#------------------------------------------------------------------------------ #$Date: 2015-09-24 08:31:16 +0300 (Thu, 24 Sep 2015) $ #$Revision: 158273 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/22/7222288.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_7222288 loop_ _publ_author_name 'Korsching, Kai R.' 'Sch\"afer, Hannes' 'Sch\"onborn, Josefine' 'Nimthong-Rold\'an, Arunpatcha' 'Zeller, Matthias' 'Azov, Vladimir A.' _publ_section_title ; Enhancement of Electron-donating Character in Alkylated Monopyrrolo-tetrathiafultvalene Derivatives ; _journal_name_full 'RSC Adv.' _journal_paper_doi 10.1039/C5RA19012F _journal_year 2015 _chemical_formula_sum 'C17 H15 N O S4' _chemical_formula_weight 377.54 _chemical_melting_point 487 _chemical_name_systematic 2-[4,5-Dimethyl-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5H-1,3-dithiolo[4,5-c]pyrrole _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-07-24 deposited with the CCDC. 2015-09-23 downloaded from the CCDC. ; _cell_angle_alpha 86.427(3) _cell_angle_beta 81.337(3) _cell_angle_gamma 81.142(3) _cell_formula_units_Z 2 _cell_length_a 7.8445(19) _cell_length_b 8.762(2) _cell_length_c 12.265(3) _cell_measurement_reflns_used 6463 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.8350 _cell_measurement_theta_min 2.3545 _cell_volume 822.8(3) _computing_cell_refinement 'SAINT V8.30C (Bruker, 2013)' _computing_data_collection 'Apex2 v2013.4-1 (Bruker, 2013)' _computing_data_reduction 'SAINT V8.30C (Bruker, 2013)' _computing_structure_refinement ; SHELXL-2014/7 (Sheldrick, 2014), SHELXLE Rev714 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.900 _diffrn_measurement_device_type 'Bruker AXS APEXII CCD diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0193 _diffrn_reflns_laue_measured_fraction_full 0.999 _diffrn_reflns_laue_measured_fraction_max 0.900 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 20343 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.900 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.247 _diffrn_reflns_theta_min 2.655 _diffrn_source 'fine focus sealed tube' _exptl_absorpt_coefficient_mu 0.580 _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.6539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Apex2 v2013.4-1 (Bruker, 2013)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.524 _exptl_crystal_description block _exptl_crystal_F_000 392 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: dichloromethane' _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.34 _refine_diff_density_max 0.513 _refine_diff_density_min -0.286 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 211 _refine_ls_number_reflns 5245 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0288 _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^)+(0.0504P)^2^+0.2693P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0821 _refine_ls_wR_factor_ref 0.0850 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4731 _reflns_number_total 5245 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5ra19012f2.cif _cod_data_source_block Apexc15mz070_0m _cod_database_code 7222288 _shelx_shelxl_version_number 2014/7 _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_res_file ; Apexc15mz070_0m.res created by SHELXL-2014/7 TITL Apexc15mz070_0m in P-1 CELL 0.71073 7.8445 8.7617 12.2653 86.4273 81.3365 81.1415 ZERR 2 0.0019 0.0021 0.0029 0.0033 0.0032 0.0034 LATT 1 SFAC C H N O S UNIT 34 30 2 2 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 L.S. 5 FMAP 2 PLAN 20 ACTA BOND $H OMIT 1 -2 1 OMIT 0 1 0 CONF WGHT 0.050400 0.269300 FVAR 0.67430 C1 1 -0.350251 0.757346 0.332699 11.00000 0.01823 0.01558 = 0.01374 0.00072 -0.00343 -0.00445 C2 1 -0.200452 0.816523 0.301474 11.00000 0.01775 0.01622 = 0.01434 0.00053 -0.00363 -0.00439 C3 1 -0.760692 0.633593 0.540305 11.00000 0.01960 0.02386 = 0.01888 -0.00021 0.00124 -0.00510 AFIX 137 H3A 2 -0.826894 0.732784 0.564593 11.00000 -1.50000 H3B 2 -0.701686 0.582061 0.600508 11.00000 -1.50000 H3C 2 -0.840370 0.568031 0.519740 11.00000 -1.50000 AFIX 0 C4 1 -0.627824 0.660974 0.442534 11.00000 0.01634 0.01659 = 0.01688 0.00029 -0.00243 -0.00418 C5 1 -0.623107 0.618657 0.339087 11.00000 0.01605 0.01631 = 0.01729 0.00033 -0.00316 -0.00379 C6 1 -0.747422 0.531726 0.295902 11.00000 0.02012 0.02295 = 0.02346 -0.00309 -0.00537 -0.00684 AFIX 137 H6A 2 -0.810708 0.598837 0.243742 11.00000 -1.50000 H6B 2 -0.830535 0.498874 0.357460 11.00000 -1.50000 H6C 2 -0.682309 0.440626 0.258268 11.00000 -1.50000 AFIX 0 C7 1 0.193151 1.047814 0.299543 11.00000 0.01745 0.01962 = 0.01409 -0.00089 -0.00186 -0.00547 AFIX 43 H7 2 0.223904 1.088740 0.362607 11.00000 -1.20000 AFIX 0 C8 1 0.059195 0.964340 0.297911 11.00000 0.01639 0.01758 = 0.01320 0.00015 -0.00194 -0.00405 C9 1 0.059472 0.925579 0.187491 11.00000 0.01559 0.01508 = 0.01465 -0.00150 -0.00214 -0.00349 C10 1 0.193645 0.986934 0.122945 11.00000 0.01705 0.01615 = 0.01431 -0.00181 -0.00208 -0.00347 AFIX 43 H10 2 0.224668 0.979678 0.045330 11.00000 -1.20000 AFIX 0 C11 1 0.419766 1.141239 0.159782 11.00000 0.01431 0.01411 = 0.01596 -0.00119 -0.00104 -0.00278 C12 1 0.544896 1.136934 0.229224 11.00000 0.01694 0.01524 = 0.01747 0.00187 -0.00392 -0.00270 AFIX 43 H12 2 0.534370 1.078317 0.297088 11.00000 -1.20000 AFIX 0 C13 1 0.685474 1.217622 0.200359 11.00000 0.01578 0.01647 = 0.01827 -0.00008 -0.00410 -0.00297 AFIX 43 H13 2 0.770453 1.214422 0.248377 11.00000 -1.20000 AFIX 0 C14 1 0.701125 1.303084 0.100814 11.00000 0.01509 0.01542 = 0.01621 -0.00218 0.00054 -0.00312 C15 1 0.576063 1.306048 0.030738 11.00000 0.01924 0.02214 = 0.01367 0.00016 -0.00139 -0.00576 AFIX 43 H15 2 0.587339 1.363404 -0.037637 11.00000 -1.20000 AFIX 0 C16 1 0.435610 1.226231 0.059813 11.00000 0.01719 0.02264 = 0.01408 -0.00028 -0.00314 -0.00502 AFIX 43 H16 2 0.350527 1.229400 0.011872 11.00000 -1.20000 AFIX 0 C17 1 0.961905 1.387405 0.135571 11.00000 0.01638 0.02227 = 0.02640 0.00111 -0.00417 -0.00666 AFIX 137 H17A 2 1.015463 1.281281 0.151371 11.00000 -1.50000 H17B 2 0.906000 1.434872 0.204723 11.00000 -1.50000 H17C 2 1.051857 1.447374 0.099566 11.00000 -1.50000 AFIX 0 N1 3 0.274706 1.061043 0.192250 11.00000 0.01455 0.01619 = 0.01443 -0.00113 -0.00156 -0.00414 O1 4 0.834230 1.385495 0.064237 11.00000 0.01853 0.02656 = 0.01859 0.00068 -0.00152 -0.01037 S1 5 -0.462057 0.763588 0.467652 11.00000 0.02133 0.02107 = 0.01360 -0.00122 -0.00183 -0.00886 S2 5 -0.452073 0.670224 0.240712 11.00000 0.02091 0.02289 = 0.01331 -0.00084 -0.00292 -0.00887 S3 5 -0.100349 0.901610 0.397408 11.00000 0.02199 0.02829 = 0.01254 -0.00068 -0.00139 -0.01259 S4 5 -0.096022 0.814046 0.163400 11.00000 0.01923 0.01938 = 0.01394 -0.00186 -0.00200 -0.00766 HKLF 4 REM Apexc15mz070_0m in P-1 REM R1 = 0.0288 for 4731 Fo > 4sig(Fo) and 0.0320 for all 5245 data REM 211 parameters refined using 0 restraints END WGHT 0.0501 0.2712 REM Highest difference peak 0.513, deepest hole -0.286, 1-sigma level 0.065 Q1 1 0.1371 0.9495 0.1572 11.00000 0.05 0.51 Q2 1 0.1283 1.0063 0.3031 11.00000 0.05 0.47 Q3 1 -0.2738 0.7833 0.3156 11.00000 0.05 0.46 Q4 1 0.6993 1.2533 0.1444 11.00000 0.05 0.44 Q5 1 0.4321 1.1791 0.1087 11.00000 0.05 0.43 Q6 1 0.6013 1.1937 0.2180 11.00000 0.05 0.43 Q7 1 0.4959 1.2729 0.0528 11.00000 0.05 0.42 Q8 1 -0.6293 0.6384 0.3927 11.00000 0.05 0.40 Q9 1 -0.0023 0.8613 0.1657 11.00000 0.05 0.40 Q10 1 0.6403 1.3038 0.0608 11.00000 0.05 0.40 Q11 1 0.4806 1.1367 0.1988 11.00000 0.05 0.39 Q12 1 0.3490 1.1001 0.1785 11.00000 0.05 0.36 Q13 1 -0.5451 0.7077 0.4578 11.00000 0.05 0.35 Q14 1 0.2445 1.0130 0.1565 11.00000 0.05 0.35 Q15 1 0.2506 1.0451 0.2454 11.00000 0.05 0.35 Q16 1 -0.5313 0.6379 0.2938 11.00000 0.05 0.34 Q17 1 0.0528 0.9557 0.2449 11.00000 0.05 0.33 Q18 1 -0.0231 0.9340 0.3487 11.00000 0.05 0.33 Q19 1 -0.6971 0.6461 0.4878 11.00000 0.05 0.33 Q20 1 -0.6860 0.5762 0.3203 11.00000 0.05 0.32 ; _shelx_res_checksum 46670 _shelx_hkl_file ; -1 0 0 363.207 9.41600 1 1 0 0 342.640 9.40276 3 -2 0 0 440.742 11.0552 5 -2 0 0 421.235 11.2301 1 -2 0 0 433.125 11.2577 6 2 0 0 398.286 11.2095 4 2 0 0 421.484 11.0452 2 2 0 0 389.096 11.2014 3 -3 0 0 674.448 16.9071 5 -3 0 0 637.040 17.1995 6 -3 0 0 618.265 17.1747 1 3 0 0 628.189 17.1534 3 3 0 0 646.117 16.8914 2 3 0 0 624.794 17.1598 4 -4 0 0 23.7508 0.77201 5 -4 0 0 21.3252 1.09331 6 -4 0 0 21.9045 1.08597 1 4 0 0 21.6169 1.06879 4 4 0 0 23.1861 0.76123 2 4 0 0 21.3834 1.05811 3 -5 0 0 144.422 4.57586 6 -5 0 0 152.026 4.07119 5 -5 0 0 142.889 4.55460 1 5 0 0 149.855 4.58624 4 5 0 0 143.189 4.53810 3 5 0 0 153.585 4.06546 2 -6 0 0 341.356 9.84581 6 -6 0 0 346.774 9.84937 1 6 0 0 346.815 9.82694 3 6 0 0 329.706 9.78554 4 -7 0 0 3.65530 0.70276 6 -7 0 0 3.10730 0.67920 1 7 0 0 3.15369 0.68210 3 7 0 0 2.30412 0.61232 4 -8 0 0 164.135 5.57585 1 -8 0 0 163.814 5.57817 6 8 0 0 169.082 5.58303 4 8 0 0 169.902 5.56842 3 -9 0 0 115.752 4.36703 6 -9 0 0 111.705 4.32025 1 9 0 0 111.027 4.30798 3 9 0 0 119.420 4.40208 4 -10 0 0 2.52946 0.94521 1 -10 0 0 1.67104 0.87498 6 10 0 0 1.52143 0.87352 4 10 0 0 2.24227 0.88815 3 -11 0 0 169.640 6.23095 1 11 0 0 174.562 6.29744 4 10 -1 0 35.4575 2.32151 4 10 -1 0 34.3200 2.25570 3 -10 1 0 34.1454 2.27306 6 -10 1 0 33.8878 2.27230 1 9 -1 0 0.44527 0.71974 4 9 -1 0 1.57133 0.74699 3 -9 1 0 0.93185 0.74302 1 -9 1 0 1.16675 0.76342 6 8 -1 0 629.150 17.8254 4 8 -1 0 642.214 17.8207 3 -8 1 0 612.334 17.7928 6 -8 1 0 634.910 17.8451 1 7 -1 0 34.4734 1.89903 4 7 -1 0 36.5627 1.88458 3 -7 1 0 38.1671 1.93226 1 -7 1 0 36.2807 1.87732 6 6 -1 0 823.629 23.1504 4 6 -1 0 859.134 23.1703 3 -6 1 0 849.747 23.1961 1 -6 1 0 858.249 23.2008 6 5 -1 0 20.6628 1.18133 3 5 -1 0 26.0693 1.28105 4 -5 1 0 22.2347 1.23684 6 -5 1 0 22.0085 1.23852 1 4 -1 0 398.423 10.9298 3 4 -1 0 371.459 10.9228 4 -4 1 0 399.280 10.9815 1 -4 1 0 408.122 10.9741 6 3 -1 0 675.050 18.3088 3 3 -1 0 673.671 18.3373 4 3 -1 0 709.575 17.9546 2 -3 1 0 722.197 17.9415 5 -3 1 0 675.649 18.3324 6 -3 1 0 628.325 18.3168 1 2 -1 0 259.998 6.63477 2 2 -1 0 244.484 6.85072 3 2 -1 0 241.824 6.88060 4 -2 1 0 235.484 6.86904 1 -2 1 0 252.335 6.87713 6 -2 1 0 262.777 6.62497 5 1 -1 0 1416.25 37.4559 3 1 -1 0 1448.11 37.1941 2 1 -1 0 1410.40 37.5549 4 -1 1 0 1499.07 37.6386 1 -1 1 0 