#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/96/2019618.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_2019618 loop_ _publ_author_name 'Lin, Qisheng' 'Corbett, John D.' _publ_section_title ; The low-temperature form of calcium gold stannide, CaAuSn ; _journal_coeditor_code FN3175 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S205322961401612X _journal_volume 70 _journal_year 2014 _chemical_formula_iupac 'Ca Au Sn' _chemical_formula_sum 'Au Ca Sn' _chemical_formula_weight 355.74 _chemical_name_systematic ; Calcium gold stannide ; _space_group_crystal_system orthorhombic _space_group_IT_number 44 _space_group_name_Hall 'I 2 -2' _space_group_name_H-M_alt 'I m m 2' _symmetry_space_group_name_Hall 'I 2 -2' _symmetry_space_group_name_H-M 'I m m 2' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.5261(7) _cell_length_b 7.1356(11) _cell_length_c 7.8147(11) _cell_measurement_reflns_used 330 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 28.178 _cell_measurement_theta_min 3.867 _cell_volume 252.39(7) _computing_cell_refinement 'SAINT-Plus (Bruker, 2013)' _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction 'SAINT-Plus (Bruker, 2013)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2000)' _computing_publication_material 'SHELXTL2013 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_device_type 'Bruker SMART APEXII CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 769 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.178 _diffrn_reflns_theta_min 3.867 _exptl_absorpt_coefficient_mu 69.576 _exptl_absorpt_correction_T_max 0.27 _exptl_absorpt_correction_T_min 0.16 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 9.362 _exptl_crystal_description irregular _exptl_crystal_F_000 596 _exptl_crystal_size_max 0.028 _exptl_crystal_size_mid 0.024 _exptl_crystal_size_min 0.019 _refine_diff_density_max 2.675 _refine_diff_density_min -1.851 _refine_ls_abs_structure_details 'Refined as an inversion twin (Flack, 1983)' _refine_ls_abs_structure_Flack 0.31(3) _refine_ls_extinction_coef 0.0072(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL2013 (Sheldrick, 2008)' _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_matrix_type full _refine_ls_number_parameters 23 _refine_ls_number_reflns 330 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.171 _refine_ls_R_factor_all 0.0280 _refine_ls_R_factor_gt 0.0276 _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^)+(0.0360P)^2^+7.6305P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.0720 _reflns_number_gt 326 _reflns_number_total 330 _reflns_threshold_expression I>2\s(I) _cod_data_source_file fn3175sup1.cf _cod_data_source_block I _cod_database_code 2019618 _cod_database_fobs_code 2019618 #BEGIN Tags that were not found in dictionaries: _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_hkl_file ; 2 0 0 9786.07 243.32 -2 0 0 9005.54 355.29 4 0 0 5706.45 159.27 -4 0 0 5801.80 236.85 -1 0 -1 2763.34 83.61 1 0 -1 2687.82 83.11 1 0 1 2831.71 71.72 1 0 -1 2639.19 73.01 -1 0 -1 2680.45 108.56 -1 0 1 2840.75 106.64 -3 0 -1 1538.15 77.00 -3 0 1 1680.06 75.36 3 0 -1 1564.24 50.50 3 0 1 1663.76 48.86 -5 0 1 703.49 49.75 5 0 -1 663.98 33.93 -5 0 -1 689.47 53.69 0 0 -2 2760.67 82.86 0 0 2 2611.20 109.28 0 0 -2 2725.88 70.44 0 0 2 2643.98 67.63 -2 0 -2 2135.75 67.40 2 0 -2 2090.89 64.20 2 0 -2 2077.61 60.25 -2 0 2 1988.01 85.83 2 0 2 2079.01 56.43 -2 0 -2 2074.69 92.66 -4 0 -2 1047.96 64.24 -4 0 2 981.24 56.21 4 0 -2 1058.31 40.71 -1 0 -3 8936.32 367.67 1 0 -3 9631.92 245.71 -1 0 -3 9993.67 284.67 -1 0 3 9538.09 356.68 1 0 -3 9306.83 282.99 3 0 -3 6332.16 171.64 -3 0 3 