#------------------------------------------------------------------------------ #$Date: 2024-02-05 14:04:31 +0200 (Mon, 05 Feb 2024) $ #$Revision: 289678 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312375.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312375 loop_ _publ_author_name 'Metherall, Jessica P.' 'Corner, Philip A.' 'McCabe, James F.' 'Hall, Michael J.' 'Probert, Michael R.' _publ_section_title ; High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients. ; _journal_coeditor_code RM5073SUP1 _journal_issue 1 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_page_first 4 _journal_page_last 12 _journal_paper_doi 10.1107/S2052520623010053 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C2 H6 O S, C21 H26 N2 O7' _chemical_formula_sum 'C23 H32 N2 O8 S' _chemical_formula_weight 496.56 _chemical_name_common 'nimodipine DMSO' _chemical_name_systematic ; (rac)-3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)- 1,4-dihydropyridine-3,5-dicarboxylate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-05-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _cell_angle_alpha 63.606(2) _cell_angle_beta 77.493(2) _cell_angle_gamma 89.029(2) _cell_formula_units_Z 2 _cell_length_a 9.5050(8) _cell_length_b 11.8650(10) _cell_length_c 12.7533(10) _cell_measurement_reflns_used 9949 _cell_measurement_temperature 150.01 _cell_measurement_theta_max 66.46 _cell_measurement_theta_min 6.00 _cell_volume 1252.59(18) _computing_cell_refinement 'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service v6.2.6' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.01 _diffrn_detector 'Bruker Photon II area detector' _diffrn_detector_area_resol_mean 7.3910 _diffrn_detector_type 'Hybrid area detector' _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'Bruker AXS Inc. convention APEX3' _diffrn_radiation_collimation 'focussed source' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_av_unetI/netI 0.0287 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 19742 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 66.683 _diffrn_reflns_theta_max 66.682 _diffrn_reflns_theta_min 3.979 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_target Cu _diffrn_source_type ; 'Incoatec microfocus 3.0 (cu) X-ray Source' ; _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.571 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.6351 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0786 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.8437. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.317 _exptl_crystal_description plate _exptl_crystal_F_000 528 _exptl_crystal_preparation 'Crystallised from a saturated solution of nimodipine in DMSO.' _exptl_crystal_recrystallization_method 'High-throughput screening via the ENaCt protocol using SPT Labtech mosquito.' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.088 _refine_diff_density_max 0.445 _refine_diff_density_min -0.316 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 394 _refine_ls_number_reflns 4381 _refine_ls_number_restraints 375 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0499 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.8920P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1303 _refine_ls_wR_factor_ref 0.1317 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4128 _reflns_number_total 4381 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file rm5073sup1.cif _cod_data_source_block nimodipine-dmso _cod_depositor_comments 'Adding full bibliography for 2312368--2312375.cif.' _cod_database_code 2312375 _cod_database_fobs_code 2312375 _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 0.874 _shelx_estimated_absorpt_t_min 0.538 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O1S-C1S \\sim C1R-O1R \\sim C1T-O1T \\sim O1S-C2S \\sim C2R-O1R \\sim C2T-O1T with sigma of 0.02 C1S-C2S \\sim C2T-C1T \\sim C1R-C2R with sigma of 0.02 S1R-O1R \\sim S1T-O1T \\sim S1S-O1S with sigma of 0.02 S1S-C2S \\sim S1S-C1S \\sim S1R-C1R \\sim S1R-C2R \\sim S1T-C1T \\sim S1T-C2T with sigma of 0.02 C2S-C1S \\sim C1R-C2R \\sim C2T-C1T with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C1R \\sim C2T \\sim C2S \\sim C2R \\sim C1T \\sim C1S: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A O1S \\sim O1T \\sim O1R: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A S1R \\sim S1S \\sim S1T: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: S1R(0.80603) O1R(0.80603) C1R(0.80603) H1RA(0.80603) H1RB(0.80603) H1RC(0.80603) C2R(0.80603) H2RA(0.80603) H2RB(0.80603) H2RC(0.80603) S1S(0.12188) O1S(0.12188) C1S(0.12188) H1SA(0.12188) H1SB(0.12188) H1SC(0.12188) C2S(0.12188) H2SA(0.12188) H2SB(0.12188) H2SC(0.12188) S1T(0.07209) C1T(0.07209) H1TA(0.07209) H1TB(0.07209) H1TC(0.07209) C2T(0.07209) H2TA(0.07209) H2TB(0.07209) H2TC(0.07209) O1T(0.07209) 6.a Ternary CH refined with riding coordinates: C11(H11), C19(H19) 6.b Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C2(H2A,H2B) 6.c Aromatic/amide H refined with riding coordinates: C13(H13), C17(H17), C15(H15), C16(H16) 6.d Idealised Me refined as rotating group: C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C1R(H1RA,H1RB,H1RC), C2R(H2RA,H2RB,H2RC), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C1T(H1TA,H1TB,H1TC), C2T(H2TA,H2TB,H2TC) ; _shelx_res_file ; TITL jpm_009_p3_a7_0m_a.res in P-1 nimodipine_dmso.res created by SHELXL-2018/3 at 12:31:32 on 11-May-2023 REM Old TITL JPM_009_P3_A7_0m in P-1 REM SHELXT solution in P-1: R1 0.189, Rweak 0.009, Alpha 0.064 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C25 N4 O5 CELL 1.54178 9.505 11.865 12.7533 63.606 77.493 89.029 ZERR 2 0.0008 0.001 0.001 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 46 64 4 16 2 RIGU SADI O1S C1S C1R O1R C1T O1T O1S C2S C2R O1R C2T O1T SADI C1S C2S C2T C1T C1R C2R SADI S1R O1R S1T O1T S1S O1S SADI S1S C2S S1S C1S S1R C1R S1R C2R S1T C1T S1T C2T SADI C2S C1S C1R C2R C2T C1T SIMU 0.02 0.04 2 C1R C2T C2S C2R C1T C1S SIMU 0.02 0.04 2 O1S O1T O1R SIMU 0.02 0.04 2 S1R S1S S1T L.S. 5 PLAN 6 SIZE 0.34 0.45 0.088 TEMP -123.14 CONF BOND LIST 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.060800 0.892000 FVAR 0.93086 PART 3 S1R 5 0.640162 1.091681 0.534405 10.80603 0.06247 0.03750 = 0.03970 -0.01978 -0.01015 0.00385 PART 0 O2 4 0.450227 0.619545 0.842034 11.00000 0.02870 0.03997 = 0.03628 -0.02236 0.00215 -0.00318 O3 4 0.300281 0.458749 0.873780 11.00000 0.02905 0.04536 = 0.04816 -0.02449 0.00388 -0.00652 O7 4 0.885317 0.748819 0.347462 11.00000 0.05344 0.03709 = 0.03067 -0.01464 0.00648 -0.00995 O6 4 0.797705 0.840734 0.465922 11.00000 0.05472 0.03692 = 0.03887 -0.01796 0.00515 -0.00643 O1 4 0.439128 0.849076 0.856639 11.00000 0.06289 0.03498 = 0.04451 -0.01866 -0.01096 0.00468 O5 4 0.984020 0.750397 0.950409 11.00000 0.06483 0.05506 = 0.06643 -0.02719 -0.03812 -0.00076 O4 4 0.807595 0.846899 0.879834 11.00000 0.07231 0.05518 = 0.08337 -0.04517 -0.04012 0.01557 N1 3 0.630610 0.414066 0.609165 11.00000 0.04247 0.03208 = 0.03478 -0.01699 0.00012 0.00085 N2 3 0.891404 0.765394 0.893183 11.00000 0.04599 0.03752 = 0.04578 -0.01623 -0.01650 -0.00333 C12 1 0.760126 0.611918 0.728504 11.00000 0.02313 0.03341 = 0.02319 -0.01006 0.00038 -0.00243 C11 1 0.647509 