#------------------------------------------------------------------------------ #$Date: 2021-01-07 08:10:53 +0200 (Thu, 07 Jan 2021) $ #$Revision: 260730 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705349.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_7705349 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_absolute_configuration 'CHOOSE rm ad rmad syn or unk' _chemical_formula_moiety 'C22 H20 As N' _chemical_formula_sum 'C22 H20 As N' _chemical_formula_weight 373.33 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 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 105.269(11) _cell_angle_gamma 90.0000 _cell_formula_units_Z 2 _cell_length_a 10.302(3) _cell_length_b 6.1145(14) _cell_length_c 14.508(3) _cell_measurement_reflns_used 2370 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 8.03 _cell_volume 881.6(4) _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 'SIR2011 (Burla, et al., 2012)' _diffrn_ambient_temperature 273 _diffrn_detector_area_resol_mean 13.653 _diffrn_measured_fraction_theta_full 0.957 _diffrn_measured_fraction_theta_max 0.964 _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 0.0315 _diffrn_reflns_Laue_measured_fraction_full 0.957 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 9033 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 8.026 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.930 _exptl_absorpt_correction_T_max 0.908 _exptl_absorpt_correction_T_min 0.769 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chip _exptl_crystal_F_000 384.00 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.190 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.38 _refine_diff_density_min -0.21 _refine_ls_abs_structure_details ; Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.056(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 217 _refine_ls_number_reflns 3909 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0298 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.0592 _reflns_number_gt 3300 _reflns_number_total 3909 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0dt02669g2.cif _cod_data_source_block 7a _cod_depositor_comments 'Adding full bibliography for 7705347--7705349.cif.' _cod_database_code 7705349 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL Ars_Ph-N(Me)2_H(KI-120) CELL 0.71075 10.30190 6.11450 14.50830 90.00000 105.26930 90.00000 ZERR 2 0.00313 0.00135 0.00336 0.00000 0.01060 0.00000 LATT -1 SYMM -X, .50+Y, -Z SFAC C H AS N UNIT 44 40 2 2 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.050 0.250 0.190 WGHT 0.022100 FVAR 1.99044 AS1 3 1.044084 0.693510 0.226891 11.00000 0.05224 0.03780 = 0.04744 -0.00232 0.01555 -0.00534 N24 4 0.495181 0.399777 -0.146288 11.00000 0.05320 0.05261 = 0.04881 -0.00523 0.00705 -0.00292 C1 1 0.992512 0.439646 0.142778 11.00000 0.04572 0.04122 = 0.03724 0.00070 0.01724 -0.00624 C2 1 0.867069 0.431743 0.066764 11.00000 0.04952 0.03908 = 0.03368 -0.00010 0.01545 -0.00142 C3 1 1.316851 0.187680 0.276947 11.00000 0.05324 0.06231 = 0.04745 0.00342 0.01912 0.00436 AFIX 43 H3 2 1.322064 0.057677 0.244841 11.00000 -1.20000 AFIX 0 C4 1 0.615998 0.410740 -0.077456 11.00000 0.04967 0.04525 = 0.03658 -0.00025 0.01585 -0.00378 C6 1 1.206936 0.327535 0.244563 11.00000 0.04490 0.04868 = 0.04399 0.00522 0.02090 -0.00090 C7 1 1.202469 0.524664 0.292777 11.00000 0.04361 0.05010 = 0.04658 -0.00001 0.01905 -0.00995 C8 1 1.092057 0.289519 0.162428 11.00000 0.05349 0.04094 = 0.04114 -0.00198 0.01769 0.00029 AFIX 43 H8 2 1.087602 0.165336 0.124710 11.00000 -1.20000 AFIX 0 C9 1 0.651953 0.591973 -0.017516 11.00000 0.05417 0.04347 = 0.04986 -0.00421 0.00890 0.00817 AFIX 43 H9 2 0.593020 0.709717 -0.024436 11.00000 -1.20000 AFIX 0 C10 1 0.831220 0.250633 0.005888 11.00000 0.05320 0.04736 = 0.04691 -0.00660 0.01657 0.00328 AFIX 43 H10 2 0.890684 0.133606 0.012856 11.00000 -1.20000 AFIX 0 C11 1 0.711083 0.239992 -0.063832 11.00000 0.05531 0.04413 = 0.04574 -0.00963 0.01509 -0.00430 AFIX 43 H11 2 0.692295 0.117100 -0.102854 11.00000 -1.20000 AFIX 0 C12 1 0.773127 0.600373 0.051863 11.00000 0.06067 0.03911 = 0.04916 -0.01188 0.01160 0.00154 AFIX 43 H12 2 0.792696 0.724186 0.090257 11.00000 -1.20000 AFIX 0 C13 1 1.418400 0.244152 0.357498 11.00000 0.04737 0.10025 = 0.04970 0.01522 0.01480 0.01027 AFIX 43 H13 2 1.490609 0.149858 0.380114 11.00000 -1.20000 AFIX 0 C14 1 0.462583 0.212534 -0.209910 11.00000 0.05659 0.07998 = 0.06962 -0.02336 0.00736 -0.01227 AFIX 33 H14A 2 0.375045 0.232505 -0.252959 11.00000 -1.20000 H14B 2 0.528268 0.199247 -0.245819 11.00000 -1.20000 H14C 2 0.462906 0.082169 -0.172976 11.00000 -1.20000 AFIX 0 C15 1 1.305544 0.580382 0.372475 11.00000 0.05022 0.07137 = 0.04883 -0.00820 0.01408 -0.01278 AFIX 43 H15 2 1.302360 0.711588 0.404229 11.00000 -1.20000 AFIX 0 C16 1 0.870056 0.453947 0.326151 11.00000 0.05163 0.05132 = 0.05234 -0.00053 0.01589 -0.00313 AFIX 43 H16 2 0.874012 0.336855 0.286069 11.00000 -1.20000 AFIX 0 C17 1 1.412590 0.439275 0.404028 11.00000 0.04893 0.09812 = 0.04579 0.00090 0.01009 -0.00624 AFIX 43 H17 2 1.481663 0.476137 0.457305 11.00000 -1.20000 AFIX 0 C18 1 0.398907 0.576698 -0.160743 11.00000 0.05690 0.07260 = 0.06333 0.00069 0.00779 0.00427 AFIX 33 H18A 2 0.321435 0.539333 -0.211481 11.00000 -1.20000 H18B 2 0.372067 0.600940 -0.103025 11.00000 -1.20000 H18C 2 0.439263 0.707350 -0.177325 11.00000 -1.20000 AFIX 0 C19 1 0.929013 0.821580 0.377860 11.00000 0.05660 0.06154 = 0.05866 -0.01918 0.01170 -0.00478 AFIX 43 H19 2 0.971316 0.953115 0.371763 11.00000 -1.20000 AFIX 0 C20 1 0.799000 0.435907 0.394498 11.00000 0.05502 0.08307 = 0.06803 0.01287 0.02426 -0.00192 AFIX 43 H20 2 0.754126 0.306387 0.399687 11.00000 -1.20000 AFIX 0 C21 1 0.858493 0.798611 0.448019 11.00000 0.07065 0.10502 = 0.04947 -0.02231 0.01827 0.01524 AFIX 43 H21 2 0.855898 0.913393 0.489554 11.00000 -1.20000 AFIX 0 C22 1 0.793930 0.607324 0.454892 11.00000 