6373.43 245.11 -3 0 -3 5893.98 253.79 -3 0 -3 6403.12 193.69 5 0 -3 3142.96 104.27 -5 0 -3 3150.26 157.62 0 0 4 2686.86 115.03 0 0 -4 2626.73 70.86 0 0 -4 2594.70 85.39 2 0 -4 1983.60 64.44 -2 0 -4 1902.33 67.10 -2 0 4 2007.04 83.37 2 0 -4 1877.42 59.33 4 0 -4 957.34 41.19 -4 0 -4 926.56 65.70 -1 0 5 1800.36 82.75 -1 0 -5 1742.98 92.96 -1 0 -5 1731.85 64.95 1 0 -5 1883.34 54.73 1 0 -5 1958.82 64.23 -3 0 -5 1202.49 49.16 -3 0 -5 1250.12 78.49 3 0 -5 1185.48 45.43 0 0 6 5248.25 217.04 0 0 -6 5381.95 168.84 2 0 -6 3995.67 135.71 -2 0 -6 4362.44 139.16 -2 0 -6 4117.33 196.21 2 0 -6 4383.82 120.51 4 0 -6 2405.50 84.87 -4 0 -6 2472.17 138.02 1 0 -7 1650.76 64.98 1 0 7 1848.63 57.31 1 0 7 1856.17 92.49 1 0 -7 1682.78 54.34 -1 0 -7 1606.36 66.75 3 0 -7 1003.14 42.52 -3 0 -7 1063.58 81.54 -3 0 -7 973.54 46.18 0 0 -8 1185.63 53.47 2 0 8 823.37 39.51 2 0 -8 878.24 36.21 -2 0 -8 902.21 43.41 2 0 8 811.76 63.50 1 0 -9 2098.80 82.38 -1 0 -9 2002.83 82.34 3 0 -9 1483.68 60.08 0 0 -10 953.47 50.40 1 -1 0 15.14 3.07 -1 1 0 14.89 5.16 -1 -1 0 11.56 5.25 -1 1 0 11.38 2.35 3 -1 0 4.18 3.23 -3 1 0 7.66 6.40 -3 -1 0 2.74 5.14 3 1 0 9.01 3.60 -5 1 0 4.66 7.91 -5 -1 0 1.05 7.81 0 1 -1 554.22 22.58 0 1 -1 530.34 20.45 0 -1 -1 526.91 19.32 0 1 1 538.27 29.56 2 -1 1 343.18 14.65 2 1 1 351.75 13.78 2 1 -1 381.35 16.33 -2 1 1 366.79 24.18 -2 1 -1 387.43 14.82 2 -1 -1 386.31 15.74 2 1 -1 382.84 19.48 -2 1 -1 377.54 24.85 -2 -1 -1 392.70 25.96 -2 -1 1 359.42 21.89 -4 -1 1 181.80 20.70 4 -1 1 182.88 13.79 -4 -1 -1 183.09 22.59 -4 1 1 179.95 21.34 -4 1 -1 168.65 22.05 4 1 -1 175.97 14.25 4 -1 -1 190.22 14.50 1 -1 -2 1060.67 31.85 -1 -1 -2 958.07 55.37 -1 1 2 1079.55 49.33 1 1 -2 1047.36 37.42 -1 1 -2 1035.44 48.07 -1 -1 2 1118.25 42.09 -1 -1 -2 1016.38 36.77 -1 1 -2 1039.88 36.10 1 -1 -2 1055.15 34.54 3 -1 -2 517.47 23.35 3 1 -2 544.86 24.61 -3 -1 -2 534.71 38.53 -3 -1 2 561.16 32.00 -3 1 -2 544.47 37.98 -3 1 2 545.18 34.39 -3 1 -2 516.37 22.27 3 -1 2 559.18 21.87 -5 1 2 222.60 26.28 -5 -1 -2 235.01 30.78 5 1 -2 221.63 19.70 5 -1 -2 221.90 19.76 -5 1 -2 261.92 32.87 0 -1 -3 144.08 7.11 0 1 3 126.46 17.90 0 1 -3 134.19 9.70 0 -1 -3 130.81 8.84 0 1 -3 158.32 14.94 -2 -1 -3 77.89 16.24 -2 1 -3 73.90 12.50 2 1 -3 70.53 7.81 -2 -1 3 48.85 7.12 -2 -1 -3 66.36 7.83 -2 1 3 51.35 10.63 -2 1 -3 77.87 7.36 2 -1 -3 80.87 5.79 2 -1 -3 65.58 6.72 2 1 -3 75.33 7.34 4 -1 -3 40.62 8.98 -4 -1 -3 44.61 15.74 4 1 -3 41.41 9.23 -4 1 -3 40.04 14.79 -4 1 3 23.24 9.53 1 1 -4 101.01 9.09 -1 -1 4 106.13 9.01 1 -1 -4 101.33 7.48 1 1 -4 94.11 8.03 1 -1 -4 105.77 8.23 -1 1 4 86.90 14.71 -1 1 -4 96.30 15.43 -1 1 -4 91.55 8.86 -1 -1 -4 91.90 8.81 -3 1 -4 60.70 15.88 -3 -1 -4 70.89 9.18 3 -1 -4 61.77 8.89 -3 1 -4 61.73 8.62 -3 -1 -4 103.39 21.77 3 1 -4 68.36 10.27 -3 1 4 70.21 12.70 5 -1 -4 32.43 10.09 5 1 -4 26.54 10.60 -5 -1 -4 54.70 21.02 -5 1 -4 38.58 17.55 0 -1 -5 931.51 29.36 0 -1 -5 919.35 37.03 0 1 -5 889.89 29.73 0 1 5 934.43 58.03 0 1 -5 952.52 38.61 0 -1 5 956.35 48.67 2 1 -5 699.00 31.13 -2 1 -5 720.72 52.21 2 -1 -5 682.07 27.77 -2 1 5 733.79 43.42 2 -1 -5 695.20 29.42 -2 -1 -5 732.30 57.29 -2 -1 -5 715.74 32.61 2 1 -5 691.13 29.46 -4 -1 -5 339.03 40.05 4 1 -5 341.57 24.53 4 -1 -5 345.27 23.57 -4 1 -5 385.09 41.84 1 1 6 68.32 11.57 -1 -1 -6 94.22 10.51 1 1 -6 79.42 8.49 -1 1 -6 79.24 10.32 1 -1 -6 101.76 10.55 -1 1 6 65.39 16.44 1 1 -6 95.49 11.08 1 -1 -6 86.45 8.44 -1 1 -6 113.88 18.91 1 1 6 67.86 18.65 3 -1 -6 45.40 9.43 3 1 -6 49.99 10.17 -3 -1 -6 65.35 22.89 -3 1 -6 63.61 10.29 -3 -1 -6 55.80 10.49 -3 1 -6 74.49 22.86 0 -1 -7 42.64 8.69 0 1 7 42.64 14.49 0 1 -7 48.71 9.59 2 1 -7 30.17 8.29 2 1 -7 35.05 