#------------------------------------------------------------------------------ #$Date: 2020-02-14 02:29:05 +0200 (Fri, 14 Feb 2020) $ #$Revision: 248140 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/79/4037924.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_4037924 loop_ _publ_author_name 'Nikahd, Maryam' 'Mikusek, Jiri' 'Yu, Li-Juan' 'Coote, Michelle L.' 'Banwell, Martin G.' 'Ma, Chenxi' 'Gardiner, Michael G.' _publ_section_title ; Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products. ; _journal_name_full 'The Journal of organic chemistry' _journal_paper_doi 10.1021/acs.joc.9b03438 _journal_year 2020 _chemical_formula_moiety 'C8 H7 N O2' _chemical_formula_sum 'C8 H7 N O2' _chemical_formula_weight 149.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-05-30 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 77.401(8) _cell_angle_beta 85.073(8) _cell_angle_gamma 78.699(9) _cell_formula_units_Z 2 _cell_length_a 6.5474(7) _cell_length_b 7.2418(7) _cell_length_c 7.6043(7) _cell_measurement_reflns_used 1089 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 73.4400 _cell_measurement_theta_min 5.9530 _cell_volume 344.70(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _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 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1297 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _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 -104.00 -20.00 1.00 2.42 -- -37.08 -57.00 0.00 84 2 \w -21.00 64.00 1.00 2.42 -- 37.08 -77.00 90.00 85 3 \w 18.00 106.00 1.00 2.42 -- 37.08 38.00 -60.00 88 4 \w -32.00 106.00 1.00 2.42 -- 37.08 0.00 90.00 138 5 \w 27.00 90.00 1.00 2.42 -- 37.08-125.00 30.00 63 6 \w 27.00 90.00 1.00 2.42 -- 37.08-125.00-150.00 63 7 \w 27.00 90.00 1.00 2.42 -- 37.08-125.00-120.00 63 8 \w 44.00 131.00 1.00 9.68 -- 111.00 -64.00 150.00 87 9 \w 41.00 136.00 1.00 9.68 -- 111.00 -25.00 150.00 95 10 \w 42.00 106.00 1.00 9.68 -- 111.00 -92.00 120.00 64 11 \w 41.00 109.00 1.00 9.68 -- 111.00-111.00 60.00 68 12 \w 138.00 164.00 1.00 9.68 -- 111.00 38.00-150.00 26 13 \w 42.00 68.00 1.00 9.68 -- 111.00 -38.00 30.00 26 14 \w 50.00 80.00 1.00 9.68 -- 111.00-111.00-120.00 30 15 \w 70.00 106.00 1.00 9.68 -- 111.00 -92.00 60.00 36 16 \w 95.00 120.00 1.00 9.68 -- 111.00 38.00-150.00 25 17 \w 98.00 177.00 1.00 9.68 -- 111.00 50.00-180.00 79 18 \w 63.00 102.00 1.00 9.68 -- 111.00 178.00 150.00 39 19 \w 84.00 109.00 1.00 9.68 -- 111.00-111.00-120.00 25 20 \w 110.00 170.00 1.00 9.68 -- 111.00 77.00 120.00 60 21 \w 45.00 71.00 1.00 9.68 -- 111.00 -92.00 90.00 26 22 \w 78.00 108.00 1.00 9.68 -- 111.00-111.00 -60.00 30 23 \w 101.00 165.00 1.00 9.68 -- 111.00 64.00-120.00 64 24 \w 133.00 176.00 1.00 9.68 -- 111.00 77.00 90.00 43 25 \w 62.00 124.00 1.00 9.68 -- 111.00 -64.00 120.00 62 26 \w 64.00 98.00 1.00 9.68 -- 111.00 178.00-150.00 34 27 \w 125.00 169.00 1.00 9.68 -- 111.00 77.00 150.00 44 28 \w 80.00 105.00 1.00 9.68 -- 111.00 -92.00 150.00 25 29 \w 106.00 132.00 1.00 9.68 -- 111.00 178.00-150.00 26 30 \w 92.00 146.00 1.00 9.68 -- 111.00 178.00 90.00 54 31 \w 73.00 129.00 1.00 9.68 -- 111.00 -38.00 30.00 56 32 \w 96.00 130.00 1.00 9.68 -- 111.00 -64.00-120.00 34 33 \w 43.00 69.00 1.00 9.68 -- 111.00 -38.00 90.00 26 34 \w 42.00 76.00 1.00 9.68 -- 111.00-111.00 -30.00 34 