#------------------------------------------------------------------------------ #$Date: 2021-10-16 01:59:07 +0300 (Sat, 16 Oct 2021) $ #$Revision: 269973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708574.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_7708574 loop_ _publ_author_name 'Swaminathan, Srividya' 'Haribabu, Jebiti' 'Mohamed Kasim, Mohamed Subarkhan' 'dasararaju, gayathri' 'Balakrishnan, Nithya' 'Bhuvanesh, Nattamai' 'Echeverria, Cesar' 'Karvembu, R.' _publ_section_title ; Impact of aliphatic acyl and aromatic thioamide substituents on the anticancer activity of Ru(II)-p-cymene complexes carrying acylthiourea ligands -- In vitro and in vivo studies ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02611A _journal_year 2021 _chemical_formula_moiety 'C9 H10 N2 O S' _chemical_formula_sum 'C9 H10 N2 O S' _chemical_formula_weight 194.25 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-09-02 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-09-18 deposited with the CCDC. 2021-10-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.405(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.9321(6) _cell_length_b 22.3757(14) _cell_length_c 8.8529(6) _cell_measurement_reflns_used 9887 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 25.056 _cell_measurement_theta_min 2.383 _cell_volume 1831.7(2) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'APEX 3 (Bruker AXS)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 110.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker QUEST PHOTON-II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0920 _diffrn_reflns_av_unetI/netI 0.0493 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 31733 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.087 _diffrn_reflns_theta_max 25.087 _diffrn_reflns_theta_min 2.202 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.312 _exptl_absorpt_correction_T_max 0.6944 _exptl_absorpt_correction_T_min 0.5437 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1598 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.7830. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.409 _exptl_crystal_description block _exptl_crystal_F_000 816 _exptl_crystal_size_max 0.556 _exptl_crystal_size_mid 0.423 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.303 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.071 _refine_ls_extinction_coef 0.0061(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 3271 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0682 _refine_ls_R_factor_gt 0.0457 _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^)+2.5457P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.0839 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2539 _reflns_number_total 3271 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02611a2.cif _cod_data_source_block svs_acana _cod_database_code 7708574 _shelx_shelxl_version_number 2018/3 _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 0.988 _shelx_estimated_absorpt_t_min 0.846 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: N1B(H1B), N2B(H2B), N2(H2), N1(H1), C2(H2A), C5(H5), C6(H6), C6B(H6B), C2B(H2BA), C3(H3), C4(H4), C3B(H3B), C5B(H5B), C4B(H4B) 2.b Idealised Me refined as rotating group: C9B(H9BA,H9BB,H9BC), C9(H9A,H9B,H9C) ; _shelx_res_file ; TITL svs_acana_a.res in P2(1)/c svs_acana.res created by SHELXL-2018/3 at 10:39:21 on 02-Sep-2021 REM Old TITL SVS_ACANa in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.117, Rweak 0.007, Alpha 0.020 REM 0.511 for 103 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N4 O2 S2 CELL 0.71073 9.9321 22.3757 8.8529 90 111.405 90 ZERR 8 0.0006 0.0014 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 72 80 16 8 8 L.S. 8 PLAN 1 SIZE 0.04 0.423 0.556 TEMP -163.15 CONF acta wpdb -1 list 4 fmap 2 53 MORE -1 HTAB BOND $H REM REM REM WGHT 0.000000 2.545700 EXTI 0.006064 FVAR 0.50589 S1B 5 0.287362 0.384036 0.077670 11.00000 0.01937 0.01242 = 0.01577 -0.00042 0.00051 -0.00218 S1 5 1.193489 0.549200 0.822791 11.00000 0.01513 0.01711 = 0.02412 0.00605 0.00245 -0.00244 O1B 4 0.596072 0.522374 0.400537 11.00000 0.01865 0.01496 = 0.01581 0.00157 -0.00020 -0.00319 O1 4 0.770751 0.445437 0.648245 11.00000 0.01470 0.01815 = 0.02162 0.00482 -0.00133 -0.00280 N1B 3 0.523602 0.408140 0.338914 11.00000 0.01407 0.01056 = 0.01397 -0.00004 0.00083 -0.00279 AFIX 43 H1B 2 0.583250 0.435367 0.398882 11.00000 -1.20000 AFIX 0 N2B 3 0.413945 0.487846 0.176003 11.00000 0.01553 0.00992 = 0.01388 0.00196 0.00073 0.00066 AFIX 43 H2B 2 0.347440 0.499512 0.084073 11.00000 -1.20000 AFIX 0 N2 3 1.006272 0.463761 0.803521 11.00000 0.01232 0.01187 = 0.01347 0.00354 0.00015 0.00051 AFIX 43 H2 2 1.081452 0.448398 0.881279 11.00000 -1.20000 AFIX 0 N1 3 0.910753 0.546165 0.641812 11.00000 0.01253 0.01086 = 0.01442 0.00201 0.00171 -0.00088 AFIX 43 H1 2 0.830790 0.524910 0.604739 11.00000 -1.20000 AFIX 0 C1 1 0.905390 0.605822 0.579890 11.00000 0.01075 0.01113 = 0.01543 0.00241 0.00599 0.00116 C1B 1 0.551853 0.347534 0.392215 11.00000 0.01889 0.01054 = 0.00856 0.00114 0.00308 -0.00047 C8B 1 0.502203 0.532473 0.269403 11.00000 0.01540 0.01363 = 0.01527 -0.00045 0.00775 -0.00043 C8 1 0.883717 0.428484 0.750203 11.00000 0.01770 0.01417 = 0.01127 -0.00261 0.00558 -0.00154 C2 1 0.838341 0.614388 0.414666 11.00000 0.01506 0.01297 = 0.01688 -0.00339 0.00883 -0.00250 AFIX 43 H2A 2 0.805336 0.581114 0.344110 11.00000 -1.20000 AFIX 0 C7 1 1.026395 0.520262 0.750540 11.00000 0.01978 0.01185 = 0.01301 -0.00274 0.00734 -0.00137 C7B 1 0.416988 0.427374 0.208727 11.00000 0.01353 0.01260 = 0.01517 -0.00020 0.00725 0.00086 C5 1 0.938122 0.711025 0.619027 11.00000 0.02124 0.01230 = 0.02009 -0.00285 0.01089 -0.00265 AFIX 43 H5 2 0.973931 0.744183 0.689301 11.00000 -1.20000 AFIX 0 C6 1 0.955166 0.654060 0.682489 11.00000 0.01932 0.01512 = 0.01116 0.00102 0.00555 0.00056 AFIX 43 H6 2 1.000865 0.648022 0.796090 11.00000 -1.20000 AFIX 