#------------------------------------------------------------------------------ #$Date: 2024-11-21 01:10:52 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296021 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573225.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_1573225 loop_ _publ_author_name 'Sumida, Akifumi' 'Saeki, Akinori' 'Matsuo, Kyohei' 'Naka, Kensuke' 'Imoto, Hiroaki' _publ_section_title ; Dithienoarsinines: Stable and Planer \p-Extended Arsabenzenes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06590E _journal_year 2024 _chemical_formula_moiety 'C17 H9 As S2' _chemical_formula_sum 'C17 H9 As S2' _chemical_formula_weight 352.28 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-05-23 _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _audit_update_record ; 2024-09-20 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.422(9) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.4892(12) _cell_length_b 8.5408(7) _cell_length_c 23.219(2) _cell_measurement_reflns_used 1154 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.0140 _cell_measurement_theta_min 2.8570 _cell_volume 2652.6(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 16.00 105.00 1.00 4.00 -- 30.00 54.00 0.00 89 2 \w -49.00 111.00 1.00 4.00 -- 30.00 54.00 120.00 160 ; _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini (JP)' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0283140000 _diffrn_orient_matrix_UB_12 0.0515340000 _diffrn_orient_matrix_UB_13 -0.0196683000 _diffrn_orient_matrix_UB_21 -0.0331016000 _diffrn_orient_matrix_UB_22 0.0139534000 _diffrn_orient_matrix_UB_23 0.0207992000 _diffrn_orient_matrix_UB_31 0.0302511000 _diffrn_orient_matrix_UB_32 0.0635990000 _diffrn_orient_matrix_UB_33 0.0113946000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0661 _diffrn_reflns_av_unetI/netI 0.1079 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 5607 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 2.830 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.861 _exptl_absorpt_correction_T_max 0.966 _exptl_absorpt_correction_T_min 0.888 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.764 _exptl_crystal_description plate _exptl_crystal_F_000 1408 _exptl_crystal_size_max 0.514 _exptl_crystal_size_mid 0.392 _exptl_crystal_size_min 0.098 _refine_diff_density_max 0.729 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2691 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.993 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0847 _refine_ls_wR_factor_ref 0.1027 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1868 _reflns_number_total 2691 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06590e2.cif _cod_data_source_block 3c _cod_database_code 1573225 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C17H9S2As _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.767 _shelx_estimated_absorpt_t_min 0.321 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C13(H13), C16(H16), C14(H14), C11(H11), C10(H10), C15(H15), C8(H8), C9(H9) ; _shelx_res_file ; TITL 3c_a.res in C2/c 3c.res created by SHELXL-2018/3 at 07:24:38 on 23-May-2023 REM Old TITL 3c in C2/c REM SHELXT solution in C2/c: R1 0.176, Rweak 0.128, Alpha 0.027 REM 0.460 for 191 systematic absences, Orientation as input REM Formula found by SHELXT: C17 S2 As CELL 0.71073 13.4892 8.5408 23.2189 90 97.422 90 ZERR 8 0.0012 0.0007 0.0024 0 0.009 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H