#------------------------------------------------------------------------------ #$Date: 2024-11-21 01:10:52 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296021 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573224.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_1573224 loop_ _publ_author_name 'Sumida, Akifumi' 'Saeki, Akinori' 'Matsuo, Kyohei' 'Naka, Kensuke' 'Imoto, Hiroaki' _publ_section_title ; Dithienoarsinines: Stable and Planer \p-Extended Arsabenzenes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06590E _journal_year 2024 _chemical_formula_moiety 'C9 H5 As S2' _chemical_formula_sum 'C9 H5 As S2' _chemical_formula_weight 252.17 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-07 _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _audit_update_record ; 2024-09-20 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.093(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.5045(11) _cell_length_b 6.2032(5) _cell_length_c 13.9819(13) _cell_measurement_reflns_used 1511 _cell_measurement_temperature 197.15 _cell_measurement_theta_max 30.8270 _cell_measurement_theta_min 3.0180 _cell_volume 890.86(15) _computing_cell_refinement 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 197.15 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 -64.00 117.80 0.30 2.50 -- 30.00 54.00 30.00 606 2 \w -69.00 -44.70 0.30 2.50 -- 30.00 54.00 150.00 81 ; _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini (JP)' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0648103000 _diffrn_orient_matrix_UB_12 -0.0179741000 _diffrn_orient_matrix_UB_13 0.0053023000 _diffrn_orient_matrix_UB_21 0.0182321000 _diffrn_orient_matrix_UB_22 0.0284146000 _diffrn_orient_matrix_UB_23 0.0502031000 _diffrn_orient_matrix_UB_31 -0.0153254000 _diffrn_orient_matrix_UB_32 0.1092992000 _diffrn_orient_matrix_UB_33 -0.0120500000 _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 0.0203 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 3148 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.980 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.216 _exptl_absorpt_correction_T_max 0.476 _exptl_absorpt_correction_T_min 0.261 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023) 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 yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.880 _exptl_crystal_description plate _exptl_crystal_F_000 496 _exptl_crystal_size_max 0.848 _exptl_crystal_size_mid 0.236 _exptl_crystal_size_min 0.192 _refine_diff_density_max 0.992 _refine_diff_density_min -0.809 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1822 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0422 _refine_ls_R_factor_gt 0.0363 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.3054P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.1018 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1607 _reflns_number_total 1822 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 3a_a.res in P2(1)/n 3a.res created by SHELXL-2018/3 at 16:05:27 on 07-Jan-2024 REM Old TITL 3a in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.086, Rweak 0.071, Alpha 0.021 REM 0.516 for 181 systematic absences, Orientation as input REM Formula found by SHELXT: C9 S2 As CELL 0.71073 10.5045 6.2032 13.9819 90 102.093 90 ZERR 4 0.0011 0.0005 0.0013 0 0.01 