#------------------------------------------------------------------------------ #$Date: 2025-03-26 02:41:03 +0200 (Wed, 26 Mar 2025) $ #$Revision: 298589 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250180.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_7250180 loop_ _publ_author_name 'Chen, Fener' 'Xiao, Xiao' 'Tian, Hong-Yu' 'Sun, Jia-Chen' 'Bai, Jun' 'Wang, Min' 'Chen, Biao' 'Jin, Yu-Xia' 'Jiang, Hai-Bo' 'Cheng, Dang' _publ_section_title ; Deuterated Methylselenylating Reagents Design for Diverse Se-Methyl-d3 Scaffolds Construction ; _journal_name_full 'Green Chemistry' _journal_paper_doi 10.1039/D5GC00193E _journal_year 2025 _chemical_absolute_configuration ad _chemical_formula_moiety 'C22 H24 O2 S Se' _chemical_formula_sum 'C22 H24 O2 S Se' _chemical_formula_weight 431.43 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc2l27fc _audit_creation_date 2024-09-14 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-09-20 deposited with the CCDC. 2025-03-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.9476(7) _cell_length_b 18.2684(19) _cell_length_c 18.310(2) _cell_measurement_reflns_used 4649 _cell_measurement_temperature 170.00 _cell_measurement_theta_max 54.265 _cell_measurement_theta_min 2.973 _cell_volume 1989.4(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III M28' _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'ZJU Bruker D8 VENTURE Metaljet PHOTON III' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.1218 _diffrn_reflns_av_unetI/netI 0.1212 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18438 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 52.953 _diffrn_reflns_theta_max 52.953 _diffrn_reflns_theta_min 2.973 _diffrn_source 'liquid Metal X-ray source' _diffrn_source_current 3.57 _diffrn_source_power 0.24954300000000001 _diffrn_source_type 'Bruker Excillum Metaljet D2+' _diffrn_source_voltage 69.9 _exptl_absorpt_coefficient_mu 2.398 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.5519 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1526 before and 0.0981 after correction. The Ratio of minimum to maximum transmission is 0.7353. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.440 _exptl_crystal_description rod-like _exptl_crystal_F_000 888 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.656 _refine_diff_density_min -0.569 _refine_diff_density_rms 0.100 _refine_ls_abs_structure_details ; Flack x determined using 697 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.12(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 3402 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.1427 _refine_ls_R_factor_gt 0.1046 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+11.3684P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1637 _refine_ls_wR_factor_ref 0.1759 _reflns_Friedel_coverage 0.691 _reflns_Friedel_fraction_full 0.954 _reflns_Friedel_fraction_max 0.954 _reflns_number_gt 2393 _reflns_number_total 3402 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 240913_sjc_288_a.res in P2(1)2(1)2(1) 240913_sjc_288.res created by SHELXL-2019/2 at 21:56:44 on 14-Sep-2024 REM Old TITL 240913_SJC_288 in P222 #16 REM SHELXT solution in P2(1)2(1)2(1): R1 0.181, Rweak 0.125, Alpha 0.024 REM 3.189 for 26 systematic absences, Orientation as input REM Flack x = 0.239 ( 0.023 ) from 771 Parsons' quotients REM Formula found by SHELXT: C21 N O2 S Se CELL 1.34139 5.9476 18.2684 18.3099 90 90 90 ZERR 4 0.0007 0.0019 0.0021 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O S Se DISP C 0.0137 0.0067 57.1 DISP H -0 0 0.6481 DISP O 0.0389 0.0241 193.4 DISP S 0.2925 0.4295 3294.4 DISP Se -1.0833 0.8881 6972.5 UNIT 88 96 8 4 4 L.S. 4 0 0 PLAN 4 SIZE 0.03 0.03 0.07 TEMP -103.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta HTAB OMIT -6 2 11 OMIT -3 19 1 OMIT 0 7 1 OMIT 0 21 1 OMIT 1 18 11 OMIT 1 21 0 OMIT 1 21 1 OMIT 1 21 2 OMIT 1 21 3 OMIT 1 21 4 OMIT 3 19 1 OMIT 7 1 3 REM REM REM WGHT 0.000000 11.368401 FVAR 0.59749 SE1 5 0.332793 0.343745 0.504900 11.00000 0.06066 0.05201 = 0.05187 -0.00410 -0.01099 0.00433 S1 4 0.238495 0.529169 0.539163 11.00000 0.02221 0.04613 = 0.03880 -0.00018 -0.00047 0.00162 O1 3 0.008779 0.513451 0.560199 11.00000 0.02320 0.04679 = 0.05425 -0.00753 0.00006 -0.00003 O2 3 0.305981 0.522423 0.464237 11.00000 0.03414 0.06848 = 0.03573 -0.00710 0.00538 -0.00230 C1 1 0.036485 0.779196 0.660443 11.00000 0.03895 0.06714 = 0.04880 -0.00306 0.00049 0.00769 AFIX 43 H1 2 -0.101861 0.758781 0.676494 11.00000 -1.20000 AFIX 0 C2 1 0.079663 0.849860 0.673870 11.00000 0.05842 0.05429 = 0.05561 -0.01417 -0.00764 0.01150 AFIX 43 H2 2 -0.027231 0.878784 0.699435 11.00000 -1.20000 AFIX 0 C3 1 0.287869 0.882199 0.649655 11.00000 0.07817 0.03456 = 0.07200 0.00274 -0.02757 -0.00783 AFIX 43 H3 2 0.315818 0.932628 0.658488 11.00000 -1.20000 AFIX 0 C4 1 0.444174 0.841309 0.614391 11.00000 0.03936 0.04942 = 0.05887 0.01298 -0.00200 -0.00441 AFIX 43 H4 2 0.582697 0.862868 0.600085 11.00000 -1.20000 AFIX 0 C5 1 0.402491 0.767571 0.598979 11.00000 0.03145 0.04649 = 0.04273 0.00602 -0.00858 -0.00262 C6 1 0.192357 0.734049 0.622816 11.00000 0.02968 0.05314 = 0.03442 0.00444 -0.00519 0.00799 C7 1 0.153184 0.660201 0.604729 11.00000 0.01792 0.03996 = 0.04708 0.01201 0.00150 -0.00195 AFIX 43 H7 2 0.019046 0.637273 0.621165 11.00000 -1.20000 AFIX 0 C8 1 0.300138 0.621418 0.564943 11.00000 0.03475 0.03676 = 0.03975 0.00598 -0.00812 0.00181 C9 1 0.509792 0.652085 0.540261 11.00000 0.02263 0.05111 = 0.04027 0.00489 0.00173 -0.00119 AFIX 43 H9 2 0.613646 0.624089 0.512446 11.00000 -1.20000 AFIX 0 C10 1 0.553087 0.723626 0.558701 11.00000 0.01964 0.06569 = 0.04137 -0.00012 -0.00185 -0.00235 AFIX 43 H10 2 0.691620 0.744583 0.543541 11.00000 -1.20000 AFIX 0 C11 1 0.430246 0.473627 0.596544 11.00000 0.02615 0.04666 = 0.03791 -0.00271 -0.00610 0.00258 AFIX 13 H11 2 0.585508 0.476812 0.575827 11.00000 -1.20000 AFIX 0 C12 1 0.362626 0.394443 0.600515 11.00000 0.03597 0.04774 = 0.05277 -0.00525 -0.00408 0.00551 AFIX 13 H12 2 0.208457 0.394258 0.622308 11.00000 -1.20000 AFIX 0 C13 1 0.601809 0.374770 0.450644 11.00000 0.08107 0.10396 = 0.05566 