sr O Sr 5_545 5 180.0 Sr O Sr 9 9_554 180.0 Sr O Sr . 9_554 90.0 Sr O Sr 1_455 9_554 90.0 Sr O Sr 5_545 9_554 90.0 Sr O Sr 5 9_554 90.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Sn Sr 9_665 3.6341(13) Sn Sr . 3.6341(13) Sn Sr 9 3.6341(13) Sn Sr 5_656 3.6341(13) Sn Sr 1_566 3.6341(13) Sn Sr 5 3.6341(13) Sn Sr 1_565 3.6341(13) Sn Sr 5_556 3.6341(13) Sn Sr 5_655 3.6341(13) Sn Sr 1_556 3.6341(13) Sn Sr 9_655 3.6341(13) Sn Sr 9_565 3.6341(13) Sr O 1_655 2.5697(9) Sr O . 2.5697(9) Sr Sn 1_544 3.6341(13) Sr Sr 9_655 3.6341(13) Sr Sr 9_554 3.6341(13) Sr Sr 5_545 3.6341(13) Sr Sr 5_655 3.6341(13) Sr Sn 1_554 3.6341(13) Sr Sr 5 3.6341(13) Sr Sr 5_645 3.6341(13) Sr Sr 9_654 3.6341(13) O Sr 9 2.5697(9) O Sr 1_455 2.5697(9) O Sr 5_545 2.5697(9) O Sr 5 2.5697(9) O Sr 9_554 2.5697(9) _cod_database_fobs_code 2023384