#------------------------------------------------------------------------------ #$Date: 2021-06-06 18:45:49 +0300 (Sun, 06 Jun 2021) $ #$Revision: 266199 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243847.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_2243847 loop_ _publ_author_name 'Harish Chinthal, Chayanna' 'Yathirajan, Hemmige S.' 'Manju, Nagaraja' 'Kalluraya, Balakrishna' 'Foro, Sabine' 'Glidewell, Christopher' _publ_section_title ; The crystal structures of three disordered 2-substituted benzimidazole esters ; _journal_coeditor_code WM5604 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 473 _journal_page_last 479 _journal_paper_doi 10.1107/S2056989021003364 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C29 H24 N2 O2' _chemical_formula_moiety 'C29 H24 N2 O2' _chemical_formula_sum 'C29 H24 N2 O2' _chemical_formula_weight 432.50 _chemical_name_systematic ; Ethyl 1-propyl-2-(pyren-1-yl)-1H-benzimidazole-5-carboxylate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 95.359(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.467(2) _cell_length_b 8.6860(8) _cell_length_c 14.2420(10) _cell_measurement_reflns_used 4909 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.803 _cell_measurement_theta_min 2.593 _cell_volume 2274.5(4) _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 ; SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL-2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur with Sapphire CCD ; _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_unetI/netI 0.0351 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 9384 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.545 _diffrn_reflns_theta_min 2.593 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.905 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis RED; Oxford Diffraction, 2009) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.263 _exptl_crystal_description block _exptl_crystal_F_000 912 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.240 _refine_diff_density_max 0.150 _refine_diff_density_min -0.168 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 320 _refine_ls_number_reflns 4691 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.1053 _refine_ls_R_factor_gt 0.0520 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.3890P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1233 _refine_ls_wR_factor_ref 0.1474 _reflns_number_gt 2593 _reflns_number_total 4691 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5604sup1.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2243847 _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 0.963 _shelx_estimated_absorpt_t_max 0.981 _shelx_hkl_file ; 3 0 0 29475.5 207.839 2 3 0 0 28520.3 203.604 4 4 0 0 1117.72 13.7155 4 4 0 0 1166.12 14.0888 2 5 0 0 451.233 11.5897 2 5 0 0 445.647 10.9917 4 6 0 0 500.559 12.6460 2 6 0 0 504.203 12.2024 4 7 0 0 176.910 9.40150 4 7 0 0 177.401 10.9790 2 8 0 0 164.608 10.1217 4 8 0 0 179.898 11.8128 2 -8 0 0 176.160 3.75277 1 9 0 0 1546.54 23.1912 4 9 0 0 1624.86 24.1213 2 -9 0 0 1609.80 9.73838 1 10 0 0 17.4130 11.3820 4 10 0 0 9.27785 12.5556 2 -10 0 0 6.28985 2.17697 1 11 0 0 153.765 13.8397 4 11 0 0 159.125 15.7603 2 12 0 0 597.658 21.1857 2 12 0 0 567.973 19.4712 4 13 0 0 154.489 17.2684 2 13 0 0 155.431 15.9317 4 14 0 0 1923.97 34.9674 4 15 0 0 1552.58 34.3496 4 16 0 0 4223.97 53.7197 4 17 0 0 243.522 25.8077 4 18 0 0 759.702 29.8308 4 19 0 0 139.850 21.3859 4 20 0 0 133.477 22.9798 4 21 0 0 8.03847 22.3522 4 22 0 0 86.8446 24.6550 4 23 0 0 44.2890 22.4456 4 1 -1 0 25536.0 174.059 0 2 -1 0 23.4095 5.26464 4 2 -1 0 14.4307 4.81331 0 -3 1 0 1494.82 11.0032 0 3 -1 0 1456.10 13.5103 2 3 -1 0 1464.23 13.2775 4 3 -1 0 1473.11 11.3123 0 3 1 0 1516.23 12.3381 2 -4 1 0 39.8505 4.71128 0 4 1 0 52.8803 6.88653 2 4 -1 0 43.1412 6.90857 4 4 1 0 42.3201 7.48052 4 4 -1 0 46.3442 7.21348 2 5 1 0 5091.66 27.9361 2 5 1 0 4917.41 30.3084 4 5 -1 0 4989.61 29.1109 4 5 -1 0 5029.70 30.1981 2 -5 1 0 4984.94 18.7873 0 6 -1 0 240.099 11.1369 2 6 1 0 223.567 9.60225 4 6 -1 0 238.842 10.2716 4 -6 1 0 234.828 5.19828 0 6 1 0 240.445 9.62516 2 6 -1 0 250.983 4.74060 1 7 -1 0 6723.76 19.7876 1 7 -1 0 6583.76 40.1383 2 7 1 0 6804.63 38.6036 2 7 1 0 6657.49 40.3389 4 7 -1 0 6666.02 39.1752 4 -7 1 0 6599.96 20.8053 0 8 1 0 934.204 18.4426 4 8 1 0 965.926 18.3336 2 8 -1 0 978.240 19.5239 2 8 -1 0 910.459 17.6118 4 -8 1 0 892.212 7.83055 0 -9 1 0 14.8199 2.50002 0 9 1 0 29.8857 11.4265 2 9 1 0 14.9386 9.87408 4 9 -1 0 25.0425 12.3825 2 9 -1 0 10.7107 10.2637 4 10 -1 0 866.693 20.9089 2 10 1 0 848.249 19.8358 4 10 1 0 870.187 20.0896 2 10 -1 0 862.072 19.6475 4 11 -1 0 250.039 14.5143 4 11 1 0 309.452 16.5145 2 11 1 0 255.636 14.9776 4 12 1 0 618.187 20.3771 2 12 1 0 640.267 20.8733 4 12 -1 0 613.583 19.6902 4 13 1 0 633.648 21.7784 2 13 1 0 580.014 21.8425 4 13 -1 0 562.736 20.8920 4 14 -1 0 621.427 24.3297 4 14 1 0 667.192 24.5890 4 14 1 0 633.137 24.8444 2 15 1 0 2040.94 37.9161 4 15 -1 0 2036.12 38.2539 4 16 -1 0 44.6517 21.4225 4 16 1 0 24.5292 21.4809 4 17 -1 0 3094.76 48.2165 4 17 1 0 2945.00 47.8336 4 18 -1 0 695.576 29.5993 4 18 1 0 711.904 30.4005 4 19 1 0 79.6675 22.1961 4 19 -1 0 38.9084 20.5177 4 20 -1 0 29.7024 21.2083 4 20 1 0 17.1224 21.1763 4 21 -1 0-15.4490 20.4707 4 21 1 0-31.7415 22.9343 4 22 1 0 76.1403 26.1326 4 22 -1 0 105.569 23.9294 4 23 1 0-44.7904 25.4025 4 23 -1 0-8.11486 24.1433 4 0 -2 0 40510.4 72.3395 4 1 -2 0 19844.8 49.9147 4 2 -2 0 2362.47 18.6500 4 2 -2 0 2354.25 20.4682 0 3 -2 0 2904.25 21.9515 0 3 -2 0 2937.27 21.8326 4 3 2 0 2901.54 16.0827 2 4 -2 0 8444.34 37.9699 4 4 -2 0 8750.29 36.6403 0 4 2 0 8628.81 31.2264 2 5 -2 0 322.970 9.06613 0 5 2 0 326.085 8.99667 2 5 -2 0 351.250 11.0516 4 6 2 0 1439.94 17.2438 2 6 -2 0 1416.59 19.0080 4 7 -2 0 2197.43 24.6432 4 7 2 0 2178.02 22.8644 2 8 -2 0 9725.25 52.0540 4 8 2 0 9646.04 48.4354 2 9 -2 0 36.5797 10.4688 4 9 2 0 45.8132 11.4937 4 9 -2 0 35.9834 4.80293 1 9 2 0 36.6302 11.2881 2 10 2 0 479.819 15.6378 2 10 -2 0 478.872 16.9340 4 10 2 0 449.426 17.2630 4 10 -2 0 364.175 6.91308 1 11 2 0 541.083 17.9541 2 11 2 0 529.507 19.4900 4 11 -2 0 562.186 18.7890 4 12 -2 0 1145.93 25.3131 4 12 2 0 1049.31 24.9402 4 12 2 0 1042.91 23.7550 2 13 2 0 158.735 16.8363 4 13 -2 0 146.303 16.4959 4 13 2 0 196.661 16.6687 2 14 -2 0 503.265 22.3392 4 14 2 0 469.217 23.3633 4 14 2 0 514.324 21.7289 2 15 2 0 256.165 22.6885 4 15 -2 0 274.717 20.8401 4 16 -2 0 99.4181 20.5809 4 16 2 0 77.0388 21.4499 4 17 2 0 680.811 28.8496 4 17 -2 0 765.616 28.3376 4 18 2 0 20.5959 20.5369 4 18 -2 0 0.94043 18.3555 4 19 2 0 76.7689 21.3779 4 19 -2 0 55.8298 21.6508 4 20 -2 0 15.1132 22.5743 4 20 2 0 29.4798 18.7652 4 21 -2 0 48.9437 23.2849 4 22 -2 0-23.0814 18.3631 4 23 -2 0 33.9167 26.3490 4 0 -3 0-3.65001 8.25653 4 0 -3 0 0.08429 6.10624 3 1 -3 0 6267.87 40.1485 0 1 -3 0 6499.73 35.8658 4 -1 -3 0 6261.55 28.7151 3 -2 -3 0 7478.61 28.9916 3 2 -3 0 7610.31 43.2839 0 2 -3 0 7706.20 39.1121 4 3 3 0 7924.17 25.9440 2 -3 -3 0 7868.93 26.9096 3 3 -3 0 8430.41 41.1638 4 3 -3 0 8403.12 44.8344 0 4 3 0 448.226 8.21194 2 4 -3 0 466.695 13.2055 0 4 -3 0 439.028 12.3595 4 5 -3 0 2184.85 23.8376 0 5 3 0 2199.82 18.2151 2 5 -3 0 2208.76 23.9867 4 6 -3 0 1504.01 20.2233 0 6 -3 0 1538.20 21.6920 4 6 3 0 1526.48 17.3190 2 7 -3 0 6404.92 43.2055 4 7 -3 0 6358.47 38.1109 0 7 3 0 6319.06 36.6729 2 8 3 0 2443.29 25.4756 2 8 -3 0 2538.05 29.4633 4 9 -3 0 2264.33 29.4527 4 9 3 0 2214.34 25.9965 2 10 3 0 31.6962 10.7409 2 10 -3 0 27.5081 12.2355 4 11 3 0 4.14761 11.1445 2 11 -3 0-0.38109 11.8042 4 12 3 0 4.21863 11.5258 2 12 -3 0 6.70408 12.8243 4 13 -3 0 132.903 15.8777 4 13 3 0 181.351 16.3275 2 14 -3 0 478.393 22.1850 4 14 3 0 412.864 19.6601 2 15 -3 0 9.67812 17.3826 4 16 -3 0 28.3845 20.1207 4 17 -3 0 68.4814 19.0024 4 18 -3 0 31.2579 18.4392 4 19 -3 0 61.2192 20.0203 4 20 -3 0 6.82416 20.5805 4 21 -3 0 15.7585 21.6237 4 22 -3 0 15.3276 21.5242 4 0 -4 0 1456.08 21.7408 4 0 -4 0 1349.28 17.9469 3 0 -4 0 1403.92 24.5982 0 1 -4 0 117.678 13.3073 0 -1 4 0 117.233 4.97047 2 -1 -4 0 120.685 11.5031 4 1 -4 0 120.989 9.65377 3 -1 -4 0 118.464 7.92550 3 1 -4 0 122.299 11.3646 4 2 -4 0 1044.09 21.7686 0 -2 -4 0 1026.06 14.0782 3 2 -4 0 1049.46 18.7956 4 -3 -4 0 2885.36 20.3224 3 3 -4 0 2943.12 28.8142 4 3 -4 0 2924.98 31.9822 0 4 -4 0 1192.59 22.2612 0 4 4 0 1221.62 11.8447 2 4 -4 0 1269.26 20.8905 4 5 -4 0 700.060 17.0024 4 5 4 0 659.477 10.7133 2 5 -4 0 681.440 18.0160 0 6 -4 0 61.6337 11.4640 4 6 4 0 62.7364 6.85086 2 6 -4 0 53.0961 9.98776 0 