#------------------------------------------------------------------------------ #$Date: 2021-01-07 08:10:53 +0200 (Thu, 07 Jan 2021) $ #$Revision: 260730 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705348.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_7705348 loop_ _publ_author_name 'Ishijima, Kosuke' 'Tanaka, Susumu' 'Imoto, Hiroaki' 'Naka, Kensuke' _publ_section_title ; 2-Arylbenzo[b]arsoles: an experimental and computational study on the relationship between structural and photophysical properties. ; _journal_issue 44 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15612 _journal_page_last 15621 _journal_paper_doi 10.1039/d0dt02669g _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C21 H17 As O' _chemical_formula_sum 'C21 H17 As O' _chemical_formula_weight 360.29 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2020-05-24 deposited with the CCDC. 2020-09-03 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 102.156(14) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 15.323(4) _cell_length_b 6.0864(14) _cell_length_c 18.537(5) _cell_measurement_reflns_used 2953 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 8.02 _cell_volume 1690.0(7) _computing_cell_refinement DTREK _computing_data_collection DTREK _computing_data_reduction DTREK _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 273 _diffrn_detector_area_resol_mean 13.653 _diffrn_measured_fraction_theta_full 0.965 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_Laue_measured_fraction_full 0.965 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 16605 _diffrn_reflns_point_group_measured_fraction_full 0.965 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.600 _diffrn_reflns_theta_min 8.017 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.014 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_correction_T_min 0.661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 736.00 _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.64 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 208 _refine_ls_number_reflns 3777 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0398 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.6597P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0842 _refine_ls_wR_factor_ref 0.0999 _reflns_number_gt 2493 _reflns_number_total 3777 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0dt02669g2.cif _cod_data_source_block 4b _cod_depositor_comments 'Adding full bibliography for 7705347--7705349.cif.' _cod_original_cell_volume 1690.0(8) _cod_database_code 7705348 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL Ars_Ph_OMe(KI-119) CELL 0.71075 15.32290 6.08640 18.53660 90.00000 102.15570 90.00000 ZERR 4 0.00430 0.00135 0.00513 0.00000 0.01410 0.00000 LATT 1 SYMM -X, .50+Y, .50-Z SFAC C H AS O UNIT 84 68 4 4 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.120 0.360 0.110 WGHT 0.037800 0.659700 FVAR 1.19338 AS1 3 0.223556 0.752929 0.218962 11.00000 0.05601 0.03796 = 0.06218 -0.00324 0.01596 0.00182 O23 4 0.048016 0.951683 0.435602 11.00000 0.09462 0.07351 = 0.07742 0.00513 0.03947 0.01754 C2 1 0.156129 0.919631 0.277717 11.00000 0.03998 0.04541 = 0.06670 -0.00424 0.00615 -0.00063 C3 1 0.129599 1.120987 0.244372 11.00000 0.04510 0.04337 = 0.06330 -0.00392 0.00363 -0.00214 C4 1 0.159857 1.163149 0.177484 11.00000 0.05048 0.03956 = 0.06318 0.00100 0.00092 -0.00262 AFIX 43 H4 2 0.143416 1.290625 0.150360 11.00000 -1.20000 AFIX 0 C5 1 0.213124 1.011291 0.155149 11.00000 0.05334 0.04814 = 0.05488 -0.00168 0.00289 -0.00966 C6 1 0.251563 1.018220 0.089310 11.00000 0.05519 0.05856 = 0.05368 -0.00510 0.00182 -0.00757 C7 1 0.343536 0.791591 0.279441 11.00000 0.05137 0.06432 = 0.05479 0.01379 0.01946 0.01224 C8 1 0.304553 0.852143 0.073431 11.00000 0.07896 0.07472 = 0.05657 -0.00068 0.01849 0.00147 AFIX 43 H8 2 0.317039 0.734275 0.105895 11.00000 -1.20000 AFIX 0 C9 1 0.340455 0.852978 0.010550 11.00000 0.09865 0.10225 = 0.07410 -0.01084 0.02358 0.00492 AFIX 43 H9 2 0.375264 0.736003 0.000775 11.00000 -1.20000 AFIX 0 C10 1 0.324030 1.028015 -0.036919 11.00000 0.09134 0.11213 = 0.05578 -0.00026 0.02066 -0.00855 AFIX 43 H10 2 0.348727 1.032365 -0.078629 11.00000 -1.20000 AFIX 0 C11 1 0.270755 1.197100 -0.022384 11.00000 0.08931 0.10689 = 0.06833 0.01855 0.00943 -0.00969 AFIX 43 H11 2 0.258571 1.314290 -0.055157 11.00000 -1.20000 AFIX 0 C12 1 0.235315 1.195754 0.039613 11.00000 0.07273 0.07573 = 0.07083 0.01093 0.01183 -0.00142 AFIX 43 H12 2 0.200301 1.312905 0.048910 11.00000 -1.20000 AFIX 0 C13 1 0.131362 0.853866 0.342292 11.00000 0.04966 0.04686 = 0.06579 -0.00168 0.01251 0.00365 AFIX 43 H13 2 0.149565 0.719230 0.364075 11.00000 -1.20000 AFIX 0 C14 1 0.078426 0.996100 0.373292 11.00000 0.05326 0.05863 = 0.06556 -0.00472 0.01191 0.00209 C15 1 0.052065 1.197404 0.340572 11.00000 0.05496 0.05384 = 0.07360 -0.00728 0.01102 0.00993 AFIX 43 H15 2 0.016909 1.290899 0.362158 11.00000 -1.20000 AFIX 0 C16 1 0.076868 1.259285 0.277691 11.00000 0.05105 0.04417 = 0.07459 -0.00478 0.00677 0.00812 AFIX 43 H16 2 0.058704 1.394709 0.256516 11.00000 -1.20000 AFIX 0 C17 1 0.066139 0.744172 0.468692 11.00000 0.12534 0.08564 = 0.08551 0.01972 0.04977 0.02914 AFIX 33 H17A 2 0.040901 0.735889 0.511826 11.00000 -1.20000 H17B 2 0.040340 0.632036 0.434337 11.00000 -1.20000 H17C 2 0.129548 0.722902 0.482506 11.00000 -1.20000 AFIX 0 C18 1 0.369100 0.977171 0.321936 11.00000 0.05279 0.07788 = 0.08225 -0.00202 0.00723 0.00575 AFIX 43 H18 2 0.329250 1.092973 0.320862 11.00000 -1.20000 AFIX 0 C19 1 0.454267 0.990301 0.366159 11.00000 0.06661 0.11479 = 0.09053 0.00147 0.00007 -0.00628 AFIX 43 H19 2 0.471451 1.113648 0.395304 11.00000 -1.20000 AFIX 0 C20 1 0.513331 0.817799 0.366401 11.00000 0.05097 0.16631 = 0.09671 0.03613 0.00261 0.01103 AFIX 43 H20 2 0.570226 0.824563 0.396263 11.00000 -1.20000 AFIX 0 C21 1 0.488712 0.640826 0.323658 11.00000 0.06878 0.13067 = 0.11904 0.03854 0.02724 0.04834 AFIX 43 H21 2 0.529660 0.528257 0.323297 11.00000 -1.20000 AFIX 0 C22 1 0.404433 0.622433 0.280488 11.00000 0.07267 0.08205 = 0.08258 0.01599 0.02923 0.02907 AFIX 43 H22 2 0.388265 0.497159 0.252090 11.00000 -1.20000 AFIX 0 HKLF 4 REM Ars_Ph_OMe(KI-119) REM R1 = 0.0398 for 2493 Fo > 4sig(Fo) and 0.0706 for all 3777 data REM 208 parameters refined using 0 restraints END WGHT 0.0375 0.6678 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+2, -z+1 HTAB C17 O23_$1 REM Highest difference peak 