#------------------------------------------------------------------------------ #$Date: 2020-05-12 04:02:06 +0300 (Tue, 12 May 2020) $ #$Revision: 251962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126513.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_7126513 loop_ _publ_author_name 'Fujii, Toshiki' 'Tanaka, Susumu' 'Hayshi, Shotaro' 'Imoto, Hiroaki' 'Naka, Kensuke' _publ_section_title ; Dipyridinoarsole: A new class of stable and modifiable heteroatom-bridged bipyridines ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D0CC02389B _journal_year 2020 _chemical_formula_moiety 'C16 H11 As N2' _chemical_formula_sum 'C16 H11 As N2' _chemical_formula_weight 306.20 _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 ; 2020-04-02 deposited with the CCDC. 2020-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 104.051(9) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 13.672(9) _cell_length_b 11.334(8) _cell_length_c 8.756(6) _cell_measurement_reflns_used 2808 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 3.07 _cell_volume 1316.2(16) _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 0.997 _diffrn_measured_fraction_theta_max 0.998 _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 0.0406 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 13572 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.471 _diffrn_reflns_theta_min 3.072 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.569 _exptl_absorpt_correction_T_max 0.598 _exptl_absorpt_correction_T_min 0.497 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chip _exptl_crystal_F_000 616.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.47 _refine_diff_density_min -0.32 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 172 _refine_ls_number_reflns 3012 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0366 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.3521P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.0841 _reflns_number_gt 2282 _reflns_number_total 3012 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0cc02389b2.cif _cod_data_source_block DPA_1 _cod_database_code 7126513 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL Diaza_Me_I_00_1 CELL 0.71075 13.67180 11.33350 8.75610 90.00000 104.05100 90.00000 ZERR 4 0.00933 0.00757 0.00607 0.00000 0.00860 0.00000 LATT 1 SYMM -X, .50+Y, .50-Z SFAC C H AS N UNIT 64 44 4 8 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.200 0.200 0.200 WGHT 0.032500 0.352100 FVAR 1.42708 AS1 3 0.668208 0.500248 0.485151 11.00000 0.04665 0.04255 = 0.04650 -0.00062 0.00947 -0.01062 N1 4 0.927545 0.552354 0.308768 11.00000 0.05825 0.07446 = 0.06480 -0.00140 0.02731 0.00691 N2 4 0.556283 0.825100 0.617145 11.00000 0.04607 0.06402 = 0.06803 0.00049 0.01756 0.00858 C1 1 0.785076 0.561420 0.421893 11.00000 0.04759 0.04635 = 0.03932 0.00120 0.01105 -0.00004 C2 1 0.791094 0.684580 0.429434 11.00000 0.03696 0.04763 = 0.03544 0.00243 0.00583 -0.00326 C3 1 0.712571 0.740989 0.492807 11.00000 0.03402 0.04457 = 0.03420 0.00135 0.00301 -0.00147 C4 1 0.646553 0.662825 0.539524 11.00000 0.03446 0.04479 = 0.04030 0.00150 0.00577 -0.00376 C5 1 0.730313 0.433771 0.691670 11.00000 0.04567 0.03019 = 0.04579 -0.00380 0.01526 -0.00299 C6 1 0.854863 0.500679 0.361030 11.00000 0.06084 0.05469 = 0.05153 -0.00115 0.01833 0.00499 AFIX 43 H6 2 0.850566 0.418807 0.356490 11.00000 -1.20000 AFIX 0 C7 1 0.931879 0.669728 0.317528 11.00000 0.04612 0.08351 = 0.05712 0.00240 0.02233 -0.00548 AFIX 43 H7 2 0.982590 0.707275 0.281805 11.00000 -1.20000 AFIX 0 C8 1 0.866772 0.739387 0.375588 11.00000 0.04449 0.05521 = 0.05185 0.00432 0.01395 -0.00749 AFIX 43 H8 2 0.873444 0.821072 0.378563 11.00000 -1.20000 AFIX 0 C9 1 0.570906 0.709557 0.601317 11.00000 0.03672 0.06437 = 0.05941 0.00458 0.01248 -0.00427 AFIX 43 H9 2 0.527539 0.657348 0.633861 11.00000 -1.20000 AFIX 0 C10 1 0.619219 0.897490 0.568454 11.00000 0.05567 0.04844 = 0.06094 0.00020 0.01325 0.00875 