#------------------------------------------------------------------------------ #$Date: 2021-07-25 01:20:33 +0300 (Sun, 25 Jul 2021) $ #$Revision: 267735 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518920.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_4518920 loop_ _publ_author_name 'Doma\'nski, Mateusz A.' 'Kraszewski, Karol' 'Paluch, Piotr' 'Gu\'nka, Piotr A.' _publ_section_title ; Arsenic(III)-oxide Intercalates with Potassium Chloride: Water-Induced Varieties and New Synthesis Methods ; _journal_name_full 'Crystal Growth & Design' _journal_paper_doi 10.1021/acs.cgd.1c00555 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'As2 O3, 1(K), 1(Cl), 1.5(O2)' _chemical_formula_sum 'As2 Cl K O6' _chemical_formula_weight 320.39 _space_group_crystal_system hexagonal _space_group_IT_number 183 _space_group_name_Hall 'P 6 -2' _space_group_name_H-M_alt 'P 6 m m' _atom_sites_solution_primary dual _audit_creation_date 2021-01-14 _audit_creation_method ; Olex2 1.3-dev (compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 5.2774(2) _cell_length_b 5.2774(2) _cell_length_c 8.3169(6) _cell_measurement_reflns_used 2124 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.1690 _cell_measurement_theta_min 4.4240 _cell_volume 200.601(18) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3-dev (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-dev (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3347 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -44.00 59.00 1.00 24.00 -- -19.50 19.00 90.00 103 2 \w -49.00 54.00 1.00 24.00 -- -19.50 57.00 120.00 103 3 \w -109.00 -34.00 1.00 24.00 -- -19.50-179.00 150.00 75 4 \w -10.00 94.00 1.00 24.00 -- 19.97 57.00 30.00 104 5 \w -59.00 54.00 1.00 24.00 -- 19.97 -77.00 -30.00 113 6 \w 56.00 110.00 1.00 24.00 -- 19.97 179.00 -90.00 54 7 \w -20.00 26.00 1.00 24.00 -- 19.97 97.00 156.00 46 8 \w -81.00 -42.00 1.00 24.00 -- -19.50 131.00 131.00 39 9 \w -46.00 56.00 1.00 24.00 -- -19.50 38.00-120.00 102 10 \w 22.00 81.00 1.00 24.00 -- 19.97-131.00 60.00 59 11 \w -4.00 62.00 1.00 24.00 -- 19.97 -99.00 90.00 66 12 \w -10.00 94.00 1.00 24.00 -- 19.97 57.00 -90.00 104 13 \w -10.00 94.00 1.00 24.00 -- 19.97 57.00 150.00 104 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0303343000 _diffrn_orient_matrix_UB_12 -0.0523720000 _diffrn_orient_matrix_UB_13 -0.0802695000 _diffrn_orient_matrix_UB_21 0.1433974000 _diffrn_orient_matrix_UB_22 0.0216187000 _diffrn_orient_matrix_UB_23 -0.0070400000 _diffrn_orient_matrix_UB_31 -0.0509445000 _diffrn_orient_matrix_UB_32 -0.1445371000 _diffrn_orient_matrix_UB_33 0.0279446000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0672 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5769 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.374 _diffrn_reflns_theta_min 4.459 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 9.154 _exptl_absorpt_correction_T_max 0.948 _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.652 _exptl_crystal_description plate _exptl_crystal_F_000 150 _exptl_crystal_size_max 0.096 _exptl_crystal_size_mid 0.055 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.269 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.150 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.47(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 21 _refine_ls_number_reflns 285 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0279 _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^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.0686 _reflns_Friedel_coverage 0.887 _reflns_Friedel_fraction_full 0.989 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 278 _reflns_number_total 285 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cg1c00555_si_002.cif _cod_data_source_block pg52intercalateX_KCl _cod_original_cell_volume 200.60(2) _cod_database_code 4518920 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'K