0.623894 0.655501 11.00000 0.02663 0.03032 = 0.02667 -0.01254 -0.00400 0.00217 AFIX 13 H11 2 0.604058 0.705839 0.638293 11.00000 -1.20000 AFIX 0 C13 1 0.773092 0.695363 0.775819 11.00000 0.02666 0.03013 = 0.03029 -0.01041 -0.00367 -0.00169 AFIX 43 H13 2 0.710994 0.761306 0.764642 11.00000 -1.20000 AFIX 0 C10 1 0.722271 0.625908 0.535781 11.00000 0.02819 0.03461 = 0.02624 -0.01259 -0.00403 0.00221 C5 1 0.526559 0.516917 0.724656 11.00000 0.02452 0.03279 = 0.02805 -0.01205 -0.00517 0.00189 C4 1 0.413101 0.524919 0.819412 11.00000 0.02529 0.03331 = 0.03076 -0.01436 -0.00677 0.00179 C17 1 0.852253 0.515121 0.748677 11.00000 0.03014 0.04011 = 0.02899 -0.01581 -0.00212 0.00534 AFIX 43 H17 2 0.842493 0.456599 0.718040 11.00000 -1.20000 AFIX 0 C6 1 0.527349 0.415369 0.702862 11.00000 0.03223 0.03170 = 0.03024 -0.01293 -0.00539 0.00229 C18 1 0.802875 0.747921 0.448203 11.00000 0.03330 0.03808 = 0.02871 -0.01515 -0.00477 0.00015 C8 1 0.717850 0.520099 0.520808 11.00000 0.03484 0.03431 = 0.02952 -0.01436 -0.00432 0.00375 C15 1 0.972763 0.586511 0.857660 11.00000 0.02354 0.04601 = 0.02976 -0.00924 -0.00477 -0.00072 AFIX 43 H15 2 1.045773 0.580144 0.899964 11.00000 -1.20000 AFIX 0 C14 1 0.878970 0.680314 0.839934 11.00000 0.03306 0.03565 = 0.02975 -0.01151 -0.00402 -0.00853 C19 1 0.962546 0.869730 0.254280 11.00000 0.04844 0.03715 = 0.03322 -0.01303 0.00168 -0.01185 AFIX 13 H19 2 0.988020 0.921420 0.292775 11.00000 -1.20000 AFIX 0 C16 1 0.957534 0.502470 0.812325 11.00000 0.02924 0.04530 = 0.03008 -0.01336 -0.00349 0.00853 AFIX 43 H16 2 1.019106 0.436035 0.824711 11.00000 -1.20000 AFIX 0 PART 3 O1R 4 0.599018 1.202642 0.557067 10.80603 0.07536 0.05303 = 0.06996 -0.03878 -0.01066 0.00894 PART 0 C3 1 0.348230 0.635713 0.935066 11.00000 0.03353 0.04657 = 0.03788 -0.02491 0.00325 -0.00148 AFIX 23 H3A 2 0.323026 0.554217 1.008936 11.00000 -1.20000 H3B 2 0.258456 0.665643 0.908170 11.00000 -1.20000 AFIX 0 C2 1 0.416700 0.730364 0.960142 11.00000 0.04294 0.04059 = 0.03493 -0.01993 -0.00323 0.00246 AFIX 23 H2A 2 0.353121 0.737034 1.029358 11.00000 -1.20000 H2B 2 0.510350 0.703435 0.980695 11.00000 -1.20000 AFIX 0 C9 1 0.801640 0.497229 0.418625 11.00000 0.05358 0.04134 = 0.03695 -0.02187 0.00311 0.00070 AFIX 137 H9A 2 0.899704 0.478097 0.429500 11.00000 -1.50000 H9B 2 0.806859 0.572945 0.342283 11.00000 -1.50000 H9C 2 0.752934 0.425748 0.417535 11.00000 -1.50000 AFIX 0 C7 1 0.427740 0.295844 0.771740 11.00000 0.04653 0.03423 = 0.04003 -0.01686 -0.00031 -0.00502 AFIX 137 H7A 2 0.386723 0.278312 0.715755 11.00000 -1.50000 H7B 2 0.349417 0.305733 0.830331 11.00000 -1.50000 H7C 2 0.482105 0.225516 0.814065 11.00000 -1.50000 AFIX 0 C20 1 0.866974 0.938540 0.171976 11.00000 0.06436 0.04902 = 0.05302 -0.00624 -0.01366 -0.01359 AFIX 137 H20A 2 0.843608 0.888409 0.133241 11.00000 -1.50000 H20B 2 0.916921 1.020284 0.110297 11.00000 -1.50000 H20C 2 0.777523 0.952191 0.218252 11.00000 -1.50000 AFIX 0 C21 1 1.100276 0.835982 0.192186 11.00000 0.05834 0.04923 = 0.05320 -0.01520 0.01564 -0.00748 AFIX 137 H21A 2 1.155859 0.787489 0.251639 11.00000 -1.50000 H21B 2 1.158613 0.913584 0.130212 11.00000 -1.50000 H21C 2 1.075039 0.785144 0.154724 11.00000 -1.50000 AFIX 0 C1 1 0.482408 0.946915 0.880934 11.00000 0.06402 0.04047 = 0.07361 -0.03155 -0.01135 0.00275 AFIX 137 H1A 2 0.502116 1.026696 0.806657 11.00000 -1.50000 H1B 2 0.570166 0.926656 0.911848 11.00000 -1.50000 H1C 2 0.404903 0.955125 0.941115 11.00000 -1.50000 AFIX 0 PART 3 C1R 1 0.810016 1.052221 0.571390 10.80603 0.08786 0.06607 = 0.06796 -0.03226 -0.04677 0.01857 AFIX 137 H1RA 2 0.878484 1.128046 0.529997 10.80603 -1.50000 H1RB 2 0.847219 0.988510 0.545992 10.80603 -1.50000 H1RC 2 0.798043 1.018338 0.658584 10.80603 -1.50000 AFIX 0 C2R 1 0.700994 1.150797 0.376099 10.80603 0.07468 0.05409 = 0.04086 -0.01709 -0.01836 0.02011 AFIX 137 H2RA 2 0.619491 1.180809 0.338196 10.80603 -1.50000 H2RB 2 0.741185 1.083329 0.357641 10.80603 -1.50000 H2RC 2 0.775887 1.220888 0.345070 10.80603 -1.50000 AFIX 0 PART 2 S1S 5 0.736905 1.083093 0.567582 10.12188 0.08646 0.05160 = 0.06572 -0.03162 0.02273 -0.02008 O1S 4 0.699655 1.187827 0.598868 10.12188 0.05431 0.04166 = 0.07190 -0.03514 0.00924 0.00273 C1S 1 0.584984 1.006479 0.564874 10.12188 0.10165 0.03913 = 0.12169 -0.02885 0.01486 -0.03767 AFIX 137 H1SA 2 0.540134 0.942210 0.646530 10.12188 -1.50000 H1SB 2 0.613313 0.965948 0.512159 10.12188 -1.50000 H1SC 2 0.515642 1.067979 0.534403 10.12188 -1.50000 AFIX 0 C2S 1 0.829865 1.151578 0.413228 10.12188 0.12313 0.10465 = 0.06805 -0.02981 0.05047 -0.01460 AFIX 137 H2SA 2 0.767122 1.206272 0.363780 10.12188 -1.50000 H2SB 2 0.855671 1.084478 0.389540 10.12188 -1.50000 H2SC 2 0.918011 1.201710 0.401334 10.12188 -1.50000 AFIX 0 PART 1 H1 2 0.625968 0.349558 0.594224 11.00000 0.05732 PART -1 S1T 5 0.693117 1.185098 0.475355 10.07209 0.10309 0.04948 = 0.11774 -0.04309 -0.01365 0.00233 C1T 1 0.585500 1.064280 0.480798 10.07209 0.10699 0.09306 = 0.09018 -0.06518 -0.01389 0.01231 AFIX 137 H1TA 2 0.643734 0.994100 0.484956 10.07209 -1.50000 H1TB 2 0.547205 1.096105 0.408311 10.07209 -1.50000 H1TC 2 0.505040 1.034690 0.552187 10.07209 -1.50000 AFIX 0 C2T 1 0.864459 1.123490 0.465844 10.07209 0.08961 0.08669 = 0.08053 -0.05957 -0.00578 0.00492 AFIX 137 H2TA 2 0.854122 1.033842 0.523788 10.07209 -1.50000 H2TB 2 0.931883 1.169881 0.484227 10.07209 -1.50000 H2TC 2 0.901916 1.132754 0.384270 10.07209 -1.50000 AFIX 0 O1T 4 0.653845 1.197539 0.587154 10.07209 0.03312 0.05929 = 0.07622 -0.03309 -0.03669 0.02547 HKLF 4 REM jpm_009_p3_a7_0m_a.res in P-1 REM wR2 = 0.1317, GooF = S = 1.034, Restrained GooF = 1.006 for all data REM R1 = 0.0499 for 4128 Fo > 4sig(Fo) and 0.0517 for all 4381 data REM 394 parameters refined using 375 restraints END WGHT 0.0608 0.8920 REM Highest difference peak 0.445, deepest hole -0.316, 1-sigma level 0.046 Q1 1 0.8096 0.8053 0.3290 11.00000 0.05 0.44 Q2 1 0.4191 0.6934 0.7887 11.00000 0.05 0.40 Q3 1 0.9831 0.8956 0.1307 11.00000 0.05 0.33 Q4 1 0.9125 0.7989 0.9670 11.00000 0.05 0.32 Q5 1 0.3321 0.7170 0.8864 11.00000 0.05 0.32 Q6 1 0.3305 0.8403 0.8353 11.00000 0.05 0.28 ; 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2 -11 0 172.78 8.00 2 -11 0 185.58 8.60 2 -11 0 179.98 8.60 2 -11 0 181.28 7.90 2 -11 0 206.28 9.90 2 -11 0 156.98 8.00 1 -11 0 35.20 3.50 1 -11 0 41.50 2.40 1 -11 0 39.20 2.70 1 -11 0 35.90 3.10 1 -11 0 40.80 3.00 0 -11 0 20.30 2.10 0 -11 0 18.70 2.60 0 -11 0 18.00 1.80 0 -11 0 19.20 1.60 -1 -11 0 120.29 7.00 -1 -11 0 120.89 5.50 -1 -11 0 126.59 6.10 -1 -11 0 109.29 5.90 -2 -11 0 0.00 0.40 -2 -11 0 0.60 0.40 -2 -11 0 0.40 0.70 -2 -11 0 -0.10 0.70 -3 -11 0 181.08 10.00 -3 -11 0 202.38 9.40 -3 -11 0 207.18 8.60 -4 -11 0 64.89 4.20 -4 -11 0 74.19 3.60 -4 -11 0 56.59 4.10 -4 -11 0 75.79 3.30 4 -12 0 27.50 2.00 4 -12 0 23.00 1.30 4 -12 0 23.90 1.60 4 -12 0 20.40 2.00 -4 12 0 22.90 1.60 -4 12 0 19.60 2.00 3 -12 0 0.90 0.80 3 -12 0 0.80 0.70 3 -12 0 1.20 0.50 3 -12 0 1.10 0.50 2 -12 0 -0.10 0.60 2 -12 0 0.00 0.40 2 -12 0 0.60 0.80 1 -12 0 6.10 1.00 1 -12 0 7.80 1.00 1 -12 0 6.80 1.50 1 -12 0 6.00 1.30 0 -12 0 47.50 2.90 0 -12 0 51.89 3.80 0 -12 0 56.69 3.20 0 -12 0 52.89 2.70 -1 -12 0 183.38 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-2 70.39 3.90 -10 -2 -2 76.79 3.70 10 2 2 74.59 3.70 10 2 2 76.19 3.80 -11 -2 -2 92.19 4.10 -11 -2 -2 90.39 4.70 11 2 2 82.19 4.00 10 -3 -2 32.90 1.80 -10 3 2 29.60 1.90 9 -3 -2 157.78 8.60 9 -3 -2 165.08 6.80 9 -3 -2 139.99 8.00 -9 3 2 166.28 7.10 -9 3 2 144.69 7.60 8 -3 -2 134.99 8.10 8 -3 -2 133.89 9.90 -8 3 2 137.39 6.30 7 -3 -2 5.60 2.10 7 -3 -2 6.10 1.80 7 -3 -2 5.90 0.90 7 -3 -2 6.50 1.50 -7 3 2 6.30 1.00 6 -3 -2 782.52 32.20 6 -3 -2 765.52 34.00 6 -3 -2 787.02 31.10 -6 3 2 805.22 30.70 -6 3 2 780.72 37.20 5 -3 -2 59.99 3.90 5 -3 -2 56.69 4.80 5 -3 -2 62.99 3.40 5 -3 -2 52.99 5.90 -5 3 2 62.89 6.30 4 -3 -2 508.05 24.10 4 -3 -2 571.04 22.80 4 -3 -2 590.14 26.70 -4 3 2 574.84 26.00 3 -3 -2 143.09 6.70 3 -3 -2 150.88 7.90 3 -3 -2 145.79 9.10 -3 3 2 142.39 8.80 2 -3 -2 757.72 32.30 -2 3 2 773.92 32.20 1 -3 -2 12.80 2.30 -1 3 2 8.50 0.90 0 -3 -2 6.90 1.10 0 3 2 7.00 1.00 -1 -3 -2 9999.00 372.86 -1 -3 -2 9879.61 372.66 1 3 2 9575.74 372.46 -2 -3 -2 2205.08 77.89 -2 -3 -2 1910.31 78.39 2 3 2 1954.60 78.29 -3 -3 -2 54.09 4.00 -3 -3 -2 49.20 3.50 3 3 2 54.49 3.70 3 3 2 58.49 3.90 -4 -3 -2 11.20 2.10 4 3 2 15.30 1.70 4 3 2 10.00 2.00 -5 -3 -2 2016.00 79.79 -5 -3 -2 1965.00 77.99 5 3 2 2017.50 77.99 5 3 2 2022.70 79.59 -6 -3 -2 1150.28 44.40 -6 -3 -2 1123.09 47.80 6 3 2 1193.28 46.20 6 3 2 1118.29 47.60 -7 -3 -2 590.14 23.60 7 3 2 595.14 25.60 -8 -3 -2 55.59 3.70 -8 -3 -2 59.09 5.00 -8 -3 -2 61.29 3.80 -8 -3 -2 65.19 3.50 -8 -3 -2 67.29 3.70 8 3 2 60.99 3.10 8 3 2 57.29 4.80 8 3 2 61.79 3.60 -9 -3 -2 65.09 5.10 -9 -3 -2 69.29 3.60 -9 -3 -2 64.59 3.80 9 3 2 66.99 3.60 9 3 2 60.69 3.60 9 3 2 65.29 4.90 -10 -3 -2 2.00 0.50 -10 -3 -2 4.10 1.20 -10 -3 -2 3.40 0.80 10 3 2 2.80 0.70 10 -4 -2 1.20 0.40 -10 4 2 0.80 0.50 9 -4 -2 140.09 5.90 9 -4 -2 123.39 6.40 -9 4 2 141.19 6.10 -9 4 2 123.49 6.40 8 -4 -2 83.29 5.00 8 -4 -2 90.89 4.30 8 -4 -2 84.29 7.20 8 -4 -2 92.39 6.00 -8 4 2 90.39 4.50 7 -4 -2 40.60 2.50 7 -4 -2 38.10 3.70 7 -4 -2 41.90 3.60 7 -4 -2 46.50 5.10 -7 4 2 41.40 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1.70 8 -8 3 8.40 1.00 8 -8 3 9.10 0.80 6 7 -3 2.60 0.90 -6 -7 3 2.90 0.90 -6 -7 3 1.80 0.50 -6 -7 3 1.90 0.50 -6 -7 3 2.50 0.90 5 7 -3 53.09 3.30 -5 -7 3 52.99 2.90 -5 -7 3 50.59 3.20 -5 -7 3 55.19 4.10 -5 -7 3 52.99 3.20 -5 -7 3 53.29 3.40 4 7 -3 11.20 1.50 -4 -7 3 15.20 1.60 -4 -7 3 10.60 2.10 -4 -7 3 16.50 1.90 -4 -7 3 14.60 1.30 -4 -7 3 10.50 1.70 3 7 -3 9.30 1.50 -3 -7 3 13.00 1.60 -3 -7 3 13.40 1.80 -3 -7 3 9.40 1.60 -3 -7 3 9.00 2.10 -3 -7 3 14.60 1.30 2 7 -3 0.80 0.70 -2 -7 3 0.60 0.40 -2 -7 3 0.10 0.70 -2 -7 3 0.50 0.90 -2 -7 3 0.70 1.00 -2 -7 3 0.60 0.60 -1 -7 3 0.60 0.80 -1 -7 3 2.20 1.00 -1 -7 3 1.70 0.60 -1 -7 3 2.70 0.90 -1 -7 3 1.40 1.10 0 -7 3 5.60 1.40 0 -7 3 7.00 1.30 0 -7 3 7.10 1.00 0 -7 3 6.20 1.70 1 -7 3 264.97 12.70 1 -7 3 255.47 11.30 1 -7 3 255.17 11.20 1 -7 3 229.18 11.30 1 -7 3 247.08 10.50 2 -7 3 82.29 4.20 2 -7 3 89.49 4.90 2 -7 3 88.59 4.90 2 -7 3 74.09 4.80 2 -7 3 91.79 6.20 2 -7 3 83.49 3.90 3 -7 3 18.00 1.50 3 -7 3 19.20 2.40 3 -7 3 15.70 2.60 3 -7 3 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25.90 3.30 -4 -5 3 36.40 2.90 -3 -5 3 45.80 2.60 -2 -5 3 7.90 1.00 -1 -5 3 15.80 2.80 -1 -5 3 14.10 1.20 0 5 -3 1.40 1.90 0 -5 3 4.90 1.60 0 -5 3 1.80 0.70 -1 5 -3 20.30 4.10 1 -5 3 16.60 1.70 1 -5 3 17.20 2.80 -2 5 -3 28.50 5.20 2 -5 3 27.10 2.10 2 -5 3 19.50 3.20 2 -5 3 30.60 3.40 -3 5 -3 -0.30 1.90 3 -5 3 1.20 0.60 3 -5 3 2.70 1.40 3 -5 3 1.00 0.50 4 -5 3 2.20 0.60 4 -5 3 0.70 0.60 4 -5 3 1.30 1.20 5 -5 3 5.70 1.20 5 -5 3 5.90 2.20 5 -5 3 4.40 0.90 -6 5 -3 9.70 1.40 6 -5 3 10.70 1.30 6 -5 3 9.30 1.70 6 -5 3 10.00 1.00 6 -5 3 12.70 3.20 6 -5 3 7.60 1.40 6 -5 3 7.80 1.10 -7 5 -3 81.19 5.00 -7 5 -3 84.99 6.00 7 -5 3 78.49 4.00 7 -5 3 87.39 5.00 7 -5 3 79.69 7.40 7 -5 3 87.89 6.30 7 -5 3 76.19 4.70 7 -5 3 82.79 3.90 -8 5 -3 62.09 3.60 -8 5 -3 67.69 5.10 8 -5 3 69.59 5.40 8 -5 3 60.59 6.40 8 -5 3 65.69 3.10 8 -5 3 59.19 3.20 8 -5 3 60.69 3.50 -9 5 -3 2.50 0.70 -9 5 -3 0.90 1.00 9 -5 3 1.30 0.60 9 -5 3 1.30 0.40 -10 5 -3 2.70 1.10 -10 5 -3 4.60 0.70 10 -5 3 4.40 0.60 8 4 -3 16.30 1.30 8 4 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3 46.90 3.10 5 -4 3 48.90 5.00 -6 4 -3 129.69 6.30 6 -4 3 146.39 9.90 6 -4 3 137.59 6.80 6 -4 3 136.19 6.30 -7 4 -3 569.24 25.70 -7 4 -3 575.74 23.50 7 -4 3 601.84 23.30 7 -4 3 596.54 28.40 7 -4 3 604.44 26.10 7 -4 3 584.34 23.50 7 -4 3 588.94 24.00 7 -4 3 586.34 23.00 -8 4 -3 6.10 1.10 -8 4 -3 10.10 2.30 8 -4 3 8.20 0.90 8 -4 3 6.90 2.40 8 -4 3 9.20 1.10 8 -4 3 8.80 1.30 8 -4 3 11.30 2.70 -9 4 -3 47.30 4.10 -9 4 -3 46.70 2.90 9 -4 3 53.39 5.70 9 -4 3 47.60 2.60 -10 4 -3 74.19 3.70 -10 4 -3 72.59 4.70 10 -4 3 75.19 3.50 9 3 -3 13.80 1.20 9 3 -3 15.90 1.20 -9 -3 3 13.50 1.30 -9 -3 3 17.90 1.20 8 3 -3 0.40 0.50 8 3 -3 0.30 0.40 -8 -3 3 0.50 0.60 -8 -3 3 0.40 0.40 7 3 -3 2.10 0.70 7 3 -3 2.60 0.80 7 3 -3 2.60 1.30 -7 -3 3 2.20 0.80 -7 -3 3 3.70 0.80 -7 -3 3 2.40 0.90 -7 -3 3 3.20 1.00 6 3 -3 154.78 8.70 6 3 -3 157.18 7.40 6 3 -3 168.28 7.90 -6 -3 3 168.08 7.20 -6 -3 3 164.38 8.00 -6 -3 3 159.58 7.60 -6 -3 3 160.98 8.00 -6 -3 3 157.28 8.80 5 3 -3 13.90 2.00 -5 -3 3 14.80 1.40 4 3 -3 203.68 10.10 -4 -3 3 208.88 9.80 -4 -3 3 214.48 12.00 3 3 -3 15.50 1.80 2 3 -3 530.15 28.10 2 3 -3 564.44 23.00 -2 -3 3 615.04 25.20 1 3 -3 93.09 6.50 -1 -3 3 80.69 5.60 0 3 -3 249.97 13.70 0 -3 3 242.18 11.90 -1 3 -3 60.59 5.70 1 -3 3 58.09 4.20 -2 3 -3 960.10 42.70 2 -3 3 977.70 39.10 -3 3 -3 45.80 5.60 3 -3 3 47.20 4.00 3 -3 3 48.30 3.60 3 -3 3 43.60 2.70 -4 3 -3 8.90 3.10 4 -3 3 9.70 1.20 4 -3 3 6.90 2.00 4 -3 3 10.80 2.00 -5 3 -3 39.70 6.10 5 -3 3 29.30 3.80 5 -3 3 34.70 2.40 -6 3 -3 224.68 9.70 6 -3 3 232.58 10.10 6 -3 3 223.78 13.20 6 -3 3 234.78 9.70 -7 3 -3 190.68 9.90 -7 3 -3 168.68 7.90 7 -3 3 199.98 10.30 7 -3 3 166.38 7.40 7 -3 3 171.38 7.90 7 -3 3 176.78 7.70 7 -3 3 165.48 11.40 -8 3 -3 492.35 20.20 -8 3 -3 499.25 22.50 8 -3 3 513.15 25.10 8 -3 3 496.35 19.90 -9 3 -3 12.10 2.30 -9 3 -3 7.60 1.20 9 -3 3 10.60 1.20 -10 3 -3 15.10 2.50 -10 3 -3 13.70 1.30 10 -3 3 15.00 1.20 9 2 -3 0.20 0.50 9 2 -3 1.40 0.50 -9 -2 3 1.10 0.40 -9 -2 3 0.50 0.50 8 2 -3 11.10 1.50 8 2 -3 10.30 1.40 8 2 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21.70 1.70 6 -8 4 22.50 2.90 6 -8 4 21.50 1.40 6 -8 4 18.10 2.00 -7 8 -4 12.10 1.30 -7 8 -4 9.50 1.90 7 -8 4 9.90 1.80 7 -8 4 11.80 1.00 7 -8 4 14.00 1.30 6 7 -4 1.10 0.50 -6 -7 4 1.30 0.60 -6 -7 4 1.40 0.50 5 7 -4 -0.10 0.50 -5 -7 4 0.00 0.40 -5 -7 4 0.10 0.60 -5 -7 4 0.30 0.50 -5 -7 4 -0.20 0.30 -5 -7 4 0.20 0.60 4 7 -4 78.69 4.30 -4 -7 4 83.69 3.90 -4 -7 4 79.89 4.40 -4 -7 4 74.89 5.10 -4 -7 4 85.09 4.50 -4 -7 4 79.09 4.30 3 7 -4 332.07 14.40 -3 -7 4 354.66 14.10 -3 -7 4 354.76 14.70 -3 -7 4 343.57 14.90 -3 -7 4 341.47 16.00 -3 -7 4 339.67 14.70 2 7 -4 1.70 0.70 -2 -7 4 2.10 1.00 -2 -7 4 2.50 1.20 -2 -7 4 1.50 0.80 -2 -7 4 1.20 0.80 -2 -7 4 1.60 0.60 -1 -7 4 9.20 1.60 -1 -7 4 12.10 1.80 -1 -7 4 8.00 1.90 -1 -7 4 9.70 1.50 -1 -7 4 11.80 1.70 0 -7 4 91.39 4.50 0 -7 4 92.19 5.10 0 -7 4 94.09 5.10 0 -7 4 90.89 5.20 0 -7 4 85.69 6.10 1 -7 4 16.10 2.40 1 -7 4 15.10 1.40 1 -7 4 14.30 1.90 1 -7 4 15.30 1.90 1 -7 4 16.80 1.80 2 -7 4 184.08 7.80 2 -7 4 191.08 9.00 2 -7 4 173.58 8.90 2 -7 4 182.28 8.10 2 -7 4 196.28 10.30 