#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:26:06 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252624 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557996.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_1557996 loop_ _publ_author_name 'Van Den Broeck, Elias' 'Verbraeken, Bart' 'Dedecker, Karen' 'Cnudde, Pieter' 'Vanduyfhuys, Louis' 'Verstraelen, Toon' 'Van Hecke, Kristof' 'Jerca, Valentin Victor' 'Catak, Saron' 'Hoogenboom, Richard' 'Van Speybroeck, Veronique' _publ_section_title ; Cation−\p Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines ; _journal_issue 10 _journal_name_full Macromolecules _journal_page_first 3832 _journal_paper_doi 10.1021/acs.macromol.0c00865 _journal_volume 53 _journal_year 2020 _chemical_formula_moiety 'C7 H9 N O' _chemical_formula_sum 'C7 H9 N O' _chemical_formula_weight 123.15 _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 direct _audit_creation_date 2017-03-15 _audit_creation_method ; Olex2 1.2 (compiled Mar 2 2017 14:02:25 for OlexSys, GUI svn.r5324) ; _cell_angle_alpha 90 _cell_angle_beta 99.786(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.0767(3) _cell_length_b 15.8073(10) _cell_length_c 10.3549(7) _cell_measurement_reflns_used 3298 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 74.3500 _cell_measurement_theta_min 5.1180 _cell_volume 657.58(8) _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _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 100.0(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4839 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -83.00 19.00 1.00 1.00 -- -41.80 100.00 7.00 102 2 \w 2.00 83.00 1.00 1.00 -- 41.80-100.00 -97.00 81 3 \w 101.00 178.00 1.00 4.00 -- 109.13 100.00 7.00 77 4 \w 29.00 112.00 1.00 4.00 -- 109.13-100.00 -97.00 83 5 \w -114.00 -14.00 1.00 1.00 -- -41.80 -57.00 90.00 100 6 \w -70.00 31.00 1.00 1.00 -- -41.80 57.00-120.00 101 7 \w 26.00 109.00 1.00 4.00 -- 109.13 -94.00 -30.00 83 8 \w 37.00 138.00 1.00 4.00 -- 109.13 -61.00 90.00 101 9 \w 94.00 178.00 1.00 4.00 -- 109.13 125.00-180.00 84 10 \w 83.00 178.00 1.00 4.00 -- 109.13 45.00 0.00 95 11 \w 77.00 178.00 1.00 4.00 -- 109.13 77.00 -90.00 101 12 \w 80.00 178.00 1.00 4.00 -- 109.13 61.00 90.00 98 13 \w -118.00 -9.00 1.00 1.00 -- -41.80 -77.00 0.00 109 14 \w -116.00 -17.00 1.00 1.00 -- -41.80 -38.00 150.00 99 15 \w 1.00 83.00 1.00 1.00 -- 41.80 -99.00 120.00 82 16 \w 14.00 115.00 1.00 1.00 -- 41.80 57.00 -90.00 101 17 \w 83.00 149.00 1.00 4.00 -- 109.13 45.00-120.00 66 18 \w 80.00 178.00 1.00 4.00 -- 109.13 61.00 150.00 98 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.2655671000 _diffrn_orient_matrix_UB_12 0.0662565000 _diffrn_orient_matrix_UB_13 0.0185348000 _diffrn_orient_matrix_UB_21 -0.2765657000 _diffrn_orient_matrix_UB_22 -0.0648478000 _diffrn_orient_matrix_UB_23 -0.0470504000 _diffrn_orient_matrix_UB_31 0.0115373000 _diffrn_orient_matrix_UB_32 -0.0299170000 _diffrn_orient_matrix_UB_33 0.1422140000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_unetI/netI 0.0265 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 6186 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.107 _diffrn_reflns_theta_min 5.159 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_T_max 0.939 _exptl_absorpt_correction_T_min 0.881 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 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 colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_description block _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.218 _exptl_crystal_size_mid 0.142 _exptl_crystal_size_min 0.092 _refine_diff_density_max 0.213 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1328 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.0559 _refine_ls_R_factor_gt 0.0513 _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^)+(0.0886P)^2^+0.1983P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1387 _refine_ls_wR_factor_ref 0.1455 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1183 _reflns_number_total 1328 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ma0c00865_si_002.cif _cod_data_source_block rh074 _cod_depositor_comments 'Adding full bibliography for 1557996.cif.' _cod_database_code 1557996 _shelxl_version_number 2013-4 _chemical_oxdiff_formula 'C7 H9 N O' _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 2.a Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B) 2.b : C7(H7) ; _shelx_res_file ; TITL RH074 in P21/c #14 REM reset to P21/c #14 CELL 1.54184 4.076729 15.807339 10.35488 90 99.7864 90 ZERR 4 0.000255 0.000976 0.000682 0 0.0064 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 28 36 4 4 L.S. 15 PLAN 20 TEMP -173.15(10) BOND fmap 2 ACTA OMIT -3 4 11 OMIT -3 3 11 OMIT -4 2 9 OMIT -5 4 2 OMIT 3 6 8 REM REM REM WGHT 0.088600 0.198300 FVAR 8.41732 O1 4 0.104396 0.453897 0.850960 11.00000 0.03368 0.02029 = 0.01926 0.00317 -0.00415 -0.00410 N1 3 -0.068547 0.545022 0.684882 11.00000 0.02489 0.02066 = 0.01733 -0.00004 -0.00012 0.00035 C1 1 0.097638 0.533182 0.798903 11.00000 0.02062 0.01912 = 0.01763 0.00189 0.00395 0.00116 C2 1 -0.097972 0.401249 0.753435 11.00000 0.02739 0.02081 = 0.01849 -0.00163 0.00116 -0.00313 AFIX 23 H2A 2 -0.287900 0.376498 0.788510 11.00000 -1.20000 H2B 2 0.035770 0.354960 0.724237 11.00000 -1.20000 AFIX 0 C3 1 -0.219145 0.462726 0.640720 11.00000 0.02349 0.02267 = 0.01819 -0.00155 0.00161 -0.00141 AFIX 23 H3A 2 -0.144403 0.444079 0.559180 11.00000 -1.20000 H3B 2 -0.465107 0.466573 0.624444 11.00000 -1.20000 AFIX 0 C4 1 0.288654 0.596575 0.887241 11.00000 0.02519 0.02414 = 0.01732 0.00090 0.00037 -0.00312 AFIX 23 H4A 2 0.511326 0.573122 0.922031 11.00000 -1.20000 H4B 2 0.172920 0.606721 0.962470 11.00000 -1.20000 AFIX 0 C5 1 0.331390 0.680720 0.820171 11.00000 0.02652 0.02156 = 0.01889 -0.00084 0.00153 -0.00130 AFIX 23 H5A 2 0.450724 0.671232 0.745771 11.00000 -1.20000 H5B 2 0.109609 0.704507 0.784872 11.00000 -1.20000 AFIX 0 C6 1 0.518487 0.741438 0.911788 11.00000 0.02516 0.02245 = 0.02178 0.00308 0.00415 0.00102 C7 1 0.669315 0.789798 0.987511 11.00000 0.02790 0.02519 = 0.02233 -0.00052 0.00216 -0.00326 AFIX 163 H7 2 0.789839 0.828443 1.048020 11.00000 -1.20000 AFIX 0 HKLF 4 REM RH074 in P21/c #14 REM R1 = 0.0513 for 1183 Fo > 4sig(Fo) and 0.0559 for all 1328 data REM 82 parameters refined using 0 restraints END WGHT 0.0886 0.1983 REM Highest difference peak 0.213, deepest hole -0.253, 1-sigma level 0.058 Q1 1 0.5995 0.5011 0.8267 11.00000 0.05 0.21 Q2 1 0.7235 0.7748 0.9015 11.00000 0.05 0.20 Q3 1 -0.2268 0.4291 0.6935 11.00000 0.05 0.20 Q4 1 0.2154 0.5695 0.8486 11.00000 0.05 0.20 Q5 1 0.3899 0.6898 0.7345 11.00000 0.05 0.19 Q6 1 -0.3198 0.4609 0.5396 11.00000 0.05 0.19 Q7 1 -0.2121 0.3535 0.8152 11.00000 0.05 0.18 Q8 1 0.0104 0.5776 0.6010 11.00000 0.05 0.17 Q9 1 -0.2113 0.5957 0.6412 11.00000 0.05 0.17 Q10 1 0.4396 0.7697 0.9905 11.00000 0.05 0.17 Q11 1 0.5566 0.7381 0.9604 11.00000 0.05 0.17 Q12 1 -0.0068 0.4280 0.9400 11.00000 0.05 0.16 Q13 1 0.7845 0.6322 0.8384 11.00000 0.05 0.16 Q14 1 -0.0440 0.5500 0.7526 11.00000 0.05 0.16 Q15 1 0.3386 0.6308 0.8450 11.00000 0.05 0.16 Q16 1 0.2011 0.5690 0.9892 11.00000 0.05 0.15 Q17 1 0.0606 0.7032 0.9952 11.00000 0.05 0.15 Q18 1 0.1069 0.5399 0.7224 11.00000 0.05 0.15 Q19 1 0.1689 0.5528 0.7059 11.00000 0.05 0.15 Q20 1 -0.1238 0.3247 0.5804 11.00000 0.05 0.14 ; _shelx_res_checksum 36915 _shelx_hkl_file ; 0 0 1-9.55740 24.3592 1 0 0 1 4.47468 13.2745 6 0 0 -2 152037. 1332.23 16 0 0 2 153044. 1177.03 6 0 0 2 155396. 1685.90 1 0 0 2 156627. 1343.77 15 0 0 3 30.0305 68.8134 1 0 0 3 18.6643 29.0427 6 0 0 -3-1.31803 37.6068 16 0 0 -3 27.6753 31.4003 13 0 0 3 3.14417 50.4052 15 0 0 4 25817.3 982.266 2 0 0 -4 24659.1 691.104 13 0 0 4 26908.6 700.123 6 0 0 4 25214.2 997.229 1 0 0 5 21.1073 31.4000 6 0 0 5 10.8645 72.8667 1 0 0 -5-102.915 55.8279 13 0 0 5 49.9342 73.2304 2 0 0 -5 29.0335 44.0098 16 0 0 5 1.68362 62.5409 15 0 0 6 23185.6 1213.60 2 0 0 -6 26885.1 1109.45 16 0 0 -6 25664.9 945.273 13 0 0 6 22623.0 1231.76 1 0 0 7-91.7761 109.011 2 0 0 7 51.7618 96.2448 1 0 0 8 763.048 138.525 4 0 0 8 675.564 133.335 3 0 0 8 535.168 270.393 1 0 0 8 550.811 111.212 7 0 0 8 632.060 261.905 2 0 0 9 43.9082 51.3745 7 0 0 9-38.1242 61.6719 4 0 0 10 999.082 162.824 4 0 0 10 1042.95 151.260 7 0 0 11-2.55810 38.5702 7 0 0 11-3.38715 46.9146 4 0 0 12 2256.72 186.733 4 0 -1 0 9.54599 9.61238 6 0 1 0 10.2607 12.1177 14 0 1 1 10340.0 314.020 1 0 -1 1 10005.2 266.349 6 0 -1 -1 10031.5 266.641 16 0 1 1 10027.7 301.927 14 0 -1 1 10345.9 315.328 1 0 1 -1 10872.4 257.306 14 0 1 1 9668.90 192.589 5 0 1 2 113236. 1458.11 1 0 -1 -2 121486. 1242.40 16 0 -1 -2 122284. 1096.73 13 0 -1 2 116401. 1151.01 6 0 1 2 117212. 973.294 6 0 -1 2 117241. 1486.91 1 0 1 3 28403.9 607.780 6 0 -1 -3 28460.7 644.877 13 0 1 3 26925.3 869.717 2 0 -1 3 27664.1 901.348 1 0 -1 3 29070.7 754.371 15 0 -1 3 27932.5 671.843 6 0 -1 3 28357.9 894.566 2 0 1 3 27486.1 885.187 1 0 1 4 8229.75 373.217 6 0 -1 4 8392.73 566.115 2 0 1 -4 9855.28 516.301 16 0 -1 -4 9101.59 429.115 13 0 -1 4 9040.86 498.298 15 0 -1 4 8662.35 426.012 6 0 -1 -4 9077.24 496.922 16 0 -1 4 7882.19 574.917 1 0 1 4 7785.72 555.666 1 0 1 4 8622.46 567.158 2 0 -1 5 1364.06 189.529 6 0 -1 -5 1383.36 226.509 16 0 1 -5 1240.36 181.945 13 0 -1 5 1119.40 203.518 15 0 -1 5 1617.43 297.234 1 0 1 5 1341.73 258.398 2 0 -1 5 1352.22 268.747 2 0 -1 -5 1575.17 213.629 13 0 1 -5 1391.01 232.455 16 0 1 5 1291.30 266.109 1 0 -1 6 295.810 150.536 2 0 1 6 108.168 102.638 1 0 1 -6 170.459 71.7485 16 0 1 6 287.062 178.653 2 0 1 -6 317.658 111.045 13 0 -1 6 141.538 136.651 1 0 -1 -6 297.244 103.923 13 0 -1 -6 229.821 100.222 16 0 -1 6 196.126 106.289 15 0 1 7 341.730 169.568 2 0 -1 7-42.9959 113.834 1 0 -1 7 109.531 95.5291 2 0 1 7 102.839 103.153 1 0 1 8 1491.98 192.454 4 0 -1 8 1303.76 163.915 7 0 -1 8 1428.02 191.533 4 0 -1 8 1260.56 348.640 2 0 1 8 1479.73 385.445 2 0 1 8 1325.43 169.507 7 0 1 8 1455.88 193.720 3 0 -1 8 1360.52 191.929 3 0 1 9 1380.40 178.757 7 0 -1 9 1320.71 174.036 7 0 1 9 1217.76 180.655 4 0 -1 9 1163.68 176.243 4 0 1 10 43.5229 44.7106 7 0 1 10-20.3611 61.7371 4 0 -1 10-53.4311 70.8054 7 0 -1 10-15.3876 71.8991 4 0 -1 11 320.180 90.6872 4 0 1 11 260.421 71.9795 7 0 1 11 256.404 81.1327 4 0 -1 12 5761.12 294.867 4 0 1 12 5998.16 300.593 4 0 2 0 141496. 