1286.39 37.1198 6 -1 1 0 1347.34 37.1247 5 0 1 0 235.002 6.31056 5 1 1 0 572.776 16.6867 5 1 1 0 677.688 16.6019 3 1 1 0 650.741 16.6001 1 1 1 0 677.634 16.6875 2 1 1 0 534.611 16.5777 4 2 1 0 7.71255 0.48304 6 2 1 0 6.52272 0.44332 3 2 1 0 6.71598 0.40661 2 2 1 0 6.57911 0.46105 1 2 1 0 6.98611 0.46714 4 3 1 0 2396.76 60.1414 6 3 1 0 2088.65 59.0510 3 3 1 0 2273.73 59.6524 2 3 1 0 2193.19 59.5438 1 -4 -1 0 83.4044 2.78338 1 -4 -1 0 88.9385 2.83961 6 4 1 0 86.8485 2.78211 3 4 1 0 90.1042 2.54195 5 4 1 0 85.2985 2.79218 4 4 1 0 88.6854 2.55819 2 -5 -1 0 1119.51 28.4475 5 -5 -1 0 1059.22 28.8049 1 -5 -1 0 1059.48 28.8300 6 5 1 0 1051.18 28.7659 3 5 1 0 1054.06 28.7926 4 5 1 0 1083.35 28.4085 2 -6 -1 0 138.159 4.53863 6 -6 -1 0 135.361 4.52336 1 6 1 0 141.061 4.50868 3 6 1 0 152.437 4.59165 4 -7 -1 0 56.0424 2.42061 1 -7 -1 0 57.6553 2.44557 6 7 1 0 58.3196 2.43213 3 7 1 0 62.6838 2.50975 4 -8 -1 0 255.011 7.87033 6 -8 -1 0 241.381 7.82467 1 8 1 0 265.812 7.89222 4 8 1 0 257.093 7.84513 3 -9 -1 0 17.1361 1.53476 1 -9 -1 0 19.6858 1.60468 6 9 1 0 20.1897 1.58717 3 9 1 0 16.0390 1.50663 4 -10 -1 0 144.347 5.32026 1 -10 -1 0 146.410 5.34752 6 10 1 0 145.951 5.30988 3 10 1 0 147.180 5.35240 4 -11 -1 0 1.24918 0.85516 1 -11 -1 0 1.99050 0.92888 6 11 1 0 2.43721 0.96658 4 11 1 0 3.14399 0.96723 3 10 -2 0 0.27019 0.76721 3 10 -2 0 -0.3082 0.82635 4 -10 2 0 -1.0990 0.70800 1 -10 2 0 0.68861 0.83629 6 9 -2 0 280.749 8.83191 3 9 -2 0 290.347 8.89118 4 -9 2 0 279.628 8.83032 6 -9 2 0 265.068 8.80225 1 8 -2 0 16.9824 1.43980 4 8 -2 0 17.9127 1.51260 3 -8 2 0 16.6973 1.51215 6 -8 2 0 18.3423 1.55719 1 7 -2 0 462.631 13.1930 3 7 -2 0 443.270 13.1877 4 -7 2 0 467.114 13.2605 1 -7 2 0 465.109 13.2230 6 6 -2 0 11.3513 1.06209 4 6 -2 0 10.9336 1.06674 3 -6 2 0 11.5629 1.06227 6 -6 2 0 9.80127 1.03314 1 5 -2 0 0.13943 0.29962 3 5 -2 0 -0.2806 0.32997 4 -5 2 0 -0.0327 0.35586 1 -5 2 0 1.93260 0.49548 6 4 -2 0 123.712 3.85046 3 -4 2 0 125.738 3.88657 6 -4 2 0 120.917 3.89905 1 3 -2 0 195.503 5.12389 2 3 -2 0 190.928 5.45790 3 3 -2 0 184.588 5.51559 4 -3 2 0 176.109 5.48057 1 -3 2 0 187.255 5.47441 6 -3 2 0 203.226 5.10446 5 2 -2 0 46.5851 1.63104 4 2 -2 0 45.9098 1.55268 3 2 -2 0 49.0267 1.39837 2 -2 2 0 43.5564 1.60310 1 -2 2 0 48.3909 1.57749 6 -2 2 0 47.4611 1.37351 5 1 -2 0 9797.63 251.400 4 1 -2 0 9920.98 250.727 3 1 -2 0 9999.99 250.514 2 -1 2 0 8267.05 251.047 1 0 -2 0 1277.30 34.5413 4 0 -2 0 1282.13 34.2412 3 0 2 0 1321.40 34.4162 1 0 2 0 1204.95 34.2484 5 0 2 0 1337.25 34.3295 2 -1 -2 0 12.2525 0.54698 4 -1 -2 0 14.3571 0.47569 3 1 2 0 13.0126 0.56323 5 1 2 0 11.6063 0.46872 6 1 2 0 12.8727 0.59206 2 1 2 0 16.0164 0.59605 1 2 2 0 3128.93 77.2748 3 2 2 0 2779.59 77.1895 5 2 2 0 2599.44 77.2561 4 2 2 0 3047.51 77.6510 2 2 2 0 2925.11 77.5707 1 3 2 0 36.4034 1.29450 1 3 2 0 34.6770 1.22492 3 3 2 0 33.9530 1.21838 2 3 2 0 32.2550 1.24864 4 3 2 0 34.7963 1.25127 6 3 2 0 33.1395 1.17710 5 4 2 0 7.95457 0.51385 5 4 2 0 8.40301 0.61198 3 4 2 0 8.01919 0.58929 4 4 2 0 8.88484 0.64763 6 4 2 0 7.88529 0.62818 1 4 2 0 7.95716 0.54257 2 -5 -2 0 289.475 8.26175 6 5 2 0 296.387 8.20927 3 5 2 0 302.481 8.00367 2 5 2 0 266.109 8.17859 4 -6 -2 0 13.9166 1.03110 1 -6 -2 0 15.6114 1.07408 6 6 2 0 15.2364 1.05455 4 6 2 0 15.7813 1.03306 3 -7 -2 0 190.695 6.07729 6 -7 -2 0 190.138 6.06161 1 7 2 0 195.287 6.03917 3 7 2 0 203.643 6.11652 4 -8 -2 0 51.5475 2.40859 1 -8 -2 0 50.4564 2.39190 6 8 2 0 53.1531 2.38470 3 8 2 0 57.9911 2.48210 4 -9 -2 0 39.8688 2.16470 6 -9 -2 0 40.3720 2.16862 1 9 2 0 37.2560 2.10403 4 9 2 0 38.0162 2.09354 3 -10 -2 0 14.3840 1.55810 1 -10 -2 0 11.1661 1.39910 6 10 2 0 11.8366 1.36675 3 10 2 0 15.2965 1.61802 4 -11 -2 0 85.1728 3.82444 6 -11 -2 0 86.9510 3.87017 1 11 2 0 90.2002 3.86480 3 11 2 0 90.1116 3.89458 4 10 -3 0 2.28436 0.96385 3 10 -3 0 3.57879 1.11091 4 -10 3 0 3.16793 1.08927 6 -10 3 0 3.98210 1.10633 1 9 -3 0 262.556 8.15094 4 9 -3 0 235.268 7.91679 3 -9 3 0 241.093 8.03219 1 -9 3 0 240.503 7.95081 6 8 -3 0 0.96758 0.70995 4 8 -3 0 0.94262 0.67033 3 -8 3 0 0.32812 0.59764 6 -8 3 0 0.12910 0.69516 1 7 -3 0 65.6522 2.78751 3 7 -3 0 66.4918 2.83791 4 -7 3 0 64.0595 2.80720 1 -7 3 0 64.3457 2.78282 6 6 -3 0 11.1589 1.16360 4 6 -3 0 9.64504 1.01188 3 -6 3 0 9.32499 0.99056 6 -6 3 0 11.0324 1.16751 1 5 -3 0 5.34721 0.72298 4 5 -3 0 6.26112 0.74902 3 -5 3 0 7.54952 0.87926 1 -5 3 0 7.82245 0.78655 6 4 -3 0 418.183 10.7682 2 4 -3 0 388.371 11.2255 3 4 -3 0 403.383 11.3686 4 -4 3 0 415.032 10.7213 5 -4 3 0 393.956 11.3374 1 -4 3 0 395.740 11.2443 6 3 -3 0 179.486 5.35180 4 3 -3 0 186.030 4.93071 2 3 -3 0 180.129 5.21292 3 -3 3 0 171.619 5.19714 6 -3 3 0 169.302 5.28294 1 -3 3 0 182.707 4.88928 5 2 -3 0 9.75160 0.69002 4 2 -3 0 9.50290 0.49898 2 2 -3 0 8.23010 0.57293 3 -2 3 0 9.34147 0.67102 1 -2 3 0 9.44195 0.58557 6 -2 3 0 8.50358 0.45674 5 1 -3 0 543.128 13.7896 3 1 -3 0 515.465 13.9402 4 1 -3 0 535.482 13.8015 2 -1 3 0 487.369 13.7583 5 -1 3 0 501.519 13.7796 6 -1 3 0 505.776 13.9247 1 0 -3 0 161.349 4.63074 4 0 -3 0 163.885 4.58836 2 0 -3 0 166.655 4.44657 3 0 3 0 165.324 4.48107 6 0 3 0 163.793 4.63516 