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H As S UNIT 36 20 4 8 L.S. 20 PLAN 1 SIZE 0.19 0.24 0.85 TEMP -76 BOND list 4 fmap 2 acta OMIT 1 0 1 REM REM REM WGHT 0.062000 0.305400 FVAR 0.39005 AS1 3 0.521317 0.178403 0.602744 11.00000 0.03049 0.02348 = 0.03071 -0.00530 0.00533 -0.00696 S2 4 0.717215 0.282564 0.465790 11.00000 0.03529 0.03722 = 0.03077 -0.00290 0.00910 -0.00359 S1 4 0.385659 0.310730 0.773823 11.00000 0.02995 0.03625 = 0.03904 -0.00396 0.01037 -0.00552 C4 1 0.699327 0.546983 0.606531 11.00000 0.02220 0.02337 = 0.02714 0.00600 -0.00294 0.00151 C3 1 0.660443 0.644992 0.686509 11.00000 0.02061 0.02297 = 0.03092 0.00145 -0.00540 -0.00048 AFIX 43 H3 2 0.701047 0.776331 0.711106 11.00000 -1.20000 AFIX 0 C1 1 0.498664 0.362188 0.702955 11.00000 0.02214 0.02466 = 0.02750 0.00097 0.00233 0.00216 C2 1 0.565327 0.558955 0.731427 11.00000 0.02210 0.02289 = 0.02882 -0.00126 -0.00224 -0.00014 C5 1 0.647260 0.348569 0.564063 11.00000 0.02339 0.02892 = 0.02382 0.00361 0.00133 0.00267 C7 1 0.520305 0.658327 0.811870 11.00000 0.03064 0.03314 = 0.04186 -0.00909 0.00622 0.00333 AFIX 43 H7 2 0.553695 0.790579 0.841045 11.00000 -1.20000 AFIX 0 C9 1 0.794549 0.636060 0.555965 11.00000 0.02863 0.02831 = 0.03506 0.00687 0.00140 -0.00571 AFIX 43 H9 2 0.838866 0.768372 0.573465 11.00000 -1.20000 AFIX 0 C6 1 0.426843 0.545131 0.841057 11.00000 0.03706 0.03976 = 0.04029 -0.00864 0.01018 0.00392 AFIX 43 H6 2 0.387192 0.588494 0.893108 11.00000 -1.20000 AFIX 0 C8 1 0.813279 0.511011 0.481629 11.00000 0.02812 0.04021 = 0.03751 0.00934 0.00539 -0.00544 AFIX 43 H8 2 0.873435 0.544954 0.441733 11.00000 -1.20000 AFIX 0 HKLF 4 REM 3a_a.res in P2(1)/n REM wR2 = 0.1018, GooF = S = 1.079, Restrained GooF = 1.079 for all data REM R1 = 0.0363 for 1607 Fo > 4sig(Fo) and 0.0422 for all 1822 data REM 109 parameters refined using 0 restraints END WGHT 0.0620 0.3054 REM Highest difference peak 0.992, deepest hole -0.809, 1-sigma level 0.128 Q1 1 0.4833 0.3194 0.6484 11.00000 0.05 0.99 REM The information below was added by Olex2. REM REM R1 = 0.0363 for 1607 Fo > 4sig(Fo) and 0.0422 for all 3340 data REM 109 parameters refined using n/a restraints REM Highest difference peak 0.99, deepest hole -0.81 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0422 REM R1_gt = 0.0363 REM wR_ref = 0.1018 REM GOOF = 1.079 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 3340 REM Reflections_gt = 1607 REM Parameters = 109 REM Hole = -0.81 REM Peak = 0.99 REM Flack = n/a ; _cod_data_source_file d4sc06590e2.cif _cod_data_source_block 3a _cod_database_code 1573224 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C9H5AsS2 _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_max 0.501 _shelx_estimated_absorpt_t_min 0.124 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C7(H7), C9(H9), C6(H6), C8(H8) ; _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 1.564 _oxdiff_exptl_absorpt_empirical_full_min 0.701 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.52132(3) 0.17840(5) 0.60274(2) 0.02838(16) Uani 1 1 d . . . . . S2 S 0.71722(10) 0.28256(16) 0.46579(7) 0.0341(2) Uani 1 1 d . . . . . S1 S 0.38566(10) 0.31073(14) 0.77382(7) 0.0346(2) Uani 1 1 d . . . . . C4 C 0.6993(3) 0.5470(5) 0.6065(2) 0.0254(7) Uani 1 1 d . . . . . C3 C 0.6604(3) 0.6450(5) 0.6865(2) 0.0264(7) Uani 1 1 d . . . . . H3 H 0.701047 0.776331 0.711106 