2 -7 4 188.38 8.90 3 -7 4 40.60 2.60 3 -7 4 41.90 2.30 3 -7 4 37.60 4.00 3 -7 4 46.30 3.20 3 -7 4 41.50 3.20 3 -7 4 44.00 3.30 4 -7 4 4.20 1.20 4 -7 4 3.00 0.80 4 -7 4 1.80 1.80 -5 7 -4 76.09 4.40 5 -7 4 73.89 4.60 5 -7 4 82.09 4.10 5 -7 4 83.89 4.90 5 -7 4 86.59 6.20 5 -7 4 75.39 4.50 5 -7 4 78.89 3.80 -6 7 -4 31.90 2.30 -6 7 -4 32.10 2.40 -6 7 -4 28.80 3.50 6 -7 4 32.60 2.50 6 -7 4 29.90 1.90 6 -7 4 37.10 5.10 6 -7 4 30.40 3.70 6 -7 4 34.20 2.20 6 -7 4 30.90 2.60 -7 7 -4 16.40 2.60 -7 7 -4 14.30 1.50 7 -7 4 18.70 2.70 7 -7 4 14.40 1.20 7 -7 4 15.80 1.70 7 -7 4 14.90 1.50 7 -7 4 13.80 2.60 -8 7 -4 42.50 2.50 -8 7 -4 43.90 3.60 8 -7 4 39.80 2.40 8 -7 4 43.40 2.20 8 -7 4 43.30 3.70 7 6 -4 1.30 0.50 7 6 -4 0.90 0.40 -7 -6 4 1.50 0.60 6 6 -4 61.79 3.40 6 6 -4 61.29 3.00 -6 -6 4 61.69 3.50 -6 -6 4 65.99 3.10 -6 -6 4 64.39 3.40 -6 -6 4 53.29 3.70 5 6 -4 17.20 1.80 -5 -6 4 23.90 2.10 -5 -6 4 15.90 1.90 -5 -6 4 23.00 1.60 -5 -6 4 17.30 2.30 -5 -6 4 21.70 1.70 4 6 -4 109.99 5.50 -4 -6 4 122.09 6.90 -4 -6 4 118.69 5.80 -4 -6 4 97.59 5.40 -4 -6 4 93.69 5.60 -4 -6 4 102.09 5.00 3 6 -4 1.60 0.70 -3 -6 4 1.70 1.00 -3 -6 4 0.70 0.60 -3 -6 4 1.40 0.90 -3 -6 4 1.00 0.80 -3 -6 4 0.50 0.70 2 6 -4 58.39 3.70 -2 -6 4 65.29 3.30 -2 -6 4 60.29 3.90 -2 -6 4 61.69 4.10 -2 -6 4 67.39 3.90 -2 -6 4 60.29 4.80 -1 -6 4 179.28 8.50 -1 -6 4 193.98 9.80 -1 -6 4 179.48 7.90 -1 -6 4 181.08 9.90 0 -6 4 133.09 7.40 0 -6 4 114.09 5.80 0 -6 4 125.19 6.40 0 -6 4 124.39 6.20 0 -6 4 104.89 6.20 -1 6 -4 68.49 14.50 1 -6 4 73.09 3.80 1 -6 4 82.39 4.60 2 -6 4 64.39 4.50 2 -6 4 66.39 4.50 2 -6 4 58.69 3.20 2 -6 4 53.99 5.30 3 -6 4 78.69 4.70 3 -6 4 81.59 3.80 3 -6 4 78.09 5.80 3 -6 4 76.09 4.70 3 -6 4 85.69 4.70 3 -6 4 81.79 4.00 -4 6 -4 0.00 0.50 4 -6 4 -0.10 0.70 4 -6 4 0.00 0.60 4 -6 4 1.40 1.20 4 -6 4 0.90 0.50 4 -6 4 1.00 0.60 4 -6 4 0.50 0.40 -5 6 -4 7.30 1.30 5 -6 4 6.20 1.40 5 -6 4 4.80 0.90 5 -6 4 4.80 1.10 5 -6 4 5.60 2.30 5 -6 4 4.70 0.80 5 -6 4 4.90 1.20 5 -6 4 4.40 1.70 -6 6 -4 24.60 3.50 -6 6 -4 34.00 2.40 -6 6 -4 34.40 2.60 6 -6 4 33.40 2.70 6 -6 4 32.70 2.70 6 -6 4 32.70 2.30 6 -6 4 32.80 4.80 6 -6 4 34.40 2.60 6 -6 4 31.80 2.00 6 -6 4 27.30 3.60 -7 6 -4 0.40 1.00 -7 6 -4 0.00 0.60 7 -6 4 0.40 0.40 7 -6 4 -0.90 1.50 7 -6 4 -0.70 1.00 7 -6 4 0.30 0.70 7 -6 4 0.50 0.60 -8 6 -4 38.90 3.70 -8 6 -4 38.30 2.40 8 -6 4 36.50 2.00 8 -6 4 34.20 2.00 8 -6 4 39.70 2.40 8 -6 4 33.50 2.70 8 -6 4 39.60 3.80 -9 6 -4 2.00 1.00 -9 6 -4 1.40 0.60 9 -6 4 2.30 0.40 9 -6 4 1.50 0.40 7 5 -4 42.90 2.30 7 5 -4 39.90 2.50 -7 -5 4 43.50 2.20 -7 -5 4 39.80 2.60 6 5 -4 30.80 2.30 6 5 -4 29.50 1.90 -6 -5 4 31.60 4.70 -6 -5 4 28.50 1.90 -6 -5 4 30.20 2.40 -6 -5 4 26.90 2.20 5 5 -4 20.20 1.90 5 5 -4 17.80 1.50 -5 -5 4 12.70 1.80 -5 -5 4 21.60 2.10 -5 -5 4 18.90 2.40 -5 -5 4 14.30 1.50 -5 -5 4 14.80 1.40 4 5 -4 184.98 8.90 -4 -5 4 199.78 9.20 -4 -5 4 185.68 8.60 -4 -5 4 191.68 9.20 -4 -5 4 181.38 10.00 -4 -5 4 200.58 8.80 -4 -5 4 199.38 8.40 3 5 -4 41.70 3.00 -3 -5 4 40.10 4.00 -3 -5 4 33.20 3.40 -3 -5 4 30.70 3.40 -3 -5 4 39.80 3.20 -3 -5 4 35.90 2.30 -2 -5 4 29.70 2.00 -1 -5 4 418.36 17.30 -1 -5 4 426.36 21.10 -1 -5 4 402.96 16.60 0 5 -4 173.08 13.00 0 -5 4 169.88 7.60 0 -5 4 189.78 11.30 0 -5 4 179.48 8.30 -1 5 -4 64.79 7.70 1 -5 4 64.69 5.80 1 -5 4 65.89 3.90 -2 5 -4 -0.80 1.90 2 -5 4 0.20 0.40 2 -5 4 1.60 0.60 2 -5 4 0.50 1.70 -3 5 -4 206.48 16.20 3 -5 4 223.08 9.80 3 -5 4 218.98 11.80 3 -5 4 208.08 9.00 4 -5 4 0.70 0.60 4 -5 4 0.00 0.40 4 -5 4 0.50 1.30 -5 5 -4 47.50 3.30 5 -5 4 53.89 3.00 5 -5 4 54.49 2.70 5 -5 4 44.40 3.70 5 -5 4 50.69 5.90 5 -5 4 61.99 3.70 5 -5 4 53.79 3.50 -6 5 -4 7.90 1.40 -6 5 -4 7.30 1.20 -6 5 -4 8.50 2.10 6 -5 4 10.00 1.60 6 -5 4 9.30 2.20 6 -5 4 8.40 1.50 6 -5 4 6.00 1.50 6 -5 4 7.00 1.10 6 -5 4 7.80 2.60 6 -5 4 6.80 0.90 -7 5 -4 52.29 3.20 -7 5 -4 59.79 4.90 -7 5 -4 50.69 3.60 7 -5 4 52.29 2.90 7 -5 4 52.99 2.80 7 -5 4 60.49 6.10 7 -5 4 56.39 3.70 7 -5 4 56.19 3.20 7 -5 4 58.79 5.10 -8 5 -4 0.50 1.50 -8 5 -4 1.10 0.70 8 -5 4 1.20 1.40 8 -5 4 1.30 0.70 8 -5 4 1.30 0.50 8 -5 4 0.50 0.40 -9 5 -4 16.80 2.40 -9 5 -4 21.60 1.60 9 -5 4 21.30 1.30 9 -5 4 18.60 1.30 -10 5 -4 1.10 0.40 -10 5 -4 0.10 0.70 10 -5 4 -0.20 0.30 8 4 -4 23.40 1.50 8 4 -4 21.60 1.60 -8 -4 4 24.60 1.40 -8 -4 4 22.20 1.70 7 4 -4 11.60 1.20 7 4 -4 13.10 1.40 -7 -4 4 13.00 1.60 -7 -4 4 11.20 1.10 6 4 -4 132.19 7.70 6 4 -4 136.89 6.80 6 4 -4 135.79 6.30 -6 -4 4 152.88 6.30 -6 -4 4 145.89 6.90 -6 -4 4 137.79 6.50 -6 -4 4 129.39 6.90 5 4 -4 49.90 2.90 5 4 -4 47.40 3.90 5 4 -4 49.99 3.40 -5 -4 4 54.99 3.60 -5 -4 4 50.69 3.60 -5 -4 4 50.19 3.10 -5 -4 4 50.09 4.10 -5 -4 4 53.19 2.90 4 4 -4 12.50 2.10 4 4 -4 11.20 2.00 4 4 -4 13.10 1.40 -4 -4 4 12.90 1.90 -4 -4 4 14.50 1.60 -4 -4 4 13.00 2.40 -4 -4 4 12.20 1.20 -4 -4 4 14.30 1.50 -3 -4 4 19.70 1.60 -2 -4 4 20.20 3.70 -2 -4 4 20.00 2.00 -2 -4 4 19.30 1.50 -1 -4 4 346.37 14.10 -1 -4 4 320.07 16.70 0 4 -4 202.28 13.50 0 -4 4 213.38 9.40 0 -4 4 218.68 11.90 -1 4 -4 1344.47 59.59 1 -4 4 1383.96 55.89 1 -4 4 1372.76 53.19 -2 4 -4 416.26 23.80 2 -4 4 435.36 17.90 2 -4 4 429.26 19.50 2 -4 4 455.45 20.20 -3 4 -4 46.20 6.40 3 -4 4 51.49 4.60 3 -4 4 52.39 4.70 -4 4 -4 17.10 4.50 4 -4 4 15.90 1.30 4 -4 4 16.30 4.90 4 -4 4 14.50 1.60 -5 4 -4 602.44 41.30 5 -4 4 570.24 23.70 5 -4 4 605.44 27.30 5 -4 4 560.04 23.00 -6 4 -4 10.00 1.40 -6 4 -4 11.10 1.40 6 -4 4 9.90 1.60 6 -4 4 10.30 1.00 6 -4 4 11.10 1.40 6 -4 4 8.50 3.90 6 -4 4 8.40 1.20 6 -4 4 11.90 2.50 6 -4 4 12.70 1.60 -7 4 -4 203.18 10.70 -7 4 -4 192.18 8.50 -7 4 -4 173.08 8.60 7 -4 4 194.58 8.20 7 -4 4 189.18 8.90 7 -4 4 186.38 8.40 7 -4 4 204.28 10.90 7 -4 4 190.78 12.30 7 -4 4 190.18 8.00 -8 4 -4 45.30 4.20 -8 4 -4 41.40 2.70 8 -4 4 46.20 4.40 8 -4 4 43.10 2.30 8 -4 4 42.20 2.70 8 -4 4 44.10 5.30 8 -4 4 41.60 2.40 -9 4 -4 26.00 1.90 -9 4 -4 24.30 2.90 9 -4 4 25.70 1.50 9 -4 4 23.70 1.60 -10 4 -4 1.90 0.60 -10 4 -4 1.60 0.90 10 -4 4 1.30 0.40 8 3 -4 35.80 2.30 8 3 -4 35.00 2.30 -8 -3 4 37.30 2.50 -8 -3 4 33.30 2.00 7 3 -4 1.10 0.80 7 3 -4 1.50 1.00 7 3 -4 2.10 0.80 -7 -3 4 1.90 0.80 -7 -3 4 2.10 0.60 -7 -3 4 1.70 1.00 6 3 -4 5.50 1.00 6 3 -4 4.90 1.70 6 3 -4 5.50 1.20 -6 -3 4 8.40 1.50 -6 -3 4 5.80 1.10 -6 -3 4 5.10 1.20 -6 -3 4 8.70 1.10 5 3 -4 25.00 2.00 5 3 -4 26.30 2.90 5 3 -4 26.00 2.40 -5 -3 4 28.80 2.50 -5 -3 4 29.00 1.90 -5 -3 4 29.60 2.20 4 3 -4 53.99 3.80 -4 -3 4 43.90 2.60 3 3 -4 68.89 4.30 -3 -3 4 73.99 3.60 -3 -3 4 78.49 6.20 2 3 -4 1447.36 57.99 -2 -3 4 1489.85 57.89 -2 -3 4 1547.95 60.99 1 3 -4 351.96 17.40 -1 -3 4 332.27 16.00 -1 -3 4 292.77 15.20 0 3 -4 6.00 2.20 0 -3 4 4.90 0.90 -1 3 -4 140.99 10.10 1 -3 4 132.79 6.60 1 -3 4 120.69 7.60 -2 3 -4 460.05 23.80 2 -3 4 413.66 19.50 2 -3 4 471.25 20.00 -3 3 -4 45.00 5.80 3 -3 4 45.10 3.80 3 -3 4 46.50 2.80 3 -3 4 41.60 4.80 -4 3 -4 952.30 46.30 4 -3 4 977.40 39.10 4 -3 4 1032.30 40.70 4 -3 4 1031.90 42.20 -5 3 -4 25.60 5.40 5 -3 4 30.80 4.00 5 -3 4 25.90 1.80 5 -3 4 24.20 2.00 -6 3 -4 205.88 9.10 6 -3 4 214.18 12.80 6 -3 4 217.88 9.60 6 -3 4 209.38 9.00 -7 3 -4 280.17 14.80 -7 3 -4 344.97 15.80 -7 3 -4 323.37 13.40 7 -3 4 319.37 13.70 7 -3 4 320.37 17.60 7 -3 4 314.17 13.00 7 -3 4 344.17 16.00 7 -3 4 327.57 13.20 7 -3 4 326.07 13.40 -8 3 -4 5.40 1.70 -8 3 -4 3.00 0.90 8 -3 4 5.00 0.80 8 -3 4 5.00 0.90 8 -3 4 