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0615159000 _diffrn_orient_matrix_UB_12 -0.1931251000 _diffrn_orient_matrix_UB_13 -0.0062115000 _diffrn_orient_matrix_UB_21 -0.2156005000 _diffrn_orient_matrix_UB_22 0.0653183000 _diffrn_orient_matrix_UB_23 0.0874875000 _diffrn_orient_matrix_UB_31 -0.0861567000 _diffrn_orient_matrix_UB_32 0.0870873000 _diffrn_orient_matrix_UB_33 -0.1883832000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_unetI/netI 0.0414 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2994 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.827 _diffrn_reflns_theta_min 5.969 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.873 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96708 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.437 _exptl_crystal_description needle _exptl_crystal_F_000 156 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.044 _exptl_crystal_size_min 0.035 _refine_diff_density_max 0.479 _refine_diff_density_min -0.207 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 1378 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0450 _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^)+(0.0572P)^2^+0.0903P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1118 _refine_ls_wR_factor_ref 0.1211 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1124 _reflns_number_total 1378 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo9b03438_si_002.cif _cod_data_source_block mn-27c4scaled _cod_database_code 4037924 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula c8h7n1o2 _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 98.43 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C7(H7) 2.b Idealised Me refined as rotating group: C2(H2A,H2B,H2C) 2.c Idealised tetrahedral OH refined as rotating group: O2(H2) ; _shelx_res_file ; TITL MN-27c4scaled in P-1 #2 mn-27c4scaled.res created by SHELXL-2016/6 at 11:04:37 on 30-May-2019 REM reset to P-1 #2 CELL 1.54184 6.5474 7.2418 7.6043 77.401 85.073 78.699 ZERR 2 0.0007 0.0007 0.0007 0.008 0.008 0.009 LATT 1 SFAC C H N O UNIT 16 14 2 4 L.S. 4 PLAN 20 BOND fmap 2 acta OMIT 5 -1 7 OMIT 4 0 8 OMIT 6 0 1 OMIT 0 3 1 OMIT -2 -1 1 REM REM REM WGHT 0.057200 0.090300 FVAR 0.99953 O1 4 0.745233 0.031516 0.164283 11.00000 0.02497 0.02315 = 0.02989 -0.00811 0.00412 -0.00432 O2 4 0.277665 0.550022 0.383580 11.00000 0.03106 0.02501 = 0.04586 -0.01381 0.00481 -0.00631 AFIX 147 H2 2 0.366219 0.614967 0.340249 11.00000 -1.50000 AFIX 0 N1 3 0.517704 -0.171852 0.228816 11.00000 0.03114 0.02063 = 0.02281 -0.00601 0.00012 -0.00489 C1 1 0.701606 -0.146973 0.166198 11.00000 0.03123 0.02181 = 0.02077 -0.00514 -0.00088 -0.00222 C2 1 0.872334 -0.286443 0.100729 11.00000 0.03426 0.02722 = 0.03264 -0.00854 0.00232 0.00153 AFIX 137 H2A 2 0.965874 -0.217968 0.019694 11.00000 -1.50000 H2B 2 0.814653 -0.365063 0.038669 11.00000 -1.50000 H2C 2 0.947006 -0.366592 0.201439 11.00000 -1.50000 AFIX 0 C3 1 0.423981 0.003979 0.276179 11.00000 0.02817 0.01915 = 0.02082 -0.00456 -0.00109 -0.00433 C4 1 0.228779 0.064856 0.353102 11.00000 0.02642 0.02400 = 0.02702 -0.00500 0.00300 -0.00899 AFIX 43 H4 2 0.130800 -0.015564 0.381093 11.00000 -1.20000 AFIX 0 C5 1 0.185281 0.249194 0.386587 11.00000 0.02385 0.02534 = 0.02550 -0.00624 0.00258 -0.00456 AFIX 43 H5 2 0.055997 0.293037 0.438465 11.00000 -1.20000 AFIX 0 C6 1 