#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023392.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_2023392 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 orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2c 2ab' _space_group_name_H-M_alt 'P b n m' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b n 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 4 _cell_length_a 6.660(2) _cell_length_b 6.646(2) _cell_length_c 9.411(3) _cell_measurement_reflns_used 759 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 34.67 _cell_measurement_theta_min 4.33 _cell_volume 416.6(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 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _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 0.0730 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 6539 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 35.177 _diffrn_reflns_theta_min 2.164 _exptl_absorpt_coefficient_mu 4.045 _exptl_absorpt_correction_T_max 0.272 _exptl_absorpt_correction_T_min 0.188 _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 2.620 _exptl_crystal_description block _exptl_crystal_F_000 328 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 2.108 _refine_diff_density_min -1.464 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 1020 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0862 _refine_ls_R_factor_gt 0.0711 _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^)+(0.0608P)^2^+5.6205P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1853 _refine_ls_wR_factor_ref 0.1957 _reflns_number_gt 818 _reflns_number_total 1020 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3SiO_100K _cod_original_cell_volume 416.5(2) _cod_database_code 2023392 _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 0.923 _shelx_estimated_absorpt_t_max 0.961 _shelx_hkl_file ; -1 0 0 0.73371 1.57112 3 1 0 0 0.17590 1.03621 2 1 0 0 0.69775 1.73394 1 2 0 0 0.53846 2.86008 2 -2 0 0 -1.4457 4.43137 3 2 0 0 -1.8837 4.50446 1 -3 0 0 0.44560 2.09254 3 3 0 0 1.23444 2.38218 1 3 0 0 0.03745 0.64730 2 4 0 0 5771.70 122.059 1 4 0 0 5416.17 82.3513 2 -4 0 0 5667.66 122.196 3 5 0 0 -1.3548 1.00881 2 5 0 0 0.33269 1.96322 1 -5 0 0 1.35844 3.03690 3 -6 0 0 12.3290 8.65802 3 6 0 0 9.71751 6.76739 1 -7 0 0 -0.4011 4.37782 3 7 0 0 1.78225 5.11744 1 8 0 0 863.234 65.1809 1 -8 0 0 912.071 70.3318 3 9 0 0 1.55790 5.29135 1 -9 0 0 -1.2023 4.46647 3 10 0 0 55.6466 13.1283 1 -10 0 0 46.3808 16.5637 3 0 -1 0 -1.2133 1.18606 1 0 1 0 0.41508 1.81954 2 0 -1 0 -0.9314 0.69506 3 1 -1 0 490.893 21.4624 1 -1 1 0 489.591 15.0075 2 -1 -1 0 499.569 18.1872 3 -1 1 0 513.269 20.0178 3 1 1 0 493.178 19.1603 1 -2 1 0 62.1310 9.27632 3 2 -1 0 54.4161 11.2552 1 2 1 0 65.3078 11.2739 1 -2 1 0 61.0002 4.85035 2 -2 -1 0 60.4281 8.51721 3 2 1 0 54.5632 7.47304 2 3 -1 0 208.016 9.41653 2 -3 -1 0 225.833 19.4402 3 3 -1 0 233.832 21.7446 1 -3 1 0 230.110 20.3758 3 3 1 0 188.389 17.4761 1 3 1 0 201.058 14.9578 2 4 -1 0 110.964 20.9502 1 4 -1 0 114.961 7.16002 2 -4 -1 0 112.091 15.7855 3 4 1 0 110.785 11.5743 2 4 1 0 101.170 14.5768 1 -4 1 0 104.284 20.4458 3 -5 -1 0 0.27586 4.08138 3 5 1 0 5.69410 4.96633 1 5 -1 0 -2.2413 3.05001 1 -5 1 0 0.23975 2.22069 3 5 1 0 3.50031 1.80863 2 6 -1 0 111.892 27.7086 1 -6 -1 0 154.232 30.6971 3 -6 1 0 135.055 27.9123 3 6 1 0 107.426 23.5330 1 7 -1 0 5.53491 5.72947 1 -7 1 0 8.28814 8.44426 3 7 1 0 16.0689 8.19759 1 -7 -1 0 4.04905 5.84571 3 -8 1 0 109.705 29.2539 3 -8 -1 0 111.935 29.5484 3 8 -1 0 117.775 28.5978 1 8 1 0 110.570 27.1789 1 9 1 0 31.4873 9.75327 1 -9 1 0 62.8492 23.7092 3 -9 -1 0 39.2600 11.4384 3 9 -1 0 44.4623 14.4083 1 10 -1 0 104.613 23.5784 1 10 1 0 101.086 23.6893 1 -10 1 0 140.739 32.6106 3 -10 -1 0 115.428 28.0607 3 0 -2 0 5.33427 4.13018 3 0 -2 0 3.60459 4.94987 1 0 2 0 5.07649 5.35690 2 -1 -2 0 40.3317 8.41958 1 -1 -2 0 48.9975 6.33775 3 -1 2 0 53.4888 7.61184 3 -1 2 0 51.4529 7.17176 2 1 2 0 41.4649 8.87410 2 1 -2 0 52.4788 10.5132 1 2 2 0 9632.40 135.828 1 -2 2 0 9999.99 142.641 3 -2 2 0 9667.84 117.792 2 -2 -2 0 9467.25 132.629 3 2 2 0 9471.10 141.869 2 2 -2 0 9759.33 152.250 1 3 -2 0 36.6252 11.7543 1 3 2 0 30.7359 9.71846 1 -3 2 0 33.0688 10.1457 3 -3 2 0 32.2209 4.04634 2 -3 -2 0 26.4459 8.54057 3 3 2 0 24.6324 8.07856 2 4 -2 0 8.01883 1.96463 2 4 2 0 4.17284 3.87878 2 4 -2 0 7.35956 6.45810 1 -4 -2 0 4.76386 4.39932 3 4 2 0 12.1205 6.69934 1 -4 2 0 1.02096 3.18922 3 5 -2 0 8.75395 7.08943 1 -5 -2 0 10.5802 6.44359 3 -5 2 0 12.8400 8.96519 3 5 2 0 9.89719 4.57613 2 5 2 0 8.70568 6.35933 1 -6 -2 0 2043.59 87.9840 3 6 2 