0.032 Uiso 1 1 calc R U . . . C1 C 0.4987(3) 0.3622(5) 0.7030(2) 0.0252(7) Uani 1 1 d . . . . . C2 C 0.5653(3) 0.5590(5) 0.7314(2) 0.0257(7) Uani 1 1 d . . . . . C5 C 0.6473(3) 0.3486(5) 0.5641(2) 0.0259(7) Uani 1 1 d . . . . . C7 C 0.5203(4) 0.6583(6) 0.8119(3) 0.0354(8) Uani 1 1 d . . . . . H7 H 0.553695 0.790579 0.841045 0.042 Uiso 1 1 calc R U . . . C9 C 0.7945(3) 0.6361(6) 0.5560(2) 0.0314(8) Uani 1 1 d . . . . . H9 H 0.838866 0.768372 0.573465 0.038 Uiso 1 1 calc R U . . . C6 C 0.4268(4) 0.5451(6) 0.8411(3) 0.0387(8) Uani 1 1 d . . . . . H6 H 0.387192 0.588494 0.893108 0.046 Uiso 1 1 calc R U . . . C8 C 0.8133(3) 0.5110(6) 0.4816(3) 0.0355(8) Uani 1 1 d . . . . . H8 H 0.873435 0.544954 0.441733 0.043 Uiso 1 1 calc R U . . . 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 0.0305(2) 0.0235(2) 0.0307(2) -0.00530(12) 0.00533(16) -0.00696(13) S2 0.0353(5) 0.0372(5) 0.0308(4) -0.0029(4) 0.0091(4) -0.0036(4) S1 0.0300(5) 0.0362(5) 0.0390(5) -0.0040(4) 0.0104(4) -0.0055(4) C4 0.0222(16) 0.0234(15) 0.0271(15) 0.0060(13) -0.0029(12) 0.0015(13) C3 0.0206(16) 0.0230(15) 0.0309(16) 0.0015(13) -0.0054(13) -0.0005(13) C1 0.0221(16) 0.0247(15) 0.0275(15) 0.0010(13) 0.0023(13) 0.0022(13) C2 0.0221(16) 0.0229(15) 0.0288(15) -0.0013(12) -0.0022(12) -0.0001(13) C5 0.0234(16) 0.0289(17) 0.0238(15) 0.0036(13) 0.0013(13) 0.0027(13) C7 0.031(2) 0.033(2) 0.042(2) -0.0091(15) 0.0062(16) 0.0033(15) C9 0.0286(19) 0.0283(17) 0.0351(18) 0.0069(14) 0.0014(15) -0.0057(14) C6 0.037(2) 0.040(2) 0.0403(19) -0.0086(17) 0.0102(16) 0.0039(17) C8 0.0281(18) 0.040(2) 0.0375(18) 0.0093(16) 0.0054(14) -0.0054(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -2 15.87 0.79 0 0 2 20.94 0.71 0 0 -3 0.99 0.31 0 0 -4 22.2 1.24 0 0 -5 -0.07 0.34 0 0 -6 875.32 18.07 0 0 -7 -0.1 0.45 0 0 -8 18.51 1.59 0 0 -9 0.21 0.54 0 0 -10 375.73 10.17 0 0 -11 0.1 0.59 0 0 -12 40.79 3.05 0 0 -13 -0.01 0.71 0 0 -14 287.32 9.85 0 0 -15 1.02 0.91 0 0 -16 122.77 6.5 0 0 -17 1.15 1.18 0 -1 0 1.17 0.17 0 1 0 0.85 0.18 0 1 -1 69.73 1.99 0 -1 -1 72.85 2.22 0 1 2 805.06 15.64 0 1 -2 822.34 15.85 0 -1 -2 807.21 15.43 0 -1 -2 804.51 15.99 0 -1 -3 435.23 9.35 0 -1 -3 422.55 8.7 0 1 -3 439.82 9.29 0 -1 -4 105.79 3.34 0 -1 -4 99.75 2.89 0 1 -4 105.42 3.33 0 -1 -5 249.03 6.08 0 1 -5 266.75 6.68 0 1 -6 1652.81 32.04 0 -1 -6 1608.25 31.37 0 1 -7 8.34 0.96 0 -1 -7 9.6 1.02 0 -1 -8 570.64 12.91 0 1 -8 559.12 13.36 0 1 -9 83.45 3.9 0 -1 -9 77.92 3.46 0 -1 -10 177.13 6 0 1 -10 180.27 6.49 0 1 -11 28.7 2.43 0 -1 -11 25.97 2.13 0 1 -12 329.24 10.16 0 -1 -12 312.8 9.47 0 -1 -13 0.46 0.84 0 1 -13 1.43 0.91 0 -1 -14 0.74 0.79 0 1 -14 2.66 1.22 0 -1 -15 26.61 2.62 0 1 -15 31.59 3.25 0 -1 -16 3.19 1.28 0 1 -16 1.95 1.11 0 -2 0 1853.59 35.46 0 2 0 1855.84 34.66 0 -2 -1 425.83 9 0 -2 -1 461.06 10 0 2 -1 434.95 9.36 0 -2 1 443.97 9.58 0 -2 -2 36.11 1.29 0 -2 -2 38.14 2 0 2 -2 33.74 1.67 0 2 -3 1533.01 29.7 0 -2 -3 1548.2 30.33 0 -2 -3 1511.09 29.22 0 -2 -4 3.7 0.46 0 -2 -4 4.09 0.77 0 2 -4 4.23 0.78 0 -2 -5 72.55 3.25 0 2 -5 72.03 3.09 0 -2 -5 68.89 2.36 0 -2 -6 281.76 7.91 0 2 -6 278.87 7.71 0 -2 -6 276.02 6.66 0 -2 -7 129.77 4 0 2 -7 128.56 4.8 0 2 -8 -0.21 0.65 0 -2 -8 0.12 0.38 0 2 -9 35.77 2.62 0 -2 -9 32.81 2.07 0 -2 -10 79.34 3.52 0 2 -10 83.77 4.24 0 2 -11 158.85 6.36 0 -2 -11 150.7 5.44 0 2 -12 33.33 2.93 0 -2 -12 31.03 2.33 0 -2 -13 209.41 