0 C6B 1 0.452827 0.314717 0.434674 11.00000 0.01645 0.01764 = 0.01752 0.00021 0.00541 -0.00086 AFIX 43 H6B 2 0.361114 0.331205 0.421653 11.00000 -1.20000 AFIX 0 C2B 1 0.685883 0.323810 0.411034 11.00000 0.01812 0.01384 = 0.01421 -0.00121 0.00617 -0.00252 AFIX 43 H2BA 2 0.753607 0.346716 0.382552 11.00000 -1.20000 AFIX 0 C9B 1 0.474448 0.592848 0.192392 11.00000 0.01550 0.01266 = 0.01971 -0.00003 0.00212 -0.00206 AFIX 137 H9BA 2 0.498956 0.623596 0.276987 11.00000 -1.50000 H9BB 2 0.372059 0.596314 0.123274 11.00000 -1.50000 H9BC 2 0.534110 0.598269 0.126361 11.00000 -1.50000 AFIX 0 C3 1 0.819707 0.671907 0.352904 11.00000 0.01749 0.01934 = 0.01113 0.00255 0.00490 0.00037 AFIX 43 H3 2 0.772148 0.678023 0.239577 11.00000 -1.20000 AFIX 0 C4 1 0.869430 0.720463 0.454083 11.00000 0.02164 0.01078 = 0.02408 0.00326 0.01414 0.00051 AFIX 43 H4 2 0.856680 0.759851 0.411088 11.00000 -1.20000 AFIX 0 C3B 1 0.720443 0.266399 0.471734 11.00000 0.01948 0.01906 = 0.01629 -0.00107 0.00396 0.00483 AFIX 43 H3B 2 0.811645 0.249675 0.483510 11.00000 -1.20000 AFIX 0 C9 1 0.901759 0.368239 0.827976 11.00000 0.02072 0.01489 = 0.01902 0.00396 0.00460 -0.00084 AFIX 137 H9A 2 0.883377 0.371011 0.929244 11.00000 -1.50000 H9B 2 1.000655 0.354004 0.851472 11.00000 -1.50000 H9C 2 0.833076 0.340194 0.754214 11.00000 -1.50000 AFIX 0 C5B 1 0.489083 0.257475 0.496455 11.00000 0.02609 0.01848 = 0.01904 0.00184 0.00809 -0.00609 AFIX 43 H5B 2 0.421855 0.234678 0.526063 11.00000 -1.20000 AFIX 0 C4B 1 0.622457 0.233417 0.515185 11.00000 0.03292 0.01110 = 0.01433 0.00053 0.00343 0.00031 AFIX 43 H4B 2 0.646781 0.194253 0.557876 11.00000 -1.20000 AFIX 0 HKLF 4 REM svs_acana_a.res in P2(1)/c REM wR2 = 0.0839, GooF = S = 1.095, Restrained GooF = 1.095 for all data REM R1 = 0.0457 for 2539 Fo > 4sig(Fo) and 0.0682 for all 3271 data REM 238 parameters refined using 0 restraints END WGHT 0.0000 2.5460 REM Instructions for potential hydrogen bonds HTAB N1B O1B HTAB N1B O1 EQIV $1 x-1, y, z-1 HTAB N2B S1_$1 EQIV $2 x+1, y, z+1 HTAB N2 S1B_$2 HTAB N1 O1B HTAB N1 O1 HTAB C2 O1B HTAB C9B S1_$1 EQIV $3 -x+1, -y+1, -z HTAB C9B S1B_$3 HTAB C9 S1B_$2 REM Highest difference peak 0.303, deepest hole -0.323, 1-sigma level 0.071 Q1 1 0.7603 0.3566 0.7831 11.00000 0.05 0.30 ; _shelx_res_checksum 53243 _shelx_hkl_file ; 0 0 1 0.30 1.30 0 0 1 -2.00 2.00 0 0 -1 0.60 1.00 0 0 1 -0.70 1.10 0 0 -1 -0.30 1.20 0 0 -1 0.00 1.00 0 0 -2 472.25 29.60 0 0 2 472.45 27.70 0 0 -2 449.36 28.40 0 0 -2 473.45 28.30 0 0 2 522.75 30.00 0 0 2 489.35 28.20 0 0 -2 526.25 28.00 0 0 -3 -3.50 5.90 0 0 -3 1.10 3.90 0 0 -3 -0.70 3.80 0 0 3 0.30 3.10 0 0 3 -0.40 2.70 0 0 -3 1.50 3.20 0 0 3 -2.30 3.30 0 0 -4 1051.19 59.29 0 0 4 1063.99 57.79 0 0 4 1031.20 58.09 0 0 -4 973.70 62.09 0 0 -4 923.71 59.59 0 0 4 1083.09 58.99 0 0 -4 1060.59 58.09 0 0 -4 945.51 58.89 0 0 5 6.20 7.80 0 0 -5 2.30 6.70 0 0 5 5.20 5.50 0 0 -5 -5.50 11.10 0 0 5 3.40 4.30 0 0 -5 -7.00 5.50 0 0 -5 1.40 8.20 0 0 -5 -7.40 7.30 0 0 -6 9.10 8.80 0 0 -6 27.30 15.70 0 0 -6 2.70 11.40 0 0 6 -3.90 8.60 0 0 -6 -0.60 7.80 0 0 6 -3.00 5.70 0 0 -6 -8.10 9.70 0 0 6 -3.10 6.70 0 0 -7 2.30 16.30 0 0 -7 -17.00 9.90 0 0 -7 1.30 19.70 0 0 7 2.50 7.00 0 0 7 -11.90 12.20 0 0 -7 -18.40 9.40 0 0 7 -1.40 8.50 0 0 -8 239.08 31.20 0 0 -8 224.78 44.70 0 0 -8 181.48 44.20 0 0 -8 233.38 27.40 0 0 8 226.48 27.70 0 0 8 202.38 22.70 0 0 9 2.50 15.00 0 0 9 -9.20 9.60 0 0 -9 4.80 16.80 0 0 -9 -22.70 14.10 0 1 1 347.27 19.70 0 1 -1 343.37 19.80 0 1 -1 334.27 20.80 0 1 -1 376.26 20.30 0 -1 -1 361.46 19.80 0 -1 -1 367.16 19.30 0 -1 -1 364.36 19.40 0 -1 1 363.06 20.10 0 -1 1 361.26 19.90 0 -1 -1 354.16 21.70 0 -1 1 350.66 19.70 0 1 -2 298.87 18.40 0 1 2 302.67 18.60 0 1 2 302.67 17.60 0 1 2 321.67 18.20 0 1 -2 297.27 19.40 0 1 -2 302.07 19.00 0 1 -2 292.47 20.00 0 -1 -2 291.67 18.40 0 -1 -2 304.17 21.30 0 -1 2 293.87 18.40 0 -1 -2 283.37 18.10 0 -1 2 311.47 18.90 0 -1 2 281.57 19.30 0 -1 2 296.47 19.60 0 -1 -2 248.98 19.10 0 -1 -2 302.67 18.00 0 1 3 114.89 9.80 0 1 -3 95.39 13.00 0 1 -3 120.99 12.40 0 1 -3 115.19 13.40 0 1 3 119.49 11.00 0 1 3 116.29 10.60 0 1 -3 108.49 10.30 0 -1 -3 89.29 14.30 0 -1 -3 97.79 12.70 0 -1 -3 105.59 11.00 0 -1 3 121.79 11.20 0 -1 3 112.09 11.20 0 -1 -3 118.99 10.30 0 -1 -3 103.29 11.00 0 1 -4 56.99 15.00 0 1 -4 64.09 9.90 0 1 -4 67.09 11.40 0 1 4 76.69 9.20 0 1 4 90.19 10.90 0 1 4 71.69 10.40 0 1 -4 61.99 12.60 0 1 -4 60.49 14.00 0 -1 4 81.59 10.90 0 -1 4 72.79 10.60 0 -1 -4 45.40 11.80 0 -1 -4 57.29 16.10 0 -1 4 62.09 11.00 0 -1 -4 70.39 11.10 0 -1 -4 59.39 11.70 0 -1 -4 61.49 9.00 0 1 -5 1152.28 77.59 0 1 -5 1291.17 76.49 0 1 -5 1424.16 75.59 0 1 5 1433.66 75.99 0 1 5 1373.96 72.79 0 1 5 1304.67 74.19 0 1 -5 1166.98 74.19 0 -1 5 1373.76 75.99 0 -1 -5 1433.46 74.99 0 -1 -5 1205.28 75.59 0 -1 5 1377.26 74.99 0 -1 5 1260.37 74.59 0 -1 -5 1262.37 76.19 0 -1 -5 1257.37 80.49 0 1 6 25.90 9.70 0 1 -6 28.50 9.60 0 1 -6 17.70 14.00 0 1 -6 21.30 13.90 0 1 6 20.60 8.20 0 1 6 32.70 10.70 0 1 -6 11.60 10.60 0 -1 -6 26.50 9.00 0 -1 -6 19.90 12.60 0 -1 -6 31.40 16.30 0 -1 -6 19.30 11.60 0 -1 6 20.00 10.60 0 -1 -6 16.40 10.00 0 -1 6 12.50 7.80 0 -1 6 30.80 12.10 0 1 -7 260.17 25.90 0 1 7 216.68 29.50 0 1 -7 205.98 24.50 0 1 -7 198.38 35.40 0 1 -7 217.78 38.00 0 1 7 244.48 25.20 0 1 7 261.97 21.50 0 -1 7 188.18 26.60 0 -1 -7 161.28 32.50 0 -1 -7 257.07 40.70 0 -1 -7 222.68 27.50 0 -1 7 259.37 23.40 0 -1 -7 273.47 26.00 0 -1 7 259.27 26.90 0 1 -8 27.00 22.50 0 1 -8 12.00 23.40 0 1 8 7.80 11.40 0 1 8 -7.90 7.80 0 1 -8 15.90 12.60 0 -1 -8 1.80 12.90 0 -1 8 -8.60 8.10 0 -1 -8 0.90 13.10 0 -1 -8 26.70 22.00 0 -1 -8 21.30 27.00 0 -1 8 -11.00 10.50 0 1 -9 95.19 26.00 0 1 9 111.39 28.90 0 1 9 127.49 20.90 0 -1 9 73.99 20.40 0 -1 -9 87.19 26.90 0 -1 9 73.49 20.30 0 -1 -9 51.39 40.30 0 2 1 552.54 29.70 0 2 -1 559.94 30.10 0 2 -1 562.04 30.10 0 -2 -1 570.44 29.40 0 -2 -1 540.65 29.00 0 -2 1 539.85 30.10 0 -2 1 554.44 30.10 0 -2 1 545.65 29.00 0 -2 -1 552.74 29.80 0 2 -2 