0 1822.77 80.5209 1 -6 2 0 1829.20 84.8835 3 6 2 0 1987.60 68.2228 2 6 -2 0 1918.48 90.2255 1 -7 -2 0 5.35140 6.12556 3 7 2 0 5.90165 5.94586 1 -7 2 0 13.4848 7.22110 3 7 -2 0 14.9785 12.2458 1 -8 2 0 29.0332 13.8388 3 8 -2 0 21.8357 11.6492 1 8 2 0 36.4891 14.0986 1 -8 -2 0 22.3944 10.7682 3 9 -2 0 1.25698 3.96073 1 9 2 0 0.19828 4.75654 1 -9 -2 0 5.21980 5.83739 3 -9 2 0 -9.0780 5.10140 3 10 -2 0 225.960 32.1339 1 -10 -2 0 190.245 38.3283 3 -10 2 0 204.556 43.8312 3 0 3 0 1.23724 2.78893 2 0 -3 0 0.20799 1.04618 3 0 -3 0 -2.1196 1.47451 1 -1 -3 0 323.263 22.5023 1 1 -3 0 291.500 22.9739 1 -1 -3 0 315.912 18.4977 3 1 3 0 308.061 23.8100 2 -1 3 0 287.355 20.6071 2 2 -3 0 24.4506 9.41202 1 -2 3 0 34.5183 9.20074 3 -2 -3 0 22.7548 6.69803 3 2 3 0 22.6366 8.57047 2 -2 -3 0 25.8527 8.23120 1 -2 3 0 28.2570 7.59558 2 3 -3 0 12.7467 7.23592 1 -3 -3 0 18.3568 6.91907 3 3 3 0 28.6956 9.53863 1 -3 3 0 19.0131 5.46908 2 -3 3 0 16.0260 7.27097 3 3 3 0 30.4697 10.5957 2 -4 -3 0 77.1844 16.4367 3 4 -3 0 88.3332 21.2441 1 -4 3 0 72.9353 17.6825 3 4 3 0 67.3909 15.7963 1 -4 3 0 73.6320 6.99664 2 4 3 0 50.0776 13.8369 2 5 -3 0 26.4506 13.2078 1 5 3 0 41.7159 12.8956 1 5 3 0 47.6208 13.2760 2 -5 3 0 30.3609 12.0641 3 -5 -3 0 37.9664 11.7987 3 6 3 0 77.4183 19.5154 1 6 -3 0 91.2540 26.8883 1 -6 -3 0 87.7370 21.0113 3 6 3 0 95.7986 19.7089 2 -6 3 0 94.5021 24.3900 3 -7 3 0 49.3440 17.2106 3 7 3 0 34.2323 11.2869 1 -7 -3 0 52.9772 15.6696 3 7 -3 0 99.0773 28.0984 1 -8 -3 0 112.038 26.9441 3 -8 3 0 100.705 26.1869 3 8 3 0 99.5202 23.9709 1 8 -3 0 114.323 33.0421 1 9 -3 0 20.0924 7.90954 1 -9 -3 0 18.3074 5.46276 3 10 -3 0 71.9623 20.3372 1 -10 3 0 115.129 24.5916 3 -10 -3 0 112.435 27.3370 3 0 4 0 6274.28 129.474 2 0 -4 0 6441.68 127.912 1 0 -4 0 6692.52 106.313 3 1 4 0 91.1751 18.4448 2 1 -4 0 118.123 16.7877 1 -1 -4 0 111.472 14.9268 1 -1 4 0 118.417 15.1796 2 -1 -4 0 117.526 11.7062 3 2 -4 0 -1.9421 2.27774 1 -2 -4 0 3.42433 1.75538 3 -2 4 0 -0.8269 1.29798 2 -2 -4 0 0.20485 2.11869 1 -2 4 0 -0.4045 1.34489 3 2 4 0 1.70612 3.32958 2 -3 4 0 68.8371 13.2576 2 -3 -4 0 62.6900 14.4253 1 -3 4 0 55.7909 13.6039 3 3 -4 0 60.1626 17.3182 1 3 4 0 55.3079 15.5367 2 -3 -4 0 69.5695 10.4393 3 -4 -4 0 2932.33 91.6298 1 -4 -4 0 2815.48 84.9919 3 4 4 0 2979.02 97.4425 2 -4 4 0 2844.32 67.4693 2 -4 4 0 2968.24 95.2906 3 4 -4 0 2863.69 105.364 1 -5 -4 0 41.9645 12.3749 3 5 4 0 33.1496 11.3029 1 5 4 0 43.1868 14.4132 2 -5 4 0 41.5449 13.9557 3 5 -4 0 35.9886 15.4199 1 6 4 0 10.9821 5.49973 2 -6 4 0 10.5211 7.33718 3 6 4 0 17.9412 7.83905 1 -6 -4 0 10.8493 4.85501 3 6 -4 0 6.41935 7.99348 1 7 4 0 11.8177 6.54674 1 -7 4 0 13.5541 5.07939 3 -7 -4 0 7.10898 3.43429 3 7 4 0 -1.9639 3.06217 2 7 -4 0 6.94918 6.25156 1 -8 -4 0 612.388 51.6678 3 -8 4 0 508.431 50.6092 3 8 -4 0 578.322 59.1676 1 8 4 0 579.209 47.2648 1 -9 4 0 5.42819 5.33280 3 -9 -4 0 9.36019 7.64960 3 9 -4 0 4.83091 8.34170 1 0 5 0 3.30387 3.86668 2 0 -5 0 3.24596 3.31380 1 0 -5 0 2.33377 1.36287 3 -1 5 0 28.6530 11.0965 2 1 -5 0 43.5215 14.2922 1 -1 -5 0 30.7391 11.2437 1 -1 -5 0 36.7699 8.96257 3 -1 5 0 32.2993 8.51349 3 1 5 0 32.1607 12.7526 2 -2 -5 0 13.1503 4.15325 3 2 5 0 12.7390 7.75115 2 -2 5 0 12.2278 5.82588 2 -2 5 0 19.7255 6.83809 3 2 -5 0 20.9597 10.1748 1 -2 -5 0 10.2575 5.10182 1 -3 5 0 73.2186 15.9526 3 -3 -5 0 76.1062 10.9864 3 3 5 0 89.0290 22.7220 2 3 -5 0 51.1448 16.8108 1 -3 -5 0 77.1606 17.2391 1 -3 5 0 75.2520 16.0300 2 -4 5 0 29.6980 10.6093 3 -4 -5 0 38.5194 12.2585 1 4 -5 0 30.0223 13.8838 1 4 5 0 18.3241 9.64169 2 -4 -5 0 31.8414 10.2503 3 -5 -5 0 26.1579 8.58762 3 5 5 0 23.6325 11.3302 2 -5 -5 0 18.1102 6.76079 1 -5 5 0 31.1577 9.78281 3 5 -5 0 46.0051 18.1095 1 -6 -5 0 57.8431 16.9377 1 -6 5 0 75.7473 21.7380 3 6 5 0 46.6744 15.3176 2 -6 -5 0 67.2560 17.5451 3 6 -5 0 68.9216 24.5447 1 7 5 0 24.9894 6.93939 2 -7 5 0 27.0894 10.2970 3 7 -5 0 17.0543 10.9086 1 -7 -5 0 28.1568 7.45782 3 8 -5 0 54.6871 20.5985 1 -8 5 0 60.0100 16.2441 3 -9 5 0 104.621 22.7303 3 9 -5 0 146.588 33.6089 1 0 6 0 10.3036 8.12924 2 0 -6 0 9.13270 6.23452 1 0 -6 0 10.6431 2.95774 3 -1 -6 0 115.843 24.3049 1 1 6 0 117.552 26.6060 2 -1 6 0 121.654 13.0103 3 -1 6 0 98.4885 22.3040 2 1 -6 0 93.3184 22.6617 1 -2 6 0 2544.88 78.5611 3 2 6 0 2598.23 103.418 2 -2 -6 0 2551.10 92.3729 1 -2 6 0 2387.53 87.0210 2 2 -6 0 2437.33 99.5492 1 -3 6 0 97.8857 14.4348 3 -3 -6 0 96.6610 20.7113 1 3 -6 0 78.4281 22.4493 1 3 6 0 104.950 26.8842 2 -3 6 0 98.6462 20.1729 2 -4 6 0 -5.1656 2.36970 3 -4 -6 0 0.69841 2.66605 1 4 6 0 4.09160 4.94385 2 4 -6 0 -5.2887 3.52251 1 -5 -6 0 