0.642, deepest hole -0.375, 1-sigma level 0.047 Q1 1 0.3311 0.7489 0.3422 11.00000 0.05 0.64 Q2 1 0.1564 0.5861 0.2817 11.00000 0.05 0.31 Q3 1 0.1393 0.6494 0.3461 11.00000 0.05 0.27 Q4 1 0.2579 0.8049 0.2012 11.00000 0.05 0.25 Q5 1 0.1596 1.3390 0.1783 11.00000 0.05 0.23 Q6 1 0.1888 1.1565 0.1228 11.00000 0.05 0.22 Q7 1 0.2014 0.8573 0.2705 11.00000 0.05 0.22 Q8 1 0.1695 1.0025 0.2413 11.00000 0.05 0.22 Q9 1 0.2103 0.7533 0.2884 11.00000 0.05 0.20 Q10 1 0.1895 1.3090 0.0673 11.00000 0.05 0.20 Q11 1 0.1266 0.9584 0.3088 11.00000 0.05 0.19 Q12 1 0.2181 0.4769 0.1586 11.00000 0.05 0.18 Q13 1 0.1027 0.8254 0.4173 11.00000 0.05 0.18 Q14 1 0.2501 1.4588 0.0922 11.00000 0.05 0.18 Q15 1 0.3925 0.9039 0.2760 11.00000 0.05 0.18 Q16 1 0.0677 0.5238 0.4408 11.00000 0.05 0.17 Q17 1 0.2569 0.9587 0.1338 11.00000 0.05 0.17 Q18 1 0.1303 1.3610 0.2420 11.00000 0.05 0.17 Q19 1 0.2635 0.6755 0.2473 11.00000 0.05 0.17 Q20 1 0.3151 1.4726 -0.0386 11.00000 0.05 0.16 Q21 1 0.3130 0.6321 0.0792 11.00000 0.05 0.16 Q22 1 0.1776 0.9341 0.2971 11.00000 0.05 0.16 Q23 1 0.3589 0.7090 0.2892 11.00000 0.05 0.16 Q24 1 0.4918 0.9008 0.3277 11.00000 0.05 0.16 Q25 1 0.2394 1.0338 0.1274 11.00000 0.05 0.15 ; _shelxl_hkl_file ; 0 0 -8 2.96 11.77 0 0 -8 -10.52 7.31 0 0 8 -28.31 18.94 0 0 -9 12.70 15.40 0 0 -9 5.15 4.80 0 0 9 -13.88 21.01 0 0 -10 170.07 20.52 0 0 -10 160.52 29.44 0 0 10 153.18 25.64 0 0 -11 2.28 14.04 0 0 -11 13.45 8.41 0 0 11 8.53 22.10 0 0 -12 1371.22 51.16 0 0 -12 1389.27 54.70 0 0 12 1375.28 57.16 0 0 -13 -0.23 18.51 0 0 -13 1.35 6.02 0 0 13 38.73 26.34 0 0 -14 2536.28 99.16 0 0 -14 2404.45 89.55 0 0 14 2476.05 103.16 0 0 -15 -12.15 18.23 0 0 -15 -1.70 10.93 0 0 15 -12.04 28.14 0 0 -16 2467.99 87.41 0 0 -16 2336.63 76.29 0 0 16 2464.80 94.40 0 0 -17 0.05 15.70 0 0 -17 7.14 11.23 0 0 17 -40.90 27.01 0 0 -18 613.16 40.30 0 0 -18 535.50 33.19 0 0 18 695.22 60.17 0 0 -19 2.75 18.12 0 0 19 -16.75 27.77 0 0 -20 548.84 46.12 0 0 20 600.17 62.55 0 0 -21 11.05 16.92 0 0 21 13.35 30.29 0 0 -22 14.54 19.54 0 0 22 18.78 29.73 0 0 -23 3.00 16.96 0 0 23 51.99 39.94 0 1 -7 173.06 16.30 0 1 -7 169.66 10.15 0 1 7 187.03 18.95 0 -1 -7 198.23 15.35 0 -1 -7 182.66 28.52 0 -1 7 169.95 20.51 0 1 -810174.40 149.17 0 1 -810005.16 131.95 0 1 810603.51 154.60 0 -1 -810080.55 175.03 0 -1 810143.46 150.26 0 1 -9 -37.06 18.19 0 1 -9 2.69 5.71 0 1 9 11.12 19.11 0 -1 -9 -10.00 10.97 0 -1 -9 -8.68 11.27 0 -1 9 14.24 20.83 0 1 10 3832.78 95.33 0 1 -10 3934.01 96.41 0 -1 -10 3905.85 98.47 0 -1 10 3905.94 101.22 0 -1 -10 4097.79 95.51 0 1 -11 327.21 32.76 0 1 -11 257.79 18.99 0 1 11 350.92 36.09 0 -1 -11 335.95 26.62 0 -1 -11 355.27 66.28 0 -1 11 332.24 35.06 0 1 -12 1124.55 63.67 0 1 -12 927.83 47.59 0 1 12 1046.75 62.74 0 -1 -12 1079.22 59.23 0 -1 -12 1000.26 73.82 0 -1 12 999.18 63.00 0 1 -13 8.22 16.40 0 1 -13 10.12 7.98 0 1 13 15.23 22.84 0 -1 -13 14.25 13.79 0 -1 -13 34.00 11.74 0 -1 13 21.16 30.75 0 1 -14 514.88 34.43 0 1 -14 397.51 19.25 0 1 14 470.67 36.69 0 -1 -14 487.37 29.60 0 -1 -14 483.86 70.68 0 -1 14 471.20 39.96 0 1 -15 260.44 29.60 0 1 -15 215.26 19.20 0 1 15 275.98 35.69 0 -1 -15 259.31 22.00 0 -1 -15 218.50 32.77 0 -1 15 232.89 36.02 0 1 16 78.83 26.13 0 1 -16 63.76 21.52 0 -1 -16 94.61 14.16 0 -1 16 90.32 33.10 0 -1 -16 112.61 23.15 0 1 17 79.95 27.69 0 1 -17 116.18 28.31 0 -1 -17 97.42 19.92 0 -1 17 85.89 27.64 0 -1 -17 118.07 23.22 0 1 18 35.31 26.09 0 1 -18 71.64 22.58 0 -1 -18 61.15 13.61 0 -1 18 62.00 45.00 0 -1 -18 8.03 13.57 0 1 19 69.25 37.74 0 1 -19 -18.95 17.62 0 -1 -19 -8.50 14.27 0 -1 19 -44.05 29.14 0 -1 -19 55.78 25.86 0 1 20 197.29 28.82 0 1 -20 205.46 28.76 0 -1 -20 176.34 28.66 0 -1 20 238.94 47.74 0 -1 -20 260.02 28.90 0 1 -21 6.31 18.68 0 1 21 42.72 24.66 0 -1 -21 17.55 17.28 0 -1 21 -44.39 32.04 0 1 -22 107.00 29.43 0 1 22 56.35 37.82 0 -1 22 58.69 36.20 0 1 -23 -7.67 18.56 0 1 23 -24.16 27.20 0 -1 23 -33.63 30.66 0 2 -418454.42 233.71 0 2 -418094.21 241.22 0 2 418230.74 241.28 0 2 418363.39 238.34 0 -2 -418958.73 240.84 0 -2 418107.35 244.74 0 2 5 308.68 15.87 0 2 -5 279.96 10.88 0 2 5 270.79 17.81 0 -2 5 281.03 29.21 0 -2 -5 288.19 12.23 0 2 -6 120.74 6.61 0 2 -6 130.97 17.73 0 2 6 110.83 16.76 0 2 6 115.55 13.75 0 -2 -6 132.70 10.29 0 -2 6 138.31 20.90 0 2 -7 8.97 4.14 0 2 -7 7.86 14.96 0 2 7 17.98 12.67 0 2 7 23.27 12.30 0 -2 -7 8.04 9.96 0 -2 7 25.49 21.18 0 2 -8 78.83 13.16 0 2 -8 83.74 16.13 0 2 8 91.08 16.19 0 2 8 98.36 12.96 0 -2 -8 81.46 12.93 0 -2 8 68.02 19.98 0 2 -9 -10.74 14.91 0 2 -9 3.27 2.06 0 2 9 16.83 15.09 0 -2 -9 6.28 9.01 0 -2 -9 -34.81 13.77 0 -2 9 -31.85 17.48 0 2 10 800.13 47.99 0 2 -10 748.84 46.48 0 -2 -10 795.37 50.82 0 -2 10 770.42 51.68 0 -2 -10 864.67 46.40 0 2 11 58.24 19.24 0 2 -11 12.56 17.78 0 -2 -11 49.35 12.18 0 -2 11 28.25 22.04 0 -2 -11 46.70 17.61 0 2 12 1730.38 65.80 0 2 -12 1598.83 60.61 0 -2 -12 1598.34 61.62 0 -2 12 1777.19 71.71 0 -2 -12 1729.96 58.88 0 2 13 249.18 29.36 0 -2 -13 220.66 20.87 0 -2 13 160.72 24.78 0 -2 -13 200.88 36.85 0 2 14 1382.51 59.94 0 2 -14 1467.22 60.31 0 -2 -14 1565.54 79.85 0 -2 14 1424.49 63.43 0 -2 -14 1637.01 56.88 0 2 15 212.18 30.51 0 2 -15 182.99 29.28 0 -2 -15 195.99 31.50 0 -2 15 193.78 33.90 0 -2 -15 224.95 22.88 0 2 16 1514.32 78.57 0 2 -16 1607.13 81.53 0 -2 -16 1440.13 208.42 0 -2 16 1615.94 87.86 0 -2 -16 1738.00 81.04 0 2 17 -9.94 21.42 0 2 -17 -14.95 18.26 0 -2 -17 -0.37 16.17 0 -2 17 -17.43 28.04 0 -2 -17 5.87 14.41 0 2 18 519.55 43.23 0 2 -18 619.56 45.29 0 -2 -18 621.78 72.20 0 -2 18 559.29 55.59 0 -2 -18 611.12 34.46 0 2 19 11.81 22.36 0 2 -19 31.61 22.11 0 -2 -19 35.73 14.12 0 -2 19 51.43 33.49 0 -2 -19 25.40 21.96 0 2 -20 178.23 67.89 0 2 20 155.97 38.91 0 -2 20 234.89 56.11 0 -2 -20 177.41 66.88 0 2 -21 11.69 22.13 0 2 21 -21.99 25.76 0 -2 21 -22.13 34.64 0 -2 -21 18.73 18.20 0 2 -22 24.25 22.35 0 2 22 -22.70 23.87 0 -2 22 -11.18 32.74 0 3 0 11.38 9.09 0 3 0 28.20 16.56 0 3 0 26.53 13.50 0 3 -1 824.66 29.76 0 3 1 773.73 27.69 0 3 1 762.58 30.03 0 3 -1 768.31 27.81 0 3 1 795.55 29.01 0 3 -1 807.93 29.70 0 3 2 4103.52 67.71 0 3 -2 4235.38 73.97 0 3 -2 4203.90 69.83 0 3 2 4215.27 75.96 0 3 -2 4355.23 76.16 0 -3 -2 4113.53 65.24 0 3 -3 100.91 17.82 0 3 -3 103.37 23.42 0 3 3 98.77 21.26 0 3 3 113.98 13.93 0 -3 -3 125.47 20.07 0 -3 3 106.54 20.42 0 3 -4 8124.33 168.09 0 3 -4 8229.90 178.00 0 3 4 8163.36 175.53 0 3 4 8332.34 174.50 0 -3 -4 8237.70 169.62 0 -3 4 8090.70 173.94 0 3 -5 501.69 22.82 0 3 -5 504.07 29.66 0 3 5 481.72 30.36 0 3 5 