As2 O3 Cl H4 O2' _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. ; _reflns_odcompleteness_completeness 99.35 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 29.51 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.53(6) 0.47(6) 2. Others Fixed Sof: O4(0.25) ; _shelx_res_file ; TITL pg52_b.res in P6mm pg52.res created by SHELXL-2018/3 at 11:45:18 on 14-Jan-2021 REM Old TITL pg52 in P6mm REM SHELXT solution in P6mm: R1 0.159, Rweak 0.075, Alpha 0.011 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.466 ( 0.012 ) from 100 Parsons' quotients REM Formula found by SHELXT: O6 As CELL 0.71073 5.2774 5.2774 8.3169 90 90 120 ZERR 1 0.0002 0.0002 0.0006 0 0 0 LATT -1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM -X,-Y,+Z SYMM +Y,-X+Y,+Z SYMM -Y+X,+X,+Z SYMM -Y,-X,+Z SYMM +Y-X,+Y,+Z SYMM +X,+X-Y,+Z SYMM +Y,+X,+Z SYMM -Y+X,-Y,+Z SYMM -X,-X+Y,+Z SFAC As Cl K O UNIT 2 1 1 6 L.S. 50 PLAN 5 CONF CONN 0 $K LIST 6 MORE -1 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -2 59 REM REM REM WGHT 0.053400 BASF 0.47248 FVAR 1.38089 AS1 1 0.666667 0.333333 0.276100 10.16667 0.00755 0.00755 = 0.02630 0.00000 0.00000 0.00378 K1 3 0.000000 0.000000 -0.001847 10.08333 0.03034 0.03034 = 0.03478 0.00000 0.00000 0.01517 CL1 2 1.000000 0.000000 0.419741 10.08333 0.02291 0.02291 = 0.03749 0.00000 0.00000 0.01146 O1 4 0.500000 0.500000 0.158028 10.25000 0.00981 0.00981 = 0.02796 0.00000 0.00000 0.00738 O4 4 0.369330 0.369330 -0.256239 10.25000 0.20503 0.20503 = 0.11024 -0.02863 -0.02863 0.06414 HKLF 4 REM pg52_b.res in P6mm REM wR2 = 0.0686, GooF = S = 1.064, Restrained GooF = 1.062 for all data REM R1 = 0.0279 for 278 Fo > 4sig(Fo) and 0.0289 for all 285 data REM 21 parameters refined using 0 restraints END WGHT 0.0534 0.0000 REM Highest difference peak 1.269, deepest hole -0.458, 1-sigma level 0.150 Q1 1 0.6667 0.3333 0.1783 10.16667 0.05 1.27 Q2 1 0.6667 0.3333 0.3797 10.16667 0.05 1.18 Q3 1 1.0000 0.0000 0.2795 10.08333 0.05 1.12 Q4 1 1.0000 0.0000 0.5180 10.08333 0.05 1.08 Q5 1 0.0000 0.0000 0.0838 10.08333 0.05 0.76 ; _shelx_res_checksum 39612 _shelx_hkl_file ; 0 0 -12 166.65 82.48 0 0 -11 367.99 85.28 0 0 -11 323.47 87.85 0 0 -10 372.67 80.94 0 0 -10 266.71 69.78 0 0 -9 547.61 82.21 0 0 -8 1858.95 90.63 0 0 -8 1806.34 127.06 0 0 -8 1645.00 122.90 0 0 -7 3271.72 137.03 0 0 -7 2947.42 168.54 0 0 -7 3133.04 170.02 0 0 -6 1942.83 120.29 0 0 -6 2212.00 96.66 0 0 -6 1883.40 119.19 0 0 -5 562.87 57.97 0 0 -5 602.35 40.66 0 0 -5 560.53 58.18 0 0 -5 672.90 53.32 0 0 -4 3411.68 155.72 0 0 -4 3467.87 149.38 0 0 -4 3197.28 152.94 0 0 -4 3431.10 135.42 0 0 -3 1640.80 85.43 0 0 -3 1605.29 79.52 0 0 -3 1487.92 68.70 0 0 -2 5999.37 221.76 0 0 -2 5809.02 212.55 0 0 -2 5835.09 224.46 0 0 2 6081.88 224.77 0 0 2 5693.24 212.60 0 0 2 5967.16 227.02 0 0 3 1718.54 88.44 0 0 3 1558.18 81.01 0 0 3 1578.04 71.66 0 0 3 1736.39 87.68 0 0 3 1731.52 91.92 0 0 4 3354.14 153.09 0 0 4 3726.34 161.95 0 0 4 3461.02 155.20 0 0 4 3310.17 146.04 0 0 4 3308.34 157.01 0 0 4 3301.30 140.88 0 0 5 613.92 49.85 0 0 5 545.52 58.35 0 0 5 596.37 44.33 0 0 6 2073.74 126.79 0 0 6 2177.81 105.36 0 0 7 3017.66 171.41 0 0 7 2858.48 151.07 0 0 7 3284.79 143.60 0 0 8 1886.53 98.94 0 0 8 1715.42 109.14 0 0 8 1478.34 122.34 0 0 9 703.40 59.33 0 0 9 617.33 66.43 0 0 9 524.31 83.61 0 0 10 309.53 55.69 0 0 10 450.64 79.72 0 0 11 235.86 68.89 0 -1 -12 69.54 72.72 1 -1 -12 159.35 73.28 1 0 -12 -5.30 76.28 -1 0 -12 138.16 79.77 1 -1 -12 -23.19 79.61 0 -1 -11 -3.20 61.99 0 -1 -11 41.58 61.65 1 -1 -11 79.45 71.07 1 0 -11 109.68 63.00 1 0 -11 139.44 75.54 -1 1 -11 39.34 64.04 1 -1 -11 96.08 69.33 0 1 -11 57.77 62.39 1 0 -10 248.22 69.12 1 -1 -10 175.27 63.57 0 1 -10 197.46 60.09 1 -1 -10 210.19 75.59 -1 0 -10 158.24 66.53 -1 1 -10 286.67 69.30 0 1 -10 217.80 65.34 0 1 -10 209.49 77.21 0 -1 -10 100.50 61.17 1 0 -10 224.26 75.61 0 -1 -10 211.42 66.16 