#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:06:13 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253827 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126511.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_7126511 loop_ _publ_author_name 'Fujii, Toshiki' 'Tanaka, Susumu' 'Hayashi, Shotaro' 'Imoto, Hiroaki' 'Naka, Kensuke' _publ_section_title ; Dipyridinoarsole: a new class of stable and modifiable heteroatom-bridged bipyridines. ; _journal_issue 45 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6035 _journal_page_last 6038 _journal_paper_doi 10.1039/d0cc02389b _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C32 H22 As2 N4 O2' _chemical_formula_sum 'C32 H22 As2 N4 O2' _chemical_formula_weight 644.39 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 70.613(13) _cell_angle_beta 73.295(15) _cell_angle_gamma 74.157(14) _cell_formula_units_Z 1 _cell_length_a 8.366(3) _cell_length_b 8.971(3) _cell_length_c 9.981(4) _cell_measurement_reflns_used 1852 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 3.02 _cell_volume 663.6(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 'SHELXS2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 273 _diffrn_detector_area_resol_mean 13.653 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _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 0.0224 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 7075 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.481 _diffrn_reflns_theta_min 3.024 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.558 _exptl_absorpt_correction_T_max 0.880 _exptl_absorpt_correction_T_min 0.742 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chip _exptl_crystal_F_000 324.00 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.73 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 181 _refine_ls_number_reflns 3030 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0373 _refine_ls_R_factor_gt 0.0311 _refine_ls_shift/su_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.1365P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.0820 _reflns_number_gt 2663 _reflns_number_total 3030 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0cc02389b2.cif _cod_data_source_block DPA-Ox_2 _cod_depositor_comments 'Adding full bibliography for 7126511--7126515.cif.' _cod_original_cell_volume 663.5(4) _cod_database_code 7126511 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL Diaza_Ox_03 CELL 0.71075 8.36570 8.97060 9.98080 70.61330 73.29480 74.15690 ZERR 1 0.00321 0.00342 0.00354 0.01330 0.01520 0.01370 LATT 1 SFAC C H AS N O UNIT 32 22 2 4 2 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.050 0.180 0.250 WGHT 0.046600 0.136500 FVAR 0.72003 AS1 3 0.393576 0.602658 0.093379 11.00000 0.03718 0.03111 = 0.04006 -0.00875 -0.00710 -0.00547 O18 5 0.400933 0.500418 -0.070010 11.00000 0.03458 0.04126 = 0.04476 -0.01751 -0.01177 -0.00111 N19 4 0.203735 0.996344 -0.233389 11.00000 0.08689 0.04461 = 0.05336 -0.00399 -0.02685 -0.00384 N20 4 0.462468 0.759584 0.428558 11.00000 0.06353 0.06837 = 0.06079 -0.02068 -0.02404 -0.01222 C2 1 0.403275 0.721125 0.224087 11.00000 0.03561 0.04173 = 0.04853 -0.01347 -0.00770 -0.00686 C3 1 0.468490 0.665882 0.348146 11.00000 0.05075 0.05434 = 0.05375 -0.01526 -0.01525 -0.00872 AFIX 43 H3 2 0.519096 0.557594 0.376576 11.00000 -1.20000 AFIX 0 C4 1 0.389093 0.915353 0.385501 11.00000 0.07511 0.06720 = 0.07189 -0.03540 -0.02044 -0.01540 AFIX 43 H4 2 0.380373 0.981062 0.443383 11.00000 -1.20000 AFIX 0 C5 1 0.325269 0.984735 0.259803 11.00000 0.06384 0.04621 = 0.06660 -0.02301 -0.01654 -0.00757 AFIX 43 H5 2 0.278607 1.094173 0.232346 11.00000 -1.20000 AFIX 0 C6 1 0.333785 0.885247 0.177539 11.00000 0.04027 0.03765 = 0.05318 -0.01663 -0.00623 -0.00657 C7 1 0.280851 0.934916 0.036790 11.00000 0.03851 0.03513 = 0.04987 -0.01218 -0.00452 -0.00594 C8 1 0.215260 1.089384 -0.036817 11.00000 0.06630 0.03458 = 0.06557 -0.01580 -0.01347 0.00013 AFIX 43 H8 2 0.195542 1.175271 0.002164 11.00000 -1.20000 AFIX 0 C9 1 0.179581 1.113060 -0.170333 11.00000 0.08609 0.03850 = 0.06211 -0.00398 -0.02412 0.00443 AFIX 43 H9 2 0.135722 1.217573 -0.219538 11.00000 -1.20000 AFIX 0 C10 1 0.268489 0.847413 -0.162277 11.00000 0.06309 0.03925 = 0.04744 -0.00868 -0.01382 -0.01035 AFIX 43 H10 2 0.288506 0.764302 -0.204787 11.00000 -1.20000 AFIX 0 C11 1 0.307192 0.811432 -0.027514 11.00000 0.04159 0.03177 = 0.04350 -0.00742 -0.00579 -0.00548 C12 1 0.234820 0.384494 0.349888 11.00000 0.06190 0.05203 = 0.04423 -0.00807 -0.01232 -0.01686 AFIX 43 H12 2 0.330570 0.373397 0.384620 11.00000 -1.20000 AFIX 0 C13 1 0.105506 0.301460 0.434695 11.00000 0.09370 0.06277 = 0.04311 -0.00606 0.00095 -0.03165 AFIX 43 H13 2 0.116060 0.231849 0.525886 11.00000 -1.20000 AFIX 0 C14 1 -0.038057 0.321952 0.384126 