#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023393.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_2023393 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 'Ca3 Si O' _chemical_formula_sum 'Ca3 O Si' _chemical_formula_weight 164.33 _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 4.741(6) _cell_length_b 4.741(6) _cell_length_c 4.741(6) _cell_measurement_reflns_used 4.29 _cell_measurement_temperature 500(2) _cell_measurement_theta_min 34.13 _cell_volume 106.6(2) _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 500(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'SMART APEX I, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1699 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 35.154 _diffrn_reflns_theta_min 4.299 _exptl_absorpt_coefficient_mu 3.954 _exptl_absorpt_correction_T_max 0.272 _exptl_absorpt_correction_T_min 0.171 _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 grey _exptl_crystal_density_diffrn 2.561 _exptl_crystal_description block _exptl_crystal_F_000 82 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.451 _refine_diff_density_min -0.530 _refine_ls_extinction_coef 0.046(14) _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 1.122 _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 73 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.0287 _refine_ls_R_factor_gt 0.0199 _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^)+(0.0092P)^2^+0.0492P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.0408 _reflns_number_gt 58 _reflns_number_total 73 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3SiO_500K _cod_original_cell_volume 106.6(4) _cod_database_code 2023393 _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 0.925 _shelx_estimated_absorpt_t_max 0.962 _shelx_hkl_file ; -1 0 0 490.459 24.0230 3 0 -1 0 523.555 21.7422 1 0 -1 0 508.690 25.9694 2 0 -1 0 516.550 24.2061 3 0 0 -1 565.402 26.2393 1 0 0 1 509.810 22.9995 2 0 0 1 527.450 23.0878 3 1 0 0 516.281 21.5877 1 1 0 0 500.092 25.8768 2 -1 -1 0 4.47795 6.31874 3 -1 0 -1 4.17718 4.46789 1 -1 0 -1 1.08745 3.29077 3 -1 0 1 -1.9920 4.02296 3 -1 1 0 6.29796 3.73202 3 0 -1 -1 3.85695 4.64757 1 0 -1 -1 1.20342 5.57719 3 0 -1 1 2.03781 5.23149 2 0 -1 1 2.84121 4.23763 3 0 1 -1 2.35917 4.24146 1 0 1 1 5.71786 4.06965 2 1 -1 0 5.00489 5.17295 1 1 -1 0 -2.5686 4.60272 2 1 0 -1 0.28126 3.69591 1 1 0 -1 1.64641 2.93130 2 1 0 1 1.85207 5.39878 2 1 1 0 6.30641 5.88620 2 -1 -1 -1 7429.85 218.808 1 -1 -1 -1 7697.39 226.430 3 -1 -1 1 7912.07 228.504 3 -1 1 1 7378.36 220.432 3 1 -1 -1 7476.14 226.222 1 1 -1 -1 8132.39 232.134 2 1 -1 1 8093.77 253.010 2 1 1 -1 7192.16 218.319 1 1 1 1 7671.84 242.783 2 -2 0 0 9925.22 284.104 3 0 -2 0 9466.50 278.341 1 0 -2 0 9999.99 308.269 2 0 -2 0 9785.82 282.503 3 0 0 2 9981.86 299.884 2 0 0 2 9853.28 278.029 3 2 0 0 9712.55 277.684 1 2 0 0 9806.14 309.691 2 -2 0 -1 321.003 21.8657 1 -2 0 -1 317.719 22.2257 3 -2 0 1 288.297 25.9745 3 -1 -2 0 292.970 27.2589 3 0 -1 -2 321.315 24.9411 1 0 -1 -2 314.277 25.3273 3 0 -1 2 290.336 24.4019 2 0 -1 2 315.614 21.7064 3 0 1 -2 308.706 23.7604 1 0 1 2 299.360 17.6390 2 1 -2 0 331.596 24.5705 1 1 -2 0 290.828 25.4632 2 1 -2 0 280.373 20.7931 3 1 2 0 311.580 13.0895 1 1 2 0 299.849 25.0448 2 2 0 -1 279.384 20.7190 1 2 0 -1 308.852 22.3333 2 2 0 1 281.033 27.2063 2 -2 -1 0 348.276 15.8455 1 -2 -1 0 271.184 26.3026 3 -2 1 0 308.470 20.3967 3 -1 0 -2 289.083 23.3539 1 -1 0 -2 292.418 20.0110 3 -1 0 2 299.734 24.9925 3 0 -2 -1 310.741 21.2838 1 0 -2 -1 255.596 23.5419 3 0 -2 1 305.718 27.1536 2 0 -2 1 310.771 23.5509 3 0 2 -1 297.333 20.7418 1 1 0 -2 335.652 25.7766 1 1 0 -2 289.777 15.0834 2 1 0 2 287.968 25.6222 2 2 -1 0 266.856 22.0223 1 2 -1 0 303.379 26.7087 2 2 1 0 293.024 25.4248 2 -2 -1 -1 16.2861 5.10802 1 -2 -1 -1 13.3975 7.98693 3 -2 -1 1 7.64469 6.77499 3 -2 1 -1 15.7720 7.10296 1 -2 1 -1 15.6980 3.33828 3 -2 1 1 11.0344 5.84085 3 -1 -2 -1 22.5275 5.38240 1 -1 -2 -1 16.9706 8.69069 3 -1 -2 1 6.90493 5.16068 2 -1 -2 1 6.15616 4.49783 3 -1 -1 -2 18.6901 7.73530 1 -1 -1 -2 16.8622 8.27699 3 -1 -1 2 23.9183 7.78386 2 -1 -1 2 7.80354 5.22948 3 -1 1 -2 11.0060 6.46894 1 -1 1 2 20.3780 8.26335 3 -1 2 -1 13.7108 6.67703 1 1 -2 -1 11.3643 5.99710 1 1 -2 -1 13.9325 5.44562 2 1 -2 -1 15.4714 7.53772 3 1 -2 1 17.0217 