1 -1 -9 407.69 75.38 -1 1 -9 421.34 77.77 -1 0 -9 274.44 76.03 1 0 -9 375.40 72.40 0 1 -9 334.48 75.63 0 -1 -9 316.76 71.46 0 -1 -9 451.76 51.63 1 -1 -9 285.63 64.43 -1 0 -9 435.94 52.23 1 0 -9 281.47 73.27 0 1 -9 375.94 66.57 0 1 -9 349.12 65.85 -1 0 -8 130.34 57.21 -1 1 -8 141.00 52.77 0 -1 -8 138.51 36.01 1 0 -8 155.61 53.29 0 1 -8 200.25 50.63 1 0 -8 105.37 51.21 0 1 -8 199.03 61.57 -1 1 -8 180.98 34.79 1 -1 -8 92.71 46.33 1 -1 -8 134.63 28.08 0 -1 -8 177.13 56.68 0 1 -8 130.49 45.80 1 -1 -8 102.49 54.35 -1 0 -8 162.17 37.62 -1 0 -7 47.88 31.90 -1 0 -7 31.55 39.73 -1 1 -7 50.31 44.30 0 1 -7 28.42 12.52 0 1 -7 17.67 34.68 0 1 -7 54.64 39.58 0 -1 -7 45.03 28.29 0 1 -7 24.75 14.36 1 0 -7 48.02 45.05 0 -1 -7 31.48 44.89 -1 1 -7 56.69 27.47 1 -1 -7 45.97 21.34 -1 0 -7 17.68 46.86 1 -1 -7 44.81 38.76 -1 1 -7 40.69 23.97 1 -1 -7 57.05 49.06 1 0 -7 42.62 48.64 1 -1 -6 390.24 35.82 1 0 -6 437.67 64.07 -1 0 -6 425.64 50.89 -1 0 -6 245.52 42.54 0 1 -6 375.54 44.64 -1 0 -6 452.22 62.89 -1 0 -6 345.74 43.38 -1 1 -6 451.58 45.00 0 1 -6 356.18 46.51 0 1 -6 421.12 27.64 -1 1 -6 383.01 37.93 -1 1 -6 421.30 59.83 1 0 -6 265.78 59.71 0 -1 -6 424.79 43.64 0 1 -6 317.70 49.78 1 -1 -6 357.51 58.24 1 -1 -6 213.56 58.29 0 -1 -6 357.25 55.35 -1 0 -6 430.60 60.28 0 -1 -5 1248.03 93.83 0 1 -5 1338.64 61.70 -1 1 -5 1408.92 77.65 0 1 -5 1278.36 85.68 0 1 -5 1485.55 81.94 -1 1 -5 1460.83 73.71 1 -1 -5 1292.43 71.27 -1 0 -5 1513.49 82.79 0 1 -5 1329.69 79.06 0 -1 -5 1508.20 83.16 -1 0 -5 1421.00 97.50 1 -1 -5 1228.86 95.87 1 0 -5 1286.50 88.04 1 0 -5 1160.55 90.40 -1 1 -5 1218.03 88.16 -1 1 -5 1253.57 87.17 -1 0 -5 1217.48 79.01 -1 0 -5 1369.86 82.46 1 0 -4 769.96 57.07 0 1 -4 759.26 50.70 1 -1 -4 736.83 55.98 -1 0 -4 785.92 49.90 0 -1 -4 686.68 60.51 0 -1 -4 838.95 69.40 -1 1 -4 845.75 43.14 -1 0 -4 911.73 54.75 -1 0 -4 766.46 57.52 1 0 -4 707.02 56.07 0 1 -4 682.74 53.82 -1 1 -4 772.96 57.05 0 1 -4 727.29 65.59 1 -1 -4 744.64 46.14 1 -1 -4 901.86 68.61 0 1 -4 750.94 48.87 0 -1 -4 777.16 62.39 0 1 -4 774.03 52.49 0 -1 -4 794.37 57.05 1 -1 -4 858.14 64.97 -1 1 -4 693.94 41.54 0 1 -4 676.17 38.61 0 1 -3 1655.74 75.57 -1 1 -3 1694.05 71.77 0 1 -3 1651.56 75.76 0 1 -3 1651.76 91.65 0 -1 -3 1801.73 90.37 -1 0 -3 1816.11 81.01 -1 0 -3 1649.98 73.44 0 -1 -3 1646.74 88.61 0 -1 -3 1615.13 97.13 1 -1 -3 1833.43 98.52 -1 0 -3 1607.78 88.02 0 1 -3 1674.15 82.12 0 -1 -3 1621.08 85.90 1 0 -3 1565.33 82.86 1 -1 -3 1711.83 75.93 1 -1 -3 1637.11 90.92 0 1 -3 1646.63 69.46 -1 1 -3 1728.84 66.34 1 0 -3 1684.49 84.67 0 1 -3 1634.11 79.41 -1 1 -3 1686.12 85.23 1 -1 -3 1603.47 81.23 -1 1 -2 4931.76 190.76 0 1 -2 4989.26 177.34 1 -1 -2 5362.10 207.55 0 1 -2 4810.83 180.55 1 -1 -2 4995.37 185.47 1 0 -2 4863.09 176.94 0 -1 -2 5522.35 198.17 1 -1 -2 5037.98 191.05 -1 0 -2 4792.15 177.02 1 -1 -2 4930.70 195.45 0 1 -2 4707.77 178.22 0 1 -2 5100.14 193.75 0 -1 -2 4796.40 191.18 0 -1 -2 4719.22 203.54 0 1 -2 5008.72 197.09 1 0 -2 4566.67 188.48 -1 1 -2 4891.04 181.35 0 1 -2 5044.43 183.71 1 -1 -2 4671.59 185.33 1 0 -2 5158.26 193.54 0 1 -1 1392.30 64.44 0 -1 -1 1454.92 67.12 0 -1 -1 1446.32 70.40 1 -1 -1 1408.38 75.00 -1 1 -1 1363.14 62.50 1 -1 -1 1378.80 67.53 0 1 -1 1411.52 66.63 0 1 -1 1485.34 61.01 0 -1 -1 1349.40 54.63 -1 1 -1 1406.66 63.92 1 -1 -1 1363.91 59.88 -1 0 -1 1412.91 67.62 -1 1 -1 1408.97 65.74 -1 0 -1 1340.52 56.72 0 1 -1 1380.68 64.03 0 -1 -1 1243.84 58.44 1 -1 -1 1489.33 66.25 0 1 -1 1419.30 65.87 1 0 -1 1371.03 56.14 0 1 -1 1390.21 56.71 0 -1 -1 1430.61 56.14 0 1 -1 1264.21 57.59 1 -1 0 151.68 20.69 0 -1 0 133.54 18.94 -1 0 0 142.36 20.55 0 -1 0 150.77 15.07 -1 1 0 173.19 18.79 -1 0 0 134.80 14.92 1 0 0 150.00 17.70 0 -1 0 144.20 17.73 1 -1 0 143.58 21.29 1 0 0 156.35 15.67 -1 0 0 142.54 20.75 -1 1 0 142.06 16.41 0 1 0 196.27 14.50 0 1 0 173.19 18.82 -1 1 0 150.45 16.90 0 1 0 158.76 17.37 0 1 0 135.20 17.79 1 -1 0 156.07 20.10 0 1 0 164.50 19.90 