545.00 27.20 0 -3 -5 525.29 30.21 0 -3 5 560.40 52.19 0 3 -6 6670.78 137.46 0 3 -6 6582.75 149.83 0 3 6 6868.04 153.90 0 3 6 6846.69 148.09 0 -3 -6 6834.11 142.13 0 -3 6 6651.38 151.37 0 3 -7 194.70 13.32 0 3 -7 237.36 23.95 0 3 7 216.84 25.02 0 3 7 256.54 21.42 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15.88 8 1 17 -2.46 25.29 -8 -1 -17 25.78 23.68 8 -1 17 3.71 20.70 8 1 18 62.12 27.62 8 -1 18 117.34 33.72 -8 -1 -18 119.00 26.78 8 1 19 18.01 23.92 8 -1 19 15.29 24.21 -8 -1 -19 -10.06 21.22 8 2 -22 126.73 41.61 -8 2 22 54.14 24.12 8 -2 -22 66.83 39.88 -8 -2 22 56.19 32.66 8 2 -21 -13.77 25.64 -8 2 21 40.86 28.04 8 -2 -21 -31.57 23.54 -8 -2 21 46.81 41.99 -8 2 20 69.42 29.97 8 2 -20 43.79 28.26 -8 2 20 61.08 20.48 -8 -2 20 93.39 39.44 8 -2 -20 63.38 26.31 -8 2 19 2.62 19.64 8 2 -19 -17.21 26.91 -8 2 19 10.85 11.87 -8 -2 19 35.17 25.16 8 -2 -19 4.46 25.08 -8 2 18 77.61 23.87 8 2 -18 152.62 40.06 -8 2 18 119.92 23.24 -8 -2 18 95.68 38.30 8 -2 -18 162.26 39.19 -8 2 17 -4.48 16.68 8 2 -17 20.35 23.37 -8 2 17 13.08 12.69 -8 -2 17 -8.57 21.72 8 -2 -17 37.49 24.22 -8 2 16 27.26 24.84 8 2 -16 -13.58 25.03 -8 2 16 7.23 8.82 -8 -2 16 2.07 21.15 8 -2 -16 -43.13 20.27 -8 2 15 20.91 17.28 8 2 -15 100.29 35.31 -8 2 15 60.88 19.77 -8 -2 15 91.51 30.52 8 -2 -15 83.95 28.78 -8 2 14 20.75 19.99 8 2 -14 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37.16 8 2 -5 542.68 41.24 -8 2 5 562.57 38.31 -8 -2 5 601.98 39.13 8 -2 -5 584.43 40.39 8 2 -4 1383.78 47.29 8 2 -4 1410.17 51.69 -8 2 4 1415.85 53.54 -8 -2 4 1427.21 51.70 8 -2 -4 1455.09 50.54 8 2 -3 27.97 12.52 8 2 -3 0.72 13.03 -8 2 3 15.04 15.45 -8 -2 3 54.05 21.01 8 -2 -3 32.52 14.15 8 2 -2 837.91 37.57 8 2 -2 866.20 40.39 -8 2 2 893.57 44.42 -8 -2 2 896.22 47.40 8 -2 -2 868.68 41.75 8 2 -1 62.44 16.69 8 2 -1 48.41 13.38 -8 2 1 88.70 19.38 -8 -2 1 69.93 31.03 8 -2 -1 66.71 12.87 8 2 0 328.43 23.02 -8 2 0 339.98 32.91 8 2 0 291.07 24.03 8 -2 0 376.45 56.42 -8 -2 0 374.19 39.64 8 -2 0 315.73 16.19 8 2 1 86.65 10.89 -8 2 -1 114.33 22.41 8 -2 1 163.18 31.15 -8 -2 -1 135.95 27.77 8 -2 1 113.04 9.36 8 2 2 658.31 34.83 -8 2 -2 733.92 50.78 8 2 2 694.45 43.71 8 -2 2 735.74 81.25 -8 -2 -2 750.72 54.92 8 -2 2 744.04 37.56 8 2 3 20.33 6.98 -8 2 -3 6.08 18.56 8 2 3 12.68 12.96 8 -2 3 16.25 6.72 -8 -2 -3 22.22 21.92 8 -2 3 24.05 11.91 8 2 4 604.40 36.23 -8 2 -4 598.09 35.76 -8 -2 -4 553.20 41.35 8 -2 4 627.78 29.58 8 -2 4 604.67 33.84 8 2 5 1052.83 43.12 -8 2 -5 1108.78 51.08 -8 -2 -5 1132.83 60.45 8 -2 5 1109.57 40.42 8 -2 5 1130.41 45.66 -8 2 -6 1279.91 57.29 -8 2 -6 1291.75 57.53 8 2 6 1315.91 57.74 -8 -2 -6 1196.12 70.66 8 -2 6 1306.99 53.14 -8 2 -7 19.63 14.29 -8 2 -7 11.17 18.03 8 2 7 12.78 16.47 -8 -2 -7 11.31 26.66 8 -2 7 42.27 21.75 -8 2 -8 454.05 29.26 -8 2 -8 398.59 29.54 8 2 8 446.20 31.16 -8 -2 -8 374.80 42.14 8 -2 8 433.55 26.02 -8 2 -9 -2.97 14.51 -8 2 -9 -2.14 18.69 8 2 9 -17.07 17.10 -8 -2 -9 39.19 27.51 8 -2 9 -17.46 16.35 -8 2 -10 720.27 83.92 -8 2 -10 667.97 42.68 8 2 10 712.36 44.36 -8 -2 -10 670.22 57.83 8 -2 10 865.30 52.70 -8 2 -11 10.47 14.16 -8 2 -11 13.04 18.81 8 2 11 37.15 26.74 -8 -2 -11 2.67 27.50 8 -2 11 -31.86 17.61 -8 2 -12 542.88 37.30 -8 -2 -12 546.91 53.17 8 -2 12 565.56 40.77 -8 2 -13 0.15 14.03 -8 2 -13 18.02 16.48 8 2 13 29.36 27.08 -8 -2 -13 -9.71 26.48 8 -2 13 -7.84 19.41 -8 2 -14 22.80 15.63 -8 2 -14 31.65 22.84 8 2 14 96.55 32.50 -8 -2 -14 55.14 41.04 8 -2 14 81.39 28.85 -8 2 -15 8.39 13.96 -8 2 -15 -21.77 14.55 8 2 15 -28.57 24.23 -8 -2 -15 39.58 27.10 8 -2 15 29.02 20.31 -8 2 -16 -1.20 13.86 8 2 16 -22.66 22.02 8 -2 16 59.39 32.15 -8 -2 -16 17.69 25.79 -8 2 -17 9.72 15.38 8 2 17 10.64 24.96 8 -2 17 45.80 24.31 -8 -2 -17 57.96 28.85 -8 2 -18 9.23 13.67 8 2 18 16.47 26.29 8 -2 18 14.48 22.42 -8 -2 -18 4.84 25.92 -8 3 21 -17.61 14.58 8 3 -21 -18.96 23.76 8 -3 -21 -14.53 22.28 -8 -3 21 14.13 28.19 -8 3 20 192.53 29.91 8 3 -20 177.56 40.87 8 -3 -20 216.15 41.96 -8 -3 20 139.43 35.43 -8 3 19 22.58 16.93 8 3 -19 -16.72 26.88 8 -3 -19 23.62 26.44 -8 -3 19 -5.09 21.72 -8 3 18 286.87 37.91 8 3 -18 551.44 79.85 -8 3 18 336.34 49.46 -8 -3 18 456.33 61.74 8 -3 -18 371.26 49.49 -8 3 17 -1.10 10.02 8 3 -17 -37.96 26.22 -8 3 17 -11.87 14.16 -8 -3 17 -8.90 20.89 8 -3 -17 62.32 33.45 8 3 -16 817.15 54.73 8 -3 -16 911.35 49.05 -8 -3 16 907.66 50.14 -8 3 15 166.38 21.28 8 3 -15 189.90 39.62 -8 3 15 198.74 27.08 -8 -3 15 241.60 36.71 8 -3 -15 205.33 33.85 -8 3 14 1870.26 79.96 8 3 -14 1771.35 86.75 8 -3 -14 1782.97 81.88 -8 -3 14 1887.79 212.15 -8 3 13 5.24 8.40 8 3 -13 11.51 24.58 -8 3 13 3.13 13.62 -8 -3 13 9.65 8.39 8 -3 -13 1.48 18.80 -8 3 12 731.58 33.48 8 3 -12 761.09 50.89 -8 3 12 771.86 43.20 -8 -3 12 851.00 60.36 8 -3 -12 706.35 46.78 -8 3 11 270.82 29.86 8 3 -11 211.11 30.83 8 -3 -11 263.17 28.24 -8 -3 11 273.71 46.18 -8 3 10 722.34 40.36 8 3 -10 653.99 40.86 8 -3 -10 780.57 44.69 -8 -3 10 737.10 46.86 8 3 -9 -3.24 18.82 -8 3 9 5.35 14.73 8 -3 -9 29.23 25.69 -8 -3 9 -2.32 7.19 -8 -3 9 24.63 20.70 8 3 -8 111.00 23.33 -8 3 8 154.51 23.31 8 -3 -8 146.72 19.80 -8 -3 8 160.23 18.73 -8 -3 8 167.99 27.90 8 3 -7 10.61 14.50 8 3 -7 2.91 16.73 -8 3 7 -6.22 14.51 -8 -3 7 -9.78 12.64 8 -3 -7 5.39 15.49 8 3 -6 128.47 20.19 8 3 -6 130.45 19.13 -8 3 6 158.87 22.74 -8 -3 6 181.99 20.97 8 -3 -6 141.74 27.08 8 3 -5 95.47 17.33 8 3 -5 86.82 17.06 -8 3 5 129.98 27.77 -8 -3 5 106.99 21.56 8 -3 -5 116.59 20.74 8 3 -4 1413.71 54.61 8 3 -4 1498.32 52.52 -8 3 4 1558.79 61.43 -8 -3 4 1617.78 61.57 8 -3 -4 1403.38 87.80 8 3 -3 46.47 16.60 8 3 -3 50.77 14.79 -8 3 3 67.11 19.73 -8 -3 3 137.51 29.44 8 -3 -3 59.83 14.37 8 3 -2 2868.29 88.73 8 3 -2 3131.58 90.25 -8 3 2 2965.35 93.71 -8 -3 2 2890.61 91.30 8 -3 -2 3009.95 117.48 8 3 -1 19.80 19.87 8 3 -1 -7.93 10.71 -8 3 1 19.11 16.86 -8 -3 1 13.35 20.61 8 -3 -1 33.45 11.49 8 3 0 5314.87 148.16 8 3 0 5332.56 139.18 -8 3 0 5593.76 158.52 -8 -3 0 5388.96 155.36 8 -3 0 5282.63 151.88 8 3 1 395.18 31.48 8 3 1 307.94 15.42 -8 3 -1 362.64 34.73 -8 -3 -1 317.25 35.60 8 -3 1 351.12 67.22 8 3 2 3813.74 137.47 -8 3 -2 3791.65 137.55 -8 -3 -2 3686.50 138.18 8 -3 2 3946.18 129.97 8 -3 2 3735.07 155.27 8 3 3 8.52 14.13 -8 3 -3 -12.03 15.77 -8 -3 -3 4.23 25.89 8 -3 3 10.14 7.24 8 -3 3 21.09 11.49 8 3 4 2039.59 81.71 -8 3 -4 2087.58 83.85 -8 -3 -4 1981.25 91.18 8 -3 4 2154.13 77.59 8 -3 4 2013.16 79.28 -8 3 -5 1999.18 68.88 8 3 5 1991.71 68.19 -8 -3 -5 1846.98 73.16 8 -3 5 2109.97 62.77 -8 3 -6 1190.29 50.41 -8 3 -6 1209.04 50.75 8 3 6 