11.00000 0.06576 0.07920 = 0.07824 -0.02750 0.01901 -0.04048 AFIX 43 H14 2 -0.124776 0.267556 0.442380 11.00000 -1.20000 AFIX 0 C15 1 -0.054538 0.421806 0.248661 11.00000 0.04341 0.06908 = 0.08972 -0.02676 -0.00841 -0.01811 AFIX 43 H15 2 -0.152170 0.435473 0.215555 11.00000 -1.20000 AFIX 0 C16 1 0.074608 0.501776 0.161904 11.00000 0.04343 0.04910 = 0.05887 -0.01281 -0.01334 -0.00769 AFIX 43 H16 2 0.065024 0.567624 0.069233 11.00000 -1.20000 AFIX 0 C17 1 0.218225 0.484376 0.212237 11.00000 0.03904 0.03256 = 0.04216 -0.01154 -0.00325 -0.00735 HKLF 4 REM Diaza_Ox_03 REM R1 = 0.0311 for 2663 Fo > 4sig(Fo) and 0.0373 for all 3030 data REM 181 parameters refined using 0 restraints END WGHT 0.0466 0.1365 REM Instructions for potential hydrogen bonds HTAB C10 O18 EQIV $1 -x+1, -y+1, -z+1 HTAB C12 N20_$1 REM Highest difference peak 0.726, deepest hole -0.382, 1-sigma level 0.067 Q1 1 0.1772 0.8121 0.2769 11.00000 0.05 0.73 Q2 1 0.5063 0.4458 -0.0645 11.00000 0.05 0.51 Q3 1 0.3199 0.5536 0.1125 11.00000 0.05 0.45 Q4 1 0.5301 0.6646 -0.0253 11.00000 0.05 0.44 Q5 1 0.4086 0.6295 0.1655 11.00000 0.05 0.41 Q6 1 0.3095 0.9179 0.0981 11.00000 0.05 0.35 Q7 1 0.2551 0.5427 0.1998 11.00000 0.05 0.33 Q8 1 0.4297 0.7245 0.2782 11.00000 0.05 0.33 Q9 1 0.4975 0.6388 0.2193 11.00000 0.05 0.33 Q10 1 0.0517 0.4273 0.2075 11.00000 0.05 0.30 Q11 1 0.0184 0.3775 0.4314 11.00000 0.05 0.30 Q12 1 -0.0321 0.4062 0.3159 11.00000 0.05 0.27 Q13 1 0.2082 1.0959 -0.0832 11.00000 0.05 0.27 Q14 1 0.1228 0.2811 0.4636 11.00000 0.05 0.26 Q15 1 0.2743 0.8725 0.0252 11.00000 0.05 0.25 Q16 1 0.1471 0.4767 0.1989 11.00000 0.05 0.24 Q17 1 0.2062 0.4384 0.2621 11.00000 0.05 0.24 Q18 1 -0.0050 0.3370 0.2612 11.00000 0.05 0.23 Q19 1 0.2781 0.8178 -0.0760 11.00000 0.05 0.23 Q20 1 0.3971 0.4914 0.0148 11.00000 0.05 0.22 Q21 1 0.2557 0.8745 0.5345 11.00000 0.05 0.21 Q22 1 0.4325 0.8569 0.4840 11.00000 0.05 0.21 Q23 1 0.3730 0.9519 0.3033 11.00000 0.05 0.21 Q24 1 0.4436 0.5222 0.4170 11.00000 0.05 0.20 Q25 1 0.2753 0.3813 0.3555 11.00000 0.05 0.19 ; _shelxl_hkl_file ; 0 0 2 5.25 0.81 0 0 2 4.77 0.87 0 0 2 5.54 0.75 0 0 3 86.21 2.47 0 0 3 84.23 2.51 0 0 3 85.91 2.36 0 0 4 318.06 6.40 0 0 4 324.19 6.60 0 0 4 313.74 6.28 0 0 5 10.25 1.31 0 0 5 8.19 1.28 0 0 5 9.45 1.04 0 0 6 572.91 14.48 0 0 6 568.86 14.60 0 0 6 570.74 14.26 0 0 7 226.72 7.81 0 0 7 223.31 5.53 0 0 -7 233.69 7.71 0 0 8 3.41 1.15 0 0 8 6.50 1.56 0 0 9 26.51 2.60 0 0 9 26.23 2.69 0 0 -9 27.23 4.65 0 0 10 16.37 2.64 0 0 -10 15.37 3.45 0 0 11 45.61 3.62 0 0 -11 35.17 7.15 0 1 -11 30.14 6.08 0 -1 11 40.73 3.92 0 1 -10 19.49 2.82 0 -1 10 16.77 2.69 0 1 -9 0.20 1.13 0 1 -9 0.32 0.70 0 -1 9 -0.09 1.37 0 1 -8 128.07 6.94 0 1 -8 130.47 6.04 0 -1 8 125.78 5.97 0 1 -7 489.35 14.23 0 1 -7 449.23 13.41 0 -1 7 483.61 14.15 0 1 -6 447.49 12.45 0 -1 6 471.90 13.03 0 -1 6 471.85 12.95 0 -1 5 473.49 12.12 0 -1 5 459.42 11.71 0 1 -4 296.11 5.46 0 -1 4 305.01 5.97 0 -1 4 314.18 5.99 0 1 -3 181.73 3.90 0 -1 3 179.68 4.21 0 -1 3 177.78 4.07 0 1 -2 1360.70 14.64 0 -1 2 1355.07 15.17 0 -1 2 1341.50 14.95 0 1 -1 1443.02 15.03 0 -1 1 1432.54 15.42 0 -1 1 1423.58 14.88 0 -1 1 1431.24 15.32 0 1 2 350.65 6.40 0 1 2 359.18 6.09 0 1 2 344.44 6.34 0 -1 -2 362.18 6.12 0 1 3 562.12 6.65 0 1 3 552.06 7.22 0 1 3 546.68 7.06 0 1 4 1788.45 19.47 0 1 4 1750.23 19.78 0 1 4 1760.78 19.63 0 1 5 1150.02 19.27 0 1 5 1132.01 19.46 0 1 5 1138.35 19.39 0 1 6 286.18 8.12 0 1 6 284.80 7.79 0 1 7 43.43 2.71 0 1 7 44.25 2.49 0 -1 -7 43.04 7.26 0 1 8 68.52 3.31 0 1 8 65.55 2.92 0 -1 -8 65.96 8.06 0 1 9 266.81 11.54 0 1 9 261.69 11.35 0 -1 -9 252.53 10.63 0 1 10 86.65 4.03 0 1 10 93.38 4.92 0 -1 -10 83.91 11.09 0 1 11 29.52 3.05 0 1 11 28.63 3.23 0 -1 -11 23.12 4.25 0 1 12 5.23 2.69 0 2 -11 2.07 0.96 0 -2 11 0.79 1.49 0 2 -10 0.83 1.12 0 -2 10 0.56 1.35 0 2 -9 72.90 11.99 0 -2 9 74.03 4.39 0 2 -8 173.19 8.75 0 2 -8 170.35 8.24 0 -2 8 181.84 8.36 0 2 -7 457.45 13.53 0 2 -7 463.70 13.03 0 -2 7 449.65 13.09 0 2 -6 340.85 10.18 0 -2 6 326.25 10.50 0 -2 6 337.65 10.55 0 2 -5 35.13 2.39 0 -2 5 34.00 2.39 0 -2 5 38.27 2.71 0 2 -4 534.93 9.77 0 -2 4 515.67 10.18 0 -2 4 530.09 10.18 0 2 -3 368.42 6.83 0 -2 3 365.60 7.50 0 -2 3 366.95 7.44 0 2 -2 679.99 8.00 0 -2 2 668.76 8.62 0 -2 2 673.46 8.75 0 2 -1 1361.85 14.75 0 -2 1 1347.23 15.04 0 -2 1 1341.30 15.41 0 2 0 1084.55 12.01 0 -2 0 1091.08 11.93 0 2 1 1845.69 18.98 0 2 1 1764.34 18.97 0 -2 -1 1815.32 19.75 0 2 2 3319.32 34.83 0 -2 -2 3389.27 36.02 0 2 3 807.99 10.00 0 -2 -3 818.52 8.74 0 -2 -3 795.95 10.09 0 2 4 688.85 9.17 0 -2 -4 673.57 7.72 0 -2 -4 690.51 9.32 0 2 5 191.86 4.63 0 2 5 196.08 4.53 0 -2 -5 199.08 3.68 0 2 6 18.89 2.08 0 2 6 13.94 1.51 0 -2 -6 16.03 2.62 0 2 7 34.85 2.38 0 2 7 41.46 2.46 0 -2 -7 40.69 4.21 0 2 8 337.52 10.36 0 2 8 348.27 10.59 0 -2 -8 337.26 10.29 0 2 9 70.46 