AFIX 43 H10 2 0.609162 0.978235 0.575862 11.00000 -1.20000 AFIX 0 C11 1 0.698106 0.860963 0.507936 11.00000 0.04779 0.04352 = 0.04701 0.00435 0.01010 -0.00235 AFIX 43 H11 2 0.740696 0.915524 0.477909 11.00000 -1.20000 AFIX 0 C12 1 0.666953 0.377171 0.769481 11.00000 0.04919 0.04123 = 0.05745 0.00267 0.01786 -0.00790 AFIX 43 H12 2 0.598175 0.373262 0.723341 11.00000 -1.20000 AFIX 0 C13 1 0.705032 0.326438 0.915114 11.00000 0.07027 0.04218 = 0.06435 0.00788 0.02820 -0.00398 AFIX 43 H13 2 0.661820 0.289286 0.967176 11.00000 -1.20000 AFIX 0 C14 1 0.806236 0.330743 0.982934 11.00000 0.07651 0.04696 = 0.05267 0.01061 0.01594 0.00807 AFIX 43 H14 2 0.831739 0.295620 1.080476 11.00000 -1.20000 AFIX 0 C15 1 0.870652 0.386934 0.907334 11.00000 0.04752 0.05542 = 0.06135 0.00356 0.00886 0.00793 AFIX 43 H15 2 0.939316 0.390316 0.954455 11.00000 -1.20000 AFIX 0 C16 1 0.833134 0.438399 0.761120 11.00000 0.04513 0.04104 = 0.05214 -0.00192 0.01917 0.00070 AFIX 43 H16 2 0.876565 0.475849 0.709735 11.00000 -1.20000 AFIX 0 HKLF 4 REM Diaza_Me_I_00_1 REM R1 = 0.0366 for 2282 Fo > 4sig(Fo) and 0.0547 for all 3012 data REM 172 parameters refined using 0 restraints END WGHT 0.0325 0.3520 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.468, deepest hole -0.324, 1-sigma level 0.052 Q1 1 1.0000 0.5000 0.5000 10.50000 0.05 0.47 Q2 1 0.5973 0.6757 0.5334 11.00000 0.05 0.21 Q3 1 0.5974 0.4370 0.3680 11.00000 0.05 0.20 Q4 1 0.7021 0.4061 0.7292 11.00000 0.05 0.19 Q5 1 0.8023 0.5446 0.3637 11.00000 0.05 0.19 Q6 1 0.6379 0.3976 0.4157 11.00000 0.05 0.18 Q7 1 0.6969 0.8155 0.4307 11.00000 0.05 0.18 Q8 1 0.5128 0.7360 0.7499 11.00000 0.05 0.17 Q9 1 1.0025 0.6615 0.5474 11.00000 0.05 0.17 Q10 1 0.7507 0.7179 0.4520 11.00000 0.05 0.17 Q11 1 0.6726 0.6015 0.5722 11.00000 0.05 0.17 Q12 1 0.7748 0.5182 0.4775 11.00000 0.05 0.16 Q13 1 0.6033 0.5810 0.5017 11.00000 0.05 0.16 Q14 1 0.5162 0.4961 0.4034 11.00000 0.05 0.16 Q15 1 0.7741 0.4524 0.7546 11.00000 0.05 0.16 Q16 1 0.8226 0.4062 0.2677 11.00000 0.05 0.16 Q17 1 0.4807 0.6578 0.7767 11.00000 0.05 0.16 Q18 1 0.7977 0.4971 0.6545 11.00000 0.05 0.15 Q19 1 0.6161 1.0817 0.5935 11.00000 0.05 0.15 Q20 1 0.5395 0.5065 0.3198 11.00000 0.05 0.15 Q21 1 0.7437 0.5389 0.3985 11.00000 0.05 0.15 Q22 1 0.6819 0.3696 0.1747 11.00000 0.05 0.15 Q23 1 0.6395 0.8547 0.4915 11.00000 0.05 0.15 Q24 1 0.5575 0.6565 0.4259 11.00000 0.05 0.14 Q25 1 0.6800 0.6933 0.5187 11.00000 0.05 0.14 ; _shelxl_hkl_file ; 0 0 250688.73 134.66 0 0 3 -20.63 13.11 0 0 3 -14.20 16.88 0 0 3 7.99 10.15 0 0 410741.23 221.74 0 0 411151.39 220.01 0 0 410446.35 209.38 0 0 5 24.61 11.71 0 0 5 11.56 9.11 0 0 6 2397.72 93.47 0 0 -6 2607.90 100.69 0 0 6 2587.39 116.54 0 0 7 12.25 6.97 0 0 -7 -22.28 26.14 0 0 7 -22.62 28.85 0 0 8 1204.22 84.92 0 0 8 1264.15 104.26 0 0 -8 1377.61 99.74 0 0 -9 -22.74 24.23 0 0 9 38.63 28.90 0 0 9 33.27 13.96 0 0 -10 490.02 80.75 0 0 10 563.99 72.47 0 0 11 20.64 22.70 0 1 2 1077.85 27.40 0 1 2 1056.41 33.60 0 -1 2 1093.86 46.19 0 -1 2 1118.49 32.60 0 -1 -2 1044.62 20.12 0 -1 2 1099.62 25.24 0 1 3 3620.39 75.69 0 1 3 3668.72 68.10 0 -1 -3 3498.01 66.77 0 -1 3 3603.24 68.84 0 -1 3 3531.12 68.96 0 -1 3 3586.96 61.26 0 1 4 2490.14 65.83 0 1 4 2556.70 83.50 0 -1 4 2347.29 67.95 0 -1 4 2365.26 69.23 0 -1 4 2434.56 63.48 0 -1 -4 2508.32 64.93 0 1 5 9603.15 267.25 0 1 5 9626.88 244.19 0 -1 -5 9663.07 252.78 0 -1 5 9583.94 252.69 0 -1 5 9452.87 240.52 0 -1 5 9754.84 264.36 0 1 6 16.41 27.22 0 1 6 5.12 13.54 0 -1 -6 6.29 10.35 0 1 7 1718.56 78.17 0 1 -7 1985.86 91.67 0 1 7 2307.34 171.97 0 -1 -7 1977.85 98.93 0 -1 7 1830.42 92.15 0 -1 7 1785.90 79.58 0 1 8 21.81 33.19 0 1 -8 -22.55 23.68 0 1 8 8.12 8.32 0 -1 8 -13.32 26.73 0 -1 8 0.44 19.72 0 -1 -8 25.86 20.12 0 1 9 118.79 31.15 0 1 9 141.75 35.72 0 1 -9 135.48 29.32 0 -1 -9 172.02 45.33 0 -1 9 197.30 49.84 0 1 10 7.11 30.77 0 1 -10 43.69 25.22 0 -1 10 34.90 11.75 0 -1 -10 36.59 15.41 0 1 11 99.71 53.87 0 1 -11 112.01 28.32 0 -1 11 80.11 