0.03438 0.03315 0.03774 AFIX 137 H13A 2 0.587024 0.360275 0.399336 11.00000 -1.50000 H13B 2 0.735121 0.351412 0.471771 11.00000 -1.50000 H13C 2 0.617329 0.428083 0.453790 11.00000 -1.50000 AFIX 0 C14 1 0.512157 0.349905 0.654568 11.00000 0.04203 0.05133 = 0.04932 0.00354 -0.00578 0.00126 AFIX 13 H14 2 0.514371 0.377901 0.701494 11.00000 -1.20000 AFIX 0 C15 1 0.757228 0.342334 0.630007 11.00000 0.02196 0.09752 = 0.07497 0.03099 -0.00901 0.00781 AFIX 137 H15A 2 0.767218 0.305764 0.590983 11.00000 -1.50000 H15B 2 0.849802 0.326788 0.671479 11.00000 -1.50000 H15C 2 0.811471 0.389604 0.611845 11.00000 -1.50000 AFIX 0 C16 1 0.414127 0.274822 0.671948 11.00000 0.03854 0.06333 = 0.07616 0.02427 0.00263 0.00715 AFIX 137 H16A 2 0.255676 0.280072 0.685665 11.00000 -1.50000 H16B 2 0.497663 0.252831 0.712531 11.00000 -1.50000 H16C 2 0.426004 0.243283 0.628825 11.00000 -1.50000 AFIX 0 C17 1 0.429627 0.510093 0.674612 11.00000 0.02303 0.03818 = 0.05506 0.01288 0.00136 0.01277 C18 1 0.249136 0.503886 0.720297 11.00000 0.03873 0.06090 = 0.02519 0.00052 -0.00230 0.00285 AFIX 43 H18 2 0.118361 0.478705 0.704289 11.00000 -1.20000 AFIX 0 C19 1 0.254871 0.534488 0.791029 11.00000 0.03760 0.05843 = 0.05340 0.01388 0.01519 0.01562 AFIX 43 H19 2 0.130727 0.529158 0.823240 11.00000 -1.20000 AFIX 0 C20 1 0.444596 0.572326 0.812442 11.00000 0.05133 0.05569 = 0.04490 -0.00816 -0.00399 0.01419 AFIX 43 H20 2 0.452205 0.594446 0.859333 11.00000 -1.20000 AFIX 0 C21 1 0.625068 0.577525 0.764008 11.00000 0.03836 0.05581 = 0.07243 0.00945 -0.00772 0.00367 AFIX 43 H21 2 0.758096 0.603023 0.777333 11.00000 -1.20000 AFIX 0 C22 1 0.607172 0.546611 0.700025 11.00000 0.07343 0.02607 = 0.03680 0.00902 -0.03066 -0.01118 AFIX 43 H22 2 0.733242 0.550523 0.668406 11.00000 -1.20000 AFIX 0 HKLF 4 REM 240913_sjc_288_a.res in P2(1)2(1)2(1) REM wR2 = 0.1759, GooF = S = 1.104, Restrained GooF = 1.104 for all data REM R1 = 0.1046 for 2393 Fo > 4sig(Fo) and 0.1427 for all 3402 data REM 238 parameters refined using 0 restraints END WGHT 0.0000 11.3675 REM Instructions for potential hydrogen bonds EQIV $1 x+1, y, z HTAB C11 O1_$1 HTAB C13 O2 REM Highest difference peak 0.656, deepest hole -0.569, 1-sigma level 0.100 Q1 1 0.3182 0.4010 0.5047 11.00000 0.05 0.66 Q2 1 0.4565 0.5574 0.7176 11.00000 0.05 0.62 Q3 1 0.3293 0.2813 0.5053 11.00000 0.05 0.49 Q4 1 0.2358 0.5804 0.5429 11.00000 0.05 0.43 REM The information below was added by Olex2. REM REM R1 = 0.1046 for 2393 Fo > 4sig(Fo) and 0.1427 for all 18577 data REM 238 parameters refined using n/a restraints REM Highest difference peak 0.66, deepest hole -0.57 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1427 REM R1_gt = 0.1046 REM wR_ref = 0.1759 REM GOOF = 1.104 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 18577 REM Reflections_gt = 2393 REM Parameters = 238 REM Hole = -0.57 REM Peak = 0.66 REM Flack = 0.12(3) ; _cod_data_source_file d5gc00193e2.cif _cod_data_source_block 240913_sjc_288 _cod_database_code 7250180 _shelx_shelxl_version_number 2019/2 _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 0.932 _shelx_estimated_absorpt_t_min 0.850 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C11(H11), C12(H12), C14(H14) 2.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22) 2.c Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C) ; _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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_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 Se1 Se 0.3328(3) 0.34375(9) 0.50490(9) 0.0548(5) Uani 1 1 d . . . . . S1 S 0.2385(5) 0.5292(2) 0.53916(18) 0.0357(8) Uani 1 1 d . . . . . O1 O 0.0088(13) 0.5135(5) 0.5602(5) 0.041(2) Uani 1 1 d . . . . . O2 O 0.3060(13) 0.5224(5) 0.4642(4) 0.046(2) Uani 1 1 d . . . . . C1 C 0.036(2) 0.7792(9) 0.6604(8) 0.052(4) Uani 1 1 d . . . . . H1 H -0.101861 0.758781 0.676494 0.062 Uiso 1 1 calc R U . . . C2 C 0.080(2) 0.8499(9) 0.6739(8) 0.056(4) Uani 1 1 d . . . . . H2 H -0.027231 0.878784 0.699435 0.067 Uiso 1 1 calc R U . . . C3 C 0.288(3) 0.8822(8) 0.6497(9) 0.062(5) Uani 1 1 d . . . . . H3 H 0.315818 0.932628 0.658488 0.074 Uiso 1 1 calc R U . . . C4 C 0.444(2) 0.8413(9) 0.6144(7) 0.049(4) Uani 1 1 d . . . . . H4 H 0.582697 0.862868 0.600085 0.059 Uiso 1 1 calc R U . . . C5 C 0.402(2) 0.7676(8) 0.5990(7) 0.040(3) Uani 1 1 d . . . . . C6 C 0.192(2) 0.7340(8) 0.6228(6) 0.039(3) Uani 1 1 d . . . . . C7 C 0.1532(19) 0.6602(8) 0.6047(6) 0.035(3) Uani 1 1 d . . . . . H7 H 0.019046 0.637273 0.621165 0.042 Uiso 1 1 calc R U . . . C8 C 0.300(2) 0.6214(7) 0.5649(7) 0.037(3) Uani 1 1 d . . . . . C9 C 0.5098(18) 0.6521(8) 0.5403(6) 0.038(3) Uani 1 1 d . . . . . H9 H 0.613646 0.624089 0.512446 0.046 Uiso 1 1 calc R U . . . C10 C 0.553(2) 0.7236(9) 0.5587(7) 0.042(4) Uani 1 1 d . . . . . H10 H 0.691620 0.744583 0.543541 0.051 Uiso 1 1 calc R U . . . C11 C 0.430(2) 0.4736(8) 0.5965(7) 0.037(3) Uani 1 1 d . . . . . H11 H 0.585508 0.476812 0.575827 0.044 Uiso 1 1 calc R U . . . C12 C 0.363(2) 0.3944(7) 0.6005(7) 0.045(4) Uani 1 1 d . . . . . H12 H 0.208457 0.394258 0.622308 0.055 Uiso 1 1 calc R U . . . C13 C 0.602(3) 0.3748(10) 0.4506(9) 0.080(6) Uani 1 1 d . . . . . H13A H 0.587024 0.360275 0.399336 0.120 Uiso 1 1 calc R U . . . H13B H 0.735121 0.351412 0.471771 0.120 Uiso 1 1 calc R U . . . H13C H 0.617329 0.428083 0.453790 0.120 Uiso 1 1 calc R U . . . C14 C 0.512(2) 0.3499(9) 0.6546(7) 0.048(4) Uani 1 1 d . . . . . H14 H 0.514371 0.377901 0.701494 0.057 Uiso 1 1 calc R U . . . C15 C 0.757(2) 0.3423(10) 0.6300(8) 0.065(5) Uani 1 1 d . . . . . H15A H 0.767218 0.305764 0.590983 0.097 Uiso 1 1 calc R U . . . H15B H 0.849802 0.326788 0.671479 0.097 Uiso 1 1 calc R U . . . H15C H 0.811471 0.389604 0.611845 0.097 Uiso 1 1 calc R U . . . C16 C 0.414(2) 0.2748(8) 0.6719(9) 0.059(4) Uani 1 1 d . . . . . H16A H 0.255676 0.280072 0.685665 0.089 Uiso 1 1 calc R U . . . H16B H 0.497663 0.252831 0.712531 0.089 Uiso 1 1 calc R U . . . H16C H 0.426004 0.243283 0.628825 0.089 Uiso 1 1 calc R U . . . C17 C 0.4296(19) 0.5101(7) 0.6746(7) 0.039(3) Uani 1 1 d . . . . . C18 C 0.249(2) 0.5039(8) 0.7203(6) 0.042(3) Uani 1 1 d . . . . . H18 