0.05781 0.11637 = 0.05054 0.01547 0.02238 0.02015 AFIX 43 H22 2 0.746118 0.592486 0.500697 11.00000 -1.20000 AFIX 0 C23 1 0.935500 0.649045 0.318029 11.00000 0.04432 0.04903 = 0.03717 -0.00250 0.00452 0.00259 HKLF 4 REM Ars_Ph-N(Me)2_H(KI-120) REM R1 = 0.0298 for 3300 Fo > 4sig(Fo) and 0.0403 for all 3909 data REM 217 parameters refined using 1 restraints END WGHT 0.0221 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.380, deepest hole -0.208, 1-sigma level 0.039 Q1 1 0.8629 0.6963 0.3158 11.00000 0.05 0.38 Q2 1 0.9516 0.6914 0.2840 11.00000 0.05 0.23 Q3 1 0.9674 0.6907 0.3547 11.00000 0.05 0.22 Q4 1 0.4151 0.7012 -0.1076 11.00000 0.05 0.19 Q5 1 1.1674 0.6812 0.1532 11.00000 0.05 0.17 Q6 1 0.9985 0.5854 0.1642 11.00000 0.05 0.17 Q7 1 0.9973 0.8318 0.1746 11.00000 0.05 0.16 Q8 1 0.9627 0.6908 0.1992 11.00000 0.05 0.16 Q9 1 1.0406 0.5397 0.2177 11.00000 0.05 0.16 Q10 1 1.1039 0.4192 0.3172 11.00000 0.05 0.15 Q11 1 0.8194 0.1871 0.0776 11.00000 0.05 0.15 Q12 1 1.0284 0.8324 0.2130 11.00000 0.05 0.15 Q13 1 1.0992 0.5748 0.2957 11.00000 0.05 0.14 Q14 1 0.6051 0.1923 -0.2587 11.00000 0.05 0.14 Q15 1 1.2961 0.4388 0.5003 11.00000 0.05 0.14 Q16 1 1.1159 0.7838 0.2953 11.00000 0.05 0.14 Q17 1 1.4805 0.3903 0.5395 11.00000 0.05 0.14 Q18 1 0.9415 0.4199 0.1175 11.00000 0.05 0.14 Q19 1 1.0453 0.4179 0.1356 11.00000 0.05 0.13 Q20 1 0.5430 0.3416 -0.1024 11.00000 0.05 0.13 Q21 1 1.1376 0.6168 0.2800 11.00000 0.05 0.13 Q22 1 1.3224 0.1836 0.4428 11.00000 0.05 0.13 Q23 1 0.8473 0.3307 0.0437 11.00000 0.05 0.13 Q24 1 1.3320 0.2039 0.3164 11.00000 0.05 0.13 Q25 1 0.9241 0.5706 0.3196 11.00000 0.05 0.13 ; _shelxl_hkl_file ; 0 0 6 2040.56 47.16 0 0 6 2034.74 66.84 0 0 -6 2068.02 65.83 0 0 7 2669.62 60.31 0 0 7 2630.15 83.18 0 0 8 543.66 21.34 0 0 8 593.22 130.61 0 0 -8 560.47 39.69 0 0 9 874.18 27.28 0 0 9 864.16 189.24 0 0 -9 891.39 53.52 0 0 10 718.48 165.80 0 0 -10 668.35 48.74 0 0 11 1822.62 81.53 0 0 -11 1931.08 79.51 0 0 12 24.26 13.55 0 0 -12 35.32 31.43 0 0 13 3888.33 125.12 0 0 -13 3860.80 107.54 0 0 14 534.17 96.90 0 0 -14 524.80 50.45 0 0 15 121.03 30.15 0 0 -15 95.95 38.86 0 0 16 66.50 30.99 0 0 -16 89.81 30.14 0 0 17 12.98 22.17 0 0 -17 25.02 27.57 0 0 18 160.17 48.88 0 0 -18 143.96 42.36 0 1 -5 9670.40 204.61 0 -1 -5 9812.07 201.85 0 -1 510170.25 196.66 0 1 -6 4258.13 110.64 0 1 6 4288.05 120.79 0 -1 -6 4207.27 97.14 0 -1 6 4270.33 112.48 0 -1 6 4284.99 88.38 0 -1 -6 4448.70 111.22 0 1 -7 567.67 40.35 0 1 7 605.53 37.51 0 -1 -7 581.33 28.68 0 -1 7 683.92 115.76 0 -1 7 578.06 18.81 0 -1 -7 570.55 34.88 0 1 -8 8172.47 213.86 0 1 8 8438.34 216.35 0 -1 -8 8049.46 189.11 0 -1 8 7862.18 227.52 0 -1 8 7845.95 173.32 0 1 9 79.23 28.32 0 1 -9 95.88 35.71 0 -1 -9 61.42 12.50 0 -1 9 63.31 25.30 0 -1 -9 37.29 19.12 0 1 10 2403.59 104.85 0 1 -10 2212.96 102.91 0 -1 -10 2328.54 83.95 0 -1 10 2382.68 110.81 0 -1 -10 1946.96 89.82 0 1 11 5.79 7.27 0 1 11 24.72 15.80 0 1 -11 58.15 33.96 0 -1 11 56.73 29.07 0 -1 -11 51.97 36.31 0 1 12 2842.08 130.77 0 1 -12 2792.25 112.89 0 -1 12 3115.29 126.31 0 -1 -12 3087.00 118.66 0 1 -13 609.35 53.06 0 1 13 666.99 179.30 0 -1 13 608.01 147.89 0 -1 -13 627.26 53.28 0 1 -14 545.55 51.90 0 1 14 521.96 122.60 0 -1 14 441.41 87.51 0 -1 -14 458.02 48.01 0 1 15 109.68 33.01 0 1 -15 88.40 41.37 0 -1 15 25.89 22.67 0 -1 -15 25.23 27.95 0 1 16 51.07 24.48 0 1 -16 132.47 41.52 0 -1 16 144.24 39.91 0 -1 -16 149.34 41.66 0 1 -17 130.77 46.63 0 1 17 98.78 44.09 0 -1 17 200.81 68.80 0 -1 -17 105.91 39.27 0 1 -18 26.02 28.46 0 -1 -18 9.04 24.91 0 2 -417248.99 348.89 0 -2 -417734.67 355.28 0 -2 417661.76 356.97 0 -2 -416637.73 322.21 0 -2 417257.72 337.67 0 -2 -417518.81 348.68 0 2 -5 5175.28 134.38 0 2 5 5106.04 117.80 0 -2 -5 4624.60 113.92 0 -2 5 4758.75 120.81 0 -2 5 4660.39 105.29 0 -2 -5 4829.00 117.65 0 2 -6 1423.50 63.16 0 -2 6 1173.12 105.37 0 -2 -6 1083.88 48.50 0 -2 -6 1122.69 51.03 0 2 7 4181.12 121.10 0 2 -7 3833.54 118.24 0 -2 -7 3836.38 111.27 0 -2 7 3756.65 121.11 0 -2 -7 3768.39 110.71 0 2 8 773.85 136.51 0 2 -8 768.87 52.55 0 -2 -8 629.05 38.00 0 -2 8 593.79 131.55 0 -2 -8 663.30 48.09 0 2 9 4472.65 162.91 0 2 -9 4535.10 169.76 0 -2 -9 4479.34 155.70 0 -2 9 4318.25 163.38 0 -2 -9 4426.96 161.63 0 2 10 81.58 27.40 0 2 -10 114.16 54.36 0 -2 -10 78.37 21.59 0 -2 10 67.93 24.44 0 -2 -10 63.28 21.99 0 2 11 524.09 123.38 0 2 -11 437.09 53.25 0 -2 -11 551.00 38.42 0 -2 11 607.14 97.31 0 -2 -11 503.54 46.03 0 2 12 263.28 53.28 0 2 -12 186.23 46.81 0 -2 -12 235.28 25.48 0 -2 12 299.42 56.53 0 -2 -12 232.59 38.09 0 2 13 448.13 120.72 0 2 -13 374.94 58.30 0 -2 13 360.33 92.22 0 -2 -13 290.49 45.58 0 2 14 57.44 12.90 0 2 -14 88.66 48.99 0 -2 14 58.45 18.90 0 -2 -14 1.30 27.24 0 2 15 411.76 109.96 0 2 -15 409.02 55.91 0 -2 15 475.73 84.40 0 -2 -15 445.30 55.17 0 2 16 144.66 37.44 0 2 -16 118.62 49.65 0 -2 16 53.67 25.71 0 2 17 67.57 30.45 0 2 -17 135.10 49.32 0 -2 17 103.81 42.80 0 -2 -17 198.41 48.85 0 3 0 52.98 22.01 0 -3 0 -2.44 3.35 0 -3 0 1.53 20.25 0 3 -1 5542.73 138.89 0 3 1 5352.49 135.12 0 -3 1 5526.60 113.72 0 -3 -1 5306.62 134.04 0 -3 1 5307.58 132.15 0 3 -2 1919.80 69.32 0 3 2 1830.48 62.73 0 -3 2 1976.82 51.98 0 -3 -2 1805.32 70.08 0 -3 2 1864.48 69.09 0 3 3 7477.78 197.29 0 3 -3 7416.96 191.57 0 -3 3 7435.13 185.84 0 -3 3 7717.28 182.42 0 3 4 2706.97 100.88 0 3 -4 2846.38 96.97 0 3 4 2850.16 73.55 0 -3 4 2687.54 79.61 0 -3 4 2644.19 82.55 0 -3 -4 2802.54 93.95 0 3 5 3700.67 115.76 0 3 -5 3822.75 124.10 0 3 5 3914.36 100.55 0 -3 5 3701.35 113.43 0 -3 5 3670.57 104.46 0 -3 -5 3857.42 118.56 0 3 6 3794.72 103.57 0 3 -6 3869.64 120.36 0 3 6 4001.15 92.96 0 -3 6 3667.49 117.59 0 -3 6 3785.58 94.51 0 -3 -6 3815.20 116.01 0 3 -7 739.47 61.18 0 3 7 695.24 71.79 0 -3 -7 607.52 49.21 0 -3 7 622.46 125.84 0 -3 7 563.99 34.02 0 -3 -7 592.66 43.04 0 3 -8 2957.45 107.03 0 3 8 3071.39 85.94 0 -3 -8 3035.16 108.60 0 -3 8 3020.03 187.49 0 -3 8 3132.20 80.63 0 -3 -8 