7.35 0 2 -13 215.3 8.32 0 2 -14 75.64 4.75 0 -2 -14 77.98 4.3 0 2 -15 51.21 4.21 0 2 -16 50.85 4.27 0 -3 0 0.54 0.4 0 3 0 0.76 0.38 0 3 -1 292.06 7.45 0 -3 -1 308.46 8.32 0 -3 -1 312.82 7.28 0 -3 1 306.29 7.98 0 -3 2 1.89 0.54 0 -3 -2 1.81 0.36 0 -3 -2 2.1 0.6 0 3 -2 1.87 0.54 0 -3 -3 288.89 8.34 0 -3 -3 301.01 6.8 0 -3 3 288.87 7.42 0 3 -3 295.87 7.7 0 -3 -4 4.66 0.99 0 -3 -4 7.22 0.84 0 3 -4 4.92 0.89 0 -3 4 5.89 0.81 0 -3 -5 593.97 14.8 0 3 -5 593.58 13.98 0 -3 5 606.74 12.87 0 -3 -5 611.3 12.51 0 -3 6 212.8 5.39 0 -3 -6 212.27 7.27 0 3 -6 202.12 6.62 0 -3 -6 206.56 5.18 0 -3 -7 43.91 3.05 0 3 -7 46.67 2.86 0 -3 7 46.99 1.9 0 -3 -7 44.76 1.95 0 -3 -8 120.44 3.83 0 3 -8 125.04 5.11 0 -3 -9 1019 21.39 0 3 -9 1129.17 24.06 0 -3 -10 29.07 1.82 0 3 -10 33.68 2.68 0 3 -11 97.5 5.06 0 3 -12 6.67 1.42 0 3 -13 6.84 1.41 0 3 -14 1.09 1.15 0 3 -15 157.54 7.58 0 -4 0 37.11 2.57 0 4 0 34.67 2.01 0 -4 -1 8.24 1.31 0 -4 1 8.35 1.25 0 -4 -1 6.12 0.88 0 4 -1 7.2 0.98 0 -4 -2 66.93 2.71 0 -4 2 72.71 3.5 0 -4 -2 64.58 3.74 0 4 -2 73.47 3.39 0 4 -3 1243.77 25.98 0 -4 -3 1226.55 24.28 0 -4 3 1228.35 25.71 0 -4 -3 1220.24 27.02 0 -4 -4 84.58 3.42 0 -4 -4 79.55 4.37 0 4 -4 79.29 3.9 0 -4 4 86.06 3.67 0 4 -5 11.16 1.49 0 -4 5 10.99 1.24 0 -4 -5 8.75 1.46 0 -4 6 26.94 1.86 0 4 -6 26.49 2.26 0 -4 -6 25.32 2.5 0 -4 -7 46.6 3.46 0 4 -7 43.44 3.04 0 -4 7 48.11 2.42 0 4 -8 16.95 1.94 0 4 -9 52.34 3.53 0 4 -10 27.2 2.63 0 4 -11 177.5 7.41 0 4 -12 -1 1.12 0 4 -13 150.11 7.24 0 4 -14 -0.95 1.45 0 -5 0 -1.38 0.92 0 -5 0 0.17 0.66 0 5 -1 77.21 3.64 0 -5 -1 70.71 4.2 0 -5 1 72.28 4.06 0 -5 -1 70.72 3.34 0 -5 -2 259.58 7.22 0 -5 2 273.02 8.76 0 -5 -2 266.05 9.31 0 5 -2 265.83 8.14 0 -5 -3 235.73 8.94 0 -5 3 256.03 8.35 0 -5 -4 94.2 5.28 0 5 -4 102.41 5.03 0 -5 4 102.07 4.66 0 -5 -5 155.54 7.18 0 5 -5 176.05 7.05 0 -5 5 173.73 6.25 0 -5 6 26.33 2.16 0 5 -6 28.09 2.72 0 -5 -6 26.48 2.85 0 5 -7 122.26 5.96 0 5 -8 87.82 5.17 0 5 -9 282.53 10.38 0 5 -10 30.9 3.12 0 5 -11 29.37 3.18 0 5 -12 90.61 5.83 0 5 -13 6.04 1.9 0 -6 0 531.21 15.46 0 -6 0 547.78 14.03 0 -6 1 13.71 1.94 0 -6 1 15.55 2.09 0 -6 -1 14.8 2.09 0 -6 -2 -0.66 0.94 0 6 -2 -0.27 0.94 0 -6 2 0.07 0.68 0 6 -3 193.89 7.34 0 -6 3 179.84 7.36 0 -6 -3 167.8 7.88 0 -6 -4 102.54 6.17 0 -6 4 113.71 5.62 0 6 -5 3.96 1.48 0 -6 5 3.74 1.15 0 -6 -5 3.99 1.23 0 6 -6 121.34 6.35 0 6 -7 8.13 1.92 0 6 -8 13.53 2.5 0 6 -9 1.04 1.22 0 6 -10 113.46 6.76 0 -7 0 -0.36 0.87 0 -7 -1 -0.8 1.39 0 -7 1 1.75 1.24 0 -7 2 136.52 6.91 0 7 -3 6.77 1.55 0 -7 3 6.33 1.57 0 7 -4 78.92 5.12 0 7 -5 2.42 1.46 0 7 -6 77.95 5.41 0 7 -7 26.22 3.42 1 0 -17 -0.06 1.32 1 0 -16 0.1 1.18 1 0 -15 258.21 9.88 1 0 -14 0.57 0.96 1 0 -13 250.47 8.95 1 0 -12 1.33 0.89 1 0 -11 117.23 5.29 1 0 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8 2 -10 63.85 5.27 8 -2 -10 67.77 5.27 8 2 -9 167.58 8.66 8 -2 -9 175 8.82 8 -2 -8 36.88 4.12 8 2 -8 41.54 4.01 8 2 -7 0.93 1.14 8 -2 -7 -0.22 1.11 8 2 -6 99.89 6.14 8 -2 -6 101.01 6.6 8 2 -5 11.16 2.14 8 -2 -5 9.36 1.93 8 2 -4 158.21 7.59 8 -2 -4 162.13 7.83 8 2 -3 208.62 8.77 8 -2 -3 197.18 8.58 8 2 -2 112.31 6.11 8 -2 -2 121.92 6.4 8 2 -1 436.75 13.9 8 -2 -1 410.85 13.25 8 2 0 321.48 11.16 8 -2 0 304.84 10.82 8 -2 1 58.88 4.22 8 2 1 61.74 4.39 8 -2 2 246.67 9.49 8 2 2 254.51 9.29 8 2 3 29.79 2.73 8 -2 3 28.99 3.24 8 -2 4 157.52 7.73 8 2 4 159.65 6.98 8 -2 5 181.55 