7.94 2 -1 -7 48.20 8.57 -2 1 -7 27.73 16.18 2 1 7 36.46 15.94 -2 1 -7 30.70 8.61 -2 -1 -7 27.12 8.07 -4 -1 -7 17.51 16.54 4 -1 -7 16.07 8.59 4 1 -7 35.76 11.79 -4 1 -7 34.00 19.71 -1 1 -8 397.65 26.98 -1 -1 -8 363.55 25.00 1 1 -8 381.27 25.72 1 -1 -8 384.53 24.89 1 1 8 398.57 39.02 3 1 -8 298.63 22.57 3 1 8 274.04 22.40 3 1 8 295.94 37.18 -3 1 -8 263.31 21.97 -3 -1 -8 238.61 21.87 3 -1 -8 260.48 20.80 0 1 -9 19.28 8.82 0 -1 -9 15.00 7.37 -2 -1 -9 15.79 7.73 -2 1 -9 26.76 9.76 1 -1 -10 36.22 11.76 1 1 -10 21.80 10.91 0 2 0 4940.73 191.06 -2 2 0 4278.77 127.29 -2 2 0 4103.46 169.38 -2 -2 0 4343.97 171.95 2 -2 0 4148.46 115.69 -4 -2 0 2299.09 109.59 4 2 0 2292.60 73.29 4 -2 0 2315.67 74.54 -4 2 0 2304.10 111.00 -1 2 1 4027.43 154.07 1 2 -1 3713.20 124.74 -1 2 -1 3911.91 119.63 -1 2 -1 3743.71 150.82 -3 2 1 2596.27 108.22 3 2 -1 2285.86 73.66 -3 -2 -1 2064.63 108.85 -3 2 -1 2366.72 109.15 -3 -2 1 2622.58 105.02 3 2 -1 2236.59 84.69 3 2 1 2559.79 70.53 3 -2 -1 2351.25 72.33 5 2 -1 1007.42 46.02 -5 -2 -1 1122.74 73.44 5 -2 -1 1104.46 48.44 -5 2 1 1118.05 68.86 -5 2 -1 1103.89 71.92 0 2 2 3802.02 161.06 0 2 -2 3741.39 120.95 0 2 -2 3909.52 145.23 2 2 -2 3098.37 103.90 -2 2 -2 3132.05 96.08 2 -2 -2 3069.17 86.68 -2 2 2 2843.62 128.75 -2 -2 -2 3178.59 138.88 -2 2 -2 3082.42 128.09 -2 -2 2 2902.74 120.32 4 -2 -2 1548.37 55.35 4 2 -2 1643.08 58.54 -4 2 2 1377.40 78.96 -4 2 -2 1575.77 85.27 -4 -2 -2 1618.05 87.80 1 -2 -3 4365.36 118.73 1 2 -3 4249.86 139.29 1 -2 -3 4500.08 134.59 1 2 3 4171.31 186.94 1 2 3 4199.16 115.64 -1 2 -3 4583.46 137.67 -1 2 3 4287.87 181.38 -1 -2 -3 4394.73 136.32 -1 2 -3 4408.28 173.01 -3 2 3 2891.67 128.86 3 -2 -3 2967.39 88.75 3 2 -3 3020.83 92.57 -3 2 -3 2939.96 133.67 -3 -2 -3 2950.09 140.24 -3 2 -3 2891.65 95.50 5 -2 -3 1445.41 58.39 5 2 -3 1419.04 60.79 -5 2 3 1361.40 80.57 -5 2 -3 1406.69 89.92 -5 -2 -3 1471.88 92.30 0 2 -4 2903.76 117.52 0 2 4 3073.12 136.36 0 2 -4 2772.01 96.40 0 -2 -4 2780.20 93.79 -2 2 4 2317.17 102.74 2 2 -4 2049.64 75.97 -2 2 -4 2128.90 101.97 2 2 -4 2217.45 69.87 -2 2 -4 2115.01 74.11 -2 -2 -4 2102.54 113.76 -2 -2 -4 2152.42 74.86 2 -2 -4 2148.50 66.00 -4 2 -4 1091.10 74.00 -4 -2 -4 1117.77 76.83 -4 2 4 1223.03 66.53 4 2 -4 1184.11 51.09 4 -2 -4 1128.69 47.24 1 -2 -5 1833.16 55.53 1 -2 -5 1823.37 63.51 -1 -2 -5 1875.12 66.10 1 2 -5 1854.23 59.03 1 2 5 1738.11 61.37 -1 2 -5 1890.64 67.17 -1 2 -5 1770.80 87.23 1 2 5 1608.17 97.60 1 2 -5 1787.48 66.78 3 2 -5 1224.05 49.57 3 -2 -5 1199.03 45.70 -3 -2 -5 1147.03 80.48 -3 2 -5 1240.70 74.71 -3 2 -5 1170.44 48.18 -3 2 5 1127.59 66.60 -3 -2 -5 1242.00 50.01 0 2 -6 3554.28 117.68 0 -2 -6 3420.37 114.01 0 2 6 3282.38 158.92 -2 2 6 2826.56 133.71 2 2 -6 2911.07 90.54 -2 2 -6 2784.94 99.97 2 -2 -6 2905.19 87.37 2 2 -6 2873.88 100.57 -2 2 -6 2919.06 140.77 -2 -2 -6 2877.06 100.22 2 2 6 2763.94 140.77 2 2 6 2914.21 87.91 -4 2 -6 1736.95 109.13 -4 -2 -6 1723.57 110.67 4 2 -6 1785.27 71.15 4 -2 -6 1626.39 65.40 -1 -2 -7 1067.74 47.97 1 2 -7 1129.59 50.32 -1 2 7 1183.01 71.04 1 2 -7 1083.32 41.17 1 2 7 1205.07 76.91 -1 2 -7 1121.25 50.13 1 -2 -7 1088.96 46.99 3 2 -7 799.92 39.98 3 -2 -7 761.04 36.64 -3 -2 -7 731.69 38.89 3 2 7 771.78 59.09 3 2 7 781.94 36.75 -3 2 -7 769.57 40.36 0 -2 -8 634.00 33.63 0 2 -8 618.41 35.35 0 2 8 541.65 46.70 2 2 -8 528.54 28.66 -2 2 -8 539.39 32.84 2 2 8 503.56 31.10 -2 -2 -8 527.92 31.59 2 2 -8 506.19 31.42 2 2 8 452.54 48.58 -1 -2 -9 1871.23 78.19 1 2 -9 1842.71 79.17 1 -2 -9 1947.39 77.51 -1 2 -9 1960.35 81.56 -1 3 0 109.24 13.21 1 3 0 104.22 14.52 -1 3 0 111.62 10.63 -3 -3 0 86.14 16.12 -3 3 0 56.45 13.35 -5 3 0 35.35 14.37 0 3 -1 3672.79 