#------------------------------------------------------------------------------ #$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $ #$Revision: 211332 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/20/4342085.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4342085 loop_ _publ_author_name 'Thakur, Gohil Singh' 'Selvan, Ganesan Kalai' 'Haque, Zeba' 'Gupta, Laxmi Chand' 'Samal, Saroj Lochan' 'Arumugam, Sonachalam' 'Ganguli, Ashok Kumar' _publ_section_title ; Synthesis and Properties of SmO0.5F0.5BiS2 and Enhancement in Tc in La1-ySmyO0.5F0.5BiS2. ; _journal_issue 3 _journal_name_full 'Inorganic chemistry' _journal_page_first 1076 _journal_page_last 1081 _journal_paper_doi 10.1021/ic5023938 _journal_volume 54 _journal_year 2015 _chemical_formula_sum 'Bi F0.5 O0.5 S2 Sm' _chemical_formula_weight 440.95 _chemical_name_systematic ; ? ; _space_group_crystal_system tetragonal _space_group_IT_number 129 _space_group_name_Hall '-P 4a 2a' _space_group_name_H-M_alt 'P 4/n m m' _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _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 2 _cell_length_a 4.0180(14) _cell_length_b 4.0180(14) _cell_length_c 13.534(3) _cell_measurement_reflns_used 213 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.811 _cell_measurement_theta_min 1.505 _cell_volume 218.50(12) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.982 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_unetI/netI 0.0412 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 1096 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.811 _diffrn_reflns_theta_min 1.505 _exptl_absorpt_coefficient_mu 54.284 _exptl_absorpt_correction_T_max 0.052 _exptl_absorpt_correction_T_min 0.012 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour black _exptl_crystal_density_diffrn 6.702 _exptl_crystal_description needle _exptl_crystal_F_000 371 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_transmission_factor_max 0.052 _exptl_transmission_factor_min 0.012 _refine_diff_density_max 3.940 _refine_diff_density_min -2.939 _refine_diff_density_rms 0.506 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_matrix_type full _refine_ls_number_parameters 15 _refine_ls_number_reflns 213 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.172 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0530 _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^)+(0.0578P)^2^+5.2286P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1143 _refine_ls_wR_factor_ref 0.1203 _reflns_Friedel_coverage 0.000 _reflns_number_gt 181 _reflns_number_total 213 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ic5023938_si_002.cif _cod_data_source_block sg2ax _cod_depositor_comments ;Adding full bibliography for 4342085.cif. The following automatic conversions were performed: '_atom_sites_solution_secondary' value 'diffmap' was changed to 'difmap'. Automatic conversion script Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius ; _cod_original_cell_volume 218.50(16) _cod_original_formula_sum 'Bi F0.50 O0.50 S2 Sm' _cod_database_code 4342085 _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 0.012 _shelx_estimated_absorpt_t_max 0.052 _shelxl_version_number 2013-2 _shelx_res_file ; TITL sg2ax in P4/nmm CELL 0.71073 4.0180 4.0180 13.5343 90.000 90.000 90.000 ZERR 2.00 0.0014 0.0014 0.0025 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, 0.5-Y, Z SYMM 0.5-Y, X, Z SYMM Y, 0.5-X, Z SYMM -X, 0.5+Y, -Z SYMM 0.5+X, -Y, -Z SYMM 0.5+Y, 0.5+X, -Z SYMM -Y, -X, -Z SFAC O F S SM BI UNIT 1 1 4 2 2 TEMP 23.000 L.S. 4 acta EADP F O EXYZ F O WGHT 0.057800 5.228600 FVAR 0.11770 MOLE 1 SM 4 0.250000 0.250000 0.094259 10.12500 0.01700 0.01700 = 0.03489 0.00000 0.00000 0.00000 BI 5 0.250000 0.250000 0.626156 10.12500 0.02030 0.02030 = 0.02800 0.00000 0.00000 0.00000 S1 3 0.250000 0.250000 0.379940 10.12500 0.02136 0.02136 = 0.03498 0.00000 0.00000 0.00000 S2 3 0.250000 0.250000 0.812083 10.12500 0.01237 0.01237 = 0.02051 0.00000 0.00000 0.00000 F 2 0.750000 0.250000 0.000000 10.06250 0.00534 0.00534 = 0.03378 0.00000 0.00000 0.00000 O 1 0.750000 0.250000 0.000000 10.06250 0.00534 0.00534 = 0.03378 0.00000 0.00000 0.00000 HKLF 4 REM sg2ax in P4/nmm REM R1 = 0.0530 for 181 Fo > 4sig(Fo) and 0.0662 for all 213 data REM 15 parameters refined using 0 restraints END WGHT 0.0568 5.4967 REM Highest difference peak 3.940, deepest hole -2.939, 1-sigma level 0.506 Q1 1 0.2500 0.2500 0.7437 10.12500 0.05 3.94 Q2 1 0.2500 0.2500 0.5633 10.12500 0.05 2.55 Q3 1 0.2500 0.2500 0.0346 10.12500 0.05 2.43 Q4 1 0.2500 0.1097 0.7006 10.50000 0.05 1.47 Q5 1 0.4607 0.2500 0.1602 10.50000 0.05 1.41 Q6 1 0.7500 0.2500 -0.0651 10.25000 0.05 1.28 Q7 1 0.4326 0.2500 0.4027 10.50000 0.05 1.24 Q8 1 0.4021 0.0979 0.1729 10.50000 0.05 1.13 Q9 1 0.2500 -0.2500 0.3877 10.25000 0.05 1.06 Q10 1 0.4511 0.2500 0.5007 10.50000 0.05 1.06 Q11 1 0.6337 0.2500 0.0716 10.50000 0.05 1.05 Q12 1 0.2500 0.1129 0.8079 10.50000 0.05 1.03 Q13 1 0.4631 0.2500 0.2336 10.50000 0.05 1.02 Q14 1 0.2500 -0.1565 0.6242 10.50000 0.05 0.97 Q15 1 0.2500 0.2500 0.4444 10.12500 0.05 0.93 Q16 1 0.5000 0.0000 0.5000 10.25000 0.05 0.87 Q17 1 0.6433 0.1433 0.0000 10.50000 0.05 0.83 Q18 1 0.6171 0.2500 0.5410 10.50000 0.05 0.83 Q19 1 0.4051 0.0949 0.4627 10.50000 0.05 0.80 Q20 1 0.4452 0.2500 -0.0676 10.50000 0.05 0.79 ; _shelx_res_checksum 51085 _shelx_hkl_file ; -1 0 0 -2.37 1.42 0 -1 0 0.45 1.48 0 1 0 -2.97 1.15 1 1 0 1000.00 9.51 -1 -1 0 990.28 9.66 -1 -1 0 996.59 10.38 2 1 0 1.20 1.47 -2 -1 0 -4.24 1.43 0 2 0 897.24 10.68 -2 0 0 909.14 12.21 0 -2 0 893.98 10.81 1 2 0 2.36 1.47 -1 -2 0 0.12 1.65 -2 -2 0 532.31 10.10 -3 -2 0 2.47 2.42 -3 -1 0 376.26 10.20 0 3 0 -1.00 2.04 -3 0 0 -1.94 2.00 0 -3 0 1.28 2.25 1 3 0 348.36 8.77 -1 -3 0 359.54 8.97 -2 -3 0 2.38 2.52 -3 -3 0 167.14 7.55 -3 -3 0 178.90 7.88 -4 -2 0 189.19 8.94 -1 4 0 1.28 2.73 -4 -1 0 0.23 2.51 0 4 0 273.51 9.18 -4 0 0 261.79 9.55 0 -4 0 269.09 8.63 -1 -4 0 5.33 2.67 -2 -4 0 152.03 7.18 -3 -4 0 2.80 3.16 -5 -1 0 103.27 7.66 0 -5 0 4.51 2.85 0 5 0 -0.49 3.44 -1 -5 0 109.01 6.77 0 0 -1 0.67 0.42 -1 0 -1 37.57 2.77 0 1 -1 38.88 2.09 0 -1 -1 37.75 2.46 -1 0 1 35.35 2.95 0 -1 1 39.75 2.70 0 1 1 38.52 2.49 -1 0 1 36.15 2.67 1 1 -1 16.69 2.02 -1 -1 -1 19.53 2.27 -1 -1 1 15.03 2.10 -1 -1 1 18.55 2.31 2 1 -1 23.28 2.63 -2 -1 -1 19.29 3.00 -2 -1 1 25.74 2.81 -1 2 1 24.38 3.13 -2 -1 1 21.43 3.18 0 2 -1 0.18 1.52 -2 0 -1 -2.48 1.81 -2 0 1 4.27 1.57 0 -2 1 3.32 1.87 -2 0 1 2.48 1.79 -1 -2 -1 23.03 2.96 1 2 -1 22.87 2.62 1 2 1 21.28 2.70 -1 -2 1 20.79 2.93 -2 -2 1 -1.15 2.37 -3 -2 -1 5.40 2.86 -3 -2 -1 7.53 2.75 -3 -2 1 16.52 3.39 -3 -1 -1 35.51 4.18 -3 -1 1 7.16 2.86 -3 -1 1 5.85 2.42 -3 0 -1 12.16 3.08 0 3 -1 19.00 3.30 0 -3 -1 15.63 3.09 0 3 1 14.74 3.06 -3 0 1 15.67 3.38 0 -3 1 20.31 3.36 -1 -3 -1 29.66 3.68 1 3 1 34.05 3.72 -2 -3 -1 7.48 2.82 -2 -3 1 13.52 3.15 -3 -3 -1 23.08 3.75 -3 -3 1 1.13 2.83 -4 -3 1 6.75 3.31 -4 -2 1 4.58 3.27 -4 -1 -1 8.03 2.87 -1 4 1 5.65 3.06 -4 -1 1 8.06 3.10 0 -4 -1 24.22 3.63 0 4 -1 1.59 2.58 0 -4 1 0.41 2.76 -4 0 1 8.39 3.20 0 4 1 22.21 4.20 1 4 -1 5.19 2.66 -1 -4 -1 6.77 2.73 -1 -4 1 6.63 2.86 -2 -4 -1 16.36 3.39 -2 -4 1 4.07 2.62 -3 -4 -1 7.01 3.08 -3 -4 1 1.76 3.29 -5 -1 1 5.21 3.20 -1 5 1 13.68 3.94 0 5 -1 3.35 3.96 0 -5 -1 3.46 2.75 0 5 1 3.79 3.63 0 -5 1 8.72 3.00 -5 0 1 4.67 3.24 -1 -5 -1 10.97 3.35 -1 -5 1 0.30 2.63 0 0 -2 16.29 1.75 0 -1 -2 541.28 6.30 -1 0 2 528.28 7.61 -1 0 2 529.18 7.87 0 -1 2 523.18 6.99 0 1 2 525.92 7.20 -1 -1 -2 -0.98 1.27 1 1 -2 1.17 1.23 -1 -1 2 0.43 1.44 -1 -1 2 -1.49 1.46 -1 -1 2 -2.03 1.48 -1 1 2 -1.15 2.35 1 1 2 -1.05 1.00 2 1 -2 300.67 6.75 -2 -1 2 304.11 7.92 -2 -1 2 300.18 6.65 -1 2 2 297.07 7.63 0 -2 -2 11.68 2.20 0 2 -2 12.94 2.18 0 2 2 8.73 2.29 0 -2 2 9.63 2.44 -2 0 2 14.35 2.65 -2 0 2 14.85 2.40 -1 -2 -2 311.08 7.07 1 2 -2 311.70 6.88 -1 -2 2 309.44 7.52 1 2 2 312.73 6.93 -2 -2 -2 10.83 2.87 2 2 -2 4.99 2.25 -2 -2 2 4.54 2.82 -3 -2 -2 159.05 6.72 -3 -2 2 150.08 7.45 -3 -1 2 3.58 2.72 1 -3 2 2.98 2.50 -3 -1 2 0.48 2.08 -1 3 2 3.14 2.73 0 3 -2 219.29 6.88 0 -3 -2 216.58 6.74 0 -3 2 217.66 7.48 -3 0 2 217.61 7.85 0 3 2 213.01 7.51 1 3 -2 0.69 2.12 -1 -3 -2 2.66 2.18 1 3 2 2.80 2.32 -1 -3 2 0.38 2.42 -2 -3 -2 140.52 6.37 -2 -3 2 147.37 6.56 -3 -3 -2 3.36 2.66 -3 -3 2 0.27 2.78 -4 -3 2 68.18 7.28 -4 -2 2 2.27 2.92 1 -4 -2 103.59 5.42 -4 -1 2 102.94 6.70 -4 -1 2 106.62 5.74 -1 4 2 107.71 6.50 0 -4 -2 8.00 2.63 0 4 -2 0.67 2.65 -4 0 2 8.92 3.24 0 4 2 5.40 3.20 0 -4 2 2.76 2.71 1 4 -2 91.36 5.92 -1 -4 -2 98.66 5.79 -1 -4 2 92.93 6.10 -2 -4 -2 10.67 3.00 -2 -4 2 1.77 2.73 -3 -4 -2 54.15 5.61 -3 -4 2 56.29 5.66 -1 5 2 3.70 3.35 -5 -1 2 0.84 3.04 0 -5 -2 61.23 5.28 0 5 -2 49.60 6.19 -5 0 2 72.30 7.06 0 -5 2 62.08 5.97 -1 -5 -2 3.72 3.17 -1 -5 2 -1.58 2.55 0 0 -3 84.68 3.79 0 0 3 73.78 5.64 -1 0 -3 22.64 2.98 0 -1 -3 19.15 1.90 0 1 3 19.31 2.42 0 -1 3 24.68 2.55 -1 0 3 22.80 2.77 -1 0 3 19.99 2.84 1 1 -3 36.76 2.71 -1 -1 -3 37.94 2.74 -1 -1 3 40.09 2.76 -1 -1 3 35.31 3.22 -1 -1 3 43.87 2.88 -1 1 3 37.58 4.52 -2 -1 -3 13.21 2.50 2 1 -3 6.86 2.01 -2 -1 3 9.55 2.55 -1 2 3 11.42 2.93 -2 -1 3 10.74 2.36 0 -2 -3 61.46 3.51 0 2 -3 63.76 3.29 -2 0 3 59.64 3.98 -2 0 3 67.21 4.46 0 2 3 67.93 4.12 0 -2 3 58.17 3.85 1 2 -3 8.81 2.19 -1 -2 -3 13.43 2.49 -2 1 3 12.95 3.36 -1 -2 3 11.28 2.71 1 2 3 10.94 2.28 2 2 -3 38.85 4.04 -2 -2 -3 37.77 4.13 -2 2 3 29.97 5.64 -2 -2 3 47.53 4.39 -3 -2 -3 7.18 2.99 -3 -2 3 5.69 3.08 -2 3 3 6.55 4.19 -3 -1 3 13.25 3.13 -3 -1 3 22.05 4.06 -1 3 3 24.71 4.16 0 3 -3 10.90 2.73 0 -3 -3 6.56 2.59 0 3 3 7.50 2.85 -3 0 3 10.92 2.78 -3 0 3 7.25 2.99 0 -3 3 10.35 3.14 -1 -3 -3 19.94 3.41 1 3 -3 19.25 3.08 -1 -3 3 10.71 3.22 -3 1 3 24.52 3.85 -2 -3 -3 6.88 2.60 -2 -3 3 7.09 3.01 -3 -3 -3 5.96 3.08 -3 -3 3 9.34 3.33 -4 -3 -3 5.38 3.38 -4 -3 3 8.03 3.81 -4 -2 3 14.68 3.94 -4 -1 3 7.34 2.72 -1 4 3 8.30 3.21 -4 -1 3 1.63 2.77 0 -4 -3 19.40 3.40 0 4 -3 17.44 3.66 0 4 3 18.43 3.79 -4 0 3 10.94 2.87 0 -4 3 19.45 3.86 -4 0 3 16.21 3.78 1 4 -3 5.47 2.65 -1 -4 -3 4.86 2.65 -1 -4 3 3.81 2.94 -2 -4 -3 14.32 3.35 -2 -4 3 11.41 3.29 -3 -4 -3 6.30 3.16 -3 -4 3 5.11 3.06 -1 5 3 3.13 3.62 -5 -1 3 5.25 3.51 0 -5 -3 1.89 2.64 0 5 -3 1.24 3.07 0 -5 3 0.87 3.30 -5 0 3 3.56 3.44 -1 -5 -3 2.36 2.72 -1 -5 3 4.34 3.06 0 0 -4 513.57 8.41 0 0 4 529.25 11.81 -1 0 -4 90.72 4.82 0 -1 -4 95.21 3.23 0 1 4 93.16 4.04 0 -1 4 87.71 3.86 -1 0 4 94.64 4.71 -1 0 4 88.89 4.66 1 1 -4 581.15 8.47 -1 -1 -4 576.53 8.21 -1 -1 4 581.28 9.59 -1 -1 4 573.67 8.37 -1 1 4 545.32 12.33 1 -1 4 571.13 9.52 -1 -1 4 583.07 8.19 -2 -1 -4 50.84 3.85 2 1 -4 57.46 3.92 -1 2 4 62.15 5.62 -2 -1 4 56.13 4.67 1 -2 4 55.19 3.66 -2 -1 4 56.77 3.85 0 2 -4 390.34 7.10 0 -2 -4 387.24 7.17 0 -2 4 380.30 8.05 -2 0 4 394.62 8.72 -2 0 4 389.23 9.17 0 2 4 388.43 8.34 1 2 -4 52.22 3.79 -1 -2 -4 54.17 3.71 1 2 4 57.13 3.71 -2 1 4 56.13 5.79 -1 -2 4 53.39 4.19 -2 -2 -4 236.34 7.13 2 2 -4 234.82 7.19 -2 -2 4 237.71 7.32 -2 2 4 214.19 10.36 -2 -2 4 237.45 7.72 -2 -2 4 223.50 7.76 -3 -2 -4 30.63 4.06 -3 -2 4 32.33 4.61 -2 3 4 29.29 6.05 -1 3 4 231.16 8.54 -3 -1 4 225.89 8.51 1 -3 4 233.02 7.25 -3 -1 4 226.48 7.20 0 3 -4 41.51 4.07 0 -3 -4 43.69 4.06 0 -3 4 48.49 4.96 0 3 4 44.88 4.77 -3 0 4 43.89 4.93 -3 0 4 45.64 4.54 1 3 -4 229.38 7.03 -1 -3 -4 228.96 7.19 -1 -3 4 228.47 8.08 -3 1 4 226.55 8.07 -2 -3 -4 28.59 3.76 -2 -3 4 33.08 4.33 -3 -3 -4 118.48 6.33 -4 -3 -4 8.78 3.59 -4 -3 4 12.59 4.17 -4 -2 4 98.77 7.20 -2 4 4 99.32 9.16 -4 -1 4 28.01 3.82 1 -4 4 21.73 4.12 -4 -1 4 23.56 4.43 -1 4 4 22.01 4.53 0 -4 -4 122.45 5.83 0 4 -4 133.58 6.59 -4 0 4 128.36 7.35 0 -4 4 113.07 6.81 -4 0 4 122.22 5.84 1 4 -4 24.93 3.74 -1 -4 -4 21.67 3.45 -1 -4 4 14.91 3.63 -2 -4 -4 84.94 5.63 -2 -4 4 78.23 5.77 -3 -4 -4 9.83 3.27 -3 -4 4 11.77 3.77 1 -5 4 66.16 5.84 -1 5 4 59.48 6.87 -5 -1 4 68.07 6.23 0 -5 -4 11.77 3.05 0 5 -4 7.40 3.55 0 -5 4 7.79 3.75 -5 0 4 13.68 4.44 -1 -5 -4 73.59 5.59 1 5 -4 59.07 5.91 -1 -5 4 73.20 6.94 0 0 -5 31.57 3.39 0 0 5 25.30 4.79 -1 0 -5 129.71 5.81 0 -1 -5 127.14 4.01 -1 0 5 123.54 5.70 0 -1 5 125.50 4.93 -1 0 5 119.12 5.56 0 1 5 132.14 4.96 -1 -1 -5 6.66 1.91 1 1 -5 2.94 1.80 -1 1 5 8.55 3.43 -1 -1 5 2.38 2.23 -1 -1 5 3.15 1.87 -1 -1 5 5.98 2.05 1 -1 5 5.27 2.37 2 1 -5 78.52 4.70 -2 -1 -5 82.04 4.58 -2 -1 5 82.62 4.68 -1 2 5 80.73 6.08 1 -2 5 79.98 4.50 -2 -1 5 77.05 5.34 0 -2 -5 14.58 2.31 -2 0 5 16.82 3.27 -2 0 5 18.76 3.27 0 2 5 16.81 2.83 0 -2 5 16.54 2.92 -1 -2 -5 82.48 4.32 1 2 -5 84.19 4.41 -2 1 5 75.41 6.32 -1 -2 5 76.68 4.65 -2 -2 -5 7.70 2.58 2 2 -5 9.11 2.77 -2 -2 5 12.62 3.39 -2 2 5 9.74 4.77 -3 -2 -5 38.26 4.53 -2 3 5 51.82 7.27 -3 -2 5 39.19 5.01 1 -3 5 6.21 2.69 -3 -1 5 4.94 2.66 -1 3 5 1.58 2.88 -3 -1 5 2.99 2.66 0 -3 -5 58.39 4.21 -3 0 5 55.78 5.55 -3 0 5 58.66 5.06 0 -3 5 64.18 5.41 0 3 5 61.04 5.05 -1 -3 -5 1.39 2.16 1 3 -5 3.24 2.32 -3 1 5 7.40 3.53 -1 -3 5 4.27 2.84 -2 -3 -5 38.06 4.11 -2 -3 5 41.97 4.85 -3 2 5 38.98 6.01 -3 -3 -5 1.41 2.51 -3 -3 5 -0.44 2.97 -3 3 5 4.70 4.62 -4 -3 -5 12.00 3.88 -4 -3 5 26.69 4.73 -3 4 5 15.64 5.95 -2 4 5 -0.66 4.27 -4 -2 5 1.91 3.14 -4 -1 5 27.28 4.65 -4 -1 5 28.37 4.20 -1 4 5 27.31 4.68 1 -4 5 32.55 4.48 0 -4 -5 4.94 2.34 0 4 -5 3.74 2.91 -4 0 5 4.09 2.64 -4 0 5 5.88 3.24 0 -4 5 0.73 3.00 1 4 -5 32.98 4.16 -1 -4 -5 26.50 3.83 -1 -4 5 26.93 4.34 -4 1 5 22.95 3.82 -2 -4 -5 2.77 2.44 -2 -4 5 -0.77 3.05 -4 2 5 -0.71 3.13 -3 -4 -5 14.92 3.67 -3 -4 5 8.60 3.62 -5 -1 5 5.22 2.93 1 -5 5 0.32 3.09 0 5 -5 12.49 3.65 0 -5 -5 16.15 3.08 -5 0 5 19.17 4.64 0 -5 5 12.96 3.78 -5 0 5 15.77 3.48 1 5 -5 -0.76 2.90 -1 -5 -5 0.98 2.58 -5 1 5 4.94 3.71 0 0 -6 31.88 3.57 0 0 6 37.71 5.36 -1 0 -6 250.26 8.02 0 -1 -6 252.99 5.93 0 -1 6 262.25 7.25 0 -1 6 240.40 8.78 -1 0 6 261.10 8.14 0 1 6 250.04 7.39 -1 0 6 258.51 8.41 -1 -1 -6 53.28 3.52 1 1 -6 60.79 3.99 -1 1 6 56.22 6.15 -1 -1 6 52.70 3.73 1 -1 6 54.91 5.27 -1 -1 6 51.89 3.81 -1 -1 6 56.66 4.84 -2 -1 -6 159.35 6.00 2 1 -6 163.31 6.41 -1 2 6 166.34 8.07 -2 -1 6 168.21 6.35 1 -2 6 160.41 6.35 -2 -1 6 160.38 7.13 -2 0 -6 26.46 4.43 -2 0 6 23.55 3.82 0 2 6 30.05 3.63 0 -2 6 27.38 3.60 -2 0 6 37.82 4.75 1 2 -6 161.56 5.77 -1 -2 -6 160.79 5.60 -2 1 6 161.36 6.88 -1 -2 6 163.81 6.16 -2 1 6 152.88 8.31 2 2 -6 13.32 3.07 -2 -2 -6 18.77 3.20 -2 -2 6 18.96 3.90 -2 2 6 24.89 5.75 -2 -2 6 24.04 3.78 -3 -2 -6 77.19 5.50 -3 -2 6 82.17 6.08 -2 3 6 81.71 8.88 -3 -1 -6 22.96 4.01 1 -3 6 27.93 3.96 -3 -1 6 22.29 3.76 -3 -1 6 27.80 4.30 -1 3 6 24.27 4.63 0 -3 -6 115.30 5.06 -3 0 6 114.94 6.43 -3 0 6 106.97 6.68 0 -3 6 107.68 5.94 1 3 -6 23.88 3.56 -1 -3 -6 24.69 3.43 -3 1 6 23.44 4.74 -1 -3 6 24.14 3.96 -2 -3 -6 79.58 5.12 -3 2 6 93.47 8.40 -2 -3 6 86.19 6.57 -3 -3 -6 16.07 3.58 -3 3 6 8.95 5.27 -3 -3 6 11.49 3.78 -4 -3 -6 36.70 5.32 -4 -3 6 39.33 5.76 -4 -2 6 11.73 3.95 -2 4 6 7.23 4.87 1 -4 6 56.21 5.45 -4 -1 6 59.78 6.28 -4 -1 6 62.28 5.32 0 -4 -6 9.66 2.55 -4 0 6 8.54 3.32 0 -4 6 5.66 3.35 -4 0 6 13.63 3.93 1 4 -6 52.88 5.06 -1 -4 -6 50.37 4.40 -1 -4 6 65.00 6.19 -4 1 6 54.37 5.80 -2 -4 -6 5.15 2.56 -2 -4 6 9.99 3.71 -4 2 6 6.08 3.76 -3 -4 6 26.54 4.44 1 -5 6 5.73 3.39 0 -5 -6 32.78 4.09 -5 0 6 30.75 5.87 0 0 -7 207.50 6.89 0 0 7 210.80 9.92 -1 0 -7 4.61 2.94 0 -1 -7 9.00 