40.72 0 2 011843.60 141.98 0 -2 012466.41 141.61 0 -2 012477.17 141.91 0 2 126982.05 289.51 0 -2 128584.44 315.01 0 -2 -127705.16 307.25 0 -2 128007.34 303.09 0 -2 -127380.94 294.38 0 2 2 2281.42 46.27 0 2 2 2156.24 51.39 0 2 -2 2161.48 46.20 0 -2 2 2320.35 45.66 0 -2 -2 2343.96 42.92 0 -2 2 2290.94 53.68 0 2 3 623.27 29.02 0 2 3 624.86 33.42 0 2 -3 586.40 32.86 0 -2 3 577.59 28.29 0 -2 3 686.73 90.85 0 -2 -3 643.83 19.70 0 2 412136.36 250.71 0 2 -411667.67 227.70 0 2 411978.63 235.71 0 -2 412186.41 243.20 0 -2 -412440.25 235.97 0 -2 412059.29 241.19 0 2 -5 739.85 35.89 0 2 5 708.90 37.64 0 2 5 724.19 99.06 0 -2 5 699.68 40.94 0 -2 -5 762.68 34.10 0 -2 5 748.42 43.02 0 2 6 3449.26 148.85 0 2 -6 3466.49 134.57 0 2 6 3694.36 161.26 0 -2 6 3316.04 140.17 0 -2 -6 3695.94 144.20 0 -2 6 3979.42 290.95 0 2 7 31.88 24.40 0 2 7 9.48 32.71 0 2 -7 26.98 9.90 0 -2 7 33.39 29.03 0 -2 7 2.85 23.22 0 -2 -7 34.89 13.63 0 2 -8 365.57 75.62 0 2 8 523.44 64.36 0 2 -8 483.52 118.87 0 2 8 385.46 78.94 0 -2 8 550.32 92.78 0 -2 -8 479.44 92.73 0 2 9 92.42 19.76 0 2 -9 78.79 22.58 0 2 9 94.83 35.46 0 2 -9 107.73 30.58 0 -2 -9 91.88 19.25 0 -2 9 109.06 37.08 0 2 10 93.41 27.74 0 2 -10 86.84 27.05 0 -2 10 126.35 44.58 0 3 0 30.29 14.77 0 -3 0 26.54 11.70 0 -3 0 12.46 9.17 0 3 -143122.59 483.27 0 -3 -144879.72 479.39 0 -3 145874.45 500.44 0 -3 -144775.74 491.00 0 3 -2 109.96 22.22 0 3 2 59.86 10.80 0 -3 2 63.03 12.73 0 -3 2 43.94 19.67 0 -3 -2 57.66 15.49 0 -3 -2 66.61 11.88 0 3 311755.52 204.44 0 3 -311947.65 163.39 0 3 311894.79 163.02 0 -3 -311713.93 147.87 0 -3 311684.66 155.40 0 -3 311814.52 186.72 0 3 -4 582.29 29.97 0 3 4 558.70 30.53 0 3 4 746.09 133.57 0 -3 4 612.70 34.02 0 -3 -4 624.83 24.66 0 -3 4 607.42 38.81 0 3 5 5854.63 187.00 0 3 -5 5847.16 161.94 0 3 5 6564.87 196.46 0 -3 5 5864.52 173.93 0 -3 -5 5990.34 170.29 0 -3 5 5858.56 167.11 0 3 6 -8.44 31.08 0 3 -6 47.02 17.15 0 3 6 10.86 16.10 0 -3 6 44.23 28.07 0 -3 6 55.51 31.24 0 -3 -6 12.21 12.68 0 3 7 2680.51 117.00 0 3 7 3026.37 139.03 0 3 -7 2797.12 116.18 0 -3 -7 2987.07 115.09 0 -3 7 2928.98 128.86 0 -3 7 2800.62 120.05 0 3 8 4.03 21.24 0 3 -8 35.35 17.11 0 3 8 -19.49 37.74 0 -3 8 9.36 27.46 0 -3 -8 23.13 9.37 0 -3 8 17.52 14.76 0 3 -9 835.92 199.07 0 3 9 780.76 103.51 0 3 9 1063.92 118.31 0 3 -9 783.00 137.94 0 -3 -9 772.93 124.79 0 -3 9 864.73 136.59 0 3 -10 67.80 24.27 0 3 10 29.55 13.24 0 -3 10 43.19 20.88 0 4 0 8202.81 123.98 0 -4 0 8341.18 111.80 0 -4 0 8443.49 113.30 0 4 1 1464.77 45.21 0 4 -1 1474.38 47.49 0 -4 1 1407.08 35.32 0 -4 1 1458.83 29.80 0 -4 -1 1464.02 41.69 0 -4 -1 1462.53 29.46 0 4 -210898.83 161.50 0 4 211395.45 158.24 0 -4 211274.19 144.14 0 -4 -211316.97 139.25 0 -4 -211146.19 178.95 0 -4 211105.61 181.69 0 4 -3 547.80 114.01 0 -4 3 551.85 73.06 0 -4 -3 573.30 29.36 0 -4 3 511.13 26.59 0 -4 -3 577.04 109.02 0 4 4 3899.66 150.36 0 4 4 3898.24 115.90 0 4 -4 4128.18 121.30 0 -4 4 3825.48 121.38 0 -4 4 3864.82 112.40 0 -4 -4 4216.94 110.82 0 4 5 212.69 40.26 0 4 5 171.93 41.94 0 4 -5 249.57 40.87 0 -4 -5 188.04 44.98 0 -4 5 204.18 38.09 0 -4 5 198.39 29.06 0 4 -6 4816.89 178.34 0 4 6 4899.73 176.63 0 4 6 4663.81 181.06 0 -4 6 4897.20 163.44 0 -4 -6 4842.33 154.96 0 -4 6 4960.00 178.68 0 4 -7 -26.98 21.78 0 4 7 59.10 46.83 0 4 7 11.23 13.95 0 -4 7 -8.40 17.39 0 -4 7 -12.49 27.37 0 -4 -7 -8.20 14.84 0 4 8 1351.31 63.53 0 4 -8 1267.66 131.89 0 4 8 1583.16 105.34 0 -4 8 1378.20 146.33 0 -4 8 1434.21 95.14 0 -4 -8 1423.83 54.48 0 4 9 -1.02 22.32 0 4 -9 0.34 11.66 0 -4 9 -39.16 26.42 0 4 -10 159.58 35.32 0 4 10 139.36 43.12 0 -4 10 156.29 40.85 0 -4 -10 188.40 44.59 0 5 0 -56.42 27.49 0 -5 0 2.15 14.89 0 -5 0 -2.70 14.04 0 5 -127833.11 341.44 0 5 127997.54 344.86 0 -5 127354.11 322.31 0 -5 -127203.14 313.75 0 5 2 4108.17 104.22 0 5 -2 4025.56 104.38 0 -5 2 4048.54 90.99 0 -5 -2 4055.58 88.24 0 -5 -2 4047.79 102.44 0 -5 2 4035.30 100.98 0 5 3 8916.00 191.88 0 5 -3 8878.67 208.77 0 -5 3 8533.77 172.84 0 -5 -3 8892.60 214.70 