49.1090 15.0865 1 5 6 0 31.0823 14.3495 2 -5 6 0 37.5823 11.0754 3 5 -6 0 29.5136 13.8206 1 6 6 0 846.519 62.8416 2 -6 6 0 786.744 57.7367 3 6 -6 0 838.481 70.3676 1 7 6 0 30.5628 6.78575 2 -7 6 0 41.5420 11.5653 3 7 -6 0 34.3252 14.1460 1 -8 6 0 18.9801 6.22691 3 8 -6 0 34.4922 10.6904 1 0 -7 0 4.73006 2.96012 1 0 7 0 -2.3319 4.33424 2 1 7 0 31.0132 13.6747 2 -1 7 0 33.1514 13.0724 2 1 -7 0 43.5611 15.6904 1 -1 -7 0 29.4359 11.5098 1 2 -7 0 7.29632 5.86200 1 -2 -7 0 11.4691 5.45702 1 2 7 0 5.17995 5.19544 2 -2 7 0 1.64060 2.87329 2 -3 7 0 16.1349 5.52353 2 3 -7 0 10.4594 6.79353 1 4 -7 0 15.7682 9.87470 1 -4 -7 0 24.5830 9.50365 1 4 7 0 12.4624 7.30936 2 5 7 0 53.9484 18.9806 2 5 -7 0 31.2070 12.0532 1 6 -7 0 25.5267 10.8263 1 6 7 0 20.5104 7.08163 2 7 7 0 118.437 23.9292 2 7 -7 0 76.4647 23.5265 1 0 -8 0 1343.24 80.0113 1 0 8 0 1346.97 79.8181 2 -1 -8 0 118.611 27.3305 1 1 8 0 120.383 29.5888 2 -1 8 0 138.108 29.2696 2 1 -8 0 163.334 34.6702 1 2 8 0 0.14816 3.90923 2 2 -8 0 13.0169 6.66888 1 -2 -8 0 3.52964 3.54132 1 -2 8 0 10.7819 3.85765 2 -3 -8 0 100.333 23.4783 1 3 8 0 86.0245 25.7228 2 3 -8 0 101.161 27.3730 1 4 -8 0 779.836 67.8212 1 4 8 0 768.793 65.5148 2 5 -8 0 76.3978 24.1222 1 5 8 0 37.0853 14.6067 2 6 -8 0 -1.9223 5.83493 1 6 8 0 2.02245 5.34227 2 7 8 0 21.8996 6.36706 2 0 9 0 -2.0438 3.83788 2 0 -9 0 -3.5736 4.51899 1 1 -9 0 13.7880 7.65075 1 -1 -9 0 12.5308 5.96084 1 1 9 0 9.62331 6.28458 2 -1 9 0 5.14734 4.39693 2 2 -9 0 -3.1191 4.85062 1 2 9 0 2.32181 3.92010 2 -2 9 0 3.68047 4.44300 2 -2 -9 0 0.08814 4.71016 1 3 9 0 37.8519 14.1218 2 3 -9 0 20.3633 8.34381 1 4 9 0 8.34636 6.66271 2 5 9 0 32.6683 7.78981 2 5 -9 0 74.2225 16.9854 1 0 10 0 9.85851 5.59521 2 0 -10 0 5.60903 6.12878 1 1 10 0 86.3721 23.5370 2 -1 10 0 120.651 26.0054 2 1 -10 0 74.7482 20.4583 1 2 -10 0 570.629 55.3516 1 2 10 0 529.732 55.6273 2 3 -10 0 105.371 24.3660 1 0 0 1 -0.7585 0.93556 3 0 0 1 -0.5912 0.87365 1 0 0 1 -0.8299 0.89023 2 -1 0 -1 -11.323 1.89288 3 1 0 -1 -8.9796 1.76643 1 1 0 1 -10.659 0.95972 2 1 0 1 -8.2356 2.56616 1 -1 0 1 -8.7860 2.71617 3 1 0 -1 -6.5258 2.81400 2 2 0 -1 -0.8057 1.69146 2 2 0 1 0.07332 0.65362 2 2 0 1 1.03455 3.20473 1 2 0 -1 -0.3013 2.32483 1 -2 0 1 0.36213 2.99764 3 -2 0 -1 0.61331 2.83004 3 -3 0 -1 276.075 22.0000 3 3 0 -1 275.376 20.3800 1 3 0 -1 290.816 17.1199 2 3 0 1 252.899 21.5219 1 3 0 1 295.916 12.2552 2 -3 0 1 277.882 22.4038 3 4 0 1 -1.6758 1.92867 1 -4 0 1 0.47557 2.76139 3 4 0 -1 -1.6648 1.79054 1 4 0 1 0.52789 0.72647 2 -4 0 -1 -0.9674 1.77777 3 4 0 -1 -0.4697 0.95099 2 -5 0 1 111.397 24.4731 3 5 0 -1 115.352 23.4564 1 -5 0 -1 111.901 23.6397 3 5 0 -1 97.3145 10.8056 2 5 0 1 84.3610 19.8209 1 -6 0 -1 0.06346 3.06206 3 6 0 1 -4.2697 2.82695 1 -6 0 1 1.01921 3.82320 3 6 0 -1 -1.0345 2.38694 1 -7 0 1 166.598 34.7784 3 -7 0 -1 148.599 31.8617 3 7 0 -1 169.333 32.5907 1 7 0 1 172.924 35.6945 1 8 0 -1 -0.8942 3.49440 1 8 0 1 -0.3405 4.75820 1 -8 0 -1 1.88770 4.64933 3 -8 0 1 2.02362 4.07640 3 9 0 -1 35.3570 12.5066 1 9 0 1 42.8881 14.9526 1 -9 0 -1 47.0510 17.5132 3 -9 0 1 50.5164 17.5006 3 10 0 1 4.96186 5.74049 1 -10 0 -1 4.00617 5.51920 3 -10 0 1 -7.6164 5.84610 3 10 0 -1 -3.6443 6.02346 1 0 1 -1 -6.6111 2.72667 2 0 -1 1 -7.2847 2.63658 3 0 -1 -1 -8.3852 2.41177 1 0 -1 1 -8.1087 1.89960 1 0 1 1 -9.5578 2.50235 2 1 -1 1 -0.5052 2.44260 1 -1 -1 -1 0.29312 1.52385 3 1 -1 1 -1.3999 1.96105 3 1 1 -1 -0.8771 1.21993 1 -1 1 1 -0.5992 1.99051 2 -1 1 1 1.86756 2.28903 3 1 1 -1 0.58823 2.61992 2 -1 -1 1 -1.9648 1.91421 3 1 1 1 2.04109 2.63530 2 -1 1 -1 -0.6027 1.05367 2 1 -1 -1 2.00496 2.73214 1 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13.3376 2 6 1 11 41.8454 11.1469 1 -6 -1 11 99.2706 26.1579 3 -6 1 -11 40.9848 9.77952 3 7 1 -11 31.1795 7.32863 2 -7 1 11 50.5255 8.05893 3 7 -1 11 34.8602 8.30116 1 7 -1 -11 36.9036 7.16297 2 -7 -1 11 81.4279 18.8828 3 -7 1 -11 31.2558 8.97683 3 7 1 11 41.7599 11.5320 1 0 2 11 2.07062 3.81236 2 0 -2 11 6.47936 3.55645 3 0 2 -11 1.51326 6.04523 2 1 -2 11 191.143 41.1943 3 1 2 -11 231.393 33.1143 2 -1 -2 -11 217.962 26.3132 1 -1 2 11 188.922 38.1760 2 1 2 11 237.250 32.2418 2 -1 -2 11 253.610 36.6145 3 -1 2 -11 217.098 29.2008 2 2 -2 11 3.75399 3.78429 3 2 2 -11 -2.9402 4.11003 2 -2 2 11 5.35709 4.53897 2 -2 -2 -11 8.56897 5.69129 1 -2 2 -11 2.79400 3.24337 2 2 2 11 8.25433 4.20894 2 -2 -2 11 4.93209 4.50989 3 -3 -2 -11 399.376 42.4089 1 3 2 -11 390.825 47.2879 2 -3 2 11 437.329 47.5629 2 3 -2 11 426.568 45.0096 3 -3 -2 11 379.068 46.9572 3 3 2 11 372.702 38.0908 2 4 2 -11 9.46614 4.66979 2 -4 -2 -11 1.41219 5.69958 1 