120.76 0 3 1 3634.06 152.12 0 3 -1 3558.10 142.20 2 3 -1 2818.92 99.27 -2 3 -1 2877.38 120.25 -2 3 -1 2961.80 90.80 -2 -3 -1 2891.12 128.43 -2 -3 1 2793.49 119.60 -2 3 1 2740.41 122.27 -2 3 1 2603.17 90.49 -4 3 -1 1507.95 83.16 4 3 -1 1489.39 56.99 4 -3 -1 1522.72 56.18 -4 -3 -1 1573.56 85.54 -4 3 1 1504.96 82.32 1 3 -2 2437.37 87.03 -1 3 2 2371.78 109.01 1 3 2 2475.38 70.83 -1 3 -2 2267.44 98.96 -1 3 -2 2339.32 80.87 1 3 2 2469.13 114.36 -3 -3 -2 1533.36 85.93 -3 3 -2 1552.18 79.04 3 3 -2 1358.69 63.05 3 -3 -2 1494.40 52.74 -3 3 2 1631.53 79.61 -5 -3 -2 747.53 59.36 5 -3 -2 713.81 38.40 -5 3 -2 729.47 57.90 -5 3 2 754.12 55.20 5 3 -2 646.95 38.13 0 3 -3 171.73 11.90 0 3 -3 159.18 14.06 2 3 -3 113.97 14.09 -2 3 -3 104.76 14.96 -2 3 -3 109.52 10.94 2 -3 -3 100.76 10.60 -2 3 3 171.15 21.07 4 3 -3 39.04 10.74 -4 -3 -3 49.48 17.92 -4 3 -3 56.72 17.57 4 -3 -3 48.46 10.13 -4 3 3 90.05 18.28 1 3 -4 2915.37 100.17 -1 3 -4 2647.38 96.92 1 3 4 2874.91 139.96 -1 3 -4 3082.32 121.40 -1 3 4 2634.12 134.72 -3 3 4 2082.81 103.99 -3 3 -4 2028.01 103.49 -3 3 -4 1889.36 71.08 3 -3 -4 2059.31 68.52 3 3 -4 2070.22 73.90 -3 -3 -4 2094.32 113.91 -5 3 4 984.44 67.58 0 -3 -5 1259.99 50.03 0 3 -5 1338.88 55.51 0 3 5 1393.35 83.13 2 3 -5 1130.62 46.87 2 3 -5 1092.51 50.07 -2 3 -5 1136.17 66.87 -2 3 5 1174.16 71.35 2 -3 -5 1090.98 41.77 -2 3 -5 1082.11 47.12 2 3 5 1138.64 71.08 2 3 5 1125.60 44.09 -4 -3 -5 587.88 56.23 -4 3 -5 609.85 54.25 4 3 -5 600.34 37.81 -4 3 5 679.47 50.96 4 -3 -5 598.69 33.60 -1 -3 -6 110.19 11.98 1 3 6 203.21 31.75 1 3 -6 131.93 15.39 1 -3 -6 126.50 11.45 -1 3 -6 114.27 13.45 1 -3 -6 127.40 12.22 -3 3 6 172.90 28.49 -3 3 -6 80.72 12.27 3 3 6 139.49 24.75 3 3 -6 102.60 16.33 3 -3 -6 83.47 12.85 -3 3 -6 88.21 23.39 0 -3 -7 1801.74 67.51 0 3 7 1679.12 102.10 0 3 -7 1786.41 72.85 2 3 7 1458.68 93.59 2 -3 -7 1571.23 55.50 2 3 7 1458.18 58.02 -2 3 -7 1549.03 64.18 -2 -3 -7 1498.93 61.90 2 3 -7 1520.92 58.72 -2 3 7 1389.89 88.93 2 3 -7 1525.92 65.63 -1 3 -8 684.31 39.04 1 3 -8 650.65 39.17 1 3 8 706.83 61.53 -1 3 8 644.76 55.10 1 -3 -8 672.02 35.12 -1 -3 -8 597.28 34.47 3 -3 -8 501.92 30.53 3 3 -8 485.05 33.70 -3 3 -8 478.43 33.20 0 -3 -9 63.59 12.40 0 3 -9 50.70 12.94 2 3 9 88.81 28.12 0 4 0 2781.01 102.91 0 4 0 3124.62 128.64 -2 4 0 2355.49 108.24 2 4 0 2404.85 104.91 2 4 0 2336.82 64.69 -2 4 0 2367.56 81.27 -4 4 0 1233.62 73.30 -1 4 1 930.78 58.22 1 4 -1 1094.27 49.04 1 4 -1 1126.22 54.64 -1 4 -1 1157.71 55.61 -1 4 -1 1185.46 46.60 1 4 1 957.30 60.31 -3 4 1 597.68 45.13 -3 -4 -1 731.94 50.77 3 4 -1 737.61 37.52 -3 4 -1 732.25 46.86 -5 4 -1 383.79 38.96 -5 4 1 274.10 34.13 0 4 2 1287.61 70.19 0 4 -2 1117.90 53.11 0 4 -2 1092.07 49.71 -2 4 -2 808.76 36.41 -2 4 -2 822.10 48.51 2 4 -2 793.31 44.45 -2 4 2 854.38 55.83 2 4 2 1005.87 55.83 2 4 2 910.86 33.70 -4 -4 -2 470.50 44.32 4 4 -2 483.97 31.63 -4 4 2 475.46 40.67 -4 4 -2 420.16 38.98 -1 4 3 2091.82 109.46 -1 4 -3 2092.80 92.41 -1 4 -3 1999.77 76.76 1 4 -3 2242.12 83.45 1 4 3 2146.50 111.57 -3 4 -3 1327.97 73.79 3 4 3 1322.12 46.11 -3 4 3 1378.95 79.24 3 4 -3 1269.24 61.67 3 4 3 1323.41 74.54 -5 -4 -3 736.98 63.59 5 4 -3 805.76 47.70 0 4 -4 960.26 45.07 0 4 4 986.22 69.26 -2 4 -4 704.23 45.93 2 4 4 707.51 32.91 -2 4 -4 749.89 35.26 -2 4 4 677.99 54.54 2 4 -4 763.03 41.44 2 4 4 698.44 53.17 4 -4 -4 415.02 27.31 -4 4 -4 431.46 42.30 -4 4 4 393.14 40.85 4 4 -4 434.41 31.25 1 4 -5 812.66 44.06 -1 4 -5 862.42 42.29 1 4 5 910.93 69.69 -1 4 5 863.43 66.81 3 4 -5 503.28 32.17 -3 4 -5 508.90 45.62 3 4 5 547.98 45.11 3 -4 -5 516.85 29.15 -3 4 5 605.84 53.97 3 4 5 524.24 27.81 0 4 6 1075.26 77.95 0 4 -6 952.70 48.46 -2 4 -6 