0 -5 -3 8942.78 172.35 0 -5 3 8911.29 195.28 0 5 4 249.70 62.77 0 5 -4 222.15 44.60 0 -5 4 196.77 25.16 0 -5 4 196.40 40.18 0 -5 -4 221.39 34.65 0 -5 -4 213.58 48.44 0 5 5 3513.95 144.78 0 5 -5 3652.88 148.01 0 -5 -5 3816.40 145.32 0 -5 -5 3532.44 225.64 0 -5 5 3381.05 165.67 0 -5 5 3501.76 140.71 0 5 -6 143.06 43.25 0 5 6 162.35 32.17 0 -5 -6 75.66 22.25 0 -5 6 135.98 23.49 0 -5 -6 105.81 27.26 0 -5 6 101.01 26.53 0 5 7 1189.99 189.56 0 5 -7 1040.74 151.58 0 -5 7 1051.90 81.77 0 -5 7 1086.60 142.98 0 -5 -7 991.72 198.82 0 5 8 33.06 23.07 0 5 -8 27.29 17.24 0 -5 -8 22.02 20.11 0 -5 8 2.42 21.35 0 -5 8 65.18 32.63 0 5 9 331.66 53.22 0 -5 -9 302.72 66.96 0 -5 9 266.75 47.54 0 -5 9 324.82 56.40 0 5 10 25.35 14.65 0 5 -10 13.41 31.26 0 -5 -10 -17.41 37.53 0 6 016953.30 335.74 0 -6 016311.94 328.77 0 -6 016313.43 317.32 0 6 -1 356.29 31.72 0 6 1 354.24 63.38 0 -6 -1 382.75 51.16 0 -6 -1 403.43 47.51 0 -6 1 366.65 27.23 0 -6 1 361.57 25.97 0 6 -215618.25 189.40 0 6 215346.99 160.68 0 -6 -214921.60 393.58 0 -6 214906.41 375.50 0 -6 -215438.47 110.43 0 6 3 23.01 17.29 0 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57.71 20.92 -15 6 1 42.56 23.01 -15 -6 1 75.81 49.71 15 -6 -1 78.33 27.79 -15 6 0 295.11 68.79 15 -6 0 358.82 110.35 -15 -6 0 471.27 91.75 -15 6 -1 45.12 22.50 -15 -6 -1 120.43 38.71 15 -6 1 132.55 50.61 15 7 -5 -5.39 31.57 -15 7 5 0.14 29.77 -15 -7 5 71.30 64.13 15 -7 -5 144.29 66.38 -15 7 4 70.08 39.97 15 7 -4 9.59 33.01 -15 -7 4 74.97 25.52 15 -7 -4 43.05 28.36 15 7 -3 290.63 50.42 15 -7 -3 296.74 71.59 -15 -7 3 529.11 68.46 15 7 -2 57.51 27.28 15 -7 -2 -71.10 43.37 -15 -7 2 15.96 47.60 -15 -7 1 501.94 86.21 15 -7 -1 438.32 119.13 -15 7 0 -20.02 24.84 15 -7 0 23.40 50.19 -15 -7 0 -3.84 48.37 -16 0 6 30.45 22.70 16 0 -6 13.03 17.95 16 0 -5 -7.35 27.82 16 0 -5 11.69 21.79 -16 0 5 33.33 31.53 16 0 -4 6.96 42.62 16 0 -4 30.93 28.25 -16 0 4 5.80 35.67 16 0 -3 -17.11 27.31 -16 0 3 6.45 38.35 16 0 -3 11.74 15.94 16 0 -2 38.43 32.76 -16 0 2 -19.57 39.29 16 0 -1 -5.05 33.15 -16 0 1 -7.41 42.89 -16 0 0 52.34 49.80 16 0 0 64.45 36.54 -16 0 -1 71.73 59.68 16 0 1 -21.16 34.10 -16 0 -2 171.04 70.84 16 0 2 213.05 55.67 16 1 -7 63.13 31.80 -16 1 7 28.56 32.36 16 1 -6 87.78 37.26 -16 1 6 70.58 43.13 -16 -1 6 -8.14 27.13 16 -1 -6 39.83 29.04 16 1 -5 32.17 19.65 -16 1 5 80.46 39.59 -16 1 5 57.84 24.14 16 -1 -5 105.84 34.54 -16 -1 5 57.49 35.15 -16 1 4 23.34 25.41 16 1 -4 31.40 31.38 16 1 -4 25.32 33.14 16 -1 -4 39.62 15.59 -16 -1 4 13.33 12.84 16 1 -3 20.56 25.25 -16 1 3 39.23 37.71 16 1 -3 -15.37 28.47 16 -1 -3 11.53 19.34 16 -1 -3 -27.97 32.16 -16 -1 3 47.24 30.75 16 1 -2 68.76 46.93 -16 1 2 16.21 41.86 16 -1 -2 55.71 35.72 -16 -1 2 29.21 16.34 16 1 -1 45.42 44.73 -16 1 1 90.55 42.33 16 -1 -1 87.03 48.67 -16 -1 1 46.86 49.01 16 1 0 -8.22 30.51 -16 1 0 13.59 41.24 -16 -1 0 36.82 46.66 16 -1 0 49.59 37.75 -16 1 -1 282.78 85.47 16 1 1 282.57 63.01 -16 -1 -1 286.17 94.93 16 -1 1 327.20 59.85 16 1 2 13.59 34.86 -16 1 -2 82.56 51.38 16 -1 2 60.98 39.73 -16 -1 -2 24.58 47.74 -16 2 7 40.26 17.16 -16 -2 7 -15.30 25.94 -16 2 6 32.59 17.39 16 2 -6 -31.85 43.07 16 -2 -6 -1.48 31.89 -16 -2 6 -5.59 30.95 -16 2 5 1.33 26.71 16 2 -5 -9.29 36.90 16 -2 -5 15.97 33.54 -16 -2 5 49.97 37.18 -16 2 4 57.41 39.88 16 2 -4 86.38 28.10 -16 2 4 69.17 37.87 -16 -2 4 -5.14 39.08 16 -2 -4 22.62 31.90 16 2 -3 17.50 16.31 -16 2 3 39.81 35.32 -16 2 3 17.07 25.82 -16 -2 3 -32.09 38.81 16 -2 -3 13.77 34.30 16 2 -2 24.35 41.97 -16 2 2 1.22 35.38 16 -2 -2 18.00 34.57 -16 -2 2 47.85 25.26 16 2 -1 21.83 10.39 -16 2 1 -18.93 37.62 -16 -2 1 140.40 73.37 16 -2 -1 -23.99 34.25 16 2 0 178.93 53.96 -16 2 0 159.72 53.58 16 -2 0 120.72 40.65 -16 -2 0 120.13 20.06 -16 2 -1 -24.49 44.07 16 2 1 33.86 34.01 -16 -2 -1 -11.54 45.87 16 -2 1 -7.92 36.88 16 2 2 55.86 20.89 -16 2 -2 -40.88 43.14 -16 -2 -2 2.73 25.88 16 -2 2 70.75 42.94 16 3 -6 30.51 23.75 -16 3 6 36.52 17.11 -16 -3 6 55.30 38.83 16 -3 -6 21.89 36.17 16 3 -5 -37.43 38.81 -16 3 5 -18.35 26.93 16 -3 -5 -40.98 35.40 -16 -3 5 -41.95 40.75 16 3 -4 80.48 41.24 -16 3 4 54.85 31.23 -16 -3 4 -22.70 42.72 16 -3 -4 12.94 16.22 16 3 -3 34.05 24.60 -16 3 3 15.98 28.20 -16 -3 3 -19.99 43.68 16 -3 -3 15.88 45.72 -16 3 2 58.94 40.85 16 -3 -2 21.88 37.38 -16 -3 2 54.21 69.38 -16 3 1 -20.12 34.28 16 3 -1 24.98 19.15 16 -3 -1 -32.40 35.73 -16 -3 1 29.20 43.91 -16 3 0 -31.05 38.94 16 3 0 17.83 20.22 -16 -3 0 -22.21 47.70 16 -3 0 89.22 52.71 -16 3 -1 60.41 16.65 16 3 1 -4.36 31.95 -16 -3 -1 36.57 24.86 16 -3 1 -71.06 41.79 -16 4 6 31.23 30.49 16 4 -6 -0.08 44.23 -16 -4 6 77.31 41.08 16 -4 -6 16.76 36.96 -16 4 5 17.69 28.21 16 4 -5 -16.21 42.21 -16 -4 5 92.09 44.79 16 -4 -5 48.63 25.39 -16 4 4 -11.57 24.46 16 4 -4 23.49 27.90 -16 -4 4 25.57 43.85 16 -4 -4 -1.57 22.49 16 4 -3 -21.65 31.12 -16 -4 3 17.66 46.78 16 -4 -3 87.35 26.17 -16 4 2 27.03 28.54 16 -4 -2 48.75 39.95 -16 -4 2 -15.50 41.18 -16 4 1 18.96 32.54 16 -4 -1 60.11 30.86 -16 -4 1 18.47 47.99 -16 4 0 111.26 67.91 16 -4 0 148.65 55.43 -16 -4 0 85.46 39.97 -16 4 -1 39.81 31.06 16 4 1 40.00 43.22 -16 -4 -1 -22.47 52.05 16 -4 1 26.43 41.62 16 5 -5 8.52 33.94 -16 5 5 -11.90 15.86 16 -5 -5 32.80 37.45 -16 -5 5 -8.86 42.08 -16 5 4 36.53 36.30 16 5 -4 5.07 22.50 -16 -5 4 26.11 44.49 16 -5 -4 -6.23 39.57 16 5 -3 44.32 25.40 -16 -5 3 -48.17 44.83 16 -5 -3 49.06 41.48 16 -5 -2 -7.60 40.97 -16 -5 2 -34.79 44.46 -16 5 1 -1.67 28.37 -16 -5 1 43.42 46.90 16 -5 -1 61.65 45.89 -16 5 0 3.68 14.46 16 -5 0 -2.45 40.77 -16 -5 0 28.75 36.29 16 6 -4 21.04 31.09 16 -6 -4 -9.68 44.41 -16 -6 4 5.64 28.81 16 6 -3 63.81 33.91 16 -6 -3 23.47 53.20 -16 -6 3 79.35 60.65 -16 -6 2 8.71 46.18 16 -6 -2 10.94 28.19 -16 -6 1 -61.20 50.73 16 -6 -1 95.50 59.89 -17 0 5 -38.83 29.40 17 0 -5 60.31 37.86 17 0 -4 114.64 61.90 -17 0 4 131.67 46.62 17 0 -4 129.70 41.36 -17 0 3 -1.82 38.87 17 0 -3 -21.68 28.62 17 0 -2 102.68 61.18 -17 0 2 77.97 38.86 17 0 -1 -30.55 31.38 -17 0 1 -6.60 28.63 -17 0 0 81.15 49.40 17 1 -5 179.52 49.04 17 -1 -5 205.33 52.18 -17 -1 5 164.65 37.11 17 -1 -5 217.58 52.04 -17 1 4 27.92 27.72 17 1 -4 -2.50 30.33 17 -1 -4 35.98 18.47 17 -1 -4 3.81 12.06 -17 -1 4 7.78 32.45 -17 1 3 446.10 114.25 17 -1 -3 527.55 72.74 -17 -1 3 479.54 83.62 -17 1 2 36.34 43.14 17 1 -2 13.93 30.42 17 -1 -2 -16.19 32.26 -17 -1 2 61.79 68.17 -17 1 1 25.69 43.09 17 1 -1 99.21 62.08 17 -1 -1 99.45 63.71 -17 -1 1 43.94 45.88 -17 1 0 -34.72 46.11 17 1 0 20.05 34.28 -17 -1 0 22.09 49.15 17 -1 0 -9.96 34.71 -17 2 5 -26.76 26.14 17 2 -5 26.29 36.27 -17 -2 5 -29.63 35.84 17 -2 -5 -5.11 31.74 17 2 -4 270.58 70.01 -17 2 4 159.75 45.91 17 -2 -4 279.18 65.86 -17 -2 4 273.40 68.70 -17 2 3 27.71 33.70 17 -2 -3 74.12 45.84 -17 -2 3 109.15 71.40 -17 2 2 219.00 48.23 -17 -2 2 323.87 60.93 17 -2 -2 191.04 63.94 -17 2 1 31.11 41.89 17 2 -1 6.40 29.55 17 -2 -1 -32.15 34.41 -17 -2 1 78.74 66.23 17 2 0 108.02 36.99 -17 2 0 102.28 36.98 17 -2 0 231.98 59.18 -17 -2 0 164.43 57.34 17 3 -4 57.08 29.46 -17 -3 4 56.92 46.84 17 -3 -4 20.27 16.78 -17 3 3 58.91 44.85 17 -3 -3 80.54 51.75 -17 -3 3 53.14 29.11 -17 3 2 41.15 34.06 17 -3 -2 -49.19 35.59 -17 -3 2 69.41 67.41 -17 3 1 146.79 48.50 -17 -3 1 185.33 50.90 17 -3 -1 189.18 57.96 -17 -4 3 -7.90 45.53 17 -4 -3 51.27 24.98 -17 4 2 127.03 43.32 -17 -4 2 168.84 52.80 17 -4 -2 249.55 58.85 ; 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 0.66821(2) 0.50025(2) 0.48515(3) 0.04555(11) Uani 1 4 d . . . N1 N 0.92755(19) 0.5524(3) 0.3088(3) 0.0637(7) Uani 1 4 d . . . N2 N 0.55628(18) 0.8251(2) 0.6171(3) 0.0587(6) Uani 1 4 d . . . C1 C 0.7851(2) 0.5614(2) 0.4219(3) 0.0443(6) Uani 1 4 d . . . C2 C 0.79109(18) 0.6846(2) 0.4294(3) 0.0405(5) Uani 1 4 d . . . C3 C 0.71257(17) 0.7410(2) 0.4928(3) 0.0385(5) Uani 1 4 d . . . C4 C 0.64655(18) 0.6628(2) 0.5395(3) 0.0404(5) Uani 1 4 d . . . C5 C 0.73031(19) 0.4338(2) 0.6917(3) 0.0398(5) Uani 1 4 d . . . C6 C 0.8549(2) 0.5007(3) 0.3610(4) 0.0549(7) Uani 1 4 d . . . C7 C 0.9319(2) 0.6697(3) 