1252.61 55.00 -8 -3 -6 1199.22 63.11 8 -3 6 1369.32 51.32 -8 3 -7 -10.10 14.30 -8 3 -7 7.08 15.76 8 3 7 32.91 24.79 -8 -3 -7 15.84 25.56 8 -3 7 -6.03 13.82 -8 3 -8 75.15 23.16 -8 3 -8 69.46 17.81 8 3 8 94.90 25.01 -8 -3 -8 44.56 26.20 8 -3 8 63.03 19.38 -8 3 -9 14.69 21.15 -8 3 -9 19.17 22.15 8 3 9 56.06 17.82 -8 -3 -9 3.08 26.48 8 -3 9 44.66 25.22 -8 3 -10 4.02 13.55 -8 3 -10 2.72 15.71 8 3 10 22.65 20.06 -8 -3 -10 9.28 27.13 8 -3 10 10.93 16.95 -8 3 -11 90.11 20.48 -8 3 -11 129.11 26.61 8 3 11 120.39 22.32 -8 -3 -11 41.93 31.12 8 -3 11 100.90 22.76 -8 3 -12 259.40 31.19 -8 3 -12 185.73 24.34 8 3 12 257.63 32.84 -8 -3 -12 282.70 41.06 8 -3 12 291.70 34.08 -8 3 -13 43.68 24.22 -8 3 -13 25.32 15.44 8 3 13 18.30 23.22 -8 -3 -13 -7.57 26.22 8 -3 13 40.93 21.56 -8 3 -14 272.87 39.15 8 3 14 242.93 43.91 8 -3 14 214.16 36.85 -8 -3 -14 200.63 43.51 -8 3 -15 10.51 15.54 8 3 15 34.29 24.21 8 -3 15 27.74 30.71 -8 -3 -15 -17.12 29.68 -8 3 -16 230.26 29.12 8 3 16 207.67 36.46 8 -3 16 277.41 42.60 -8 -3 -16 292.10 48.79 -8 3 -17 -3.32 14.49 8 3 17 43.22 24.43 8 -3 17 -1.76 22.19 -8 -3 -17 20.17 29.07 -8 4 20 92.05 26.73 8 4 -20 32.45 27.01 8 -4 -20 184.58 44.79 -8 4 19 6.57 16.71 8 4 -19 6.42 23.58 8 -4 -19 -3.02 19.87 -8 -4 19 6.12 23.88 -8 4 18 87.65 32.77 8 4 -18 40.41 27.74 8 -4 -18 36.56 22.30 -8 -4 18 27.63 25.80 -8 4 17 5.23 16.19 8 4 -17 -1.96 22.12 8 -4 -17 18.53 22.78 -8 -4 17 3.87 26.23 -8 4 16 6.61 15.55 8 4 -16 12.49 21.33 8 -4 -16 -24.93 19.29 -8 -4 16 -12.48 27.52 -8 4 15 -0.58 15.47 8 4 -15 8.31 21.87 8 -4 -15 6.46 18.69 -8 -4 15 26.58 15.42 -8 4 14 -17.98 15.64 8 4 -14 12.52 21.76 8 -4 -14 31.97 20.35 -8 -4 14 7.87 12.73 -8 4 13 31.12 18.46 8 4 -13 94.18 32.88 8 -4 -13 13.27 16.86 -8 -4 13 28.68 21.56 -8 4 12 339.80 36.77 8 4 -12 350.82 42.92 8 -4 -12 312.32 35.22 -8 -4 12 343.91 54.90 -8 4 11 37.25 25.90 8 4 -11 10.42 20.73 8 -4 -11 16.96 16.55 -8 -4 11 29.14 18.84 -8 4 10 34.33 17.77 8 4 -10 -7.82 17.48 8 -4 -10 38.98 22.25 -8 -4 10 34.88 11.15 -8 4 9 1.30 16.51 8 4 -9 0.26 18.05 8 -4 -9 7.75 14.87 -8 -4 9 -18.25 16.05 8 4 -8 582.53 44.76 -8 4 8 612.54 43.48 8 -4 -8 585.62 37.54 -8 -4 8 549.31 30.68 -8 -4 8 584.46 92.65 8 4 -7 97.60 21.56 8 4 -7 81.94 16.39 -8 4 7 98.50 23.71 -8 -4 7 92.65 16.10 8 -4 -7 143.50 26.63 8 4 -6 1772.53 65.58 8 4 -6 1912.16 69.11 -8 4 6 1924.04 73.09 -8 -4 6 1925.18 67.73 8 -4 -6 2019.92 75.00 8 4 -5 9.15 14.37 8 4 -5 3.65 11.34 -8 4 5 3.61 16.59 -8 -4 5 51.78 25.34 8 -4 -5 7.44 14.50 8 4 -4 1333.19 53.87 8 4 -4 1411.49 51.60 -8 4 4 1306.10 54.88 -8 -4 4 1408.88 56.58 8 -4 -4 1266.81 72.19 8 4 -3 20.95 20.87 8 4 -3 3.08 9.79 -8 4 3 11.42 17.41 -8 -4 3 17.85 17.76 8 -4 -3 15.36 10.49 8 4 -2 286.36 25.50 8 4 -2 318.03 18.80 -8 4 2 334.28 32.05 -8 -4 2 322.11 34.12 8 -4 -2 315.82 46.14 8 4 -1 86.85 21.11 8 4 -1 24.70 12.65 -8 4 1 -4.36 16.42 -8 -4 1 97.05 34.59 8 -4 -1 32.85 17.16 8 4 0 -13.93 17.77 8 4 0 32.73 17.49 -8 4 0 10.82 17.12 -8 -4 0 19.20 22.78 8 -4 0 60.56 15.02 -8 4 -1 63.71 16.21 8 4 1 55.50 14.49 8 -4 1 73.54 16.00 -8 -4 -1 97.04 26.18 -8 4 -2 146.67 21.79 8 4 2 146.05 27.43 8 -4 2 209.97 33.37 -8 -4 -2 225.17 36.34 -8 4 -3 8.20 15.79 8 4 3 19.33 23.53 8 -4 3 -1.32 10.48 -8 -4 -3 15.96 25.94 8 4 4 516.70 39.41 -8 4 -4 616.27 42.16 -8 -4 -4 476.44 42.18 8 -4 4 525.31 29.85 8 -4 4 526.33 34.88 -8 4 -5 -6.53 15.70 8 4 5 -2.10 16.27 -8 -4 -5 -3.03 23.55 8 -4 5 -9.02 10.57 -8 4 -6 565.38 43.13 -8 4 -6 505.07 37.37 8 4 6 537.61 42.39 -8 -4 -6 546.75 51.66 8 -4 6 549.10 35.94 -8 4 -7 60.27 18.03 -8 4 -7 81.86 22.63 8 4 7 59.28 25.68 -8 -4 -7 19.09 25.80 8 -4 7 35.58 17.32 -8 4 -8 736.08 51.82 -8 4 -8 716.29 50.26 8 4 8 701.93 48.06 -8 -4 -8 765.21 58.14 8 -4 8 808.12 49.20 -8 4 -9 2.63 16.45 -8 4 -9 53.96 22.26 8 4 9 -20.87 18.29 -8 -4 -9 -12.24 26.06 8 -4 9 -10.23 15.17 -8 4 -10 372.98 34.48 8 4 10 412.68 35.79 -8 4 -10 349.06 29.12 -8 -4 -10 437.92 47.76 -8 4 -11 41.41 22.34 -8 4 -11 -9.29 12.41 8 4 11 9.30 21.25 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-5 -14.70 17.51 17 1 -4 169.14 21.63 17 1 -4 155.63 31.58 -17 1 4 176.99 35.79 -17 -1 4 165.56 58.95 17 -1 -4 174.41 30.13 17 1 -3 -4.81 9.58 17 1 -3 13.78 24.26 -17 1 3 3.18 24.64 -17 -1 3 20.74 22.49 17 -1 -3 -0.72 18.65 17 1 -2 308.16 39.53 17 1 -2 261.70 40.00 -17 1 2 303.28 48.28 -17 -1 2 371.04 58.34 17 -1 -2 270.48 40.47 17 1 -1 23.54 15.52 17 1 -1 13.54 15.52 -17 1 1 -5.05 24.53 -17 -1 1 5.95 27.66 17 -1 -1 -2.20 14.84 -17 1 0 442.61 61.27 17 1 0 394.73 47.69 17 -1 0 375.64 45.93 -17 -1 0 367.46 58.79 -17 1 -1 54.00 41.84 17 1 1 17.05 13.48 17 -1 1 16.75 16.15 -17 -1 -1 2.72 33.49 -17 1 -2 411.45 50.40 17 1 2 402.28 35.49 17 -1 2 382.74 37.56 -17 -1 -2 393.28 61.40 -17 1 -3 -3.58 28.41 17 1 3 7.24 13.09 17 -1 3 -6.92 12.94 -17 -1 -3 14.87 33.27 -17 1 -4 373.53 52.62 17 1 4 412.54 32.56 17 -1 4 332.57 30.08 -17 -1 -4 306.59 54.21 -17 1 -5 9.73 27.02 17 1 5 -11.35 13.50 17 -1 5 21.27 19.07 -17 -1 -5 -45.45 33.68 17 1 6 140.26 31.77 -17 1 -6 159.45 48.76 -17 -1 -6 242.44 69.80 17 1 7 -15.27 14.40 -17 1 -7 42.77 30.01 -17 -1 -7 49.60 34.55 -17 2 15 -21.98 17.11 17 2 -15 -0.73 26.76 17 -2 -15 94.25 45.36 -17 2 14 15.71 19.55 17 2 -14 3.57 25.90 17 -2 -14 -4.41 28.15 -17 -2 14 21.15 13.65 -17 2 13 45.58 22.48 17 2 -13 41.00 28.49 17 -2 -13 25.48 30.04 -17 -2 13 15.74 9.73 -17 2 12 10.22 19.32 17 2 -12 79.28 37.72 17 -2 -12 59.26 28.17 -17 -2 12 21.11 12.63 17 2 -11 -24.79 23.27 -17 2 11 -32.10 18.26 17 -2 -11 99.82 45.90 -17 -2 11 -13.83 15.45 -17 -2 11 -14.37 13.27 17 2 -10 204.88 41.08 -17 2 10 187.13 28.48 17 -2 -10 211.79 36.85 -17 -2 10 213.72 26.74 -17 -2 10 172.06 31.99 17 2 -9 -33.90 22.16 -17 2 9 -7.09 17.27 17 -2 -9 -18.83 20.75 -17 -2 9 -30.42 16.15 -17 -2 9 2.39 9.38 17 2 -8 464.00 47.64 -17 2 8 469.41 41.99 17 -2 -8 493.42 49.24 -17 -2 8 499.67 41.56 17 2 -7 14.73 13.05 17 2 -7 64.08 31.27 -17 2 7 -24.72 20.71 -17 -2 7 2.90 22.35 17 -2 -7 39.18 23.15 17 2 -6 374.94 33.21 17 2 -6 412.74 47.32 -17 2 6 378.93 48.81 -17 -2 6 403.52 39.20 17 -2 -6 374.46 39.12 17 2 -5 26.44 16.27 17 2 -5 7.10 16.38 -17 2 5 -1.58 23.33 -17 -2 5 39.09 22.29 17 -2 -5 59.77 23.78 17 2 -4 148.15 28.02 17 2 -4 115.18 32.58 -17 2 4 132.81 36.74 -17 -2 4 167.13 42.63 17 -2 -4 196.56 36.03 -17 2 3 27.91 24.18 17 2 -3 20.97 18.27 17 -2 -3 6.87 17.35 -17 -2 3 -32.82 24.62 -17 2 2 119.95 36.29 17 2 -2 120.07 26.13 17 -2 -2 117.47 30.22 -17 -2 2 54.42 26.22 -17 2 1 3.08 23.53 17 2 -1 44.70 19.30 17 -2 -1 75.31 28.14 -17 -2 1 