#------------------------------------------------------------------------------ #$Date: 2021-07-10 07:41:05 +0300 (Sat, 10 Jul 2021) $ #$Revision: 267456 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243863.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_2243863 loop_ _publ_author_name 'Purandara, H.' 'Foro, Sabine' 'Thimme Gowda, B.' _publ_section_title ; Crystal structures of three N-acylhydrazone isomers ; _journal_coeditor_code MW2177 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 780 _journal_page_last 784 _journal_paper_doi 10.1107/S2056989021006885 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C15 H13 Cl2 N3 O3 S' _chemical_formula_moiety 'C15 H13 Cl2 N3 O3 S' _chemical_formula_sum 'C15 H13 Cl2 N3 O3 S' _chemical_formula_weight 386.24 _chemical_name_systematic (E)-4-Chloro-N-{2-[2-(2-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide _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 _audit_creation_method SHELXL2014/6 _cell_angle_alpha 85.510(10) _cell_angle_beta 76.920(10) _cell_angle_gamma 81.040(10) _cell_formula_units_Z 2 _cell_length_a 7.7426(7) _cell_length_b 10.4290(10) _cell_length_c 10.9340(10) _cell_measurement_reflns_used 2012 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.75 _cell_measurement_theta_min 2.82 _cell_volume 848.64(14) _computing_cell_refinement ; CrysAlis RED (Oxford Diffraction, 2009) ; _computing_data_collection ; CrysAlis CCD (Oxford Diffraction, 2009) ; _computing_data_reduction ; CrysAlis RED (Oxford Diffraction, 2009) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; SHELXL2014/6 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL2014/6 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS2013/1 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur with Sapphire CCD ; _diffrn_measurement_method ; Rotation method data acquisition using omega scans. ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5699 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 2.815 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.524 _exptl_absorpt_correction_T_max 0.949 _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis RED; Oxford Diffraction, 2009) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.512 _exptl_crystal_description prism _exptl_crystal_F_000 396 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.240 _refine_diff_density_min -0.290 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 3417 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0788 _refine_ls_R_factor_gt 0.0460 _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^)+(0.0321P)^2^+0.3938P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.1023 _reflns_number_gt 2359 _reflns_number_total 3417 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file mw2177sup1.cif _cod_data_source_block I _cod_database_code 2243863 _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_min 0.787 _shelx_estimated_absorpt_t_max 0.949 _shelx_hkl_file ; 0 0 -2 7615.78 88.0255 5 0 0 3 38902.0 200.167 6 0 0 -3 39054.5 242.087 5 0 0 -4 297.141 23.7122 1 0 0 -4 289.452 33.0705 5 0 0 4 314.929 24.8599 6 0 0 -5 4518.49 109.580 5 0 0 -5 4572.01 87.2433 1 0 0 5 4635.46 90.5543 6 0 0 6 164.872 24.8635 6 0 0 -6 167.925 25.0723 1 0 0 -6 140.709 33.4432 5 0 0 -7 7.70920 29.1601 5 0 0 7 20.5963 23.5100 6 0 0 -7 20.4814 21.7963 1 0 0 -8 1577.29 88.4037 5 0 0 8 1688.75 73.1157 6 0 0 -9 43.8671 36.8270 5 0 0 -10 555.433 66.0457 5 0 0 -11-16.5880 44.4796 5 0 0 -12 32.8547 50.0504 5 0 0 -13 105.509 66.0992 5 0 1 -13-26.6010 51.3923 5 0 1 -12 259.096 63.9537 5 0 1 -11 14.8581 43.4402 5 0 1 -10 123.414 50.3161 5 0 1 -9 43.0323 38.8077 5 0 1 -8 116.176 39.4114 5 0 -1 7 1738.14 67.9095 6 0 1 -7 1587.16 84.1111 5 0 1 -6 18914.9 250.827 5 0 -1 6 19449.1 203.136 6 0 -1 5 6373.53 107.948 6 0 1 -5 6219.79 131.355 5 0 1 -4 14180.4 175.361 5 0 -1 4 14761.4 144.321 6 0 -1 3 374178. 640.174 6 0 1 -3 367309. 781.679 5 0 1 -2 1794.67 48.8077 5 0 1 -1 3759.44 54.8840 5 0 1 2 5198.43 69.6408 6 0 -1 -2 5201.92 73.3194 5 0 -1 -3 2228.98 60.1592 5 0 -1 -3 2220.71 46.7755 1 0 1 3 2218.24 53.3558 6 0 1 4 349.895 27.7661 6 0 -1 -4 325.100 24.6061 1 0 -1 -4 347.551 31.5433 5 0 -1 -5 697.453 36.1255 1 0 1 5 695.196 39.5795 6 0 -1 -5 589.436 43.2829 5 0 -1 -6 1242.32 65.8080 5 0 1 6 1293.40 56.0764 6 0 -1 -6 1328.67 52.1376 1 0 -1 -7-6.27736 32.5765 5 0 1 7-12.8471 26.1018 6 0 -1 -7-35.3680 26.5632 1 0 1 8-13.3773 27.3654 6 0 -1 -8-33.4607 40.4430 5 0 -1 -9 78.4779 41.8365 5 0 -1 -10 366.900 56.8511 5 0 -1 -11 34.6608 48.3688 5 0 -1 -12-110.592 51.8959 5 0 -1 -13-38.2274 55.6464 5 0 2 -13 92.1479 56.4471 5 0 2 -12 55.1195 47.7602 5 0 2 -11-32.8257 51.7100 5 0 2 -10 1589.45 105.787 5 0 2 -9 1366.96 93.7020 5 0 2 -8 218.334 49.9597 5 0 2 -7 3573.47 125.589 5 0 -2 7 3452.16 97.4149 6 0 2 -6 13213.2 214.455 5 0 -2 6 13705.8 175.495 6 0 2 -5-6.59026 25.4646 5 0 -2 5 13.0094 20.3379 6 0 2 -4-11.3923 28.8771 5 0 2 -3 10675.5 148.417 5 0 2 -2 35254.1 208.175 6 0 2 -2 34540.5 233.286 5 0 2 -1 89295.6 263.705 2 0 2 -1 92236.5 320.277 6 0 2 0 26000.4 146.512 2 0 2 0 26606.5 169.629 6 0 2 1 316.994 24.9351 6 0 2 2 14636.7 136.819 6 0 -2 -2 13934.5 140.834 5 0 -2 -3 1920.42 58.4664 5 0 2 3 1860.35 55.9136 6 0 -2 -4 926.654 47.3931 5 0 2 4 914.857 45.6440 6 0 -2 -4 949.501 38.8268 1 0 2 5 915.728 47.7299 6 0 -2 -5 895.076 40.8281 1 0 -2 -5 845.997 51.1942 5 0 -2 -6 2199.52 84.1628 5 0 -2 -6 2282.07 68.8993 1 0 2 6 2348.93 79.7929 6 0 -2 -7 609.528 42.7521 1 0 2 7 552.641 47.4848 6 0 -2 -7 579.155 54.2512 5 0 2 8 1140.26 67.4138 6 0 -2 -8 1187.75 78.0990 5 0 -2 -9 643.159 66.8703 5 0 -2 -10 48.1438 41.1406 5 0 -2 -11 157.978 53.5095 5 0 -2 -12 412.064 71.0984 5 0 -2 -13 152.963 63.2747 5 0 3 -12 49.9238 44.6247 5 0 3 -11 163.369 57.4665 5 0 3 -10-34.9705 51.0386 5 0 3 -9 694.501 77.1169 5 0 3 -8 1188.69 87.1643 5 0 3 -7 1244.57 80.1803 5 0 -3 7 1237.79 62.8057 6 0 3 -6 17.2557 29.9726 5 0 -3 6-22.9044 24.7301 6 0 3 -5 11118.8 190.000 5 0 3 -4 70031.8 442.729 5 0 3 -3 1360.49 61.6683 5 0 3 -2 192.993 21.4239 2 0 3 -2 220.249 29.7842 6 0 3 -2 159.543 29.3707 5 0 3 -1 5468.99 80.1489 2 0 3 -1 5595.14 99.7128 6 0 3 0 6020.63 85.8164 2 0 3 0 6091.75 103.283 6 0 3 1 33786.0 214.700 2 0 3 1 33432.6 240.448 6 0 3 2 1073.03 49.8212 6 0 3 3 6820.17 118.424 6 0 -3 -3 6800.52 116.836 5 0 3 4 8814.65 140.728 6 0 -3 -4 8976.21 143.760 5 0 3 5 93.5968 26.4114 6 0 -3 -5 102.098 29.3408 5 0 3 6 618.455 47.3667 6 0 -3 -6 707.183 54.9207 5 0 -3 -7 130.655 38.2255 5 0 3 7 169.699 34.7506 6 0 -3 -8 699.081 64.6048 5 0 3 8 731.707 58.3746 6 0 -3 -9 97.3380 40.5299 5 0 -3 -10 287.031 54.7793 5 0 -3 -11 512.952 69.1837 5 0 -3 -12-49.1973 43.5787 5 0 -3 -13 26.7304 40.1903 5 0 4 -12 400.345 76.1026 5 0 4 -11-21.4967 55.8076 5 0 4 -10 418.679 66.8346 5 0 4 -9-66.9869 43.0120 5 0 4 -8 24.1315 47.9156 5 0 -4 7 7015.17 150.901 6 0 4 -7 7162.20 188.206 5 0 4 -6 1149.95 75.2769 5 0 4 -5 79.9148 37.6801 5 0 4 -4 261.477 39.6310 5 0 4 -3 786.982 41.0404 2 0 4 -3 789.183 52.9077 5 0 4 -3 790.095 51.2514 6 0 4 -2 14735.9 195.385 5 0 4 -2 15111.8 190.498 6 0 4 -2 14891.0 151.048 2 0 4 -1 5829.08 94.4655 2 0 4 -1 6013.79 119.519 6 0 4 0 9979.12 152.464 6 0 4 0 9799.39 126.346 2 0 4 1 3676.83 82.5584 2 0 4 1 3703.17 94.8621 6 0 4 2 6952.65 131.200 6 0 4 2 7051.62 121.773 2 0 4 3 166.002 31.7456 6 0 4 4 181.794 33.7351 6 0 -4 -4 201.439 31.7090 5 0 -4 -5 4507.54 120.625 5 0 4 5 4321.40 116.336 6 0 4 6 2533.82 94.3797 6 0 -4 -6 2636.21 98.5953 5 0 -4 -7 2352.35 101.533 5 0 4 7 2389.61 96.5444 6 0 4 8 516.852 56.1887 6 0 -4 -8 472.892 55.7495 5 0 -4 -9 434.257 57.5619 5 0 4 9 515.615 60.4962 6 0 -4 -10 48.7176 40.7232 5 0 -4 -11-25.9084 44.1303 5 0 -4 -12-66.9970 41.7815 5 0 5 -12-131.013 58.8437 5 0 5 -11 29.3292 48.8434 5 0 5 -10 26.3123 47.4751 5 0 5 -9 52.8266 44.6057 5 0 5 -8-12.4446 48.8583 5 0 5 -7 108.490 48.2440 5 0 5 -6 2224.49 109.615 5 0 5 -5 45.9358 33.0863 5 0 5 -4 3361.14 106.613 6 0 5 -4 3542.78 118.481 5 0 5 -3 4163.50 93.4498 2 0 5 -3 4287.61 117.713 6 0 5 -3 4216.96 123.814 5 0 5 -2 8.19423 30.6882 6 0 5 -2-5.39522 20.6727 2 0 5 -1 1036.06 48.1013 2 0 5 -1 1061.49 61.7701 6 0 5 0 6218.08 112.821 2 0 5 0 6386.59 138.613 6 0 5 1 10267.4 150.606 2 0 5 1 10204.5 173.012 6 0 5 2 8383.50 145.001 2 0 5 2 8115.09 158.265 6 0 5 3 18823.5 245.733 6 0 5 3 18917.7 229.966 2 0 5 4 14386.9 221.642 6 0 5 5-1.73735 32.5282 6 0 -5 -5-19.9198 28.2079 5 0 -5 -6 241.815 43.4823 5 0 5 6 247.476 46.8044 6 0 5 7 22.2378 35.6560 6 0 -5 -7-10.5174 