4.44 0 2 9 75.78 4.66 0 -2 -9 71.82 4.13 0 2 10 18.89 2.74 0 2 10 19.47 2.39 0 -2 -10 17.54 3.17 0 2 11 0.63 1.66 0 -2 -11 -0.39 1.07 0 -2 -12 2.73 1.44 0 3 -10 17.53 4.65 0 -3 10 19.80 2.94 0 3 -9 111.52 16.70 0 -3 9 130.59 5.23 0 3 -8 87.50 14.15 0 -3 8 84.39 3.89 0 3 -7 5.91 1.06 0 3 -7 7.82 1.29 0 -3 7 9.16 2.21 0 3 -6 45.48 2.82 0 3 -6 46.41 2.16 0 -3 6 46.49 2.83 0 3 -5 143.35 2.99 0 -3 5 138.66 4.48 0 -3 5 141.91 4.04 0 3 -4 551.70 13.18 0 -3 4 535.18 13.82 0 -3 4 544.40 13.84 0 3 -3 669.42 11.52 0 -3 3 656.28 12.34 0 -3 3 648.18 12.23 0 3 -2 1449.75 23.53 0 -3 2 1400.77 23.42 0 -3 2 1414.44 23.98 0 3 -1 1155.33 13.12 0 -3 1 1140.93 13.41 0 -3 1 1125.93 13.96 0 3 0 64.54 2.17 0 -3 0 60.98 1.90 0 -3 0 57.09 2.67 0 3 1 29.17 1.74 0 -3 -1 34.40 2.17 0 3 2 1251.73 12.95 0 3 2 1241.60 14.43 0 -3 -2 1243.67 14.79 0 3 3 3730.64 39.80 0 -3 -3 3661.82 40.04 0 3 4 414.51 8.25 0 -3 -4 414.13 6.63 0 -3 -4 428.36 8.59 0 3 5 41.59 2.46 0 -3 -5 40.73 2.28 0 -3 -5 42.55 2.41 0 3 6 308.78 9.05 0 -3 -6 292.53 7.67 0 -3 -6 314.04 9.89 0 3 7 204.90 5.38 0 -3 -7 194.99 3.13 0 -3 -7 204.02 10.01 0 3 8 2.96 1.53 0 -3 -8 3.88 0.82 0 -3 -8 5.68 1.76 0 3 9 5.56 1.74 0 -3 -9 4.61 0.97 0 -3 -9 4.85 1.30 0 3 10 13.66 2.09 0 -3 -10 11.55 2.34 0 3 11 23.46 2.94 0 -3 -11 26.89 5.60 0 3 12 32.50 3.58 0 -3 -12 25.44 5.89 0 4 -9 46.26 10.46 0 -4 9 54.29 3.79 0 4 -8 37.74 6.60 0 -4 8 38.54 3.22 0 4 -7 13.10 2.45 0 -4 7 16.94 2.49 0 4 -6 28.57 5.26 0 -4 6 31.28 3.02 0 4 -5 236.26 8.12 0 4 -5 239.24 7.11 0 -4 5 233.35 7.85 0 4 -4 608.99 16.82 0 -4 4 612.47 17.85 0 -4 4 610.25 17.75 0 4 -3 227.38 4.84 0 -4 3 220.01 5.66 0 -4 3 223.53 5.84 0 4 -2 24.12 1.80 0 -4 2 22.91 2.03 0 -4 2 24.57 2.08 0 4 -1 631.12 11.25 0 -4 1 624.11 11.43 0 -4 1 612.43 12.04 0 4 0 317.04 5.90 0 -4 0 314.26 5.63 0 -4 0 295.68 6.49 0 4 1 233.99 4.29 0 4 1 241.09 4.86 0 -4 -1 250.68 6.20 0 4 2 316.46 5.11 0 4 2 325.23 6.22 0 -4 -2 333.06 7.16 0 4 3 480.75 9.38 0 -4 -3 480.27 9.72 0 4 4 662.43 12.59 0 -4 -4 677.14 13.35 0 4 5 367.57 10.06 0 -4 -5 375.54 10.59 0 4 6 241.66 7.70 0 -4 -6 237.24 10.05 0 4 7 388.72 11.94 0 -4 -7 399.44 12.66 0 4 8 73.38 3.81 0 -4 -8 73.74 5.65 0 4 9 57.09 3.81 0 -4 -9 61.84 7.82 0 4 10 11.23 2.57 0 -4 -10 15.18 2.89 0 4 11 65.69 4.37 0 -4 -11 60.45 13.70 0 4 12 32.80 3.67 0 -4 -12 25.98 4.82 0 5 -9 8.89 3.26 0 -5 9 10.12 2.57 0 5 -8 0.29 0.89 0 -5 8 2.24 1.58 0 5 -7 35.62 7.30 0 -5 7 39.80 3.56 0 5 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4 -0.11 1.68 0 6 -3 123.82 9.75 0 6 -3 120.40 5.24 0 -6 3 129.79 6.47 0 6 -2 328.57 11.03 0 6 -2 340.66 10.01 0 -6 2 346.70 11.28 0 6 -1 262.58 15.63 0 6 -1 263.98 8.33 0 -6 1 253.88 9.39 0 6 0 134.78 7.46 0 6 0 129.51 3.74 0 -6 0 124.83 4.88 0 6 1 19.80 3.65 0 6 1 21.36 2.28 0 -6 -1 23.02 3.89 0 6 2 0.76 0.43 0 6 2 1.92 1.42 0 -6 -2 2.96 3.60 0 6 3 256.90 6.60 0 6 3 273.74 8.59 0 -6 -3 267.14 9.05 0 6 4 369.00 11.64 0 -6 -4 364.59 11.95 0 6 5 386.37 12.02 0 -6 -5 380.38 12.15 0 6 6 23.77 3.04 0 -6 -6 29.80 3.10 0 6 7 37.45 2.88 0 -6 -7 38.56 8.94 0 6 8 68.73 4.78 0 -6 -8 58.46 11.46 0 6 9 119.00 5.56 0 -6 -9 126.75 9.60 0 6 10 80.27 5.10 0 -6 -10 68.67 13.06 0 6 11 16.40 3.39 0 -6 -11 14.73 3.67 0 7 -7 14.25 3.25 0 -7 7 11.31 2.84 0 7 -6 18.04 3.48 0 -7 6 15.16 2.58 0 7 -5 1.74 1.17 0 -7 5 3.16 2.49 0 7 -4 21.25 3.25 0 -7 4 22.39 2.96 0 7 -3 106.07 6.12 0 7 -3 92.59 3.52 0 -7 3 99.57 5.13 0 7 -2 162.48 9.08 0 7 -2 163.99 6.90 0 -7 2 164.11 7.95 0 7 -1 140.42 8.42 0 7 -1 132.55 5.97 0 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96.84 6.15 2 -5 -6 11.14 2.54 -2 5 6 13.62 2.74 2 -5 -5 64.29 4.37 -2 5 5 62.91 3.82 2 -5 -4 369.01 12.07 -2 5 4 381.93 12.03 2 -5 -3 570.99 17.53 -2 5 3 563.68 15.50 -2 5 3 601.12 17.55 2 -5 -2 423.72 12.99 -2 5 2 439.16 11.46 -2 5 2 427.91 11.83 2 -5 -1 126.41 5.66 -2 5 1 115.77 3.10 -2 5 1 117.45 3.53 2 -5 0 8.94 3.79 -2 5 0 3.82 1.33 -2 5 0 2.82 1.03 2 -5 1 329.41 11.37 -2 5 -1 344.51 10.69 -2 5 -1 347.15 10.10 2 -5 2 538.05 16.64 -2 5 -2 565.92 16.63 -2 5 -2 568.51 15.64 2 -5 3 229.12 8.55 -2 5 -3 249.48 13.61 2 -5 4 240.94 10.59 -2 5 -4 263.22 16.40 2 -5 5 14.43 2.62 -2 5 -5 16.30 3.50 2 -5 6 69.68 4.55 -2 5 -6 70.91 5.91 2 -5 7 68.64 4.37 -2 5 -7 74.42 13.58 2 -5 8 101.24 5.46 -2 5 -8 91.61 13.30 2 -5 9 11.37 2.55 -2 5 -9 17.15 3.63 2 -4 -11 14.04 4.27 -2 4 11 17.88 3.21 2 -4 -10 145.62 7.30 -2 4 10 150.75 6.85 2 -4 -9 188.61 13.78 -2 4 9 205.28 7.79 2 -4 -8 194.21 11.80 -2 4 8 209.28 7.55 2 -4 -7 0.53 1.69 -2 4 7 -0.00 1.67 2 -4 -6 63.15 3.73 -2 4 6 56.85 3.65 2 -4 -5 161.84 4.86 -2 4 5 151.57 4.59 2 -4 -4 277.47 8.98 -2 4 4 265.45 6.82 -2 4 4 266.77 8.37 2 -4 -3 342.40 9.94 -2 4 3 328.97 8.17 -2 4 3 343.25 9.47 2 -4 -2 306.14 9.17 -2 4 2 324.62 8.25 -2 4 2 305.90 8.43 2 -4 -1 12.36 2.62 -2 4 1 14.54 1.52 -2 4 1 13.62 1.57 2 -4 0 27.45 3.26 -2 4 0 26.62 2.02 -2 4 0 24.91 1.57 2 -4 1 649.52 17.13 -2 4 -1 654.92 16.01 -2 4 -1 652.87 15.36 2 -4 2 440.88 12.32 -2 4 -2 450.13 11.76 -2 4 -2 464.32 11.02 2 -4 3 214.16 5.85 -2 4 -3 231.09 11.21 -2 4 -3 217.72 2.49 2 -4 4 28.55 2.95 -2 4 -4 31.21 4.31 2 -4 5 258.87 9.19 -2 4 -5 269.85 16.54 2 -4 6 274.85 11.58 -2 4 -6 264.38 12.71 2 -4 7 169.76 6.33 -2 4 -7 168.65 11.68 2 -4 8 30.32 3.19 -2 4 -8 34.31 5.34 2 -4 9 2.19 1.64 -2 4 -9 5.44 2.13 2 -3 -11 32.40 8.64 -2 3 11 41.58 4.43 2 -3 -10 56.80 11.86 -2 3 10 73.84 5.38 2 -3 -9 6.32 1.83 -2 3 9 4.22 2.11 2 -3 -8 4.39 1.80 -2 3 8 2.44 1.03 -2 3 8 1.25 1.92 2 -3 -7 87.93 7.04 -2 3 7 78.98 2.33 -2 3 7 91.37 4.59 2 -3 -6 198.03 7.36 -2 3 6 178.44 5.39 -2 3 6 193.75 7.11 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149.33 6.40 8 6 4 48.79 4.55 -8 -6 -4 52.59 4.30 8 6 5 5.07 2.71 -8 -6 -5 2.02 1.79 8 6 6 0.37 1.89 -8 -6 -6 0.48 1.65 -8 -6 -6 0.71 0.54 8 6 7 23.06 3.53 -8 -6 -7 24.61 3.06 -8 -6 -7 14.30 2.88 8 6 8 64.97 3.77 -8 -6 -8 76.16 5.08 -8 -6 -8 60.34 4.00 8 6 9 30.83 3.18 8 6 9 30.15 2.89 -8 -6 -9 37.59 3.68 8 6 10 12.28 2.65 8 6 10 9.79 2.07 -8 -6 -10 9.90 2.93 8 7 -2 9.54 3.31 -8 -7 2 21.32 4.19 8 7 -1 -1.31 2.69 -8 -7 1 2.34 2.16 8 7 0 20.52 4.19 -8 -7 0 20.65 3.82 8 7 1 73.95 6.36 -8 -7 -1 81.78 5.78 8 7 2 49.69 4.93 -8 -7 -2 61.64 4.31 8 7 3 48.69 5.32 -8 -7 -3 42.16 4.32 8 7 4 2.07 2.35 -8 -7 -4 1.51 1.78 8 7 5 28.14 4.16 -8 -7 -5 39.88 3.79 8 7 6 79.68 5.28 -8 -7 -6 96.59 5.38 8 7 7 159.24 6.29 -8 -7 -7 176.70 6.18 8 7 8 33.17 3.48 -8 -7 -8 34.21 2.90 -8 -7 -8 21.45 5.60 8 7 9 4.37 1.83 -8 -7 -9 5.96 1.68 -8 -7 -9 3.94 1.32 8 7 10 1.92 1.71 -8 -7 -10 0.10 0.98 8 8 0 54.32 5.80 -8 -8 0 65.12 5.72 8 8 1 70.51 6.40 -8 -8 -1 80.58 5.21 8 8 2 52.70 5.69 -8 -8 -2 51.68 4.55 8 8 3 -0.22 2.89 -8 -8 -3 0.09 1.65 8 8 4 25.34 5.03 -8 -8 -4 20.26 3.01 8 8 5 39.30 4.53 -8 -8 -5 42.27 3.65 8 8 6 29.54 3.47 -8 -8 -6 29.49 3.11 8 8 7 19.62 3.01 -8 -8 -7 22.07 3.02 8 8 8 4.11 2.07 -8 -8 -8 0.27 1.43 8 8 9 5.45 1.83 -8 -8 -9 2.70 1.58 8 9 1 5.16 2.97 -8 -9 -1 12.19 3.23 8 9 2 2.28 3.00 -8 -9 -2 4.26 2.77 8 9 3 9.81 4.01 -8 -9 -3 3.77 1.92 8 9 4 36.01 5.59 -8 -9 -4 36.44 3.83 8 9 5 33.35 4.82 -8 -9 -5 34.90 3.90 8 9 6 29.25 9.82 -8 -9 -6 35.14 3.63 8 9 7 3.85 3.04 8 9 8 13.88 3.04 9 -3 -1 9.19 2.60 -9 3 1 12.06 3.19 9 -3 0 2.50 1.48 -9 3 0 1.20 2.11 9 -3 1 2.17 1.70 -9 3 -1 3.64 2.37 9 -3 2 38.79 3.99 -9 3 -2 38.61 5.19 9 -3 3 76.57 5.23 -9 3 -3 77.56 5.81 9 -3 4 23.50 3.95 -9 3 -4 20.83 3.98 9 -2 -2 13.09 3.53 -9 2 2 14.43 3.07 9 -2 -1 0.76 1.01 -9 2 1 4.77 2.70 9 -2 0 13.17 2.47 -9 2 0 19.89 3.77 9 -2 1 42.74 11.00 -9 2 -1 58.98 4.48 9 -2 2 116.68 5.48 -9 2 -2 120.52 6.71 9 -2 3 22.06 3.46 -9 2 -3 18.28 4.97 9 -2 4 1.43 1.66 -9 2 -4 2.14 2.93 -9 2 -5 14.00 5.18 9 -2 6 17.52 3.05 -9 2 -6 15.71 4.05 9 -1 -3 12.48 2.92 -9 1 3 20.55 3.66 9 -1 -2 7.00 1.96 -9 1 2 4.04 1.92 9 -1 -1 37.18 7.98 -9 1 1 49.76 4.68 9 -1 0 52.87 9.80 -9 1 0 75.37 4.74 9 -1 1 81.70 13.12 -9 1 -1 104.77 6.26 9 -1 2 15.59 2.33 9 -1 2 16.84 3.14 -9 1 -2 25.49 3.92 9 -1 3 3.07 1.99 -9 1 -3 2.08 2.69 9 -1 4 0.84 1.55 -9 1 -4 4.63 3.95 9 -1 5 39.11 3.40 -9 1 -5 40.96 5.12 9 -1 6 45.88 4.42 -9 1 -6 67.69 6.72 9 -1 7 35.47 4.00 -9 1 -7 36.85 5.04 9 0 -3 1.50 1.08 -9 0 3 -0.77 1.85 9 0 -2 28.88 5.59 -9 0 2 30.53 3.38 9 0 -1 75.44 12.63 -9 0 1 96.74 5.26 9 0 0 89.89 6.47 -9 0 0 94.86 5.53 9 0 1 49.33 8.34 -9 0 -1 48.66 4.56 9 0 2 2.52 1.72 -9 0 -2 3.90 3.13 9 0 3 0.92 1.06 9 0 3 2.30 2.44 -9 0 -3 1.56 2.69 9 0 4 27.93 2.78 -9 0 -4 35.50 4.78 9 0 5 58.82 3.88 -9 0 -5 52.35 5.45 9 0 6 30.92 3.92 -9 0 -6 25.11 4.88 9 0 7 7.67 3.28 -9 0 -7 9.40 4.86 9 0 8 2.07 2.01 -9 0 -8 4.74 4.62 9 1 -3 8.85 2.41 -9 -1 3 12.45 3.46 9 1 -2 46.19 6.91 -9 -1 2 50.00 4.07 9 1 -1 52.21 10.34 -9 -1 1 48.88 3.93 9 1 0 40.98 5.54 -9 -1 0 42.21 4.10 9 1 1 -0.23 2.02 -9 -1 -1 -0.05 1.96 9 1 2 32.52 3.88 -9 -1 -2 44.21 5.70 9 1 3 63.06 4.30 -9 -1 -3 75.90 6.25 9 1 4 72.85 3.85 9 1 4 65.09 4.30 -9 -1 -4 77.99 5.80 9 1 5 64.91 3.84 -9 -1 -5 77.38 6.78 9 1 6 14.18 2.18 -9 -1 -6 10.80 3.89 9 1 7 8.43 2.41 -9 -1 -7 12.19 4.68 9 1 8 11.97 3.11 -9 -1 -8 16.61 4.28 9 1 9 12.07 2.89 -9 -1 -9 17.55 4.04 9 2 -3 62.38 12.53 -9 -2 3 74.37 5.97 9 2 -2 100.99 18.17 -9 -2 2 106.24 6.00 9 2 -1 25.79 5.88 -9 -2 1 33.38 3.52 9 2 0 3.89 2.27 -9 -2 0 -0.52 1.92 9 2 1 27.44 4.01 -9 -2 -1 27.60 4.02 9 2 2 33.31 3.88 -9 -2 -2 36.72 4.17 9 2 3 54.91 4.40 -9 -2 -3 52.94 4.75 9 2 4 31.36 3.34 -9 -2 -4 47.53 5.34 9 2 5 0.75 1.72 -9 -2 -5 1.73 3.00 9 2 6 11.85 2.20 -9 -2 -6 8.16 3.33 9 2 7 11.52 2.08 -9 -2 -7 22.44 5.34 9 2 8 19.57 2.87 -9 -2 -8 22.12 4.60 9 2 9 11.45 2.65 -9 -2 -9 18.58 4.16 9 3 -3 34.67 4.79 -9 -3 3 38.23 4.18 9 3 -2 8.94 3.98 -9 -3 2 13.02 3.40 9 3 -1 1.63 2.20 -9 -3 1 -0.38 2.18 9 3 0 18.87 3.21 -9 -3 0 20.35 4.55 9 3 