5.40 2.00 8 -3 4 4.60 0.70 -9 3 -4 1.90 0.80 -9 3 -4 0.60 1.20 9 -3 4 0.10 0.50 -10 3 -4 1.50 0.70 -10 3 -4 0.50 1.00 10 -3 4 0.80 0.40 9 2 -4 1.50 0.60 9 2 -4 1.40 0.40 8 2 -4 0.80 0.50 8 2 -4 -0.20 0.40 -8 -2 4 0.30 0.70 -8 -2 4 0.00 0.50 -8 -2 4 0.00 0.40 7 2 -4 112.79 5.70 7 2 -4 115.79 6.00 7 2 -4 122.39 7.30 -7 -2 4 136.89 6.40 -7 -2 4 111.89 6.20 -7 -2 4 130.69 5.60 6 2 -4 106.19 5.60 6 2 -4 104.19 6.50 6 2 -4 107.09 5.20 -6 -2 4 111.99 5.40 -6 -2 4 118.49 5.90 -6 -2 4 92.39 4.90 5 2 -4 382.26 15.90 5 2 -4 388.16 16.10 5 2 -4 368.36 16.90 -5 -2 4 380.06 16.20 -5 -2 4 370.76 15.90 -5 -2 4 371.46 15.30 4 2 -4 695.33 28.60 -4 -2 4 676.93 27.20 -4 -2 4 709.83 30.90 3 2 -4 213.28 9.60 -3 -2 4 215.18 9.20 -3 -2 4 188.68 11.10 2 2 -4 60.39 4.80 2 2 -4 51.29 3.20 -2 -2 4 51.59 4.40 1 2 -4 611.94 27.00 -1 -2 4 582.74 25.70 0 2 -4 1195.58 50.79 0 -2 4 1218.68 48.50 -1 2 -4 5.70 2.10 1 -2 4 8.10 1.80 -2 2 -4 23.60 3.70 2 -2 4 23.40 2.50 2 -2 4 20.70 2.80 -3 2 -4 972.40 42.70 3 -2 4 987.10 38.60 3 -2 4 968.20 37.00 3 -2 4 867.61 38.80 -4 2 -4 76.89 7.50 4 -2 4 70.59 4.10 4 -2 4 62.39 4.60 -5 2 -4 69.49 7.90 5 -2 4 74.39 3.90 5 -2 4 71.39 5.90 -6 2 -4 38.00 2.40 -6 2 -4 37.50 6.80 6 -2 4 43.20 4.70 6 -2 4 39.90 3.10 6 -2 4 40.80 2.40 -7 2 -4 512.95 21.70 -7 2 -4 445.86 19.50 7 -2 4 519.05 22.00 7 -2 4 441.16 19.50 7 -2 4 459.05 18.90 -8 2 -4 198.98 10.70 -8 2 -4 187.98 8.50 8 -2 4 198.48 12.60 8 -2 4 186.88 8.30 -9 2 -4 -0.20 0.50 -9 2 -4 -0.30 0.80 9 -2 4 0.00 0.40 9 -2 4 -0.20 1.40 -10 2 -4 3.00 0.70 -10 2 -4 3.50 1.30 10 -2 4 3.00 0.60 -11 2 -4 49.50 2.60 -11 2 -4 48.60 3.30 11 -2 4 51.19 2.40 9 1 -4 12.30 1.10 -9 -1 4 12.30 1.00 8 1 -4 6.90 1.10 8 1 -4 7.40 1.90 -8 -1 4 5.70 1.10 7 1 -4 353.06 16.20 7 1 -4 335.27 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3.50 5 4 -7 72.29 3.90 -5 -4 7 67.19 4.10 4 4 -7 4.20 0.90 -4 -4 7 3.60 1.00 -4 -4 7 4.90 1.00 3 4 -7 292.97 13.00 -3 -4 7 305.47 13.20 -3 -4 7 316.67 13.50 2 4 -7 14.30 1.60 -2 -4 7 12.10 1.50 -2 -4 7 11.00 1.80 -2 -4 7 12.70 1.90 1 4 -7 0.90 0.60 -1 -4 7 0.40 0.60 -1 -4 7 0.20 0.50 -1 -4 7 1.80 0.70 0 -4 7 62.89 4.20 0 -4 7 67.09 4.00 0 -4 7 68.99 4.20 0 -4 7 68.09 4.90 1 -4 7 31.60 1.80 1 -4 7 27.20 2.50 1 -4 7 29.20 2.40 1 -4 7 27.70 3.10 1 -4 7 28.20 2.50 2 -4 7 79.89 4.70 2 -4 7 73.49 5.50 2 -4 7 78.59 4.10 2 -4 7 85.89 4.70 2 -4 7 81.29 4.70 2 -4 7 80.39 3.80 -3 4 -7 34.70 2.80 3 -4 7 40.70 3.00 3 -4 7 35.60 2.70 3 -4 7 32.10 2.80 3 -4 7 39.20 3.80 3 -4 7 34.30 2.10 3 -4 7 33.10 2.10 -4 4 -7 1.40 0.80 4 -4 7 5.60 1.70 4 -4 7 2.30 0.60 4 -4 7 2.50 0.90 4 -4 7 3.10 1.10 4 -4 7 3.10 0.60 4 -4 7 2.70 1.00 -5 4 -7 122.29 5.80 -5 4 -7 121.59 7.50 -5 4 -7 133.69 9.60 5 -4 7 124.79 5.90 5 -4 7 130.39 7.30 5 -4 7 118.89 5.60 5 -4 7 125.49 9.20 5 -4 7 122.19 6.50 -6 4 -7 26.80 3.40 -6 4 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3 -3 7 2.40 0.90 3 -3 7 2.50 0.60 -4 3 -7 344.27 17.40 4 -3 7 388.76 17.30 4 -3 7 400.56 19.00 4 -3 7 383.76 16.10 4 -3 7 368.96 15.40 4 -3 7 360.96 17.40 -5 3 -7 18.50 1.90 -5 3 -7 12.70 2.50 -5 3 -7 17.40 1.70 5 -3 7 23.80 3.80 5 -3 7 16.40 1.90 5 -3 7 17.20 1.50 5 -3 7 18.70 1.40 5 -3 7 19.20 1.90 -6 3 -7 3.10 1.40 -6 3 -7 2.10 1.40 -6 3 -7 4.10 1.10 6 -3 7 4.30 0.70 6 -3 7 3.40 1.10 6 -3 7 3.40 1.90 6 -3 7 3.30 1.50 6 -3 7 2.50 1.10 -7 3 -7 5.80 1.70 -7 3 -7 5.90 1.20 -7 3 -7 5.30 0.90 7 -3 7 6.10 0.90 7 -3 7 4.90 1.70 7 -3 7 6.10 0.80 7 -3 7 6.30 1.20 7 -3 7 7.60 2.50 -8 3 -7 8.70 1.20 -8 3 -7 8.90 1.30 -8 3 -7 12.80 2.40 8 -3 7 11.10 1.00 8 -3 7 11.00 4.50 8 -3 7 10.00 1.00 8 -3 7 13.20 2.50 -9 3 -7 0.90 0.60 -9 3 -7 0.40 0.40 -9 3 -7 0.50 1.00 9 -3 7 0.60 0.40 9 -3 7 0.80 0.30 7 2 -7 2.50 0.50 6 2 -7 17.40 1.70 6 2 -7 17.70 1.40 -6 -2 7 18.90 1.80 5 2 -7 0.50 0.60 5 2 -7 0.80 0.50 -5 -2 7 0.00 0.60 -5 -2 7 0.70 0.60 4 2 -7 368.36 15.70 4 2 -7 381.96 15.30 -4 -2 7 374.66 16.20 -4 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12.00 1.90 6 -10 -7 1.00 0.40 6 -10 -7 1.80 0.60 6 -10 -7 0.80 0.80 -6 10 7 1.50 1.10 5 -10 -7 65.09 3.30 5 -10 -7 59.49 4.00 5 -10 -7 66.19 3.20 5 -10 -7 69.49 4.20 4 -10 -7 -0.70 0.40 4 -10 -7 0.30 0.50 4 -10 -7 0.50 0.90 4 -10 -7 -0.10 0.70 4 -10 -7 1.50 1.50 3 -10 -7 110.59 5.10 3 -10 -7 109.19 4.90 3 -10 -7 99.79 5.80 3 -10 -7 106.79 5.90 3 -10 -7 110.19 8.60 2 -10 -7 24.50 2.50 2 -10 -7 19.70 3.00 2 -10 -7 25.60 1.80 2 -10 -7 25.50 1.70 2 -10 -7 27.50 4.20 2 -10 -7 25.50 2.60 1 -10 -7 24.90 2.40 1 -10 -7 29.50 1.90 1 -10 -7 27.70 4.30 1 -10 -7 24.40 3.00 1 -10 -7 27.50 1.80 0 -10 -7 2.80 0.70 0 -10 -7 2.90 1.70 0 -10 -7 3.00 0.70 0 -10 -7 0.60 0.90 0 -10 -7 4.20 1.20 0 -10 -7 2.40 1.40 -1 -10 -7 144.99 9.50 -1 -10 -7 135.39 7.10 -1 -10 -7 139.49 6.20 -1 -10 -7 148.29 6.80 -1 -10 -7 136.99 8.00 1 10 7 149.88 9.80 -2 -10 -7 16.80 1.50 -2 -10 -7 23.20 4.20 -2 -10 -7 19.10 1.90 -2 -10 -7 15.00 2.00 -2 -10 -7 17.80 2.60 -3 -10 -7 8.40 1.50 -3 -10 -7 4.70 1.30 -3 -10 -7 5.80 1.70 -3 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0.80 -6 -7 -13 0.70 0.50 -6 -7 -13 0.90 0.60 -6 -7 -13 0.80 0.70 -6 -7 -13 0.80 0.70 6 7 13 0.50 0.50 -7 -7 -13 0.40 0.40 -7 -7 -13 0.30 0.40 -7 -7 -13 -0.10 0.50 7 7 13 0.30 0.30 3 -8 -13 8.40 1.00 3 -8 -13 8.80 0.80 3 -8 -13 6.60 0.70 -3 8 13 8.20 0.80 2 -8 -13 14.90 1.50 2 -8 -13 16.00 1.20 2 -8 -13 14.50 1.40 2 -8 -13 15.40 1.10 1 -8 -13 29.70 1.80 1 -8 -13 26.00 1.80 1 -8 -13 27.00 2.00 1 -8 -13 25.70 2.20 -1 8 13 26.60 2.80 0 -8 -13 0.60 0.60 0 -8 -13 0.70 0.50 0 -8 -13 0.50 0.80 0 -8 -13 0.60 0.50 0 8 13 1.40 0.80 -1 -8 -13 120.29 5.50 -1 -8 -13 117.69 5.80 -1 -8 -13 120.99 6.30 -1 -8 -13 130.19 5.50 1 8 13 121.59 6.20 1 8 13 127.19 5.40 -2 -8 -13 13.20 1.20 -2 -8 -13 14.00 1.90 -2 -8 -13 11.30 1.20 -2 -8 -13 15.90 1.60 2 8 13 11.30 1.10 -3 -8 -13 0.80 0.80 -3 -8 -13 1.70 0.60 -3 -8 -13 0.60 0.50 -3 -8 -13 1.40 0.70 3 8 13 1.60 0.50 -4 -8 -13 5.60 1.00 -4 -8 -13 8.70 1.00 -4 -8 -13 7.70 1.40 -4 -8 -13 8.10 1.10 4 8 13 6.50 0.90 -5 -8 -13 18.80 1.90 -5 -8 -13 18.90 1.80 -5 -8 -13 21.40 1.60 -6 -8 -13 11.20 1.30 -6 -8 -13 13.00 1.40 -6 -8 -13 11.00 1.20 -6 -8 -13 13.10 1.20 6 8 13 14.30 1.10 -7 -8 -13 59.49 3.10 -7 -8 -13 58.19 3.10 -7 -8 -13 65.59 3.00 -7 -8 -13 57.99 2.90 7 8 13 67.39 2.90 2 -9 -13 1.20 0.40 2 -9 -13 0.70 0.70 2 -9 -13 2.00 0.50 2 -9 -13 0.90 0.60 1 -9 -13 0.50 0.60 1 -9 -13 0.40 0.50 1 -9 -13 -0.30 0.70 1 -9 -13 0.40 0.40 0 -9 -13 4.60 0.70 0 -9 -13 5.50 0.80 0 -9 -13 4.40 1.10 0 -9 -13 4.40 0.90 0 9 13 4.40 1.10 -1 -9 -13 2.00 0.70 -1 -9 -13 2.70 0.60 -1 -9 -13 2.50 0.60 -1 -9 -13 1.40 0.90 1 9 13 2.10 0.60 1 9 13 3.30 1.20 -2 -9 -13 109.69 4.90 -2 -9 -13 113.99 5.90 -2 -9 -13 111.09 5.40 -2 -9 -13 108.79 5.00 2 9 13 109.49 4.80 -3 -9 -13 3.00 0.80 -3 -9 -13 3.70 0.70 -3 -9 -13 3.00 0.70 -3 -9 -13 3.40 1.00 3 9 13 2.70 0.70 -4 -9 -13 0.60 0.60 -4 -9 -13 1.30 0.50 -4 -9 -13 0.90 0.80 -5 -9 -13 72.29 3.50 -5 -9 -13 67.19 3.40 -5 -9 -13 67.59 3.80 -6 -9 -13 0.70 0.40 -6 -9 -13 0.70 0.60 -6 -9 -13 0.20 0.40 6 9 13 -0.10 0.30 2 -10 -13 2.50 0.60 2 -10 -13 2.10 0.50 2 -10 -13 2.70 0.50 1 -10 -13 6.70 0.80 1 -10 -13 4.60 1.00 1 -10 -13 7.50 1.00 1 -10 -13 7.50 0.80 0 -10 -13 104.09 4.40 0 -10 -13 93.19 5.00 0 -10 -13 91.59 4.80 0 -10 -13 101.59 4.50 -1 -10 -13 -0.20 0.50 -1 -10 -13 0.50 0.70 -1 -10 -13 0.40 0.40 -1 -10 -13 0.30 0.40 1 10 13 -0.20 0.40 -2 -10 -13 1.70 0.70 -2 -10 -13 2.30 0.60 -2 -10 -13 1.30 0.90 -2 -10 -13 1.90 0.60 2 10 13 2.50 0.50 -3 -10 -13 14.90 2.00 -3 -10 -13 15.80 1.70 -3 -10 -13 15.10 1.30 -4 -10 -13 38.20 2.30 -4 -10 -13 35.60 2.60 -4 -10 -13 35.90 2.10 -5 -10 -13 60.69 2.80 -5 -10 -13 50.49 3.20 -5 -10 -13 52.79 2.80 1 -11 -13 15.60 1.50 1 -11 -13 18.20 1.30 1 -11 -13 17.70 1.20 0 -11 -13 3.20 0.50 0 -11 -13 2.20 0.70 0 -11 -13 2.90 0.50 0 -11 -13 2.60 0.80 -1 -11 -13 -0.10 0.40 -1 -11 -13 0.50 0.40 -1 -11 -13 0.40 0.60 -1 -11 -13 0.10 0.40 1 11 13 -0.30 0.30 -2 -11 -13 0.20 0.50 -2 -11 -13 0.00 0.50 -2 -11 -13 0.30 0.60 -2 -11 -13 0.10 0.40 2 11 13 0.40 0.30 -3 -11 -13 0.90 0.70 -3 -11 -13 1.10 0.50 -3 -11 -13 0.80 0.50 -4 -11 -13 0.00 0.60 -4 -11 -13 0.90 0.40 -4 -11 -13 1.30 0.60 2 1 14 14.50 0.90 3 1 14 6.20 0.70 0 -2 -14 34.90 2.10 0 2 14 32.50 1.60 -1 -2 -14 13.20 1.50 1 2 14 17.30 1.00 -2 -2 -14 51.49 3.30 2 2 14 57.89 2.60 -3 -2 -14 4.90 0.90 3 2 14 6.30 0.70 4 2 14 2.30 0.40 -5 -2 -14 15.20 1.40 5 2 14 15.40 1.00 1 -3 -14 21.10 1.70 0 -3 -14 62.59 3.30 0 3 14 57.49 2.70 -1 -3 -14 4.30 0.90 1 3 14 3.90 0.50 -2 -3 -14 1.40 0.70 2 3 14 0.60 0.40 -3 -3 -14 7.20 1.20 3 3 14 11.10 0.90 -4 -3 -14 86.99 4.40 4 3 14 93.89 4.00 -5 -3 -14 7.90 1.10 5 3 14 9.30 0.80 -6 -3 -14 7.00 1.00 1 -4 -14 32.40 1.80 1 -4 -14 31.00 2.00 1 -4 -14 31.90 2.20 -1 4 14 38.50 1.80 0 -4 -14 4.20 0.90 0 -4 -14 4.10 0.70 0 -4 -14 3.70 0.70 0 4 14 3.90 0.60 -1 -4 -14 45.60 2.60 -1 -4 -14 45.50 3.10 1 4 14 46.80 2.40 1 4 14 47.10 4.20 -2 -4 -14 0.30 0.50 -2 -4 -14 0.20 0.80 2 4 14 0.30 0.40 2 4 14 1.40 1.20 -3 -4 -14 5.30 1.00 3 4 14 5.30 0.70 -4 -4 -14 10.90 1.40 4 4 14 9.50 0.90 -5 -4 -14 0.00 0.70 5 4 14 0.40 0.30 -6 -4 -14 6.90 0.90 6 4 14 6.40 0.60 1 -5 -14 0.30 0.40 1 -5 -14 0.10 0.40 1 -5 -14 0.00 0.50 -1 5 14 -0.30 0.30 0 -5 -14 109.89 5.00 0 -5 -14 111.79 4.90 0 -5 -14 105.89 5.50 0 5 14 113.89 4.80 -1 -5 -14 11.00 1.20 -1 -5 -14 11.00 1.40 -1 -5 -14 12.30 1.20 1 5 14 9.10 1.40 1 5 14 13.30 1.10 -2 -5 -14 294.57 12.40 -2 -5 -14 295.37 11.80 -2 -5 -14 300.87 11.90 2 5 14 270.77 12.50 2 5 14 290.77 11.60 -3 -5 -14 10.50 1.50 -3 -5 -14 10.40 1.10 3 5 14 11.30 1.00 -4 -5 -14 0.10 0.60 -4 -5 -14 0.80 0.50 4 5 14 0.60 0.50 4 5 14 0.00 0.30 -5 -5 -14 0.80 0.50 -5 -5 -14 0.70 0.60 5 5 14 0.20 0.50 5 5 14 0.30 0.30 -6 -5 -14 7.00 1.00 -6 -5 -14 7.60 0.80 6 5 14 8.60 0.60 6 5 14 7.30 0.70 2 -6 -14 0.70 0.60 2 -6 -14 0.60 0.40 1 -6 -14 65.09 3.70 1 -6 -14 67.69 3.20 1 -6 -14 67.59 3.30 -1 6 14 68.29 3.00 0 -6 -14 30.30 2.00 0 -6 -14 35.30 2.00 0 -6 -14 29.40 2.40 0 6 14 36.60 1.90 -1 -6 -14 5.10 1.10 -1 -6 -14 5.70 0.90 1 6 14 5.50 1.20 -2 -6 -14 113.89 5.10 -2 -6 -14 118.79 5.70 -2 -6 -14 96.79 4.90 -2 -6 -14 121.99 5.30 2 6 14 115.39 4.90 -3 -6 -14 134.49 6.20 -3 -6 -14 144.59 7.00 -3 -6 -14 144.49 6.20 -3 -6 -14 152.68 6.40 3 6 14 149.99 6.10 -4 -6 -14 37.60 2.20 -4 -6 -14 38.90 2.80 -4 -6 -14 38.30 2.20 4 6 14 40.40 2.00 -5 -6 -14 0.80 0.70 -5 -6 -14 0.70 0.50 5 6 14 0.50 0.30 5 6 14 1.10 0.40 -6 -6 -14 20.10 1.60 -6 -6 -14 17.60 1.50 6 6 14 22.00 1.40 1 -7 -14 22.50 1.90 1 -7 -14 27.60 1.60 1 -7 -14 28.30 1.80 -1 7 14 29.60 1.50 0 -7 -14 0.20 0.50 0 -7 -14 -0.20 0.50 0 -7 -14 0.20 0.40 0 -7 -14 0.50 0.50 0 7 14 0.30 0.40 -1 -7 -14 -0.30 0.40 -1 -7 -14 0.50 0.60 -1 -7 -14 0.00 0.50 -1 -7 -14 0.10 0.40 1 7 14 0.00 0.30 -2 -7 -14 39.40 2.30 -2 -7 -14 45.10 2.90 -2 -7 -14 46.70 3.10 -2 -7 -14 44.20 2.40 2 7 14 42.70 2.20 -3 -7 -14 0.70 0.70 -3 -7 -14 0.10 0.60 -3 -7 -14 0.90 0.60 -3 -7 -14 1.00 0.50 3 7 14 -0.10 0.40 -4 -7 -14 19.20 1.90 -4 -7 -14 17.50 1.40 -4 -7 -14 18.70 1.30 -4 -7 -14 16.70 1.40 4 7 14 20.60 1.20 -5 -7 -14 187.08 8.10 -5 -7 -14 194.38 7.60 -5 -7 -14 170.98 7.60 5 7 14 177.88 7.40 5 7 14 173.38 7.20 -6 -7 -14 12.90 1.10 -6 -7 -14 10.10 1.20 6 7 14 13.10 1.10 1 -8 -14 96.79 4.10 1 -8 -14 86.59 3.90 1 -8 -14 94.39 4.40 1 -8 -14 84.39 4.50 -1 8 14 101.09 4.00 0 -8 -14 2.50 0.70 0 -8 -14 1.90 0.50 0 -8 -14 2.80 0.60 0 -8 -14 2.00 0.80 0 8 14 2.40 0.50 -1 -8 -14 5.30 0.80 -1 -8 -14 3.30 1.00 -1 -8 -14 4.30 0.80 -1 -8 -14 2.60 0.60 1 8 14 4.20 0.60 -2 -8 -14 52.49 2.70 -2 -8 -14 54.49 3.00 -2 -8 -14 54.09 2.70 -2 -8 -14 49.50 3.50 2 8 14 54.89 2.60 -3 -8 -14 4.00 0.70 -3 -8 -14 4.40 0.80 -3 -8 -14 4.20 0.70 -3 -8 -14 3.30 1.20 3 8 14 4.60 0.60 -4 -8 -14 72.39 3.50 -4 -8 -14 67.09 3.20 -4 -8 -14 73.99 3.90 -4 -8 -14 64.39 3.30 4 8 14 65.69 3.00 -5 -8 -14 8.10 1.20 -5 -8 -14 10.10 0.90 -5 -8 -14 7.60 1.10 1 -9 -14 1.20 0.40 1 -9 -14 0.40 0.40 1 -9 -14 0.90 0.60 1 -9 -14 1.20 0.40 -1 9 14 0.90 0.40 0 -9 -14 1.40 0.40 0 -9 -14 1.20 0.70 0 -9 -14 1.40 0.50 0 -9 -14 1.80 0.60 0 9 14 1.00 0.40 -1 -9 -14 35.00 2.20 -1 -9 -14 33.00 1.90 -1 -9 -14 36.40 1.90 -1 -9 -14 32.90 2.50 1 9 14 37.90 1.90 -2 -9 -14 46.70 2.60 -2 -9 -14 51.69 2.80 -2 -9 -14 51.89 2.50 -2 -9 -14 49.20 3.20 2 9 14 53.99 2.40 -3 -9 -14 4.40 0.80 -3 -9 -14 3.30 0.60 -3 -9 -14 4.10 1.00 -3 -9 -14 3.70 0.70 3 9 14 4.00 0.50 -4 -9 -14 22.30 1.50 -4 -9 -14 23.00 1.60 -4 -9 -14 23.90 1.90 -5 -9 -14 0.70 0.60 -5 -9 -14 0.30 0.40 -5 -9 -14 0.90 0.40 0 -10 -14 24.90 1.60 0 -10 -14 21.80 1.60 0 -10 -14 19.40 1.70 0 -10 -14 26.20 1.60 0 10 14 28.10 1.50 -1 -10 -14 0.70 0.40 -1 -10 -14 0.40 0.50 -1 -10 -14 1.00 0.40 -1 -10 -14 -0.50 0.60 1 10 14 0.80 0.40 -2 -10 -14 11.30 1.00 -2 -10 -14 9.30 1.40 -2 -10 -14 10.90 1.10 -2 -10 -14 12.10 0.90 2 10 14 11.50 0.80 -3 -10 -14 0.90 0.70 -3 -10 -14 2.60 0.50 -3 -10 -14 2.10 0.60 -4 -10 -14 100.19 4.40 -4 -10 -14 97.49 4.90 -4 -10 -14 100.39 4.80 -2 -5 -15 0.10 0.60 2 5 15 -0.20 0.30 -3 -5 -15 6.30 1.00 3 5 15 8.00 0.70 -1 -6 -15 1.60 0.60 -1 -6 -15 0.70 0.60 -1 -6 -15 1.90 0.50 1 6 15 2.20 0.40 -2 -6 -15 33.90 2.40 -2 -6 -15 37.70 1.90 -2 -6 -15 30.80 2.20 2 6 15 36.90 1.80 -3 -6 -15 43.10 2.70 3 6 15 48.70 2.20 -4 -6 -15 29.70 2.10 4 6 15 36.20 1.60 -1 -7 -15 1.60 0.70 -1 -7 -15 1.60 0.40 -1 -7 -15 1.50 0.50 1 7 15 1.30 0.40 -2 -7 -15 0.50 0.50 -2 -7 -15 0.00 0.50 -2 -7 -15 0.20 0.40 2 7 15 0.10 0.30 -3 -7 -15 8.50 0.90 -3 -7 -15 13.80 1.20 -3 -7 -15 10.80 1.30 -3 -7 -15 9.20 1.00 3 7 15 12.10 0.90 -2 -8 -15 5.70 0.80 -2 -8 -15 4.80 0.70 -2 -8 -15 5.40 0.80 -2 -8 -15 4.80 0.90 2 8 15 6.10 0.60 -3 -8 -15 -0.40 0.40 -3 -8 -15 0.00 0.60 -3 -8 -15 0.40 0.