1171.50 14 0 -2 0 144944. 1068.65 13 0 -2 0 144651. 1064.35 6 0 -2 1 3714.90 189.913 1 0 -2 1 3520.40 181.022 2 0 2 -1 3970.29 199.736 14 0 -2 -1 3965.87 210.940 16 0 2 1 3655.22 187.538 1 0 2 1 3771.05 165.268 5 0 -2 -1 3652.53 265.458 13 0 -2 1 4003.30 206.627 6 0 2 1 4174.40 196.705 2 0 2 1 3919.20 231.540 14 0 -2 2 187362. 1926.38 1 0 2 2 185948. 1214.30 5 0 2 -2 199621. 1536.20 14 0 -2 -2 186022. 1634.95 16 0 -2 2 182495. 1629.39 6 0 2 2 195074. 1914.25 1 0 -2 2 190484. 1861.05 2 0 2 2 180685. 1833.67 2 0 -2 -3 14287.0 576.450 13 0 2 3 11866.7 589.314 1 0 -2 -3 12057.6 490.026 16 0 2 3 11840.4 401.631 6 0 2 -3 11739.7 439.883 14 0 2 3 12495.3 596.654 2 0 -2 3 11949.1 499.434 15 0 -2 3 12045.9 584.063 2 0 -2 3 11309.1 586.862 1 0 -2 3 12190.9 478.418 6 0 -2 4 59075.2 1499.60 2 0 2 4 56087.2 1505.66 1 0 2 -4 56908.4 1094.65 14 0 2 4 60122.4 1510.47 2 0 -2 -4 60652.8 1263.89 16 0 -2 4 58688.0 1178.74 6 0 2 4 60849.9 1018.39 6 0 -2 4 60410.5 1322.82 15 0 -2 4 56954.9 1528.89 1 0 -2 5 3976.29 392.065 15 0 2 -5 3896.03 383.465 16 0 -2 5 3483.55 429.315 2 0 -2 5 3948.35 343.426 6 0 2 5 3323.76 413.956 1 0 2 -5 3660.71 314.511 14 0 -2 5 3677.12 455.166 1 0 -2 -5 4681.13 455.580 13 0 2 5 4091.58 461.904 2 0 -2 -5 4141.99 377.449 16 0 2 6 20031.0 1149.25 2 0 -2 6 20983.7 1033.96 15 0 -2 -6 13909.9 1024.63 13 0 -2 6 18573.9 1144.21 1 0 2 6 17384.4 1097.28 1 0 2 -6 21586.1 1057.81 16 0 -2 -6 18646.8 907.063 16 0 2 -6 15937.2 762.173 13 0 -2 6 19628.8 1151.08 2 0 2 7 4850.11 638.612 2 0 2 7 5195.58 680.134 1 0 -2 7 5392.02 710.934 1 0 -2 7 5361.24 684.274 2 0 2 8 10.9679 58.6354 7 0 2 8 26.2250 44.6339 3 0 -2 8-10.6936 49.2763 7 0 -2 8 10.6886 45.0571 4 0 -2 8-9.69362 43.0373 3 0 2 8-42.4415 73.4439 4 0 -2 8-62.1153 72.8462 9 0 -2 9 27517.1 868.064 4 0 2 9 28982.0 815.924 7 0 2 9 26110.7 826.560 4 0 2 10 6160.18 392.518 4 0 -2 10 6488.26 412.433 4 0 -2 10 6492.80 361.852 7 0 2 10 6812.67 380.943 7 0 2 11 9644.90 397.775 7 0 -2 11 9508.87 448.144 4 0 2 11 9416.55 439.338 4 0 -2 12 6217.64 304.650 4 0 2 12 6096.88 300.728 4 0 3 0-9.08735 30.5644 5 0 -3 0 3.65058 29.4185 13 0 3 0-17.1214 44.9282 14 0 -3 0-5.88534 29.3285 6 0 -3 1 505.940 87.9090 6 0 3 1 701.318 93.5128 5 0 -3 -1 562.845 95.5644 16 0 -3 1 523.497 68.8000 2 0 3 -1 552.480 101.030 14 0 3 1 562.618 110.749 14 0 -3 1 627.717 97.3416 13 0 3 1 582.115 79.1255 1 0 3 1 549.322 72.8956 2 0 -3 -1 770.467 122.167 13 0 -3 1 558.766 76.4745 1 0 -3 2 14733.0 545.602 1 0 3 2 13923.3 518.892 1 0 3 -2 14928.6 491.444 14 0 -3 2 14585.9 508.536 6 0 3 2 13042.4 492.123 2 0 3 2 14545.2 585.199 14 0 -3 -2 15225.0 528.149 16 0 -3 2 14154.7 504.954 2 0 3 2 14487.6 408.513 5 0 -3 3 52615.5 1224.03 2 0 3 3 50636.6 767.774 5 0 -3 3 52396.7 1098.67 15 0 -3 3 54922.2 1098.72 6 0 -3 3 53525.1 1289.42 1 0 3 3 58163.7 1289.35 2 0 3 -3 55673.6 1032.34 14 0 3 3 52691.2 1248.82 1 0 -3 -3 53254.7 1102.89 16 0 -3 -4 10922.4 564.481 16 0 -3 4 10708.3 540.170 6 0 3 4 10459.7 657.304 1 0 -3 4 10570.0 647.301 2 0 3 4 10003.5 629.847 2 0 -3 4 11090.9 584.691 15 0 3 -4 10749.0 499.849 14 0 -3 4 10363.3 662.534 1 0 3 4 10439.8 432.242 6 0 -3 5 1015.03 248.111 1 0 -3 5 1024.07 192.117 6 0 -3 5 961.830 201.618 15 0 -3 -5 985.620 187.785 16 0 3 5 841.200 215.695 1 0 -3 5 928.940 229.030 2 0 -3 -5 633.037 222.707 13 0 3 -5 951.879 166.062 14 0 3 5 1270.94 259.256 2 0 3 6 5191.91 595.374 2 0 -3 6 5280.49 616.057 2 0 -3 6 5327.00 634.100 1 0 -3 6 5301.11 461.216 6 0 -3 6 6011.58 568.964 15 0 -3 -6 5647.96 513.620 16 0 3 -6 6629.60 592.474 16 0 3 6 5767.91 638.187 1 0 -3 7 566.195 241.747 2 0 -3 7 547.454 203.584 15 0 -3 7 331.655 195.374 1 0 3 7 533.827 223.041 2 0 3 7 695.082 271.059 1 0 3 8 2309.27 485.989 2 0 3 8 2642.73 246.201 7 0 -3 8 2256.00 251.118 3 0 -3 8 2253.21 247.146 4 0 3 8 2024.01 229.969 4 0 3 8 2042.33 234.493 3 0 -3 8 1988.11 197.789 7 0 -3 8 2824.54 573.310 2 0 -3 8 2567.90 227.668 9 0 -3 9 2498.13 266.507 4 0 -3 9 2043.28 208.631 7 0 3 9 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724.701 108.596 4 2 -2 10 890.562 119.203 4 -2 3 12 174.157 46.1075 7 -2 -3 12 184.879 50.3753 7 -2 -3 11 2673.76 221.402 7 -2 3 11 2414.04 193.651 7 -2 3 10 660.735 118.792 7 -2 -3 10 679.816 116.621 9 -2 -3 10 624.562 125.129 7 -2 -3 9 564.014 123.727 7 -2 3 9 475.419 107.564 7 -2 -3 9 437.791 96.7280 9 -2 3 9 384.760 106.505 4 -2 -3 9 422.236 129.687 4 -2 -3 8 655.181 127.860 7 -2 3 8 571.836 119.054 7 -2 -3 8 580.400 115.750 9 -2 3 8 458.113 99.4139 18 -2 -3 8 578.363 144.372 4 -2 3 8 557.137 134.424 4 -2 -3 7 166.798 63.8053 7 -2 3 7 33.2323 48.8360 7 -2 -3 7 197.147 219.440 1 -2 3 7 41.3538 47.5454 18 -2 -3 7 116.085 63.5128 9 -2 3 7 130.132 121.417 1 2 3 -7 81.2294 107.307 13 2 -3 -7-249.997 231.465 13 -2 -3 7 58.3223 40.2326 4 -2 3 7 131.532 69.0900 4 -2 -3 6 497.601 101.381 7 -2 -3 6 163.172 71.4296 18 -2 -3 6 311.573 80.5233 9 2 3 -6 370.923 163.554 13 2 -3 -6 453.669 217.617 13 -2 3 6 431.946 208.555 1 -2 -3 6 261.603 178.278 1 -2 -3 6 197.901 82.8274 4 -2 3 6 95.4987 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67.6640 7 -2 4 7 9.28668 40.0066 18 -2 4 7 625.928 277.342 1 -2 -4 7 147.057 63.9018 9 -2 -4 7 470.900 238.614 1 2 4 -7 160.117 112.623 13 2 -4 -7 126.671 347.201 13 -2 -4 7 146.889 74.2958 4 -2 4 7 182.198 83.0928 4 -2 -4 7 124.176 59.1795 7 -2 4 6 3688.32 626.790 1 -2 -4 6 4274.27 652.477 1 -2 4 6 4283.38 286.891 18 -2 -4 6 4056.42 282.971 9 -2 -4 6 4555.07 543.368 15 2 -4 -6 3121.85 722.846 13 -2 -4 6 4240.58 300.330 7 -2 4 6 3549.06 258.606 7 2 4 -6 3692.90 516.415 13 -2 4 5 16144.2 1160.81 1 -2 -4 5 15910.3 1134.83 1 -2 -4 5 17131.2 1015.18 15 -2 4 4-2.60583 97.8622 1 -2 -4 4 5.04067 115.057 1 2 4 -4 28.3396 82.8277 5 -2 -4 4 290.288 128.546 15 2 -4 -4 168.065 247.227 13 2 4 -3 1688.77 284.576 5 -2 -4 3 1853.01 318.676 15 -2 4 3 1818.89 311.596 14 2 -4 -3 622.188 334.005 13 -2 4 3 1849.49 356.806 1 -2 -4 3 1917.64 349.094 1 2 -4 -2 25203.6 901.340 6 -2 -4 2 24661.3 968.562 16 -2 4 2 26299.0 1163.31 14 -2 4 2 27217.5 1264.58 1 -2 -4 2 24426.2 1184.34 1 2 4 -2 24509.9 1080.51 5 2 -4 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2 4 5 43210.8 1955.21 6 2 -4 5 42796.4 2188.71 2 2 4 5 45359.1 2254.70 2 2 -4 5 50451.0 2092.20 6 2 -4 5 36323.2 949.037 10 2 4 5 42404.1 1099.43 3 2 -4 5 41592.3 1093.66 3 -2 -4 -5 45603.0 2014.75 16 -2 4 -5 48907.8 2282.15 16 -2 4 -5 41788.5 1962.26 14 2 -4 5 42179.5 882.107 8 -2 -4 -5 34275.8 788.109 17 2 4 6 558.651 134.448 4 2 -4 6 615.718 143.305 4 2 4 6 790.136 330.794 2 2 -4 6 496.935 115.146 10 2 -4 6 497.371 239.056 6 2 -4 6 955.073 337.097 2 -2 4 -6 1133.03 338.128 14 2 4 6 537.571 131.055 3 2 -4 6 526.793 136.978 3 2 -4 6 467.137 98.0211 8 2 4 7 25265.5 845.570 3 2 -4 7 26210.8 858.195 3 2 -4 7 24286.7 661.432 8 2 4 7 26921.4 867.731 4 2 -4 7 26491.1 855.650 4 2 4 8 1737.85 211.808 3 2 -4 8 1723.10 211.438 3 2 -4 8 1331.97 141.720 8 2 4 8 1983.78 226.888 4 2 -4 8 1508.87 194.455 4 2 4 9 1669.84 187.028 3 2 -4 9 1859.18 196.449 3 2 4 9 1985.27 199.301 4 2 -4 9 1832.60 192.185 4 2 4 10 5153.88 256.364 4 2 -4 10 4845.88 246.001 4 -2 5 12 77.3166 27.1370 7 -2 5 11 15.1524 27.3854 7 -2 -5 11-27.3214 45.1514 9 -2 -5 11 3.60719 35.1189 7 -2 5 10 495.788 98.1049 7 -2 -5 10 516.282 98.4262 9 -2 -5 10 489.561 104.076 7 2 -5 -9 1827.40 200.709 10 -2 -5 9 2434.36 219.468 9 -2 -5 9 2192.44 224.007 7 -2 5 9 2517.05 228.474 7 -2 -5 8 11561.4 485.663 9 -2 -5 8 11142.5 500.460 7 -2 5 8 10084.9 467.180 7 -2 5 7 17710.4 1466.87 1 -2 -5 7 14937.3 1349.98 1 -2 -5 7 24579.6 703.889 9 -2 5 7 19685.9 622.537 18 2 5 -7 18372.3 1211.29 13 2 -5 -7 9938.03 1547.65 13 -2 -5 7 21851.7 695.293 7 -2 5 7 20096.3 648.755 7 -2 5 6 681.845 116.087 7 -2 5 6 1048.96 323.465 1 -2 -5 6 534.907 254.531 1 -2 -5 6 1123.52 290.466 15 -2 5 6 994.830 141.345 18 -2 -5 6 1054.84 143.403 9 2 5 -6 704.444 237.937 13 -2 -5 6 1054.96 155.386 7 -2 5 6 814.656 134.098 12 -2 5 5 8316.30 848.247 1 -2 -5 5 8959.67 883.822 1 2 5 -5 7665.37 679.535 5 -2 -5 5 8916.86 762.824 15 -2 5 4 37488.6 1688.27 1 -2 -5 4 37259.1 1666.19 1 2 5 -4 38283.3 1467.72 5 -2 -5 4 41236.8 1587.21 15 2 5 -3 3154.12 417.127 5 -2 -5 3 3058.82 426.557 15 -2 5 3 3277.05 435.328 14 2 -5 -3 1550.48 532.859 13 -2 5 3 2769.89 432.862 1 -2 -5 3 2489.31 407.392 1 -2 5 2 1207.65 274.095 1 -2 -5 2 1036.41 261.139 1 2 -5 -2 876.915 175.462 6 -2 -5 2 692.501 170.089 16 2 5 -2 641.994 184.491 5 -2 5 2 1545.56 309.004 14 2 -5 -2 269.907 291.592 13 2 -5 -1 1812.35 274.296 6 -2 5 1 1716.45 324.611 1 -2 -5 1 1801.65 342.633 1 -2 5 1 1750.23 318.705 14 -2 -5 1 2068.54 327.549 16 2 -5 -1 2303.13 373.611 13 2 5 -1 1867.94 308.074 5 2 -5 0 9.55372 79.6988 6 -2 -5 0 82.0379 81.6909 16 -2 5 0 80.7486 118.884 14 2 -5 0 55.9589 93.9745 13 2 -5 1 33565.9 1308.99 6 -2 -5 -1 31272.3 1350.72 16 2 5 1 31629.1 1333.82 5 -2 5 -1 33273.8 1443.06 14 2 -5 2 3982.72 483.814 6 2 -5 2 4008.26 565.238 2 2 5 2 3824.68 546.674 2 -2 -5 -2 4040.69 507.959 16 2 5 2 4111.39 503.290 5 -2 5 -2 4290.06 538.381 14 2 5 3 3264.41 491.433 6 2 -5 3 2722.89 424.780 6 2 -5 3 2484.67 471.019 2 2 5 3 3162.85 526.746 2 -2 -5 -3 2697.75 440.906 16 -2 5 -3 3079.55 500.180 16 2 5 3 3006.26 451.763 5 -2 5 -3 2869.23 461.201 14 2 5 4-18.9417 131.241 6 2 -5 4 35.2928 43.6732 10 2 -5 4 165.833 113.859 6 -2 -5 -4 323.598 