H 0.118361 0.478705 0.704289 0.050 Uiso 1 1 calc R U . . . C19 C 0.255(2) 0.5345(8) 0.7910(8) 0.050(4) Uani 1 1 d . . . . . H19 H 0.130727 0.529158 0.823240 0.060 Uiso 1 1 calc R U . . . C20 C 0.445(2) 0.5723(8) 0.8124(8) 0.051(4) Uani 1 1 d . . . . . H20 H 0.452205 0.594446 0.859333 0.061 Uiso 1 1 calc R U . . . C21 C 0.625(2) 0.5775(8) 0.7640(9) 0.056(4) Uani 1 1 d . . . . . H21 H 0.758096 0.603023 0.777333 0.067 Uiso 1 1 calc R U . . . C22 C 0.607(3) 0.5466(7) 0.7000(7) 0.045(4) Uani 1 1 d . . . . . H22 H 0.733242 0.550523 0.668406 0.055 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 Se1 0.0607(9) 0.0520(9) 0.0519(9) -0.0041(10) -0.0110(9) 0.0043(8) S1 0.0222(14) 0.046(2) 0.0388(17) -0.0002(16) -0.0005(13) 0.0016(15) O1 0.023(4) 0.047(6) 0.054(6) -0.008(5) 0.000(4) 0.000(4) O2 0.034(5) 0.068(7) 0.036(5) -0.007(5) 0.005(4) -0.002(5) C1 0.039(8) 0.067(12) 0.049(9) -0.003(8) 0.000(7) 0.008(8) C2 0.058(9) 0.054(11) 0.056(9) -0.014(9) -0.008(7) 0.011(9) C3 0.078(13) 0.035(9) 0.072(11) 0.003(8) -0.028(10) -0.008(9) C4 0.039(8) 0.049(10) 0.059(9) 0.013(9) -0.002(7) -0.004(9) C5 0.031(7) 0.046(10) 0.043(8) 0.006(7) -0.009(6) -0.003(7) C6 0.030(7) 0.053(10) 0.034(7) 0.004(6) -0.005(6) 0.008(7) C7 0.018(6) 0.040(8) 0.047(7) 0.012(7) 0.001(6) -0.002(7) C8 0.035(8) 0.037(8) 0.040(7) 0.006(6) -0.008(6) 0.002(6) C9 0.023(6) 0.051(10) 0.040(7) 0.005(7) 0.002(5) -0.001(7) C10 0.020(6) 0.066(11) 0.041(8) 0.000(8) -0.002(6) -0.002(7) C11 0.026(6) 0.047(9) 0.038(7) -0.003(7) -0.006(5) 0.003(6) C12 0.036(8) 0.048(10) 0.053(8) -0.005(7) -0.004(7) 0.006(7) C13 0.081(12) 0.104(15) 0.056(10) 0.034(10) 0.033(9) 0.038(11) C14 0.042(7) 0.051(10) 0.049(8) 0.004(8) -0.006(6) 0.001(8) C15 0.022(6) 0.098(13) 0.075(10) 0.031(11) -0.009(7) 0.008(9) C16 0.039(8) 0.063(11) 0.076(11) 0.024(9) 0.003(7) 0.007(8) C17 0.023(6) 0.038(9) 0.055(9) 0.013(7) 0.001(6) 0.013(6) C18 0.039(7) 0.061(10) 0.025(6) 0.001(7) -0.002(6) 0.003(7) C19 0.038(7) 0.058(10) 0.053(9) 0.014(8) 0.015(7) 0.016(8) C20 0.051(9) 0.056(10) 0.045(9) -0.008(8) -0.004(7) 0.014(8) C21 0.038(9) 0.056(10) 0.072(11) 0.009(9) -0.008(8) 0.004(8) C22 0.073(10) 0.026(8) 0.037(8) 0.009(7) -0.031(7) -0.011(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 1 0 0 1.6 8.4 1 0 0 19.2 9.3 1 0 0 3.8 18.7 1 0 0 13.8 8 1 0 0 19.5 10.8 -1 0 0 10.6 9.9 -1 0 0 9.8 9.4 -1 0 0 0.5 6.5 -1 0 0 50.39 18.2 -1 0 0 -2.1 7.5 -2 0 0 953.9 109.09 2 0 0 802.62 113.29 2 0 0 1001.4 108.29 2 0 0 961.1 109.29 2 0 0 929.91 108.19 -2 0 0 922.41 113.49 -3 0 0 39.3 18.5 3 0 0 23.9 18.2 3 0 0 24.7 18.3 -3 0 0 42.6 32.7 3 0 0 17.7 14.8 4 0 0 193.28 33.5 -4 0 0 334.07 57.09 4 0 0 225.88 36.4 -4 0 0 237.08 36.1 4 0 0 227.78 34 5 0 0 -8.9 20.7 -5 0 0 61.39 31.7 -5 0 0 -31.8 63.99 5 0 0 22.1 19.1 5 0 0 15.9 23.1 -6 0 0 -27.1 28.4 -6 0 0 65.49 112.29 6 0 0 23.5 27.8 7 0 0 -6.1 24.4 7 0 0 80.79 56.19 -7 0 0 -12.2 27.7 0 1 0 17.6 3.1 0 1 0 23.6 3.9 1 1 0 9486.65 1157.58 1 1 0 9983.3 1145.89 -1 1 0 9503.15 1165.98 -1 -1 0 9618.44 1173.38 -1 -1 0 9149.78 1144.99 -1 1 0 9847.01 1148.49 1 -1 0 9999 1157.28 -2 1 0 3152.98 346.07 -2 -1 0 2794.92 346.67 2 1 0 3144.69 348.97 3 -1 0 851.41 99.19 3 -1 0 840.72 100.79 3 1 0 789.82 99.29 3 1 0 918.71 99.29 -3 -1 0 835.82 99.99 3 -1 0 835.42 100.39 3 -1 0 801.12 98.09 -3 1 0 793.72 107.19 -3 1 0 870.71 99.79 -3 -1 0 777.12 106.69 3 1 0 880.01 100.49 4 -1 0 383.46 53.69 4 -1 0 360.96 50.39 -4 1 0 479.55 67.79 4 -1 0 340.17 50.59 -4 -1 0 381.26 53.99 -4 -1 0 419.56 65.39 -4 1 0 361.46 53.19 4 1 0 349.67 51.59 4 1 0 361.16 49.6 4 1 0 350.46 50.19 -5 -1 0 152.98 35.2 5 -1 0 82.29 27.3 5 1 0 85.39 27.2 -5 -1 0 130.19 64.09 -5 1 0 121.79 35.1 -5 1 0 188.58 71.19 5 -1 0 88.09 26.9 5 -1 0 31.5 25.6 5 1 0 114.99 24.8 -6 -1 0 -2.6 30.8 -6 -1 0 35.2 110.39 6 -1 0 110.69 40.4 -6 1 0 13.1 31.5 -6 1 0 142.69 123.09 6 -1 0 -23.6 24.4 6 1 0 11.1 25.9 -7 -1 0 17.6 25.8 7 -1 0 209.18 62.59 7 -1 0 -1.4 22.2 7 1 0 40.6 50.29 0 -2 0 1111.89 118.39 0 2 0 945.21 118.19 0 -2 0 1166.28 118.59 0 2 0 1185.98 118.89 0 2 0 979.4 118.49 0 -2 0 950.1 118.59 0 2 0 929.71 118.09 1 -2 0 1292.67 164.78 -1 -2 0 1412.56 164.28 1 2 0 1545.35 162.68 -1 -2 0 1312.07 162.28 1 -2 0 1582.44 162.48 -1 2 0 1416.36 162.48 -1 -2 0 1523.25 162.78 1 2 0 1468.55 162.88 1 2 0 1309.37 164.28 1 -2 0 1277.67 162.78 1 -2 0 1483.35 162.88 -1 -2 0 1464.95 162.88 -1 2 0 1398.86 162.68 -1 -2 0 1372.36 162.18 1 2 0 1397.76 162.58 2 -2 0 907.91 117.99 -2 -2 0 998.5 121.69 2 -2 0 1019.8 116.29 2 2 0 1132.19 116.19 -2 2 0 943.31 116.89 2 2 0 1062.29 116.99 2 -2 0 976.3 117.49 2 2 0 904.61 120.39 2 2 0 1086.99 116.79 -2 2 0 881.01 121.79 -2 -2 0 1067.99 116.99 3 -2 0 1785.72 205.48 -3 2 0 1726.13 205.78 3 -2 0 1688.23 206.18 3 2 0 1889.91 206.08 3 2 0 1959.1 205.48 -3 2 0 1566.24 210.48 -3 -2 0 1885.11 206.08 3 -2 0 1854.31 206.48 -3 -2 0 1695.43 209.88 3 2 0 1735.53 205.08 4 -2 0 658.43 86.19 4 -2 0 714.83 85.59 -4 -2 0 713.53 98.49 4 2 0 668.73 84.09 4 2 0 730.93 85.59 4 2 0 724.73 86.09 -4 2 0 704.93 87.39 4 -2 0 687.93 88.39 -4 2 0 736.33 107.39 -4 -2 0 710.53 87.99 5 -2 0 26.6 25 -5 2 0 42.1 25.2 -5 -2 0 20.9 25.5 5 -2 0 51.99 23.9 -5 -2 0 95.59 64.39 5 2 0 39.5 25.4 5 -2 0 16 25.3 -5 2 0 90.99 70.59 -6 2 0 522.85 143.39 6 -2 0 141.49 35.7 -6 -2 0 403.06 110.99 -6 -2 0 172.08 39.5 6 -2 0 196.58 47.2 -6 2 0 209.68 40.4 6 2 0 152.18 36.2 6 -2 0 207.08 36.1 7 -2 0 12.2 23 7 2 0 98.29 47.4 -7 -2 0 42.8 29.3 7 -2 0 198.78 76.49 0 -3 0 48.7 13.6 0 3 0 41.7 11.8 0 -3 0 57.89 12.8 0 3 0 59.29 13.5 0 -3 0 54.19 10.5 -1 -3 0 772.02 101.79 1 -3 0 817.92 100.29 -1 -3 0 817.92 97.99 1 3 0 942.31 99.29 -1 -3 0 908.31 99.19 1 -3 0 915.61 98.39 1 3 0 853.01 99.19 1 3 0 738.93 102.29 1 -3 0 877.31 99.19 1 3 0 878.21 98.49 -1 3 0 785.12 98.59 -1 3 0 848.62 101.79 -1 3 0 896.01 98.59 1 -3 0 767.32 99.09 -1 -3 0 921.71 101.39 1 -3 0 773.02 103.49 -1 3 0 937.01 98.89 -1 -3 0 846.82 98.79 -2 -3 0 51.39 20 2 -3 0 49.4 20 -2 3 0 62.79 31.2 -2 3 0 45.7 18 2 3 0 71.69 19.4 -2 -3 0 42.3 24.3 2 3 0 72.99 13.5 -2 -3 0 30.2 17.9 2 3 0 8.3 25.7 2 3 0 56.19 15.2 -2 -3 0 53.59 28.1 2 -3 0 43.1 17.8 2 -3 0 40.9 13.1 3 3 0 165.28 24.5 -3 -3 0 127.19 26 