1 0 3 0 157.648 4.55789 5 -1 -3 0 44.4300 1.47467 4 -1 -3 0 45.3328 1.31131 3 1 3 0 44.0895 1.50881 2 1 3 0 43.3824 1.31618 6 1 3 0 42.9684 1.45398 5 1 3 0 43.8701 1.46970 1 -2 -3 0 120.821 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4 0 76.5973 2.68704 1 -2 4 0 83.2638 2.44325 5 -2 4 0 79.8007 2.54395 6 1 -4 0 200.575 5.87252 4 1 -4 0 198.138 5.70796 2 1 -4 0 211.439 5.66367 3 -1 4 0 206.918 5.69836 5 -1 4 0 198.934 5.87064 1 0 -4 0 92.8555 2.80559 2 0 -4 0 94.8460 2.61183 3 0 -4 0 90.3589 2.84986 4 0 4 0 89.1046 2.85019 1 0 4 0 90.4068 2.65650 6 0 4 0 88.8446 2.75639 5 -1 -4 0 139.454 3.96955 3 -1 -4 0 146.761 4.24355 4 1 4 0 141.150 4.18871 5 1 4 0 152.033 4.00950 6 1 4 0 141.401 4.22139 1 -2 -4 0 4.95551 0.33981 3 -2 -4 0 4.68018 0.47309 4 2 4 0 3.44512 0.40914 5 2 4 0 4.67036 0.48266 1 2 4 0 4.12181 0.34722 6 2 4 0 4.47708 0.51700 2 -3 -4 0 319.206 8.28493 3 -3 -4 0 300.060 8.46208 4 3 4 0 296.375 8.44467 5 3 4 0 306.249 8.48637 1 3 4 0 293.821 8.51045 2 4 4 0 485.266 13.7777 1 4 4 0 529.372 13.7696 4 4 4 0 497.198 13.7103 5 4 4 0 507.903 13.5855 3 4 4 0 509.576 13.7930 2 4 4 0 483.064 13.6338 6 5 4 0 4.90690 0.59730 4 5 4 0 5.55547 0.63738 2 5 4 0 5.67069 0.59708 6 5 4 0 4.89181 0.61042 1 5 4 0 5.01174 0.53663 3 5 4 0 5.70439 0.58309 5 -6 -4 0 296.730 8.44350 6 6 4 0 286.516 8.45728 4 6 4 0 297.853 8.35067 3 6 4 0 289.305 8.49828 1 6 4 0 289.220 8.27471 5 -7 -4 0 22.3863 1.27740 6 -7 -4 0 20.4495 1.09101 2 7 4 0 21.6390 1.29007 3 7 4 0 21.6423 1.35495 4 7 4 0 19.5253 1.10410 5 -8 -4 0 46.7452 2.21196 6 -8 -4 0 50.7217 2.32696 1 8 4 0 48.3068 2.18709 3 8 4 0 49.0977 2.28475 4 -9 -4 0 40.0283 2.17742 6 -9 -4 0 36.4311 2.14764 1 9 4 0 42.3199 2.22128 4 9 4 0 41.8625 2.14654 3 -10 -4 0 5.92969 1.04438 6 -10 -4 0 7.16072 1.22265 1 10 4 0 7.11727 1.19738 4 10 4 0 7.40496 1.13316 3 -11 -4 0 0.88900 0.75315 6 -11 -4 0 -0.3711 0.70966 1 11 4 0 -0.0640 0.78246 4 11 4 0 1.33070 0.78097 3 9 -5 0 31.7097 2.32376 4 9 -5 0 31.4605 2.24933 3 -9 5 0 28.2767 2.14405 6 -9 5 0 31.7394 2.42975 1 8 -5 0 3.33192 1.01724 4 8 -5 0 2.34844 0.83914 3 -8 5 0 1.91759 0.81586 6 -8 5 0 3.38151 1.06010 1 7 -5 0 9.18686 1.13668 3 7 -5 0 12.9713 1.46685 4 -7 5 0 10.4356 1.21226 6 -7 5 0 14.1092 1.56377 1 6 -5 0 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326.037 10.2730 5 -6 -11 -4 8.65018 1.37095 2 6 11 4 7.56758 1.22625 5 2 -12 -4 4.67514 1.71594 4 -2 12 4 6.37606 1.37018 1 0 -12 -4 -0.4695 0.69011 2 0 12 4 -0.0066 0.98234 5 -1 -12 -4 11.3542 1.42001 2 1 12 4 9.74792 1.29373 5 -2 -12 -4 69.2334 3.30459 2 2 12 4 71.1234 3.26493 5 -3 -12 -4 0.38762 0.81392 2 3 12 4 -0.0608 0.75830 5 -4 -12 -4 238.177 8.25180 2 4 12 4 253.457 8.25437 5 4 11 -5 123.037 4.86449 1 4 11 -5 120.548 4.69558 5 -4 -11 5 117.584 4.83278 4 -4 -11 5 120.497 4.83023 2 3 11 -5 1.20981 0.80871 5 3 11 -5 1.33178 0.84991 1 -3 -11 5 0.60301 0.78788 4 -3 -11 5 0.31898 0.81338 2 2 11 -5 13.1934 1.49825 5 -2 -11 5 11.4971 1.50234 2 -2 -11 5 13.3414 1.66025 4 1 11 -5 4.13077 0.95510 5 1 11 -5 4.99283 1.14640 1 -1 -11 5 4.76064 1.18770 4 -1 -11 5 3.86190 1.03473 2 0 11 -5 133.255 5.03225 1 0 11 -5 126.346 4.71204 5 0 -11 5 122.621 4.85210 2 0 -11 5 127.643 5.07476 4 -1 11 -5 0.53738 0.62935 5 -1 11 -5 -0.0063 0.70812 1 1 -11 5 0.49603 0.72779 2 1 -11 5 0.67951 0.91839 4 -2 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1.94920 0.83711 2 -4 -1 -15 -0.4164 0.64039 5 -4 -1 -15 0.22988 0.56998 3 4 1 15 -0.3367 0.67481 2 4 1 15 -0.1011 0.64024 6 -5 -1 -15 34.3976 2.21048 5 -5 -1 -15 29.5177 1.97041 3 5 1 15 29.9994 2.09672 6 5 1 15 31.7633 2.28885 2 -6 -1 -15 0.66237 0.75024 5 -6 -1 -15 0.77468 0.71623 3 6 1 15 -0.1269 0.77097 6 6 1 15 0.50541 0.82072 2 -7 -1 -15 2.45097 0.94129 3 -7 -1 -15 3.54993 1.01907 5 7 1 15 3.89380 1.09001 6 7 1 15 2.84990 1.07295 2 4 -2 -15 19.5819 1.85117 3 -4 2 15 19.4425 1.88225 6 3 -2 -15 28.5715 2.05956 3 -3 2 15 28.1159 2.06469 6 2 -2 -15 0.99955 0.66277 3 -2 2 15 1.03535 0.76832 6 1 -2 -15 21.8526 1.64135 3 1 -2 -15 18.0337 1.57234 5 -1 2 15 17.8366 1.63308 6 -1 2 15 17.2416 1.57897 2 0 -2 -15 6.16376 1.04054 3 0 -2 -15 4.03498 0.89084 5 0 2 15 4.86195 0.98101 2 0 2 15 5.44848 0.99449 6 -1 -2 -15 6.96391 1.05500 3 -1 -2 -15 6.91983 1.10331 5 1 2 15 6.35203 1.10653 2 1 2 15 5.57797 0.99232 6 -2 -2 -15 2.04095 0.80621 5 -2 -2 -15 0.45465 0.60828 3 2 2 15 0.38233 0.72072 2 2 2 15 0.15468 0.61677 6 -3 -2 -15 77.1321 3.39844 5 -3 -2 -15 77.9374 3.30591 3 3 2 15 74.4886 3.48010 2 3 2 15 76.6122 3.33391 6 -4 -2 -15 9.93243 1.24928 3 -4 -2 -15 12.1101 1.41563 5 4 2 15 14.2682 1.57912 6 4 2 15 10.2698 1.36776 2 -5 -2 -15 40.6847 2.43444 5 -5 -2 -15 44.1970 2.40566 3 5 2 15 39.8589 2.44834 6 5 2 15 37.5614 2.52065 2 -6 -2 -15 0.45037 0.72818 3 -6 -2 -15 0.24087 0.74135 5 6 2 15 0.29569 0.80692 6 6 2 15 0.55862 0.83457 2 -7 -2 -15 7.91069 1.26240 3 -7 -2 -15 9.33326 1.39829 5 7 2 15 8.34422 1.38727 6 7 2 15 7.55959 1.32648 2 3 -3 -15 10.9431 1.41663 3 -3 3 15 9.95045 1.43066 6 2 -3 -15 -0.1564 0.59538 3 -2 3 15 -0.2833 0.73398 6 1 -3 -15 34.3982 2.15426 3 1 -3 -15 38.0841 2.14862 5 -1 3 15 38.6731 2.23476 2 -1 3 15 36.6286 