As S UNIT 136 72 8 16 L.S. 20 PLAN 5 SIZE 0.098 0.392 0.514 TEMP -173.15 BOND list 4 fmap 2 53 ACTA REM REM REM WGHT 0.019200 FVAR 0.14567 AS1 3 0.918443 0.406248 0.541680 11.00000 0.01966 0.01317 = 0.02853 0.00251 0.00577 0.00392 S1 4 0.938455 0.557706 0.665888 11.00000 0.01695 0.01400 = 0.02925 -0.00045 -0.00257 0.00292 S2 4 0.801208 0.349972 0.417228 11.00000 0.02664 0.01589 = 0.02492 0.00096 0.00824 0.00512 C12 1 0.644842 0.509549 0.441249 11.00000 0.01961 0.00698 = 0.01841 0.00312 0.00361 -0.00171 C6 1 0.764088 0.695336 0.645624 11.00000 0.01467 0.00890 = 0.02268 0.00270 0.00155 -0.00206 C2 1 0.774856 0.607642 0.593349 11.00000 0.01773 0.00634 = 0.02527 0.00292 0.00466 -0.00275 C1 1 0.868763 0.527922 0.597482 11.00000 0.01554 0.00820 = 0.02638 0.00153 0.00291 -0.00069 C3 1 0.705098 0.601979 0.543259 11.00000 0.01680 0.00697 = 0.02602 0.00000 0.00137 0.00077 AFIX 43 H3 2 0.644353 0.658264 0.543259 11.00000 -1.20000 AFIX 0 C5 1 0.807430 0.434208 0.485959 11.00000 0.02380 0.00348 = 0.02782 0.00050 0.00748 -0.00399 C13 1 0.547947 0.570274 0.432266 11.00000 0.02461 0.00901 = 0.02467 0.00123 0.00602 0.00013 AFIX 43 H13 2 0.522689 0.629431 0.461816 11.00000 -1.20000 AFIX 0 C16 1 0.620185 0.392421 0.343799 11.00000 0.03599 0.00949 = 0.02050 0.00163 0.01040 0.00075 AFIX 43 H16 2 0.644915 0.333356 0.314048 11.00000 -1.20000 AFIX 0 C14 1 0.489079 0.543265 0.379770 11.00000 0.02104 0.01516 = 0.02368 -0.00124 0.00471 -0.00115 AFIX 43 H14 2 0.423715 0.586560 0.373292 11.00000 -1.20000 AFIX 0 C4 1 0.719337 0.518939 0.493490 11.00000 0.02016 0.00815 = 0.02079 0.00717 0.00161 -0.00242 C17 1 0.679136 0.420798 0.396668 11.00000 0.02455 0.00847 = 0.02081 0.00330 0.00330 -0.00028 C7 1 0.846708 0.680683 0.688669 11.00000 0.01832 0.00597 = 0.02209 0.00450 0.00594 0.00175 C11 1 0.682823 0.787074 0.657790 11.00000 0.01636 0.00997 = 0.02152 0.00192 0.00409 0.00160 AFIX 43 H11 2 0.625344 0.797106 0.629729 11.00000 -1.20000 AFIX 0 C10 1 0.686696 0.862288 0.710407 11.00000 0.02364 0.00912 = 0.02858 0.00392 0.00242 0.00137 AFIX 43 H10 2 0.631784 0.924729 0.718359 11.00000 -1.20000 AFIX 0 C15 1 0.523715 0.453877 0.336230 11.00000 0.02180 0.01839 = 0.02119 0.00259 -0.00298 -0.00390 AFIX 43 H15 2 0.481105 0.434712 0.301068 11.00000 -1.20000 AFIX 0 C8 1 0.851128 0.757021 0.741726 11.00000 0.01566 0.01495 = 0.02771 0.00130 -0.00443 -0.00093 AFIX 43 H8 2 0.908111 0.747238 0.770157 11.00000 -1.20000 AFIX 0 C9 1 0.769998 0.848080 0.752121 11.00000 0.03004 0.01328 = 0.02209 -0.00037 0.00324 -0.00079 AFIX 43 H9 2 0.771422 0.901286 0.788149 11.00000 -1.20000 AFIX 0 HKLF 4 REM 3c_a.res in C2/c REM wR2 = 0.1027, GooF = S = 0.993, Restrained GooF = 0.993 for all data REM R1 = 0.0461 for 1868 Fo > 4sig(Fo) and 0.0830 for all 2691 data REM 181 parameters refined using 0 restraints END WGHT 0.0191 0.0000 REM Highest difference peak 0.729, deepest hole -0.592, 1-sigma level 0.150 Q1 1 0.9030 0.4791 0.4994 11.00000 0.05 0.73 Q2 1 0.9223 0.4838 0.5766 11.00000 0.05 0.69 Q3 1 0.8954 0.3326 0.4994 11.00000 0.05 0.66 Q4 1 0.9217 0.3271 0.5806 11.00000 0.05 0.60 Q5 1 0.8502 0.3894 0.5383 11.00000 0.05 0.60 ; _shelx_res_checksum 33745 _shelx_hkl_file ; 0 0 -3 1.88 1.26 0 0 -4 26.52 4.12 0 0 -5 0.41 1.70 0 0 -6 3.71 2.97 0 0 -7 2.86 1.54 0 0 -8 460.00 24.25 0 0 -9 0.71 2.49 0 0 -10 819.20 36.14 0 0 -11 5.18 3.37 0 0 -12 39.01 9.27 0 0 -13 -1.76 4.29 0 0 -14 393.12 30.44 0 0 -15 8.26 5.56 0 0 -16 366.66 31.99 0 0 -17 9.59 5.15 0 0 -18 -0.55 