51.09 37.60 -17 2 0 55.85 38.42 17 2 0 74.18 25.08 17 -2 0 28.58 18.75 -17 -2 0 87.90 28.99 -17 2 -1 4.68 25.11 17 2 1 3.17 13.74 17 -2 1 21.75 21.26 -17 -2 -1 13.23 31.42 -17 2 -2 -3.93 25.36 17 2 2 8.47 14.06 17 -2 2 10.38 16.29 -17 -2 -2 -35.73 34.62 -17 2 -3 -4.89 22.53 17 2 3 -1.74 14.96 17 -2 3 9.58 16.24 -17 -2 -3 -30.63 32.06 -17 2 -4 20.28 24.65 17 2 4 13.36 22.89 17 -2 4 61.11 28.30 -17 -2 -4 52.52 36.78 -17 2 -5 -18.20 22.66 17 2 5 3.90 16.13 17 -2 5 3.68 15.44 -17 -2 -5 -21.23 32.65 -17 2 -6 67.67 27.73 17 2 6 79.20 28.85 17 -2 6 73.03 19.67 -17 -2 -6 158.07 47.83 -17 3 12 93.56 31.17 17 3 -12 117.95 40.70 17 -3 -12 106.29 40.19 -17 -3 12 99.27 21.14 -17 3 11 17.18 21.84 17 3 -11 64.58 28.63 17 -3 -11 48.93 40.83 -17 -3 11 40.11 17.19 -17 3 10 10.52 20.15 17 3 -10 48.27 25.16 17 -3 -10 97.34 38.95 -17 -3 10 23.85 10.20 17 3 -9 5.73 18.14 -17 3 9 4.32 19.74 17 -3 -9 35.29 24.09 -17 -3 9 19.52 17.28 -17 -3 9 -2.86 14.34 17 3 -8 -4.57 13.64 17 3 -8 18.35 18.66 -17 3 8 9.16 23.47 -17 -3 8 22.67 22.63 17 -3 -8 54.27 35.68 -17 3 7 65.09 31.57 17 3 -7 -5.76 14.26 17 -3 -7 26.59 22.89 -17 -3 7 26.21 27.30 -17 3 6 57.24 24.36 17 3 -6 3.79 14.27 17 -3 -6 3.97 20.41 -17 -3 6 8.72 20.01 -17 3 5 18.11 24.60 17 3 -5 9.85 15.52 17 -3 -5 0.46 19.83 -17 -3 5 8.07 22.25 -17 3 4 35.40 25.01 17 3 -4 7.09 15.29 17 -3 -4 31.21 22.21 -17 -3 4 22.03 26.93 -17 3 3 50.56 25.77 17 3 -3 10.22 15.72 17 -3 -3 -10.23 22.81 -17 -3 3 39.55 24.95 -17 3 2 117.39 36.59 17 3 -2 123.75 25.59 17 -3 -2 118.25 32.70 -17 -3 2 187.82 45.36 -17 3 1 20.93 21.89 17 3 -1 23.64 16.44 17 -3 -1 10.74 19.20 -17 -3 1 -6.22 27.26 -17 3 0 240.43 43.82 17 3 0 242.77 35.70 17 -3 0 135.40 28.52 -17 -3 0 184.49 51.56 -17 3 -1 22.16 22.41 17 3 1 -5.83 14.59 17 -3 1 5.15 19.09 -17 -3 -1 105.14 47.64 -17 3 -2 178.08 39.85 17 3 2 173.36 33.55 17 -3 2 211.83 43.34 -17 -3 -2 173.08 50.82 -17 3 -3 27.34 22.99 17 3 3 -6.82 15.71 17 -3 3 -1.36 17.54 -17 -3 -3 -39.08 32.80 17 3 4 49.45 26.41 17 -3 4 29.52 19.74 17 4 -7 -7.41 15.24 -17 4 7 48.69 29.53 17 -4 -7 17.47 24.49 17 4 -6 201.39 34.87 -17 4 6 235.80 46.54 17 -4 -6 267.69 51.23 -17 4 5 -31.25 22.39 17 4 -5 34.23 18.44 17 -4 -5 1.08 21.29 -17 -4 5 -22.33 19.50 -17 4 4 166.47 39.96 17 4 -4 155.10 31.35 17 -4 -4 147.78 36.48 -17 -4 4 187.01 46.35 -17 4 3 10.72 20.19 17 4 -3 33.84 24.30 17 -4 -3 -6.78 22.93 -17 -4 3 -14.74 23.10 -17 4 2 59.78 31.46 17 4 -2 34.61 18.88 17 -4 -2 33.20 24.53 -17 -4 2 74.46 39.17 18 0 -14 110.67 40.23 -18 0 14 132.79 31.90 18 0 -13 -18.65 27.02 -18 0 13 25.21 24.08 18 0 -12 115.29 42.55 -18 0 12 19.04 18.97 18 0 -11 -13.58 24.49 -18 0 11 5.52 17.45 18 0 -10 48.05 36.47 -18 0 10 12.07 18.36 18 0 -9 21.95 25.58 -18 0 9 20.44 19.78 18 0 -8 38.27 25.32 -18 0 8 38.47 30.85 18 0 -7 -2.28 20.86 -18 0 7 16.33 22.42 18 0 -6 22.64 22.22 -18 0 6 -1.05 19.65 18 0 -5 23.34 19.34 -18 0 5 -17.33 20.04 18 0 -4 274.49 33.73 -18 0 4 292.53 37.45 18 0 -3 2.76 18.26 -18 0 3 29.25 21.95 18 0 -2 300.64 36.36 -18 0 2 338.25 68.46 18 0 -1 -7.17 14.22 -18 0 1 31.71 30.87 18 0 0 157.70 23.28 -18 0 0 177.15 40.60 18 0 1 16.84 13.13 -18 0 -1 -25.10 31.16 -18 0 -2 15.13 30.10 -18 0 -3 -4.01 29.44 -18 0 -4 52.06 34.66 -18 0 -5 -12.79 30.92 -18 1 14 61.26 23.75 18 1 -14 -21.31 27.63 18 -1 -14 53.37 45.69 -18 1 13 33.29 20.36 18 1 -13 -32.13 26.74 18 -1 -13 -26.43 30.01 18 1 -12 114.86 43.62 -18 1 12 35.62 26.47 18 -1 -12 116.01 38.56 -18 -1 12 37.22 19.87 18 1 -11 29.63 26.38 -18 1 11 -19.39 17.29 18 -1 -11 1.67 26.88 -18 -1 11 26.05 17.28 18 1 -10 172.19 34.70 -18 1 10 173.48 29.78 18 -1 -10 102.58 28.98 -18 -1 10 179.11 27.28 18 1 -9 5.05 21.72 -18 1 9 18.21 21.31 18 -1 -9 -12.13 24.18 -18 -1 9 28.34 20.85 18 1 -8 129.11 30.79 -18 1 8 175.60 36.05 18 -1 -8 170.22 31.67 -18 -1 8 84.85 29.62 18 1 -7 -2.09 20.39 -18 1 7 3.55 18.61 18 -1 -7 -17.11 18.98 -18 -1 7 15.00 20.21 18 1 -6 16.85 21.41 -18 1 6 69.99 33.70 18 -1 -6 33.20 22.08 -18 -1 6 37.93 24.75 18 1 -5 13.02 19.53 -18 1 5 47.20 34.24 18 -1 -5 -36.88 19.50 -18 -1 5 10.19 24.67 18 1 -4 49.54 26.14 -18 1 4 52.94 30.51 18 -1 -4 89.80 37.44 -18 -1 4 74.44 38.74 18 1 -3 -7.94 14.12 -18 1 3 13.82 25.59 18 -1 -3 16.21 19.36 -18 -1 3 -17.15 24.07 18 1 -2 40.46 17.58 -18 1 2 123.55 35.40 18 -1 -2 20.80 19.54 -18 -1 2 -2.92 24.67 -18 1 1 -29.02 25.17 -18 -1 1 19.88 29.02 18 -1 -1 3.46 16.77 -18 1 0 1.97 25.77 18 1 0 31.74 15.29 18 -1 0 2.29 14.90 -18 -1 0 5.18 31.35 -18 1 -1 12.27 27.00 -18 -1 -1 -2.58 30.94 18 -1 1 -7.64 13.74 -18 1 -2 14.82 17.14 -18 -1 -2 51.27 46.12 18 -1 2 -9.90 13.70 -18 1 -3 42.38 38.52 -18 -1 -3 -38.71 31.94 18 -1 3 -21.98 13.82 -18 1 -4 48.13 17.62 -18 -1 -4 128.48 44.41 -18 2 12 50.45 28.17 18 2 -12 72.38 37.79 18 -2 -12 122.96 41.48 -18 2 11 5.67 19.11 18 2 -11 39.88 27.91 18 -2 -11 8.65 27.06 18 2 -10 -6.67 21.24 -18 2 10 80.86 31.92 18 -2 -10 33.37 27.21 -18 -2 10 27.38 19.03 18 2 -9 86.28 39.36 -18 2 9 44.65 24.56 18 -2 -9 3.28 22.32 -18 -2 9 18.87 19.27 -18 -2 9 -2.44 13.28 18 2 -8 27.47 20.28 -18 2 8 12.09 20.00 18 -2 -8 -23.34 24.15 -18 -2 8 29.73 19.40 -18 -2 8 4.10 7.10 18 2 -7 11.72 12.46 18 2 -7 40.42 27.17 -18 2 7 17.81 22.04 -18 -2 7 -1.76 20.10 18 -2 -7 44.69 34.20 18 2 -6 53.99 17.29 18 2 -6 18.63 17.62 -18 2 6 105.56 39.45 -18 -2 6 53.87 31.30 18 -2 -6 96.84 61.88 -18 2 5 49.86 33.32 18 2 -5 41.84 18.85 18 -2 -5 -25.33 19.17 -18 -2 5 -13.07 21.21 -18 2 4 65.96 33.74 18 2 -4 38.73 13.74 18 -2 -4 63.22 21.89 -18 -2 4 48.79 26.55 -18 2 3 19.98 24.07 18 2 -3 14.88 17.81 18 -2 -3 20.24 19.36 -18 -2 3 72.34 37.85 -18 2 2 91.00 54.06 18 2 -2 105.63 19.71 18 -2 -2 124.51 28.33 -18 -2 2 116.00 28.29 -18 2 1 13.96 25.61 18 2 -1 0.65 13.16 18 -2 -1 43.96 20.65 -18 -2 1 -8.77 26.27 -18 2 0 264.28 52.81 18 2 0 206.86 39.41 18 -2 0 197.87 36.80 -18 -2 0 261.65 51.00 18 2 1 6.16 13.32 -18 -2 -1 -32.08 29.77 18 -2 1 11.01 17.72 -18 2 -2 75.44 32.71 18 2 2 135.94 30.27 18 -2 2 108.38 31.97 -18 -2 -2 126.84 42.50 -18 2 -3 25.93 25.01 18 2 3 36.78 18.27 18 -2 3 4.06 15.52 -18 -2 -3 12.82 30.48 -18 3 9 -2.37 19.27 18 -3 -9 28.09 24.24 -18 -3 9 23.85 11.63 -18 3 8 148.75 34.47 -18 -3 8 118.09 34.73 18 -3 -8 176.81 46.37 -18 3 7 -16.46 18.84 18 3 -7 6.25 15.27 18 -3 -7 112.93 46.19 -18 -3 7 41.09 29.32 -18 3 6 211.29 50.51 18 3 -6 106.19 25.41 18 -3 -6 171.73 39.72 -18 -3 6 165.37 37.07 -18 3 5 7.41 21.37 18 3 -5 29.57 21.40 18 -3 -5 2.47 21.03 -18 -3 5 -17.37 21.73 -18 3 4 123.92 37.85 18 3 -4 108.65 26.05 18 -3 -4 56.21 25.03 -18 -3 4 71.86 25.03 -18 3 3 7.37 22.55 18 3 -3 10.91 15.26 18 -3 -3 -10.55 19.03 -18 -3 3 14.94 25.27 -18 3 2 34.63 24.51 18 3 -2 37.17 18.46 18 -3 -2 74.83 24.18 -18 -3 2 9.13 25.70 -18 3 1 18.69 22.55 18 3 -1 4.82 15.14 18 -3 -1 52.54 31.28 -18 -3 1 4.44 26.83 18 -3 0 34.35 33.76 19 0 -11 60.89 30.88 -19 0 11 23.51 20.69 19 0 -10 216.12 45.39 -19 0 10 234.71 44.54 19 0 -9 -2.28 23.80 -19 0 9 5.81 19.34 19 0 -8 294.92 50.49 -19 0 8 328.38 52.04 19 0 -7 14.42 23.19 -19 0 7 -30.56 20.01 19 0 -6 284.50 41.43 -19 0 6 250.28 41.28 19 0 -5 9.52 20.76 -19 0 5 3.88 22.90 19 0 -4 173.14 29.02 -19 0 4 172.50 38.01 19 0 -3 39.00 26.50 -19 0 3 13.50 25.12 19 0 -2 37.03 21.21 -19 0 2 -2.84 22.88 -19 0 1 45.63 28.29 -19 0 0 11.87 25.93 -19 0 -1 -13.51 27.67 -19 0 -2 97.21 42.74 19 1 -11 -19.73 25.44 -19 1 11 -5.46 18.18 19 -1 -11 18.80 26.68 -19 -1 11 -0.42 16.36 19 1 -10 2.59 24.63 -19 1 10 14.75 19.98 19 -1 -10 17.41 25.41 -19 -1 10 5.84 18.62 19 1 -9 21.16 26.91 -19 1 9 92.64 36.47 19 -1 -9 4.25 22.60 -19 -1 9 28.27 20.76 19 1 -8 20.30 23.28 -19 1 8 13.34 20.99 19 -1 -8 -15.34 22.55 -19 -1 8 -7.62 18.90 19 1 -7 68.16 30.25 -19 1 7 -13.92 21.26 19 -1 -7 52.98 35.86 -19 -1 7 9.70 21.09 19 1 -6 31.10 21.73 -19 1 6 8.19 21.35 19 -1 -6 13.16 21.75 -19 -1 6 47.07 25.04 19 1 -5 -15.13 18.07 -19 1 5 -1.88 21.01 19 -1 -5 3.56 20.28 -19 -1 5 -16.48 22.06 -19 1 4 73.32 26.51 -19 -1 4 77.93 36.68 19 -1 -4 45.26 30.05 -19 1 3 23.97 22.92 -19 -1 3 9.34 26.09 19 -1 -3 45.40 23.67 -19 1 2 168.62 40.83 -19 -1 2 159.12 41.91 19 -1 -2 123.79 30.24 -19 1 1 -24.34 24.72 -19 -1 1 -31.15 26.75 19 -1 -1 -18.68 16.35 -19 1 0 134.32 40.34 -19 -1 0 38.26 28.28 19 -1 0 68.90 25.76 -19 1 -1 21.54 25.80 -19 -1 -1 6.03 27.73 19 -1 1 6.43 15.77 -19 2 8 30.22 23.56 -19 -2 8 126.70 34.35 19 -2 -8 86.81 34.78 -19 2 7 8.67 21.70 -19 -2 7 23.43 22.26 19 -2 -7 -10.20 21.57 -19 2 6 125.23 32.52 -19 -2 6 70.07 24.17 19 -2 -6 99.84 33.38 -19 2 5 5.34 20.48 -19 -2 5 36.76 33.34 19 -2 -5 37.96 23.46 -19 2 4 145.17 43.23 -19 -2 4 81.28 26.67 19 -2 -4 54.15 25.91 -19 2 3 10.13 22.42 -19 -2 3 -34.99 24.93 19 -2 -3 23.49 21.27 -19 2 2 32.60 23.17 -19 -2 2 32.46 27.09 19 -2 -2 21.90 21.42 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+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_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.22356(2) 0.75293(4) 0.21896(2) 0.05153(13) Uani 1 4 d . . . O23 O 0.04802(17) 0.9517(4) 0.43560(13) 0.0787(7) Uani 1 4 d . . . C2 C 0.15613(17) 0.9196(4) 0.27772(16) 0.0514(6) Uani 1 4 d . . . C3 C 0.12960(18) 1.1210(4) 0.24437(16) 0.0517(6) Uani 1 4 d . . . C4 C 0.15986(18) 1.1631(5) 0.17748(16) 0.0527(7) Uani 1 4 d . . . C5 C 0.21312(19) 1.0113(5) 0.15515(16) 0.0534(7) Uani 1 4 d . . . C6 C 0.25156(19) 1.0182(5) 0.08931(16) 0.0572(7) Uani 1 4 d . . . C7 C 0.34354(19) 0.7916(5) 0.27944(17) 0.0556(7) Uani 1 4 d . . . C8 C 0.3045(2) 0.8521(6) 0.07343(18) 0.0695(8) Uani 1 4 d . . . C9 C 0.3405(3) 0.8530(8) 0.0106(2) 0.0909(11) Uani 1 4 d . . . C10 C 0.3240(3) 1.0280(8) -0.0369(2) 0.0857(11) Uani 1 4 d . . . C11 C 0.2708(3) 1.1971(8) -0.0224(2) 0.0892(12) Uani 1 4 d . . . C12 C 0.2353(3) 1.1958(6) 0.0396(2) 0.0736(9) Uani 1 4 d . . . C13 C 0.13136(18) 0.8539(5) 0.34229(17) 0.0541(7) Uani 1 4 d . . . C14 C 0.07843(19) 0.9961(5) 0.37329(17) 0.0592(7) Uani 1 4 d . . . C15 C 0.0521(2) 1.1974(5) 0.3406(2) 0.0612(8) Uani 1 4 d . . . C16 C 0.07687(19) 1.2593(5) 0.27769(19) 0.0576(7) Uani 1 4 d . . . C17 C 0.0661(4) 0.7442(6) 0.4687(3) 0.0948(13) Uani 1 4 d . . . C18 C 0.3691(2) 0.9772(6) 0.3219(2) 0.0720(9) Uani 1 4 d . . . C19 C 0.4543(3) 0.9903(9) 0.3662(2) 0.0931(12) Uani 1 4 d . . . C20 C 0.5133(3) 0.8178(12) 0.3664(3) 0.1066(16) Uani 1 4 d . . . C21 C 0.4887(3) 0.6408(11) 0.3237(3) 0.1051(16) Uani 1 4 d . . . C22 C 0.4044(2) 0.6224(7) 0.2805(2) 0.0772(10) Uani 1 4 d . . . H4 H 0.14342 1.29062 0.15036 0.0632 Uiso 1 4 calc R . . H8 H 0.31704 0.73427 0.1059 0.0834 Uiso 1 4 calc R . . H9 H 0.37526 0.736 0.00077 0.1090 Uiso 1 4 calc R . . H10 H 0.34873 1.03237 -0.07863 0.1028 Uiso 1 4 calc R . . H11 H 0.25857 1.31429 -0.05516 0.1071 Uiso 1 4 calc R . . H12 H 0.2003 1.31291 0.04891 0.0883 Uiso 1 4 calc R . . H13 H 0.14956 0.71923 0.36408 0.0649 Uiso 1 4 calc R . . H15 H 0.01691 1.2909 0.36216 0.0734 Uiso 1 4 calc R . . H16 H 0.0587 1.39471 0.25652 0.0691 Uiso 1 4 calc R . . H17A H 0.0409 0.73589 0.51183 0.1137 Uiso 1 4 calc R . . H17B H 0.04034 0.63204 0.43434 0.1137 Uiso 1 4 calc R . . H17C H 0.12955 0.7229 0.48251 0.1137 Uiso 1 4 calc R . . H18 H 0.32925 1.09297 0.32086 0.0864 Uiso 1 4 calc R . . H19 H 0.47145 1.11365 0.3953 0.1117 Uiso 1 4 calc R . . H20 H 0.57023 0.82456 0.39626 0.1279 Uiso 1 4 calc R . . H21 H 0.52966 0.52826 0.3233 0.1261 Uiso 1 4 calc R . . H22 H 0.38827 0.49716 0.25209 0.0926 Uiso 1 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As1 0.05601(19) 0.03796(16) 0.0622(2) 0.00182(13) 0.01596(13) -0.00324(13) O23 0.0946(17) 0.0735(15) 0.0774(15) 0.0175(13) 0.0395(13) 0.0051(13) C2 0.0400(13) 0.0454(14) 0.0667(18) -0.0006(11) 0.0062(12) -0.0042(13) C3 0.0451(14) 0.0434(14) 0.0633(18) -0.0021(12) 0.0036(12) -0.0039(13) C4 0.0505(15) 0.0396(13) 0.0632(18) -0.0026(12) 0.0009(13) 0.0010(13) C5 0.0533(15) 0.0481(14) 0.0549(16) -0.0097(13) 0.0029(13) -0.0017(13) C6 0.0552(16) 0.0586(17) 0.0537(17) -0.0076(14) 0.0018(13) -0.0051(14) C7 0.0514(15) 0.0643(18) 0.0548(16) 0.0122(13) 0.0195(13) 0.0138(14) C8 0.079(2) 0.075(2) 0.0566(19) 0.0015(18) 0.0185(16) -0.0007(17) C9 0.099(3) 0.102(3) 0.074(2) 0.005(3) 0.024(2) -0.011(2) C10 0.091(3) 0.112(3) 0.056(2) -0.009(3) 0.0207(19) -0.000(2) C11 0.089(3) 0.107(3) 0.068(2) -0.010(2) 0.009(2) 0.019(2) C12 0.073(2) 0.076(2) 0.071(2) -0.0014(17) 0.0118(17) 0.0109(17) C13 0.0497(15) 0.0469(15) 0.0658(18) 0.0037(13) 0.0125(13) -0.0017(14) C14 0.0533(16) 0.0586(17) 0.0656(19) 0.0021(14) 0.0119(14) -0.0047(14) C15 0.0550(16) 0.0538(17) 0.074(2) 0.0099(13) 0.0110(15) -0.0073(14) C16 0.0510(15) 0.0442(14) 0.075(2) 0.0081(13) 0.0068(13) -0.0048(15) C17 0.125(3) 0.086(3) 0.086(3) 0.029(2) 0.050(3) 0.020(2) C18 0.0528(17) 0.078(2) 0.082(2) 0.0057(16) 0.0072(16) -0.0020(19) C19 0.067(2) 0.115(3) 0.091(3) -0.006(2) 0.000(2) 0.001(2) C20 0.051(2) 0.166(5) 0.097(3) 0.011(3) 0.003(2) 0.036(3) C21 0.069(3) 0.131(4) 0.119(4) 0.048(3) 0.027(3) 0.039(3) C22 0.073(2) 0.082(2) 0.083(2) 0.0291(19) 0.0292(19) 0.016(2) 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; As As 0.0499 2.0058 