36.9464 5 0 5 8-1.16953 39.2044 6 0 -5 -8-20.6697 38.4449 5 0 5 9 3025.71 126.497 6 0 -5 -9 3033.38 131.985 5 0 -5 -10 53.5709 44.8841 5 0 -5 -11 191.918 53.9159 5 0 -5 -12 266.756 60.5903 5 0 6 -11 46.3388 55.1591 5 0 6 -10-40.9506 46.3870 5 0 6 -9 385.445 71.1672 5 0 6 -8 489.948 69.3271 5 0 6 -7-44.3411 50.6592 5 0 6 -6 172.761 47.0172 5 0 6 -5 82.8156 47.8387 5 0 6 -4 54.8861 39.2840 6 0 6 -4 26.9432 28.0595 2 0 6 -4 23.8576 40.5073 5 0 6 -3 11596.0 217.571 5 0 6 -3 11814.7 210.995 6 0 6 -3 11708.0 166.394 2 0 6 -2 1800.49 86.3939 6 0 6 -2 1837.30 68.7828 2 0 6 -1 8459.00 140.076 2 0 6 -1 8613.99 176.389 6 0 6 0 14204.5 225.305 6 0 6 0 13708.2 182.640 2 0 6 1 932.870 55.7964 2 0 6 1 918.939 65.4733 6 0 6 2 4.97391 36.4078 6 0 6 2-18.4351 29.8615 2 0 6 3 7812.17 173.560 6 0 6 3 8000.74 162.925 2 0 6 4 423.250 49.4071 2 0 6 4 444.537 54.0941 6 0 6 5 1717.01 91.7963 6 0 6 6 3047.82 123.293 6 0 -6 -7 2236.19 106.617 5 0 6 7 2220.47 112.673 6 0 6 8 85.9917 44.3890 6 0 -6 -8 126.095 44.0363 5 0 6 9 114.431 50.4655 6 0 -6 -9 77.8140 39.0699 5 0 -6 -10-44.3104 37.6179 5 0 -6 -11-86.4455 45.6671 5 0 -6 -12-92.0735 42.5967 5 0 7 -10 103.766 61.2491 5 0 7 -9 92.4366 53.5248 5 0 7 -8-18.8203 42.9462 5 0 7 -7 323.648 61.4606 5 0 7 -6 4437.08 165.442 5 0 7 -5 183.087 54.0643 5 0 7 -4 2634.45 116.034 6 0 7 -4 2596.05 119.745 5 0 7 -3 1366.26 88.0739 6 0 7 -3 1430.03 89.7067 5 0 7 -2 47.4494 32.6780 2 0 7 -2 19.4966 40.9849 6 0 7 -1 1663.79 92.9841 6 0 7 -1 1703.39 73.2834 2 0 7 0 1164.73 63.7509 2 0 7 0 1190.41 82.6080 6 0 7 1 1041.88 74.4282 6 0 7 1 1102.00 64.2336 2 0 7 2 2180.21 103.895 6 0 7 2 2143.66 89.7989 2 0 7 3 2052.53 102.789 6 0 7 3 2091.19 93.5530 2 0 7 4 3616.71 125.040 2 0 7 4 3547.16 135.194 6 0 7 5 94.1221 44.7781 2 0 7 5 105.000 49.4960 6 0 7 6 226.852 54.4173 2 0 7 6 210.554 56.0252 6 0 7 7 779.283 77.6422 6 0 7 8 182.637 54.5765 6 0 -7 -9 273.307 54.3471 5 0 7 9 311.349 63.5702 6 0 -7 -10 8.59276 41.3282 5 0 -7 -11 467.158 70.7432 5 0 8 -10 212.937 70.5711 5 0 8 -9 225.769 66.3482 5 0 8 -8 7.40159 48.2871 5 0 8 -7 94.7867 52.3613 5 0 8 -6 28.0725 51.5755 5 0 8 -5 300.952 59.0390 5 0 8 -4 423.277 65.3283 6 0 8 -4 520.231 69.6411 5 0 8 -3 446.011 59.9078 5 0 8 -3 532.087 70.4314 6 0 8 -2 650.178 72.6473 6 0 8 -1-13.5753 42.1267 6 0 8 0 3090.09 132.957 6 0 8 0 3158.36 106.257 2 0 8 1 313.426 46.7719 2 0 8 1 348.576 60.3049 6 0 8 2 27.8024 52.3738 6 0 8 2-37.9579 40.9546 2 0 8 3 3173.88 137.387 6 0 8 3 3341.67 123.709 2 0 8 4 1139.48 91.1324 6 0 8 4 1220.70 82.8036 2 0 8 5 3486.50 143.661 6 0 8 5 3603.14 138.663 2 0 8 6 9.08240 49.3734 2 0 8 6 88.1733 51.0462 6 0 8 7 897.636 86.3603 6 0 8 7 801.836 80.6475 2 0 8 8 1659.34 114.133 6 0 8 8 1576.70 113.627 2 0 8 9 25.8657 56.9409 2 0 8 9 82.4324 59.1408 6 0 8 10 169.660 72.1798 2 0 9 -9-39.0796 57.0066 5 0 9 -8 136.773 67.9947 5 0 9 -7 161.646 67.9244 5 0 9 -6 206.303 60.0686 5 0 9 -5 142.439 53.6824 6 0 9 -5 78.9963 48.0774 5 0 9 -4 455.494 69.5108 5 0 9 -4 365.878 67.5867 6 0 9 -3 25.9554 49.9801 6 0 9 -3-22.0067 44.0972 5 0 9 -2 1294.54 99.0755 6 0 9 -1 505.078 73.4813 6 0 9 0 1222.64 96.4332 6 0 9 1 663.736 81.1466 6 0 9 2 3041.75 120.415 2 0 9 2 2916.15 140.779 6 0 9 3 2433.49 129.458 6 0 9 3 2434.06 114.339 2 0 9 4 2443.78 129.421 6 0 9 4 2550.20 120.187 2 0 9 5 1179.28 90.2453 2 0 9 5 1140.49 99.1202 6 0 9 6 45.7718 49.1579 2 0 9 6-4.30309 51.7321 6 0 9 7-0.83427 49.8915 6 0 9 7 74.7247 57.6722 2 0 9 8 172.556 64.9211 6 0 9 8 85.3749 55.5030 2 0 9 9 241.718 75.3536 6 0 9 9 66.4036 65.3045 2 0 9 10-123.724 80.4735 2 0 9 10 97.6057 68.3727 6 0 10 -7-122.267 68.9847 5 0 10 -6 77.6667 66.9374 5 0 10 -5-60.9579 60.1228 6 0 10 -4 193.491 61.5384 5 0 10 -4 91.5015 57.4799 6 0 10 -3 155.926 65.0951 6 0 10 -3 83.7365 55.6890 5 0 10 -2 2355.89 133.556 6 0 10 -1 220.482 66.7975 6 0 10 0 1225.96 102.585 6 0 10 1 542.483 77.1802 6 0 10 2 1785.44 120.484 6 0 10 3 1870.37 124.072 6 0 10 4 44.8809 60.0655 6 0 10 4 8.01491 48.5815 2 0 10 5 1142.68 97.4874 2 0 10 5 1075.11 104.202 6 0 10 6 98.2827 62.9084 6 0 10 6 58.9919 49.5470 2 0 10 7 125.649 57.1939 6 0 10 7 205.510 58.6434 2 0 10 8-8.44467 64.6147 6 0 10 8 88.7177 62.8298 2 0 10 9 241.372 82.3462 2 0 10 9-87.1005 62.8894 6 0 11 -6 211.971 76.4770 5 0 11 -5 126.810 63.8557 5 0 11 -4-0.14875 60.7231 6 0 11 -4 94.5794 61.8489 5 0 11 -3 113.600 62.6699 6 0 11 -3-2.07487 56.9001 5 0 11 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53.3248 6 3 2 -2 4.34791 26.9013 2 3 2 -2 31.5906 19.3127 5 -3 -2 2 52.5962 28.1685 6 -3 -2 2 20.5490 19.5661 4 3 2 -1 193.789 19.7861 5 3 2 -1 181.431 30.3721 2 -3 -2 1 211.986 29.4364 6 -3 -2 1 173.043 25.7084 4 -3 -2 0 6090.73 102.578 1 -3 -2 0 6146.12 116.604 4 3 2 0 6090.47 116.406 2 3 2 0 6230.22 76.6470 5 3 2 1 456.917 37.2806 2 -3 -2 -1 535.234 37.9986 1 -3 -2 -2 807.270 46.1439 1 3 2 2 757.620 45.6826 2 -3 -2 -3 224.363 22.6009 5 -3 -2 -3 214.241 31.5387 1 3 2 3 182.197 29.9897 2 -3 -2 -4 2137.20 64.5728 5 -3 -2 -4 2010.67 78.9326 1 3 2 4 2187.86 76.1228 2 -3 -2 -5 16314.2 195.108 5 -3 -2 -5 15951.1 224.629 1 3 2 5 16527.0 208.827 2 3 2 5 16024.3 142.648 6 -3 -2 -6 6832.42 140.104 5 -3 -2 -6 7090.43 158.752 1 3 2 6 6860.16 146.157 2 -3 -2 -7 460.127 47.5505 5 -3 -2 -7 473.879 53.4496 1 3 2 7 486.256 50.4771 2 -3 -2 -8 930.601 69.0065 5 -3 -2 -8 1073.68 74.8720 1 3 2 8 1232.69 77.6871 2 -3 -2 -9 353.690 54.6454 5 -3 -2 -9 370.217 53.3242 1 -3 -2 -10 50.4767 32.0660 5 -3 -2 -10 26.4664 39.2156 1 -3 -2 -11 18.8781 43.2672 1 -3 -2 -11-28.2118 45.6710 5 -3 -2 -12-5.59770 46.0970 5 -3 -2 -13 35.8808 39.3146 5 3 3 -12 195.311 59.6892 5 3 3 -11 31.0464 45.6286 5 3 3 -10-44.0667 49.8822 5 -3 -3 10 13.1700 37.5485 6 3 3 -9 26.6610 44.1264 5 -3 -3 9 37.8161 38.1657 6 3 3 -8 598.307 66.9331 5 -3 -3 8 664.943 71.0466 6 3 3 -7 1332.87 83.6547 5 -3 -3 7 1171.37 84.3205 6 3 3 -6 440.483 53.1760 5 -3 -3 6 407.103 53.7402 6 3 3 -5 355.618 43.2962 5 -3 -3 5 351.485 46.7574 6 3 3 -4 4201.51 112.530 5 -3 -3 4 4106.08 125.639 6 3 3 -3 1323.94 60.7155 5 -3 -3 3 1356.44 71.6503 6 3 3 -2 2263.29 70.3626 5 -3 -3 2 2263.88 72.1142 4 3 3 -2 2197.54 84.7080 2 3 3 -1 1432.60 52.3156 5 -3 -3 1 1336.76 56.0266 4 3 3 -1 1365.92 65.0255 2 -3 -3 0 726.345 43.0677 4 3 3 0 752.518 50.4131 2 3 3 1 31294.4 279.258 2 3 3 2 19623.9 220.261 2 -3 -3 -2 19547.5 214.472 1 3 3 3 6988.57 136.681 2 -3 -3 -3 6974.34 137.178 1 3 3 3 6610.26 117.391 6 -3 -3 -4 1653.69 61.8724 5 3 3 4 1766.77 75.1406 2 -3 -3 -4 1737.11 74.4968 1 3 3 4 1746.32 61.7159 6 -3 -3 -5 710.822 45.2780 5 3 3 5 647.770 51.8445 2 -3 -3 -5 628.650 51.3833 1 3 3 5 654.392 41.0437 6 -3 -3 -6 124.621 30.8563 5 -3 -3 -6 114.808 34.6626 1 3 3 6 170.342 39.3798 2 -3 -3 -7 189.967 35.4930 5 -3 -3 -7 176.670 41.1378 1 3 3 7 222.065 45.7415 2 -3 -3 -8 1331.39 79.7826 5 3 3 8 1286.17 84.2321 2 -3 -3 -8 1286.80 80.2405 1 -3 -3 -9 1162.39 82.4206 5 3 3 9 1313.77 86.9571 2 -3 -3 -9 1219.27 81.7964 1 -3 -3 -10-10.0050 40.1610 1 -3 -3 -10 11.7262 38.8653 5 -3 -3 -11 219.796 51.2003 1 -3 -3 -11 226.954 54.5568 5 -3 -3 -12-9.65553 39.1987 5 -3 -3 -13-48.7425 41.0894 5 3 4 -10 298.250 61.2338 5 3 4 -9-74.3460 52.2224 5 -3 -4 9 11.2600 36.9706 6 3 4 -8 221.645 53.7652 5 -3 -4 8 171.416 42.8913 6 3 4 -7 24.3698 36.9264 5 -3 -4 7 81.5772 39.7800 6 3 4 -6 129.613 42.7198 5 -3 -4 6 44.4760 34.9252 6 3 4 -5 3648.46 120.731 5 -3 -4 5 3393.72 126.071 6 3 4 -4 1645.06 78.7805 5 -3 -4 4 1607.70 85.5504 6 3 4 -3 1306.92 66.6157 5 3 4 -3 1309.66 75.8257 2 3 4 -2 10535.5 163.241 5 -3 -4 2 10355.2 148.242 4 3 4 -2 10501.7 186.055 2 3 4 -1 1858.00 67.7598 5 -3 -4 1 1754.34 62.6163 4 3 4 -1 1805.32 78.7757 2 -3 -4 0 16300.7 187.989 4 3 4 0 16509.5 221.432 2 3 4 1 6.09850 32.3554 2 3 4 2 2327.82 82.0939 6 3 4 2 2278.11 85.0654 2 3 4 3 1758.71 78.0372 2 3 4 3 1915.34 74.7731 6 3 4 4 1418.45 75.1150 2 -3 -4 -4 1475.79 72.1013 1 3 4 4 1557.40 67.0543 6 -3 -4 -5 6663.47 139.202 5 3 4 5 6780.04 158.766 2 -3 -4 -5 6690.71 152.574 1 3 4 5 6985.07 134.112 6 -3 -4 -6 915.282 60.7599 5 3 4 6 952.869 69.4789 2 -3 -4 -6 912.356 66.4256 1 3 4 6 958.736 55.1156 6 -3 -4 -7 788.148 59.4932 5 3 4 7 890.331 72.1646 2 -3 -4 -7 779.992 66.5506 1 -3 -4 -8 11.5632 35.4076 1 3 4 8-7.94714 45.4341 2 -3 -4 -8-14.6396 29.8584 5 -3 -4 -9 50.4894 41.1267 1 3 4 9 43.2019 44.7920 2 -3 -4 -10 93.5676 39.0133 5 -3 -4 -10 170.687 49.3338 1 3 4 10 109.370 50.9521 2 -3 -4 -11-71.0261 39.9488 5 3 4 11-1.26201 44.9269 2 -3 -4 -12 215.241 51.3615 5 3 4 12 337.532 73.7836 2 -3 -4 -13 69.7835 42.1016 