3 3 0 103.19 22.4 3 -3 0 92.99 26 -3 -3 0 138.79 37 -3 3 0 138.99 25.6 3 3 0 150.88 21.9 -3 3 0 163.38 42.4 3 -3 0 126.89 25.6 -4 -3 0 4.5 37.6 4 3 0 45.2 19.4 4 3 0 36.3 16.2 -4 -3 0 7.4 22.3 4 3 0 11.5 13.9 4 -3 0 22.1 24 4 -3 0 3.7 16.8 -4 3 0 29.8 21.7 -4 3 0 38.9 46.6 4 -3 0 15.1 20.5 5 -3 0 2429.66 300.57 5 3 0 2767.62 298.97 5 -3 0 2435.96 299.37 -5 -3 0 2741.93 312.57 -5 -3 0 2594.64 299.87 -5 3 0 2564.94 299.37 -6 3 0 393.36 142.29 -6 3 0 164.48 38 6 3 0 99.19 34.5 6 -3 0 90.89 33.1 -6 -3 0 132.99 37.5 6 -3 0 127.09 33.2 -6 -3 0 248.58 104.29 7 -3 0 42.8 26.4 -7 -3 0 125.09 30.2 7 3 0 248.18 49.9 0 -4 0 100.79 16.8 0 4 0 130.79 17.2 0 -4 0 98.39 18.7 0 -4 0 97.89 16.8 0 4 0 86.39 20.1 0 -4 0 95.59 20.7 1 4 0 1485.65 174.98 1 -4 0 1426.76 177.98 1 -4 0 1588.44 174.38 1 -4 0 1535.85 175.08 1 4 0 1630.94 174.68 -1 -4 0 1339.47 177.08 1 -4 0 1468.45 175.88 -1 -4 0 1674.53 175.08 -1 -4 0 1510.95 174.88 -1 4 0 1552.04 174.58 1 -4 0 1489.95 174.88 -1 4 0 1565.84 176.68 1 -4 0 1390.06 175.08 1 4 0 1590.94 174.08 -1 -4 0 1549.24 176.88 -2 4 0 74.69 19.6 -2 -4 0 68.09 21.5 2 4 0 65.79 15.7 2 4 0 101.79 21.1 2 -4 0 40.5 18.7 -2 4 0 63.19 30.4 2 -4 0 36.6 14.2 -2 -4 0 61.69 17.7 2 -4 0 59.99 22.4 2 4 0 45 14.1 -2 -4 0 81.59 26 -2 -4 0 55.09 24.4 3 4 0 1768.62 204.08 -3 -4 0 1704.63 209.28 -3 4 0 1723.33 209.98 -3 4 0 1758.72 204.38 3 -4 0 1818.92 204.08 3 4 0 1678.33 202.48 3 4 0 1876.81 203.78 -3 -4 0 1732.43 204.68 3 -4 0 1881.91 205.58 3 -4 0 1733.53 205.18 -4 -4 0 684.03 87.09 4 -4 0 659.53 87.89 4 -4 0 724.83 87.49 4 -4 0 685.03 85.09 -4 -4 0 696.73 98.09 -4 4 0 763.52 86.59 4 4 0 763.52 85.49 4 4 0 615.04 83.69 4 4 0 685.13 81.69 -4 4 0 735.33 108.39 5 -4 0 -9.5 27.3 -5 -4 0 11.1 28.2 -5 -4 0 67.19 56.09 -5 4 0 90.29 75.19 -5 4 0 35 27.7 5 -4 0 10 22.8 5 4 0 7.8 24 5 -4 0 4.8 30.1 -6 -4 0 447.86 66.49 6 4 0 388.26 61.89 6 -4 0 532.75 73.29 -6 -4 0 553.24 119.59 6 -4 0 422.56 66.29 0 -5 0 11.9 15.6 0 -5 0 47.8 20.2 0 5 0 19.5 13.8 0 5 0 41.4 19.7 0 -5 0 35.6 13.7 0 -5 0 6.7 13.2 -1 5 0 4066.79 428.86 1 -5 0 4044.8 427.16 1 5 0 3547.94 427.56 1 -5 0 3907.61 427.56 -1 -5 0 3522.55 427.76 1 -5 0 3964.1 427.76 -1 5 0 3362.16 427.26 -1 -5 0 3568.14 429.06 1 5 0 3736.93 427.26 1 -5 0 3745.93 428.06 1 -5 0 3484.85 429.66 -1 -5 0 3929.31 427.66 -1 -5 0 3805.72 428.66 2 -5 0 908.31 100.29 2 5 0 923.81 97.99 -2 -5 0 835.22 99.49 2 5 0 842.32 101.29 2 5 0 798.52 98.19 -2 5 0 849.72 104.59 2 -5 0 862.01 98.59 -2 -5 0 781.92 104.09 -2 5 0 839.12 98.99 2 -5 0 791.32 100.79 -2 -5 0 787.72 104.59 3 -5 0 393.96 55.59 3 5 0 383.96 50.39 -3 5 0 408.96 66.29 -3 5 0 398.96 52.29 3 -5 0 428.16 55.29 3 -5 0 412.56 51.79 -3 -5 0 358.16 53.29 3 5 0 383.56 49.8 -3 -5 0 365.36 64.99 -4 -5 0 554.84 80.39 4 -5 0 571.64 78.09 -4 -5 0 664.43 93.79 -4 5 0 703.43 79.39 4 -5 0 614.24 81.79 4 -5 0 606.34 81.99 4 5 0 660.73 78.19 -4 5 0 655.53 100.09 5 5 0 4.7 24.2 -5 5 0 25.9 28.3 -5 -5 0 152.68 63.59 5 -5 0 54.29 32.5 -5 5 0 47.7 71.79 5 -5 0 16.8 24.8 -5 -5 0 27 27.9 5 -5 0 14 29.5 5 -5 0 39.8 30.2 6 -5 0 12.1 29.6 6 -5 0 49.6 50.99 6 -5 0 42.5 31.8 6 5 0 33.2 30 -6 -5 0 171.98 94.79 6 -5 0 19.9 26.9 -6 -5 0 64.79 33 0 -6 0 8749.62 897.91 0 -6 0 7322.47 898.51 0 6 0 7577.24 897.71 1 -6 0 616.74 78.29 -1 -6 0 640.54 76.49 -1 -6 0 620.94 82.69 -1 -6 0 574.24 80.79 1 6 0 573.74 76.79 -1 -6 0 673.53 76.69 1 -6 0 692.73 76.79 1 -6 0 656.03 74.79 1 -6 0 696.63 76.89 1 -6 0 677.03 84.09 -1 -6 0 598.34 76.09 -2 6 0 476.85 70.79 2 -6 0 538.95 64.59 -2 -6 0 510.95 64.19 -2 -6 0 572.24 72.39 2 -6 0 531.35 65.29 -2 -6 0 431.86 73.19 2 -6 0 515.35 62.99 2 -6 0 516.15 67.09 2 6 0 523.35 61.59 3 -6 0 189.48 34 3 6 0 237.78 30.5 -3 6 0 166.28 29.6 3 -6 0 160.78 31.3 -3 -6 0 213.98 45.1 3 6 0 242.38 29 3 -6 0 152.98 29 -3 -6 0 200.38 32.7 3 -6 0 190.28 33.3 4 -6 0 150.98 32 -4 6 0 138.89 32.4 4 6 0 156.18 28.8 4 -6 0 140.79 34.3 -4 -6 0 251.17 54.09 4 -6 0 146.19 32.4 -4 -6 0 229.18 34.9 4 -6 0 163.38 33.1 -4 6 0 287.57 61.49 -5 -6 0 38.8 59.99 5 -6 0 12.8 29.6 5 -6 0 13.3 25.3 5 6 0 -32.7 22.8 -5 -6 0 29.9 31.6 5 -6 0 10.5 35.7 -5 6 0 233.38 91.79 5 -6 0 28.4 31.3 6 -6 0 37.1 27.7 -6 -6 0 65.49 88.69 6 -6 0 16.4 29.6 6 -6 0 -5.7 53.79 -6 -6 0 28.9 30 6 -6 0 61.09 33.7 0 7 0 55.69 17.1 0 -7 0 65.59 19.5 0 -7 0 44.4 17.7 0 -7 0 79.49 26.4 0 -7 0 59.29 18 -1 7 0 3134.39 364.36 -1 -7 0 2817.42 365.26 -1 -7 0 3227.78 365.76 1 -7 0 3211.28 364.06 1 -7 0 3512.85 363.76 1 -7 0 3518.25 363.76 -1 -7 0 3058.09 363.66 1 -7 0 2826.22 362.46 -1 -7 0 3315.07 363.36 2 -7 0 735.53 92.49 2 -7 0 834.92 93.69 -2 -7 0 756.72 100.19 2 -7 0 784.42 91.59 -2 -7 0 796.42 98.79 -2 -7 0 787.92 92.49 2 -7 0 786.32 94.79 2 7 0 664.53 89.59 -2 7 0 939.81 103.79 3 -7 0 19.3 17.8 -3 -7 0 -8.3 33.2 3 7 0 7.8 13.5 3 -7 0 16.8 20.9 3 -7 0 -4.2 18.8 3 -7 0 54.49 24.3 -3 7 0 60.89 34 -3 -7 0 8.4 20.3 -3 -7 0 -4.2 28.2 -4 -7 0 192.08 35.9 4 -7 0 121.09 32.6 -4 -7 0 227.48 53.89 4 -7 0 201.28 39.5 4 7 0 165.58 28.3 4 -7 0 147.89 36.8 -5 -7 0 159.38 62.59 5 -7 0 57.19 28.6 5 -7 0 89.39 37.4 5 7 0 43.5 24.1 5 -7 0 36.2 33.1 -5 -7 0 108.99 36.8 5 -7 0 66.79 33.8 6 -7 0 32.6 59.69 -6 -7 0 -30.8 32.6 6 -7 0 -2.4 30.6 6 -7 0 58.59 34.5 6 -7 0 -9.3 26.7 -6 -7 0 46.5 88.69 0 -8 0 3756.32 407.16 0 -8 0 3701.83 407.06 0 -8 0 3283.67 408.66 0 -8 0 3504.25 410.16 1 -8 0 1608.54 173.08 -1 -8 0 1513.15 171.58 -1 -8 0 1409.36 176.68 -1 -8 0 1330.97 171.68 1 -8 0 1621.64 172.28 1 8 0 1292.87 172.08 -1 8 0 1622.64 175.18 1 -8 0 1482.75 172.58 -2 -8 0 -19 17.6 2 -8 0 -1.5 20.8 2 -8 0 7.9 19.1 -2 -8 0 13.1 34.5 2 -8 0 -5.9 14.5 2 -8 0 8.7 20.2 -2 -8 0 29.8 29.5 3 -8 0 276.47 39.4 3 -8 0 135.89 32.8 -3 -8 0 244.58 43 -3 -8 0 306.37 50.89 3 8 0 213.98 28.9 -3 -8 0 215.88 35.9 3 -8 0 202.28 36.9 3 -8 0 197.58 32.9 4 -8 0 17.2 29.7 -4 -8 0 56.79 28 -4 -8 0 90.29 48.4 4 8 0 52.29 18.2 4 -8 0 28.9 29.9 4 -8 0 99.29 36.5 4 -8 0 21.5 23.7 5 -8 0 90.39 31.9 -5 -8 0 153.78 35.9 -5 -8 0 212.98 66.89 5 -8 0 86.59 37.8 5 -8 0 113.09 37.6 5 -8 0 85.99 32.5 6 -8 0 3 32.9 6 -8 0 -49.4 34.5 6 -8 0 30.6 27.9 -6 -8 0 50.09 27.5 6 -8 0 178.28 69.59 -6 -8 0 71.69 87.09 0 -9 0 5.3 17.5 0 -9 0 14.2 19 0 -9 0 27.9 22.2 0 9 0 