0.333188 0.372008 0.343586 11.00000 0.02763 0.02030 = 0.02601 -0.00675 -0.00136 -0.00316 C7 1 0.529110 0.312818 0.265393 11.00000 0.02577 0.02136 = 0.03152 -0.00603 0.00125 -0.00800 AFIX 43 H7 2 0.627802 0.392417 0.235766 11.00000 -1.20000 AFIX 0 C8 1 0.565964 0.128167 0.235204 11.00000 0.02279 0.02326 = 0.02122 -0.00426 0.00127 -0.00391 HKLF 4 REM MN-27c4scaled in P-1 #2 REM R1 = 0.0450 for 1124 Fo > 4sig(Fo) and 0.0564 for all 1378 data REM 102 parameters refined using 0 restraints END WGHT 0.0572 0.0903 REM Highest difference peak 0.479, deepest hole -0.207, 1-sigma level 0.050 Q1 1 0.6426 0.4375 0.2225 11.00000 0.05 0.48 Q2 1 0.4954 0.0693 0.2588 11.00000 0.05 0.23 Q3 1 0.3260 0.0413 0.3031 11.00000 0.05 0.22 Q4 1 0.7734 -0.2199 0.1351 11.00000 0.05 0.19 Q5 1 0.4309 0.3404 0.2753 11.00000 0.05 0.18 Q6 1 1.0442 -0.2986 0.1826 11.00000 0.05 0.18 Q7 1 0.2105 0.1716 0.3410 11.00000 0.05 0.17 Q8 1 0.5359 0.2341 0.2663 11.00000 0.05 0.16 Q9 1 0.2548 0.3075 0.3646 11.00000 0.05 0.16 Q10 1 0.1473 -0.1202 0.3919 11.00000 0.05 0.13 Q11 1 0.0420 0.0073 0.3424 11.00000 0.05 0.12 Q12 1 0.2859 -0.1312 0.4643 11.00000 0.05 0.12 Q13 1 0.1878 0.5563 0.2473 11.00000 0.05 0.11 Q14 1 1.1052 -0.1242 0.1231 11.00000 0.05 0.11 Q15 1 0.6129 -0.1820 0.2187 11.00000 0.05 0.11 Q16 1 0.4947 -0.1369 0.0268 11.00000 0.05 0.11 Q17 1 0.5299 -0.2993 0.2553 11.00000 0.05 0.11 Q18 1 0.9273 0.0594 0.2164 11.00000 0.05 0.11 Q19 1 0.8544 -0.4085 0.2601 11.00000 0.05 0.11 Q20 1 0.6736 -0.3074 0.3093 11.00000 0.05 0.11 ; _shelx_res_checksum 9053 _shelx_hkl_file ; 0 0 1 86.09 2.76 0 0 -1 89.49 3.27 0 0 -1 93.15 3.34 0 0 1 91.20 2.26 0 0 -1 90.91 3.33 0 0 -2 2344.78 30.31 0 0 2 2357.34 24.32 0 0 2 2385.38 27.65 0 0 -2 2387.16 30.03 0 0 -2 2361.13 30.61 0 0 -3 13.12 2.32 0 0 -3 14.84 2.47 0 0 3 13.05 2.03 0 0 -3 13.10 2.40 0 0 4 99.31 6.25 0 0 -4 104.97 7.32 0 0 -4 97.70 7.46 0 0 -4 102.46 7.55 0 0 -5 84.06 7.98 0 0 -5 88.80 7.68 0 0 -6 1.82 1.29 0 0 -6 2.54 1.04 0 0 -6 1.68 0.91 0 0 -6 1.96 1.00 0 0 -6 1.79 1.06 0 0 -7 13.45 2.05 0 0 -7 13.37 2.21 0 0 -7 10.39 1.93 0 0 -8 44.97 3.23 0 0 -9 6.49 0.98 0 1 -8 0.07 0.93 0 1 -8 0.01 0.79 0 1 -7 0.77 1.02 0 1 -6 25.47 2.70 0 1 -6 24.33 2.53 0 1 -6 26.80 2.80 0 1 -6 26.74 2.50 0 1 -6 21.92 2.64 0 1 -6 25.83 2.50 0 1 -5 3.47 1.88 0 1 -5 2.23 2.08 0 -1 4 110.12 6.96 0 1 -4 113.28 8.67 0 1 -4 102.47 8.05 0 1 -4 108.93 7.78 0 1 -3 369.74 12.47 0 1 -3 358.19 13.38 0 1 -3 363.30 13.25 0 1 -2 2393.06 34.08 0 1 -2 2418.79 32.52 0 1 -2 2419.56 25.06 0 1 -2 2392.01 34.05 0 1 -1 491.30 7.95 0 1 0 568.39 9.13 0 1 0 547.91 10.07 0 1 0 576.63 9.06 0 1 1 52.28 2.66 0 1 1 54.50 1.45 0 1 1 51.08 2.74 0 1 2 30.48 2.58 0 1 2 34.60 2.63 0 -1 -3 157.86 7.82 0 1 3 162.88 6.25 0 1 3 154.04 6.00 0 1 3 160.90 6.75 0 -1 -4 7.44 2.15 0 1 4 6.06 1.58 0 -1 -5 2.89 1.67 0 -1 -6 3.81 1.38 0 -1 -7 14.91 1.99 0 -1 -7 16.61 2.55 0 -1 -7 18.13 2.28 0 -1 -8 3.53 1.14 0 -1 -8 2.43 1.13 0 -1 -8 3.91 1.31 0 -1 -9 18.12 1.70 0 2 -8 5.28 1.13 0 2 -7 -0.42 0.91 0 2 -7 0.70 0.76 0 2 -7 2.46 1.30 0 2 -6 55.10 3.83 0 2 -6 62.12 4.41 0 2 -6 58.20 4.06 0 2 -6 61.52 3.89 0 2 -5 -0.38 1.56 0 2 -4 12.06 3.11 0 2 -4 13.58 3.42 0 2 -3 110.02 8.19 0 2 -3 113.00 8.32 0 2 -2 62.29 5.36 0 2 -2 55.78 5.24 0 2 -2 65.29 3.63 0 2 -1 112.17 6.25 0 2 -1 109.40 4.97 0 2 0 15.60 2.37 0 2 0 14.63 2.01 0 2 0 16.93 2.10 0 2 1 