8.47579 2 1 -2 1 16.6837 3.62254 3 1 -1 -2 8.52972 6.05254 1 1 -1 2 18.3102 9.36053 2 1 -1 2 19.3778 3.94861 3 1 1 -2 27.1538 9.33959 1 1 1 2 12.7273 6.57949 2 1 2 -1 21.5734 5.27126 1 1 2 1 11.7756 6.71066 2 2 -1 -1 14.5399 6.68849 1 2 -1 -1 12.2304 5.20461 2 2 -1 1 13.0068 7.97324 2 2 1 -1 16.9220 4.93546 1 2 1 -1 18.1214 7.39778 2 2 1 1 12.6904 7.64405 2 -2 -2 0 6260.28 208.901 3 -2 0 -2 5636.35 196.119 1 -2 0 -2 6201.76 183.810 3 -2 0 2 6252.23 201.558 3 -2 2 0 5881.82 177.200 3 0 -2 -2 6026.14 195.100 1 0 -2 -2 6198.21 203.326 3 0 -2 2 6144.48 215.691 2 0 -2 2 6191.64 189.274 3 0 2 -2 5424.09 193.132 1 0 2 2 6118.84 195.339 2 2 -2 0 6197.45 197.875 1 2 -2 0 6236.48 218.266 2 2 0 -2 5929.71 195.059 1 2 0 -2 6360.99 193.015 2 2 0 2 6309.31 221.495 2 2 2 0 6219.87 214.415 2 -2 -2 -1 148.793 9.22284 1 -2 -2 -1 141.639 27.0310 3 -2 -2 1 154.370 29.7744 3 -2 -1 -2 152.224 16.0781 1 -2 -1 -2 144.225 18.5502 3 -2 -1 2 170.435 30.6481 3 -2 1 -2 146.681 18.2834 1 -2 1 2 139.628 24.2985 3 -2 2 -1 184.425 21.6868 1 -2 2 1 149.247 16.2600 3 -1 -2 -2 142.851 14.7562 1 -1 -2 -2 135.058 24.9514 3 -1 -2 2 148.206 18.9962 2 -1 -2 2 159.810 27.1731 3 -1 2 -2 169.730 19.5417 1 -1 2 2 148.849 11.1395 2 -1 2 2 146.310 18.6187 3 1 -2 -2 153.456 19.0129 1 1 -2 2 157.151 22.1299 2 1 -2 2 159.108 10.1726 3 1 2 -2 143.442 15.3388 1 1 2 2 145.475 17.4585 2 2 -2 -1 144.787 18.3287 1 2 -2 -1 140.591 16.2547 2 2 -2 1 113.167 23.0696 2 2 -1 -2 154.366 19.0298 1 2 -1 -2 121.531 10.0479 2 2 -1 2 124.779 25.0318 2 2 -1 2 141.131 8.11558 3 2 1 -2 142.954 15.5820 1 2 1 -2 156.887 16.5492 2 2 1 2 181.514 31.2189 2 2 2 -1 146.399 9.91851 1 2 2 -1 135.597 18.6209 2 2 2 1 163.965 28.4060 2 -2 -2 -2 3785.09 126.152 1 -2 -2 -2 3924.57 149.445 3 -2 -2 2 3908.48 152.345 3 -2 2 -2 3541.44 142.391 1 -2 2 2 3869.91 140.922 3 2 -2 -2 3956.87 144.643 1 2 -2 -2 3879.41 127.914 2 2 -2 2 3632.39 164.669 2 2 2 -2 3763.77 126.668 1 2 2 -2 3993.30 147.754 2 2 2 2 3953.29 155.071 2 -3 0 0 28.1078 10.3011 3 0 -3 0 30.4398 11.2599 2 0 -3 0 23.4899 9.20712 3 0 0 -3 28.2684 11.2768 1 0 0 3 38.9575 8.58851 2 0 0 3 11.9106 6.23307 3 3 0 0 20.3926 7.10563 1 3 0 0 38.9735 13.7034 2 -3 0 -1 1.76234 1.30805 1 -3 0 -1 -0.2054 2.51832 3 -3 0 1 -4.7062 4.03382 3 -1 -3 0 0.77441 2.74427 3 0 -1 -3 0.81862 1.97762 1 0 -1 3 3.72274 2.09306 2 0 -1 3 -0.5041 2.01144 3 0 1 -3 0.76631 2.56505 1 0 1 3 -1.2753 1.35313 2 0 1 3 -3.7910 2.26584 3 1 -3 0 0.99635 1.66936 1 1 -3 0 1.86820 2.59040 2 1 -3 0 -2.7722 2.08210 3 1 3 0 -0.9414 0.86294 1 1 3 0 -4.0288 1.72225 2 3 0 -1 -2.2398 1.25438 1 3 0 -1 3.21725 2.12257 2 3 0 1 -0.2780 2.74302 2 3 1 0 -0.1715 2.67078 2 0 -3 1 -0.0183 2.27608 3 0 3 -1 -1.2250 1.12782 1 1 0 -3 -3.8909 2.03559 1 1 0 3 -0.9462 2.21678 2 1 0 3 3.35994 2.47771 3 3 -1 0 3.19017 2.74333 1 3 -1 0 1.18955 3.83549 2 0 -3 -1 -0.5817 1.20293 1 0 -3 -1 0.81859 2.04417 2 0 -3 -1 -2.3387 2.48907 3 0 -3 1 -0.6398 1.86938 2 -1 0 3 -2.9395 2.39581 3 -1 0 -3 0.04947 1.99891 1 -3 1 0 -0.9369 2.07236 3 -3 -1 0 -1.8654 3.40514 3 -3 -1 0 -0.1583 1.06105 1 -1 1 -3 3013.28 121.903 1 -1 -1 3 3095.18 119.303 3 -1 -1 3 2895.09 112.500 2 3 1 1 3161.71 136.721 2 3 -1 -1 3056.62 121.861 2 3 -1 1 3137.90 137.219 2 3 1 -1 3011.67 99.8515 1 3 1 -1 2982.88 124.494 2 1 -1 3 3089.40 131.190 2 1 -1 3 3069.97 102.246 3 1 1 -3 3034.95 119.467 1 1 1 3 2909.39 117.843 2 1 3 -1 3091.75 99.9471 1 1 3 1 3028.93 123.581 2 3 -1 -1 3023.18 114.024 1 1 -1 -3 3094.41 121.851 1 -3 -1 -1 2923.19 100.452 1 -3 -1 -1 3036.75 122.481 3 -3 -1 1 2889.77 126.946 3 -3 1 -1 2902.30 117.056 1 -3 1 -1 2945.62 100.349 3 -3 1 1 3000.23 116.292 3 -1 -3 -1 2981.60 97.1305 1 -1 -3 -1 2964.90 124.845 3 -1 -3 1 3017.89 127.580 2 -1 -3 1 3088.45 125.639 3 -1 -1 -3 3134.77 121.338 1 -1 -1 -3 3048.41 114.690 3 1 -3 1 3034.09 132.462 2 1 -3 1 2980.61 99.9811 3 1 -3 -1 2862.12 116.669 2 -1 1 3 2918.28 117.550 3 -1 3 -1 2578.92 114.472 1 1 -3 -1 2914.79 111.685 1 1 -3 -1 3040.79 117.726 3 3 0 2 22.8432 12.4223 2 3 0 -2 20.1467 8.10231 1 3 0 -2 23.4493 6.81210 2 -3 0 -2 23.5383 8.42590 1 -3 0 -2 17.8198 5.74701 3 -3 0 2 7.71278 7.53210 3 -2 -3 0 16.3394 10.3924 3 -2 3 0 15.2331 3.76037 3 0 -2 -3 17.6232 7.73022 1 0 -2 3 8.42932 6.75846 2 0 -2 3 10.8318 5.39597 3 0 2 -3 19.6160 9.18916 1 0 2 3 9.77071 3.45230 2 2 -3 0 25.5617 