2.34074 6 0 -3 -15 7.79651 1.09057 3 0 -3 -15 10.5151 1.27356 5 0 3 15 9.46906 1.25791 6 0 3 15 7.82318 1.19157 2 -1 -3 -15 47.6341 2.51092 3 -1 -3 -15 44.6168 2.43595 5 1 3 15 46.6324 2.56341 2 1 3 15 47.8876 2.57619 6 -2 -3 -15 349.985 10.5911 5 -2 -3 -15 348.221 10.5464 3 2 3 15 342.341 10.6099 6 2 3 15 345.028 10.7111 2 -3 -3 -15 10.1203 1.30316 5 -3 -3 -15 12.0686 1.43908 3 3 3 15 12.4024 1.48146 2 3 3 15 10.4515 1.39348 6 -4 -3 -15 95.7599 3.94241 5 -4 -3 -15 96.0629 3.91667 3 4 3 15 96.9326 4.13269 2 4 3 15 93.4717 4.00003 6 -5 -3 -15 -0.3090 0.62600 3 -5 -3 -15 -0.9197 0.66371 5 5 3 15 0.52961 0.78792 2 5 3 15 -0.0569 0.72134 6 -6 -3 -15 42.1949 2.55837 3 -6 -3 -15 39.8616 2.46581 5 6 3 15 42.6040 2.63053 6 6 3 15 42.5405 2.65361 2 -7 -3 -15 27.6478 2.42314 3 -7 -3 -15 33.6475 2.28922 5 7 3 15 23.8846 2.83079 6 7 3 15 24.4551 2.22221 2 3 -4 -15 2.74267 1.06908 3 -3 4 15 2.29511 1.09596 6 2 -4 -15 64.6940 3.15546 3 -2 4 15 66.4217 3.31404 6 1 -4 -15 83.8320 3.67691 3 -1 4 15 89.5145 3.85674 6 0 -4 -15 18.1338 1.60014 5 0 -4 -15 17.2231 1.62702 3 0 4 15 17.2234 1.75054 6 0 4 15 17.0078 1.60937 2 -1 -4 -15 302.186 9.35791 5 -1 -4 -15 295.648 9.40015 3 1 4 15 300.984 9.46899 2 1 4 15 306.208 9.54776 6 -2 -4 -15 57.5060 2.91451 3 -2 -4 -15 59.1459 2.90431 5 2 4 15 56.4842 2.94452 6 2 4 15 60.7983 3.01770 2 -3 -4 -15 7.63696 1.19173 3 -3 -4 -15 9.40419 1.25527 5 3 4 15 7.35435 1.21410 6 3 4 15 9.80359 1.37345 2 -4 -4 -15 90.3823 3.90631 5 -4 -4 -15 103.048 4.06211 3 4 4 15 101.790 4.16660 6 4 4 15 85.5608 4.03217 2 -5 -4 -15 62.5348 3.13949 5 -5 -4 -15 64.7125 3.15037 3 5 4 15 63.5168 3.25764 6 5 4 15 63.1084 3.29086 2 -6 -4 -15 16.9477 1.73734 5 -6 -4 -15 21.9077 1.92313 3 6 4 15 19.2520 1.97412 2 6 4 15 19.8277 2.03185 6 2 -5 -15 1.15059 0.82324 3 -2 5 15 2.97392 1.07884 6 1 -5 -15 221.897 7.44998 3 -1 5 15 224.103 7.62969 6 0 -5 -15 30.7054 2.01997 5 0 -5 -15 29.9318 2.13871 3 0 5 15 30.7743 2.28942 6 0 5 15 31.4509 2.15650 2 -1 -5 -15 654.723 19.0446 3 -1 -5 -15 662.391 18.9709 5 1 5 15 664.744 19.1143 2 1 5 15 677.384 19.2451 6 -2 -5 -15 48.1433 2.56288 5 -2 -5 -15 39.5455 2.50604 3 2 5 15 47.7165 2.73544 6 2 5 15 43.9528 2.67708 2 -3 -5 -15 25.1795 1.93838 5 -3 -5 -15 25.2533 1.93261 3 3 5 15 22.8219 2.02621 6 3 5 15 23.9319 2.06826 2 -4 -5 -15 120.905 4.79047 3 -4 -5 -15 119.866 4.76456 5 4 5 15 132.014 5.02810 6 4 5 15 123.694 5.01045 2 -5 -5 -15 1.70007 0.91512 5 -5 -5 -15 2.85617 1.00116 3 5 5 15 2.15152 1.04934 6 5 5 15 3.53154 1.11598 2 -6 -5 -15 67.2467 3.70951 5 -6 -5 -15 73.6346 3.77798 3 6 5 15 72.2490 4.00338 6 6 5 15 67.8269 3.91171 2 -1 6 15 25.0305 3.24104 6 0 -6 -15 270.663 8.85402 3 0 6 15 278.424 9.06091 6 -1 -6 -15 111.556 4.41573 5 -1 -6 -15 112.272 4.55326 3 1 6 15 116.433 4.58184 2 1 6 15 116.948 4.76703 6 -2 -6 -15 5.57970 1.07050 5 -2 -6 -15 5.90607 1.16564 3 2 6 15 6.78977 1.24988 2 2 6 15 5.39555 1.24732 6 -3 -6 -15 12.2243 1.47700 5 -3 -6 -15 9.90593 1.34350 3 3 6 15 12.4352 1.58748 2 3 6 15 12.8631 1.68934 6 -4 -6 -15 54.7851 2.95761 5 4 6 15 56.7516 3.08814 6 4 6 15 52.4745 3.03955 2 -5 -6 -15 2.48539 1.02685 3 -5 -6 -15 3.19995 1.13709 5 5 6 15 3.19554 1.09848 2 5 6 15 3.19282 1.28621 6 -1 -7 -15 198.615 6.77991 5 1 7 15 201.855 6.94210 2 -2 -7 -15 4.57790 1.07338 5 -2 -7 -15 3.35015 1.11336 3 2 7 15 4.06471 1.40544 6 2 7 15 4.02757 1.06584 2 -3 -7 -15 92.8687 4.60669 3 -3 -7 -15 101.709 4.25258 5 3 7 15 100.681 5.41671 6 3 7 15 105.882 4.47450 2 -3 -4 16 0.14611 1.51743 2 2 4 -16 67.6022 3.49586 5 -2 -4 16 75.9305 3.69255 2 1 4 -16 58.0988 3.01111 5 -1 -4 16 52.4639 3.20089 2 0 4 -16 19.3415 1.85740 5 0 -4 16 16.7518 1.87292 2 -1 4 -16 1.92158 0.94117 5 1 -4 16 1.91084 1.05192 2 -2 4 -16 42.5879 2.77931 5 2 -4 16 40.5655 2.90869 2 2 3 -16 0.68334 0.76774 5 -2 -3 16 1.71036 0.94320 2 1 3 -16 4.14667 1.01682 5 -1 -3 16 3.10964 1.10851 2 0 3 -16 39.4812 2.41818 5 0 -3 16 41.6301 2.63921 2 -1 3 -16 4.91494 1.05992 5 1 -3 16 4.35128 1.14933 2 -2 3 -16 41.1501 2.55190 5 2 -3 16 38.3474 2.64696 2 -3 3 -16 16.3412 1.74239 5 3 -3 16 13.0523 1.69584 2 -4 3 -16 6.03916 1.33362 5 4 -3 16 3.42821 1.25127 2 2 2 -16 48.2282 2.53055 5 -2 -2 16 41.7594 2.58560 2 1 2 -16 1.14629 0.80983 5 -1 -2 16 0.85377 0.87817 2 0 2 -16 5.47691 1.09603 5 0 -2 16 7.70688 1.31527 2 -1 2 -16 1.60074 0.85083 5 1 -2 16 0.65442 0.85869 2 -2 2 -16 3.54535 1.03511 5 2 -2 16 3.62329 1.06446 2 -3 2 -16 9.74810 1.39678 5 3 -2 16 8.11149 1.35438 2 -4 2 -16 5.80529 1.20044 5 4 -2 16 6.45557 1.30644 2 -5 2 -16 10.0483 1.59147 5 5 -2 16 10.3570 1.73445 2 2 1 -16 0.23206 0.71015 5 -2 -1 16 -0.4461 0.72018 2 1 1 -16 1.29585 0.79551 5 -1 -1 16 0.76271 0.82339 2 0 1 -16 -0.8935 0.63798 5 0 -1 16 0.02637 0.76615 2 -1 1 -16 -0.1439 0.63640 5 1 -1 16 1.12180 0.84722 2 -2 1 -16 89.7371 3.84683 5 2 -1 16 85.2871 3.95630 2 -3 1 -16 0.64355 0.77233 5 3 -1 16 0.06002 0.81480 2 -4 1 -16 7.48202 1.24226 5 4 -1 16 9.98839 1.51216 2 -5 1 -16 8.74930 1.38263 5 5 -1 16 7.43667 1.42448 2 1 0 -16 0.87149 0.71718 5 -1 0 16 0.57636 0.78416 2 0 0 -16 37.8372 2.34176 5 0 0 -16 44.0844 2.24822 3 0 0 16 39.2362 2.44284 2 0 0 16 