4 -2 -11 4.34189 4.19410 2 -4 -2 11 6.85764 6.05877 3 5 2 -11 29.0787 15.3330 2 -5 -2 11 33.7639 13.9911 3 -5 2 -11 31.1041 7.91259 3 5 -2 -11 42.7288 15.8402 2 6 -2 11 18.2675 5.92652 1 6 2 -11 7.67680 9.83884 2 -6 2 -11 0.83895 4.95262 3 -6 -2 11 4.02801 6.91710 3 6 -2 -11 -8.2243 5.45721 2 6 2 11 4.45794 5.24020 1 7 -2 11 338.879 34.3685 1 7 2 -11 332.349 45.3217 2 -7 2 -11 312.212 40.5409 3 0 3 -11 8.28580 5.40313 2 0 -3 11 6.07361 4.92766 3 0 3 11 16.1036 10.5809 2 0 -3 -11 10.6673 4.55044 1 -1 -3 -11 -3.7469 3.58742 1 1 -3 11 -1.3693 3.60312 3 1 3 -11 -1.6888 3.38938 2 -1 3 11 1.85392 3.75329 2 -1 3 -11 0.63933 3.41103 2 1 3 11 -1.4478 3.80614 2 -1 -3 11 -2.2536 3.72155 3 -2 -3 -11 49.0616 14.0228 1 2 3 -11 66.2096 21.3193 2 -2 3 11 148.638 34.5893 2 2 -3 11 74.6615 23.6264 3 2 3 11 33.7808 11.6858 2 -2 -3 11 62.4231 22.7730 3 -2 3 -11 69.4106 18.2761 2 3 3 -11 8.35261 5.58294 2 -3 -3 -11 14.7391 8.38955 1 -3 3 11 20.4846 9.48866 2 3 -3 11 13.4735 7.26778 3 3 3 11 12.6984 4.28544 2 -3 -3 11 16.2084 6.11753 3 -4 3 11 28.3888 10.4124 2 4 3 -11 42.3407 15.0019 2 -4 -3 -11 42.1731 13.9712 1 -4 -3 11 65.3577 20.0690 3 4 3 11 29.6291 4.51136 2 5 3 -11 17.9285 8.03410 2 -5 -3 -11 17.3150 5.14579 1 -5 3 -11 19.9369 8.50125 3 -5 -3 11 14.0820 10.8042 3 5 -3 -11 19.5153 4.95509 2 -6 -3 -11 61.8245 20.3860 1 6 3 -11 84.1088 22.5980 2 -6 3 -11 102.135 24.7327 3 -6 -3 11 98.1966 32.8519 3 0 4 11 15.1270 9.14581 2 0 -4 11 9.48578 6.59361 3 0 4 -11 9.34850 4.51851 2 0 -4 -11 17.9748 7.08668 1 1 -4 11 309.182 41.2475 3 -1 4 11 285.725 38.7995 2 -1 -4 -11 202.619 27.4839 1 1 4 -11 259.935 48.3955 2 1 -4 -11 317.137 34.1067 1 -1 -4 11 299.597 56.6313 3 1 4 11 230.743 46.0217 2 -1 4 -11 385.366 40.1114 2 2 -4 11 21.4069 10.1039 3 2 4 -11 18.0686 8.22848 2 -2 -4 -11 22.7087 8.69251 1 -2 4 11 14.9418 4.03139 2 -2 -4 11 14.6635 5.47311 3 2 4 11 38.1503 13.6105 2 3 4 -11 95.4821 27.3102 2 -3 -4 -11 56.3320 17.2304 1 -3 4 11 70.6088 21.9098 2 3 -4 11 59.8211 20.8975 3 3 4 11 58.0667 17.9669 2 -3 -4 11 65.0913 20.3791 3 -4 4 11 11.6619 5.17811 2 4 4 -11 22.9037 6.91710 2 -4 -4 -11 29.5276 10.4636 1 -4 -4 11 7.89442 6.17626 3 4 4 11 3.50532 5.07208 2 -5 -4 -11 317.277 41.5325 1 5 4 -11 313.683 45.8573 2 -5 4 -11 357.092 42.0090 3 -5 -4 11 362.041 50.3651 3 6 -4 -11 14.1743 5.96325 2 0 5 11 56.9304 19.8603 2 0 -5 11 37.0650 13.4867 3 0 5 -11 53.5938 14.3756 2 0 -5 -11 62.3299 16.3453 1 1 5 -11 -7.0523 4.85865 2 1 -5 11 1.26462 4.95647 3 -1 5 11 17.7822 7.63343 2 -1 -5 -11 7.93652 4.36518 1 1 5 11 10.7619 5.12576 2 -1 5 -11 12.4775 6.16542 2 1 -5 -11 4.57189 4.53441 1 -1 -5 11 7.21930 4.45505 3 2 -5 11 12.7160 5.47152 3 -2 -5 -11 10.2183 6.41596 1 2 5 -11 2.55233 5.10089 2 -2 5 11 11.7003 5.82081 2 2 -5 -11 6.37151 4.93611 1 -2 -5 11 9.96298 8.36273 3 2 5 11 14.8794 4.32086 2 -3 5 11 0.13761 5.40327 2 3 5 -11 -2.3995 4.83908 2 3 -5 11 5.64141 7.73169 3 -3 -5 -11 21.4331 6.93476 1 -3 -5 11 4.95815 5.99018 3 3 5 11 1.01003 5.09551 2 -4 -5 -11 55.9240 15.6769 1 4 5 -11 76.5266 21.9677 2 -4 -5 11 92.8719 28.3762 3 4 5 11 51.7118 11.1544 2 -5 5 11 21.7462 5.52368 2 -5 -5 -11 26.8931 13.0187 1 0 6 -11 33.1373 8.19966 2 0 6 11 35.1061 10.9506 2 0 -6 11 44.4876 13.0346 3 0 -6 -11 47.9871 14.8974 1 1 6 -11 173.055 34.6224 2 -1 -6 -11 69.8736 17.4249 1 -1 6 11 133.755 35.5786 2 1 -6 11 127.657 33.8582 3 1 -6 -11 109.588 24.2450 1 -1 -6 11 121.786 32.3790 3 1 6 11 120.532 31.6362 2 2 6 -11 31.9024 13.4386 2 2 -6 11 19.1009 5.70299 3 -2 6 11 16.6281 9.53322 2 -2 -6 -11 23.0872 11.2308 1 2 -6 -11 40.6983 10.2573 1 2 6 11 8.84105 5.62491 2 -2 -6 11 22.0429 10.4785 3 3 6 -11 230.696 46.1386 2 -3 6 11 251.967 35.5262 2 3 -6 11 289.416 37.8010 3 -3 -6 -11 219.969 43.4183 1 -3 -6 11 242.996 53.0435 3 3 6 11 215.055 29.8511 2 -4 6 11 47.5969 10.2399 2 0 -7 -11 7.10902 6.29242 1 0 -7 11 15.3904 7.41942 3 0 7 -11 8.10368 6.23407 2 -1 -7 -11 5.49523 6.04784 1 1 7 -11 -12.658 6.42949 2 1 -7 11 -0.5742 7.02627 3 1 -7 -11 5.57812 6.38720 1 2 -7 -11 95.0933 20.1770 1 0 0 12 835.309 62.1133 3 0 0 -12 802.306 64.7567 2 -1 0 -12 -4.0935 4.80281 2 1 0 12 0.15434 3.95352 3 -1 0 12 -1.4217 4.06063 3 1 0 -12 -4.1036 3.73590 2 2 0 12 189.055 25.2736 3 -2 0 -12 190.866 26.6126 2 2 0 -12 239.974 46.1687 2 -2 0 12 176.348 26.0610 3 -3 0 12 -1.6574 4.50071 3 3 0 -12 -0.4557 5.00491 2 3 0 12 3.22182 3.73532 3 -4 0 12 418.264 46.8666 3 4 0 -12 448.001 52.0642 2 -4 0 -12 461.480 41.0026 3 -5 0 12 2.45875 6.27180 3 5 0 12 -7.3869 5.24550 1 5 0 -12 -9.3523 5.34544 2 -6 0 12 86.6773 16.5273 3 6 0 -12 74.9197 16.5028 2 0 1 12 2.36809 3.66417 2 0 