61.39 15.9 0 -9 0 38 37.4 1 -9 0 180.18 30.7 1 -9 0 120.89 28.2 1 -9 0 222.08 34.1 -1 -9 0 175.98 28.9 -1 -9 0 152.48 41.3 -1 -9 0 175.58 27.9 -2 -9 0 278.97 41.5 2 -9 0 231.08 41.5 2 -9 0 285.07 40.8 2 -9 0 252.17 38.9 -2 -9 0 297.07 52.19 -2 9 0 365.86 49.1 2 -9 0 294.87 44.9 -2 -9 0 278.07 48.6 3 -9 0 38.4 27.5 -3 -9 0 3.9 22.1 3 -9 0 1.1 19.2 3 -9 0 9.6 24.9 -3 -9 0 -17.3 30.9 -3 -9 0 9.4 38.4 3 -9 0 19.5 24.5 -3 9 0 102.39 41.5 4 -9 0 67.89 35.5 4 -9 0 50.49 32 -4 -9 0 16.3 27 -4 -9 0 59.29 48.8 4 -9 0 49.9 28.5 4 -9 0 5.5 24.4 5 -9 0 71.99 34.2 -5 -9 0 103.89 36.6 5 -9 0 58.09 39.5 5 -9 0 199.88 44.6 -5 -9 0 186.28 67.39 5 -9 0 76.19 36.9 6 -9 0 17.2 35.7 -6 -9 0 132.49 33.7 -6 -9 0 35.2 86.69 0 -10 0 3390.06 379.76 0 -10 0 3306.87 380.16 0 -10 0 3303.97 384.46 0 -10 0 3262.77 379.96 1 -10 0 65.09 24.6 -1 -10 0 20.4 21 -1 -10 0 42.5 19.8 1 -10 0 45.1 27 1 -10 0 42.6 21.4 -1 -10 0 54.19 35.9 -2 -10 0 91.59 24.5 2 -10 0 77.99 20.4 2 -10 0 127.89 29.4 2 -10 0 124.29 29.6 -2 -10 0 140.59 37.2 -2 -10 0 163.08 43.4 2 -10 0 112.39 27.8 -3 -10 0 99.89 39.5 3 -10 0 88.99 31.7 3 -10 0 118.99 35.6 -3 -10 0 81.59 37 3 -10 0 107.99 30.4 -3 -10 0 81.79 26.5 3 -10 0 51.79 23 4 -10 0 18.1 34 4 -10 0 53.69 36.2 4 -10 0 30.5 33.5 -4 -10 0 58.89 29.8 -4 -10 0 119.59 52.59 4 -10 0 21.4 26.4 -5 -10 0 51.39 61.29 5 -10 0 58.49 36.2 5 -10 0 5.4 29 5 -10 0 8.1 35.3 -5 -10 0 26.6 32.3 5 -10 0 43.7 41 -6 -10 0 61.49 89.89 6 -10 0 11.8 37.2 6 -10 0 -3.8 33 0 -11 0 3.9 19.1 0 -11 0 19.8 23.1 0 -11 0 12 21.8 0 -11 0 31.6 38.8 -1 -11 0 85.69 40.7 -1 -11 0 57.49 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30.1 5 -1 -2 70.29 23.7 5 -1 -2 47.3 26.5 -5 1 -2 54.19 34.7 6 -1 2 56.29 28.3 -6 -1 -2 20.2 93.19 -6 1 2 255.47 136.49 6 1 -2 8.5 23.4 -6 1 2 12.1 27.5 6 -1 2 15.1 33.7 -6 -1 -2 2.9 31.9 6 -1 -2 26.8 25.2 -6 1 -2 98.39 107.39 6 1 2 -21.4 29.6 -6 -1 2 25 24.4 6 1 2 7.4 26.7 -6 -1 2 103.39 125.89 6 -1 -2 -0.9 24.1 -6 1 -2 36.8 34.3 7 1 -2 199.68 65.89 7 1 2 63.29 49.6 7 -1 -2 300.37 73.89 0 -2 2 422.86 48 0 2 -2 415.16 49.3 0 2 -2 335.97 51.59 0 -2 -2 347.77 45.7 0 2 2 413.26 46.2 0 2 -2 397.86 48.3 0 -2 2 463.65 50.89 0 2 -2 362.56 47.8 0 -2 2 338.77 49.3 0 -2 2 460.45 48.4 1 -2 2 2494.25 305.47 -1 -2 -2 2657.43 303.07 1 2 -2 2789.22 303.77 -1 -2 -2 2526.25 302.97 1 -2 2 2791.32 303.57 -1 -2 -2 2941.31 303.17 -1 -2 -2 2510.75 303.17 1 -2 2 2626.04 303.57 1 2 -2 2336.67 305.07 1 2 2 2786.22 302.57 1 2 2 2492.05 303.87 1 -2 -2 2550.34 304.57 1 -2 -2 2877.61 303.07 1 2 2 2565.34 303.17 -1 -2 2 2894.31 303.67 -1 2 -2 2440.36 303.57 -1 2 -2 2514.65 303.17 1 -2 -2 2533.45 303.17 1 -2 -2 2964.6 303.07 1 2 2 2792.82 303.37 -2 -2 -2 1219.78 149.99 -2 2 2 1211.88 145.89 -2 -2 -2 1231.98 146.19 2 2 -2 1194.88 145.09 2 -2 2 1353.36 146.89 2 2 -2 1277.07 146.29 2 -2 2 1177.68 146.39 2 -2 2 1288.47 145.69 2 -2 2 1245.68 145.59 2 2 2 1113.19 146.99 2 2 2 1342.37 146.29 2 2 2 1194.48 146.49 -2 -2 2 1300.67 150.48 2 2 2 1322.07 145.19 -2 2 -2 1295.67 146.59 2 2 2 1209.28 145.79 2 -2 -2 1404.76 146.49 2 -2 -2 1281.57 145.39 -2 -2 2 1313.87 146.29 -2 2 -2 1253.97 151.38 3 -2 2 2008 223.88 3 -2 2 1992.6 225.48 3 2 -2 1990.9 224.88 3 -2 2 1912.21 224.98 3 2 -2 2040 223.98 -3 2 2 1795.12 229.28 3 -2 2 1962.9 224.38 -3 2 2 1831.02 224.38 -3 -2 -2 1871.61 224.88 -3 -2 -2 1900.51 229.28 3 2 2 2098.89 224.68 -3 -2 2 1833.72 228.38 3 -2 -2 1921.51 223.98 -3 -2 2 1982.2 224.88 -3 2 -2 1917.71 224.88 3 2 2 2044 224.58 -3 2 -2 1935.11 230.68 3 -2 -2 1949.1 225.18 3 2 2 1986.3 223.78 4 -2 2 417.86 57.79 4 2 -2 357.36 56.09 -4 -2 -2 441.96 59.79 4 2 -2 442.36 57.79 -4 2 2 442.06 58.39 4 2 -2 428.86 55.99 4 -2 2 439.96 59.59 4 -2 2 398.36 60.79 -4 2 2 509.05 86.29 -4 2 -2 420.06 59.89 4 2 2 452.95 57.69 4 -2 -2 374.46 59.69 4 -2 -2 434.16 59.89 4 -2 -2 407.76 55.89 4 2 2 473.95 54.69 -4 2 -2 477.75 80.89 -4 -2 2 431.56 71.39 -4 -2 2 426.46 59.09 5 2 -2 119.59 28 5 -2 2 79.49 33.1 -5 -2 -2 156.48 39.7 -5 2 2 147.99 30.5 -5 2 2 224.68 74.89 -5 -2 -2 145.19 67.89 5 -2 2 68.19 31.1 5 2 -2 165.38 25.4 -5 2 -2 277.67 77.89 5 -2 -2 135.79 32.9 -5 -2 2 176.18 36.8 5 -2 -2 99.39 27.5 -5 -2 2 267.97 67.39 -5 2 -2 104.99 36.9 5 2 2 109.99 33.3 5 -2 -2 172.38 31.4 -6 -2 -2 46.5 94.49 6 2 -2 44 25.1 6 -2 2 78.39 37.9 -6 2 2 77.19 31.8 -6 -2 -2 13.4 32.1 6 -2 2 49.8 25.8 6 -2 2 4.9 27.4 -6 -2 2 35.1 31.1 -6 2 -2 76.69 110.79 6 2 2 23.9 27.8 -6 -2 2 114.39 120.49 6 -2 -2 -2.9 25 6 -2 -2 25.8 24.8 6 -2 -2 37 51.89 -6 2 -2 1.1 26.7 7 -2 2 95.59 60.19 7 2 -2 15 26.5 -7 -2 -2 88.29 30.3 7 -2 -2 316.27 77.69 7 2 2 25.8 48.8 -7 -2 2 3.7 27.3 0 3 -2 380.66 47.5 0 -3 2 360.56 46 0 3 -2 312.87 44.8 0 3 2 333.07 42.5 0 -3 2 316.57 46.7 0 3 -2 334.07 44.5 0 -3 2 394.76 49.7 0 3 -2 361.86 45.1 0 -3 2 387.26 45.3 1 3 -2 1529.05 162.28 1 3 -2 1491.05 160.38 -1 3 2 1339.57 161.88 -1 -3 -2 1442.26 161.48 -1 -3 -2 1446.46 162.18 1 3 -2 1361.76 161.78 1 3 -2 1377.76 160.98 1 3 -2 1262.77 164.28 -1 -3 -2 1522.05 160.78 1 -3 2 1485.45 161.38 1 -3 2 1559.94 160.78 1 3 -2 1553.84 161.18 -1 -3 -2 1236.88 160.88 1 -3 2 1379.96 161.88 1 -3 2 1469.95 161.88 1 -3 2 1336.37 165.08 -1 -3 -2 1386.66 160.68 -1 3 2 1456.95 160.58 -1 -3 2 1523.55 161.48 -1 3 -2 1206.78 161.98 -1 -3 2 1519.55 161.58 1 -3 -2 1251.07 163.08 1 3 2 1325.77 160.78 -1 -3 2 1302.47 164.88 -1 3 -2 1204.48 160.68 1 3 2 1439.36 161.38 1 -3 -2 1478.05 160.78 -1 -3 2 1378.16 163.58 1 -3 -2 1428.36 160.58 -1 3 -2 1230.48 161.58 -1 3 -2 1462.35 163.98 2 3 -2 864.51 91.39 2 -3 2 747.53 92.49 -2 3 2 886.31 97.99 2 -3 2 792.72 90.69 -2 -3 -2 769.62 97.29 2 -3 2 722.93 92.09 2 3 -2 857.41 89.99 -2 -3 -2 750.12 91.49 -2 -3 -2 657.63 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481.15 71.29 5 -3 2 466.75 68.79 -5 -3 -2 648.84 97.59 5 3 -2 511.05 66.09 -5 -3 -2 501.45 69.39 -5 3 2 587.64 67.89 5 -3 2 438.66 68.49 5 -3 2 361.16 63.99 -5 3 -2 679.43 100.69 -5 3 -2 509.25 68.99 5 -3 -2 510.65 70.29 -5 -3 2 426.66 68.39 5 -3 -2 446.46 65.09 5 -3 -2 419.76 67.59 6 3 -2 199.78 34.3 -6 -3 -2 134.09 94.89 6 -3 2 102.69 32.2 -6 3 2 135.89 33.3 -6 -3 -2 146.89 35.6 6 -3 2 68.59 31.5 -6 3 -2 299.77 125.69 -6 -3 2 163.88 38 6 -3 -2 