1 44.12 5.15 -9 -3 -1 48.51 4.72 9 3 2 57.06 4.66 -9 -3 -2 69.31 5.55 9 3 3 57.71 4.76 -9 -3 -3 66.60 5.43 9 3 4 -2.14 1.65 -9 -3 -4 -1.21 2.38 9 3 5 35.34 3.61 -9 -3 -5 37.66 4.37 9 3 6 56.00 3.22 9 3 6 44.18 3.57 -9 -3 -6 60.66 5.13 9 3 7 44.58 3.17 -9 -3 -7 47.55 4.58 9 3 8 35.81 3.37 -9 -3 -8 37.13 4.23 9 3 9 2.23 2.38 -9 -3 -9 0.80 2.74 9 4 -3 -1.31 2.16 -9 -4 3 5.42 2.87 9 4 -2 0.27 2.82 -9 -4 2 0.14 2.01 9 4 -1 15.49 4.73 -9 -4 1 11.08 3.35 9 4 0 77.33 5.88 -9 -4 0 75.92 5.30 9 4 1 47.50 4.06 -9 -4 -1 56.26 4.90 9 4 2 25.83 4.28 -9 -4 -2 30.04 4.40 9 4 3 -0.18 2.10 -9 -4 -3 3.76 2.30 9 4 4 14.09 3.48 -9 -4 -4 10.58 2.29 9 4 5 97.70 5.27 -9 -4 -5 109.86 6.35 9 4 6 69.77 4.59 -9 -4 -6 78.55 5.24 9 4 7 14.52 2.17 9 4 7 12.48 2.39 -9 -4 -7 16.68 3.20 9 4 8 1.64 1.51 -9 -4 -8 7.00 2.84 9 4 9 9.71 2.78 9 4 10 11.67 2.59 -9 -4 -10 17.52 4.14 9 5 -2 9.18 2.51 -9 -5 2 3.07 2.32 9 5 -1 24.60 4.76 -9 -5 1 24.62 4.24 9 5 0 60.95 5.96 -9 -5 0 50.18 4.85 9 5 1 42.68 4.53 -9 -5 -1 40.04 3.87 9 5 2 -1.06 2.32 -9 -5 -2 -0.54 2.30 9 5 3 42.54 4.91 -9 -5 -3 35.56 3.67 9 5 4 85.17 5.52 -9 -5 -4 94.00 5.29 9 5 5 75.28 5.20 -9 -5 -5 81.41 4.78 9 5 6 5.33 2.62 -9 -5 -6 6.43 2.78 9 5 7 1.13 1.69 -9 -5 -7 -0.53 2.12 9 5 8 5.62 1.90 9 5 8 4.90 1.97 -9 -5 -8 7.75 3.38 9 5 9 43.92 4.12 -9 -5 -9 40.77 4.23 9 6 -1 28.93 5.02 -9 -6 1 27.20 4.52 9 6 0 8.24 3.16 -9 -6 0 10.90 3.80 9 6 1 -3.23 2.89 -9 -6 -1 0.71 2.34 9 6 2 57.22 5.01 -9 -6 -2 57.47 5.21 9 6 3 73.58 5.08 -9 -6 -3 83.66 5.32 9 6 4 73.77 5.23 -9 -6 -4 69.48 4.10 9 6 5 18.49 3.20 -9 -6 -5 24.66 3.53 9 6 6 28.39 3.83 -9 -6 -6 32.83 3.86 9 6 7 -0.94 1.83 -9 -6 -7 2.92 2.54 9 6 8 62.91 4.34 -9 -6 -8 75.03 5.15 9 6 9 30.80 3.25 -9 -6 -9 41.05 4.04 9 7 0 2.20 2.66 -9 -7 0 1.87 2.00 9 7 1 16.13 4.50 -9 -7 -1 10.61 2.97 9 7 2 37.40 5.00 -9 -7 -2 39.52 3.98 9 7 3 95.97 6.07 -9 -7 -3 91.67 5.36 9 7 4 21.50 4.53 -9 -7 -4 21.49 3.75 9 7 5 -3.88 2.35 -9 -7 -5 0.39 1.74 9 7 6 6.33 3.03 -9 -7 -6 3.19 2.46 9 7 7 65.54 4.54 -9 -7 -7 65.40 4.51 9 7 8 43.98 4.20 -9 -7 -8 45.61 3.96 9 7 9 23.39 3.17 -9 -7 -9 22.85 3.17 9 8 2 32.46 5.10 -9 -8 -2 28.87 3.83 9 8 3 32.45 4.19 -9 -8 -3 32.11 4.07 9 8 4 -1.69 2.33 -9 -8 -4 0.88 1.70 9 8 5 12.32 3.40 -9 -8 -5 12.12 3.17 9 8 6 31.83 4.81 -9 -8 -6 36.11 3.94 9 8 7 45.44 4.61 -9 -8 -7 47.35 3.71 9 8 8 34.97 4.13 10 -1 1 40.66 9.40 -10 1 -1 57.16 4.67 -10 1 -2 51.33 4.66 -10 1 -3 4.55 3.04 -10 1 -4 -3.42 3.02 10 0 0 41.55 6.67 -10 0 0 52.16 4.57 -10 0 -1 71.04 6.15 10 0 2 24.72 3.21 -10 0 -2 30.12 4.42 -10 0 -3 14.35 3.84 -10 0 -4 7.19 3.89 -10 0 -5 21.83 5.00 10 1 -1 35.44 7.42 -10 -1 1 53.29 5.17 10 1 0 46.31 7.79 -10 -1 0 59.68 5.37 10 1 1 15.49 3.37 -10 -1 -1 18.69 3.34 10 1 2 7.71 2.81 -10 -1 -2 4.64 2.37 10 1 3 4.62 2.83 -10 -1 -3 2.85 2.60 -10 -1 -4 65.32 6.46 -10 -1 -5 91.56 7.68 -10 -1 -6 63.54 6.59 -10 -1 -7 0.16 3.00 10 2 -1 55.00 5.30 -10 -2 1 46.77 4.10 10 2 0 33.68 4.57 -10 -2 0 28.48 4.04 10 2 1 -0.57 2.05 -10 -2 -1 0.28 2.04 10 2 2 9.13 2.86 -10 -2 -2 6.64 3.47 10 2 3 20.03 3.30 -10 -2 -3 22.59 4.59 10 2 4 58.91 4.20 -10 -2 -4 74.07 5.53 -10 -2 -5 51.62 5.49 -10 -2 -6 9.56 4.57 -10 -2 -7 0.79 2.72 10 3 -1 25.22 5.01 -10 -3 1 33.06 4.60 10 3 0 0.99 2.35 -10 -3 0 9.69 2.98 10 3 1 9.75 3.15 -10 -3 -1 15.27 3.81 10 3 2 19.12 4.02 -10 -3 -2 11.23 3.56 10 3 3 23.11 3.75 -10 -3 -3 28.26 3.78 10 3 4 22.17 3.48 -10 -3 -4 36.21 4.29 10 3 5 3.56 1.73 -10 -3 -5 11.22 3.89 -10 -3 -6 1.12 2.87 -10 -3 -7 0.99 2.85 -10 -3 -8 31.10 4.60 10 4 0 -3.27 2.47 -10 -4 0 3.96 3.79 10 4 1 22.47 4.00 -10 -4 -1 24.27 4.24 10 4 2 69.27 5.37 -10 -4 -2 77.05 5.36 10 4 3 31.39 5.09 -10 -4 -3 30.85 3.90 10 4 4 -1.47 2.01 -10 -4 -4 4.59 2.48 10 4 5 0.90 2.04 -10 -4 -5 -3.00 2.52 10 4 6 20.67 3.02 -10 -4 -6 25.79 3.72 -10 -4 -7 33.94 4.36 -10 -4 -8 28.85 4.07 10 5 0 12.95 4.53 -10 -5 0 11.99 3.23 10 5 1 23.87 4.52 -10 -5 -1 34.42 4.59 10 5 2 35.81 5.25 -10 -5 -2 30.83 4.48 10 5 3 -2.41 2.45 -10 -5 -3 1.70 2.24 10 5 4 26.85 4.44 -10 -5 -4 29.29 4.66 10 5 5 23.53 3.30 -10 -5 -5 31.04 4.05 10 5 6 4.26 2.02 -10 -5 -6 4.75 2.38 10 5 7 7.12 2.53 -10 -5 -7 5.98 2.98 -10 -5 -8 5.34 2.91 10 6 2 3.17 2.93 -10 -6 -2 1.49 1.94 10 6 3 6.05 3.31 -10 -6 -3 16.09 3.17 10 6 4 64.98 6.52 -10 -6 -4 53.04 4.48 10 6 5 7.15 3.58 -10 -6 -5 15.92 3.24 10 6 6 1.44 2.25 -10 -6 -6 3.18 2.73 10 6 7 0.14 2.49 -10 -6 -7 3.99 2.39 10 7 3 29.47 5.78 -10 -7 -3 22.71 3.47 10 7 4 39.47 5.50 -10 -7 -4 41.43 3.97 10 7 5 23.74 4.10 -10 -7 -5 22.93 3.76 10 7 6 5.54 3.67 -10 -7 -6 9.94 3.20 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-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 0.39358(3) 0.60266(3) 0.09338(2) 0.03693(10) Uani 1 2 d . . . O1 O 0.4009(2) 0.50042(19) -0.07001(18) 0.0394(3) Uani 1 2 d . . . N1 N 0.4625(3) 0.7596(3) 0.4286(3) 0.0613(6) Uani 1 2 d . . . N2 N 0.2037(4) 