26.80 1.97 0 2 1 21.02 2.74 0 2 2 8.64 1.80 0 2 2 9.13 1.74 0 2 2 10.70 2.11 0 2 3 77.19 5.19 0 2 3 79.54 5.52 0 2 3 78.95 5.32 0 2 4 49.44 4.44 0 2 4 52.26 4.73 0 -2 -4 47.24 5.29 0 -2 -5 18.86 3.75 0 -2 -6 32.69 3.07 0 -2 -6 37.80 3.45 0 -2 -6 37.53 2.90 0 -2 -7 41.29 3.10 0 -2 -7 38.14 3.60 0 -2 -8 2.48 1.34 0 -2 -8 1.55 0.89 0 -2 -9 6.85 1.13 0 3 -8 22.54 1.57 0 3 -7 33.56 2.62 0 3 -7 30.33 2.14 0 3 -6 0.60 0.82 0 3 -6 0.06 0.74 0 3 -6 -0.07 0.99 0 3 -6 0.30 0.89 0 3 -6 -0.49 0.89 0 3 -5 102.29 5.23 0 3 -5 112.52 5.84 0 3 -5 100.67 4.84 0 3 -5 106.46 5.26 0 3 -4 0.13 1.54 0 3 -4 0.44 1.38 0 3 -3 3.91 1.87 0 3 -3 1.21 1.67 0 3 -2 67.42 6.66 0 3 -2 73.84 6.78 0 3 -1 53.13 4.32 0 3 0 102.01 6.27 0 3 0 100.80 6.33 0 3 1 63.57 5.80 0 3 1 65.84 4.14 0 3 1 56.21 5.01 0 3 2 269.86 11.10 0 3 2 294.48 12.57 0 3 3 206.84 10.21 0 3 3 214.46 9.99 0 3 4 72.10 6.23 0 3 4 73.41 6.77 0 3 4 69.39 6.26 0 -3 -5 101.52 9.29 0 -3 -6 37.92 3.44 0 -3 -7 3.10 1.21 0 -3 -7 4.18 1.63 0 -3 -8 28.47 2.62 0 -3 -8 31.36 3.00 0 -3 -9 15.55 1.61 0 4 -7 10.93 1.30 0 4 -7 13.90 1.39 0 4 -6 1.59 0.78 0 4 -6 0.55 0.80 0 4 -6 0.91 0.84 0 4 -6 0.54 0.70 0 4 -6 1.37 0.82 0 4 -5 19.04 2.32 0 4 -5 15.84 2.05 0 4 -5 17.14 2.27 0 4 -5 16.15 2.33 0 4 -4 70.29 4.54 0 4 -4 65.29 4.05 0 4 -4 74.84 4.32 0 4 -4 64.52 4.23 0 4 -3 7.16 3.89 0 4 -3 8.75 3.31 0 4 -2 -0.59 1.46 0 4 -2 -0.07 1.35 0 4 -1 400.08 14.60 0 4 0 9.30 2.38 0 4 1 654.44 19.90 0 4 2 201.96 11.32 0 4 3 30.95 4.67 0 4 4 0.72 0.95 0 -4 -5 6.45 1.63 0 -4 -5 4.92 3.17 0 -4 -6 78.17 5.13 0 -4 -7 33.91 3.26 0 -4 -7 32.63 3.22 0 -4 -8 0.66 0.72 0 -4 -8 2.68 1.04 0 -4 -9 96.03 3.38 0 5 -6 12.50 1.23 0 5 -6 12.95 1.38 0 5 -6 11.44 1.17 0 5 -5 8.36 1.43 0 5 -5 8.21 1.45 0 5 -5 7.45 1.38 0 5 -5 9.00 1.49 0 5 -4 24.10 2.40 0 5 -4 20.13 2.26 0 5 -4 25.02 2.60 0 5 -4 22.28 2.55 0 5 -3 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38.42 2.94 0 7 2 110.78 5.00 0 7 2 116.70 4.77 0 7 3 10.19 1.51 0 -7 -3 11.84 2.02 0 -7 -4 1.49 1.13 0 -7 -5 0.27 0.70 0 -7 -5 0.35 0.78 0 -7 -6 2.64 0.87 0 -7 -6 1.71 0.70 0 -7 -7 1.27 0.60 0 8 -2 4.26 0.72 0 8 -1 2.77 0.62 0 8 0 0.38 0.49 0 -8 -1 0.39 0.61 0 8 1 1.00 0.57 0 8 1 0.21 0.60 0 8 2 1.99 0.66 0 -8 -2 2.72 0.98 0 8 2 3.40 0.89 0 -8 -3 0.16 0.65 0 8 3 0.54 0.46 0 -8 -4 1.87 0.74 0 -8 -5 0.40 0.52 1 -8 -4 6.59 1.02 -1 8 3 2.24 0.61 1 -8 -3 2.41 0.90 1 -8 -2 0.41 0.60 -1 8 2 0.72 0.53 -1 8 2 1.69 0.62 -1 8 1 1.44 0.60 -1 8 1 0.41 0.49 1 -8 -1 0.98 0.68 -1 8 0 0.45 0.47 -1 8 0 1.00 0.56 -1 8 -1 0.63 0.38 -1 8 -1 0.14 0.30 1 -7 -6 9.19 1.26 1 -7 -6 7.65 0.97 1 -7 -5 0.80 0.69 1 -7 -5 1.86 0.90 1 -7 -4 6.56 1.19 1 -7 -4 5.66 1.35 -1 7 3 0.38 0.50 1 -7 -3 0.30 0.79 -1 7 2 2.88 1.10 -1 7 2 2.47 0.89 -1 7 1 11.17 1.58 -1 7 1 13.54 1.88 -1 7 0 94.15 4.42 -1 7 0 101.56 4.60 -1 7 -1 68.84 3.60 -1 7 -1 67.24 3.48 -1 7 -2 54.74 2.65 -1 7 -2 56.62 2.95 -1 7 -3 -0.64 0.49 -1 7 -3 0.09 0.47 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-6 0.81 0.55 -6 0 -6 -0.02 0.49 -6 -1 5 22.38 1.84 6 1 -5 25.04 1.92 6 1 -4 1.01 0.71 -6 -1 4 6.22 1.63 6 1 -3 -0.26 0.64 -6 -1 3 0.03 0.66 -6 -1 3 0.58 0.83 6 1 -2 0.44 0.69 -6 -1 2 0.10 0.86 -6 -1 2 0.74 0.92 -6 -1 1 59.09 4.01 -6 -1 1 59.74 4.36 -6 -1 1 61.95 4.08 -6 -1 0 84.62 5.00 -6 -1 0 87.28 5.19 -6 -1 -1 1.70 3.50 -6 -1 -1 0.67 0.99 -6 -1 -1 -0.30 0.95 -6 -1 -2 166.31 7.27 -6 -1 -2 