141.09 33.5 -6 -3 2 332.27 123.59 6 -3 -2 111.79 33.2 6 -3 -2 89.19 32.1 0 -4 2 1394.56 146.59 0 -4 2 1352.66 146.09 0 4 -2 1159.58 146.19 0 -4 -2 1196.78 144.79 0 -4 2 1133.09 147.09 0 -4 2 1290.27 148.69 0 4 -2 1418.96 146.29 0 4 -2 1167.28 146.99 0 -4 -2 1336.27 144.49 0 4 -2 1202.58 145.99 -1 -4 -2 279.87 35.1 -1 4 2 274.07 41.4 -1 -4 -2 199.68 37.7 1 4 -2 243.88 31.9 1 -4 2 228.78 34.7 -1 -4 -2 217.48 30.2 1 -4 2 225.68 41.8 -1 4 2 220.68 29.4 1 4 -2 214.88 28.6 1 4 -2 218.58 30.8 1 -4 2 221.78 31.1 1 -4 2 203.48 30.4 1 4 -2 229.88 31.9 -1 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122.89 -4 4 2 472.85 63.09 4 -4 2 525.75 65.79 -4 -4 -2 560.34 80.29 4 4 -2 472.05 60.89 4 -4 2 403.66 65.19 4 -4 2 410.36 62.09 -4 -4 -2 382.46 64.49 4 -4 2 515.75 65.89 -4 4 2 583.84 89.89 4 4 -2 440.46 57.59 4 4 -2 478.15 59.69 -4 4 -2 592.64 80.49 -4 -4 2 467.75 78.79 4 4 2 392.36 61.89 -4 -4 2 486.95 63.59 -4 4 -2 498.45 63.49 4 -4 -2 519.35 61.89 4 -4 -2 433.26 65.69 4 -4 -2 449.66 65.09 5 -4 2 192.98 42.7 -5 4 2 301.07 41.3 5 -4 2 190.88 44.1 -5 -4 -2 264.67 47.9 -5 -4 -2 325.27 78.39 5 -4 2 172.08 46.1 5 4 -2 271.57 40.5 5 -4 -2 259.67 44 5 4 2 155.08 39.7 5 -4 -2 284.47 44.6 -5 4 -2 304.87 47.8 -5 -4 2 259.87 43.5 -5 4 -2 345.07 82.89 6 -4 2 48.9 31 -6 -4 -2 178.38 42.7 -6 4 2 134.69 32 6 4 -2 83.59 29.4 6 -4 2 138.69 46.2 -6 -4 -2 123.59 90.89 6 -4 2 76.49 31.2 6 -4 -2 144.79 51.59 6 -4 -2 86.99 32 6 -4 -2 91.09 28.5 -6 -4 2 99.19 28.8 -6 -4 2 205.98 109.89 6 -4 -2 38.3 30.2 -6 4 -2 350.46 168.58 0 -5 -2 1735.43 189.88 0 5 -2 1625.54 193.58 0 5 -2 1643.04 190.48 0 5 -2 1563.44 191.18 0 -5 2 1820.52 191.68 0 -5 2 1662.33 194.28 0 5 -2 1533.65 191.08 0 -5 2 1769.82 191.28 0 -5 -2 1639.04 190.08 0 -5 -2 1623.54 190.38 -1 -5 -2 142.79 25.6 1 5 -2 172.18 25.7 1 5 -2 226.98 30.7 1 -5 2 198.78 28 1 -5 2 181.48 28.4 -1 -5 -2 163.28 25.1 1 -5 2 151.68 25.1 -1 -5 -2 170.88 30 1 5 -2 172.98 26.5 1 -5 2 154.48 27.9 -1 -5 -2 199.78 31.5 -1 5 -2 138.19 23.9 1 -5 -2 171.58 25.9 1 -5 -2 209.98 25.8 -1 -5 2 241.58 37.1 -1 5 -2 242.98 38 -1 -5 2 203.28 28.8 1 5 2 198.78 28.4 1 5 2 235.58 26.8 2 -5 2 1784.92 208.68 2 -5 2 1922.81 208.08 2 5 -2 1627.14 206.68 -2 5 2 1879.11 207.08 2 -5 2 1821.62 207.28 2 -5 2 1627.84 206.78 2 5 -2 1896.71 207.78 -2 -5 -2 1623.84 208.18 -2 -5 -2 1699.03 211.08 2 -5 2 2001 208.88 2 5 -2 1888.91 206.68 -2 -5 -2 1594.64 208.48 -2 5 2 1867.01 209.98 -2 -5 -2 1790.72 207.68 -2 5 -2 1770.82 210.88 2 5 2 1837.12 208.18 2 5 2 1803.92 207.88 2 -5 -2 1976.3 207.98 -2 -5 2 1735.33 211.68 -2 -5 2 1764.92 211.38 2 -5 -2 1944.31 207.28 -2 -5 2 1825.02 207.98 3 -5 2 33.9 21.5 -3 5 2 113.19 20.7 3 -5 2 52.39 24.2 -3 -5 -2 61.29 35.9 3 -5 2 46.8 20 3 5 -2 102.89 17.6 3 -5 2 65.69 22.8 -3 5 2 136.69 34.9 -3 -5 -2 102.69 24.2 3 5 -2 106.89 18.4 3 -5 -2 96.99 26.8 3 5 2 46.4 19.6 -3 5 -2 58.19 23.1 3 -5 -2 64.79 17.5 3 -5 -2 73.49 23.1 -3 -5 2 121.09 37.2 -3 -5 2 117.49 23.8 -3 5 -2 71.99 37.5 4 5 -2 643.54 76.89 4 -5 2 502.85 81.09 -4 -5 -2 636.14 97.69 4 -5 2 777.12 84.39 4 -5 2 549.15 84.49 4 5 -2 676.73 79.39 -4 5 2 762.42 100.59 4 5 -2 645.84 80.69 4 -5 2 707.53 85.69 -4 5 2 683.23 82.09 -4 -5 -2 640.64 83.69 -4 5 -2 752.12 100.09 -4 -5 2 654.63 82.89 -4 -5 2 612.74 94.69 4 5 2 641.44 81.29 4 -5 -2 673.13 85.19 4 -5 -2 685.93 81.49 -4 5 -2 576.74 82.29 4 -5 -2 663.93 84.89 5 -5 2 34 29.8 -5 -5 -2 47.1 66.19 -5 -5 -2 11.3 29.3 5 -5 2 46.5 29.3 -5 5 2 70.29 30.7 5 -5 2 43.9 37.2 5 5 -2 97.89 26 5 -5 2 83.49 33.3 -5 5 -2 160.08 87.09 5 5 2 65.99 28.3 5 -5 -2 63.69 30.8 -5 -5 2 88.79 59.39 5 -5 -2 55.49 23.9 5 -5 -2 30.9 31.1 -5 -5 2 60.19 31.9 -6 -5 -2 35.4 35.2 6 5 -2 71.09 29.6 6 -5 2 19.2 28.3 6 -5 2 166.48 45.7 -6 -5 -2 102.09 90.59 6 -5 2 40.5 31.7 6 -5 -2 -27.7 52.89 6 -5 -2 41.1 29.4 -6 5 -2 440.56 158.38 -6 -5 2 70.69 34.3 6 -5 -2 81.49 34.6 -6 -5 2 98.79 104.19 6 -5 -2 52.79 28.6 0 -6 -2 6019.9 686.73 0 6 -2 5315.47 687.13 0 6 -2 6346.47 687.93 0 -6 2 6649.53 687.03 0 -6 -2 6477.45 686.23 0 6 -2 5551.74 686.93 0 -6 -2 5714.83 686.63 0 -6 -2 6356.26 686.03 0 -6 -2 6071.49 686.63 0 6 -2 5715.93 686.73 1 -6 2 64.39 20 -1 -6 -2 28.2 11.9 1 6 -2 26.6 14 -1 -6 -2 38.2 13.9 -1 -6 -2 29.9 14.3 1 6 -2 31.4 11.4 -1 -6 -2 46 21.5 -1 -6 -2 74.69 24.6 1 -6 2 51.39 19.1 1 -6 2 5.9 13.5 1 6 -2 79.09 22.3 1 -6 2 -7.6 20 1 -6 -2 14.7 12.3 1 -6 -2 58.89 31 -1 -6 2 38 18.4 1 -6 -2 31.5 15.2 1 -6 -2 22.4 10.5 -1 -6 2 23.9 29.1 -1 6 -2 16.8 10.6 -1 6 -2 51.39 31.4 2 -6 2 401.16 53.49 2 6 -2 380.66 48 2 6 -2 375.26 46.7 -2 -6 -2 368.46 50.09 2 6 -2 371.06 46.3 2 -6 2 325.27 50.69 -2 -6 -2 393.86 55.89 -2 -6 -2 349.47 49.9 2 -6 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12 32 42.2 5 2 -12 161.28 47.7 5 -2 12 6.3 32 -5 -2 -12 66.69 80.19 5 -2 -12 20.4 22.8 5 -2 -12 98.39 40.3 -5 2 -12 53.79 89.79 -5 -2 12 87.49 26.4 5 2 12 41.3 38.2 5 2 12 91.49 52.69 0 -3 12 163.28 34.5 0 -3 12 227.98 51.99 0 3 12 199.88 32.7 0 3 -12 253.47 56.89 0 -3 -12 181.28 44.3 0 -3 12 218.58 42 0 -3 12 129.89 34.5 1 3 -12 2305.67 249.08 -1 -3 -12 1959.5 243.28 1 -3 12 1970.5 241.68 -1 3 12 2021.6 239.28 1 -3 12 1998.2 241.38 1 -3 12 2013.2 246.58 1 3 -12 2088.39 242.38 1 3 12 2128.59 241.68 -1 -3 12 2281.87 246.78 -1 -3 12 2248.18 240.58 -1 3 -12 1797.82 247.08 -1 -3 12 2181.58 241.18 -2 -3 -12 262.07 53.99 2 -3 12 216.08 41.6 -2 3 12 217.38 28.8 2 3 -12 128.29 35.1 2 -3 12 139.29 40.1 2 3 12 260.97 34.1 -2 3 -12 267.07 63.39 2 3 12 180.28 40.9 -2 -3 12 276.47 44.8 2 -3 -12 148.69 32.4 -3 -3 -12 463.15 74.89 3 -3 12 316.67 56.69 -3 3 12 387.16 44 3 3 -12 241.28 47.2 3 -3 12 267.37 53.79 3 3 -12 270.47 45.7 3 -3 -12 247.88 45.6 -3 3 -12 466.15 80.69 3 3 12 384.76 56.29 3 -3 -12 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-18 58.19 48.3 1 -9 -18 -8.7 21.9 -1 -9 18 0.2 34.3 -1 9 -18 -12.7 96.09 2 -9 18 42.1 33.9 2 -9 18 23.9 46.1 2 -9 -18 57.09 24.9 -2 -9 18 65.19 32 -2 9 -18 125.79 108.79 2 -9 -18 31.6 35.6 -2 -9 18 9.4 33.8 0 -10 18 -6 32.2 0 -10 18 14.3 35.8 1 -10 18 -5.8 33.4 1 -10 18 -3.6 37.4 -1 10 -18 124.69 119.79 -1 -10 18 23.8 34.3 -1 -10 18 -4.9 34.6 2 -10 18 -30.8 30.7 2 -10 18 27.5 48.9 -2 -10 18 3.7 33.4 -2 -10 18 