#------------------------------------------------------------------------------ #$Date: 2021-01-07 08:10:53 +0200 (Thu, 07 Jan 2021) $ #$Revision: 260730 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705347.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_7705347 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 '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 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 114.742(12) _cell_angle_gamma 90.0000 _cell_formula_units_Z 2 _cell_length_a 12.064(15) _cell_length_b 6.135(7) _cell_length_c 12.744(16) _cell_measurement_reflns_used 2508 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 3.22 _cell_volume 856.6(18) _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 0.967 _diffrn_measured_fraction_theta_max 0.971 _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 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 8757 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.493 _diffrn_reflns_theta_min 3.049 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.986 _exptl_absorpt_correction_T_max 0.713 _exptl_absorpt_correction_T_min 0.621 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 368.00 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.56 _refine_diff_density_min -0.23 _refine_ls_abs_structure_details ; Flack x determined using 1325 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.001(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 208 _refine_ls_number_reflns 3799 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0314 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.0680 _reflns_number_gt 3326 _reflns_number_total 3799 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0dt02669g2.cif _cod_data_source_block 5a _cod_depositor_comments 'Adding full bibliography for 7705347--7705349.cif.' _cod_database_code 7705347 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL Ars_Ph-OMe_H(KI-118)_2 CELL 0.71075 12.06360 6.13540 12.74370 90.00000 114.74160 90.00000 ZERR 2 0.01505 0.00718 0.01582 0.00000 0.01240 0.00000 LATT -1 SYMM -X, .50+Y, -Z SFAC C H AS O UNIT 42 34 2 2 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.170 0.280 0.210 WGHT 0.026200 FVAR 2.57284 AS1 3 0.215501 0.640340 0.800514 11.00000 0.05804 0.03780 = 0.05738 0.00032 0.02918 -0.00026 O19 4 0.484642 0.320760 1.368782 11.00000 0.09818 0.07027 = 0.05277 0.00435 0.03469 0.01074 C1 1 0.062498 0.576172 0.814931 11.00000 0.05371 0.05502 = 0.04210 0.01094 0.02116 0.01676 C2 1 0.461238 0.155761 1.186782 11.00000 0.05736 0.04754 = 0.06113 0.00775 0.03167 0.01045 AFIX 43 H2 2 0.501100 0.028969 1.223188 11.00000 -1.20000 AFIX 0 C3 1 0.307321 0.383784 0.882415 11.00000 0.04074 0.03972 = 0.05401 -0.00273 0.02346 -0.00563 C4 1 0.129573 0.420325 0.457178 11.00000 0.06873 0.08440 = 0.05555 -0.00078 0.02278 0.00267 AFIX 43 H4 2 0.087476 0.463550 0.380644 11.00000 -1.20000 AFIX 0 C5 1 0.190865 0.484195 0.659432 11.00000 0.05254 0.04691 = 0.05889 0.00062 0.03033 -0.00299 C6 1 0.357863 0.364372 1.010133 11.00000 0.03595 0.04257 = 0.05408 -0.00121 0.02288 -0.00329 C7 1 0.256109 0.287607 0.685333 11.00000 0.05119 0.04599 = 0.05662 -0.00567 0.02724 -0.00556 C8 1 0.416657 0.174475 1.067480 11.00000 0.05396 0.04991 = 0.05796 -0.00110 0.02967 0.00605 AFIX 43 H8 2 0.426042 0.058595 1.024852 11.00000 -1.20000 AFIX 0 C9 1 0.127379 0.551035 0.544353 11.00000 0.06627 0.06196 = 0.05540 0.00504 0.02732 0.00419 AFIX 43 H9 2 0.084373 0.681718 0.527023 11.00000 -1.20000 AFIX 0 C10 1 0.257208 0.160411 0.595104 11.00000 0.06584 0.05637 = 0.06188 -0.00913 0.02791 0.00072 AFIX 43 H10 2 0.301051 0.030651 0.611037 11.00000 -1.20000 AFIX 0 C11 1 0.446700 0.323926 1.251343 11.00000 0.04715 0.05626 = 0.05105 -0.00119 0.02258 -0.00219 C12 1 0.347012 0.534131 1.077976 11.00000 0.05910 0.04056 = 0.05678 -0.00339 0.02002 0.00448 AFIX 43 H12 2 0.309767 0.663393 1.042547 11.00000 -1.20000 AFIX 0 C13 1 0.318135 0.237911 0.808057 11.00000 0.04389 0.04444 = 0.05685 -0.00110 0.02312 0.00022 AFIX 43 H13 2 0.363371 0.110772 0.834127 11.00000 -1.20000 AFIX 0 C14 1 0.390217 0.515060 1.196514 11.00000 0.06783 0.05189 = 0.05504 -0.00816 0.02756 0.00395 AFIX 43 H14 2 0.381460 0.630518 1.239726 11.00000 -1.20000 AFIX 0 C15 1 0.002580 0.378079 