#------------------------------------------------------------------------------ #$Date: 2017-07-12 00:28:33 +0300 (Wed, 12 Jul 2017) $ #$Revision: 198646 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/41/4514163.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4514163 loop_ _publ_author_name 'Reay, Alan J.' 'Hammarback, L. Anders' 'Bray, Joshua T. W.' 'Sheridan, Thomas' 'Turnbull, David' 'Whitwood, Adrian C.' 'Fairlamb, Ian J. S.' _publ_section_title ; Mild and Regioselective Pd(OAc)2-Catalyzed C--H Arylation of Tryptophans by [ArN2]X, Promoted by Tosic Acid ; _journal_name_full 'ACS Catalysis' _journal_page_first 5174 _journal_paper_doi 10.1021/acscatal.6b03121 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H19 Cl N2 O3' _chemical_formula_sum 'C20 H19 Cl N2 O3' _chemical_formula_weight 370.82 _space_group_crystal_system trigonal _space_group_IT_number 146 _space_group_name_Hall 'R 3' _space_group_name_H-M_alt 'R 3' _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2016-12-01 _audit_creation_method ; Olex2 1.2 (compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 9 _cell_length_a 20.7806(2) _cell_length_b 20.7806(2) _cell_length_c 11.18107(13) _cell_measurement_reflns_used 13099 _cell_measurement_temperature 110.05(10) _cell_measurement_theta_max 70.8280 _cell_measurement_theta_min 4.2340 _cell_volume 4181.48(7) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 110.05(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1450 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -9.00 52.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 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28.0000 118.0000 -86.6126 25 #__ type_ start__ end____ width___ exp.time_ 72 omega -34.00 4.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 12.0000 116.0000 175.3026 38 #__ type_ start__ end____ width___ exp.time_ 73 omega -63.00 -21.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 -77.0000 -60.0000 42 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0560911000 _diffrn_orient_matrix_UB_12 -0.0307113000 _diffrn_orient_matrix_UB_13 -0.1039413000 _diffrn_orient_matrix_UB_21 -0.0475462000 _diffrn_orient_matrix_UB_22 -0.0722423000 _diffrn_orient_matrix_UB_23 0.0708178000 _diffrn_orient_matrix_UB_31 -0.0438163000 _diffrn_orient_matrix_UB_32 0.0341389000 _diffrn_orient_matrix_UB_33 0.0562371000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0214 _diffrn_reflns_av_unetI/netI 0.0128 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 19066 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.013 _diffrn_reflns_theta_max 67.013 _diffrn_reflns_theta_min 4.255 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.004 _exptl_absorpt_correction_T_max 0.986 _exptl_absorpt_correction_T_min 0.974 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.325 _exptl_crystal_description irregular _exptl_crystal_F_000 1746 _exptl_crystal_size_max 0.183 _exptl_crystal_size_mid 0.1321 _exptl_crystal_size_min 0.0705 _refine_diff_density_max 0.159 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.030 _refine_ls_abs_structure_details ; Flack x determined using 1613 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.005(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 3300 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0219 _refine_ls_R_factor_gt 0.0217 _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^)+(0.0300P)^2^+2.5982P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.0552 _reflns_Friedel_coverage 0.999 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 3273 _reflns_number_total 3300 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs6b03121_si_002.cif _cod_data_source_block ijsf1487 _cod_original_cell_volume 4181.48(10) _cod_database_code 4514163 _chemical_oxdiff_formula 'C20 H19 Cl N2 O3' _chemical_oxdiff_usercomment Alan-5-405 _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. ; _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C16(H16) 2.b Secondary CH2 refined with riding coordinates: C15(H15A,H15B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14) 2.d Idealised Me refined as rotating group: C18(H18A,H18B,H18C), C20(H20A,H20B,H20C) ; _shelx_res_file ; ijsf1487.res created by SHELXL-2014/7 TITL ijsf1487 in R3 #146 REM reset to R3 #146 CELL 1.54184 20.780602 20.780602 11.181069 90 90 120 ZERR 9 0.000222 0.000222 0.000129 0 0 0 LATT -3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H Cl N O UNIT 180 171 9 18 27 L.S. 8 PLAN 20 BOND MORE -1 BOND $H CONF fmap 2 acta OMIT -1 6 -1 OMIT 2 8 0 REM REM REM WGHT 0.030000 2.598200 FVAR 3.19132 C1 1 0.565287 0.884327 0.213266 11.00000 0.01674 0.01300 = 0.02115 -0.00096 -0.00001 0.00684 C2 1 0.568779 0.919473 0.105093 11.00000 0.02471 0.01909 = 0.02546 0.00331 -0.00030 0.01306 AFIX 43 H2 2 0.540136 0.941738 0.092086 11.00000 -1.20000 AFIX 0 C3 1 0.616198 0.920054 0.018077 11.00000 0.02857 0.01882 = 0.02078 0.00518 0.00232 0.00900 AFIX 43 H3 2 0.620246 0.944007 -0.054136 11.00000 -1.20000 AFIX 0 C4 1 0.658353 0.885300 0.036317 11.00000 0.02385 0.02059 = 0.02379 0.00066 0.00515 0.00868 AFIX 43 H4 2 0.689266 0.885850 -0.024306 11.00000 -1.20000 AFIX 0 C5 1 0.654569 0.850098 0.143597 11.00000 0.01850 0.01656 = 0.02470 -0.00081 0.00109 0.00923 AFIX 43 H5 2 0.682583 0.827016 0.155153 11.00000 -1.20000 AFIX 0 C6 1 0.607928 0.849808 0.234333 11.00000 0.01372 0.01106 = 0.02001 -0.00175 -0.00212 0.00413 C7 1 0.592584 0.822070 0.354896 11.00000 0.01441 0.01225 = 0.01801 -0.00316 -0.00385 0.00613 C8 1 0.542135 0.839570 0.400702 11.00000 0.01570 0.01318 = 0.01876 -0.00240 -0.00305 0.00748 C9 1 0.504639 0.823686 0.517865 11.00000 0.02260 0.01408 = 0.01879 -0.00123 -0.00043 0.01220 C10 1 0.428963 0.798657 0.524074 11.00000 0.02607 0.02224 = 0.01888 0.00029 -0.00128 0.01549 AFIX 43 H10 2 0.401967 0.789991 0.453721 11.00000 -1.20000 AFIX 0 C11 1 0.392913 0.786351 0.633204 11.00000 0.02495 0.02649 = 0.02505 0.00246 0.00429 0.01606 AFIX 43 H11 2 0.342251 0.769648 0.636641 11.00000 -1.20000 AFIX 0 C12 1 0.434024 0.799486 0.736773 11.00000 0.03842 0.02445 = 0.01812 0.00166 0.00570 0.02083 C13 1 0.508682 0.822947 0.734195 11.00000 0.03834 0.02737 = 0.01738 -0.00482 -0.00709 0.02178 AFIX 43 H13 2 0.534975 0.830453 0.805029 11.00000 -1.20000 AFIX 0 C14 1 0.544408 0.835316 0.624503 11.00000 0.02500 0.02263 = 0.02184 -0.00537 -0.00511 0.01515 AFIX 43 H14 2 0.594954 0.851390 0.621851 11.00000 -1.20000 AFIX 0 C15 1 0.622986 0.777591 0.412305 11.00000 0.01478 0.01437 = 0.01973 -0.00301 -0.00356 0.00843 AFIX 23 H15A 2 0.635184 0.792938 0.495042 11.00000 -1.20000 H15B 2 0.668482 0.787997 0.371837 11.00000 -1.20000 AFIX 0 C16 1 0.567921 0.693448 0.408016 11.00000 0.01264 0.01581 = 0.01792 -0.00019 -0.00119 0.00884 AFIX 13 H16 2 0.525005 0.681677 0.458875 11.00000 -1.20000 AFIX 0 C17 1 0.542223 0.671987 0.279778 11.00000 0.01559 0.01168 = 0.01864 -0.00201 -0.00151 0.00665 C18 1 0.447853 0.650852 0.142495 11.00000 0.03595 0.04618 = 0.02388 -0.01092 -0.01621 0.02281 AFIX 137 H18A 2 0.479307 0.693767 0.095003 11.00000 -1.50000 H18B 2 0.397976 0.642275 0.141013 11.00000 -1.50000 H18C 2 0.448484 0.608293 0.110537 11.00000 -1.50000 AFIX 0 C19 1 0.571648 0.579683 0.442788 11.00000 0.01720 0.01546 = 0.02551 -0.00002 -0.00163 0.00819 C20 1 0.615644 0.546262 0.493114 11.00000 0.02384 0.01791 = 0.05233 0.00136 -0.00989 0.01160 AFIX 137 H20A 2 0.627848 0.522889 0.429986 11.00000 -1.50000 H20B 2 0.586587 0.509937 0.552640 11.00000 -1.50000 H20C 2 0.660532 0.584664 0.528782 11.00000 -1.50000 AFIX 0 CL1 3 0.389790 0.786775 0.874320 11.00000 0.05679 0.05246 = 0.01857 0.00465 0.01127 0.03553 N1 4 0.524543 0.876060 0.314753 11.00000 0.02132 0.02073 = 0.02065 0.00180 0.00229 0.01640 N2 4 0.604277 0.654021 0.451248 11.00000 0.01417 0.01498 = 0.02756 -0.00171 -0.00749 0.00746 O1 5 0.579009 0.667584 0.200192 11.00000 0.02690 0.02324 = 0.02076 -0.00254 0.00292 0.01598 O2 5 0.474700 0.663256 0.264612 11.00000 0.01839 0.02818 = 0.01852 -0.00508 -0.00699 0.01379 O3 5 0.510151 0.541919 0.396311 11.00000 0.01737 0.01657 = 0.03438 -0.00257 -0.00648 0.00644 H2A 2 0.647155 0.680681 0.480412 11.00000 