52.09 30.3 0 -11 18 -12 36.2 0 -11 18 7.4 33.7 1 -11 18 26.9 40.8 1 -11 18 23.6 33.6 -1 11 -18 439.66 165.98 -1 -11 18 30.1 31.3 -1 -11 18 70.09 36.7 0 -12 18 18.1 33.8 0 -12 18 15.7 41.7 0 0 -19 -11 29.3 0 0 -19 37.5 87.59 0 0 19 26.3 32.6 1 0 -19 -21.3 30.2 -1 0 19 117.19 38.8 1 0 19 16.2 37.4 -1 0 -19 56.89 86.59 -2 0 -19 89.49 95.79 2 0 19 25.8 39.1 2 0 -19 23.1 30.3 3 0 19 57.29 38.7 -3 0 -19 177.08 137.19 3 0 -19 47.4 39 3 0 -19 82.09 28.1 0 -1 -19 20.8 30.2 0 -1 19 50.49 34.3 0 1 19 60.99 31.9 0 1 -19 3 89.39 0 1 -19 43.3 33.4 1 1 -19 13 32.9 1 -1 19 65.19 38.5 -1 -1 -19 143.79 91.19 1 1 19 68.49 38.3 -1 1 -19 200.68 85.09 -1 -1 19 80.99 30.6 1 -1 -19 38 32 2 -1 19 61.19 40.1 2 1 -19 16.5 32.1 -2 -1 -19 136.09 102.99 2 1 19 115.79 40.3 -2 1 -19 70.29 91.59 2 -1 -19 22.1 29.5 3 1 -19 -54.99 40 3 -1 19 -7 36.1 -3 -1 -19 412.96 144.79 3 1 -19 -0.6 22.7 3 1 19 40.6 36.8 3 -1 -19 41.4 23.8 3 -1 -19 31.6 36.8 -3 1 -19 241.58 125.09 0 -2 -19 46.7 31.6 0 2 -19 117.99 89.19 0 -2 19 62.69 36.8 0 2 -19 40.6 35.3 0 2 19 66.19 30 1 2 -19 48.9 36.5 1 -2 19 75.09 41.1 -1 -2 -19 123.49 98.19 1 -2 -19 89.19 33.8 1 2 19 98.59 38 -1 2 -19 123.89 84.69 -1 -2 19 70.29 34.1 2 -2 19 -5.2 37.8 -2 -2 -19 -131.99 113.39 2 2 -19 13.7 33.4 -2 2 -19 69.49 87.29 2 -2 -19 2.9 27.3 2 -2 -19 12.6 22.6 2 2 19 60.39 37.5 3 -2 19 32.5 36.6 3 2 -19 57.49 50.09 3 2 -19 -10.6 23.1 -3 2 -19 142.79 118.59 3 2 19 60.09 35.6 3 -2 -19 -20.8 33.4 3 -2 -19 -1.2 24.2 0 -3 19 38.5 37.5 0 3 -19 12.9 33.5 0 3 -19 98.29 89.69 0 3 19 14.4 29.3 0 -3 -19 18 29.1 0 -3 19 29.8 38.5 1 -3 19 70.69 38.3 1 3 -19 36.8 37 1 -3 19 73.99 51.39 -1 -3 19 22.3 31.1 -1 -3 19 61.79 40.6 1 -3 -19 40.9 30.7 -1 3 -19 89.89 83.89 1 3 19 64.29 35 2 3 -19 -30.7 34.2 -2 -3 -19 238.78 133.79 2 -3 19 69.99 84.39 2 -3 19 -23 36.7 2 3 -19 5.8 22.3 2 3 19 36.6 34.8 -2 3 -19 85.59 87.99 2 -3 -19 -12.9 26.3 -2 -3 19 235.38 103.59 2 -3 -19 -8.4 22.2 3 -3 19 47.5 38.1 3 3 -19 168.18 60.49 3 3 -19 61.09 26 -3 3 -19 190.68 117.59 3 -3 -19 27.6 27.5 3 3 19 88.49 35.8 3 -3 -19 132.09 38.2 0 -4 19 -52.49 37.6 0 4 -19 15.7 88.09 0 -4 19 -27.5 33.9 0 -4 -19 -5.3 28.3 0 4 -19 13.8 35.9 1 4 -19 34.5 37 1 -4 19 14 50.39 1 -4 19 -20.5 37.2 1 4 19 35.8 31.7 -1 -4 19 22.1 31.5 1 -4 -19 32.9 29 -1 4 -19 -5.2 80.59 -1 -4 19 8.6 39 2 4 -19 49.99 44.8 2 -4 19 -33.8 36.7 2 4 -19 55.59 24.4 2 -4 19 -21.2 65.79 2 4 19 46.6 33.8 2 -4 -19 13.1 27.8 2 -4 -19 9.5 23.6 -2 -4 19 4.2 54.09 -2 4 -19 87.59 90.79 3 -4 19 -26.2 33.6 3 4 -19 4.7 57.89 3 4 -19 24.9 23.1 3 4 19 20.5 32.8 3 -4 -19 -50.29 33 3 -4 -19 27.4 23.6 -3 4 -19 122.29 113.29 0 5 -19 201.68 102.19 0 -5 19 72.89 44.9 0 -5 19 64.79 38 0 -5 -19 39.6 31.3 0 5 -19 68.89 41.9 1 5 -19 -9 38.9 1 -5 19 9.1 36.7 1 -5 19 -32.3 48.3 -1 5 -19 30.7 85.69 -1 5 -19 -24.3 40.4 -1 -5 19 19 32.3 -1 -5 19 -1.5 36.4 1 5 19 9 29.9 1 -5 -19 -5.2 27.9 2 5 -19 -3.4 51.09 2 -5 19 59.59 64.49 2 -5 19 -21.4 34.6 2 5 -19 9.8 21.3 2 -5 -19 10.4 21.1 2 5 19 27.4 31.5 2 -5 -19 23.7 28.9 -2 -5 19 59.09 54.69 -2 5 -19 24.3 90.79 -3 5 -19 311.97 117.19 0 -6 19 -52.49 41.2 0 -6 -19 5.2 27.5 0 -6 19 -31 34.4 0 6 -19 8 40.9 0 6 -19 20.1 96.09 1 -6 19 -17 34.8 1 6 -19 15.7 47.3 1 -6 19 -57.49 46.8 -1 -6 19 4.3 35.9 -1 -6 19 -27.8 31.6 1 -6 -19 -19 28.1 -1 6 -19 26.2 84.79 1 6 19 -2.3 28.1 -1 6 -19 -13.8 43.1 2 6 -19 5.5 21.2 2 6 -19 13.7 55.79 2 -6 19 67.09 36.2 2 -6 19 17 63.29 2 6 19 8.4 31.1 2 -6 -19 71.79 33.8 -2 6 -19 123.59 89.79 2 -6 -19 20 22.1 -2 -6 19 187.18 53.69 0 7 -19 59.09 50.29 0 -7 -19 -13.7 27.3 0 -7 19 33.5 41.9 0 -7 19 42.8 36 0 7 -19 77.59 109.69 1 -7 19 63.19 50.99 1 7 -19 -2.2 55.89 1 -7 19 48.5 36.7 -1 7 -19 29.3 46.2 -1 7 -19 175.28 95.09 -1 -7 19 70.99 36.3 1 -7 -19 77.89 35.2 -1 -7 19 48.3 39.5 2 7 -19 10.2 21.6 2 -7 19 12 32.2 2 7 -19 32.3 61.59 2 -7 19 -34.5 63.29 2 -7 -19 15 36.1 2 7 19 24.2 28.1 -2 -7 19 -1.6 54.09 -2 -7 19 135.49 41.5 2 -7 -19 2.9 22.2 -2 7 -19 180.78 101.29 -2 7 -19 31.9 49.99 0 8 -19 117.99 56.99 0 -8 19 132.89 51.49 0 -8 19 170.48 42.7 0 -8 -19 167.58 35.2 1 -8 19 53.69 36 1 -8 19 88.49 47.4 1 8 -19 3.7 64.79 -1 -8 19 -18.7 33.1 1 -8 -19 48.4 35.1 -1 -8 19 23.7 39.7 -1 8 -19 150.78 99.79 -1 8 -19 34.5 49.9 1 -8 -19 14.1 22.7 2 -8 19 166.88 69.29 2 -8 19 41.9 37.2 2 -8 -19 109.49 41.8 -2 8 -19 401.66 125.89 -2 -8 19 161.28 33.9 2 8 19 194.78 33.3 -2 -8 19 102.79 62.39 0 -9 19 77.79 47.1 0 -9 19 102.39 38.5 1 -9 19 -12.9 32.8 1 -9 19 -34.7 48.1 -1 -9 19 23.7 33.6 -1 -9 19 -22.8 40.4 1 -9 -19 54.59 21.8 -1 9 -19 114.99 123.39 0 -10 19 -12.8 51.19 0 -10 19 -13.2 33.2 1 -10 19 -11.5 56.29 1 -10 19 -27 31.7 -1 10 -19 500.05 178.28 -1 -10 19 11.2 48.6 -1 -10 19 18 31.6 0 0 20 158.48 37.5 0 0 -20 125.69 38.8 1 0 -20 2.9 31.1 1 0 20 37.1 37.3 -1 0 -20 224.48 126.09 2 0 -20 -21.4 22.4 2 0 -20 -0.9 31.5 2 0 20 22.2 37.7 -2 0 -20 177.28 126.49 0 -1 -20 9.6 30.1 0 1 20 24.8 30.3 0 1 -20 -7.1 32.1 0 -1 20 18.6 33.1 1 -1 20 6.6 36.7 -1 -1 -20 134.19 138.09 1 1 -20 28.9 33.6 1 -1 -20 2.7 30.7 1 1 20 71.79 35.3 -1 1 -20 208.78 110.79 2 -1 20 5 37.5 2 -1 -20 49.2 33.1 -2 1 -20 432.86 121.39 0 2 -20 -4.9 33.9 0 -2 20 28 33.3 0 -2 -20 17 30.5 1 2 -20 86.09 41.2 1 -2 20 119.69 41.7 1 -2 -20 77.99 35.9 -1 2 -20 361.36 112.49 1 2 20 193.98 41 -2 2 -20 235.28 113.59 0 3 -20 67.69 39.8 0 -3 20 17.8 35.8 0 -3 -20 66.29 32.5 1 -3 20 31.7 37.2 1 3 -20 36.7 39.5 -1 3 -20 148.99 103.49 -1 -3 20 106.99 32 1 3 20 72.69 34.1 -1 3 -20 16.7 38.5 1 -3 -20 59.79 33.9 2 -3 20 122.39 42.1 2 3 -20 179.08 51.19 2 3 -20 53.29 26.8 2 3 20 115.39 36.5 -2 3 -20 399.36 113.99 2 -3 -20 123.09 36 2 -3 -20 28 26.8 1 4 -20 58.99 46.2 1 -4 20 25.2 37.7 1 4 20 70.69 32.7 -1 -4 20 137.29 34.5 -1 4 -20 -0.1 39.7 1 -4 -20 51.59 34.2 -1 4 -20 150.78 101.19 2 4 -20 20.1 22.3 2 4 -20 -51.79 53.29 2 -4 20 82.29 40.1 -2 4 -20 252.17 112.59 2 -4 -20 21.7 23.5 2 4 20 79.39 33.5 2 -4 -20 50.19 35.4 0 -5 20 20.3 35.5 0 -5 -20 -9 31.1 0 5 -20 9.6 43.6 0 -5 20 1.7 65.19 1 5 -20 -6.5 51.99 1 -5 20 191.18 74.59 1 -5 20 28.9 37.7 -1 5 -20 -12.2 48.2 1 -5 -20 34.3 35 -1 -5 20 68.39 31.5 -1 5 -20 23.2 97.69 2 5 -20 6.9 22.5 2 -5 20 -13 35.4 2 5 -20 -28 55.79 2 5 20 97.39 32.4 2 -5 -20 -1.1 37.5 