0.9963(3) -0.2334(3) 0.0634(7) Uani 1 2 d . . . C1 C 0.4033(3) 0.7211(3) 0.2241(3) 0.0422(5) Uani 1 2 d . . . C2 C 0.3338(3) 0.8852(3) 0.1775(3) 0.0437(5) Uani 1 2 d . . . C3 C 0.2808(3) 0.9349(3) 0.0368(3) 0.0424(5) Uani 1 2 d . . . C4 C 0.3072(3) 0.8114(3) -0.0275(3) 0.0408(5) Uani 1 2 d . . . C5 C 0.2182(3) 0.4844(3) 0.2122(3) 0.0388(5) Uani 1 2 d . . . C6 C 0.4685(4) 0.6659(4) 0.3482(3) 0.0523(6) Uani 1 2 d . . . C7 C 0.3891(4) 0.9154(4) 0.3855(4) 0.0659(8) Uani 1 2 d . . . C8 C 0.3253(4) 0.9847(4) 0.2598(3) 0.0571(7) Uani 1 2 d . . . C9 C 0.2685(4) 0.8474(3) -0.1623(3) 0.0503(6) Uani 1 2 d . . . C10 C 0.1796(5) 1.1131(4) -0.1703(4) 0.0665(8) Uani 1 2 d . . . C11 C 0.2153(4) 1.0894(3) -0.0368(3) 0.0572(7) Uani 1 2 d . . . C12 C 0.2348(4) 0.3845(3) 0.3499(3) 0.0527(6) Uani 1 2 d . . . C13 C 0.1055(5) 0.3015(4) 0.4347(3) 0.0688(9) Uani 1 2 d . . . C14 C -0.0381(5) 0.3220(5) 0.3841(4) 0.0751(10) Uani 1 2 d . . . C15 C -0.0545(4) 0.4218(4) 0.2487(4) 0.0660(8) Uani 1 2 d . . . C16 C 0.0746(3) 0.5018(3) 0.1619(3) 0.0508(6) Uani 1 2 d . . . H6 H 0.5191 0.55759 0.37658 0.0628 Uiso 1 2 calc R . . H7 H 0.38037 0.98106 0.44338 0.0791 Uiso 1 2 calc R . . H8 H 0.27861 1.09417 0.23235 0.0685 Uiso 1 2 calc R . . H9 H 0.28851 0.7643 -0.20479 0.0604 Uiso 1 2 calc R . . H10 H 0.13572 1.21757 -0.21954 0.0798 Uiso 1 2 calc R . . H11 H 0.19554 1.17527 0.00216 0.0687 Uiso 1 2 calc R . . H12 H 0.33057 0.3734 0.38462 0.0632 Uiso 1 2 calc R . . H13 H 0.11606 0.23185 0.52589 0.0826 Uiso 1 2 calc R . . H14 H -0.12478 0.26756 0.44238 0.0901 Uiso 1 2 calc R . . H15 H -0.15217 0.43547 0.21555 0.0792 Uiso 1 2 calc R . . H16 H 0.06502 0.56762 0.06923 0.0610 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 0.03718(15) 0.03111(13) 0.04006(15) -0.00547(9) -0.00710(10) -0.00875(9) O1 0.0346(8) 0.0413(9) 0.0448(9) -0.0011(7) -0.0118(7) -0.0175(7) N1 0.0635(16) 0.0684(16) 0.0608(14) -0.0122(13) -0.0240(12) -0.0207(13) N2 0.0869(19) 0.0446(13) 0.0534(14) -0.0038(12) -0.0268(13) -0.0040(11) C1 0.0356(12) 0.0417(12) 0.0485(13) -0.0069(10) -0.0077(10) -0.0135(10) C2 0.0403(13) 0.0377(12) 0.0532(14) -0.0066(10) -0.0062(11) -0.0166(11) C3 0.0385(12) 0.0351(11) 0.0499(13) -0.0059(9) -0.0045(10) -0.0122(10) C4 0.0416(13) 0.0318(11) 0.0435(12) -0.0055(9) -0.0058(10) -0.0074(9) C5 0.0390(12) 0.0326(11) 0.0422(12) -0.0073(9) -0.0032(10) -0.0115(9) C6 0.0508(15) 0.0543(15) 0.0537(15) -0.0087(12) -0.0153(12) -0.0153(12) C7 0.075(2) 0.0672(19) 0.072(2) -0.0154(16) -0.0204(17) -0.0354(17) C8 0.0638(18) 0.0462(14) 0.0666(17) -0.0076(13) -0.0165(14) -0.0230(13) C9 0.0631(17) 0.0393(13) 0.0474(14) -0.0104(12) -0.0138(12) -0.0087(11) C10 0.086(2) 0.0385(14) 0.0621(18) 0.0044(14) -0.0241(16) -0.0040(13) C11 0.0663(18) 0.0346(13) 0.0656(17) 0.0001(12) -0.0135(14) -0.0158(12) C12 0.0619(17) 0.0520(15) 0.0442(13) -0.0169(13) -0.0123(12) -0.0081(12) C13 0.094(3) 0.0628(19) 0.0431(15) -0.0316(18) 0.0010(16) -0.0061(14) C14 0.066(2) 0.079(2) 0.078(2) -0.0405(18) 0.0190(18) -0.0275(19) C15 0.0434(15) 0.069(2) 0.090(2) -0.0181(14) -0.0084(15) -0.0268(18) C16 0.0434(14) 0.0491(14) 0.0589(15) -0.0077(11) -0.0133(12) -0.0128(12) 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) ; 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 As1 As1 O1 34.85(5) yes 2_665 . . As1 As1 O1 44.70(7) yes 2_665 . 2_665 As1 As1 C1 142.84(7) yes 2_665 . . As1 As1 C4 109.16(8) yes 2_665 . . As1 As1 C5 103.55(8) yes 2_665 . . O1 As1 O1 79.55(9) yes . . 2_665 O1 As1 C1 171.86(8) yes . . . O1 As1 C4 88.75(10) yes . . . O1 As1 C5 86.88(10) yes . . . O1 As1 C1 98.80(10) yes 2_665 . . O1 As1 C4 126.28(8) yes 2_665 . . O1 As1 C5 118.05(9) yes 2_665 . . C1 As1 C4 85.85(12) yes . . . C1 As1 C5 100.84(11) yes . . . C4 As1 C5 113.32(10) yes . . . As1 O1 As1 100.45(10) yes . . 2_665 C6 N1 C7 117.4(3) yes . . . C9 N2 C10 117.0(3) yes . . . As1 C1 C2 111.8(2) yes . . . As1 C1 C6 129.7(2) yes . . . C2 C1 C6 118.5(3) yes . . . C1 C2 C3 114.4(3) yes . . . C1 C2 C8 119.2(3) yes . . . C3 C2 C8 126.4(2) yes . . . C2 C3 C4 115.3(2) yes . . . C2 C3 C11 126.5(3) yes . . . C4 C3 C11 118.1(3) yes . . . As1 C4 C3 112.35(19) yes . . . As1 C4 C9 128.2(2) yes . . . C3 C4 C9 119.5(2) yes . . . As1 C5 C12 119.7(2) yes . . . As1 C5 C16 119.92(17) yes . . . C12 C5 C16 120.3(2) yes . . . N1 C6 C1 123.2(3) yes . . . N1 C7 C8 124.1(4) yes . . . C2 C8 C7 117.4(3) yes . . . N2 C9 C4 122.7(3) yes . . . N2 C10 C11 124.6(3) yes . . . C3 C11 C10 118.2(3) yes . . . C5 C12 C13 118.8(3) yes . . . C12 C13 C14 120.3(3) yes . . . C13 C14 C15 120.7(3) yes . . . C14 C15 C16 119.6(4) yes . . . C5 C16 C15 120.3(3) yes . . . N1 C6 H6 118.385 no . . . C1 C6 H6 118.388 no . . . N1 C7 H7 117.945 no . . . C8 C7 H7 117.943 no . . . C2 C8 H8 121.290 no . . . C7 C8 H8 121.284 no . . . N2 C9 H9 118.665 no . . . C4 C9 H9 118.664 no . . . N2 C10 H10 117.713 no . . . C11 C10 H10 117.723 no . . . C3 C11 H11 120.919 no . . . C10 C11 H11 120.917 no . . . C5 C12 H12 120.610 no . . . C13 C12 H12 120.617 no . . . C12 C13 H13 119.864 no . . . C14 C13 H13 119.861 no . . . C13 C14 H14 119.644 no . . . C15 C14 H14 119.636 no . . . C14 C15 H15 120.188 no . . . C16 C15 H15 120.189 no . . . C5 C16 H16 119.878 no . . . C15 C16 H16 119.866 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 As1 2.9356(9) yes . 