#------------------------------------------------------------------------------ #$Date: 2021-07-25 01:20:33 +0300 (Sun, 25 Jul 2021) $ #$Revision: 267735 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518918.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_4518918 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_formula_moiety 'As4 O6, 1(K), 1(Cl)' _chemical_formula_sum 'As4 Cl K O6' _chemical_formula_weight 470.23 _space_group_crystal_system hexagonal _space_group_IT_number 191 _space_group_name_Hall '-P 6 2' _space_group_name_H-M_alt 'P 6/m m m' _atom_sites_solution_primary dual _audit_creation_date 2021-01-12 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 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 5.2255(2) _cell_length_b 5.2255(2) _cell_length_c 8.8479(6) _cell_measurement_reflns_used 1621 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.5340 _cell_measurement_theta_min 4.4670 _cell_volume 209.231(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 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (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 0.991 _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 -53.00 59.00 1.00 9.00 -- -19.65 77.00-180.00 112 2 \w -98.00 14.00 1.00 9.00 -- -19.65 -77.00-180.00 112 3 \w -96.00 7.00 1.00 9.00 -- -19.65 -38.00 30.00 103 4 \w -6.00 96.00 1.00 9.00 -- 19.96 38.00 -30.00 102 5 \w 53.00 109.00 1.00 9.00 -- 19.96-179.00-180.00 56 6 \w -4.00 21.00 1.00 9.00 -- 19.96 -99.00 -60.00 25 7 \w 53.00 109.00 1.00 9.00 -- 19.96-179.00 90.00 56 ; _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 -0.0495943000 _diffrn_orient_matrix_UB_12 -0.0231838000 _diffrn_orient_matrix_UB_13 0.0760876000 _diffrn_orient_matrix_UB_21 -0.0311089000 _diffrn_orient_matrix_UB_22 -0.1483005000 _diffrn_orient_matrix_UB_23 -0.0044376000 _diffrn_orient_matrix_UB_31 0.1453548000 _diffrn_orient_matrix_UB_32 0.0446444000 _diffrn_orient_matrix_UB_33 0.0250079000 _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 0.0359 _diffrn_reflns_av_unetI/netI 0.0114 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2839 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 4.504 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 16.634 _exptl_absorpt_correction_T_max 0.453 _exptl_absorpt_correction_T_min 0.096 _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 3.732 _exptl_crystal_description plate _exptl_crystal_F_000 216 _exptl_crystal_size_max 0.235 _exptl_crystal_size_mid 0.138 _exptl_crystal_size_min 0.048 _refine_diff_density_max 0.288 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.347 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 133 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.347 _refine_ls_R_factor_all 0.0173 _refine_ls_R_factor_gt 0.0169 _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^)+(0.0165P)^2^+0.5087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.0456 _reflns_Friedel_coverage 0.000 _reflns_number_gt 131 _reflns_number_total 133 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cg1c00555_si_002.cif _cod_data_source_block mdo2pg_intercalateP_KCl _cod_original_cell_volume 209.23(2) _cod_database_code 4518918 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'As4 O6 K1 Cl1' _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 99.42 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 30.44 _olex2_refinement_description ; ; _shelx_res_file ; TITL mdo2pg_a.res in P6/mmm mdo2pg.res created by SHELXL-2018/3 at 11:37:29 on 12-Jan-2021 REM Old TITL mdo2pg in P6/mmm REM SHELXT solution in P6/mmm: R1 0.063, Rweak 0.006, Alpha 0.026 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: O3 Cl As2 CELL 0.71073 5.2255 5.2255 8.8479 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 O Cl K As UNIT 6 1 1 4 L.S. 10 PLAN 5 CONF CONN 0 $K list 4 MORE -1 fmap 2 ACTA OMIT -2 55 REM REM REM WGHT 0.016500 