2 -5 -20 -17.5 20.5 -2 5 -20 284.87 111.49 0 -6 20 16.7 34.8 0 -6 20 204.18 67.09 0 -6 -20 29.6 34 0 6 -20 -6.6 51.19 1 -6 20 23 36.3 1 -6 20 106.49 73.09 1 6 -20 21.8 60.09 -1 6 -20 40 48.8 -1 -6 20 18 31.2 -1 6 -20 87.59 103.09 1 -6 -20 -8.8 35.8 -2 6 -20 381.86 131.29 0 -7 20 6.1 34.7 0 7 -20 -25 52.09 0 -7 -20 20.8 32.9 0 -7 20 313.07 66.79 1 7 -20 31 40.8 1 -7 20 319.97 70.59 1 -7 20 -2.3 34.6 -1 -7 -20 10.8 34.7 -1 -7 20 211.78 68.89 1 -7 -20 81.19 38.9 -1 7 -20 258.57 118.59 1 -7 -20 26.6 22.9 -1 -7 20 101.49 33.1 -1 7 -20 132.39 53.89 0 8 -20 141.29 51.29 0 -8 20 27 35.5 -1 -8 -20 201.98 37.9 1 -8 20 298.37 76.59 -1 8 -20 413.16 139.29 -1 -8 20 160.08 36.7 -1 -8 20 252.67 73.29 1 -8 -20 84.29 39.7 0 0 -21 -10.2 31.7 0 -1 21 115.49 33.9 0 1 -21 74.69 38.5 0 -1 -21 39.3 35.1 1 -1 21 89.49 36.5 -1 -1 -21 -13.2 33.2 1 1 -21 32.3 39.5 -1 1 -21 53.29 37.8 1 -1 -21 19.2 35 1 1 21 102.99 35.6 0 2 -21 -0.3 39.7 0 -2 -21 27.8 33.6 0 -2 21 127.79 34.7 1 -2 21 51.89 37.7 1 2 -21 61.19 45.5 1 2 21 157.48 34.7 0 -3 -21 -8.4 33.9 0 -3 21 96.59 33.4 0 3 -21 34.4 45.8 1 -3 21 13.3 36.1 1 3 -21 16 51.09 -1 -3 -21 -31 34 1 -3 -21 4.4 35.3 -1 3 -21 -6.4 46.5 -1 3 -21 377.66 151.48 0 -4 21 -7.7 32.6 0 4 -21 12.9 48.7 0 -4 -21 -22.2 35.9 -1 -4 -21 14.9 37.2 1 -4 21 24 36 1 4 -21 -18.5 55.99 1 -4 -21 10.4 40.3 -1 4 -21 119.19 53.39 0 5 -21 46.4 57.09 0 -5 21 80.29 37.3 0 -5 -21 81.69 41.3 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 C13 Se1 C12 103.8(7) . . ? O1 S1 C8 108.1(6) . . ? O1 S1 C11 108.7(6) . . ? O2 S1 O1 120.1(5) . . ? O2 S1 C8 106.0(6) . . ? O2 S1 C11 108.8(6) . . ? C8 S1 C11 103.9(6) . . ? C2 C1 H1 119.2 . . ? C2 C1 C6 121.6(15) . . ? C6 C1 H1 119.2 . . ? C1 C2 H2 119.9 . . ? C1 C2 C3 120.2(14) . . ? C3 C2 H2 119.9 . . ? C2 C3 H3 119.7 . . ? C4 C3 C2 120.6(14) . . ? C4 C3 H3 119.7 . . ? C3 C4 H4 119.8 . . ? C3 C4 C5 120.3(14) . . ? C5 C4 H4 119.8 . . ? C4 C5 C6 119.7(13) . . ? C4 C5 C10 122.8(13) . . ? C10 C5 C6 117.5(13) . . ? C1 C6 C5 117.4(14) . . ? C7 C6 C1 124.2(13) . . ? C7 C6 C5 118.3(12) . . ? C6 C7 H7 119.1 . . ? C8 C7 C6 121.7(12) . . ? C8 C7 H7 119.1 . . ? C7 C8 S1 120.5(10) . . ? C7 C8 C9 122.0(12) . . ? C9 C8 S1 117.5(10) . . ? C8 C9 H9 121.5 . . ? C10 C9 C8 117.1(12) . . ? C10 C9 H9 121.5 . . ? C5 C10 H10 118.3 . . ? C9 C10 C5 123.4(12) . . ? C9 C10 H10 118.3 . . ? S1 C11 H11 108.7 . . ? C12 C11 S1 112.9(9) . . ? C12 C11 H11 108.7 . . ? C12 C11 C17 111.2(11) . . ? C17 C11 S1 106.3(8) . . ? C17 C11 H11 108.7 . . ? Se1 C12 H12 105.5 . . ? C11 C12 Se1 115.4(9) . . ? C11 C12 H12 105.5 . . ? C11 C12 C14 112.3(11) . . ? C14 C12 Se1 111.5(9) . . ? C14 C12 H12 105.5 . . ? Se1 C13 H13A 109.5 . . ? Se1 C13 H13B 109.5 . . ? Se1 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14 106.6 . . ? C15 C14 C12 113.8(12) . . ? C15 C14 H14 106.6 . . ? C16 C14 C12 112.6(11) . . ? C16 C14 H14 106.6 . . ? C16 C14 C15 110.1(14) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C11 121.5(12) . . ? C22 C17 C11 121.7(12) . . ? C22 C17 C18 116.8(13) . . ? C17 C18 H18 119.7 . . ? C17 C18 C19 120.7(13) . . ? C19 C18 H18 119.7 . . ? C18 C19 H19 120.7 . . ? C20 C19 C18 118.6(12) . . ? C20 C19 H19 120.7 . . ? C19 C20 H20 120.6 . . ? C19 C20 C21 118.8(14) . . ? C21 C20 H20 120.6 . . ? C20 C21 H21 120.7 . . ? C22 C21 C20 118.6(15) . . ? C22 C21 H21 120.7 . . ? C17 C22 H22 116.8 . . ? C21 C22 C17 126.5(15) . . ? C21 C22 H22 116.8 . . ? 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 Se1 C12 1.989(13) . ? Se1 C13 1.967(15) . ? S1 O1 1.448(9) . ? S1 O2 1.435(8) . ? S1 C8 1.788(13) . ? S1 C11 1.853(13) . ? C1 H1 0.9500 . ? C1 C2 1.34(2) . ? C1 C6 1.419(18) . ? C2 H2 0.9500 . ? C2 C3 1.44(2) . ? C3 H3 0.9500 . ? C3 C4 1.36(2) . ? C4 H4 0.9500 . ? C4 C5 1.40(2) . ? C5 C6 1.459(18) . ? C5 C10 1.411(18) . ? C6 C7 1.409(18) . ? C7 H7 0.9500 . ? C7 C8 1.340(17) . ? C8 C9 1.440(16) . ? C9 H9 0.9500 . ? C9 C10 1.374(19) . ? C10 H10 0.9500 . ? C11 H11 1.0000 . ? C11 C12 1.503(18) . ? C11 C17 1.577(18) . ? C12 H12 1.0000 . ? C12 C14 1.560(18) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14 1.0000 . ? C14 C15 1.532(18) . ? C14 C16 1.52(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.366(17) . ? C17 C22 1.333(17) . ? C18 H18 0.9500 . ? C18 C19 1.411(18) . ? C19 H19 0.9500 . ? C19 C20 1.38(2) . ? C20 H20 0.9500 . ? C20 C21 1.40(2) . ? C21 H21 0.9500 . ? C21 C22 1.305(18) . ? C22 H22 0.9500 . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se1 C12 C14 C15 64.7(16) . . . . ? Se1 C12 C14 C16 -61.5(14) . . . . ? S1 C8 C9 C10 178.3(9) . . . . ? S1 C11 C12 Se1 55.9(12) . . . . ? S1 C11 C12 C14 -174.7(9) . . . . ? S1 C11 C17 C18 73.1(14) . . . . ? S1 C11 C17 C22 -108.8(12) . . . . ? O1 S1 C8 C7 7.2(11) . . . . ? O1 S1 C8 C9 -171.7(9) . . . . ? O1 S1 C11 C12 48.2(11) . . . . ? O1 S1 C11 C17 -74.0(9) . . . . ? O2 S1 C8 C7 137.2(10) . . . . ? O2 S1 C8 C9 -41.7(10) . . . . ? O2 S1 C11 C12 -84.2(10) . . . . ? O2 S1 C11 C17 153.5(8) . . . . ? C1 C2 C3 C4 -1(2) . . . . ? C1 C6 C7 C8 175.5(12) . . . . ? C2 C1 C6 C5 0(2) . . . . ? C2 C1 C6 C7 -177.6(13) . . . . ? C2 C3 C4 C5 2(2) . . . . ? C3 C4 C5 C6 -2(2) . . . . ? C3 C4 C5 C10 176.1(13) . . . . ? C4 C5 C6 C1 0.8(18) . . . . ? C4 C5 C6 C7 178.4(12) . . . . ? C4 C5 C10 C9 -176.9(12) . . . . ? C5 C6 C7 C8 -1.9(17) . . . . ? C6 C1 C2 C3 0(2) . . . . ? C6 C5 C10 C9 1.0(19) . . . . ? C6 C7 C8 S1 -176.9(9) . . . . ? C6 C7 C8 C9 2.0(18) . . . . ? C7 C8 C9 C10 -0.6(17) . . . . ? C8 S1 C11 C12 163.1(9) . . . . ? C8 S1 C11 C17 40.9(10) . . . . ? C8 C9 C10 C5 -1.0(19) . . . . ? C10 C5 C6 C1 -177.2(12) . . . . ? C10 C5 C6 C7 0.4(17) . . . . ? C11 S1 C8 C7 -108.2(10) . . . . ? C11 S1 C8 C9 72.9(10) . . . . ? C11 C12 C14 C15 -66.7(17) . . . . ? C11 C12 C14 C16 167.1(12) . . . . ? C11 C17 C18 C19 177.6(12) . . . . ? C11 C17 C22 C21 -178.7(13) . . . . ? C12 C11 C17 C18 -50.2(16) . . . . ? C12 C11 C17 C22 127.8(13) . . . . ? C17 C11 C12 Se1 175.4(8) . . . . ? C17 C11 C12 C14 -55.3(14) . . . . ? C17 C18 C19 C20 2(2) . . . . ? C18 C17 C22 C21 -1(2) . . . . ? C18 C19 C20 C21 -1(2) . . . . ? C19 C20 C21 C22 0(2) . . . . ? C20 C21 C22 C17 1(2) . . . . ? C22 C17 C18 C19 -1(2) . . . . ?