812.81 41.54 2 4 6 814.19 63.02 -2 4 6 795.23 65.70 2 4 -6 833.24 46.25 -4 4 6 520.62 51.51 -1 4 7 632.14 59.49 -1 4 -7 649.32 38.49 1 4 7 681.98 63.18 1 4 -7 668.72 40.44 3 4 -7 414.54 31.40 3 4 7 459.06 45.29 3 -4 -7 425.56 28.32 3 4 7 444.59 27.59 -3 4 -7 437.81 29.91 -3 4 7 490.88 51.77 0 4 8 514.41 53.74 0 4 -8 528.03 35.76 -2 4 -8 433.38 31.38 2 4 -8 415.56 33.53 2 4 8 418.32 48.72 -2 4 8 393.44 46.35 2 4 -8 453.70 30.11 1 4 9 286.65 42.45 1 5 0 521.03 30.27 -1 5 0 474.95 36.14 1 5 0 469.73 35.97 -1 5 0 467.65 30.14 -3 5 0 357.34 33.15 3 5 0 329.22 23.79 0 5 1 3659.68 163.48 0 5 -1 3709.51 153.32 0 5 -1 3556.99 129.54 -2 5 -1 3054.34 103.34 -2 5 -1 2950.06 132.57 2 5 1 3004.70 134.25 -2 5 1 2797.19 138.87 2 5 -1 3101.20 109.70 -4 5 -1 1702.61 92.11 -4 5 1 1549.97 90.93 -1 5 -2 3974.04 164.76 -1 5 2 4114.05 181.92 1 5 -2 3873.64 142.56 1 5 2 4092.51 181.29 -1 5 -2 3974.21 136.08 -3 5 -2 2616.35 127.93 3 5 2 2743.73 127.28 3 5 2 2805.43 79.32 3 5 -2 2874.87 107.40 -3 5 2 2792.43 137.28 0 5 3 502.87 48.42 0 5 -3 505.54 31.63 -2 5 3 299.81 37.01 -2 5 -3 458.99 26.00 2 5 -3 428.37 32.41 2 5 3 326.43 35.00 -2 5 -3 409.24 32.03 4 5 3 203.89 17.88 -4 5 3 197.66 30.07 4 5 3 199.86 27.79 -4 5 -3 245.39 30.81 4 5 -3 334.33 28.79 -1 5 4 2093.30 118.01 1 5 4 1788.06 111.45 1 5 -4 2091.48 84.15 -1 5 -4 2078.23 79.50 3 5 4 1436.28 51.50 3 5 -4 1349.01 67.93 3 5 4 1397.02 82.81 -3 5 -4 1475.50 82.10 -3 5 4 1479.45 95.52 0 5 5 3817.75 185.22 0 5 -5 3491.33 130.83 -2 5 -5 2787.27 105.15 -2 5 5 2854.57 154.11 2 5 -5 2917.99 115.91 2 5 5 3033.34 147.30 1 5 -6 318.51 27.94 -1 5 -6 298.27 24.19 1 5 6 204.98 38.64 -1 5 6 205.98 39.60 3 5 6 147.27 27.37 -3 5 6 162.59 37.29 3 5 -6 210.87 21.14 0 5 -7 1129.43 58.28 0 5 7 1211.73 92.28 2 5 -7 896.01 46.07 2 5 -7 1063.95 59.16 2 5 7 979.34 76.60 -2 5 -7 930.31 49.98 -2 5 7 998.55 81.57 -1 5 8 1808.15 117.96 -1 5 -8 1704.36 79.16 1 5 8 1958.68 121.79 1 5 -8 1713.99 82.92 0 6 0 77.20 18.58 0 6 0 65.44 13.82 2 6 0 59.72 11.96 -2 6 0 99.76 19.87 -4 6 0 35.40 15.20 -1 6 -1 675.80 46.42 -1 6 1 661.11 50.98 -1 6 -1 659.88 39.12 -1 6 1 625.86 38.38 1 6 -1 670.07 39.84 1 6 1 636.88 48.18 3 6 -1 492.86 32.17 -3 6 1 428.53 42.17 -3 6 -1 419.46 37.81 0 6 2 669.80 55.67 0 6 -2 679.89 41.05 -2 6 -2 557.17 39.76 -2 6 2 485.12 48.02 -2 6 -2 562.04 31.84 2 6 -2 560.61 37.04 2 6 2 455.53 41.16 -4 6 -2 347.21 37.88 -4 6 2 307.78 38.45 -1 6 3 36.61 18.99 1 6 3 32.74 16.53 1 6 -3 24.65 11.43 -1 6 -3 28.49 9.82 3 6 3 32.31 14.32 -3 6 -3 30.41 13.56 3 6 -3 14.09 10.47 0 6 4 456.97 52.04 0 6 -4 477.06 33.06 -2 6 4 328.21 43.84 2 6 -4 359.06 31.65 -2 6 -4 404.40 27.60 2 6 4 418.88 42.13 -1 6 5 493.16 55.35 -1 6 -5 436.85 31.33 1 6 -5 427.15 35.07 1 6 5 365.36 45.26 3 6 -5 249.42 28.97 -3 6 5 309.63 46.42 3 6 5 253.03 31.72 0 6 6 1.49 18.68 0 6 -6 0.52 7.46 -2 6 6 23.51 20.88 2 6 -6 28.58 14.27 -2 6 -6 13.64 9.07 2 6 6 5.32 12.47 -1 6 7 225.83 46.16 -1 6 -7 281.64 26.74 1 6 -7 256.06 28.78 1 6 7 203.60 42.49 1 7 0 1089.62 53.11 -1 7 0 1023.23 68.79 -1 7 0 1027.93 56.16 -3 7 0 751.28 57.66 3 7 0 689.32 40.40 0 7 -1 2451.76 100.63 0 7 1 2412.93 125.42 2 7 -1 2228.39 91.64 -2 7 -1 2253.46 113.20 -2 7 1 2196.55 122.89 4 7 1 1449.58 70.00 -1 7 2 2087.27 116.26 1 7 2 1799.33 104.29 1 7 -2 1847.67 84.57 -1 7 -2 1963.08 83.01 3 7 -2 1417.89 67.06 -3 7 2 1337.78 93.44 -3 7 -2 1431.95 83.65 0 7 3 1162.04 82.94 0 7 -3 973.93 55.37 2 7 3 929.80 62.94 -2 7 3 897.07 73.79 2 7 -3 795.06 49.54 -2 7 -3 829.42 45.53 -1 7 -4 2441.03 96.19 1 7 -4 2342.33 99.56 1 7 4 2091.81 125.46 -1 7 4 2275.86 138.00 3 7 -4 1624.69 78.01 3 7 4 1675.60 96.43 0 7 5 1331.13 100.49 0 7 -5 1304.08 66.82 2 7 -5 1046.24 62.01 -2 7 -5 1063.77 54.96 2 7 5 1048.85 75.76 -2 7 5 1074.89 91.88 1 7 -6 633.59 46.69 -1 7 -6 604.94 41.35 0 8 0 199.95 24.21 2 8 0 156.59 19.15 -2 8 0 172.69 31.11 1 8 -1 392.44 32.02 1 8 1 373.75 29.45 -1 8 -1 383.90 33.52 -1 8 1 365.40 33.30 -1 8 1 373.34 43.62 -3 8 -1 306.04 37.45 0 8 2 388.05 45.29 0 8 -2 377.49 33.47 0 8 2 368.90 29.87 2 8 -2 310.10 28.99 -2 8 2 319.10 44.60 1 8 3 210.83 34.57 1 8 -3 185.72 24.15 -1 8 3 222.34 41.34 -1 8 -3 201.19 23.86 0 8 4 236.53 43.38 0 8 -4 256.84 27.74 2 8 4 201.90 32.03 -1 9 0 1169.50 67.19 0 9 -1 875.71 55.50 0 9 1 951.81 54.82 -1 9 2 1014.38 81.78 -1 9 -2 1058.65 61.40 0 9 3 910.16 76.36 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 46215 _shelx_res_file ; TITL Imm2 in Imm2 CELL 0.71073 4.5261 7.1356 7.8147 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0011 0.0011 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM X, -Y, Z SYMM -X, Y, Z SFAC CA SN AU UNIT 4 4 4 TEMP 0 L.S. 4 BOND FMAP 2 PLAN 20 ACTA TWIN -1 0 0 0 -1 0 0 0 -1 WGHT 0.036000 7.630500 EXTI 0.007223 BASF 0.31256 FVAR 0.28033 AU 3 0.000000 0.216501 0.682590 10.50000 0.01110 0.00738 = 0.01331 0.00070 0.00000 0.00000 SN 2 0.000000 0.307611 0.013002 10.50000 0.01454 0.01906 = 0.01533 0.00041 0.00000 0.00000 CA1 1 0.500000 0.500000 0.805843 10.25000 0.00962 0.00598 = 0.00924 0.00000 0.00000 0.00000 CA2 1 0.000000 0.500000 0.387602 10.25000 0.01415 0.00711 = 0.01151 0.00000 0.00000 0.00000 HKLF 4 REM Imm2 in Imm2 REM R1 = 0.0276 for 326 Fo > 4sig(Fo) and 0.0280 for all 330 data REM 23 parameters refined using 1 restraints END WGHT 0.0360 7.6378 REM Highest difference peak 2.675, deepest hole -1.851, 1-sigma level 0.511 Q1 1 0.0000 0.1677 0.0175 10.50000 0.05 2.68 Q2 1 0.0000 0.0475 0.6839 10.50000 0.05 2.58 Q3 1 0.0000 0.3862 0.6833 10.50000 0.05 2.51 Q4 1 0.0000 0.4620 0.0175 10.50000 0.05 2.11 Q5 1 0.5000 0.5000 0.8557 10.25000 0.05 1.41 Q6 1 0.0000 0.5000 0.7604 10.25000 0.05 1.29 Q7 1 0.0000 0.0601 0.0134 10.50000 0.05 1.12 Q8 1 0.0000 0.5000 0.6830 10.25000 0.05 1.06 Q9 1 0.1916 0.2685 0.6859 11.00000 0.05 1.02 Q10 1 0.2089 0.5000 0.6806 10.50000 0.05 0.87 Q11 1 0.5000 0.6908 0.7589 10.50000 0.05 0.87 Q12 1 0.1184 0.1555 0.7512 11.00000 0.05 0.72 Q13 1 0.5000 0.6391 0.7228 10.50000 0.05 0.72 Q14 1 -0.4574 0.5000 0.4063 10.50000 0.05 0.71 Q15 1 0.0000 0.2143 0.4721 10.50000 0.05 0.70 Q16 1 0.0000 0.1445 0.5799 10.50000 0.05 0.69 Q17 1 0.0000 0.4285 -0.0756 10.50000 0.05 0.68 Q18 1 0.0000 0.2875 0.2197 10.50000 0.05 0.65 Q19 1 0.1122 0.3333 0.1861 11.00000 0.05 0.64 Q20 1 0.1731 0.2377 -0.0395 11.00000 0.05 0.63 ; _shelx_res_checksum 60153 _shelxl_version_number .2013 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x, -y, z' '-x, y, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+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 Au Au 0.0000 0.21650(14) 0.68259(7) 0.0106(5) Uani d 1 Sn Sn 0.0000 0.3076(4) 0.0130(3) 0.0163(6) Uani d 1 Ca Ca1 0.5000 0.5000 0.8058(15) 0.0083(18) Uani d 1 Ca Ca2 0.0000 0.5000 0.3876(16) 0.0109(19) 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 Au 0.0111(6) 0.0074(6) 0.0133(6) 0.000 0.000 0.0007(7) Sn 0.0145(14) 0.0191(10) 0.0153(13) 0.000 0.000 0.0004(9) Ca1 0.010(5) 0.006(4) 0.009(4) 0.000 0.000 0.000 Ca2 0.014(6) 0.007(4) 0.012(5) 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 Ca Ca 0.2262 0.3064 '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' Au Au -2.0133 8.8022 '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 Sn Au Sn 6_455 6 118.87(9) Sn Au Sn 6_455 1_556 120.33(5) Sn Au Sn 6 1_556 120.33(5) Sn Au Ca2 6_455 . 