0.508700 FVAR 0.85400 AS1 4 0.333333 0.666667 0.295279 10.16667 0.01241 0.01241 = 0.02479 0.00000 0.00000 0.00620 K1 3 0.000000 0.000000 0.000000 10.04167 0.03660 0.03660 = 0.03509 0.00000 0.00000 0.01830 CL1 2 0.000000 1.000000 0.500000 10.04167 0.02667 0.02667 = 0.08451 0.00000 0.00000 0.01334 O1 1 0.500000 0.500000 0.186141 10.25000 0.02146 0.02146 = 0.02995 0.00000 0.00000 0.01746 HKLF 4 REM mdo2pg_a.res in P6/mmm REM wR2 = 0.0456, GooF = S = 1.347, Restrained GooF = 1.347 for all data REM R1 = 0.0169 for 131 Fo > 4sig(Fo) and 0.0173 for all 133 data REM 12 parameters refined using 0 restraints END WGHT 0.0165 0.5088 REM Highest difference peak 0.288, deepest hole -0.750, 1-sigma level 0.098 Q1 1 0.5776 0.4224 0.2296 10.50000 0.05 0.28 Q2 1 0.5000 0.5000 0.0936 10.25000 0.05 0.26 Q3 1 0.0000 0.0000 0.1649 10.08333 0.05 0.25 Q4 1 0.5000 0.5000 0.2662 10.25000 0.05 0.24 Q5 1 0.1709 1.0000 0.5000 10.25000 0.05 0.20 ; _shelx_res_checksum 54838 _shelx_hkl_file ; 0 0 -2 6828.18 173.49 0 0 -2 7117.12 179.47 0 0 2 6791.91 179.41 0 0 -2 6882.76 181.82 0 0 2 6777.05 181.45 0 0 2 6600.92 173.58 0 0 -3 1618.50 54.41 0 0 3 1671.23 55.19 0 0 -3 1655.99 56.68 0 0 -3 1727.98 48.52 0 0 3 1701.45 56.91 0 0 4 2599.04 79.47 0 0 -4 2507.48 79.64 0 0 -4 2373.28 69.26 0 0 -4 2441.14 80.90 0 0 4 2598.85 79.06 0 0 4 2500.90 79.72 0 0 -5 2359.06 77.32 0 0 5 2218.55 73.89 0 0 -5 2197.08 74.14 0 0 -5 2161.26 63.56 0 0 -5 2166.90 73.54 0 0 5 2124.84 73.95 0 0 -6 803.01 28.82 0 0 6 758.00 36.95 0 0 -6 743.21 31.04 0 0 -6 811.71 37.34 0 0 -7 1842.18 68.69 0 0 -7 1985.91 59.50 0 0 -7 1828.87 62.24 0 0 7 2085.50 71.71 0 0 8 857.97 41.36 0 0 -8 823.83 40.31 0 0 -8 855.92 31.99 0 0 -9 370.78 25.87 0 0 9 429.50 28.12 0 0 10 1228.04 53.90 0 0 -10 1098.03 51.42 0 0 11 44.11 10.22 0 0 -11 28.33 8.68 0 0 -12 271.17 23.25 -1 1 0 1291.10 34.64 0 1 0 1316.53 35.96 1 -1 0 1309.54 35.81 -1 0 0 1342.72 36.77 0 -1 0 1287.12 34.20 -1 0 0 1459.21 43.61 1 -1 0 1280.07 35.19 1 -1 0 1384.66 36.71 -1 1 0 1422.36 36.88 -1 1 0 1273.25 34.44 -1 1 0 1311.06 37.25 1 0 0 1323.42 35.94 -1 0 0 1257.22 38.04 -1 0 0 1144.95 35.98 -1 1 1 109.13 6.72 -1 0 1 118.20 5.55 1 -1 -1 111.15 5.75 -1 0 1 115.78 6.57 0 1 1 120.05 6.65 -1 0 1 120.79 7.55 1 0 1 122.45 5.48 1 -1 1 112.51 5.53 -1 1 -1 100.98 5.51 -1 1 -1 115.96 6.34 -1 0 -1 110.45 5.24 0 1 -1 128.53 7.35 0 1 1 115.33 5.51 -1 0 -1 128.01 9.98 -1 0 -1 120.89 6.46 1 0 -1 112.35 6.70 1 0 1 113.85 5.34 0 -1 1 122.47 5.44 -1 1 1 124.09 9.51 1 0 -1 124.98 6.30 -1 1 2 4940.00 125.73 -1 1 2 4609.77 137.56 1 0 -2 4981.18 129.95 0 1 2 4834.97 128.15 0 -1 2 4783.81 125.03 -1 0 -2 4898.67 127.64 -1 0 -2 4647.70 125.11 -1 1 2 4960.37 131.51 -1 0 2 4772.53 128.55 -1 1 -2 4885.75 127.21 -1 0 -2 4830.85 124.68 1 0 2 4821.50 125.16 1 0 2 4860.56 123.67 0 1 -2 5185.03 131.66 -1 0 2 4711.90 123.53 0 1 -2 4791.24 124.70 1 -1 2 4686.31 125.79 -1 1 -2 4853.91 124.71 1 -1 -2 4959.46 125.60 -1 0 -2 4899.71 124.95 -1 0 3 452.49 21.17 0 -1 3 462.59 18.75 0 1 3 430.30 18.86 1 -1 3 430.24 20.05 1 -1 3 463.57 20.70 -1 0 -3 433.68 18.31 -1 1 3 470.88 18.44 -1 1 -3 447.20 19.58 -1 1 3 486.35 28.39 0 1 -3 479.70 23.14 1 0 3 425.81 17.94 -1 0 3 430.01 22.28 -1 1 -3 489.24 20.98 1 -1 -3 476.53 18.14 0 1 3 428.85 19.80 1 0 -3 514.55 23.09 -1 1 3 477.74 23.82 1 0 3 442.87 18.12 1 -1 3 451.55 19.70 -1 0 -3 484.63 20.12 -1 1 3 431.61 15.00 -1 0 -3 473.57 19.43 -1 0 -3 504.65 23.31 0 -1 -3 490.35 15.86 0 1 -3 477.24 18.18 1 0 -4 1.35 4.17 0 1 -4 2.61 4.16 1 0 4 3.61 2.63 -1 0 -4 2.58 3.04 -1 1 -4 8.65 3.33 -1 0 -4 1.98 2.44 -1 1 4 1.17 5.27 -1 1 -4 9.09 4.37 -1 1 -4 -3.16 3.40 -1 0 -4 17.96 4.84 0 -1 4 1.64 1.83 1 -1 -4 -0.90 2.74 -1 0 -4 2.05 3.15 0 1 4 2.85 2.38 -1 1 4 1.90 2.51 0 -1 4 1.59 3.12 -1 1 4 4.84 2.77 1 -1 4 0.14 2.22 1 -1 4 2.25 3.00 -1 0 4 0.68 2.39 1 -1 4 5.21 3.44 -1 0 4 5.75 4.68 0 -1 -4 3.65 2.63 0 1 -4 0.98 2.33 1 -1 4 2.93 2.85 