7509.55 390.16 0 2 2 7985.30 389.96 0 2 -2 7478.55 393.36 0 2 -2 7669.73 391.26 0 2 2 7825.72 389.46 0 2 2 7247.38 391.56 0 -2 -2 7637.34 389.86 0 -2 2 8217.58 390.86 0 -2 2 7864.61 391.56 0 -2 -2 8103.59 391.06 0 -2 -2 8308.27 394.86 0 -2 2 7574.04 393.06 0 -2 2 7432.16 390.86 0 -2 -2 7754.42 389.86 0 -2 -2 7016.30 392.06 0 2 -3 1613.34 94.69 0 2 3 1863.81 94.99 0 2 -3 1806.32 94.99 0 2 -3 1852.71 96.09 0 2 3 1718.83 93.69 0 2 -3 1698.83 97.89 0 2 3 1883.41 93.19 0 -2 3 1964.80 96.19 0 -2 -3 1870.91 94.09 0 -2 -3 1804.22 99.49 0 -2 3 1842.82 95.79 0 -2 -3 1697.83 94.89 0 -2 3 1748.33 97.29 0 -2 -3 1622.54 96.29 0 -2 -3 1719.83 94.09 0 -2 3 1751.52 94.99 0 2 -4 387.06 27.60 0 2 4 388.56 23.60 0 2 4 370.56 25.30 0 2 -4 352.16 27.50 0 2 -4 340.87 29.20 0 2 4 398.66 25.80 0 2 -4 378.56 25.70 0 -2 -4 373.86 26.60 0 -2 -4 352.46 24.40 0 -2 4 399.16 26.50 0 -2 -4 344.77 26.90 0 -2 4 361.96 26.10 0 -2 -4 330.37 25.50 0 -2 4 371.46 27.00 0 2 -5 20.20 7.60 0 2 5 16.40 6.80 0 2 -5 23.20 9.20 0 2 5 15.40 6.30 0 2 -5 19.60 10.40 0 2 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108.29 11.40 0 -14 -3 108.59 10.20 0 -14 3 105.19 39.90 0 -14 -3 99.29 19.00 0 -14 3 80.59 18.50 0 -14 -3 82.99 18.70 0 -14 -3 100.29 10.40 0 -14 3 114.39 14.30 0 14 4 16.70 12.70 0 14 -4 44.40 14.20 0 14 -4 27.90 10.70 0 14 -4 51.39 16.60 0 -14 4 41.80 14.30 0 -14 4 32.50 27.20 0 -14 4 72.99 27.70 0 -14 -4 45.30 7.60 0 -14 -4 47.60 19.70 0 -14 -4 50.09 15.50 0 -14 4 53.59 16.10 0 -14 4 20.50 12.40 0 14 5 4.80 7.20 0 14 -5 -9.30 8.60 0 14 5 6.20 13.20 0 -14 -5 18.50 13.80 0 -14 -5 0.40 7.00 0 -14 -5 6.20 9.50 0 -14 5 -1.80 17.30 0 -14 5 -0.10 10.80 0 -14 5 10.10 7.80 0 14 6 59.39 12.70 0 14 -6 105.09 22.60 0 14 6 98.29 19.40 0 14 6 34.10 17.40 0 -14 -6 102.59 23.20 0 -14 -6 33.80 18.80 0 -14 -6 61.69 11.90 0 14 7 20.10 11.90 0 14 7 -4.40 17.30 0 14 -7 1.20 14.30 0 -14 -7 8.60 11.40 0 -14 7 1.70 24.50 0 -14 -7 -8.50 18.50 0 -14 7 17.40 18.10 0 -14 -7 6.10 18.00 0 14 8 96.19 27.90 0 14 -8 80.99 22.70 0 14 8 115.29 37.20 0 -14 8 113.49 36.40 0 -14 -8 125.59 38.40 0 15 0 3.70 3.80 0 15 0 4.70 13.10 0 15 0 9.80 9.40 0 -15 0 0.50 4.70 0 -15 0 -10.00 5.80 0 -15 0 1.10 5.90 0 -15 0 7.80 16.20 0 -15 0 -1.10 6.20 0 15 1 254.57 32.40 0 15 -1 236.48 18.00 0 15 -1 243.18 34.10 0 15 -1 174.28 23.10 0 15 -1 231.68 20.10 0 -15 1 223.48 20.90 0 -15 -1 240.28 17.70 0 -15 1 251.17 18.30 0 -15 -1 225.88 19.30 0 -15 1 207.88 19.90 0 -15 1 239.08 39.40 0 -15 -1 230.48 33.30 0 -15 -1 235.18 20.30 0 -15 -1 230.88 22.20 0 15 2 446.16 45.60 0 15 -2 458.95 50.09 0 15 -2 541.75 35.70 0 15 -2 513.45 34.80 0 -15 2 551.74 37.20 0 -15 2 500.55 57.59 0 -15 -2 576.04 47.40 0 -15 -2 552.24 40.10 0 -15 -2 534.35 31.20 0 -15 -2 550.94 35.20 0 -15 2 552.44 37.10 0 -15 2 602.74 32.90 0 -15 -2 500.15 36.60 0 15 3 22.10 7.60 0 15 -3 16.90 8.90 0 15 3 15.20 14.20 0 15 -3 30.40 8.90 0 15 -3 56.89 14.80 0 -15 3 24.40 12.70 0 -15 -3 25.80 12.70 0 -15 -3 41.30 8.60 0 -15 3 49.50 27.10 0 -15 -3 54.79 16.00 0 -15 3 22.80 9.00 0 -15 -3 23.70 12.20 0 -15 -3 24.80 5.60 0 -15 3 28.90 9.30 0 15 -4 36.90 12.50 0 15 4 75.39 24.80 0 15 4 87.89 14.20 0 15 -4 91.19 16.40 0 15 -4 54.89 17.90 0 -15 4 95.99 30.70 0 -15 -4 70.29 20.60 0 -15 4 59.99 17.10 0 -15 -4 62.39 9.10 0 -15 -4 66.29 13.20 0 -15 4 34.90 15.40 0 -15 -4 54.59 15.30 0 15 5 -2.00 14.60 0 15 -5 8.60 12.20 0 15 5 11.10 9.80 0 -15 -5 5.10 10.30 0 -15 -5 13.40 7.40 0 -15 5 -1.90 10.20 0 -15 5 14.10 8.50 0 -15 -5 6.00 5.00 0 -15 -5 19.90 16.90 0 -15 5 21.80 20.20 0 15 6 4.00 10.30 0 15 -6 5.70 13.40 0 15 6 2.20 16.60 0 -15 -6 17.10 13.30 0 -15 -6 4.60 17.60 0 -15 6 -11.20 20.30 0 -15 -6 1.00 8.30 0 -15 6 -8.10 14.00 0 15 -7 -6.00 14.90 0 15 7 -6.30 10.80 0 15 7 -5.60 17.60 0 -15 -7 6.00 12.00 0 -15 7 18.00 25.20 0 -15 7 -8.80 16.80 0 15 8 -2.60 15.10 0 15 -8 12.70 18.40 0 15 8 12.30 22.00 0 -15 -8 24.50 25.30 0 -15 8 -15.40 22.30 0 16 0 0.20 9.80 0 16 0 22.40 15.00 0 16 0 8.60 4.40 0 -16 0 0.50 7.00 0 -16 0 4.30 5.70 0 -16 0 3.10 18.60 0 -16 0 7.30 7.60 0 -16 0 4.20 6.70 0 16 -1 69.39 14.00 0 16 -1 87.09 29.20 0 16 1 77.29 26.60 0 16 -1 73.99 9.90 0 16 -1 55.09 15.50 0 -16 -1 73.79 15.30 0 -16 -1 114.99 30.70 0 -16 1 86.99 11.20 0 -16 1 68.39 12.90 0 -16 1 69.69 15.60 0 -16 -1 45.90 11.20 0 -16 1 68.19 27.30 0 -16 -1 82.49 12.20 0 -16 -1 61.49 15.30 0 16 -2 123.69 17.50 0 16 -2 177.18 17.00 0 16 -2 122.59 32.70 0 16 -2 100.89 17.60 0 16 2 108.99 30.00 0 -16 -2 133.79 15.50 0 -16 2 163.88 19.80 0 -16 -2 127.69 20.50 0 -16 -2 125.59 13.30 0 -16 -2 162.28 33.20 0 -16 -2 144.49 19.10 0 -16 2 154.98 18.30 0 -16 2 166.08 13.70 0 -16 -2 145.09 11.90 0 -16 2 183.18 42.50 0 16 -3 407.76 30.40 0 16 -3 399.26 31.20 0 16 3 291.07 42.30 0 -16 3 387.06 33.50 0 -16 -3 381.26 38.50 0 -16 -3 410.56 34.50 0 -16 -3 378.86 24.60 0 -16 -3 403.26 24.00 0 -16 3 369.26 31.70 0 -16 3 417.36 26.10 0 16 -4 3.40 8.10 0 16 -4 4.50 9.70 0 16 4 4.00 6.50 0 -16 4 7.70 9.50 0 -16 4 18.40 18.00 0 -16 -4 -3.10 11.80 0 -16 -4 0.70 4.70 0 -16 -4 1.20 5.80 0 -16 -4 -19.20 12.00 0 16 -5 90.89 20.30 0 16 5 55.59 17.10 0 16 5 60.49 25.00 0 -16 -5 37.80 14.40 0 -16 5 35.50 13.10 0 -16 5 70.19 16.00 0 -16 -5 59.19 20.10 0 -16 -5 73.89 10.80 0 -16 5 24.20 25.00 0 16 -6 12.20 13.80 0 16 6 5.10 10.70 0 16 6 11.80 16.20 0 -16 6 4.80 14.90 0 -16 -6 14.20 14.80 0 -16 -6 3.40 15.20 0 -16 6 -14.20 23.30 0 -16 -6 9.90 9.40 0 16 -7 31.30 17.20 0 16 7 17.80 13.70 0 16 7 -20.50 20.10 0 -16 7 38.70 19.40 0 -16 7 11.10 28.20 0 -16 -7 25.90 22.90 0 17 0 -6.50 11.50 0 17 0 4.30 4.70 0 -17 0 0.80 8.00 0 -17 0 0.70 5.70 0 -17 0 0.70 7.70 0 -17 0 -2.60 6.30 0 -17 0 2.60 19.80 0 17 -1 132.99 33.60 0 17 1 159.28 32.20 0 17 -1 99.39 12.20 0 17 -1 68.99 20.70 0 -17 1 109.99 14.00 0 -17 -1 113.19 14.30 0 -17 1 101.49 14.00 0 -17 -1 118.89 32.60 0 -17 -1 113.99 18.40 0 -17 1 103.69 38.60 0 -17 1 119.29 17.40 0 -17 -1 85.99 16.30 0 17 -2 17.20 8.20 0 17 -2 -12.00 17.50 0 17 2 7.90 16.30 0 17 -2 38.60 12.60 0 