3.19 0 0 19 5.23 2.82 0 0 -19 8.27 6.88 0 0 20 126.61 18.91 0 0 -20 111.80 20.33 0 0 -21 -5.52 5.87 0 0 21 5.32 6.05 0 0 22 41.66 11.17 0 0 -22 50.47 15.45 0 0 23 -5.75 6.55 0 0 -23 10.85 9.35 0 0 -24 445.84 44.88 0 0 24 487.63 38.54 0 0 -25 0.41 5.18 0 0 -26 46.88 15.76 0 0 -27 3.64 6.50 0 0 -28 6.46 9.13 0 2 0 1676.70 38.00 0 2 1 166.03 11.93 0 2 -1 176.64 12.84 0 2 2 1251.75 33.57 0 2 -2 1319.34 35.70 0 2 -3 141.69 12.05 0 2 -4 11.74 2.74 0 2 -5 1837.04 45.60 0 -2 -6 114.08 12.45 0 2 -6 125.82 12.72 0 2 7 223.70 8.12 0 2 -7 229.05 17.76 0 -2 -7 216.38 17.77 0 2 8 83.09 5.20 0 2 -8 75.53 10.54 0 -2 -8 72.11 10.24 0 2 -9 882.30 37.24 0 -2 -9 853.44 36.93 0 2 9 881.90 18.14 0 -2 -10 7.35 2.79 0 2 -10 3.48 3.88 0 2 10 10.73 2.15 0 -2 -11 205.37 19.34 0 2 11 205.79 10.39 0 2 -11 209.74 19.98 0 2 12 18.24 2.60 0 2 -12 21.58 5.95 0 -2 -12 19.72 6.65 0 -2 -13 523.68 32.88 0 2 -13 496.86 32.59 0 2 13 505.69 18.77 0 -2 -14 79.23 13.01 0 2 -14 74.10 13.07 0 2 14 74.69 7.38 0 2 15 510.30 20.99 0 2 -15 473.42 34.71 0 -2 -15 531.42 36.26 0 -2 -16 9.28 5.12 0 2 -16 18.87 7.65 0 2 16 10.57 2.18 0 2 17 68.21 8.67 0 2 -17 57.18 13.69 0 -2 -17 63.41 14.32 0 -2 -18 218.85 26.34 0 2 -18 202.44 25.17 0 2 -19 68.76 14.60 0 -2 -19 87.72 18.27 0 2 -20 -5.91 4.00 0 -2 -20 -6.84 5.04 0 -2 -21 15.53 8.57 0 2 -21 6.57 4.86 0 -2 -22 8.40 9.72 0 2 -22 17.18 8.99 0 2 -23 9.62 5.69 0 -2 -23 16.15 11.14 0 -2 -24 40.42 13.27 0 2 -24 17.65 9.82 0 -2 -25 -4.58 6.54 0 2 -25 -0.63 4.39 0 2 -26 5.76 10.47 0 -2 -26 2.25 7.65 0 -2 27 5.45 7.61 0 -2 -27 0.70 6.03 0 2 -27 3.76 7.41 0 -2 -28 10.39 7.03 0 2 -28 4.67 9.08 0 4 0 799.01 37.39 0 4 -1 33.66 8.03 0 4 1 33.49 8.24 0 4 -2 361.26 25.57 0 4 2 344.06 25.28 0 4 3 369.90 26.47 0 4 -3 423.89 28.39 0 4 -4 35.04 8.96 0 4 4 30.86 8.11 0 4 -5 897.80 42.95 0 4 -6 151.65 17.84 0 4 -7 60.60 12.14 0 4 -8 271.02 24.36 0 4 -9 4.69 4.22 0 4 -10 64.25 12.13 0 -4 -10 55.97 12.61 0 -4 -11 96.12 16.40 0 4 -11 85.67 14.88 0 -4 -12 172.69 21.06 0 4 -12 179.43 21.67 0 -4 -13 359.84 31.21 0 4 -13 364.39 31.32 0 -4 -14 86.73 16.16 0 4 -14 99.17 16.66 0 -4 -15 82.55 15.70 0 4 -15 89.41 16.09 0 -4 -16 165.26 22.07 0 4 -16 175.35 23.44 0 -4 -17 15.95 6.98 0 4 -17 19.54 9.08 0 -4 -18 75.43 15.72 0 4 -18 74.00 15.33 0 -4 -19 172.29 24.52 0 4 -19 159.98 24.26 0 4 -20 18.08 8.92 0 -4 -20 4.09 5.41 0 4 -21 180.80 28.57 0 -4 -21 170.95 26.19 0 4 -22 79.85 19.61 0 -4 -22 62.74 17.88 0 -4 -23 1.56 6.21 0 4 -23 -10.30 10.80 0 -4 -24 124.34 26.62 0 4 -24 107.36 22.73 0 4 -25 10.36 6.48 0 -4 -25 19.04 9.92 0 4 -26 42.89 16.34 0 -4 -26 52.04 18.81 0 6 0 383.63 31.98 0 6 1 47.82 10.98 0 6 -1 50.94 11.72 0 6 -2 189.69 22.35 0 6 2 194.07 23.26 0 6 -3 30.42 8.35 0 6 3 31.33 10.72 0 6 -4 55.04 11.60 0 6 4 61.85 14.14 0 6 -5 1.70 3.67 0 6 -6 51.52 12.36 0 6 -7 267.01 28.78 0 6 -8 42.82 10.91 0 6 -9 83.32 16.83 0 6 -10 451.15 38.48 0 6 -11 4.61 7.43 0 6 -12 252.36 30.13 0 -6 -12 225.01 28.84 0 6 -13 5.98 7.54 0 -6 -13 3.57 3.07 0 6 -14 337.47 35.21 0 -6 -14 337.73 35.55 0 6 -15 22.29 8.14 0 -6 -15 19.91 9.31 0 6 -16 115.97 22.20 0 -6 -16 113.78 21.01 0 6 -17 99.42 20.89 0 -6 -17 76.69 16.51 0 -6 -18 57.93 15.81 0 6 -18 90.56 20.45 0 6 -19 -0.62 4.87 0 -6 -19 0.55 3.54 0 -6 -20 24.49 10.83 0 6 -20 26.10 11.47 0 6 -21 2.64 6.90 0 -6 -21 -5.44 7.28 0 6 -22 13.26 8.20 0 -6 -22 16.10 9.40 0 -6 -23 7.89 8.19 0 6 -23 4.29 7.73 0 8 0 35.09 11.58 0 8 1 38.12 10.62 0 8 -1 49.22 14.27 0 8 -2 17.11 9.73 0 8 2 7.83 5.86 0 8 3 235.44 