2.27 0 -1 7 9.61 3.02 -1 0 7 9.53 3.20 0 1 7 11.64 2.95 -1 0 7 7.52 3.46 0 -1 7 8.33 3.90 0 1 7 8.22 4.25 1 1 -7 216.01 7.01 -1 -1 -7 214.99 6.45 -1 1 7 206.86 9.16 -1 1 7 218.17 8.58 -1 -1 7 221.07 8.03 1 -1 7 190.47 8.11 -1 -1 7 215.09 6.59 -2 -1 -7 4.55 2.51 2 1 -7 1.65 2.49 1 -2 7 9.69 2.94 -2 -1 7 1.75 2.83 -1 2 7 1.89 3.43 0 -2 -7 141.97 5.23 -2 0 -7 146.43 7.38 -2 0 7 147.43 7.39 0 -2 7 148.12 6.32 -2 0 7 139.80 7.21 1 2 -7 7.85 2.43 -1 -2 -7 4.23 2.24 -2 1 -7 3.79 3.51 -2 1 7 10.73 4.40 -2 1 7 7.97 3.24 2 -1 7 2.74 3.29 -1 -2 7 4.74 2.71 -2 -2 -7 102.92 5.50 2 2 -7 96.24 5.66 -2 2 7 98.22 8.34 -2 -2 7 89.01 5.74 -2 -2 7 91.50 6.15 -3 -2 -7 1.49 2.58 -2 3 7 5.70 4.90 -3 -2 7 6.03 3.09 -3 -1 -7 103.27 6.15 -1 3 7 93.09 7.03 -3 -1 7 88.76 6.41 1 -3 7 102.66 5.82 0 -3 -7 5.04 2.14 -3 0 7 7.90 3.47 0 -3 7 7.28 2.89 -3 0 7 5.91 3.22 -1 -3 -7 104.30 5.17 1 3 -7 105.12 5.55 -3 1 7 99.94 7.45 -3 1 7 96.86 6.41 -1 -3 7 101.36 6.05 2 3 -7 1.09 2.61 -2 -3 -7 1.02 2.09 -2 -3 7 0.72 3.17 -3 2 7 2.58 4.17 -3 -3 -7 58.71 5.72 -3 3 7 58.72 7.92 -4 -2 -7 43.81 5.45 -2 4 7 30.56 6.61 -4 -2 7 34.78 5.37 -4 -1 7 4.60 3.29 1 -4 7 6.92 3.18 0 -4 -7 53.97 4.32 -4 0 7 51.31 6.11 0 -4 7 58.15 5.78 -4 0 7 51.62 5.62 1 4 -7 0.72 2.31 -1 -4 -7 0.64 2.02 -1 -4 7 0.94 3.30 -4 1 7 -2.01 3.24 -2 -4 -7 42.16 4.64 -2 -4 7 41.78 5.36 -4 2 7 40.45 5.94 -3 -4 7 4.73 3.75 0 0 -8 155.22 6.38 0 0 8 150.91 9.21 0 -1 -8 40.13 4.12 -1 0 -8 43.18 4.84 -1 0 8 58.10 5.92 0 -1 8 53.38 5.25 0 -1 8 53.74 6.23 -1 0 8 49.93 6.12 0 1 8 41.74 6.58 1 1 -8 78.38 5.65 -1 -1 -8 88.29 5.02 -1 1 8 98.36 7.15 1 -1 8 77.00 6.69 -1 -1 8 83.34 5.22 -1 1 8 80.40 7.15 -1 -1 8 87.64 6.84 2 1 -8 27.00 4.18 -2 -1 -8 27.50 3.91 -1 2 8 32.58 5.86 1 -2 8 34.42 4.61 -2 -1 8 33.64 5.02 0 -2 -8 102.58 4.86 -2 0 -8 94.18 6.77 -2 0 8 101.71 6.77 -2 0 8 101.60 7.08 0 -2 8 97.65 6.02 -1 -2 -8 31.28 3.60 1 2 -8 34.81 4.03 -2 1 -8 30.43 5.19 2 -1 8 22.37 5.09 -2 1 8 29.88 4.59 -2 1 8 29.71 5.87 -1 -2 8 30.02 4.11 2 2 -8 67.11 5.40 -2 -2 -8 65.14 4.75 -2 -2 8 64.84 5.24 -2 -2 8 75.91 5.98 2 -2 8 71.95 6.15 -2 2 8 74.10 7.75 -3 -2 -8 19.34 3.79 -2 3 8 21.31 5.71 -3 -2 8 18.06 4.06 -3 -1 -8 40.42 5.13 1 -3 8 45.70 4.99 -3 -1 8 47.12 5.55 0 -3 -8 28.19 3.45 0 -3 8 18.03 3.65 -3 0 8 15.53 3.87 -3 0 8 27.40 5.06 -1 -3 -8 42.52 4.14 1 3 -8 43.84 4.40 -3 1 8 51.17 5.57 -1 -3 8 41.69 4.76 -3 1 8 40.04 6.08 2 3 -8 15.63 3.57 -2 -3 -8 21.11 3.57 -2 -3 8 18.58 4.09 -3 2 8 17.22 5.19 -3 -3 -8 22.19 4.00 -3 3 8 22.79 6.20 -4 -2 -8 16.66 4.24 -4 -2 8 24.91 4.94 1 -4 8 14.12 3.71 -4 -1 8 9.01 3.58 0 -4 -8 28.64 3.56 0 -4 8 36.77 4.99 -4 0 8 28.48 4.71 1 4 -8 9.14 2.92 -1 -4 -8 14.65 2.98 -4 1 8 10.87 4.08 -1 -4 8 14.37 4.00 -4 1 8 9.85 3.69 -2 -4 -8 27.28 3.96 -4 2 8 16.83 5.25 -2 -4 8 16.13 4.35 0 0 -9 15.48 3.21 0 0 9 19.66 5.24 0 -1 -9 109.18 5.75 -1 0 -9 108.37 6.50 -1 0 9 109.65 8.48 0 -1 9 118.65 8.75 0 -1 9 106.14 6.94 0 1 9 115.45 9.10 -1 -1 -9 19.83 3.57 1 1 -9 19.59 4.28 -1 1 9 27.70 5.51 -1 -1 9 27.52 4.10 1 -1 9 17.25 4.74 -1 -1 9 15.08 4.82 -2 -1 -9 82.25 5.82 2 1 -9 80.33 6.20 -2 -1 9 72.45 6.67 1 -2 9 81.85 6.32 0 -2 -9 10.29 2.69 -2 0 -9 7.44 3.81 -2 0 9 10.82 4.00 0 -2 9 13.34 3.65 -1 -2 -9 76.92 4.89 1 2 -9 84.33 5.63 -2 1 -9 77.23 7.27 -1 -2 9 78.55 6.54 2 -1 9 80.98 7.36 -2 1 9 80.18 6.48 -1 -2 9 82.43 5.84 2 2 -9 0.23 2.67 -2 -2 -9 5.50 2.44 -2 -2 9 9.88 3.49 2 -2 9 6.59 3.72 -3 -2 -9 37.96 4.74 2 -3 9 43.11 4.92 -3 -2 9 55.04 6.15 -3 -1 -9 8.48 3.81 1 -3 9 11.57 3.72 -3 -1 9 9.97 3.58 -3 0 -9 55.99 5.81 0 -3 -9 58.28 4.45 -3 0 9 65.86 6.22 0 -3 9 52.59 5.43 1 3 -9 4.11 2.93 -1 -3 -9 9.49 2.70 -3 1 9 12.53 3.62 -1 -3 9 9.36 3.27 -2 -3 -9 38.94 4.43 2 3 -9 47.92 5.37 -2 -3 9 40.29 5.09 -3 2 9 57.15 7.39 -3 -3 -9 4.99 3.07 -4 -2 -9 4.59 3.90 2 -4 9 2.08 3.50 -4 -2 9 0.02 3.43 -4 -1 -9 20.08 4.79 1 -4 9 24.56 4.52 -4 -1 9 36.04 5.39 0 -4 -9 0.49 2.22 -4 0 9 7.10 3.37 0 -4 9 3.53 3.24 -1 -4 -9 29.04 3.91 1 4 -9 32.26 4.20 -1 -4 9 26.34 4.57 -4 1 9 35.90 5.36 -2 -4 -9 4.02 2.75 -2 -4 9 5.98 3.93 -4 2 9 -1.81 4.50 0 0 -10 60.01 5.22 0 0 10 56.36 7.25 -1 0 -10 48.61 5.23 0 -1 -10 50.40 4.94 -1 0 10 42.27 6.85 0 -1 10 58.36 7.22 0 1 10 43.80 6.72 0 -1 10 44.48 5.87 -1 -1 -10 34.18 4.41 1 1 -10 20.77 4.50 -1 1 10 33.32 6.04 -1 -1 10 35.69 4.66 -1 -1 10 33.75 5.98 1 -1 10 44.72 6.73 1 -1 10 29.64 5.51 -2 -1 -10 28.91 4.21 2 1 -10 26.77 4.73 -2 -1 10 23.06 4.69 1 -2 10 27.54 4.77 0 -2 -10 33.94 3.87 -2 0 -10 36.00 4.88 -2 0 10 38.46 5.84 0 -2 10 30.21 4.80 -1 -2 -10 33.58 3.89 1 2 -10 36.84 4.49 -2 1 -10 28.44 5.28 2 -1 10 35.26 5.48 -1 -2 10 31.90 4.63 -1 -2 10 34.93 5.16 -2 1 10 32.82 5.20 2 2 -10 21.93 4.47 -2 -2 -10 29.30 3.98 -2 -2 10 25.42 4.70 2 -2 10 33.46 5.48 -3 -2 -10 9.91 3.36 2 -3 10 13.81 4.01 -3 -2 10 19.11 4.57 -3 -1 -10 14.05 4.22 1 -3 10 17.54 4.27 -3 -1 10 18.54 4.45 -3 0 -10 21.49 4.42 0 -3 -10 27.64 3.54 -3 0 10 21.10 4.66 0 -3 10 22.17 4.17 1 3 -10 16.04 3.71 -1 -3 -10 16.86 3.23 -3 1 -10 10.17 4.26 -1 -3 10 15.77 3.81 -3 1 10 20.19 4.29 3 -1 10 17.19 4.23 -2 -3 -10 17.55 3.22 2 3 -10 15.96 4.08 -2 -3 10 5.63 3.56 -3 -3 -10 5.40 2.70 -4 -2 -10 13.30 4.42 2 -4 10 7.06 3.62 -4 -1 -10 9.35 4.29 -4 -1 10 11.51 3.81 1 -4 10 14.97 4.24 0 -4 -10 15.10 3.09 -4 0 10 13.10 4.02 0 -4 10 10.89 3.79 -1 -4 -10 10.25 2.97 1 4 -10 8.32 3.04 -4 1 10 12.06 4.11 -1 -4 10 10.50 4.10 0 0 -11 233.07 8.50 0 0 11 230.69 11.54 0 -1 -11 12.91 3.41 -1 0 -11 14.25 3.83 0 -1 11 8.30 4.25 -1 0 11 15.30 5.52 0 1 11 19.68 5.61 0 -1 11 16.87 5.49 -1 -1 -11 138.00 6.97 1 1 -11 133.62 8.07 -1 1 11 131.95 9.48 -1 -1 11 143.62 7.56 1 -1 11 138.23 9.80 -1 -1 11 132.34 9.47 1 -1 11 162.70 9.00 2 1 -11 3.60 3.60 -2 -1 -11 5.88 3.02 -2 -1 11 10.42 4.16 1 -2 11 10.25 4.09 0 -2 -11 136.21 6.56 -2 0 -11 152.18 7.54 0 -2 11 139.40 7.92 -2 0 11 142.95 8.86 -1 -2 -11 6.50 2.70 1 2 -11 8.17 3.32 -2 1 -11 11.06 4.36 -1 -2 11 8.95 3.76 -1 -2 11 9.15 4.25 -2 1 11 6.89 3.99 2 -1 11 5.33 3.96 2 2 -11 105.48 7.59 -2 -2 -11 107.60 6.21 2 -2 11 88.62 7.89 -2 -2 11 107.78 6.65 -2 -2 11 119.21 7.79 -3 -2 -11 3.33 3.19 2 -3 11 5.21 3.78 -3 -2 11 6.33 3.92 -3 -1 -11 77.50 6.50 1 -3 11 80.82 6.76 -3 -1 11 73.14 6.98 0 -3 -11 8.58 2.72 -3 0 -11 9.92 3.70 0 -3 11 3.30 3.40 -3 0 11 6.89 3.77 1 3 -11 64.26 5.99 -3 1 -11 71.75 6.97 -1 -3 -11 86.41 5.35 -1 -3 11 74.64 6.35 3 -1 11 88.72 7.23 -3 1 11 69.96 6.76 -2 -3 -11 2.96 2.55 2 3 -11 6.33 3.59 -2 -3 11 2.51 3.69 -3 -3 11 52.94 6.11 -4 -1 -11 2.40 4.09 1 -4 11 -1.61 3.37 0 -4 11 44.21 5.71 -4 0 11 51.02 6.52 -1 -4 -11 3.60 2.54 0 0 -12 23.03 4.08 0 0 12 28.60 5.89 -1 0 -12 -1.19 2.39 0 -1 -12 1.41 2.49 0 -1 12 2.45 4.67 0 -1 12 1.83 3.68 0 1 12 -2.26 4.16 -1 0 12 5.42 4.80 1 0 12 7.43 4.48 -1 -1 -12 20.60 3.74 1 1 -12 15.98 4.39 1 -1 12 20.17 5.46 -1 -1 12 22.35 4.57 1 -1 12 23.47 5.09 -1 1 12 27.84 6.02 -1 -1 12 33.51 6.35 -2 -1 -12 4.50 3.06 2 1 -12 5.69 3.84 -2 -1 12 5.36 4.17 1 -2 12 1.65 3.62 0 -2 -12 14.85 3.40 -2 0 -12 20.29 4.02 -2 0 12 14.50 4.88 0 -2 12 18.59 4.55 0 2 12 22.90 5.56 -1 -2 -12 5.18 2.78 1 2 -12 2.88 3.19 -1 -2 12 7.05 4.42 -1 -2 12 -0.86 3.40 -2 1 12 -0.77 3.53 2 -1 12 3.91 4.05 2 2 -12 14.19 4.47 -2 -2 -12 9.95 3.26 -2 -2 12 10.89 3.88 -2 -2 12 9.03 4.27 2 -2 12 16.76 5.00 -3 -2 -12 -1.15 3.20 2 -3 12 5.45 4.35 -3 -2 12 2.71 3.94 -3 -1 -12 11.07 3.84 -3 -1 12 6.63 4.12 1 -3 12 14.11 4.51 -3 0 -12 -0.69 3.31 0 -3 12 2.24 3.64 -3 0 12 -0.96 3.46 1 3 -12 11.93 3.89 -1 -3 -12 9.60 3.01 3 -1 12 15.34 4.37 -3 1 12 14.85 4.25 -1 -3 12 16.37 4.31 -2 -3 -12 -2.39 2.41 2 3 -12 -2.51 3.32 3 -2 12 -0.44 4.10 -2 -3 12 -0.70 3.60 -4 -1 -12 5.18 4.18 0 0 -13 33.20 