0 -1 0 142.02 20.29 0 -1 1 1371.97 62.15 1 0 1 1426.15 59.23 0 1 1 1405.42 66.33 0 1 1 1402.24 56.20 -1 1 1 1374.20 59.83 0 -1 1 1270.10 60.02 1 0 1 1537.26 66.10 0 -1 1 1407.29 57.40 1 -1 1 1376.31 64.53 -1 1 1 1396.20 62.78 0 -1 1 1351.06 65.89 -1 0 1 1549.94 68.95 -1 0 1 1427.76 56.39 -1 0 1 1296.50 54.86 1 -1 1 1470.92 67.34 0 -1 1 1405.41 66.23 -1 0 1 1478.33 63.15 1 0 1 1413.46 71.59 1 0 1 1238.62 53.24 -1 0 2 4679.84 174.08 -1 1 2 5201.79 190.48 -1 0 2 5069.82 188.15 -1 0 2 5341.81 194.68 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1998.48 86.91 0 2 -3 1996.55 110.56 0 2 -3 1905.41 81.99 -2 2 -3 2357.42 108.73 0 2 -3 1879.53 107.23 2 0 -3 1851.05 81.23 -2 0 -3 1882.51 78.00 2 0 -3 1837.78 99.69 -2 2 -3 1907.96 91.18 -2 2 -3 2095.01 107.19 0 -2 -3 2166.35 96.43 0 2 -3 1914.80 101.56 -2 2 -3 2015.51 103.09 2 -2 -3 2098.12 96.73 0 -2 -2 2090.96 87.05 0 -2 -2 2066.71 114.00 -2 2 -2 2318.73 109.21 0 -2 -2 2042.64 95.28 -2 0 -2 2139.99 91.49 -2 0 -2 2520.62 110.16 0 2 -2 2138.12 93.98 0 2 -2 2101.74 106.63 2 0 -2 2154.59 95.31 0 2 -2 2360.39 110.69 0 2 -2 2344.56 102.37 0 2 -2 2296.66 107.86 0 2 -2 2452.79 112.94 2 0 -2 2120.68 90.81 -2 0 -2 2140.49 108.60 -2 0 -2 2339.77 113.72 2 0 -2 2079.60 106.15 2 -2 -2 2122.61 97.76 -2 2 -2 2227.19 102.56 0 2 -2 2260.88 102.90 0 2 -2 2282.15 92.42 2 -2 -2 2207.49 120.76 0 -2 -2 2091.02 89.36 -2 2 -2 1965.27 104.03 0 2 -2 2069.45 104.21 2 -2 -2 2230.89 108.41 2 -2 -2 2165.30 111.36 0 -2 -2 2433.72 115.04 0 -2 -1 462.58 36.92 -2 0 -1 527.82 46.61 0 2 -1 477.13 40.95 0 2 -1 495.47 39.39 -2 2 -1 490.33 42.59 -2 0 -1 493.30 36.67 -2 2 -1 526.13 40.71 0 -2 -1 466.83 43.70 0 2 -1 463.30 42.29 2 -2 -1 440.44 36.26 2 0 -1 496.70 35.09 0 -2 -1 515.50 28.79 0 2 -1 500.92 29.26 2 -2 -1 440.83 43.57 -2 2 -1 477.51 36.98 0 2 -1 522.85 43.17 0 2 -1 524.87 37.04 2 0 -1 506.81 30.32 2 -2 -1 518.60 38.52 -2 0 -1 483.25 38.68 2 -2 -1 480.83 52.94 0 2 -1 475.08 32.00 -2 2 -1 523.46 31.98 0 2 -1 554.13 35.93 2 -2 -1 466.02 42.97 0 2 0 486.47 38.89 -2 2 0 479.69 37.08 -2 2 0 480.43 38.08 -2 0 0 448.35 46.29 2 -2 0 476.85 42.84 -2 0 0 461.23 40.90 0 2 0 444.30 38.76 2 -2 0 450.27 41.06 0 -2 0 370.20 33.82 0 2 0 452.41 43.98 -2 2 0 435.95 36.62 0 -2 0 425.71 40.51 0 2 0 482.90 41.57 -2 0 0 475.23 33.75 0 2 0 424.74 38.07 2 0 0 461.32 37.36 -2 2 0 456.48 34.67 2 -2 0 446.34 35.05 0 -2 0 430.31 37.32 0 2 0 417.62 29.16 0 2 0 428.20 39.37 2 0 0 427.54 32.61 -2 0 0 445.97 43.67 2 -2 0 550.07 51.48 -2 0 0 384.61 25.75 0 2 0 461.63 41.06 0 -2 1 529.35 45.50 -2 0 1 446.34 29.54 2 -2 1 492.22 38.12 2 -2 1 505.49 38.80 2 0 1 504.68 25.08 -2 0 1 462.98 24.00 -2 0 1 442.36 46.16 0 2 1 507.07 28.91 -2 2 1 535.61 42.50 0 -2 1 461.51 43.16 2 0 1 529.98 39.94 -2 0 1 472.51 44.34 0 2 1 535.76 38.11 0 2 1 555.35 53.50 -2 2 1 484.13 43.95 0 -2 1 429.71 42.34 0 -2 1 500.18 39.37 0 -2 1 492.04 30.25 0 2 1 562.20 45.91 2 -2 1 522.87 39.02 -2 0 1 513.61 29.83 2 -2 1 512.75 43.30 2 -2 1 504.90 37.75 -2 0 1 497.89 45.50 -2 2 1 559.19 38.45 0 -2 2 2201.21 111.03 0 2 2 2325.39 122.35 2 0 2 2269.10 94.51 -2 0 2 1942.22 118.41 0 -2 2 2039.18 97.14 0 2 2 2304.12 109.67 2 0 2 2209.95 85.20 -2 0 2 2432.86 115.39 -2 0 2 2146.53 100.73 0 2 2 2216.08 110.02 2 -2 2 2051.85 105.76 2 -2 2 2226.35 103.12 -2 0 2 2316.08 92.76 -2 2 2 2265.79 109.68 2 -2 2 2069.19 104.32 2 -2 2 2120.13 107.65 2 0 2 2236.74 107.16 0 -2 2 2041.12 93.07 -2 2 2 2357.42 98.87 2 -2 2 2343.40 111.65 -2 0 2 2168.27 94.41 0 -2 2 2037.25 108.23 -2 2 2 2347.96 105.42 -2 0 2 2159.75 89.14 0 2 2 2341.42 106.75 -2 0 2 2061.48 107.06 2 -2 2 2123.38 84.44 0 -2 2 2147.59 99.87 0 2 2 2115.98 88.37 -2 0 3 1832.49 99.14 0 2 3 1965.99 93.83 0 -2 3 1912.89 103.68 -2 0 3 1935.52 84.83 0 -2 3 1885.46 89.23 -2 0 3 1884.03 85.22 -2 0 3 1865.44 81.00 -2 0 3 1786.20 87.33 0 2 3 2228.15 101.84 -2 2 3 2100.99 98.50 0 -2 3 1918.03 106.33 2 0 3 2338.23 112.95 -2 0 3 2133.35 