8.47 8 2 5 170.13 7.11 8 -2 6 11.13 2.22 8 -2 7 34.56 3.86 8 -2 8 23.69 3.41 8 -2 9 32.12 3.89 8 -2 10 4.22 2.17 8 -3 -14 3.48 1.66 8 3 -14 3.87 2.14 8 -3 -13 78.66 6.03 8 3 -13 66.2 6 8 -3 -12 1.1 1.16 8 3 -12 -1.49 1.41 8 -3 -11 22.08 3.45 8 3 -11 29.04 3.81 8 -3 -10 48.71 4.73 8 3 -10 37.9 4.2 8 -3 -9 4.43 2.32 8 3 -9 1.88 1.85 8 3 -8 2 1.32 8 -3 -8 4.56 1.51 8 3 -7 467.7 16.17 8 -3 -7 522.73 17.4 8 -3 -6 4.27 1.63 8 3 -6 3.14 1.56 8 3 -5 188.24 9.06 8 -3 -5 202.96 9.22 8 3 -4 48.65 4.32 8 -3 -4 44.58 3.97 8 3 -3 47.74 4.32 8 -3 -3 46.51 4.04 8 3 -2 46.79 4.05 8 -3 -2 47.89 4 8 3 -1 71.24 5.25 8 -3 -1 65.09 4.63 8 -3 0 0.66 1.1 8 3 0 0.46 1.1 8 -3 1 12.83 2.13 8 3 1 13.49 2.18 8 -3 2 31.72 3.3 8 -3 3 299.22 11.3 8 -3 4 1.36 1.34 8 -3 5 7.67 1.95 8 -3 6 37.05 3.88 8 -3 7 126.97 7.64 8 -3 8 1.08 1.4 8 -3 9 52.79 5.07 8 -4 -12 0.8 1.76 8 4 -12 3.07 2.18 8 -4 -11 -0.41 1.79 8 4 -11 -0.4 1.55 8 4 -10 -2.61 2.04 8 -4 -10 -1.37 1.59 8 -4 -9 202.62 10.81 8 4 -9 196.97 10.01 8 4 -8 32.43 4.01 8 -4 -8 29.81 4.22 8 -4 -7 2.58 1.37 8 4 -7 6.35 1.97 8 -4 -6 6.69 2.02 8 4 -6 6.42 1.61 8 -4 -5 18.43 3.02 8 4 -5 17.96 2.74 8 -4 -4 0.11 1.18 8 4 -4 0.41 1.16 8 -4 -3 207.65 9.33 8 4 -3 214.2 8.62 8 4 -2 17.9 2.35 8 -4 -2 16.04 2.45 8 -4 -1 154.52 7.75 8 -4 0 10.4 2.08 8 -4 1 256.83 10.28 8 -4 2 30.09 3.33 8 -4 3 29.45 3.66 8 -4 4 3.13 1.57 8 -4 5 127.53 7.68 8 -4 6 14.68 2.7 8 -4 7 67.47 5.61 8 -4 8 26.44 3.58 8 5 -10 27.27 3.79 8 -5 -10 21.32 3.84 8 5 -9 4.65 2.39 8 -5 -9 5.03 2.66 8 -5 -8 6.87 2.36 8 5 -8 8.79 2.27 8 -5 -7 181.07 10.67 8 5 -7 188.05 8.92 8 -5 -6 25.26 3.87 8 5 -6 20.06 2.59 8 -5 -5 53.76 5.17 8 5 -5 52.17 4.22 8 -5 -4 29.84 3.74 8 -5 -3 24.09 3.39 8 -5 -2 5.4 1.88 8 -5 -1 68.04 5.41 8 -5 0 60.27 4.99 8 -5 1 21.47 2.94 8 -5 2 65.16 5.26 8 -5 3 90.82 6.45 8 -5 4 10.76 2.44 8 -5 5 5.11 2.01 8 -6 -5 2.04 1.74 8 -6 -4 16.06 3.34 8 -6 -3 7.09 2.54 8 -6 -2 26.7 3.72 8 -6 -1 29.35 3.94 8 -6 0 47.97 4.98 9 0 -14 -3.15 1.86 9 0 -13 2.49 1.36 9 0 -12 0.23 1.48 9 0 -11 186.47 9.11 9 0 -10 -1.65 1.39 9 0 -9 54.46 4.71 9 0 -8 -0.07 1.18 9 0 -7 2.87 1.47 9 0 -6 -0.76 1.32 9 0 -5 112.92 6.97 9 0 -4 -0.75 1.3 9 0 -3 621.15 18.95 9 0 -2 -1.3 1.38 9 0 -1 477.2 15.22 9 0 0 0.15 0.95 9 0 1 -0.37 0.98 9 0 2 -2.51 1.79 9 0 3 99 5.8 9 0 4 1.42 1.22 9 0 5 32.07 3.45 9 0 6 -0.89 1.1 9 0 7 97.68 5.97 9 0 8 0.09 1.17 9 0 9 14.88 2.64 9 1 -14 -1.16 1.42 9 -1 -14 0.45 1.35 9 -1 -13 3.37 1.66 9 1 -13 3.94 1.94 9 -1 -12 39.04 4.1 9 1 -12 47.8 4.71 9 -1 -11 39.84 4.02 9 1 -11 39.37 4.16 9 1 -10 -0.26 1.16 9 -1 -10 -0.17 1.09 9 1 -9 309.61 12.08 9 -1 -9 323.66 12.43 9 1 -8 53.75 4.48 9 -1 -8 51.62 4.67 9 1 -7 49.16 4.32 9 -1 -7 51.83 4.87 9 1 -6 81.82 5.5 9 -1 -6 70.54 5.69 9 1 -5 173.02 8.5 9 -1 -5 181 9.29 9 -1 -4 13.07 2.43 9 1 -4 12.49 2.33 9 -1 -3 2.25 1.31 9 1 -3 0.75 1.04 9 1 -2 128.05 7.12 9 -1 -2 133.38 7.22 9 1 -1 2.66 1.14 9 -1 -1 5.16 1.56 9 1 0 1.64 1.58 9 -1 0 5.33 1.69 9 1 1 674.5 18.76 9 -1 1 668.87 18.92 9 1 2 79.93 5.15 9 -1 2 77.04 5.13 9 -1 3 134.82 7.05 9 1 3 151.68 7.15 9 -1 4 32.01 3.42 9 1 4 31.84 3.18 9 -1 5 162.3 8.16 9 1 5 180.38 8.06 9 1 6 18.14 2.53 9 -1 6 21.18 2.93 9 -1 7 172.49 8.62 9 1 7 162.56 7.74 9 -1 8 21.1 3.07 9 -1 9 1.25 1.27 9 -2 -14 128.52 7.89 9 2 -14 139.16 8.7 9 -2 -13 0.2 1.51 9 2 -13 4.21 2.02 9 -2 -12 1.93 1.21 9 2 -12 3.65 1.67 9 -2 -11 52.28 4.79 9 2 -11 