36.4807 2.35218 6 -1 0 -16 11.7710 1.42922 5 -1 0 -16 8.70292 1.12355 3 1 0 16 9.77677 1.40397 2 1 0 16 10.5905 1.21757 6 -2 0 -16 1.66848 0.87507 5 -2 0 -16 2.17561 0.72804 3 2 0 16 1.81432 0.73641 6 2 0 16 1.99975 0.94590 2 -3 0 -16 0.72943 0.64997 3 -3 0 -16 -0.0907 0.76028 5 3 0 16 0.15752 0.60810 6 3 0 16 0.00322 0.84347 2 -4 0 -16 95.9561 4.04077 5 -4 0 -16 92.7727 3.79287 3 4 0 16 94.3689 3.89543 6 4 0 16 96.0920 4.25837 2 -5 0 -16 34.3463 2.28208 5 -5 0 -16 32.5204 2.07218 3 5 0 16 31.1871 2.18733 6 5 0 16 31.9102 2.41771 2 -6 0 -16 101.265 4.13545 3 -6 0 -16 107.084 5.11354 5 6 0 16 91.1023 4.83267 2 6 0 16 111.411 4.43567 6 3 -1 -16 41.5014 2.42332 3 -3 1 16 40.2016 2.50930 6 2 -1 -16 150.778 5.36099 3 -2 1 16 152.383 5.43710 6 1 -1 -16 33.1011 2.09076 5 1 -1 -16 30.2495 1.98567 3 -1 1 16 29.3465 2.02395 6 -1 1 16 29.7400 2.12431 2 0 -1 -16 30.9371 1.98158 3 0 -1 -16 36.3447 2.20654 5 0 1 16 32.9789 2.04434 6 0 1 16 26.9477 2.14035 2 -1 -1 -16 6.57725 1.15520 5 -1 -1 -16 6.60909 1.03459 3 1 1 16 4.90754 0.95708 6 1 1 16 5.46156 1.17124 2 -2 -1 -16 1.27296 0.79459 5 -2 -1 -16 1.16530 0.69164 3 2 1 16 0.32375 0.80017 2 2 1 16 1.28481 0.72629 6 -3 -1 -16 359.961 10.9318 5 -3 -1 -16 347.013 10.6559 3 3 1 16 360.041 11.1190 2 3 1 16 342.089 10.7322 6 -4 -1 -16 22.4345 1.90905 5 -4 -1 -16 18.3736 1.67235 3 4 1 16 21.5533 1.82213 6 4 1 16 20.3671 1.99317 2 -5 -1 -16 7.49438 1.30104 5 -5 -1 -16 6.68615 1.15863 3 5 1 16 7.91213 1.36964 2 5 1 16 6.86043 1.19874 6 -6 -1 -16 2.99676 1.17031 5 -6 -1 -16 1.59443 0.81858 3 6 1 16 1.37125 0.93682 6 6 1 16 0.67562 1.03685 2 3 -2 -16 329.256 10.3857 3 -3 2 16 335.638 10.4721 6 2 -2 -16 1.73661 0.77383 3 -2 2 16 1.38357 0.86492 6 1 -2 -16 124.861 4.62808 3 1 -2 -16 129.251 4.64256 5 -1 2 16 115.517 4.55417 2 -1 2 16 114.706 4.58488 6 0 -2 -16 194.839 6.49780 5 0 -2 -16 191.688 6.44911 3 0 2 16 189.505 6.50521 6 0 2 16 190.561 6.54830 2 -1 -2 -16 32.1495 2.01148 3 -1 -2 -16 24.8633 2.01793 5 1 2 16 25.0130 1.89621 6 1 2 16 26.7769 2.06256 2 -2 -2 -16 218.846 7.20292 5 -2 -2 -16 205.682 7.02385 3 2 2 16 212.473 7.08679 6 2 2 16 217.104 7.31589 2 -3 -2 -16 36.7473 2.40561 5 3 2 16 38.8053 2.37461 6 3 2 16 38.4228 2.53355 2 -4 -2 -16 17.2165 1.69644 3 -4 -2 -16 16.4296 1.69133 5 4 2 16 15.8675 1.67057 6 4 2 16 18.2253 1.93236 2 -5 -2 -16 34.8320 2.34869 5 -5 -2 -16 32.7854 2.23502 3 5 2 16 31.1155 2.27793 6 5 2 16 34.6827 2.48790 2 -6 -2 -16 61.4153 3.41264 5 -6 -2 -16 54.3819 2.95641 3 6 2 16 59.4265 3.14769 6 6 2 16 53.2526 3.45281 2 2 -3 -16 42.4641 2.47748 3 -2 3 16 43.3600 2.60696 6 1 -3 -16 9.62647 1.31296 3 -1 3 16 9.62297 1.36164 6 0 -3 -16 165.432 5.71637 5 0 -3 -16 158.732 5.70627 3 0 3 16 159.295 5.75216 2 0 3 16 161.353 5.79863 6 -1 -3 -16 14.9327 1.54958 3 -1 -3 -16 13.7707 1.53901 5 1 3 16 12.6598 1.49338 6 1 3 16 13.9350 1.60306 2 -2 -3 -16 430.380 12.7640 5 -2 -3 -16 422.884 12.7015 3 2 3 16 420.827 12.7560 6 2 3 16 422.474 12.9169 2 -3 -3 -16 53.7038 2.80040 5 3 3 16 46.9744 2.74305 6 3 3 16 47.6153 2.83694 2 -4 -3 -16 5.38843 1.12624 3 -4 -3 -16 4.99673 1.09585 5 4 3 16 4.67573 1.16713 2 4 3 16 3.37211 1.05463 6 -5 -3 -16 93.2150 4.05730 5 -5 -3 -16 96.0913 4.06985 3 5 3 16 98.8202 4.33447 2 5 3 16 97.0993 4.19806 6 -6 -3 -16 10.0002 2.18340 3 6 3 16 13.0586 2.42203 6 1 -4 -16 187.196 6.58459 3 -1 4 16 193.969 6.76179 6 0 -4 -16 6.25916 1.15033 3 0 -4 -16 5.95235 1.16356 5 0 4 16 6.10050 1.16159 2 0 4 16 7.16059 1.29117 6 -1 -4 -16 118.773 4.63984 5 -1 -4 -16 121.814 4.70354 3 1 4 16 122.330 4.82602 6 1 4 16 118.611 4.71527 2 -2 -4 -16 165.962 5.80336 5 -2 -4 -16 152.887 5.71176 3 2 4 16 158.188 5.87321 2 2 4 16 162.995 5.90441 6 -3 -4 -16 -0.8631 0.73257 5 -3 -4 -16 -0.4759 0.67304 3 3 4 16 -1.8534 0.70922 6 3 4 16 -0.4455 0.77353 2 -4 -4 -16 105.047 4.38153 3 -4 -4 -16 106.278 4.42432 5 4 4 16 111.737 4.55539 6 4 4 16 106.022 4.58994 2 -5 -4 -16 33.4274 2.31522 3 -5 -4 -16 33.4030 2.38333 5 5 4 16 32.2004 2.41962 6 5 4 16 32.2884 2.50804 2 0 -5 -16 9.98752 1.40674 3 0 5 16 10.0557 1.52778 6 -1 -5 -16 -0.2132 0.71154 3 -1 -5 -16 -0.0125 0.77026 5 1 5 16 0.24824 0.87120 2 1 5 16 0.40642 0.85483 6 -2 -5 -16 167.560 6.17410 3 -2 -5 -16 175.438 6.20577 5 2 5 16 177.386 6.36387 2 2 5 16 178.169 6.40408 6 -3 -5 -16 31.9310 2.24324 5 -3 -5 -16 29.9425 2.22425 3 3 5 16 29.6632 2.40953 2 3 5 16 29.1680 2.33525 6 -4 -5 -16 95.6158 4.13434 5 4 5 16 96.0474 4.34900 2 4 5 16 91.8413 4.24306 6 -1 -6 -16 225.349 7.50828 5 1 6 16 223.445 7.59426 2 -2 -6 -16 4.06092 1.05225 5 2 6 16 2.54991 1.05589 2 -3 -6 -16 129.941 5.33788 5 3 6 16 121.630 5.12394 2 2 2 -17 105.908 4.33618 5 -2 -2 17 103.622 4.41567 2 1 2 -17 102.126 4.13842 5 -1 -2 17 90.4658 4.16630 2 0 2 -17 24.6536 2.03015 5 0 -2 17 21.7258 2.10511 2 -1 2 -17 88.6964 3.91706 5 1 -2 17 83.6702 4.00377 2 -2 2 -17 8.43029 1.56141 5 2 -2 17 10.1941 1.70265 2 1 1 -17 108.885 4.41274 5 -1 -1 17 107.391 4.50063 2 0 1 -17 59.5637 3.08738 5 0 -1 17 64.4524 3.36888 2 -1 1 -17 50.6238 2.77961 5 1 -1 17 42.9523 2.83436 2 -2 1 -17 90.3876 4.00269 5 2 -1 17 87.8715 4.15279 2 -3 1 -17 -1.6779 0.75924 5 3 -1 17 -1.0512 