10.4031 1 2 -3 0 16.1642 7.38792 2 2 3 0 19.9604 9.97025 2 2 0 -3 23.3739 10.3618 1 2 0 3 14.9138 9.68857 2 3 -2 0 14.3432 7.32002 1 3 -2 0 16.4577 7.89591 2 3 2 0 12.8500 8.16394 2 0 -3 -2 9.34818 9.28331 3 0 -3 2 13.2332 8.11611 2 0 -3 2 12.4193 6.08795 3 0 3 -2 10.8497 5.89808 1 0 3 2 25.5577 8.12782 2 -2 0 -3 15.1452 4.26150 3 -2 0 3 16.9973 8.65197 3 0 -3 -2 27.0917 9.01748 1 -3 -2 0 4.28635 6.87987 3 -3 2 0 16.6682 6.03864 3 -2 0 -3 19.5184 8.77010 1 1 -2 3 1.94787 4.05287 2 1 -2 3 0.27913 2.22411 3 1 2 -3 4.21929 3.22511 1 -3 -1 -2 3.89131 3.77188 3 1 -3 -2 1.17096 3.31074 1 -3 2 -1 2.15317 3.98896 1 2 -3 1 9.51371 6.69500 2 2 3 -1 5.89374 4.32955 2 -3 -2 1 6.98565 9.57238 3 -2 1 -3 2.20838 2.62077 1 -1 -3 2 7.90969 6.56922 2 3 -1 2 11.2861 8.88460 2 3 1 -2 6.30312 2.78972 1 3 1 -2 9.96299 4.05299 2 3 -2 -1 2.01355 2.73340 2 3 2 1 2.59753 4.79874 2 -1 2 3 9.38364 7.86994 3 2 1 3 2.80489 4.21221 2 -1 -2 -3 1.09392 4.17233 3 -2 -1 3 -0.5785 3.73725 3 3 -2 -1 1.68463 3.39888 1 -2 -3 -1 14.0457 8.66459 3 -3 1 2 8.59908 6.00845 3 1 3 2 5.25542 4.01658 2 -2 3 1 -1.8993 2.11358 3 -1 -2 -3 -1.4789 1.85832 1 -3 -1 -2 5.61012 2.06845 1 -1 3 -2 4.15620 4.21207 1 2 -1 -3 -0.2834 2.93260 1 -1 -3 2 6.66199 7.22215 3 2 -3 -1 9.86627 3.88359 2 3 -1 -2 5.38256 3.91356 1 2 -3 -1 3.30557 4.22948 1 -1 2 -3 7.02170 5.25346 1 -3 2 1 6.70931 4.31487 3 1 2 3 6.98565 4.18626 2 -3 -1 2 0.40544 4.79965 3 -1 -2 3 4.81030 3.73230 2 -1 -2 3 4.21148 3.87344 3 -2 1 3 -1.5007 3.64301 3 -1 -3 -2 3.33534 1.67698 1 -1 -3 -2 8.99742 7.54527 3 3 -1 -2 -1.0693 2.12987 2 2 3 1 8.14285 6.02367 2 -2 3 -1 1.77120 3.41476 1 -2 -3 1 -1.7672 4.73800 3 1 -3 2 8.40708 6.13985 2 1 3 -2 0.57945 1.46106 1 -2 -1 -3 7.51392 3.58848 1 -2 -1 -3 5.96635 4.83265 3 2 -1 3 10.5035 7.68363 2 2 -1 3 1.86734 1.58050 3 2 1 -3 6.46579 3.50305 1 2 1 -3 4.20490 1.83866 2 1 -2 -3 1.89755 3.27327 1 -3 -2 -1 1.09742 4.12843 3 3 1 2 4.83912 6.08163 2 3 -2 1 -2.5215 3.27969 2 3 2 -1 6.16937 5.01058 2 -3 1 -2 1.95433 2.12911 1 -3 -2 -2 17.3441 9.19625 3 -3 -2 2 5.17345 7.98056 3 -3 2 -2 7.45692 4.70934 1 -3 2 2 3.33650 4.63796 3 -2 -3 -2 11.8412 7.78543 3 -2 -3 2 1.96588 6.53990 3 -2 -2 -3 14.1482 5.69886 1 -2 -2 -3 9.19075 8.45434 3 -2 -2 3 10.4308 8.52637 3 -2 2 -3 11.2164 6.52551 1 -2 2 3 23.2477 11.0351 3 -2 3 -2 5.59680 4.97797 1 -2 3 2 15.8939 7.74219 3 2 -3 -2 14.7594 8.14857 1 2 -3 -2 13.3115 2.55310 2 2 -3 2 22.1860 12.1867 2 2 -2 -3 14.9287 8.73592 1 2 -2 3 12.1240 8.89813 2 2 2 -3 14.3236 6.39018 1 2 2 -3 15.4870 5.50575 2 2 2 3 12.4179 7.26261 2 2 3 -2 7.59440 2.04085 1 2 3 -2 14.1090 8.08265 2 2 3 2 13.7486 9.22808 2 3 -2 -2 10.3335 6.47869 1 3 -2 2 9.85674 6.00263 2 3 2 -2 16.2279 4.67574 1 3 2 -2 18.1992 8.20591 2 3 2 2 20.2359 12.4344 2 -3 -3 0 -3.1659 4.44157 3 -3 0 -3 1.87189 2.96164 1 -3 0 -3 0.04962 2.56838 3 -3 0 3 3.89045 6.47102 3 0 -3 -3 2.32464 2.38112 1 0 -3 -3 2.41557 5.12799 3 0 -3 3 -3.4034 3.34279 2 0 -3 3 6.01586 3.80431 3 0 3 -3 -0.5809 2.29869 1 0 3 3 -0.0927 1.90914 2 3 -3 0 1.71115 2.77050 1 3 -3 0 6.06136 3.96031 2 3 0 -3 0.82199 2.78111 1 3 0 3 2.29537 6.16412 2 3 3 0 1.37707 3.29999 2 -3 -3 -1 1305.23 86.7982 3 -3 -3 1 1386.13 89.7849 3 -3 -1 -3 1395.60 71.9932 1 -3 -1 -3 1502.82 78.3584 3 -3 -1 3 1431.74 88.6920 3 -3 1 -3 1473.19 82.2407 1 -3 1 3 1393.90 84.3543 3 -3 3 -1 1464.15 82.8530 1 -3 3 1 1423.61 70.4001 3 -1 -3 -3 1401.72 71.1022 1 -1 -3 -3 1500.04 88.6273 3 -1 -3 3 1481.39 83.8606 2 -1 -3 3 1462.56 81.8166 3 -1 3 -3 1492.87 81.9785 1 -1 3 3 1429.70 80.0737 3 1 -3 -3 1364.93 77.6493 1 1 -3 3 1424.60 89.7560 2 1 3 -3 1469.91 71.5227 1 1 3 3 1379.40 73.2430 2 3 -3 -1 1430.55 79.6781 1 3 -3 -1 1441.10 80.2986 2 3 -1 -3 1533.54 81.6225 1 3 -1 3 1535.10 99.7315 2 3 1 -3 1537.21 74.8114 1 3 1 -3 1495.98 71.5468 2 3 1 3 1482.36 94.6939 2 3 3 -1 1361.31 84.5462 2 3 3 1 1421.77 86.7581 2 -3 -3 -2 13.6903 10.2634 3 -3 -3 2 1.48946 5.70347 3 -3 -2 -3 -1.6258 2.46901 1 -3 -2 -3 -1.7155 4.68992 3 -3 -2 3 7.46032 5.76548 3 -3 2 -3 0.13433 2.80002 1 -3 2 3 -4.7346 4.30756 3 -3 3 -2 7.46965 5.57635 1 -3 3 2 -6.2573 3.36102 3 -2 -3 -3 3.58947 2.23142 1 -2 -3 -3 -3.2458 6.00476 3 -2 -3 3 4.18372 6.45275 3 -2 3 -3 5.94602 4.36343 1 -2 3 3 4.74746 6.21526 3 2 -3 -3 3.92302 4.28338 1 2 -3 3 8.87927 8.21782 2 2 3 -3 1.83095 2.58534 1 2 3 -3 0.07001 