54.98 5.05 9 -2 -10 21.68 3.23 9 2 -10 21.54 3.23 9 -2 -9 43.74 4.49 9 2 -9 41.23 4.37 9 2 -8 71.56 5.6 9 -2 -8 61.32 5.65 9 2 -7 48.08 4.32 9 -2 -7 40.36 4.46 9 -2 -6 16.08 2.91 9 2 -6 21.8 2.87 9 -2 -5 15.2 2.67 9 2 -5 21.43 2.79 9 2 -4 245.65 10.16 9 -2 -4 261.82 10.88 9 2 -3 252.76 10.23 9 -2 -3 264.94 10.8 9 2 -2 18.79 2.62 9 -2 -2 18.18 2.63 9 2 -1 188.62 8.66 9 -2 -1 195.83 8.77 9 2 0 164.07 8.19 9 -2 0 183.36 8.38 9 2 1 1.51 1.26 9 -2 1 1.2 1.3 9 2 2 5.34 1.57 9 -2 2 7.17 1.66 9 2 3 20.5 2.61 9 -2 3 22.13 2.89 9 2 4 12.68 2.34 9 -2 4 14.24 2.53 9 -2 5 29.29 3.6 9 -2 6 28.85 3.65 9 -2 7 63.07 5.28 9 -2 8 2.45 1.67 9 -2 9 9.95 2.49 9 -3 -13 2.42 1.9 9 3 -13 -2.6 1.84 9 -3 -12 206.86 10.26 9 3 -12 189.58 10.55 9 -3 -11 15.57 2.94 9 3 -11 10.98 2.78 9 -3 -10 30.99 4.13 9 3 -10 28.07 3.9 9 -3 -9 41.83 4.72 9 3 -9 34.98 4.19 9 3 -8 95.79 6.79 9 -3 -8 95.67 7.26 9 3 -7 58.92 5.36 9 -3 -7 53.63 5.34 9 3 -6 85.14 6.31 9 -3 -6 95.06 6.92 9 3 -5 0.29 1.29 9 -3 -5 -0.43 1.23 9 3 -4 34.54 3.66 9 -3 -4 34.81 3.81 9 3 -3 0.49 1.32 9 -3 -3 0.23 1.11 9 3 -2 361.13 12.68 9 -3 -2 335 12.55 9 3 -1 4.01 1.34 9 -3 -1 1.14 1.09 9 -3 0 3.41 1.18 9 3 0 2.19 1.12 9 -3 1 0.6 1.05 9 3 1 0.51 1.15 9 -3 2 17.22 2.61 9 -3 3 1.36 1.57 9 -3 4 220.83 10.12 9 -3 5 14.68 2.87 9 -3 6 30.88 3.76 9 -3 7 45.05 4.77 9 -3 8 32.46 4.31 9 -4 -11 4.64 2.31 9 4 -11 3.13 2.06 9 4 -10 9.09 2.48 9 -4 -10 7.64 2.43 9 4 -9 1.48 1.82 9 -4 -9 -2.39 2.12 9 -4 -8 150.53 9.84 9 4 -8 139.42 8.64 9 -4 -7 24.65 3.77 9 4 -7 20.73 3.33 9 -4 -6 168.05 9.67 9 4 -6 153.1 8.7 9 -4 -5 2.54 1.66 9 4 -5 7.3 2.12 9 -4 -4 149.39 8.28 9 4 -4 116.19 7.18 9 -4 -3 -1.5 1.33 9 4 -3 -2.92 1.77 9 -4 -2 14.3 2.68 9 -4 -1 8.38 1.86 9 -4 0 264.12 11.02 9 -4 1 60.85 4.98 9 -4 2 56.47 4.82 9 -4 3 21.3 3.09 9 -4 4 17.19 3.04 9 -4 5 4.31 2.23 9 -4 6 20.11 3.1 9 -5 -8 49.96 5.89 9 5 -8 48.01 4.96 9 -5 -7 23.52 3.88 9 5 -7 17.64 2.94 9 -5 -6 74.01 6.75 9 -5 -5 65.46 5.85 9 -5 -4 48.44 5.19 9 -5 -3 4.3 1.91 9 -5 -2 61.92 5.33 9 -5 -1 11.23 2.5 9 -5 0 6.49 1.95 9 -5 1 73.43 5.9 9 -5 2 15.37 2.79 9 -5 3 1.32 1.4 10 0 -13 -0.49 1.51 10 0 -12 1.4 1.37 10 0 -11 1.18 1.27 10 0 -10 35.39 3.86 10 0 -9 -2 1.51 10 0 -8 396.63 14.37 10 0 -7 -0.7 1.52 10 0 -6 292.43 12.43 10 0 -5 2.04 1.53 10 0 -4 48.41 5.03 10 0 -3 0.41 1.92 10 0 -2 137.22 7.98 10 0 -1 -0.21 1.57 10 0 0 154.43 8.25 10 0 1 -1.53 1.62 10 0 2 63.14 5 10 0 3 1.97 1.6 10 0 4 11.46 2.34 10 0 5 0.91 1.26 10 0 6 53.18 4.59 10 0 7 1.79 1.63 10 0 8 226.27 10.09 10 -1 -13 28.02 3.68 10 1 -13 28.25 3.83 10 1 -12 61.59 5.4 10 -1 -12 53.79 4.92 10 1 -11 24.12 3.5 10 -1 -11 26.98 3.57 10 1 -10 130.53 7.62 10 -1 -10 112.98 7.28 10 1 -9 -0.39 1.36 10 -1 -9 1.13 1.52 10 1 -8 35.93 3.98 10 -1 -8 32.48 4.18 10 1 -7 82.33 6.01 10 -1 -7 83.06 6.61 10 1 -6 0.34 1.16 10 -1 -6 2.05 1.34 10 -1 -5 31.19 4.09 10 1 -5 27.38 3.39 10 1 -4 71.31 5.62 10 -1 -4 75.19 6.22 10 -1 -3 2.87 1.3 10 1 -3 5.12 1.74 10 1 -2 164.76 8.76 10 -1 -2 178.79 9.16 10 1 -1 23.48 3.32 10 -1 -1 20.27 3.08 10 1 0 195.45 9.38 10 -1 0 198.67 9.4 10 1 1 75.05 5.68 10 -1 1 71.27 5.37 10 1 2 166.21 8.36 10 -1 2 157.61 8.18 10 -1 3 30.26 3.56 10 1 3 25.66 3.22 10 -1 4 135.45 7.64 10 1 4 149.67 7.74 10 -1 5 6.83 1.94 10 1 5 6.02 1.84 10 -1 6 99.18 6.76 10 1 6 100.95 6.49 10 -1 7 13.09 2.57 10 -1 8 1.28 1.74 10 -2 -12 0.9 1.26 10 2 -12 -0.64 1.55 10 2 -11 78.64 