0.91604 2 1 0 -17 16.3791 1.68522 5 -1 0 17 11.9198 1.54614 2 0 0 -17 179.245 6.26447 5 0 0 17 173.620 6.34472 2 -1 0 -17 138.300 5.16523 5 1 0 17 128.240 5.23661 2 -2 0 -17 12.2275 1.59338 5 2 0 17 12.7109 1.70682 2 -3 0 -17 289.058 9.19150 5 3 0 17 272.227 9.31155 2 3 0 17 281.024 9.80591 6 -4 0 -17 7.54478 2.03427 5 -4 0 -17 8.85419 1.29498 3 4 0 17 8.60963 1.28622 6 4 0 17 4.62636 1.63836 2 -5 0 -17 6.24199 1.11263 3 5 0 17 6.56623 1.23900 6 2 -1 -17 1.46601 1.10670 3 1 -1 -17 35.2499 2.31052 5 1 -1 -17 34.3713 2.17198 3 -1 1 17 33.6286 2.30172 2 -1 1 17 32.1833 2.18305 6 0 -1 -17 8.52448 1.32230 5 0 -1 -17 9.51927 1.26389 3 0 1 17 10.6809 1.33990 6 0 1 17 10.4427 1.49968 2 -1 -1 -17 198.324 6.65504 3 -1 -1 -17 206.065 6.90061 5 1 1 17 195.031 6.66563 6 1 1 17 194.084 6.94409 2 -2 -1 -17 0.36764 0.82233 5 -2 -1 -17 0.86532 0.72694 3 2 1 17 0.60699 0.89088 2 2 1 17 0.79859 0.80020 6 -3 -1 -17 243.945 8.12346 5 3 1 17 245.276 8.34514 2 3 1 17 241.890 7.96376 6 -4 -1 -17 101.227 4.10533 3 -4 -1 -17 97.4243 4.57123 5 4 1 17 98.5306 4.15804 6 4 1 17 95.0876 4.75079 2 -5 -1 -17 1.64612 0.82628 3 5 1 17 1.24166 0.90099 6 -2 2 17 3.80274 1.58211 6 1 -2 -17 12.5482 1.47516 3 -1 2 17 14.2717 1.58218 6 0 -2 -17 92.0543 3.78727 5 0 -2 -17 82.1795 3.59732 3 0 2 17 81.6541 3.69858 2 0 2 17 80.1657 3.63835 6 -1 -2 -17 1.30943 0.85395 5 -1 -2 -17 2.29619 0.84063 3 1 2 17 2.00741 0.95322 2 1 2 17 2.61484 0.92828 6 -2 -2 -17 191.039 6.56400 3 -2 -2 -17 201.624 6.78349 5 2 2 17 187.817 6.59399 6 2 2 17 187.809 6.79424 2 -3 -2 -17 290.782 9.38128 5 -3 -2 -17 288.878 9.16970 3 3 2 17 289.476 9.29031 6 3 2 17 291.310 9.56666 2 -4 -2 -17 -0.4746 0.78982 3 -4 -2 -17 0.49620 0.97338 5 4 2 17 -0.7850 0.93120 2 4 2 17 -0.9801 0.73399 6 -5 -2 -17 201.458 8.10135 3 5 2 17 216.265 9.05272 6 0 -3 -17 1.48418 0.83581 5 0 -3 -17 -0.1778 0.65301 3 0 3 17 0.63231 0.82472 6 0 3 17 0.55321 0.80595 2 -1 -3 -17 0.50054 0.76849 3 -1 -3 -17 0.49430 0.77300 5 1 3 17 1.35841 0.82631 6 1 3 17 0.38977 0.79435 2 -2 -3 -17 16.1356 1.73518 5 -2 -3 -17 14.8991 1.61059 3 2 3 17 17.6507 1.81542 6 2 3 17 12.1213 1.64402 2 -3 -3 -17 159.609 5.87732 3 -3 -3 -17 169.653 6.06734 5 3 3 17 160.417 5.98717 6 3 3 17 171.531 6.25920 2 -4 -3 -17 0.07203 0.82347 3 4 3 17 -0.5924 0.89992 6 -1 -4 -17 12.0387 1.49595 5 1 4 17 10.3600 1.47688 2 -2 -4 -17 297.967 9.39911 5 -2 -4 -17 267.996 10.0305 3 2 4 17 300.453 9.55751 2 2 4 17 302.101 11.3679 6 -3 -4 -17 8.81331 2.16197 5 3 4 17 10.3390 2.31426 2 -1 -5 -17 108.363 4.44036 5 1 5 17 106.453 4.55779 2 -1 -1 -18 49.9950 2.75199 3 -2 -1 -18 2.17208 0.87736 3 2 1 18 3.16675 0.96918 6 -3 -1 -18 47.4566 2.71727 3 3 1 18 41.6237 2.58982 6 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.6539 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71071 7.843 8.769 12.305 86.374 81.251 81.088 ) ; _shelx_hkl_checksum 39766 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 C1 C -0.35025(13) 0.75735(11) 0.33270(8) 0.01558(17) Uani 1 1 d . . C2 C -0.20045(13) 0.81652(11) 0.30147(8) 0.01581(17) Uani 1 1 d . . C3 C -0.76069(14) 0.63359(13) 0.54031(9) 0.0210(2) Uani 1 1 d . . H3A H -0.8269 0.7328 0.5646 0.032 Uiso 1 1 calc R U H3B H -0.7017 0.5821 0.6005 0.032 Uiso 1 1 calc R U H3C H -0.8404 0.5680 0.5197 0.032 Uiso 1 1 calc R U C4 C -0.62782(13) 0.66097(11) 0.44253(8) 0.01645(18) Uani 1 1 d . . C5 C -0.62311(13) 0.61866(11) 0.33909(8) 0.01636(18) Uani 1 1 d . . C6 C -0.74742(15) 0.53173(13) 0.29590(10) 0.0215(2) Uani 1 1 d . . H6A H -0.8107 0.5988 0.2437 0.032 Uiso 1 1 calc R U H6B H -0.8305 0.4989 0.3575 0.032 Uiso 1 1 calc R U H6C H -0.6823 0.4406 0.2583 0.032 Uiso 1 1 calc R U C7 C 0.19315(13) 1.04781(12) 0.29954(8) 0.01679(18) Uani 1 1 d . . H7 H 0.2239 1.0887 0.3626 0.020 Uiso 1 1 calc R U C8 C 0.05919(13) 0.96434(11) 0.29791(8) 0.01561(17) Uani 1 1 d . . C9 C 0.05947(13) 0.92558(11) 0.18749(8) 0.01494(17) Uani 1 1 d . . C10 C 0.19364(13) 0.98693(11) 0.12294(8) 0.01569(17) Uani 1 1 d . . H10 H 0.2247 0.9797 0.0453 0.019 Uiso 1 1 calc R U C11 C 0.41977(12) 1.14124(11) 0.15978(8) 0.01481(17) Uani 1 1 d . . C12 C 0.54490(13) 1.13693(11) 0.22922(8) 0.01647(18) Uani 1 1 d . . H12 H 0.5344 1.0783 0.2971 0.020 Uiso 1 1 calc R U C13 C 0.68547(13) 1.21762(11) 0.20036(8) 0.01663(18) Uani 1 1 d . . H13 H 0.7705 1.2144 0.2484 0.020 Uiso 1 1 calc R U C14 C 0.70113(13) 1.30308(11) 0.10081(8) 0.01570(17) Uani 1 1 d . . C15 C 0.57606(13) 1.30605(12) 0.03074(8) 0.01820(18) Uani 1 1 d . . H15 H 0.5873 1.3634 -0.0376 0.022 Uiso 1 1 calc R U C16 C 0.43561(13) 1.22623(12) 0.05981(8) 0.01767(18) Uani 1 1 d . . H16 H 0.3505 1.2294 0.0119 0.021 Uiso 1 1 calc R U C17 C 0.96191(14) 1.38741(13) 0.13557(10) 0.0212(2) Uani 1 1 d . . H17A H 1.0155 1.2813 0.1514 0.032 Uiso 1 1 calc R U H17B H 0.9060 1.4349 0.2047 0.032 Uiso 1 1 calc R U H17C H 1.0519 1.4474 0.0996 0.032 Uiso 1 1 calc R U N1 N 0.27471(11) 1.06104(10) 0.19225(7) 0.01489(15) Uani 1 1 d . . O1 O 0.83423(10) 1.38549(9) 0.06424(6) 0.02066(15) Uani 1 1 d . . S1 S -0.46206(3) 0.76359(3) 0.46765(2) 0.01810(7) Uani 1 1 d . . S2 S -0.45207(3) 0.67022(3) 0.24071(2) 0.01838(7) Uani 1 1 d . . S3 S -0.10035(4) 0.90161(3) 0.39741(2) 0.02011(7) Uani 1 1 d . . S4 S -0.09602(3) 0.81405(3) 0.16340(2) 0.01699(7) Uani 1 1 d . . 