0.782446 11.00000 0.06244 0.06018 = 0.08678 -0.00143 0.04253 -0.00008 AFIX 43 H15 2 0.033881 0.270810 0.750865 11.00000 -1.20000 AFIX 0 C16 1 0.530801 0.122682 1.427266 11.00000 0.15232 0.08816 = 0.06380 0.02347 0.04971 0.02768 AFIX 33 H16A 2 0.554005 0.142360 1.508480 11.00000 -1.20000 H16B 2 0.469005 0.012158 1.398234 11.00000 -1.20000 H16C 2 0.600767 0.078903 1.414832 11.00000 -1.20000 AFIX 0 C17 1 0.016504 0.732543 0.863316 11.00000 0.07472 0.06751 = 0.06945 0.00235 0.03439 0.01981 AFIX 43 H17 2 0.056566 0.865220 0.886884 11.00000 -1.20000 AFIX 0 C18 1 -0.091441 0.690703 0.876955 11.00000 0.08791 0.10807 = 0.08960 0.01278 0.05702 0.04555 AFIX 43 H18 2 -0.123529 0.796748 0.908491 11.00000 -1.20000 AFIX 0 C20 1 -0.103694 0.337960 0.796527 11.00000 0.06132 0.08768 = 0.11014 0.01342 0.04533 0.00025 AFIX 43 H20 2 -0.143458 0.204860 0.773658 11.00000 -1.20000 AFIX 0 C21 1 -0.149736 0.492253 0.843533 11.00000 0.06651 0.11214 = 0.10369 0.03114 0.05552 0.02078 AFIX 43 H21 2 -0.220633 0.464320 0.853253 11.00000 -1.20000 AFIX 0 C22 1 0.193020 0.227276 0.481760 11.00000 0.07370 0.08550 = 0.06050 -0.02292 0.02787 -0.00768 AFIX 43 H22 2 0.192881 0.140728 0.421793 11.00000 -1.20000 AFIX 0 HKLF 4 REM Ars_Ph-OMe_H(KI-118)_2 REM R1 = 0.0314 for 3326 Fo > 4sig(Fo) and 0.0385 for all 3799 data REM 208 parameters refined using 1 restraints END WGHT 0.0262 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.560, deepest hole -0.231, 1-sigma level 0.039 Q1 1 0.6480 0.1402 1.3958 11.00000 0.05 0.56 Q2 1 0.1152 0.5886 0.8272 11.00000 0.05 0.16 Q3 1 0.7816 0.0486 0.6674 11.00000 0.05 0.15 Q4 1 0.2598 0.4053 0.5165 11.00000 0.05 0.15 Q5 1 0.4354 -0.0414 1.2666 11.00000 0.05 0.14 Q6 1 0.3248 0.3733 0.9408 11.00000 0.05 0.14 Q7 1 0.1140 0.6882 0.8256 11.00000 0.05 0.14 Q8 1 0.2200 0.6404 0.8611 11.00000 0.05 0.14 Q9 1 0.1647 0.2854 0.9234 11.00000 0.05 0.14 Q10 1 -0.0147 0.6576 0.4605 11.00000 0.05 0.13 Q11 1 0.2807 0.4738 0.8584 11.00000 0.05 0.13 Q12 1 0.0372 0.7799 0.7816 11.00000 0.05 0.13 Q13 1 0.2351 0.4619 0.8221 11.00000 0.05 0.13 Q14 1 -0.0242 0.3264 0.3328 11.00000 0.05 0.12 Q15 1 -0.1207 0.8456 0.8605 11.00000 0.05 0.12 Q16 1 0.1669 0.8397 0.7394 11.00000 0.05 0.12 Q17 1 0.0548 0.6698 0.8460 11.00000 0.05 0.12 Q18 1 0.1830 0.5439 0.7035 11.00000 0.05 0.12 Q19 1 0.0767 0.3562 0.5979 11.00000 0.05 0.12 Q20 1 0.4600 0.1595 1.1373 11.00000 0.05 0.12 Q21 1 0.1204 0.3767 0.7124 11.00000 0.05 0.12 Q22 1 0.1549 0.5152 0.5066 11.00000 0.05 0.12 Q23 1 0.0602 0.0744 0.7619 11.00000 0.05 0.12 Q24 1 0.5125 0.6447 1.2096 11.00000 0.05 0.12 Q25 1 0.2756 0.2880 0.8288 11.00000 0.05 0.12 ; _shelxl_hkl_file ; 0 0 -223235.94 385.34 0 0 224207.26 400.01 0 0 -223235.21 388.81 0 0 -222771.27 378.91 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-320225.87 361.37 0 -2 320610.96 368.64 0 -2 -319491.19 352.10 0 2 4 298.20 27.55 0 2 -4 323.90 86.12 0 2 4 312.63 69.61 0 2 -4 261.57 29.08 0 2 -4 252.90 22.39 0 -2 -4 234.34 62.85 0 2 5 9384.10 225.34 0 2 -5 9277.72 231.70 0 2 5 8996.86 229.21 0 2 -5 9191.76 228.74 0 2 -5 9069.05 216.38 0 -2 -5 9572.78 241.80 0 2 6 238.18 51.49 0 2 -6 214.51 27.69 0 2 6 239.93 54.66 0 2 -6 169.18 27.27 0 2 -6 197.00 27.63 0 -2 -6 227.09 62.41 0 2 7 2321.63 97.10 0 2 7 2393.20 82.69 0 2 -7 2320.96 95.77 0 2 -7 2043.39 84.48 0 -2 7 2481.24 101.38 0 -2 -7 2432.16 107.91 0 2 8 6194.26 248.70 0 2 8 6120.14 227.35 0 2 -8 6067.37 233.75 0 2 -8 5902.80 218.73 0 -2 8 6868.20 267.20 0 -2 -8 6748.09 260.11 0 2 9 82.34 21.82 0 2 9 56.01 13.68 0 2 -9 42.24 25.47 0 2 -9 50.09 24.28 0 -2 9 90.45 21.05 0 -2 -9 105.75 45.39 0 2 10 1913.41 115.01 0 2 10 1913.46 80.04 0 2 -10 1983.62 102.42 0 2 -10 1832.56 85.00 0 -2 10 1783.66 249.29 0 -2 -10 1800.24 133.71 0 2 -11 114.08 32.35 0 2 11 51.33 18.19 0 2 -11 149.72 46.17 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21.07 12 4 -3 74.91 56.16 12 -4 -3 119.73 64.20 -12 -4 3 118.30 41.36 -12 4 2 290.75 53.76 12 4 -2 246.43 53.01 12 -4 -2 329.10 72.56 -12 -4 2 377.97 63.49 -12 4 1 -13.11 20.76 12 4 -1 58.41 20.25 12 -4 -1 17.71 19.14 -12 -4 1 76.82 35.69 -12 4 0 126.23 30.10 12 4 0 188.59 60.39 12 -4 0 138.40 60.57 12 5 -7 67.70 20.38 -12 5 7 52.32 39.14 -12 -5 7 -27.44 40.74 12 -5 -7 30.49 24.67 12 5 -6 217.89 62.04 -12 5 6 173.53 45.47 -12 -5 6 148.93 38.43 12 -5 -6 211.34 54.20 -12 5 5 41.94 23.86 12 5 -5 89.69 45.89 12 -5 -5 -8.89 35.74 -12 5 4 93.42 26.08 12 5 -4 101.22 32.18 12 -5 -4 124.99 34.94 -13 0 14 208.26 70.75 13 0 -14 240.16 73.61 -13 0 13 706.03 167.09 13 0 -13 591.60 157.45 -13 0 12 20.79 40.03 13 0 -12 66.62 20.33 -13 0 11 418.14 103.92 13 0 -11 465.82 112.00 -13 0 10 -9.01 41.80 13 0 -10 23.12 25.31 -13 0 9 522.80 109.25 13 0 -9 604.64 71.14 -13 0 8 567.70 75.51 13 0 -8 494.16 67.13 -13 0 7 160.23 47.43 13 0 -7 173.39 48.87 13 0 -7 133.69 36.62 -13 0 6 956.33 84.38 13 0 -6 899.14 190.94 -13 0 6 968.88 63.64 -13 0 5 93.61 29.95 13 0 -5 135.87 39.76 -13 0 5 150.09 32.07 -13 0 4 474.87 90.40 13 0 -4 520.27 120.67 -13 0 4 606.28 56.71 -13 0 3 826.31 90.73 13 0 -3 797.40 153.58 -13 0 3 751.33 197.52 13 0 -2 22.63 14.77 -13 0 2 -13.58 28.16 13 0 -1 382.25 61.70 -13 0 1 391.98 60.53 13 0 0 8.92 29.74 -13 0 0 32.14 37.05 13 0 1 19.46 35.11 -13 0 -1 4.01 34.57 13 0 2 218.64 68.64 -13 0 -2 288.07 67.50 13 1 -13 125.48 52.84 -13 1 13 154.01 49.57 -13 -1 13 165.41 66.18 13 -1 -13 124.63 45.88 -13 1 12 452.04 88.27 13 1 -12 384.60 66.50 -13 -1 12 311.02 115.18 13 -1 -12 314.29 94.87 13 1 -11 27.91 27.74 -13 1 11 -23.92 37.73 -13 -1 11 -34.77 51.88 13 -1 -11 6.93 31.98 -13 1 10 545.26 106.65 13 1 -10 588.32 144.01 -13 -1 10 588.79 131.63 13 -1 -10 536.96 141.08 13 1 -9 200.88 47.54 -13 1 9 232.39 73.20 -13 -1 9 205.33 61.93 13 -1 -9 176.37 38.77 -13 1 8 840.45 85.20 13 1 -8 765.88 149.51 -13 -1 8 828.29 97.72 13 -1 -8 725.09 159.82 13 -1 -8 736.97 66.25 13 1 -7 541.50 78.46 -13 1 7 549.57 125.56 -13 -1 7 417.62 145.54 13 -1 -7 509.44 100.69 13 -1 -7 413.47 101.96 -13 1 6 -7.82 30.82 13 1 -6 22.54 32.64 -13 -1 6 -1.14 30.21 13 -1 -6 20.13 17.97 13 -1 -6 18.27 14.49 -13 -1 6 -2.88 20.13 13 1 -5 748.53 130.70 -13 1 5 773.10 63.83 -13 -1 5 915.32 88.55 13 -1 -5 832.80 73.58 -13 -1 5 600.97 146.92 -13 1 4 172.53 49.88 13 1 -4 274.18 48.19 -13 1 4 235.02 55.75 -13 -1 4 231.57 41.95 13 -1 -4 203.81 59.07 -13 -1 4 288.02 44.87 -13 1 3 168.95 49.63 13 1 -3 241.64 48.31 -13 1 3 207.45 50.39 13 -1 -3 171.51 42.91 -13 -1 3 232.84 45.26 -13 1 2 258.02 75.23 13 1 -2 411.00 68.06 -13 1 2 451.63 72.23 13 -1 -2 414.34 81.48 -13 -1 2 492.01 64.71 13 1 -1 2.11 30.29 -13 1 1 6.36 33.50 -13 -1 1 11.61 29.39 13 -1 -1 -10.74 27.45 13 1 0 275.52 58.80 -13 1 0 364.63 64.24 13 -1 0 375.94 53.91 -13 -1 0 379.04 77.25 13 1 1 63.41 37.78 -13 1 -1 28.97 16.86 -13 -1 -1 63.06 39.66 13 -1 1 89.19 39.16 -13 1 -2 58.47 42.38 -13 -1 -2 -13.42 39.50 13 -1 2 42.73 25.03 13 2 -13 161.78 61.45 -13 2 13 197.34 53.37 -13 -2 13 195.74 67.19 13 2 -12 114.39 30.51 -13 2 12 59.33 27.95 -13 -2 12 90.75 54.15 13 -2 -12 23.60 25.79 13 2 -11 572.04 86.84 -13 2 11 607.75 79.25 -13 -2 11 535.38 95.53 13 2 -10 64.75 48.86 -13 2 10 91.63 25.20 -13 -2 10 43.55 41.47 13 -2 -10 71.99 25.32 13 2 -9 213.26 64.61 -13 2 9 240.06 57.95 -13 -2 9 318.81 74.22 13 -2 -9 228.52 75.55 13 -2 -9 249.33 62.01 13 2 -8 502.49 95.94 -13 2 8 460.37 138.37 -13 -2 8 445.21 79.42 13 -2 -8 437.74 109.55 13 -2 -8 429.59 71.03 13 2 -7 211.85 52.78 -13 2 7 204.56 55.89 -13 -2 7 176.17 53.05 13 -2 -7 174.69 43.27 13 -2 -7 204.57 43.44 13 2 -6 834.37 78.22 -13 2 6 773.23 137.33 -13 -2 6 730.50 167.37 13 -2 -6 733.25 136.77 13 -2 -6 816.12 169.17 13 2 -5 283.92 66.86 -13 2 5 315.68 87.69 -13 -2 5 272.25 55.08 13 -2 -5 257.43 63.13 13 -2 -5 270.77 73.15 -13 -2 5 390.51 49.26 -13 2 4 168.27 49.69 13 2 -4 198.12 54.39 -13 -2 4 108.57 44.29 13 -2 -4 149.99 38.12 13 -2 -4 165.11 42.43 -13 -2 4 207.36 45.66 -13 2 3 144.00 46.83 13 2 -3 166.33 51.97 13 -2 -3 192.50 40.45 -13 -2 3 220.47 41.55 -13 2 2 8.38 12.53 13 2 -2 59.40 23.14 -13 2 2 63.39 51.95 13 -2 -2 2.52 20.12 -13 -2 2 78.74 45.98 13 2 -1 296.48 78.23 -13 2 1 332.67 68.23 13 -2 -1 209.39 47.63 -13 -2 1 316.35 58.67 13 2 0 13.86 38.29 -13 2 0 -0.80 34.30 -13 -2 0 39.89 48.87 13 2 1 82.82 36.43 -13 2 -1 262.19 80.67 -13 -2 -1 139.76 61.37 13 3 -11 79.25 50.84 -13 3 11 40.98 16.71 -13 -3 11 38.06 48.56 13 3 -10 200.25 53.91 -13 3 10 198.35 53.50 -13 -3 10 322.26 87.59 13 3 -9 116.87 63.33 -13 3 9 183.55 45.56 -13 -3 9 144.43 50.01 13 -3 -9 89.21 42.05 13 3 -8 20.83 25.21 -13 3 8 63.60 33.62 -13 -3 8 -7.31 46.97 13 -3 -8 24.18 