1 -12 1.83550 4.77155 2 0 -1 12 2.76020 4.11985 3 1 -1 12 37.6142 11.2936 3 1 1 -12 31.3043 15.4655 2 -1 1 -12 59.3763 16.2199 2 -1 -1 12 24.8002 10.0378 3 1 1 12 31.6923 9.06047 2 2 1 -12 4.26361 6.55822 2 2 -1 12 3.33245 4.10636 3 -2 1 12 -1.8104 4.64422 3 2 -1 -12 -1.4328 4.33248 2 -2 -1 12 -3.9675 3.85169 3 2 1 12 3.84872 3.82228 2 -2 1 -12 3.03599 3.71985 2 3 1 -12 62.7566 22.8140 2 3 1 12 29.0459 5.34208 2 -3 -1 12 79.7955 22.7888 3 -4 -1 -12 4.42090 5.02946 1 -4 1 12 3.00345 5.18814 3 4 1 -12 8.00992 4.19802 2 -4 -1 12 -6.3741 4.86116 3 -4 1 -12 2.26144 4.12864 3 4 -1 -12 5.79343 5.23970 2 -5 1 12 27.6784 6.39978 3 5 1 -12 -3.7118 5.74409 2 5 1 12 13.0883 5.04181 1 -5 -1 12 -6.4524 6.61125 3 5 -1 -12 31.0250 13.3979 2 -5 1 -12 0.44057 4.85102 3 -6 1 12 3.93341 6.70714 3 6 1 -12 2.09911 6.42533 2 6 -1 -12 0.84898 5.87724 2 -6 -1 12 9.02210 7.60109 3 -6 1 -12 -1.6272 5.33018 3 6 1 12 -9.9226 5.90280 1 0 2 -12 218.655 30.9555 2 0 -2 12 186.581 38.2767 3 0 2 12 218.979 41.7829 2 1 -2 12 0.94128 4.35534 3 1 2 -12 -1.4604 3.88224 2 -1 2 12 1.29527 3.58196 2 -1 2 -12 3.18841 3.85019 2 -1 -2 12 -4.0736 4.55991 3 1 2 12 -1.5957 3.89477 2 2 -2 12 600.471 56.9846 3 2 2 -12 591.073 57.3418 2 -2 -2 -12 654.547 51.0758 1 -2 2 12 574.943 56.9660 2 2 2 12 680.099 56.1673 2 -2 -2 12 585.823 59.4456 3 -2 2 -12 570.170 47.1140 2 3 2 -12 -3.6069 4.19500 2 -3 -2 -12 1.13483 4.31314 1 3 -2 12 4.60317 4.55232 3 3 2 12 2.33430 4.13211 2 3 -2 -12 -1.7343 4.60352 2 -3 -2 12 -1.7471 5.13164 3 -4 -2 -12 62.5125 18.7533 1 4 2 -12 168.171 38.7777 2 -4 -2 12 149.137 36.2519 3 -4 2 -12 92.4197 23.3993 3 4 -2 -12 139.191 34.1037 2 -5 -2 -12 1.74298 5.93379 1 5 2 -12 3.18813 6.23977 2 5 -2 -12 12.0640 6.06627 2 -5 2 -12 -1.8790 4.67512 3 -5 -2 12 6.50527 7.12656 3 -6 2 -12 179.040 23.7442 3 6 -2 -12 161.130 23.3522 2 0 3 -12 5.23620 4.24341 2 0 -3 12 -4.8098 4.16649 3 0 3 12 -2.1274 4.27638 2 -1 3 12 22.2742 8.15253 2 1 -3 12 27.1686 11.5002 3 1 3 -12 76.2220 22.7006 2 -1 -3 -12 39.9279 10.6836 1 1 3 12 27.2742 11.7555 2 -1 -3 12 63.5134 23.0262 3 -2 -3 -12 5.10483 4.28406 1 -2 3 12 1.04933 3.98382 2 2 3 -12 0.26680 4.74408 2 2 -3 12 4.08701 4.69080 3 2 3 12 3.96340 4.37548 2 -2 -3 12 -8.0709 4.48727 3 3 -3 12 10.3901 5.26858 3 -3 3 12 19.1790 6.40970 2 -3 -3 -12 10.1159 6.82226 1 3 3 -12 6.05681 5.10314 2 -3 -3 12 16.7219 4.97013 3 3 3 12 21.1019 6.66106 2 -4 -3 -12 1.00415 5.29092 1 4 3 -12 7.29303 5.48966 2 -4 -3 12 1.13021 6.25035 3 -5 -3 -12 2.39826 6.27558 1 5 3 -12 58.1936 19.6689 2 -5 -3 12 64.4849 16.1594 3 0 4 12 566.054 57.1748 2 0 -4 12 534.454 57.7800 3 0 4 -12 489.530 49.8438 2 1 4 -12 -6.0702 5.04804 2 1 -4 12 1.54442 4.68632 3 -1 4 12 6.03757 4.93091 2 -1 -4 -12 7.88049 4.46714 1 -1 -4 12 6.36897 5.39114 3 1 4 12 1.91369 5.03987 2 -1 4 -12 -1.2088 4.65893 2 2 -4 12 129.813 32.0303 3 -2 -4 -12 98.3867 24.2856 1 2 4 -12 169.853 39.0193 2 -2 4 12 139.548 34.1431 2 2 4 12 145.585 31.4913 2 -2 -4 12 210.609 46.8913 3 -3 4 12 2.85414 5.37528 2 3 -4 12 -4.3262 4.95431 3 -3 -4 -12 -0.5281 5.18118 1 3 4 -12 -2.8521 5.66676 2 -3 -4 12 7.29226 6.35458 3 3 4 12 -11.753 5.54923 2 -4 -4 -12 407.547 45.5818 1 4 4 -12 313.383 42.9880 2 -4 4 12 290.073 38.7048 2 -4 -4 12 246.882 50.5082 3 5 -4 -12 -3.2822 5.65780 2 0 -5 12 -11.768 5.72015 3 0 -5 -12 -1.6028 12.7409 1 0 5 12 -10.334 5.78519 2 0 5 -12 5.26842 5.29432 2 -1 -5 -12 24.9776 6.83129 1 1 5 -12 12.5029 9.37990 2 -1 5 12 18.2855 8.63035 2 1 -5 12 26.8197 10.8258 3 -1 -5 12 18.6106 5.92790 3 1 5 12 53.7800 19.0341 2 2 5 -12 6.00684 6.06255 2 -2 -5 -12 -0.9493 5.21323 1 -2 5 12 -1.5173 5.73615 2 2 -5 12 -3.0799 4.92228 3 2 5 12 -1.3790 5.89995 2 -2 -5 12 1.72147 6.24819 3 3 5 -12 72.0184 21.7575 2 -3 5 12 18.6228 5.13960 2 -3 -5 -12 15.3283 5.87547 1 -3 -5 12 54.2736 15.9829 3 3 5 12 34.8735 6.56303 2 4 5 12 2.07897 6.53318 2 0 6 -12 116.369 16.6873 2 0 -6 -12 72.0267 20.7839 1 0 6 12 95.2096 26.3521 2 0 -6 12 106.847 25.1035 3 -1 6 12 -1.8036 7.26956 2 1 -6 12 1.01347 7.86939 3 1 6 -12 2.44131 6.27921 2 -1 -6 -12 1.89107 5.44794 1 1 6 12 -1.6123 6.05593 2 -1 -6 12 -9.6870 6.60080 3 1 -6 -12 16.0232 6.24697 1 -2 -6 -12 398.001 44.7598 1 0 0 -13 7.83321 4.75299 2 0 0 13 -1.9237 4.83515 3 1 0 -13 200.686 42.5810 2 -1 0 13 216.072 27.3087 3 -1 0 -13 167.381 33.6652 2 -2 0 -13 5.45286 4.32829 2 -2 0 13 -3.6552 4.95234 3 2 0 -13 -3.3739 4.34364 2 -3 0 13 409.301 43.2228 3 3 0 -13 358.741 48.2851 2 -4 0 13 -1.1855 5.71486 3 4 0 -13 5.96583 6.32355 2 5 0 -13 13.0467 7.43747 2 0 1 -13 27.6192 10.9158 2 0 -1 -13 13.6862 6.78265 2 0 -1 13 39.5799 11.3476 3 1 -1 