0.03046 H1 2 0.500835 0.896035 0.327315 11.00000 0.02175 HKLF 4 REM ijsf1487 in R3 #146 REM R1 = 0.0217 for 3273 Fo > 4sig(Fo) and 0.0219 for all 3300 data REM 245 parameters refined using 1 restraints END WGHT 0.0300 2.5983 REM Highest difference peak 0.159, deepest hole -0.232, 1-sigma level 0.030 Q1 1 0.5561 0.6814 0.3479 11.00000 0.05 0.16 Q2 1 0.4328 0.7963 0.9024 11.00000 0.05 0.16 Q3 1 0.5216 0.8295 0.4615 11.00000 0.05 0.14 Q4 1 0.5966 0.7338 0.4038 11.00000 0.05 0.14 Q5 1 0.5622 0.9016 0.1633 11.00000 0.05 0.13 Q6 1 0.6106 0.8395 0.2956 11.00000 0.05 0.12 Q7 1 0.6017 0.7940 0.3821 11.00000 0.05 0.12 Q8 1 0.5197 0.8244 0.5677 11.00000 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590.733 5 7 10 9 23323.4 665.103 10 -17 7 9 23511.2 673.914 16 10 -17 9 22833.4 634.432 27 -16 6 -10 2775.94 175.800 12 6 10 -10 3019.02 187.581 39 6 10 -10 2460.10 152.004 36 -16 6 -10 3028.31 182.463 32 -16 6 -7 590.050 157.120 12 6 10 -7 607.652 163.705 39 6 10 -7 766.191 186.816 35 -16 6 -7 495.315 148.781 32 6 10 -7 874.368 164.284 31 6 10 -4 17389.0 991.411 50 -16 6 -4 19357.0 658.098 12 6 10 -4 19365.3 667.266 31 6 10 -4 18768.2 660.828 42 6 10 -4 20387.1 718.391 40 -16 6 -4 18259.7 631.897 32 10 -16 -4 19451.9 1011.18 59 -16 6 -4 17100.0 1065.34 2 -16 6 -1 6581.03 363.190 13 6 10 -1 5162.46 529.890 44 -16 6 -1 6125.55 337.469 12 10 -16 -1 6233.74 626.085 58 6 10 -1 5614.50 342.558 42 -16 6 -1 5527.27 577.398 2 6 10 -1 5221.57 317.184 31 10 -16 -1 5895.83 626.293 57 10 -16 2 3123.70 507.028 46 -16 6 2 3003.94 256.845 5 6 10 2 2577.34 408.530 44 6 10 2 2638.02 233.109 42 -16 6 2 2230.65 226.448 17 10 -16 2 2820.33 461.231 47 -16 6 2 2877.55 242.137 4 6 10 2 2994.74 251.763 7 -16 6 2 3165.92 492.539 2 -16 6 2 2945.16 259.068 13 -16 6 5 64901.8 2274.65 2 6 10 5 71893.1 1599.77 10 10 -16 5 70013.9 1601.58 23 -16 6 5 71334.8 1590.02 5 6 10 5 67769.0 2108.51 44 10 -16 5 66581.1 2221.39 47 6 10 5 68083.3 1576.78 7 10 -16 5 70866.8 2413.53 45 10 -16 8 6721.56 359.192 23 -16 6 8 7014.41 365.628 5 10 -16 8 6539.65 387.408 22 6 10 8 6380.32 382.577 10 -16 6 8 6438.24 391.026 16 6 10 8 6719.70 337.119 7 10 -16 8 7018.24 390.152 27 -15 5 -8 21404.4 672.148 12 5 10 -8 22313.4 700.423 39 5 10 -8 20884.2 629.720 31 5 10 -8 22115.2 705.407 35 -15 5 -8 22110.6 689.663 32 -15 5 -5 64173.8 2235.07 2 10 -15 -5 67350.5 2117.21 59 -15 5 -5 69140.6 1519.48 12 5 10 -5 68968.7 2153.26 50 5 10 -5 69199.4 1514.91 35 5 10 -5 67616.0 1522.34 31 -15 5 -5 70311.3 1522.84 32 5 10 -2 43540.8 1516.77 44 -15 5 -2 44751.9 1666.02 2 10 -15 -2 43823.2 1648.26 58 10 -15 1 7283.22 669.222 46 5 10 1 6724.67 605.817 44 -15 5 1 7651.15 663.402 2 10 -15 4 236684. 5269.86 45 -15 5 4 251018. 4252.14 5 10 -15 4 231702. 5156.37 47 -15 5 4 226204. 5146.06 2 5 10 4 234422. 4985.87 44 -15 5 4 236900. 4260.82 17 5 10 4 238012. 4232.71 7 -15 5 4 235500. 4200.90 4 5 10 4 240068. 4229.59 10 10 -15 7 1481.04 243.687 27 10 -15 7 1244.92 196.560 23 10 -15 7 1644.14 248.796 22 10 -15 7 633.978 339.234 45 5 10 7 1343.70 224.602 10 -15 5 7 1066.08 195.940 5 5 10 7 1258.67 179.550 7 -15 5 7 1287.03 225.536 16 5 10 10 27799.4 736.263 10 10 -15 10 27778.9 735.759 22 -15 5 10 27653.4 757.100 16 -14 4 -9 9729.55 405.630 12 4 10 -9 9358.43 417.721 39 4 10 -9 9154.11 386.420 36 4 10 -9 9126.03 424.856 35 -14 4 -9 9774.61 423.067 32 -14 4 -6 11285.5 480.601 12 -14 4 -6 10269.7 834.007 2 4 10 -6 10287.4 776.938 50 4 10 -6 10963.0 484.177 39 4 10 -6 11321.3 497.562 35 -14 4 -6 11779.4 496.501 32 4 10 -6 11885.0 494.293 31 10 -14 -3 22778.9 1001.93 59 4 10 -3 23306.8 1118.71 68 4 10 -3 22535.1 1045.54 50 4 10 -3 23537.3 1010.81 44 -14 4 -3 23425.0 1158.06 2 10 -14 0 1632.13 387.745 57 10 -14 0 1188.94 325.306 46 -14 4 0 988.042 283.277 2 10 -14 0 1135.60 295.044 58 4 10 0 1259.73 314.363 44 10 -14 3 15613.8 961.045 47 4 10 3 13954.0 839.550 44 -14 4 3 13369.8 873.531 2 10 -14 3 15384.6 972.462 45 10 -14 6 6213.64 377.135 23 -14 4 6 6457.56 389.484 5 10 -14 6 6059.65 701.774 45 4 10 6 5030.59 594.620 65 -14 4 6 6808.49 421.550 16 -14 4 6 6271.97 634.823 2 4 10 6 5939.17 360.483 7 4 10 6 7069.53 414.454 10 10 -14 9 1840.92 230.470 27 10 -14 9 1990.62 242.368 22 -14 4 9 1861.89 204.579 5 -14 4 9 2086.54 257.494 16 4 10 9 2276.01 259.860 10 4 10 9 1840.56 219.975 15 -13 3 -10 2166.20 176.194 12 -13 3 -10 1806.91 192.765 32 3 10 -10 1726.79 184.404 39 3 10 -10 2010.97 180.123 36 10 -13 -7 8937.59 694.363 60 3 10 -7 9784.27 756.446 50 3 10 -7 9183.13 427.321 31 -13 3 -7 9079.08 782.135 2 3 10 -7 11339.6 489.725 39 3 10 -7 9665.16 463.477 35 -13 3 -7 9634.61 453.041 32 3 10 -4 21028.7 1026.97 50 -13 3 -4 19409.6 1059.00 2 10 -13 -4 20133.7 969.945 61 3 10 -1 13201.0 746.412 44 10 -13 -1 12458.7 756.471 58 -13 3 -1 12358.6 760.711 2 10 -13 -1 11151.5 752.718 57 10 -13 2 671.961 255.295 47 -13 3 2 1054.58 284.328 2 10 -13 2 1143.87 339.992 46 10 -13 2 1031.79 303.678 45 3 10 2 1250.44 283.389 44 10 -13 2 1338.68 363.793 57 -13 3 5 27727.7 833.215 5 -13 3 5 26776.9 1270.79 2 3 10 5 28557.5 854.695 10 10 -13 5 26414.0 1340.00 45 -13 3 5 26137.7 830.037 9 3 10 5 28963.0 829.677 7 -13 3 5 26484.7 836.243 17 10 -13 5 27295.0 1307.05 47 3 10 5 24926.0 1265.13 65 -13 3 8 30000.8 896.511 5 10 -13 8 29843.8 915.907 22 3 10 8 30411.1 923.790 10 10 -13 8 26890.4 1399.66 45 -13 3 8 30769.0 958.080 16 3 10 8 29658.7 902.660 15 10 -13 8 28966.7 895.261 27 10 -13 11 119.032 77.0070 6 3 10 11 104.792 93.5904 10 10 -13 11-54.4646 115.151 15 -13 3 11-107.176 128.286 16 10 -13 11 15.0791 102.545 22 2 10 -11 226.756 89.1775 36 -12 2 -11 427.693 116.571 32 2 10 -8 28571.1 858.732 35 10 -12 -8 26085.8 1229.51 51 2 10 -8 27644.2 1281.24 50 2 10 -8 29146.8 847.566 39 2 10 -8 28792.8 805.630 36 -12 2 -8 25011.1 1184.99 34 -12 2 -8 28852.7 848.288 32 10 -12 -8 28322.1 1290.54 60 10 -12 -5 16496.4 913.688 61 2 10 -5 17543.8 950.837 50 -12 2 -5 17115.8 908.607 34 -12 2 -2 16414.1 865.102 2 10 -12 -2 16461.7 730.935 61 2 10 -2 16387.7 770.861 50 2 10 -2 16994.9 809.518 44 2 10 -2 16617.9 895.571 68 -12 2 -2 16467.8 787.620 18 10 -12 -2 16516.2 912.105 71 10 -12 1 39235.1 1429.72 57 10 -12 1 42057.8 1425.19 46 2 10 1 39797.5 1355.98 44 10 -12 1 40242.2 1335.13 58 -12 2 1 38023.3 1344.52 2 2 10 4 30180.6 1177.81 44 10 -12 4 28420.7 1294.30 45 10 -12 4 29135.9 1298.76 47 -12 2 4 29217.4 1243.61 2 2 10 4 27449.6 1217.41 65 10 -12 7 1341.35 216.748 27 2 10 7 1157.66 219.831 10 10 -12 7 1130.20 199.100 22 2 10 7 1380.46 214.293 15 10 -12 7 1365.51 430.276 45 -12 2 7 1045.06 198.201 5 -12 2 7 883.219 263.006 1 -12 2 7 924.444 204.045 16 -12 2 7 1347.69 204.798 20 2 10 7 1783.86 442.034 65 2 10 10 10834.2 457.444 10 10 -12 10 10818.3 471.812 22 -12 2 10 9700.15 420.976 5 -12 2 10 10831.7 501.967 16 2 10 10 10123.4 463.486 15 10 -12 10 10591.8 439.241 6 1 10 -9 42361.5 1067.88 39 1 10 -9 40899.2 1020.66 36 -11 1 -9 41287.2 1060.84 32 10 -11 -6 7706.68 652.423 61 10 -11 -6 6299.98 561.739 53 1 10 -6 7603.45 377.722 31 10 -11 -6 7336.25 607.589 51 1 10 -6 7770.83 395.453 35 -11 1 -6 7469.47 617.249 34 -11 1 -6 7891.25 617.191 33 -11 1 -6 7830.08 386.189 32 1 10 -6 7333.86 379.029 39 1 10 -6 7002.51 619.079 50 1 10 -3 113521. 2600.08 50 -11 1 -3 108494. 2706.30 2 1 10 -3 111772. 2713.57 68 -11 1 -3 112986. 2584.67 18 10 -11 -3 112258. 2850.03 71 10 -11 -3 109693. 2566.34 61 10 -11 0 122109. 2665.69 58 10 -11 0 120352. 2808.63 57 10 -11 0 123694. 2769.58 46 1 10 0 121799. 2726.04 44 -11 1 0 117534. 2682.52 18 10 -11 0 120732. 4132.05 72 -11 1 0 120054. 2723.42 2 10 -11 3 103806. 2683.08 47 10 -11 3 105850. 2640.90 45 1 10 3 103232. 2491.12 44 -11 1 3 100712. 2526.59 2 -11 1 3 106206. 2788.91 1 1 10 3 105071. 