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 C1 0.0182(4) 0.0156(4) 0.0137(4) 0.0007(3) -0.0034(3) -0.0045(3) C2 0.0178(4) 0.0162(4) 0.0143(4) 0.0005(3) -0.0036(3) -0.0044(3) C3 0.0196(5) 0.0239(5) 0.0189(5) -0.0002(4) 0.0012(4) -0.0051(4) C4 0.0163(4) 0.0166(4) 0.0169(4) 0.0003(3) -0.0024(3) -0.0042(3) C5 0.0161(4) 0.0163(4) 0.0173(4) 0.0003(3) -0.0032(3) -0.0038(3) C6 0.0201(5) 0.0230(5) 0.0235(5) -0.0031(4) -0.0054(4) -0.0068(4) C7 0.0175(4) 0.0196(4) 0.0141(4) -0.0009(3) -0.0019(3) -0.0055(3) C8 0.0164(4) 0.0176(4) 0.0132(4) 0.0002(3) -0.0019(3) -0.0041(3) C9 0.0156(4) 0.0151(4) 0.0147(4) -0.0015(3) -0.0021(3) -0.0035(3) C10 0.0170(4) 0.0162(4) 0.0143(4) -0.0018(3) -0.0021(3) -0.0035(3) C11 0.0143(4) 0.0141(4) 0.0160(4) -0.0012(3) -0.0010(3) -0.0028(3) C12 0.0169(4) 0.0152(4) 0.0175(4) 0.0019(3) -0.0039(3) -0.0027(3) C13 0.0158(4) 0.0165(4) 0.0183(4) -0.0001(3) -0.0041(3) -0.0030(3) C14 0.0151(4) 0.0154(4) 0.0162(4) -0.0022(3) 0.0005(3) -0.0031(3) C15 0.0192(4) 0.0221(5) 0.0137(4) 0.0002(3) -0.0014(3) -0.0058(4) C16 0.0172(4) 0.0226(5) 0.0141(4) -0.0003(3) -0.0031(3) -0.0050(3) C17 0.0164(4) 0.0223(5) 0.0264(5) 0.0011(4) -0.0042(4) -0.0067(4) N1 0.0145(3) 0.0162(4) 0.0144(4) -0.0011(3) -0.0016(3) -0.0041(3) O1 0.0185(3) 0.0266(4) 0.0186(3) 0.0007(3) -0.0015(3) -0.0104(3) S1 0.02133(12) 0.02107(13) 0.01360(12) -0.00122(9) -0.00183(9) -0.00886(9) S2 0.02091(12) 0.02289(13) 0.01331(12) -0.00084(9) -0.00292(9) -0.00887(9) S3 0.02199(13) 0.02829(14) 0.01254(12) -0.00068(9) -0.00139(9) -0.01259(10) S4 0.01923(12) 0.01938(12) 0.01394(11) -0.00186(8) -0.00200(9) -0.00766(9) 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 C2 C1 S2 122.69(8) C2 C1 S1 123.34(8) S2 C1 S1 113.96(6) C1 C2 S4 121.89(8) C1 C2 S3 121.28(8) S4 C2 S3 116.83(6) C4 C3 H3A 109.5 C4 C3 H3B 109.5 H3A C3 H3B 109.5 C4 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 C5 C4 C3 127.34(9) C5 C4 S1 116.99(8) C3 C4 S1 115.67(8) C4 C5 C6 127.69(10) C4 C5 S2 117.01(8) C6 C5 S2 115.30(8) C5 C6 H6A 109.5 C5 C6 H6B 109.5 H6A C6 H6B 109.5 C5 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C8 C7 N1 107.04(9) C8 C7 H7 126.5 N1 C7 H7 126.5 C7 C8 C9 108.11(9) C7 C8 S3 134.65(8) C9 C8 S3 117.23(7) C10 C9 C8 107.73(9) C10 C9 S4 135.02(8) C8 C9 S4 117.23(7) C9 C10 N1 107.09(9) C9 C10 H10 126.5 N1 C10 H10 126.5 C12 C11 C16 119.80(9) C12 C11 N1 119.64(9) C16 C11 N1 120.54(9) C11 C12 C13 120.60(9) C11 C12 H12 119.7 C13 C12 H12 119.7 C12 C13 C14 119.69(9) C12 C13 H13 120.2 C14 C13 H13 120.2 O1 C14 C13 124.45(9) O1 C14 C15 115.95(9) C13 C14 C15 119.59(9) C16 C15 C14 120.68(9) C16 C15 H15 119.7 C14 C15 H15 119.7 C15 C16 C11 119.64(9) C15 C16 H16 120.2 C11 C16 H16 120.2 O1 C17 H17A 109.5 O1 C17 H17B 109.5 H17A C17 H17B 109.5 O1 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C7 N1 C10 110.02(8) C7 N1 C11 124.04(8) C10 N1 C11 125.94(8) C14 O1 C17 117.10(8) C1 S1 C4 95.84(5) C1 S2 C5 96.08(5) C8 S3 C2 94.25(5) C9 S4 C2 94.07(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.3504(15) C1 S2 1.7494(10) C1 S1 1.7525(11) C2 S4 1.7666(11) C2 S3 1.7677(10) C3 C4 1.4989(14) C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C4 C5 1.3375(14) C4 S1 1.7634(11) C5 C6 1.4988(14) C5 S2 1.7582(11) C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 C8 1.3727(14) C7 N1 1.3801(13) C7 H7 0.9500 C8 C9 1.4163(14) C8 S3 1.7395(11) C9 C10 1.3761(14) C9 S4 1.7441(10) C10 N1 1.3811(13) C10 H10 0.9500 C11 C12 1.3881(14) C11 C16 1.3936(14) C11 N1 1.4220(13) C12 C13 1.3902(14) C12 H12 0.9500 C13 C14 1.3913(14) C13 H13 0.9500 C14 O1 1.3651(12) C14 C15 1.3947(14) C15 C16 1.3849(14) C15 H15 0.9500 C16 H16 0.9500 C17 O1 1.4282(13) C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 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 S2 C1 C2 S4 1.19(13) S1 C1 C2 S4 -177.66(5) S2 C1 C2 S3 -179.24(5) S1 C1 C2 S3 1.90(13) C3 C4 C5 C6 -1.00(18) S1 C4 C5 C6 -179.80(8) C3 C4 C5 S2 178.89(8) S1 C4 C5 S2 0.08(11) N1 C7 C8 C9 0.17(11) N1 C7 C8 S3 -179.55(9) C7 C8 C9 C10 -0.31(11) S3 C8 C9 C10 179.46(7) C7 C8 C9 S4 178.34(7) S3 C8 C9 S4 -1.88(11) C8 C9 C10 N1 0.33(11) S4 C9 C10 N1 -177.98(8) C16 C11 C12 C13 0.47(15) N1 C11 C12 C13 -178.40(9) C11 C12 C13 C14 -0.19(15) C12 C13 C14 O1 -179.55(9) C12 C13 C14 C15 -0.40(15) O1 C14 C15 C16 179.94(9) C13 C14 C15 C16 0.72(15) C14 C15 C16 C11 -0.44(16) C12 C11 C16 C15 -0.15(15) N1 C11 C16 C15 178.70(9) C8 C7 N1 C10 0.03(11) C8 C7 N1 C11 179.46(9) C9 C10 N1 C7 -0.23(11) C9 C10 N1 C11 -179.64(9) C12 C11 N1 C7 35.94(14) C16 C11 N1 C7 -142.92(10) C12 C11 N1 C10 -144.73(10) C16 C11 N1 C10 36.41(14) C13 C14 O1 C17 -2.26(14) C15 C14 O1 C17 178.56(9) C2 C1 S1 C4 -177.68(9) S2 C1 S1 C4 3.37(6) C5 C4 S1 C1 -2.11(9) C3 C4 S1 C1 178.94(8) C2 C1 S2 C5 177.70(9) S1 C1 S2 C5 -3.34(6) C4 C5 S2 C1 1.99(9) C6 C5 S2 C1 -178.10(8) C7 C8 S3 C2 177.53(11) C9 C8 S3 C2 -2.17(9) C1 C2 S3 C8 -174.04(9) S4 C2 S3 C8 5.55(7) C10 C9 S4 C2 -177.00(11) C8 C9 S4 C2 4.81(8) C1 C2 S4 C9 173.26(9) S3 C2 S4 C9 -6.32(6)