13 6.52848 4.60650 3 1 1 -13 7.17842 6.83417 2 1 -1 -13 -3.6690 3.96478 2 -1 1 -13 8.71088 4.65434 2 -1 -1 13 9.02433 4.87891 3 2 1 -13 29.1798 14.0499 2 2 -1 13 71.1998 10.5126 3 -2 -1 13 37.4762 13.0935 3 -2 1 -13 61.4064 15.6824 2 2 -1 -13 84.5600 26.3218 2 3 -1 13 8.33502 4.50332 3 3 1 -13 17.4827 10.5453 2 -3 -1 13 15.1397 5.58493 3 3 -1 -13 3.79574 5.22317 2 4 1 -13 62.0064 22.6903 2 -4 -1 13 50.6594 11.0169 3 4 -1 -13 36.9908 14.3419 2 5 -1 -13 27.4378 9.23237 2 -5 -1 13 25.0681 7.74125 3 -5 1 -13 11.9286 5.78188 3 0 -2 13 3.83229 5.15472 3 0 2 -13 -4.1357 4.42672 2 0 2 13 11.5953 4.65952 2 1 -2 13 248.449 34.9898 3 1 2 -13 334.965 41.7297 2 -1 2 13 243.211 34.6089 2 1 2 13 242.090 35.2086 2 -1 2 -13 311.541 35.7371 2 -1 -2 13 302.858 38.5563 3 2 2 -13 8.29925 5.37742 2 2 -2 13 2.70583 4.43425 3 2 2 13 0.16438 4.97341 2 -2 -2 13 4.15331 5.42081 3 3 -2 13 60.1953 13.2741 3 3 2 -13 73.9363 24.2445 2 3 2 13 66.7595 13.2817 2 3 -2 -13 29.5041 12.9255 2 -3 -2 13 48.7264 13.5221 3 4 2 -13 -3.0920 5.40265 2 -4 -2 13 3.73680 6.70800 3 -4 2 -13 7.83247 5.38696 3 4 -2 -13 7.28052 4.82413 2 -5 -2 -13 313.884 36.9829 1 -5 2 -13 308.449 35.2557 3 0 -3 13 33.1695 10.7392 3 0 3 -13 44.9820 13.7920 2 0 3 13 39.1704 14.4182 2 1 -3 13 0.03596 5.50677 3 -1 3 13 3.92027 4.55898 2 1 3 -13 15.0066 6.63866 2 1 3 13 -0.7747 4.79825 2 -1 -3 13 0.14266 4.89082 3 -1 3 -13 -1.5169 5.05585 2 2 -3 13 7.28862 5.19267 3 -2 3 13 11.0727 6.61359 2 2 3 -13 30.5039 11.1663 2 2 3 13 21.7763 7.99336 2 -2 -3 13 18.3571 7.84099 3 3 -3 13 6.05505 5.25540 3 -3 -3 -13 18.1006 5.45239 1 3 3 -13 4.12035 5.98631 2 -3 -3 13 9.79651 6.39914 3 3 3 13 2.86640 5.23960 2 -4 -3 -13 36.5457 9.07252 1 -4 3 -13 85.6510 18.7239 3 -4 -3 13 46.7172 12.0740 3 4 -3 -13 115.632 28.9289 2 0 4 -13 20.3461 7.31981 2 0 4 13 19.1556 5.64743 2 0 -4 13 13.3389 7.21229 3 1 -4 13 105.178 30.6361 3 -1 4 13 91.8346 25.4120 2 1 4 -13 137.841 31.9577 2 1 4 13 185.762 41.4349 2 -1 -4 13 142.551 37.5668 3 -1 4 -13 91.8453 21.6672 2 2 -4 13 22.9206 6.04667 3 -2 4 13 6.81636 5.30838 2 2 4 -13 6.94085 9.00045 2 -2 -4 -13 9.04898 5.88489 1 2 4 13 14.7452 5.54318 2 -2 -4 13 25.7711 11.6234 3 3 -4 13 278.416 35.0077 3 3 4 -13 290.650 59.1864 2 -3 -4 -13 181.576 34.7365 1 -3 4 13 288.922 40.1856 2 -3 -4 13 255.531 58.3745 3 3 4 13 226.812 29.2583 2 0 5 13 -2.3916 6.74725 2 0 5 -13 -0.0234 6.57136 2 0 -5 13 1.09525 10.2916 3 1 5 -13 2.11264 6.85645 2 -2 -5 -13 40.8560 9.92669 1 0 0 -14 142.424 31.5805 2 -1 0 -14 3.85028 4.88803 2 1 0 -14 -8.1574 5.74200 2 2 0 -14 237.719 49.7103 2 -2 0 -14 168.608 24.6804 2 3 0 -14 2.22493 5.69429 2 0 1 -14 -4.5104 7.98334 2 0 -1 14 -4.2536 5.79475 3 0 -1 -14 -1.6552 5.80116 2 1 -1 14 -2.5325 5.87593 3 1 1 -14 15.8849 7.20349 2 -1 -1 -14 10.5030 6.75496 2 1 -1 -14 15.9246 9.23477 2 -1 1 -14 -2.7039 5.21735 2 -1 -1 14 15.5790 5.84268 3 2 1 -14 0.92616 5.07957 2 2 -1 14 3.33048 5.27423 3 -2 -1 -14 6.26261 5.20091 2 2 -1 -14 -1.6009 4.84980 2 -2 -1 14 4.39253 5.74459 3 3 1 -14 14.2492 6.59249 2 -3 -1 14 -2.3339 6.57598 3 3 -1 -14 4.11639 5.85063 2 0 -2 14 160.865 22.3611 3 0 2 -14 145.269 29.2593 2 1 2 -14 3.94046 5.95891 2 1 -2 14 3.02503 6.02488 3 -1 -2 14 -1.6103 5.30357 3 1 -2 -14 2.80264 5.38518 2 -1 2 -14 -8.3796 5.49675 2 1 2 14 6.76525 4.73335 2 2 2 -14 112.961 28.4547 2 2 -2 14 85.2221 18.4996 3 2 2 14 77.3671 10.8619 2 -2 -2 14 117.638 17.2126 3 2 -2 -14 85.4810 24.6812 2 3 -2 14 3.06343 5.80166 3 -3 -2 14 -8.6609 7.04030 3 0 3 14 4.24813 5.76949 2 0 3 -14 3.69565 6.07092 2 0 -3 14 -5.9474 6.14491 3 -1 3 14 7.37302 5.32463 2 1 -3 14 5.37264 6.06166 3 1 3 -14 8.69350 6.11220 2 1 3 14 -0.5352 5.93835 2 -1 3 -14 0.02208 6.13031 2 -1 -3 14 2.17220 6.14504 3 2 -3 14 8.08888 6.80859 3 2 3 -14 -4.4744 7.05272 2 -2 -3 14 -5.2432 7.64950 3 2 3 14 -0.0205 6.04674 2 0 4 -14 117.990 25.0891 2 0 0 -15 -2.6012 6.74016 2 -1 0 -15 197.310 40.6197 2 0 1 -15 13.7829 6.63761 2 -1 1 -15 5.17328 6.20676 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 5513 _shelx_res_file ; TITL mue84_0m in Pbnm CELL 0.71073 6.65990 6.64600 9.41100 90.0000 90.0000 90.0000 ZERR 4.00 0.00230 0.00230 0.00320 0.0000 0.0000 0.0000 LATT 1 SYMM 0.5+X, 0.5-Y, -Z SYMM -X, -Y, 0.5+Z SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC O SI CA UNIT 4 4 12 TEMP -173.000 SIZE 0.01 0.02 0.02 ACTA L.S. 4 BOND FMAP 2 PLAN 20 TWIN 0 1 0 1 0 0 0 0 -1 2 WGHT 0.060800 5.620500 BASF 0.10961 FVAR 0.45404 CA1 3 -0.032258 -0.000966 0.250000 10.50000 0.00642 0.01370 = 0.00691 0.00000 0.00000 -0.00036 CA2 3 0.238557 0.261376 0.016326 11.00000 0.01141 0.01065 = 0.01205 