31.02 0 8 -3 259.98 30.44 0 8 -4 52.99 14.18 0 8 -5 180.93 25.21 0 8 -6 176.15 26.15 0 8 -7 207.48 28.48 0 8 -8 3.20 3.41 0 8 -9 0.80 4.47 0 8 -10 0.66 7.19 0 8 -11 10.17 7.55 0 8 -12 12.04 10.23 0 -8 -13 2.12 5.83 0 8 -13 8.86 7.33 0 8 -14 8.06 8.19 0 -8 -14 10.90 8.42 0 -8 -15 11.34 9.49 0 8 -15 3.16 7.19 0 -8 -16 3.18 6.81 0 8 -16 -1.66 10.91 0 8 -17 78.06 18.85 0 -8 -17 95.87 21.81 0 8 -18 32.41 15.10 0 -8 -18 15.83 8.61 0 -8 -19 42.90 14.08 0 8 -19 108.10 26.19 0 10 0 16.48 8.72 0 10 1 23.20 10.86 0 10 -1 24.49 14.83 0 10 2 172.34 29.79 0 10 -2 190.45 31.05 0 10 -3 19.40 9.36 0 10 -4 55.60 17.44 0 10 -5 39.58 15.87 0 10 -6 -2.58 6.68 0 10 -7 -4.62 6.67 0 10 -8 23.21 14.02 0 10 -9 -2.34 5.73 0 10 -10 79.29 19.68 1 -1 -28 -13.69 11.34 1 1 -28 13.24 9.29 1 -1 -27 21.78 12.43 1 1 -27 21.18 9.31 1 1 -26 10.08 11.48 1 -1 -26 17.62 10.93 1 -1 -25 30.36 12.46 1 1 -25 25.18 12.77 1 -1 -24 165.80 29.02 1 1 -24 117.47 22.89 1 -1 -23 39.43 12.72 1 1 -23 24.42 11.34 1 1 -22 205.05 28.52 1 -1 -22 211.90 30.28 1 -1 -21 -2.24 6.45 1 1 -21 13.99 9.27 -1 1 20 196.40 19.00 1 -1 -20 229.00 29.21 1 1 -20 177.57 25.93 1 -1 -19 185.10 25.44 1 1 -19 166.62 22.52 -1 1 19 180.80 17.58 1 1 -18 107.15 17.94 -1 1 18 123.73 14.29 1 -1 -18 136.65 20.93 -1 1 17 267.20 20.02 1 -1 -17 286.40 29.08 1 1 -17 255.12 27.88 1 1 -16 2.77 3.19 1 -1 -16 4.15 5.79 -1 1 16 -2.43 2.61 1 -1 -15 61.24 13.15 1 1 -15 63.60 13.74 1 -1 -14 62.58 12.43 1 1 -14 59.93 12.27 1 1 -13 70.30 13.00 1 -1 -13 76.94 12.85 1 -1 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51.72 14.59 9 7 1 57.14 14.94 9 7 2 44.83 13.62 9 -7 2 61.38 16.99 9 7 3 49.01 15.43 9 -7 3 49.17 15.96 9 7 4 16.04 8.75 9 -7 4 16.65 9.42 9 -7 5 40.22 15.19 9 -7 6 170.11 28.40 9 -7 7 9.83 9.61 9 -7 8 20.82 12.68 9 -7 9 5.51 10.29 9 -7 10 14.01 11.26 9 -7 11 44.56 17.36 9 -7 12 4.97 9.44 9 -7 13 38.73 19.40 9 9 -3 20.68 12.16 9 9 -2 8.21 8.69 9 9 -1 41.68 14.51 10 0 -25 8.88 11.11 10 0 -24 78.76 23.10 10 0 -23 -0.62 5.99 10 0 -22 8.17 9.49 10 0 -21 -2.41 6.81 10 0 -20 109.58 23.75 10 0 -19 6.11 7.34 10 0 -18 197.39 29.29 10 0 -17 -3.64 7.71 10 0 -16 571.51 47.96 10 0 -15 -9.02 8.36 10 0 -14 127.86 21.51 10 0 -13 10.49 7.46 10 0 -12 36.05 10.55 10 0 -11 -16.99 7.82 10 0 -11 10.04 5.24 10 0 -10 120.89 17.98 10 0 -10 148.66 20.18 10 0 -9 -1.21 3.56 10 0 -9 -3.18 4.09 10 0 -8 203.14 24.21 10 0 -8 236.09 22.34 10 0 -7 -4.17 3.86 10 0 -7 5.08 6.58 10 0 -6 100.55 16.79 10 0 -6 117.89 14.75 10 0 -5 -2.48 3.91 10 0 -5 3.19 4.42 10 0 -4 288.82 26.78 10 0 -4 295.09 19.74 10 0 -3 0.48 1.93 10 0 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-16 147.86 24.58 10 4 -15 26.58 12.22 10 -4 -15 16.18 7.40 10 4 -14 37.35 13.03 10 -4 -14 32.04 11.62 10 4 -13 209.63 28.77 10 -4 -13 210.31 27.47 10 4 -12 0.52 4.03 10 -4 -12 4.83 5.97 10 4 -11 34.58 10.55 10 -4 -11 43.94 11.57 10 -4 -11 28.76 7.59 10 4 -10 4.87 5.24 10 -4 -10 4.78 4.24 10 -4 -10 4.33 4.00 10 -4 -9 34.93 10.06 10 -4 -9 29.46 8.97 10 4 -9 24.43 8.82 10 -4 -8 16.17 7.84 10 -4 -8 14.55 5.48 10 4 -8 15.85 7.59 10 -4 -7 25.87 8.20 10 -4 -7 33.73 9.94 10 4 -7 31.86 10.89 10 -4 -6 6.78 4.80 10 -4 -6 10.65 5.95 10 4 -6 6.43 4.48 10 -4 -5 4.03 3.92 10 -4 -5 -0.13 2.76 10 4 -5 -7.66 6.03 10 -4 -4 143.90 20.31 10 4 -4 157.05 22.69 10 -4 -4 169.89 18.53 10 -4 -3 12.71 4.45 10 -4 -3 19.72 5.55 10 4 -3 13.16 6.58 10 4 -2 127.36 18.74 10 -4 -2 122.11 18.65 10 -4 -2 127.53 15.11 10 4 -1 38.50 13.85 10 -4 -1 37.59 10.72 10 4 -1 41.78 10.83 10 -4 -1 30.91 7.28 10 -4 0 205.23 26.22 10 4 0 200.34 21.14 10 -4 0 221.67 18.75 10 4 0 229.30 27.61 10 -4 1 192.73 17.50 10 -4 1 191.16 25.28 10 4 1 189.71 20.20 10 4 1 168.19 23.32 10 4 2 6.21 8.51 10 4 2 2.88 2.20 10 -4 2 -3.92 6.58 10 4 3 199.24 25.83 10 4 3 195.80 19.62 10 -4 3 165.62 24.20 10 4 4 77.22 16.86 10 -4 4 45.95 11.73 10 -4 5 -6.06 6.58 10 4 5 12.00 9.73 10 4 6 262.65 29.31 10 -4 6 202.48 29.36 10 -4 7 7.89 6.66 10 4 7 21.69 10.19 10 4 8 239.63 27.95 10 -4 8 199.92 29.40 10 -4 9 6.37 5.34 10 4 9 13.89 8.43 10 -4 10 78.06 20.05 10 4 10 76.13 17.13 10 -4 11 100.97 22.40 10 4 11 136.66 22.31 10 -4 12 -5.36 8.29 10 4 12 11.10 8.54 10 -4 13 12.43 10.82 10 4 13 26.69 11.25 10 -4 14 0.93 5.11 10 4 14 -3.04 4.33 10 -4 15 26.42 14.90 10 4 15 4.47 4.54 10 -4 16 6.98 10.61 10 4 16 14.25 8.40 10 -4 17 38.29 14.34 10 4 17 52.22 15.01 10 -4 18 -1.47 8.43 10 4 18 20.19 11.80 10 -6 -18 51.54 15.42 10 6 -18 40.16 14.33 10 -6 -17 16.40 7.75 10 6 -17 -0.07 4.53 10 -6 -16 100.05 22.79 10 6 -16 89.25 21.90 10 -6 -15 8.17 6.90 10 6 -15 14.03 11.13 10 -6 -14 156.21 25.43 10 6 -14 137.51 27.36 10 -6 -13 26.65 11.33 10 6 -13 39.97 12.82 10 -6 -12 134.50 22.27 10 6 -12 113.72 24.32 10 -6 -11 33.58 10.91 10 6 -11 12.47 8.54 10 -6 -10 -3.13 7.14 10 6 -10 -6.30 6.88 10 -6 -9 126.66 20.45 10 6 -9 125.01 22.69 10 -6 -8 94.11 17.39 10 6 -8 95.46 19.76 10 -6 -7 -0.69 3.25 10 -6 -7 1.34 3.97 10 6 -7 0.05 4.53 10 6 -6 296.49 33.83 10 -6 -6 280.53 29.69 10 -6 -5 1.98 3.99 10 6 -5 32.30 10.85 10 -6 -5 30.23 11.35 10 -6 -4 239.27 27.73 10 6 -4 245.31 30.67 10 6 -3 16.95 8.95 10 -6 -3 12.19 8.86 10 -6 -3 21.10 9.77 10 -6 -2 179.01 23.36 10 -6 -2 199.67 25.08 10 6 -2 231.16 28.03 10 6 -1 154.11 23.87 10 -6 -1 124.66 19.17 10 -6 -1 143.95 21.70 10 -6 0 -1.35 4.20 10 6 0 8.43 7.53 10 -6 1 -2.61 6.75 10 6 1 -1.91 3.93 10 -6 2 10.26 5.21 10 6 2 24.29 11.06 10 -6 3 -5.20 7.79 10 6 3 7.06 6.04 10 -6 4 15.88 8.86 10 -6 5 81.29 19.85 10 -6 6 66.50 18.76 10 -6 7 -3.22 7.95 10 -6 8 89.54 22.33 10 -6 9 0.12 6.83 10 -6 10 41.47 16.06 10 -6 11 18.91 9.15 10 -6 12 82.60 24.07 10 6 13 1.83 6.61 10 -6 13 6.98 8.59 10 6 14 1.45 6.92 10 -6 14 2.57 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216.52 33.31 13 -3 10 20.37 13.36 13 3 10 31.20 12.84 13 -3 11 10.13 9.29 13 3 11 16.60 13.92 13 -3 12 15.17 5.87 13 3 12 32.47 13.28 13 -3 13 23.69 16.83 13 3 13 -8.99 10.98 13 -5 -15 29.80 13.24 13 5 -15 41.45 14.75 13 -5 -14 26.04 11.54 13 5 -14 68.66 20.51 13 -5 -13 -13.90 10.35 13 5 -13 -0.95 7.54 13 -5 -12 22.95 12.20 13 5 -12 57.82 18.43 13 -5 -11 57.79 13.64 13 5 -11 56.63 16.13 13 -5 -10 116.82 20.58 13 5 -10 143.08 24.86 13 5 -9 1.22 5.70 13 5 -8 73.53 16.65 13 -5 -8 -0.58 3.80 13 -5 -7 -1.99 5.69 13 5 -7 22.33 6.83 13 -5 -6 0.83 4.23 13 5 -6 17.37 5.19 13 -5 -5 -3.82 7.69 13 -5 -4 1.41 4.96 13 -5 -3 97.69 20.75 13 -5 -2 130.12 23.21 13 -5 -1 37.63 15.00 13 -5 0 179.35 29.75 13 -5 1 82.88 19.15 13 -5 2 133.89 23.80 13 5 3 15.73 10.23 13 -5 3 12.13 7.20 13 5 4 43.81 14.32 13 -5 4 39.28 13.54 13 5 5 17.72 9.98 13 -5 5 4.20 11.50 13 5 6 -4.18 7.35 13 -5 6 2.63 8.08 13 5 7 3.37 7.16 13 -5 7 6.21 9.81 13 5 8 4.18 7.80 13 -5 8 -4.14 8.43 13 5 9 44.64 16.22 13 -5 9 19.73 10.58 14 0 -19 -10.48 10.63 14 0 -18 56.10 17.37 14 0 -17 -17.20 9.47 14 0 -16 1.22 6.35 14 0 -15 1.80 5.19 14 0 -14 44.76 13.66 14 0 -13 16.25 9.04 14 0 -12 27.24 10.79 14 0 -12 13.37 10.27 14 0 -11 -0.28 5.47 14 0 -10 157.06 25.87 14 0 -9 5.29 6.99 14 0 -8 114.47 20.58 14 