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C2 As1 C5 86.19(13) yes . . . C2 As1 C7 99.37(12) yes . . . C5 As1 C7 101.39(12) yes . . . C14 O23 C17 118.5(3) yes . . . As1 C2 C3 110.6(2) yes . . . As1 C2 C13 127.5(2) yes . . . C3 C2 C13 121.9(3) yes . . . C2 C3 C4 115.0(3) yes . . . C2 C3 C16 118.4(3) yes . . . C4 C3 C16 126.6(3) yes . . . C3 C4 C5 117.8(3) yes . . . As1 C5 C4 110.0(2) yes . . . As1 C5 C6 122.1(2) yes . . . C4 C5 C6 127.6(3) yes . . . C5 C6 C8 121.3(3) yes . . . C5 C6 C12 121.4(3) yes . . . C8 C6 C12 117.2(3) yes . . . As1 C7 C18 122.9(2) yes . . . As1 C7 C22 117.9(2) yes . . . C18 C7 C22 119.2(3) yes . . . C6 C8 C9 122.4(4) yes . . . C8 C9 C10 119.3(4) yes . . . C9 C10 C11 119.5(4) yes . . . C10 C11 C12 121.1(4) yes . . . C6 C12 C11 120.4(4) yes . . . C2 C13 C14 117.8(3) yes . . . O23 C14 C13 124.1(3) yes . . . O23 C14 C15 115.2(3) yes . . . C13 C14 C15 120.7(3) yes . . . C14 C15 C16 120.9(3) yes . . . C3 C16 C15 120.4(3) yes . . . C7 C18 C19 120.0(4) yes . . . C18 C19 C20 119.3(4) yes . . . C19 C20 C21 120.2(4) yes . . . C20 C21 C22 121.5(5) yes . . . C7 C22 C21 119.7(4) yes . . . C3 C4 H4 121.072 no . . . C5 C4 H4 121.083 no . . . C6 C8 H8 118.795 no . . . C9 C8 H8 118.798 no . . . C8 C9 H9 120.345 no . . . C10 C9 H9 120.344 no . . . C9 C10 H10 120.255 no . . . C11 C10 H10 120.262 no . . . C10 C11 H11 119.456 no . . . C12 C11 H11 119.462 no . . . C6 C12 H12 119.772 no . . . C11 C12 H12 119.785 no . . . C2 C13 H13 121.126 no . . . C14 C13 H13 121.110 no . . . C14 C15 H15 119.563 no . . . C16 C15 H15 119.569 no . . . C3 C16 H16 119.796 no . . . C15 C16 H16 119.781 no . . . O23 C17 H17A 109.471 no . . . O23 C17 H17B 109.473 no . . . O23 C17 H17C 109.472 no . . . H17A C17 H17B 109.468 no . . . H17A C17 H17C 109.465 no . . . H17B C17 H17C 109.478 no . . . C7 C18 H18 119.991 no . . . C19 C18 H18 119.997 no . . . C18 C19 H19 120.324 no . . . C20 C19 H19 120.336 no . . . C19 C20 H20 119.882 no . . . C21 C20 H20 119.878 no . . . C20 C21 H21 119.265 no . . . C22 C21 H21 119.268 no . . . C7 C22 H22 120.169 no . . . C21 C22 H22 120.159 no . . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 As1 C2 1.938(3) yes . . As1 C5 1.954(3) yes . . As1 C7 1.956(3) yes . . O23 C14 1.360(4) yes . . O23 C17 1.406(5) yes . . C2 C3 1.394(4) yes . . C2 C13 1.389(4) yes . . C3 C4 1.435(4) yes . . C3 C16 1.397(4) yes . . C4 C5 1.354(4) yes . . C5 C6 1.463(5) yes . . C6 C8 1.367(5) yes . . C6 C12 1.408(5) yes . . C7 C18 1.386(5) yes . . C7 C22 1.387(5) yes . . C8 C9 1.390(6) yes . . C9 C10 1.371(6) yes . . C10 C11 1.375(7) yes . . C11 C12 1.370(6) yes . . C13 C14 1.391(4) yes . . C14 C15 1.389(4) yes . . C15 C16 1.353(5) yes . . C18 C19 1.390(5) yes . . C19 C20 1.385(8) yes . . C20 C21 1.343(9) yes . . C21 C22 1.373(6) yes . . C4 H4 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C11 H11 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . C17 H17A 0.960 no . . C17 H17B 0.960 no . . C17 H17C 0.960 no . . C18 H18 0.930 no . . C19 H19 0.930 no . . C20 H20 0.930 no . . C21 H21 0.930 no . . C22 H22 0.930 no . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 As1 C8 3.255(4) no . . O23 C16 3.580(4) no . . C2 C15 2.746(5) no . . C2 C18 3.212(4) no . . C3 C14 2.774(5) no . . C4 C12 3.025(5) no . . C5 C18 3.493(4) no . . C6 C10 2.794(5) no . . C7 C20 2.762(5) no . . C8 C11 2.728(6) no . . C9 C12 2.757(6) no . . C13 C16 2.793(4) no . . C13 C17 2.814(6) no . . C18 C21 2.743(7) no . . C19 C22 2.758(6) no . . O23 O23 3.113(4) no . 3_576 O23 C17 3.308(6) no . 3_576 C6 C17 3.598(5) no . 4_564 C13 C16 3.531(4) no . 2_545 C14 C16 3.573(4) no . 2_545 C16 C13 3.531(4) no . 2_555 C16 C14 3.573(4) no . 2_555 C17 O23 3.308(6) no . 3_576 C17 C6 3.598(5) no . 4_565 As1 H8 2.7787 no . . As1 H13 3.1383 no . . As1 H18 3.0308 no . . As1 H22 2.9185 no . . O23 H13 2.6549 no . . O23 H15 2.4637 no . . C2 H4 3.2429 no . . C2 H16 3.2399 no . . C2 H18 2.8100 no . . C3 H13 3.2728 no . . C3 H15 3.2259 no . . C3 H18 3.0938 no . . C4 H12 2.7416 no . . C4 H16 2.7372 no . . C4 H18 3.3284 no . . C5 H8 2.6123 no . . C5 H12 2.6691 no . . C5 H18 3.2476 no . . C6 H4 2.7504 no . . C6 H9 3.2476 no . . C6 H11 3.2483 no . . C7 H8 3.1756 no . . C7 H19 3.2440 no . . C7 H21 3.2228 no . . C8 H10 3.2265 no . . C8 H12 3.2121 no . . C9 H11 3.2090 no . . C10 H8 3.2150 no . . C10 H12 3.2253 no . . C11 H9 3.2148 no . . C12 H4 2.7836 no . . C12 H8 3.2123 no . . C12 H10 3.2275 no . . C13 H15 3.2494 no . . C13 H17B 2.7716 no . . C13 H17C 2.7244 no . . C13 H18 3.4608 no . . C14 H16 3.2229 no . . C14 H17A 3.1711 no . . C14 H17B 2.6095 no . . C14 H17C 2.6095 no . . C15 H13 3.2584 no . . C16 H4 2.7678 no . . C17 H13 2.5418 no . . C18 H20 3.2358 no . . C18 H22 3.2339 no . . C19 H21 3.2032 no . . C20 H18 3.2359 no . . C20 H22 3.2032 no . . C21 H19 3.2036 no . . C22 H8 3.3023 no . . C22 H18 3.2330 no . . C22 H20 3.2058 no . . H4 H12 2.2371 no . . H4 H16 2.6523 no . . H8 H9 2.3078 no . . H8 H22 3.0613 no . . H9 H10 2.3094 no . . H10 H11 2.3011 no . . H11 H12 2.2900 no . . H13 H17A 3.4934 no . . H13 H17B 2.3867 no . . H13 H17C 2.2798 no . . H15 H16 2.2742 no . . H18 H19 2.3241 no . . H19 H20 2.3186 no . . H20 H21 2.2614 no . . H21 H22 2.2951 no . . As1 H4 3.2225 no . 1_545 As1 H16 3.5157 no . 1_545 O23 H4 3.1838 no . 2_545 O23 H11 3.4977 no . 4_575 O23 H12 3.1377 no . 4_575 O23 H17A 2.6422 no . 3_576 C2 H11 3.5546 no . 4_575 C2 H15 3.3870 no . 2_545 C2 H16 3.5133 no . 1_545 C2 H16 3.2221 no . 2_545 C3 H15 3.3330 no . 2_545 C3 H16 3.1940 no . 2_545 C4 H15 3.4888 no . 2_545 C4 H17B 3.3264 no . 2_555 C5 H17C 3.4909 no . 4_564 C6 H17A 3.5947 no . 4_564 C6 H17C 2.8301 no . 4_564 C6 H20 3.2706 no . 2_655 C6 H21 3.4028 no . 2_655 C7 H10 3.2753 no . 4_565 C7 H21 3.3219 no . 2_655 C8 H17C 2.8873 no . 4_564 C8 H20 3.4367 no . 2_655 C8 H21 3.0363 no . 2_655 C9 H13 3.5744 no . 4_564 C9 H17C 3.1969 no . 4_564 C9 H19 3.3698 no . 2_645 C9 H20 3.4784 no . 2_655 C9 H21 3.4645 no . 2_655 C10 H13 3.2731 no . 4_564 C10 H17C 3.4343 no . 4_564 C10 H18 3.5166 no . 4_574 C10 H19 3.5543 no . 4_574 C10 H20 3.3018 no . 2_655 C11 H13 3.5572 no . 4_564 C11 H17C 3.3626 no . 4_564 C11 H18 3.4607 no . 4_574 C11 H20 3.0992 no . 2_655 C12 H17C 3.0850 no . 4_564 C12 H20 3.0682 no . 2_655 C13 H11 3.1515 no . 4_575 C13 H16 3.2912 no . 1_545 C13 H16 3.1067 no . 2_545 C14 H4 3.5615 no . 2_545 C14 H11 3.0279 no . 4_575 C14 H12 3.5883 no . 4_575 C14 H16 2.9080 no . 2_545 C14 H17A 3.4898 no . 3_576 C15 H11 3.3432 no . 4_575 C15 H13 3.4978 no . 