4.61 0 0 13 34.99 6.30 0 0 13 25.65 4.60 0 -1 -13 81.01 5.54 -1 0 -13 83.17 5.96 0 1 13 79.91 8.32 0 -1 13 75.73 8.26 -1 0 13 74.88 8.65 0 -1 13 73.81 7.42 1 0 13 66.66 7.69 1 1 -13 10.81 4.47 -1 -1 -13 13.25 3.49 1 1 13 17.88 4.83 -1 1 13 15.44 5.48 1 -1 13 14.37 4.52 1 -1 13 15.84 5.25 -1 -1 13 17.23 5.98 -1 -1 13 13.98 4.36 -2 -1 -13 42.89 5.08 -2 -1 13 45.30 6.91 1 -2 13 47.36 6.14 -2 0 -13 24.06 4.06 0 -2 -13 14.60 3.54 -2 0 13 18.71 5.33 0 -2 13 16.70 4.63 0 -2 13 26.25 5.97 1 2 -13 42.13 5.45 -1 -2 -13 53.78 5.34 -2 1 13 52.00 6.82 2 -1 13 50.31 6.45 1 2 13 37.12 6.27 -1 -2 13 51.97 6.12 -1 -2 13 38.45 6.45 -2 -2 -13 10.42 3.44 2 2 -13 4.76 4.02 -2 -2 13 20.48 5.12 2 -2 13 1.07 4.28 -2 -2 13 17.25 4.46 -3 -2 13 29.19 6.01 2 -3 13 23.36 5.46 -3 -1 -13 6.39 3.45 1 -3 13 3.50 4.23 -3 -1 13 10.67 4.61 -3 0 -13 33.32 5.02 0 -3 13 38.52 5.73 -3 0 13 42.23 6.49 -1 -3 -13 9.97 3.28 -1 -3 13 4.41 3.86 -3 1 13 6.58 3.97 3 -1 13 3.38 4.28 2 3 -13 23.81 4.94 -2 -3 13 29.54 5.24 3 -2 13 21.56 5.45 0 0 -14 2.68 2.99 0 0 14 8.96 3.61 0 0 14 7.17 4.33 -1 0 -14 4.81 2.76 0 -1 -14 5.03 2.84 -1 0 14 3.14 4.97 0 1 14 1.74 4.41 1 0 14 7.00 4.60 0 -1 14 5.58 4.86 0 -1 14 0.98 3.90 1 1 -14 8.04 4.10 -1 -1 -14 1.96 2.69 -1 -1 14 -1.63 5.02 -1 -1 14 7.38 4.11 -1 1 14 7.42 4.93 1 1 14 10.01 4.70 1 -1 14 6.41 4.09 1 -1 14 8.80 4.80 -2 -1 -14 1.44 2.78 1 -2 14 -2.78 3.66 -2 -1 14 1.77 4.46 0 -2 -14 5.13 2.93 -2 0 -14 2.20 2.81 0 -2 14 0.93 4.10 -2 0 14 -0.86 4.41 0 2 14 -0.67 4.17 -1 -2 -14 -0.50 2.78 2 -1 14 4.41 4.52 2 -1 14 1.27 3.67 -1 -2 14 -2.85 3.68 -1 -2 14 2.93 4.59 -2 1 14 -3.56 3.80 1 2 14 2.84 4.38 -2 -2 -14 4.60 3.33 2 2 -14 1.47 4.19 2 -2 14 6.28 4.46 -2 -2 14 8.90 4.78 -3 -1 -14 1.46 3.41 -3 -1 14 5.35 5.50 1 -3 14 -3.27 4.26 -3 0 -14 2.49 3.37 0 -3 14 -0.19 4.20 -3 0 14 -1.20 3.99 -1 -3 -14 2.45 3.04 3 -1 14 5.42 4.06 -3 1 14 0.89 3.80 -1 -3 14 -2.31 4.00 0 0 15 64.18 6.33 0 0 15 49.20 7.16 -1 0 -15 25.98 4.16 0 -1 -15 22.47 3.69 1 0 15 22.92 5.70 0 1 15 28.38 5.73 -1 0 15 27.58 6.37 0 -1 15 30.49 6.39 0 -1 15 26.89 5.22 -1 -1 -15 39.50 4.47 1 1 -15 54.50 6.52 1 -1 15 49.03 6.23 -1 -1 15 45.90 7.67 -1 -1 15 45.07 6.30 -1 1 15 34.99 6.61 1 -1 15 54.45 7.07 1 1 15 39.93 6.30 -2 -1 -15 17.49 3.71 1 -2 15 13.20 4.69 1 -2 15 21.13 5.68 -2 -1 15 18.33 5.94 -2 0 -15 29.82 4.28 0 -2 15 32.13 6.65 0 2 15 28.02 6.21 -2 0 15 23.91 6.10 0 -2 15 29.64 5.67 1 2 -15 14.90 4.47 -1 -2 -15 20.94 3.96 -2 1 15 11.95 4.94 -1 -2 15 11.08 4.93 2 -1 15 15.38 4.43 -1 -2 15 25.69 6.24 2 -1 15 17.20 5.43 1 2 15 18.41 5.53 2 2 -15 15.68 5.12 -2 -2 15 33.87 6.43 2 -2 15 22.28 5.74 0 0 16 17.25 5.14 0 0 16 12.55 4.20 0 -1 -16 0.73 2.51 -1 0 -16 1.61 2.84 0 -1 16 -4.77 4.47 0 -1 16 1.04 3.98 1 0 16 0.34 4.23 0 1 16 -0.80 4.24 -1 0 16 -0.03 4.12 -1 0 16 -2.49 4.42 1 0 16 6.37 3.32 1 1 -16 2.41 4.13 -1 -1 -16 6.50 3.16 1 -1 16 11.69 4.88 -1 -1 16 13.26 5.73 -1 1 16 13.48 5.70 1 -1 16 4.21 4.12 1 1 16 11.08 4.94 -1 -1 16 5.81 4.33 0 -2 -16 4.91 2.84 -2 0 -16 9.04 3.44 0 2 16 2.91 4.83 2 0 16 14.17 5.34 0 -2 16 9.15 5.60 -2 0 16 2.94 4.81 0 -2 16 1.80 4.38 -1 -2 -16 -0.26 3.10 -1 -2 16 1.16 5.10 1 2 16 0.04 4.41 -1 -2 16 -1.69 4.15 2 -1 16 -1.49 4.49 2 -1 16 7.46 4.31 -2 1 16 -3.06 4.22 0 0 17 16.33 5.26 0 0 17 15.42 4.19 -1 0 -17 35.69 4.95 0 -1 -17 28.09 4.19 0 -1 17 27.82 6.49 1 0 17 23.97 4.40 -1 0 17 27.01 6.45 0 1 17 28.09 6.08 0 -1 17 24.24 5.18 1 0 17 29.39 6.05 1 1 -17 10.30 4.30 -1 -1 -17 19.92 3.76 1 -1 17 20.53 5.77 -1 -1 17 30.99 7.10 1 1 17 12.25 5.20 -1 1 17 18.17 6.07 -1 -1 17 26.67 5.55 0 -2 17 13.99 5.85 0 0 18 5.82 3.81 0 -1 -18 4.07 3.14 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 5386 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Sm Sm 0.2500 0.2500 0.09426(17) 0.0230(6) Uani 1 8 d S T P Bi Bi 0.2500 0.2500 