3053.28 97.16 0 3 -9 166.17 36.33 0 3 9 139.91 32.56 0 -3 -9 197.69 36.94 0 -3 9 157.52 41.68 0 -3 9 183.96 19.27 0 -3 -9 169.94 33.79 0 3 10 2536.12 108.56 0 3 -10 2503.96 109.55 0 -3 -10 2427.04 93.38 0 -3 10 2260.24 124.62 0 -3 -10 2307.11 95.15 0 3 11 50.51 14.84 0 3 -11 34.42 32.02 0 -3 -11 30.90 25.25 0 -3 11 28.44 15.53 0 -3 -11 21.04 25.29 0 3 12 1374.76 217.00 0 3 -12 1574.82 92.77 0 -3 -12 1212.51 56.59 0 -3 12 1362.13 121.59 0 -3 -12 1235.62 70.90 0 3 13 5.57 14.13 0 3 -13 34.23 48.21 0 -3 -13 21.48 23.82 0 -3 13 -28.57 31.69 0 -3 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55.46 -10 2 6 364.30 46.65 -10 2 6 271.80 58.53 10 -2 -6 359.46 54.96 -10 -2 6 380.63 51.84 10 2 -5 132.89 43.37 -10 2 5 111.10 28.12 -10 -2 5 142.50 45.76 10 -2 -5 154.97 51.37 10 2 -4 214.87 48.79 -10 2 4 168.35 32.56 -10 -2 4 221.83 47.77 10 -2 -4 201.31 54.48 10 2 -3 24.85 17.12 -10 2 3 -5.44 21.80 -10 -2 3 11.78 28.04 10 -2 -3 25.25 39.25 10 2 -2 656.58 107.06 -10 2 2 663.93 50.11 -10 -2 2 615.22 56.32 10 -2 -2 580.94 54.72 10 2 -1 280.30 56.78 -10 2 1 229.09 39.90 -10 -2 1 256.18 47.82 10 -2 -1 209.06 60.81 10 2 0 682.34 207.49 -10 2 0 707.46 54.48 -10 -2 0 786.11 70.64 10 -2 0 788.96 74.95 10 2 1 255.09 95.66 -10 2 -1 236.01 40.41 -10 -2 -1 302.33 47.64 10 -2 1 217.25 48.50 10 2 2 343.23 77.66 -10 2 -2 360.17 47.84 -10 -2 -2 278.58 46.00 10 -2 2 331.06 64.77 10 2 3 218.14 54.46 -10 2 -3 224.00 41.30 -10 -2 -3 250.53 44.31 10 -2 3 217.40 65.52 10 2 4 62.09 53.22 -10 2 -4 124.72 35.45 -10 -2 -4 216.41 44.24 10 -2 4 149.63 58.69 10 2 5 214.67 62.84 -10 2 -5 213.61 43.32 -10 -2 -5 197.56 43.87 10 -2 5 257.90 62.62 10 2 6 70.12 36.35 -10 2 -6 7.66 27.95 -10 -2 -6 26.22 13.19 10 -2 6 40.49 38.17 10 2 7 38.50 37.14 -10 2 -7 4.34 28.94 -10 -2 -7 11.17 30.23 10 -2 7 29.70 34.53 -10 3 13 5.55 19.56 -10 -3 13 -20.91 37.06 -10 3 12 105.74 31.84 -10 3 12 106.17 29.35 10 -3 -12 107.51 33.25 -10 -3 12 127.62 54.84 -10 3 11 57.11 30.85 -10 3 11 11.61 6.68 10 -3 -11 16.84 23.83 -10 -3 11 -8.84 31.58 10 3 -10 164.31 41.22 -10 3 10 135.42 31.67 -10 3 10 119.32 45.67 10 -3 -10 258.49 42.23 -10 -3 10 218.51 50.22 10 3 -9 158.66 39.70 -10 3 9 121.26 29.00 -10 3 9 141.44 28.73 10 -3 -9 151.86 34.74 -10 -3 9 138.06 33.22 10 3 -8 257.02 44.52 -10 3 8 249.70 36.69 -10 3 8 256.78 57.33 10 -3 -8 253.50 47.88 -10 -3 8 259.12 54.95 10 3 -7 240.44 42.78 -10 3 7 200.11 31.20 -10 3 7 177.72 48.77 10 -3 -7 283.27 53.19 -10 -3 7 238.54 47.29 10 3 -6 35.26 17.53 -10 3 6 78.72 27.27 -10 3 6 28.01 8.56 10 -3 -6 62.92 33.04 -10 -3 6 59.74 33.75 10 3 -5 407.16 80.87 -10 3 5 344.83 36.53 -10 3 5 324.77 32.53 10 -3 -5 254.24 51.70 -10 -3 5 262.77 48.47 10 3 -4 14.56 17.80 -10 3 4 -8.38 19.15 -10 -3 4 4.48 28.09 10 -3 -4 -10.85 32.46 10 3 -3 714.29 192.44 -10 3 3 702.32 49.83 -10 -3 3 599.76 57.38 10 -3 -3 680.23 69.84 10 3 -2 -3.23 32.56 -10 3 2 11.34 22.19 -10 -3 2 25.92 27.80 10 -3 -2 18.06 41.55 10 3 -1 482.86 108.89 -10 3 1 491.36 91.23 -10 -3 1 433.05 52.10 10 -3 -1 522.68 69.32 10 3 0 37.26 24.41 -10 3 0 29.72 22.71 -10 -3 0 27.08 29.19 10 -3 0 48.24 59.24 10 3 1 335.32 85.36 -10 3 -1 358.81 46.23 -10 -3 -1 334.94 83.04 10 -3 1 346.33 68.86 10 3 2 101.55 35.53 -10 3 -2 56.19 33.31 -10 -3 -2 86.84 37.76 10 -3 2 18.02 37.14 10 3 3 88.92 38.45 -10 3 -3 38.52 25.47 -10 -3 -3 73.94 37.51 10 -3 3 21.75 35.79 10 3 4 69.87 33.00 -10 3 -4 13.64 25.18 -10 -3 -4 53.02 28.81 10 -3 4 94.13 50.70 10 3 5 67.79 41.53 -10 3 -5 46.33 36.54 -10 -3 -5 34.54 28.76 10 -3 5 34.24 36.99 10 3 6 154.41 47.69 -10 3 -6 171.68 42.88 10 -3 6 84.38 48.49 -10 4 11 188.73 33.90 -10 -4 11 158.49 48.61 10 -4 -11 158.45 50.06 -10 4 10 65.99 26.52 -10 -4 10 87.40 36.83 10 -4 -10 63.51 39.98 10 4 -9 108.74 43.46 -10 4 9 115.95 34.60 -10 -4 9 223.44 60.49 10 -4 -9 167.60 45.63 10 4 -8 78.46 26.75 -10 4 8 66.59 23.67 -10 -4 8 48.62 30.57 10 -4 -8 46.74 30.38 10 4 -7 177.34 42.08 -10 4 7 161.43 47.76 -10 -4 7 202.97 42.26 10 -4 -7 206.32 53.82 10 4 -6 118.48 31.89 -10 4 6 124.97 33.94 -10 -4 6 123.86 38.33 10 -4 -6 102.58 45.98 10 4 -5 11.50 15.09 -10 4 5 29.28 17.63 -10 -4 5 36.07 37.11 10 -4 -5 11.31 32.34 10 4 -4 478.50 96.40 10 -4 -4 531.14 69.49 -10 -4 4 549.71 55.78 10 4 -3 -13.39 34.48 -10 4 3 34.60 21.21 -10 -4 3 -18.23 25.52 10 -4 -3 -2.87 41.40 10 4 -2 455.27 122.97 -10 4 2 468.74 44.35 -10 -4 2 399.89 48.88 10 -4 -2 367.26 52.47 10 4 -1 45.79 27.65 -10 4 1 21.61 19.96 -10 -4 1 7.15 27.19 10 -4 -1 16.90 39.87 10 4 0 212.81 58.67 -10 4 0 187.37 33.15 -10 -4 0 167.02 42.26 10 -4 0 184.51 46.04 10 4 1 44.71 34.91 -10 4 -1 33.02 21.61 -10 -4 -1 46.08 39.45 10 -4 1 30.80 40.09 10 4 2 302.40 77.29 -10 4 -2 253.70 37.30 -10 -4 -2 267.16 45.28 10 -4 2 227.88 60.07 10 4 3 159.29 53.02 -10 4 -3 134.71 34.80 -10 -4 -3 126.76 37.39 10 -4 3 114.28 56.88 10 4 4 15.66 42.46 -10 4 -4 54.67 33.25 -10 -4 -4 12.19 24.43 10 -4 4 -4.28 33.09 10 5 -7 80.94 27.97 -10 5 7 81.74 29.61 -10 -5 7 85.30 39.57 10 -5 -7 100.02 47.63 10 5 -6 73.45 28.59 -10 5 6 30.79 22.43 -10 -5 6 106.02 46.18 10 -5 -6 70.56 37.72 10 5 -5 141.19 35.28 10 -5 -5 219.42 44.98 -10 -5 5 174.95 41.03 10 5 -4 17.67 18.88 10 -5 -4 -12.04 31.59 -10 -5 4 15.37 24.70 10 5 -3 224.35 48.02 10 -5 -3 244.09 62.64 -10 -5 3 159.99 40.75 10 5 -2 1.30 9.86 10 -5 -2 -11.27 36.13 -10 -5 2 46.65 25.85 10 5 -1 118.76 45.50 10 -5 -1 174.90 58.29 -10 -5 1 133.01 35.68 10 5 0 6.31 21.63 10 -5 0 60.60 52.97 -10 -5 0 21.71 24.15 -11 0 14 84.99 40.87 -11 0 13 111.75 50.91 -11 0 12 0.93 29.86 11 0 -11 228.11 37.45 -11 0 11 187.88 41.40 11 0 -10 0.69 25.77 -11 0 10 -10.04 32.55 11 0 -9 338.75 46.11 -11 0 9 381.65 65.94 11 0 -8 52.35 46.42 -11 0 8 74.21 45.69 11 0 -7 303.21 53.41 -11 0 7 234.74 53.21 11 0 -6 372.13 49.28 -11 0 6 322.96 48.17 11 0 -5 -45.96 43.39 -11 0 5 8.72 27.91 11 0 -4 35.67 45.57 -11 0 4 30.18 28.42 11 0 -3 22.05 40.38 -11 0 3 38.05 41.33 11 0 -2 397.67 70.41 -11 0 2 385.01 61.16 11 0 -1 41.75 51.59 -11 0 1 