169.011 16 2 -5 4-83.7078 109.308 2 2 5 4-111.770 140.277 2 -2 5 -4-97.4772 99.1545 16 2 5 4 15.4915 44.6767 3 2 -5 4-99.8408 60.4080 3 -2 5 -4-245.089 153.751 14 2 -5 4-36.2585 52.9225 8 -2 -5 -4-25.3664 34.3782 17 2 5 5-50.4676 48.9539 4 2 -5 5 17.3754 40.8777 4 2 5 5 69.1782 189.389 6 2 -5 5-5.90641 47.2279 10 2 -5 5 43.4539 82.9872 6 2 -5 5 408.744 215.540 2 -2 -5 -5-7.95606 45.7994 17 -2 -5 -5 49.2015 201.526 16 -2 5 -5-634.964 282.115 16 2 5 5-86.6440 60.5568 3 2 -5 5 0.17170 56.2735 3 -2 5 -5-360.316 201.274 14 2 -5 5 4.29942 38.1987 8 2 5 5 71.5390 169.742 2 2 5 6 4936.53 373.597 3 2 -5 6 4832.07 378.205 3 2 -5 6 4753.25 375.078 4 2 -5 6 4989.45 307.157 8 2 5 6 5333.84 388.103 4 2 5 7 4079.33 333.289 3 2 -5 7 4407.53 349.172 3 2 -5 7 3759.83 260.488 8 2 5 7 4047.35 332.059 4 2 -5 7 4375.79 347.197 4 2 5 8 3630.83 291.317 3 2 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12 -2 6 6 992.754 142.103 7 -2 -6 5 373.632 87.4821 9 2 6 -5 368.514 124.785 5 -2 -6 5 285.268 156.092 15 2 -6 -5-37.0912 468.298 13 -2 6 5-25.3931 95.3067 1 -2 6 5 346.931 79.4001 18 -2 6 5 269.248 80.3558 12 -2 -6 5 521.384 109.152 7 -2 -6 5 515.507 211.790 1 2 6 -4 555.297 185.226 5 -2 -6 4 788.281 221.297 15 -2 6 4 666.654 242.247 14 -2 6 4 997.102 271.512 1 2 -6 -4 658.552 450.106 13 -2 -6 4 986.457 275.689 1 2 6 -3 118.127 83.9863 5 -2 -6 3 42.7284 79.2265 15 -2 6 3 62.1789 76.2626 1 -2 -6 3 67.5524 106.782 1 -2 6 3 67.2491 111.274 14 2 -6 -3 43.6371 283.866 13 2 6 -2 1458.20 302.418 5 -2 -6 2 1259.15 288.161 1 -2 -6 2 1511.07 289.304 16 -2 6 2 1212.89 274.938 1 -2 6 2 1635.91 332.656 14 2 -6 -2 1667.29 371.001 13 -2 6 1 995.354 257.773 1 -2 -6 1 1472.82 319.126 1 2 -6 -1 1525.76 262.524 6 2 6 -1 1612.07 303.454 5 -2 -6 1 1395.91 287.786 16 -2 6 1 1442.32 314.498 14 2 -6 -1 1843.13 333.867 13 2 -6 0 3722.58 429.974 6 2 6 0 3383.53 442.651 5 -2 -6 0 4113.78 500.870 16 -2 6 0 2643.27 431.579 1 -2 -6 0 2667.90 433.359 1 -2 6 0 3668.16 490.361 14 2 -6 0 3506.26 409.503 13 2 -6 1 44144.9 1558.71 6 -2 -6 -1 49044.8 1793.88 16 2 6 1 46798.0 1691.85 5 -2 6 -1 46334.0 1774.86 14 2 -6 2 1221.52 279.720 6 2 6 2 1215.94 312.719 2 -2 -6 -2 1115.38 279.558 16 2 6 2 1130.80 283.243 5 2 -6 2 684.400 236.540 2 -2 6 -2 1081.81 295.130 14 2 -6 3 2732.16 436.852 6 2 -6 3 2780.93 503.589 2 2 6 3 2663.51 487.336 2 -2 -6 -3 2925.39 485.220 16 2 6 3 2917.15 452.477 5 -2 6 -3 2872.93 498.587 16 2 -6 3 2402.96 205.192 8 -2 6 -3 2869.19 489.013 14 2 6 4 391.449 193.762 6 2 -6 4 370.639 93.9055 10 2 -6 4 767.381 262.472 6 -2 -6 -4 541.089 99.1497 17 2 -6 4 466.708 232.249 2 2 6 4 339.816 185.955 2 -2 -6 -4 546.990 213.642 16 -2 6 -4 777.479 277.636 16 2 -6 4 685.390 117.062 8 2 -6 4 471.981 109.004 3 -2 6 -4 900.391 281.712 14 2 6 5 1128.00 340.209 6 2 -6 5 1049.26 176.932 3 2 6 5 1329.52 377.557 2 -2 -6 -5 1068.83 140.643 17 2 6 5 1204.49 182.428 3 -2 6 -5 990.772 330.108 16 2 -6 5 1270.40 159.525 8 2 -6 5 1327.05 358.359 6 -2 6 -5 760.809 331.795 14 -2 -6 -5 1004.28 321.951 16 2 6 5 1085.02 173.490 4 2 -6 5 1155.73 187.254 4 2 6 6 88.7965 53.8282 4 2 -6 6 174.667 73.2630 4 2 -6 6 46.7138 35.8980 3 2 -6 6 28.7175 36.5901 8 2 6 7 14261.3 590.842 3 2 -6 7 14908.7 627.245 3 2 -6 7 15647.4 524.760 8 2 6 7 15711.4 618.826 4 2 -6 7 15754.8 635.662 4 2 6 8-26.8064 61.4230 4 2 -6 8 86.6446 63.9837 4 2 6 8 45.3329 43.5121 3 2 -6 8 7.58828 45.9825 3 2 -6 8 1.69372 24.8524 8 2 6 9 136.747 51.1620 4 2 -6 9 25.6615 29.7123 4 -2 -6 -9 73.2254 43.1322 11 2 -6 9 120.198 48.9341 3 -2 -6 -10 2337.83 145.912 11 -2 7 11 1232.55 110.900 7 -2 -7 10 18131.8 519.358 9 -2 -7 10 16735.9 532.128 7 -2 7 10 16813.5 485.870 7 -2 7 9 182.284 62.2683 7 2 -7 -9 126.958 58.4443 10 -2 -7 9 216.257 77.1063 9 -2 -7 9 155.476 76.5751 7 -2 -7 8 1118.58 158.137 9 -2 -7 8 901.527 146.340 7 -2 7 8 1166.72 153.380 7 -2 7 7 318.935 78.9522 7 -2 7 7 234.314 76.0554 18 -2 -7 7 186.111 72.3928 9 -2 7 7 229.856 81.0939 12 -2 -7 7 246.200 83.8029 7 -2 7 6 1137.64 151.376 18 -2 -7 6 1168.73 163.860 9 -2 -7 6 1222.00 315.127 15 -2 -7 6 1074.85 160.268 7 2 -7 -6 737.560 406.070 13 -2 7 6 1250.78 164.366 12 -2 7 5 2990.30 232.553 18 -2 -7 5 3339.42 264.244 9 -2 -7 5 2404.07 453.850 15 2 7 -5 2900.91 474.616 5 -2 -7 5 2937.81 250.712 7 2 -7 -5 3842.80 757.856 13 -2 7 5 3065.38 254.022 12 -2 -7 4 5387.31 320.332 9 2 -7 -4 4572.13 326.778 10 -2 7 4 5234.49 302.367 18 -2 -7 4 5289.72 630.362 15 -2 7 4 5499.60 680.509 14 2 -7 -4 6456.88 806.464 13 -2 -7 4 4380.59 299.689 7 2 7 -4 5535.29 632.490 5 -2 7 3 390.653 153.212 1 2 7 -3 581.023 214.138 5 -2 -7 3 293.676 161.131 15 -2 7 3 381.641 186.540 14 2 -7 -3 575.189 252.852 13 -2 7 2 683.001 202.847 1 -2 -7 2 673.408 220.868 16 2 7 -2 809.421 225.202 5 -2 -7 2 516.138 199.969 15 -2 7 2 750.581 256.209 14 2 -7 -2 745.813 239.944 13 2 -7 -1 5399.34 508.240 6 2 7 -1 4920.58 556.626 5 -2 -7 1 5563.36 611.759 16 -2 7 1 4795.19 585.263 14 -2 7 1 3940.99 494.687 1 2 -7 -1 5009.80 547.750 13 2 -7 0 21217.9 1067.91 6 -2 -7 0 24636.4 1292.63 16 -2 7 0 18589.5 1101.39 1 -2 7 0 21009.8 1229.29 14 2 -7 0 22353.4 1093.63 13 2 7 0 21268.5 1151.72 5 2 -7 1-25.0683 47.6646 6 2 7 1-14.1361 86.1554 5 -2 -7 -1 21.4688 57.7799 16 -2 7 -1-23.1323 83.0066 14 2 -7 2 42398.1 1660.57 6 -2 -7 -2 43734.0 1797.87 16 2 7 2 42255.3 1735.95 5 -2 7 -2 41032.0 1802.63 14 2 -7 3 3363.05 479.436 6 -2 -7 -3 2628.87 214.107 17 -2 -7 -3 3266.79 520.905 16 2 7 3 2956.97 481.960 5 2 -7 3 3104.77 237.389 8 -2 7 -3 2870.84 500.622 14 2 7 3 2772.93 252.268 12 2 7 4 1030.48 320.418 6 2 -7 4 1787.20 385.104 6 -2 -7 -4 1463.09 166.746 17 -2 -7 -4 1537.72 385.303 16 -2 7 -4 2074.00 457.134 16 2 -7 4 1496.90 169.075 8 -2 7 -4 1994.19 424.167 14 2 7 4 1298.23 169.005 12 -2 -7 -5 1259.36 151.684 17 2 -7 5 1700.71 182.735 8 2 -7 6 1485.06 170.225 8 2 -7 7 8.03236 37.9574 8 -2 -7 -8 2903.47 236.305 11 2 -7 8 2749.46 193.786 8 -2 -7 -9 131.547 52.7863 11 -2 8 11 5178.60 200.554 7 2 -8 -10 992.623 117.616 10 -2 -8 10 1358.78 141.798 9 -2 8 10 1222.70 123.204 7 2 -8 -9 4906.69 312.398 10 -2 -8 9 5540.47 305.859 9 -2 8 9 5009.65 281.315 7 -2 -8 8 1505.03 174.878 9 2 -8 -8 1386.71 189.282 10 -2 -8 8 1231.15 169.999 7 -2 8 8 1340.79 162.691 7 -2 -8 7 6864.79 381.676 9 -2 -8 7 5840.69 359.252 7 -2 8 7 6159.78 360.028 12 -2 8 7 5863.36 340.572 7 -2 8 7 5471.23 317.270 18 -2 8 6 1638.46 181.132 18 -2 -8 6 1759.23 201.148 9 -2 -8 6 1331.96 332.353 15 -2 -8 6 1340.51 172.435 7 -2 8 6 1667.02 191.660 12 -2 -8 5 1497.68 179.412 9 -2 8 5 1273.11 154.649 18 2 8 -5 709.557 238.916 5 -2 -8 5 1054.86 302.355 15 2 -8 -5 1190.02 409.450 13 -2 8 5 1311.87 166.679 12 -2 8 4 1864.79 185.273 18 2 -8 -4 1834.83 209.938 10 -2 -8 4 1650.51 179.425 9 -2 -8 4 2085.80 416.572 15 2 8 -4 1894.67 394.567 5 -2 8 4 2102.59 460.709 14 2 -8 -4 2102.21 447.717 13 -2 8 4 1478.29 169.509 12 2 8 -3 366.939 185.130 5 -2 -8 3 175.085 157.958 15 2 -8 -3 167.965 60.6755 10 -2 8 3 238.303 69.5867 18 -2 -8 3 191.044 62.3886 17 -2 8 3 439.854 203.446 14 2 -8 -3 292.937 180.478 13 -2 -8 2 9988.51 896.889 15 2 8 -2 8566.35 780.157 5 -2 8 2 8471.07 832.078 14 2 -8 -2 8751.95 778.703 13 2 -8 -1 15196.6 896.711 6 2 8 -1 16518.7 1061.38 5 -2 -8 1 19052.0 1214.09 16 -2 8 1 16965.8 1148.77 14 2 -8 -1 17930.6 1065.95 13 2 -8 0 2683.47 397.844 6 2 8 0 2735.96 435.225 5 -2 -8 0 3132.07 491.240 16 -2 8 0 3239.60 512.401 14 2 -8 0 2902.34 419.129 13 2 -8 1 4108.77 522.595 6 -2 -8 -1 3239.68 233.922 17 -2 -8 -1 3856.07 550.094 16 2 8 1 3870.98 532.023 5 -2 8 -1 3863.17 560.460 14 2 8 1 3800.91 290.366 12 2 -8 2 214.318 69.7921 11 -2 -8 -2 514.601 108.625 11 2 -8 2 675.223 219.554 6 -2 -8 -2 556.076 219.770 16 2 8 2 591.069 240.268 5 -2 8 -2 789.300 256.544 14 2 -8 2 395.120 91.3683 8 -2 -8 -2 307.651 76.8766 17 2 8 2 539.455 122.773 12 2 -8 2 226.359 87.2577 10 -2 -8 -3 2284.81 233.569 11 2 -8 3 2199.95 409.061 6 -2 -8 -3 2064.30 195.418 17 -2 -8 -3 2239.87 429.384 16 2 -8 3 1976.85 195.540 8 2 8 3 1990.93 404.630 5 -2 8 -3 1854.61 408.818 14 2 8 3 1882.73 214.826 12 -2 -8 -4 384.882 106.141 11 -2 -8 -4 306.199 81.3243 17 2 8 4 162.847 146.953 6 2 -8 4-41.6284 82.9732 6 -2 -8 -4 268.817 178.091 16 -2 8 -4 210.213 170.340 16 -2 8 -4-119.780 110.963 14 2 -8 4 360.695 83.4195 8 2 8 4 373.078 93.8524 12 -2 -8 -5 13414.8 559.621 11 -2 -8 -5 10782.4 438.232 17 2 -8 5 13041.8 500.129 8 2 8 5 11609.7 494.645 12 -2 -8 -6 106.840 66.3055 11 2 -8 6 86.6436 46.2645 8 -2 -8 -7 601.887 118.383 11 2 -8 7 610.061 106.247 8 -2 -8 -8 803.037 122.304 11 2 -8 8 911.833 108.418 8 -2 -8 -9 1209.05 119.695 11 2 -9 -10 1793.57 150.337 10 -2 -9 10 1572.69 148.106 9 -2 9 10 1781.91 136.980 7 2 -9 -9 4495.63 289.585 10 -2 -9 9 5165.72 291.322 9 -2 9 9 4488.09 250.841 7 2 -9 -8 17716.6 639.655 10 -2 9 8 16833.6 532.111 7 -2 9 7 7542.10 361.296 18 -2 9 7 8096.19 405.992 12 -2 9 7 7570.44 375.239 7 -2 9 6 132.971 66.1362 18 -2 -9 6 352.332 95.9551 9 -2 9 6 287.511 83.6606 12 2 -9 -5 5059.37 362.934 10 -2 9 5 4954.71 300.137 18 -2 -9 5 5201.06 334.695 9 2 9 -5 4477.09 630.953 5 -2 -9 5 4234.89 646.456 15 2 -9 -5 4446.15 646.042 13 -2 9 5 5028.18 327.553 12 2 -9 -4-46.7522 65.7155 10 -2 9 4 3.76433 37.0145 18 -2 -9 4 30.9999 29.7026 9 -2 -9 4 89.3277 121.404 15 -2 9 4 175.420 152.090 14 -2 9 4-24.8912 30.1747 12 2 -9 -3 489.804 120.116 10 -2 -9 3 418.043 92.9397 17 -2 9 3 441.784 91.9446 18 -2 -9 3 409.406 91.1568 9 2 9 -3 331.454 197.186 5 -2 -9 3 393.742 186.591 15 -2 9 3 573.591 268.276 14 2 -9 -3 554.889 211.687 13 -2 -9 2 276.853 75.7742 17 2 -9 -2 309.647 94.8233 10 -2 9 2 292.525 81.1584 18 2 9 -2 460.315 191.778 5 -2 -9 2 20.3848 90.9306 15 -2 9 2 464.513 220.976 14 2 -9 -2 429.973 193.480 13 -2 -9 1 1220.71 151.356 17 2 -9 -1 1038.33 160.435 10 -2 9 1 1187.08 153.726 18 -2 -9 1 1528.89 366.041 16 2 9 -1 1350.61 318.014 5 -2 -9 1 1665.41 377.018 15 -2 9 