5 3 4 13 202.844 71.7575 2 3 5 -11 273.117 68.7907 5 3 5 -10-114.781 51.8092 5 3 5 -9 25.7203 41.1809 5 -3 -5 9-97.9701 45.5960 6 3 5 -8 241.214 54.4805 5 -3 -5 8 322.718 54.7831 6 3 5 -7 87.1079 43.8180 5 -3 -5 7 35.4509 35.0098 6 3 5 -6 497.457 62.5264 5 -3 -5 6 468.927 60.1159 6 3 5 -5-0.92519 40.3177 5 -3 -5 5 23.6967 34.2342 6 3 5 -4 125.454 41.6386 5 3 5 -3 4877.16 132.508 5 3 5 -3 4819.97 140.029 2 3 5 -2 102.124 34.3018 5 3 5 -2 27.1326 33.5776 2 -3 -5 2 106.337 23.1203 4 3 5 -1 1911.00 87.6543 2 -3 -5 1 1899.50 63.1488 4 -3 -5 0 1673.07 61.0524 4 3 5 0 1575.43 79.9097 2 3 5 1 13256.9 209.353 2 3 5 1 12673.3 205.817 6 3 5 2 328.833 44.3815 2 3 5 2 315.506 44.9056 6 3 5 3 2009.20 88.7517 2 3 5 3 2120.36 88.0128 6 3 5 4 802.387 65.5465 2 3 5 4 792.294 58.9707 6 3 5 5 425.016 55.3544 2 3 5 5 411.087 51.3079 6 -3 -5 -6 578.704 51.7329 5 3 5 6 510.321 60.2918 2 3 5 6 518.508 52.8323 6 -3 -5 -7 763.490 63.8039 5 3 5 7 873.066 74.7341 2 -3 -5 -8 1201.05 79.9287 5 3 5 8 1194.17 89.9289 2 -3 -5 -8 1212.89 82.9857 1 -3 -5 -9 3447.83 135.348 5 3 5 9 3292.16 143.927 2 -3 -5 -9 3431.63 133.270 1 -3 -5 -10 90.0938 43.5177 5 -3 -5 -10 109.336 47.3566 1 -3 -5 -11 1189.49 93.0444 5 3 5 11 1062.61 100.070 2 -3 -5 -12 180.802 51.9606 5 3 5 12-33.7516 64.5804 2 -3 -5 -13 375.766 63.8258 5 3 5 13 199.637 72.2190 2 3 6 -10 37.6925 47.6913 5 3 6 -9 194.697 59.3522 5 -3 -6 9 274.297 60.6108 6 3 6 -8 172.679 54.5364 5 -3 -6 8 54.8499 40.2869 6 3 6 -7 32.2207 44.6515 5 -3 -6 7 85.5438 43.2623 6 3 6 -6 8.74778 42.5201 5 -3 -6 6 54.2734 40.2998 6 3 6 -5 915.401 76.8333 5 3 6 -4 772.109 68.4205 5 3 6 -4 822.264 72.6723 2 3 6 -3 6063.61 158.416 5 3 6 -3 5821.31 159.087 2 3 6 -2 3820.81 123.472 5 3 6 -2 3994.12 129.257 2 3 6 -1 197.471 44.2221 2 3 6 0 170.539 42.4323 6 3 6 0 164.668 44.6440 2 -3 -6 0 202.239 25.0796 4 3 6 1 116.630 40.7935 6 3 6 1 107.487 40.3229 2 3 6 2 3255.94 118.690 6 3 6 2 3168.73 114.677 2 3 6 3 9227.48 193.402 2 3 6 3 8920.05 188.649 6 3 6 4 37.1928 43.2618 2 3 6 4-7.68049 39.3773 6 3 6 5 8984.31 205.934 2 3 6 5 9343.29 190.003 6 3 6 6 5210.35 162.731 2 3 6 6 5153.98 145.991 6 -3 -6 -7 1345.30 79.9045 5 3 6 7 1239.92 89.6946 2 -3 -6 -8 1672.51 94.4341 5 3 6 8 1659.50 106.107 2 -3 -6 -9 4.11708 35.0459 5 3 6 9 54.4038 52.1392 2 -3 -6 -10 100.862 42.0645 5 3 6 10 175.744 63.7604 2 -3 -6 -11 39.8584 39.3991 5 3 6 11 203.220 67.4551 2 -3 -6 -12 457.412 68.6413 5 3 6 12 627.224 91.5426 2 3 7 -10 122.733 63.9820 5 3 7 -9-86.9956 47.8768 5 -3 -7 9-103.153 47.8128 6 3 7 -8-12.0109 54.8034 5 -3 -7 8 104.764 49.5050 6 3 7 -7 113.600 54.6183 5 -3 -7 7-25.3902 41.3526 6 3 7 -6 843.307 81.9305 5 3 7 -5 64.7358 45.4964 5 3 7 -4 21.4093 46.3921 5 3 7 -4-15.0600 41.2544 2 3 7 -3 765.884 69.8985 5 3 7 -3 840.140 72.8170 2 3 7 -2 253.902 52.3518 2 3 7 -2 151.050 43.0520 5 3 7 -1 6872.11 174.204 2 3 7 0 1446.60 86.6859 2 3 7 0 1429.87 92.5265 6 3 7 1 977.594 73.4473 2 3 7 1 928.793 77.6880 6 3 7 2 1772.89 94.6209 2 3 7 2 1809.39 100.567 6 3 7 3 68.3302 44.5853 2 3 7 3 37.4624 41.1864 6 3 7 4 2278.50 113.115 2 3 7 4 2135.41 104.216 6 3 7 5 746.433 76.7660 2 3 7 5 781.828 73.4478 6 3 7 6 67.2751 50.3421 2 3 7 6 12.3949 40.4409 6 3 7 7 197.133 55.5825 2 3 7 7 185.670 51.0963 6 3 7 8 2494.76 133.620 2 -3 -7 -9 2785.38 129.471 5 3 7 9 3044.40 152.226 2 -3 -7 -10 66.8393 39.6940 5 3 7 10 75.9660 61.1105 2 -3 -7 -11 240.877 55.6082 5 3 7 11 128.783 69.3542 2 -3 -7 -12 246.149 57.7018 5 3 7 12 113.739 74.8916 2 3 8 -9 250.325 62.4087 5 3 8 -8 71.7304 63.0910 5 -3 -8 8 134.222 50.2661 6 3 8 -7-13.8838 56.4362 5 -3 -8 7 68.5249 52.5602 6 3 8 -6 114.092 59.0732 5 3 8 -5 115.996 45.1548 5 3 8 -4 805.299 78.0464 5 3 8 -4 613.739 71.2700 2 3 8 -3 1113.05 85.4991 5 3 8 -3 1074.66 83.3933 2 3 8 -2 267.172 51.7289 5 3 8 -2 373.116 59.6457 2 3 8 -1 239.893 55.9956 6 3 8 -1 254.129 54.7336 2 3 8 0-0.95415 49.2777 6 3 8 0-26.2128 47.8245 2 3 8 1 2158.45 109.250 2 3 8 1 2199.03 116.981 6 3 8 2 7438.42 201.061 6 3 8 2 7756.67 195.755 2 3 8 3 2826.87 129.967 6 3 8 3 3027.22 129.507 2 3 8 4 2077.10 111.822 2 3 8 4 1922.89 110.728 6 3 8 5 14253.5 285.035 2 3 8 5 13752.1 267.985 6 3 8 6 4189.47 164.840 2 3 8 6 4044.70 151.825 6 3 8 7 454.266 72.4287 2 3 8 7 464.662 65.2581 6 3 8 8 22.4042 53.4634 2 3 8 9 80.8089 56.1308 2 3 8 10 22.1521 61.4925 2 3 8 11 39.7589 62.6985 2 3 9 -8 80.4213 61.2408 5 -3 -9 8-58.1217 51.2063 6 3 9 -7-106.539 55.5179 5 3 9 -6 272.805 69.1569 5 3 9 -5 5.25395 45.7061 5 3 9 -4-57.3185 51.7273 5 3 9 -4-35.9299 47.7859 2 3 9 -3 956.644 87.7178 5 3 9 -3 788.153 78.8879 2 3 9 -2 2876.46 135.597 5 3 9 -2 3076.05 135.329 2 3 9 -1 12641.3 261.564 2 3 9 -1 12810.9 281.749 6 3 9 0 2752.21 127.916 2 3 9 0 2946.22 142.294 6 3 9 1 2109.85 115.097 2 3 9 1 2152.56 124.941 6 3 9 2 7986.65 210.906 2 3 9 2 8090.14 223.030 6 3 9 3 1036.11 87.8421 2 3 9 3 1067.56 91.7852 6 3 9 4-14.9787 47.8309 2 3 9 4 41.5557 46.5103 6 3 9 5 726.820 80.5128 2 3 9 5 796.495 82.4025 6 3 9 6 73.8656 54.6128 2 3 9 6 83.2954 52.5836 6 3 9 7 589.182 81.2742 2 3 9 7 384.195 67.5070 6 3 9 8 17.7709 54.7303 2 3 9 9 356.797 77.9243 2 3 9 10 10.6092 68.6065 2 3 10 -7 171.425 68.9072 5 3 10 -6 261.558 75.6979 5 3 10 -5 1876.80 129.342 5 3 10 -4 2953.69 151.848 5 3 10 -4 2974.66 141.960 2 3 10 -3 306.921 66.7954 5 3 10 -3 269.724 63.1600 2 3 10 -2 79.6656 47.3332 5 3 10 -2 152.914 58.1965 2 3 10 -1 418.357 74.5597 6 3 10 -1 467.771 69.4821 2 3 10 0 77.8084 62.2635 6 3 10 0-8.49375 50.6305 2 3 10 1 70.5454 53.1474 2 3 10 1 17.4694 52.7665 6 3 10 2 167.537 56.0450 2 3 10 2 264.506 68.0033 6 3 10 3 92.1370 58.8882 2 3 10 3 36.4255 51.5036 6 3 10 4 116.721 61.5359 2 3 10 4 15.6718 50.9599 6 3 10 5 690.794 85.7431 2 3 10 5 724.239 87.5914 6 3 10 6 62.2519 60.2094 2 3 10 6 14.2805 58.0199 6 3 10 7 84.7740 57.7491 2 3 10 7 56.4661 53.5771 6 3 10 8-59.1635 64.7818 2 3 10 9 83.3741 66.2508 2 3 11 -6-3.72688 69.6110 5 3 11 -5 182.197 76.0583 5 3 11 -4-20.0027 58.6614 5 3 11 -3 49.3436 52.2461 5 3 11 -2 211.844 65.2243 2 3 11 -2 116.989 57.9529 5 3 11 -1 85.3773 63.3671 6 3 11 -1-6.69978 53.5313 2 3 11 0 150.088 71.2645 6 3 11 0 125.937 56.6205 2 3 11 1 581.870 78.6028 2 3 11 1 511.867 84.1217 6 3 11 2 351.530 66.5228 2 3 11 2 445.734 80.5763 6 3 11 3 49.6809 58.2664 2 3 11 3-8.02048 53.1010 6 3 11 4 83.2644 62.6017 2 3 11 4-20.4345 60.8367 6 3 11 5 22.6472 59.7234 2 3 11 5 5.45006 55.4376 6 3 11 6 281.803 69.7675 2 3 11 6 458.639 82.8901 6 3 11 7 87.9241 70.6319 2 3 11 7 99.0150 66.4762 6 3 11 8 668.971 102.408 2 3 12 -3 269.577 79.1316 5 3 12 -2-41.6711 62.4257 5 3 12 -1-114.008 76.0985 6 3 12 0 113.151 71.0306 6 3 12 0 136.500 66.3106 2 3 12 1-6.28845 64.3258 2 3 12 1 3.84357 63.6159 6 3 12 2 314.269 75.0642 2 3 12 2 257.928 73.3879 6 3 12 3 580.290 94.5756 6 3 12 3 419.060 79.5962 2 3 12 4 255.481 77.6550 2 3 12 4 144.578 71.0326 6 3 12 5 1046.09 107.571 2 3 12 5 904.013 108.347 6 3 12 6-10.3734 64.5994 2 3 12 6-13.3313 70.6608 6 3 12 7 424.302 89.4155 6 3 13 3-17.6729 70.2276 2 3 13 4 175.321 79.0711 2 -4 11 1 827.871 102.004 6 -4 11 0 269.583 83.3895 6 4 -11 2 60.2509 58.8125 3 -4 10 3 199.452 78.3295 6 -4 10 2 707.380 98.4292 6 -4 10 1 10.3806 58.8331 6 4 -10 0-8.40390 50.6850 3 -4 10 0 17.5916 60.0472 6 4 -10 1 787.949 92.2738 3 -4 10 -1 1038.93 105.514 6 4 -10 2 234.180 64.9050 3 4 -10 3 312.193 77.6715 3 4 -10 4 78.6225 66.2132 3 4 -10 5 164.189 67.4251 3 -4 9 5 761.451 99.0289 6 -4 9 4 191.127 71.2061 6 -4 9 3 504.756 84.9814 6 -4 9 2 95.3601 67.1411 6 4 -9 -1 483.391 70.8996 3 -4 9 1 318.229 71.0248 6 4 -9 0 5.96617 48.8492 3 -4 9 0 65.5104 58.0317 6 4 -9 1 352.423 68.7344 3 -4 9 -1 295.964 64.6864 6 4 -9 2 257.850 59.4182 3 4 -9 3 547.802 78.0473 3 4 -9 4 354.780 76.7927 3 -4 9 -4 274.833 64.9421 5 -4 9 -5 350.067 71.9066 5 4 -9 5 249.273 68.0488 3 -4 9 -6 355.905 74.7697 5 4 -9 6 610.002 91.0957 3 -4 9 -7 407.448 85.4335 5 4 -9 7 475.721 93.4630 3 -4 9 -8 233.456 75.2639 5 -4 8 7 59.7078 62.5183 6 -4 8 6 44.9271 70.8850 6 -4 8 5 405.842 79.7933 6 -4 8 4 447.330 80.0216 6 -4 8 3 210.859 64.4215 6 -4 8 2 1643.79 115.616 6 -4 8 1 1474.23 111.328 6 4 -8 -1 1343.53 96.0067 3 4 -8 0-6.94455 44.6549 3 -4 8 0 46.0011 49.9825 6 4 -8 1-6.09008 46.9095 3 -4 8 -1 66.0777 47.2532 6 4 -8 2 157.349 56.9449 3 -4 8 -2 173.489 51.4384 6 -4 8 -3 354.677 58.0178 5 4 -8 3 372.233 70.5705 3 -4 8 -4 2532.93 127.649 5 4 -8 4 2344.03 136.737 3 -4 8 -5 1337.09 101.479 5 4 -8 5 1236.15 107.755 3 -4 8 -6 429.238 69.9762 5 4 -8 6 709.988 94.0901 3 4 -8 7 234.565 72.8928 3 -4 8 -7 254.646 71.1292 5 4 -8 8 125.395 69.0967 3 -4 8 -8-18.4517 61.4475 5 4 -8 9 104.819 69.6982 3 -4 8 -9 180.815 78.2680 5 -4 7 8 75.0884 58.1585 6 -4 7 7 437.459 78.2210 6 -4 7 6 1841.81 126.618 6 -4 7 5 417.378 70.2635 6 -4 7 4 37.8475 53.1915 6 -4 7 3 510.733 69.7091 6 -4 7 2 2073.53 120.644 6 -4 7 1 544.144 67.7287 6 4 -7 -1 537.844 62.4885 3 4 -7 0 22.4894 39.7128 3 -4 7 0 11.8452 39.3587 6 -4 7 -1 3786.11 143.258 6 4 -7 1 3518.32 144.712 3 -4 7 -2 66.8864 43.2244 5 4 -7 2 6.27901 44.3178 3 -4 7 -2 0.85925 40.8899 6 4 -7 3 129.682 51.8150 3 -4 7 -3 106.319 44.4404 5 4 -7 4 132.536 59.8357 3 -4 7 -4 51.6767 42.4591 5 -4 7 -5 1392.90 98.4714 5 4 -7 5 1284.84 102.437 3 4 -7 6 18.8076 52.6004 3 -4 7 -6-9.08445 45.6015 5 4 -7 7 13.4769 55.9717 3 -4 7 -7 41.7310 48.2620 5 4 -7 8 56.6621 57.5732 3 -4 7 -8 23.7516 50.8566 5 4 -7 9 95.7102 55.2012 3 -4 7 -9 260.469 72.0262 5 -4 7 -10 220.889 60.5143 5 -4 6 9 970.278 104.909 6 -4 6 8 48.4638 62.5038 6 -4 6 7 29.9470 50.4888 6 -4 6 6 63.1787 50.5266 6 -4 6 5 1578.54 106.755 6 -4 6 4 20.7979 41.3294 6 -4 6 3 407.436 60.9206 6 -4 6 2 565.220 64.9534 6 4 -6 -2 642.792 63.2489 3 -4 6 1 1700.91 100.074 6 4 -6 -1 1578.25 90.4548 3 4 -6 0 630.004 66.8704 3 -4 6 0 774.852 72.3007 6 4 -6 1 77.3760 46.2178 3 -4 6 -1 21.3750 38.5566 6 -4 6 -2 2814.84 110.493 5 -4 6 -2 2843.81 113.948 6 4 -6 2 2598.39 122.787 3 4 -6 3 18.6278 37.7697 3 -4 6 -3 72.2957 40.2146 5 -4 6 -4 725.957 67.5879 5 4 -6 4 664.133 71.7520 3 4 -6 5 362.975 64.2769 3 -4 6 -5 352.837 56.0470 5 -4 6 -6 1305.95 93.9583 5 4 -6 6 1171.87 98.0015 3 4 -6 7 21.6175 48.3267 3 -4 6 -8 716.324 83.6819 5 4 -6 8 554.718 78.9333 3 4 -6 9-21.2775 60.5838 3 -4 6 -9 35.6478 44.3809 5 4 -6 10-28.0124 58.7753 3 -4 6 -11 78.2832 56.2484 5 -4 5 9 649.906 86.6347 6 -4 5 8 55.9878 49.6915 6 -4 5 7 130.982 52.1026 6 -4 5 6 373.763 62.3101 6 -4 5 5 101.709 45.8336 6 -4 5 4 64.5707 37.4345 6 -4 5 3 75.0903 40.7102 6 -4 5 2 1808.25 97.0158 6 4 -5 -2 1677.55 87.5130 3 -4 5 1 1385.86 84.0349 6 4 -5 -1 1348.83 82.4003 3 4 -5 0 166.578 45.1469 3 -4 5 0 171.291 40.9904 6 4 -5 1 65.4225 42.1659 3 -4 5 -1 63.4436 21.3469 4 -4 5 -1 61.0326 37.6928 6 -4 5 -2 3431.50 111.019 5 -4 5 -2 3314.00 100.741 4 -4 5 -2 3302.64 113.015 6 4 -5 2 3195.78 127.106 3 4 -5 3-5.26737 42.5956 3 -4 5 -3 36.9847 33.4803 5 -4 5 -4 509.527 58.5107 5 4 -5 4 445.661 63.6378 3 -4 5 -5 1196.10 78.7502 5 4 -5 5 1329.78 94.1352 3 -4 5 -6 2125.87 105.565 5 4 -5 6 2049.51 115.521 3 4 -5 7 284.889 59.2530 3 -4 5 -7 495.746 63.9019 5 4 -5 8-49.4590 54.6068 3 -4 5 -8 6.12019 42.5650 5 4 -5 9 138.800 55.5198 3 -4 5 -9 275.016 57.5663 5 4 -5 10 286.501 66.7174 3 -4 5 -10 192.836 55.5708 5 -4 5 -11 165.920 59.6846 5 -4 5 -12 31.5328 53.2292 5 -4 4 10 755.545 98.1748 6 -4 4 9 82.5439 51.3510 6 -4 4 8 82.7056 46.6479 6 -4 4 7 677.666 79.8314 6 -4 4 6 502.372 65.2724 6 -4 4 5 1.88662 33.6902 6 -4 4 4 68.8396 42.9863 6 4 -4 -3-2.97196 32.6386 3 -4 4 3 31.3355 40.5923 6 -4 4 2 8136.37 187.249 6 4 -4 -2 7782.09 166.487 3 -4 4 1 481.708 51.8574 6 4 -4 -1 326.554 46.2575 3 -4 4 0 842.379 54.7912 4 -4 4 0 699.450 57.5537 6 4 -4 0 773.578 62.8180 3 -4 4 -1 2077.28 85.7704 6 -4 4 -1 2156.96 83.0357 4 4 -4 1 2012.52 96.1121 3 -4 4 -2 286.268 35.8743 5 -4 4 -2 393.491 39.7563 4 -4 4 -2 344.803 42.2603 6 4 -4 2 344.422 52.4254 3 -4 4 -3 456.511 43.1955 5 -4 4 -3 497.895 42.7028 4 -4 4 -3 437.436 44.0730 6 4 -4 3 469.794 58.8616 3 -4 4 -4 1718.64 78.6460 5 4 -4 4 1830.50 98.3836 3 -4 4 -5 2518.92 101.111 5 4 -4 5 2432.50 116.171 3 -4 4 -6 5195.88 148.203 5 4 -4 6 5063.47 164.510 3 4 -4 7 99.6688 51.6019 3 -4 4 -7 68.5255 41.2749 5 -4 4 -8 1796.72 102.812 5 4 -4 8 1611.01 103.427 3 -4 4 -9 646.407 71.2668 5 4 -4 9 689.109 78.9863 3 -4 4 -10 142.173 51.0421 5 -4 4 -12 125.880 54.9230 5 -4 4 -12 4.77153 58.3140 1 -4 3 10-35.0290 57.2361 6 -4 3 9 220.186 62.6093 6 -4 3 8 449.414 72.7666 6 -4 3 7 116.400 50.7683 6 -4 3 6 13.4858 34.1621 6 -4 3 5 5654.52 172.970 6 -4 3 4 1770.42 97.0661 6 4 -3 -3 1065.11 65.0569 3 -4 3 3 1293.73 80.6231 6 -4 3 2 717.651 61.5702 6 4 -3 -2 648.030 51.5416 3 -4 3 1 51.7201 26.3491 4 -4 3 1 32.1061 29.4811 6 -4 3 0 4986.27 126.041 6 -4 3 0 4901.71 123.255 4 4 -3 0 4792.13 131.979 3 -4 3 -1 592.216 46.0144 6 -4 3 -1 575.921 44.9390 4 4 -3 1 588.080 56.7901 3 -4 3 -2 6914.38 122.292 5 -4 3 -2 6892.45 130.339 6 -4 3 -2 6866.10 145.667 4 4 -3 2 6752.50 162.854 3 -4 3 -3 12244.5 170.729 5 -4 3 -3 12104.7 163.839 6 4 -3 3 11961.0 220.511 3 -4 3 -4 925.633 57.6275 5 4 -3 4 802.165 68.7553 3 4 -3 5 85.8926 44.2608 3 -4 3 -5 147.864 37.7095 5 -4 3 -6 398.007 48.1684 5 4 -3 6 441.673 57.6401 3 -4 3 -7 1044.50 73.7221 5 4 -3 7 1110.19 81.6027 3 -4 3 -8 952.193 76.0824 5 4 -3 8 800.948 74.9288 3 4 -3 9-15.4574 47.2068 3 -4 3 -9 43.5824 39.6135 5 -4 3 -10 273.971 54.3449 5 -4 3 -11 391.880 68.5388 5 -4 3 -11 195.014 63.5771 1 -4 3 -12-28.3788 45.7038 5 -4 3 -12 129.342 61.7335 1 -4 2 11 132.875 62.6639 6 -4 2 10 192.865 62.5331 6 -4 2 9 1.41071 48.9339 6 -4 2 8 52.2275 41.3942 6 -4 2 7 742.976 75.5585 6 -4 2 6 1475.03 94.3475 6 -4 2 5 529.955 61.0819 6 -4 2 4 281.304 48.2313 6 4 -2 -3 295.343 41.0496 3 -4 2 3 333.405 46.6681 6 4 -2 -2 11243.9 187.365 3 -4 2 2 11442.4 202.096 6 4 -2 -1 95.8125 34.7923 3 -4 2 1 102.878 27.9874 4 -4 2 1 99.4353 29.1239 6 -4 2 0 3802.97 104.548 6 -4 2 0 3767.36 109.104 4 4 -2 0 3735.75 111.765 3 -4 2 -1 1027.75 54.1669 6 -4 2 -1 993.708 58.1240 4 4 -2 1 911.158 61.0213 3 -4 2 -2 4927.93 88.5548 5 -4 2 -2 5066.46 105.640 6 -4 2 -2 5009.38 125.063 4 4 -2 2 4913.94 134.699 3 -4 2 -3 3161.46 76.0870 6 -4 2 -3 3243.99 79.3393 5 4 -2 3 3336.61 113.372 3 -4 2 -4 1514.32 62.7853 5 4 -2 4 1511.22 80.9507 3 4 -2 5 5.20521 37.8748 3 -4 2 -5 65.7552 30.9922 5 -4 2 -6 4536.06 123.720 5 4 -2 6 4501.05 140.585 3 4 -2 7 103.624 39.8884 3 -4 2 -7 193.245 42.8305 5 -4 2 -8 3483.33 130.679 5 4 -2 8 3690.81 134.271 3 4 -2 9 49.3119 43.6122 3 -4 2 -9 25.7624 38.5452 5 -4 2 -9-7.89027 46.8552 1 -4 2 -10 118.333 46.7591 5 -4 2 -10 142.802 52.1087 1 -4 2 -11 11.7219 44.5812 1 -4 2 -12 0.00000 37.9127 5 -4 2 -13 269.090 63.4764 5 -4 1 11-78.0758 60.6684 6 -4 1 10-9.14623 47.2907 6 -4 1 9 125.103 49.9195 6 -4 1 8 320.821 58.8824 6 -4 1 7 372.475 57.5365 6 -4 1 6 1871.96 103.688 6 -4 1 5 1701.28 96.1107 6 -4 1 4 368.006 49.1480 6 -4 1 3 1459.70 79.1194 6 -4 1 2 1879.73 82.8678 6 -4 1 2 1947.75 82.1366 4 4 -1 -1 106.763 33.1078 3 -4 1 1 93.8488 24.9469 4 -4 1 1 81.6350 28.0635 6 -4 1 1 82.3272 20.3778 1 4 -1 0 8751.21 164.695 3 -4 1 0 9035.65 155.400 6 -4 1 0 8736.40 164.880 4 -4 1 0 9227.01 141.564 1 -4 1 -1 799.568 45.7557 6 -4 1 -1 740.735 51.0719 4 4 -1 1 696.558 53.3043 3 -4 1 -2 12587.6 110.909 5 -4 1 -2 12760.5 154.234 6 4 -1 2 12954.1 133.008 2 4 -1 2 12447.2 199.762 3 -4 1 -3 11178.5 124.863 5 -4 1 -3 11001.1 129.086 6 4 -1 3 10969.8 117.074 2 4 -1 3 10744.2 188.330 3 -4 1 -4 4839.91 97.5984 5 4 -1 4 4687.05 131.483 3 -4 1 -5 4719.08 110.585 5 4 -1 5 4760.89 134.074 3 4 -1 6-24.2137 37.7479 3 -4 1 -6-38.3009 30.2625 5 -4 1 -6-82.1023 38.4342 1 4 -1 7 15.8799 34.2969 3 -4 1 -7 60.5392 34.3449 5 -4 1 -7 32.3174 36.1768 1 -4 1 -8 1175.52 78.6290 5 -4 1 -8 1233.37 89.1679 1 4 -1 8 1208.23 77.0955 3 -4 1 -9 874.480 72.1985 5 -4 1 -9 1015.21 85.7227 1 -4 1 -10 32.4687 38.2818 1 -4 1 -10 16.2673 37.5470 5 -4 1 -11 78.3055 50.0832 1 -4 1 -11 88.5025 46.2235 5 -4 1 -12 74.2798 54.7804 1 -4 1 -12 65.1732 47.1631 5 -4 0 11 174.761 60.4389 6 -4 0 10 3.51737 42.9575 6 -4 0 9 587.738 76.0461 6 -4 0 8 707.884 76.8196 6 -4 0 7-4.64800 37.2373 6 -4 0 6 331.081 52.8087 6 -4 0 5 2521.65 112.514 6 -4 0 4 3894.82 130.426 6 -4 0 3 256.336 41.1267 6 -4 0 2 4200.88 119.614 6 -4 0 2 3936.37 112.647 4 -4 0 1 12822.5 142.101 1 -4 0 1 12056.5 189.180 6 -4 0 1 11857.2 191.099 4 4 0 0 67.2418 31.4166 3 -4 0 0 36.3309 20.5361 1 -4 0 0 58.8116 25.8842 4 -4 0 0 20.9287 20.7553 6 4 0 1 1995.43 81.4658 3 -4 0 -1 2078.22 80.3203 4 -4 0 -1 1980.64 67.6446 6 4 0 1 1962.23 64.0940 2 -4 0 -1 1975.81 70.5771 1 4 0 2 1340.18 69.6928 3 -4 0 -2 1335.94 50.9221 6 4 0 2 1320.39 51.7496 2 -4 0 -2 1292.77 62.8556 1 -4 0 -3 7.68069 25.3082 1 -4 0 -3 63.2215 14.2527 5 4 0 3 15.5295 31.1952 3 4 0 3 24.2470 19.9888 2 -4 0 -3 23.6682 11.3058 6 -4 0 -4 655.285 35.3083 5 4 0 4 630.032 50.9488 3 4 0 4 686.631 40.7753 2 -4 0 -4 607.734 53.3584 1 4 0 5 15.3050 23.3137 2 4 0 5 12.7925 27.1383 3 -4 0 -5 22.7708 21.9019 5 -4 0 -5 7.17791 32.1061 1 -4 0 -6 9280.82 162.639 5 -4 0 -6 8613.46 192.910 1 4 0 6 9255.60 