0 -7 -0.91 4.76 14 0 -6 264.36 32.86 14 0 -5 -6.66 5.14 14 0 -4 105.13 21.14 14 0 -3 1.37 5.97 14 0 -2 4.10 5.28 14 0 -1 7.08 12.26 14 0 0 234.51 33.42 14 0 1 7.13 14.28 14 0 2 246.23 33.41 14 0 3 -0.55 8.29 14 0 4 369.34 41.02 14 0 5 4.94 8.92 14 0 6 153.30 28.00 14 0 7 1.60 8.15 14 0 8 7.39 4.95 14 0 9 -11.76 12.42 14 0 10 6.27 9.94 14 0 11 -1.82 6.72 14 0 12 -10.01 9.15 14 2 -18 1.34 7.55 14 -2 -18 44.82 15.47 14 2 -17 6.34 9.18 14 -2 -17 0.12 7.95 14 2 -16 -18.93 11.37 14 -2 -16 0.17 5.77 14 2 -15 187.67 27.15 14 -2 -15 123.77 22.42 14 2 -14 -14.40 10.80 14 -2 -14 -1.57 5.02 14 -2 -14 -12.34 7.57 14 2 -13 117.71 21.09 14 -2 -13 109.05 21.32 14 -2 -13 168.85 24.73 14 2 -12 -1.25 5.83 14 -2 -12 11.50 7.51 14 2 -11 58.00 13.65 14 -2 -11 66.17 16.82 14 -2 -10 103.15 18.66 14 -2 -9 9.84 6.36 14 2 -8 33.06 12.92 14 -2 -8 35.56 12.55 14 2 -7 59.91 15.98 14 -2 -7 39.60 12.08 14 2 -6 16.46 13.90 14 -2 -6 14.56 11.85 14 2 -5 250.18 33.63 14 -2 -5 297.33 34.19 14 2 -4 37.14 14.35 14 -2 -4 41.78 12.03 14 2 -3 69.63 19.00 14 -2 -3 68.68 17.96 14 2 -2 105.90 21.60 14 -2 -2 73.28 19.41 14 2 -1 0.91 7.24 14 -2 -1 1.58 6.91 14 -2 0 61.05 15.80 14 2 0 80.13 20.91 14 -2 1 20.79 8.48 14 2 1 15.95 7.64 14 -2 2 -3.97 5.15 14 2 2 3.07 4.88 14 -2 3 -0.61 4.65 14 2 3 -5.60 6.75 14 -2 4 15.99 10.55 14 2 4 22.29 11.63 14 -2 5 4.54 5.19 14 2 5 -3.10 7.88 14 -2 6 93.71 21.52 14 2 6 121.12 23.69 14 -2 7 6.33 5.09 14 2 7 1.94 8.47 14 -2 8 -10.26 10.32 14 2 8 -9.06 6.82 14 2 9 237.01 35.06 14 -2 9 241.57 35.95 14 -2 10 -4.84 12.36 14 2 10 11.48 10.02 14 -2 11 121.71 25.35 14 2 11 120.15 25.72 14 4 -14 13.96 10.63 14 4 -13 18.38 9.18 14 4 -12 43.87 14.23 14 -4 -10 3.57 5.65 14 -4 -9 4.88 3.64 14 -4 -8 -12.88 10.94 14 -4 -7 -11.25 9.03 14 -4 -6 58.00 15.99 14 -4 -5 63.73 16.42 14 -4 -4 106.66 21.71 14 -4 -3 8.56 5.50 14 -4 -2 4.13 7.12 14 4 -2 13.81 10.87 14 -4 -1 89.00 21.06 14 4 -1 81.48 20.02 14 -4 0 0.39 5.89 14 4 0 12.03 12.92 14 -4 1 48.57 14.61 14 4 1 43.23 16.26 14 -4 2 141.06 26.33 14 4 2 132.77 25.43 14 -4 3 36.86 14.77 14 4 3 43.91 19.56 14 -4 4 89.96 21.61 14 4 4 102.18 23.84 14 -4 5 25.74 14.46 14 4 5 18.26 11.94 14 -4 6 49.71 17.30 14 4 6 40.06 14.60 14 -4 7 17.88 7.84 14 4 7 -1.17 7.85 14 -4 8 5.90 6.53 14 4 8 -11.82 11.17 15 -1 -13 73.00 19.10 15 -1 -12 44.26 15.26 15 -1 -11 27.38 13.50 15 1 -10 49.04 14.58 15 -1 -10 67.83 18.71 15 1 -9 -2.50 6.66 15 -1 -9 -7.71 6.30 15 1 -8 62.09 17.54 15 -1 -8 46.71 15.03 15 1 -7 13.95 10.93 15 -1 -7 12.21 11.07 15 1 -6 81.14 20.28 15 -1 -6 54.15 18.03 15 1 -5 17.65 13.21 15 -1 -5 2.35 4.47 15 1 -4 172.51 27.99 15 -1 -4 160.94 25.86 15 1 -3 7.57 9.79 15 -1 -3 2.69 7.68 15 1 -2 60.90 18.59 15 -1 -2 52.57 17.22 15 1 -1 40.53 16.80 15 -1 -1 52.92 17.01 15 1 0 94.05 21.66 15 -1 0 90.13 20.81 15 1 1 27.65 12.13 15 -1 1 50.26 16.82 15 1 2 46.20 16.86 15 -1 2 22.26 10.44 15 1 3 9.90 12.53 15 -1 3 27.05 16.04 15 1 4 63.90 19.66 15 -1 4 87.88 22.56 15 1 5 5.82 7.58 15 -1 5 -13.16 13.06 15 -1 6 105.38 23.37 15 1 6 110.62 25.29 15 -1 7 -4.22 8.69 15 1 7 5.45 9.84 15 -1 8 4.67 9.62 15 1 8 6.03 8.03 15 -1 9 103.98 26.49 15 1 9 99.14 24.73 15 -3 -11 45.49 12.35 15 -3 -10 15.23 9.63 15 -3 -9 45.81 16.44 15 -3 -8 28.42 13.64 15 -3 -7 17.68 6.60 15 -3 -6 198.36 29.92 15 3 -5 158.75 28.31 15 -3 -5 140.17 24.42 15 3 -4 7.46 5.58 15 -3 -4 -4.82 8.43 15 3 -3 14.20 9.34 15 -3 -3 13.41 11.05 15 3 -2 -4.83 9.86 15 -3 -2 21.01 12.30 15 -3 -1 40.40 14.62 15 3 -1 20.18 10.66 15 -3 0 -6.12 6.29 15 