15.18 13 3 -7 397.70 89.52 -13 3 7 376.87 84.43 -13 -3 7 387.22 119.77 13 -3 -7 397.42 70.63 13 3 -6 109.05 59.81 -13 3 6 62.90 15.04 -13 -3 6 85.98 29.78 13 -3 -6 75.74 27.03 13 3 -5 702.37 88.27 -13 3 5 500.86 132.59 -13 -3 5 463.97 89.40 13 -3 -5 529.76 152.14 -13 3 4 234.71 62.99 13 3 -4 319.28 78.70 13 -3 -4 175.80 41.52 -13 3 3 125.51 44.80 13 3 -3 124.00 50.31 13 -3 -3 74.85 40.63 -13 -3 3 104.62 36.22 13 3 -2 164.93 61.97 13 -3 -2 149.77 60.07 -13 -3 2 167.00 49.50 13 3 -1 24.65 40.64 13 -3 -1 23.41 12.37 -13 -3 1 -12.90 31.01 13 3 0 274.77 69.21 -13 -3 0 166.56 52.52 13 4 -9 82.06 58.00 -13 4 9 106.39 40.30 -13 -4 9 55.69 22.20 13 -4 -9 60.66 25.16 -13 4 8 129.20 37.84 13 4 -8 211.94 52.06 13 -4 -8 182.50 54.04 13 4 -7 61.08 22.88 -13 4 7 -3.90 32.36 -13 -4 7 -19.88 40.74 13 -4 -7 -7.75 31.99 13 4 -6 204.64 50.99 -13 4 6 212.59 72.26 -13 -4 6 125.31 36.69 13 -4 -6 155.21 44.44 -13 4 5 -15.00 30.65 13 4 -5 24.81 23.07 13 -4 -5 -29.62 34.66 -13 4 4 183.20 53.87 13 4 -4 91.24 34.95 13 -4 -4 163.31 42.90 -13 4 3 135.88 42.10 13 4 -3 183.39 57.90 13 -4 -3 108.20 19.95 -14 0 12 38.45 29.56 14 0 -12 71.05 24.57 -14 0 11 71.24 48.63 14 0 -11 -5.81 33.14 -14 0 10 126.47 52.75 14 0 -10 157.41 45.03 -14 0 9 39.74 45.72 14 0 -9 18.60 16.04 -14 0 8 33.71 46.26 14 0 -8 21.55 30.47 -14 0 7 42.09 29.58 14 0 -7 55.52 23.79 -14 0 6 -9.87 30.69 14 0 -6 11.26 25.07 -14 0 6 7.13 26.13 -14 0 5 182.79 73.39 14 0 -5 232.10 46.68 -14 0 5 218.74 40.56 -14 0 4 32.90 10.31 14 0 -4 57.28 28.77 -14 0 4 28.24 30.31 14 0 -3 221.08 65.19 -14 0 3 252.97 54.91 -14 0 2 27.31 18.76 14 0 -1 55.78 30.54 -14 0 1 94.32 42.15 14 0 0 90.81 41.43 -14 0 0 91.72 39.26 14 1 -12 50.42 34.00 -14 1 12 96.29 39.80 -14 -1 12 128.76 71.09 14 -1 -12 58.96 28.35 -14 1 11 178.71 60.79 14 1 -11 172.53 67.76 14 -1 -11 124.49 43.37 14 1 -10 24.64 21.84 -14 1 10 5.07 21.82 -14 -1 10 7.80 41.98 14 -1 -10 -14.09 28.39 14 1 -9 574.37 112.83 -14 1 9 569.81 132.13 -14 -1 9 422.34 104.99 14 -1 -9 445.64 87.26 -14 1 8 130.15 35.59 14 1 -8 204.32 51.04 -14 -1 8 98.18 37.34 14 -1 -8 141.35 46.41 14 1 -7 122.80 44.07 -14 -1 7 110.82 50.86 14 -1 -7 141.35 35.83 14 -1 -7 115.13 41.75 -14 1 6 412.12 68.89 14 1 -6 435.50 73.33 -14 -1 6 355.51 48.78 14 -1 -6 336.84 71.32 14 -1 -6 261.37 75.31 14 1 -5 -0.56 31.25 -14 1 5 -39.77 27.51 -14 -1 5 -16.91 23.53 14 -1 -5 -2.69 24.21 -14 -1 5 2.42 26.67 -14 1 4 259.81 73.88 14 1 -4 300.08 53.19 -14 1 4 384.57 65.71 14 -1 -4 295.32 60.54 -14 -1 4 328.26 82.55 14 1 -3 60.70 35.08 -14 1 3 61.85 30.86 -14 -1 3 50.54 30.75 14 -1 -3 22.34 25.96 14 1 -2 87.11 41.21 -14 1 2 153.23 49.19 14 -1 -2 93.55 40.60 -14 -1 2 133.01 49.61 14 1 -1 246.89 67.21 -14 1 1 224.67 54.07 14 -1 -1 287.20 49.51 -14 -1 1 210.41 60.64 14 1 0 20.17 17.78 -14 1 0 36.23 38.46 -14 -1 0 -16.68 32.46 14 -1 0 -18.48 26.41 14 2 -11 79.42 38.46 -14 2 11 46.27 29.06 -14 -2 11 49.24 25.56 14 2 -10 267.63 69.84 -14 2 10 249.01 59.35 -14 -2 10 225.33 75.62 14 2 -9 17.87 39.44 -14 2 9 35.09 20.59 -14 -2 9 -15.16 41.89 14 2 -8 281.90 79.82 -14 2 8 209.18 47.63 -14 -2 8 303.41 72.81 14 -2 -8 235.33 85.28 14 2 -7 444.33 102.76 -14 2 7 312.43 88.12 -14 -2 7 361.30 62.68 14 -2 -7 333.79 59.48 14 2 -6 9.10 36.11 -14 2 6 -33.31 27.28 -14 -2 6 -13.68 27.27 14 -2 -6 -4.73 27.86 -14 2 5 89.97 32.16 14 2 -5 164.14 50.95 14 -2 -5 68.09 20.42 -14 2 4 10.79 11.14 14 2 -4 -11.01 35.88 14 -2 -4 59.52 28.33 -14 -2 4 27.99 26.00 14 2 -3 70.02 35.77 -14 -2 3 86.95 42.54 14 2 -2 111.61 51.06 -14 2 2 111.30 48.38 -14 -2 2 139.54 43.85 14 2 -1 -28.81 35.07 -14 2 1 10.27 37.14 -14 -2 1 9.84 35.00 14 3 -9 220.79 63.97 -14 3 9 137.15 42.41 -14 -3 9 130.99 53.28 14 3 -8 135.72 48.74 -14 3 8 66.59 36.25 -14 -3 8 94.32 38.78 14 -3 -8 57.92 34.91 14 3 -7 -22.40 37.87 -14 3 7 32.12 34.13 -14 -3 7 20.19 20.45 14 -3 -7 18.14 10.44 -14 3 6 141.30 49.80 14 3 -6 113.88 59.43 14 -3 -6 121.68 33.83 -14 3 5 17.10 29.44 14 3 -5 7.05 38.07 14 -3 -5 45.00 27.92 -14 3 4 91.15 36.58 14 3 -4 119.01 37.40 14 -3 -4 89.31 36.48 -14 3 3 0.00 12.63 14 3 -3 84.15 48.93 14 -3 -3 27.07 15.45 -15 0 10 10.14 38.20 15 0 -10 38.35 26.04 -15 0 9 23.82 34.49 15 0 -9 124.02 33.62 -15 0 8 20.60 14.95 15 0 -8 -0.83 31.94 -15 0 7 110.03 42.36 15 0 -7 85.90 22.97 -15 0 6 47.99 17.59 15 0 -6 