179.235 3 -4 0 -7 603.186 54.7831 5 -4 0 -7 505.737 58.3632 1 4 0 7 598.728 56.2507 3 -4 0 -8 687.740 67.6331 5 -4 0 -8 603.197 63.9397 1 4 0 8 703.053 59.1082 3 -4 0 -9 67.2550 43.8419 1 -4 0 -9 77.3468 38.8128 5 -4 0 -10 76.6434 45.4754 1 -4 0 -10-14.4314 35.8382 5 -4 0 -11 442.253 67.1172 1 -4 0 -11 399.427 59.5038 5 -4 0 -12 38.2432 47.0217 1 -4 0 -12 46.1103 39.4777 5 -4 0 -13 143.111 54.0968 5 -4 -1 11 139.672 53.0903 6 -4 -1 10 81.0206 50.2121 6 -4 -1 9-24.0895 47.1177 6 -4 -1 8-16.4314 38.9836 6 -4 -1 7 1577.68 99.3479 6 -4 -1 6 4542.90 155.309 6 -4 -1 5 739.352 66.1247 6 -4 -1 4 1746.70 90.5955 6 -4 -1 3 209.513 37.6712 6 -4 -1 2 276.809 36.4155 4 -4 -1 2 269.786 36.9606 6 -4 -1 1 6596.37 142.613 6 -4 -1 1 6531.06 140.364 4 -4 -1 1 6664.82 104.606 1 -4 -1 0 214.803 29.4306 6 -4 -1 0 237.449 29.4508 1 -4 -1 0 156.011 28.5274 4 4 1 0 186.825 31.2684 2 4 1 1 15.9897 24.2581 2 -4 -1 -1-10.2247 22.0201 1 -4 -1 -1 3.19402 17.2756 6 4 1 2 13311.5 197.757 3 -4 -1 -2 13460.5 188.192 1 4 1 2 13117.8 169.059 2 -4 -1 -2 13329.1 158.578 6 4 1 3 18501.1 233.741 3 -4 -1 -3 18051.6 233.954 1 -4 -1 -3 17648.8 139.744 5 -4 -1 -3 18014.1 166.623 6 4 1 3 18377.3 199.228 2 -4 -1 -4 1910.39 84.2931 1 4 1 4 2094.51 83.9739 3 -4 -1 -4 1864.02 55.2727 5 4 1 4 1921.41 69.3653 2 -4 -1 -5 820.700 63.8555 1 4 1 5 819.166 56.8490 3 -4 -1 -5 804.848 45.8715 5 4 1 5 816.364 53.4432 2 -4 -1 -6 642.585 62.5209 1 4 1 6 716.694 54.9518 3 -4 -1 -6 722.468 49.4877 5 4 1 6 645.212 51.8611 2 4 1 7 1552.68 77.8461 3 -4 -1 -7 1432.34 86.4514 1 -4 -1 -7 1475.82 75.3423 5 4 1 7 1407.24 74.1449 2 -4 -1 -8 1321.52 88.2892 1 -4 -1 -8 1445.03 81.0096 5 4 1 8 1422.61 77.8114 2 -4 -1 -9 35.1704 37.7951 1 -4 -1 -9 47.0027 37.5426 5 -4 -1 -10-2.19189 41.7742 1 -4 -1 -10 34.5037 39.1139 5 -4 -1 -11 74.6363 44.2467 5 -4 -1 -11 109.203 51.5344 1 -4 -1 -12 44.5869 41.8433 5 -4 -1 -12 33.7655 50.7564 1 -4 -2 11 31.4845 45.9141 6 -4 -2 10-0.58905 43.3555 6 -4 -2 9 400.607 65.1145 6 -4 -2 8 89.8815 44.2639 6 -4 -2 7 33.0769 35.3983 6 -4 -2 6 953.386 78.1275 6 -4 -2 5 2.03221 29.3155 6 -4 -2 4 3234.67 121.978 6 -4 -2 3 37.0287 27.6989 6 4 2 -2 450.154 30.1372 5 -4 -2 2 401.531 43.9182 6 -4 -2 2 412.404 41.1464 4 4 2 -1 6163.69 80.2777 5 4 2 -1 6105.95 136.807 2 -4 -2 1 6028.44 138.868 6 -4 -2 1 5875.39 133.583 4 4 2 0 5358.78 64.0757 5 -4 -2 0 5691.48 108.733 1 -4 -2 0 5516.90 127.411 4 4 2 0 5570.27 125.579 2 -4 -2 0 5624.34 125.650 6 -4 -2 -1 244.650 31.6148 1 -4 -2 -1 265.223 31.9299 6 4 2 1 246.543 34.3079 2 -4 -2 -2 297.466 36.6034 1 -4 -2 -2 296.110 29.0116 6 4 2 2 249.688 35.5796 2 4 2 3 3178.95 94.4210 2 -4 -2 -3 3085.09 63.0540 5 -4 -2 -3 3183.27 100.146 1 -4 -2 -3 3191.01 77.4845 6 -4 -2 -4 4311.64 87.8312 5 -4 -2 -4 4434.52 123.534 1 4 2 4 4464.81 112.653 2 4 2 5 91.4700 34.9936 2 -4 -2 -5 69.3638 36.5808 1 -4 -2 -5 48.5600 18.3267 5 4 2 6 68.7370 34.9740 2 -4 -2 -6 53.2049 27.5381 5 -4 -2 -6 36.9360 34.5495 1 -4 -2 -7 1157.65 80.1560 1 -4 -2 -7 1070.25 64.9944 5 4 2 7 986.281 67.6305 2 -4 -2 -8 354.991 54.8928 1 -4 -2 -8 325.664 46.5553 5 4 2 8 310.470 52.0119 2 -4 -2 -9 373.477 51.2876 5 -4 -2 -9 417.334 60.0055 1 4 2 9 442.503 61.0589 2 -4 -2 -10 147.905 43.9206 5 -4 -2 -10 64.9678 42.2404 1 4 2 10 78.4780 45.0838 2 -4 -2 -11 244.434 52.2747 5 -4 -2 -11 262.163 61.1150 1 -4 -2 -12 4.28587 48.4659 1 -4 -2 -12 96.5535 42.2931 5 -4 -2 -13 103.800 48.6560 5 -4 -3 10 166.973 57.0957 6 -4 -3 9 210.405 56.7463 6 -4 -3 8 688.087 76.3095 6 -4 -3 7 32.3152 37.7985 6 -4 -3 6 737.417 71.7261 6 -4 -3 5 351.348 52.6826 6 -4 -3 4-13.3240 32.3897 6 4 3 -3 944.819 52.2992 5 -4 -3 3 907.693 66.7874 6 4 3 -2-15.7460 23.7320 5 4 3 -2-6.83380 33.2142 2 -4 -3 2 22.0731 26.5575 6 -4 -3 2 4.22928 21.1445 4 4 3 -1-5.41276 20.0106 5 4 3 -1 26.5605 29.2270 2 -4 -3 1 8.81602 25.8361 6 -4 -3 1-5.90483 21.4588 4 4 3 0 5160.67 86.4822 5 -4 -3 0 5282.80 125.181 4 4 3 0 5306.65 130.007 2 4 3 1 1742.24 77.0855 2 -4 -3 -1 1818.85 72.0976 1 -4 -3 -2 10653.8 174.553 1 4 3 2 10479.4 177.896 2 -4 -3 -3 767.703 56.9781 1 4 3 3 763.241 56.3997 2 -4 -3 -4 4267.07 92.3700 5 -4 -3 -4 4247.87 122.208 1 4 3 4 4433.98 121.096 2 -4 -3 -5 102.995 24.2261 5 4 3 5 113.146 39.0960 2 -4 -3 -5 100.417 37.4577 1 -4 -3 -6 239.324 33.6711 5 -4 -3 -6 242.699 44.2307 1 4 3 6 278.968 47.4375 2 -4 -3 -7 5084.68 133.815 5 -4 -3 -7 5086.14 152.802 1 4 3 7 4930.75 144.514 2 -4 -3 -8 220.600 52.5512 1 -4 -3 -8 142.183 37.8170 5 4 3 8 222.750 49.6273 2 -4 -3 -9 1219.53 79.2795 5 -4 -3 -9 1123.13 84.6851 1 4 3 9 1298.96 88.8639 2 -4 -3 -10 205.115 55.2239 1 -4 -3 -10 125.689 38.3839 5 4 3 10 195.627 53.7938 2 -4 -3 -11-7.04944 42.3714 1 -4 -3 -11 36.5014 35.3849 5 4 3 11 19.3840 51.5261 2 -4 -3 -12-14.9931 34.7880 5 -4 -3 -12-19.7294 51.6972 1 -4 -3 -13-55.9986 30.8019 5 -4 -4 10 130.307 51.9466 6 -4 -4 9 121.876 51.6311 6 -4 -4 8-20.0777 46.3923 6 -4 -4 7-13.2299 36.3739 6 -4 -4 6 929.559 79.1876 6 -4 -4 5 458.601 59.0968 6 4 4 -4 128.019 36.0041 5 -4 -4 4 153.947 43.4242 6 4 4 -3 2053.50 80.5845 5 -4 -4 3 1892.41 95.4707 6 4 4 -3 1984.01 99.2680 2 4 4 -2 4213.75 104.345 5 -4 -4 2 4206.75 134.146 6 -4 -4 2 4133.29 111.181 4 4 4 -2 4168.17 130.370 2 4 4 -1 3903.89 94.7901 5 -4 -4 1 3933.33 107.358 4 4 4 -1 3842.41 122.468 2 4 4 0 7.47654 29.9486 2 -4 -4 0-1.55458 20.2912 4 4 4 1 3.60728 30.2709 2 4 4 2 233.409 41.3764 2 4 4 3 3325.27 111.340 2 -4 -4 -3 3439.12 110.033 1 4 4 4 12021.3 209.470 2 -4 -4 -4 12225.9 210.833 1 -4 -4 -5 1122.98 58.9146 5 -4 -4 -5 1132.92 74.8428 1 4 4 5 1131.31 60.0875 6 4 4 5 1225.59 78.0416 2 -4 -4 -6 3884.40 114.353 5 4 4 6 4152.59 136.230 2 -4 -4 -6 3734.50 129.404 1 4 4 7 211.503 52.4714 2 -4 -4 -7 165.761 37.6590 5 -4 -4 -7 169.563 46.2946 1 -4 -4 -8 24.1625 42.5202 1 -4 -4 -8 9.42972 24.8484 5 4 4 8-36.4657 46.1549 2 -4 -4 -9 207.373 54.9665 1 -4 -4 -9 167.879 36.7183 5 4 4 9 167.416 50.9399 2 -4 -4 -10 56.1948 45.5826 1 4 4 10 50.3375 50.2639 2 -4 -4 -11 371.636 66.9796 1 4 4 11 293.443 68.3624 2 -4 -4 -12 211.197 69.5341 1 4 4 12 91.2974 60.2593 2 4 4 13 38.9936 61.6283 2 -4 -5 10 159.557 58.7568 6 -4 -5 9-15.3286 50.9699 6 -4 -5 8 117.125 50.2540 6 -4 -5 7 251.558 57.2179 6 -4 -5 6 1201.02 91.8423 6 4 5 -5 426.966 54.3526 5 -4 -5 5 425.225 60.0277 6 4 5 -4-19.1237 35.9064 5 -4 -5 4-12.9511 37.1789 6 4 5 -3 153.619 37.5627 5 4 5 -3 128.570 45.7211 2 4 5 -2 24.7474 28.0471 5 4 5 -2 60.3257 42.0583 2 -4 -5 2 64.8959 22.6013 4 4 5 -1 10.5989 36.6947 2 4 5 -1-16.5431 29.2760 5 -4 -5 0 1687.41 71.5853 4 4 5 0 1717.88 88.3542 2 4 5 1-13.2917 34.9418 2 4 5 2 3379.40 117.937 2 4 5 3 75.5570 40.8883 2 4 5 4 2732.89 111.071 2 4 5 4 2785.66 99.1169 6 4 5 5 1336.06 85.1442 2 4 5 5 1275.32 71.8306 6 4 5 6 81.0107 44.2035 2 -4 -5 -6 83.4936 29.9754 5 -4 -5 -6 127.299 46.1762 1 -4 -5 -7 747.013 60.9317 5 4 5 7 859.594 78.0442 2 -4 -5 -7 799.408 71.9606 1 4 5 8 80.3905 48.0620 2 -4 -5 -8 16.2530 30.4816 5 -4 -5 -8 56.5966 43.5404 1 -4 -5 -9 146.576 42.2514 5 -4 -5 -9 103.746 45.9235 1 4 5 9 163.022 51.3004 2 -4 -5 -10 419.820 59.0881 5 4 5 10 468.233 73.0792 2 -4 -5 -10 440.216 65.4698 1 -4 -5 -11 99.0241 49.5916 1 -4 -5 -11 161.440 49.0047 5 4 5 11 111.413 62.2227 2 4 5 12 129.299 68.5177 2 -4 -5 -12 137.487 41.7757 5 -4 -5 -13 217.906 53.1947 5 4 5 13 60.6557 74.0642 2 -4 -6 10 201.396 61.2999 6 -4 -6 9 238.824 59.2322 6 -4 -6 8-8.36932 44.5982 6 -4 -6 7 64.8978 43.2794 6 -4 -6 6 84.8250 49.3780 6 4 6 -5 832.934 71.1285 5 -4 -6 5 868.103 81.1593 6 4 6 -4 692.313 63.9721 5 4 6 -3 65.5065 37.6749 5 4 6 -3 3.73666 40.3652 2 4 6 -2 2702.70 104.882 5 4 6 -2 2650.02 117.542 2 4 6 -1 788.560 60.0002 5 4 6 -1 762.682 70.0375 2 4 6 0 50.8058 43.9097 2 -4 -6 0 38.8860 18.4316 4 4 6 1 4.47249 39.2489 2 4 6 2 786.882 69.4275 2 4 6 3 7190.75 180.329 2 4 6 3 7031.86 170.713 6 4 6 4 2698.59 118.814 2 4 6 4 2563.77 108.846 6 4 6 5 2134.37 111.058 2 4 6 5 2393.39 102.549 6 4 6 6 2324.81 118.564 2 4 6 7 923.850 83.3772 2 -4 -6 -8 943.758 72.7907 5 4 6 8 1019.19 91.3010 2 -4 -6 -9 1193.95 86.0805 5 4 6 9 1114.88 97.6636 2 4 6 10 49.2946 53.5305 2 -4 -6 -11 1716.69 112.163 5 4 6 11 1735.18 127.367 2 -4 -6 -12 440.850 58.8883 5 4 6 12 521.234 85.9782 2 -4 -7 9 14.9397 52.3627 6 -4 -7 8 129.931 53.0152 6 -4 -7 7 76.8171 50.9353 6 -4 -7 6 31.9527 40.6258 6 4 7 -5 47.1056 44.7990 5 4 7 -4-65.0163 46.3602 5 4 7 -4 6.27058 45.8197 2 4 7 -3 900.922 73.3534 5 4 7 -3 879.643 79.7577 2 4 7 -2 789.050 68.2241 5 4 7 -2 711.344 70.7077 2 4 7 -1 221.051 47.5612 5 4 7 -1 159.562 50.9435 2 4 7 0 8204.91 