70.38(8) Sn Au Ca2 6 . 70.38(8) Sn Au Ca2 1_556 . 124.60(17) Sn Au Au 6_455 2 86.25(6) Sn Au Au 6 2 86.25(6) Sn Au Au 1_556 2 104.13(6) Ca2 Au Au . 2 131.27(15) Sn Au Ca2 6_455 5_545 146.78(8) Sn Au Ca2 6 5_545 66.97(18) Sn Au Ca2 1_556 5_545 68.2(2) Ca2 Au Ca2 . 5_545 134.46(14) Au Au Ca2 2 5_545 60.88(7) Sn Au Ca2 6_455 5_445 66.97(18) Sn Au Ca2 6 5_445 146.78(8) Sn Au Ca2 1_556 5_445 68.2(2) Ca2 Au Ca2 . 5_445 134.46(14) Au Au Ca2 2 5_445 60.88(7) Ca2 Au Ca2 5_545 5_445 91.0(2) Sn Au Ca1 6_455 1_455 65.30(16) Sn Au Ca1 6 1_455 143.71(12) Sn Au Ca1 1_556 1_455 63.4(2) Ca2 Au Ca1 . 1_455 78.95(14) Au Au Ca1 2 1_455 129.44(6) Ca2 Au Ca1 5_545 1_455 131.5(4) Ca2 Au Ca1 5_445 1_455 69.50(12) Sn Au Ca1 6_455 . 143.71(12) Sn Au Ca1 6 . 65.30(16) Sn Au Ca1 1_556 . 63.4(2) Ca2 Au Ca1 . . 78.95(14) Au Au Ca1 2 . 129.44(6) Ca2 Au Ca1 5_545 . 69.50(12) Ca2 Au Ca1 5_445 . 131.5(4) Ca1 Au Ca1 1_455 . 90.57(14) Sn Au Ca1 6_455 5_444 61.51(5) Sn Au Ca1 6 5_444 61.51(5) Sn Au Ca1 1_556 5_444 166.45(12) Ca2 Au Ca1 . 5_444 69.0(2) Au Au Ca1 2 5_444 62.31(10) Ca2 Au Ca1 5_545 5_444 102.76(15) Ca2 Au Ca1 5_445 5_444 102.76(15) Ca1 Au Ca1 1_455 5_444 124.3(2) Ca1 Au Ca1 . 5_444 124.3(2) Au Sn Au 6_554 6_454 118.87(9) Au Sn Au 6_554 1_554 118.23(5) Au Sn Au 6_454 1_554 118.23(5) Au Sn Sn 6_554 2_565 93.75(6) Au Sn Sn 6_454 2_565 93.75(6) Au Sn Sn 1_554 2_565 104.13(6) Au Sn Ca1 6_554 1_454 156.94(10) Au Sn Ca1 6_454 1_454 70.37(16) Au Sn Ca1 1_554 1_454 66.55(19) Sn Sn Ca1 2_565 1_454 63.74(7) Au Sn Ca1 6_554 1_554 70.37(16) Au Sn Ca1 6_454 1_554 156.94(10) Au Sn Ca1 1_554 1_554 66.55(19) Sn Sn Ca1 2_565 1_554 63.74(7) Ca1 Sn Ca1 1_454 1_554 93.7(3) Au Sn Ca1 6_554 5_444 65.84(7) Au Sn Ca1 6_454 5_444 65.84(7) Au Sn Ca1 1_554 5_444 122.06(18) Sn Sn Ca1 2_565 5_444 133.81(16) Ca1 Sn Ca1 1_454 5_444 133.07(11) Ca1 Sn Ca1 1_554 5_444 133.07(11) Au Sn Ca2 6_554 . 64.61(6) Au Sn Ca2 6_454 . 64.61(6) Au Sn Ca2 1_554 . 169.01(14) Sn Sn Ca2 2_565 . 64.88(11) Ca1 Sn Ca2 1_454 . 106.53(16) Ca1 Sn Ca2 1_554 . 106.53(16) Ca1 Sn Ca2 5_444 . 68.9(2) Au Sn Ca2 6_554 5_444 134.14(13) Au Sn Ca2 6_454 5_444 61.05(16) Au Sn Ca2 1_554 5_444 63.2(2) Sn Sn Ca2 2_565 5_444 131.67(7) Ca1 Sn Ca2 1_454 5_444 68.86(12) Ca1 Sn Ca2 1_554 5_444 129.7(4) Ca1 Sn Ca2 5_444 5_444 75.76(15) Ca2 Sn Ca2 . 5_444 123.4(3) Au Sn Ca2 6_554 5_544 61.05(16) Au Sn Ca2 6_454 5_544 134.14(13) Au Sn Ca2 1_554 5_544 63.2(2) Sn Sn Ca2 2_565 5_544 131.67(7) Ca1 Sn Ca2 1_454 5_544 129.7(4) Ca1 Sn Ca2 1_554 5_544 68.86(12) Ca1 Sn Ca2 5_444 5_544 75.76(15) Ca2 Sn Ca2 . 5_544 123.4(3) Ca2 Sn Ca2 5_444 5_544 86.54(14) Sn Ca1 Sn 2_666 1_656 52.52(15) Sn Ca1 Sn 2_666 1_556 117.1(4) Sn Ca1 Sn 1_656 1_556 93.7(3) Sn Ca1 Sn 2_666 2_566 93.7(3) Sn Ca1 Sn 1_656 2_566 117.1(4) Sn Ca1 Sn 1_556 2_566 52.52(15) Sn Ca1 Sn 2_666 6 133.07(11) Sn Ca1 Sn 1_656 6 94.03(5) Sn Ca1 Sn 1_556 6 94.03(5) Sn Ca1 Sn 2_566 6 133.07(11) Sn Ca1 Sn 2_666 5 94.03(5) Sn Ca1 Sn 1_656 5 133.07(11) Sn Ca1 Sn 1_556 5 133.07(11) Sn Ca1 Sn 2_566 5 94.03(5) Sn Ca1 Sn 6 5 87.6(3) Sn Ca1 Au 2_666 . 163.2(3) Sn Ca1 Au 1_656 . 113.27(9) Sn Ca1 Au 1_556 . 50.09(5) Sn Ca1 Au 2_566 . 85.44(6) Sn Ca1 Au 6 . 48.85(10) Sn Ca1 Au 5 . 102.8(3) Sn Ca1 Au 2_666 2_665 50.09(5) Sn Ca1 Au 1_656 2_665 85.44(6) Sn Ca1 Au 1_556 2_665 163.2(3) Sn Ca1 Au 2_566 2_665 113.27(9) Sn Ca1 Au 6 2_665 102.8(3) Sn Ca1 Au 5 2_665 48.85(10) Au Ca1 Au . 2_665 144.8(4) Sn Ca1 Au 2_666 2_565 113.27(9) Sn Ca1 Au 1_656 2_565 163.2(3) Sn Ca1 Au 1_556 2_565 85.44(6) Sn Ca1 Au 2_566 2_565 50.09(5) Sn Ca1 Au 6 2_565 102.8(3) Sn Ca1 Au 5 2_565 48.85(10) Au Ca1 Au . 