1 0 4 5.41 2.82 0 1 4 2.59 4.32 -1 1 5 928.69 37.91 0 1 -5 885.68 43.88 0 -1 5 846.58 37.30 1 0 -5 902.82 42.89 1 -1 5 871.82 37.16 1 -1 -5 936.24 35.66 1 -1 5 852.00 34.63 0 1 -5 932.92 37.19 0 -1 5 819.20 29.46 0 -1 -5 900.32 33.89 -1 0 -5 961.07 39.24 -1 1 -5 920.40 37.34 -1 0 5 820.05 39.32 1 0 5 968.26 39.86 -1 0 -5 958.06 37.34 -1 1 5 910.35 43.27 -1 0 -5 956.22 38.89 -1 1 -5 842.04 37.53 0 1 5 966.26 46.25 0 -1 -5 917.80 34.48 0 1 5 1010.17 39.70 1 0 5 898.12 37.40 0 1 -5 847.22 41.77 0 -1 -5 844.64 38.23 1 -1 5 993.64 40.51 -1 1 6 13.24 5.94 -1 0 -6 5.26 5.11 1 -1 6 6.90 5.27 0 1 6 14.53 7.52 0 -1 -6 9.35 3.44 -1 0 6 0.67 4.81 1 -1 -6 5.65 5.50 0 1 -6 2.60 4.95 -1 0 -6 10.94 4.17 1 -1 -6 10.86 2.67 0 -1 -6 12.43 6.39 -1 1 -6 7.34 4.01 0 -1 6 7.72 4.31 -1 1 -6 9.37 5.07 0 -1 -6 5.14 3.51 1 -1 -6 9.45 5.24 1 0 -6 5.42 1.83 0 -1 6 17.15 4.04 0 1 -6 10.48 7.19 1 0 -6 10.76 6.15 0 -1 -7 309.13 19.33 0 -1 -7 321.98 19.01 -1 0 -7 321.89 23.07 0 1 7 344.96 26.16 1 -1 7 312.55 21.87 -1 1 7 340.13 25.41 1 0 -7 286.00 13.82 -1 0 -7 342.57 23.83 0 -1 -7 354.89 26.40 -1 1 -7 312.40 24.68 -1 0 7 335.71 26.19 0 -1 7 349.35 15.96 1 -1 -7 340.10 26.50 1 -1 -7 375.58 23.57 1 -1 -7 349.42 15.02 0 1 -7 322.95 25.36 0 -1 7 338.68 22.83 0 1 -7 371.48 26.78 1 0 -7 335.51 25.41 -1 0 -8 445.07 29.26 0 -1 -8 414.32 23.52 -1 1 -8 434.21 29.12 1 0 -8 490.36 30.32 -1 1 -8 434.18 31.17 1 -1 -8 420.36 26.45 0 1 -8 420.91 29.80 1 0 -8 371.64 16.92 -1 0 8 422.09 29.36 0 -1 8 405.53 26.18 -1 0 -8 437.32 27.36 0 -1 -8 481.85 32.44 0 1 8 451.57 30.11 -1 1 8 480.51 31.07 -1 1 9 145.51 17.42 0 -1 9 150.59 16.12 1 -1 -9 141.71 15.18 1 0 -9 128.95 16.36 -1 1 -9 150.05 17.99 -1 0 -9 146.86 16.41 0 1 -9 128.64 16.72 -1 0 9 177.08 19.16 0 -1 -9 149.99 19.30 0 -1 -9 125.12 13.09 -1 1 -10 105.16 15.99 -1 0 10 94.09 14.84 -1 0 -10 116.73 14.21 0 -1 10 137.67 15.70 0 -1 -10 131.00 13.51 1 -1 -10 116.40 14.33 -1 1 10 123.99 16.57 1 0 -10 131.96 16.57 0 1 -10 135.55 17.91 1 0 -11 4.57 6.35 -1 0 11 -7.17 6.22 -1 1 11 1.29 5.49 1 0 11 -4.26 7.43 0 -1 11 10.14 6.35 0 1 -11 5.49 6.64 0 -1 -11 16.69 6.49 1 -1 -11 8.12 6.39 -1 1 -11 -0.59 6.11 -1 0 -11 6.73 5.71 1 -1 -12 104.34 14.10 -1 0 12 90.80 15.40 1 0 -12 93.61 15.03 1 0 12 122.56 18.13 -1 1 12 113.11 16.73 0 -1 12 133.33 16.45 -1 1 -12 80.16 14.30 0 1 -12 79.93 14.44 0 1 -13 11.07 7.77 -1 0 13 10.99 7.03 -1 1 -13 13.94 8.06 1 0 -13 8.62 6.11 1 -2 0 8590.36 231.76 -2 1 0 8517.10 234.36 -1 -1 0 9093.44 226.06 1 -2 0 9066.29 227.99 2 -1 0 9407.50 229.06 -1 2 0 9182.67 229.58 -1 2 0 9241.14 227.91 -2 1 0 9229.34 228.48 -1 2 0 9999.00 228.38 2 -1 0 9313.75 228.04 -1 -1 0 8544.59 231.13 1 1 0 9067.33 227.45 -1 -1 0 9349.72 227.81 -2 1 0 9267.53 228.09 -1 2 1 799.81 26.55 -1 -1 -1 815.28 21.52 -2 1 -1 816.87 26.61 2 -1 -1 783.14 26.93 1 1 1 798.42 23.49 1 1 1 756.12 22.80 -2 1 -1 779.25 21.28 -2 1 1 778.38 27.92 2 -1 -1 765.56 30.96 1 1 -1 869.87 32.94 -2 1 -1 837.37 33.55 1 -2 1 810.31 24.47 1 1 1 784.66 25.90 -1 -1 -1 857.71 25.14 1 -2 1 796.71 25.24 -2 1 1 769.27 30.04 -1 2 1 797.96 24.53 -1 -1 1 862.02 33.00 -1 2 1 791.16 26.61 1 -2 -1 750.02 27.06 1 -2 -1 869.85 34.19 -1 -1 -1 817.91 26.29 2 -1 1 756.16 26.45 2 -1 -1 795.88 27.35 -1 -1 1 823.68 28.41 -2 1 -1 806.25 25.28 1 1 -1 793.02 28.80 -1 2 -1 790.89 27.69 -2 1 -1 818.96 25.30 -1 -1 1 759.80 26.66 2 -1 -2 1875.39 59.35 -1 2 2 2051.38 58.37 -1 2 2 1965.54 62.89 -1 -1 -2 1889.63 50.52 -1 -1 2 1922.91 56.50 1 -2 -2 2140.03 70.72 -1 2 -2 1959.75 58.70 -2 1 2 1990.99 64.75 1 1 2 1891.41 50.09 -2 1 -2 1921.18 50.77 -1 -1 2 1958.69 62.09 1 1 2 1900.62 56.55 2 -1 2 1972.12 54.53 1 1 -2 1896.30 56.09 -2 1 -2 1922.77 54.14 1 -2 -2 1972.18 53.19 -2 1 -2 1934.21 56.53 2 -1 -2 1981.37 57.39 -2 1 -2 2007.48 66.28 -2 1 2 1989.34 60.86 -2 1 -2 2004.07 56.95 1 -2 2 1955.24 49.97 1 1 -2 1921.90 63.10 -1 2 2 1907.12 52.64 -1 -1 -2 1936.04 56.40 -1 -1 -2 1916.88 