7 -4 0 18.6450 9.03748 0 7 -4 0 19.6927 10.7162 4 7 4 0 13.9425 7.58042 2 8 -4 0 1142.00 20.2773 0 8 4 0 1128.55 18.1406 2 8 -4 0 1137.69 22.6719 4 9 -4 0 517.824 18.1867 4 9 4 0 478.034 14.0458 2 10 -4 0 6.41101 11.9751 4 10 4 0 5.78007 9.81886 2 11 -4 0 10.4366 13.5562 4 11 4 0 13.5296 10.6798 2 12 -4 0-6.25424 13.7719 4 12 4 0 11.3729 11.6907 2 13 -4 0 71.2275 16.7963 4 13 4 0 50.6076 14.2461 2 14 -4 0-3.90670 16.7239 4 15 -4 0 121.333 18.8953 4 16 -4 0 13.8772 16.9170 4 17 -4 0 19.6425 22.5281 4 18 -4 0 13.6064 19.3740 4 19 -4 0 102.488 19.5845 4 20 -4 0 99.6312 24.4616 4 21 -4 0 38.2012 35.8831 4 22 -4 0 58.4598 21.8902 3 22 -4 0 67.3656 25.2197 4 0 -5 0-3.46346 12.4257 4 0 -5 0-6.09929 9.85214 0 0 -5 0-0.92609 8.55511 3 -1 -5 0 970.897 21.7837 4 -1 -5 0 944.660 17.0371 3 1 -5 0 941.748 18.7700 3 1 -5 0 927.776 20.6152 4 1 -5 0 942.028 23.8423 0 -2 -5 0 1532.89 19.5536 3 2 -5 0 1498.31 24.1820 4 2 -5 0 1442.56 26.0819 0 2 -5 0 1486.54 23.9090 3 3 -5 0 965.759 20.8030 4 3 -5 0 937.626 22.0505 0 -3 -5 0 658.712 12.0308 3 4 -5 0 1655.37 28.7165 0 4 -5 0 1681.12 26.1615 4 5 -5 0 865.462 22.4717 0 5 -5 0 831.162 20.6265 4 6 -5 0 9.78170 11.2457 4 6 -5 0 4.10162 11.7328 0 7 -5 0 32.3139 11.8501 4 7 -5 0 14.9351 10.0994 0 8 -5 0 129.969 10.6761 0 8 -5 0 187.261 14.5869 4 9 -5 0 131.467 14.2290 4 10 -5 0 55.7443 12.9443 4 11 -5 0-5.30012 13.1284 4 12 -5 0 28.8170 15.6289 4 13 -5 0 44.0912 15.6211 4 14 -5 0 335.851 20.8542 4 15 -5 0 18.6081 17.5086 4 16 -5 0 1.91993 16.9812 4 17 -5 0 32.8318 20.4248 4 18 -5 0 23.1974 17.2874 4 19 -5 0 30.4510 22.8571 4 20 -5 0 16.0495 20.5049 3 20 -5 0 31.7947 19.8008 4 0 -6 0 240.799 16.6059 4 0 -6 0 196.954 13.0510 3 -1 -6 0 71.8932 9.10049 3 1 -6 0 120.990 14.8581 4 -1 -6 0 110.551 15.3353 4 1 -6 0 108.029 12.4915 3 2 -6 0 119.273 14.0966 4 2 -6 0 119.253 13.5461 3 -2 -6 0 121.793 15.8199 4 3 -6 0 26.5789 12.4543 4 3 -6 0 26.7523 11.4664 3 4 -6 0 138.829 14.6618 4 4 -6 0 137.921 15.1890 3 5 -6 0-4.30778 12.8417 4 5 -6 0-3.82918 12.8674 3 6 -6 0 58.4603 13.5444 4 7 -6 0 21.9020 13.8520 4 8 -6 0 7.42036 12.7196 4 9 -6 0 61.3981 14.5993 4 10 -6 0 116.677 16.7475 4 11 -6 0 42.0974 15.0908 4 12 -6 0-16.4289 15.3459 4 13 -6 0-8.36798 16.5029 4 14 -6 0 30.0678 18.1800 4 15 -6 0 112.304 20.0569 4 16 -6 0 53.4815 20.4231 4 17 -6 0 56.3655 20.7825 4 18 -6 0 51.4938 17.9733 4 18 -6 0 86.9488 23.0956 3 19 -6 0 56.6514 23.7037 3 0 -7 0-0.94460 14.4289 4 -1 -7 0-0.92055 15.4764 4 1 -7 0 0.68368 14.5868 4 1 -7 0-1.10759 10.3450 3 2 -7 0 112.125 15.4311 4 -2 -7 0 108.187 18.2662 4 2 -7 0 94.0933 14.2346 3 3 -7 0 147.762 15.8023 3 -3 -7 0 148.937 18.7578 4 3 -7 0 119.859 15.2639 4 4 -7 0 536.487 21.4409 3 4 -7 0 524.815 21.1108 4 5 -7 0 37.3814 13.9633 4 5 -7 0 72.2009 14.4691 3 6 -7 0 56.7778 15.7001 3 6 -7 0 72.3837 16.0156 4 7 -7 0 179.265 18.3071 3 7 -7 0 200.860 17.4632 4 8 -7 0 97.1973 17.8430 3 8 -7 0 114.910 16.1543 4 9 -7 0 561.870 27.2222 3 9 -7 0 592.864 23.0300 4 10 -7 0 111.660 20.8000 3 10 -7 0 142.600 17.0466 4 11 -7 0 1.22399 16.0418 3 11 -7 0-3.64630 14.9998 4 12 -7 0 2.98758 16.5109 3 12 -7 0 7.58739 16.5121 4 13 -7 0 12.5863 17.6899 3 13 -7 0 4.79718 16.4301 4 14 -7 0 16.6552 16.3494 4 14 -7 0-2.29784 20.3529 3 15 -7 0-33.7989 20.1937 3 16 -7 0-16.3104 18.3889 3 17 -7 0 52.9720 21.3138 3 0 -8 0 191.742 18.8567 4 1 -8 0-5.42738 15.5396 4 -1 -8 0 1.77922 15.6585 4 -2 -8 0 172.457 20.7752 4 2 -8 0 171.579 18.1859 4 3 -8 0 120.199 15.0557 3 3 -8 0 95.2452 16.2981 4 -3 -8 0 137.174 19.6726 4 4 -8 0-15.9422 15.1501 4 4 -8 0-18.9872 16.0224 3 -4 -8 0 8.60436 18.7401 4 5 -8 0 38.1413 15.4492 3 -5 -8 0 49.2002 19.4206 4 5 -8 0 12.0330 15.9894 4 6 -8 0 587.359 26.1388 3 6 -8 0 613.196 24.7118 4 7 -8 0 618.776 25.2226 4 7 -8 0 608.074 28.7604 3 8 -8 0 14.6938 19.7267 3 8 -8 0 40.4723 16.4809 4 9 -8 0 24.0069 19.2963 3 9 -8 0 49.8290 16.2572 4 10 -8 0 10.7696 19.2368 3 10 -8 0-6.24798 17.1676 4 11 -8 0 1.87875 19.2983 3 12 -8 0 10.1073 19.3097 3 13 -8 0 25.7930 19.9884 3 14 -8 0 41.2959 20.4179 3 15 -8 0 22.5178 21.2925 3 0 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34.4599 4 14 -1 2 1874.42 34.0703 4 15 1 2 1908.83 37.6425 4 15 1 2 1934.68 38.7681 2 15 -1 2 1896.54 38.8496 2 15 -1 2 1921.53 36.4162 4 15 -1 2 1942.39 33.9293 3 16 1 2 848.335 29.6640 4 16 -1 2 958.025 31.4655 2 16 -1 2 943.672 28.5006 4 16 1 2 935.476 30.5406 2 16 -1 2 934.038 25.8358 3 17 1 2 5.13891 19.2539 4 17 1 2 23.8703 20.4416 2 17 -1 2 5.78554 17.2852 4 17 -1 2 19.9333 20.8757 2 18 1 2-10.3088 18.0083 4 18 -1 2 20.6012 18.2770 4 18 1 2 31.9371 18.8483 2 18 -1 2 16.3862 20.8390 2 19 1 2 14.8885 21.1479 4 19 1 2 26.7737 22.0801 2 19 -1 2 32.0473 18.2997 4 20 1 2 13.6995 21.1890 4 20 -1 2 18.1997 20.5057 4 21 -1 2-24.3131 21.7467 4 22 -1 2 32.8506 20.5167 4 23 -1 2-2.74610 25.3354 4 22 2 -2-7.94588 21.4734 4 22 -2 -2 66.2505 21.6935 4 21 2 -2 43.4877 19.7660 4 21 -2 -2 17.3122 20.8503 4 20 -2 -2 12.2458 20.5575 4 20 2 -2 7.85115 18.1656 4 19 -2 -2 3.31368 22.0820 4 19 2 -2 7.00704 20.0215 4 18 -2 -2-7.91571 22.0760 4 18 2 -2 43.7668 21.3577 4 17 -2 -2 357.198 26.2932 4 17 2 -2 433.294 26.2682 4 16 2 -2 485.441 26.0695 4 16 -2 -2 491.816 27.2036 4 15 -2 -2 781.394 28.7322 4 15 2 -2 805.123 28.2804 4 14 2 -2 9.77018 16.3027 4 14 -2 -2 3.45664 17.9889 4 13 2 -2 77.6646 16.2606 4 13 -2 -2 84.0262 16.5744 4 12 -2 -2 14.4526 13.6068 4 12 2 -2 9.29900 14.1805 4 11 -2 -2 336.390 17.4004 4 11 2 -2 330.307 17.2458 4 -10 -2 2 37.6362 7.46508 0 10 2 -2 33.7080 12.6561 4 10 -2 -2 37.7360 11.9054 4 9 -2 -2 1429.30 24.7018 4 9 -2 -2 1320.24 12.2249 0 9 2 -2 1360.84 23.6155 4 -9 -2 2 1337.78 17.8220 0 8 2 -2 2330.91 28.1932 4 8 -2 -2 2256.40 28.0831 4 -8 -2 2 2239.66 22.6666 0 8 -2 -2 2231.29 16.8865 0 7 2 -2 3849.02 32.7385 4 -7 -2 2 3798.61 28.4260 0 7 -2 -2 3870.59 33.5864 4 6 -2 -2 85.5752 10.2553 4 6 2 -2 96.2828 9.56379 4 -6 -2 2 74.8813 8.52129 0 -5 -2 2 91.2095 8.47728 0 5 -2 -2 103.625 9.09955 4 5 2 -2 99.8223 8.77728 4 4 -2 -2 4898.08 32.0747 4 -4 -2 2 5038.52 32.1833 0 4 2 -2 4883.83 31.6681 0 3 -2 -2 66.3467 8.87797 4 3 2 -2 61.8582 8.89806 0 -3 -2 2 62.8455 8.69674 0 2 2 -2 1612.24 20.3706 0 2 -2 -2 1645.57 18.8891 4 -2 -2 2 1662.66 19.4463 0 -1 2 2 123029. 481.798 2 1 -2 -2 123433. 577.439 4 0 -2 -2 77112.1 463.242 4 0 2 2 76127.3 382.636 2 1 2 2 110.676 8.32643 2 1 -2 2 101.255 9.83679 3 -1 2 -2 98.3128 11.8139 0 1 -2 2 93.3992 5.50092 4 2 -2 2 16218.2 55.4316 3 -2 2 -2 16684.7 57.3800 0 2 -2 2 16568.4 38.1480 4 2 -2 2 16469.3 41.1424 2 2 2 2 16584.0 46.3707 2 3 -2 2 15225.0 56.4094 3 3 -2 2 15400.2 45.9442 2 3 -2 2 15493.4 40.7792 4 -3 2 -2 15530.6 55.1267 0 3 2 2 15557.5 47.2355 2 4 2 2 7735.65 36.2812 2 4 -2 2 7720.23 36.2263 2 -4 2 -2 7812.09 39.2303 0 4 -2 2 7816.82 42.6492 3 4 -2 2 7665.79 31.8429 4 -5 2 -2 1124.77 16.2406 0 5 -2 2 1090.03 18.2529 3 5 -2 2 1103.45 16.8580 2 5 2 2 1110.43 16.5108 2 5 -2 2 1110.54 14.5611 4 6 2 2 8374.12 42.9799 2 6 -2 2 8302.95 39.7258 4 6 -2 2 8342.96 39.9497 1 -6 2 -2 8155.71 40.0679 0 6 -2 2 8242.13 47.1408 3 6 -2 2 8464.57 45.1256 2 -7 2 -2 180.138 9.34167 0 7 -2 2 150.366 12.6480 3 7 -2 2 166.718 12.8957 2 7 -2 2 188.240 10.0071 4 7 -2 2 174.913 8.71646 1 7 2 2 172.528 11.6480 2 8 -2 2 6080.71 45.3058 3 8 -2 2 5928.30 43.4480 2 8 2 2 5979.23 25.6211 3 8 -2 2 6029.84 39.5751 4 8 -2 2 6061.24 34.1893 1 8 2 2 6071.47 41.9424 2 -8 2 -2 5907.31 35.2071 0 -9 2 -2 193.415 9.15930 0 9 -2 2 190.265 11.9114 4 9 -2 2 168.569 15.0605 2 9 -2 2 196.097 8.45237 1 9 2 2 194.294 13.6166 2 10 -2 2 64.5636 5.59933 1 10 -2 2 83.2303 13.2910 2 10 2 2 95.1913 12.8341 2 -10 2 -2 89.1178 7.60754 0 10 -2 2 88.9291 11.2027 4 11 -2 2 13.6692 11.4789 4 11 -2 2-1.36921 13.6472 2 11 2 2 5.80143 12.4075 2 12 2 2 47.5426 14.5397 2 12 -2 2 51.3837 15.7755 2 12 -2 2 55.6093 12.1259 4 13 2 2 1.30863 15.1900 2 13 -2 2 6.96341 16.8733 2 13 -2 2-13.8130 14.1334 4 14 -2 2 205.609 22.2047 2 14 2 2 210.264 19.6139 2 14 -2 2 179.466 19.2661 4 15 -2 2 176.061 19.9275 4 15 -2 2 200.038 22.4070 2 15 2 2 179.208 20.4480 2 15 -2 2 176.054 19.6544 3 16 -2 2 0.46779 18.8176 2 16 -2 2 15.5516 15.3417 3 16 -2 2 20.1622 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13 -4 -2 1490.85 34.1752 4 12 -4 -2 986.865 27.4512 4 11 -4 -2 267.500 18.5736 4 -10 -4 2 499.059 17.1208 0 10 -4 -2 548.739 20.6710 4 -9 -4 2 1116.65 23.4635 0 9 -4 -2 1168.36 25.4270 4 -8 -4 2-7.04506 9.12085 0 8 -4 -2 3.74357 12.5738 4 8 -4 -2-1.43730 8.99476 0 7 -4 -2 95.2482 13.1550 4 7 -4 -2 89.7257 10.3982 0 -7 -4 2 81.2289 12.1100 0 6 -4 -2 646.693 19.2143 4 -6 -4 2 664.193 19.3534 0 5 -4 -2 610.127 17.6521 4 -5 -4 2 549.668 16.7420 0 -4 -4 2 26.0162 12.3505 0 4 -4 -2 27.9424 10.5913 4 3 -4 -2 24.5441 10.8769 4 -3 -4 2 2.73830 11.0076 0 -2 -4 2-1.62320 7.43740 3 2 -4 -2-6.29582 10.1368 4 -2 -4 2-3.04524 11.6412 0 -2 4 2-0.07770 7.54172 2 -1 -4 2 1231.97 24.2015 0 1 -4 -2 1246.73 22.5430 4 -1 -4 2 1174.81 18.1406 3 -1 4 2 1249.07 15.7710 2 0 -4 2 21.0996 8.63099 3 0 -4 2 20.4593 9.27939 0 0 -4 2 25.2756 8.59472 4 0 4 2 22.2693 6.66190 2 0 -4 -2 32.9471 11.7836 4 1 -4 2 235.760 10.3992 4 1 -4 2 225.959 12.0268 3 -1 -4 -2 249.456 14.8034 4 1 4 2 216.998 7.96515 2 1 -4 2 230.746 13.8032 0 2 4 2 1312.50 15.4203 2 2 -4 2 1293.56 18.2380 4 2 -4 2 1288.49 23.3127 0 -2 4 -2 1363.64 24.5867 0 2 -4 2 1326.45 22.1213 3 3 -4 2 5632.36 44.0637 3 3 -4 2 5580.25 45.0950 0 3 4 2 5601.02 30.6917 2 -3 4 -2 5672.85 45.6065 0 3 -4 2 5541.15 35.0902 4 4 -4 2 8584.10 38.9946 2 4 -4 2 8626.75 55.7470 3 4 -4 2 8514.58 44.5069 4 -4 4 -2 8584.46 54.7511 0 4 4 2 8620.53 39.5836 2 5 4 2 3364.83 27.1049 2 5 -4 2 3372.35 27.8353 2 5 -4 2 3323.90 36.9393 3 -5 4 -2 3434.60 35.5876 0 5 -4 2 3460.23 29.8684 4 6 4 2 2483.03 24.9997 2 6 -4 2 2536.58 27.4467 4 6 -4 2 2448.66 33.2973 3 -6 4 -2 2530.65 31.2031 0 6 -4 2 2496.14 26.4037 2 7 -4 2 50.4166 10.4147 4 -7 4 -2 49.0128 10.5524 0 7 -4 2 61.2568 11.5421 2 7 -4 2 62.5004 14.3516 3 7 4 2 48.8051 10.0635 2 -8 4 -2 314.446 13.6053 0 8 -4 2 341.912 15.2016 2 8 -4 2 317.640 18.3354 3 8 -4 2 319.413 14.2260 4 8 4 2 329.561 13.5343 2 9 -4 2 45.4560 12.6232 2 -9 4 -2 43.6841 8.91524 0 9 -4 2 33.6159 14.2468 3 9 4 2 60.1399 10.5083 2 9 -4 2 52.2710 11.4841 4 10 4 2 114.963 12.6965 2 10 -4 2 104.454 16.4061 3 10 -4 2 110.864 12.7283 4 11 4 2-2.55486 11.7330 2 11 -4 2 3.28786 12.1132 4 11 -4 2-13.8329 15.1259 3 12 -4 2 64.3849 13.8985 4 12 4 2 54.5666 13.7187 2 12 -4 2 54.5331 15.8975 3 13 -4 2 10.1483 16.1005 3 13 -4 2 19.5763 13.8216 4 13 4 2 27.7526 14.2850 2 14 -4 2 9.96731 15.3499 4 14 -4 2-13.8559 18.9132 3 14 4 2-11.3359 16.5936 2 15 -4 2 66.8698 19.1324 3 15 -4 2 90.6926 17.6591 4 15 4 2 62.8502 17.9254 2 16 -4 2-5.85032 15.9426 4 16 -4 2 1.09346 18.2884 3 16 4 2 12.5894 18.1509 2 17 -4 2 32.8738 17.0541 3 17 -4 2-15.5104 16.6375 4 17 4 2 18.2258 18.5019 2 18 4 2 135.614 20.3248 2 18 -4 2 115.163 20.5641 3 18 -4 2 123.972 20.2402 4 19 -4 2 108.970 20.9746 3 20 -4 2 141.767 21.0705 3 21 -4 2-0.06037 18.1251 3 22 -4 2 43.2050 18.8634 3 21 -5 -2 55.0203 24.4866 4 20 -5 -2 10.3615 20.7645 4 19 -5 -2-42.6446 23.6493 4 18 -5 -2 5.39015 17.7664 4 17 -5 -2 10.8084 21.4569 4 16 -5 -2 202.564 22.9275 4 15 -5 -2 79.7689 20.2364 4 14 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4 5 -5 2 4197.77 36.6291 4 5 -5 2 4327.36 45.3864 3 6 -5 2 617.306 22.6071 3 6 -5 2 607.720 17.2695 4 7 -5 2 552.134 22.6151 3 7 -5 2 591.897 17.4047 4 8 -5 2 1512.82 31.4481 3 8 -5 2 1598.33 26.1567 4 9 -5 2 41.0515 12.0639 4 9 -5 2 25.0129 15.3494 3 10 -5 2 114.580 13.5423 4 10 -5 2 98.7020 17.5665 3 11 -5 2 177.796 15.3374 4 11 -5 2 218.011 18.8952 3 12 -5 2 331.049 21.0462 3 12 -5 2 354.221 19.2900 4 13 -5 2 182.668 19.0736 3 13 -5 2 207.381 17.3839 4 14 -5 2 127.274 15.9705 4 14 -5 2 165.527 19.9106 3 15 -5 2 17.0715 21.3183 3 16 -5 2 10.9709 17.9990 3 17 -5 2-13.4121 20.0405 3 18 -5 2 81.2781 18.6211 3 19 -5 2 17.1624 23.5238 3 20 -5 2-17.8417 22.8123 3 20 -6 -2-40.5643 24.0268 4 19 -6 -2 3.93565 22.9657 4 18 -6 -2-0.80901 19.5813 4 17 -6 -2 5.42501 21.6853 4 16 -6 -2 15.0793 19.5282 4 15 -6 -2 77.1362 20.8899 4 14 -6 -2 12.4487 19.6832 4 13 -6 -2 191.300 21.4811 4 12 -6 -2 466.911 23.3881 4 11 -6 -2 74.5132 18.4830 4 10 -6 -2 6.92197 17.1106 4 9 -6 -2 770.501 24.9957 4 8 -6 -2 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57.4871 10.1562 4 7 2 -5 1520.87 22.8848 0 7 2 -5 1553.94 22.0750 4 7 -2 -5 1561.87 24.7831 4 6 2 -5 97.8435 10.4571 0 6 2 -5 93.3369 9.12969 4 6 -2 -5 97.7920 12.4844 4 5 -2 -5 4897.56 37.9810 4 5 2 -5 4926.24 32.0160 4 4 -2 -5 5628.47 39.4802 4 4 2 -5 5457.23 30.5083 4 -4 2 5 5559.57 40.2389 2 -4 -2 5 5409.26 33.7483 2 -3 -2 5 3740.54 27.8935 2 -3 2 5 3751.10 33.0579 2 -3 -2 5 3774.33 32.6795 1 3 2 -5 3687.96 22.5262 4 3 -2 -5 3818.10 32.3198 4 -2 -2 5 2382.53 27.5501 1 2 -2 -5 2306.91 25.0250 4 -2 2 5 2301.86 26.6426 2 -2 -2 5 2277.30 22.1828 2 -1 -2 5 1238.16 20.6782 1 1 -2 -5 1203.60 19.0089 4 -1 2 5 1181.72 21.0233 2 -1 -2 5 1188.89 16.5282 2 0 2 5 2769.45 28.3905 2 0 -2 5 2826.35 29.3236 1 0 -2 -5 2728.27 26.7804 4 0 -2 5 2643.40 23.4781 2 1 -2 5 6.55368 6.76304 1 -1 -2 -5-0.64593 9.85302 4 1 -2 5 4.01999 7.93265 2 1 2 5 11.5281 11.1107 2 2 -2 5 258.638 10.9592 2 2 -2 5 253.368 10.8782 1 2 2 5 240.994 12.7332 2 3 -2 5 97.9490 9.98660 2 3 2 5 93.3145 11.5883 2 3 -2 5 97.0490 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16.8801 4 13 3 -5 388.518 20.9149 4 13 -3 -5 368.788 21.9771 4 12 3 -5 511.503 21.0602 4 12 -3 -5 478.857 23.4457 4 11 -3 -5-13.9009 17.0999 4 11 3 -5 8.72358 12.6942 4 10 3 -5 559.699 19.2782 4 10 -3 -5 585.920 22.0418 4 9 -3 -5 76.6865 14.6569 4 9 3 -5 80.0268 11.5135 0 9 3 -5 71.3240 11.7648 4 8 3 -5 273.218 13.4035 4 8 -3 -5 284.187 16.4408 4 8 3 -5 267.920 14.1002 0 7 -3 -5 430.447 18.0112 4 7 3 -5 414.931 14.0629 4 7 3 -5 427.292 16.1425 0 6 -3 -5 5.21358 12.1971 4 6 3 -5-6.10512 8.66666 0 5 3 -5 374.053 15.2518 0 -5 -3 5 372.318 12.0540 2 5 -3 -5 359.858 17.1812 4 4 -3 -5 1942.29 28.1829 4 4 3 -5 1969.84 29.2001 0 -4 -3 5 1939.65 20.1904 2 -4 3 5 1949.83 27.5108 2 -3 3 5 18305.4 73.5283 2 -3 -3 5 18917.7 57.2719 2 3 -3 -5 18189.2 75.8430 4 3 3 -5 17788.0 79.8923 0 2 3 -5 9587.24 58.8778 0 -2 3 5 10276.8 55.1965 2 2 -3 -5 10151.7 57.5231 4 -2 -3 5 10542.6 41.9198 2 1 -3 -5 16182.3 70.8479 4 1 3 -5 16029.2 75.1514 0 -1 3 5 16036.9 68.1519 2 -1 -3 5 16280.0 52.1894 2 0 -3 5 1601.66 18.0944 2 0 3 5 1750.43 24.7902 2 0 -3 -5 1699.49 26.1357 4 1 -3 5 1447.45 18.0258 2 -1 -3 -5 1474.36 24.9967 4 1 3 5 1457.32 23.4239 2 2 -3 5 396.832 12.1217 2 -2 -3 -5 380.728 16.4299 4 2 -3 5 384.614 16.1658 3 2 3 5 384.464 14.8116 2 3 -3 5 23.2948 8.64162 2 3 -3 5 35.9740 10.1794 1 3 -3 5 20.2770 12.4046 3 3 3 5 25.0105 10.4356 2 4 3 5 363.504 14.9370 2 4 -3 5 359.419 12.4880 2 4 -3 5 366.843 16.8190 3 4 -3 5 363.791 15.4026 1 4 -3 5 238.927 5.70104 4 5 -3 5 100.371 10.9951 2 5 3 5 125.266 12.6755 2 5 -3 5 104.653 13.7992 3 5 -3 5 95.1570 9.55981 1 5 -3 5 72.4369 4.87437 4 6 3 5 335.806 15.6633 2 6 -3 5 317.059 14.5556 1 6 -3 5 311.961 17.6462 3 6 -3 5 317.549 13.9404 2 6 -3 5 216.424 7.32140 4 7 -3 5 3.66615 11.0458 1 7 3 5 0.98861 11.9963 2 7 -3 5-14.2169 14.6070 3 7 -3 5 4.47376 11.2805 2 8 -3 5 21.9210 12.9565 2 8 -3 5 30.7074 9.35401 1 8 3 5 19.8521 12.9748 2 8 -3 5 23.1092 14.7195 3 9 -3 5-1.88423 7.10151 1 9 3 5 11.9329 13.3704 2 9 -3 5-0.40449 13.0021 2 9 -3 5 5.59771 15.2177 3 10 -3 5-1.96554 7.25919 1 10 -3 5-1.18329 14.2555 2 10 3 5-9.99301 13.8981 2 10 -3 5 0.89166 15.4383 3 11 3 5 197.699 17.2823 2 11 -3 5 197.793 18.3686 2 11 -3 5 203.121 19.5069 3 12 -3 5 24.4455 17.9689 2 12 3 5 35.0140 16.8252 2 12 -3 5 33.1061 17.3956 3 13 3 5 2287.27 38.9239 2 13 -3 5 2311.45 41.3798 2 13 -3 5 2456.46 43.6601 3 14 -3 5 705.905 28.5258 3 14 -3 5 610.013 28.3101 2 14 3 5 677.979 26.4175 2 15 -3 5 108.745 20.4643 2 15 -3 5 89.1020 20.7784 3 15 3 5 116.255 22.0202 2 16 -3 5 11.0172 18.2733 2 16 -3 5 16.5294 18.3665 3 16 3 5 9.78624 18.1132 2 17 -3 5 13.4747 21.2455 2 17 -3 5 14.9044 17.7161 3 18 3 5 19.0398 20.7382 2 18 -3 5 31.6014 23.2226 2 18 -3 5 33.7212 16.9842 3 19 3 5 9.60168 18.7099 2 19 -3 5 28.8234 20.8524 2 19 -3 5 22.3753 20.2532 3 20 3 5 14.3499 19.1798 2 20 -3 5-1.94502 23.8797 2 21 3 5 34.4008 22.6316 2 21 -4 -5 40.1633 22.7751 4 20 -4 -5 133.864 24.6997 4 19 -4 -5-14.8874 24.5567 4 18 -4 -5 229.201 23.2969 4 17 -4 -5 727.764 32.9587 4 16 -4 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217.135 22.1374 2 11 -2 9 203.623 21.7582 3 12 2 9-4.05916 19.7049 2 12 -2 9 1.53160 19.1027 3 12 -2 9 5.41584 20.8349 2 13 2 9-10.1877 18.7938 2 13 -2 9 45.1550 18.8223 3 13 -2 9-5.62942 21.0758 2 14 -2 9-15.7891 15.4584 3 14 2 9-3.57276 19.0034 2 14 -2 9-11.6049 21.1786 2 15 2 9 11.6100 21.8867 2 15 -2 9 8.19121 21.7593 2 16 2 9-10.5004 23.2557 2 16 -2 9 22.4862 24.2518 2 17 2 9-9.54905 22.2455 2 17 -2 9 8.32940 22.9163 2 18 -2 9 3.22819 20.3173 2 18 2 9 17.0010 24.8800 2 21 3 -9-36.6357 24.8644 4 20 3 -9 25.2086 20.8707 4 19 -3 -9-23.8871 24.5004 4 19 3 -9 34.3783 18.4093 4 18 -3 -9 47.9414 20.7389 4 18 3 -9 37.1382 17.8752 4 17 -3 -9 56.8702 20.5007 4 17 3 -9 17.0057 18.7472 4 16 -3 -9 24.8237 21.1264 4 16 3 -9 37.2977 16.1973 4 15 3 -9 2.41443 16.8909 4 14 -3 -9-11.0053 19.3377 4 13 -3 -9-28.5176 19.7382 4 12 -3 -9 33.7565 19.4083 4 11 -3 -9 762.569 28.2960 4 -11 -3 9 530.971 22.5826 2 10 -3 -9 4471.34 52.6061 4 -10 3 9 4483.78 55.5758 2 -10 -3 9 4035.50 47.0937 2 9 -3 -9 27.6962 17.9424 4 -9 3 9 81.5908 22.9208 2 -9 -3 9 45.8121 17.7026 2 8 -3 -9 170.919 18.8047 4 -8 3 9 211.543 22.4648 2 -8 -3 9 205.580 17.6780 2 7 -3 -9 82.5327 15.1302 4 -7 3 9 82.5367 20.6509 2 -7 -3 9 75.4462 14.9036 2 6 -3 -9 678.524 22.3831 4 -6 3 9 771.714 27.1758 2 -6 -3 9 697.675 21.2820 2 -5 3 9 115.075 19.7102 2 5 -3 -9 119.532 14.5301 4 -5 -3 9 114.830 14.0864 2 4 -3 -9 167.309 15.3498 4 -4 3 9 145.494 18.6889 2 -4 -3 9 133.302 13.4498 2 3 -3 -9 27.0704 13.1588 4 -3 3 9 8.03006 16.6013 2 -3 -3 9 6.42036 11.1012 2 -2 3 9 89.9637 17.5585 2 -2 -3 9 90.9796 11.6442 2 2 -3 -9 109.318 14.0294 4 1 -3 -9 141.894 13.7595 4 -1 3 9 159.622 17.2573 2 -1 -3 9 141.342 13.2114 2 0 -3 -9 17.0055 12.3624 4 0 3 9 24.9288 16.3154 2 0 -3 9 5.03524 11.5388 2 1 -3 9 222.283 14.5133 2 -1 -3 -9 203.337 15.2638 4 1 3 9 211.852 17.9138 2 2 -3 9 317.929 16.6570 2 -2 -3 -9 306.098 16.8173 4 2 3 9 339.475 20.2387 2 3 -3 9 182.422 15.9885 2 -3 -3 -9 190.958 15.7173 4 3 3 9 149.079 18.5214 2 4 3 9 1370.71 32.0751 2 4 -3 9 1451.00 28.8524 2 -4 -3 -9 1379.08 27.5632 4 5 3 9 3864.28 48.6095 2 5 -3 9 3898.51 44.4081 2 -5 -3 -9 3846.24 43.0280 4 6 3 9 185.357 20.8692 2 6 -3 9 213.784 19.0989 2 7 3 9 36.5267 19.2592 2 7 -3 9 43.2224 17.1078 2 8 3 9 25.9601 19.2947 2 8 -3 9 36.6103 18.8417 2 9 3 9 11.8411 20.1802 2 9 -3 9 6.62341 18.8239 3 9 -3 9 3.55538 17.5615 2 10 3 9 62.7891 19.6511 2 10 -3 9 81.3163 19.4903 3 10 -3 9 101.855 19.3814 2 11 3 9 14.9844 21.4311 2 11 -3 9-17.2173 18.6014 3 11 -3 9 11.1258 18.9129 2 12 3 9 26.4244 22.4738 2 12 -3 9-0.79888 17.6709 3 12 -3 9 25.8538 18.2720 2 13 3 9-8.47714 21.8137 2 13 -3 9 11.1627 18.9263 3 13 -3 9-7.83349 21.0019 2 14 3 9-4.37731 21.2375 2 14 -3 9-10.2570 15.4634 3 14 -3 9 8.73707 18.3932 2 15 -3 9 36.7451 20.1954 3 15 3 9-16.2714 22.3044 2 15 -3 9 4.04832 20.0022 2 16 -3 9 1.65088 17.8289 3 16 3 9 16.1138 19.5404 2 16 -3 9 16.5202 24.7388 2 17 -3 9-25.4286 25.1127 2 17 3 9-14.9729 25.1695 2 18 -3 9 18.0970 24.3652 2 18 3 9 17.4519 21.6613 2 19 -4 -9-4.14686 23.1111 4 18 -4 -9 64.3354 24.8643 4 17 -4 -9 4.79611 19.0683 4 16 -4 -9 17.2220 22.1084 4 15 -4 -9 5.28064 18.3174 4 14 -4 -9-31.4478 19.9165 4 13 -4 -9 48.3802 20.8117 4 12 -4 -9 54.9309 20.3233 4 11 -4 -9 223.771 23.5645 4 -11 4 9 183.247 23.4508 2 10 -4 -9 29.4765 19.7113 4 -10 4 9 39.8375 22.3991 2 9 -4 -9 191.514 21.6243 4 -9 4 9 240.526 25.4672 2 8 -4 -9-29.6019 20.7897 4 -8 4 9 6.85221 20.0277 2 7 -4 -9-7.65271 18.6974 4 -7 4 9 13.5535 19.1630 2 6 -4 -9 357.764 21.0596 4 -6 4 9 413.278 24.7596 2 5 -4 -9 106.639 17.3214 4 -5 4 9 86.2133 19.1648 2 4 -4 -9 41.1038 16.5451 4 -4 4 9 14.0483 18.8958 2 3 -4 -9 91.4700 16.1895 4 -3 4 9 97.8092 18.6866 2 2 -4 -9 95.6396 15.5479 4 -2 4 9 108.266 17.8652 2 1 -4 -9 25.3211 14.6555 4 -1 4 9 17.5694 15.0277 2 0 -4 -9-9.35485 14.3283 4 0 4 9 30.4776 16.7164 2 -1 -4 -9 70.3070 15.1233 4 1 4 9 88.8092 16.4035 2 -2 -4 -9-4.14664 14.5087 4 2 4 9 1.71461 16.1426 2 3 -4 9 531.654 18.1474 2 -3 -4 -9 702.920 24.6364 4 3 4 9 613.924 25.3829 2 4 4 9 237.336 21.7988 2 4 -4 9 199.443 16.9309 2 -4 -4 -9 315.862 21.0236 4 5 4 9 811.475 28.4380 2 5 -4 9 721.271 23.5751 2 -5 -4 -9 827.469 26.7475 4 6 4 9-0.34673 20.4208 2 6 -4 9-0.87977 14.8871 2 -6 -4 -9 2.77859 17.1913 4 7 4 9 936.269 29.4727 2 7 -4 9 831.717 25.6774 2 8 4 9 233.507 20.8133 2 8 -4 9 249.376 19.7404 2 8 -4 9 240.440 22.9393 3 9 4 9 82.5348 21.2899 2 9 -4 9 77.9617 22.3151 3 9 -4 9 98.7465 17.8542 2 10 4 9-8.60518 19.4839 2 10 -4 9 1.62038 20.5376 3 10 -4 9 13.8479 16.9136 2 11 4 9 38.3132 22.6049 2 11 -4 9 34.2862 23.0024 3 11 -4 9 69.7493 19.2784 2 12 4 9 467.944 28.4289 2 12 -4 9 371.708 23.9561 2 12 -4 9 421.942 27.6722 3 13 4 9-6.19098 20.2794 2 13 -4 9-1.91629 17.8644 3 13 -4 9 20.1539 21.1368 2 14 4 9-20.9019 21.4901 2 14 -4 9-24.3197 20.6227 3 14 -4 9 8.58188 21.5489 2 15 -4 9 75.7628 21.9465 3 15 4 9 29.0101 24.2418 2 15 -4 9 16.9120 20.6358 2 16 -4 9 20.5847 20.9976 2 16 -4 9 32.8642 18.3297 3 16 4 9 23.9062 22.9210 2 17 -4 9-1.42490 18.3029 2 17 4 9 9.22111 23.0441 2 18 -4 9 27.5679 19.8169 2 18 -4 9 72.6409 20.1354 3 17 -5 -9 87.8787 21.5158 4 16 -5 -9-18.0048 22.3478 4 15 -5 -9 11.4499 20.7452 4 14 -5 -9-23.5087 18.3097 4 13 -5 -9 33.1731 19.7257 4 12 -5 -9 157.810 22.4105 4 -12 5 9 189.703 25.9267 2 11 -5 -9 455.947 27.9725 4 -11 5 9 464.449 29.0424 2 10 -5 -9 180.877 21.8162 4 -10 5 9 179.678 25.0833 2 9 -5 -9 270.028 22.6855 4 -9 5 9 289.816 23.9563 2 8 -5 -9 19.8876 20.0381 4 -8 5 9 37.5646 21.8614 2 7 -5 -9 213.416 22.1259 4 -7 5 9 194.508 23.1377 2 6 -5 -9 51.4555 19.2854 4 -6 5 9 77.0288 21.3336 2 5 -5 -9 181.683 20.6655 4 -5 5 9 230.210 21.7717 2 4 -5 -9 1348.99 33.8414 4 -4 5 9 1401.12 34.0229 2 3 -5 -9 238.659 21.3462 4 -3 5 9 315.234 23.3136 2 2 -5 -9 87.9970 18.6736 4 -2 5 9 82.0923 19.1351 2 1 -5 -9 3.21240 18.0261 4 -1 5 9 17.8629 17.4031 2 0 -5 -9 25.7207 16.3289 4 0 5 9 41.7962 16.7589 2 -1 -5 -9 127.051 19.1340 4 1 5 9 159.787 18.3057 2 -2 -5 -9 93.5068 18.0254 4 2 5 9 116.352 18.4536 2 -3 -5 -9 11.5301 18.3012 4 3 5 9-4.72802 16.7127 2 4 5 9 238.295 20.4890 2 -4 -5 -9 253.590 21.1482 4 5 5 9 598.391 24.9559 2 -5 -5 -9 620.304 26.5552 4 6 5 9 12.6178 17.8270 2 -6 -5 -9 17.5285 18.7976 4 7 5 9 39.3140 17.7119 2 -7 -5 -9 54.1910 17.8399 4 7 -5 9 40.2212 20.9006 3 8 5 9 176.277 19.4897 2 8 -5 9 182.068 21.8542 3 9 5 9 48.1888 21.8392 2 9 -5 9 34.2555 22.1121 3 10 5 9 232.745 22.6351 2 10 -5 9 263.138 26.9471 3 11 5 9 463.923 27.0048 2 11 -5 9 517.516 29.4929 3 12 5 9 232.469 25.9837 2 12 -5 9 189.000 24.1951 3 13 5 9-6.09542 22.0595 2 13 -5 9-0.46799 22.9181 3 14 -5 9 10.8811 19.0108 3 14 5 9-12.0406 21.3160 2 15 -5 9 13.3351 20.3436 3 15 5 9 5.26547 22.8327 2 16 -5 9 16.8282 20.8924 3 16 -6 -9-0.95139 20.8593 4 15 -6 -9 1.30745 20.3174 4 14 -6 -9 3.16120 22.5668 4 -14 6 9 5.76606 20.0976 2 13 -6 -9 25.5618 21.8554 4 -13 6 9 30.6612 24.3069 2 12 -6 -9 27.4795 19.7311 4 -12 6 9 49.9916 22.6995 2 11 -6 -9 38.7896 19.5609 4 -11 6 9 66.5818 22.6862 2 10 -6 -9 29.7465 19.1427 4 -10 6 9 32.8329 22.1331 2 9 -6 -9 8.20898 19.2084 4 -9 6 9-8.59268 19.9535 2 -8 6 9-2.89120 20.1267 2 7 -6 -9-28.5589 20.4545 4 -7 6 9-11.2791 20.5007 2 6 -6 -9 24.4866 20.5016 4 -6 6 9 33.7450 21.0930 2 5 -6 -9 1406.21 36.2089 4 -5 6 9 1453.12 35.0224 2 4 -6 -9 206.576 23.6150 4 -4 6 9 247.381 22.5146 2 3 -6 -9 107.105 21.5953 4 -3 6 9 98.6323 19.2670 2 2 -6 -9-9.08731 18.3918 4 -2 6 9-21.1768 16.5990 2 1 -6 -9-8.11068 18.8212 4 -1 6 9-5.93328 16.8559 2 0 -6 -9-8.14273 19.5591 4 0 6 9 5.21786 16.6817 2 -1 -6 -9-21.1308 19.8853 4 1 6 9-10.6628 17.9497 2 -2 -6 -9 25.8729 18.6532 4 2 6 9 21.2915 15.9873 2 -3 -6 -9 152.748 20.4801 4 3 6 9 116.091 17.4507 2 -4 -6 -9 13.7722 20.0698 4 -5 -6 -9 29.7957 19.6713 4 -6 -6 -9-1.50171 20.4142 4 -7 -6 -9 10.4901 17.7629 4 7 -6 9 1.58390 17.8809 3 8 -6 9 182.291 25.4858 3 -8 -6 -9 178.728 22.4562 4 9 -6 9 107.690 25.1087 3 10 -6 9 91.5204 26.7885 3 11 -6 9 142.033 25.3274 3 12 -6 9 9.84435 19.7994 3 13 -6 9 33.4297 25.5976 3 14 -6 9 73.3282 22.4554 3 14 -7 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-8 -9 158.032 22.4220 4 2 -8 -9 56.4086 22.3827 4 1 -8 -9 41.7928 23.3332 4 0 -8 -9-13.5392 20.5467 4 -1 -8 -9-15.7398 21.5066 4 -2 -8 -9 23.6661 21.7860 4 -3 -8 -9 107.671 24.2390 4 -4 -8 -9 43.8201 19.9631 4 -5 -8 -9-13.9444 21.6721 4 -6 -8 -9-37.1124 24.8969 4 -7 -8 -9-42.3992 24.6358 4 7 -8 9 4.53158 23.3653 3 -8 -8 -9 66.9964 23.0993 4 8 -8 9-1.89860 25.1515 3 -9 -8 -9-8.21364 21.1113 4 9 -8 9-1.04805 25.2603 3 6 -9 -9 30.8087 21.9975 4 5 -9 -9 25.4044 23.3421 4 4 -9 -9 45.4079 26.2419 4 3 -9 -9-30.7615 20.5402 4 2 -9 -9 9.37079 24.0551 4 1 -9 -9-7.55633 19.7904 4 0 -9 -9 53.2906 25.9708 4 -1 -9 -9-15.6277 21.0236 4 -2 -9 -9-17.2712 22.0486 4 -3 -9 -9 105.850 27.4132 4 -4 -9 -9 55.4586 27.0250 4 20 0 -10 89.7696 20.7897 4 19 0 -10-13.4481 22.8654 4 18 0 -10-4.38304 20.0618 4 17 0 -10 10.9136 15.7916 4 16 0 -10-9.26807 16.9431 4 15 0 -10-2.52941 17.3110 4 14 0 -10-14.9263 17.8574 4 13 0 -10 9.37133 17.7869 4 12 0 -10 451.224 22.0749 4 11 0 -10 1167.96 28.2187 4 -11 0 10 1174.03 34.0157 2 10 0 -10 57.9726 15.1650 4 -10 0 10 34.2009 21.2360 2 9 0 -10 957.857 23.9469 4 -9 0 10 1014.39 31.9823 2 8 0 -10 2065.68 30.5577 4 -8 0 10 2010.12 38.7226 2 7 0 -10 2140.18 29.3368 4 -7 0 10 2234.84 