3 0 2.43 13.25 15 -3 1 137.75 28.29 15 3 1 178.73 29.79 15 -3 2 43.20 17.90 15 3 2 25.93 12.65 15 -3 3 15.02 9.24 15 3 3 11.99 7.18 15 -3 4 3.46 6.36 15 3 4 -7.15 9.29 15 -3 5 -0.40 6.66 15 3 5 -1.61 7.44 15 -3 6 12.20 7.21 15 3 6 -3.34 10.49 15 -3 7 -4.42 12.18 15 3 7 2.39 5.44 16 0 -11 4.97 6.16 16 0 -10 24.02 14.93 16 0 -9 6.67 9.30 16 0 -8 109.19 25.15 16 0 -7 17.41 13.05 16 0 -6 64.34 16.72 16 0 -5 18.34 15.46 16 0 -4 138.30 27.84 16 0 -3 9.76 10.62 16 0 -2 21.06 12.63 16 0 -1 -0.56 8.58 16 0 0 5.81 6.30 16 0 1 -0.19 7.23 16 0 2 18.51 12.74 16 0 3 -1.19 8.64 16 0 4 11.54 5.95 16 0 5 2.06 8.95 16 -2 -10 -8.39 9.04 16 -2 -9 124.62 25.22 16 2 -8 26.22 13.34 16 -2 -8 21.21 12.64 16 2 -7 69.01 19.23 16 -2 -7 67.59 19.07 16 2 -6 7.41 8.80 16 -2 -6 2.69 6.05 16 2 -5 5.78 7.37 16 -2 -5 -1.69 6.44 16 2 -4 34.20 14.17 16 -2 -4 26.83 13.45 16 2 -3 6.43 7.48 16 -2 -3 -1.08 7.68 16 2 -2 46.13 17.38 16 -2 -2 33.58 17.04 16 2 -1 117.41 26.01 16 -2 -1 117.26 25.77 16 2 0 35.11 23.45 16 -2 0 16.84 17.00 16 2 1 334.47 42.55 16 -2 1 284.99 38.91 16 2 2 9.53 12.05 16 -2 2 5.57 9.03 16 2 3 117.30 25.03 16 -2 3 99.76 24.93 0 0 0 0.00 0.00 TITL 3c in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 13.489169 8.540803 23.218920 90.0000 97.4215 90.0000 ZERR 7.00 0.001225 0.000745 0.002414 0.0000 0.0094 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H S As UNIT 119.00 63.00 14.00 7.00 SIZE 0.10 0.39 0.51 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 69480 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.162 _oxdiff_exptl_absorpt_empirical_full_min 0.854 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.91844(4) 0.40625(6) 0.54168(2) 0.02022(17) Uani 1 1 d . . . . . S1 S 0.93846(9) 0.55771(16) 0.66589(6) 0.0206(3) Uani 1 1 d . . . . . S2 S 0.80121(9) 0.34997(16) 0.41723(6) 0.0221(3) Uani 1 1 d . . . . . C12 C 0.6448(3) 0.5095(6) 0.4412(2) 0.0149(11) Uani 1 1 d . . . . . C6 C 0.7641(3) 0.6953(6) 0.6456(2) 0.0155(11) Uani 1 1 d . . . . . C2 C 0.7749(3) 0.6076(6) 0.5933(2) 0.0163(11) Uani 1 1 d . . . . . C1 C 0.8688(3) 0.5279(6) 0.5975(2) 0.0167(11) Uani 1 1 d . . . . . C3 C 0.7051(3) 0.6020(6) 0.5433(2) 0.0167(11) Uani 1 1 d . . . . . H3 H 0.644353 0.658264 0.543259 0.020 Uiso 1 1 calc R U . . . C5 C 0.8074(3) 0.4342(6) 0.4860(2) 0.0180(11) Uani 1 1 d . . . . . C13 C 0.5479(3) 0.5703(6) 0.4323(2) 0.0192(12) Uani 1 1 d . . . . . H13 H 0.522689 0.629431 0.461816 0.023 Uiso 1 1 calc R U . . . C16 C 0.6202(4) 0.3924(6) 0.3438(2) 0.0214(12) Uani 1 1 d . . . . . H16 H 0.644915 0.333356 0.314048 0.026 Uiso 1 1 calc R U . . . C14 C 0.4891(4) 0.5433(6) 0.3798(2) 0.0198(12) Uani 1 1 d . . . . . H14 H 0.423715 0.586560 0.373292 0.024 Uiso 1 1 calc R U . . . C4 C 0.7193(3) 0.5189(6) 0.4935(2) 0.0165(11) Uani 1 1 d . . . . . C17 C 0.6791(3) 0.4208(6) 0.3967(2) 0.0179(11) Uani 1 1 d . . . . . C7 C 0.8467(3) 0.6807(6) 0.6887(2) 0.0152(11) Uani 1 1 d . . . . . C11 C 0.6828(3) 0.7871(6) 0.6578(2) 0.0158(11) Uani 1 1 d . . . . . H11 H 0.625344 0.797106 0.629729 0.019 Uiso 1 1 calc R U . . . C10 C 0.6867(3) 0.8623(6) 0.7104(2) 0.0205(12) Uani 1 1 d . . . . . H10 H 0.631784 0.924729 0.718359 0.025 Uiso 1 1 calc R U . . . C15 C 0.5237(3) 0.4539(6) 0.3362(2) 0.0210(12) Uani 1 1 d . . . . . H15 H 0.481105 0.434712 0.301068 0.025 Uiso 1 1 calc R U . . . C8 C 0.8511(3) 0.7570(6) 0.7417(2) 0.0201(12) Uani 1 1 d . . . . . H8 H 0.908111 0.747238 0.770157 0.024 Uiso 1 1 calc R U . . . C9 C 0.7700(3) 0.8481(6) 0.7521(2) 