56.21 1 1 2 1831.93 55.88 1 1 -2 2014.66 67.41 -1 -1 -3 4406.03 111.77 -1 -1 -3 4590.49 126.72 2 -1 -3 4448.78 118.86 -1 -1 3 4440.21 120.28 1 1 -3 4628.57 120.50 2 -1 3 4292.65 113.65 -2 1 -3 4327.36 117.06 -1 2 -3 4184.69 122.57 -2 1 3 4697.88 132.95 -2 1 -3 4457.93 117.77 1 1 3 4427.79 116.75 1 1 -3 4395.61 133.66 -1 -1 -3 4358.02 120.05 -1 2 3 4418.76 115.17 1 1 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121.17 -2 1 -5 3758.94 111.42 -1 2 -5 3664.96 116.35 -2 1 -5 4074.29 112.21 2 -1 5 4000.36 119.51 -1 2 5 3884.98 107.80 -1 2 5 3787.22 125.53 -1 -1 5 3846.75 114.04 2 -1 5 3845.39 117.55 -2 1 -5 3664.69 110.32 -1 2 5 4067.37 110.05 1 -2 5 3832.15 109.20 -1 2 -5 3955.85 105.87 1 1 -5 4143.67 129.80 -2 1 5 3696.00 122.01 1 1 6 152.57 16.51 1 1 -6 185.94 19.86 -1 2 -6 167.12 12.05 -1 -1 -6 180.23 12.38 2 -1 6 157.29 17.36 1 -2 -6 165.74 11.18 -2 1 -6 166.96 14.74 -1 2 -6 168.62 16.66 2 -1 6 165.42 15.78 1 -2 -6 154.78 17.32 -1 -1 -6 158.05 14.71 -1 2 6 172.75 18.73 2 -1 6 187.23 14.92 2 -1 -6 178.76 15.89 1 -2 6 145.92 12.13 -1 -1 6 153.98 15.00 -2 1 6 187.83 19.74 1 1 6 147.08 12.94 2 -1 7 2171.09 72.77 1 -2 7 2031.35 66.53 2 -1 7 2029.61 81.13 -1 2 -7 1948.30 76.38 -2 1 7 2134.46 84.79 1 1 -7 1881.57 77.34 2 -1 -7 2030.76 74.03 1 1 7 2061.84 80.53 -1 -1 -7 1912.59 72.61 -2 1 -7 1941.18 73.20 1 -2 -7 1999.42 63.38 -1 -1 7 1908.91 73.34 -1 2 7 1974.25 77.87 -1 -1 -7 1905.74 63.15 1 -2 -7 2143.22 82.30 2 -1 -8 357.42 26.28 1 -2 -8 279.13 26.08 -2 1 -8 307.14 23.61 1 -2 -8 309.05 19.26 -1 2 -8 318.71 27.39 -1 2 8 292.34 25.43 2 -1 8 321.71 30.28 1 -2 8 265.49 18.93 -2 1 8 321.30 27.88 1 -2 8 314.24 19.34 -1 -1 -8 300.27 18.32 -1 2 -8 286.43 27.47 -1 -1 -8 307.09 25.76 -1 -1 8 276.45 24.65 1 1 -8 275.44 25.14 1 1 8 320.01 29.62 -2 1 9 233.06 24.05 1 1 9 194.88 23.58 1 -2 -9 213.25 17.09 -1 2 -9 223.38 23.86 -1 2 -9 221.71 24.09 1 -2 9 248.97 17.05 -1 -1 -9 215.51 15.86 -1 -1 9 214.31 21.92 1 -2 9 261.50 18.90 1 1 -9 201.84 21.94 -1 2 9 221.97 23.05 2 -1 -9 212.69 20.76 -1 -1 -9 220.69 22.84 2 -1 9 205.06 24.28 1 -2 -9 209.31 23.52 -1 2 10 776.34 44.23 1 -2 -10 690.41 34.39 1 1 10 725.82 46.18 -2 1 -10 731.00 43.31 2 -1 -10 680.55 39.60 -1 2 -10 727.85 45.11 -1 -1 10 749.60 42.66 -1 -1 -10 726.92 44.55 2 -1 10 765.64 47.62 1 -2 -10 753.66 47.27 -2 1 10 718.98 44.34 -1 2 -10 703.99 44.13 1 1 -10 717.11 42.98 -1 -1 -11 11.27 8.18 2 -1 -11 9.63 6.96 -1 -1 11 -5.69 7.07 1 1 11 13.63 9.18 -2 1 11 0.56 6.39 -2 1 -11 3.50 5.77 2 -1 11 -1.38 6.82 -1 2 -11 -6.47 8.41 1 1 -11 5.55 7.51 1 1 -12 220.61 24.39 -1 2 -12 231.15 25.08 -1 -1 12 246.69 24.51 2 -1 12 251.42 26.59 1 1 12 261.94 27.33 2 -1 -12 256.05 23.73 -2 1 12 219.18 24.91 -2 0 0 50.42 5.49 2 0 0 45.22 4.98 -2 2 0 50.23 5.42 2 -2 0 56.29 5.62 -2 0 0 42.10 5.46 -2 2 0 41.74 3.45 -2 2 0 43.31 6.09 -2 0 0 45.94 4.65 2 -2 0 42.66 4.11 -2 0 0 53.50 8.40 0 -2 0 40.00 4.13 0 -2 0 39.90 3.18 -2 2 0 36.97 3.20 0 2 0 49.51 5.09 2 -2 0 37.08 4.25 -2 2 -1 559.38 19.29 2 -2 1 511.90 15.84 -2 2 1 542.36 20.08 -2 0 -1 555.12 21.00 2 -2 -1 531.13 20.26 -2 0 1 510.97 20.20 -2 2 1 528.60 19.80 0 -2 -1 553.97 18.06 -2 0 -1 568.54 25.22 2 -2 -1 538.05 22.16 -2 0 -1 608.96 30.40 -2 2 -1 526.40 18.16 -2 0 -1 536.39 19.19 2 0 1 502.12 18.78 2 0 -1 523.53 20.83 2 -2 1 533.89 16.67 0 -2 1 529.36 20.52 -2 0 -1 517.55 18.35 0 2 1 518.07 21.00 -2 0 1 531.47 25.34 0 2 -1 509.02 21.39 0 2 1 541.41 19.19 -2 2 -1 537.58 20.91 -2 2 1 535.48 26.56 -2 0 1 557.44 21.82 0 2 1 529.31 17.29 2 -2 -1 511.98 22.74 2 -2 1 516.40 17.51 -2 2 -2 1114.23 37.17 -2 0 2 1084.42 38.20 -2 0 -2 1138.78 30.55 -2 0 2 1176.51 39.20 0 2 -2 1114.24 40.13 0 2 2 1130.23 34.38 -2 2 2 1130.96 48.31 2 -2 2 1166.86 37.72 0 2 2 1142.17 38.14 -2 0 -2 1112.31 33.98 2 -2 -2 1128.31 43.44 2 0 -2 1081.60 38.35 2 -2 -2 1147.21 43.65 -2 0 -2 1223.67 48.25 0 2 2 1146.67 34.31 -2 2 2 1110.87 35.64 2 -2 2 1057.70 34.47 