2_565 78.87(11) Au Ca1 Au 2_665 2_565 90.57(13) Sn Ca1 Au 2_666 1_655 85.44(6) Sn Ca1 Au 1_656 1_655 50.09(5) Sn Ca1 Au 1_556 1_655 113.27(9) Sn Ca1 Au 2_566 1_655 163.2(3) Sn Ca1 Au 6 1_655 48.85(10) Sn Ca1 Au 5 1_655 102.8(3) Au Ca1 Au . 1_655 90.57(13) Au Ca1 Au 2_665 1_655 78.87(11) Au Ca1 Au 2_565 1_655 144.8(4) Sn Ca1 Au 2_666 5 48.12(15) Sn Ca1 Au 1_656 5 75.1(2) Sn Ca1 Au 1_556 5 75.1(2) Sn Ca1 Au 2_566 5 48.12(15) Sn Ca1 Au 6 5 163.9(3) Sn Ca1 Au 5 5 108.51(7) Au Ca1 Au . 5 124.3(2) Au Ca1 Au 2_665 5 88.43(13) Au Ca1 Au 2_565 5 88.43(13) Au Ca1 Au 1_655 5 124.3(2) Sn Ca1 Au 2_666 6 75.1(2) Sn Ca1 Au 1_656 6 48.12(15) Sn Ca1 Au 1_556 6 48.12(15) Sn Ca1 Au 2_566 6 75.1(2) Sn Ca1 Au 6 6 108.51(7) Sn Ca1 Au 5 6 163.9(3) Au Ca1 Au . 6 88.43(13) Au Ca1 Au 2_665 6 124.3(2) Au Ca1 Au 2_565 6 124.3(2) Au Ca1 Au 1_655 6 88.43(13) Au Ca1 Au 5 6 55.4(2) Au Ca2 Au 2_565 . 82.5(3) Au Ca2 Au 2_565 6_454 134.46(13) Au Ca2 Au . 6_454 93.35(6) Au Ca2 Au 2_565 5_554 93.35(6) Au Ca2 Au . 5_554 134.46(13) Au Ca2 Au 6_454 5_554 119.4(4) Au Ca2 Au 2_565 5_454 93.35(6) Au Ca2 Au . 5_454 134.46(13) Au Ca2 Au 6_454 5_454 58.25(13) Au Ca2 Au 5_554 5_454 91.0(2) Au Ca2 Au 2_565 6_554 134.46(13) Au Ca2 Au . 6_554 93.35(6) Au Ca2 Au 6_454 6_554 91.0(2) Au Ca2 Au 5_554 6_554 58.25(13) Au Ca2 Au 5_454 6_554 119.4(4) Au Ca2 Sn 2_565 . 163.9(3) Au Ca2 Sn . . 113.61(8) Au Ca2 Sn 6_454 . 48.42(14) Au Ca2 Sn 5_554 . 75.5(2) Au Ca2 Sn 5_454 . 75.5(2) Au Ca2 Sn 6_554 . 48.42(14) Au Ca2 Sn 2_565 2_565 113.61(8) Au Ca2 Sn . 2_565 163.9(3) Au Ca2 Sn 6_454 2_565 75.5(2) Au Ca2 Sn 5_554 2_565 48.42(14) Au Ca2 Sn 5_454 2_565 48.42(14) Au Ca2 Sn 6_554 2_565 75.5(2) Sn Ca2 Sn . 2_565 50.2(2) Au Ca2 Sn 2_565 5 48.58(11) Au Ca2 Sn . 5 102.4(3) Au Ca2 Sn 6_454 5 164.2(3) Au Ca2 Sn 5_554 5 48.51(4) Au Ca2 Sn 5_454 5 108.36(8) Au Ca2 Sn 6_554 5 89.12(6) Sn Ca2 Sn . 5 123.4(3) Sn Ca2 Sn 2_565 5 89.22(13) Au Ca2 Sn 2_565 6_455 102.4(3) Au Ca2 Sn . 6_455 48.58(11) Au Ca2 Sn 6_454 6_455 48.51(4) Au Ca2 Sn 5_554 6_455 164.2(3) Au Ca2 Sn 5_454 6_455 89.12(6) Au Ca2 Sn 6_554 6_455 108.36(8) Sn Ca2 Sn . 6_455 89.22(13) Sn Ca2 Sn 2_565 6_455 123.4(3) Sn Ca2 Sn 5 6_455 145.5(4) Au Ca2 Sn 2_565 6 102.4(3) Au Ca2 Sn . 6 48.58(11) Au Ca2 Sn 6_454 6 108.36(8) Au Ca2 Sn 5_554 6 89.12(6) Au Ca2 Sn 5_454 6 164.2(3) Au Ca2 Sn 6_554 6 48.51(4) Sn Ca2 Sn . 6 89.22(13) Sn Ca2 Sn 2_565 6 123.4(3) Sn Ca2 Sn 5 6 83.34(14) Sn Ca2 Sn 6_455 6 86.55(14) Au Ca2 Sn 2_565 5_455 48.58(11) Au Ca2 Sn . 5_455 102.4(3) Au Ca2 Sn 6_454 5_455 89.12(6) Au Ca2 Sn 5_554 5_455 108.36(7) Au Ca2 Sn 5_454 5_455 48.51(4) Au Ca2 Sn 6_554 5_455 164.2(3) Sn Ca2 Sn . 5_455 123.4(3) Sn Ca2 Sn 2_565 5_455 89.22(13) Sn Ca2 Sn 5 5_455 86.55(14) Sn Ca2 Sn 6_455 5_455 83.34(14) Sn Ca2 Sn 6 5_455 145.5(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Au Sn 6_455 2.6282(13) Au Sn 6 2.6282(13) Au Sn 1_556 2.663(3) Au Ca2 . 3.067(9) Au Au 2 3.090(2) Au Ca2 5_545 3.174(6) Au Ca2 5_445 3.174(6) Au Ca1 1_455 3.185(4) Au Ca1 . 3.185(4) Au Ca1 5_444 3.325(11) Sn Au 6_554 2.6282(13) Sn Au 6_454 2.6282(13) Sn Au 1_554 2.663(3) Sn Sn 2_565 2.746(5) Sn Ca1 1_454 3.103(7) Sn Ca1 1_554 3.103(7) Sn Ca1 5_444 3.171(9) Sn Ca2 . 3.233(12) Sn Ca2 5_444 3.301(4) Sn Ca2 5_544 3.301(4) Ca1 Sn 2_666 3.103(7) Ca1 Sn 1_656 3.103(7) Ca1 Sn 1_556 3.103(7) Ca1 Sn 2_566 3.103(7) Ca1 Sn 6 3.171(9) Ca1 Sn 5 3.171(9) Ca1 Au 2_665 3.185(4) Ca1 Au 2_565 3.185(4) Ca1 Au 1_655 3.185(4) Ca1 Au 5 3.325(11) Ca1 Au 6 3.325(11) Ca2 Au 2_565 3.067(9) Ca2 Au 6_454 3.174(6) Ca2 Au 5_554 3.174(6) Ca2 Au 5_454 3.174(6) Ca2 Au 6_554 3.174(6) Ca2 Sn 2_565 3.233(12) Ca2 Sn 5 3.301(4) Ca2 Sn 6_455 3.301(4) Ca2 Sn 6 3.301(4) Ca2 Sn 5_455 3.301(4)