167.23 6.70 -6 -1 -3 101.19 10.82 -6 -1 -3 88.52 4.24 -6 -1 -4 0.73 0.73 -6 -1 -5 24.48 2.10 -6 -1 -6 7.70 1.07 -6 -1 -6 10.70 1.23 6 2 -5 1.01 0.56 -6 -2 5 3.27 0.71 6 2 -4 7.64 1.32 -6 -2 4 9.22 1.48 6 2 -3 0.46 0.58 -6 -2 3 0.23 0.70 -6 -2 3 1.40 1.02 -6 -2 2 41.78 3.51 -6 -2 2 46.62 3.39 6 2 -2 39.72 3.10 -6 -2 1 181.03 7.07 -6 -2 1 194.56 7.86 -6 -2 1 189.03 6.96 -6 -2 0 90.92 5.23 -6 -2 0 92.17 5.42 -6 -2 -1 298.85 17.10 -6 -2 -1 266.17 9.27 -6 -2 -1 274.67 9.22 -6 -2 -2 -0.01 2.95 -6 -2 -2 -0.07 0.96 -6 -2 -2 0.33 0.80 -6 -2 -2 0.92 0.76 -6 -2 -3 10.28 4.51 -6 -2 -3 13.02 2.11 -6 -2 -3 13.08 1.71 -6 -2 -4 5.31 4.80 -6 -2 -4 3.29 1.06 -6 -2 -5 0.83 0.85 -6 -2 -6 10.77 1.36 6 3 -5 -0.34 0.30 -6 -3 5 -0.18 0.28 -6 -3 4 21.24 1.93 6 3 -4 25.42 2.06 -6 -3 3 28.34 2.52 6 3 -3 31.87 2.61 6 3 -2 2.02 0.94 6 3 -1 25.82 2.50 -6 -3 1 31.61 3.05 -6 -3 0 32.76 3.13 -6 -3 -1 2.50 2.85 -6 -3 -1 2.71 1.23 -6 -3 -2 35.25 6.53 -6 -3 -2 36.43 3.51 -6 -3 -2 43.69 3.38 -6 -3 -2 36.20 3.12 -6 -3 -3 2.42 3.77 -6 -3 -3 2.75 1.30 -6 -3 -3 2.75 1.15 -6 -3 -3 1.09 0.80 -6 -3 -4 15.69 2.05 -6 -3 -4 12.52 1.69 -6 -3 -5 0.48 0.64 -6 -3 -6 0.73 0.71 6 4 -4 0.17 0.40 -6 -4 4 0.23 0.34 6 4 -3 -0.28 0.47 -6 -4 3 -0.31 0.51 6 4 -2 53.24 3.36 6 4 -1 17.76 2.05 -6 -4 1 20.72 2.28 -6 -4 0 60.06 7.76 -6 -4 0 43.28 3.56 -6 -4 -1 1.87 2.90 -6 -4 -1 10.34 1.96 -6 -4 -2 41.11 6.55 -6 -4 -2 49.92 3.85 -6 -4 -2 50.08 3.60 -6 -4 -3 0.23 2.91 -6 -4 -3 1.89 1.00 -6 -4 -3 -0.11 0.94 -6 -4 -4 18.43 2.04 -6 -4 -4 18.64 2.07 -6 -4 -4 18.81 2.29 -6 -4 -5 3.78 0.97 -6 -4 -6 11.22 1.24 6 5 -3 -0.31 0.41 -6 -5 3 -0.01 0.38 6 5 -2 0.11 0.48 6 5 -1 4.94 1.04 -6 -5 1 3.06 0.98 -6 -5 0 34.96 2.94 -6 -5 -1 23.16 2.54 -6 -5 -2 5.10 1.46 -6 -5 -2 2.75 0.97 -6 -5 -3 -0.16 0.66 -6 -5 -3 1.30 0.94 -6 -5 -4 67.13 3.49 -6 -5 -4 56.98 3.21 -6 -5 -4 62.34 3.86 -6 -5 -5 21.89 1.82 -6 -5 -5 23.24 2.19 -6 -5 -6 27.10 1.58 6 6 -2 -0.12 0.29 6 6 -1 1.76 0.58 -6 -6 1 1.46 0.62 6 6 0 -0.34 0.42 -6 -6 0 0.08 0.64 -6 -6 -1 10.51 1.60 -6 -6 -2 14.38 1.84 -6 -6 -2 13.73 1.59 -6 -6 -3 31.14 2.43 -6 -6 -3 29.21 2.36 -6 -6 -4 12.10 1.48 -6 -6 -4 9.43 1.15 -6 -6 -5 0.51 0.47 -6 -6 -5 0.73 0.47 -6 -7 -1 9.62 1.14 -6 -7 -2 5.10 0.91 -6 -7 -3 1.59 0.57 -7 3 0 0.69 0.37 -7 2 3 21.01 1.45 -7 2 2 0.63 0.51 -7 2 1 2.57 0.70 -7 2 1 2.13 0.70 -7 2 0 9.86 1.12 -7 2 0 9.50 1.32 -7 2 0 9.78 1.22 -7 2 -1 6.41 1.00 -7 2 -1 5.91 0.99 -7 2 -2 51.52 2.44 -7 2 -2 44.39 2.02 -7 1 3 5.54 0.94 -7 1 2 2.97 0.74 -7 1 2 2.14 0.76 -7 1 1 0.65 0.64 -7 1 1 1.68 0.71 -7 1 0 8.96 1.41 -7 1 0 10.55 1.40 -7 1 -1 0.81 0.71 -7 1 -2 17.97 1.82 -7 1 -2 19.77 1.75 -7 1 -3 26.72 2.02 -7 1 -3 26.09 1.65 -7 1 -4 1.32 0.46 -7 0 4 0.28 0.40 -7 0 3 4.96 0.96 -7 0 2 -0.12 2.13 -7 0 2 0.20 0.44 -7 0 2 0.37 0.55 -7 0 1 -0.26 2.13 -7 0 1 2.79 0.92 -7 0 0 2.67 3.15 -7 0 0 18.00 1.78 -7 0 -1 2.46 2.11 -7 0 -2 2.25 2.54 -7 0 -2 2.68 0.90 -7 0 -3 48.01 2.92 -7 0 -3 46.51 2.56 -7 0 -4 0.11 0.49 -7 0 -4 -1.53 0.80 -7 -1 4 9.24 1.01 -7 -1 3 37.03 2.34 7 1 -3 36.12 2.03 -7 -1 2 -0.30 2.52 -7 -1 2 0.37 0.57 -7 -1 1 5.04 3.03 -7 -1 1 5.97 1.41 -7 -1 1 6.33 1.22 -7 -1 0 1.01 2.36 -7 -1 -1 18.31 4.46 -7 -1 -2 48.34 6.75 -7 -1 -3 1.05 2.70 -7 -1 -4 78.23 3.28 -7 -1 -5 45.50 2.21 7 2 -3 1.29 0.52 -7 -2 3 2.06 0.64 -7 -2 2 7.22 1.27 -7 -2 2 9.89 1.29 -7 -2 1 0.35 2.39 -7 -2 1 0.36 0.71 -7 -2 0 5.59 