52.63 32.56 11 0 0 785.41 93.84 -11 0 0 656.47 118.73 11 0 1 22.61 49.81 -11 0 -1 4.76 31.87 11 0 2 352.77 80.14 -11 0 -2 266.58 51.08 11 0 3 12.26 53.91 -11 0 -3 57.38 41.60 11 0 4 210.08 68.22 -11 0 -4 191.42 51.71 11 0 5 11.11 45.69 -11 0 -5 138.87 61.54 11 0 6 72.21 61.33 -11 0 -6 5.55 27.58 -11 1 14 310.55 56.35 -11 -1 14 198.75 55.72 -11 1 13 -0.65 30.85 -11 -1 13 7.03 37.09 -11 1 12 372.50 56.73 11 -1 -12 370.22 42.83 -11 -1 12 297.80 61.18 11 1 -11 26.04 29.66 -11 1 11 8.78 31.29 -11 -1 11 -22.12 34.86 11 -1 -11 -7.49 19.55 11 1 -10 475.05 52.95 -11 1 10 480.58 66.08 11 -1 -10 437.35 49.29 -11 -1 10 417.21 70.85 11 1 -9 20.45 28.22 -11 1 9 60.21 44.32 -11 -1 9 11.07 35.74 11 -1 -9 13.18 26.01 11 1 -8 379.36 62.41 -11 1 8 326.48 55.54 -11 -1 8 286.89 57.59 11 -1 -8 317.55 52.60 11 1 -7 108.43 52.06 -11 1 7 159.89 40.97 -11 -1 7 91.53 36.14 11 -1 -7 134.39 46.12 11 1 -6 393.16 56.11 -11 1 6 346.90 53.19 -11 -1 6 477.08 66.04 11 -1 -6 474.40 63.14 11 1 -5 169.34 59.01 -11 1 5 150.29 42.45 -11 -1 5 134.31 36.83 11 -1 -5 226.00 58.86 11 1 -4 576.83 78.68 -11 1 4 547.08 51.91 11 -1 -4 422.54 64.03 -11 -1 4 457.27 57.36 11 1 -3 88.09 54.61 -11 1 3 119.61 38.85 -11 -1 3 87.90 36.00 11 -1 -3 74.04 40.83 11 1 -2 127.05 57.29 -11 1 2 115.84 34.77 -11 -1 2 69.42 35.80 11 -1 -2 128.66 46.79 11 1 -1 264.90 68.08 -11 1 1 223.18 42.76 -11 -1 1 278.08 54.89 11 -1 -1 222.18 71.87 11 1 0 38.38 45.82 -11 1 0 48.82 29.88 -11 -1 0 21.39 35.11 11 -1 0 66.31 53.56 11 1 1 204.24 68.03 -11 1 -1 331.06 64.53 -11 -1 -1 216.86 61.66 11 -1 1 153.92 53.89 11 1 2 31.53 44.92 -11 1 -2 4.80 29.30 -11 -1 -2 37.46 35.15 11 -1 2 -2.17 53.21 11 1 3 221.08 73.82 -11 1 -3 217.27 51.78 -11 -1 -3 211.90 53.86 11 -1 3 235.65 58.58 11 1 4 87.01 66.62 -11 1 -4 55.74 38.98 -11 -1 -4 19.70 33.52 11 -1 4 13.03 39.44 11 1 5 182.53 65.92 -11 1 -5 118.80 43.34 -11 -1 -5 156.57 48.03 11 -1 5 159.81 63.93 -11 2 13 7.41 15.00 -11 -2 13 126.32 53.17 -11 2 12 11.58 26.65 -11 -2 12 -4.47 40.94 11 -2 -12 34.02 34.16 -11 2 11 66.57 38.13 -11 -2 11 139.25 43.14 11 -2 -11 141.75 36.95 11 2 -10 77.12 32.00 -11 2 10 49.43 27.41 -11 -2 10 73.99 40.26 11 -2 -10 71.24 37.44 11 2 -9 238.74 48.36 -11 2 9 193.03 39.95 -11 -2 9 123.41 55.97 11 -2 -9 230.81 48.17 11 2 -8 107.01 37.89 -11 2 8 38.77 24.89 -11 -2 8 62.47 39.83 11 -2 -8 105.99 42.43 11 2 -7 220.53 50.88 -11 2 7 135.40 35.41 -11 -2 7 180.64 55.40 11 -2 -7 199.74 47.86 11 2 -6 162.89 38.41 -11 2 6 193.35 35.84 -11 -2 6 197.21 53.48 11 -2 -6 177.63 50.53 11 2 -5 173.31 40.74 -11 2 5 192.64 38.78 -11 -2 5 223.59 65.72 11 -2 -5 217.16 54.80 11 2 -4 370.61 66.57 -11 2 4 370.61 44.37 -11 -2 4 328.41 52.87 11 -2 -4 348.44 58.17 11 2 -3 130.05 53.44 -11 2 3 59.29 25.69 -11 -2 3 47.54 34.41 11 -2 -3 72.91 44.30 11 2 -2 394.18 61.77 -11 2 2 369.73 47.35 -11 -2 2 370.33 56.75 11 -2 -2 473.75 79.21 11 2 -1 8.49 43.98 -11 2 1 52.15 26.71 -11 -2 1 4.17 31.85 11 -2 -1 52.43 49.75 11 2 0 151.17 70.84 -11 2 0 150.24 41.93 -11 -2 0 223.38 54.44 11 -2 0 202.57 51.66 11 2 1 3.18 41.36 -11 2 -1 -10.19 27.54 -11 -2 -1 16.36 31.77 11 -2 1 8.49 45.27 11 2 2 283.30 69.13 -11 2 -2 261.47 44.39 -11 -2 -2 358.13 53.54 11 -2 2 275.86 59.28 11 2 3 -6.56 44.66 -11 2 -3 40.11 13.00 -11 -2 -3 22.06 29.14 11 -2 3 29.96 42.50 11 2 4 148.25 60.58 -11 2 -4 101.83 40.95 -11 -2 -4 60.50 33.45 11 -2 4 50.57 46.03 11 2 5 6.62 40.28 -11 2 -5 8.11 26.23 -11 -2 -5 29.95 32.30 11 -2 5 -20.37 39.20 -11 3 11 -12.37 19.95 -11 -3 11 32.88 36.68 11 -3 -11 7.21 24.55 -11 3 10 100.51 33.06 -11 -3 10 64.59 37.78 11 -3 -10 60.28 31.00 11 3 -9 69.01 35.40 -11 3 9 53.54 27.80 -11 -3 9 64.02 45.76 11 -3 -9 51.47 30.98 11 3 -8 178.35 46.43 -11 3 8 209.68 36.92 -11 -3 8 138.71 44.46 11 -3 -8 165.28 44.40 11 3 -7 154.05 41.63 -11 3 7 94.69 31.66 -11 -3 7 125.69 41.93 11 -3 -7 114.43 36.77 11 3 -6 112.64 35.43 -11 3 6 70.88 30.00 -11 -3 6 182.31 43.20 11 -3 -6 175.33 54.35 11 3 -5 161.23 32.83 -11 3 5 142.29 31.15 -11 -3 5 210.00 56.16 11 -3 -5 166.67 46.84 11 3 -4 22.27 14.23 -11 3 4 49.39 21.77 -11 -3 4 19.46 40.25 11 -3 -4 22.82 40.89 11 3 -3 286.97 84.62 -11 3 3 304.98 42.93 -11 -3 3 300.64 51.76 11 -3 -3 183.39 45.63 11 3 -2 16.69 23.62 -11 3 2 29.11 23.20 -11 -3 2 6.97 28.80 11 -3 -2 4.19 44.26 11 3 -1 145.70 41.90 -11 3 1 130.10 43.09 -11 -3 1 185.46 56.94 11 -3 -1 162.90 64.05 11 3 0 23.10 20.38 -11 3 0 10.12 21.94 -11 -3 0 19.74 31.72 11 -3 0 26.15 47.38 11 3 1 124.34 46.43 -11 3 -1 105.86 36.45 -11 -3 -1 117.82 46.80 11 -3 1 100.12 57.30 11 3 2 47.40 31.84 -11 3 -2 1.88 23.35 -11 -3 -2 41.44 22.11 11 -3 2 6.02 40.89 11 3 3 142.32 46.16 -11 3 -3 70.03 27.96 -11 -3 -3 57.86 29.23 11 -3 3 113.19 44.17 11 4 -8 10.55 30.02 11 -4 -8 77.52 45.15 -11 -4 8 15.01 31.12 11 4 -7 141.46 26.90 11 -4 -7 164.83 50.38 -11 -4 7 242.38 50.71 11 4 -6 36.72 21.50 11 -4 -6 45.23 33.91 -11 -4 6 45.71 31.25 11 4 -5 37.99 27.83 11 -4 -5 50.88 50.49 -11 -4 5 48.10 31.17 11 4 -4 94.49 32.20 11 -4 -4 125.91 52.51 -11 -4 4 147.28 46.67 11 4 -3 -1.27 24.19 11 -4 -3 102.94 59.72 -11 -4 3 -1.36 27.76 11 4 -2 231.49 66.80 11 -4 -2 341.02 63.20 -11 -4 2 288.23 47.00 11 4 -1 56.36 26.37 11 -4 -1 44.70 41.04 -11 -4 1 46.72 39.92 11 4 0 178.84 61.38 11 -4 0 208.62 50.15 -11 -4 0 232.86 46.34 -12 0 12 68.51 49.07 12 0 -11 84.67 29.35 -12 0 11 102.07 38.24 12 0 -10 1.99 26.51 -12 0 10 14.03 30.14 12 0 -9 225.90 49.64 -12 0 9 284.98 60.77 12 0 -8 55.59 50.01 -12 0 8 48.00 44.54 12 0 -7 954.20 71.87 -12 0 7 1026.17 84.67 12 0 -6 372.94 61.38 -12 0 6 343.94 59.88 12 0 -5 27.81 43.86 -12 0 5 12.44 35.56 12 0 -4 253.62 62.23 -12 0 4 238.84 54.29 12 0 -3 77.67 64.03 -12 0 3 72.52 46.53 12 0 -2 259.67 57.92 -12 0 2 258.24 57.67 12 0 -1 25.38 57.09 -12 0 1 -4.32 35.17 12 0 0 255.68 64.78 -12 0 0 301.64 57.10 12 0 1 -5.53 55.06 -12 0 -1 0.95 17.94 12 0 2 199.18 69.56 -12 0 -2 98.42 45.01 12 0 3 -26.31 45.39 -12 0 -3 13.69 30.96 -12 1 12 148.43 46.59 -12 -1 12 104.75 39.84 -12 1 11 0.72 29.01 -12 -1 11 11.85 33.30 12 -1 -11 24.57 25.00 12 1 -10 108.26 40.89 -12 1 10 100.63 44.37 12 -1 -10 143.35 42.57 -12 -1 10 100.50 52.36 12 1 -9 -14.44 30.46 -12 1 9 16.90 29.69 -12 -1 9 32.68 38.30 12 -1 -9 -11.48 29.30 12 1 -8 343.79 54.98 -12 1 8 338.94 60.85 12 -1 -8 411.37 59.46 -12 -1 8 358.10 63.41 12 1 -7 37.63 36.91 -12 1 7 25.88 39.79 -12 -1 7 2.82 34.06 12 -1 -7 6.80 32.35 12 1 -6 174.50 50.91 -12 1 6 116.35 32.85 -12 -1 6 114.86 37.15 12 -1 -6 73.83 37.07 12 1 -5 52.88 40.43 -12 1 5 81.32 31.63 12 -1 -5 48.71 43.36 -12 -1 5 28.09 33.42 12 1 -4 67.23 58.60 -12 1 4 42.52 30.88 -12 -1 4 45.30 34.77 12 -1 -4 53.41 38.61 12 1 -3 -16.25 37.93 -12 1 3 48.41 29.45 -12 -1 3 29.93 33.79 12 -1 -3 64.20 64.67 12 1 -2 6.19 47.70 -12 1 2 37.65 27.31 -12 -1 2 37.01 34.26 12 -1 -2 37.84 48.04 12 1 -1 224.15 71.01 -12 1 1 272.23 46.71 -12 -1 1 286.17 55.64 12 -1 -1 206.30 76.29 12 1 0 -20.31 53.27 -12 1 0 19.53 26.16 -12 -1 0 -25.42 32.93 12 -1 0 -18.43 51.42 12 1 1 249.06 70.76 -12 1 -1 349.39 49.48 -12 -1 -1 303.06 58.63 12 -1 1 378.59 82.22 12 1 2 32.72 51.59 -12 1 -2 -16.01 29.74 12 -1 2 105.27 60.47 -12 -1 -2 -21.00 30.61 12 1 3 82.63 68.23 -12 1 -3 80.35 40.58 -12 -1 -3 111.27 45.98 12 -1 3 104.19 44.63 -12 2 11 212.65 43.93 -12 -2 11 202.60 59.02 12 -2 -11 195.06 42.57 12 2 -10 -4.14 25.78 -12 2 10 20.35 26.08 -12 -2 10 4.58 36.47 12 -2 -10 9.23 28.38 12 2 -9 166.85 45.77 -12 2 9 154.23 39.20 -12 -2 9 216.38 58.54 12 -2 -9 162.54 43.33 12 2 -8 24.54 32.78 -12 2 8 0.99 23.83 -12 -2 8 -15.25 37.34 12 -2 -8 57.30 46.04 12 2 -7 157.40 50.33 -12 2 7 127.61 39.57 -12 -2 7 180.51 57.73 12 -2 -7 165.91 57.07 12 2 -6 179.68 54.63 -12 2 6 102.32 39.25 -12 -2 6 162.27 62.81 12 -2 -6 38.39 42.22 12 2 -5 224.54 52.19 -12 2 5 257.16 42.80 -12 -2 5 232.18 53.83 12 -2 -5 234.75 60.08 12 2 -4 139.41 65.69 -12 2 4 106.07 36.62 -12 -2 4 110.15 46.06 12 -2 -4 184.65 60.41 12 2 -3 338.65 63.16 -12 2 3 299.68 50.79 -12 -2 3 265.53 60.47 12 -2 -3 369.72 79.43 12 2 -2 87.05 42.57 -12 2 2 172.11 49.02 -12 -2 2 208.94 49.60 12 -2 -2 176.58 71.29 12 2 -1 -32.09 40.26 -12 2 1 37.16 36.90 -12 -2 1 3.25 30.07 12 -2 -1 10.32 45.75 12 2 0 68.19 51.64 -12 2 0 60.51 37.04 -12 -2 0 58.20 32.80 12 -2 0 77.31 54.07 12 2 1 -15.19 40.90 -12 2 -1 -1.18 24.68 -12 -2 -1 42.70 32.27 12 -2 1 -7.92 46.17 12 2 2 83.07 61.37 -12 2 -2 166.12 43.00 -12 -2 -2 42.02 17.87 12 -2 2 150.93 50.06 12 3 -8 148.25 47.70 -12 3 8 138.48 35.75 -12 -3 8 178.06 61.29 12 -3 -8 172.12 51.44 12 3 -7 43.82 47.81 -12 3 7 60.45 32.45 -12 -3 7 22.44 34.46 12 -3 -7 32.08 34.11 12 3 -6 282.24 56.64 -12 3 6 186.28 37.15 -12 -3 6 196.44 49.66 12 -3 -6 190.98 52.73 12 3 -5 -4.24 36.97 -12 3 5 10.18 22.97 -12 -3 5 29.58 45.37 12 -3 -5 44.61 36.51 12 3 -4 111.36 56.28 -12 3 4 97.56 34.38 -12 -3 4 114.71 44.60 12 -3 -4 130.52 57.62 12 3 -3 147.72 54.22 -12 3 3 31.51 24.23 -12 -3 3 31.69 41.86 12 -3 -3 80.59 40.72 12 3 -2 38.20 27.44 -12 3 2 23.08 32.16 -12 -3 2 42.26 31.07 12 -3 -2 -1.05 43.01 12 3 -1 195.47 57.33 -12 3 1 187.14 37.72 -12 -3 1 251.25 53.73 12 -3 -1 141.21 54.82 13 0 -9 242.29 52.96 -13 0 9 257.03 63.22 13 0 -8 25.54 36.41 -13 0 8 -17.67 32.35 13 0 -7 214.83 58.25 -13 0 7 208.95 52.47 13 0 -6 -26.68 39.84 -13 0 6 35.63 43.67 13 0 -5 167.30 68.13 -13 0 5 143.24 46.39 13 0 -4 45.44 46.68 -13 0 4 31.37 31.31 13 0 -3 188.34 74.62 -13 0 3 105.06 41.72 13 0 -2 81.38 62.33 -13 0 2 -34.10 28.38 13 0 -1 42.05 53.81 -13 0 1 17.12 30.11 13 1 -8 54.76 50.46 -13 1 8 109.12 44.38 13 -1 -8 119.47 60.21 -13 -1 8 51.67 35.91 13 1 -7 59.61 41.33 -13 1 7 -14.42 28.70 -13 -1 7 18.25 32.63 13 -1 -7 19.80 37.94 13 1 -6 57.69 42.87 -13 1 6 1.41 28.68 13 -1 -6 81.20 41.67 -13 -1 6 47.63 35.38 13 1 -5 45.84 59.85 -13 1 5 43.83 30.78 -13 -1 5 7.18 32.57 13 -1 -5 24.79 43.03 13 1 -4 114.69 63.23 -13 1 4 40.67 31.84 -13 -1 4 88.53 35.34 13 -1 -4 113.68 68.38 13 1 -3 80.17 50.13 -13 1 3 89.08 33.31 13 -1 -3 58.25 64.41 -13 -1 3 32.74 31.29 13 1 -2 121.15 48.20 -13 1 2 40.78 43.80 -13 -1 2 45.19 31.73 13 -1 -2 61.89 45.82 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,1/2+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_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group As1 As 1.04408(3) 0.69351(8) 0.22689(2) 0.04537(12) Uani 1 2 d . . . N24 N 0.4952(3) 0.3998(5) -0.1463(2) 0.0527(8) Uani 1 2 d . . . C1 C 0.9925(4) 0.4396(6) 0.1428(2) 0.0402(8) Uani 1 2 d . . . C2 C 0.8671(3) 0.4317(5) 0.0668(2) 0.0399(7) Uani 1 2 d . . . C3 C 1.3169(3) 0.1877(11) 0.2769(2) 0.0532(8) Uani 1 2 d . . . C4 C 0.6160(4) 0.4107(6) -0.0775(2) 0.0430(8) Uani 1 2 d . . . C6 C 1.2069(4) 0.3275(6) 0.2446(3) 0.0441(8) Uani 1 2 d . . . C7 C 1.2025(4) 0.5247(6) 0.2928(3) 0.0454(8) Uani 1 2 d . . . C8 C 1.0921(4) 0.2895(6) 0.1624(3) 0.0442(8) Uani 1 2 d . . . C9 C 0.6520(4) 0.5920(6) -0.0175(3) 0.0501(9) Uani 1 2 d . . . C10 C 0.8312(4) 0.2506(6) 0.0059(3) 0.0485(10) Uani 1 2 d . . . C11 C 0.7111(4) 0.2400(6) -0.0638(3) 0.0481(10) Uani 1 2 d . . . C12 C 0.7731(4) 0.6004(6) 0.0519(3) 0.0502(9) Uani 1 2 d . . . C13 C 1.4184(4) 0.2442(9) 0.3575(3) 0.0654(16) Uani 1 2 d . . . C14 C 0.4626(4) 0.2125(16) -0.2099(3) 0.0705(12) Uani 1 2 d . . . C15 C 1.3055(4) 0.5804(7) 0.3725(3) 0.0566(10) Uani 1 2 d . . . C16 C 0.8701(4) 0.4540(7) 0.3262(3) 0.0513(9) Uani 1 2 d . . . C17 C 1.4126(4) 0.4393(9) 0.4040(3) 0.0647(12) Uani 1 2 d . . . C18 C 0.3989(5) 0.5767(8) -0.1607(3) 0.0658(11) Uani 1 2 d . . . C19 C 0.9290(4) 0.8216(8) 0.3779(3) 0.0596(11) Uani 1 2 d . . . C20 C 0.7990(5) 0.4359(9) 0.3945(3) 0.0672(12) Uani 1 2 d . . . C21 C 0.8585(5) 0.7986(11) 0.4480(4) 0.0746(15) Uani 1 2 d . . . C22 C 0.7939(5) 0.6073(11) 0.4549(4) 0.0734(16) Uani 1 2 d . . . C23 C 0.9355(4) 0.6490(6) 0.3180(3) 0.0447(11) Uani 1 2 d . . . H3 H 1.32206 0.05768 0.24484 0.0639 Uiso 1 2 calc R . . H8 H 1.0876 0.16534 0.12471 0.0530 Uiso 1 2 calc R . . H9 H 0.59302 0.70972 -0.02444 0.0601 Uiso 1 2 calc