2_665 As1 O1 2.100(2) yes . . As1 O1 1.7057(16) yes . 2_665 As1 C1 1.966(3) yes . . As1 C4 1.936(2) yes . . As1 C5 1.923(2) yes . . N1 C6 1.325(5) yes . . N1 C7 1.341(4) yes . . N2 C9 1.334(3) yes . . N2 C10 1.335(5) yes . . C1 C2 1.398(3) yes . . C1 C6 1.382(4) yes . . C2 C3 1.484(4) yes . . C2 C8 1.376(5) yes . . C3 C4 1.395(4) yes . . C3 C11 1.379(3) yes . . C4 C9 1.387(4) yes . . C5 C12 1.391(3) yes . . C5 C16 1.383(4) yes . . C7 C8 1.390(5) yes . . C10 C11 1.384(5) yes . . C12 C13 1.392(5) yes . . C13 C14 1.377(6) yes . . C14 C15 1.373(5) 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 O1 C6 3.353(4) no . 2_665 O1 C9 2.927(3) no . . O1 C16 3.030(3) no . . N1 C2 2.778(4) no . . N2 C3 2.795(4) no . . C1 C7 2.699(6) no . . C1 C12 3.387(4) no . . C4 C10 2.689(4) no . . C4 C16 3.525(4) no . . C5 C14 2.756(4) no . . C6 C8 2.731(4) no . . C6 C12 3.583(5) no . . C8 C11 3.121(5) no . . C9 C11 2.727(5) no . . C12 C15 2.781(5) no . . C13 C16 2.759(4) no . . N1 C10 3.520(4) no . 2_675 N1 C12 3.537(5) no . 2_666 N2 C7 3.498(5) no . 2_675 C6 C6 3.521(4) no . 2_666 C7 N2 3.498(5) no . 2_675 C10 N1 3.520(4) no . 2_675 C10 C16 3.542(4) no . 2_575 C12 N1 3.537(5) no . 2_666 C16 C10 3.542(4) no . 2_575 As1 H6 3.1578 no . . As1 H9 3.1104 no . . As1 H12 2.9494 no . . As1 H16 2.9351 no . . O1 H6 3.1259 no . 2_665 O1 H9 2.3865 no . . O1 H12 3.3407 no . 2_665 O1 H16 2.7527 no . . N1 H8 3.2432 no . . N2 H11 3.2343 no . . C1 H8 3.2436 no . . C1 H12 3.1345 no . . C2 H6 3.2242 no . . C2 H7 3.1971 no . . C2 H11 2.7691 no . . C3 H8 2.7688 no . . C3 H9 3.2354 no . . C3 H10 3.2010 no . . C4 H11 3.2297 no . . C4 H16 3.1166 no . . C5 H13 3.2362 no . . C5 H15 3.2355 no . . C6 H7 3.1119 no . . C6 H12 3.0208 no . . C7 H6 3.1175 no . . C8 H11 2.8957 no . . C9 H10 3.1109 no . . C9 H16 3.2798 no . . C10 H9 3.1168 no . . C11 H8 2.8996 no . . C12 H6 3.2853 no . . C12 H14 3.2382 no . . C12 H16 3.2437 no . . C13 H15 3.2289 no . . C14 H12 3.2420 no . . C14 H16 3.2186 no . . C15 H13 3.2263 no . . C16 H12 3.2470 no . . C16 H14 3.2184 no . . H6 H12 2.5468 no . . H7 H8 2.3089 no . . H8 H11 2.4131 no . . H9 H12 3.3071 no . 2_665 H9 H16 3.1219 no . . H10 H11 2.2948 no . . H12 H13 2.3285 no . . H13 H14 2.3005 no . . H14 H15 2.3006 no . . H15 H16 2.3110 no . . O1 H11 3.5509 no . 1_545 O1 H15 2.7021 no . 2_565 N1 H6 2.8567 no . 2_666 N1 H9 3.5382 no . 1_556 N1 H10 3.4284 no . 2_675 N1 H12 2.6738 no . 2_666 N1 H14 2.7883 no . 2_566 N2 H7 3.1705 no . 1_554 N2 H7 3.5284 no . 2_675 N2 H13 2.7515 no . 1_564 C1 H14 3.4866 no . 2_566 C5 H8 3.3429 no . 1_545 C5 H10 3.4065 no . 2_575 C6 H6 2.8234 no . 2_666 C6 H10 3.5014 no . 2_675 C6 H12 3.4196 no . 2_666 C6 H14 3.0709 no . 2_566 C6 H15 3.4517 no . 1_655 C7 H7 3.3802 no . 2_676 C7 H13 3.5358 no . 1_565 C7 H14 2.9083 no . 2_566 C8 H14 3.3928 no . 2_566 C9 H15 3.1954 no . 2_565 C10 H13 3.0138 no . 1_564 C10 H16 3.3079 no . 2_575 C11 H16 3.3024 no . 2_575 C12 H7 3.3846 no . 1_545 C12 H8 3.0909 no . 1_545 C13 H7 3.1458 no . 1_545 C13 H8 2.9958 no . 1_545 C13 H10 3.3486 no . 1_546 C14 H8 3.2063 no . 1_545 C14 H9 3.4861 no . 2_565 C15 H6 3.4465 no . 1_455 C15 H8 3.4665 no . 1_545 C15 H9 3.0939 no . 2_565 C15 H10 3.0497 no . 2_575 C15 H16 3.1684 no . 2_565 C16 H8 3.5146 no . 1_545 C16 H10 2.7796 no . 2_575 C16 H11 3.5636 no . 1_545 C16 H11 3.4037 no . 2_575 C16 H15 3.5095 no . 2_565 C16 H16 3.1581 no . 2_565 H6 N1 2.8567 no . 2_666 H6 C6 2.8234 no . 2_666 H6 C15 3.4465 no . 1_655 H6 H6 2.2972 no . 2_666 H6 H12 3.2823 no . 2_666 H6 H14 3.4401 no . 1_655 H6 H14 3.4981 no . 2_566 H6 H15 2.8860 no . 1_655 H7 N2 3.1705 no . 1_556 H7 N2 3.5284 no . 2_675 H7 C7 3.3802 no . 2_676 H7 C12 3.3846 no . 1_565 H7 C13 3.1458 no . 1_565 H7 H7 2.7067 no . 2_676 H7 H9 3.3814 no . 1_556 H7 H12 3.2976 no . 1_565 H7 H13 2.8453 no . 1_565 H7 H14 3.2187 no . 2_566 H8 C5 3.3429 no . 1_565 H8 C12 3.0909 no . 1_565 H8 C13 2.9958 no . 1_565 H8 C14 3.2063 no . 1_565 H8 C15 3.4665 no . 1_565 H8 C16 3.5146 no . 1_565 H8 H12 3.5035 no . 1_565 H8 H13 3.3396 no . 1_565 H9 N1 3.5382 no . 1_554 H9 C14 3.4861 no . 2_565 H9 C15 3.0939 no . 2_565 H9 H7 3.3814 no . 1_554 H9 H14 3.1799 no . 2_565 H9 H15 2.4162 no . 2_565 H10 N1 3.4284 no . 2_675 H10 C5 3.4065 no . 2_575 H10 C6 3.5014 no . 2_675 H10 C13 3.3486 no . 1_564 H10 C15 3.0497 no . 2_575 H10 C16 2.7796 no . 