2574.04 65 -11 1 6 3206.90 273.095 5 -11 1 6 2400.50 376.413 2 -11 1 6 2801.45 251.884 20 10 -11 6 2885.85 489.673 45 -11 1 6 2956.75 271.384 9 1 10 6 2508.52 462.383 65 -11 1 6 3185.33 294.682 16 1 10 6 2885.42 263.907 15 1 10 6 2933.39 266.619 10 1 10 6 3051.90 240.738 7 10 -11 6 2793.33 257.806 22 -11 1 6 2652.51 502.542 1 -11 1 9 21174.3 725.843 5 10 -11 9 22808.9 763.659 22 1 10 9 21321.4 736.075 10 10 -11 9 20493.4 1189.95 45 -11 1 9 21914.1 790.517 16 1 10 9 21365.5 758.832 15 10 -11 9 21573.2 740.833 27 -10 0 -10 3351.28 239.380 19 0 10 -10 3727.90 278.749 39 0 10 -10 3630.54 234.367 37 0 10 -10 3813.06 259.897 36 -10 0 -10 3914.71 278.494 32 0 10 -7 31005.7 870.028 39 0 10 -7 30446.6 834.739 31 10 -10 -7 29648.5 1292.49 53 0 10 -7 29507.1 1311.60 50 -10 0 -7 31005.8 854.794 19 0 10 -7 30026.2 829.064 36 0 10 -7 30580.2 887.869 35 -10 0 -7 28563.3 1267.84 34 -10 0 -7 32222.7 1306.14 33 -10 0 -7 30192.1 865.277 32 10 -10 -7 29761.5 1312.29 51 0 10 -4 15403.7 811.903 68 10 -10 -4 14839.0 742.536 53 0 10 -4 15320.2 796.559 50 10 -10 -4 14242.9 717.927 54 -10 0 -4 16036.3 817.289 34 10 -10 -4 14964.1 692.919 55 10 -10 -4 14570.8 883.176 71 10 -10 -1 219838. 4312.11 57 0 10 -1 224147. 4231.30 44 10 -10 -1 219738. 4393.56 71 10 -10 -1 223166. 6335.50 70 0 10 -1 216848. 4385.25 68 0 10 -1 211678. 4018.89 50 -10 0 -1 219134. 4220.80 18 -10 0 -1 220083. 4245.50 2 10 -10 2 46971.9 1555.49 47 0 10 2 50602.6 1477.42 44 -10 0 2 49575.3 1444.81 59 10 -10 2 48751.3 1503.90 45 10 -10 2 49072.2 1500.99 46 -10 0 2 49416.3 1455.38 2 10 -10 2 45878.0 2363.48 70 0 10 2 49634.6 1461.16 65 -10 0 5 6801.54 562.117 2 10 -10 5 7524.59 657.787 45 0 10 5 7253.28 644.370 65 -10 0 5 6792.14 712.653 1 10 -10 8 45193.0 1182.01 22 -10 0 8 44691.6 2066.87 1 10 -10 8 43920.3 1821.61 45 0 10 8 44395.5 1169.20 10 -10 0 8 42239.0 1157.51 20 0 10 8 42267.3 1809.09 65 -10 0 8 45935.7 1242.01 16 0 10 8 43472.8 1197.35 15 -10 0 8 45611.4 1182.38 5 10 -10 8 40526.3 1084.36 28 10 -10 8 43592.1 1166.65 27 10 -10 11 1228.61 147.903 6 0 10 11 1353.43 193.949 15 0 10 11 1173.98 143.151 10 10 -10 11 1376.57 205.749 15 -10 0 11 963.230 183.563 16 -9 -1 -11 7277.44 325.652 19 -1 10 -11 7153.35 325.234 36 -9 -1 -11 7264.75 337.746 32 -1 10 -11 6807.64 324.473 14 -1 10 -8 46190.6 1696.74 50 -1 10 -8 49178.6 1195.04 39 -1 10 -8 47840.9 1156.19 36 -1 10 -8 50402.4 1224.95 35 -9 -1 -8 46076.8 1698.67 34 -9 -1 -8 48876.6 1682.53 33 -9 -1 -8 47223.1 1179.71 32 10 -9 -8 46580.1 1740.23 51 10 -9 -5 24956.8 972.788 55 10 -9 -5 25818.4 1038.55 54 10 -9 -5 24548.9 1043.55 53 -1 10 -5 26261.1 1056.99 68 -9 -1 -5 24214.5 1052.55 34 -9 -1 -5 25539.3 1020.61 33 -1 10 -5 25589.5 1096.03 50 10 -9 -5 22818.5 975.201 52 -9 -1 -2 7301.78 496.270 2 -1 10 -2 6825.43 448.661 50 -9 -1 -2 7164.84 497.389 18 10 -9 -2 6977.10 527.869 71 10 -9 -2 8868.15 1099.45 70 -1 10 -2 7054.63 529.100 68 -1 10 1 113683. 2441.70 65 10 -9 1 110080. 2590.36 47 -9 -1 1 107652. 2424.42 59 10 -9 1 109152. 2554.03 57 10 -9 1 113244. 2477.30 46 -1 10 1 113904. 2502.75 44 -9 -1 1 114180. 2515.10 18 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23917.8 1089.24 53 -2 10 -6 22791.1 1081.25 50 10 -8 -6 23968.0 1071.91 54 10 -8 -6 24884.0 1079.40 52 -8 -2 -6 26630.7 1142.16 34 -8 -2 -6 24745.6 1035.62 33 10 -8 -3 61951.7 3004.93 70 -8 -2 -3 61375.9 1642.47 34 -2 10 -3 63478.3 1759.56 68 10 -8 -3 60338.6 1788.84 71 -2 10 -3 63113.7 1651.21 50 10 -8 0 25940.6 935.059 57 -2 10 0 25139.0 850.177 65 -8 -2 0 25720.5 921.249 18 10 -8 0 25540.9 849.117 46 -2 10 0 23739.6 965.209 68 10 -8 0 21742.4 1557.39 72 10 -8 0 25165.6 1697.53 70 -8 -2 0 23567.4 829.509 2 -8 -2 0 24058.8 860.573 59 10 -8 3 13426.1 772.011 47 10 -8 3 12000.7 678.046 45 -8 -2 3 12673.0 695.787 59 -2 10 3 12436.7 704.827 65 -8 -2 6 2893.77 510.914 1 10 -8 6 2980.98 464.960 45 -2 10 6 2267.29 440.388 65 10 -8 9 194.831 141.695 6 10 -8 9 432.806 194.128 22 -8 -2 9 297.801 174.810 20 -2 10 9 500.080 168.335 10 -8 -2 9 368.596 169.874 5 -8 -2 9 355.511 194.947 16 -2 10 9 631.207 214.345 15 -2 10 9-43.5474 151.068 66 10 -8 9 409.677 137.751 28 -8 -2 12 3620.64 238.211 16 -2 10 12 3969.42 242.523 15 10 -8 12 4325.78 250.643 15 -7 -3 -10 613.678 132.670 26 -7 -3 -10 593.072 150.792 38 -3 10 -10 395.761 127.186 37 -3 10 -10 577.883 147.520 36 -7 -3 -10 492.292 144.540 32 -7 -3 -7 5735.38 324.610 26 10 -7 -7 5092.16 540.959 53 10 -7 -7 5044.23 527.827 52 -3 10 -7 5178.64 540.629 50 -3 10 -7 5579.05 324.864 39 -3 10 -7 5591.19 316.714 36 -7 -3 -7 5215.75 311.327 38 -7 -3 -7 5230.45 533.748 34 -7 -3 -7 5403.77 491.101 33 -7 -3 -7 5539.14 323.346 32 -3 10 -4 61292.9 1694.60 50 10 -7 -4 58551.8 1623.52 55 -3 10 -4 61537.6 1731.67 68 -7 -3 -4 63564.3 1702.37 34 -7 -3 -4 60083.8 1558.27 33 10 -7 -4 61584.3 1587.22 56 10 -7 -1 113094. 2366.78 57 -3 10 -1 109990. 2254.14 50 -7 -3 -1 106069. 2289.03 2 -3 10 -1 112976. 2521.39 68 10 -7 -1 110181. 2466.60 71 10 -7 -1 114377. 3924.37 70 -3 10 -1 113614. 2297.88 65 -7 -3 -1 107757. 2312.22 59 10 -7 2 90207.9 2190.65 47 -7 -3 2 87154.9 2095.25 59 10 -7 2 87383.2 3050.15 70 -3 10 2 85456.3 2091.80 68 -3 10 2 90172.5 2136.51 65 10 -7 5 14956.5 747.439 48 -7 -3 5 14442.7 1004.79 1 10 -7 5 14734.5 847.589 45 -3 10 5 14011.3 858.752 65 10 -7 8 6687.06 402.247 22 -7 -3 8 6126.83 400.103 20 -3 10 8 5828.17 357.555 10 -7 -3 8 5556.59 372.504 9 10 -7 8 5885.45 623.030 43 -3 10 8 5878.93 645.863 65 -7 -3 8 6348.62 425.187 16 -3 10 8 5851.21 400.795 15 -7 -3 8 5797.73 743.720 1 -7 -3 8 6514.18 401.791 5 -3 10 8 5545.90 375.192 66 10 -7 8 6100.42 373.040 28 10 -7 8 6338.64 397.410 27 -3 10 11 13212.7 504.532 66 -7 -3 11 13383.4 513.277 8 -7 -3 11 13991.4 552.432 16 -3 10 11 14299.0 550.168 15 10 -7 11 14154.9 553.452 15 10 -7 11 14370.0 490.923 6 -6 -4 -11 3690.63 227.030 26 -6 -4 -11 3022.27 240.490 19 -4 10 -11 3608.56 247.063 36 -6 -4 -11 3742.89 246.739 32 -4 10 -11 3386.19 232.823 14 -6 -4 -8 93493.9 1894.43 26 10 -6 -8 88572.9 2571.57 52 -4 10 -8 90026.5 2531.31 50 -4 10 -8 94634.8 1917.03 39 -6 -4 -8 90995.5 1879.43 38 -4 10 -8 93320.3 1868.88 37 -6 -4 -8 89470.9 2562.60 34 -4 10 -8 94814.1 1896.11 36 -6 -4 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2448.25 5 10 -6 7 121890. 2402.69 28 10 -6 7 122055. 2415.82 27 10 -6 10 2195.32 236.044 6 10 -6 10 2658.69 291.339 15 -6 -4 10 2150.67 249.263 20 -6 -4 10 2243.07 247.923 8 -6 -4 10 2148.98 273.414 16 -4 10 10 2587.62 273.203 66 -4 10 10 2422.21 270.950 15 10 -6 10 2231.05 219.230 28 -5 -5 -12 15920.9 430.681 26 -5 -5 -12 16035.5 482.512 19 10 -5 -12 15968.0 443.639 37 -5 10 -12 17215.5 478.718 36 -5 -5 -12 15724.3 444.476 32 -5 10 -12 15910.8 430.842 14 -5 -5 -9 54249.9 1279.14 26 10 -5 -9 53281.8 1898.44 51 -5 -5 -9 53577.6 1266.05 38 -5 10 -9 55463.9 1266.63 37 -5 10 -9 57139.5 1296.06 36 -5 -5 -9 53664.7 1864.98 34 -5 -5 -9 53364.1 1262.60 32 -5 10 -6 18715.6 930.094 50 10 -5 -6 17664.4 921.054 54 10 -5 -6 19045.0 955.647 53 10 -5 -6 18725.6 951.627 52 -5 -5 -6 18833.4 930.038 34 -5 10 -6 18555.4 888.716 68 10 -5 -6 16548.9 870.473 55 -5 -5 -3 69703.5 1721.25 59 -5 10 -3 69785.2 1743.46 50 10 -5 -3 69357.7 1667.50 49 -5 -5 -3 69188.2 1708.22 34 -5 10 -3 71835.5 1855.56 68 10 -5 -3 69728.3 1728.38 56 10 -5 0 99169.5 2220.65 56 10 -5 0 97585.9 3443.23 70 -5 -5 0 97267.9 2139.92 18 -5 10 0 99754.5 2246.46 68 10 -5 0 96769.6 2133.02 47 -5 -5 0 100285. 