0.62616(12) 0.0229(5) Uani 1 8 d S T P S1 S 0.2500 0.2500 0.3799(8) 0.026(2) Uani 1 8 d S T P S2 S 0.2500 0.2500 0.8121(7) 0.0151(19) Uani 1 8 d S T P F F 0.7500 0.2500 0.0000 0.015(5) Uani 0.5 8 d S T P O O 0.7500 0.2500 0.0000 0.015(5) Uani 0.5 8 d S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm 0.0170(8) 0.0170(8) 0.0249(12) 0.000 0.000 0.000 Bi 0.0203(6) 0.0203(6) 0.0210(9) 0.000 0.000 0.000 S1 0.021(4) 0.021(4) 0.035(5) 0.000 0.000 0.000 S2 0.012(3) 0.012(3) 0.021(4) 0.000 0.000 0.000 F 0.005(1) 0.005(1) 0.034(9) 0.000 0.000 0.000 O 0.005(1) 0.005(1) 0.034(9) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O Sm O 73.30(5) 9_655 1_455 O Sm F 0.0 9_655 9_655 O Sm F 73.30(5) 1_455 9_655 O Sm F 73.30(5) 9_655 1_455 O Sm F 0.0 1_455 1_455 F Sm F 73.30(5) 9_655 1_455 O Sm O 115.17(10) 9_655 9_665 O Sm O 73.30(5) 1_455 9_665 F Sm O 115.17(10) 9_655 9_665 F Sm O 73.30(5) 1_455 9_665 O Sm F 73.30(5) 9_655 . O Sm F 115.17(10) 1_455 . F Sm F 73.30(5) 9_655 . F Sm F 115.17(10) 1_455 . O Sm F 73.30(5) 9_665 . O Sm F 115.17(10) 9_655 9_665 O Sm F 73.30(5) 1_455 9_665 F Sm F 115.17(10) 9_655 9_665 F Sm F 73.30(5) 1_455 9_665 O Sm F 0.0 9_665 9_665 F Sm F 73.30(5) . 9_665 O Sm S2 139.78(6) 9_655 9_666 O Sm S2 139.78(6) 1_455 9_666 F Sm S2 139.78(6) 9_655 9_666 F Sm S2 139.78(6) 1_455 9_666 O Sm S2 70.93(12) 9_665 9_666 F Sm S2 70.93(12) . 9_666 F Sm S2 70.93(12) 9_665 9_666 O Sm S2 70.93(12) 9_655 9_556 O Sm S2 70.93(12) 1_455 9_556 F Sm S2 70.93(12) 9_655 9_556 F Sm S2 70.93(12) 1_455 9_556 O Sm S2 139.78(6) 9_665 9_556 F Sm S2 139.78(6) . 9_556 F Sm S2 139.78(6) 9_665 9_556 S2 Sm S2 131.9(3) 9_666 9_556 O Sm S2 139.78(6) 9_655 9_566 O Sm S2 70.93(12) 1_455 9_566 F Sm S2 139.78(6) 9_655 9_566 F Sm S2 70.93(12) 1_455 9_566 O Sm S2 70.93(12) 9_665 9_566 F Sm S2 139.78(6) . 9_566 F Sm S2 70.93(12) 9_665 9_566 S2 Sm S2 80.44(12) 9_666 9_566 S2 Sm S2 80.44(12) 9_556 9_566 O Sm S2 70.93(12) 9_655 9_656 O Sm S2 139.78(6) 1_455 9_656 F Sm S2 70.93(12) 9_655 9_656 F Sm S2 139.78(6) 1_455 9_656 O Sm S2 139.78(6) 9_665 9_656 F Sm S2 70.93(12) . 9_656 F Sm S2 139.78(6) 9_665 9_656 S2 Sm S2 80.44(12) 9_666 9_656 S2 Sm S2 80.44(12) 9_556 9_656 S2 Sm S2 131.9(3) 9_566 9_656 S2 Bi S1 91.7(2) . 9_556 S2 Bi S1 91.7(2) . 9_666 S1 Bi S1 176.7(5) 9_556 9_666 S2 Bi S1 91.7(2) . 9_656 S1 Bi S1 89.952(15) 9_556 9_656 S1 Bi S1 89.952(15) 9_666 9_656 S2 Bi S1 91.7(2) . 9_566 S1 Bi S1 89.952(15) 9_556 9_566 S1 Bi S1 89.952(15) 9_666 9_566 S1 Bi S1 176.7(5) 9_656 9_566 Bi S1 Bi 176.7(5) 9_556 9_666 Bi S1 Bi 89.952(14) 9_556 9_656 Bi S1 Bi 89.952(14) 9_666 9_656 Bi S1 Bi 89.952(14) 9_556 9_566 Bi S1 Bi 89.952(14) 9_666 9_566 Bi S1 Bi 176.7(5) 9_656 9_566 Bi S2 Sm 114.04(16) . 9_666 Bi S2 Sm 114.04(16) . 9_556 Sm S2 Sm 131.9(3) 9_666 9_556 Bi S2 Sm 114.04(16) . 9_656 Sm S2 Sm 80.44(12) 9_666 9_656 Sm S2 Sm 80.44(12) 9_556 9_656 Bi S2 Sm 114.04(16) . 9_566 Sm S2 Sm 80.44(12) 9_666 9_566 Sm S2 Sm 80.44(12) 9_556 9_566 Sm S2 Sm 131.9(3) 9_656 9_566 Sm F Sm 106.70(5) . 9_655 Sm F Sm 115.17(10) . 1_655 Sm F Sm 106.70(5) 9_655 1_655 Sm F Sm 106.70(5) . 9_665 Sm F Sm 115.17(10) 9_655 9_665 Sm F Sm 106.70(5) 1_655 9_665 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sm O 2.3798(14) 9_655 Sm O 2.3798(14) 1_455 Sm F 2.3798(14) 9_655 Sm F 2.3798(14) 1_455 Sm O 2.3798(14) 9_665 Sm F 2.3798(14) . Sm F 2.3798(14) 9_665 Sm S2 3.111(4) 9_666 Sm S2 3.111(4) 9_556 Sm S2 3.111(4) 9_566 Sm S2 3.111(4) 9_656 Bi S2 2.516(9) . Bi S1 2.8424(11) 9_556 Bi S1 2.8424(11) 9_666 Bi S1 2.8424(11) 9_656 Bi S1 2.8424(11) 9_566 S1 Bi 2.8424(11) 9_556 S1 Bi 2.8424(11) 9_666 S1 Bi 2.8424(11) 9_656 S1 Bi 2.8424(11) 9_566 S2 Sm 3.111(4) 9_666 S2 Sm 3.111(4) 9_556 S2 Sm 3.111(4) 9_656 S2 Sm 3.111(4) 9_566 F Sm 2.3798(14) 9_655 F Sm 2.3798(14) 1_655 F Sm 2.3798(14) 9_665