0.3175(4) 0.0606(8) Uani 1 4 d . . . C8 C 0.86677(19) 0.7394(3) 0.3756(3) 0.0501(6) Uani 1 4 d . . . C9 C 0.5709(2) 0.7096(3) 0.6013(3) 0.0534(7) Uani 1 4 d . . . C10 C 0.6192(2) 0.8975(3) 0.5685(3) 0.0552(7) Uani 1 4 d . . . C11 C 0.6981(2) 0.8610(2) 0.5079(3) 0.0463(6) Uani 1 4 d . . . C12 C 0.8331(2) 0.4384(2) 0.7611(3) 0.0448(6) Uani 1 4 d . . . C13 C 0.8707(2) 0.3869(3) 0.9073(4) 0.0555(7) Uani 1 4 d . . . C14 C 0.8062(3) 0.3307(3) 0.9829(4) 0.0587(8) Uani 1 4 d . . . C15 C 0.7050(2) 0.3264(2) 0.9151(4) 0.0569(7) Uani 1 4 d . . . C16 C 0.6670(2) 0.3772(2) 0.7695(3) 0.0484(6) Uani 1 4 d . . . H6 H 0.85057 0.41881 0.35649 0.0659 Uiso 1 4 calc R . . H7 H 0.98259 0.70728 0.28181 0.0727 Uiso 1 4 calc R . . H8 H 0.87344 0.82107 0.37856 0.0602 Uiso 1 4 calc R . . H9 H 0.52754 0.65735 0.63386 0.0640 Uiso 1 4 calc R . . H10 H 0.60916 0.97823 0.57586 0.0662 Uiso 1 4 calc R . . H11 H 0.7407 0.91552 0.47791 0.0556 Uiso 1 4 calc R . . H12 H 0.87657 0.47585 0.70973 0.0538 Uiso 1 4 calc R . . H13 H 0.93932 0.39032 0.95446 0.0666 Uiso 1 4 calc R . . H14 H 0.83174 0.29562 1.08048 0.0704 Uiso 1 4 calc R . . H15 H 0.66182 0.28929 0.96718 0.0683 Uiso 1 4 calc R . . H16 H 0.59818 0.37326 0.72334 0.0581 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 0.04665(17) 0.04255(17) 0.04650(17) -0.01062(12) 0.00947(12) -0.00062(12) N1 0.0583(16) 0.0745(18) 0.0648(16) 0.0069(14) 0.0273(14) -0.0014(14) N2 0.0461(14) 0.0640(16) 0.0680(16) 0.0086(12) 0.0176(13) 0.0005(13) C1 0.0476(15) 0.0464(15) 0.0393(13) -0.0000(12) 0.0111(12) 0.0012(12) C2 0.0370(13) 0.0476(14) 0.0354(12) -0.0033(11) 0.0058(11) 0.0024(11) C3 0.0340(12) 0.0446(14) 0.0342(12) -0.0015(10) 0.0030(10) 0.0014(11) C4 0.0345(12) 0.0448(14) 0.0403(13) -0.0038(11) 0.0058(11) 0.0015(11) C5 0.0457(14) 0.0302(12) 0.0458(14) -0.0030(10) 0.0153(12) -0.0038(11) C6 0.0608(18) 0.0547(17) 0.0515(16) 0.0050(14) 0.0183(14) -0.0012(14) C7 0.0461(16) 0.084(2) 0.0571(18) -0.0055(16) 0.0223(14) 0.0024(17) C8 0.0445(15) 0.0552(16) 0.0519(15) -0.0075(13) 0.0140(13) 0.0043(14) C9 0.0367(14) 0.0644(19) 0.0594(17) -0.0043(13) 0.0125(13) 0.0046(14) C10 0.0557(17) 0.0484(16) 0.0609(17) 0.0088(14) 0.0133(14) 0.0002(14) C11 0.0478(15) 0.0435(14) 0.0470(15) -0.0024(12) 0.0101(13) 0.0043(12) C12 0.0451(14) 0.0410(14) 0.0521(15) 0.0007(11) 0.0192(13) -0.0019(12) C13 0.0475(16) 0.0554(17) 0.0614(18) 0.0079(13) 0.0089(14) 0.0036(15) C14 0.077(2) 0.0470(16) 0.0527(17) 0.0081(15) 0.0159(16) 0.0106(14) C15 0.070(2) 0.0422(15) 0.0644(18) -0.0040(14) 0.0282(17) 0.0079(14) C16 0.0492(15) 0.0412(14) 0.0575(16) -0.0079(12) 0.0179(13) 0.0027(13) 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 C4 85.20(11) yes . . . C1 As1 C5 101.48(11) yes . . . C4 As1 C5 101.35(10) yes . . . C6 N1 C7 116.6(3) yes . . . C9 N2 C10 116.5(3) yes . . . As1 C1 C2 112.7(2) yes . . . As1 C1 C6 128.6(2) yes . . . C2 C1 C6 118.5(3) yes . . . C1 C2 C3 114.3(2) yes . . . C1 C2 C8 118.2(3) yes . . . C3 C2 C8 127.5(2) yes . . . C2 C3 C4 114.7(2) yes . . . C2 C3 C11 126.7(2) yes . . . C4 C3 C11 118.5(2) yes . . . As1 C4 C3 112.48(19) yes . . . As1 C4 C9 129.2(2) yes . . . C3 C4 C9 118.0(2) yes . . . As1 C5 C12 123.8(2) yes . . . As1 C5 C16 116.85(18) yes . . . C12 C5 C16 119.3(2) yes . . . N1 C6 C1 123.9(3) yes . . . N1 C7 C8 124.8(3) yes . . . C2 C8 C7 118.2(3) yes . . . N2 C9 C4 124.1(3) yes . . . N2 C10 C11 124.5(3) yes . . . C3 C11 C10 118.4(3) yes . . . C5 C12 C13 119.7(3) yes . . . C12 C13 C14 120.1(3) yes . . . C13 C14 C15 120.3(3) yes . . . C14 C15 C16 120.1(3) yes . . . C5 C16 C15 120.5(3) yes . . . N1 C6 H6 118.055 no . . . C1 C6 H6 118.073 no . . . N1 C7 H7 117.623 no . . . C8 C7 H7 117.620 no . . . C2 C8 H8 120.904 no . . . C7 C8 H8 120.902 no . . . N2 C9 H9 117.962 no . . . C4 C9 H9 117.960 no . . . N2 C10 H10 117.766 no . . . C11 C10 H10 117.776 no . . . C3 C11 H11 120.798 no . . . C10 C11 H11 120.796 no . . . C5 C12 H12 120.139 no . . . C13 C12 H12 120.132 no . . . C12 C13 H13 119.965 no . . . C14 C13 H13 119.964 no . . . C13 C14 H14 119.851 no . . . C15 C14 H14 119.844 no . . . C14 C15 H15 119.959 no . . . C16 C15 H15 119.964 no . . . C5 C16 H16 119.751 no . . . C15 C16 H16 119.756 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 1.942(3) yes . . As1 C4 1.944(3) yes . . As1 C5 1.953(3) yes . . N1 C6 1.327(5) yes . . N1 C7 1.333(5) yes . . N2 C9 1.337(4) yes . . N2 C10 1.332(4) yes . . C1 C2 1.399(4) yes . . C1 C6 1.384(4) yes . . C2 C3 1.469(4) yes . . C2 C8 1.384(4) yes . . C3 C4 1.395(4) yes . . C3 C11 1.385(4) yes . . C4 C9 1.384(4) yes . . C5 C12 1.391(4) yes . . C5 C16 1.383(4) yes . . C7 C8 1.376(4) yes . . C10 C11 1.376(4) yes . . C12 C13 1.387(4) yes . . C13 C14 1.379(5) yes . . C14 C15 1.368(4) yes . . C15 C16 1.380(4) yes . . C6 H6 0.930 no . . C7 H7 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 H14 0.930 no . . C15 H15 0.930 no . . C16 H16 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 N1 C2 2.793(4) no . . N2 C3 2.791(4) no . . C1 C7 2.695(5) no . . C1 C12 3.202(4) no . . C4 C10 2.706(4) no . . C5 C14 2.768(4) no . . C6 C8 2.711(4) no . . C8 C11 3.139(4) no . . C9 C11 2.707(4) no . . C12 C15 2.764(5) no . . C13 C16 2.756(4) no . . N1 C12 3.473(5) no . 3_766 N2 C3 3.540(4) no . 4_565 N2 C15 3.515(5) no . 2_656 N2 C16 3.481(5) no . 2_656 C1 C10 3.395(4) no . 4_564 C2 C10 3.574(4) no . 4_564 C3 N2 3.540(4) no . 4_564 C3 C8 3.507(4) no . 4_565 C3 C9 3.549(4) no . 4_564 C8 C3 3.507(4) no . 4_564 C9 C3 3.549(4) no . 4_565 C10 C1 3.395(4) no . 4_565 C10 C2 3.574(4) no . 4_565 C11 C16 3.594(4) no . 4_564 C12 N1 3.473(5) no . 3_766 C15 N2 3.515(5) no . 2_646 C16 N2 3.481(5) no . 2_646 C16 C11 3.594(4) no . 4_565 As1 H6 3.1146 no . . As1 H9 3.1274 no . . As1 H12 3.0558 no . . As1 H16 2.8823 no . . N1 H8 3.2273 no . . N2 H11 3.2228 no . . C1 H8 3.2381 no . . C1 H12 2.7068 no . . C2 H6 3.2240 no . . C2 H7 3.1992 no . . C2 H11 2.7654 no . . C2 H12 3.4049 no . . C3 H8 2.7803 no . . C3 H9 3.2156 no . . C3 H10 3.2025 no . . C4 H11 3.2384 no . . C5 H13 3.2419 no . . C5 H15 3.2365 no . . C6 H7 3.0986 no . . C6 H12 3.0083 no . . C7 H6 3.1022 no . . C8 H11 2.9168 no . . C9 H10 3.1067 no . . C10 H9 3.1072 no . . C11 H8 2.9244 no . . C12 H14 3.2349 no . . C12 H16 3.2337 no . . C13 H15 3.2214 no . . C14 H12 3.2355 no . . C14 H16 3.2172 no . . C15 H13 3.2198 no . . C16 H12 3.2351 no . . C16 H14 3.2197 no . . H6 H12 3.0947 no . . H7 H8 2.2851 no . . H8 H11 2.4419 no . . H9 H16 3.3979 no . . H10 H11 2.2856 no . . H12 H13 2.3184 no . . H13 H14 2.3067 no . . H14 H15 2.2950 no . . H15 H16 2.3064 no . . As1 H9 3.1756 no . 3_666 As1 H10 3.4857 no . 4_564 As1 H15 3.2854 no . 4_554 N1 H11 3.3849 no . 4_564 N1 H12 2.7406 no . 3_766 N1 H13 3.3293 no . 3_766 N1 H14 3.5925 no . 1_554 N2 H10 3.3293 no . 3_676 N2 H15 2.9210 no . 2_656 N2 H16 2.8532 no . 2_656 C1 H10 3.4100 no . 4_564 C4 H16 3.5945 no . 3_666 C5 H8 3.5598 no . 4_565 C5 H11 3.0078 no . 4_565 C5 H14 3.2071 no . 4_554 C5 H15 3.1997 no . 4_554 C6 H11 3.4712 no . 4_564 C6 H14 3.3404 no . 1_554 C7 H11 3.5825 no . 4_564 C7 H12 3.1529 no . 3_766 C7 H13 3.4103 no . 2_756 C7 H13 3.3574 no . 3_766 C7 H14 3.4462 no . 2_756 C8 H7 3.5762 no . 4_565 C8 H12 3.5549 no . 4_564 C8 H13 3.2021 no . 2_756 C9 H15 3.2208 no . 2_656 C9 H16 3.5870 no . 2_656 C9 H16 3.3340 no . 3_666 C10 H10 3.3785 no . 3_676 C11 H9 3.5357 no . 4_564 C12 H7 3.1104 no . 3_766 C12 H8 2.9184 no . 4_565 C12 H11 3.0176 no . 4_565 C12 H14 3.0858 no . 4_554 C13 H6 3.4959 no . 4_555 C13 H7 3.5956 no . 2_746 C13 H7 3.0858 no . 3_766 C13 H8 3.3199 no . 4_565 C13 H11 3.0140 no . 4_565 C13 H14 3.4662 no . 4_554 C14 H6 3.3317 no . 1_556 C14 H6 3.1493 no . 4_555 C14 H7 3.4130 no . 2_746 C14 H11 3.0093 no . 4_565 C15 H6 3.5277 no . 4_555 C15 H10 3.0815 no . 4_565 C15 H11 2.9938 no . 4_565 C16 H10 3.3965 no . 4_565 C16 H11 2.9957 no . 4_565 C16 H15 3.2373 no . 4_554 H6 C13 3.4959 no . 4_554 H6 C14 3.3317 no . 1_554 H6 C14 3.1493 no . 4_554 H6 C15 3.5277 no . 