0.00019 -0.00041 -0.00528 SI 2 0.497192 0.003584 0.250000 10.50000 0.00633 0.00640 = 0.00578 0.00000 0.00000 -0.00044 O 1 0.000000 0.000000 0.000000 10.50000 0.00804 0.00855 = 0.00157 -0.00024 0.00069 0.00143 HKLF 4 REM mue84_0m in Pbnm REM R1 = 0.0711 for 818 Fo > 4sig(Fo) and 0.0862 for all 1020 data REM 29 parameters refined using 0 restraints END WGHT 0.0323 5.8458 REM Highest difference peak 2.108, deepest hole -1.464, 1-sigma level 0.299 Q1 1 0.2813 0.1921 -0.0191 11.00000 0.05 2.11 Q2 1 0.5624 -0.0012 0.2500 10.50000 0.05 2.02 Q3 1 0.0712 -0.0020 0.2500 10.50000 0.05 1.97 Q4 1 0.2229 0.3037 -0.0322 11.00000 0.05 1.83 Q5 1 -0.0192 -0.0570 0.2500 10.50000 0.05 1.27 Q6 1 0.2237 0.1970 0.0264 11.00000 0.05 1.24 Q7 1 0.4655 -0.0471 0.2924 11.00000 0.05 1.22 Q8 1 0.3273 0.2713 0.0977 11.00000 0.05 1.09 Q9 1 0.4720 0.0496 0.2940 11.00000 0.05 1.03 Q10 1 -0.0052 0.0590 0.2500 10.50000 0.05 1.01 Q11 1 -0.2174 -0.0108 0.2500 10.50000 0.05 1.00 Q12 1 0.1529 0.2684 0.0943 11.00000 0.05 0.98 Q13 1 0.3183 -0.2172 0.2500 10.50000 0.05 0.93 Q14 1 0.0974 0.2152 0.0343 11.00000 0.05 0.93 Q15 1 -0.0365 -0.0082 0.3185 11.00000 0.05 0.91 Q16 1 0.0255 -0.2022 -0.0265 11.00000 0.05 0.86 Q17 1 0.4753 -0.0730 0.2500 10.50000 0.05 0.83 Q18 1 0.3621 0.2929 -0.0336 11.00000 0.05 0.81 Q19 1 0.3431 0.1348 -0.0603 11.00000 0.05 0.76 Q20 1 0.4760 0.2044 0.3386 11.00000 0.05 0.75 ; _shelx_res_checksum 8137 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, y, -z-1/2' 'x-1/2, -y-1/2, z-1/2' 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 Ca1 -0.0323(2) -0.0010(2) 0.2500 0.0090(3) Uani d 1 . . Ca Ca2 0.23856(15) 0.26138(15) 0.01633(11) 0.0114(3) Uani d 1 . . Si Si 0.4972(3) 0.0036(3) 0.2500 0.0062(4) Uani d 1 . . O O 0.0000 0.0000 0.0000 0.0061(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 Ca1 0.0064(6) 0.0137(7) 0.0069(5) -0.0004(4) 0.000 0.000 Ca2 0.0114(4) 0.0106(5) 0.0120(4) -0.0053(3) -0.0004(3) 0.0002(3) Si 0.0063(7) 0.0064(8) 0.0058(7) -0.0004(5) 0.000 0.000 O 0.0080(19) 0.009(2) 0.0016(17) 0.0014(16) 0.0007(14) -0.0002(12) 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 Ca1 O 3 . 169.56(7) O Ca1 Si 3 1_455 95.22(3) O Ca1 Si . 1_455 95.22(3) O Ca1 Si 3 6_655 89.79(3) O Ca1 Si . 6_655 89.79(3) Si Ca1 Si 1_455 6_655 94.61(6) O Ca1 Ca2 3 7_556 45.00(3) O Ca1 Ca2 . 7_556 127.29(5) Si Ca1 Ca2 1_455 7_556 122.38(4) Si Ca1 Ca2 6_655 7_556 118.89(4) O Ca1 Ca2 3 . 127.29(5) O Ca1 Ca2 . . 45.00(3) Si Ca1 Ca2 1_455 . 122.38(4) Si Ca1 Ca2 6_655 . 118.89(4) Ca2 Ca1 Ca2 7_556 . 82.48(5) O Ca1 Ca2 3 8_566 44.98(3) O Ca1 Ca2 . 8_566 141.99(6) Si Ca1 Ca2 1_455 8_566 62.50(3) Si Ca1 Ca2 6_655 8_566 120.54(4) Ca2 Ca1 Ca2 7_556 8_566 60.20(3) Ca2 Ca1 Ca2 . 8_566 119.52(5) O Ca1 Ca2 3 2_455 141.99(6) O Ca1 Ca2 . 2_455 44.98(3) Si Ca1 Ca2 1_455 2_455 62.50(3) Si Ca1 Ca2 6_655 2_455 120.54(4) Ca2 Ca1 Ca2 7_556 2_455 119.52(5) Ca2 Ca1 Ca2 . 2_455 60.20(3) Ca2 Ca1 Ca2 8_566 2_455 97.30(5) O Ca1 Ca2 3 4_545 44.96(3) O Ca1 Ca2 . 4_545 127.13(6) Si Ca1 Ca2 1_455 4_545 126.17(4) Si Ca1 Ca2 6_655 4_545 59.13(4) Ca2 Ca1 Ca2 7_556 4_545 59.77(3) Ca2 Ca1 Ca2 . 4_545 111.38(5) Ca2 Ca1 Ca2 8_566 4_545 89.94(3) Ca2 Ca1 Ca2 2_455 4_545 170.92(4) O Ca1 Ca2 3 6_655 127.13(6) O Ca1 Ca2 . 6_655 44.96(3) Si Ca1 Ca2 1_455 6_655 126.17(4) Si Ca1 Ca2 6_655 6_655 59.13(4) Ca2 Ca1 Ca2 7_556 6_655 111.38(5) Ca2 Ca1 Ca2 . 6_655 59.77(3) Ca2 Ca1 Ca2 8_566 6_655 170.92(4) Ca2 Ca1 Ca2 2_455 6_655 89.94(3) Ca2 Ca1 Ca2 4_545 6_655 82.35(5) O Ca1 Ca2 3 5 141.79(6) O Ca1 Ca2 . 5 44.91(3) Si Ca1 Ca2 1_455 5 66.04(4) Si Ca1 Ca2 6_655 5 60.82(3) Ca2 Ca1 Ca2 7_556 5 170.92(4) Ca2 Ca1 Ca2 . 5 89.92(3) Ca2 Ca1 Ca2 8_566 5 128.47(5) Ca2 Ca1 Ca2 2_455 5 59.73(3) Ca2 Ca1 Ca2 4_545 5 119.32(5) Ca2 Ca1 Ca2 6_655 5 60.13(3) O Ca1 Ca2 3 3 44.91(3) O Ca1 Ca2 . 3 141.79(6) Si Ca1 Ca2 1_455 3 66.04(4) Si Ca1 Ca2 6_655 3 60.82(3) Ca2 Ca1 Ca2 7_556 3 89.92(3) Ca2 Ca1 Ca2 . 3 170.92(4) Ca2 Ca1 Ca2 8_566 3 59.73(3) Ca2 Ca1 Ca2 2_455 3 128.47(5) Ca2 Ca1 Ca2 4_545 3 60.13(3) Ca2 Ca1 Ca2 6_655 3 119.32(5) Ca2 Ca1 Ca2 5 3 97.20(6) O Ca2 O . 2 170.89(5) O Ca2 Si . 6_665 94.95(5) O Ca2 Si 2 6_665 94.01(5) O Ca2 Si . . 90.73(5) O Ca2 Si 2 . 90.41(5) Si Ca2 Si 6_665 . 93.48(5) O Ca2 Ca2 . 6_665 140.03(5) O Ca2 Ca2 2 6_665 45.17(3) Si Ca2 Ca2 6_665 6_665 60.77(4) Si Ca2 Ca2 . 6_665 119.88(4) O Ca2 Ca2 . 6_655 45.19(3) O Ca2 Ca2 2 6_655 129.60(5) Si Ca2 Ca2 6_665 6_655 122.29(4) Si Ca2 Ca2 . 6_655 56.88(4) Ca2 Ca2 Ca2 6_665 6_655 174.75(7) O Ca2 Ca1 . . 45.09(3) O Ca2 Ca1 2 . 142.46(4) Si Ca2 Ca1 6_665 . 62.40(5) Si Ca2 Ca1 . . 64.44(5) Ca2 Ca2 Ca1 6_665 . 