119.48 0 -2 3 1746.23 103.21 -2 0 3 1852.19 105.27 0 -2 3 1962.13 106.63 2 0 3 2025.07 99.11 -2 2 3 1914.38 102.20 2 0 3 2179.52 101.82 2 -2 3 1952.44 103.88 2 -2 3 1952.55 104.41 -2 2 3 2157.19 98.29 0 -2 3 1910.48 83.35 -2 0 4 1513.49 64.89 -2 2 4 1884.76 88.32 2 -2 4 2072.67 96.55 -2 0 4 1765.34 108.25 -2 0 4 1737.94 101.03 2 -2 4 1499.53 96.01 0 2 4 1742.62 97.86 0 -2 4 1822.81 101.48 -2 0 4 1689.95 101.74 2 -2 4 1641.11 95.58 -2 0 4 1657.92 65.44 2 -2 4 1560.09 96.88 -2 0 4 1725.54 83.91 -2 2 4 1752.95 100.20 2 0 4 1836.90 101.15 0 -2 4 1661.08 73.43 0 -2 4 1682.97 100.48 -2 0 4 1689.89 70.80 0 2 4 1596.27 99.79 0 -2 4 1631.12 102.88 2 -2 4 1633.50 100.05 0 -2 4 1763.35 86.02 2 0 5 1576.40 100.90 0 -2 5 1722.89 107.33 0 -2 5 1570.93 105.74 2 -2 5 1670.11 98.89 -2 0 5 1825.38 110.76 2 -2 5 1435.34 100.63 -2 2 5 1687.41 84.67 0 -2 5 1602.95 102.61 -2 2 5 1615.28 101.25 0 2 5 1456.79 100.53 -2 2 5 1607.78 107.44 0 -2 5 1547.25 70.90 -2 0 5 1631.20 105.18 0 -2 5 1357.89 69.76 0 -2 5 1716.60 89.92 -2 0 5 1422.67 67.40 -2 0 5 1724.74 89.17 0 2 5 1607.72 99.11 2 -2 5 1553.99 103.38 0 -2 6 348.39 38.80 -2 0 6 553.95 61.88 0 -2 6 399.86 60.79 2 -2 6 616.93 69.85 -2 0 6 561.89 52.37 2 0 6 581.67 67.47 -2 2 6 525.90 44.73 -2 0 6 541.19 67.70 -2 2 6 491.61 64.96 -2 2 6 505.43 65.17 0 2 6 564.42 62.77 0 -2 6 612.60 67.41 2 -2 6 468.05 63.41 -2 0 6 487.17 34.21 2 0 6 535.51 53.54 0 2 6 604.01 67.30 2 -2 6 557.18 63.31 0 -2 6 512.42 35.65 0 -2 6 545.13 65.76 0 2 7 69.45 41.78 -2 2 7 39.99 40.66 2 0 7 97.85 45.13 0 -2 7 25.96 43.24 0 -2 7 55.84 44.54 2 -2 7 86.03 51.68 0 -2 7 60.84 19.33 -2 2 7 56.07 41.72 2 -2 7 72.23 40.58 0 -2 7 73.17 36.30 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276.66 61.72 2 -3 -6 271.61 73.51 -2 -1 -6 233.95 54.51 -3 1 -6 262.01 55.69 3 -2 -6 322.17 62.27 3 -1 -6 297.41 56.70 1 2 -6 305.09 36.79 3 -2 -6 238.90 52.37 -1 3 -6 241.33 52.89 -2 3 -6 248.25 53.43 1 -3 -6 275.51 37.19 -3 2 -6 211.59 54.72 2 1 -6 285.42 46.22 -2 -1 -6 254.45 63.82 1 2 -6 186.06 57.94 -2 3 -6 441.76 61.04 1 -3 -6 188.31 59.76 1 -3 -6 337.21 55.48 -3 2 -6 316.58 55.81 2 1 -6 212.59 55.91 -1 -2 -6 287.03 55.34 2 -3 -6 334.04 52.99 3 -1 -6 198.96 50.59 -1 3 -6 274.12 49.32 1 2 -6 243.96 38.22 1 2 -5 807.16 71.75 3 -2 -5 913.54 81.60 1 2 -5 819.33 53.41 -2 -1 -5 739.04 82.62 2 -3 -5 876.66 90.65 -1 3 -5 882.78 46.78 -3 1 -5 932.67 83.29 1 2 -5 814.71 52.40 1 -3 -5 807.03 49.40 2 -3 -5 817.28 55.68 -3 1 -5 881.02 82.78 -3 2 -5 829.91 42.38 -2 3 -5 780.68 71.86 -1 3 -5 807.69 66.36 3 -1 -5 797.16 76.53 2 -3 -5 791.31 74.68 1 2 -5 797.84 45.51 3 -2 -5 807.35 69.01 1 -3 -5 882.13 83.84 1 2 -5 775.22 80.52 3 -2 -5 817.96 72.30 1 -3 -5 771.58 86.61 2 1 -5 810.49 80.78 -1 -2 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0 4 344.45 79.74 6 0 4 311.42 72.36 6 -6 4 386.82 87.23 -6 6 4 348.58 81.73 -6 0 4 399.56 97.05 6 -6 4 274.48 90.00 -6 6 4 374.80 83.11 -6 0 4 412.57 87.32 -6 6 4 172.61 72.94 6 0 5 327.29 76.71 6 0 5 121.03 52.21 6 -6 5 417.92 84.50 6 -6 5 171.43 84.80 -6 6 5 280.72 82.13 -6 6 5 264.31 90.63 -6 0 5 195.16 62.49 6 -6 6 334.23 77.95 -6 6 6 424.85 90.95 4 -7 -6 79.71 75.21 3 -7 -5 91.04 79.25 4 -7 -5 352.87 98.51 -7 3 -5 41.16 78.00 -4 7 -5 106.16 54.69 7 -4 -5 88.14 62.68 7 -3 -5 44.45 70.31 4 3 -5 244.17 72.98 3 4 -5 215.78 78.07 3 -7 -5 100.06 72.56 4 -7 -5 182.92 74.85 -3 -4 -5 299.00 82.15 4 -7 -5 139.58 74.23 4 -7 -4 32.11 48.83 -3 7 -4 86.16 67.61 -4 7 -4 76.02 58.62 -7 3 -4 172.03 70.13 -7 4 -4 89.64 64.48 -3 7 -4 88.51 52.27 -4 7 -4 124.63 57.24 7 -4 -4 108.67 58.24 7 -4 -4 48.52 69.62 7 -3 -4 34.37 67.51 4 3 -4 179.91 72.92 3 4 -4 111.88 62.62 -3 -4 -4 56.86 76.00 -4 -3 -4 -16.35 68.98 3 -7 -4 239.52 79.06 4 -7 -4 88.01 69.81 -7 3 -4 103.90 75.67 -7 4 -4 167.99 83.93 -3 -4 -4 262.81 72.41 4 -7 -4 157.14 81.52 3 -7 -4 216.54 83.83 7 -3 -4 93.92 65.10 3 -7 -4 -119.68 84.20 7 -4 -4 124.73 