2.75404 2 2 3 3 0.19630 3.34895 2 3 -3 -2 -0.0670 3.45518 1 3 -3 2 5.44962 5.89493 2 3 -2 -3 2.44292 5.04528 1 3 -2 3 0.45651 8.10016 2 3 2 -3 0.89374 2.29911 1 3 2 -3 6.45535 4.71992 2 3 2 3 9.10442 8.31799 2 3 3 -2 -1.8850 4.45793 2 3 3 2 0.81008 6.87853 2 -3 -3 -3 785.820 66.3917 3 -3 -3 3 762.551 66.9615 3 -3 3 -3 836.951 65.1935 1 -3 3 3 749.519 59.7975 3 3 -3 -3 780.605 60.6200 1 3 3 -3 759.793 57.6607 2 3 3 3 746.570 64.7669 2 -4 0 0 2543.93 105.758 1 -4 0 0 2631.83 117.979 3 0 -4 0 2671.45 120.972 2 0 -4 0 2725.39 114.027 3 0 0 -4 2668.28 119.664 1 0 0 4 2759.84 102.679 2 0 0 4 2916.32 113.808 3 0 4 0 2247.02 99.4350 1 4 0 0 2694.28 128.839 2 -4 0 -1 81.0092 17.2761 1 -4 0 -1 88.0796 18.6162 3 -4 0 1 94.5255 25.5769 3 -1 -4 0 66.6874 20.4519 3 -1 4 0 80.6619 19.2842 1 0 -1 -4 60.4473 17.4173 1 0 -1 4 91.9886 18.7064 2 0 -1 4 55.8943 14.1377 3 0 1 -4 87.0936 22.8535 1 0 1 4 68.0408 19.5747 3 1 -4 0 53.3042 17.7683 2 1 -4 0 69.0492 16.0505 3 1 4 0 95.7149 23.8270 2 4 0 -1 61.8922 14.4525 1 4 0 -1 80.2364 20.3012 2 4 0 1 63.7231 21.5571 2 0 -4 -1 73.6690 14.4854 1 0 -4 -1 83.1491 21.5363 3 0 -4 1 74.0530 22.3692 2 0 -4 1 64.4948 17.3493 3 0 4 -1 63.8970 14.2848 1 1 0 -4 85.2780 21.0865 1 1 0 4 40.8118 11.3396 2 1 0 4 68.2090 16.1610 3 4 -1 0 72.9029 20.9128 2 4 1 0 69.7730 21.9915 2 -4 -1 0 68.5956 21.4020 3 -4 1 0 78.1672 17.0144 3 -1 0 -4 95.9671 23.8927 1 -1 0 4 89.0552 23.1090 3 -4 -1 0 103.275 11.0974 1 4 -1 -1 64.8329 16.7017 1 4 -1 -1 69.8608 17.6887 2 -1 -4 1 64.1663 20.4827 2 -1 -4 1 56.7271 15.8764 3 -1 -1 -4 69.5087 19.2732 1 -1 -1 4 79.6879 14.4476 2 -1 -1 4 86.2008 21.9923 3 -1 1 -4 59.1142 17.8369 1 -1 1 4 56.3282 17.4405 3 -1 4 -1 60.6119 15.8729 1 1 -4 -1 44.8773 13.1930 1 1 -4 -1 65.0259 17.6696 2 1 4 1 81.3959 21.9227 2 1 1 -4 50.4266 16.3905 1 1 1 4 37.6808 10.1247 2 1 1 4 115.656 26.0766 3 1 4 -1 71.6209 12.7035 1 4 -1 1 53.1988 18.4440 2 4 1 -1 59.6204 11.2144 1 4 1 -1 78.6441 21.9052 2 4 1 1 41.5215 18.1789 2 1 -4 -1 62.8664 17.8288 3 1 -4 1 46.4777 17.8563 2 1 -4 1 67.3777 8.43462 3 1 -1 -4 55.9168 17.3604 1 1 -1 4 55.8641 15.0597 2 1 -1 4 54.4245 12.8998 3 -4 -1 -1 68.4438 8.75773 1 -4 -1 -1 69.9784 19.9913 3 -4 -1 1 65.5840 22.2134 3 -4 1 -1 72.5531 19.1228 1 -4 1 -1 58.5211 14.1284 3 -4 1 1 80.8353 20.5277 3 -1 -4 -1 48.9018 18.6659 3 2 0 4 2036.22 86.0361 3 4 -2 0 1901.74 110.100 2 4 2 0 1806.68 105.502 2 -2 -4 0 2083.86 113.416 3 0 2 -4 1899.74 97.8212 1 0 2 4 1984.00 99.5667 3 2 -4 0 1931.66 104.771 2 2 4 0 1891.62 105.091 2 4 0 -2 1894.47 88.0733 1 4 0 -2 2019.94 96.3042 2 -2 4 0 1991.85 79.5700 3 0 -2 -4 1898.46 96.8341 1 0 -2 4 2017.39 100.108 2 0 -2 4 1960.51 89.5841 3 -4 -2 0 1934.84 110.441 3 0 4 2 1966.65 92.7783 2 0 -4 -2 1834.17 100.916 3 0 -4 2 1963.73 108.353 2 0 -4 2 2075.59 90.8151 3 0 4 -2 1921.42 86.9942 1 4 0 2 1855.28 116.264 2 2 0 -4 2061.61 101.597 1 2 0 4 2083.95 110.133 2 -4 0 -2 1905.89 88.8183 1 -4 0 -2 1943.34 87.1870 3 -4 0 2 1972.95 106.777 3 -2 0 -4 2022.48 101.557 1 -2 0 4 1937.42 103.709 3 0 -4 -2 2012.31 88.2758 1 2 -4 1 63.7752 21.8128 2 2 4 -1 45.6856 17.1793 2 -2 -1 4 57.7928 19.5947 3 -2 1 -4 41.8751 15.0230 1 -4 2 -1 43.4502 14.7387 1 1 -4 -2 52.0880 14.9225 1 -2 4 1 60.7791 14.4136 3 -1 -2 -4 53.8029 15.1344 1 4 -1 2 24.4369 13.3511 2 -4 -2 1 23.8980 14.1356 3 2 -1 -4 36.0308 14.9675 1 -1 2 4 53.9040 17.9031 3 -4 -1 -2 41.5413 13.3842 3 1 -2 4 60.0428 19.6703 2 4 -2 -1 56.7152 17.4632 1 4 -2 -1 60.7327 14.4908 2 -2 -4 -1 50.5280 18.8596 3 -1 4 -2 45.8280 14.2462 1 4 2 1 28.4752 15.6409 2 -1 -4 2 47.7746 18.2008 2 -1 -4 2 75.2030 19.9314 3 -4 -1 -2 56.5079 12.5424 1 4 1 -2 43.7372 10.4566 1 4 1 -2 64.4921 17.8122 2 2 1 4 49.5613 15.5243 2 -4 1 2 56.0310 18.8053 3 1 -4 -2 49.5617 15.8013 3 1 4 2 51.8224 15.8856 2 1 2 -4 42.3915 14.5977 1 -1 -2 4 52.4422 12.8543 2 -1 -2 4 54.7982 17.8299 3 -4 -2 -1 48.4125 20.6510 3 2 -4 -1 56.3265 16.6958 1 4 -2 1 31.7330 16.3723 2 4 2 -1 32.1903 14.3762 2 -2 -1 -4 81.4499 22.0284 1 4 1 2 52.0115 20.9849 2 1 -4 2 45.9633 19.0423 2 -4 1 -2 50.2274 15.8428 1 1 4 -2 52.5789 11.9536 1 -2 1 4 50.3010 17.4563 3 -1 -4 -2 50.9195 20.2648 3 2 4 1 68.6505 21.6523 2 4 -1 -2 71.1563 19.3982 1 -2 -4 1 49.6772 18.5637 3 -2 4 -1 56.9140 17.0922 1 -4 2 1 52.0793 13.7887 3 2 -4 -1 44.5135 14.7015 2 1 -2 -4 71.4350 