39.2403 2 6 0 -10 1011.84 20.3846 4 -6 0 10 966.835 28.3586 2 -5 0 10 226.011 19.2911 2 -4 0 10 1822.66 33.5759 2 -3 0 10 3237.53 42.5308 2 -2 0 10 363.556 20.0485 2 -1 0 10 15.0505 15.5629 2 0 0 10-1.82386 15.6275 2 1 0 10-16.0088 15.3877 2 2 0 10 37.6370 15.7800 2 3 0 10 1721.65 32.8320 2 4 0 10 143.539 18.3601 2 5 0 10 161.568 18.9605 2 6 0 10 516.043 23.7066 2 7 0 10 609.310 27.4389 2 8 0 10 535.306 26.5148 2 9 0 10 626.760 28.1642 2 10 0 10 1492.19 36.9855 2 11 0 10 24.7825 21.6054 2 12 0 10 1699.24 40.9623 2 13 0 10 19.5287 20.6636 2 14 0 10 25.8185 23.9311 2 15 0 10 79.1466 23.8780 2 16 0 10-10.8161 20.9696 2 17 0 10 8.22924 27.1208 2 21 1 -10-6.48215 22.6368 4 20 -1 -10 70.8327 22.9714 4 20 1 -10 84.2462 23.5137 4 19 -1 -10-15.1550 17.2796 4 19 1 -10-11.5227 17.9692 4 18 -1 -10 43.3352 18.1262 4 18 1 -10-0.19933 19.3914 4 17 -1 -10 24.4431 17.3032 4 17 1 -10-21.1042 18.1460 4 16 1 -10 14.5021 16.1675 4 16 -1 -10 13.1961 16.8434 4 15 1 -10 5.81614 17.2270 4 15 -1 -10 29.3583 16.6837 4 14 1 -10 121.032 17.1828 4 14 -1 -10 147.360 18.7999 4 13 1 -10 72.9081 15.7996 4 13 -1 -10 111.276 19.4836 4 12 1 -10 12.8176 15.8111 4 12 -1 -10 22.7071 17.4511 4 -12 -1 10 19.1637 20.3640 2 11 1 -10 1045.59 25.7984 4 11 -1 -10 1120.83 27.5581 4 -11 1 10 1050.29 33.4538 2 -11 -1 10 1054.56 32.1418 2 10 1 -10 520.033 20.0904 4 10 -1 -10 470.969 20.5476 4 -10 1 10 484.948 28.4111 2 -10 -1 10 460.233 25.5392 2 9 -1 -10 328.962 18.0618 4 -9 1 10 293.012 24.4960 2 -9 -1 10 287.874 24.1971 2 8 -1 -10 161.959 14.7914 4 -8 1 10 186.823 23.2175 2 -8 -1 10 169.442 21.7030 2 7 -1 -10 50.7790 13.0426 4 -7 1 10 29.7341 20.6232 2 -7 -1 10 28.0756 17.7469 2 6 -1 -10 12.4689 11.7819 4 -6 1 10 52.6717 19.5010 2 -6 -1 10 4.28879 16.7909 2 5 -1 -10 432.157 15.2878 4 -5 1 10 404.032 22.9750 2 -5 -1 10 438.619 21.0942 2 4 -1 -10 987.288 20.4753 4 -4 1 10 971.858 27.4537 2 -4 -1 10 954.430 25.6978 2 -3 -1 10 5.36545 14.1637 2 3 -1 -10 82.9459 11.2081 4 -3 1 10 58.6228 18.4456 2 2 -1 -10 190.099 11.5726 4 -2 1 10 175.307 19.0089 2 -2 -1 10 160.963 16.3558 2 -1 1 10 170.180 18.4903 2 -1 -1 10 129.657 15.9285 2 0 1 10 52.1979 17.3270 2 0 -1 10 35.9262 14.6436 2 1 1 10 73.4258 16.4799 2 1 -1 10 64.3451 15.3561 2 2 -1 10 159.865 16.1778 2 2 1 10 156.492 18.2581 2 3 1 10 5.36014 15.9590 2 3 -1 10 17.3957 15.1105 2 4 -1 10 64.3403 16.8331 2 4 1 10 54.1273 17.8116 2 5 1 10 714.987 26.6358 2 5 -1 10 745.169 25.8558 2 6 1 10 12.7349 19.1691 2 6 -1 10-4.85557 18.3954 2 7 1 10 79.5682 20.4993 2 7 -1 10 99.0964 19.8381 2 8 1 10 432.425 26.9513 2 8 -1 10 389.271 24.1413 2 9 1 10 530.228 26.7936 2 9 -1 10 493.985 25.3649 2 10 1 10 741.618 30.6614 2 10 -1 10 751.850 30.0065 2 11 1 10 167.305 25.2294 2 11 -1 10 150.145 23.4494 2 12 1 10 29.9455 24.3175 2 12 -1 10-7.21860 21.6760 2 13 1 10 285.674 27.9741 2 13 -1 10 286.154 25.7342 2 14 1 10-10.8081 22.0040 2 14 -1 10 3.09115 23.2856 2 15 1 10-29.8185 20.1149 2 15 -1 10 7.95643 21.8348 2 16 1 10 11.6532 24.4269 2 16 -1 10 13.8444 23.7937 2 17 1 10 19.1919 22.5270 2 17 -1 10 12.9839 21.4149 2 21 2 -10 25.9599 24.8865 4 20 -2 -10-31.8716 23.4983 4 20 2 -10 0.05721 20.0005 4 19 -2 -10 24.4966 23.9743 4 19 2 -10 33.5588 19.9244 4 18 -2 -10 62.2991 21.6571 4 18 2 -10 32.2887 16.5138 4 17 -2 -10 6.03421 17.5344 4 17 2 -10 20.0175 16.8159 4 16 -2 -10 14.6852 18.3936 4 16 2 -10 28.9304 15.6108 4 15 -2 -10 16.3098 19.4200 4 15 2 -10 22.4773 16.4466 4 14 -2 -10 77.4560 17.9463 4 13 -2 -10-7.68500 18.8367 4 12 -2 -10 418.130 22.9232 4 -12 -2 10 447.886 25.7806 2 11 -2 -10 47.9181 18.1298 4 -11 2 10 44.3819 22.8376 2 -11 -2 10 30.0587 20.0323 2 10 -2 -10 672.638 24.8900 4 -10 2 10 685.244 31.1674 2 -10 -2 10 688.679 28.1757 2 9 -2 -10 43.4077 15.8123 4 -9 2 10 27.1705 24.2392 2 -9 -2 10 36.7532 20.2083 2 8 -2 -10 653.014 21.9014 4 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22.0616 2 2 2 15 9.49562 20.3461 2 3 2 15 177.581 23.6137 2 3 -2 15 191.384 24.2310 2 4 2 15 3.08021 20.3914 2 4 -2 15 37.1751 21.7645 2 5 2 15 71.5852 22.0939 2 5 -2 15 27.7178 21.9028 2 6 2 15 15.1668 21.8918 2 6 -2 15-19.7250 23.6112 2 7 2 15 31.5736 22.3890 2 7 -2 15-1.23016 23.6453 2 8 2 15 17.7218 25.1112 2 8 -2 15 36.4946 21.9583 2 9 2 15 49.0196 28.7796 2 9 -2 15 49.9570 20.2560 2 10 -2 15 52.8739 24.2040 2 -12 3 15 160.256 32.7877 2 -11 3 15-4.80307 25.5536 2 -10 3 15-3.96587 23.1822 2 -9 3 15 1.24064 22.9208 2 -8 3 15 37.4013 23.2052 2 -7 3 15 7.49960 25.2370 2 -6 3 15 0.05682 23.0639 2 -5 3 15 46.0494 24.6591 2 -4 3 15 46.3016 22.4163 2 -3 3 15-25.1628 24.2539 2 -2 3 15 31.7892 23.6300 2 -1 3 15 142.279 23.8633 2 0 3 15 34.9627 20.4370 2 1 3 15 54.9296 21.9848 2 2 -3 15 80.1305 16.1592 2 2 3 15 121.962 23.4110 2 3 -3 15 27.6729 15.8476 2 3 3 15 19.5335 21.1598 2 4 3 15-6.27590 21.0439 2 4 -3 15-10.7283 15.0925 2 5 3 15 16.1360 24.0156 2 6 3 15 54.8856 25.4842 2 6 -3 15 51.7368 17.5517 2 7 3 15 65.8102 27.5771 2 7 -3 15 61.2205 19.2254 2 8 3 15 16.4226 27.2887 2 8 -3 15 76.2871 21.3578 2 9 -3 15 22.5433 16.6488 2 10 -3 15 23.1622 20.1948 2 -10 4 15-6.06958 24.5628 2 -9 4 15-16.1120 24.2074 2 -8 4 15 21.0438 23.8695 2 -7 4 15 35.4996 25.7895 2 -6 4 15 21.1661 27.4054 2 -5 4 15 95.6254 23.4108 2 -4 4 15-18.5337 26.7328 2 -3 4 15 38.9834 23.3039 2 -2 4 15 37.6160 22.9294 2 -1 4 15 14.0504 25.3331 2 0 4 15 13.0925 25.1902 2 1 4 15 23.1341 24.3987 2 2 4 15-13.2815 23.1868 2 3 4 15 90.9780 25.0550 2 4 4 15-8.20272 21.7539 2 5 4 15 23.7274 22.3758 2 6 4 15 23.4369 22.4224 2 7 4 15 26.4302 23.7501 2 -9 5 15 0.94264 24.6251 2 -8 5 15 34.5845 25.7849 2 -7 5 15 39.6316 28.5200 2 -6 5 15 58.6097 26.7866 2 -5 5 15 13.7223 24.0824 2 -4 5 15-30.6206 27.4237 2 -3 5 15 1.22740 23.3559 2 -2 5 15 29.9812 21.0960 2 -1 5 15 21.2636 24.7692 2 0 5 15 30.4015 25.4410 2 1 5 15 12.4496 24.1792 2 2 5 15 8.08805 22.1019 2 3 5 15 70.4313 22.3239 2 4 5 15 45.5403 24.8340 2 5 5 15 3.19528 26.6051 2 6 5 15 51.0957 28.3312 2 7 -6 -15-11.1814 15.6483 4 -6 6 15-30.4565 27.5339 2 -5 6 15 3.68857 27.1754 2 -4 6 15 11.5247 25.2921 2 -3 6 15 42.7533 26.0490 2 -2 6 15 68.4290 27.1388 2 -1 6 15 26.0430 20.9295 2 0 6 15-3.52455 19.4670 2 1 6 15-16.6506 22.7070 2 2 6 15-1.59681 26.2522 2 3 6 15 8.10259 25.3441 2 -13 0 16 53.1803 23.5131 2 -12 0 16-1.27044 29.0880 2 -11 0 16 10.2127 28.3690 2 -10 0 16-11.7067 27.3445 2 -9 0 16 21.8328 27.6952 2 -8 0 16 43.5690 25.1660 2 -7 0 16 47.1936 21.9262 2 -6 0 16 150.524 27.6530 2 -5 0 16 29.6285 21.1459 2 -4 0 16 70.3477 24.8095 2 -3 0 16 45.7302 22.1844 2 -2 0 16 4.51393 18.7214 2 -1 0 16-20.0416 20.6495 2 0 0 16 50.3933 23.7898 2 1 0 16 258.584 28.0254 2 2 0 16 175.558 26.2499 2 3 0 16 21.2187 23.6357 2 4 0 16 46.7030 19.3693 2 5 0 16 65.5090 20.4359 2 6 0 16 22.1680 23.2558 2 7 0 16 6.92259 25.2891 2 8 0 16-32.1644 24.9587 2 -13 -1 16-20.0290 20.9093 2 -12 1 16-15.6541 25.0301 2 -12 -1 16 21.6714 25.3857 2 -11 1 16 32.7901 26.7127 2 -11 -1 16-16.0413 27.5226 2 -10 1 16 9.98487 27.9812 2 -10 -1 16 46.7753 26.6683 2 -9 1 16 3.95123 24.9648 2 -9 -1 16-30.7841 23.6080 2 -8 1 16-45.6662 21.3059 2 -8 -1 16-6.63219 20.9643 2 -7 1 16 1.41022 23.0728 2 -7 -1 16 7.76733 24.2266 2 -6 1 16 0.44820 25.4927 2 -6 -1 16 22.5679 19.3870 2 -5 1 16 172.493 24.4777 2 -5 -1 16 200.310 27.0391 2 -4 1 16 44.7438 25.5054 2 -4 -1 16 44.3152 21.1182 2 -3 1 16 34.6846 22.4358 2 -3 -1 16 20.7341 18.8400 2 -2 1 16 16.8061 20.7143 2 -2 -1 16 13.9232 21.2737 2 -1 1 16 7.46497 22.2525 2 -1 -1 16 6.19976 22.4026 2 0 1 16 119.241 25.3938 2 0 -1 16 70.9615 23.2239 2 1 1 16 78.0014 24.3167 2 1 -1 16 51.5787 24.2379 2 2 -1 16 19.5747 23.2044 2 2 1 16 24.9867 21.5335 2 3 1 16 47.9448 20.5518 2 3 -1 16 64.3559 21.6838 2 4 1 16 9.87227 21.3852 2 4 -1 16 22.6668 20.3199 2 5 1 16-1.01337 24.3434 2 5 -1 16 27.2448 23.1321 2 6 1 16 3.86060 25.8793 2 6 -1 16 2.01698 24.2498 2 7 1 16-18.0944 25.4681 2 7 -1 16-6.44016 24.7243 2 8 -1 16 18.0828 21.9898 2 -11 2 16 23.4910 30.0214 2 -10 2 16-10.2640 29.4849 2 -10 -2 16-17.4224 19.8720 2 -9 2 16-25.0317 27.9025 2 -9 -2 16-17.2107 17.3545 2 -8 2 16-7.06169 26.6341 2 -8 -2 16 27.0641 16.8307 2 -7 2 16 7.39711 24.1074 2 -7 -2 16 26.5413 21.0436 2 -6 2 16 0.46308 22.9434 2 -6 -2 16 8.01470 18.8123 2 -5 2 16 11.7153 25.6109 2 -5 -2 16 2.61477 21.6116 2 -4 2 16 62.6243 22.8820 2 -4 -2 16 26.6979 22.1910 2 -3 2 16 5.33023 24.4847 2 -3 -2 16 19.9350 20.7180 2 -2 2 16 28.6225 23.9433 2 -2 -2 16 56.7753 19.2532 2 -1 2 16 35.7466 20.8738 2 -1 -2 16 61.8354 19.6754 2 0 2 16 39.9421 22.9898 2 0 -2 16 6.58391 19.3921 2 1 2 16 98.3529 26.6444 2 1 -2 16 68.3955 22.2744 2 2 -2 16 170.587 25.9829 