0.0218(12) Uani 1 1 d . . . . . H9 H 0.771422 0.901286 0.788149 0.026 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.0197(3) 0.0132(3) 0.0285(3) 0.0025(2) 0.0058(2) 0.0039(2) S1 0.0169(7) 0.0140(8) 0.0293(8) -0.0004(6) -0.0026(5) 0.0029(5) S2 0.0266(7) 0.0159(8) 0.0249(7) 0.0010(6) 0.0082(6) 0.0051(6) C12 0.020(3) 0.007(3) 0.018(3) 0.003(2) 0.004(2) -0.002(2) C6 0.015(3) 0.009(3) 0.023(3) 0.003(2) 0.002(2) -0.0021(19) C2 0.018(3) 0.006(3) 0.025(3) 0.003(2) 0.005(2) -0.003(2) C1 0.016(3) 0.008(3) 0.026(3) 0.002(2) 0.003(2) -0.001(2) C3 0.017(3) 0.007(3) 0.026(3) 0.000(2) 0.001(2) 0.001(2) C5 0.024(3) 0.003(3) 0.028(3) 0.000(2) 0.007(2) -0.004(2) C13 0.025(3) 0.009(3) 0.025(3) 0.001(2) 0.006(2) 0.000(2) C16 0.036(3) 0.009(3) 0.021(3) 0.002(2) 0.010(2) 0.001(2) C14 0.021(3) 0.015(3) 0.024(3) -0.001(2) 0.005(2) -0.001(2) C4 0.020(3) 0.008(3) 0.021(3) 0.007(2) 0.002(2) -0.002(2) C17 0.025(3) 0.008(3) 0.021(3) 0.003(2) 0.003(2) 0.000(2) C7 0.018(3) 0.006(3) 0.022(3) 0.004(2) 0.006(2) 0.002(2) C11 0.016(3) 0.010(3) 0.022(3) 0.002(2) 0.004(2) 0.002(2) C10 0.024(3) 0.009(3) 0.029(3) 0.004(2) 0.002(2) 0.001(2) C15 0.022(3) 0.018(3) 0.021(3) 0.003(2) -0.003(2) -0.004(2) C8 0.016(3) 0.015(3) 0.028(3) 0.001(2) -0.004(2) -0.001(2) C9 0.030(3) 0.013(3) 0.022(3) 0.000(2) 0.003(2) -0.001(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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 2 2 0.1454 -1 -2 -2 0.1928 0 0 1 0.0248 0 0 -1 0.0732 -2 -2 1 0.1718 1 0 0 0.1870 -1 0 0 0.2150 1 -1 -1 0.2286 -1 1 1 0.2388 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 As1 C5 94.8(2) . . ? C7 S1 C1 92.5(2) . . ? C5 S2 C17 92.2(2) . . ? C13 C12 C4 128.9(5) . . ? C13 C12 C17 118.7(4) . . ? C17 C12 C4 112.4(4) . . ? C7 C6 C2 113.2(4) . . ? C7 C6 C11 118.4(5) . . ? C11 C6 C2 128.4(4) . . ? C1 C2 C6 111.9(4) . . ? C3 C2 C6 125.8(4) . . ? C3 C2 C1 122.3(5) . . ? S1 C1 As1 120.9(3) . . ? C2 C1 As1 128.1(4) . . ? C2 C1 S1 111.0(4) . . ? C4 C3 C2 123.9(4) . . ? S2 C5 As1 121.5(3) . . ? C4 C5 As1 126.1(4) . . ? C4 C5 S2 112.4(4) . . ? C14 C13 C12 119.2(5) . . ? C15 C16 C17 117.6(5) . . ? C13 C14 C15 121.4(5) . . ? C3 C4 C12 124.0(4) . . ? C3 C4 C5 124.7(4) . . ? C5 C4 C12 111.3(5) . . ? C12 C17 S2 111.7(4) . . ? C16 C17 S2 125.8(4) . . ? C16 C17 C12 122.4(4) . . ? C6 C7 S1 111.4(4) . . ? C8 C7 S1 126.7(4) . . ? C8 C7 C6 122.0(4) . . ? C10 C11 C6 119.9(4) . . ? C11 C10 C9 120.8(5) . . ? C16 C15 C14 120.6(5) . . ? C7 C8 C9 118.2(4) . . ? C8 C9 C10 120.8(5) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 C1 1.853(5) . ? As1 C5 1.864(5) . ? S1 C1 1.757(5) . ? S1 C7 1.756(5) . ? S2 C5 1.743(5) . ? S2 C17 1.761(5) . ? C12 C13 1.397(6) . ? C12 C4 1.474(6) . ? C12 C17 1.408(7) . ? C6 C2 1.449(7) . ? C6 C7 1.403(6) . ? C6 C11 1.405(6) . ? C2 C1 1.430(6) . ? C2 C3 1.399(6) . ? C3 C4 1.390(7) . ? C5 C4 1.421(6) . ? C13 C14 1.385(7) . ? C16 C17 1.395(7) . ? C16 C15 1.393(7) . ? C14 C15 1.395(7) . ? C7 C8 1.388(7) . ? C11 C10 1.375(7) . ? C10 C9 1.391(6) . ? C8 C9 1.389(7) . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0022 2.0035 1.9990 0.0356 0.0364 0.1805 -1.0022 -2.0035 -1.9990 -0.0356 -0.0364 -0.1805 -0.0026 0.0003 1.0023 -0.0196 0.0209 0.0114 0.0026 -0.0003 -1.0023 0.0196 -0.0209 -0.0114 -2.0106 -2.0023 1.0037 -0.0660 0.0595 -0.1767 1.0006 -0.0002 0.0041 -0.0284 -0.0330 0.0303 -1.0006 0.0002 -0.0041 0.0284 0.0330 -0.0303 0.9999 -1.0020 -0.9934 -0.0604 -0.0677 -0.0448 -0.9999 1.0020 0.9934 0.0604 0.0677 0.0448