203.279 2 4 7 1 2.49123 43.8026 2 4 7 2 2414.90 115.640 2 4 7 2 2532.61 115.530 6 4 7 3 60.3764 46.3958 6 4 7 3 96.1297 51.2792 2 4 7 4 956.104 81.0017 2 4 7 4 1000.69 81.1416 6 4 7 5 8219.23 212.816 2 4 7 5 8312.35 198.748 6 4 7 6 5596.93 184.138 2 4 7 6 5200.91 159.828 6 4 7 7 385.408 65.5493 2 4 7 8 2932.18 145.246 2 4 7 9 269.483 70.5543 2 4 7 10 9.66341 57.8580 2 4 7 11 108.622 61.3023 2 -4 -7 -11 236.490 47.5944 5 -4 -7 -12 279.869 48.8222 5 4 7 12 1.21927 64.9592 2 -4 -8 8 87.9823 53.3582 6 -4 -8 7 64.2115 52.3358 6 -4 -8 6 159.218 58.4897 6 4 8 -5 31.5984 54.0865 5 4 8 -4 482.981 66.5325 5 4 8 -4 446.246 69.7989 2 4 8 -3 226.828 51.0263 5 4 8 -3 341.297 62.2069 2 4 8 -2 821.685 75.1361 5 4 8 -2 681.980 74.7291 2 4 8 -1 54.3682 41.4785 5 4 8 -1-22.5789 47.2657 2 4 8 0 2064.46 114.909 2 4 8 1 2025.05 112.859 2 4 8 1 2195.11 117.483 6 4 8 2 5936.55 182.527 2 4 8 2 5897.34 181.732 6 4 8 3 1820.43 110.064 2 4 8 3 1667.02 104.869 6 4 8 4 50.8106 50.3525 2 4 8 4 42.5276 48.1834 6 4 8 5-30.3093 55.4772 2 4 8 5 114.376 53.7802 6 4 8 6 388.466 70.3138 2 4 8 6 328.570 61.5197 6 4 8 7 14.5588 54.1030 2 4 8 8 207.963 64.1016 2 4 8 9 186.728 63.8404 2 4 8 10 368.494 81.0071 2 4 8 11 455.627 94.1549 2 -4 -9 7-122.875 60.2596 6 4 9 -4 278.070 64.2362 5 4 9 -4 104.917 58.0810 2 4 9 -3 315.044 60.0423 5 4 9 -3 438.820 74.3952 2 4 9 -2 1708.76 106.106 5 4 9 -2 1581.21 108.465 2 4 9 -1 243.666 60.3549 2 4 9 0 236.593 62.8643 2 4 9 1 584.469 74.3628 2 4 9 1 669.534 79.1021 6 4 9 2 229.168 62.2465 6 4 9 2 203.996 60.0378 2 4 9 3 531.049 73.7918 2 4 9 3 476.938 70.9262 6 4 9 4 450.090 69.7734 2 4 9 4 424.666 68.3144 6 4 9 5 285.241 66.3877 2 4 9 5 283.841 66.6702 6 4 9 6 212.573 58.9863 2 4 9 6 184.065 58.6766 6 4 9 7 2180.22 138.734 2 4 9 8 542.908 84.3607 2 4 9 9 79.6045 64.4593 2 4 9 10 3.35192 64.2008 2 4 10 -5-79.0270 65.6842 5 4 10 -4 81.2706 56.9172 5 4 10 -4-65.2551 59.3424 2 4 10 -3 649.396 82.8177 5 4 10 -3 681.878 83.9626 2 4 10 -2 993.445 91.4646 5 4 10 -2 972.926 95.3857 2 4 10 -1 30.6251 54.9665 5 4 10 -1-23.5649 54.9575 2 4 10 0 248.492 66.4125 2 4 10 1 994.049 94.1714 2 4 10 1 958.077 94.9445 6 4 10 2 241.610 65.3801 6 4 10 2 309.784 73.3089 2 4 10 3 421.157 74.7513 2 4 10 3 471.356 75.6482 6 4 10 4 914.104 95.2731 2 4 10 4 805.595 89.4228 6 4 10 5 66.9170 60.1207 2 4 10 5 56.7932 61.2883 6 4 10 6 175.954 64.3870 2 4 10 6 24.1209 56.6242 6 4 10 7 67.6897 58.9832 2 4 10 8 90.2172 66.2071 2 4 10 9 218.932 79.9121 2 4 11 -5 97.4213 59.1296 5 4 11 -4 133.208 66.6148 5 4 11 -4-54.5674 62.8972 2 4 11 -3 299.549 69.1407 5 4 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67.5443 6 5 -10 1 977.524 108.545 3 5 -10 2 104.761 64.9441 3 5 -10 3 1.07408 60.5808 3 -5 9 3 12.2650 67.4635 6 -5 9 2 1334.31 119.523 6 -5 9 1 345.857 81.0236 6 5 -9 0 116.045 54.8450 3 -5 9 0 314.216 71.6888 6 5 -9 1 170.010 64.0737 3 5 -9 2 353.459 77.0760 3 5 -9 3 180.647 70.0550 3 5 -9 4 184.190 72.0734 3 5 -9 5 477.440 82.1115 3 -5 8 5 29.2507 62.7139 6 -5 8 4 79.0402 64.0542 6 -5 8 3 1208.82 115.290 6 -5 8 2 5.91877 58.1433 6 -5 8 1-36.0378 58.1923 6 5 -8 0-22.2417 54.2702 3 -5 8 0 68.3491 57.0899 6 5 -8 1 1356.62 107.606 3 5 -8 2 480.494 77.1852 3 5 -8 3 80.8923 52.6153 3 5 -8 4 153.999 60.4049 3 5 -8 5 102.939 63.0887 3 5 -8 6 505.155 86.9833 3 5 -8 7 20.9844 67.5316 3 -5 7 6-44.6592 65.5602 6 -5 7 5 88.4401 60.2132 6 -5 7 4 0.14688 55.4485 6 -5 7 3 1203.55 101.995 6 -5 7 2 747.890 83.7108 6 -5 7 1 542.214 76.1133 6 5 -7 -1 423.498 65.5480 3 5 -7 0 259.709 60.1433 3 -5 7 0 337.355 62.6555 6 5 -7 1-33.5460 47.0559 3 -5 7 -1-24.9045 45.8086 6 5 -7 2 58.7144 45.0044 3 5 -7 3 1794.68 119.508 3 5 -7 4 606.366 81.8868 3 5 -7 5 399.966 75.8341 3 5 -7 6 26.6974 58.7121 3 5 -7 7 193.188 67.1458 3 5 -7 8 159.545 70.2592 3 5 -7 9 143.256 75.3869 3 -5 6 7-2.66402 54.5338 6 -5 6 6 1279.96 112.903 6 -5 6 5 42.6152 51.0908 6 -5 6 4 2731.08 142.165 6 -5 6 3 315.968 62.5619 6 -5 6 2 60.8840 52.0947 6 -5 6 1 2752.47 128.514 6 5 -6 -1 2558.52 121.196 3 -5 6 0 484.105 62.3938 6 5 -6 0 474.132 64.7471 3 -5 6 -1 866.981 76.7532 6 5 -6 1 765.473 77.6511 3 5 -6 2 802.667 78.9736 3 5 -6 3 23.0361 41.1254 3 5 -6 4 714.795 78.5207 3 5 -6 5 287.507 63.1447 3 5 -6 6 1016.47 99.4539 3 5 -6 7 313.264 71.8339 3 5 -6 8 39.5630 55.5163 3 5 -6 9 95.0972 57.2420 3 5 -6 10-38.5132 55.7855 3 -5 5 8 69.8250 60.1477 6 -5 5 7 1734.35 127.231 6 -5 5 6 66.4511 50.9616 6 -5 5 5 47.9841 46.8978 6 -5 5 4 1158.86 93.3606 6 -5 5 3 65.6396 40.3836 6 5 -5 -2 201.865 44.5212 3 -5 5 2 147.498 47.6474 6 -5 5 1 1104.41 79.7074 6 5 -5 -1 1105.58 80.2105 3 5 -5 0 47.3006 37.0971 3 -5 5 0 159.028 47.3208 6 -5 5 -1 4514.27 141.710 6 -5 5 -1 4446.67 131.403 4 5 -5 1 4384.93 156.424 3 -5 5 -2 816.513 59.1549 4 5 -5 2 683.272 74.4056 3 5 -5 3 928.424 82.0537 3 5 -5 4-20.1151 46.7488 3 5 -5 5 632.288 77.2146 3 5 -5 6 241.680 56.7952 3 5 -5 7-23.5577 47.4025 3 5 -5 8 150.746 56.0498 3 5 -5 9 62.0082 49.5317 3 -5 4 8 34.3979 56.1357 6 -5 4 7 21.8663 41.6576 6 -5 4 6 24.0692 49.1793 6 -5 4 5-6.58545 48.4354 6 -5 4 4 1831.02 109.957 6 -5 4 3 87.8164 43.8645 6 5 -4 -2 194.441 42.9298 3 -5 4 2 291.015 49.8190 6 -5 4 1 4397.95 144.277 6 5 -4 -1 3911.94 136.583 3 5 -4 0 180.127 45.3329 3 -5 4 0 202.893 37.5093 4 -5 4 0 162.316 41.0269 6 5 -4 1 288.708 52.8722 3 -5 4 -1 320.342 46.5387 6 -5 4 -1 373.622 45.2975 4 -5 4 -2 1372.51 75.2636 6 -5 4 -2 1352.83 76.7786 4 5 -4 2 1401.79 90.4535 3 -5 4 -3 498.856 48.9980 4 5 -4 3 493.064 61.8302 3 -5 4 -4 4547.74 136.127 4 5 -4 4 4697.18 163.175 3 5 -4 5-32.0180 48.0175 3 5 -4 6 350.517 61.0455 3 5 -4 7 238.130 57.9411 3 5 -4 8 826.053 83.1984 3 5 -4 9-33.9892 55.2809 3 5 -4 10 21.3214 48.6592 3 -5 4 -11-58.1189 54.6200 1 -5 3 9 512.374 85.3187 6 -5 3 8 377.066 73.4485 6 -5 3 7 397.517 71.7611 6 -5 3 6 12.8070 40.8982 6 -5 3 5 745.033 78.2849 6 -5 3 4 245.869 52.8119 6 5 -3 -3 33.7751 35.2216 3 -5 3 3 10.6910 34.9478 6 5 -3 -2-12.1265 36.3024 3 -5 3 2 31.2746 37.6198 6 -5 3 1 478.354 55.5807 6 -5 3 1 447.620 49.6017 4 5 -3 -1 357.023 50.1679 3 -5 3 0 2428.83 100.393 6 -5 3 0 2357.01 98.1393 4 5 -3 0 2282.58 103.539 3 -5 3 -1 9339.02 180.457 6 -5 3 -1 9239.69 188.849 4 5 -3 1 8930.60 199.560 3 -5 3 -2 3097.76 99.7986 6 -5 3 -2 3132.93 112.974 4 5 -3 2 2986.08 121.474 3 -5 3 -3 2383.02 100.650 4 5 -3 3 2300.90 109.869 3 5 -3 4 252.320 54.7630 3 5 -3 5 1877.04 104.221 3 5 -3 6 397.030 63.8870 3 5 -3 7 278.982 57.1404 3 5 -3 8 944.299 86.8899 3 5 -3 9 170.979 56.3144 3 -5 3 -10 73.0336 49.6095 1 -5 3 -11 164.474 66.8269 1 -5 3 -12-84.9652 59.3689 1 -5 2 9 47.0871 57.2132 6 -5 2 8 44.7272 49.3193 6 -5 2 7 141.818 52.8931 6 -5 2 6 771.075 78.9148 6 -5 2 5 190.196 48.8878 6 -5 2 4 566.924 64.2481 6 -5 2 3 5074.54 157.760 6 5 -2 -2 88.6816 39.9652 3 -5 2 2 103.762 38.0783 6 5 -2 -1 3804.35 126.291 3 -5 2 1 3861.86 125.759 4 -5 2 1 3859.79 124.517 6 5 -2 0 806.460 68.3378 3 -5 2 0 758.208 59.3299 6 -5 2 0 856.873 64.3286 4 -5 2 -1 5867.30 137.288 6 -5 2 -1 5890.35 152.244 4 5 -2 1 5494.72 152.221 3 5 -2 2 259.916 51.9133 3 -5 2 -2 220.301 33.5286 6 -5 2 -2 240.029 38.9082 4 5 -2 3 14.1769 37.9513 3 5 -2 4 3662.76 133.001 3 5 -2 5 2237.77 108.963 3 5 -2 6 1033.68 79.0530 3 5 -2 7 243.443 53.3007 3 -5 2 -7 344.352 60.0987 1 5 -2 8 44.1233 43.3445 3 -5 2 -8 92.0735 47.0446 1 5 -2 9 67.8217 43.2183 3 -5 2 -9 142.459 53.8222 1 -5 2 -10 21.0135 47.0702 1 -5 2 -11-36.1003 64.8071 1 -5 2 -12 32.3174 52.5950 1 -5 1 10 9.32010 62.1153 6 -5 1 9 495.088 77.8424 6 -5 1 8 543.364 76.1055 6 -5 1 7 873.904 82.6878 6 -5 1 6 735.456 76.3367 6 -5 1 5 1909.01 108.779 6 -5 1 4 232.239 46.9826 6 -5 1 3 858.750 71.9895 6 -5 1 2 1439.77 82.5158 6 -5 1 2 1432.27 81.5421 4 5 -1 -1 4029.16 126.584 3 -5 1 1 3965.84 125.120 6 -5 1 1 3972.05 126.703 4 5 -1 0 11740.6 214.969 3 -5 1 0 11893.0 200.385 6 -5 1 0 11907.9 214.686 4 -5 1 0 12058.1 177.495 1 5 -1 1 4222.09 131.999 3 -5 1 -1 4231.08 112.919 6 -5 1 -1 4252.81 128.327 4 -5 1 -1 4259.02 115.498 1 5 -1 2 92.2168 37.3384 3 -5 1 -2 171.364 30.6080 6 -5 1 -2 115.233 31.1184 4 -5 1 -2 113.493 35.7090 1 -5 1 -3 7262.25 170.118 1 5 -1 3 7006.95 170.193 3 5 -1 4 161.460 40.5865 3 -5 1 -4 192.396 44.5619 1 -5 1 -5 450.974 58.7115 1 5 -1 5 444.975 58.9904 3 5 -1 6 151.391 47.9748 3 -5 1 -6 140.071 48.8636 1 -5 1 -7 357.270 60.8531 1 5 -1 7 298.401 50.9599 3 -5 1 -8 608.289 69.7466 1 5 -1 8 693.780 69.9688 3 -5 1 -9 94.4515 46.6077 1 5 -1 9 148.978 50.2969 3 -5 1 -10 153.160 55.6543 1 -5 1 -11 55.6921 53.9616 1 -5 1 -12 49.8822 