2_575 H10 H13 2.5518 no . 1_564 H10 H15 3.1666 no . 2_575 H10 H16 2.7364 no . 2_575 H11 O1 3.5509 no . 1_565 H11 C16 3.5636 no . 1_565 H11 C16 3.4037 no . 2_575 H11 H15 3.4309 no . 2_575 H11 H16 2.7632 no . 2_575 H12 N1 2.6738 no . 2_666 H12 C6 3.4196 no . 2_666 H12 H6 3.2823 no . 2_666 H12 H7 3.2976 no . 1_545 H12 H8 3.5035 no . 1_545 H13 N2 2.7515 no . 1_546 H13 C7 3.5358 no . 1_545 H13 C10 3.0138 no . 1_546 H13 H7 2.8453 no . 1_545 H13 H8 3.3396 no . 1_545 H13 H10 2.5518 no . 1_546 H14 N1 2.7883 no . 2_566 H14 C1 3.4866 no . 2_566 H14 C6 3.0709 no . 2_566 H14 C7 2.9083 no . 2_566 H14 C8 3.3928 no . 2_566 H14 H6 3.4401 no . 1_455 H14 H6 3.4981 no . 2_566 H14 H7 3.2187 no . 2_566 H14 H9 3.1799 no . 2_565 H15 O1 2.7021 no . 2_565 H15 C6 3.4517 no . 1_455 H15 C9 3.1954 no . 2_565 H15 C16 3.5095 no . 2_565 H15 H6 2.8860 no . 1_455 H15 H9 2.4162 no . 2_565 H15 H10 3.1666 no . 2_575 H15 H11 3.4309 no . 2_575 H15 H16 2.7315 no . 2_565 H16 C10 3.3079 no . 2_575 H16 C11 3.3024 no . 2_575 H16 C15 3.1684 no . 2_565 H16 C16 3.1581 no . 2_565 H16 H10 2.7364 no . 2_575 H16 H11 2.7632 no . 2_575 H16 H15 2.7315 no . 2_565 H16 H16 2.6950 no . 2_565 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 As1 As1 O1 As1 0.0 no 2_665 . . 2_665 O1 As1 As1 O1 180.00(8) no . . 2_665 2_665 O1 As1 As1 O1 0.00(7) no . . 2_665 . O1 As1 As1 C1 -13.30(7) no . . 2_665 2_665 O1 As1 As1 C4 -122.65(7) no . . 2_665 2_665 O1 As1 As1 C5 116.36(7) no . . 2_665 2_665 As1 As1 O1 As1 0.0 no 2_665 . 2_665 2_665 O1 As1 As1 O1 -0.00(7) no 2_665 . 2_665 2_665 O1 As1 As1 O1 -180.00(7) no 2_665 . 2_665 . O1 As1 As1 C1 166.70(7) no 2_665 . 2_665 2_665 O1 As1 As1 C4 57.35(7) no 2_665 . 2_665 2_665 O1 As1 As1 C5 -63.64(7) no 2_665 . 2_665 2_665 As1 As1 C1 C2 121.76(11) no 2_665 . . . As1 As1 C1 C6 -57.3(2) no 2_665 . . . C1 As1 As1 O1 13.30(11) no . . 2_665 2_665 C1 As1 As1 O1 -166.70(11) no . . 2_665 . C1 As1 As1 C1 -180.00(11) no . . 2_665 2_665 C1 As1 As1 C4 70.65(11) no . . 2_665 2_665 C1 As1 As1 C5 -50.34(11) no . . 2_665 2_665 As1 As1 C4 C3 -150.08(11) no 2_665 . . . As1 As1 C4 C9 31.1(2) no 2_665 . . . C4 As1 As1 O1 122.65(9) no . . 2_665 2_665 C4 As1 As1 O1 -57.35(9) no . . 2_665 . C4 As1 As1 C1 -70.65(9) no . . 2_665 2_665 C4 As1 As1 C4 180.00(9) no . . 2_665 2_665 C4 As1 As1 C5 59.01(9) no . . 2_665 2_665 As1 As1 C5 C12 95.84(17) no 2_665 . . . As1 As1 C5 C16 -85.61(16) no 2_665 . . . C5 As1 As1 O1 -116.36(8) no . . 2_665 2_665 C5 As1 As1 O1 63.64(8) no . . 2_665 . C5 As1 As1 C1 50.34(8) no . . 2_665 2_665 C5 As1 As1 C4 -59.01(8) no . . 2_665 2_665 C5 As1 As1 C5 -180.00(8) no . . 2_665 2_665 O1 As1 O1 As1 -0.00(6) no . . 2_665 2_665 O1 As1 O1 As1 0.00(7) no 2_665 . . 2_665 O1 As1 C4 C3 -178.84(14) no . . . . O1 As1 C4 C9 2.36(18) no . . . . C4 As1 O1 As1 127.29(9) no . . . 2_665 O1 As1 C5 C12 126.69(17) no . . . . O1 As1 C5 C16 -54.77(17) no . . . . C5 As1 O1 As1 -119.27(9) no . . . 2_665 O1 As1 C1 C2 131.18(13) no 2_665 . . . O1 As1 C1 C6 -47.9(2) no 2_665 . . . C1 As1 O1 As1 -171.92(8) no . . 2_665 2_665 O1 As1 C4 C3 -102.80(15) no 2_665 . . . O1 As1 C4 C9 78.4(2) no 2_665 . . . C4 As1 O1 As1 -80.62(15) no . . 2_665 2_665 O1 As1 C5 C12 50.3(2) no 2_665 . . . O1 As1 C5 C16 -131.18(15) no 2_665 . . . C5 As1 O1 As1 80.74(12) no . . 2_665 2_665 C1 As1 C4 C3 -4.93(15) no . . . . C1 As1 C4 C9 176.3(2) no . . . . C4 As1 C1 C2 5.09(14) no . . . . C4 As1 C1 C6 -174.0(2) no . . . . C1 As1 C5 C12 -55.89(18) no . . . . C1 As1 C5 C16 122.65(18) no . . . . C5 As1 C1 C2 -107.88(14) no . . . . C5 As1 C1 C6 73.0(2) no . . . . C4 As1 C5 C12 -146.03(16) no . . . . C4 As1 C5 C16 32.5(2) no . . . . C5 As1 C4 C3 95.10(18) no . . . . C5 As1 C4 C9 -83.7(2) no . . . . C6 N1 C7 C8 -2.5(5) no . . . . C7 N1 C6 C1 -0.1(4) no . . . . C9 N2 C10 C11 -0.7(5) no . . . . C10 N2 C9 C4 1.2(4) no . . . . As1 C1 C2 C3 -4.2(2) no . . . . As1 C1 C2 C8 177.78(14) no . . . . As1 C1 C6 N1 -178.19(16) no . . . . C2 C1 C6 N1 2.7(4) no . . . . C6 C1 C2 C3 175.0(2) no . . . . C6 C1 C2 C8 -3.0(3) no . . . . C1 C2 C3 C4 0.3(3) no . . . . C1 C2 C3 C11 -177.2(2) no . . . . C1 C2 C8 C7 0.7(4) no . . . . C3 C2 C8 C7 -177.0(2) no . . . . C8 C2 C3 C4 178.1(2) no . . . . C8 C2 C3 C11 0.6(4) no . . . . C2 C3 C4 As1 3.9(3) no . . . . C2 C3 C4 C9 -177.23(19) no . . . . C2 C3 C11 C10 177.4(2) no . . . . C4 C3 C11 C10 -0.1(4) no . . . . C11 C3 C4 As1 -178.4(2) no . . . . C11 C3 C4 C9 0.5(3) no . . . . As1 C4 C9 N2 177.60(17) no . . . . C3 C4 C9 N2 -1.1(4) no . . . . As1 C5 C12 C13 179.28(17) no . . . . As1 C5 C16 C15 -177.66(17) no . . . . C12 C5 C16 C15 0.9(4) no . . . . C16 C5 C12 C13 0.7(4) no . . . . N1 C7 C8 C2 2.1(5) no . . . . N2 C10 C11 C3 0.2(5) no . . . . C5 C12 C13 C14 -1.8(5) no . . . . C12 C13 C14 C15 1.3(6) no . . . . C13 C14 C15 C16 0.4(6) no . . . . C14 C15 C16 C5 -1.4(5) no . . . .