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 56028 _olex2_exptl_crystal_mounting_method ; 'Crystal mounted using inert oil from the encapsulation crystallisation technique onto a MiTeGen Kapton micromount.' ; _olex2_submission_original_sample_id 'Nimodipine DMSO solvate' _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_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 S1R S 0.64016(11) 1.09168(7) 0.53440(6) 0.0459(2) Uani 0.806 1 d D U P A 3 O2 O 0.45023(14) 0.61955(13) 0.84203(12) 0.0346(3) Uani 1 1 d . . . . . O3 O 0.30028(14) 0.45875(14) 0.87378(13) 0.0416(4) Uani 1 1 d . . . . . O7 O 0.88532(17) 0.74882(14) 0.34746(12) 0.0432(4) Uani 1 1 d . . . . . O6 O 0.79770(17) 0.84073(14) 0.46592(13) 0.0458(4) Uani 1 1 d . . . . . O1 O 0.43913(18) 0.84908(14) 0.85664(14) 0.0475(4) Uani 1 1 d . . . . . O5 O 0.9840(2) 0.75040(17) 0.95041(17) 0.0582(5) Uani 1 1 d . . . . . O4 O 0.8076(2) 0.84690(17) 0.87983(19) 0.0614(5) Uani 1 1 d . . . . . N1 N 0.63061(19) 0.41407(17) 0.60916(15) 0.0372(4) Uani 1 1 d . . . . . N2 N 0.8914(2) 0.76539(17) 0.89318(17) 0.0430(4) Uani 1 1 d . . . . . C12 C 0.76013(18) 0.61192(17) 0.72850(15) 0.0285(4) Uani 1 1 d . . . . . C11 C 0.64751(19) 0.62389(17) 0.65550(16) 0.0284(4) Uani 1 1 d . . . . . H11 H 0.604058 0.705839 0.638293 0.034 Uiso 1 1 calc R U . . . C13 C 0.77309(19) 0.69536(18) 0.77582(16) 0.0307(4) Uani 1 1 d . . . . . H13 H 0.710994 0.761306 0.764642 0.037 Uiso 1 1 calc R U . . . C10 C 0.72227(19) 0.62591(18) 0.53578(16) 0.0305(4) Uani 1 1 d . . . . . C5 C 0.52656(19) 0.51692(18) 0.72466(16) 0.0293(4) Uani 1 1 d . . . . . C4 C 0.41310(19) 0.52492(18) 0.81941(16) 0.0298(4) Uani 1 1 d . . . . . C17 C 0.8523(2) 0.51512(19) 0.74868(17) 0.0338(4) Uani 1 1 d . . . . . H17 H 0.842493 0.456599 0.718040 0.041 Uiso 1 1 calc R U . . . C6 C 0.5273(2) 0.41537(18) 0.70286(17) 0.0321(4) Uani 1 1 d . . . . . C18 C 0.8029(2) 0.74792(19) 0.44820(17) 0.0337(4) Uani 1 1 d . . . . . C8 C 0.7178(2) 0.52010(19) 0.52081(17) 0.0335(4) Uani 1 1 d . . . . . C15 C 0.9728(2) 0.5865(2) 0.85766(17) 0.0363(4) Uani 1 1 d . . . . . H15 H 1.045773 0.580144 0.899964 0.044 Uiso 1 1 calc R U . . . C14 C 0.8790(2) 0.68031(19) 0.83993(17) 0.0345(4) Uani 1 1 d . . . . . C19 C 0.9625(2) 0.8697(2) 0.25428(18) 0.0424(5) Uani 1 1 d . . . . . H19 H 0.988020 0.921420 0.292775 0.051 Uiso 1 1 calc R U . . . C16 C 0.9575(2) 0.5025(2) 0.81233(17) 0.0369(4) Uani 1 1 d . . . . . H16 H 1.019106 0.436035 0.824711 0.044 Uiso 1 1 calc R U . . . O1R O 0.5990(3) 1.2026(3) 0.5571(3) 0.0630(7) Uani 0.806 1 d D U P A 3 C3 C 0.3482(2) 0.6357(2) 0.93507(19) 0.0390(5) Uani 1 1 d . . . . . H3A H 0.323026 0.554217 1.008936 0.047 Uiso 1 1 calc R U . . . H3B H 0.258456 0.665643 0.908170 0.047 Uiso 1 1 calc R U . . . C2 C 0.4167(2) 0.7304(2) 0.96014(18) 0.0394(5) Uani 1 1 d . . . . . H2A H 0.353121 0.737034 1.029358 0.047 Uiso 1 1 calc R U . . . H2B H 0.510350 0.703435 0.980695 0.047 Uiso 1 1 calc R U . . . C9 C 0.8016(3) 0.4972(2) 0.41862(19) 0.0446(5) Uani 1 1 d . . . . . H9A H 0.899704 0.478097 0.429500 0.067 Uiso 1 1 calc R U . . . H9B H 0.806859 0.572945 0.342283 0.067 Uiso 1 1 calc R U . . . H9C H 0.752934 0.425748 0.417535 0.067 Uiso 1 1 calc R U . . . C7 C 0.4277(2) 0.2958(2) 0.7717(2) 0.0418(5) Uani 1 1 d . . . . . H7A H 0.386723 0.278312 0.715755 0.063 Uiso 1 1 calc R U . . . H7B H 0.349417 0.305733 0.830331 0.063 Uiso 1 1 calc R U . . . H7C H 0.482105 0.225516 0.814065 0.063 Uiso 1 1 calc R U . . . C20 C 0.8670(3) 0.9385(3) 0.1720(2) 0.0616(7) Uani 1 1 d . . . . . H20A H 0.843608 0.888409 0.133241 0.092 Uiso 1 1 calc R U . . . H20B H 0.916921 1.020284 0.110297 0.092 Uiso 1 1 calc R U . . . H20C H 0.777523 0.952191 0.218252 0.092 Uiso 1 1 calc R U . . . C21 C 1.1003(3) 0.8360(3) 0.1922(2) 0.0613(7) Uani 1 1 d . . . . . H21A H 1.155859 0.787489 0.251639 0.092 Uiso 1 1 calc R U . . . H21B H 1.158613 0.913584 0.130212 0.092 Uiso 1 1 calc R U . . . H21C H 1.075039 0.785144 0.154724 0.092 Uiso 1 1 calc R U . . . C1 C 0.4824(3) 0.9469(2) 0.8809(3) 0.0579(6) Uani 1 1 d . . . . . H1A H 0.502116 1.026696 0.806657 0.087 Uiso 1 1 calc R U . . . H1B H 0.570166 0.926656 0.911848 0.087 Uiso 1 1 calc R U . . . H1C H 0.404903 0.955125 0.941115 0.087 Uiso 1 1 calc R U . . . C1R C 0.8100(6) 1.0522(4) 0.5714(4) 0.0685(13) Uani 0.806 1 d D U P A 3 H1RA H 0.878484 1.128046 0.529997 0.103 Uiso 0.806 1 calc R U P A 3 H1RB H 0.847219 0.988510 0.545992 0.103 Uiso 0.806 1 calc R U P A 3 H1RC H 0.798043 1.018338 0.658584 0.103 Uiso 0.806 1 calc R U P A 3 C2R C 0.7010(4) 1.1508(3) 0.3761(3) 0.0576(8) Uani 0.806 1 d D U P A 3 H2RA H 0.619491 1.180809 0.338196 0.086 Uiso 0.806 1 calc R U P A 3 H2RB H 0.741185 1.083329 0.357641 0.086 Uiso 0.806 1 calc R U P A 3 H2RC H 0.775887 1.220888 0.345070 0.086 Uiso 0.806 1 calc R U P A 3 S1S S 0.7369(11) 1.0831(7) 0.5676(7) 0.073(2) Uani 0.1219 1 d D U P B 2 O1S O 0.700(2) 1.1878(18) 0.5989(19) 0.056(6) Uani 0.1219 1 d D U P B 2 C1S C 0.585(2) 1.006(2) 0.565(3) 0.097(10) Uani 0.1219 1 d D U P B 2 H1SA H 0.540134 0.942210 0.646530 0.145 Uiso 0.1219 1 calc R U P B 2 H1SB H 0.613313 0.965948 0.512159 0.145 Uiso 0.1219 1 calc R U P B 2 H1SC H 0.515642 1.067979 0.534403 0.145 Uiso 0.1219 1 calc R U P B 2 C2S C 0.830(4) 1.152(3) 0.4132(19) 0.114(11) Uani 0.1219 1 d D U P B 2 H2SA H 0.767122 1.206272 0.363780 0.171 Uiso 0.1219 1 calc R U P B 2 H2SB H 0.855671 1.084478 0.389540 0.171 Uiso 0.1219 1 calc R U P B 2 H2SC H 0.918011 1.201710 0.401334 0.171 Uiso 0.1219 1 calc R U P B 2 H1 H 0.626(3) 0.350(3) 0.594(3) 0.057(8) Uiso 1 1 d . . . C 1 S1T S 0.6931(15) 1.1851(11) 0.4754(13) 0.090(3) Uani 0.0721 1 d D U P D -1 C1T C 0.586(4) 1.064(4) 0.481(4) 0.089(10) Uani 0.0721 1 d D U P D -1 H1TA H 0.643734 0.994100 0.484956 0.134 Uiso 0.0721 1 calc R U P D -1 H1TB H 0.547205 1.096105 0.408311 0.134 Uiso 0.0721 1 calc R U P D -1 H1TC H 0.505040 1.034690 0.552187 0.134 Uiso 0.0721 1 calc R U P D -1 C2T C 0.864(3) 1.123(5) 0.466(4) 0.080(10) Uani 0.0721 1 d D U P D -1 H2TA H 0.854122 1.033842 0.523788 0.119 Uiso 0.0721 1 calc R U P D -1 H2TB H 0.931883 1.169881 0.484227 0.119 Uiso 0.0721 1 calc R U P D -1 H2TC H 0.901916 1.132754 0.384270 0.119 Uiso 0.0721 1 calc R U P D -1 O1T O 0.654(3) 1.198(4) 0.587(3) 0.051(8) Uani 0.0721 1 d D U P D -1 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 S1R 0.0625(5) 0.0375(5) 0.0397(4) -0.0198(3) -0.0102(4) 0.0039(4) O2 0.0287(6) 0.0400(8) 0.0363(7) -0.0224(6) 0.0022(5) -0.0032(5) O3 0.0290(7) 0.0454(8) 0.0482(8) -0.0245(7) 0.0039(6) -0.0065(6) O7 0.0534(9) 0.0371(8) 0.0307(7) -0.0146(6) 0.0065(6) -0.0100(6) O6 0.0547(9) 0.0369(8) 0.0389(8) -0.0180(7) 0.0051(7) -0.0064(6) O1 0.0629(10) 0.0350(8) 0.0445(8) -0.0187(7) -0.0110(7) 0.0047(7) O5 0.0648(11) 0.0551(10) 0.0664(11) -0.0272(9) -0.0381(9) -0.0008(8) O4 0.0723(12) 0.0552(11) 0.0834(13) -0.0452(10) -0.0401(10) 0.0156(9) N1 0.0425(9) 0.0321(9) 0.0348(9) -0.0170(7) 0.0001(7) 0.0008(7) N2 0.0460(10) 0.0375(10) 0.0458(10) -0.0162(8) -0.0165(8) -0.0033(8) C12 0.0231(8) 0.0334(9) 0.0232(8) -0.0101(7) 0.0004(7) -0.0024(7) C11 0.0266(8) 0.0303(9) 0.0267(9) -0.0125(7) -0.0040(7) 0.0022(7) C13 0.0267(9) 0.0301(9) 0.0303(9) -0.0104(7) -0.0037(7) -0.0017(7) C10 0.0282(9) 0.0346(10) 0.0262(9) -0.0126(8) -0.0040(7) 0.0022(7) C5 0.0245(8) 0.0328(9) 0.0281(9) -0.0120(7) -0.0052(7) 0.0019(7) C4 0.0253(9) 0.0333(10) 0.0308(9) -0.0144(8) -0.0068(7) 0.0018(7) C17 0.0301(9) 0.0401(11) 0.0290(9) -0.0158(8) -0.0021(7) 0.0053(8) C6 0.0322(9) 0.0317(10) 0.0302(9) -0.0129(8) -0.0054(7) 0.0023(7) C18 0.0333(10) 0.0381(11) 0.0287(9) -0.0151(8) -0.0048(7) 0.0002(8) C8 0.0348(10) 0.0343(10) 0.0295(9) -0.0144(8) -0.0043(8) 0.0037(8) C15 0.0235(9) 0.0460(11) 0.0298(9) -0.0092(8) -0.0048(7) -0.0007(8) C14 0.0331(10) 0.0357(10) 0.0297(9) -0.0115(8) -0.0040(7) -0.0085(8) C19 0.0484(12) 0.0372(11) 0.0332(10) -0.0130(9) 0.0017(9) -0.0119(9) C16 0.0292(9) 0.0453(11) 0.0301(9) -0.0134(8) -0.0035(7) 0.0085(8) O1R 0.075(2) 0.0530(14) 0.0700(17) -0.0388(14) -0.0107(14) 0.0089(14) C3 0.0335(10) 0.0466(12) 0.0379(11) -0.0249(9) 0.0032(8) -0.0015(8) C2 0.0429(11) 0.0406(11) 0.0349(10) -0.0199(9) -0.0032(8) 0.0025(9) C9 0.0536(13) 0.0413(12) 0.0370(11) -0.0219(9) 0.0031(9) 0.0007(9) C7 0.0465(12) 