2 -2 -2 1135.92 36.03 -2 0 -2 1203.20 37.89 -2 0 2 1164.18 42.86 0 -2 2 1221.20 39.51 -2 2 2 1135.35 38.51 0 -2 2 1098.51 34.07 -2 0 -2 1238.13 45.43 -2 0 -2 1166.93 34.69 2 0 2 1086.09 34.15 2 -2 2 1086.03 30.30 2 0 3 2010.43 53.44 2 -2 3 1964.25 59.78 0 2 -3 1998.07 66.63 -2 2 -3 2280.44 55.92 0 2 3 2171.57 64.38 2 0 -3 1998.89 64.53 2 0 3 2072.01 58.10 0 -2 3 1971.42 57.56 0 2 3 1908.38 59.38 -2 2 -3 1974.92 52.01 -2 2 3 2192.48 79.42 -2 0 -3 1948.38 57.75 -2 0 -3 2050.25 57.65 -2 0 3 2016.22 57.67 -2 0 3 2196.79 71.62 2 -2 3 2000.54 57.38 2 -2 -3 2001.85 59.38 -2 2 3 2010.39 64.91 -2 2 3 2046.82 59.35 -2 0 -3 1993.35 55.90 -2 2 -3 1853.41 60.77 -2 0 3 1890.00 62.96 2 -2 -4 4.63 6.09 -2 2 -4 5.47 2.29 2 -2 4 2.29 4.04 -2 0 4 5.94 4.37 -2 2 -4 4.62 3.73 2 0 4 9.06 3.00 0 2 -4 13.63 5.91 -2 0 -4 4.45 2.55 2 -2 4 7.56 2.96 -2 0 -4 5.24 3.38 2 0 -4 4.91 4.53 2 -2 4 3.46 3.39 2 0 4 19.48 2.73 0 2 4 1.88 3.52 -2 0 -4 8.21 2.99 0 -2 4 7.05 3.27 2 -2 -4 5.74 3.11 -2 2 4 -1.39 6.07 0 2 -4 7.00 2.49 -2 0 5 1767.28 65.10 2 0 5 1853.84 55.68 2 -2 -5 1805.59 58.11 -2 0 -5 1891.68 59.73 -2 2 -5 1652.38 61.09 2 0 5 1936.81 65.38 0 2 5 1771.15 63.70 2 -2 5 1901.62 59.71 2 0 -5 1758.80 66.84 2 -2 5 1901.72 64.36 0 -2 5 1716.96 58.73 0 -2 -5 1796.43 48.74 -2 0 -5 1926.77 57.23 0 2 5 1792.58 61.19 0 2 -5 1799.29 75.24 2 0 5 1815.08 58.37 0 2 -5 1780.82 68.93 2 -2 -5 1756.57 71.44 0 2 -5 2009.29 57.80 2 -2 5 1887.02 65.47 -2 2 5 1840.60 73.92 0 -2 -5 1796.02 63.16 -2 2 5 1808.94 51.85 -2 2 -5 1797.74 56.17 2 0 6 140.41 12.09 2 0 -6 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367.72 33.97 -6 4 5 363.26 36.40 4 2 -5 355.62 30.60 -4 6 5 344.41 28.01 -2 6 5 339.42 25.96 -2 -4 6 4.47 6.31 -4 -2 6 12.26 7.93 -6 2 6 6.34 7.47 4 2 6 30.61 10.03 2 4 6 8.79 5.85 6 -2 6 17.87 7.80 6 -4 6 20.57 7.70 -4 6 6 20.94 7.97 -2 6 6 9.67 6.04 -6 4 6 12.90 11.11 -6 4 -6 23.65 7.55 -4 6 -6 19.10 9.71 -2 6 6 6.68 6.06 -2 6 -6 8.30 7.82 6 -4 -6 22.15 9.22 2 4 -6 -1.88 9.93 6 -4 6 5.01 10.20 4 -6 6 27.54 10.49 6 -2 -6 14.78 9.46 4 -6 -6 15.90 10.42 2 -6 -6 24.69 10.62 -4 -2 -6 13.39 6.36 -2 -4 -6 21.93 8.37 4 2 -6 13.40 8.16 2 -6 6 8.67 5.30 -2 -4 7 126.77 17.14 -4 -2 7 106.55 17.94 -6 2 7 105.00 20.72 4 2 7 123.23 18.05 6 -2 7 91.93 16.54 2 4 7 122.61 15.76 6 -4 7 134.51 17.24 -4 6 7 135.37 18.85 6 -4 -7 148.23 20.02 -6 4 7 64.74 17.29 -2 6 7 133.48 17.24 -4 6 -7 122.23 19.23 -2 6 -7 132.87 22.32 2 4 -7 104.49 21.91 6 -4 7 148.18 23.28 4 -6 7 93.84 16.92 2 -6 7 119.11 17.36 6 -2 -7 114.95 19.37 -2 6 -7 98.61 21.54 4 -6 -7 96.95 20.98 2 -6 -7 99.16 18.40 4 2 -7 107.37 20.31 -4 -2 -7 117.98 15.70 -2 -4 -7 127.23 18.07 6 -4 -8 33.80 11.27 -4 -2 8 6.55 7.96 -4 6 8 20.40 10.15 2 4 8 31.32 10.39 6 -4 8 19.57 8.77 4 -6 8 24.26 10.07 4 -6 -8 18.39 9.68 -5 6 0 236.85 21.69 -1 6 0 231.52 21.71 5 1 0 219.32 17.25 6 -1 0 210.19 18.82 5 -6 0 250.34 29.66 -1 -5 0 250.60 19.44 6 -5 0 224.59 29.69 -5 -1 0 225.96 21.30 -6 1 0 217.97 21.35 1 -6 0 237.97 20.99 -1 -5 0 211.35 19.82 -5 -1 0 230.48 18.35 -6 5 0 257.22 20.88 -1 -5 1 14.34 5.64 -5 -1 -1 14.32 7.88 -5 -1 1 9.19 7.32 -6 1 -1 21.13 7.71 -6 1 1 20.16 8.15 -6 5 1 7.48 5.04 -5 6 1 16.05 7.12 -6 5 -1 16.11 7.24 -5 6 -1 10.45 7.27 -1 6 1 17.53 7.30 -1 6 -1 29.29 8.72 1 5 1 6.46 7.06 6 -1 -1 12.39 5.94 1 5 -1 8.84 6.98 6 -5 1 25.03 13.15 6 -5 -1 -8.78 12.28 5 1 1 7.18 4.84 5 -6 1 18.97 11.38 5 -6 -1 23.26 13.92 6 -1 1 15.18 6.09 -1 6 -1 15.88 7.46 5 1 -1 7.55 4.92 1 -6 -1 13.15 6.95 -1 -5 -1 11.87 6.29 1 -6 1 12.88 6.32 -1 -5 1 18.44 7.22 -5 -1 -1 17.42 5.69 -5 -1 1 11.93 5.73 -6 5 -2 366.74 26.18 -5 6 -2 408.21 29.38 -1 6 2 411.80 28.14 -1 6 -2 409.39 31.25 5 1 -2 383.13 26.27 1 5 -2 423.79 34.92 6 -1 -2 396.65 27.72 1 5 2 392.71 32.87 6 -5 2 410.13 38.17 6 -5 -2 390.62 42.19 5 -6 2 433.54 37.19 5 -6 -2 404.27 40.43 -5 -1 -2 372.35 27.81 -1 6 -2 469.79 43.19 -1 -5 2 402.98 24.73 5 1 2 406.71 22.33 -6 1 -2 388.52 28.39 -5 -1 2 410.79 30.10 -6 1 2 357.75 29.54 1 -6 -2 359.96 27.94 -1 -5 -2 344.16 26.35 6 -1 2 398.60 25.79 1 5 -2 419.98 28.44 -5 -1 -2 386.21 23.46 1 -6 2 378.31 26.75 -1 -5 2 378.40 28.02 6 -5 -2 397.01 28.36 -6 5 2 433.78 35.20 -6 5 2 377.77 27.31 -5 6 2 411.73 29.47 -5 -1 -3 118.55 15.88 -6 1 -3 117.39 15.49 -1 -5 3 81.07 10.86 -5 -1 3 103.25 15.79 -6 1 3 109.73 17.06 -6 5 3 79.63 13.06 -5 6 3 85.73 14.26 -6 5 -3 76.27 12.31 -1 6 3 85.50 12.37 -5 6 -3 69.96 12.87 -6 5 3 93.22 17.50 1 5 -3 101.69 15.94 1 5 3 110.92 18.03 -1 6 -3 75.20 14.07 1 5 -3 116.22 19.50 5 1 -3 89.72 13.45 6 -5 3 90.89 18.93 6 -5 -3 92.44 20.55 5 -6 3 110.81 19.20 5 -6 -3 74.51 16.56 -1 6 -3 113.91 21.99 1 -6 -3 87.33 14.29 -1 -5 -3 103.53 14.66 -5 -1 -3 82.47 10.66 1 -6 3 85.92 13.36 -1 -5 3 105.81 15.33 6 -1 -3 121.36 15.84 6 -5 -3 87.28 13.39 -6 1 -4 13.48 6.89 -1 -5 4 9.38 5.69 -5 -1 4 10.54 8.92 6 -5 -4 3.33 5.00 -6 1 4 9.00 8.19 -6 5 4 13.01 7.83 -5 6 4 4.60 6.58 1 5 -4 -4.07 7.85 5 1 -4 9.48 7.23 -6 5 -4 5.61 5.38 -5 6 -4 5.57 5.67 -6 5 4 3.08 7.62 1 5 4 8.10 8.82 -1 6 -4 5.81 7.11 1 5 -4 18.99 10.02 -5 6 4 12.71 6.91 6 -5 4 29.24 14.17 6 -5 -4 11.86 10.70 5 -6 4 -3.82 9.74 6 -1 -4 4.18 7.51 5 -6 -4 8.26 8.35 1 -6 -4 25.73 9.49 -1 6 -4 31.62 14.91 -1 -5 -4 4.33 6.36 -5 -1 -4 5.68 5.17 1 -6 4 8.15 6.41 -1 -5 4 7.54 5.70 -5 -1 -4 -4.25 6.79 -6 1 -5 134.59 17.77 -6 5 -5 161.67 18.15 -5 -1 5 136.81 19.60 -6 1 5 125.60 20.16 -6 5 5 119.81 17.32 -5 6 5 117.17 17.10 5 1 -5 128.63 18.84 1 5 -5 103.17 20.98 -5 6 -5 155.07 19.31 -6 5 5 147.22 21.73 1 5 5 132.52 19.77 -1 6 5 137.43 18.62 -1 6 -5 138.86 20.99 1 5 -5 149.39 24.37 -5 6 5 113.04 17.77 6 -5 5 162.72 24.43 5 -6 5 151.20 21.98 6 -1 -5 131.67 18.54 5 -6 -5 113.07 20.01 6 -5 -5 142.16 17.96 1 -6 -5 135.86 18.66 -1 -5 -5 143.96 18.34 -1 6 -5 123.20 22.76 1 -6 5 137.61 17.42 -1 -5 5 117.83 17.72 -5 -1 -5 164.11 20.02 -6 1 -6 11.42 9.06 -5 -1 6 4.87 7.91 -6 1 6 -3.51 8.80 5 1 -6 -8.43 9.63 -5 6 6 0.20 6.59 1 5 -6 -6.76 10.64 6 -5 -6 1.27 5.08 -6 5 -6 4.54 5.85 1 5 6 11.77 9.19 -5 6 -6 5.02 6.06 -6 5 6 5.63 8.36 -1 6 6 0.17 6.39 -1 6 -6 0.27 8.51 1 5 -6 5.72 9.81 -5 6 6 7.76 6.39 6 -5 6 0.98 6.97 5 -6 6 -6.24 9.07 6 -1 -6 -0.49 7.04 5 -6 -6 -17.55 9.30 1 -6 -6 -2.08 7.26 -1 -5 -6 8.25 6.38 1 -6 6 -5.72 7.18 -1 -5 6 -8.75 8.00 -1 6 -6 -4.83 8.39 1 5 -7 68.48 19.31 -1 6 7 78.30 14.84 -6 5 -7 68.34 13.59 -6 5 7 86.13 17.01 -5 6 -7 81.68 15.66 1 5 -7 62.70 16.58 -5 6 7 45.45 13.10 5 -6 7 75.86 16.13 5 -6 -7 83.08 18.51 1 -6 7 54.00 12.29 6 -5 -7 63.85 13.63 -1 6 -7 93.66 19.91 -6 6 0 1437.69 64.02 0 6 0 1621.32 70.96 6 0 0 1407.95 58.71 6 -6 0 1451.63 82.28 0 -6 0 1493.64 57.80 -6 0 0 1578.52 68.30 0 -6 0 1616.07 65.99 0 -6 1 61.32 9.73 -6 0 -1 57.24 13.30 -6 0 1 52.53 12.61 6 0 -1 38.04 9.42 6 0 1 45.51 9.02 -6 6 1 44.02 10.22 -6 6 -1 61.33 12.25 0 6 -1 55.86 12.19 6 -6 1 55.14 16.73 6 -6 -1 39.86 15.21 0 -6 -1 54.87 10.74 0 -6 1 57.79 11.99 -6 0 1 56.06 9.52 -6 6 -2 515.30 34.59 0 6 -2 558.42 41.07 6 0 -2 544.84 33.85 0 6 2 543.87 40.09 6 -6 2 591.00 47.04 6 -6 -2 586.90 52.24 -6 0 -2 558.87 36.83 -6 0 2 578.93 39.20 6 0 2 601.17 31.62 0 -6 -2 591.60 36.79 0 -6 2 519.97 34.52 -6 0 2 544.73 31.56 -6 6 2 536.30 35.62 -6 6 -3 280.72 24.91 0 6 -3 253.26 28.00 6 0 -3 265.75 24.44 0 6 3 250.37 26.65 6 -6 3 272.94 31.29 6 -6 -3 340.78 42.13 -6 0 -3 290.59 26.04 0 -6 -3 268.25 25.06 -6 0 3 280.95 27.75 0 -6 3 300.46 25.70 -6 6 3 252.10 24.63 -6 0 -4 169.78 20.83 -6 6 -4 205.18 21.84 0 6 -4 196.66 28.44 6 0 -4 212.56 22.74 0 6 4 156.84 21.76 0 6 -4 166.76 24.10 6 -6 4 153.93 23.71 6 -6 -4 182.15 29.51 -6 0 4 244.13 26.30 0 -6 -4 137.88 18.95 0 -6 4 159.82 19.72 -6 6 4 174.75 21.31 -6 6 -5 378.15 31.08 0 6 -5 323.23 37.00 6 0 -5 369.17 32.34 0 6 -5 396.69 38.20 0 6 5 451.78 36.28 -6 0 -5 358.60 31.59 0 -6 5 395.63 32.19 -6 0 -6 51.33 13.66 0 6 -6 49.69 17.95 -6 6 -6 70.36 14.21 -6 6 6 79.01 16.64 0 6 -6 64.11 17.54 6 -6 -6 74.76 13.97 -3 -4 0 123.85 16.01 -4 -3 0 150.96 17.86 -4 7 0 163.04 19.41 -7 3 0 165.65 20.98 -3 7 0 150.98 18.85 3 4 0 154.87 24.26 7 -4 0 128.95 17.29 7 -3 0 161.57 26.84 7 -4 0 143.53 29.33 7 -3 0 161.30 18.54 -4 -3 0 148.84 17.09 3 -7 0 152.47 18.01 -3 -4 0 136.83 16.90 -7 4 0 141.21 15.46 -4 -3 -1 7.11 5.67 -3 -4 1 19.03 8.31 -4 -3 1 9.27 7.51 7 -4 -1 26.82 8.94 -7 3 -1 5.56 6.61 -7 3 1 17.09 8.84 -7 4 1 10.35 8.14 -7 3 1 12.34 5.90 -7 4 1 4.42 4.29 -7 4 -1 12.72 5.78 -4 7 1 4.49 5.58 -3 7 1 13.22 7.10 -4 7 -1 20.22 8.14 -3 7 -1 6.14 7.50 3 4 1 8.14 8.98 3 4 -1 12.54 8.53 7 -3 -1 26.13 12.68 7 -3 1 33.60 18.29 7 -4 1 -4.97 14.67 7 -4 -1 0.43 11.20 4 -7 -1 17.09 8.63 3 -7 -1 21.35 8.47 3 -7 1 9.88 6.00 -3 -4 -1 3.07 5.36 -4 -3 -1 14.27 6.60 -3 -4 1 9.96 7.11 -4 -3 1 19.07 8.37 7 -3 -1 25.73 8.60 7 -3 1 10.83 7.25 -3 -4 -1 8.62 6.47 -4 7 2 248.33 24.33 -7 4 -2 242.71 19.79 -3 7 2 265.04 24.48 -4 7 -2 280.95 26.39 -3 7 -2 289.06 27.10 3 4 2 245.13 29.78 3 4 -2 243.23 30.71 7 -4 -2 320.95 35.79 7 -3 2 302.40 37.52 -3 -4 -2 252.30 23.21 7 -4 2 219.32 33.63 -4 -3 -2 229.21 22.45 7 -3 -2 259.04 24.28 -3 -4 2 237.26 21.92 -4 -3 2 286.95 24.71 7 -4 -2 230.06 23.08 4 -7 -2 228.51 23.98 3 -7 -2 264.35 24.83 3 -7 2 278.74 23.43 -3 -4 -2 249.07 22.75 -4 -3 -2 271.01 22.70 -7 3 2 296.02 29.47 -3 -4 2 254.14 24.07 -4 -3 2 269.59 23.97 -7 4 2 278.96 30.53 -7 3 2 264.08 21.51 -7 4 2 229.47 21.15 -3 -4 3 56.12 11.05 -4 -3 3 77.01 13.57 4 3 -3 70.81 12.22 -7 3 3 81.06 16.72 -7 4 3 103.42 20.09 -7 4 3 78.37 13.25 -4 7 3 82.51 14.83 -3 7 3 112.30 16.15 -4 7 -3 72.59 14.28 -3 7 -3 83.69 15.94 3 4 -3 102.61 20.44 7 -3 3 51.80 18.04 7 -4 3 81.79 21.18 7 -4 -3 82.54 14.79 7 -3 -3 72.28 14.19 4 -7 -3 45.42 11.50 3 -7 -3 85.01 14.99 -3 -4 -3 115.48 15.76 -4 -3 -3 56.19 11.30 -3 -4 3 93.58 14.93 -4 -3 3 90.00 14.45 -4 -3 -3 83.62 13.93 4 3 -4 15.38 8.69 -3 -4 4 15.30 7.45 -4 -3 4 -9.97 8.34 -7 3 4 23.17 9.99 -7 4 4 6.55 6.05 -7 4 4 8.33 10.81 -4 7 4 4.79 6.92 -3 7 4 18.57 8.47 -4 7 -4 18.91 10.52 -3 7 -4 14.47 8.51 7 -3 4 -25.22 15.68 7 -4 4 30.48 17.25 7 -3 -4 3.44 6.05 4 -7 4 14.63 9.99 3 4 -4 8.77 7.14 4 -7 -4 -4.24 6.32 3 -7 -4 4.91 7.86 -3 -4 -4 -3.10 6.16 -4 -3 -4 7.23 6.00 -3 -4 4 5.17 7.53 -4 -3 4 11.36 8.03 7 -4 -4 -4.57 6.52 -3 -4 5 96.25 15.26 -4 -3 5 107.75 16.67 -7 3 5 112.30 21.36 -7 4 5 120.70 22.51 -4 7 5 118.51 17.64 -3 7 5 107.66 16.75 4 -7 5 134.51 21.17 3 4 -5 89.81 16.80 4 -7 -5 140.97 21.61 3 -7 -5 108.12 18.45 -3 -4 -5 120.51 16.88 -4 -3 -5 116.56 16.00 4 3 -5 102.26 17.14 -3 -4 6 1.16 5.88 -3 7 6 -5.14 6.18 -3 7 6 15.83 7.80 3 4 -6 0.90 8.92 4 -7 -6 24.39 12.06 -4 -3 -6 -5.21 6.51 -5 7 0 902.00 49.16 -2 7 0 892.32 49.76 2 5 0 915.90 57.95 7 -5 0 958.65 71.69 -2 -5 0 890.03 44.80 -5 -2 0 802.87 46.19 7 -2 0 862.38 45.41 2 -7 0 828.92 46.33 -7 2 0 860.13 49.78 -2 -5 0 901.39 47.04 -5 -2 0 885.16 43.94 -7 5 0 875.46 44.53 -2 -5 1 74.79 12.13 7 -2 -1 98.95 14.83 -5 -2 -1 71.67 13.22 -5 -2 1 65.66 13.44 -7 2 -1 86.84 14.98 -7 2 1 83.01 15.48 -7 5 1 83.31 13.47 -7 5 -1 60.32 11.02 -5 7 1 62.58 12.86 -5 7 -1 77.26 14.10 7 -2 1 68.77 12.25 -2 7 1 59.43 12.81 -2 7 -1 100.76 16.48 2 5 1 95.57 18.46 2 5 -1 82.64 18.87 7 -5 1 59.06 20.13 7 -5 -1 116.26 26.66 5 -7 1 98.10 21.40 2 -7 -1 70.94 13.94 2 -7 1 81.55 13.78 -2 -5 -1 80.09 14.05 -5 -2 -1 89.92 12.83 -2 -5 1 68.89 12.86 -5 -2 1 93.13 14.09 -2 -5 -1 67.84 12.39 -5 7 2 325.73 28.39 -7 5 -2 381.95 27.11 -5 7 -2 325.10 28.47 -2 7 2 324.62 28.01 -2 7 -2 327.88 30.08 5 2 -2 359.48 25.66 2 5 2 321.53 33.06 2 5 -2 322.23 34.83 7 -5 -2 362.59 41.77 7 -2 -2 384.39 29.61 5 -7 2 411.82 39.00 7 -5 2 291.44 37.38 -5 -2 -2 276.74 26.02 -2 -5 2 358.95 26.23 -5 -2 2 316.91 28.40 -7 2 -2 334.47 28.34 2 -7 -2 333.30 28.65 2 -7 2 316.64 26.67 -2 -5 -2 337.44 27.47 -7 2 2 372.37 32.30 -5 -2 -2 360.77 25.37 -2 -5 2 350.86 28.61 7 -5 -2 