1.29 -7 -2 0 4.33 1.12 -7 -2 -1 88.01 4.77 -7 -2 -1 91.28 4.73 -7 -2 -2 17.09 4.74 -7 -2 -3 183.72 12.66 -7 -2 -4 0.17 0.52 -7 -2 -5 8.48 0.91 7 3 -3 0.89 0.41 -7 -3 3 0.18 1.65 -7 -3 3 1.32 0.47 -7 -3 2 40.91 5.38 -7 -3 2 42.93 2.75 -7 -3 1 0.46 2.45 -7 -3 1 2.37 0.78 -7 -3 1 0.69 0.76 -7 -3 0 7.50 4.02 -7 -3 0 5.93 1.24 -7 -3 0 7.28 1.43 -7 -3 -1 3.43 3.29 -7 -3 -1 6.04 1.33 -7 -3 -1 7.49 1.46 -7 -3 -2 28.50 5.47 -7 -3 -2 25.59 2.52 -7 -3 -2 25.23 2.27 -7 -3 -3 4.61 3.12 -7 -3 -3 3.96 1.10 -7 -3 -3 2.56 0.73 -7 -3 -4 26.83 1.86 -7 -3 -5 -0.10 0.48 7 4 -2 1.30 0.46 -7 -4 2 0.05 1.69 -7 -4 2 0.43 0.43 -7 -4 1 0.56 2.01 -7 -4 1 0.52 0.48 -7 -4 1 1.36 0.76 -7 -4 0 20.19 3.84 -7 -4 0 26.83 2.28 -7 -4 0 28.51 2.56 -7 -4 -1 11.42 1.66 -7 -4 -1 12.21 1.65 -7 -4 -2 22.84 4.19 -7 -4 -2 20.86 2.16 -7 -4 -2 18.58 1.78 -7 -4 -2 16.49 1.52 -7 -4 -3 8.08 2.81 -7 -4 -3 4.37 1.02 -7 -4 -3 5.47 0.93 -7 -4 -4 25.21 1.75 -7 -4 -5 -0.49 0.45 -7 -5 1 1.48 0.59 -7 -5 0 1.54 0.66 -7 -5 0 2.51 0.81 -7 -5 -1 0.17 0.54 -7 -5 -1 -0.08 0.46 -7 -5 -2 6.75 1.19 -7 -5 -2 5.58 0.84 -7 -5 -3 13.70 1.43 -7 -5 -3 11.59 1.15 -7 -5 -4 0.67 0.40 -7 -6 -2 -0.47 0.37 -8 -1 0 0.25 0.33 -8 -1 -1 7.56 0.93 -8 -1 -2 1.56 0.48 -8 -2 0 1.55 2.08 -8 -2 -1 0.86 1.92 -8 -2 -2 0.24 0.29 -8 -3 0 34.16 3.66 -8 -3 -1 3.55 2.37 -8 -3 -2 7.22 2.36 0 0 0 0.00 0.00 TITL MN-27c4scaled in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 6.547420 7.241828 7.604319 77.4012 85.0734 78.6994 ZERR 2.00 0.000739 0.000668 0.000678 0.0077 0.0083 0.0088 LATT 1 SFAC C H N O UNIT 16.00 14.00 2.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 39483 _ins_header ; TITL MN-27c4scaled in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 6.547420 7.241828 7.604319 77.4012 85.0734 78.6994 ZERR 2.00 0.000739 0.000668 0.000678 0.0077 0.0083 0.0088 LATT 1 SFAC C H N O UNIT 16.00 14.00 2.00 4.00 TREF HKLF 4 END ; _olex2_date_sample_data_collection 2019-05-29 _olex2_date_sample_submission 2019-05-29 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder with oil' _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 ; _oxdiff_exptl_absorpt_empirical_full_max 3.344 _oxdiff_exptl_absorpt_empirical_full_min 0.761 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.7452(2) 0.03152(18) 0.16428(17) 0.0259(3) Uani 1 1 d . . . . . O2 O 0.2777(2) 0.55002(19) 0.3836(2) 0.0332(3) Uani 1 1 d . . . . . H2 H 0.366219 0.614967 0.340249 0.050 Uiso 1 1 calc GR . . . . N1 N 0.5177(2) -0.1719(2) 0.22882(19) 0.0247(3) Uani 1 1 d . . . . . C1 C 0.7016(3) -0.1470(3) 0.1662(2) 0.0249(4) Uani 1 1 d . . . . . C2 C 0.8723(3) -0.2864(3) 0.1007(3) 0.0322(4) Uani 1 1 d . . . . . H2A H 0.965874 -0.217968 0.019694 0.048 Uiso 1 1 calc GR . . . . H2B H 0.814653 -0.365063 0.038669 0.048 Uiso 1 1 calc GR . . . . H2C H 0.947006 -0.366592 0.201439 0.048 Uiso 1 1 calc GR . . . . C3 C 0.4240(3) 0.0040(2) 0.2762(2) 0.0226(4) Uani 1 1 d . . . . . C4 C 0.2288(3) 0.0649(3) 0.3531(2) 0.0255(4) Uani 1 1 d . . . . . H4 H 0.130800 -0.015564 0.381093 0.031 Uiso 1 1 calc R . . . . C5 C 0.1853(3) 0.2492(3) 0.3866(2) 0.0250(4) Uani 1 1 d . . . . . H5 H 0.055997 0.293037 0.438465 0.030 Uiso 1 1 calc R . . . . C6 C 0.3332(3) 0.3720(2) 0.3436(2) 0.0245(4) Uani 1 1 d . . . . . C7 C 0.5291(3) 0.3128(3) 0.2654(2) 0.0258(4) Uani 1 1 d . . . . . H7 H 0.627802 0.392417 0.235766 0.031 Uiso 