86.13 40.29 15 0 -5 0.35 30.14 -15 0 5 -24.92 28.94 15 0 -4 243.03 66.37 -15 0 4 343.53 59.51 15 0 -3 56.79 20.62 -15 0 3 72.19 37.55 15 1 -10 214.70 55.41 -15 1 10 208.07 47.60 -15 -1 10 218.19 71.08 15 -1 -10 210.23 60.01 15 1 -9 12.72 16.26 -15 1 9 20.63 24.08 -15 -1 9 -13.76 39.42 15 -1 -9 24.06 16.94 -15 1 8 134.49 47.14 15 1 -8 180.11 61.47 -15 -1 8 202.11 50.86 15 -1 -8 221.99 51.33 15 1 -7 26.83 20.66 -15 1 7 69.98 44.34 -15 -1 7 40.85 28.62 15 -1 -7 33.08 19.91 -15 1 6 62.15 29.28 15 1 -6 47.55 47.88 15 -1 -6 73.16 34.71 15 -1 -6 31.07 21.81 -15 1 5 85.81 31.24 15 1 -5 121.28 46.97 15 -1 -5 141.32 47.06 15 1 -4 -4.79 31.47 -15 1 4 30.57 34.38 15 -1 -4 31.01 33.50 -15 -1 4 24.69 16.50 15 1 -3 115.50 35.18 -15 1 3 174.71 60.82 15 -1 -3 131.92 56.36 -15 -1 3 137.43 43.08 15 2 -8 60.09 40.75 -15 2 8 12.09 16.28 -15 -2 8 24.02 33.66 -15 2 7 58.46 31.84 15 2 -7 62.82 24.48 -15 2 6 41.68 21.75 15 2 -6 56.68 38.03 15 -2 -6 56.22 25.01 -15 2 5 61.23 33.62 15 2 -5 129.14 53.53 15 -2 -5 47.10 19.45 ; 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 0.21550(3) 0.64034(9) 0.80051(3) 0.04937(13) Uani 1 2 d . . . O19 O 0.4846(3) 0.3208(6) 1.3688(3) 0.0727(9) Uani 1 2 d . . . C1 C 0.0625(4) 0.5762(6) 0.8149(3) 0.0499(10) Uani 1 2 d . . . C2 C 0.4612(3) 0.1558(11) 1.1868(3) 0.0530(8) Uani 1 2 d . . . C3 C 0.3073(3) 0.3838(6) 0.8824(3) 0.0436(8) Uani 1 2 d . . . C4 C 0.1296(4) 0.4203(9) 0.4572(4) 0.0707(13) Uani 1 2 d . . . C5 C 0.1909(4) 0.4842(7) 0.6594(4) 0.0504(9) Uani 1 2 d . . . C6 C 0.3579(3) 0.3644(6) 1.0101(3) 0.0428(8) Uani 1 2 d . . . C7 C 0.2561(4) 0.2876(7) 0.6853(3) 0.0497(9) Uani 1 2 d . . . C8 C 0.4167(3) 0.1745(9) 1.0675(3) 0.0518(11) Uani 1 2 d . . . C9 C 0.1274(4) 0.5510(8) 0.5444(4) 0.0606(11) Uani 1 2 d . . . C10 C 0.2572(4) 0.1604(12) 0.5951(3) 0.0610(10) Uani 1 2 d . . . C11 C 0.4467(4) 0.3239(7) 1.2513(3) 0.0508(9) Uani 1 2 d . . . C12 C 0.3470(4) 0.5341(6) 1.0780(4) 0.0536(9) Uani 1 2 d . . . C13 C 0.3181(3) 0.2379(7) 0.8081(3) 0.0477(9) Uani 1 2 d . . . C14 C 0.3902(4) 0.5151(7) 1.1965(4) 0.0576(10) Uani 1 2 d . . . C15 C 0.0026(4) 0.3781(8) 0.7824(4) 0.0660(11) Uani 1 2 d . . . C16 C 0.5308(6) 0.1227(17) 1.4273(4) 0.0999(19) Uani 1 2 d . . . C17 C 0.0165(4) 0.7325(8) 0.8633(4) 0.0691(13) Uani 1 2 d . . . C18 C -0.0914(5) 0.6907(12) 0.8770(5) 0.088(2) Uani 1 2 d . . . C20 C -0.1037(4) 0.3380(10) 0.7965(5) 0.0832(15) Uani 1 2 d . . . C21 C -0.1497(5) 0.4923(12) 0.8435(6) 0.0874(18) Uani 1 2 d . . . C22 C 0.1930(4) 0.2273(9) 0.4818(4) 0.0733(14) Uani 1 2 d . . . H2 H 0.5011 0.02897 1.22319 0.0636 Uiso 1 2 calc R . . H4 H 0.08748 0.46355 0.38064 0.0848 Uiso 1 2 calc R . . H8 H 0.42604 0.05859 1.02485 0.0622 Uiso 1 2 calc R . . H9 H 0.08437 0.68172 0.52702 0.0727 Uiso 1 2 calc R . . H10 H 0.30105 0.03065 0.61104 0.0732 Uiso 1 2 calc R . . H12 H 0.30977 0.66339 1.04255 0.0643 Uiso 1 2 calc R . . H13 H 0.36337 0.11077 0.83413 0.0572 Uiso 1 2 calc R . . H14 H 0.38146 0.63052 1.23973 0.0691 Uiso 1 2 calc R . . H15 H 0.03388 0.27081 0.75087 0.0792 Uiso 1 2 calc R . . H16A H 0.55401 0.14236 1.50848 0.1199 Uiso 1 2 calc R . . H16B H 0.469 0.01216 1.39823 0.1199 Uiso 1 2 calc R . . H16C H 0.60077 0.0789 1.41483 0.1199 Uiso 1 2 calc R . . H17 H 0.05657 0.86522 0.88688 0.0830 Uiso 1 2 calc R . . H18 H -0.12353 0.79675 0.90849 0.1062 Uiso 1 2 calc R . . H20 H -0.14346 0.20486 0.77366 0.0998 Uiso 1 2 calc R . . H21 H -0.22063 0.46432 0.85325 0.1049 Uiso 1 2 calc R . . H22 H 0.19288 0.14073 0.42179 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 0.0580(2) 0.03780(19) 0.0574(2) -0.0003(2) 0.02918(16) 0.0003(3) O19 0.098(2) 0.070(2) 0.0528(17) 0.0107(18) 0.0347(17) 0.0043(15) C1 0.054(2) 0.055(3) 0.0421(19) 0.0168(17) 0.0212(17) 0.0109(15) C2 0.0574(18) 0.048(2) 0.061(2) 0.010(3) 0.0317(17) 0.008(3) C3 0.0407(18) 0.040(2) 0.054(2) -0.0056(15) 0.0235(17) -0.0027(16) C4 0.069(3) 0.084(4) 0.056(3) 0.003(3) 0.023(2) -0.001(2) C5 0.053(2) 0.047(2) 0.059(2) -0.0030(17) 0.0303(19) 0.0006(18) C6 0.0360(17) 0.043(2) 0.054(2) -0.0033(15) 0.0229(16) -0.0012(17) C7 0.051(2) 0.046(2) 0.057(2) -0.0056(17) 0.0272(19) -0.0057(17) C8 0.0540(18) 0.050(3) 0.058(2) 0.006(2) 0.0297(17) -0.001(2) C9 0.066(2) 0.062(3) 0.055(2) 0.004(2) 0.027(2) 0.0050(19) C10 0.066(2) 0.056(3) 