54.3196 1 -5 1 -13-26.4796 65.9240 1 -5 0 10 229.111 65.5797 6 -5 0 9 4.36240 45.9995 6 -5 0 8 81.6561 48.9214 6 -5 0 7 25.0441 38.3667 6 -5 0 6 468.317 65.4621 6 -5 0 5 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372.416 78.6490 2 8 8 3 111.343 58.5354 2 8 8 4 82.9246 64.2398 2 8 8 5 103.500 69.0214 2 8 8 6 33.3543 65.3252 2 8 8 7 246.060 86.6639 2 8 8 8-41.4063 69.6439 2 -8 -9 -1 125.723 58.1123 6 8 9 3 20.7297 66.2971 2 8 9 4-10.1963 59.6381 2 -9 4 -2 447.057 60.1646 4 -9 4 -3 281.099 54.7563 4 -9 3 -1 1365.03 106.975 4 9 -3 2-29.4406 62.9924 3 9 -3 3 154.307 62.9051 3 -9 3 -3 214.835 47.2898 4 -9 3 -5 185.888 42.6035 4 -9 3 -6-60.3480 33.1194 4 -9 3 -6 422.350 86.4829 1 -9 2 2 605.485 94.0446 6 -9 2 0 368.528 63.0798 4 -9 2 -1-63.3515 39.3953 4 -9 2 -2 1078.64 98.1889 4 9 -2 3 821.292 100.050 3 -9 2 -3 619.248 73.9011 4 9 -2 4 45.6054 65.1873 3 -9 2 -4 37.5205 26.4223 4 9 -2 5 382.947 81.1370 3 -9 2 -5 199.045 45.7919 4 -9 2 -6 31.7086 58.9179 1 -9 2 -6-34.9524 17.8336 4 -9 2 -7 75.2347 62.4929 1 -9 2 -7 331.902 57.2476 4 -9 1 2-36.9226 62.2408 6 -9 1 1 897.964 91.4799 4 -9 1 0 204.599 56.7683 4 -9 1 -1 9.91834 36.0441 4 -9 1 -2 44.3376 39.4364 4 -9 1 -4 104.933 42.6649 4 9 -1 5 289.596 78.8282 3 -9 1 -5 131.855 41.9292 4 9 -1 6 774.900 100.125 3 -9 1 -6 759.581 93.1567 1 -9 1 -6 949.485 92.7938 4 -9 1 -7-58.9451 57.5538 1 -9 1 -7-30.0296 19.1528 4 -9 0 2 11.0513 41.0642 6 -9 0 1 203.606 55.0918 4 -9 0 0 142.159 51.0838 4 -9 0 -1 565.596 77.6662 4 -9 0 -2 2076.00 131.853 4 -9 0 -3 2072.26 131.602 4 -9 0 -5 488.801 70.2644 4 -9 0 -6 254.752 69.3167 1 -9 0 -6 219.228 49.6420 4 -9 0 -7 133.922 71.8432 1 -9 -1 2 650.189 85.2090 6 -9 -1 1 1859.00 123.224 6 -9 -1 1 2047.05 131.759 4 -9 -1 0 795.146 86.1080 4 -9 -1 -1 7.25791 42.1126 4 -9 -1 -3 157.227 53.7465 4 -9 -1 -4 445.225 64.0367 4 -9 -1 -5 126.375 56.3897 1 -9 -1 -5 78.4166 38.4050 4 -9 -1 -6 122.921 39.2400 4 -9 -1 -6 261.305 66.0078 1 -9 -1 -7 153.193 63.5942 1 -9 -2 2 0.00000 42.3562 6 -9 -2 1-70.7316 55.0766 6 -9 -2 1 164.734 52.3973 4 -9 -2 0 117.191 43.5848 4 -9 -2 -1 22.2961 39.6847 4 -9 -2 -2 620.666 80.1822 4 -9 -2 -3 141.485 51.4529 4 -9 -2 -4 41.1141 41.6095 4 -9 -2 -5-11.0359 46.9046 1 -9 -2 -5 137.631 47.7551 4 -9 -2 -6 9.51505 52.6944 1 -9 -2 -7 22.9962 60.9716 1 -9 -2 -8 308.619 76.9278 1 -9 -3 2 461.667 70.2697 4 -9 -3 2 321.684 70.8320 6 -9 -3 1 690.539 85.3433 6 -9 -3 1 938.734 92.8697 4 -9 -3 0 48.5385 45.5908 4 -9 -3 -1 38.4042 39.8506 4 -9 -3 -2 52.7915 42.8457 4 -9 -3 -4 310.290 62.4268 4 -9 -3 -5 141.057 60.9620 1 -9 -3 -5-0.33390 36.0118 4 -9 -3 -6 621.162 85.2366 1 -9 -3 -7 297.592 76.0164 1 -9 -3 -8-118.168 66.9282 1 -9 -4 2-34.8236 57.1929 6 -9 -4 2 102.223 49.5198 4 -9 -4 1 18.6216 46.1009 6 -9 -4 1 195.232 54.4236 4 -9 -4 0 267.039 55.5388 4 -9 -4 -1-25.1928 47.4847 4 -9 -4 -2 574.862 77.0255 4 -9 -4 -3 461.836 67.9570 4 -9 -4 -4 94.5546 45.8755 4 -9 -4 -5-52.0788 56.8754 1 -9 -4 -6 17.0471 55.7016 1 -9 -4 -7 176.959 71.5095 1 -9 -5 2 516.217 67.0249 4 -9 -5 1 629.026 82.8482 6 -9 -5 1 876.435 84.3436 4 -9 -5 0-35.8800 52.2813 6 -9 -5 0 151.526 45.3438 4 9 5 1-89.2548 63.0897 2 -9 -5 -1-18.9820 47.8887 4 9 5 2 253.533 67.6290 2 -9 -5 -2 304.956 64.9009 4 -9 -5 -3 5.71348 35.9584 4 -9 -5 -4 683.460 86.7195 4 -9 -5 -5-74.8275 42.6324 4 -9 -5 -6 581.259 86.6123 1 -9 -5 -7 259.185 66.4364 1 -9 -6 1 169.234 55.0619 6 9 6 0 280.896 79.6608 2 -9 -6 0 163.164 57.0447 6 -9 -6 0 245.280 54.3685 4 9 6 1 315.870 74.1965 2 -9 -6 -1 96.6163 42.0122 4 9 6 2 242.193 70.0535 2 -9 -6 -2 312.601 56.9488 4 9 6 3 278.141 69.7145 2 -9 -6 -3 200.148 45.9431 4 9 6 4 119.652 68.3639 2 -9 -6 -4 86.7131 40.8932 4 -9 -7 0 171.027 59.1528 6 9 7 1 86.0337 63.4148 2 9 7 2 35.5139 63.5178 2 9 7 3-15.5301 67.5690 2 -9 -7 -3-65.4565 35.2720 4 9 7 4 476.631 86.5615 2 -9 -7 -4 334.694 56.5348 4 9 7 6 263.591 80.9834 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 84417 _shelx_res_file ; TITL GSH22 P-1 CELL 0.71073 7.74260 10.42900 10.93400 85.51000 76.92000 81.04000 ZERR 2 0.00070 0.00100 0.00100 0.01000 0.01000 0.01000 LATT 1 SFAC C H N O CL S UNIT 30 26 6 6 4 2 PLAN 30 FMAP 2 SHEL 11 0.8 SIZE 0.48 0.36 0.10 L.S. 4 MPLA 5 S1 N1 C7 C8 O3 MPLA 6 C1 C2 C3 C4 C5 C6 MPLA 6 C10 C11 C12 C13 C14 C15 MPLA 5 C9 N3 N2 C8 O3 BOND $H DFIX 0.86 0.02 N1 H1N N2 H2N HTAB N1 O3_$1 HTAB N2 O3_$2 EQIV $1 -x+1, -y+1, -z+1 EQIV $2 -x+2, -y+1, -z+1 CONF ACTA WGHT 0.032100 0.393800 FVAR 3.44494 C1 1 0.174632 0.607634 0.844023 11.00000 0.04758 0.04543 = 0.04973 0.00055 -0.00620 -0.00402 C2 1 0.189749 0.719192 0.898519 11.00000 0.06855 0.06239 = 0.07131 -0.01578 -0.00023 -0.01285 AFIX 43 H2 2 0.302302 0.739941 0.898500 11.00000 -1.20000 AFIX 0 C3 1 0.037824 0.799722 0.952928 11.00000 0.10473 0.06167 = 0.07124 -0.01378 0.01069 0.00444 AFIX 43 H3 2 0.047323 0.875608 0.988753 11.00000 -1.20000 AFIX 0 C4 1 -0.127030 0.767470 0.953974 11.00000 0.07868 0.07737 = 0.05644 0.01207 0.01224 0.02641 C5 1 -0.144801 0.655081 0.904154 11.00000 0.04739 0.10475 = 0.06437 0.01928 -0.00396 0.00337 AFIX 43 H5 2 -0.257889 0.633020 0.908275 11.00000 -1.20000 AFIX 0 C6 1 0.007932 0.574167 0.847293 11.00000 0.05044 0.06631 = 0.05971 0.00427 -0.01043 -0.00825 AFIX 43 H6 2 -0.002160 0.498231 0.811810 11.00000 -1.20000 AFIX 0 C7 1 0.559739 0.672653 0.604585 11.00000 0.03801 0.04036 = 0.07585 -0.01509 -0.00398 -0.00496 AFIX 23 H7A 2 0.550411 0.719822 0.679363 11.00000 -1.20000 H7B 2 0.537579 0.735668 0.537807 11.00000 -1.20000 AFIX 0 C8 1 0.748342 0.600211 0.566963 11.00000 0.03743 0.03244 = 0.04501 -0.00287 -0.00756 -0.00410 C9 1 0.973754 0.848446 0.618386 11.00000 0.03601 0.03329 = 0.05132 -0.00325 -0.00788 -0.00354 AFIX 43 H9 2 1.090999 0.807426 0.594299 11.00000 -1.20000 AFIX 0 C10 1 0.936810 0.981591 0.662185 11.00000 0.03917 0.02890 = 0.04517 -0.00178 -0.00775 -0.00350 C11 1 1.070516 1.051504 0.675287 11.00000 0.04019 0.03712 = 0.05254 -0.00209 -0.01134 -0.00631 C12 1 1.032192 1.177692 0.714938 11.00000 0.06044 0.03966 = 0.06897 -0.00704 -0.01785 -0.01643 AFIX 43 H12 2 1.123864 1.221704 0.724027 11.00000 -1.20000 AFIX 0 C13 1 0.857249 1.237402 0.740776 11.00000 0.07496 0.03224 = 0.07708 -0.01237 -0.01530 -0.00291 AFIX 43 H13 2 0.830620 1.322359 0.766855 11.00000 -1.20000 AFIX 0 C14 1 0.721258 1.171707 0.728135 11.00000 0.05083 0.04143 = 0.08570 -0.01241 -0.00683 0.00513 AFIX 43 H14 2 0.603184 1.212382 0.745156 11.00000 -1.20000 AFIX 0 C15 1 0.760995 1.045696 0.690224 11.00000 0.04138 0.03907 = 0.07372 -0.00721 -0.00964 -0.00583 AFIX 43 H15 2 0.668121 1.001930 0.683057 11.00000 -1.20000 AFIX 0 N1 3 0.424120 0.587240 0.629228 11.00000 0.04121 0.06168 = 0.05758 -0.01711 -0.00386 -0.01814 H1N 2 0.383150 0.568853 0.568855 11.00000 -1.20000 N2 3 0.882042 0.665602 0.571555 11.00000 0.03396 0.03047 = 0.06005 -0.00926 -0.00528 -0.00331 H2N 2 0.989721 0.630876 0.544024 11.00000 -1.20000 N3 3 0.843016 0.790183 0.613922 11.00000 0.04048 0.02984 = 0.05289 -0.00566 -0.00856 -0.00516 O1 4 0.508989 0.513143 0.828194 11.00000 0.05769 0.08224 = 0.08955 -0.00947 -0.03135 0.00290 O2 4 0.318007 0.391496 0.738780 11.00000 0.06959 0.03843 = 0.10988 -0.01163 -0.01317 -0.00786 O3 4 0.777753 0.487845 0.531162 11.00000 0.03933 0.03417 = 0.07249 -0.01528 -0.01153 -0.00302 CL1 5 -0.317362 0.872094 1.018930 11.00000 0.11775 0.14002 = 0.10469 0.01513 0.03318 0.06949 CL2 5 1.295021 0.981931 0.639264 11.00000 0.03913 0.06168 = 0.10916 -0.01815 -0.01808 -0.00662 S1 6 0.369388 0.511591 0.762644 11.00000 0.04276 0.04325 = 0.07219 -0.00925 -0.01134 -0.00285 HKLF 4 REM GSH22 P-1 REM R1 = 0.0460 for 2359 Fo > 4sig(Fo) and 0.0788 for all 3417 data REM 223 parameters refined using 2 restraints END WGHT 0.0317 0.3940 REM Highest difference peak 0.240, deepest hole -0.290, 1-sigma level 0.051 Q1 1 0.2638 0.5636 0.8066 11.00000 0.05 0.24 Q2 1 1.2329 0.9732 0.7567 11.00000 0.05 0.20 Q3 1 -0.3221 0.8852 1.0574 11.00000 0.05 0.20 Q4 1 0.5412 0.6800 0.7557 11.00000 0.05 0.19 Q5 1 1.1130 1.1341 0.5506 11.00000 0.05 0.18 Q6 1 0.4517 0.5150 0.6643 11.00000 0.05 0.18 Q7 1 0.2332 0.4325 0.7029 11.00000 0.05 0.17 Q8 1 -0.3779 0.8439 0.9566 11.00000 0.05 0.17 Q9 1 0.1218 0.8495 0.8108 11.00000 0.05 0.16 Q10 1 0.8581 1.0258 0.6477 11.00000 0.05 0.15 Q11 1 0.3228 0.9478 0.8421 11.00000 0.05 0.15 Q12 1 0.7342 0.7809 0.6640 11.00000 0.05 0.15 Q13 1 0.7333 1.0972 0.5229 11.00000 0.05 0.15 Q14 1 0.8212 0.9016 0.7703 11.00000 0.05 0.15 Q15 1 0.1749 0.9432 0.8578 11.00000 0.05 0.15 Q16 1 1.3791 0.9611 0.5337 11.00000 0.05 0.15 Q17 1 