2 2 2 16 183.062 28.0330 2 3 2 16 271.208 28.4404 2 3 -2 16 265.236 27.6694 2 4 2 16-14.0226 20.7036 2 4 -2 16 14.2535 25.1039 2 5 2 16-7.26719 22.7457 2 5 -2 16-8.06769 23.2548 2 6 2 16-25.9330 27.3367 2 6 -2 16 48.1826 21.1197 2 7 2 16-14.7506 28.0553 2 7 -2 16-8.73244 22.5423 2 8 -2 16-15.5675 22.9264 2 -9 3 16 26.3322 26.4337 2 -8 3 16-18.9721 23.2515 2 -7 3 16-0.62908 21.7559 2 -6 3 16 15.1529 25.3262 2 -5 3 16 24.9036 25.0409 2 -4 3 16-9.15977 22.5373 2 -3 3 16 10.7016 24.3517 2 -2 3 16-5.11587 24.1672 2 -1 3 16 26.1529 20.8500 2 0 3 16 39.7859 25.3126 2 1 3 16 57.6676 26.6885 2 2 3 16 55.9032 25.3252 2 3 3 16 85.3546 23.0612 2 4 3 16-8.40744 24.4112 2 5 3 16 19.6148 27.9891 2 6 -3 16 26.5242 16.5907 2 7 -3 16 12.6005 18.3936 2 8 -3 16-7.71538 19.3185 2 -7 4 16 41.8404 27.9331 2 -6 4 16 41.7932 23.2878 2 -5 4 16-2.93175 25.7612 2 -4 4 16 14.8886 25.6165 2 -3 4 16-14.4781 23.2367 2 -2 4 16 20.5392 24.0438 2 -1 4 16-12.7538 25.9389 2 0 4 16 15.7035 21.3606 2 1 4 16 19.2635 23.9543 2 2 4 16 123.685 28.4951 2 3 4 16 13.5625 25.7182 2 4 4 16 7.62784 21.6275 2 -3 5 16-12.1592 23.9225 2 -2 5 16 2.34716 26.3066 2 -1 5 16 59.7917 26.7685 2 0 5 16-7.02321 22.2820 2 -10 0 17 19.0480 27.9225 2 -9 0 17 6.74410 28.0680 2 -8 0 17-8.23336 27.4220 2 -7 0 17-4.98994 25.7159 2 -6 0 17-28.8572 21.5743 2 -5 0 17 18.0690 25.9221 2 -4 0 17 7.52034 22.1474 2 -3 0 17-5.56791 23.6491 2 -2 0 17 0.44459 18.9098 2 -1 0 17 4.23598 23.4585 2 0 0 17-0.54467 22.3709 2 1 0 17 13.7749 19.7863 2 2 0 17 22.7849 24.2758 2 3 0 17-10.0691 24.3483 2 4 0 17-10.3740 20.3041 2 5 0 17 10.3267 22.5460 2 -11 -1 17 42.9371 22.6456 2 -10 -1 17 28.3901 23.7723 2 -9 1 17-20.1681 27.8766 2 -9 -1 17-16.6595 24.5420 2 -8 1 17 4.08921 26.8657 2 -8 -1 17 4.64640 23.0608 2 -7 1 17-11.7716 25.2875 2 -7 -1 17 31.8779 22.5461 2 -6 1 17 66.4694 24.4117 2 -6 -1 17 40.0045 26.3652 2 -5 1 17 0.97163 26.7066 2 -5 -1 17-10.1604 20.9449 2 -4 1 17 17.3970 22.8188 2 -4 -1 17 9.20435 22.4983 2 -3 1 17-23.3281 23.6781 2 -3 -1 17-17.0315 18.6888 2 -2 1 17 7.30855 22.0822 2 -2 -1 17-10.0540 22.8601 2 -1 1 17 3.02048 25.3572 2 -1 -1 17-13.4685 22.7579 2 0 1 17-7.57410 20.8588 2 0 -1 17 10.5735 19.0658 2 1 1 17 11.6246 23.2431 2 1 -1 17 9.43778 23.3938 2 2 -1 17 112.557 26.4069 2 2 1 17 110.843 26.3765 2 3 1 17 31.6925 23.4379 2 3 -1 17 31.1713 22.5234 2 4 1 17 14.1502 22.2961 2 4 -1 17 8.63687 20.4268 2 5 -1 17 10.2353 25.3241 2 -8 -2 17 3.04125 17.1315 2 -7 2 17 21.2139 28.2219 2 -7 -2 17 4.26841 18.8275 2 -6 2 17 21.4687 26.7920 2 -6 -2 17-4.02510 20.1163 2 -5 2 17 9.34030 21.7584 2 -5 -2 17 3.73197 15.1934 2 -4 2 17 1.59131 25.9211 2 -4 -2 17-10.1341 17.9302 2 -3 2 17-32.7600 23.5773 2 -3 -2 17-14.7468 17.3283 2 -2 2 17-14.6837 24.3108 2 -2 -2 17-14.1071 17.4334 2 -1 2 17-14.0321 22.7778 2 -1 -2 17-4.14527 20.6212 2 0 2 17-0.17532 27.4215 2 0 -2 17 2.29097 21.7307 2 1 2 17 220.225 26.2794 2 1 -2 17 190.149 22.7884 2 2 -2 17 104.392 23.1491 2 2 2 17 73.7450 25.9460 2 3 -2 17 66.4897 23.5847 2 4 -2 17 2.36076 19.4345 2 5 -2 17 27.8361 17.8073 2 6 -2 17 21.8963 20.9735 2 -3 3 17-25.3021 23.5588 2 -2 3 17-1.59360 23.5184 2 -1 3 17-10.2341 24.7335 2 -4 0 18 25.0011 20.8909 2 -3 0 18 7.31885 26.6680 2 -2 0 18 3.38098 22.0304 2 -1 0 18 5.62853 25.4478 2 -6 -1 18 28.4335 19.0012 2 -5 -1 18 5.78259 20.1756 2 -4 -1 18 2.88975 23.2060 2 -3 -1 18-36.0309 18.5110 2 -2 -1 18-14.4625 23.5545 2 -1 -1 18 1.22796 18.9990 2 0 -1 18 7.41315 24.3763 2 1 -1 18 19.7674 20.2377 2 -5 -2 18 2.02646 19.2680 2 -4 -2 18-29.9162 18.1950 2 -3 -2 18-38.3289 18.3312 2 -2 -2 18-36.4020 18.7735 2 -1 -2 18-5.01232 20.4865 2 0 -2 18 48.2967 19.5860 2 1 -2 18 29.1089 21.9217 2 2 -2 18-2.82122 16.0650 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 12710 _shelx_res_file ; TITL b5cg CELL 0.71073 18.4670 8.6860 14.2420 90.00000 95.359 90.00000 ZERR 4 0.002 0.0008 0.0010 0.00000 0.007 0.00000 LATT 1 SYMM -X, Y+ 0.50000, -Z+ 0.50000 SFAC C H N O UNIT 116 96 8 8 PLAN 30 FMAP 2 OMIT -2 53.1 SIZE 0.48 0.32 0.24 TEMP 23.0' EXYZ C11 C14 EADP C11 C14 SIMU 0.01 C13 C16 L.S. 20 ACTA BOND $H CONF HTAB WGHT 0.063400 0.389000 FVAR 1.79327 0.60104 N1 3 0.656913 0.740775 0.237080 11.00000 0.06247 0.06089 = 0.05352 -0.00587 -0.00133 0.00607 C2 1 0.697338 0.818282 0.309189 11.00000 0.05570 0.05813 = 0.05589 -0.00141 0.00219 0.00486 N3 3 0.663071 0.833255 0.385603 11.00000 0.05050 0.07009 = 0.06346 -0.01402 0.00521 -0.00643 C3A 1 0.596646 0.761904 0.364196 11.00000 0.04882 0.05579 = 0.05869 -0.00735 -0.00522 0.00185 C4 1 0.539593 0.741542 0.419565 11.00000 0.05331 0.06298 = 0.06074 -0.00865 -0.00321 -0.00221 AFIX 43 H4 2 0.541759 0.782088 0.480199 11.00000 -1.20000 AFIX 0 C5 1 0.479428 0.659687 0.382711 11.00000 0.05035 0.05928 = 0.06995 0.00048 -0.00959 -0.00041 C6 1 0.476271 0.601866 0.290369 11.00000 0.06343 0.07795 = 0.07815 -0.00925 -0.01753 -0.01207 AFIX 43 H6 2 0.435063 0.547819 0.266738 11.00000 -1.20000 AFIX 0 C7 1 0.531469 0.621941 0.233783 11.00000 0.07626 0.08151 = 0.06499 -0.01399 -0.01280 -0.00754 AFIX 43 H7 2 0.528500 0.583457 0.172608 11.00000 -1.20000 AFIX 0 C7A 1 0.592373 0.702855 0.272235 11.00000 0.05750 0.05505 = 0.05925 -0.00293 -0.00742 0.00591 C21 1 0.770886 0.878716 0.298656 11.00000 0.05827 0.05193 = 0.05342 -0.00479 0.00861 0.00423 C22 1 0.780549 0.985254 0.227851 11.00000 0.07467 0.06267 = 0.06052 0.00767 0.00487 0.01151 AFIX 43 H22 2 0.740406 1.017824 0.188586 11.00000 -1.20000 AFIX 0 C23 1 0.847954 1.043251 0.214713 11.00000 0.08540 0.05860 = 0.06394 0.01092 0.01784 0.00419 AFIX 43 H23 2 0.852726 1.114346 0.166854 11.00000 -1.20000 AFIX 0 C23A 1 0.909114 0.997304 0.271845 11.00000 0.07116 0.04651 = 0.05764 -0.00374 0.02140 -0.00229 C24 1 0.980590 1.055392 0.260605 11.00000 0.08799 0.06243 = 0.08281 0.00314 0.03513 -0.01194 AFIX 43 H24 2 0.986679 1.124931 0.212316 11.00000 -1.20000 AFIX 0 C25 1 1.037880 1.012752 0.316962 11.00000 0.07041 0.07328 = 0.09848 -0.01264 0.03347 -0.01655 AFIX 43 H25 2 1.083190 1.052991 0.306950 11.00000 -1.20000 AFIX 0 C25A 1 1.032664 0.906719 0.392950 11.00000 0.05644 0.05932 = 0.07285 -0.02225 0.01522 -0.00200 C26 1 1.092242 0.861580 0.453555 11.00000 0.05883 0.08231 = 0.09510 -0.03383 0.00960 -0.00041 AFIX 43 H26 2 1.137943 0.902015 0.445860 11.00000 -1.20000 AFIX 0 C27 1 1.084356 0.758151 0.524508 11.00000 0.06476 0.09306 = 0.08614 -0.02376 -0.00780 0.01665 AFIX 43 H27 2 1.124865 0.729567 0.564416 11.00000 -1.20000 AFIX 0 C28 1 1.017931 0.696132 0.537716 11.00000 0.07409 0.07697 = 0.07324 -0.00474 -0.00055 0.01679 AFIX 43 H28 2 1.013918 0.625321 0.585935 11.00000 -1.20000 AFIX 0 C28A 1 0.956016 0.738421 0.479248 11.00000 0.06031 0.05670 = 0.05549 -0.00772 0.00537 0.00677 C29 1 0.885354 0.679463 0.490807 11.00000 0.07383 0.06597 = 0.06249 0.01216 0.01002 0.00407 AFIX 43 H29 2 0.879994 0.608780 0.538716 11.00000 -1.20000 AFIX 0 C210 1 0.826288 0.722537 0.434866 11.00000 0.05701 0.06230 = 0.06355 0.00761 0.01113 -0.00412 AFIX 43 H210 2 0.781222 0.681374 0.445184 11.00000 -1.20000 AFIX 0 C20A 1 0.831096 0.830571 0.359562 11.00000 0.05691 0.04456 = 0.04605 -0.00338 0.01066 0.00021 C23B 1 0.900949 0.890202 0.345579 11.00000 0.05789 0.04149 = 0.04994 -0.01045 0.01414 0.00040 C25B 1 0.963249 0.844933 0.405735 11.00000 0.05567 0.04762 = 0.05258 -0.01418 0.01149 0.00123 PART 1 C11 1 0.678907 0.695229 0.144294 21.00000 0.09688 0.07890 = 0.05028 -0.00787 0.00618 0.01054 AFIX 23 H11A 2 0.691664 0.787297 0.110988 21.00000 -1.20000 H11B 2 0.637441 0.648608 0.108214 21.00000 -1.20000 AFIX 0 C12 1 0.742281 0.583860 0.147202 21.00000 0.07682 0.06477 = 0.06208 0.00048 0.01664 0.01127 AFIX 23 H12A 2 0.785025 0.631731 0.179606 21.00000 -1.20000 H12B 2 0.752921 0.560507 0.083320 21.00000 -1.20000 AFIX 0 C13 1 0.725565 0.434744 0.197613 21.00000 0.17493 0.07256 = 0.11332 0.01440 0.05262 0.03027 AFIX 137 H13A 2 0.767281 0.368368 0.200539 21.00000 -1.50000 H13B 2 0.684955 0.384232 0.163611 21.00000 -1.50000 H13C 2 0.713947 0.457846 0.260394 21.00000 -1.50000 AFIX 0 PART 0 PART 2 SAME 0.01 0.02 C11 > C13 C14 1 0.678907 0.695229 0.144294 -21.00000 0.09688 0.07890 = 0.05028 -0.00787 0.00618 0.01054 AFIX 23 H14A 2 0.724169 0.745820 0.133273 -21.00000 -1.20000 H14B 2 0.642016 0.726896 0.095132 -21.00000 -1.20000 AFIX 0 C15 1 0.688563 0.524544 0.141181 -21.00000 0.19616 0.09296 = 0.09543 -0.02842 0.06106 0.01188 AFIX 23 H15A 2 0.701036 0.494659 0.079073 -21.00000 -1.20000 H15B 2 0.643127 0.474580 0.152091 -21.00000 -1.20000 AFIX 0 C16 1 0.748334 0.470740 0.215479 -21.00000 0.11808 0.06594 = 0.16966 -0.01597 0.06868 0.02230 AFIX 137 H16A 2 0.757291 