123.15(4) Ca2 Ca2 Ca1 6_655 . 60.18(3) O Ca2 Ca1 . 2 127.60(4) O Ca2 Ca1 2 2 45.04(3) Si Ca2 Ca1 6_665 2 120.60(5) Si Ca2 Ca1 . 2 120.85(5) Ca2 Ca2 Ca1 6_665 2 60.17(3) Ca2 Ca2 Ca1 6_655 2 117.10(4) Ca1 Ca2 Ca1 . 2 172.43(4) O Ca2 Ca1 . 6_665 141.76(5) O Ca2 Ca1 2 6_665 45.02(3) Si Ca2 Ca1 6_665 6_665 65.79(5) Si Ca2 Ca1 . 6_665 59.84(5) Ca2 Ca2 Ca1 6_665 6_665 60.05(3) Ca2 Ca2 Ca1 6_655 6_665 116.46(4) Ca1 Ca2 Ca1 . 6_665 97.45(4) Ca1 Ca2 Ca1 2 6_665 90.06(3) O Ca2 Ca1 . 5 45.00(3) O Ca2 Ca1 2 5 127.05(5) Si Ca2 Ca1 6_665 5 125.75(6) Si Ca2 Ca1 . 5 116.66(5) Ca2 Ca2 Ca1 6_665 5 122.43(3) Ca2 Ca2 Ca1 6_655 5 60.10(3) Ca1 Ca2 Ca1 . 5 90.08(3) Ca1 Ca2 Ca1 2 5 82.64(4) Ca1 Ca2 Ca1 6_665 5 168.40(6) O Ca2 Ca2 . 2 129.10(5) O Ca2 Ca2 2 2 44.81(3) Si Ca2 Ca2 6_665 2 125.72(6) Si Ca2 Ca2 . 2 60.99(4) Ca2 Ca2 Ca2 6_665 2 89.97(5) Ca2 Ca2 Ca2 6_655 2 84.80(5) Ca1 Ca2 Ca2 . 2 125.08(5) Ca1 Ca2 Ca2 2 2 59.86(4) Ca1 Ca2 Ca2 6_665 2 59.95(4) Ca1 Ca2 Ca2 5 2 108.47(5) O Ca2 Ca2 . 2_455 44.83(3) O Ca2 Ca2 2 2_455 139.31(5) Si Ca2 Ca2 6_665 2_455 65.84(5) Si Ca2 Ca2 . 2_455 124.12(6) Ca2 Ca2 Ca2 6_665 2_455 95.20(5) Ca2 Ca2 Ca2 6_655 2_455 90.03(5) Ca1 Ca2 Ca2 . 2_455 59.94(4) Ca1 Ca2 Ca2 2 2_455 114.04(5) Ca1 Ca2 Ca2 6_665 2_455 131.63(5) Ca1 Ca2 Ca2 5 2_455 59.92(4) Ca2 Ca2 Ca2 2 2_455 168.26(7) Ca1 Si Ca2 1_655 6_655 119.62(5) Ca1 Si Ca2 1_655 4_545 119.62(5) Ca2 Si Ca2 6_655 4_545 88.72(7) Ca1 Si Ca2 1_655 7_556 122.05(5) Ca2 Si Ca2 6_655 7_556 118.32(7) Ca2 Si Ca2 4_545 7_556 62.35(4) Ca1 Si Ca2 1_655 . 122.05(5) Ca2 Si Ca2 6_655 . 62.35(4) Ca2 Si Ca2 4_545 . 118.32(7) Ca2 Si Ca2 7_556 . 84.30(6) Ca1 Si Ca1 1_655 6_665 86.50(6) Ca2 Si Ca1 6_655 6_665 123.08(5) Ca2 Si Ca1 4_545 6_665 123.08(5) Ca2 Si Ca1 7_556 6_665 61.03(4) Ca2 Si Ca1 . 6_665 61.03(4) Ca1 Si Ca1 1_655 6_655 85.46(6) Ca2 Si Ca1 6_655 6_655 61.58(4) Ca2 Si Ca1 4_545 6_655 61.58(4) Ca2 Si Ca1 7_556 6_655 123.92(5) Ca2 Si Ca1 . 6_655 123.92(5) Ca1 Si Ca1 6_665 6_655 171.96(9) Ca1 Si Ca2 1_655 8_666 61.73(4) Ca2 Si Ca2 6_655 8_666 176.02(5) Ca2 Si Ca2 4_545 8_666 87.43(3) Ca2 Si Ca2 7_556 8_666 60.54(3) Ca2 Si Ca2 . 8_666 120.57(6) Ca1 Si Ca2 6_665 8_666 60.18(4) Ca1 Si Ca2 6_655 8_666 115.48(5) Ca1 Si Ca2 1_655 2 61.73(4) Ca2 Si Ca2 6_655 2 87.43(3) Ca2 Si Ca2 4_545 2 176.02(5) Ca2 Si Ca2 7_556 2 120.57(6) Ca2 Si Ca2 . 2 60.54(3) Ca1 Si Ca2 6_665 2 60.18(4) Ca1 Si Ca2 6_655 2 115.48(5) Ca2 Si Ca2 8_666 2 96.39(6) Ca1 Si Ca1 1_655 . 178.96(8) Ca2 Si Ca1 6_655 . 59.76(4) Ca2 Si Ca1 4_545 . 59.76(4) Ca2 Si Ca1 7_556 . 58.59(4) Ca2 Si Ca1 . . 58.59(4) Ca1 Si Ca1 6_665 . 94.55(6) Ca1 Si Ca1 6_655 . 93.49(6) Ca2 Si Ca1 8_666 . 118.82(5) Ca2 Si Ca1 2 . 118.82(5) Ca1 Si Ca2 1_655 5_655 59.80(4) Ca2 Si Ca2 6_655 5_655 59.83(3) Ca2 Si Ca2 4_545 5_655 119.32(6) Ca2 Si Ca2 7_556 5_655 176.96(5) Ca2 Si Ca2 . 5_655 92.66(3) Ca1 Si Ca2 6_665 5_655 117.51(5) Ca1 Si Ca2 6_655 5_655 57.87(4) Ca2 Si Ca2 8_666 5_655 121.48(7) Ca2 Si Ca2 2 5_655 57.63(3) Ca1 Si Ca2 . 5_655 119.60(5) Ca1 Si Ca2 1_655 3_655 59.80(4) Ca2 Si Ca2 6_655 3_655 119.32(6) Ca2 Si Ca2 4_545 3_655 59.83(3) Ca2 Si Ca2 7_556 3_655 92.66(3) Ca2 Si Ca2 . 3_655 176.96(5) Ca1 Si Ca2 6_665 3_655 117.51(5) Ca1 Si Ca2 6_655 3_655 57.87(4) Ca2 Si Ca2 8_666 3_655 57.63(3) Ca2 Si Ca2 2 3_655 121.48(7) Ca1 Si Ca2 . 3_655 119.60(5) Ca2 Si Ca2 5_655 3_655 90.39(6) Ca2 O Ca2 5 . 180.00(3) Ca2 O Ca2 5 6_655 90.36(3) Ca2 O Ca2 . 6_655 89.64(3) Ca2 O Ca2 5 2_455 89.64(3) Ca2 O Ca2 . 2_455 90.36(3) Ca2 O Ca2 6_655 2_455 180.00(3) Ca2 O Ca1 5 5 89.91(4) Ca2 O Ca1 . 5 90.09(4) Ca2 O Ca1 6_655 5 89.98(4) Ca2 O Ca1 2_455 5 90.02(4) Ca2 O Ca1 5 . 90.09(4) Ca2 O Ca1 . . 89.91(4) Ca2 O Ca1 6_655 . 90.02(4) Ca2 O Ca1 2_455 . 89.98(4) Ca1 O Ca1 5 . 180.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ca1 O 3 2.3625(8) Ca1 O . 2.3625(8) Ca1 Si 1_455 3.134(3) Ca1 Si 6_655 3.301(3) Ca1 Ca2 7_556 3.3360(16) Ca1 Ca2 . 3.3360(16) Ca1 Ca2 8_566 3.3388(15) Ca1 Ca2 2_455 3.3388(15) Ca1 Ca2 4_545 3.3402(16) Ca1 Ca2 6_655 3.3402(16) Ca1 Ca2 5 3.3414(15) Ca1 Ca2 3 3.3414(15) Ca2 O . 2.3591(11) Ca2 O 2 2.3602(11) Ca2 Si 6_665 3.1452(18) Ca2 Si . 3.2769(18) Ca2 Ca2 6_665 3.3265(11) Ca2 Ca2 6_655 3.3265(12) Ca2 Ca1 2 3.3388(15) Ca2 Ca1 6_665 3.3402(16) Ca2 Ca1 5 3.3414(15) Ca2 Ca2 2 3.3475(12) Ca2 Ca2 2_455 3.3475(12) Si Ca1 1_655 3.134(3) Si Ca2 6_655 3.1452(18) Si Ca2 4_545 3.1452(18) Si Ca2 7_556 3.2769(18) Si Ca1 6_665 3.301(3) Si Ca1 6_655 3.361(3) Si Ca2 8_666 3.3625(17) Si Ca2 2 3.3625(17) Si Ca2 5_655 3.5327(18) Si Ca2 3_655 3.5327(18) O Ca2 5 2.3591(11) O Ca2 6_655 2.3602(11) O Ca2 2_455 2.3602(11) O Ca1 5 2.3625(8)