0.062(2) 0.001(3) 0.0279(19) -0.009(3) C11 0.047(2) 0.056(3) 0.051(2) -0.0022(18) 0.0226(18) -0.0012(18) C12 0.059(2) 0.041(2) 0.057(2) 0.0045(18) 0.020(2) -0.0034(18) C13 0.0439(19) 0.044(2) 0.057(2) 0.0002(15) 0.0231(18) -0.0011(17) C14 0.068(3) 0.052(2) 0.055(2) 0.004(2) 0.028(2) -0.0082(19) C15 0.062(3) 0.060(3) 0.087(3) -0.000(2) 0.043(2) -0.001(2) C16 0.152(5) 0.088(4) 0.064(3) 0.028(5) 0.050(3) 0.023(4) C17 0.075(3) 0.068(3) 0.069(3) 0.020(2) 0.034(3) 0.002(2) C18 0.088(4) 0.108(7) 0.090(4) 0.046(4) 0.057(3) 0.013(3) C20 0.061(3) 0.088(4) 0.110(4) 0.000(3) 0.045(3) 0.013(3) C21 0.067(3) 0.112(5) 0.104(4) 0.021(3) 0.056(3) 0.031(4) C22 0.074(3) 0.086(4) 0.060(3) -0.008(3) 0.028(2) -0.023(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 C1 As1 C3 97.63(18) yes . . . C1 As1 C5 101.59(17) yes . . . C3 As1 C5 86.00(18) yes . . . C11 O19 C16 117.8(4) yes . . . As1 C1 C15 122.6(4) yes . . . As1 C1 C17 118.1(3) yes . . . C15 C1 C17 119.2(5) yes . . . C8 C2 C11 120.3(5) yes . . . As1 C3 C6 122.0(3) yes . . . As1 C3 C13 111.0(3) yes . . . C6 C3 C13 126.9(3) yes . . . C9 C4 C22 121.0(4) yes . . . As1 C5 C7 110.6(3) yes . . . As1 C5 C9 128.9(3) yes . . . C7 C5 C9 120.3(4) yes . . . C3 C6 C8 121.7(4) yes . . . C3 C6 C12 121.2(3) yes . . . C8 C6 C12 117.2(4) yes . . . C5 C7 C10 119.0(4) yes . . . C5 C7 C13 114.7(4) yes . . . C10 C7 C13 126.2(4) yes . . . C2 C8 C6 121.3(5) yes . . . C4 C9 C5 119.1(4) yes . . . C7 C10 C22 120.0(6) yes . . . O19 C11 C2 125.1(4) yes . . . O19 C11 C14 115.5(4) yes . . . C2 C11 C14 119.4(4) yes . . . C6 C12 C14 121.6(4) yes . . . C3 C13 C7 117.3(4) yes . . . C11 C14 C12 120.2(4) yes . . . C1 C15 C20 120.7(5) yes . . . C1 C17 C18 119.7(5) yes . . . C17 C18 C21 120.0(7) yes . . . C15 C20 C21 120.3(6) yes . . . C18 C21 C20 120.1(7) yes . . . C4 C22 C10 120.6(5) yes . . . C8 C2 H2 119.850 no . . . C11 C2 H2 119.843 no . . . C9 C4 H4 119.521 no . . . C22 C4 H4 119.516 no . . . C2 C8 H8 119.347 no . . . C6 C8 H8 119.349 no . . . C4 C9 H9 120.456 no . . . C5 C9 H9 120.452 no . . . C7 C10 H10 119.989 no . . . C22 C10 H10 120.003 no . . . C6 C12 H12 119.181 no . . . C14 C12 H12 119.189 no . . . C3 C13 H13 121.360 no . . . C7 C13 H13 121.355 no . . . C11 C14 H14 119.903 no . . . C12 C14 H14 119.911 no . . . C1 C15 H15 119.630 no . . . C20 C15 H15 119.630 no . . . O19 C16 H16A 109.474 no . . . O19 C16 H16B 109.466 no . . . O19 C16 H16C 109.466 no . . . H16A C16 H16B 109.481 no . . . H16A C16 H16C 109.470 no . . . H16B C16 H16C 109.470 no . . . C1 C17 H17 120.140 no . . . C18 C17 H17 120.163 no . . . C17 C18 H18 119.977 no . . . C21 C18 H18 119.981 no . . . C15 C20 H20 119.878 no . . . C21 C20 H20 119.867 no . . . C18 C21 H21 119.954 no . . . C20 C21 H21 119.958 no . . . C4 C22 H22 119.724 no . . . C10 C22 H22 119.722 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 1.970(5) yes . . As1 C3 1.956(4) yes . . As1 C5 1.947(5) yes . . O19 C11 1.370(5) yes . . O19 C16 1.413(10) yes . . C1 C15 1.386(6) yes . . C1 C17 1.377(7) yes . . C2 C8 1.389(6) yes . . C2 C11 1.376(8) yes . . C3 C6 1.485(6) yes . . C3 C13 1.349(6) yes . . C4 C9 1.379(8) yes . . C4 C22 1.373(8) yes . . C5 C7 1.402(6) yes . . C5 C9 1.402(6) yes . . C6 C8 1.400(6) yes . . C6 C12 1.394(6) yes . . C7 C10 1.394(7) yes . . C7 C13 1.456(6) yes . . C10 C22 1.385(6) yes . . C11 C14 1.389(6) yes . . C12 C14 1.381(6) yes . . C15 C20 1.389(8) yes . . C17 C18 1.408(9) yes . . C18 C21 1.381(10) yes . . C20 C21 1.357(10) yes . . C2 H2 0.930 no . . C4 H4 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C16 H16A 0.960 no . . C16 H16B 0.960 no . . C16 H16C 0.960 no . . C17 H17 0.930 no . . C18 H18 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 3.279(6) no . . C1 C21 2.781(9) no . . C2 C12 2.759(7) no . . C2 C16 2.826(7) no . . C3 C15 3.349(7) no . . C4 C7 2.781(7) no . . C5 C15 3.320(8) no . . C5 C22 2.768(8) no . . C6 C11 2.811(7) no . . C8 C13 3.034(7) no . . C8 C14 2.759(7) no . . C9 C10 2.787(8) no . . C15 C18 2.749(10) no . . C17 C20 2.767(8) no . . O19 C16 3.260(9) no . 2_658 C3 C8 3.591(7) no . 2_657 C8 C3 3.591(7) no . 2_647 C16 O19 3.260(9) no . 