368.80 29.51 -5 -2 2 347.63 26.98 -7 5 2 335.87 27.05 -7 5 -3 358.68 26.89 -2 7 3 390.62 30.30 -5 7 -3 399.97 32.35 5 2 -3 389.39 28.78 -2 7 -3 393.19 33.91 2 5 3 402.99 37.41 2 5 -3 400.11 39.52 7 -2 -3 376.84 30.95 7 -5 3 352.20 39.42 7 -5 -3 431.17 41.23 5 -7 3 428.48 39.25 -2 7 -3 390.36 40.85 -5 -2 -3 365.88 30.16 -2 -5 3 380.49 27.63 -7 2 -3 377.85 30.21 -5 -2 3 372.89 30.97 2 -7 -3 417.79 32.62 -2 -5 -3 361.45 29.26 -5 -2 -3 401.19 27.31 7 -5 -3 376.72 30.69 2 -7 3 363.25 28.42 -7 2 3 425.72 36.33 -2 -5 3 383.42 31.00 -5 -2 3 411.71 30.78 -7 5 3 384.60 29.89 -5 7 3 394.94 31.52 -7 5 -4 156.04 17.71 -2 -5 4 142.40 16.83 -7 2 4 144.00 22.55 -7 5 4 135.29 18.55 -7 5 4 193.46 28.25 2 5 -4 129.99 23.60 5 2 -4 139.27 18.64 -2 7 -4 144.45 21.92 7 -5 -4 119.71 17.75 -2 7 -4 114.50 22.92 2 -7 -4 133.25 19.03 2 -7 4 151.64 18.13 5 2 -5 445.32 35.46 -2 7 -5 401.47 41.72 2 5 -5 484.10 39.27 -7 5 5 515.22 45.47 -7 1 0 134.10 19.09 -7 6 0 131.60 16.99 7 -6 0 107.04 23.93 7 -1 0 85.55 13.19 1 -7 0 107.05 16.05 -1 -6 0 118.44 15.06 -1 -6 1 -4.23 5.70 -7 1 -1 1.41 6.47 -7 1 1 16.16 9.34 6 1 -1 15.45 6.94 -7 6 1 0.18 6.96 -7 6 -1 -1.60 5.58 -1 7 -1 12.37 8.48 1 6 -1 11.58 9.51 7 -6 -1 15.66 11.30 7 -1 1 -1.40 5.83 6 -7 -1 -8.27 13.93 7 -1 -1 7.88 6.51 1 -7 -1 16.65 8.82 1 -7 1 7.05 6.90 -6 -1 1 10.51 5.55 -1 -6 -1 11.27 6.57 -7 6 -2 188.13 20.47 6 1 -2 187.37 19.51 1 6 -2 157.93 24.74 -1 7 -2 199.65 24.70 7 -1 -2 188.70 20.95 7 -6 -2 261.64 39.62 6 -7 -2 155.62 29.35 -7 1 -2 216.78 23.88 1 -7 2 193.43 21.53 -6 -1 2 191.94 19.42 -7 1 -3 56.43 12.79 -7 6 -3 49.74 11.35 -1 7 -3 49.94 13.84 7 -6 -3 59.13 18.12 6 -7 -3 37.18 18.30 6 1 -3 56.49 11.90 1 -7 3 60.30 12.62 -6 -1 3 40.83 10.40 -7 1 -4 -0.43 6.29 0 0 0 0.00 0.00 TITL mdo2pg in P6/mmm REM P6/mmm (#191 in standard setting) CELL 0.71073 5.225546 5.225546 8.847943 90.0000 90.0000 120.0000 ZERR 1.00 0.000170 0.000170 0.000593 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 O Cl K As UNIT 6.00 1.00 1.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 33084 _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 1.188 _oxdiff_exptl_absorpt_empirical_full_min 0.880 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' '-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 0.333333 0.666667 0.29528(7) 0.0165(2) Uani 1 6 d S T P . . K1 K 0.000000 0.000000 0.000000 0.0361(8) Uani 1 24 d S T P . . Cl1 Cl 0.000000 1.000000 0.500000 0.0460(12) Uani 1 24 d S T P . . O1 O 0.500000 0.500000 0.1861(4) 0.0213(8) Uani 1 4 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 0.0124(3) 0.0124(3) 0.0248(4) 0.000 0.000 0.00620(13) K1 0.0366(12) 0.0366(12) 0.0351(18) 0.000 0.000 0.0183(6) Cl1 0.0267(12) 0.0267(12) 0.085(3) 0.000 0.000 0.0133(6) O1 0.0215(14) 0.0215(14) 0.0299(18) 0.000 0.000 0.0175(16) 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' 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' As As 0.0499 2.0058 '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 1 0 0.0726 -1 1 0 0.0855 1 -1 0 0.0931 0 0 1 0.0242 0 0 -1 0.0242 1 0 0 0.1104 -1 0 0 0.1181 0 -1 0 0.0650 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 93.67(14) 3_565 2_665 ? O1 As1 O1 93.67(14) 2_665 . ? O1 As1 O1 93.67(14) 3_565 . ? As1 O1 As1 114.7(2) . 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 1.791(2) 3_565 ? As1 O1 1.791(2) . ? As1 O1 1.791(2) 2_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 -133.04(8) 3_565 . . 4_665 ? O1 As1 O1 As1 133.04(8) 2_665 . . 4_665 ? 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 1.0001 0.0000 -0.0232 -0.1483 0.0447 -1.0001 1.0002 0.0001 0.0264 -0.1172 -0.1007 1.0001 -1.0002 -0.0001 -0.0264 0.1172 0.1007 0.0000 -0.0000 1.0001 0.0761 -0.0044 0.0250 -0.0000 0.0000 -1.0001 -0.0761 0.0044 -0.0250 1.0001 -0.0001 -0.0000 -0.0496 -0.0311 0.1454 -1.0001 0.0001 0.0000 0.0496 0.0311 -0.1454 -0.0000 -1.0001 -0.0000 0.0232 0.1483 -0.0447