R . . H10 H 0.89068 0.13361 0.01286 0.0582 Uiso 1 2 calc R . . H11 H 0.6923 0.1171 -0.10285 0.0577 Uiso 1 2 calc R . . H12 H 0.7927 0.72419 0.09026 0.0602 Uiso 1 2 calc R . . H13 H 1.49061 0.14986 0.38011 0.0785 Uiso 1 2 calc R . . H14A H 0.37504 0.23251 -0.25296 0.0846 Uiso 1 2 calc R . . H14B H 0.52827 0.19925 -0.24582 0.0846 Uiso 1 2 calc R . . H14C H 0.46291 0.08217 -0.17298 0.0846 Uiso 1 2 calc R . . H15 H 1.30236 0.71159 0.40423 0.0679 Uiso 1 2 calc R . . H16 H 0.87401 0.33685 0.28607 0.0616 Uiso 1 2 calc R . . H17 H 1.48166 0.47614 0.45731 0.0777 Uiso 1 2 calc R . . H18A H 0.32144 0.53933 -0.21148 0.0789 Uiso 1 2 calc R . . H18B H 0.37207 0.60094 -0.10302 0.0789 Uiso 1 2 calc R . . H18C H 0.43926 0.70735 -0.17732 0.0789 Uiso 1 2 calc R . . H19 H 0.97132 0.95311 0.37176 0.0715 Uiso 1 2 calc R . . H20 H 0.75413 0.30639 0.39969 0.0806 Uiso 1 2 calc R . . H21 H 0.8559 0.91339 0.48955 0.0895 Uiso 1 2 calc R . . H22 H 0.74612 0.59249 0.5007 0.0880 Uiso 1 2 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 0.0522(2) 0.03780(17) 0.04744(19) -0.0053(3) 0.01555(13) -0.0023(2) N24 0.053(2) 0.053(2) 0.0488(19) -0.0029(15) 0.0070(15) -0.0052(15) C1 0.046(2) 0.041(2) 0.0372(18) -0.0062(15) 0.0172(15) 0.0007(14) C2 0.050(2) 0.0391(19) 0.0337(18) -0.0014(15) 0.0155(15) -0.0001(14) C3 0.0532(19) 0.062(2) 0.0474(18) 0.004(3) 0.0191(14) 0.003(3) C4 0.050(2) 0.045(2) 0.0366(18) -0.0038(16) 0.0159(15) -0.0003(15) C6 0.045(2) 0.049(2) 0.044(2) -0.0009(16) 0.0209(16) 0.0052(16) C7 0.044(2) 0.050(2) 0.047(2) -0.0100(16) 0.0191(16) -0.0000(17) C8 0.053(2) 0.0409(19) 0.041(2) 0.0003(15) 0.0177(16) -0.0020(15) C9 0.054(2) 0.043(2) 0.050(2) 0.0082(16) 0.0089(18) -0.0042(16) C10 0.053(2) 0.047(3) 0.047(2) 0.0033(14) 0.0166(16) -0.0066(15) C11 0.055(2) 0.044(3) 0.0457(19) -0.0043(15) 0.0151(15) -0.0096(15) C12 0.061(3) 0.0391(19) 0.049(2) 0.0015(16) 0.0116(18) -0.0119(15) C13 0.047(2) 0.100(5) 0.050(2) 0.010(2) 0.0148(16) 0.015(2) C14 0.057(2) 0.080(3) 0.070(2) -0.012(3) 0.0074(18) -0.023(3) C15 0.050(3) 0.071(3) 0.049(2) -0.0128(19) 0.0141(19) -0.0082(18) C16 0.052(2) 0.051(2) 0.052(2) -0.0031(18) 0.0159(18) -0.0005(18) C17 0.049(3) 0.098(4) 0.046(2) -0.006(2) 0.0101(18) 0.001(2) C18 0.057(3) 0.073(3) 0.063(3) 0.004(2) 0.008(2) 0.001(2) C19 0.057(3) 0.062(3) 0.059(3) -0.005(2) 0.012(2) -0.019(2) C20 0.055(3) 0.083(3) 0.068(3) -0.002(2) 0.024(2) 0.013(3) C21 0.071(4) 0.105(4) 0.049(3) 0.015(3) 0.018(2) -0.022(3) C22 0.058(3) 0.116(5) 0.051(3) 0.020(3) 0.022(2) 0.015(2) C23 0.0443(19) 0.049(3) 0.0372(18) 0.0026(15) 0.0045(14) -0.0025(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 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) ; N N 0.0061 0.0033 ; 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 C1 As1 C7 86.60(14) yes . . . C1 As1 C23 101.58(16) yes . . . C7 As1 C23 98.50(16) yes . . . C4 N24 C14 120.8(3) yes . . . C4 N24 C18 121.6(3) yes . . . C14 N24 C18 117.6(3) yes . . . As1 C1 C2 122.5(2) yes . . . As1 C1 C8 109.9(2) yes . . . C2 C1 C8 127.5(3) yes . . . C1 C2 C10 122.3(3) yes . . . C1 C2 C12 122.2(3) yes . . . C10 C2 C12 115.5(3) yes . . . C6 C3 C13 119.6(5) yes . . . N24 C4 C9 122.1(3) yes . . . N24 C4 C11 121.9(3) yes . . . C9 C4 C11 116.1(3) yes . . . C3 C6 C7 119.3(3) yes . . . C3 C6 C8 126.0(4) yes . . . C7 C6 C8 114.7(3) yes . . . As1 C7 C6 110.1(2) yes . . . As1 C7 C15 129.3(3) yes . . . C6 C7 C15 120.5(3) yes . . . C1 C8 C6 118.1(3) yes . . . C4 C9 C12 121.5(3) yes . . . C2 C10 C11 122.4(3) yes . . . C4 C11 C10 121.6(3) yes . . . C2 C12 C9 122.9(3) yes . . . C3 C13 C17 120.4(4) yes . . . C7 C15 C17 119.4(4) yes . . . C20 C16 C23 119.3(4) yes . . . C13 C17 C15 120.8(4) yes . . . C21 C19 C23 120.0(5) yes . . . C16 C20 C22 120.8(5) yes . . . C19 C21 C22 119.6(5) yes . . . C20 C22 C21 120.4(6) yes . . . As1 C23 C16 123.4(3) yes . . . As1 C23 C19 116.7(3) yes . . . C16 C23 C19 119.9(4) yes . . . C6 C3 H3 120.198 no . . . C13 C3 H3 120.204 no . . . C1 C8 H8 120.928 no . . . C6 C8 H8 120.934 no . . . C4 C9 H9 119.233 no . . . C12 C9 H9 119.229 no . . . C2 C10 H10 118.810 no . . . C11 C10 H10 118.812 no . . . C4 C11 H11 119.185 no . . . C10 C11 H11 119.178 no . . . C2 C12 H12 118.551 no . . . C9 C12 H12 118.551 no . . . C3 C13 H13 119.811 no . . . C17 C13 H13 119.815 no . . . N24 C14 H14A 109.469 no . . . N24 C14 H14B 109.466 no . . . N24 C14 H14C 109.475 no . . . H14A C14 H14B 109.472 no . . . H14A C14 H14C 109.477 no . . . H14B C14 H14C 109.468 no . . . C7 C15 H15 120.293 no . . . C17 C15 H15 120.291 no . . . C20 C16 H16 120.355 no . . . C23 C16 H16 120.366 no . . . C13 C17 H17 119.597 no . . . C15 C17 H17 119.596 no . . . N24 C18 H18A 109.466 no . . . N24 C18 H18B 109.472 no . . . N24 C18 H18C 109.475 no . . . H18A C18 H18B 109.474 no . . . H18A C18 H18C 109.471 no . . . H18B C18 H18C 109.469 no . . . C21 C19 H19 120.014 no . . . C23 C19 H19 120.004 no . . . C16 C20 H20 119.609 no . . . C22 C20 H20 119.611 no . . . C19 C21 H21 120.174 no . . . C22 C21 H21 120.184 no . . . C20 C22 H22 119.793 no . . . C21 C22 H22 119.783 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 C1 1.959(3) yes . . As1 C7 1.955(3) yes . . As1 C23 1.963(4) yes . . N24 C4 1.377(4) yes . . N24 C14 1.453(9) yes . . N24 C18 1.445(6) yes . . C1 C2 1.462(4) yes . . C1 C8 1.350(5) yes . . C2 C10 1.404(5) yes . . C2 C12 1.391(5) yes . . C3 C6 1.398(6) yes . . C3 C13 1.391(5) yes . . C4 C9 1.397(5) yes . . C4 C11 1.409(5) yes . . C6 C7 1.400(5) yes . . C6 C8 1.460(4) yes . . C7 C15 1.391(5) yes . . C9 C12 1.383(5) yes . . C10 C11 1.378(5) yes . . C13 C17 1.380(7) yes . . C15 C17 1.380(6) yes . . C16 C20 1.383(7) yes . . C16 C23 1.390(6) yes . . C19 C21 1.405(8) yes . . C19 C23 1.379(6) yes . . C20 C22 1.376(8) yes . . C21 C22 1.362(9) yes . . C3 H3 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 . . C14 H14A 0.960 no . . C14 H14B 0.960 no . . C14 H14C 0.960 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . C17 H17 0.930 no . . C18 H18A 0.960 no . . C18 H18B 0.960 no . . C18 H18C 0.960 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 C12 3.291(4) no . . C1 C16 3.232(6) no . . C2 C4 2.869(4) no . . C3 C15 2.790(8) no . . C6 C17 2.780(5) no . . C7 C13 2.770(6) no . . C8 C10 3.037(5) no . . C9 C10 2.748(5) no . . C9 C18 2.876(5) no . . C11 C12 2.742(5) no . . C11 C14 2.866(5) no . . C16 C21 2.774(8) no . . C19 C20 2.754(7) no . . C22 C23 2.768(7) no . . N24 C3 3.518(6) no . 