2_648 As1 H9 3.1779 no . . As1 H12 2.8091 no . . As1 H15 3.0300 no . . As1 H17 2.9253 no . . O19 H2 2.6448 no . . O19 H14 2.4804 no . . C1 H12 3.2180 no . . C1 H18 3.2449 no . . C1 H20 3.2475 no . . C2 H14 3.2264 no . . C2 H16B 2.7991 no . . C2 H16C 2.7216 no . . C3 H8 2.6741 no . . C3 H12 2.6567 no . . C3 H15 3.0892 no . . C4 H10 3.2318 no . . C5 H4 3.2381 no . . C5 H10 3.2522 no . . C5 H13 3.2647 no . . C5 H15 2.9164 no . . C6 H2 3.2658 no . . C6 H13 2.7533 no . . C6 H14 3.2575 no . . C7 H9 3.2727 no . . C7 H15 3.1257 no . . C7 H22 3.2448 no . . C8 H12 3.2278 no . . C8 H13 2.7945 no . . C9 H22 3.2302 no . . C10 H4 3.2306 no . . C10 H13 2.7832 no . . C11 H8 3.2313 no . . C11 H12 3.2353 no . . C11 H16A 3.1787 no . . C11 H16B 2.6103 no . . C11 H16C 2.6104 no . . C12 H8 3.2280 no . . C13 H8 2.7436 no . . C13 H10 2.7442 no . . C13 H15 3.1998 no . . C14 H2 3.2278 no . . C15 H17 3.2253 no . . C15 H21 3.2215 no . . C16 H2 2.5383 no . . C17 H12 3.3391 no . . C17 H15 3.2209 no . . C17 H21 3.2559 no . . C18 H20 3.2126 no . . C20 H18 3.2097 no . . C21 H15 3.2150 no . . C21 H17 3.2535 no . . C22 H9 3.2338 no . . H2 H8 2.3078 no . . H2 H16A 3.4881 no . . H2 H16B 2.4206 no . . H2 H16C 2.2463 no . . H4 H9 2.3090 no . . H4 H22 2.2927 no . . H8 H13 2.2457 no . . H10 H13 2.6647 no . . H10 H22 2.3111 no . . H12 H14 2.2986 no . . H12 H17 3.1188 no . . H15 H20 2.3119 no . . H17 H18 2.3396 no . . H18 H21 2.3103 no . . H20 H21 2.2847 no . . As1 H13 3.3251 no . 1_565 O19 H10 2.8021 no . 2_657 O19 H16A 2.6773 no . 2_658 O19 H16B 3.0196 no . 2_658 C1 H4 3.3704 no . 2_556 C1 H22 3.3120 no . 2_556 C2 H13 3.5795 no . 2_657 C2 H14 3.5086 no . 1_545 C2 H21 2.9708 no . 2_547 C3 H2 3.2480 no . 2_657 C3 H8 3.1164 no . 2_657 C4 H9 3.0462 no . 2_546 C4 H15 3.3415 no . 2_556 C4 H16C 3.1222 no . 2_657 C4 H20 3.4846 no . 2_556 C5 H2 3.3866 no . 2_657 C5 H16C 3.0892 no . 2_657 C6 H8 3.0639 no . 2_657 C6 H13 3.4565 no . 2_657 C6 H18 3.4195 no . 2_547 C7 H2 3.0451 no . 2_657 C7 H16C 3.1063 no . 2_657 C8 H8 3.5225 no . 2_657 C8 H12 3.3546 no . 1_545 C8 H21 3.2055 no . 2_547 C9 H9 3.2469 no . 2_546 C9 H10 3.5043 no . 1_565 C9 H16C 3.1027 no . 2_657 C10 H9 3.4945 no . 1_545 C10 H16C 3.1186 no . 2_657 C11 H10 3.0785 no . 2_657 C11 H13 3.4091 no . 2_657 C11 H18 3.5677 no . 2_547 C11 H21 3.3226 no . 2_547 C12 H8 3.5017 no . 1_565 C12 H8 3.4984 no . 2_657 C12 H13 3.2260 no . 2_657 C12 H18 3.1318 no . 2_547 C12 H21 3.3432 no . 2_557 C13 H2 2.9716 no . 2_657 C13 H8 3.5255 no . 2_657 C14 H2 3.3861 no . 1_565 C14 H10 3.4999 no . 2_657 C14 H13 3.2102 no . 2_657 C14 H18 3.2143 no . 2_547 C14 H20 3.3629 no . 2_557 C14 H21 3.3316 no . 2_557 C15 H4 3.1746 no . 2_546 C15 H17 3.3721 no . 1_545 C15 H22 3.1295 no . 2_556 C16 H10 3.3834 no . 2_657 C16 H16A 3.3321 no . 2_648 C16 H16A 3.5475 no . 2_658 C16 H16B 3.2636 no . 2_658 C17 H4 3.1597 no . 2_556 C17 H20 3.4031 no . 1_565 C17 H22 3.4952 no . 2_556 C18 H17 3.4875 no . 2_547 C18 H20 3.3744 no . 1_565 C18 H22 3.4909 no . 2_556 C20 H4 3.2837 no . 2_546 C20 H14 3.4301 no . 2_547 C20 H17 3.4077 no . 1_545 C20 H22 3.1374 no . 2_556 C21 H12 3.5002 no . 2_547 C21 H14 3.3738 no . 2_547 C21 H17 3.2314 no . 2_547 C21 H22 3.3257 no . 2_556 C22 H9 3.3129 no . 2_546 C22 H16C 3.1361 no . 2_657 H2 C3 3.2480 no . 2_647 H2 C5 3.3866 no . 2_647 H2 C7 3.0451 no . 2_647 H2 C13 2.9716 no . 2_647 H2 C14 3.3861 no . 1_545 H2 H12 3.3482 no . 1_545 H2 H13 3.2848 no . 2_647 H2 H14 2.8911 no . 1_545 H2 H21 3.1297 no . 2_547 H4 C1 3.3704 no . 2_546 H4 C15 3.1746 no . 2_556 H4 C17 3.1597 no . 2_546 H4 C20 3.2837 no . 2_556 H4 H9 3.2733 no . 2_546 H4 H15 2.5401 no . 2_556 H4 H17 3.1698 no . 2_546 H4 H20 2.7615 no . 2_556 H8 C3 3.1164 no . 2_647 H8 C6 3.0639 no . 2_647 H8 C8 3.5225 no . 2_647 H8 C12 3.5017 no . 1_545 H8 C12 3.4984 no . 2_647 H8 C13 3.5255 no . 2_647 H8 H12 2.8570 no . 1_545 H8 H21 3.4800 no . 2_547 H9 C4 3.0462 no . 2_556 H9 C9 3.2469 no . 2_556 H9 C10 3.4945 no . 1_565 H9 C22 3.3129 no . 2_556 H9 H4 3.2733 no . 2_556 H9 H9 3.5854 no . 2_546 H9 H9 3.5854 no . 2_556 H9 H10 3.1968 no . 1_565 H9 H15 3.2629 no . 2_556 H9 H22 3.5934 no . 1_565 H10 O19 2.8021 no . 2_647 H10 C9 3.5043 no . 1_545 H10 C11 3.0785 no . 2_647 H10 C14 3.4999 no . 2_647 H10 C16 3.3834 no . 2_647 H10 H9 3.1968 no . 1_545 H10 H14 3.5447 no . 2_647 H10 H16C 3.0855 no . 2_647 H12 C8 3.3546 no . 1_565 H12 C21 3.5002 no . 2_557 H12 H2 3.3482 no . 