21.8427 1 -4 -1 2 86.8422 27.1375 3 2 1 -4 36.0400 13.4457 1 -1 2 -4 33.7854 13.6214 1 2 -1 4 22.7956 10.5747 2 4 -2 2 1405.04 102.525 2 -2 -2 -4 1465.84 79.1335 1 4 -2 -2 1520.64 83.9735 1 2 2 4 1425.82 84.5245 2 2 4 -2 1441.67 90.6327 2 -4 -2 2 1404.71 96.7456 3 -4 -2 -2 1485.33 89.3779 3 -2 -2 -4 1438.63 85.0306 3 -2 -2 4 1399.29 87.0247 3 -2 2 -4 1464.46 87.3484 1 -2 2 4 1388.57 84.6419 3 -2 4 -2 1512.27 88.1644 1 -2 4 2 1329.87 76.2726 3 2 -4 -2 1464.60 83.0038 1 2 -4 2 1381.86 94.4093 2 2 -2 -4 1463.00 87.7434 1 2 -2 4 1142.91 89.2417 2 2 2 -4 1424.64 77.0151 1 2 4 2 1441.67 86.5854 2 -4 2 2 1356.57 79.6199 3 -4 2 -2 1439.61 83.7038 1 4 2 -2 1465.66 87.7102 2 4 2 2 1431.47 98.1375 2 -2 -4 -2 1403.24 92.2107 3 -2 -4 2 1392.59 90.2747 3 0 -3 -4 16.7565 5.82094 1 -4 3 0 14.5044 9.91125 1 -4 -3 0 2.98394 7.18641 3 0 4 -3 16.2729 6.59697 1 3 0 -4 8.60952 6.30171 1 3 0 4 19.5247 8.46424 2 4 -3 0 5.86671 4.85907 2 4 3 0 6.36770 6.08875 2 0 3 -4 5.11684 4.36973 1 0 3 4 7.32031 5.89893 3 3 -4 0 11.9008 4.55472 2 3 4 0 6.36835 6.45343 2 4 0 -3 13.2953 5.94653 1 4 0 3 17.6659 14.1518 2 0 -3 4 8.73214 5.14750 2 0 -4 3 16.5325 8.72063 2 -3 -4 0 14.3333 10.6181 3 -3 4 0 10.5913 8.77650 1 0 -4 -3 11.0491 7.55137 3 -4 0 -3 12.4499 2.90905 1 -4 0 3 -5.0743 6.47967 3 -3 0 4 6.75954 9.13088 3 0 -4 -3 4.80135 2.87365 1 -3 0 -4 12.3299 5.63451 1 -4 3 -1 30.3934 11.2834 1 3 4 -1 31.6996 13.9878 2 -4 -3 1 21.8920 12.5004 3 -1 -3 -4 37.9211 14.8268 3 -4 -1 -3 28.7179 9.28957 3 4 3 1 23.3996 12.5654 2 -3 -1 4 26.3544 14.4471 3 -1 3 4 26.7468 13.2466 3 -3 -4 -1 40.9295 18.9550 3 1 -3 4 38.7788 17.8574 2 1 3 -4 20.0092 6.57599 1 -1 -4 3 15.9994 8.32247 3 -1 4 -3 39.7064 14.7793 1 3 -4 1 26.5602 14.6626 2 3 -1 -4 50.2060 17.1317 1 1 4 3 37.3132 12.0639 2 -3 1 -4 22.7632 10.0980 1 3 1 4 21.9517 11.5205 2 4 -1 3 28.3190 14.1375 2 4 -3 -1 24.4141 6.91332 2 -1 -3 -4 13.3602 5.35577 1 4 1 -3 20.2481 7.43360 1 1 -4 -3 25.9639 10.3527 1 4 -3 -1 18.9716 8.59482 1 -4 1 3 25.5704 11.1121 3 -1 -4 3 25.3350 12.7056 2 -3 1 4 14.7150 10.6573 3 -1 -4 -3 46.2686 16.5962 3 1 -4 3 19.4857 11.9847 2 3 -4 -1 35.0652 10.5035 2 -1 4 3 32.8117 13.3846 3 -1 3 -4 36.3822 13.5125 1 3 1 -4 29.3908 11.2110 1 3 4 1 23.3321 13.7894 2 4 -1 -3 18.2365 8.38528 1 -3 -1 -4 29.5119 10.8091 1 -3 -1 -4 11.4215 4.93487 3 -4 -3 -1 27.8108 14.8837 3 -1 -3 4 36.0195 9.68013 3 4 1 3 4.93785 7.44207 2 -3 4 -1 41.2664 16.1906 1 3 -4 -1 19.9647 8.87613 1 4 3 -1 25.5753 14.4193 2 -1 -3 4 27.1387 9.78856 2 -4 -1 3 15.8144 10.5398 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5.62175 5.66686 2 -4 -4 0 732.205 68.5418 3 -4 0 -4 800.332 58.8515 1 -4 0 4 830.761 72.0274 3 -4 4 0 850.873 64.7733 1 0 -4 -4 775.281 56.6448 1 0 -4 4 803.529 67.1395 2 0 4 -4 830.792 58.0551 1 0 4 4 820.172 65.1550 3 4 -4 0 816.347 67.4990 2 4 0 -4 838.682 60.8024 1 4 0 4 726.219 77.2486 2 4 4 0 814.837 69.7754 2 -4 -4 -1 39.4992 19.4118 3 -4 -4 1 22.4244 12.6432 3 -4 -1 4 27.0898 13.5339 3 -4 1 -4 23.2482 7.96997 1 -4 1 4 9.46127 8.89758 3 -4 4 -1 34.7349 12.3980 1 -1 -4 -4 30.6952 11.9956 3 -1 -4 4 35.1657 14.6748 2 -1 4 -4 35.1208 12.0463 1 -1 4 4 32.8010 15.0394 3 1 -4 -4 32.4312 12.6334 1 1 -4 4 14.1921 9.43870 2 1 4 -4 7.03324 4.71287 1 4 -4 -1 20.0187 9.38792 1 4 -4 1 18.5465 7.65857 2 4 -1 -4 25.6731 11.6907 1 4 -1 4 18.5398 11.0040 2 4 1 -4 37.1209 11.3299 1 4 1 4 32.2484 11.8239 2 4 4 -1 20.0736 8.96414 2 4 4 1 45.0021 20.3381 2 -4 -4 -2 595.752 60.5647 3 -4 -4 2 586.864 61.5484 3 -4 -2 -4 672.140 55.6062 3 -4 -2 4 548.675 58.8059 3 -4 2 -4 660.148 60.2064 1 -4 2 4 602.337 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1 6 2 -1 39.8957 13.1688 2 -6 -2 -1 42.3842 12.5885 3 -2 -1 -6 42.8182 13.6760 1 -6 -1 2 24.8764 13.8455 3 -1 2 -6 37.0500 13.4325 1 2 6 1 26.2819 13.0793 2 6 -1 -2 26.1032 8.50625 1 1 2 6 43.1415 10.8065 3 6 1 2 26.2571 12.5527 2 -6 1 -2 28.6525 5.11234 1 6 -2 1 40.2881 10.7250 2 2 1 -6 27.9005 9.21921 1 1 -6 2 28.1360 13.4788 2 1 -2 -6 40.0503 14.3055 1 -6 2 1 22.2066 8.20922 1 1 6 -2 23.8992 8.77483 2 -1 -6 -2 19.3896 10.4046 3 -2 1 6 14.6176 8.00042 3 6 2 2 363.093 72.1016 2 6 2 -2 423.179 46.1022 2 2 6 -2 406.610 51.7088 2 2 2 6 474.490 43.4230 3 2 6 2 419.297 45.9096 2 6 -2 -2 427.438 42.7268 1 -6 -2 2 490.480 55.3529 3 -6 2 -2 443.852 45.2709 1 -2 -6 -2 387.620 