2174.65 59 -5 10 0 96574.8 2170.03 65 10 -5 3 26743.4 949.545 56 10 -5 3 26854.9 986.480 48 -5 10 3 25862.0 1033.19 65 -5 -5 3 24950.9 983.135 59 -5 10 6 47316.0 1716.14 65 10 -5 6 48392.5 1696.37 45 -5 -5 6 45889.8 1961.83 1 -5 -5 9 82050.3 1840.09 20 -5 -5 9 86065.7 1899.19 16 -5 10 9 82441.9 1849.37 15 10 -5 9 80084.5 1853.36 15 -5 10 9 78114.3 1834.16 66 10 -5 9 85193.7 1826.90 6 10 -5 9 84353.3 1789.10 28 -5 10 12 13976.2 463.404 66 -5 -5 12 13988.3 464.452 8 -5 -5 12 14783.0 476.172 16 10 -5 12 15075.1 480.526 15 -4 -6 -10 32200.5 873.441 26 -6 10 -10 32332.3 862.100 14 -4 -6 -10 32175.1 863.536 38 -6 10 -10 32905.5 880.469 36 -4 -6 -10 31299.1 843.500 32 10 -4 -7 13057.1 824.466 54 10 -4 -7 15024.7 899.439 52 -6 10 -7 13711.7 501.251 37 -6 10 -7 13863.9 516.373 36 -4 -6 -7 13121.1 816.769 34 10 -4 -7 13629.6 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52 10 -1 -7 7269.37 638.233 50 -9 10 -7 9087.29 415.532 36 -9 10 -7 8504.05 615.677 33 -9 10 -7 8518.76 409.497 14 -1 -9 -7 9643.76 711.656 59 10 -1 -4 1046.57 225.172 54 -9 10 -4 1252.71 280.642 68 10 -1 -4 1518.11 293.816 50 -1 -9 -4 1284.63 265.938 59 -1 -9 -4 1415.98 230.630 34 10 -1 -4 632.679 214.592 55 -1 -9 -1 24914.0 912.929 58 -1 -9 -1 24725.8 936.327 59 10 -1 -1 25495.1 954.269 49 -9 10 -1 25409.7 886.737 2 -9 10 -1 25965.6 973.175 68 -1 -9 2 25694.6 952.245 46 10 -1 2 26351.2 978.787 49 -9 10 2 26032.2 1004.87 2 -9 10 2 27077.3 1042.27 65 -1 -9 2 27478.6 1005.58 59 10 -1 2 25650.3 964.575 43 -9 10 5 67403.1 2079.65 2 -1 -9 5 66983.0 1910.37 59 10 -1 5 67536.0 2072.44 43 -9 10 5 65246.1 1976.31 65 -1 -9 8 4203.02 636.997 1 -1 -9 8 5158.72 368.438 23 -1 -9 8 6185.25 383.172 20 10 -1 8 3026.09 486.696 43 -9 10 8 4627.12 372.637 16 10 -1 8 4250.51 331.962 15 10 -1 8 4949.66 348.159 6 -9 10 8 4502.97 366.290 66 -9 10 8 4602.21 373.816 3 10 -1 11 19045.9 604.644 10 -1 -9 11 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11085.9 673.666 59 0 -10 4 10259.3 678.228 45 0 -10 7 37159.0 1017.10 20 10 0 7 36746.4 957.533 29 10 0 7 35921.2 1594.46 43 10 0 7 37062.7 1037.13 6 -10 10 7 34482.2 1068.53 16 0 -10 7 37188.7 1039.91 23 -10 10 7 35348.5 1052.48 66 10 0 7 35728.3 1008.94 28 0 -10 7 35849.7 1736.72 1 -10 10 7 36566.2 1115.64 3 10 0 10 2271.96 228.223 15 0 -10 10 2313.17 220.363 20 10 0 10 2037.34 233.219 10 -10 10 10 1970.75 267.559 66 -10 10 10 1998.78 237.463 16 0 -10 10 2195.69 259.102 16 1 -11 -9 17024.2 603.461 19 -11 10 -9 18530.9 598.448 14 10 1 -9 17431.7 577.454 39 -11 10 -9 18563.7 637.881 36 -11 10 -6 64329.3 1409.11 14 1 -11 -6 63286.8 2028.69 59 10 1 -6 59507.5 1861.44 53 10 1 -6 63098.3 1976.89 52 10 1 -6 59947.2 1991.23 50 -11 10 -6 63272.7 1529.60 67 10 1 -6 61155.0 1873.75 54 -11 10 -6 68780.0 1439.42 36 -11 10 -6 65054.2 1893.82 33 1 -11 -3 22574.0 996.151 59 10 1 -3 22658.1 934.295 55 10 1 -3 25001.5 1053.10 50 -11 10 -3 24250.0 1059.68 68 -11 10 -3 24732.9 988.752 2 1 -11 0 144020. 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7880.01 770.787 45 8 11 3 8041.33 397.612 42 -19 8 3 9470.18 448.988 4 8 11 3 8693.96 444.061 7 11 -19 6 3976.88 292.652 23 -19 8 6 4328.13 295.702 5 11 -19 6 4705.25 334.446 22 8 11 6 4139.49 280.836 10 8 11 6 4487.50 304.211 7 -18 7 -7 12203.8 476.046 12 7 11 -7 12231.4 461.779 31 7 11 -7 13244.7 493.513 39 -18 7 -7 13970.2 501.852 13 7 11 -7 12605.1 470.840 35 -18 7 -7 12489.1 465.964 32 -18 7 -4 10103.2 471.441 13 -18 7 -4 9413.37 451.961 12 7 11 -4 8180.39 670.103 50 7 11 -4 10159.4 472.643 42 -18 7 -4 9161.29 441.337 5 7 11 -4 8932.05 451.619 31 7 11 -1 34187.4 958.742 40 11 -18 -1 33921.7 1533.01 58 11 -18 -1 33033.3 1553.32 46 -18 7 -1 32839.4 945.590 5 7 11 -1 32520.4 1408.04 44 7 11 -1 33232.0 952.160 42 -18 7 -1 36015.5 1587.59 2 7 11 -1 33343.1 931.566 31 -18 7 -1 33819.5 960.452 13 7 11 2 15934.7 612.024 7 -18 7 2 15531.8 613.125 5 11 -18 2 16567.1 1075.45 47 11 -18 2 16805.5 1088.05 45 7 11 2 16653.8 1011.32 44 11 -18 2 16991.2 1106.82 46 7 11 2 17257.1 614.871 42 -18 7 2 16324.9 1059.86 2 -18 7 2 16080.8 610.766 17 -18 7 2 15451.8 583.683 4 -18 7 2 15989.2 624.426 13 11 -18 5 11792.0 527.283 23 -18 7 5 13037.3 543.118 5 7 11 5 10811.6 507.907 7 11 -18 5 10924.4 892.976 45 7 11 5 11795.1 504.890 10 11 -18 8 2012.33 208.386 27 -18 7 8 2112.03 188.424 5 11 -18 8 1976.35 186.751 23 11 -18 8 1983.12 206.008 22 7 11 8 2154.09 209.287 10 -18 7 8 1760.05 196.066 16 7 11 8 2024.99 174.903 7 -17 6 -8 13393.3 476.103 12 6 11 -8 13794.9 485.815 39 6 11 -8 12772.5 473.627 35 6 11 -8 12641.1 434.504 31 -17 6 -8 13215.2 471.734 32 -17 6 -5 27945.7 822.445 12 6 11 -5 25337.8 1215.34 50 6 11 -5 27726.2 891.126 40 6 11 -5 26385.2 816.016 31 -17 6 -5 27190.3 806.171 32 -17 6 -5 26581.4 787.899 5 -17 6 -2 7745.89 415.401 13 11 -17 -2 7028.34 697.760 58 6 11 -2 8689.45 422.003 31 -17 6 -2 7387.74 393.505 5 6 11 -2 8167.47 419.075 42 6 11 -2 8559.34 442.356 40 6 11 -2 6666.94 604.336 44 -17 6 -2 7474.90 702.309 2 6 11 -2 7068.56 670.032 68 -17 6 -2 7782.21 399.394 12 -17 6 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18363.7 648.066 42 5 11 -3 19242.2 691.364 40 -16 5 -3 19067.3 662.456 13 -16 5 -3 18483.4 1090.22 2 -16 5 -3 17971.9 619.195 32 5 11 -3 16561.7 991.055 68 5 11 -3 17622.6 631.383 31 11 -16 0 40656.2 1582.39 58 11 -16 0 39177.8 1638.25 57 11 -16 0 37506.6 1590.58 46 5 11 0 37588.7 1501.84 44 5 11 0 38748.6 1017.11 42 -16 5 0 39146.1 1586.83 2 -16 5 0 38566.7 1022.08 5 -16 5 0 42213.3 1059.54 13 11 -16 3 13480.7 957.965 47 11 -16 3 12984.7 957.868 45 5 11 3 13097.5 865.269 44 -16 5 3 12899.3 907.711 2 -16 5 3 13486.9 571.633 17 -16 5 3 14019.0 549.181 4 5 11 3 14393.0 570.710 7 -16 5 3 14762.3 578.580 5 -16 5 3 13948.2 569.003 13 11 -16 6 15220.5 590.825 23 -16 5 6 14850.1 605.985 5 5 11 6 15916.5 626.356 10 11 -16 6 15746.3 1045.82 45 5 11 6 15155.8 594.299 7 -16 5 9 6338.73 311.527 5 11 -16 9 6836.22 353.771 22 -16 5 9 6139.09 316.730 3 5 11 9 6949.56 360.399 10 -16 5 9 6261.63 345.804 16 5 11 9 5815.85 300.937 67 11 -16 9 6370.03 333.529 27 -15 4 -10 4509.08 222.518 12 4 11 -10 4985.14 250.665 39 4 11 -10 4832.63 216.835 36 -15 4 -10 4843.30 248.904 32 -15 4 -7 18780.0 634.142 12 4 11 -7 19230.4 659.200 39 4 11 -7 18915.3 633.896 31 4 11 -7 20101.0 673.317 35 -15 4 -7 19698.2 663.532 32 -15 4 -4 36871.0 965.651 12 4 11 -4 33788.3 1398.59 50 4 11 -4 37674.5 996.933 31 -15 4 -4 36594.5 969.706 32 -15 4 -4 37885.7 1590.24 2 11 -15 -1 5839.94 586.826 58 11 -15 -1 5391.23 589.268 57 4 11 -1 6485.18 576.768 44 -15 4 -1 6070.79 594.250 2 11 -15 2 6794.49 679.652 46 4 11 2 6957.84 619.076 44 11 -15 2 6370.51 632.444 45 -15 4 2 5890.93 579.146 2 11 -15 2 6508.78 661.771 47 11 -15 5 4937.88 606.923 45 -15 4 5 3921.74 311.208 5 -15 4 5 3390.29 492.943 2 4 11 5 4091.27 313.667 10 11 -15 5 4165.03 536.680 47 -15 4 5 4578.12 324.965 9 -15 4 5 4438.88 340.457 17 4 11 5 4318.03 312.130 7 -15 4 8 43479.3 1110.50 5 11 -15 8 45698.4 1159.07 22 4 11 8 44096.7 1152.26 10 11 -15 8 40989.0 1700.12 45 -15 4 8 44881.0 1170.03 16 11 -15 8 45646.4 1151.45 27 -14 3 -8 10993.8 449.854 12 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11433.7 684.453 55 11 -8 -5 13326.1 762.200 54 -3 11 -5 13229.1 756.213 68 -3 11 -5 14403.4 803.735 50 -8 -3 -5 13596.6 780.953 34 -8 -3 -5 13487.4 698.248 33 -8 -3 -2 30474.4 993.520 59 11 -8 -2 29896.1 1028.97 57 -3 11 -2 28904.9 994.035 50 11 -8 -2 31307.8 2110.97 70 -3 11 -2 28348.9 1117.99 68 -8 -3 -2 28771.4 1014.08 34 11 -8 -2 29081.3 1133.36 71 -8 -3 1 80360.5 1981.13 59 11 -8 1 80598.8 2075.44 47 -3 11 1 79062.3 2066.48 68 -8 -3 1 83198.2 2013.86 18 11 -8 1 81116.2 3226.98 70 -3 11 1 80674.2 1980.71 65 11 -8 4 37445.3 1260.93 56 11 -8 4 37933.9 1366.43 45 -8 -3 4 36749.0 1359.04 59 -3 11 4 38616.2 1441.58 65 -8 -3 7 41733.8 1111.23 5 11 -8 7 40269.8 1077.21 22 -3 11 7 39342.1 1069.63 10 11 -8 7 38703.5 1647.33 45 -8 -3 7 37793.8 1089.31 9 -8 -3 7 42114.1 1148.70 16 -3 11 7 39724.5 1116.56 15 -8 -3 7 40996.3 1951.00 1 -3 11 7 41694.6 1732.30 65 -8 -3 7 39830.3 1092.60 20 11 -8 7 38530.6 1063.70 27 -8 -3 10 2610.14 289.773 16 -3 11 10 2912.64 252.934 66 -3 11 10 2698.16 289.820 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14576.7 539.395 39 -15 11 -8 15255.7 559.372 12 4 -15 -5 2691.08 425.341 59 -15 11 -5 2849.12 251.819 12 11 4 -5 2688.70 451.832 50 -15 11 -5 2843.82 250.808 14 11 4 -5 3032.24 251.039 31 4 -15 -2 12650.9 799.490 59 4 -15 -2 12060.2 852.896 58 11 4 -2 10907.0 748.268 50 11 4 -2 11743.9 731.755 44 -15 11 -2 10712.2 768.531 2 4 -15 1 48563.5 1580.83 59 4 -15 1 51035.3 1791.83 46 11 4 1 45602.1 1656.87 44 -15 11 1 47348.7 1739.25 2 4 -15 4 9005.81 435.640 24 -15 11 4 8513.60 771.001 2 4 -15 4 8966.11 777.925 45 11 4 4 9120.29 717.852 44 -15 11 4 8253.13 437.832 66 11 4 4 9376.58 454.651 41 -15 11 4 7946.63 465.138 16 -15 11 4 9261.68 439.670 4 11 4 4 9406.99 453.106 29 -15 11 7 17590.0 745.783 3 4 -15 7 18284.6 694.073 23 4 -15 7 17703.5 649.538 22 4 -15 7 16195.9 1018.59 45 11 4 7 18267.3 677.062 10 11 4 7 18186.2 643.958 41 -15 11 7 17252.3 714.064 16 -15 11 7 17529.5 660.134 66 4 -15 10 1652.75 152.104 22 11 4 10 1792.58 187.746 10 4 -15 10 1490.42 169.977 16 -15 11 10 1742.02 171.261 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13436.2 542.052 4 5 -16 6 5816.09 398.855 23 11 5 6 5900.38 367.788 10 5 -16 6 5691.00 630.869 45 11 5 6 5695.03 