82.78 4 -7 -3 212.02 81.27 -3 7 -3 251.49 78.02 -4 7 -3 227.13 74.46 -7 3 -3 238.33 69.45 -7 4 -3 181.44 69.26 -4 7 -3 350.10 71.59 -3 7 -3 303.49 65.25 7 -3 -3 164.39 63.53 7 -4 -3 148.79 63.02 7 -4 -3 179.59 65.77 7 -3 -3 218.42 78.22 4 3 -3 258.28 78.67 3 4 -3 213.64 69.61 -3 -4 -3 64.50 63.21 -4 -3 -3 210.35 79.82 3 -7 -3 143.00 76.26 4 -7 -3 113.05 65.11 -7 3 -3 80.43 62.23 7 -3 -3 38.14 68.57 -7 4 -3 105.85 69.62 -3 -4 -3 197.08 69.20 4 -7 -3 258.00 73.91 3 -7 -3 250.12 80.04 7 -4 -3 124.35 79.36 3 4 -2 398.98 81.77 -3 7 -2 405.16 83.53 -4 7 -2 526.04 87.77 -7 3 -2 456.57 80.87 -7 4 -2 415.90 82.17 7 -3 -2 266.81 69.66 -4 7 -2 306.04 71.92 -3 7 -2 336.77 70.09 7 -4 -2 327.80 82.35 7 -4 -2 228.70 75.28 7 -3 -2 322.22 82.87 4 3 -2 350.05 75.54 3 4 -2 403.73 75.42 -3 -4 -2 365.89 81.15 -4 -3 -2 333.08 71.92 -4 -3 -2 331.10 78.46 3 -7 -2 448.48 88.35 7 -3 -2 342.50 86.39 4 -7 -2 451.50 89.15 7 -4 -2 364.00 79.28 -7 3 -2 331.15 89.82 7 -4 -2 463.98 95.83 -3 -4 -2 333.77 75.59 4 -7 -2 315.85 84.19 3 -7 -2 468.34 98.97 3 4 -1 216.51 67.03 7 -3 -1 164.69 65.43 -7 3 -1 174.01 63.73 -7 3 -1 147.06 63.86 -7 4 -1 221.46 72.86 7 -4 -1 141.72 58.52 -4 7 -1 241.98 75.19 -3 7 -1 181.57 64.64 7 -4 -1 230.20 70.19 7 -3 -1 217.88 71.11 4 3 -1 105.29 58.65 3 4 -1 225.69 59.96 -4 -3 -1 226.58 65.55 -3 -4 -1 197.50 66.95 7 -3 -1 176.00 77.99 -4 -3 -1 221.09 69.44 4 -7 -1 1.79 54.56 -3 -4 -1 125.83 61.47 3 -7 -1 181.96 78.25 4 -7 -1 224.19 77.35 7 -4 -1 142.27 80.33 7 -4 -1 246.72 74.88 -7 3 -1 156.63 72.07 -3 -4 -1 125.91 61.06 4 -7 -1 46.99 64.71 3 -7 -1 141.64 76.92 3 4 0 65.07 59.20 7 -3 0 202.36 60.31 -7 3 0 22.90 53.64 7 -4 0 20.40 51.45 -7 3 0 63.45 52.51 -7 4 0 69.85 57.04 -4 7 0 126.14 67.90 -3 7 0 103.71 63.66 7 -3 0 86.19 68.44 4 3 0 23.21 47.77 3 4 0 102.00 54.76 7 -3 0 54.00 71.67 -4 -3 0 -7.09 53.10 -3 -4 0 65.68 48.54 4 -7 0 74.52 56.36 -3 -4 0 57.89 57.11 -4 -3 0 86.20 60.89 7 -4 0 115.56 75.64 3 -7 0 86.61 74.10 4 -7 0 164.91 77.30 7 -4 0 116.72 68.52 7 -3 0 138.82 65.90 -7 3 0 -162.59 74.93 -3 -4 0 19.28 50.49 4 -7 0 -11.66 64.97 3 -7 0 26.17 70.35 -4 7 1 279.03 71.16 -3 7 1 226.85 79.86 3 4 1 67.67 59.68 4 3 1 178.98 64.27 7 -3 1 138.65 59.15 7 -4 1 77.45 55.39 -7 3 1 151.14 76.32 -7 3 1 210.80 63.58 -7 4 1 281.22 64.22 -4 7 1 297.17 74.45 -3 7 1 232.39 66.78 7 -3 1 166.08 78.53 4 3 1 202.05 65.59 -4 -3 1 55.50 55.91 7 -4 1 209.75 81.76 4 -7 1 162.68 69.29 -3 -4 1 244.36 70.15 -3 -4 1 113.62 66.14 -4 -3 1 224.43 61.14 3 -7 1 150.71 76.72 4 -7 1 190.88 79.70 7 -4 1 192.48 68.15 7 -3 1 125.71 63.53 -7 3 1 125.35 84.32 -3 -4 1 48.83 58.07 4 -7 1 228.19 78.82 3 -7 1 186.28 82.46 -4 7 2 426.79 88.85 -3 7 2 265.65 88.81 3 4 2 372.45 81.97 4 3 2 368.88 78.47 7 -3 2 269.03 73.18 7 -4 2 331.18 78.31 -7 3 2 354.23 94.03 -7 4 2 593.00 83.86 4 3 2 400.04 73.84 7 -4 2 445.74 91.67 -4 -3 2 259.93 82.90 4 -7 2 374.35 79.62 -3 -4 2 259.10 62.52 -3 -4 2 438.69 88.43 -4 -3 2 360.31 67.49 3 -7 2 310.33 77.73 3 -7 2 365.45 90.61 4 -7 2 337.56 89.91 7 -4 2 492.86 84.67 -7 3 2 508.79 93.55 4 -7 2 382.87 87.98 3 -7 2 326.71 93.63 -4 7 3 308.98 81.22 -3 7 3 261.86 89.01 3 4 3 152.68 63.09 4 3 3 227.57 70.13 7 -3 3 254.52 73.03 7 -4 3 203.41 67.16 -7 3 3 172.05 76.23 -7 4 3 99.64 65.23 7 -4 3 152.00 82.15 4 -7 3 103.84 60.75 -4 -3 3 114.95 73.56 -3 -4 3 146.07 67.21 3 -7 3 211.80 78.82 3 -7 3 141.90 80.15 4 -7 3 156.57 81.62 7 -4 3 258.21 79.63 -7 3 3 97.09 62.11 -7 4 3 68.20 67.70 -7 3 3 160.95 66.53 -4 7 4 30.97 69.12 -3 7 4 -69.22 67.38 3 4 4 170.14 66.99 4 3 4 56.04 54.12 7 -3 4 176.13 71.64 7 -4 4 108.09 66.09 -7 3 4 191.11 76.85 -7 4 4 175.49 62.68 4 -7 4 76.72 59.70 -4 -3 4 -43.78 69.65 -3 -4 4 15.40 65.25 3 -7 4 119.93 78.70 4 -7 4 141.23 82.63 -7 4 4 29.13 62.27 -7 3 4 153.82 67.58 -4 7 5 204.82 82.10 4 -7 5 96.07 49.54 2 5 -5 428.10 88.00 -7 2 -5 278.21 83.68 7 -5 -5 470.65 100.03 5 -7 -5 432.39 97.46 -2 -5 -5 300.15 98.35 5 -7 -5 332.86 111.16 2 5 -4 564.22 88.69 -7 2 -4 572.01 108.24 -5 7 -4 712.59 104.89 7 -5 -4 830.63 108.66 5 -7 -4 664.91 113.36 5 -7 -4 433.44 108.81 7 -2 -4 611.40 107.60 5 -7 -4 676.15 98.30 -2 -5 -4 706.23 101.39 7 -5 -3 518.89 102.47 2 5 -3 438.63 83.39 -2 7 -3 670.03 101.67 -5 7 -3 532.15 94.47 -7 2 -3 569.74 97.78 -7 5 -3 523.39 91.61 -5 7 -3 593.64 92.81 7 -5 -3 589.54 92.10 7 -2 -3 669.42 112.59 5 2 -3 480.85 88.39 2 -7 -3 638.06 110.72 -2 -5 -3 408.71 97.38 5 -7 -3 607.74 109.98 -5 -2 -3 604.05 111.88 5 -7 -3 587.05 89.82 2 -7 -3 485.56 98.90 5 -7 -3 668.58 105.90 -7 2 -3 614.06 110.48 7 -5 -3 706.00 108.19 7 -2 -3 710.23 107.20 5 -7 -3 556.19 92.62 -2 -5 -3 449.47 90.05 2 -7 -3 598.28 104.93 2 5 -2 550.64 96.17 -2 7 -2 482.68 87.59 -5 7 -2 509.09 100.49 -7 5 -2 587.63 98.02 -5 7 -2 568.63 91.67 7 -5 -2 531.92 86.64 7 -2 -2 515.67 96.91 5 2 -2 523.32 92.26 2 -7 -2 558.59 94.95 5 -7 -2 534.31 102.12 -2 -5 -2 552.37 92.13 5 -7 -2 542.84 98.34 7 -2 -2 661.13 100.21 -5 -2 -2 684.98 110.96 2 -7 -2 715.63 99.48 5 -7 -2 847.69 115.07 7 -5 -2 529.70 95.02 -7 2 -2 504.41 109.59 5 -7 -2 457.71 86.35 -2 -5 -2 445.85 92.91 2 -7 -2 496.20 101.04 7 -5 -2 602.28 101.67 2 5 -1 762.19 101.00 -7 5 -1 990.05 116.68 7 -2 -1 736.81 99.74 -5 7 -1 875.43 119.08 -2 7 -1 910.20 103.22 7 -5 -1 955.29 113.35 7 -2 -1 808.03 120.82 5 2 -1 705.86 103.60 2 -7 -1 871.97 111.16 7 -2 -1 798.81 115.60 -5 -2 -1 802.81 98.05 -2 -5 -1 687.77 102.12 5 -7 -1 754.34 103.41 -5 -2 -1 827.18 109.91 7 -5 -1 1090.87 121.48 2 -7 -1 738.74 108.00 5 -7 -1 737.45 109.74 -7 2 -1 779.24 124.63 5 -7 -1 800.37 104.70 -2 -5 -1 912.16 115.38 2 -7 -1 792.19 122.96 7 -5 -1 722.58 111.71 5 -7 0 1121.50 126.58 -2 7 0 953.27 111.43 -7 2 0 1072.51 116.80 -5 -2 0 1063.17 116.93 -5 7 0 1213.46 132.94 -2 7 0 1175.53 111.94 -2 -5 0 936.16 114.81 -7 5 0 1057.12 118.17 5 2 0 1210.99 125.12 -5 -2 0 1165.47 122.59 7 -2 0 961.80 119.70 5 -7 0 1235.69 136.34 7 -5 0 1329.64 128.87 7 -2 0 1168.32 130.70 2 -7 0 941.09 123.51 -7 2 0 1182.20 151.61 5 -7 0 1317.28 128.91 -2 -5 0 1303.06 133.40 2 -7 0 1159.73 140.48 7 -5 0 1301.78 136.56 7 -2 0 1193.88 119.02 2 5 0 1027.39 116.88 7 -5 0 1098.40 121.98 -2 7 1 776.86 106.11 2 5 1 795.48 105.55 7 -2 1 905.35 106.28 7 -5 1 946.95 114.92 -7 5 1 827.40 104.48 -7 2 1 588.99 98.75 -5 7 1 707.14 108.50 7 -2 1 662.22 109.83 5 2 1 871.62 106.81 -5 -2 1 743.58 100.37 5 -7 1 881.86 109.04 -2 -5 1 768.18 95.88 -5 -2 1 768.57 96.07 -2 -5 1 777.13 107.05 2 -7 1 913.00 124.56 5 -7 1 817.61 117.87 7 -5 1 1039.88 118.35 7 -5 1 930.77 120.98 -7 2 1 650.04 116.99 5 -7 1 735.57 103.72 -2 -5 1 637.26 111.95 2 -7 1 799.24 124.82 -5 7 2 512.59 88.39 -2 7 2 548.88 98.88 5 2 2 333.85 70.75 2 5 2 600.67 91.46 5 2 2 417.75 80.66 7 -2 2 535.46 85.88 7 -5 2 446.57 88.85 -7 2 2 557.99 100.46 -7 5 2 590.26 99.02 -5 7 2 653.29 100.08 5 2 2 453.52 82.54 5 -7 2 587.73 91.40 -5 -2 2 577.38 93.56 -2 -5 2 511.30 81.30 -2 -5 2 504.32 97.38 7 -5 2 497.99 94.66 2 -7 2 565.78 111.72 5 -7 2 529.04 102.86 7 -5 2 707.27 95.41 -7 2 2 490.60 94.44 2 -7 2 559.06 103.79 -5 7 3 584.36 100.54 -2 7 3 431.84 96.08 5 2 3 389.77 80.57 2 5 3 608.73 97.59 5 2 3 445.82 85.65 7 -2 3 534.71 90.21 7 -5 3 571.40 104.49 -7 2 3 538.52 113.90 -7 5 3 697.78 97.90 -5 7 3 541.48 98.14 5 -7 3 605.05 101.69 -5 -2 3 499.62 102.10 7 -5 3 546.31 105.08 -2 -5 3 563.19 102.60 5 -7 3 439.17 104.02 7 -5 3 561.50 91.21 -7 5 3 442.60 92.47 -7 2 3 599.60 100.58 -5 7 4 627.26 114.66 -2 7 4 336.18 95.97 5 2 4 444.66 87.56 5 2 4 564.89 93.15 7 -2 4 479.91 94.28 -7 2 4 461.11 98.34 -7 5 4 558.21 95.62 5 -7 4 467.09 75.37 7 -5 4 598.83 107.84 7 -5 4 479.19 98.90 -7 5 4 808.88 113.00 -7 5 5 324.84 89.58 5 -7 5 569.97 90.26 7 -5 5 309.17 105.25 1 6 -3 53.15 64.59 -6 7 -3 189.82 84.71 6 -7 -3 74.35 74.93 6 1 -3 207.66 78.67 7 -6 -2 365.14 93.78 1 6 -2 204.04 66.62 -1 7 -2 338.92 79.36 -6 7 -2 261.68 76.46 6 -7 -2 