0.362974 0.207071 -21.00000 -1.50000 H16B 2 0.733134 0.487791 0.277281 -21.00000 -1.50000 H16C 2 0.792101 0.527676 0.208729 -21.00000 -1.50000 AFIX 0 PART 0 C51 1 0.417927 0.627688 0.439838 11.00000 0.05402 0.06307 = 0.08879 -0.00003 -0.00896 -0.00511 O51 4 0.367324 0.545859 0.414752 11.00000 0.07178 0.10709 = 0.12378 -0.01664 -0.00187 -0.03645 O52 4 0.424445 0.696062 0.523312 11.00000 0.06637 0.10515 = 0.08855 -0.01382 0.01293 -0.02670 C52 1 0.368444 0.665207 0.586605 11.00000 0.06861 0.11066 = 0.09188 0.01047 0.01245 -0.01631 AFIX 23 H52A 2 0.388417 0.681737 0.651252 11.00000 -1.20000 H52B 2 0.353529 0.558338 0.580349 11.00000 -1.20000 AFIX 0 C53 1 0.304502 0.765307 0.565715 11.00000 0.12858 0.09991 = 0.13778 0.01696 0.05053 0.02276 AFIX 137 H53A 2 0.271440 0.751313 0.613179 11.00000 -1.50000 H53B 2 0.280577 0.738916 0.505107 11.00000 -1.50000 H53C 2 0.319849 0.870879 0.565255 11.00000 -1.50000 AFIX 0 HKLF 4 REM b5cg REM R1 = 0.0520 for 2593 Fo > 4sig(Fo) and 0.1053 for all 4691 data REM 320 parameters refined using 9 restraints END WGHT 0.0634 0.3890 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y+1/2, -z+1/2 HTAB C11 O51_$1 EQIV $2 -x+1, -y+2, -z+1 HTAB C53 N3_$2 REM Highest difference peak 0.150, deepest hole -0.168, 1-sigma level 0.031 Q1 1 0.4038 0.8032 0.4795 11.00000 0.05 0.15 Q2 1 0.9332 0.8527 0.3652 11.00000 0.05 0.14 Q3 1 0.8632 0.8843 0.3669 11.00000 0.05 0.13 Q4 1 0.5388 0.6857 0.5185 11.00000 0.05 0.12 Q5 1 0.3556 0.6605 0.3697 11.00000 0.05 0.12 Q6 1 0.6972 0.7581 0.3799 11.00000 0.05 0.11 Q7 1 0.3615 0.8102 0.5964 11.00000 0.05 0.11 Q8 1 0.6434 0.9463 0.4379 11.00000 0.05 0.11 Q9 1 0.6999 0.7432 0.4562 11.00000 0.05 0.11 Q10 1 1.0313 0.9211 0.3538 11.00000 0.05 0.10 Q11 1 0.5812 0.7062 0.4045 11.00000 0.05 0.10 Q12 1 0.5773 0.7820 0.2997 11.00000 0.05 0.10 Q13 1 0.9897 0.9046 0.4193 11.00000 0.05 0.10 Q14 1 0.8008 0.4106 0.2402 11.00000 0.05 0.10 Q15 1 0.2896 0.6859 0.4790 11.00000 0.05 0.10 Q16 1 1.0021 0.8658 0.3963 11.00000 0.05 0.10 Q17 1 0.5223 0.6420 0.4184 11.00000 0.05 0.10 Q18 1 0.5495 0.7216 0.2459 11.00000 0.05 0.10 Q19 1 0.3968 0.8087 0.6571 11.00000 0.05 0.10 Q20 1 0.8080 0.8341 0.3207 11.00000 0.05 0.10 Q21 1 0.5498 0.8194 0.3622 11.00000 0.05 0.10 Q22 1 0.7953 0.8755 0.3433 11.00000 0.05 0.09 Q23 1 0.9772 0.7478 0.5048 11.00000 0.05 0.09 Q24 1 0.3557 0.4700 0.3183 11.00000 0.05 0.09 Q25 1 0.5699 0.6964 0.1199 11.00000 0.05 0.09 Q26 1 0.7374 0.8243 0.3029 11.00000 0.05 0.09 Q27 1 1.0607 0.8705 0.4037 11.00000 0.05 0.09 Q28 1 0.4385 0.7020 0.3748 11.00000 0.05 0.09 Q29 1 0.7328 0.8679 0.3124 11.00000 0.05 0.09 Q30 1 0.8979 0.9637 0.3177 11.00000 0.05 0.09 ; _shelx_res_checksum 74756 _shelxl_version_number 2.014 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 N N1 0.65691(9) 0.7408(2) 0.23708(12) 0.0594(5) Uani d 1 . . C C2 0.69734(11) 0.8183(3) 0.30919(15) 0.0568(5) Uani d 1 . . N N3 0.66307(9) 0.8333(2) 0.38560(12) 0.0614(5) Uani d 1 . . C C3A 0.59665(10) 0.7619(2) 0.36420(15) 0.0551(5) Uani d 1 . . C C4 0.53959(11) 0.7415(2) 0.41957(16) 0.0595(6) Uani d 1 . . H H4 0.5418 0.7821 0.4802 0.071 Uiso calc 1 . . C C5 0.47943(11) 0.6597(3) 0.38271(16) 0.0608(6) Uani d 1 . . C C6 0.47627(13) 0.6019(3) 0.29037(18) 0.0747(7) Uani d 1 . . H H6 0.4351 0.5478 0.2667 0.090 Uiso calc 1 . . C C7 0.53147(13) 0.6219(3) 0.23378(17) 0.0755(7) Uani d 1 . . H H7 0.5285 0.5835 0.1726 0.091 Uiso calc 1 . . C C7A 0.59237(11) 0.7029(2) 0.27223(15) 0.0581(6) Uani d 1 . . C C21 0.77089(11) 0.8787(2) 0.29866(14) 0.0543(5) Uani d 1 . . C C22 0.78055(13) 0.9853(3) 0.22785(15) 0.0660(6) Uani d 1 . . H H22 0.7404 1.0178 0.1886 0.079 Uiso calc 1 . . C C23 0.84795(13) 1.0433(3) 0.21471(16) 0.0686(6) Uani d 1 . . H H23 0.8527 1.1143 0.1669 0.082 Uiso calc 1 . . C C23A 0.90911(12) 0.9973(2) 0.27184(15) 0.0575(5) Uani d 1 . . C C24 0.98059(14) 1.0554(3) 0.26061(18) 0.0760(7) Uani d 1 . . H H24 0.9867 1.1249 0.2123 0.091 Uiso calc 1 . . C C25 1.03788(14) 1.0128(3) 0.3170(2) 0.0791(7) Uani d 1 . . H H25 1.0832 1.0530 0.3070 0.095 Uiso calc 1 . . C C25A 1.03266(11) 0.9067(3) 0.39295(16) 0.0623(6) Uani d 1 . . C C26 1.09224(13) 0.8616(3) 0.4536(2) 0.0786(7) Uani d 1 . . H H26 1.1379 0.9020 0.4459 0.094 Uiso calc 1 . . C C27 1.08436(14) 0.7582(3) 0.5245(2) 0.0823(8) Uani d 1 . . H H27 1.1249 0.7296 0.5644 0.099 Uiso calc 1 . . C C28 1.01793(13) 0.6961(3) 0.53772(17) 0.0752(7) Uani d 1 . . H H28 1.0139 0.6253 0.5859 0.090 Uiso calc 1 . . C C28A 0.95602(11) 0.7384(3) 0.47925(15) 0.0575(5) Uani d 1 . . C C29 0.88535(12) 0.6795(3) 0.49081(16) 0.0672(6) Uani d 1 . . H H29 0.8800 0.6088 0.5387 0.081 Uiso calc 1 . . C C210 0.82629(11) 0.7225(3) 0.43487(15) 0.0606(6) Uani d 1 . . H H210 0.7812 0.6814 0.4452 0.073 Uiso calc 1 . . C C20A 0.83110(10) 0.8306(2) 0.35956(13) 0.0488(5) Uani d 1 . . C C23B 0.90095(10) 0.8902(2) 0.34558(13) 0.0492(5) Uani d 1 . . C C25B 0.96325(10) 0.8449(2) 0.40574(14) 0.0516(5) Uani d 1 . . C C11 0.67891(14) 0.6952(3) 0.14429(16) 0.0754(7) Uani d 0.601(8) A 1 H H11A 0.6917 0.7873 0.1110 0.090 Uiso calc 0.601(8) A 1 H H11B 0.6374 0.6486 0.1082 0.090 Uiso calc 0.601(8) A 1 C C12 0.7423(3) 0.5839(5) 0.1472(3) 0.0673(16) Uani d 0.601(8) A 1 H H12A 0.7850 0.6317 0.1796 0.081 Uiso calc 0.601(8) A 1 H H12B 0.7529 0.5605 0.0833 0.081 Uiso calc 0.601(8) A 1 C C13 0.7256(9) 0.4347(13) 0.1976(10) 0.118(5) Uani d 0.601(8) A 1 H H13A 0.7673 0.3684 0.2005 0.177 Uiso calc 0.601(8) A 1 H H13B 0.6850 0.3842 0.1636 0.177 Uiso calc 0.601(8) A 1 H H13C 0.7139 0.4578 0.2604 0.177 Uiso calc 0.601(8) A 1 C C14 0.67891(14) 0.6952(3) 0.14429(16) 0.0754(7) Uani d 0.399(8) A 2 H H14A 0.7242 0.7458 0.1333 0.090 Uiso calc 0.399(8) A 2 H H14B 0.6420 0.7269 0.0951 0.090 Uiso calc 0.399(8) A 2 C C15 0.6886(8) 0.5245(9) 0.1412(6) 0.125(5) Uani d 0.399(8) A 2 H H15A 0.7010 0.4947 0.0791 0.150 Uiso calc 0.399(8) A 2 H H15B 0.6431 0.4746 0.1521 0.150 Uiso calc 0.399(8) A 2 C C16 0.7483(12) 0.4707(19) 0.2155(15) 0.114(6) Uani d 0.399(8) A 2 H H16A 0.7573 0.3630 0.2071 0.172 Uiso calc 0.399(8) A 2 H H16B 0.7331 0.4878 0.2773 0.172 Uiso calc 0.399(8) A 2 H H16C 0.7921 0.5277 0.2087 0.172 Uiso calc 0.399(8) A 2 C C51 0.41793(12) 0.6277(3) 0.43984(19) 0.0696(6) Uani d 1 . . O O51 0.36732(9) 0.5459(2) 0.41475(14) 0.1016(6) Uani d 1 . . O O52 0.42445(8) 0.6961(2) 0.52331(13) 0.0863(5) Uani d 1 . . C C52 0.36844(13) 0.6652(4) 0.58661(19) 0.0901(8) Uani d 1 . . H H52A 0.3884 0.6817 0.6513 0.108 Uiso calc 1 . . H H52B 0.3535 0.5583 0.5803 0.108 Uiso calc 1 . . C C53 0.30450(18) 0.7653(4) 0.5657(2) 0.1197(12) Uani d 1 . . H H53A 0.2714 0.7513 0.6132 0.180 Uiso calc 1 . . H H53B 0.2806 0.7389 0.5051 0.180 Uiso calc 1 . . H H53C 0.3198 0.8709 0.5653 0.180 Uiso calc 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 N1 0.0625(11) 0.0609(11) 0.0535(10) 0.0061(9) -0.0013(8) -0.0059(9) C2 0.0557(12) 0.0581(14) 0.0559(13) 0.0049(11) 0.0022(10) -0.0014(10) N3 0.0505(10) 0.0701(12) 0.0635(11) -0.0064(9) 0.0052(8) -0.0140(9) C3A 0.0488(11) 0.0558(13) 0.0587(12) 0.0018(10) -0.0052(9) -0.0074(10) C4 0.0533(12) 0.0630(14) 0.0607(13) -0.0022(11) -0.0032(10) -0.0086(11) C5 0.0504(12) 0.0593(14) 0.0700(14) -0.0004(10) -0.0096(10) 0.0005(11) C6 0.0634(14) 0.0779(17) 0.0781(16) -0.0121(13) -0.0175(13) -0.0093(14) C7 0.0763(16) 0.0815(18) 0.0650(14) -0.0075(14) -0.0128(13) -0.0140(13) C7A 0.0575(13) 0.0550(14) 0.0593(13) 0.0059(11) -0.0074(10) -0.0029(11) C21 0.0583(12) 0.0519(13) 0.0534(12) 0.0042(10) 0.0086(9) -0.0048(10) C22 0.0747(15) 0.0627(15) 0.0605(14) 0.0115(12) 0.0049(11) 0.0077(12) C23 0.0854(17) 0.0586(15) 0.0639(14) 0.0042(13) 0.0178(12) 0.0109(12) C23A 0.0712(14) 0.0465(12) 0.0576(13) -0.0023(11) 0.0214(11) -0.0037(10) C24 0.0880(18) 0.0624(16) 0.0828(17) -0.0119(14) 0.0351(15) 0.0031(13) C25 0.0704(16) 0.0733(17) 0.0985(19) -0.0165(14) 0.0335(15) -0.0126(16) C25A 0.0564(13) 0.0593(14) 0.0728(15) -0.0020(11) 0.0152(11) -0.0223(12) C26 0.0588(14) 0.0823(19) 0.0951(19) -0.0004(13) 0.0096(14) -0.0338(16) C27 0.0648(16) 0.093(2) 0.0861(19) 0.0166(15) -0.0078(13) -0.0238(17) C28 0.0741(16) 0.0770(17) 0.0732(16) 0.0168(14) -0.0005(12) -0.0047(13) C28A 0.0603(13) 0.0567(13) 0.0555(12) 0.0068(11) 0.0054(10) -0.0077(11) C29 0.0738(15) 0.0660(15) 0.0625(14) 0.0041(13) 0.0100(12) 0.0122(12) C210 0.0570(13) 0.0623(15) 0.0635(13) -0.0041(11) 0.0111(10) 0.0076(11) C20A 0.0569(12) 0.0446(11) 0.0461(11) 0.0002(10) 0.0107(9) -0.0034(9) C23B 0.0579(12) 0.0415(11) 0.0499(11) 0.0004(9) 0.0141(9) -0.0104(9) C25B 0.0557(12) 0.0476(12) 0.0526(12) 0.0012(10) 0.0115(9) -0.0142(10) C11 0.0969(18) 0.0789(18) 0.0503(13) 0.0105(15) 0.0062(12) -0.0079(12) C12 0.077(3) 0.065(3) 0.062(2) 0.011(2) 0.017(2) 0.000(2) C13 0.175(13) 0.073(6) 0.113(6) 0.030(7) 0.053(6) 0.014(6) C14 0.0969(18) 0.0789(18) 0.0503(13) 0.0105(15) 0.0062(12) -0.0079(12) C15 0.196(14) 0.093(8) 0.095(6) 0.012(8) 0.061(7) -0.028(6) C16 0.118(10) 0.066(8) 0.170(12) 0.022(8) 0.069(9) -0.016(8) C51 0.0540(13) 0.0631(15) 0.0888(18) -0.0051(12) -0.0090(12) 0.0000(14) O51 0.0718(11) 0.1071(15) 0.1238(15) -0.0365(11) -0.0019(10) -0.0166(12) O52 0.0664(10) 0.1052(14) 0.0885(12) -0.0267(10) 0.0129(9) -0.0138(11) C52 0.0686(16) 0.111(2) 0.0919(19) -0.0163(16) 0.0125(14) 0.0105(17) C53 0.129(3) 0.100(2) 0.138(3) 0.023(2) 0.051(2) 0.017(2) 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' 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 C7A N1 C2 . . 