17 -2 9.50 11.10 0 -17 -2 10.20 6.20 0 -17 2 17.10 10.60 0 -17 -2 14.40 5.00 0 -17 -2 18.60 19.00 0 -17 -2 -2.40 9.80 0 -17 2 23.80 8.50 0 -17 2 43.70 13.70 0 -17 -2 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494.85 33.10 0 18 -1 22.40 12.60 0 18 1 27.90 15.50 0 18 -1 30.40 10.10 0 18 -1 34.60 18.90 0 -18 -1 32.40 11.00 0 -18 1 53.09 12.40 0 -18 -1 25.30 8.90 0 -18 1 33.60 11.50 0 -18 -1 14.40 7.40 0 -18 -1 41.80 22.40 0 -18 1 24.40 9.00 0 18 -2 107.49 22.20 0 18 -2 179.28 18.50 0 18 -2 114.49 38.60 0 18 2 202.98 36.50 0 -18 2 140.19 25.00 0 -18 -2 176.78 23.70 0 -18 2 184.28 16.70 0 -18 2 182.98 20.60 0 -18 -2 151.98 16.30 0 -18 -2 118.09 34.10 0 -18 -2 156.48 13.80 0 -18 -2 160.08 17.40 0 18 -3 2.90 9.60 0 18 3 8.70 19.20 0 18 -3 10.90 11.10 0 -18 3 -3.70 5.90 0 -18 3 8.30 14.60 0 -18 -3 -8.70 11.40 0 -18 3 2.60 10.10 0 -18 -3 -4.10 5.90 0 -18 -3 0.90 18.00 0 18 4 220.78 41.20 0 18 -4 285.77 29.10 0 -18 -4 300.47 19.90 0 -18 -4 283.17 18.70 0 -18 -4 229.68 34.10 0 -18 4 326.97 46.60 0 -18 -4 304.87 36.30 0 -18 4 273.77 23.40 0 18 5 374.16 35.70 0 18 -5 429.26 37.40 0 -18 5 335.47 52.89 0 -18 -5 442.36 45.80 0 -18 -5 395.86 24.50 0 -18 -5 457.75 25.90 0 -18 5 375.86 30.40 0 -18 5 387.36 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4 154.18 26.80 0 -20 -4 118.79 13.30 0 -20 4 146.49 18.60 0 20 -5 7.40 14.20 0 20 5 31.80 25.10 0 -20 5 -11.30 14.80 0 -20 5 -24.70 28.90 0 20 6 366.66 70.99 0 20 -6 547.65 50.49 0 20 6 468.95 44.10 0 -20 6 391.16 48.00 0 -20 -6 527.85 56.09 0 -20 6 450.75 67.49 0 21 0 -4.40 5.70 0 -21 0 9.90 12.60 0 -21 0 -11.40 7.90 0 -21 0 6.20 9.30 0 21 -1 6.30 23.40 0 21 -1 7.30 7.40 0 21 1 -14.30 21.00 0 -21 1 -9.60 14.40 0 -21 1 0.90 8.90 0 -21 -1 -1.30 10.60 0 -21 1 8.90 9.70 0 -21 -1 5.70 11.80 0 -21 -1 5.60 9.00 0 -21 -1 -3.30 6.70 0 21 -2 148.89 20.10 0 21 -2 171.38 49.30 0 -21 -2 129.99 24.70 0 -21 2 164.98 31.30 0 -21 -2 110.69 19.60 0 -21 2 159.88 17.80 0 -21 -2 153.28 14.90 0 -21 2 136.89 23.00 0 21 -3 157.58 20.40 0 -21 -3 96.89 28.00 0 -21 -3 141.79 17.70 0 -21 3 129.59 17.90 0 -21 3 91.19 24.70 0 -21 -3 126.49 16.70 0 -21 3 212.98 46.60 0 21 4 12.30 25.30 0 21 -4 15.30 12.80 0 -21 -4 -2.10 17.80 0 -21 -4 15.30 10.50 0 -21 4 21.40 11.30 0 -21 4 -9.30 26.10 0 -21 4 19.30 15.20 0 21 -5 61.29 19.50 0 21 5 51.39 29.40 0 -21 5 99.19 30.40 0 -21 5 3.00 30.80 0 -21 -5 62.59 26.00 0 21 6 -15.00 29.40 0 21 6 -2.60 15.20 0 21 -6 -20.80 18.00 0 -21 -6 -19.00 25.10 0 -21 6 -10.90 32.50 0 22 0 5.20 6.10 0 -22 0 6.40 14.60 0 -22 0 -6.90 8.80 0 -22 0 3.70 9.00 0 22 -1 219.38 20.80 0 22 1 112.89 48.40 0 22 -1 258.57 53.39 0 -22 -1 253.17 23.70 0 -22 1 221.18 23.80 0 -22 1 191.78 33.10 0 -22 1 229.48 26.70 0 -22 -1 211.18 20.00 0 -22 -1 259.17 27.40 0 22 -2 23.50 11.30 0 22 -2 0.20 28.40 0 22 2 66.99 27.60 0 -22 -2 61.49 14.40 0 -22 -2 48.80 11.70 0 -22 2 80.89 15.10 0 -22 -2 78.39 23.80 0 -22 2 34.40 13.30 0 22 3 52.99 27.20 0 -22 3 19.60 10.00 0 -22 3 115.29 48.30 0 -22 -3 65.29 26.40 0 -22 3 19.20 13.30 0 -22 -3 32.30 10.90 0 22 -4 18.60 15.40 0 22 4 16.50 27.20 0 -22 4 -6.20 28.90 0 -22 -4 20.60 20.00 0 -22 4 20.40 16.30 0 -22 4 9.30 12.00 0 -22 -4 -5.10 10.20 0 22 5 -21.70 28.90 0 22 -5 30.00 17.30 0 -22 5 13.40 18.40 0 -22 -5 -8.50 11.70 0 -22 5 -26.40 31.70 0 -22 -5 0.90 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3 6 5.10 5.70 2 3 -6 5.10 6.70 2 3 -6 1.40 9.20 2 3 -6 17.80 14.90 2 3 -6 18.00 8.40 -2 3 6 -4.90 7.20 -2 3 6 3.60 5.60 2 -3 -6 -0.90 7.40 -2 -3 6 1.20 7.00 2 -3 -6 13.20 11.70 2 -3 -6 4.90 5.70 -2 -3 6 -10.90 8.50 2 -3 -6 9.70 6.00 -2 -3 6 -3.30 6.70 -2 3 5 10.40 9.20 2 3 -5 33.20 8.80 -2 3 5 32.30 7.80 2 3 -5 16.50 8.10 2 3 -5 18.40 5.10 2 3 -5 21.90 11.30 2 3 -5 26.80 10.00 -2 3 5 16.20 7.30 -2 3 5 35.00 7.70 2 -3 -5 23.70 7.60 2 -3 -5 21.00 7.60 -2 -3 5 13.90 8.40 -2 -3 5 17.40 7.80 2 -3 -5 34.00 7.70 -2 -3 5 39.90 8.50 2 -3 -5 24.10 9.30 2 3 -4 592.34 30.90 -2 3 4 581.14 33.40 2 3 -4 572.94 35.00 -2 3 4 567.04 33.70 2 3 -4 526.65 40.40 -2 3 4 612.24 35.50 2 3 -4 578.94 34.80 2 -3 -4 594.84 33.00 2 -3 -4 540.15 36.30 2 -3 -4 587.44 34.50 -2 -3 4 549.15 35.20 2 -3 -4 557.64 36.80 -2 -3 4 589.84 34.70 -2 -3 4 575.04 39.50 -2 3 3 328.47 20.50 2 3 -3 359.66 22.10 -2 3 3 375.46 22.80 -2 3 3 333.67 20.10 -2 3 3 321.37 23.00 2 3 -3 349.96 19.60 2 3 -3 281.47 28.20 2 3 -3 342.77 20.80 -2 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2054.29 103.19 2 -3 0 2015.60 104.79 2 -3 0 2065.89 104.39 -2 -3 0 1891.81 104.09 2 -3 0 1946.91 103.49 -2 -3 0 1952.50 103.89 -2 3 -1 777.32 43.20 2 3 1 773.62 41.90 -2 3 -1 739.93 43.30 -2 3 -1 774.22 42.80 2 3 1 703.93 47.10 2 3 1 777.02 41.60 -2 3 -1 696.63 44.30 2 -3 1 762.62 43.20 2 -3 1 741.73 43.60 -2 -3 -1 752.22 40.10 -2 -3 -1 746.93 42.20 2 -3 1 823.22 43.20 -2 -3 -1 716.63 41.80 -2 -3 -1 756.22 39.70 -2 3 -2 1888.21 103.39 2 3 2 1967.20 101.09 -2 3 -2 1964.30 102.49 2 3 2 1971.10 108.79 -2 3 -2 1830.52 104.49 -2 3 -2 2036.30 103.49 2 3 2 1936.81 101.79 -2 -3 -2 1918.71 101.59 -2 -3 -2 1849.42 111.99 2 -3 2 1986.80 102.49 -2 -3 -2 1693.33 103.39 2 -3 2 1908.01 103.19 2 -3 2 1851.01 103.69 2 3 3 356.16 19.80 -2 3 -3 392.96 28.50 -2 3 -3 372.16 25.90 -2 3 -3 331.47 29.90 2 3 3 396.66 25.80 2 3 3 328.97 31.60 2 3 3 365.96 24.70 2 -3 3 329.97 28.20 2 -3 3 366.36 26.70 2 -3 3 340.37 26.80 2 -3 3 321.47 28.10 -2 -3 -3 334.67 26.20 -2 -3 -3 336.87 20.70 2 -3 3 352.06 29.50 -2 -3 -3 381.06 25.20 -2 -3 -3 378.76 35.70 2 3 4 -2.00 11.40 -2 3 -4 1.00 8.90 -2 3 -4 11.20 9.00 2 3 4 2.90 2.70 2 3 4 6.40 4.40 -2 3 -4 15.30 7.30 -2 -3 -4 5.80 5.10 2 -3 4 3.20 6.60 2 -3 4 3.80 6.40 2 -3 4 4.70 10.50 2 -3 4 -0.50 8.50 -2 -3 -4 -5.60 5.50 -2 -3 -4 14.70 15.50 -2 -3 -4 0.80 8.10 2 -3 4 -3.60 10.60 2 3 5 203.68 31.00 2 3 5 156.78 20.80 -2 3 -5 140.09 25.40 2 3 5 189.98 13.40 2 3 5 166.78 19.30 -2 3 -5 157.48 20.30 -2 3 -5 142.09 25.50 -2 -3 -5 154.78 19.30 2 -3 5 168.38 23.30 2 -3 5 173.58 28.30 -2 -3 -5 189.68 20.70 2 -3 5 179.58 18.70 -2 -3 -5 200.38 26.80 -2 -3 -5 137.99 35.00 2 -3 5 233.48 22.30 2 -3 5 169.68 28.80 2 3 6 49.40 15.10 -2 3 -6 37.80 17.30 2 3 6 51.29 8.80 -2 3 -6 68.89 17.50 2 3 6 57.59 16.70 -2 -3 -6 82.39 17.70 2 -3 6 33.20 19.30 2 -3 6 53.59 15.00 -2 -3 -6 40.60 16.10 2 -3 6 41.20 19.30 -2 -3 -6 35.50 24.10 2 -3 6 90.69 18.80 2 3 7 3.30 11.30 2 3 7 -2.30 5.50 -2 3 -7 -7.90 20.00 -2 3 -7 10.50 13.30 -2 -3 -7 0.20 17.00 2 -3 7 13.80 8.50 -2 -3 -7 15.20 13.80 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205.98 31.80 2 4 -6 218.08 20.20 -2 4 6 215.28 19.30 2 4 -6 191.78 23.10 2 4 -6 192.28 20.50 2 -4 -6 165.08 21.10 -2 -4 6 230.18 21.50 -2 -4 6 203.68 23.10 2 -4 -6 190.48 19.20 2 -4 -6 198.78 18.20 -2 -4 6 227.88 24.10 -2 4 5 132.49 13.40 2 4 -5 128.29 8.90 2 4 -5 147.39 14.50 2 4 -5 118.79 13.70 -2 4 5 140.89 13.70 -2 4 5 121.99 12.30 2 4 -5 121.89 22.90 2 4 -5 103.69 14.50 2 -4 -5 126.99 15.20 2 -4 -5 105.59 16.20 -2 -4 5 137.39 14.50 -2 -4 5 125.09 16.40 -2 -4 5 131.69 18.40 2 -4 -5 117.99 13.20 2 -4 -5 123.69 11.80 -2 4 4 564.74 34.40 -2 4 4 498.35 38.00 2 4 -4 528.25 42.50 2 4 -4 644.04 37.50 2 4 -4 608.94 36.60 2 4 -4 628.74 32.30 -2 4 4 639.24 35.90 -2 4 4 652.43 37.50 2 -4 -4 620.24 37.10 -2 -4 4 618.34 37.80 -2 -4 4 617.84 42.20 2 -4 -4 629.44 38.60 -2 -4 4 654.33 37.00 2 -4 -4 595.94 36.50 2 4 -3 6.30 3.60 -2 4 3 7.60 5.10 2 4 -3 5.50 2.60 -2 4 3 6.00 2.50 -2 4 3 6.60 2.70 2 4 -3 13.10 8.40 2 4 -3 4.60 2.90 -2 4 3 2.20 3.00 -2 -4 3 8.00 6.00 -2 -4 3 5.50 1.80 2 -4 -3 4.50 3.80 -2 -4 3 4.90 4.60 2 -4 -3 6.70 3.20 2 -4 -3 1.60 2.60 2 -4 -3 6.50 2.40 -2 -4 3 4.10 3.30 2 4 -2 29.40 6.70 2 4 -2 28.60 5.10 2 4 -2 29.50 3.60 -2 4 2 29.00 3.10 -2 4 2 30.10 5.70 -2 4 2 26.70 4.50 -2 4 2 31.40 3.30 2 4 -2 26.10 10.20 -2 4 2 27.90 6.30 2 -4 -2 33.40 5.10 -2 -4 2 28.30 4.10 -2 -4 2 17.50 6.30 2 -4 -2 21.90 4.30 2 -4 -2 21.30 5.50 -2 -4 2 30.70 5.90 -2 -4 2 23.30 4.90 -2 4 1 561.54 29.60 -2 4 1 490.15 27.80 -2 4 1 483.95 32.60 2 4 -1 450.95 31.30 -2 4 1 525.55 28.40 2 4 -1 528.55 30.10 2 4 -1 463.35 32.50 -2 -4 1 514.35 27.60 -2 -4 1 512.95 29.20 -2 -4 1 527.95 27.40 2 -4 -1 577.04 30.90 2 -4 -1 535.45 27.60 2 -4 -1 537.25 30.50 -2 -4 1 526.05 31.60 2 -4 -1 501.05 28.50 -2 -4 1 490.65 32.50 -2 4 0 443.96 26.70 2 4 0 467.55 26.00 2 4 0 496.15 26.80 -2 4 0 507.55 27.10 -2 4 0 390.26 30.30 -2 4 0 483.35 26.90 2 -4 0 475.55 26.90 -2 -4 0 475.95 26.20 2 -4 0 469.05 28.90 -2 -4 0 445.66 28.50 -2 -4 0 437.76 31.40 -2 4 -1 733.63 39.50 -2 4 -1 567.74 43.40 -2 4 -1 692.33 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18.20 10 -8 -7 17.00 21.00 -10 -8 7 16.40 21.30 -10 -8 7 2.90 15.40 -10 8 6 108.69 34.90 10 8 -6 109.59 40.20 -10 8 6 108.79 21.80 10 -8 -6 81.49 25.80 10 -8 -6 72.59 18.50 -10 -8 6 67.29 17.80 -10 -8 6 123.19 31.00 -10 8 5 128.99 32.70 -10 8 5 67.19 21.50 10 -8 -5 68.49 26.60 -10 -8 5 47.20 15.20 -10 -8 5 79.69 29.90 10 -8 -5 77.19 19.30 -10 8 4 -2.60 17.80 10 8 -4 -2.10 24.70 10 -8 -4 93.89 37.20 -10 -8 4 32.30 15.80 10 -8 -4 9.00 11.00 -10 -8 4 33.60 13.80 -10 8 3 -6.60 17.90 -10 -8 3 -14.70 13.00 -10 -8 3 -4.80 11.80 10 -8 -3 -23.20 21.00 10 8 -2 5.20 25.00 -10 8 2 10.80 21.60 10 8 -2 -6.00 27.10 10 8 -2 22.60 6.90 -10 8 2 33.60 17.10 -10 8 2 10.60 14.60 -10 -8 2 18.10 11.20 -10 -8 2 18.30 15.10 10 -8 -2 -9.70 23.40 10 -8 -2 75.29 23.60 10 8 -1 193.38 51.19 -10 8 1 95.99 24.00 -10 -8 1 149.39 20.00 -10 -8 1 127.69 28.50 10 -8 -1 177.68 29.10 10 -8 -1 67.69 30.40 10 8 0 12.40 10.00 -10 8 0 1.50 19.40 -10 8 0 22.90 25.40 10 8 0 32.30 34.60 10 -8 0 -13.50 15.50 -10 -8 0 -34.10 17.80 10 -8 0 25.10 29.60 -10 8 -1 12.10 29.40 10 8 1 -16.60 10.80 -10 8 -1 13.70 21.60 10 8 1 28.90 37.10 -10 -8 -1 -7.00 21.10 10 -8 1 -26.70 31.30 -10 9 7 6.10 22.10 -10 9 7 -13.40 12.30 10 9 -7 12.80 27.20 -10 -9 7 0.10 15.80 -10 -9 7 -23.70 19.70 10 -9 -7 11.00 23.10 -10 9 6 35.10 21.50 -10 9 6 -8.00 12.40 -10 -9 6 -20.90 13.10 10 -9 -6 12.00 22.30 -10 -9 6 -7.90 17.60 10 -9 -6 15.10 10.40 -10 9 5 186.98 26.60 -10 9 5 151.98 36.40 10 -9 -5 89.79 23.10 -10 -9 5 195.78 35.20 -10 -9 5 137.49 25.50 10 -9 -5 108.19 27.70 -10 9 4 5.60 21.40 -10 9 4 80.09 23.90 10 9 -4 17.90 24.10 -10 -9 4 -18.90 14.90 10 -9 -4 47.70 25.30 -10 -9 4 16.60 15.00 -10 9 3 31.90 22.80 10 9 -3 -9.20 25.40 -10 -9 3 12.20 14.80 10 -9 -3 -2.40 23.70 10 -9 -3 23.10 11.60 -10 -9 3 19.60 12.80 -10 9 2 1.40 22.50 -10 9 2 -12.90 17.30 10 9 -2 7.20 6.30 10 9 -2 25.90 26.90 -10 -9 2 1.90 14.40 -10 -9 2 1.00 11.10 10 -9 -2 -27.60 23.80 10 -9 -2 1.80 12.50 10 9 -1 107.09 16.60 -10 9 1 82.29 31.40 -10 9 1 63.69 21.80 10 -9 -1 117.59 47.90 -10 -9 1 100.59 20.10 -10 9 0 -6.70 18.10 -10 9 0 -6.10 25.40 10 9 0 74.79 37.30 10 9 0 9.10 10.10 10 -9 0 16.90 18.50 10 -9 0 23.70 29.20 -10 -9 0 6.30 19.50 -10 10 7 34.90 25.00 10 -10 -7 36.40 23.00 -10 -10 7 1.30 22.00 -10 10 6 116.19 26.00 10 10 -6 135.39 44.30 -10 10 6 154.88 38.80 -10 -10 6 153.48 27.40 10 -10 -6 191.38 24.50 10 -10 -6 88.09 26.80 -10 -10 6 129.89 35.60 10 10 -5 5.00 23.30 -10 10 5 4.30 13.90 -10 10 5 4.80 21.20 10 -10 -5 10.60 12.00 10 -10 -5 49.00 27.00 -10 -10 5 -17.90 13.00 -10 -10 5 -6.30 18.30 -10 10 4 4.20 21.60 10 10 -4 5.00 23.10 -10 -10 4 -2.80 14.00 10 -10 -4 -9.70 25.40 10 -10 -4 20.00 12.20 -10 -10 4 -21.50 14.60 10 10 -3 8.60 26.30 -10 10 3 49.10 27.10 -10 10 3 51.89 18.20 10 -10 -3 37.80 28.20 -10 -10 3 85.09 24.10 10 -10 -3 79.99 22.00 -10 -10 3 46.40 17.80 -10 10 2 -19.50 25.00 10 10 -2 -43.80 28.20 -10 10 2 13.50 16.80 10 10 -2 0.20 6.80 -10 -10 2 -8.10 11.00 10 -10 -2 -31.00 22.80 10 -10 -2 -20.70 13.60 -10 -10 2 -18.60 14.80 -10 10 1 51.19 28.80 10 10 -1 7.40 35.50 10 10 -1 24.00 8.90 -10 10 1 23.60 19.50 -10 -10 1 20.80 11.50 10 -10 -1 8.10 28.50 -10 -10 1 23.30 16.30 10 -10 -1 29.50 14.40 10 10 0 20.50 38.50 -10 10 0 43.70 23.30 -10 10 0 7.70 32.10 10 10 0 30.90 11.90 10 -10 0 -14.10 31.00 10 -10 0 105.79 35.70 -10 -10 0 90.79 31.10 -10 11 6 58.99 16.40 -10 11 6 91.49 38.10 10 11 -6 161.88 46.90 -10 -11 6 128.49 36.40 10 -11 -6 157.08 41.10 -10 -11 6 76.59 25.30 10 -11 -6 67.19 24.20 -10 11 5 39.30 23.60 10 11 -5 2.50 28.50 10 -11 -5 25.00 13.50 -10 -11 5 32.30 16.90 10 -11 -5 123.69 45.00 -10 -11 5 37.50 20.80 10 11 -4 49.99 28.80 -10 11 4 37.60 15.20 -10 11 4 53.19 26.00 -10 -11 4 91.89 28.50 10 -11 -4 5.40 27.30 10 -11 -4 65.59 24.30 -10 -11 4 52.99 17.20 -10 11 3 159.48 45.20 -10 11 3 143.09 29.90 10 11 -3 177.98 54.49 10 -11 -3 100.69 30.90 10 -11 -3 130.89 25.90 -10 -11 3 133.69 31.70 -10 -11 3 173.18 27.30 -10 11 2 25.50 16.80 -10 11 2 -16.40 26.40 10 11 -2 -0.30 31.00 -10 -11 2 5.50 12.30 10 -11 -2 -3.50 24.90 -10 -11 2 -0.80 15.50 10 11 -1 32.60 10.00 -10 11 1 26.30 30.30 -10 -11 1 41.70 18.10 -10 -11 1 50.99 20.10 10 -11 -1 71.39 32.00 10 -11 -1 21.00 15.30 -10 11 0 33.30 20.00 10 11 0 33.50 11.60 10 11 0 68.09 48.70 -10 11 0 57.49 34.40 10 -11 0 -10.10 30.90 10 -11 0 27.40 19.70 -10 -11 0 62.99 22.30 10 12 -6 -2.10 28.40 -10 12 6 4.50 26.80 -10 -12 6 -15.50 16.10 -10 -12 6 -1.50 21.60 10 -12 -6 12.90 23.20 10 -12 -6 -22.70 12.40 -10 12 5 -0.50 23.20 -10 12 5 -16.20 14.40 10 12 -5 5.00 25.80 -10 -12 5 -1.20 14.00 10 -12 -5 12.40 13.70 -10 -12 5 -1.10 19.80 10 -12 -5 -6.20 24.60 -10 12 4 74.99 18.70 -10 12 4 153.68 45.50 10 12 -4 88.69 34.80 10 -12 -4 88.89 25.80 -10 -12 4 121.99 27.30 10 -12 -4 168.58 46.30 -10 -12 4 86.19 32.70 10 12 -3 -14.40 29.30 -10 12 3 19.40 26.00 -10 -12 3 -1.10 12.00 10 -12 -3 11.10 13.00 10 12 -2 17.50 38.80 -10 12 2 22.30 29.90 -10 12 2 5.80 16.50 10 -12 -2 7.10 13.80 10 -12 -2 27.90 26.20 -10 -12 2 -5.50 16.80 -10 -12 2 21.10 14.50 10 12 -1 16.20 9.50 10 12 -1 16.10 37.80 -10 12 1 20.80 18.10 10 -12 -1 5.50 16.20 10 -12 -1 4.00 28.40 10 13 -5 -30.70 31.20 -10 13 5 3.20 26.60 -10 13 5 0.00 14.40 -10 -13 5 7.90 16.40 10 -13 -5 -18.50 23.30 -10 -13 5 57.39 25.80 -10 13 4 -1.90 26.00 -10 13 4 20.80 15.60 10 13 -4 20.00 30.20 10 -13 -4 52.89 28.80 -10 -13 4 31.70 21.40 -10 -13 4 14.20 16.60 10 -13 -4 33.60 14.60 -10 13 3 27.10 15.60 10 13 -3 2.90 31.00 10 -13 -3 133.69 49.50 -10 -13 3 7.00 17.50 10 -13 -3 2.00 14.60 -10 13 2 -19.40 30.50 -10 13 2 -10.90 17.90 10 13 -2 70.49 39.20 -10 -13 2 -32.00 16.10 10 -13 -2 18.80 28.30 -10 -13 2 9.60 15.30 10 -13 -2 -12.30 15.10 -10 14 4 17.70 26.80 -10 14 4 29.00 15.80 -10 -14 4 24.00 21.90 10 -14 -4 133.99 50.49 10 14 -3 102.59 41.20 -10 14 3 63.79 35.00 10 -14 -3 199.08 54.99 10 -14 -3 63.69 17.70 -10 -14 3 96.39 28.20 -11 0 7 -9.00 16.80 11 0 -7 1.50 33.50 -11 0 7 2.30 13.00 -11 0 6 20.50 15.90 11 0 -6 23.00 33.70 -11 0 5 -0.80 14.90 11 0 -5 -20.80 28.40 -11 0 5 1.00 14.10 11 0 -4 57.39 28.90 -11 0 4 -5.10 14.70 -11 0 4 21.10 14.60 -11 0 3 -13.70 14.80 11 0 -3 22.00 27.10 -11 0 2 37.70 18.50 11 0 -2 85.19 17.70 -11 0 2 45.00 19.50 11 0 -2 -0.30 30.00 11 0 -1 -0.80 11.60 11 0 -1 9.40 31.50 -11 0 1 5.50 20.20 -11 0 1 23.50 18.90 11 0 0 87.69 23.90 -11 0 0 142.69 38.10 11 1 -7 93.29 35.00 -11 1 7 118.79 30.50 -11 -1 7 154.98 27.60 11 -1 -7 205.78 56.69 -11 1 6 0.00 15.40 11 1 -6 -3.90 29.30 -11 -1 6 1.40 14.30 11 1 -5 290.27 65.79 -11 1 5 216.88 26.70 -11 1 5 144.09 29.10 -11 -1 5 163.88 28.30 -11 -1 5 148.49 28.70 11 -1 -5 90.69 33.40 -11 1 4 23.80 16.40 11 -1 -4 -38.70 29.40 -11 -1 4 18.50 15.80 -11 -1 4 10.70 14.50 11 1 -3 -10.60 27.20 -11 1 3 20.00 15.90 -11 -1 3 7.40 14.50 -11 -1 3 -10.10 14.90 -11 1 2 54.09 19.00 11 1 -2 -17.40 28.80 -11 1 2 32.90 17.60 11 1 -2 20.50 9.50 -11 -1 2 49.10 18.70 11 -1 -2 -13.40 27.80 11 -1 -2 24.10 10.20 -11 1 1 -16.10 19.20 11 1 -1 19.40 32.40 11 1 -1 11.30 11.00 -11 1 1 -15.20 20.00 11 -1 -1 -9.30 11.60 -11 -1 1 -7.40 18.30 -11 -1 1 -9.40 17.30 11 -1 -1 -11.90 32.10 11 1 0 6.10 36.70 11 1 0 7.40 13.50 -11 1 0 41.40 22.10 -11 -1 0 -4.90 21.10 11 -1 0 -1.10 32.80 11 2 -7 -25.60 33.70 -11 2 7 -12.70 17.10 -11 2 7 -20.00 13.40 -11 -2 7 -1.50 17.10 -11 -2 7 22.50 14.80 11 -2 -7 14.90 27.40 -11 2 6 1.60 15.70 -11 2 6 3.60 13.30 -11 -2 6 10.50 16.60 -11 -2 6 7.90 14.60 -11 2 5 252.47 36.10 11 2 -5 369.36 49.40 -11 2 5 295.87 32.30 -11 -2 5 308.67 33.90 -11 -2 5 269.27 32.10 11 -2 -5 314.77 56.99 11 2 -4 17.10 25.60 -11 2 4 2.00 14.30 -11 2 4 -21.60 14.40 -11 -2 4 8.10 14.50 -11 -2 4 5.00 14.20 11 -2 -4 -21.10 28.90 -11 2 3 17.20 17.80 11 2 -3 -4.70 27.70 -11 2 3 23.00 14.90 -11 -2 3 29.90 14.40 11 -2 -3 25.80 9.60 -11 -2 3 22.00 16.20 11 -2 -3 16.10 30.00 11 2 -2 21.70 8.90 -11 2 2 86.19 32.60 -11 2 2 25.50 18.80 11 2 -2 22.80 29.80 -11 -2 2 61.79 24.80 11 -2 -2 21.90 27.40 -11 -2 2 17.40 17.50 11 -2 -2 32.60 10.60 -11 2 1 25.60 20.00 11 2 -1 5.90 31.10 -11 2 1 -29.30 19.10 -11 -2 1 -12.90 21.00 11 -2 -1 13.00 30.00 11 -2 -1 12.40 12.30 -11 -2 1 -7.10 16.30 11 2 0 -23.70 37.50 -11 -3 7 2.90 17.70 11 -3 -7 -25.10 24.20 -11 3 6 188.58 33.80 11 3 -6 200.78 44.60 -11 3 6 183.18 25.80 11 -3 -6 145.29 55.79 -11 -3 6 195.18 26.40 -11 -3 6 176.18 35.10 -11 3 5 5.10 18.00 11 3 -5 -36.60 29.30 -11 3 5 10.70 13.40 -11 -3 5 -20.60 12.90 11 -3 -5 7.60 29.00 11 3 -4 52.89 28.60 -11 3 4 79.69 25.20 -11 3 4 144.69 33.60 -11 -3 4 98.89 23.20 11 -3 -4 36.30 29.60 -11 -3 4 115.09 26.90 -11 3 3 35.90 16.70 11 3 -3 22.70 28.10 -11 3 3 15.30 18.00 11 -3 -3 2.10 31.10 -11 -3 3 -3.60 12.20 11 -3 -3 12.70 9.70 -11 -3 3 27.30 17.30 11 3 -2 287.07 55.99 -11 3 2 269.57 41.80 11 -3 -2 152.58 24.60 -11 -3 2 196.48 29.70 -11 -3 2 187.28 34.00 -11 3 1 99.49 36.40 11 3 -1 32.60 35.00 -11 3 1 59.49 22.90 11 3 -1 44.20 11.20 11 -3 -1 82.79 24.00 -11 -3 1 25.90 27.10 11 -3 -1 -16.60 30.60 -11 -3 1 53.99 23.60 11 4 -6 30.30 26.60 -11 4 6 7.70 15.00 -11 4 6 28.10 18.30 -11 -4 6 21.70 17.00 -11 -4 6 7.00 15.40 -11 4 5 92.99 21.90 11 4 -5 48.50 28.30 11 -4 -5 16.10 27.40 -11 -4 5 70.79 29.50 -11 4 4 112.19 32.70 -11 4 4 99.29 24.90 -11 -4 4 169.08 28.00 11 -4 -4 163.48 49.60 -11 -4 4 139.09 26.40 -11 4 3 21.60 18.30 -11 4 3 30.70 16.60 11 4 -3 12.90 27.80 11 -4 -3 58.79 17.90 -11 -4 3 11.80 16.30 11 -4 -3 10.20 30.20 -11 -4 3 25.10 13.50 11 4 -2 153.08 52.69 11 -4 -2 83.99 21.70 -11 -4 2 73.69 24.80 11 -4 -2 86.09 36.90 -11 -4 2 135.39 31.20 11 4 -1 74.09 38.70 -11 4 1 157.28 40.90 -11 4 1 207.38 35.70 11 -4 -1 168.78 28.50 -11 -4 1 142.79 35.80 11 -4 -1 148.89 51.69 -11 5 6 7.10 18.60 -11 5 6 5.00 13.60 11 5 -6 1.90 26.50 -11 -5 6 -3.00 17.20 11 -5 -6 61.29 30.20 11 5 -5 79.89 31.40 -11 5 5 62.69 18.90 -11 5 5 78.29 32.90 -11 -5 5 113.99 27.50 -11 -5 5 34.40 16.50 11 -5 -5 60.79 27.70 -11 5 4 13.60 19.20 11 5 -4 15.80 28.20 -11 5 4 -10.70 14.40 -11 -5 4 -4.10 13.40 11 -5 -4 27.50 28.40 -11 -5 4 25.00 15.70 -11 5 3 108.19 30.70 11 5 -3 133.29 49.80 11 -5 -3 152.28 49.70 11 -5 -3 92.29 22.30 -11 5 2 148.59 32.80 -11 5 2 145.59 48.60 -11 -5 2 150.48 25.30 11 -5 -2 232.38 47.90 11 -5 -2 192.48 26.40 -11 -5 2 150.78 31.50 11 5 -1 81.39 38.70 -11 5 1 61.79 27.10 11 5 -1 78.99 19.40 -11 5 1 103.29 25.30 -11 -5 1 59.39 22.10 11 6 -6 -3.10 27.50 -11 6 6 5.40 18.90 -11 -6 6 12.80 17.00 -11 -6 6 32.70 16.60 -11 6 5 45.30 20.80 -11 6 5 13.30 13.60 11 6 -5 38.90 30.30 -11 -6 5 19.70 16.30 11 -6 -5 -5.20 24.40 -11 -6 5 17.30 14.50 -11 6 4 21.00 17.40 -11 -6 4 -6.80 15.30 11 -6 -4 48.30 29.20 -11 -6 4 3.90 12.50 11 6 -3 55.69 30.00 -11 6 3 35.40 17.70 -11 6 3 30.70 24.10 11 -6 -3 72.19 23.50 -11 -6 3 32.00 17.00 11 -6 -3 24.60 28.90 -11 6 2 2.90 19.00 -11 6 2 -2.90 23.70 11 6 -2 40.90 32.80 11 -6 -2 14.40 31.10 -11 -6 2 -16.20 17.50 -11 6 1 232.28 43.50 11 6 -1 230.98 62.99 -11 6 1 207.78 51.99 -11 -6 1 267.67 39.50 11 -6 -1 387.56 63.49 -11 7 6 -12.80 14.80 11 7 -6 24.60 26.60 -11 -7 6 10.10 16.50 -11 -7 6 5.90 17.70 11 -7 -6 8.60 25.00 -11 7 5 25.70 24.60 11 7 -5 -19.70 30.40 -11 7 5 33.30 16.10 -11 -7 5 20.20 15.70 -11 -7 5 28.40 16.50 11 -7 -5 30.60 25.80 11 7 -4 6.00 33.10 -11 7 4 42.60 16.30 -11 7 4 26.60 23.70 -11 -7 4 24.80 15.60 -11 -7 4 10.70 15.80 11 -7 -4 -10.90 27.50 -11 7 3 103.99 43.60 -11 7 3 122.89 31.10 11 -7 -3 136.59 51.19 -11 -7 3 136.09 27.00 11 -7 -3 74.79 24.80 -11 -7 3 133.49 27.90 11 7 -2 17.50 32.20 -11 7 2 -8.20 18.70 -11 7 2 -17.90 24.70 -11 -7 2 -2.70 12.60 11 -7 -2 15.50 25.40 11 -7 -2 -22.50 14.60 -11 -7 2 -21.70 17.30 11 7 -1 34.90 36.10 11 -7 -1 -33.50 33.10 -11 8 5 82.69 27.10 -11 8 5 174.68 30.70 11 8 -5 47.50 35.70 -11 -8 5 111.99 29.30 11 -8 -5 76.69 32.70 -11 -8 5 127.49 27.60 -11 8 4 1.20 23.60 -11 8 4 -14.50 14.90 11 8 -4 15.10 27.40 11 -8 -4 7.90 28.00 -11 -8 4 5.60 15.90 11 -8 -4 26.20 19.20 -11 -8 4 -15.50 15.00 -11 8 3 140.49 31.50 -11 8 3 171.58 44.40 11 -8 -3 80.39 35.30 -11 -8 3 138.69 30.80 11 8 -2 24.20 35.00 -11 8 2 46.20 23.00 -11 8 2 14.20 27.70 11 -8 -2 135.79 54.89 11 -8 -2 96.59 29.30 -11 -8 2 73.39 21.30 -11 -8 2 127.79 24.10 -11 9 5 54.49 25.40 11 9 -5 39.40 32.30 -11 -9 5 32.90 19.00 11 9 -4 -8.30 28.40 -11 9 4 22.20 26.30 -11 9 4 16.90 17.50 -11 -9 4 -11.10 16.20 11 -9 -4 2.50 13.70 11 -9 -4 -7.90 26.70 -11 -9 4 27.30 16.70 11 9 -3 205.58 55.39 -11 9 3 129.29 34.00 11 -9 -3 220.18 55.89 -11 -9 3 152.68 33.40 11 -9 -3 196.18 31.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 48251 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 S1B S 0.28736(7) 0.38404(3) 0.07767(8) 0.01751(18) Uani 1 1 d . . . . . S1 S 1.19349(7) 0.54920(3) 0.82279(8) 0.02011(18) Uani 1 1 d . . . . . O1B O 0.59607(19) 0.52237(7) 0.4005(2) 0.0183(4) Uani 1 1 d . . . . . O1 O 0.77075(18) 0.44544(8) 0.6482(2) 0.0204(4) Uani 1 1 d . . . . . N1B N 0.5236(2) 0.40814(9) 0.3389(2) 0.0141(5) Uani 1 1 d . . . . . H1B H 0.583250 0.435367 0.398882 0.017 Uiso 1 1 calc R U . . . N2B N 0.4139(2) 0.48785(9) 0.1760(2) 0.0144(5) Uani 1 1 d . . . . . H2B H 0.347440 0.499512 0.084073 0.017 Uiso 1 1 calc R U . . . N2 N 1.0063(2) 0.46376(9) 0.8035(2) 0.0138(5) Uani 1 1 d . . . . . H2 H 1.081452 0.448398 0.881279 0.017 Uiso 1 1 calc R U . . . N1 N 0.9108(2) 0.54616(9) 0.6418(2) 0.0135(5) Uani 1 1 d . . . . . H1 H 0.830790 0.524910 0.604739 0.016 Uiso 1 1 calc R U . . . C1 C 0.9054(3) 0.60582(11) 0.5799(3) 0.0121(5) Uani 1 1 d . . . . . C1B C 0.5519(3) 0.34753(11) 0.3922(3) 0.0132(6) Uani 1 1 d . . . . . C8B C 0.5022(3) 0.53247(11) 0.2694(3) 0.0142(6) Uani 1 1 d . . . . . C8 C 0.8837(3) 0.42848(11) 0.7502(3) 0.0143(6) Uani 1 1 d . . . . . C2 C 0.8383(3) 0.61439(11) 0.4147(3) 0.0141(6) Uani 1 1 d . . . . . H2A H 0.805336 0.581114 0.344110 0.017 Uiso 1 1 calc R U . . . C7 C 1.0264(3) 0.52026(11) 0.7505(3) 0.0145(6) Uani 1 1 d . . . . . C7B C 0.4170(3) 0.42737(11) 0.2087(3) 0.0132(6) Uani 1 1 d . . . . . C5 C 0.9381(3) 0.71102(11) 0.6190(3) 0.0169(6) Uani 1 1 d . . . . . H5 H 0.973931 0.744183 0.689301 0.020 Uiso 1 1 calc R U . . . C6 C 0.9552(3) 0.65406(11) 0.6825(3) 0.0152(6) Uani 1 1 d . . . . . H6 H 1.000865 0.648022 0.796090 0.018 Uiso 1 1 calc R U . . . C6B C 0.4528(3) 0.31472(11) 0.4347(3) 0.0174(6) Uani 1 1 d . . . . . H6B H 0.361114 0.331205 0.421653 0.021 Uiso 1 1 calc R U . . . C2B C 0.6859(3) 0.32381(11) 0.4110(3) 0.0153(6) Uani 1 1 d . . . . . H2BA H 0.753607 0.346716 0.382552 0.018 Uiso 1 1 calc R U . . . C9B C 0.4744(3) 0.59285(11) 0.1924(3) 0.0172(6) Uani 1 1 d . . . . . H9BA H 0.498956 0.623596 0.276987 0.026 Uiso 1 1 calc R U . . . H9BB H 0.372059 0.596314 0.123274 0.026 Uiso 1 1 calc R U . . . H9BC H 0.534110 0.598269 0.126361 0.026 Uiso 1 1 calc R U . . . C3 C 0.8197(3) 0.67191(11) 0.3529(3) 0.0161(6) Uani 1 1 d . . . . . H3 H 0.772148 0.678023 0.239577 0.019 Uiso 1 1 calc R U . . . C4 C 0.8694(3) 0.72046(11) 0.4541(3) 0.0172(6) Uani 1 1 d . . . . . H4 H 0.856680 0.759851 0.411088 0.021 Uiso 1 1 calc R U . . . C3B C 0.7204(3) 0.26640(11) 0.4717(3) 0.0190(6) Uani 1 1 d . . . . . H3B H 0.811645 0.249675 0.483510 0.023 Uiso 1 1 calc R U . . . C9 C 0.9018(3) 0.36824(11) 0.8280(3) 0.0190(6) Uani 1 1 d . . . . . H9A H 0.883377 0.371011 0.929244 0.028 Uiso 1 1 calc R U . . . H9B H 1.000655 0.354004 0.851472 0.028 Uiso 1 1 calc R U . . . H9C H 0.833076 0.340194 0.754214 0.028 Uiso 1 1 calc R U . . . C5B C 0.4891(3) 0.25748(12) 0.4965(3) 