2_755 C3 N24 3.518(6) no . 2_745 C3 C4 3.575(6) no . 2_745 C4 C3 3.575(6) no . 2_755 As1 H12 2.8226 no . . As1 H15 3.1790 no . . As1 H16 3.0586 no . . As1 H19 2.8860 no . . N24 H9 2.6066 no . . N24 H11 2.6143 no . . C1 H10 2.6671 no . . C1 H12 2.6493 no . . C1 H16 2.7466 no . . C2 H8 2.7415 no . . C2 H9 3.2623 no . . C2 H11 3.2657 no . . C2 H16 3.2165 no . . C3 H8 2.7798 no . . C3 H17 3.2405 no . . C4 H10 3.2623 no . . C4 H12 3.2519 no . . C4 H14A 3.2409 no . . C4 H14B 2.7005 no . . C4 H14C 2.7005 no . . C4 H18A 3.2403 no . . C4 H18B 2.7045 no . . C4 H18C 2.7044 no . . C6 H13 3.2497 no . . C6 H15 3.2631 no . . C7 H3 3.2567 no . . C7 H8 3.2640 no . . C7 H16 3.5503 no . . C7 H17 3.2315 no . . C8 H3 2.7498 no . . C8 H10 2.7478 no . . C8 H16 3.2357 no . . C9 H11 3.2260 no . . C9 H18B 2.8233 no . . C9 H18C 2.8281 no . . C10 H8 2.7967 no . . C10 H12 3.2087 no . . C11 H9 3.2282 no . . C11 H14B 2.8216 no . . C11 H14C 2.8005 no . . C12 H10 3.2083 no . . C13 H15 3.2380 no . . C14 H11 2.5333 no . . C14 H18A 2.4678 no . . C14 H18B 3.1107 no . . C14 H18C 3.0814 no . . C15 H13 3.2351 no . . C16 H19 3.2370 no . . C16 H22 3.2348 no . . C17 H3 3.2425 no . . C18 H9 2.5471 no . . C18 H14A 2.4711 no . . C18 H14B 3.0810 no . . C18 H14C 3.1099 no . . C19 H16 3.2375 no . . C19 H22 3.2337 no . . C20 H21 3.2161 no . . C21 H20 3.2107 no . . C22 H16 3.2371 no . . C22 H19 3.2289 no . . C23 H12 3.2764 no . . C23 H20 3.2327 no . . C23 H21 3.2484 no . . H3 H8 2.6623 no . . H3 H13 2.3215 no . . H8 H10 2.2478 no . . H9 H12 2.2816 no . . H9 H18A 3.5040 no . . H9 H18B 2.3572 no . . H9 H18C 2.3619 no . . H10 H11 2.2799 no . . H11 H14A 3.4891 no . . H11 H14B 2.3588 no . . H11 H14C 2.3236 no . . H13 H17 2.3016 no . . H14A H18A 2.0885 no . . H14A H18B 3.1374 no . . H14A H18C 3.1128 no . . H14B H18A 3.1099 no . . H14B H18C 3.4584 no . . H14C H18A 3.1338 no . . H14C H18B 3.5310 no . . H15 H17 2.3083 no . . H16 H20 2.3129 no . . H19 H21 2.3374 no . . H20 H22 2.2975 no . . H21 H22 2.2916 no . . As1 H3 3.5825 no . 1_565 As1 H8 3.3275 no . 1_565 N24 H3 2.8177 no . 2_755 N24 H9 3.0817 no . 2_645 N24 H12 3.4466 no . 2_645 C1 H10 3.0635 no . 2_755 C2 H8 3.2647 no . 2_755 C2 H10 3.2565 no . 2_755 C2 H18B 3.3347 no . 2_645 C3 H14B 3.4711 no . 2_745 C3 H14B 3.5936 no . 2_755 C3 H15 3.4716 no . 1_545 C3 H18C 3.2140 no . 2_745 C3 H22 3.5026 no . 2_746 C4 H3 2.8156 no . 2_755 C4 H9 3.1638 no . 2_645 C4 H18B 3.2078 no . 2_645 C6 H11 3.0925 no . 2_755 C6 H14B 3.5470 no . 2_755 C7 H11 3.2652 no . 2_755 C7 H14B 3.2084 no . 2_755 C7 H21 3.4348 no . 2_746 C8 H10 3.3413 no . 2_755 C8 H11 3.2719 no . 2_755 C9 H3 3.3849 no . 2_755 C9 H8 3.4665 no . 2_755 C9 H11 3.5052 no . 1_565 C9 H14C 3.2810 no . 2_655 C9 H18B 3.5160 no . 2_645 C10 H8 3.3992 no . 2_755 C10 H12 3.5033 no . 1_545 C10 H18B 2.9604 no . 2_645 C11 H3 3.2116 no . 2_755 C11 H8 3.5792 no . 2_755 C11 H9 3.5616 no . 1_545 C11 H18B 2.8998 no . 2_645 C12 H8 3.2733 no . 2_755 C12 H10 3.5747 no . 1_565 C12 H14C 3.3562 no . 2_655 C12 H18B 3.5635 no . 2_645 C12 H18B 3.5695 no . 2_655 C13 H14B 3.3376 no . 2_755 C13 H15 3.5943 no . 1_545 C13 H17 3.0834 no . 2_846 C13 H18C 3.3247 no . 2_745 C13 H20 3.3715 no . 1_655 C13 H22 3.1307 no . 2_746 C14 H3 3.1977 no . 2_755 C14 H9 3.5936 no . 2_645 C14 H12 3.5127 no . 2_645 C14 H18C 3.1437 no . 1_545 C15 H3 3.4845 no . 1_565 C15 H14B 2.9144 no . 2_755 C15 H21 3.0934 no . 2_746 C16 H14A 2.9987 no . 2_655 C16 H18A 3.3702 no . 2_645 C16 H19 3.2466 no . 1_545 C16 H21 3.3474 no . 2_746 C17 H13 3.2887 no . 2_856 C17 H14B 2.9838 no . 2_755 C17 H17 3.4784 no . 2_846 C17 H21 3.5084 no . 2_746 C17 H22 3.4803 no . 1_655 C17 H22 3.2047 no . 2_746 C18 H3 3.4077 no . 2_755 C18 H9 3.4846 no . 2_645 C18 H12 3.2636 no . 2_645 C18 H14C 3.1750 no . 1_565 C18 H16 3.3240 no . 2_655 C19 H14A 3.2252 no . 2_655 C19 H16 3.4093 no . 1_565 C19 H18A 3.3130 no . 2_655 C19 H20 3.5262 no . 1_565 C19 H21 3.5489 no . 2_746 C20 H13 3.5842 no . 1_455 C20 H14A 2.9633 no . 2_655 C20 H18A 3.5686 no . 2_645 C20 H19 3.5048 no . 1_545 C20 H19 3.5893 no . 2_746 C20 H21 3.4680 no . 1_545 C20 H21 3.5126 no . 2_746 C21 H14A 3.2209 no . 2_655 C21 H19 3.4582 no . 2_746 C21 H20 3.3001 no . 1_565 C22 H14A 3.0843 no . 2_655 C22 H15 3.4763 no . 2_746 C22 H17 3.3246 no . 1_455 C22 H19 3.1400 no . 2_746 C23 H14A 3.1298 no . 2_655 C23 H18A 3.5967 no . 2_655 C23 H21 3.3657 no . 2_746 H3 As1 3.5825 no . 1_545 H3 N24 2.8177 no . 2_745 H3 C4 2.8156 no . 2_745 H3 C9 3.3849 no . 2_745 H3 C11 3.2116 no . 2_745 H3 C14 3.1977 no . 2_745 H3 C15 3.4845 no . 1_545 H3 C18 3.4077 no . 2_745 H3 H11 3.3708 no . 2_745 H3 H14B 2.6775 no . 2_745 H3 H15 3.1803 no . 1_545 H3 H18C 3.0186 no . 2_745 H8 As1 3.3275 no . 1_545 H8 C2 3.2647 no . 2_745 H8 C9 3.4665 no . 2_745 H8 C10 3.3992 no . 2_745 H8 C11 3.5792 no . 2_745 H8 C12 3.2733 no . 2_745 H8 H10 3.5309 no . 2_755 H9 N24 3.0817 no . 2_655 H9 C4 3.1638 no . 2_655 H9 C11 3.5616 no . 1_565 H9 C14 3.5936 no . 2_655 H9 C18 3.4846 no . 2_655 H9 H11 3.0262 no . 1_565 H9 H14C 3.1790 no . 1_565 H9 H14C 3.1644 no . 2_655 H9 H18B 2.9868 no . 2_655 H10 C1 3.0635 no . 2_745 H10 C2 3.2565 no . 2_745 H10 C8 3.3413 no . 2_745 H10 C12 3.5747 no . 1_545 H10 H8 3.5309 no . 2_745 H10 H12 3.0239 no . 1_545 H10 H18B 3.3080 no . 2_645 H11 C6 3.0925 no . 2_745 H11 C7 3.2652 no . 2_745 H11 C8 3.2719 no . 2_745 H11 C9 3.5052 no . 1_545 H11 H3 3.3708 no . 2_755 H11 H9 3.0262 no . 1_545 H11 H18B 3.2271 no . 