343.88 95.93 6 1 -2 296.50 72.60 7 -1 -2 266.09 86.89 -6 -1 -2 319.73 74.35 -7 1 -2 182.35 80.78 -1 -6 -2 269.62 75.47 7 -6 -1 114.17 71.84 1 6 -1 188.15 64.26 -1 7 -1 152.46 52.82 -6 7 -1 97.16 66.11 6 -7 -1 -124.79 67.57 -7 6 -1 107.41 71.91 7 -1 -1 193.35 89.02 6 1 -1 275.00 82.74 1 -7 -1 132.21 74.02 -1 -6 -1 133.89 65.54 -6 -1 -1 202.27 82.87 -7 1 -1 88.79 84.37 -1 -6 -1 288.17 79.27 -1 7 0 194.06 84.11 1 6 0 1.67 48.81 -7 6 0 -116.14 71.38 -7 1 0 -46.59 60.18 6 1 0 43.57 62.56 -6 -1 0 30.53 63.07 1 -7 0 -63.10 52.11 -1 -6 0 26.95 48.98 -6 -1 0 -42.22 60.73 -7 1 0 -85.75 56.01 7 -6 0 222.99 79.14 -1 -6 0 133.83 69.33 7 -6 0 195.50 82.68 -1 7 1 179.94 82.72 1 6 1 51.00 63.72 7 -1 1 60.31 58.40 -7 6 1 317.69 80.74 -7 1 1 157.22 69.53 6 1 1 106.31 73.06 -6 -1 1 89.52 67.98 1 -7 1 99.95 62.94 -1 -6 1 224.38 67.21 -6 -1 1 122.98 67.97 -7 1 1 164.67 77.97 7 -6 1 165.06 74.54 -1 -6 1 42.63 65.88 7 -6 1 229.32 91.95 -1 7 2 191.13 90.21 6 1 2 233.18 68.56 7 -1 2 436.03 86.14 -7 6 2 312.94 83.41 -7 1 2 124.15 69.33 6 1 2 234.80 71.58 -6 -1 2 210.75 78.10 -1 -6 2 102.70 54.88 7 -6 2 294.39 94.79 -1 -6 2 169.06 73.55 7 -6 2 147.78 83.29 -7 1 2 353.53 86.19 6 1 3 229.90 66.41 7 -1 3 78.76 67.00 -7 6 3 145.62 66.65 -4 -4 0 1022.74 126.52 0 0 0 0.00 0.00 TITL pg52 in P6mm REM P6mm (#183 in standard setting) CELL 0.71073 5.277429 5.277429 8.316918 90.0000 90.0000 120.0000 ZERR 1.00 0.000214 0.000214 0.000628 0.0000 0.0000 0.0000 LATT -1 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -x,-y, z SYMM y,-x+y, z SYMM x-y, x, z SYMM -y,-x, z SYMM -x+y, y, z SYMM x, x-y, z SYMM y, x, z SYMM x-y,-y, z SYMM -x,-x+y, z SFAC H O Cl K As UNIT 4.00 5.00 1.00 1.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 69087 _olex2_date_sample_data_collection 2018-12-05 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.137 _oxdiff_exptl_absorpt_empirical_full_min 0.888 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z' 'y, -x+y, z' 'x-y, x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z' 'x-y, -y, z' '-x, -x+y, 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 _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.666667 0.333333 0.27610(18) 0.0138(3) Uani 1 6 d S T P . . K1 K 0.000000 0.000000 -0.0018(5) 0.0318(10) Uani 1 12 d S T P . . Cl1 Cl 1.000000 0.000000 0.4197(6) 0.0278(9) Uani 1 12 d S T P . . O1 O 0.500000 0.500000 0.1580(9) 0.0148(14) Uani 1 4 d S T P . . O4 O 0.369(6) 0.369(6) -0.256(5) 0.19(3) Uani 0.5 2 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 As1 0.0076(3) 0.0076(3) 0.0263(5) 0.000 0.000 0.00378(17) K1 0.0303(14) 0.0303(14) 0.035(2) 0.000 0.000 0.0152(7) Cl1 0.0229(12) 0.0229(12) 0.037(3) 0.000 0.000 0.0115(6) O1 0.010(2) 0.010(2) 0.028(3) 0.000 0.000 0.007(2) O4 0.21(4) 0.21(4) 0.11(3) -0.03(2) -0.03(2) 0.06(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0025 0 -1 0 0.0448 0 0 1 0.0025 -1 1 0 0.0341 1 -1 0 0.0210 1 0 0 0.0512 -1 0 0 0.0380 0 1 0 0.0316 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 _geom_angle_publ_flag O1 As1 O1 93.4(3) 2_655 3_665 ? O1 As1 O1 93.4(3) 3_665 . ? O1 As1 O1 93.4(3) 2_655 . ? As1 O1 As1 114.4(4) . 4_665 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 O1 1.813(4) 2_655 ? As1 O1 1.813(4) . ? As1 O1 1.813(4) 3_665 ? O4 O4 1.38(6) 4_665 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 As1 O1 As1 133.18(17) 2_655 . . 4_665 ? O1 As1 O1 As1 -133.18(17) 3_665 . . 4_665 ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.53(6) 2 0.47(6) loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -0.0000 -0.0001 -1.0010 0.0804 0.0070 -0.0280 -0.0001 -1.0006 -0.0004 0.0524 -0.0216 0.1446 0.0000 0.0001 1.0010 -0.0804 -0.0070 0.0280 -1.0006 1.0006 0.0003 -0.0221 -0.1219 -0.0936 1.0006 -1.0006 -0.0003 0.0221 0.1219 0.0936 1.0007 0.0000 0.0001 -0.0304 0.1435 -0.0510 -1.0007 -0.0000 -0.0001 0.0304 -0.1435 0.0510 0.0001 1.0006 0.0004 -0.0524 0.0216 -0.1446