1_565 H12 H8 2.8570 no . 1_565 H12 H13 3.5965 no . 2_657 H12 H18 3.4162 no . 2_547 H12 H21 2.7430 no . 2_557 H13 As1 3.3251 no . 1_545 H13 C2 3.5795 no . 2_647 H13 C6 3.4565 no . 2_647 H13 C11 3.4091 no . 2_647 H13 C12 3.2260 no . 2_647 H13 C14 3.2102 no . 2_647 H13 H2 3.2848 no . 2_657 H13 H12 3.5965 no . 2_647 H13 H14 3.5779 no . 2_647 H14 C2 3.5086 no . 1_565 H14 C20 3.4301 no . 2_557 H14 C21 3.3738 no . 2_557 H14 H2 2.8911 no . 1_565 H14 H10 3.5447 no . 2_657 H14 H13 3.5779 no . 2_657 H14 H16A 2.9692 no . 2_658 H14 H16B 2.9820 no . 1_565 H14 H18 3.5389 no . 2_547 H14 H20 2.8409 no . 2_557 H14 H21 2.7273 no . 2_557 H15 C4 3.3415 no . 2_546 H15 H4 2.5401 no . 2_546 H15 H9 3.2629 no . 2_546 H15 H17 2.9790 no . 1_545 H15 H22 3.5267 no . 2_556 H16A O19 2.6773 no . 2_648 H16A C16 3.5475 no . 2_648 H16A C16 3.3321 no . 2_658 H16A H14 2.9692 no . 2_648 H16A H16A 3.3045 no . 2_648 H16A H16A 3.3045 no . 2_658 H16A H16B 2.6295 no . 2_658 H16B O19 3.0196 no . 2_648 H16B C16 3.2636 no . 2_648 H16B H14 2.9820 no . 1_545 H16B H16A 2.6295 no . 2_648 H16B H21 3.3610 no . 2_547 H16B H22 3.5560 no . 1_556 H16C C4 3.1222 no . 2_647 H16C C5 3.0892 no . 2_647 H16C C7 3.1063 no . 2_647 H16C C9 3.1027 no . 2_647 H16C C10 3.1186 no . 2_647 H16C C22 3.1361 no . 2_647 H16C H10 3.0855 no . 2_657 H17 C15 3.3721 no . 1_565 H17 C18 3.4875 no . 2_557 H17 C20 3.4077 no . 1_565 H17 C21 3.2314 no . 2_557 H17 H4 3.1698 no . 2_556 H17 H15 2.9790 no . 1_565 H17 H18 3.5636 no . 2_557 H17 H20 3.0550 no . 1_565 H17 H21 3.1253 no . 2_557 H18 C6 3.4195 no . 2_557 H18 C11 3.5677 no . 2_557 H18 C12 3.1318 no . 2_557 H18 C14 3.2143 no . 2_557 H18 H12 3.4162 no . 2_557 H18 H14 3.5389 no . 2_557 H18 H17 3.5636 no . 2_547 H18 H20 2.9890 no . 1_565 H20 C4 3.4846 no . 2_546 H20 C14 3.3629 no . 2_547 H20 C17 3.4031 no . 1_545 H20 C18 3.3744 no . 1_545 H20 H4 2.7615 no . 2_546 H20 H14 2.8409 no . 2_547 H20 H17 3.0550 no . 1_545 H20 H18 2.9890 no . 1_545 H20 H22 3.5310 no . 2_556 H21 C2 2.9708 no . 2_557 H21 C8 3.2055 no . 2_557 H21 C11 3.3226 no . 2_557 H21 C12 3.3432 no . 2_547 H21 C14 3.3316 no . 2_547 H21 H2 3.1297 no . 2_557 H21 H8 3.4800 no . 2_557 H21 H12 2.7430 no . 2_547 H21 H14 2.7273 no . 2_547 H21 H16B 3.3610 no . 2_557 H21 H17 3.1253 no . 2_547 H22 C1 3.3120 no . 2_546 H22 C15 3.1295 no . 2_546 H22 C17 3.4952 no . 2_546 H22 C18 3.4909 no . 2_546 H22 C20 3.1374 no . 2_546 H22 C21 3.3257 no . 2_546 H22 H9 3.5934 no . 1_545 H22 H15 3.5267 no . 2_546 H22 H16B 3.5560 no . 1_554 H22 H20 3.5310 no . 2_546 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 C3 C6 -75.0(3) no . . . . C1 As1 C3 C13 106.0(3) no . . . . C3 As1 C1 C15 -52.3(3) no . . . . C3 As1 C1 C17 125.2(3) no . . . . C1 As1 C5 C7 -102.0(3) no . . . . C1 As1 C5 C9 83.0(4) no . . . . C5 As1 C1 C15 35.1(3) no . . . . C5 As1 C1 C17 -147.4(2) no . . . . C3 As1 C5 C7 -5.0(3) no . . . . C3 As1 C5 C9 180.0(4) no . . . . C5 As1 C3 C6 -176.1(3) no . . . . C5 As1 C3 C13 4.8(3) no . . . . C16 O19 C11 C2 -7.0(7) no . . . . C16 O19 C11 C14 173.4(4) no . . . . As1 C1 C15 C20 178.5(2) no . . . . As1 C1 C17 C18 -178.8(2) no . . . . C15 C1 C17 C18 -1.2(6) no . . . . C17 C1 C15 C20 1.0(6) no . . . . C8 C2 C11 O19 178.5(4) no . . . . C8 C2 C11 C14 -1.9(6) no . . . . C11 C2 C8 C6 1.0(6) no . . . . As1 C3 C6 C8 175.8(2) no . . . . As1 C3 C6 C12 -3.2(5) no . . . . As1 C3 C13 C7 -3.7(4) no . . . . C6 C3 C13 C7 177.4(3) no . . . . C13 C3 C6 C8 -5.3(6) no . . . . C13 C3 C6 C12 175.7(4) no . . . . C9 C4 C22 C10 -0.5(8) no . . . . C22 C4 C9 C5 -0.2(8) no . . . . As1 C5 C7 C10 -175.2(3) no . . . . As1 C5 C7 C13 4.4(5) no . . . . As1 C5 C9 C4 174.9(3) no . . . . C7 C5 C9 C4 0.3(7) no . . . . C9 C5 C7 C10 0.2(6) no . . . . C9 C5 C7 C13 179.8(4) no . . . . C3 C6 C8 C2 -178.5(3) no . . . . C3 C6 C12 C14 177.9(3) no . . . . C8 C6 C12 C14 -1.2(6) no . . . . C12 C6 C8 C2 0.5(6) no . . . . C5 C7 C10 C22 -0.9(7) no . . . . C5 C7 C13 C3 -0.5(6) no . . . . C10 C7 C13 C3 179.1(4) no . . . . C13 C7 C10 C22 179.5(4) no . . . . C7 C10 C22 C4 1.1(8) no . . . . O19 C11 C14 C12 -179.1(4) no . . . . C2 C11 C14 C12 1.2(7) no . . . . C6 C12 C14 C11 0.3(7) no . . . . C1 C15 C20 C21 -0.6(7) no . . . . C1 C17 C18 C21 1.0(7) no . . . . C17 C18 C21 C20 -0.6(8) no . . . . C15 C20 C21 C18 0.4(8) no . . . .