1 1 calc R . . . . C8 C 0.5660(3) 0.1282(2) 0.2352(2) 0.0226(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0250(6) 0.0232(6) 0.0299(6) -0.0081(5) 0.0041(5) -0.0043(5) O2 0.0311(7) 0.0250(7) 0.0459(8) -0.0138(6) 0.0048(6) -0.0063(5) N1 0.0311(8) 0.0206(7) 0.0228(7) -0.0060(5) 0.0001(6) -0.0049(6) C1 0.0312(9) 0.0218(8) 0.0208(8) -0.0051(6) -0.0009(6) -0.0022(7) C2 0.0343(10) 0.0272(9) 0.0326(9) -0.0085(7) 0.0023(7) 0.0015(7) C3 0.0282(9) 0.0192(8) 0.0208(8) -0.0046(6) -0.0011(6) -0.0043(6) C4 0.0264(9) 0.0240(9) 0.0270(8) -0.0050(6) 0.0030(7) -0.0090(6) C5 0.0238(9) 0.0253(9) 0.0255(8) -0.0062(6) 0.0026(6) -0.0046(7) C6 0.0276(9) 0.0203(8) 0.0260(8) -0.0067(6) -0.0014(7) -0.0032(6) C7 0.0258(9) 0.0214(8) 0.0315(9) -0.0060(6) 0.0013(7) -0.0080(7) C8 0.0228(8) 0.0233(8) 0.0212(8) -0.0043(6) 0.0013(6) -0.0039(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' 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 -4 0 0 0.0222 4 0 0 0.0222 0 -1 5 0.0568 0 1 -5 0.0568 1 5 0 0.0175 -1 -5 0 0.0175 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 C8 104.33(13) . . ? C1 N1 C3 104.63(15) . . ? O1 C1 C2 116.31(16) . . ? N1 C1 O1 115.11(15) . . ? N1 C1 C2 128.56(17) . . ? C4 C3 N1 132.03(16) . . ? C8 C3 N1 108.36(15) . . ? C8 C3 C4 119.60(16) . . ? C5 C4 C3 117.72(16) . . ? C4 C5 C6 121.32(16) . . ? O2 C6 C5 117.21(16) . . ? O2 C6 C7 121.35(16) . . ? C7 C6 C5 121.44(16) . . ? C8 C7 C6 115.26(16) . . ? O1 C8 C3 107.57(15) . . ? O1 C8 C7 127.76(16) . . ? C7 C8 C3 124.65(16) . . ? 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 1.374(2) . ? O1 C8 1.376(2) . ? O2 C6 1.362(2) . ? N1 C1 1.288(2) . ? N1 C3 1.408(2) . ? C1 C2 1.483(2) . ? C3 C4 1.390(2) . ? C3 C8 1.388(2) . ? C4 C5 1.384(3) . ? C5 C6 1.411(2) . ? C6 C7 1.396(2) . ? C7 C8 1.377(3) . ? 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 -3.9946 0.0096 0.0044 0.2439 0.8623 0.3442 3.9946 -0.0096 -0.0044 -0.2439 -0.8623 -0.3442 -0.0146 -1.0042 4.9859 0.1639 0.3738 -1.0255 0.0146 1.0042 -4.9859 -0.1639 -0.3738 1.0255 1.0084 5.0088 0.0081 -1.0294 0.1105 0.3478 -1.0084 -5.0088 -0.0081 1.0294 -0.1105 -0.3478 loop_ _hkl_oxdiff_h _hkl_oxdiff_k _hkl_oxdiff_l _hkl_oxdiff_f2 _hkl_oxdiff_sig _hkl_oxdiff_ba 0 0 1 8609.83 276.025 3 0 0 -1 8949.70 326.752 5 0 0 -1 9315.98 333.845 7 0 0 1 9120.53 225.809 1 0 0 -1 9092.27 332.685 6 0 0 -2 234501. 3030.98 6 0 0 2 235757. 2432.40 1 0 0 2 238562. 2765.67 3 0 0 -2 238740. 3003.53 5 0 0 -2 236136. 3061.17 7 0 0 -3 1312.62 232.237 7 0 0 -3 1483.73 247.100 5 0 0 3 1304.70 203.265 3 0 0 -3 1310.10 240.481 6 0 0 4 9931.80 625.512 3 0 0 -4 10498.1 731.758 5 0 0 -4 9770.92 745.812 7 0 0 -4 10247.4 755.222 6 0 0 -5 8406.41 797.653 7 0 0 -5 8880.54 767.676 5 0 0 -6 181.697 128.521 34 0 0 -6 254.188 104.288 28 0 0 -6 168.060 91.4264 30 0 0 -6 196.291 100.196 10 0 0 -6 178.929 106.178 14 0 0 -7 1344.83 204.645 30 0 0 -7 1337.11 220.525 34 0 0 -7 1038.68 192.939 19 0 0 -8 4497.36 323.411 19 0 0 -9 649.170 98.3105 22 0 1 -8 7.12784 93.1807 19 0 1 -8 0.70360 78.5760 22 0 1 -7 76.5362 101.657 28 0 1 -6 2546.76 270.303 34 0 1 -6 2432.85 253.163 28 0 1 -6 2680.22 279.827 30 0 1 -6 2673.97 250.221 8 0 1 -6 2192.64 264.219 14 0 1 -6 2583.35 249.937 10 0 1 -5 347.252 187.750 6 0 1 -5 222.982 208.389 7 0 -1 4 11013.0 695.725 3 0 1 -4 11329.5 866.758 7 0 1 -4 10248.3 805.065 6 0 1 -4 10893.6 778.195 5 0 1 -3 36977.7 1246.64 5 0 1 -3 35822.5 1338.03 7 0 1 -3 36333.6 1325.12 6 0 1 -2 239330. 