6.21 10 -2 -11 73.4 5.99 10 -2 -10 3.04 1.95 10 2 -10 2.35 1.49 10 2 -9 42.15 4.28 10 -2 -9 44.99 4.84 10 2 -8 138.84 7.86 10 -2 -8 123.19 8.26 10 2 -7 7.77 2.47 10 -2 -7 5.69 2.4 10 2 -6 101.78 6.38 10 -2 -6 104.2 7.6 10 2 -5 289.9 11.59 10 -2 -5 303.28 13.09 10 -2 -4 1.33 1.62 10 2 -4 2.88 1.14 10 2 -3 150.22 7.82 10 -2 -3 158.23 8.59 10 -2 -2 38.85 4.06 10 2 -2 37.32 3.84 10 2 -1 51.94 4.56 10 -2 -1 53.26 4.74 10 -2 0 43.17 4.26 10 2 0 37.09 3.98 10 -2 1 6.57 2.09 10 2 1 3.85 1.66 10 2 2 80.35 5.78 10 -2 2 81.32 5.8 10 2 3 54.46 4.67 10 -2 3 54.4 4.71 10 -2 4 6.56 2.23 10 -2 5 124.87 7.69 10 -2 6 2.68 1.42 10 -2 7 0.02 1.72 10 -3 -11 63.14 5.88 10 3 -11 52.61 5.5 10 -3 -10 8.69 2.47 10 3 -10 8.8 2.43 10 -3 -9 6.75 2.51 10 3 -9 5.97 1.86 10 3 -8 1.03 1.47 10 -3 -8 -1.99 1.89 10 3 -7 178.8 9.69 10 -3 -7 182.67 10.64 10 3 -6 51.69 4.85 10 -3 -6 52.78 5.55 10 3 -5 0.03 1.31 10 -3 -5 0.88 1.57 10 3 -4 31.68 3.83 10 -3 -4 30.04 3.82 10 3 -3 49.59 4.43 10 -3 -3 40.54 4.32 10 3 -2 17.85 2.83 10 -3 -2 19.42 2.91 10 3 -1 202.08 9.26 10 -3 -1 219.97 10.14 10 3 0 9.48 2.15 10 -3 0 13.57 2.6 10 -3 1 63.13 5.19 10 -3 2 46.22 4.43 10 -3 3 131.78 7.9 10 -3 4 0.46 1.4 10 -3 5 9.98 2.29 10 -3 6 12.43 3.09 10 4 -9 28.07 4.03 10 -4 -9 30.86 4.65 10 4 -8 0.04 1.9 10 -4 -8 1.38 2.28 10 -4 -7 3.9 2.66 10 4 -7 1.12 2.19 10 -4 -6 1.18 1.72 10 4 -6 3.32 2.05 10 -4 -5 244.82 11.68 10 4 -5 181.61 10.07 10 -4 -4 20.85 3.32 10 4 -4 18.35 3.29 10 -4 -3 124.23 7.84 10 -4 -2 3 1.76 10 -4 -1 41.25 4.36 10 -4 0 5.25 2.07 10 -4 1 23.56 3.42 10 -4 2 24.89 3.54 10 -4 3 0.96 1.59 10 -5 -3 5.98 1.86 10 -5 -2 1.9 1.81 11 0 -12 -2.71 1.6 11 0 -11 60.22 5.31 11 0 -10 2.4 1.61 11 0 -9 28.98 3.73 11 0 -8 0.55 1.47 11 0 -7 185.01 9.85 11 0 -6 -1.16 1.34 11 0 -5 173.96 9.8 11 0 -4 -0.63 2.12 11 0 -3 139.14 8.88 11 0 -2 -0.46 1.58 11 0 -1 9.6 2.54 11 0 0 -1.54 1.36 11 0 1 25.04 3.61 11 0 2 1.65 1.65 11 0 3 435.02 15.58 11 0 4 0.01 1.46 11 0 5 23.96 3.56 11 0 6 -0.79 1.41 11 -1 -12 20.65 3.36 11 1 -12 17.86 3.08 11 1 -11 7.12 2.19 11 -1 -11 4.28 2.1 11 1 -10 5.02 1.89 11 -1 -10 2.5 1.3 11 1 -9 98.89 6.69 11 -1 -9 96.19 7.03 11 1 -8 0.27 1.42 11 -1 -8 -0.48 1.62 11 1 -7 61.29 5.35 11 -1 -7 73.36 6.45 11 1 -6 7.89 2.43 11 -1 -6 7.11 2.43 11 -1 -5 31.55 4.42 11 1 -5 35.84 4.16 11 -1 -4 14.11 3.21 11 1 -4 8.96 2.22 11 1 -3 82.01 6.41 11 -1 -3 90.82 7.2 11 1 -2 84.35 6.49 11 -1 -2 87.66 6.8 11 1 -1 97.53 7.13 11 -1 -1 100.19 7.13 11 1 0 0.36 1.63 11 -1 0 1.72 1.38 11 1 1 168.58 9.18 11 -1 1 161.08 8.85 11 1 2 17.52 3.21 11 -1 2 14.86 3.04 11 1 3 20.2 3.23 11 -1 3 20.86 3.25 11 -1 4 3.07 1.77 11 1 4 3.54 1.9 11 -1 5 0.12 1.71 11 1 5 3.5 2.11 11 -1 6 -2.99 1.66 11 -2 -11 29.26 4.17 11 2 -11 21.04 3.58 11 2 -10 68.82 5.71 11 -2 -10 68.81 6.16 11 2 -9 9.67 2.3 11 -2 -9 9.38 2.67 11 2 -8 9 2.18 11 -2 -8 13.84 3.15 11 2 -7 51.03 4.77 11 -2 -7 48.42 5.74 11 -2 -6 53.74 5.9 11 2 -6 54.43 4.91 11 -2 -5 28.94 4.22 11 2 -5 25.93 3.49 11 2 -4 78.33 5.78 11 -2 -4 90.42 7.1 11 -2 -3 12.74 2.71 11 2 -3 15.89 2.72 11 -2 -2 9.76 2.44 11 2 -2 10.09 2.13 11 -2 -1 0.57 1.41 11 2 -1 0.15 1.36 11 2 0 171.83 9.15 11 -2 0 184.32 9.64 11 -2 1 1.77 1.54 11 2 1 1.88 1.66 11 2 2 1.55 1.77 11 -2 2 1.69 1.5 11 -2 3 48.66 4.93 11 -2 4 15.8 2.66 11 -2 5 2.68 1.81 11 -3 -9 0.52 1.96 11 3 -9 2.69 1.54 11 -3 -8 21.37 4.02 11 3 -8 17.42 3.11 11 -3 -7 10.53 2.99 11 