362.193 41 -16 11 6 5412.73 357.327 4 -16 11 6 5115.51 388.964 16 -16 11 6 5348.33 350.709 66 5 -16 9 8428.16 398.979 23 5 -16 9 8855.43 377.050 22 11 5 9 9306.75 409.886 10 -16 11 9 9039.80 374.034 66 -16 11 9 9268.07 429.692 3 -17 11 -7 5586.14 334.614 12 11 6 -7 5622.30 299.356 31 -17 11 -7 5419.45 303.699 14 11 6 -7 5375.57 339.227 40 11 6 -7 5682.13 351.788 35 6 -17 -4 45638.2 1702.74 59 -17 11 -4 43811.1 1107.04 12 6 -17 -4 43068.0 1780.50 58 -17 11 -4 43019.7 1092.50 14 11 6 -4 38460.4 1591.79 50 11 6 -4 42981.8 1165.94 40 11 6 -4 43846.4 1091.76 42 -17 11 -4 42409.0 1708.44 2 11 6 -4 42745.2 1103.68 31 6 -17 -1 40827.2 1503.76 59 6 -17 -1 39488.4 1670.75 46 6 -17 -1 41626.2 1701.19 58 11 6 -1 39135.2 1523.56 44 -17 11 -1 40590.0 1061.65 5 11 6 -1 39980.6 1056.26 42 -17 11 -1 36602.7 1585.92 2 11 6 -1 40300.8 1060.06 30 -17 11 -1 38898.8 1009.70 4 -17 11 -1 39929.2 1030.38 12 6 -17 2 84177.5 2645.93 46 -17 11 2 86364.0 1838.57 5 11 6 2 87167.2 2566.80 44 -17 11 2 86088.7 2670.71 2 11 6 2 89988.6 1874.50 42 -17 11 2 87400.8 1847.33 4 11 6 2 88934.3 1859.92 30 6 -17 5 21373.6 778.527 23 -17 11 5 23657.9 724.211 5 6 -17 5 22553.2 1268.02 45 11 6 5 21607.1 706.226 42 -17 11 5 22810.1 752.101 4 -17 11 8 37757.3 1040.09 3 11 6 8 36488.4 909.353 7 6 -17 8 37060.6 948.346 22 6 -17 8 37728.6 984.696 23 11 6 8 39193.1 975.890 10 -18 11 -8 23268.1 649.299 12 11 7 -8 22617.3 638.155 39 11 7 -8 22049.8 639.212 35 -18 11 -5 42974.1 1104.75 12 11 7 -5 43836.5 1065.28 42 11 7 -5 43552.6 1155.72 40 11 7 -5 43419.4 1097.95 31 -18 11 -5 43352.1 1081.84 14 -18 11 -2 3041.26 266.824 12 -18 11 -2 3068.49 454.313 2 7 -18 -2 3280.25 530.544 58 11 7 -2 3051.40 401.513 44 -18 11 -2 3207.42 282.073 5 11 7 -2 3100.80 271.838 42 11 7 -2 3369.87 311.522 40 11 7 -2 3541.21 285.520 30 11 7 -2 3556.82 291.236 31 -18 11 1 5587.20 626.117 2 7 -18 1 6187.58 665.808 46 -18 11 1 6396.88 375.726 5 11 7 1 5952.38 613.119 44 11 7 1 6179.41 375.906 42 -18 11 1 6337.45 367.881 4 11 7 1 5961.95 375.620 30 -18 11 4 47585.3 1169.96 5 7 -18 4 46940.6 1892.64 45 11 7 4 45374.7 1153.88 42 11 7 4 46512.5 1133.53 30 -18 11 4 47366.6 1191.96 4 7 -18 7 1623.85 187.209 27 -18 11 7 1470.26 242.686 3 7 -18 7 1547.61 221.164 23 7 -18 7 1517.72 207.968 22 11 7 7 1817.38 203.743 10 11 7 7 1508.20 194.233 7 11 8 -6 9887.34 422.733 35 -19 11 -6 11178.0 462.965 12 11 8 -6 10887.0 439.061 31 -19 11 -3 8956.62 439.269 12 -19 11 -3 9545.40 466.088 5 11 8 -3 8474.17 430.528 42 11 8 -3 8006.46 452.871 40 11 8 -3 9128.72 447.733 31 11 8 0 22698.1 727.006 31 8 -19 0 22175.6 1267.72 46 -19 11 0 23059.0 760.698 5 11 8 0 22096.3 1162.02 44 11 8 0 22426.5 754.219 42 -19 11 0 22835.7 719.937 4 11 8 0 22343.5 750.303 30 8 -19 3 145.630 300.995 45 11 8 3 460.209 147.285 42 -19 11 3 352.306 149.336 5 -19 11 3 139.928 149.723 4 11 8 3 156.930 136.445 7 11 8 3 147.136 135.381 30 8 -19 6 6950.46 366.328 27 8 -19 6 7373.93 408.675 23 -19 11 6 6922.89 345.548 5 11 8 6 7221.38 353.908 10 11 8 6 7314.21 386.811 7 -20 11 -7 3836.13 239.586 12 11 9 -7 4039.43 218.639 31 -20 11 -7 3748.33 221.586 5 11 9 -7 4009.17 244.447 39 11 9 -7 3551.07 220.703 35 -20 11 -4 3275.86 273.083 12 11 9 -4 3046.03 254.370 42 11 9 -4 2622.26 282.396 40 -20 11 -4 2757.05 255.220 5 11 9 -4 2465.30 250.387 31 -20 11 -1 3709.85 308.191 5 11 9 -1 3640.54 290.740 31 11 9 -1 3959.62 308.353 42 11 9 -1 3723.05 297.657 40 -20 11 -1 3909.28 282.368 13 9 -20 2 2562.62 502.231 45 11 9 2 2368.16 243.962 42 11 9 2 2630.69 246.756 7 -20 11 2 2798.53 271.701 5 -20 11 2 2698.97 252.370 4 9 -20 5 15022.3 587.895 23 -20 11 5 15272.8 542.019 5 11 9 5 14904.6 568.014 7 -21 11 -5 101332. 1951.30 12 -21 11 -5 100929. 1944.22 5 11 10 -5 99820.4 2001.73 40 11 10 -5 101065. 1943.37 31 -21 11 -2 932.109 156.241 13 11 10 -2 993.347 188.222 31 11 10 -2 1200.71 197.631 42 11 10 -2 1343.35 205.027 40 -21 11 -2 1416.42 208.304 5 -21 11 1 24141.6 770.712 5 10 -21 1 23314.0 1283.70 45 11 10 1 25121.7 777.628 42 -21 11 1 25149.8 732.335 4 11 10 1 24229.0 723.945 7 -21 11 4 33302.9 887.972 5 11 10 4 33086.3 849.180 42 11 10 4 33311.8 904.632 7 10 -21 4 35365.0 953.844 23 10 -21 7 5675.84 274.251 22 -21 11 7 5636.60 306.942 3 11 10 7 5522.27 256.732 7 10 -21 7 4988.66 236.638 27 -22 11 -6 6429.35 261.009 5 11 11 -6 7103.88 281.735 39 11 11 -6 6739.23 276.387 31 11 11 -3 22017.3 666.686 31 -22 11 -3 22420.7 674.158 5 11 11 -3 22317.8 671.198 42 11 11 -3 21122.9 671.991 40 -22 11 0 4923.17 326.354 5 11 11 0 5785.94 341.864 42 11 11 0 5400.99 308.387 31 11 -22 3 1252.16 214.172 23 11 11 3 934.632 146.474 42 -22 11 3 827.911 173.076 5 11 11 3 877.545 158.813 7 11 -22 6 3052.44 197.681 27 11 -22 6 3154.77 214.840 22 11 -22 6 2531.88 189.272 23 -22 11 6 2806.25 179.505 5 11 11 6 3412.05 209.526 7 -22 11 6 3208.44 237.956 3 11 12 -4 2166.76 155.249 11 -23 11 -4 2349.35 179.697 5 11 12 -4 2045.57 186.119 31 11 12 -4 2331.84 165.202 39 -23 11 -1 25131.9 714.127 5 11 12 -1 25548.9 717.027 42 11 12 -1 23590.1 669.201 31 11 12 2 1095.39 150.497 7 11 12 2 928.551 146.134 42 -23 11 2 782.778 157.483 5 12 -23 5 5972.63 272.518 27 -23 11 5 5817.14 301.302 3 12 -23 5 6539.42 280.033 23 -23 11 5 6101.75 263.230 5 12 -23 5 6087.00 284.480 22 11 12 5 6122.91 274.765 7 -22 10 -5 49840.8 1039.16 5 10 12 -5 47859.5 1019.73 39 10 12 -5 47162.3 1047.39 31 -22 10 -5 48378.3 1014.21 13 -22 10 -2 4807.28 307.584 5 10 12 -2 4508.48 296.585 31 -22 10 -2 4931.62 295.925 13 -22 10 1 8629.11 419.404 5 10 12 1 7298.76 373.055 42 10 12 1 8041.22 362.521 7 12 -22 4 27470.3 756.570 23 -22 10 4 27331.7 745.325 5 10 12 4 25816.7 731.285 7 -21 9 -6 3879.50 240.307 12 9 12 -6 3941.21 229.153 39 9 12 -6 3615.32 230.797 31 -21 9 -6 4096.52 229.239 13 -21 9 -3 5495.21 327.958 5 9 12 -3 5471.27 331.495 31 -21 9 -3 5290.25 319.766 13 -21 9 0 64291.9 1447.54 5 12 -21 0 60822.0 2122.39 45 9 12 0 64264.5 1437.28 42 9 12 0 61239.3 1364.29 31 -21 9 0 61414.8 1418.15 13 -21 9 3 13598.3 539.069 5 9 12 3 13344.2 490.406 42 9 12 3 13021.2 523.156 7 12 -21 6 562.776 144.619 27 12 -21 6 350.139 119.963 23 9 12 6 467.325 126.581 7 12 -21 6 338.644 137.211 22 -21 9 6 769.431 142.381 5 -20 8 -7 1868.57 161.561 13 8 12 -7 2094.49 171.754 31 8 12 -7 1872.06 166.179 39 -20 8 -7 1787.99 171.221 12 -20 8 -4 4297.87 296.566 13 -20 8 -4 4190.99 302.539 12 -20 8 -4 4641.99 295.233 5 8 12 -4 4378.31 312.665 31 8 12 -1 647.066 176.372 42 -20 8 -1 1070.06 185.951 5 -20 8 -1 973.731 188.975 13 8 12 -1 1085.08 178.803 31 -20 8 2 14331.2 574.760 5 12 -20 2 13277.3 954.897 45 8 12 2 12847.8 520.311 42 8 12 2 13356.1 542.005 7 -20 8 5 6944.03 376.080 5 12 -20 5 6159.24 354.032 23 8 12 5 6056.28 360.233 7 -19 7 -8 5944.68 267.986 13 -19 7 -8 5192.44 251.837 12 7 12 -8 5892.48 268.022 39 7 12 -8 5250.95 230.583 31 -19 7 -5 18038.7 627.542 13 -19 7 -5 17960.9 616.448 12 -19 7 -5 18000.3 594.943 5 7 12 -5 18220.3 634.413 31 -19 7 -2 8248.92 430.690 13 7 12 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681.346 168.990 42 -22 12 -1 1032.74 192.355 5 12 10 2 2400.25 223.690 42 -22 12 2 2031.48 220.182 5 -22 12 2 2339.62 217.320 4 12 10 2 2542.63 218.849 7 10 -22 5 1795.28 178.425 27 -22 12 5 1526.79 196.870 3 10 -22 5 1634.56 191.758 23 -22 12 5 1657.07 165.438 5 12 10 5 1710.19 182.680 7 -23 12 -5 2486.56 168.297 5 12 11 -5 2461.40 161.642 39 12 11 -5 2571.93 174.270 31 -23 12 -2 3745.61 258.882 5 12 11 -2 3678.01 248.674 31 12 11 -2 3627.97 255.976 42 -23 12 1 3961.88 271.382 5 12 11 1 3895.51 262.861 42 -23 12 4 6507.25 330.197 3 11 -23 4 6510.31 322.490 23 -23 12 4 6834.97 301.982 5 12 11 4 6455.75 300.909 7 12 12 -3 527.866 98.3714 11 12 12 -3 642.546 116.661 31 -24 12 -3 707.689 115.366 5 -24 12 0 2573.00 209.385 5 12 12 0 2773.85 207.321 42 12 12 0 2575.76 175.083 31 -24 12 3 9774.10 361.184 3 12 -24 3 10134.9 378.321 23 -24 12 3 10454.9 367.542 5 12 12 3 9501.32 320.317 42 12 12 3 10137.5 343.235 7 -24 11 -2 4875.83 255.597 5 11 13 -2 5351.62 255.050 31 -24 11 1 12265.2 433.676 5 11 13 1 12161.1 414.962 42 -23 10 -3 434.857 107.668 13 -23 10 -3 372.454 111.730 5 10 13 -3 708.798 143.608 31 10 13 0 1469.55 160.905 31 10 13 0 1817.01 200.668 