3408.12 6 0 1 -2 241903. 3252.44 5 0 1 -2 241980. 2506.47 4 0 1 -2 239225. 3405.44 7 0 1 -1 49135.0 795.159 4 0 1 0 56844.4 912.739 4 0 1 0 54796.5 1007.44 1 0 1 0 57669.1 906.381 2 0 1 1 5228.49 266.064 3 0 1 1 5450.11 144.897 2 0 1 1 5108.22 273.815 4 0 1 2 3048.10 257.958 1 0 1 2 3460.07 262.608 3 0 -1 -3 15787.5 782.131 5 0 1 3 16289.3 624.920 1 0 1 3 15405.6 600.333 4 0 1 3 16091.3 675.360 3 0 -1 -4 744.046 214.835 5 0 1 4 606.401 158.374 3 0 -1 -5 289.165 166.914 5 0 -1 -6 381.239 138.417 34 0 -1 -7 1490.68 199.312 30 0 -1 -7 1660.83 255.392 34 0 -1 -7 1813.47 228.506 19 0 -1 -8 353.341 114.170 30 0 -1 -8 243.000 113.154 34 0 -1 -8 391.387 131.031 19 0 -1 -9 1811.85 170.428 22 0 2 -8 527.807 113.005 19 0 2 -7 -41.9023 90.9968 22 0 2 -7 69.7401 76.3357 8 0 2 -7 245.802 129.790 28 0 2 -6 5510.73 382.813 10 0 2 -6 6212.83 440.823 14 0 2 -6 5820.47 406.190 28 0 2 -6 6153.05 388.927 8 0 2 -5 -37.9603 156.224 6 0 2 -4 1206.11 311.426 6 0 2 -4 1358.17 341.768 7 0 2 -3 11003.4 819.045 6 0 2 -3 11300.7 832.221 7 0 2 -2 6230.00 535.661 7 0 2 -2 5578.20 523.855 6 0 2 -2 6529.34 363.368 4 0 2 -1 11218.4 624.885 2 0 2 -1 10941.1 497.489 4 0 2 0 1560.05 236.865 1 0 2 0 1463.45 201.174 4 0 2 0 1693.54 210.264 2 0 2 1 2679.91 197.444 2 0 2 1 2102.06 274.521 1 0 2 2 863.967 180.427 4 0 2 2 912.919 173.993 3 0 2 2 1070.36 210.664 1 0 2 3 7719.86 519.312 4 0 2 3 7954.80 551.932 1 0 2 3 7895.40 531.750 3 0 2 4 4944.78 444.527 4 0 2 4 5226.48 473.235 3 0 -2 -4 4724.56 528.847 5 0 -2 -5 1886.58 375.135 5 0 -2 -6 3269.36 306.730 24 0 -2 -6 3780.38 345.150 34 0 -2 -6 3753.00 290.287 30 0 -2 -7 4129.05 309.998 30 0 -2 -7 3814.43 359.664 34 0 -2 -8 247.937 134.188 34 0 -2 -8 154.658 88.8762 30 0 -2 -9 684.853 113.242 22 0 3 -8 2253.87 156.519 19 0 3 -7 3356.77 262.081 28 0 3 -7 3033.79 214.234 8 0 3 -6 60.3377 82.4472 8 0 3 -6 5.83333 73.9148 25 0 3 -6 -6.56131 99.3266 28 0 3 -6 29.7776 88.8239 14 0 3 -6 -49.2083 89.0100 10 0 3 -5 10230.0 523.073 8 0 3 -5 11253.0 584.100 14 0 3 -5 10068.0 483.722 25 0 3 -5 10646.6 525.568 10 0 3 -4 13.4561 154.336 6 0 3 -4 43.7888 138.499 7 0 3 -3 391.056 186.874 6 0 3 -3 121.456 167.072 7 0 3 -2 6743.03 666.319 6 0 3 -2 7384.87 678.455 7 0 3 -1 5313.96 432.526 4 0 3 0 10202.3 627.132 4 0 3 0 10081.1 632.694 2 0 3 1 6357.18 580.277 1 0 3 1 6584.96 413.888 2 0 3 1 5621.59 500.691 4 0 3 2 26988.7 1110.10 4 0 3 2 29450.8 1257.29 1 0 3 3 20685.6 1020.92 4 0 3 3 21447.8 999.571 3 0 3 4 7210.30 623.221 3 0 3 4 7342.10 677.336 1 0 3 4 6939.56 625.983 4 0 -3 -5 10153.4 928.783 5 0 -3 -6 3792.80 343.929 24 0 -3 -7 310.049 121.071 24 0 -3 -7 417.911 162.977 34 0 -3 -8 2847.50 261.884 24 0 -3 -8 3135.86 300.096 34 0 -3 -9 1554.97 161.357 34 0 4 -7 1093.27 130.385 19 0 4 -7 1390.48 139.121 28 0 4 -6 159.297 78.1554 8 0 4 -6 54.7463 80.2257 10 0 4 -6 91.2836 84.2999 28 0 4 -6 54.2149 69.5165 14 0 4 -6 136.628 81.9361 25 0 4 -5 1904.46 232.461 10 0 4 -5 1583.88 205.011 25 0 4 -5 1713.94 226.965 8 0 4 -5 1615.48 232.603 14 0 4 -4 7029.44 453.948 14 0 4 -4 6530.08 405.175 25 0 4 -4 7484.25 432.460 10 0 4 -4 6452.71 423.397 8 0 4 -3 715.572 389.067 6 0 4 -3 874.662 331.102 7 0 4 -2 -59.1538 145.991 7 0 4 -2 -6.64944 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