3 -7 10.32 2.54 11 3 -6 98.63 7.06 11 -3 -6 103.4 8.31 11 3 -5 14.94 2.58 11 -3 -5 16.45 3.07 11 3 -4 42.11 4.33 11 -3 -4 40.24 4.72 11 3 -3 3.63 1.38 11 -3 -3 1.57 1.61 11 3 -2 176.09 8.8 11 -3 -2 179.07 9.73 11 -3 -1 8.41 2.16 11 -3 0 1.36 1.35 11 -3 1 42.43 4.46 11 -3 2 77.29 6.26 11 -3 3 21.22 3.56 11 -4 -6 71.69 7.03 11 -4 -5 47.43 5.59 11 -4 -4 9.76 2.56 11 -4 -3 11.79 2.98 11 -4 -2 24.26 3.6 11 -4 -1 8.73 2.78 12 0 -10 134.85 8.52 12 0 -9 4.3 2.17 12 0 -8 108.29 7.65 12 0 -7 -0.87 1.91 12 0 -6 -0.64 1.98 12 0 -5 -0.43 1.8 12 0 -4 20.01 3.86 12 0 -3 0.67 1.63 12 0 -2 55.97 6.19 12 0 -1 -1.48 2.14 12 0 0 25.85 4.11 12 0 1 -1.76 1.85 12 0 2 137.12 8.72 12 0 3 0.26 1.58 12 1 -9 18.22 3.09 12 -1 -9 27.73 4.19 12 1 -8 17.72 3.09 12 -1 -8 19.46 3.53 12 1 -7 14.67 2.86 12 -1 -7 14.89 3.48 12 1 -6 129.5 8.28 12 -1 -6 148.91 9.85 12 -1 -5 -2.86 2.37 12 1 -5 1.47 1.39 12 1 -4 163.41 9.46 12 -1 -4 174.36 10.99 12 -1 -3 15.04 3.63 12 1 -3 11.86 2.76 12 -1 -2 1.67 2.05 12 1 -2 3.69 2.25 12 1 -1 30.26 4.22 12 -1 -1 26.7 3.99 12 1 0 3.81 2.17 12 -1 0 3.62 1.66 12 1 1 9.2 2.65 12 -1 1 6.49 2.47 12 1 2 20.95 3.53 12 -1 2 25.43 3.75 12 1 3 -1.73 1.97 12 -1 3 1.85 1.83 12 2 -8 26.3 3.71 12 -2 -8 26.29 4.52 12 2 -7 0.94 1.52 12 -2 -7 0.8 1.74 12 -2 -6 1.48 2.14 12 2 -6 2.22 1.78 12 2 -5 104.86 7.26 12 -2 -5 116.04 9.19 12 -2 -4 3.62 2.04 12 2 -4 3.08 1.65 12 -2 -3 38.98 5.01 12 2 -3 25.69 3.53 12 -2 -2 44.71 5.02 12 2 -2 41.64 4.55 12 -2 -1 30.91 4.17 12 2 -1 24.9 3.54 12 -2 0 14.34 3.14 12 2 0 7.76 2.4 12 -2 1 49.47 5.15 12 -2 2 32.82 4.34 12 3 -5 1.07 1.64 12 -3 -5 -0.71 1.79 12 3 -4 42.54 4.63 12 -3 -4 58.29 6.24 12 -3 -3 160.98 9.86 12 -3 -2 -1.27 1.61 13 0 -6 3.31 2.23 13 0 -5 52.88 6.26 13 0 -4 -1.21 2.28 13 0 -3 88.26 7.97 13 0 -2 -0.24 2.18 13 -1 -4 1.84 2.53 13 1 -4 3.93 2.01 13 -1 -3 64.42 6.94 13 1 -3 51.66 5.58 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 2 0.1257 -1 0 -2 0.1092 0 -1 0 0.3986 0 1 0 0.4491 1 1 2 0.2334 -1 -2 -2 0.3667 1 -1 2 0.2917 1 0 -1 0.1303 -1 0 1 0.0619 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 C5 As1 C1 94.72(15) . . ? C8 S2 C5 92.17(17) . . ? C1 S1 C6 91.87(18) . . ? C3 C4 C5 123.7(3) . . ? C3 C4 C9 124.6(3) . . ? C5 C4 C9 111.7(3) . . ? C2 C3 C4 123.2(3) . . ? S1 C1 As1 122.04(18) . . ? C2 C1 As1 127.1(3) . . ? C2 C1 S1 110.8(2) . . ? C3 C2 C1 124.1(3) . . ? C3 C2 C7 124.7(3) . . ? C1 C2 C7 111.2(3) . . ? S2 C5 As1 122.74(19) . . ? C4 C5 As1 127.1(3) . . ? C4 C5 S2 110.1(2) . . ? C6 C7 C2 113.2(3) . . ? C8 C9 C4 112.6(3) . . ? C7 C6 S1 112.9(3) . . ? C9 C8 S2 113.4(3) . . ? 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 C1 1.860(3) . ? As1 C5 1.859(3) . ? S2 C5 1.737(3) . ? S2 C8 1.727(4) . ? S1 C1 1.728(3) . ? S1 C6 1.736(4) . ? C4 C3 1.407(5) . ? C4 C5 1.425(5) . ? C4 C9 1.450(5) . ? C3 C2 1.393(5) . ? C1 C2 1.422(4) . ? C2 C7 1.446(5) . ? C7 C6 1.338(5) . ? C9 C8 1.344(5) . ? 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 0.9999 0.0001 1.9997 -0.0542 0.1186 -0.0394 -0.9986 0.0049 -2.0000 0.0540 -0.1185 0.0399 -0.0018 -1.0015 -0.0014 0.0181 -0.0286 -0.1094 0.0018 1.0015 0.0014 -0.0181 0.0286 0.1094 1.0003 0.9966 2.0014 -0.0721 0.1470 0.0695 -1.0021 -1.9982 -2.0029 0.0902 -0.1756 -0.1789 0.9968 -1.0065 1.9986 -0.0359 0.0899 -0.1494 1.0003 0.0008 -1.0009 -0.0701 -0.0320 -0.0032 -1.0003 -0.0008 1.0009 0.0701 0.0320 0.0032