0.0342(11) 0.0400(11) -0.0169(9) -0.0003(9) -0.0050(9) C20 0.0644(16) 0.0490(14) 0.0530(14) -0.0062(11) -0.0137(12) -0.0136(12) C21 0.0583(15) 0.0492(14) 0.0532(14) -0.0152(12) 0.0156(12) -0.0075(11) C1 0.0640(15) 0.0405(13) 0.0736(17) -0.0316(12) -0.0114(13) 0.0027(11) C1R 0.088(3) 0.066(3) 0.068(3) -0.032(2) -0.047(3) 0.019(2) C2R 0.075(2) 0.0541(18) 0.0409(15) -0.0171(14) -0.0184(15) 0.0201(16) S1S 0.086(6) 0.052(4) 0.066(4) -0.032(3) 0.023(5) -0.020(4) O1S 0.054(13) 0.042(8) 0.072(10) -0.035(8) 0.009(9) 0.003(9) C1S 0.102(17) 0.039(14) 0.12(2) -0.029(14) 0.015(16) -0.038(12) C2S 0.123(18) 0.105(17) 0.068(15) -0.030(13) 0.050(14) -0.015(15) S1T 0.103(8) 0.049(6) 0.118(8) -0.043(6) -0.014(7) 0.002(5) C1T 0.107(18) 0.09(2) 0.09(2) -0.065(17) -0.01(2) 0.012(19) C2T 0.090(17) 0.09(2) 0.08(2) -0.060(18) -0.006(16) 0.005(16) O1T 0.033(17) 0.059(14) 0.076(15) -0.033(11) -0.037(12) 0.025(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O1R S1R C1R 107.4(2) . . ? O1R S1R C2R 106.67(16) . . ? C2R S1R C1R 97.5(2) . . ? C4 O2 C3 115.78(14) . . ? C18 O7 C19 117.26(16) . . ? C1 O1 C2 111.57(18) . . ? C6 N1 C8 123.34(17) . . ? C6 N1 H1 117.9(19) . . ? C8 N1 H1 116.8(19) . . ? O5 N2 C14 118.58(19) . . ? O4 N2 O5 123.00(19) . . ? O4 N2 C14 118.42(17) . . ? C13 C12 C11 121.41(16) . . ? C13 C12 C17 118.82(17) . . ? C17 C12 C11 119.77(17) . . ? C12 C11 H11 108.4 . . ? C10 C11 C12 109.22(14) . . ? C10 C11 H11 108.4 . . ? C5 C11 C12 111.57(14) . . ? C5 C11 H11 108.4 . . ? C5 C11 C10 110.68(15) . . ? C12 C13 H13 120.7 . . ? C12 C13 C14 118.55(18) . . ? C14 C13 H13 120.7 . . ? C18 C10 C11 113.14(16) . . ? C8 C10 C11 120.54(17) . . ? C8 C10 C18 126.19(17) . . ? C4 C5 C11 118.03(16) . . ? C6 C5 C11 120.76(16) . . ? C6 C5 C4 121.14(17) . . ? O2 C4 C5 110.52(15) . . ? O3 C4 O2 121.52(17) . . ? O3 C4 C5 127.95(18) . . ? C12 C17 H17 119.2 . . ? C16 C17 C12 121.56(19) . . ? C16 C17 H17 119.2 . . ? N1 C6 C7 112.77(17) . . ? C5 C6 N1 119.57(17) . . ? C5 C6 C7 127.64(17) . . ? O7 C18 C10 114.94(17) . . ? O6 C18 O7 122.38(18) . . ? O6 C18 C10 122.67(17) . . ? N1 C8 C9 112.01(17) . . ? C10 C8 N1 119.44(17) . . ? C10 C8 C9 128.52(18) . . ? C14 C15 H15 120.9 . . ? C16 C15 H15 120.9 . . ? C16 C15 C14 118.30(18) . . ? C13 C14 N2 119.19(18) . . ? C15 C14 N2 117.95(17) . . ? C15 C14 C13 122.85(19) . . ? O7 C19 H19 109.6 . . ? O7 C19 C20 108.85(18) . . ? O7 C19 C21 105.54(18) . . ? C20 C19 H19 109.6 . . ? C20 C19 C21 113.5(2) . . ? C21 C19 H19 109.6 . . ? C17 C16 H16 120.1 . . ? C15 C16 C17 119.89(18) . . ? C15 C16 H16 120.1 . . ? O2 C3 H3A 110.1 . . ? O2 C3 H3B 110.1 . . ? O2 C3 C2 108.08(16) . . ? H3A C3 H3B 108.4 . . ? C2 C3 H3A 110.1 . . ? C2 C3 H3B 110.1 . . ? O1 C2 C3 109.02(17) . . ? O1 C2 H2A 109.9 . . ? O1 C2 H2B 109.9 . . ? C3 C2 H2A 109.9 . . ? C3 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? 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 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? S1R C1R H1RA 109.5 . . ? S1R C1R H1RB 109.5 . . ? S1R C1R H1RC 109.5 . . ? H1RA C1R H1RB 109.5 . . ? H1RA C1R H1RC 109.5 . . ? H1RB C1R H1RC 109.5 . . ? S1R C2R H2RA 109.5 . . ? S1R C2R H2RB 109.5 . . ? S1R C2R H2RC 109.5 . . ? H2RA C2R H2RB 109.5 . . ? H2RA C2R H2RC 109.5 . . ? H2RB C2R H2RC 109.5 . . ? O1S S1S C1S 111.9(11) . . ? O1S S1S C2S 107.5(11) . . ? C1S S1S C2S 101.0(12) . . ? S1S C1S H1SA 109.5 . . ? S1S C1S H1SB 109.5 . . ? S1S C1S H1SC 109.5 . . ? H1SA C1S H1SB 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? S1S C2S H2SA 109.5 . . ? S1S C2S H2SB 109.5 . . ? S1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? C1T S1T C2T 100.2(12) . . ? O1T S1T C1T 111.8(14) . . ? O1T S1T C2T 108.8(13) . . ? S1T C1T H1TA 109.5 . . ? S1T C1T H1TB 109.5 . . ? S1T C1T H1TC 109.5 . . ? H1TA C1T H1TB 109.5 . . ? H1TA C1T H1TC 109.5 . . ? H1TB C1T H1TC 109.5 . . ? S1T C2T H2TA 109.5 . . ? S1T C2T H2TB 109.5 . . ? S1T C2T H2TC 109.5 . . ? H2TA C2T H2TB 109.5 . . ? H2TA C2T H2TC 109.5 . . ? H2TB C2T H2TC 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1R O1R 1.497(3) . ? S1R C1R 1.777(4) . ? S1R C2R 1.775(3) . ? O2 C4 1.347(2) . ? O2 C3 1.443(2) . ? O3 C4 1.212(2) . ? O7 C18 1.348(2) . ? O7 C19 1.467(2) . ? O6 C18 1.217(2) . ? O1 C2 1.417(3) . ? O1 C1 1.416(3) . ? O5 N2 1.223(2) . ? O4 N2 1.219(3) . ? N1 C6 1.378(3) . ? N1 C8 1.382(3) . ? N1 H1 0.87(3) . ? N2 C14 1.464(3) . ? C12 C11 1.530(2) . ? C12 C13 1.388(3) . ? C12 C17 1.397(3) . ? C11 H11 1.0000 . ? C11 C10 1.528(2) . ? C11 C5 1.525(2) . ? C13 H13 0.9500 . ? C13 C14 1.391(3) . ? C10 C18 1.470(3) . ? C10 C8 1.354(3) . ? C5 C4 1.472(3) . ? C5 C6 1.351(3) . ? C17 H17 0.9500 . ? C17 C16 1.386(3) . ? C6 C7 1.502(3) . ? C8 C9 1.505(3) . ? C15 H15 0.9500 . ? C15 C14 1.384(3) . ? C15 C16 1.380(3) . ? C19 H19 1.0000 . ? C19 C20 1.490(4) . ? C19 C21 1.522(3) . ? C16 H16 0.9500 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C2 1.490(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C1R H1RA 0.9800 . ? C1R H1RB 0.9800 . ? C1R H1RC 0.9800 . ? C2R H2RA 0.9800 . ? C2R H2RB 0.9800 . ? C2R H2RC 0.9800 . ? S1S O1S 1.481(13) . ? S1S C1S 1.734(14) . ? S1S C2S 1.779(14) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? S1T C1T 1.743(15) . ? S1T C2T 1.776(15) . ? S1T O1T 1.466(17) . ? C1T H1TA 0.9800 . ? C1T H1TB 0.9800 . ? C1T H1TC 0.9800 . ? C2T H2TA 0.9800 . ? C2T H2TB 0.9800 . ? C2T H2TC 0.9800 . ? 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 O2 C3 C2 O1 65.2(2) . . . . ? O5 N2 C14 C13 179.27(18) . . . . ? O5 N2 C14 C15 0.3(3) . . . . ? O4 N2 C14 C13 0.3(3) . . . . ? O4 N2 C14 C15 -178.7(2) . . . . ? C12 C11 C10 C18 -76.52(19) . . . . ? C12 C11 C10 C8 99.6(2) . . . . ? C12 C11 C5 C4 78.3(2) . . . . ? C12 C11 C5 C6 -98.9(2) . . . . ? C12 C13 C14 N2 -178.34(16) . . . . ? C12 C13 C14 C15 0.6(3) . . . . ? C12 C17 C16 C15 0.2(3) . . . . ? C11 C12 C13 C14 -179.14(16) . . . . ? C11 C12 C17 C16 178.74(17) . . . . ? C11 C10 C18 O7 171.89(16) . . . . ? C11 C10 C18 O6 -6.9(3) . . . . ? C11 C10 C8 N1 7.9(3) . . . . ? C11 C10 C8 C9 -169.88(19) . . . . ? C11 C5 C4 O2 -10.1(2) . . . . ? C11 C5 C4 O3 170.32(18) . . . . ? C11 C5 C6 N1 -6.4(3) . . . . ? C11 C5 C6 C7 172.19(18) . . . . ? C13 C12 C11 C10 127.79(17) . . . . ? C13 C12 C11 C5 -109.53(19) . . . . ? C13 C12 C17 C16 -1.4(3) . . . . ? C10 C11 C5 C4 -159.90(15) . . . . ? C10 C11 C5 C6 22.9(2) . . . . ? C5 C11 C10 C18 160.27(15) . . . . ? C5 C11 C10 C8 -23.6(2) . . . . ? C4 O2 C3 C2 171.59(16) . . . . ? C4 C5 C6 N1 176.47(17) . . . . ? C4 C5 C6 C7 -4.9(3) . . . . ? C17 C12 C11 C10 -52.3(2) . . . . ? C17 C12 C11 C5 70.4(2) . . . . ? C17 C12 C13 C14 1.0(3) . . . . ? C6 N1 C8 C10 12.0(3) . . . . ? C6 N1 C8 C9 -169.92(19) . . . . ? C6 C5 C4 O2 167.04(16) . . . . ? C6 C5 C4 O3 -12.5(3) . . . . ? C18 O7 C19 C20 -88.7(2) . . . . ? C18 O7 C19 C21 149.2(2) . . . . ? C18 C10 C8 N1 -176.55(18) . . . . ? C18 C10 C8 C9 5.7(3) . . . . ? C8 N1 C6 C5 -12.8(3) . . . . ? C8 N1 C6 C7 168.44(18) . . . . ? C8 C10 C18 O7 -4.0(3) . . . . ? C8 C10 C18 O6 177.2(2) . . . . ? C14 C15 C16 C17 1.4(3) . . . . ? C19 O7 C18 O6 -4.1(3) . . . . ? C19 O7 C18 C10 177.05(17) . . . . ? C16 C15 C14 N2 177.17(17) . . . . ? C16 C15 C14 C13 -1.8(3) . . . . ? C3 O2 C4 O3 0.5(3) . . . . ? C3 O2 C4 C5 -179.05(16) . . . . ? C1 O1 C2 C3 170.63(18) . . . . ?