49.5601 3 2 -2 -6 368.652 46.8107 1 2 2 -6 434.207 42.7820 1 -2 2 6 382.036 47.9132 3 -2 6 -2 420.086 41.4741 1 2 -6 -2 405.428 40.6981 1 2 -6 2 373.135 48.0222 2 -2 2 -6 400.806 47.6000 1 -2 -2 6 415.229 42.8504 3 -2 -6 2 394.870 41.8921 3 -2 -2 -6 332.185 39.1504 1 0 -3 -6 12.7406 5.67433 1 0 3 -6 3.12389 5.68168 1 0 3 6 8.21861 6.74274 3 -3 0 -6 16.7344 5.89994 1 -6 -3 0 -3.1121 10.5019 3 -6 3 0 15.1932 4.26737 1 3 -6 0 16.1070 7.12383 2 3 6 0 -3.2126 5.71214 2 -3 6 0 19.9889 6.84288 1 6 3 0 9.79910 8.01581 2 0 -6 -3 20.2170 7.94540 3 0 -6 3 4.60791 6.22295 2 3 0 -6 10.6247 6.63803 1 6 -3 0 20.6211 9.09119 2 -3 -6 0 27.4036 9.32730 3 -3 0 6 15.0994 8.19885 3 6 0 3 17.9552 12.1831 2 -6 0 3 36.4107 13.0258 3 1 3 -6 52.7998 13.7425 1 -3 -6 -1 19.4750 15.3231 3 -3 1 -6 26.9886 8.63133 1 -6 1 3 5.90470 9.91392 3 -6 -3 1 19.8184 11.7951 3 -6 3 -1 51.5834 14.0243 1 3 -6 1 40.5833 7.79612 2 6 3 1 47.6400 15.3556 2 -1 -3 -6 33.3922 8.10239 1 3 6 -1 36.7531 13.1936 2 -3 -1 6 30.6667 12.3140 3 -1 3 6 48.2567 16.2667 3 6 -1 3 19.5192 9.50796 2 -3 6 1 37.1066 12.2951 1 3 -1 -6 40.3484 15.8366 1 -6 3 1 42.8447 13.8962 1 3 6 1 35.2183 11.7871 2 6 -1 -3 41.0198 10.3281 1 1 -3 -6 34.1191 9.37846 1 6 3 -1 54.6544 17.2347 2 1 3 6 36.3720 10.2562 3 1 -6 3 44.6733 14.4701 2 -1 3 -6 58.1039 16.4999 1 3 1 -6 38.2718 15.5258 1 -6 1 -3 57.5493 10.7654 1 -6 -3 -1 24.6450 13.4609 3 -3 1 6 39.8128 12.4207 3 -3 -6 1 33.0942 12.0094 3 -3 6 -1 37.9458 9.23575 1 6 1 3 22.9292 12.7999 2 -6 -1 3 55.5130 19.1035 3 -3 -1 -6 38.7987 11.3622 1 -1 6 3 8.74769 7.51060 3 -6 -3 2 40.6578 11.5174 3 -6 2 3 -1.6587 9.55236 3 -3 -6 -2 32.3049 12.0622 3 6 -2 3 2.96459 9.21093 2 -3 -2 6 23.0542 9.40459 3 -3 2 -6 7.64678 5.16998 1 3 -6 2 11.7506 7.72005 2 3 6 -2 4.98360 6.44105 2 -2 6 -3 -0.9170 6.20459 1 6 3 2 16.4216 8.15115 2 2 -6 -3 15.3892 5.72057 1 -2 3 6 12.6648 7.99102 3 2 -3 6 20.7076 9.30920 2 3 -2 -6 8.28268 6.37008 1 -6 3 -2 8.64226 5.22135 1 2 3 -6 13.4563 5.36850 1 6 -3 -2 21.9638 7.33033 1 6 2 3 -2.6132 7.01445 2 2 6 -3 20.5873 11.7357 2 -3 6 -2 14.0393 5.52523 1 2 3 6 35.8934 8.92315 3 -6 -2 3 -3.3150 9.98490 3 -3 -6 2 24.4823 11.4819 3 -6 2 -3 14.6342 5.94574 1 -3 2 6 13.8886 8.98600 3 6 -2 -3 6.90691 5.31256 1 3 2 -6 14.7131 5.35738 1 -6 -3 -2 9.05200 10.0538 3 6 -3 2 -20.852 9.57318 2 -2 3 -6 9.06460 5.85997 1 3 6 2 5.93477 6.29553 2 2 -3 -6 12.7352 6.01478 1 3 -2 6 12.0280 8.80496 2 -2 6 3 11.7095 7.48675 3 3 -6 -2 13.7790 5.78768 1 2 -6 3 13.8339 6.98147 2 6 3 -2 9.60715 7.62378 2 -2 -6 -3 7.90454 10.0418 3 -3 -3 6 25.7896 10.5774 3 3 -6 -3 8.38160 6.52887 1 3 -6 3 28.1295 15.2591 2 3 -3 -6 41.8921 13.0711 1 -3 -6 -3 27.1377 10.9125 3 3 3 6 7.06035 10.7461 3 3 6 -3 32.9098 9.71595 2 3 6 3 37.3776 11.6420 2 6 -3 -3 22.9684 7.18659 1 -3 3 -6 37.2314 10.4882 1 -3 3 6 44.8777 12.1275 3 -3 -6 3 -5.3050 11.3153 3 6 3 3 0.89786 8.49895 2 3 -3 6 44.8724 11.1108 2 -3 6 -3 29.7768 7.76508 1 6 -3 3 10.7974 9.70676 2 -6 -3 3 24.6323 11.3418 3 0 6 4 289.485 48.7127 3 -4 0 -6 280.630 33.8355 1 0 -6 4 258.678 51.3324 2 -6 -4 0 262.778 50.5452 3 6 4 0 203.165 47.2728 2 -6 0 4 233.999 47.3608 3 -4 -6 0 226.608 50.0287 3 -4 6 0 216.133 39.1935 1 0 -4 -6 253.610 28.6220 1 -4 0 6 232.626 48.1545 3 -6 4 0 223.032 40.6835 1 4 0 -6 262.605 32.8042 1 0 4 6 254.648 32.0704 3 4 6 0 228.822 50.4697 2 0 4 -6 284.448 48.3069 1 4 6 -1 13.1366 9.44416 2 -4 -6 -1 6.03493 10.6518 3 6 -1 4 7.10858 10.8677 2 -6 -4 1 16.3074 12.6006 3 -6 1 4 31.2917 10.5214 3 -6 4 -1 13.7038 4.88017 1 4 -6 1 -7.9280 9.08421 2 6 4 1 -3.9977 6.37959 2 -1 4 6 10.1762 8.27282 3 -4 6 1 27.2915 12.5909 1 -4 -1 6 16.4464 11.3658 3 4 -1 -6 32.4798 8.44933 1 -4 1 -6 12.3502 5.66158 1 4 6 1 9.64595 6.54763 2 6 -1 -4 11.0283 5.88120 1 1 4 6 25.0514 8.64186 3 -4 6 -1 21.9159 8.52465 1 -6 -1 4 29.4605 11.5279 3 -6 -4 -1 -12.135 11.0545 3 6 1 4 27.3951 10.2054 2 1 -4 -6 21.9448 6.33874 1 4 1 -6 24.0748 6.32625 1 -1 6 4 29.8505 13.1739 3 1 -6 4 9.07086 8.04786 2 6 4 -1 13.5834 7.65287 2 4 -1 6 -5.3544 10.9007 2 -1 -6 -4 18.2513 11.2591 3 -4 1 6 14.8355 9.41224 3 -1 4 -6 33.4111 7.57438 1 -4 -6 1 16.2811 13.3004 3 -6 4 1 27.4578 8.46098 1 6 -4 1 23.2240 10.1335 2 -6 2 4 170.051 32.5572 3 4 -6 2 148.732 20.7977 2 -2 6 -4 205.355 37.8671 1 -4 -2 6 221.681 40.1296 3 2 -4 6 197.057 24.9987 2 2 -6 -4 212.238 24.7093 1 6 -2 -4 163.082 29.8960 1 2 4 6 170.612 29.7726 3 -6 2 -4 191.424 22.1810 1 6 2 4 207.723 49.9796 2 -4 -6 2 216.049 20.2585 3 -6 -4 -2 110.727 24.4597 3 2 -4 -6 172.910 35.5033 1 -4 6 -2 185.385 40.1587 1 -2 6 4 231.958 27.1224 3 4 6 2 186.372 41.7728 2 2 6 -4 237.081 46.2841 2 4 -2 6 141.229 27.2714 2 6 -4 2 178.641 24.8651 2 6 4 -2 156.909 21.6919 2 0 0 -7 7.94208 6.04643 1 0 7 0 9.90662 5.34520 2 7 0 0 29.3399 9.59879 2 0 -1 -7 8.80603 6.89574 1 0 1 -7 8.32433 5.72763 1 0 1 7 26.7533 9.01697 3 1 -7 0 1.47448 7.63660 2 1 7 0 1.88314 5.47459 2 7 0 1 -3.3588 9.07984 2 1 0 -7 1.38277 4.72213 1 7 -1 0 4.44362 10.5763 2 7 1 0 -2.1747 9.00276 2 -1 0 7 4.12848 8.86015 3 0 7 1 -2.1631 5.63317 2 -1 0 -7 -2.4753 6.39140 1 1 1 -7 133.186 30.4126 1 -1 1 7 196.313 36.2337 3 1 -7 1 249.623 50.7464 2 1 -1 -7 223.319 43.8570 1 -1 1 -7 139.962 32.6634 1 7 1 -1 221.797 22.6826 2 7 1 1 107.652 28.6034 2 1 7 -1 190.810 44.3349 2 1 7 1 161.972 33.0525 2 -7 -1 1 214.866 37.3934 3 -1 -7 -1 158.405 24.9057 3 -1 -1 -7 205.988 42.0945 1 2 7 0 16.3099 6.37817 2 7 0 2 5.16342 10.4661 2 0 -2 -7 8.32062 5.52711 1 0 2 -7 16.4631 6.66901 1 2 -7 0 -8.9810 8.66274 2 -7 0 2 5.02743 11.3954 3 -2 -7 0 42.3829 12.4465 3 -2 0 -7 6.03416 6.31171 1 -2 0 7 9.24401 10.0834 3 0 2 7 36.8465 8.84879 3 0 -7 2 20.7805 9.38285 2 2 0 -7 15.4876 6.57120 1 7 2 0 10.5853 9.54286 2 -7 2 0 5.99942 5.55708 1 0 -7 -2 43.6596 10.7204 3 -7 -2 0 6.35185 11.8638 3 1 2 -7 -4.4726 5.99348 1 -2 1 -7 7.33863 6.42498 1 2 -7 1 4.72663 8.20489 2 2 7 -1 -1.7211 6.41085 2 -1 2 7 -3.0661 9.76104 3 7 -1 2 20.9416 10.4735 2 2 -1 -7 2.84947 5.54305 1 -2 -1 7 6.48359 10.7972 3 -7 -2 1 28.0303 12.2369 3 7 2 1 -8.2035 7.78900 2 -1 -2 -7 -5.1932 5.93346 1 -2 -7 -1 8.27810 12.0844 3 1 -2 -7 3.22275 6.55944 1 -7 2 1 -5.0328 5.62137 1 2 7 1 -11.675 6.74734 2 -1 2 -7 7.82671 6.24870 1 7 2 -1 16.6213 9.88552 2 -2 -1 -7 8.33398 6.56455 1 -7 -1 2 17.8330 11.9638 3 1 2 7 8.60953 9.04845 3 -2 1 7 0.23132 9.77655 3 -1 -7 -2 3.60571 12.1546 3 1 -7 2 -3.2554 6.37800 2 1 7 -2 2.28012 5.72941 2 7 1 2 8.17677 8.21203 2 2 1 -7 -0.4142 5.85778 1 7 -2 1 -13.044 11.9751 2 -7 -2 2 15.7851 13.2105 3 2 7 2 5.89336 7.36226 2 2 2 -7 8.45345 6.21391 1 -2 -2 -7 -1.8522 6.42489 1 -3 7 0 -5.1880 5.79337 1 -7 0 3 9.67314 13.4346 3 -7 -3 -1 98.0735 19.6537 3 -1 7 3 93.4289 15.7427 3 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 38014 _shelx_res_file ; TITL mue84a_0m in Pm-3m CELL 0.71073 4.74080 4.74080 4.74080 90.0000 90.0000 90.0000 ZERR 1.00 0.00590 0.00590 0.00590 0.0000 0.0000 0.0000 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 SI CA UNIT 1 1 3 TEMP 227.000 SIZE 0.01 0.02 0.02 ACTA L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.009200 0.049200 EXTI 0.046070 FVAR 1.96921 CA 3 0.500000 0.000000 0.000000 10.06250 0.01279 0.03897 = 0.03897 0.00000 0.00000 0.00000 SI 2 0.500000 0.500000 0.500000 10.02083 0.01885 0.01885 = 0.01885 0.00000 0.00000 0.00000 O 1 0.000000 0.000000 0.000000 10.02083 0.01667 0.01667 = 0.01667 0.00000 0.00000 0.00000 HKLF 4 REM mue84a_0m in Pm-3m REM R1 = 0.0199 for 58 Fo > 4sig(Fo) and 0.0287 for all 73 data REM 6 parameters refined using 0 restraints END WGHT 0.0084 0.0504 REM Highest difference peak 0.451, deepest hole -0.530, 1-sigma level 0.062 Q1 1 0.5000 -0.5000 0.0000 10.06250 0.05 0.45 Q2 1 0.0000 0.0000 0.1653 10.12500 0.05 0.32 Q3 1 0.5000 0.5000 0.1610 10.12500 0.05 0.22 Q4 1 0.4121 0.0000 0.0000 10.12500 0.05 0.18 Q5 1 0.5000 0.1372 0.1372 10.25000 0.05 0.17 Q6 1 0.3506 0.3506 0.3506 10.16667 0.05 0.13 Q7 1 0.3034 0.1517 0.3035 10.50000 0.05 0.13 Q8 1 0.5000 0.0799 0.0000 10.25000 0.05 0.11 Q9 1 0.2770 0.1322 0.1322 10.50000 0.05 0.10 Q10 1 0.3850 0.1347 0.3850 10.50000 0.05 0.09 Q11 1 0.3211 0.0000 0.0000 10.12500 0.05 0.06 Q12 1 0.5000 0.3102 0.1388 10.50000 0.05 0.06 Q13 1 0.5000 0.2050 0.3296 10.50000 0.05 0.06 Q14 1 0.5000 0.0000 0.2130 10.25000 0.05 0.02 Q15 1 0.5000 0.0000 0.2977 10.25000 0.05 0.01 ; _shelx_res_checksum 68273 _shelxl_version_number .2013 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 Ca Ca 0.5000 0.0000 0.0000 0.0302(3) Uani d 1 . . Si Si 0.5000 0.5000 0.5000 0.0189(4) Uani d 1 . . O O 0.0000 0.0000 0.0000 0.0167(8) 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 Ca 0.0128(4) 0.0390(4) 0.0390(4) 0.000 0.000 0.000 Si 0.0189(4) 0.0189(4) 0.0189(4) 0.000 0.000 0.000 O 0.0167(8) 0.0167(8) 0.0167(8) 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 '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 O Ca O 1_655 . 