1 1587.43 375.722 14 2 -9 -1 1110.29 290.637 13 2 9 0 40.8411 44.0717 12 -2 -9 0 196.695 71.0669 11 2 -9 0-92.8319 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238.119 11 2 -9 5 2359.25 213.810 8 2 9 5 2475.75 231.663 12 -2 -9 -6 1129.74 159.045 11 2 -9 6 994.389 136.357 8 -2 -9 -7 542.007 107.120 11 2 -9 7 533.164 91.5955 8 -2 -9 -8 127.190 48.2047 11 2 -9 8 146.046 42.6523 8 -2 -9 -9 9341.48 294.597 11 2 -10 -10 9333.52 310.430 10 -2 10 10 6987.65 232.528 7 2 -10 -9 1057.94 135.745 10 -2 -10 9 695.635 105.605 9 -2 10 9 830.999 99.1352 7 2 -10 -8 1299.46 168.457 10 -2 -10 8 1150.45 137.308 9 -2 10 8 1226.73 137.049 7 2 -10 -7 2744.80 264.634 10 -2 -10 7 2426.84 212.899 9 -2 -10 7 2017.97 193.883 8 -2 10 7 2659.03 230.320 12 -2 10 7 2119.88 185.521 18 2 -10 -6 477.701 123.417 10 -2 10 6 368.299 86.7361 18 -2 -10 6 512.022 110.490 9 -2 10 6 401.454 99.5227 12 2 -10 -5 798.248 155.712 10 -2 -10 5 709.969 122.510 9 -2 10 5 608.122 105.729 18 -2 10 5 684.837 121.460 12 2 -10 -4 4495.63 343.266 10 -2 10 4 4710.10 307.566 18 -2 -10 4 3508.70 267.600 9 2 10 -4 3770.50 603.802 5 -2 -10 4 2463.35 555.240 15 -2 10 4 2698.88 564.171 14 2 -10 -4 3514.17 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78.7735 17 -4 -7 -1 223.052 60.6700 9 4 -7 1 316.665 63.7105 8 4 -7 2 203.448 64.3510 10 -4 -7 -2 278.017 63.3423 17 -4 7 -2 221.522 58.8973 17 -4 -7 -2 65.1970 36.3180 9 4 -7 2 251.562 57.1311 8 4 -7 3 2657.62 192.717 10 -4 -7 -3 3157.76 188.913 17 -4 7 -3 2890.49 183.030 17 4 -7 3 3192.14 179.094 8 -4 -7 -4 3555.06 171.136 17 -4 7 -4 3204.72 170.120 17 4 -7 4 3756.07 172.260 8 4 8 -7 56.1391 29.7742 12 -4 8 7 119.462 34.4410 18 -4 -8 7 49.5487 30.7714 9 4 -8 -6 1081.67 123.536 10 -4 8 6 1185.18 114.209 18 -4 -8 6 1138.15 115.997 9 4 -8 -5 985.067 130.127 10 -4 8 5 1165.96 120.053 18 -4 -8 5 1037.58 121.782 9 4 -8 -4 8737.48 394.659 10 -4 8 4 10030.2 362.634 18 -4 -8 4 9333.53 374.645 9 4 -8 -3 2942.79 235.233 10 -4 8 3 3257.94 211.918 18 -4 -8 3 3272.23 222.009 9 4 8 -3 2528.33 205.901 12 4 -8 -2 872.268 133.772 10 -4 8 2 916.897 111.043 18 -4 -8 2 854.799 114.974 17 -4 -8 2 857.922 113.349 9 4 8 -2 733.893 111.845 12 4 -8 -1 9773.93 424.082 10 -4 -8 1 10323.8 388.414 17 -4 -8 1 10596.9 375.264 9 4 -8 0 4600.71 287.104 10 -4 -8 0 4962.15 265.328 17 -4 -8 0 4849.19 244.269 9 -4 8 0 3980.58 229.708 17 4 -8 1 2775.44 217.641 10 -4 -8 -1 2772.28 192.351 17 -4 -8 -1 2381.65 159.203 9 -4 8 -1 2608.19 187.656 17 4 -8 1 2456.10 160.179 8 4 -8 2 378.852 79.1658 10 -4 -8 -2 396.295 74.2582 17 -4 8 -2 229.011 57.3149 17 4 -8 2 327.947 59.2499 8 -4 -8 -3 5196.10 224.706 17 -4 8 -3 4936.93 222.066 17 4 -8 3 5052.10 206.569 8 -4 8 -4 771.912 77.5461 17 4 -8 4 912.089 76.4896 8 4 9 -7 207.025 46.2162 12 -4 9 7 311.929 48.4500 18 4 -9 -6 2215.50 161.049 10 -4 9 6 2467.20 149.627 18 -4 -9 6 1760.32 127.562 9 4 9 -6 1772.73 141.315 12 4 9 -5 210.485 59.8549 12 4 -9 -5 300.817 69.9005 10 -4 9 5 340.964 64.4815 18 -4 -9 5 257.135 55.8104 9 4 -9 -4 4544.72 270.674 10 -4 -9 4 3929.98 213.914 9 4 9 -4 4087.48 238.932 12 4 -9 -3 5267.37 294.989 10 -4 9 3 5750.44 263.097 18 -4 -9 3 4661.91 235.394 9 4 9 -3 4365.43 255.528 12 4 -9 -2 6504.52 329.381 10 -4 9 2 6520.22 271.973 18 -4 -9 2 6195.95 265.506 9 4 9 -2 6146.18 297.072 12 -4 -9 1 3780.58 207.160 9 4 9 -1 4055.65 232.655 12 4 -9 0 2305.38 193.737 10 -4 -9 0 2523.95 179.678 17 -4 9 0 1871.24 146.806 17 4 -9 1 1433.25 147.178 10 -4 -9 -1 1476.75 132.803 17 -4 9 -1 1378.69 126.968 17 4 -9 2 36.5863 31.8138 10 -4 9 -2-8.58864 25.5841 17 4 -9 2 2.38348 16.9077 8 -4 -9 -3 354.192 55.0606 17 -4 9 -3 337.469 54.3713 17 4 -9 3 329.305 47.8546 8 4 -10 -6 6081.39 231.039 10 -4 10 6 6988.58 222.537 18 4 -10 -5 360.808 68.2349 10 -4 10 5 401.928 61.9164 18 4 10 -5 395.274 70.1336 12 4 -10 -4 3542.29 219.827 10 -4 10 4 3981.46 200.487 18 4 10 -4 3373.78 199.795 12 4 -10 -3 758.461 108.630 10 -4 10 3 741.670 89.8365 18 4 10 -3 608.528 94.0967 12 4 -10 -2 10.0793 34.9457 10 -4 10 2-4.53004 27.7861 18 4 10 -2-49.3757 36.8150 12 4 -10 -1 35.6325 36.3787 10 4 10 -1-51.2937 39.0035 12 4 -10 0 107.513 44.3168 10 -4 -10 0 146.534 46.9698 17 -4 10 0 130.478 33.5747 17 4 10 0 9.95617 27.9088 12 4 -10 1 1046.29 113.742 10 -4 10 -1 1044.97 97.5369 17 -4 10 -2 385.919 56.9970 17 4 -11 -5 229.659 48.2714 10 -4 11 5 278.294 46.4336 18 4 11 -5 224.812 47.1376 12 4 -11 -4-2.19259 22.4054 10 -4 11 4 39.8995 27.6402 18 4 11 -4 23.6181 22.0584 12 4 -11 -3 1493.42 134.395 10 -4 11 3 1746.15 122.034 18 4 11 -3 1428.10 122.036 12 4 -11 -2 2680.64 182.455 10 -4 11 2 2439.21 136.428 18 4 11 -2 2525.17 160.786 12 4 -11 -1 173.221 50.9352 10 4 11 -1 130.398 40.5480 12 4 -11 0 111.014 40.5366 10 4 11 0 44.4118 22.6091 12 4 -12 -3 2311.60 140.346 10 4 12 -3 1653.51 114.422 12 4 -12 -2-20.5352 21.0413 10 4 12 -2-4.30568 18.3712 12 5 0 -4 16.2480 22.1376 3 -5 0 3-2.50797 15.6887 9 5 0 -3 20.1282 25.0186 