4_554 H6 H14 2.7485 no . 1_554 H6 H14 3.1724 no . 4_554 H7 C8 3.5762 no . 4_564 H7 C12 3.1104 no . 3_766 H7 C13 3.5956 no . 2_756 H7 C13 3.0858 no . 3_766 H7 C14 3.4130 no . 2_756 H7 H8 3.4984 no . 4_564 H7 H12 2.8199 no . 3_766 H7 H13 3.0950 no . 2_756 H7 H13 2.7777 no . 3_766 H7 H14 2.7228 no . 2_756 H8 C5 3.5598 no . 4_564 H8 C12 2.9184 no . 4_564 H8 C13 3.3199 no . 4_564 H8 H7 3.4984 no . 4_565 H8 H12 2.7414 no . 4_564 H8 H13 2.7367 no . 2_756 H8 H13 3.4149 no . 4_564 H9 As1 3.1756 no . 3_666 H9 C11 3.5357 no . 4_565 H9 H15 2.9341 no . 2_656 H9 H16 3.3984 no . 2_656 H9 H16 3.2010 no . 3_666 H10 As1 3.4857 no . 4_565 H10 N2 3.3293 no . 3_676 H10 C1 3.4100 no . 4_565 H10 C10 3.3785 no . 3_676 H10 C15 3.0815 no . 4_564 H10 C16 3.3965 no . 4_564 H10 H10 2.9987 no . 3_676 H10 H15 2.9494 no . 4_564 H10 H16 3.4869 no . 4_564 H11 N1 3.3849 no . 4_565 H11 C5 3.0078 no . 4_564 H11 C6 3.4712 no . 4_565 H11 C7 3.5825 no . 4_565 H11 C12 3.0176 no . 4_564 H11 C13 3.0140 no . 4_564 H11 C14 3.0093 no . 4_564 H11 C15 2.9938 no . 4_564 H11 C16 2.9957 no . 4_564 H11 H12 3.5494 no . 4_564 H11 H13 3.5396 no . 4_564 H11 H14 3.5399 no . 4_564 H11 H15 3.5093 no . 4_564 H11 H16 3.5195 no . 4_564 H12 N1 2.7406 no . 3_766 H12 C7 3.1529 no . 3_766 H12 C8 3.5549 no . 4_565 H12 H7 2.8199 no . 3_766 H12 H8 2.7414 no . 4_565 H12 H11 3.5494 no . 4_565 H12 H14 3.2842 no . 4_554 H13 N1 3.3293 no . 3_766 H13 C7 3.4103 no . 2_746 H13 C7 3.3574 no . 3_766 H13 C8 3.2021 no . 2_746 H13 H7 3.0950 no . 2_746 H13 H7 2.7777 no . 3_766 H13 H8 2.7367 no . 2_746 H13 H8 3.4149 no . 4_565 H13 H11 3.5396 no . 4_565 H13 H13 2.9878 no . 3_767 H14 N1 3.5925 no . 1_556 H14 C5 3.2071 no . 4_555 H14 C6 3.3404 no . 1_556 H14 C7 3.4462 no . 2_746 H14 C12 3.0858 no . 4_555 H14 C13 3.4662 no . 4_555 H14 H6 2.7485 no . 1_556 H14 H6 3.1724 no . 4_555 H14 H7 2.7228 no . 2_746 H14 H11 3.5399 no . 4_565 H14 H12 3.2842 no . 4_555 H15 As1 3.2854 no . 4_555 H15 N2 2.9210 no . 2_646 H15 C5 3.1997 no . 4_555 H15 C9 3.2208 no . 2_646 H15 C16 3.2373 no . 4_555 H15 H9 2.9341 no . 2_646 H15 H10 2.9494 no . 4_565 H15 H11 3.5093 no . 4_565 H15 H16 3.1827 no . 4_555 H16 N2 2.8532 no . 2_646 H16 C4 3.5945 no . 3_666 H16 C9 3.5870 no . 2_646 H16 C9 3.3340 no . 3_666 H16 H9 3.3984 no . 2_646 H16 H9 3.2010 no . 3_666 H16 H10 3.4869 no . 4_565 H16 H11 3.5195 no . 4_565 H16 H15 3.1827 no . 4_554 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 C4 C3 6.87(14) no . . . . C1 As1 C4 C9 179.88(19) no . . . . C4 As1 C1 C2 -5.90(14) no . . . . C4 As1 C1 C6 179.71(19) no . . . . C1 As1 C5 C12 1.2(2) no . . . . C1 As1 C5 C16 -177.46(16) no . . . . C5 As1 C1 C2 -106.53(15) no . . . . C5 As1 C1 C6 79.1(2) no . . . . C4 As1 C5 C12 -86.17(19) no . . . . C4 As1 C5 C16 95.20(17) no . . . . C5 As1 C4 C3 107.64(15) no . . . . C5 As1 C4 C9 -79.35(19) no . . . . C6 N1 C7 C8 -0.3(4) no . . . . C7 N1 C6 C1 0.3(4) no . . . . C9 N2 C10 C11 -1.7(4) no . . . . C10 N2 C9 C4 0.4(4) no . . . . As1 C1 C2 C3 3.8(2) no . . . . As1 C1 C2 C8 -175.07(13) no . . . . As1 C1 C6 N1 174.00(16) no . . . . C2 C1 C6 N1 -0.1(4) no . . . . C6 C1 C2 C3 178.84(19) no . . . . C6 C1 C2 C8 -0.0(3) no . . . . C1 C2 C3 C4 1.8(3) no . . . . C1 C2 C3 C11 -177.39(18) no . . . . C1 C2 C8 C7 0.0(3) no . . . . C3 C2 C8 C7 -178.68(19) no . . . . C8 C2 C3 C4 -179.4(2) no . . . . C8 C2 C3 C11 1.4(4) no . . . . C2 C3 C4 As1 -6.5(2) no . . . . C2 C3 C4 C9 179.63(16) no . . . . C2 C3 C11 C10 179.17(18) no . . . . C4 C3 C11 C10 0.0(3) no . . . . C11 C3 C4 As1 172.74(16) no . . . . C11 C3 C4 C9 -1.1(3) no . . . . As1 C4 C9 N2 -171.75(15) no . . . . C3 C4 C9 N2 0.9(3) no . . . . As1 C5 C12 C13 -178.93(15) no . . . . As1 C5 C16 C15 179.16(16) no . . . . C12 C5 C16 C15 0.5(4) no . . . . C16 C5 C12 C13 -0.3(4) no . . . . N1 C7 C8 C2 0.1(4) no . . . . N2 C10 C11 C3 1.5(4) no . . . . C5 C12 C13 C14 0.4(4) no . . . . C12 C13 C14 C15 -0.7(4) no . . . . C13 C14 C15 C16 0.8(4) no . . . . C14 C15 C16 C5 -0.7(4) no . . . .