105.76(17) ? C7A N1 C11 . . 125.70(18) ? C2 N1 C11 . . 128.37(19) ? N3 C2 N1 . . 113.17(18) ? N3 C2 C21 . . 124.54(18) ? N1 C2 C21 . . 122.28(18) ? C2 N3 C3A . . 104.99(17) ? N3 C3A C4 . . 129.65(19) ? N3 C3A C7A . . 109.96(18) ? C4 C3A C7A . . 120.38(19) ? C5 C4 C3A . . 118.5(2) ? C5 C4 H4 . . 120.7 ? C3A C4 H4 . . 120.7 ? C4 C5 C6 . . 120.1(2) ? C4 C5 C51 . . 121.2(2) ? C6 C5 C51 . . 118.7(2) ? C7 C6 C5 . . 122.6(2) ? C7 C6 H6 . . 118.7 ? C5 C6 H6 . . 118.7 ? C6 C7 C7A . . 116.8(2) ? C6 C7 H7 . . 121.6 ? C7A C7 H7 . . 121.6 ? N1 C7A C7 . . 132.3(2) ? N1 C7A C3A . . 106.11(17) ? C7 C7A C3A . . 121.6(2) ? C22 C21 C20A . . 119.75(19) ? C22 C21 C2 . . 119.41(19) ? C20A C21 C2 . . 120.84(19) ? C23 C22 C21 . . 121.5(2) ? C23 C22 H22 . . 119.3 ? C21 C22 H22 . . 119.3 ? C22 C23 C23A . . 120.9(2) ? C22 C23 H23 . . 119.5 ? C23A C23 H23 . . 119.5 ? C23 C23A C23B . . 119.0(2) ? C23 C23A C24 . . 122.7(2) ? C23B C23A C24 . . 118.3(2) ? C25 C24 C23A . . 121.8(2) ? C25 C24 H24 . . 119.1 ? C23A C24 H24 . . 119.1 ? C24 C25 C25A . . 122.3(2) ? C24 C25 H25 . . 118.9 ? C25A C25 H25 . . 118.9 ? C26 C25A C25B . . 119.1(2) ? C26 C25A C25 . . 123.1(2) ? C25B C25A C25 . . 117.8(2) ? C27 C26 C25A . . 120.7(2) ? C27 C26 H26 . . 119.7 ? C25A C26 H26 . . 119.7 ? C28 C27 C26 . . 121.2(2) ? C28 C27 H27 . . 119.4 ? C26 C27 H27 . . 119.4 ? C27 C28 C28A . . 120.5(2) ? C27 C28 H28 . . 119.7 ? C28A C28 H28 . . 119.7 ? C28 C28A C25B . . 119.0(2) ? C28 C28A C29 . . 122.9(2) ? C25B C28A C29 . . 118.15(19) ? C210 C29 C28A . . 122.2(2) ? C210 C29 H29 . . 118.9 ? C28A C29 H29 . . 118.9 ? C29 C210 C20A . . 121.5(2) ? C29 C210 H210 . . 119.2 ? C20A C210 H210 . . 119.2 ? C21 C20A C23B . . 118.70(18) ? C21 C20A C210 . . 123.67(19) ? C23B C20A C210 . . 117.62(18) ? C20A C23B C23A . . 120.15(18) ? C20A C23B C25B . . 120.52(18) ? C23A C23B C25B . . 119.32(18) ? C28A C25B C25A . . 119.50(19) ? C28A C25B C23B . . 119.98(18) ? C25A C25B C23B . . 120.5(2) ? N1 C11 C12 . . 115.1(2) ? N1 C11 H11A . . 108.5 ? C12 C11 H11A . . 108.5 ? N1 C11 H11B . . 108.5 ? C12 C11 H11B . . 108.5 ? H11A C11 H11B . . 107.5 ? C11 C12 C13 . . 111.4(7) ? C11 C12 H12A . . 109.3 ? C13 C12 H12A . . 109.3 ? C11 C12 H12B . . 109.3 ? C13 C12 H12B . . 109.3 ? H12A C12 H12B . . 108.0 ? C12 C13 H13A . . 109.5 ? C12 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C12 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C16 C15 H15A . . 109.4 ? C16 C15 H15B . . 109.4 ? H15A C15 H15B . . 108.0 ? C15 C16 H16A . . 109.5 ? C15 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C15 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? O51 C51 O52 . . 122.4(2) ? O51 C51 C5 . . 124.2(2) ? O52 C51 C5 . . 113.46(19) ? C51 O52 C52 . . 117.52(19) ? O52 C52 C53 . . 111.6(2) ? O52 C52 H52A . . 109.3 ? C53 C52 H52A . . 109.3 ? O52 C52 H52B . . 109.3 ? C53 C52 H52B . . 109.3 ? H52A C52 H52B . . 108.0 ? C52 C53 H53A . . 109.5 ? C52 C53 H53B . . 109.5 ? H53A C53 H53B . . 109.5 ? C52 C53 H53C . . 109.5 ? H53A C53 H53C . . 109.5 ? H53B C53 H53C . . 109.5 ? 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 N1 C7A . 1.375(3) ? N1 C2 . 1.386(3) ? N1 C11 . 1.472(3) ? C2 N3 . 1.315(3) ? C2 C21 . 1.477(3) ? N3 C3A . 1.383(2) ? C3A C4 . 1.385(3) ? C3A C7A . 1.402(3) ? C4 C5 . 1.381(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.404(3) ? C5 C51 . 1.484(3) ? C6 C7 . 1.368(3) ? C6 H6 . 0.9300 ? C7 C7A . 1.394(3) ? C7 H7 . 0.9300 ? C21 C22 . 1.392(3) ? C21 C20A . 1.408(3) ? C22 C23 . 1.372(3) ? C22 H22 . 0.9300 ? C23 C23A . 1.388(3) ? C23 H23 . 0.9300 ? C23A C23B . 1.421(3) ? C23A C24 . 1.436(3) ? C24 C25 . 1.320(3) ? C24 H24 . 0.9300 ? C25 C25A . 1.431(3) ? C25 H25 . 0.9300 ? C25A C26 . 1.390(3) ? C25A C25B . 1.417(3) ? C26 C27 . 1.370(4) ? C26 H26 . 0.9300 ? C27 C28 . 1.369(3) ? C27 H27 . 0.9300 ? C28 C28A . 1.399(3) ? C28 H28 . 0.9300 ? C28A C25B . 1.413(3) ? C28A C29 . 1.426(3) ? C29 C210 . 1.342(3) ? C29 H29 . 0.9300 ? C210 C20A . 1.434(3) ? C210 H210 . 0.9300 ? C20A C23B . 1.421(3) ? C23B C25B . 1.424(3) ? C11 C12 . 1.516(4) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C12 C13 . 1.526(10) ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 H13A . 0.9600 ? C13 H13B . 0.9600 ? C13 H13C . 0.9600 ? C15 C16 . 1.529(12) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 H16A . 0.9600 ? C16 H16B . 0.9600 ? C16 H16C . 0.9600 ? C51 O51 . 1.202(3) ? C51 O52 . 1.324(3) ? O52 C52 . 1.459(3) ? C52 C53 . 1.474(4) ? C52 H52A . 0.9700 ? C52 H52B . 0.9700 ? C53 H53A . 0.9600 ? C53 H53B . 0.9600 ? C53 H53C . 0.9600 ? 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 _geom_hbond_publ_flag C11 H11A O51 2_655 0.97 2.51 3.253(3) 133 no C22 H22 O51 2_655 0.93 2.37 3.290(3) 168 no 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 C7A N1 C2 N3 . . . . -0.8(2) ? C11 N1 C2 N3 . . . . -176.1(2) ? C7A N1 C2 C21 . . . . -179.88(19) ? C11 N1 C2 C21 . . . . 4.7(3) ? N1 C2 N3 C3A . . . . 0.3(2) ? C21 C2 N3 C3A . . . . 179.40(19) ? C2 N3 C3A C4 . . . . 178.9(2) ? C2 N3 C3A C7A . . . . 0.3(2) ? N3 C3A C4 C5 . . . . -177.3(2) ? C7A C3A C4 C5 . . . . 1.2(3) ? C3A C4 C5 C6 . . . . -1.3(3) ? C3A C4 C5 C51 . . . . 177.2(2) ? C4 C5 C6 C7 . . . . 0.6(4) ? C51 C5 C6 C7 . . . . -178.0(2) ? C5 C6 C7 C7A . . . . 0.4(4) ? C2 N1 C7A C7 . . . . -178.2(2) ? C11 N1 C7A C7 . . . . -2.7(4) ? C2 N1 C7A C3A . . . . 0.9(2) ? C11 N1 C7A C3A . . . . 176.41(19) ? C6 C7 C7A N1 . . . . 178.5(2) ? C6 C7 C7A C3A . . . . -0.5(3) ? N3 C3A C7A N1 . . . . -0.7(2) ? C4 C3A C7A N1 . . . . -179.50(19) ? N3 C3A C7A C7 . . . . 178.5(2) ? C4 C3A C7A C7 . . . . -0.3(3) ? N3 C2 C21 C22 . . . . -120.0(2) ? N1 C2 C21 C22 . . . . 59.0(3) ? N3 C2 C21 C20A . . . . 59.6(3) ? N1 C2 C21 C20A . . . . -121.4(2) ? C20A C21 C22 C23 . . . . 1.1(3) ? C2 C21 C22 C23 . . . . -179.3(2) ? C21 C22 C23 C23A . . . . 0.0(3) ? C22 C23 C23A C23B . . . . -0.9(3) ? C22 C23 C23A C24 . . . . -179.9(2) ? C23 C23A C24 C25 . . . . 178.5(2) ? C23B C23A C24 C25 . . . . -0.5(3) ? C23A C24 C25 C25A . . . . -0.2(4) ? C24 C25 C25A C26 . . . . -179.4(2) ? C24 C25 C25A C25B . . . . 1.1(3) ? C25B C25A C26 C27 . . . . 0.3(3) ? C25 C25A C26 C27 . . . . -179.2(2) ? C25A C26 C27 C28 . . . . 0.1(4) ? C26 C27 C28 C28A . . . . -0.7(4) ? C27 C28 C28A C25B . . . . 0.7(3) ? C27 C28 C28A C29 . . . . -178.9(2) ? C28 C28A C29 C210 . . . . 179.2(2) ? C25B C28A C29 C210 . . . . -0.4(3) ? C28A C29 C210 C20A . . . . 0.3(4) ? C22 C21 C20A C23B . . . . -1.4(3) ? C2 C21 C20A C23B . . . . 179.00(17) ? C22 C21 C20A C210 . . . . 179.4(2) ? C2 C21 C20A C210 . . . . -0.2(3) ? C29 C210 C20A C21 . . . . 179.6(2) ? C29 C210 C20A C23B . . . . 0.4(3) ? C21 C20A C23B C23A . . . . 0.5(3) ? C210 C20A C23B C23A . . . . 179.80(18) ? C21 C20A C23B C25B . . . . 179.80(18) ? C210 C20A C23B C25B . . . . -0.9(3) ? C23 C23A C23B C20A . . . . 0.6(3) ? C24 C23A C23B C20A . . . . 179.60(18) ? C23 C23A C23B C25B . . . . -178.71(19) ? C24 C23A C23B C25B . . . . 0.3(3) ? C28 C28A C25B C25A . . . . -0.2(3) ? C29 C28A C25B C25A . . . . 179.43(18) ? C28 C28A C25B C23B . . . . -179.73(19) ? C29 C28A C25B C23B . . . . -0.1(3) ? C26 C25A C25B C28A . . . . -0.3(3) ? C25 C25A C25B C28A . . . . 179.22(19) ? C26 C25A C25B C23B . . . . 179.24(19) ? C25 C25A C25B C23B . . . . -1.2(3) ? C20A C23B C25B C28A . . . . 0.8(3) ? C23A C23B C25B C28A . . . . -179.91(18) ? C20A C23B C25B C25A . . . . -178.75(17) ? C23A C23B C25B C25A . . . . 0.5(3) ? C7A N1 C11 C12 . . . . -112.6(3) ? C2 N1 C11 C12 . . . . 61.9(4) ? N1 C11 C12 C13 . . . . 59.1(9) ? C4 C5 C51 O51 . . . . -173.1(2) ? C6 C5 C51 O51 . . . . 5.5(4) ? C4 C5 C51 O52 . . . . 5.7(3) ? C6 C5 C51 O52 . . . . -175.8(2) ? O51 C51 O52 C52 . . . . 1.8(4) ? C5 C51 O52 C52 . . . . -177.0(2) ? C51 O52 C52 C53 . . . . -83.7(3) ? _cod_database_fobs_code 2243847