1.3007 0.9822 0.8253 11.00000 0.05 0.15 Q18 1 0.6553 0.6362 0.6020 11.00000 0.05 0.15 Q19 1 0.6747 0.4707 0.5817 11.00000 0.05 0.15 Q20 1 0.3431 0.6065 0.6791 11.00000 0.05 0.14 Q21 1 0.6152 1.0765 0.5458 11.00000 0.05 0.14 Q22 1 0.4898 0.6219 0.6275 11.00000 0.05 0.14 Q23 1 -0.0331 0.7432 1.0984 11.00000 0.05 0.14 Q24 1 0.1076 0.6000 0.7969 11.00000 0.05 0.14 Q25 1 -0.1367 0.7371 0.7983 11.00000 0.05 0.14 Q26 1 0.6699 1.2217 0.5783 11.00000 0.05 0.14 Q27 1 0.1073 0.6151 0.7069 11.00000 0.05 0.14 Q28 1 0.4672 0.4789 0.5821 11.00000 0.05 0.14 Q29 1 0.1219 0.6572 1.0455 11.00000 0.05 0.14 Q30 1 1.1783 1.0566 0.8149 11.00000 0.05 0.13 ; _shelx_res_checksum 25175 _shelxl_version_number 2014/6 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.1746(3) 0.6076(2) 0.8440(2) 0.0487(6) Uani d 1 . . C C2 0.1897(4) 0.7192(3) 0.8985(3) 0.0687(8) Uani d 1 . . H H2 0.3023 0.7399 0.8985 0.082 Uiso calc 1 . . C C3 0.0378(5) 0.7997(3) 0.9529(3) 0.0852(11) Uani d 1 . . H H3 0.0473 0.8756 0.9888 0.102 Uiso calc 1 . . C C4 -0.1270(5) 0.7675(4) 0.9540(3) 0.0801(11) Uani d 1 . . C C5 -0.1448(4) 0.6551(4) 0.9042(3) 0.0763(10) Uani d 1 . . H H5 -0.2579 0.6330 0.9083 0.092 Uiso calc 1 . . C C6 0.0079(4) 0.5742(3) 0.8473(3) 0.0595(7) Uani d 1 . . H H6 -0.0022 0.4982 0.8118 0.071 Uiso calc 1 . . C C7 0.5597(3) 0.6727(2) 0.6046(3) 0.0521(7) Uani d 1 . . H H7A 0.5504 0.7198 0.6794 0.063 Uiso calc 1 . . H H7B 0.5376 0.7357 0.5378 0.063 Uiso calc 1 . . C C8 0.7483(3) 0.6002(2) 0.5670(2) 0.0386(5) Uani d 1 . . C C9 0.9738(3) 0.8484(2) 0.6184(2) 0.0405(6) Uani d 1 . . H H9 1.0910 0.8074 0.5943 0.049 Uiso calc 1 . . C C10 0.9368(3) 0.9816(2) 0.6622(2) 0.0381(5) Uani d 1 . . C C11 1.0705(3) 1.0515(2) 0.6753(2) 0.0430(6) Uani d 1 . . C C12 1.0322(4) 1.1777(2) 0.7149(3) 0.0545(7) Uani d 1 . . H H12 1.1239 1.2217 0.7240 0.065 Uiso calc 1 . . C C13 0.8572(4) 1.2374(3) 0.7408(3) 0.0616(8) Uani d 1 . . H H13 0.8306 1.3224 0.7669 0.074 Uiso calc 1 . . C C14 0.7213(4) 1.1717(3) 0.7281(3) 0.0614(8) Uani d 1 . . H H14 0.6032 1.2124 0.7452 0.074 Uiso calc 1 . . C C15 0.7610(3) 1.0457(2) 0.6902(3) 0.0516(7) Uani d 1 . . H H15 0.6681 1.0019 0.6831 0.062 Uiso calc 1 . . N N1 0.4241(3) 0.5872(2) 0.6292(2) 0.0526(6) Uani d 1 . . H H1N 0.383(3) 0.569(3) 0.569(2) 0.063 Uiso d 1 . . N N2 0.8820(3) 0.66560(18) 0.5716(2) 0.0420(5) Uani d 1 . . H H2N 0.990(2) 0.631(2) 0.544(2) 0.050 Uiso d 1 . . N N3 0.8430(2) 0.79018(18) 0.61392(19) 0.0411(5) Uani d 1 . . O O1 0.5090(3) 0.5131(2) 0.8282(2) 0.0751(6) Uani d 1 . . O O2 0.3180(3) 0.39150(17) 0.7388(2) 0.0732(6) Uani d 1 . . O O3 0.7778(2) 0.48784(15) 0.53116(17) 0.0483(4) Uani d 1 . . Cl Cl1 -0.31736(16) 0.87209(13) 1.01893(11) 0.1407(6) Uani d 1 . . Cl Cl2 1.29502(9) 0.98193(7) 0.63926(8) 0.0690(3) Uani d 1 . . S S1 0.36939(9) 0.51159(7) 0.76264(7) 0.0529(2) Uani 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0476(15) 0.0454(15) 0.0497(16) -0.0040(12) -0.0062(12) 0.0005(12) C2 0.0685(19) 0.062(2) 0.071(2) -0.0128(16) -0.0002(16) -0.0158(17) C3 0.105(3) 0.062(2) 0.071(2) 0.004(2) 0.011(2) -0.0138(18) C4 0.079(2) 0.077(2) 0.056(2) 0.026(2) 0.0122(17) 0.0121(18) C5 0.0474(17) 0.105(3) 0.064(2) 0.0034(18) -0.0040(15) 0.019(2) C6 0.0504(16) 0.0663(19) 0.0597(18) -0.0082(14) -0.0104(14) 0.0043(15) C7 0.0380(13) 0.0404(15) 0.0759(19) -0.0050(11) -0.0040(13) -0.0151(13) C8 0.0374(12) 0.0324(13) 0.0450(14) -0.0041(10) -0.0076(11) -0.0029(11) C9 0.0360(12) 0.0333(13) 0.0513(15) -0.0035(10) -0.0079(11) -0.0032(11) C10 0.0392(12) 0.0289(12) 0.0452(14) -0.0035(10) -0.0077(11) -0.0018(11) C11 0.0402(13) 0.0371(13) 0.0525(16) -0.0063(10) -0.0113(11) -0.0021(12) C12 0.0604(17) 0.0397(15) 0.0690(19) -0.0164(13) -0.0179(14) -0.0070(14) C13 0.075(2) 0.0322(14) 0.077(2) -0.0029(14) -0.0153(16) -0.0124(14) C14 0.0508(16) 0.0414(16) 0.086(2) 0.0051(13) -0.0068(15) -0.0124(15) C15 0.0414(14) 0.0391(14) 0.0737(19) -0.0058(11) -0.0096(13) -0.0072(13) N1 0.0412(12) 0.0617(15) 0.0576(15) -0.0181(11) -0.0039(10) -0.0171(12) N2 0.0340(10) 0.0305(11) 0.0600(14) -0.0033(9) -0.0053(10) -0.0093(10) N3 0.0405(11) 0.0298(10) 0.0529(13) -0.0052(9) -0.0086(9) -0.0057(9) O1 0.0577(12) 0.0822(15) 0.0895(16) 0.0029(11) -0.0313(11) -0.0095(13) O2 0.0696(13) 0.0384(11) 0.1099(18) -0.0079(10) -0.0132(12) -0.0116(11) O3 0.0393(9) 0.0342(9) 0.0725(12) -0.0030(7) -0.0115(8) -0.0153(9) Cl1 0.1177(9) 0.1400(10) 0.1047(8) 0.0695(8) 0.0332(7) 0.0151(7) Cl2 0.0391(4) 0.0617(5) 0.1092(7) -0.0066(3) -0.0181(4) -0.0182(4) S1 0.0428(4) 0.0433(4) 0.0722(5) -0.0029(3) -0.0113(3) -0.0093(3) 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' Cl Cl 0.1484 0.1585 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 . . 120.3(3) ? C2 C1 S1 . . 119.8(2) ? C6 C1 S1 . . 119.8(2) ? C3 C2 C1 . . 119.9(3) ? C3 C2 H2 . . 120.1 ? C1 C2 H2 . . 120.1 ? C4 C3 C2 . . 119.6(3) ? C4 C3 H3 . . 120.2 ? C2 C3 H3 . . 120.2 ? C3 C4 C5 . . 121.4(3) ? C3 C4 Cl1 . . 119.1(3) ? C5 C4 Cl1 . . 119.5(3) ? C4 C5 C6 . . 119.4(3) ? C4 C5 H5 . . 120.3 ? C6 C5 H5 . . 120.3 ? C1 C6 C5 . . 119.4(3) ? C1 C6 H6 . . 120.3 ? C5 C6 H6 . . 120.3 ? N1 C7 C8 . . 112.8(2) ? N1 C7 H7A . . 109.0 ? C8 C7 H7A . . 109.0 ? N1 C7 H7B . . 109.0 ? C8 C7 H7B . . 109.0 ? H7A C7 H7B . . 107.8 ? O3 C8 N2 . . 121.5(2) ? O3 C8 C7 . . 122.1(2) ? N2 C8 C7 . . 116.5(2) ? N3 C9 C10 . . 119.0(2) ? N3 C9 H9 . . 120.5 ? C10 C9 H9 . . 120.5 ? C11 C10 C15 . . 116.6(2) ? C11 C10 C9 . . 123.2(2) ? C15 C10 C9 . . 120.2(2) ? C12 C11 C10 . . 122.1(2) ? C12 C11 Cl2 . . 117.61(19) ? C10 C11 Cl2 . . 120.32(18) ? C13 C12 C11 . . 119.4(2) ? C13 C12 H12 . . 120.3 ? C11 C12 H12 . . 120.3 ? C12 C13 C14 . . 120.2(2) ? C12 C13 H13 . . 119.9 ? C14 C13 H13 . . 119.9 ? C15 C14 C13 . . 119.7(3) ? C15 C14 H14 . . 120.1 ? C13 C14 H14 . . 120.1 ? C14 C15 C10 . . 121.9(2) ? C14 C15 H15 . . 119.0 ? C10 C15 H15 . . 119.0 ? C7 N1 S1 . . 122.21(19) ? C7 N1 H1N . . 119(2) ? S1 N1 H1N . . 119(2) ? C8 N2 N3 . . 119.52(19) ? C8 N2 H2N . . 119.0(17) ? N3 N2 H2N . . 121.4(17) ? C9 N3 N2 . . 117.61(19) ? O1 S1 O2 . . 120.84(13) ? O1 S1 N1 . . 107.43(13) ? O2 S1 N1 . . 107.08(12) ? O1 S1 C1 . . 107.99(13) ? O2 S1 C1 . . 107.31(12) ? N1 S1 C1 . . 105.16(12) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.380(4) ? C1 C6 . 1.381(4) ? C1 S1 . 1.769(3) ? C2 C3 . 1.377(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.367(5) ? C3 H3 . 0.9300 ? C4 C5 . 1.369(5) ? C4 Cl1 . 1.736(3) ? C5 C6 . 1.391(4) ? C5 H5 . 0.9300 ? C6 H6 . 0.9300 ? C7 N1 . 1.447(3) ? C7 C8 . 1.518(3) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 O3 . 1.236(3) ? C8 N2 . 1.337(3) ? C9 N3 . 1.271(3) ? C9 C10 . 1.469(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.394(3) ? C10 C15 . 1.398(3) ? C11 C12 . 1.385(3) ? C11 Cl2 . 1.745(2) ? C12 C13 . 1.376(4) ? C12 H12 . 0.9300 ? C13 C14 . 1.379(4) ? C13 H13 . 0.9300 ? C14 C15 . 1.377(3) ? C14 H14 . 0.9300 ? C15 H15 . 0.9300 ? N1 S1 . 1.604(2) ? N1 H1N . 0.841(16) ? N2 N3 . 1.379(3) ? N2 H2N . 0.852(16) ? O1 S1 . 1.4283(19) ? O2 S1 . 1.4312(19) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1N O3 2_666 0.841(16) 2.011(18) 2.823(3) 162(3) N2 H2N O3 2_766 0.852(16) 2.060(17) 2.897(2) 167(2) C12 H12 O2 1_665 0.93 2.53 3.439(3) 165.5 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . . . . -2.1(4) ? S1 C1 C2 C3 . . . . 174.7(2) ? C1 C2 C3 C4 . . . . 0.9(5) ? C2 C3 C4 C5 . . . . 1.3(5) ? C2 C3 C4 Cl1 . . . . -178.2(2) ? C3 C4 C5 C6 . . . . -2.3(5) ? Cl1 C4 C5 C6 . . . . 177.2(2) ? C2 C1 C6 C5 . . . . 1.1(4) ? S1 C1 C6 C5 . . . . -175.7(2) ? C4 C5 C6 C1 . . . . 1.1(4) ? N1 C7 C8 O3 . . . . 17.0(4) ? N1 C7 C8 N2 . . . . -164.6(2) ? N3 C9 C10 C11 . . . . 177.3(2) ? N3 C9 C10 C15 . . . . -4.3(4) ? C15 C10 C11 C12 . . . . 0.5(4) ? C9 C10 C11 C12 . . . . 179.0(2) ? C15 C10 C11 Cl2 . . . . -178.54(19) ? C9 C10 C11 Cl2 . . . . 0.0(3) ? C10 C11 C12 C13 . . . . -0.9(4) ? Cl2 C11 C12 C13 . . . . 178.1(2) ? C11 C12 C13 C14 . . . . 0.5(4) ? C12 C13 C14 C15 . . . . 0.4(5) ? C13 C14 C15 C10 . . . . -0.8(4) ? C11 C10 C15 C14 . . . . 0.4(4) ? C9 C10 C15 C14 . . . . -178.1(3) ? C8 C7 N1 S1 . . . . 83.6(3) ? O3 C8 N2 N3 . . . . -179.0(2) ? C7 C8 N2 N3 . . . . 2.6(3) ? C10 C9 N3 N2 . . . . 179.6(2) ? C8 N2 N3 C9 . . . . 179.1(2) ? C7 N1 S1 O1 . . . . -17.3(2) ? C7 N1 S1 O2 . . . . -148.5(2) ? C7 N1 S1 C1 . . . . 97.6(2) ? C2 C1 S1 O1 . . . . 36.9(3) ? C6 C1 S1 O1 . . . . -146.3(2) ? C2 C1 S1 O2 . . . . 168.7(2) ? C6 C1 S1 O2 . . . . -14.6(3) ? C2 C1 S1 N1 . . . . -77.6(2) ? C6 C1 S1 N1 . . . . 99.2(2) ? _cod_database_fobs_code 2243863