1_565 C15 H16 2.8684 no . 2_545 C15 H17A 3.3647 no . 3_576 C15 H17B 3.1911 no . 1_565 C16 H13 3.3001 no . 1_565 C16 H16 3.0143 no . 2_545 C17 H4 3.5038 no . 2_545 C17 H12 3.5238 no . 4_575 C17 H15 3.3841 no . 1_545 C17 H17A 3.4069 no . 3_566 C17 H17B 3.5173 no . 3_566 C18 H9 3.5425 no . 4_565 C18 H10 3.5564 no . 4_575 C18 H11 3.3607 no . 4_575 C18 H21 3.3927 no . 2_655 C18 H22 3.4553 no . 1_565 C19 H9 3.5257 no . 2_655 C19 H9 3.2956 no . 4_565 C19 H10 3.5777 no . 4_575 C19 H21 3.5794 no . 2_655 C19 H22 3.5854 no . 2_655 C20 H8 3.5893 no . 2_655 C20 H22 3.1119 no . 2_655 C21 H10 3.2601 no . 4_565 C21 H19 3.5038 no . 1_545 C21 H21 3.5690 no . 2_655 C21 H22 3.3680 no . 2_655 C22 H10 3.0618 no . 4_565 C22 H18 3.5545 no . 1_545 C22 H21 3.4119 no . 2_655 H4 As1 3.2225 no . 1_565 H4 O23 3.1838 no . 2_555 H4 C14 3.5615 no . 2_555 H4 C17 3.5038 no . 2_555 H4 H17B 3.0762 no . 2_555 H8 C20 3.5893 no . 2_645 H8 H12 3.1776 no . 1_545 H8 H17C 3.2841 no . 4_564 H8 H19 3.3277 no . 2_645 H8 H20 3.0386 no . 2_645 H8 H21 3.0238 no . 2_655 H9 C18 3.5425 no . 4_564 H9 C19 3.5257 no . 2_645 H9 C19 3.2956 no . 4_564 H9 H11 3.1748 no . 1_545 H9 H19 2.8067 no . 2_645 H9 H19 3.4259 no . 4_564 H9 H20 3.1528 no . 2_645 H10 C7 3.2753 no . 4_564 H10 C18 3.5564 no . 4_574 H10 C19 3.5777 no . 4_574 H10 C21 3.2601 no . 4_564 H10 C22 3.0618 no . 4_564 H10 H13 3.3796 no . 4_564 H10 H18 2.9199 no . 4_574 H10 H19 2.9655 no . 4_574 H10 H22 3.3236 no . 4_564 H11 O23 3.4977 no . 4_574 H11 C2 3.5546 no . 4_574 H11 C13 3.1515 no . 4_574 H11 C14 3.0279 no . 4_574 H11 C15 3.3432 no . 4_574 H11 C18 3.3607 no . 4_574 H11 H9 3.1748 no . 1_565 H11 H13 3.4697 no . 4_574 H11 H17C 3.5933 no . 4_574 H11 H18 2.7967 no . 4_574 H11 H19 3.5969 no . 4_574 H11 H20 3.5082 no . 2_655 H12 O23 3.1377 no . 4_574 H12 C14 3.5883 no . 4_574 H12 C17 3.5238 no . 4_574 H12 H8 3.1776 no . 1_565 H12 H17C 3.5726 no . 4_564 H12 H17C 3.1797 no . 4_574 H12 H20 3.4491 no . 2_655 H13 C9 3.5744 no . 4_565 H13 C10 3.2731 no . 4_565 H13 C11 3.5572 no . 4_565 H13 C15 3.4978 no . 1_545 H13 C16 3.3001 no . 1_545 H13 H10 3.3796 no . 4_565 H13 H11 3.4697 no . 4_575 H13 H15 3.3013 no . 1_545 H13 H16 2.9404 no . 1_545 H15 C2 3.3870 no . 2_555 H15 C3 3.3330 no . 2_555 H15 C4 3.4888 no . 2_555 H15 C17 3.3841 no . 1_565 H15 H13 3.3013 no . 1_565 H15 H16 3.3050 no . 2_545 H15 H17A 2.6718 no . 3_576 H15 H17B 2.4552 no . 1_565 H16 As1 3.5157 no . 1_565 H16 C2 3.5133 no . 1_565 H16 C2 3.2221 no . 2_555 H16 C3 3.1940 no . 2_555 H16 C13 3.2912 no . 1_565 H16 C13 3.1067 no . 2_555 H16 C14 2.9080 no . 2_555 H16 C15 2.8684 no . 2_555 H16 C16 3.0143 no . 2_555 H16 H13 2.9404 no . 1_565 H16 H15 3.3050 no . 2_555 H16 H16 3.5174 no . 2_545 H16 H16 3.5174 no . 2_555 H17A O23 2.6422 no . 3_576 H17A C6 3.5947 no . 4_565 H17A C14 3.4898 no . 3_576 H17A C15 3.3647 no . 3_576 H17A C17 3.4069 no . 3_566 H17A H15 2.6718 no . 3_576 H17A H17A 3.1268 no . 3_566 H17A H17A 3.4450 no . 3_576 H17A H17B 2.8431 no . 3_566 H17B C4 3.3264 no . 2_545 H17B C15 3.1911 no . 1_545 H17B C17 3.5173 no . 3_566 H17B H4 3.0762 no . 2_545 H17B H15 2.4552 no . 1_545 H17B H17A 2.8431 no . 3_566 H17B H17B 3.3622 no . 3_566 H17C C5 3.4909 no . 4_565 H17C C6 2.8301 no . 4_565 H17C C8 2.8873 no . 4_565 H17C C9 3.1969 no . 4_565 H17C C10 3.4343 no . 4_565 H17C C11 3.3626 no . 4_565 H17C C12 3.0850 no . 4_565 H17C H8 3.2841 no . 4_565 H17C H11 3.5933 no . 4_575 H17C H12 3.5726 no . 4_565 H17C H12 3.1797 no . 4_575 H18 C10 3.5166 no . 4_575 H18 C11 3.4607 no . 4_575 H18 C22 3.5545 no . 1_565 H18 H10 2.9199 no . 4_575 H18 H11 2.7967 no . 4_575 H18 H22 2.9967 no . 1_565 H19 C9 3.3698 no . 2_655 H19 C10 3.5543 no . 4_575 H19 C21 3.5038 no . 1_565 H19 H8 3.3277 no . 2_655 H19 H9 2.8067 no . 2_655 H19 H9 3.4259 no . 4_565 H19 H10 2.9655 no . 4_575 H19 H11 3.5969 no . 4_575 H19 H21 3.0735 no . 1_565 H19 H22 3.5630 no . 1_565 H20 C6 3.2706 no . 2_645 H20 C8 3.4367 no . 2_645 H20 C9 3.4784 no . 2_645 H20 C10 3.3018 no . 2_645 H20 C11 3.0992 no . 2_645 H20 C12 3.0682 no . 2_645 H20 H8 3.0386 no . 2_655 H20 H9 3.1528 no . 2_655 H20 H11 3.5082 no . 2_645 H20 H12 3.4491 no . 2_645 H20 H22 3.1315 no . 2_655 H21 C6 3.4028 no . 2_645 H21 C7 3.3219 no . 2_645 H21 C8 3.0363 no . 2_645 H21 C9 3.4645 no . 2_645 H21 C18 3.3927 no . 2_645 H21 C19 3.5794 no . 2_645 H21 C21 3.5690 no . 2_645 H21 C22 3.4119 no . 2_645 H21 H8 3.0238 no . 2_645 H21 H19 3.0735 no . 1_545 H21 H22 3.5241 no . 2_655 H22 C18 3.4553 no . 1_545 H22 C19 3.5854 no . 2_645 H22 C20 3.1119 no . 2_645 H22 C21 3.3680 no . 2_645 H22 H10 3.3236 no . 4_565 H22 H18 2.9967 no . 1_545 H22 H19 3.5630 no . 1_545 H22 H20 3.1315 no . 2_645 H22 H21 3.5241 no . 2_645 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C2 As1 C5 C4 -5.61(16) no . . . . C2 As1 C5 C6 -179.88(19) no . . . . C5 As1 C2 C3 4.28(15) no . . . . C5 As1 C2 C13 -178.8(2) no . . . . C2 As1 C7 C18 -30.4(3) no . . . . C2 As1 C7 C22 148.2(2) no . . . . C7 As1 C2 C3 105.21(16) no . . . . C7 As1 C2 C13 -77.9(2) no . . . . C5 As1 C7 C18 57.5(3) no . . . . C5 As1 C7 C22 -123.9(2) no . . . . C7 As1 C5 C4 -104.42(18) no . . . . C7 As1 C5 C6 81.3(2) no . . . . C17 O23 C14 C13 -4.1(4) no . . . . C17 O23 C14 C15 175.2(3) no . . . . As1 C2 C3 C4 -2.2(3) no . . . . As1 C2 C3 C16 177.34(15) no . . . . As1 C2 C13 C14 -176.44(15) no . . . . C3 C2 C13 C14 0.1(4) no . . . . C13 C2 C3 C4 -179.3(2) no . . . . C13 C2 C3 C16 0.3(4) no . . . . C2 C3 C4 C5 -2.6(3) no . . . . C2 C3 C16 C15 -0.4(4) no . . . . C4 C3 C16 C15 179.1(2) no . . . . C16 C3 C4 C5 177.9(2) no . . . . C3 C4 C5 As1 5.9(3) no . . . . C3 C4 C5 C6 179.8(2) no . . . . As1 C5 C6 C8 -6.8(3) no . . . . As1 C5 C6 C12 173.03(16) no . . . . C4 C5 C6 C8 -180.0(2) no . . . . C4 C5 C6 C12 -0.2(4) no . . . . C5 C6 C8 C9 178.8(2) no . . . . C5 C6 C12 C11 -178.9(2) no . . . . C8 C6 C12 C11 0.9(4) no . . . . C12 C6 C8 C9 -1.1(4) no . . . . As1 C7 C18 C19 177.2(2) no . . . . As1 C7 C22 C21 -178.4(2) no . . . . C18 C7 C22 C21 0.2(5) no . . . . C22 C7 C18 C19 -1.4(5) no . . . . C6 C8 C9 C10 1.3(6) no . . . . C8 C9 C10 C11 -1.4(6) no . . . . C9 C10 C11 C12 1.4(6) no . . . . C10 C11 C12 C6 -1.1(6) no . . . . C2 C13 C14 O23 178.9(2) no . . . . C2 C13 C14 C15 -0.4(4) no . . . . O23 C14 C15 C16 -179.0(2) no . . . . C13 C14 C15 C16 0.3(4) no . . . . C14 C15 C16 C3 0.1(4) no . . . . C7 C18 C19 C20 0.9(6) no . . . . C18 C19 C20 C21 0.7(8) no . . . . C19 C20 C21 C22 -1.9(9) no . . . . C20 C21 C22 C7 1.4(8) no . . . .