3 -5 0 2 523.948 65.6237 9 5 0 -2 669.183 90.2269 3 -5 0 1-4.21173 22.5358 9 5 0 -1 14.8829 22.0662 3 5 0 0 15079.1 379.649 3 -5 0 0 15133.5 322.943 9 5 1 -4-20.8980 23.2570 3 5 -1 -4 108.202 39.0738 3 5 1 -3 2979.46 179.220 3 5 -1 -3 2895.99 180.532 3 -5 1 2 53.1139 22.0968 9 -5 -1 2 54.5984 29.3415 9 5 1 -2 57.3363 34.4300 3 5 -1 -2 61.1525 32.8439 3 -5 1 1 24.0213 16.6262 9 -5 -1 1 54.5321 27.9353 9 5 1 -1 53.5530 27.9120 3 5 -1 -1 11.3206 24.9069 3 -5 -1 0 64.8801 24.0804 9 5 1 0 58.3303 27.6636 3 5 -1 0 42.1558 26.6841 3 -5 -2 4-8.75669 21.0542 9 5 -2 -4 78.4926 33.0830 3 5 -2 -3 585.042 82.0715 3 -5 -2 3 474.355 64.5035 9 -5 -2 2 20.4784 21.2006 9 5 -2 -2 48.9294 30.3375 3 5 -2 -1 413.011 68.5213 3 -5 -2 1 429.615 60.8791 9 5 2 -1 353.388 62.3273 3 -5 -2 0 96.8432 28.2921 9 -5 -3 3 73.0810 29.4828 9 -5 -3 2 432.852 60.7864 9 5 -3 -2 307.734 55.4926 3 -5 -3 1 67.8912 27.3673 9 -5 -4 2-14.7934 21.4378 9 0 0 0 0.00 0.00 0 TITL RH074 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 4.076729 15.807339 10.354880 90.0000 99.7864 90.0000 ZERR 4.00 0.000255 0.000976 0.000682 0.0000 0.0064 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 40.00 40.00 8.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 15794 _olex2_exptl_crystal_mounting_method 'mounted on a nylon loop' _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.463 _oxdiff_exptl_absorpt_empirical_full_min 0.706 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1044(3) 0.45390(6) 0.85096(10) 0.0254(3) Uani 1 1 d . . . . . N1 N -0.0685(3) 0.54502(7) 0.68488(12) 0.0214(3) Uani 1 1 d . . . . . C1 C 0.0976(3) 0.53318(8) 0.79890(14) 0.0190(3) Uani 1 1 d . . . . . C2 C -0.0980(4) 0.40125(9) 0.75344(13) 0.0226(4) Uani 1 1 d . . . . . H2A H -0.2879 0.3765 0.7885 0.027 Uiso 1 1 calc R . . . . H2B H 0.0358 0.3550 0.7242 0.027 Uiso 1 1 calc R . . . . C3 C -0.2191(4) 0.46273(9) 0.64072(14) 0.0217(4) Uani 1 1 d . . . . . H3A H -0.1444 0.4441 0.5592 0.026 Uiso 1 1 calc R . . . . H3B H -0.4651 0.4666 0.6244 0.026 Uiso 1 1 calc R . . . . C4 C 0.2887(4) 0.59658(9) 0.88724(14) 0.0226(4) Uani 1 1 d . . . . . H4A H 0.5113 0.5731 0.9220 0.027 Uiso 1 1 calc R . . . . H4B H 0.1729 0.6067 0.9625 0.027 Uiso 1 1 calc R . . . . C5 C 0.3314(4) 0.68072(9) 0.82017(14) 0.0226(4) Uani 1 1 d . . . . . H5A H 0.4507 0.6712 0.7458 0.027 Uiso 1 1 calc R . . . . H5B H 0.1096 0.7045 0.7849 0.027 Uiso 1 1 calc R . . . . C6 C 0.5185(4) 0.74144(9) 0.91179(14) 0.0231(4) Uani 1 1 d . . . . . C7 C 0.6693(4) 0.78980(9) 0.98751(15) 0.0254(4) Uani 1 1 d . . . . . H7 H 0.7898 0.8284 1.0480 0.030 Uiso 1 1 calc R . . . . 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 O1 0.0337(6) 0.0203(5) 0.0193(6) 0.0032(4) -0.0041(4) -0.0041(4) N1 0.0249(6) 0.0207(6) 0.0173(6) 0.0000(4) -0.0001(5) 0.0003(4) C1 0.0206(7) 0.0191(7) 0.0176(7) 0.0019(5) 0.0039(5) 0.0012(5) C2 0.0274(7) 0.0208(7) 0.0185(7) -0.0016(5) 0.0012(6) -0.0031(5) C3 0.0235(7) 0.0227(7) 0.0182(7) -0.0016(5) 0.0016(5) -0.0014(5) C4 0.0252(7) 0.0241(7) 0.0173(7) 0.0009(5) 0.0004(5) -0.0031(5) C5 0.0265(7) 0.0216(7) 0.0189(7) -0.0008(5) 0.0015(5) -0.0013(5) C6 0.0252(7) 0.0225(7) 0.0218(7) 0.0031(6) 0.0042(6) 0.0010(5) C7 0.0279(8) 0.0252(7) 0.0223(7) -0.0005(5) 0.0022(6) -0.0033(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 -7 -4 0.0689 0 -6 5 0.0752 -2 5 3 0.0482 -2 2 6 0.0395 -1 8 4 0.0203 0 2 -7 0.0916 -1 10 -1 0.0550 -1 1 7 0.0469 2 -1 -6 0.0569 2 -3 -4 0.0572 2 6 -3 0.0423 1 4 5 0.0561 0 -8 -4 0.0816 0 -10 -2 0.0837 -3 -1 3 0.0623 3 1 -3 0.0491 -1 -7 -3 0.0974 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C2 106.32(10) . . ? C1 N1 C3 106.60(11) . . ? O1 C1 C4 113.81(12) . . ? N1 C1 O1 118.33(12) . . ? N1 C1 C4 127.85(13) . . ? O1 C2 C3 103.73(11) . . ? N1 C3 C2 105.02(11) . . ? C1 C4 C5 113.38(11) . . ? C6 C5 C4 111.28(11) . . ? C7 C6 C5 178.99(15) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.3627(16) . ? O1 C2 1.4525(16) . ? N1 C1 1.2713(19) . ? N1 C3 1.4775(18) . ? C1 C4 1.4850(19) . ? C2 C3 1.5345(19) . ? C4 C5 1.5241(19) . ? C5 C6 1.4687(19) . ? C6 C7 1.189(2) . ? loop_ _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 1.0013 -7.0008 -4.0020 -0.8039 0.3654 -0.3481 0.0010 -5.9919 4.9902 -0.3048 0.1535 0.8889 -2.0016 4.9976 2.9993 0.9183 0.0884 0.2539 -2.0011 2.0023 5.9940 0.7752 0.1416 0.7694 -1.0014 8.0006 4.0030 0.8702 -0.4302 0.3184 -0.0005 1.9903 -6.9925 0.0024 0.2001 -1.0540 -1.0019 9.9935 -0.9911 0.9098 -0.3243 -0.4515 -1.0004 1.0064 6.9938 0.4620 -0.1176 0.9530 2.0010 -1.0026 -5.9930 -0.7089 -0.2064 -0.7992 2.0013 -2.9994 -3.9965 -0.8043 -0.1710 -0.4555 2.0002 5.9994 -2.9886 -0.1891 -0.8016 -0.5814 1.0002 4.0079 5.0015 0.0926 -0.7719 0.6029 0.0009 -8.0030 -4.0046 -0.6047 0.7072 -0.3301 0.0012 -9.9999 -2.0081 -0.7001 0.7426 0.0136 -3.0014 -1.0033 2.9919 0.7861 0.7544 0.4209 3.0014 1.0033 -2.9919 -0.7861 -0.7544 -0.4209 -0.9998 -7.0045 -3.0060 -0.2543 0.8722 -0.2295