42 -23 10 0 1573.83 191.571 5 13 -23 3 15039.8 503.784 23 -23 10 3 14273.5 491.833 5 10 13 3 14240.7 476.537 7 9 13 -4 25792.6 661.893 11 -22 9 -4 25530.9 681.704 5 9 13 -4 24982.6 646.405 39 9 13 -4 26152.6 708.487 31 -22 9 -4 25993.5 695.030 13 -22 9 -1 4493.39 302.639 5 9 13 -1 4366.49 296.997 42 9 13 -1 4770.74 291.384 31 -22 9 -1 4410.15 295.104 13 -22 9 2 8611.73 412.314 5 9 13 2 7767.55 361.279 42 9 13 2 8346.24 383.921 7 13 -22 5 39881.1 915.915 23 -22 9 5 40704.7 938.200 5 13 -22 5 40940.2 957.578 22 9 13 5 41040.3 947.152 7 -21 8 -5 4917.95 258.255 5 8 13 -5 4768.23 259.881 39 8 13 -5 4886.21 290.682 31 -21 8 -5 5318.60 291.909 13 -21 8 -2 22690.0 708.650 5 8 13 -2 22926.6 727.822 42 8 13 -2 22369.7 705.157 31 -21 8 -2 21836.5 708.798 13 -21 8 1 3419.43 288.383 5 13 -21 1 3263.25 493.156 45 8 13 1 2587.70 239.176 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13 -2 3607.37 281.591 5 13 9 -2 3702.39 273.539 42 13 9 -2 3163.16 263.243 40 13 9 -2 3455.50 257.457 31 -22 13 1 7459.19 376.645 5 13 9 1 6676.15 370.880 42 -22 13 1 6830.41 345.479 4 13 9 1 7205.60 339.270 31 -22 13 4 4109.31 293.922 3 9 -22 4 4375.61 307.147 23 -22 13 4 4567.00 264.128 5 13 9 4 4512.70 275.915 7 13 9 4 4287.70 254.002 42 13 10 -3 1309.45 179.258 40 13 10 -3 975.777 156.269 31 -23 13 -3 860.551 150.625 5 -23 13 0 8699.62 392.138 5 13 10 0 8852.61 395.368 42 13 10 0 8743.29 361.659 31 -23 13 3 1416.25 176.513 3 10 -23 3 2031.87 220.885 23 13 10 3 1509.65 162.652 7 13 10 3 1429.53 158.413 42 -23 13 3 1532.80 170.068 5 13 11 -1 4792.98 245.844 31 -24 13 -1 4447.40 260.490 5 13 11 -1 5221.34 275.879 42 13 11 2 901.740 109.186 7 13 11 2 751.106 120.404 42 -24 13 2 1024.40 141.259 5 -24 10 -1 23652.7 622.859 5 10 14 -1 21987.3 571.546 31 14 -24 2 5832.26 282.145 23 -24 10 2 6246.13 293.682 5 10 14 2 5627.72 249.912 7 9 14 -2 2453.48 196.897 31 -23 9 -2 2182.79 193.553 5 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231.998 31 4 14 -4 20781.9 701.212 31 -18 4 -4 20341.5 706.903 13 -18 4 -4 20067.2 657.324 12 4 14 -4 21284.5 668.894 11 -18 4 -1 27956.2 831.689 5 14 -18 -1 27260.2 1365.33 46 4 14 -1 27238.8 833.950 42 -18 4 -1 27782.1 833.202 17 4 14 -1 26799.2 804.405 31 -18 4 -1 28634.7 865.612 13 -18 4 2 734.934 183.819 13 14 -18 2 619.851 356.316 45 -18 4 2 527.305 165.232 5 -18 4 2 926.697 198.000 17 4 14 2 1079.33 188.456 7 -18 4 5 8012.70 429.140 5 4 14 5 7271.53 390.418 10 14 -18 5 7694.07 710.242 45 4 14 5 7332.47 403.723 7 14 -18 8 1876.21 194.519 27 14 -18 8 2268.09 193.067 22 4 14 8 1707.83 183.335 10 -18 4 8 1797.15 184.195 5 4 14 8 1978.76 152.380 7 3 14 -8 21634.3 594.780 39 -17 3 -8 21476.6 619.933 32 3 14 -8 21280.0 581.639 31 -17 3 -5 4805.43 298.681 12 3 14 -5 4597.30 323.915 31 -17 3 -5 4027.01 303.459 32 -17 3 -2 20337.5 707.567 13 3 14 -2 20484.9 1174.11 68 14 -17 -2 19628.3 1118.32 46 -17 3 -2 20458.3 687.026 17 -17 3 -2 17882.6 1078.56 2 3 14 -2 19317.4 673.072 31 -17 3 1 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16054.1 597.419 17 -15 1 -1 14756.3 914.379 2 1 14 -1 15387.6 555.865 7 1 14 -1 15521.1 1005.85 68 1 14 -1 15223.7 557.388 31 1 14 2 5832.30 651.363 68 -15 1 2 6881.22 378.044 5 1 14 2 6547.65 361.500 10 14 -15 2 6212.32 694.278 47 -15 1 2 5886.86 577.696 2 -15 1 2 6213.79 382.565 17 1 14 2 6053.67 365.109 7 -15 1 2 6479.23 372.987 13 -15 1 5 65918.9 1519.33 5 14 -15 5 65608.3 1495.73 22 1 14 5 63249.9 1518.76 10 14 -15 5 62538.9 2162.29 45 -15 1 5 63844.4 1526.88 9 -15 1 5 63462.8 1516.79 17 1 14 5 66116.9 1501.25 7 1 14 5 64386.3 1501.30 67 -15 1 8 5377.51 339.897 5 14 -15 8 5413.68 323.270 22 1 14 8 5001.40 333.944 10 -15 1 8 4842.66 313.730 16 1 14 8 4616.03 313.790 67 14 -15 8 5046.75 302.682 28 14 -15 8 5059.45 327.265 27 0 14 -8 5434.60 298.906 31 0 14 -8 5950.61 317.202 39 -14 0 -8 5701.45 330.380 32 -14 0 -5 9013.76 752.313 2 0 14 -5 9729.07 730.826 50 -14 0 -5 10724.0 475.778 17 -14 0 -5 9988.54 460.705 32 0 14 -5 10559.6 476.532 31 -14 0 -2 46890.2 1145.75 13 14 -14 -2 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187.929 67 -6 22 -4 878.580 132.923 11 -16 -6 -4 1084.89 158.005 17 -6 22 -4 896.949 130.926 31 -6 22 -1 13743.6 507.098 11 -16 -6 -1 13856.8 519.083 17 -6 22 2 1042.76 140.180 11 -16 -6 2 1424.50 197.625 9 -16 -6 2 1065.47 170.321 17 -6 22 2 1010.63 170.379 67 -16 -6 5 20835.6 585.079 9 -6 22 5 20698.5 574.149 67 22 -16 5 20269.6 549.870 28 -15 -7 -5 2111.96 187.312 17 -7 22 -5 2082.11 173.978 31 -15 -7 -2 2465.44 205.222 21 -7 22 -2 2256.73 223.251 11 -15 -7 -2 2497.34 233.546 17 -7 22 -2 2253.88 185.586 31 -7 22 -2 2009.08 201.468 67 -7 22 1 2250.80 208.894 11 -15 -7 1 2500.88 230.855 17 -7 22 1 2743.32 247.840 67 -15 -7 4 3277.14 251.131 9 -15 -7 4 3087.81 204.412 17 -7 22 4 3527.49 256.299 67 22 -15 4 2892.62 207.328 28 -8 22 -3 974.124 159.378 11 -14 -8 -3 1043.89 152.743 21 -14 -8 -3 951.049 176.829 17 -8 22 -3 805.399 150.375 67 -8 22 -3 994.211 142.219 31 -8 22 0 5351.45 320.405 11 -14 -8 0 5584.71 329.013 21 -14 -8 0 5402.97 325.766 17 -8 22 0 5850.31 354.289 67 -14 -8 3 6023.69 353.208 9 -14 -8 3 5813.46 298.630 17 -8 22 3 5961.14 353.110 67 -13 -9 -4 4239.14 257.544 21 -13 -9 -4 4403.60 278.045 17 -9 22 -4 4142.02 253.205 31 -9 22 -4 4341.51 270.610 67 -9 22 -1 7451.50 385.835 11 -13 -9 -1 7076.50 367.519 21 -13 -9 -1 7862.88 386.336 17 -9 22 -1 7240.32 399.151 67 -9 22 2 3765.82 250.172 11 -13 -9 2 3595.51 248.410 17 -9 22 2 3554.34 293.618 67 -13 -9 5 2420.37 218.572 9 22 -13 5 2354.98 175.296 41 -9 22 5 2836.71 238.793 67 22 -13 5 2564.11 186.623 28 -12 -10 -5 2438.91 189.770 21 -12 -10 -5 2257.94 199.337 17 -10 22 -5 2363.55 192.050 31 -10 22 -5 1971.09 184.894 67 -10 22 -2 1484.16 199.542 11 -12 -10 -2 1436.46 198.360 21 -12 -10 -2 1858.28 204.158 17 -10 22 -2 1674.97 174.732 31 -10 22 -2 1668.99 220.980 67 -10 22 1 806.522 153.877 11 -12 -10 1 708.085 172.765 21 -12 -10 1 589.204 134.953 17 -10 22 1 742.899 193.890 67 -12 -10 4 1906.22 183.343 20 -12 -10 4 1883.90 220.553 9 -10 22 4 1655.85 218.342 67 -11 -11 -6 2827.73 183.960 21 -11 -11 -6 2612.86 187.713 17 -11 22 -6 3053.55 195.054 31 -11 -11 -3 461.767 151.339 21 -11 -11 -3 285.839 140.386 17 -11 22 -3 552.608 132.520 31 -11 22 -3 331.119 156.725 67 -11 22 0 6909.65 370.889 11 -11 -11 0 7919.05 401.756 21 -11 -11 0 8077.94 368.270 17 -11 22 0 7932.46 440.332 67 -11 -11 3 24021.9 688.978 20 -11 -11 3 24133.6 748.113 9 -11 22 3 24656.2 769.472 67 -11 -11 6 8420.01 322.962 20 -11 -11 6 8981.43 342.822 9 22 -11 6 8554.03 319.844 41 -11 22 6 8869.73 358.867 67 22 -11 6 9058.20 336.163 29 -10 -12 -4 24759.2 692.911 21 -10 -12 -4 23258.5 664.944 17 -12 22 -4 23255.4 661.730 31 -12 22 -4 23926.5 725.132 67 -10 -12 -1 6580.48 370.809 21 -10 -12 -1 6592.33 332.971 17 -12 22 -1 6987.04 411.280 67 -10 -12 2 6066.20 329.309 20 -12 22 2 5738.42 375.350 67 -10 -12 5 45076.8 1008.86 20 -10 -12 5 44707.0 1019.80 9 22 -10 5 43446.8 969.822 41 -12 22 5 44428.5 1043.89 67 22 -10 5 46827.2 1025.36 29 -9 -13 -5 44388.1 985.789 21 -9 -13 -5 43473.4 959.693 17 -13 22 -5 41818.8 1013.92 67 -9 -13 -2 7529.38 388.044 21 -13 22 -2 7662.05 420.497 67 -9 -13 1 3120.04 260.693 21 -9 -13 1 3709.49 271.944 20 -9 -13 4 27262.7 740.490 20 -9 -13 4 27525.1 746.887 9 22 -9 4 24581.4 666.436 41 -13 22 4 27322.7 771.278 67 22 -9 4 26510.0 730.169 29 -8 -14 -3 442.544 152.669 21 -8 -14 -3 468.606 123.122 20 -14 22 -3 649.252 192.603 67 -8 -14 0 4100.10 290.598 21 -8 -14 0 3834.46 274.670 20 -14 22 0 3526.73 251.368 4 -14 22 0 4271.44 332.666 67 -8 -14 3 439.793 146.649 20 -8 -14 3 398.449 148.173 9 -14 22 3 661.949 179.364 67 22 -8 3 620.626 150.566 29 -7 -15 -4 16703.7 536.961 21 -7 -15 -4 16814.0 502.765 20 -15 22 -4 15862.2 564.593 67 -7 -15 -1 3282.81 253.678 21 -7 -15 -1 3208.70 258.197 20 -15 22 -1 3217.28 289.280 67 -7 -15 2 12197.4 487.350 20 -15 22 2 12706.3 510.477 67 22 -7 2 11913.7 450.332 29 -7 -15 5 7367.05 328.858 20 22 -7 5 6362.61 283.154 41 -15 22 5 7143.69 313.997 67 22 -7 5 6722.49 307.959 29 -6 -16 -5 5169.17 258.004 21 -6 -16 -5 4433.09 220.310 20 -6 -16 -2 4239.61 275.826 21 -6 -16 -2 3846.33 267.028 20 -16 22 -2 3879.13 