0.0212(6) Uani 1 1 d . . . . . H5B H 0.421855 0.234678 0.526063 0.025 Uiso 1 1 calc R U . . . C4B C 0.6225(3) 0.23342(12) 0.5152(3) 0.0209(6) Uani 1 1 d . . . . . H4B H 0.646781 0.194253 0.557876 0.025 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 S1B 0.0194(4) 0.0124(3) 0.0158(3) -0.0004(3) 0.0005(3) -0.0022(3) S1 0.0151(4) 0.0171(4) 0.0241(4) 0.0060(3) 0.0024(3) -0.0024(3) O1B 0.0186(10) 0.0150(10) 0.0158(10) 0.0016(8) -0.0002(9) -0.0032(8) O1 0.0147(10) 0.0181(10) 0.0216(10) 0.0048(8) -0.0013(9) -0.0028(8) N1B 0.0141(12) 0.0106(11) 0.0140(11) 0.0000(9) 0.0008(10) -0.0028(9) N2B 0.0155(12) 0.0099(11) 0.0139(11) 0.0020(9) 0.0007(9) 0.0007(9) N2 0.0123(11) 0.0119(11) 0.0135(11) 0.0035(9) 0.0001(9) 0.0005(9) N1 0.0125(11) 0.0109(11) 0.0144(11) 0.0020(9) 0.0017(9) -0.0009(9) C1 0.0107(13) 0.0111(13) 0.0154(13) 0.0024(11) 0.0060(11) 0.0012(10) C1B 0.0189(14) 0.0105(13) 0.0086(13) 0.0011(10) 0.0031(11) -0.0005(11) C8B 0.0154(14) 0.0136(14) 0.0153(14) -0.0004(11) 0.0078(12) -0.0004(11) C8 0.0177(14) 0.0142(14) 0.0113(13) -0.0026(11) 0.0056(12) -0.0015(11) C2 0.0151(14) 0.0130(13) 0.0169(14) -0.0034(11) 0.0088(11) -0.0025(11) C7 0.0198(14) 0.0118(14) 0.0130(13) -0.0027(11) 0.0073(12) -0.0014(11) C7B 0.0135(14) 0.0126(13) 0.0152(14) -0.0002(11) 0.0073(11) 0.0009(10) C5 0.0212(15) 0.0123(14) 0.0201(14) -0.0028(11) 0.0109(12) -0.0026(11) C6 0.0193(14) 0.0151(14) 0.0112(13) 0.0010(11) 0.0055(11) 0.0006(11) C6B 0.0164(14) 0.0176(15) 0.0175(14) 0.0002(12) 0.0054(12) -0.0009(11) C2B 0.0181(14) 0.0138(14) 0.0142(13) -0.0012(11) 0.0062(12) -0.0025(11) C9B 0.0155(14) 0.0127(14) 0.0197(14) 0.0000(11) 0.0021(12) -0.0021(11) C3 0.0175(14) 0.0193(15) 0.0111(13) 0.0026(11) 0.0049(11) 0.0004(11) C4 0.0216(15) 0.0108(14) 0.0241(15) 0.0033(12) 0.0141(13) 0.0005(11) C3B 0.0195(15) 0.0191(15) 0.0163(14) -0.0011(12) 0.0040(12) 0.0048(12) C9 0.0207(15) 0.0149(14) 0.0190(14) 0.0040(11) 0.0046(12) -0.0008(11) C5B 0.0261(16) 0.0185(15) 0.0190(15) 0.0018(12) 0.0081(13) -0.0061(12) C4B 0.0329(17) 0.0111(14) 0.0143(14) 0.0005(11) 0.0034(13) 0.0003(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 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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_ _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 C1B N1B H1B 116.7 . . ? C7B N1B H1B 116.7 . . ? C7B N1B C1B 126.5(2) . . ? C8B N2B H2B 115.8 . . ? C7B N2B H2B 115.8 . . ? C7B N2B C8B 128.3(2) . . ? C8 N2 H2 115.7 . . ? C8 N2 C7 128.5(2) . . ? C7 N2 H2 115.7 . . ? C1 N1 H1 117.2 . . ? C7 N1 H1 117.2 . . ? C7 N1 C1 125.6(2) . . ? C2 C1 N1 118.0(2) . . ? C6 C1 N1 121.4(2) . . ? C6 C1 C2 120.4(2) . . ? C6B C1B N1B 121.3(2) . . ? C6B C1B C2B 120.7(2) . . ? C2B C1B N1B 117.9(2) . . ? O1B C8B N2B 122.2(2) . . ? O1B C8B C9B 123.6(2) . . ? N2B C8B C9B 114.1(2) . . ? O1 C8 N2 122.3(2) . . ? O1 C8 C9 123.1(2) . . ? N2 C8 C9 114.5(2) . . ? C1 C2 H2A 120.3 . . ? C1 C2 C3 119.4(2) . . ? C3 C2 H2A 120.3 . . ? N2 C7 S1 117.88(19) . . ? N1 C7 S1 125.47(19) . . ? N1 C7 N2 116.6(2) . . ? N1B C7B S1B 125.43(19) . . ? N1B C7B N2B 116.8(2) . . ? N2B C7B S1B 117.73(18) . . ? C6 C5 H5 119.6 . . ? C6 C5 C4 120.7(2) . . ? C4 C5 H5 119.6 . . ? C1 C6 H6 120.2 . . ? C5 C6 C1 119.6(2) . . ? C5 C6 H6 120.2 . . ? C1B C6B H6B 120.4 . . ? C1B C6B C5B 119.2(2) . . ? C5B C6B H6B 120.4 . . ? C1B C2B H2BA 120.2 . . ? C1B C2B C3B 119.5(2) . . ? C3B C2B H2BA 120.2 . . ? C8B C9B H9BA 109.5 . . ? C8B C9B H9BB 109.5 . . ? C8B C9B H9BC 109.5 . . ? H9BA C9B H9BB 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? C2 C3 H3 119.6 . . ? C4 C3 C2 120.7(2) . . ? C4 C3 H3 119.6 . . ? C5 C4 H4 120.4 . . ? C3 C4 C5 119.1(2) . . ? C3 C4 H4 120.4 . . ? C2B C3B H3B 119.9 . . ? C4B C3B C2B 120.2(2) . . ? C4B C3B H3B 119.9 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6B C5B H5B 119.8 . . ? C4B C5B C6B 120.4(2) . . ? C4B C5B H5B 119.8 . . ? C3B C4B H4B 120.0 . . ? C5B C4B C3B 120.0(2) . . ? C5B C4B H4B 120.0 . . ? 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 S1B C7B 1.689(3) . ? S1 C7 1.676(3) . ? O1B C8B 1.216(3) . ? O1 C8 1.216(3) . ? N1B H1B 0.8800 . ? N1B C1B 1.430(3) . ? N1B C7B 1.321(3) . ? N2B H2B 0.8800 . ? N2B C8B 1.386(3) . ? N2B C7B 1.382(3) . ? N2 H2 0.8800 . ? N2 C8 1.381(3) . ? N2 C7 1.388(3) . ? N1 H1 0.8800 . ? N1 C1 1.437(3) . ? N1 C7 1.332(3) . ? C1 C2 1.382(3) . ? C1 C6 1.381(3) . ? C1B C6B 1.385(3) . ? C1B C2B 1.386(3) . ? C8B C9B 1.493(3) . ? C8 C9 1.494(3) . ? C2 H2A 0.9500 . ? C2 C3 1.384(3) . ? C5 H5 0.9500 . ? C5 C6 1.378(3) . ? C5 C4 1.384(4) . ? C6 H6 0.9500 . ? C6B H6B 0.9500 . ? C6B C5B 1.388(4) . ? C2B H2BA 0.9500 . ? C2B C3B 1.386(3) . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C3 H3 0.9500 . ? C3 C4 1.380(3) . ? C4 H4 0.9500 . ? C3B H3B 0.9500 . ? C3B C4B 1.383(4) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C5B H5B 0.9500 . ? C5B C4B 1.383(4) . ? C4B H4B 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 N1B C1B C6B C5B -175.5(2) . . . . ? N1B C1B C2B C3B 176.2(2) . . . . ? N1 C1 C2 C3 174.2(2) . . . . ? N1 C1 C6 C5 -175.1(2) . . . . ? C1 N1 C7 S1 -6.8(3) . . . . ? C1 N1 C7 N2 175.4(2) . . . . ? C1 C2 C3 C4 1.1(4) . . . . ? C1B N1B C7B S1B 1.4(4) . . . . ? C1B N1B C7B N2B -177.1(2) . . . . ? C1B C6B C5B C4B -0.1(4) . . . . ? C1B C2B C3B C4B -0.9(4) . . . . ? C8B N2B C7B S1B 175.73(19) . . . . ? C8B N2B C7B N1B -5.7(4) . . . . ? C8 N2 C7 S1 -173.01(19) . . . . ? C8 N2 C7 N1 5.0(4) . . . . ? C2 C1 C6 C5 -0.3(4) . . . . ? C2 C3 C4 C5 -0.2(4) . . . . ? C7 N2 C8 O1 -3.1(4) . . . . ? C7 N2 C8 C9 176.9(2) . . . . ? C7 N1 C1 C2 135.0(2) . . . . ? C7 N1 C1 C6 -50.1(3) . . . . ? C7B N1B C1B C6B -62.0(3) . . . . ? C7B N1B C1B C2B 122.4(3) . . . . ? C7B N2B C8B O1B -1.6(4) . . . . ? C7B N2B C8B C9B 176.6(2) . . . . ? C6 C1 C2 C3 -0.9(4) . . . . ? C6 C5 C4 C3 -0.9(4) . . . . ? C6B C1B C2B C3B 0.6(4) . . . . ? C6B C5B C4B C3B -0.2(4) . . . . ? C2B C1B C6B C5B -0.1(4) . . . . ? C2B C3B C4B C5B 0.7(4) . . . . ? C4 C5 C6 C1 1.2(4) . . . . ?