180.0 O Ca Si 1_655 . 90.0 O Ca Si . . 90.0 O Ca Ca 1_655 5_545 135.0 O Ca Ca . 5_545 45.0 Si Ca Ca . 5_545 120.0 O Ca Si 1_655 1_544 90.0 O Ca Si . 1_544 90.0 Si Ca Si . 1_544 180.0 Ca Ca Si 5_545 1_544 60.0 O Ca Ca 1_655 9_655 45.0 O Ca Ca . 9_655 135.0 Si Ca Ca . 9_655 60.0 Ca Ca Ca 5_545 9_655 120.0 Si Ca Ca 1_544 9_655 120.0 O Ca Ca 1_655 5_655 45.0 O Ca Ca . 5_655 135.0 Si Ca Ca . 5_655 60.0 Ca Ca Ca 5_545 5_655 180.0 Si Ca Ca 1_544 5_655 120.0 Ca Ca Ca 9_655 5_655 60.0 O Ca Ca 1_655 9_554 135.0 O Ca Ca . 9_554 45.0 Si Ca Ca . 9_554 120.0 Ca Ca Ca 5_545 9_554 60.0 Si Ca Ca 1_544 9_554 60.0 Ca Ca Ca 9_655 9_554 180.0 Ca Ca Ca 5_655 9_554 120.0 O Ca Ca 1_655 5_645 45.0 O Ca Ca . 5_645 135.0 Si Ca Ca . 5_645 120.0 Ca Ca Ca 5_545 5_645 90.0 Si Ca Ca 1_544 5_645 60.0 Ca Ca Ca 9_655 5_645 60.0 Ca Ca Ca 5_655 5_645 90.0 Ca Ca Ca 9_554 5_645 120.0 O Ca Ca 1_655 9 135.0 O Ca Ca . 9 45.0 Si Ca Ca . 9 60.0 Ca Ca Ca 5_545 9 60.0 Si Ca Ca 1_544 9 120.0 Ca Ca Ca 9_655 9 90.0 Ca Ca Ca 5_655 9 120.0 Ca Ca Ca 9_554 9 90.0 Ca Ca Ca 5_645 9 120.0 O Ca Ca 1_655 9_654 45.0 O Ca Ca . 9_654 135.0 Si Ca Ca . 9_654 120.0 Ca Ca Ca 5_545 9_654 120.0 Si Ca Ca 1_544 9_654 60.0 Ca Ca Ca 9_655 9_654 90.0 Ca Ca Ca 5_655 9_654 60.0 Ca Ca Ca 9_554 9_654 90.0 Ca Ca Ca 5_645 9_654 60.0 Ca Ca Ca 9 9_654 180.0 O Ca Ca 1_655 5 135.0 O Ca Ca . 5 45.0 Si Ca Ca . 5 60.0 Ca Ca Ca 5_545 5 90.0 Si Ca Ca 1_544 5 120.0 Ca Ca Ca 9_655 5 120.0 Ca Ca Ca 5_655 5 90.0 Ca Ca Ca 9_554 5 60.0 Ca Ca Ca 5_645 5 180.0 Ca Ca Ca 9 5 60.0 Ca Ca Ca 9_654 5 120.0 Ca Si Ca 9_665 . 120.0 Ca Si Ca 9_665 9 180.0 Ca Si Ca . 9 60.0 Ca Si Ca 9_665 5_656 60.0 Ca Si Ca . 5_656 120.0 Ca Si Ca 9 5_656 120.0 Ca Si Ca 9_665 1_566 60.0 Ca Si Ca . 1_566 180.0 Ca Si Ca 9 1_566 120.0 Ca Si Ca 5_656 1_566 60.0 Ca Si Ca 9_665 5 120.0 Ca Si Ca . 5 60.0 Ca Si Ca 9 5 60.0 Ca Si Ca 5_656 5 180.0 Ca Si Ca 1_566 5 120.0 Ca Si Ca 9_665 1_565 60.0 Ca Si Ca . 1_565 90.0 Ca Si Ca 9 1_565 120.0 Ca Si Ca 5_656 1_565 120.0 Ca Si Ca 1_566 1_565 90.0 Ca Si Ca 5 1_565 60.0 Ca Si Ca 9_665 5_556 120.0 Ca Si Ca . 5_556 120.0 Ca Si Ca 9 5_556 60.0 Ca Si Ca 5_656 5_556 90.0 Ca Si Ca 1_566 5_556 60.0 Ca Si Ca 5 5_556 90.0 Ca Si Ca 1_565 5_556 120.0 Ca Si Ca 9_665 5_655 60.0 Ca Si Ca . 5_655 60.0 Ca Si Ca 9 5_655 120.0 Ca Si Ca 5_656 5_655 90.0 Ca Si Ca 1_566 5_655 120.0 Ca Si Ca 5 5_655 90.0 Ca Si Ca 1_565 5_655 60.0 Ca Si Ca 5_556 5_655 180.0 Ca Si Ca 9_665 1_556 120.0 Ca Si Ca . 1_556 90.0 Ca Si Ca 9 1_556 60.0 Ca Si Ca 5_656 1_556 60.0 Ca Si Ca 1_566 1_556 90.0 Ca Si Ca 5 1_556 120.0 Ca Si Ca 1_565 1_556 180.0 Ca Si Ca 5_556 1_556 60.0 Ca Si Ca 5_655 1_556 120.0 Ca Si Ca 9_665 9_655 90.0 Ca Si Ca . 9_655 60.0 Ca Si Ca 9 9_655 90.0 Ca Si Ca 5_656 9_655 60.0 Ca Si Ca 1_566 9_655 120.0 Ca Si Ca 5 9_655 120.0 Ca Si Ca 1_565 9_655 120.0 Ca Si Ca 5_556 9_655 120.0 Ca Si Ca 5_655 9_655 60.0 Ca Si Ca 1_556 9_655 60.0 Ca Si Ca 9_665 9_565 90.0 Ca Si Ca . 9_565 120.0 Ca Si Ca 9 9_565 90.0 Ca Si Ca 5_656 9_565 120.0 Ca Si Ca 1_566 9_565 60.0 Ca Si Ca 5 9_565 60.0 Ca Si Ca 1_565 9_565 60.0 Ca Si Ca 5_556 9_565 60.0 Ca Si Ca 5_655 9_565 120.0 Ca Si Ca 1_556 9_565 120.0 Ca Si Ca 9_655 9_565 180.0 Ca O Ca 9 . 90.0 Ca O Ca 9 1_455 90.0 Ca O Ca . 1_455 180.0 Ca O Ca 9 5_545 90.0 Ca O Ca . 5_545 90.0 Ca O Ca 1_455 5_545 90.0 Ca O Ca 9 5 90.0 Ca O Ca . 5 90.0 Ca O Ca 1_455 5 90.0 Ca O Ca 5_545 5 180.0 Ca O Ca 9 9_554 180.0 Ca O Ca . 9_554 90.0 Ca O Ca 1_455 9_554 90.0 Ca O Ca 5_545 9_554 90.0 Ca O Ca 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 Ca O 1_655 2.370(3) Ca O . 2.370(3) Ca Si . 3.352(4) Ca Ca 5_545 3.352(4) Ca Si 1_544 3.352(4) Ca Ca 9_655 3.352(4) Ca Ca 5_655 3.352(4) Ca Ca 9_554 3.352(4) Ca Ca 5_645 3.352(4) Ca Ca 9 3.352(4) Ca Ca 9_654 3.352(4) Ca Ca 5 3.352(4) Si Ca 9_665 3.352(4) Si Ca 9 3.352(4) Si Ca 5_656 3.352(4) Si Ca 1_566 3.352(4) Si Ca 5 3.352(4) Si Ca 1_565 3.352(4) Si Ca 5_556 3.352(4) Si Ca 5_655 3.352(4) Si Ca 1_556 3.352(4) Si Ca 9_655 3.352(4) Si Ca 9_565 3.352(4) O Ca 9 2.370(3) O Ca 1_455 2.370(3) O Ca 5_545 2.370(3) O Ca 5 2.370(3) O Ca 9_554 2.370(3)