291.927 67 -6 -16 1 612.256 133.998 21 -6 -16 1 817.224 168.543 20 22 -6 1 1087.34 143.926 42 -16 22 1 862.267 148.827 4 -16 22 1 934.714 185.900 67 -6 -16 4 6095.72 319.510 20 22 -6 4 5599.29 265.833 41 -16 22 4 6211.44 302.363 67 22 -6 4 5767.60 292.915 29 -5 -17 -3 12731.0 442.045 21 -5 -17 -3 12175.5 444.558 20 -17 22 -3 12372.1 479.310 67 -5 -17 0 6143.27 322.973 24 -5 -17 0 6064.77 309.110 21 -5 -17 0 5923.92 336.076 20 -17 22 0 6429.57 324.954 4 -17 22 0 6345.59 350.088 67 -5 -17 3 8505.70 381.479 20 -17 22 3 8703.40 360.520 67 22 -5 3 7796.61 340.202 29 -4 -18 -4 24193.8 602.373 21 -4 -18 -4 24153.2 614.804 20 -18 22 -4 23991.6 607.355 4 -18 22 -4 22383.6 628.368 67 22 -4 -4 22329.9 544.923 31 -4 -18 -1 915.325 147.467 24 -4 -18 -1 867.146 134.974 21 -4 -18 -1 1332.24 180.579 20 -18 22 -1 1086.60 160.967 4 -18 22 -1 797.093 161.516 67 22 -4 -1 988.501 156.336 30 -4 -18 2 6598.08 334.837 20 22 -4 2 6365.68 300.276 42 -18 22 2 6327.98 293.715 4 -18 22 2 6252.99 303.990 67 22 -4 2 7042.38 331.765 30 22 -4 2 6227.44 280.575 29 -3 -19 -2 6601.71 297.854 24 -3 -19 -2 6867.69 280.507 21 -3 -19 -2 6713.52 319.038 20 -19 22 -2 6475.41 304.299 4 -19 22 -2 6524.70 314.292 67 22 -3 -2 6833.75 285.937 30 -3 -19 1 32587.9 808.636 20 22 -3 1 30015.2 736.733 42 -19 22 1 31350.5 766.705 4 22 -3 1 30399.2 776.931 30 -2 -20 0 1564.06 169.794 24 -2 -20 0 1427.30 171.829 20 22 -2 0 1193.20 122.571 42 -20 22 0 1480.73 159.340 4 22 -2 0 1367.08 155.162 30 -4 23 0 223.253 99.0527 11 -19 -4 0 80.8444 98.9856 17 -5 23 -1 187.060 103.221 11 -18 -5 -1 49.2117 109.622 17 -5 23 2 6012.80 250.074 11 -18 -5 2 6281.71 279.356 9 -18 -5 2 6179.47 289.405 17 -6 23 -2 7999.16 336.020 11 -17 -6 -2 7989.42 347.553 17 -6 23 1 17380.6 518.080 11 -17 -6 1 18122.7 547.436 9 -17 -6 1 17948.9 548.881 17 -7 23 -3 28172.5 703.888 11 -16 -7 -3 29635.2 738.091 17 -7 23 -3 28224.1 671.580 31 -7 23 0 20355.0 599.016 11 -16 -7 0 20492.2 615.925 9 -16 -7 0 20468.6 609.489 17 -7 23 0 20031.4 594.084 67 -16 -7 3 10948.5 413.315 9 -16 -7 3 10543.7 372.572 17 -7 23 3 11156.1 408.237 67 -15 -8 -4 8142.57 330.803 17 -8 23 -4 7434.72 295.186 31 -8 23 -1 27385.7 732.637 11 -15 -8 -1 25722.3 704.592 21 -15 -8 -1 27719.3 736.806 17 -8 23 -1 26662.3 729.270 67 -8 23 2 1360.03 144.699 11 -15 -8 2 1502.26 189.689 9 -15 -8 2 1221.16 156.597 17 -8 23 2 1383.73 185.276 67 -9 23 -2 7600.26 349.973 11 -14 -9 -2 7524.89 341.069 21 -14 -9 -2 8010.02 360.300 17 -9 23 -2 7701.98 360.464 67 -9 23 1 10896.1 414.722 11 -14 -9 1 10968.7 414.486 17 -9 23 1 11500.8 465.321 67 -14 -9 4 3660.93 247.198 9 -9 23 4 3042.98 233.086 67 -13 -10 -3 1550.93 169.812 21 -13 -10 -3 1639.09 174.991 17 -10 23 -3 1532.07 150.820 31 -10 23 -3 1429.88 174.399 67 -10 23 0 7927.29 367.180 11 -13 -10 0 7873.34 372.503 21 -13 -10 0 8346.11 361.208 17 -10 23 0 9027.47 419.943 67 -13 -10 3 1006.34 172.256 9 -10 23 3 1502.77 198.103 67 -12 -11 -4 7215.85 310.744 21 -12 -11 -4 6521.84 299.720 17 -11 23 -4 6606.50 296.626 31 -11 23 -4 6424.63 314.556 67 -12 -11 -1 4217.18 281.928 21 -12 -11 -1 3817.79 242.342 17 -11 23 -1 4133.38 297.863 67 -12 -11 2 3914.62 287.276 9 -11 23 2 3987.08 298.290 67 -12 -11 5 2944.33 175.381 20 -12 -11 5 3211.94 207.129 9 -11 23 5 3279.31 221.891 67 23 -12 5 3679.23 212.407 29 -11 -12 -5 7032.08 284.390 21 -11 -12 -5 6802.47 282.103 17 -11 -12 -2 1297.95 179.798 21 -11 -12 -2 1903.69 177.996 17 -12 23 -2 1956.15 226.979 67 -11 -12 1 23880.8 701.224 21 -12 23 1 25138.4 759.206 67 -11 -12 4 3583.83 219.474 20 -11 -12 4 3509.25 236.198 9 -12 23 4 3535.36 256.779 67 23 -11 4 3537.27 229.665 29 -10 -13 -3 11738.2 437.458 21 -10 -13 -3 11891.0 404.321 17 -13 23 -3 11499.2 462.801 67 -10 -13 0 2127.54 219.353 21 -13 23 0 2098.67 245.800 67 -10 -13 3 213.415 116.427 20 -10 -13 3 402.648 140.244 9 -13 23 3 359.427 151.895 67 23 -10 3 305.782 125.010 29 -9 -14 -4 3327.32 220.106 21 -9 -14 -4 3395.90 194.594 17 -14 23 -4 3231.07 236.474 67 -9 -14 -1 117.247 128.680 21 -9 -14 -1 273.873 103.881 20 -14 23 -1 233.793 155.485 67 -14 23 -1 225.483 109.133 4 -9 -14 2 3032.52 229.029 20 -14 23 2 3413.36 269.820 67 23 -9 2 3059.35 217.396 29 -8 -15 -2 7049.49 337.055 21 -8 -15 -2 6920.36 311.591 20 -15 23 -2 6596.78 356.662 67 -8 -15 1 857.220 144.693 21 -8 -15 1 1255.81 168.344 20 -15 23 1 1046.61 131.456 4 -8 -15 4 10163.4 376.389 20 -8 -15 4 10086.3 351.436 9 -15 23 4 9944.92 378.893 67 23 -8 4 10008.8 365.136 29 -7 -16 -3 9222.49 361.414 21 -7 -16 -3 8764.48 333.997 20 -16 23 -3 8926.29 387.926 67 -7 -16 0 10613.2 409.256 21 -7 -16 0 11756.6 437.438 20 -16 23 0 11760.1 416.135 4 -16 23 0 11388.9 464.447 67 -7 -16 3 5039.44 272.278 20 -7 -16 3 4822.55 245.491 9 -16 23 3 4677.44 266.357 67 23 -7 3 4901.29 250.493 29 -6 -17 -1 13947.2 453.773 21 -6 -17 -1 14447.0 479.455 20 -17 23 -1 14197.1 461.034 4 -17 23 -1 14478.5 503.314 67 23 -6 -1 13076.2 444.633 30 -6 -17 2 2968.43 222.709 20 23 -6 2 2731.71 184.401 42 -6 -17 2 2759.63 189.780 9 -17 23 2 2608.75 176.830 4 -17 23 2 2685.86 211.401 67 23 -6 2 2804.15 181.957 29 -5 -18 -2 2664.63 180.530 21 -5 -18 -2 2430.18 190.206 20 -18 23 -2 2368.86 183.672 4 -18 23 -2 2487.78 206.213 67 23 -5 -2 2460.26 166.474 30 -5 -18 1 23160.7 632.611 20 23 -5 1 21952.3 554.921 42 -18 23 1 23212.8 594.341 4 -18 23 1 22666.0 616.503 67 23 -5 1 21226.0 604.310 30 -4 -19 0 3515.76 224.094 20 -19 23 0 3416.21 205.996 4 -19 23 0 3114.80 202.357 67 23 -4 0 3542.31 214.643 30 -7 24 -1 5284.43 248.814 11 -17 -7 -1 4906.16 232.243 9 -17 -7 -1 5282.11 257.159 17 -8 24 -2 4466.09 231.843 11 -16 -8 -2 4429.01 236.772 17 -8 24 1 5372.86 246.136 11 -16 -8 1 5600.78 277.090 9 -16 -8 1 5078.31 249.651 17 -8 24 1 5534.77 265.637 67 -9 24 0 20914.7 572.776 11 -15 -9 0 20322.5 565.967 17 -15 -9 0 21114.0 604.773 9 -9 24 0 21476.5 598.340 67 -14 -10 -1 900.535 130.125 17 -10 24 -1 950.803 154.581 67 -14 -10 2 1809.24 189.623 9 -10 24 2 2115.61 203.205 67 -13 -11 -2 996.301 136.609 21 -13 -11 -2 738.748 120.880 17 -11 24 -2 1083.32 155.421 67 -13 -11 1 4828.71 288.084 9 -11 24 1 4969.30 295.407 67 -12 -12 -3 10770.3 372.807 21 -12 -12 -3 10558.6 351.125 17 -12 24 -3 10438.7 388.351 67 -12 -12 0 3033.64 223.099 21 -12 24 0 2891.05 242.034 67 -12 -12 3 661.796 133.655 9 -12 24 3 876.503 159.366 67 24 -12 3 522.759 113.384 29 -11 -13 -1 10779.9 403.979 21 -13 24 -1 10297.2 350.322 4 -13 24 -1 11114.5 435.984 67 -11 -13 2 5205.14 283.664 9 -13 24 2 5200.30 297.953 67 24 -11 2 4484.09 232.778 29 -10 -14 -2 6801.24 305.433 21 -14 24 -2 6844.03 284.429 4 -14 24 -2 6968.24 334.661 67 -10 -14 1 21796.9 579.556 20 -14 24 1 23348.7 663.389 67 -9 -15 0 656.669 125.151 21 -9 -15 0 626.633 112.202 20 -15 24 0 790.278 109.382 4 -15 24 0 625.827 154.589 67 -8 -16 -1 847.909 128.423 21 -8 -16 -1 1050.70 130.437 20 -16 24 -1 908.382 121.744 4 -16 24 -1 848.699 147.390 67 -8 -16 2 2872.58 190.606 20 -8 -16 2 2555.17 177.602 9 -16 24 2 2403.36 192.702 67 24 -8 2 2337.98 150.916 29 -7 -17 1 808.315 122.133 20 -7 -17 1 822.258 121.430 9 -17 24 1 1036.87 110.675 4 -17 24 1 844.357 137.218 67 0 0 0 0.00 0.00 0 TITL ijsf1487 in R3 REM R3 (#146 in standard setting) CELL 1.54184 20.780602 20.780602 11.181069 90.0000 90.0000 120.0000 ZERR 9.00 0.000222 0.000222 0.000129 0.0000 0.0000 0.0000 LATT -3 SYMM -y, x-y, z SYMM -x+y,-x, z SFAC C H N O Cl UNIT 180.00 171.00 18.00 27.00 9.00 TREF HKLF 4 END ; _shelx_hkl_checksum 4696 _shelx_shelxl_version_number 2014/7 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn C1 C 0.56529(10) 0.88433(10) 0.21327(18) 0.0172(4) Uani 1 1 d . C2 C 0.56878(12) 0.91947(11) 0.10509(19) 0.0221(4) Uani 1 1 d . H2 H 0.5401 0.9417 0.0921 0.027 Uiso 1 1 calc R C3 C 0.61620(12) 0.92005(11) 0.01808(19) 0.0240(4) Uani 1 1 d . H3 H 0.6202 0.9440 -0.0541 0.029 Uiso 1 1 calc R C4 C 0.65835(12) 0.88530(11) 0.03632(19) 0.0238(4) Uani 1 1 d . H4 H 0.6893 0.8858 -0.0243 0.029 Uiso 1 1 calc R C5 C 0.65457(11) 0.85010(11) 0.14360(18) 0.0197(4) Uani 1 1 d . H5 H 0.6826 0.8270 0.1552 0.024 Uiso 1 1 calc R C6 C 0.60793(10) 0.84981(10) 0.23433(17) 0.0159(4) Uani 1 1 d . C7 C 0.59258(10) 0.82207(10) 0.35490(16) 0.0151(4) Uani 1 1 d . C8 C 0.54214(10) 0.83957(10) 0.40070(17) 0.0158(4) Uani 1 1 d . C9 C 0.50464(11) 0.82369(10) 0.51786(17) 0.0171(4) Uani 1 1 d . C10 C 0.42896(12) 0.79866(11) 0.52407(18) 0.0209(4) Uani 1 1 d . H10 H 0.4020 0.7900 0.4537 0.025 Uiso 1 1 calc R C11 C 0.39291(12) 0.78635(12) 0.6332(2) 0.0241(4) Uani 1 1 d . H11 H 0.3423 0.7696 0.6366 0.029 Uiso 1 1 calc R C12 C 0.43402(13) 0.79949(12) 0.73677(19) 0.0247(4) Uani 1 1 d . C13 C 0.50868(13) 0.82295(12) 0.73420(18) 0.0253(5) Uani 1 1 d . H13 H 0.5350 0.8305 0.8050 0.030 Uiso 1 1 calc R C14 C 0.54441(12) 0.83532(11) 0.62450(18) 0.0217(4) Uani 1 1 d . H14 H 0.5950 0.8514 0.6219 0.026 Uiso 1 1 calc R C15 C 0.62299(10) 0.77759(10) 0.41231(17) 0.0158(4) Uani 1 1 d . H15A H 0.6352 0.7929 0.4950 0.019 Uiso 1 1 calc R H15B H 0.6685 0.7880 0.3718 0.019 Uiso 1 1 calc R C16 C 0.56792(10) 0.69345(10) 0.40802(16) 0.0147(4) Uani 1 1 d . H16 H 0.5250 0.6817 0.4589 0.018 Uiso 1 1 calc R C17 C 0.54222(10) 0.67199(10) 0.27978(18) 0.0154(4) Uani 1 1 d . C18 C 0.44785(14) 0.65085(15) 0.1425(2) 0.0343(5) Uani 1 1 d . H18A H 0.4793 0.6938 0.0950 0.051 Uiso 1 1 calc GR H18B H 0.3980 0.6423 0.1410 0.051 Uiso 1 1 calc GR H18C H 0.4485 0.6083 0.1105 0.051 Uiso 1 1 calc GR C19 C 0.57165(11) 0.57968(11) 0.44279(19) 0.0194(4) Uani 1 1 d . C20 C 0.61564(12) 0.54626(12) 0.4931(2) 0.0308(5) Uani 1 1 d . H20A H 0.6278 0.5229 0.4300 0.046 Uiso 1 1 calc GR H20B H 0.5866 0.5099 0.5526 0.046 Uiso 1 1 calc GR H20C H 0.6605 0.5847 0.5288 0.046 Uiso 1 1 calc GR Cl1 Cl 0.38979(4) 0.78677(4) 0.87432(5) 0.03895(16) Uani 1 1 d . N1 N 0.52454(9) 0.87606(9) 0.31475(15) 0.0183(3) Uani 1 1 d . N2 N 0.60428(9) 0.65402(9) 0.45125(16) 0.0188(3) Uani 1 1 d . O1 O 0.57901(8) 0.66758(8) 0.20019(12) 0.0221(3) Uani 1 1 d . O2 O 0.47470(7) 0.66326(8) 0.26461(12) 0.0207(3) Uani 1 1 d . O3 O 0.51015(8) 0.54192(8) 0.39631(13) 0.0237(3) Uani 1 1 d . H2A H 0.6472(17) 0.6807(16) 0.480(2) 0.030(7) Uiso 1 1 d . H1 H 0.5008(15) 0.8960(14) 0.327(2) 0.022(6) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0167(9) 0.0130(9) 0.0212(9) -0.0010(7) 0.0000(7) 0.0068(7) C2 0.0247(10) 0.0191(10) 0.0255(10) 0.0033(8) -0.0003(8) 0.0131(9) C3 0.0286(11) 0.0188(10) 0.0208(9) 0.0052(8) 0.0023(8) 0.0090(9) C4 0.0238(10) 0.0206(10) 0.0238(10) 0.0007(8) 0.0051(8) 0.0087(8) C5 0.0185(9) 0.0166(9) 0.0247(10) -0.0008(8) 0.0011(8) 0.0092(8) C6 0.0137(9) 0.0111(8) 0.0200(9) -0.0017(7) -0.0021(7) 0.0041(7) C7 0.0144(9) 0.0122(8) 0.0180(9) -0.0032(7) -0.0038(7) 0.0061(7) C8 0.0157(9) 0.0132(9) 0.0188(9) -0.0024(7) -0.0030(7) 0.0075(7) C9 0.0226(10) 0.0141(9) 0.0188(9) -0.0012(7) -0.0004(7) 0.0122(8) C10 0.0261(11) 0.0222(10) 0.0189(9) 0.0003(7) -0.0013(8) 0.0155(9) C11 0.0250(11) 0.0265(10) 0.0251(11) 0.0025(8) 0.0043(8) 0.0161(9) C12 0.0384(12) 0.0244(10) 0.0181(10) 0.0017(8) 0.0057(8) 0.0208(10) C13 0.0383(12) 0.0274(11) 0.0174(10) -0.0048(8) -0.0071(9) 0.0218(10) C14 0.0250(10) 0.0226(10) 0.0218(10) -0.0054(8) -0.0051(8) 0.0151(9) C15 0.0148(9) 0.0144(9) 0.0197(9) -0.0030(7) -0.0036(7) 0.0084(8) C16 0.0126(8) 0.0158(9) 0.0179(9) -0.0002(7) -0.0012(7) 0.0088(7) C17 0.0156(9) 0.0117(8) 0.0186(9) -0.0020(7) -0.0015(7) 0.0066(7) C18 0.0360(13) 0.0462(14) 0.0239(11) -0.0109(10) -0.0162(9) 0.0228(11) C19 0.0172(9) 0.0155(9) 0.0255(10) 0.0000(8) -0.0016(8) 0.0082(8) C20 0.0238(11) 0.0179(10) 0.0523(14) 0.0014(10) -0.0099(10) 0.0116(9) Cl1 0.0568(4) 0.0525(4) 0.0186(2) 0.0047(2) 0.0113(2) 0.0355(3) N1 0.0213(8) 0.0207(8) 0.0207(8) 0.0018(6) 0.0023(7) 0.0164(8) N2 0.0142(8) 0.0150(8) 0.0276(9) -0.0017(7) -0.0075(7) 0.0075(7) O1 0.0269(7) 0.0232(7) 0.0208(7) -0.0025(6) 0.0029(6) 0.0160(6) O2 0.0184(7) 0.0282(7) 0.0185(7) -0.0051(6) -0.0070(5) 0.0138(6) O3 0.0174(7) 0.0166(7) 0.0344(8) -0.0026(6) -0.0065(6) 0.0064(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -2 -2 5 0.0433 -2.0049 -1.9959 5.0010 -0.3461 0.5937 0.3010 2 2 -5 0.0273 2.0049 1.9959 -5.0010 0.3461 -0.5937 -0.3010 1 0 0 0.0618 1.0005 -0.0000 -0.0003 -0.0561 -0.0476 -0.0439 1 -1 0 0.0590 1.0006 -0.9997 0.0000 -0.0254 0.0246 -0.0780 -2 -1 0 0.0624 -2.0008 -0.9996 0.0010 0.1428 0.1674 0.0536 -2 1 0 0.0659 -2.0011 0.9998 0.0003 0.0815 0.0229 0.1218 0 1 0 0.0566 -0.0002 0.9997 -0.0003 -0.0307 -0.0722 0.0341 5 -2 1 0.0605 5.0018 -1.9990 0.9990 -0.3230 -0.0227 -0.2312 -4 2 -5 0.0459 -3.9980 1.9962 -4.9990 0.6825 -0.3081 -0.0378 2 0 5 0.0648 1.9967 0.0033 4.9990 -0.6317 0.2588 0.1938 1 -2 -5 0.0486 1.0050 -2.0028 -4.9993 0.5248 -0.2571 -0.3936 -3 5 -4 0.0447 -2.9988 4.9959 -4.0005 0.4306 -0.5016 0.0770 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C6 121.94(17) N1 C1 C2 130.42(18) N1 C1 C6 107.63(17) C1 C2 H2 121.1 C3 C2 C1 117.73(18) C3 C2 H2 121.1 C2 C3 H3 119.3 C2 C3 C4 121.36(19) C4 C3 H3 119.3 C3 C4 H4 119.6 C5 C4 C3 120.8(2) C5 C4 H4 119.6 C4 C5 H5 120.5 C4 C5 C6 119.03(18) C6 C5 H5 120.5 C1 C6 C7 106.89(16) C5 C6 C1 119.07(17) C5 C6 C7 134.02(18) C6 C7 C15 124.82(17) C8 C7 C6 106.86(16) C8 C7 C15 128.17(17) C7 C8 C9 131.44(17) C7 C8 N1 109.47(17) N1 C8 C9 119.04(16) C10 C9 C8 120.04(17) C10 C9 C14 118.79(18) C14 C9 C8 121.15(18) C9 C10 H10 119.4 C11 C10 C9 121.26(19) C11 C10 H10 119.4 C10 C11 H11 120.8 C12 C11 C10 118.5(2) C12 C11 H11 120.8 C11 C12 Cl1 118.82(18) C13 C12 C11 121.9(2) C13 C12 Cl1 119.25(17) C12 C13 H13 120.4 C12 C13 C14 119.21(19) C14 C13 H13 120.4 C9 C14 H14 119.8 C13 C14 C9 120.3(2) C13 C14 H14 119.8 C7 C15 H15A 109.1 C7 C15 H15B 109.1 C7 C15 C16 112.57(15) H15A C15 H15B 107.8 C16 C15 H15A 109.1 C16 C15 H15B 109.1 C15 C16 H16 109.4 C17 C16 C15 108.42(14) C17 C16 H16 109.4 N2 C16 C15 109.31(14) N2 C16 H16 109.4 N2 C16 C17 110.85(15) O1 C17 C16 125.19(16) O1 C17 O2 124.05(18) O2 C17 C16 110.62(15) H18A C18 H18B 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 O2 C18 H18A 109.5 O2 C18 H18B 109.5 O2 C18 H18C 109.5 N2 C19 C20 115.45(18) O3 C19 C20 122.65(18) O3 C19 N2 121.90(18) C19 C20 H20A 109.5 C19 C20 H20B 109.5 C19 C20 H20C 109.5 H20A C20 H20B 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C1 N1 C8 109.11(16) C1 N1 H1 125.5(18) C8 N1 H1 124.3(18) C16 N2 H2A 115.8(19) C19 N2 C16 121.39(17) C19 N2 H2A 122.8(19) C17 O2 C18 115.46(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.396(3) C1 C6 1.411(3) C1 N1 1.374(3) C2 H2 0.9300 C2 C3 1.381(3) C3 H3 0.9300 C3 C4 1.401(3) C4 H4 0.9300 C4 C5 1.387(3) C5 H5 0.9300 C5 C6 1.401(3) C6 C7 1.438(3) C7 C8 1.369(3) C7 C15 1.500(2) C8 C9 1.475(3) C8 N1 1.382(3) C9 C10 1.389(3) C9 C14 1.401(3) C10 H10 0.9300 C10 C11 1.387(3) C11 H11 0.9300 C11 C12 1.383(3) C12 C13 1.374(3) C12 Cl1 1.743(2) C13 H13 0.9300 C13 C14 1.389(3) C14 H14 0.9300 C15 H15A 0.9700 C15 H15B 0.9700 C15 C16 1.539(3) C16 H16 0.9800 C16 C17 1.517(3) C16 N2 1.447(2) C17 O1 1.206(2) C17 O2 1.333(2) C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C18 O2 1.449(3) C19 C20 1.507(3) C19 N2 1.344(3) C19 O3 1.231(2) C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 N1 H1 0.80(3) N2 H2A 0.84(3) 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 C1 C2 C3 C4 1.3(3) C1 C6 C7 C8 0.6(2) C1 C6 C7 C15 176.39(17) C2 C1 C6 C5 -0.7(3) C2 C1 C6 C7 177.99(18) C2 C1 N1 C8 -177.5(2) C2 C3 C4 C5 -1.0(3) C3 C4 C5 C6 -0.2(3) C4 C5 C6 C1 1.0(3) C4 C5 C6 C7 -177.3(2) C5 C6 C7 C8 179.0(2) C5 C6 C7 C15 -5.2(3) C6 C1 C2 C3 -0.4(3) C6 C1 N1 C8 2.0(2) C6 C7 C8 C9 178.07(18) C6 C7 C8 N1 0.6(2) C6 C7 C15 C16 -97.3(2) C7 C8 C9 C10 -135.3(2) C7 C8 C9 C14 46.4(3) C7 C8 N1 C1 -1.7(2) C7 C15 C16 C17 52.0(2) C7 C15 C16 N2 172.94(15) C8 C7 C15 C16 77.5(2) C8 C9 C10 C11 -177.19(18) C8 C9 C14 C13 177.34(17) C9 C8 N1 C1 -179.49(16) C9 C10 C11 C12 -0.1(3) C10 C9 C14 C13 -0.9(3) C10 C11 C12 C13 -1.1(3) C10 C11 C12 Cl1 178.16(16) C11 C12 C13 C14 1.3(3) C12 C13 C14 C9 -0.3(3) C14 C9 C10 C11 1.1(3) C15 C7 C8 C9 2.5(3) C15 C7 C8 N1 -174.97(17) C15 C16 C17 O1 74.1(2) C15 C16 C17 O2 -101.80(17) C15 C16 N2 C19 -171.49(17) C16 C17 O2 C18 173.37(17) C17 C16 N2 C19 -52.0(2) C20 C19 N2 C16 -179.17(19) Cl1 C12 C13 C14 -177.99(16) N1 C1 C2 C3 179.1(2) N1 C1 C6 C5 179.70(17) N1 C1 C6 C7 -1.6(2) N1 C8 C9 C10 41.9(3) N1 C8 C9 C14 -136.32(19) N2 C16 C17 O1 -45.9(2) N2 C16 C17 O2 138.22(16) O1 C17 O2 C18 -2.6(3) O3 C19 N2 C16 1.2(3)