2_645 H11 H18C 3.5716 no . 1_545 H12 N24 3.4466 no . 2_655 H12 C10 3.5033 no . 1_565 H12 C14 3.5127 no . 2_655 H12 C18 3.2636 no . 2_655 H12 H10 3.0239 no . 1_565 H12 H14A 3.2725 no . 2_655 H12 H14C 3.2853 no . 2_655 H12 H18A 3.0460 no . 2_655 H12 H18B 2.8962 no . 2_655 H13 C17 3.2887 no . 2_846 H13 C20 3.5842 no . 1_655 H13 H14B 3.3505 no . 2_745 H13 H15 3.3797 no . 1_545 H13 H15 3.3115 no . 2_846 H13 H17 2.5335 no . 2_846 H13 H18A 3.5618 no . 2_745 H13 H18C 3.2282 no . 2_745 H13 H20 2.8214 no . 1_655 H13 H22 3.3589 no . 2_746 H14A C16 2.9987 no . 2_645 H14A C19 3.2252 no . 2_645 H14A C20 2.9633 no . 2_645 H14A C21 3.2209 no . 2_645 H14A C22 3.0843 no . 2_645 H14A C23 3.1298 no . 2_645 H14A H12 3.2725 no . 2_645 H14A H16 3.4666 no . 2_645 H14A H18C 3.4016 no . 1_545 H14A H20 3.4058 no . 2_645 H14A H22 3.5842 no . 2_645 H14B C3 3.5936 no . 2_745 H14B C3 3.4711 no . 2_755 H14B C6 3.5470 no . 2_745 H14B C7 3.2084 no . 2_745 H14B C13 3.3376 no . 2_745 H14B C15 2.9144 no . 2_745 H14B C17 2.9838 no . 2_745 H14B H3 2.6775 no . 2_755 H14B H13 3.3505 no . 2_755 H14B H15 3.2318 no . 2_745 H14B H17 3.3348 no . 2_745 H14B H18C 3.3697 no . 1_545 H14C C9 3.2810 no . 2_645 H14C C12 3.3562 no . 2_645 H14C C18 3.1750 no . 1_545 H14C H9 3.1790 no . 1_545 H14C H9 3.1644 no . 2_645 H14C H12 3.2853 no . 2_645 H14C H18B 3.3263 no . 1_545 H14C H18C 2.3039 no . 1_545 H15 C3 3.4716 no . 1_565 H15 C13 3.5943 no . 1_565 H15 C22 3.4763 no . 2_756 H15 H3 3.1803 no . 1_565 H15 H13 3.3797 no . 1_565 H15 H13 3.3115 no . 2_856 H15 H14B 3.2318 no . 2_755 H15 H17 3.0411 no . 2_856 H15 H20 3.1048 no . 2_756 H15 H21 3.1114 no . 2_746 H15 H22 2.8176 no . 2_756 H16 C18 3.3240 no . 2_645 H16 C19 3.4093 no . 1_545 H16 H14A 3.4666 no . 2_655 H16 H18A 2.7179 no . 2_645 H16 H18B 3.4662 no . 2_645 H16 H18C 3.2939 no . 2_645 H16 H19 2.7202 no . 1_545 H17 C13 3.0834 no . 2_856 H17 C17 3.4784 no . 2_856 H17 C22 3.3246 no . 1_655 H17 H13 2.5335 no . 2_856 H17 H14B 3.3348 no . 2_755 H17 H15 3.0411 no . 2_846 H17 H17 3.2829 no . 2_846 H17 H17 3.2829 no . 2_856 H17 H20 3.3002 no . 1_655 H17 H22 2.7243 no . 1_655 H17 H22 3.4833 no . 2_746 H18A C16 3.3702 no . 2_655 H18A C19 3.3130 no . 2_645 H18A C20 3.5686 no . 2_655 H18A C23 3.5967 no . 2_645 H18A H12 3.0460 no . 2_645 H18A H13 3.5618 no . 2_755 H18A H16 2.7179 no . 2_655 H18A H19 3.3298 no . 2_645 H18A H20 3.0999 no . 2_655 H18B C2 3.3347 no . 2_655 H18B C4 3.2078 no . 2_655 H18B C9 3.5160 no . 2_655 H18B C10 2.9604 no . 2_655 H18B C11 2.8998 no . 2_655 H18B C12 3.5695 no . 2_645 H18B C12 3.5635 no . 2_655 H18B H9 2.9868 no . 2_645 H18B H10 3.3080 no . 2_655 H18B H11 3.2271 no . 2_655 H18B H12 2.8962 no . 2_645 H18B H14C 3.3263 no . 1_565 H18B H16 3.4662 no . 2_655 H18C C3 3.2140 no . 2_755 H18C C13 3.3247 no . 2_755 H18C C14 3.1437 no . 1_565 H18C H3 3.0186 no . 2_755 H18C H11 3.5716 no . 1_565 H18C H13 3.2282 no . 2_755 H18C H14A 3.4016 no . 1_565 H18C H14B 3.3697 no . 1_565 H18C H14C 2.3039 no . 1_565 H18C H16 3.2939 no . 2_655 H18C H20 3.3703 no . 2_655 H19 C16 3.2466 no . 1_565 H19 C20 3.5048 no . 1_565 H19 C20 3.5893 no . 2_756 H19 C21 3.4582 no . 2_756 H19 C22 3.1400 no . 2_756 H19 H16 2.7202 no . 1_565 H19 H18A 3.3298 no . 2_655 H19 H20 3.2116 no . 1_565 H19 H22 3.1284 no . 2_756 H20 C13 3.3715 no . 1_455 H20 C19 3.5262 no . 1_545 H20 C21 3.3001 no . 1_545 H20 H13 2.8214 no . 1_455 H20 H14A 3.4058 no . 2_655 H20 H15 3.1048 no . 2_746 H20 H17 3.3002 no . 1_455 H20 H18A 3.0999 no . 2_645 H20 H18C 3.3703 no . 2_645 H20 H19 3.2116 no . 1_545 H20 H21 2.8024 no . 1_545 H21 C7 3.4348 no . 2_756 H21 C15 3.0934 no . 2_756 H21 C16 3.3474 no . 2_756 H21 C17 3.5084 no . 2_756 H21 C19 3.5489 no . 2_756 H21 C20 3.4680 no . 1_565 H21 C20 3.5126 no . 2_756 H21 C23 3.3657 no . 2_756 H21 H15 3.1114 no . 2_756 H21 H20 2.8024 no . 1_565 H22 C3 3.5026 no . 2_756 H22 C13 3.1307 no . 2_756 H22 C17 3.4803 no . 1_455 H22 C17 3.2047 no . 2_756 H22 H13 3.3589 no . 2_756 H22 H14A 3.5842 no . 2_655 H22 H15 2.8176 no . 2_746 H22 H17 2.7243 no . 1_455 H22 H17 3.4833 no . 2_756 H22 H19 3.1284 no . 2_746 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 C1 As1 C7 C6 5.4(2) no . . . . C1 As1 C7 C15 -178.1(3) no . . . . C7 As1 C1 C2 177.4(3) no . . . . C7 As1 C1 C8 -6.6(2) no . . . . C1 As1 C23 C16 13.4(3) no . . . . C1 As1 C23 C19 -168.5(2) no . . . . C23 As1 C1 C2 79.4(3) no . . . . C23 As1 C1 C8 -104.5(2) no . . . . C7 As1 C23 C16 -74.9(2) no . . . . C7 As1 C23 C19 103.2(2) no . . . . C23 As1 C7 C6 106.6(2) no . . . . C23 As1 C7 C15 -76.9(3) no . . . . C14 N24 C4 C9 177.8(4) no . . . . C14 N24 C4 C11 -1.8(6) no . . . . C18 N24 C4 C9 0.4(6) no . . . . C18 N24 C4 C11 -179.2(3) no . . . . As1 C1 C2 C10 179.2(2) no . . . . As1 C1 C2 C12 -2.9(5) no . . . . As1 C1 C8 C6 6.5(4) no . . . . C2 C1 C8 C6 -177.8(3) no . . . . C8 C1 C2 C10 3.9(6) no . . . . C8 C1 C2 C12 -178.2(3) no . . . . C1 C2 C10 C11 177.9(3) no . . . . C1 C2 C12 C9 -177.7(3) no . . . . C10 C2 C12 C9 0.4(6) no . . . . C12 C2 C10 C11 -0.1(5) no . . . . C6 C3 C13 C17 -1.5(7) no . . . . C13 C3 C6 C7 1.3(6) no . . . . C13 C3 C6 C8 -179.0(4) no . . . . N24 C4 C9 C12 179.5(3) no . . . . N24 C4 C11 C10 -179.2(3) no . . . . C9 C4 C11 C10 1.2(6) no . . . . C11 C4 C9 C12 -0.9(6) no . . . . C3 C6 C7 As1 176.4(3) no . . . . C3 C6 C7 C15 -0.5(6) no . . . . C3 C6 C8 C1 178.2(4) no . . . . C7 C6 C8 C1 -2.2(5) no . . . . C8 C6 C7 As1 -3.4(4) no . . . . C8 C6 C7 C15 179.8(3) no . . . . As1 C7 C15 C17 -176.3(3) no . . . . C6 C7 C15 C17 -0.2(6) no . . . . C4 C9 C12 C2 0.2(6) no . . . . C2 C10 C11 C4 -0.7(6) no . . . . C3 C13 C17 C15 0.8(7) no . . . . C7 C15 C17 C13 -0.0(7) no . . . . C20 C16 C23 As1 178.1(3) no . . . . C20 C16 C23 C19 0.0(5) no . . . . C23 C16 C20 C22 -0.8(6) no . . . . C21 C19 C23 As1 -177.0(3) no . . . . C21 C19 C23 C16 1.2(5) no . . . . C23 C19 C21 C22 -1.7(6) no . . . . C16 C20 C22 C21 0.3(7) no . . . . C19 C21 C22 C20 0.9(7) no . . . .