#------------------------------------------------------------------------------ #$Date: 2025-05-30 18:30:45 +0100 (Fri, 30 May 2025) $ #$Revision: 299877 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500141.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_3500141 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kleemiss, F., Dolomanov, O.V., Bodensteiner, M., Peyerimhoff, N., Midgley, L., Bourhis, L.J., Genoni, A., Malaspina, L.A., Jayatilaka, D., Spencer, J.L., White, F., Grundkoetter-Stock, B., Steinhauer, S., Lentz, D., Puschmann, H., Grabowsky, S. (2021), Chem. Sci., 12, 1675-1692. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _publ_section_title ; [1,3]Oxazolo[5,4-f][1,3]benzoxazole - Non Spherical Structure Refinement ; _journal_name_full 'Personal communication to COD' _journal_year 2025 _chemical_formula_moiety 'C8 H4 N2 O2' _chemical_formula_sum 'C8 H4 N2 O2' _chemical_formula_weight 160.133 _chemical_name_systematic '[1,3]Oxazolo[5,4-f][1,3]benzoxazole' _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' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary dual _audit_creation_date 2024-12-11 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 98.447(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.3324(3) _cell_length_b 3.7048(1) _cell_length_c 12.0905(5) _cell_measurement_reflns_used 4871 _cell_measurement_temperature 100 _cell_measurement_theta_max 70.250 _cell_measurement_theta_min 6.102 _cell_volume 324.88(2) _computing_cell_refinement ; SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 8.3 _diffrn_detector_type 'Bruker Platinum 135 CCD Area Detector' _diffrn_measured_fraction_theta_full 0.9983 _diffrn_measured_fraction_theta_max 0.9968 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker X8 Proteum' _diffrn_measurement_method '\w scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_unetI/netI 0.0190 _diffrn_reflns_Laue_measured_fraction_full 0.9983 _diffrn_reflns_Laue_measured_fraction_max 0.9968 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 6294 _diffrn_reflns_point_group_measured_fraction_full 0.9983 _diffrn_reflns_point_group_measured_fraction_max 0.9968 _diffrn_reflns_theta_full 67.6786 _diffrn_reflns_theta_max 70.33 _diffrn_reflns_theta_min 6.10 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_current 25.0 _diffrn_source_power 1.0 _diffrn_source_target Cu _diffrn_source_type 'Bruker Microstar/FR591 generator' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 1.032 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.5648 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0726 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.7498. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.637 _exptl_crystal_description plate _exptl_crystal_F_000 164.609 _exptl_crystal_size_max 0.104 _exptl_crystal_size_mid 0.078 _exptl_crystal_size_min 0.05 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 110.0 degree scan in 110 frames over three different parts of the reciprocal space ; _refine_diff_density_max 0.1458 _refine_diff_density_min -0.1064 _refine_diff_density_rms 0.0344 _refine_ls_d_res_high 0.8186 _refine_ls_d_res_low 7.2529 _refine_ls_goodness_of_fit_ref 1.1655 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 73 _refine_ls_number_reflns 623 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.1655 _refine_ls_R_factor_all 0.0196 _refine_ls_R_factor_gt 0.0194 _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.0465 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 8 _reflns_limit_h_min -8 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 610 _reflns_number_total 623 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL marle1_a.res in P2(1)/c REM Old TITL marle1 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.077, Rweak 0.001, Alpha 0.013, Orientation as input REM Formula found by SHELXT: C4 N O CELL 1.54178 7.3324 3.7048 12.0905 90 98.447 90 ZERR 2 0.0003 0.0001 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O DISP C 0.0179 0.0091 89.9119 DISP H 0 0 0.6549 DISP N 0.0311 0.0181 172.952 DISP O 0.0496 0.0323 303.9337 UNIT 16 8 4 4 L.S. 30 PLAN 5 SIZE 0.05 0.078 0.104 TEMP 23 CONF BOND $H list 4 MORE -1 fmap 2 acta WGHT 0.033116 0 FVAR 1.661972 REM REM REM O1 4 0.84170 0.22586 0.51085 11.00000 0.01356 0.02856 0.02285 = 0.00014 0.00327 0.00373 N1 3 0.77962 0.42689 0.67694 11.00000 0.01581 0.02894 0.01809 = 0.00054 -0.00030 0.00084 C1 1 0.89797 0.27744 0.62218 11.00000 0.01422 0.02956 0.02368 = 0.00252 0.00041 0.00231 C2 1 0.66518 0.35963 0.49309 11.00000 0.01275 0.02198 0.01734 = -0.00026 0.00251 0.00132 C3 1 0.54677 0.36677 0.39291 11.00000 0.01546 0.02466 0.01644 = -0.00144 0.00289 0.00191 C4 1 0.37533 0.51478 0.40373 11.00000 0.01333 0.02189 0.01664 = 0.00005 0.00171 0.00070 H3 2 0.58503 0.26595 0.31629 11.00000 0.03746 0.05311 0.02344 = -0.00934 0.00905 0.00172 H1 2 1.03560 0.19052 0.65455 11.00000 0.01810 0.05751 0.04611 = 0.00504 -0.00567 0.00524 HKLF 4 END Q1 1 0.28 0.733333 0.422222 11 0.05 0.15 Q4 1 0.8 0.466667 0.555556 11 0.05 0.1 Q2 1 0.72 0.266667 0.666667 11 0.05 0.12 Q5 1 1 0.233333 0.477778 11 0.05 0.1 Q3 1 0.84 0.366667 0.455556 11 0.05 0.12 REM The information below was added by Olex2. REM REM R1 = 0.0194 for 610 Fo > 4sig(Fo) and 0.0196 for all 623 data REM 73 parameters refined using 0 restraints REM Highest difference peak 0.1458, deepest hole -0.1064 REM Mean Shift 0.0000, Max Shift 0.0001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0196 REM R1_gt = 0.0194 REM wR_ref = 0.0465 REM GOOF = 1.1655 REM Shift_max = 0.0001 REM Shift_mean = 0.0000 REM Reflections_all = 623 REM Reflections_gt = 610 REM Parameters = 73 REM Hole = -0.1064 REM Peak = 0.1458 REM Flack = n/a ; _cod_data_source_file cof-marle1.cif _cod_data_source_block marle1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_database_code 3500141 _olex2_refine_details ; Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2. Please cite: F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021 NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic form factors calculated on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from spherical-atom form factors. The ED is calculated from a gaussian basis set single determinant SCF wavefunction - either Hartree-Fock or DFT using selected funtionals - for a fragment of the crystal. This fragment can be embedded in an electrostatic crystal field by employing cluster charges or modelled using implicit solvation models, depending on the software used. The following options were used: SOFTWARE: ORCA PARTITIONING: NoSpherA2 INT ACCURACY: Max METHOD: PBE BASIS SET: cc-pVTZ CHARGE: 0 MULTIPLICITY: 1 DATE: 2024-12-11_13-37-16 ; _iucr_refine_fcf_details ; data_marle1 _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 7.3324(3) _cell_length_b 3.7048(1) _cell_length_c 12.0905(5) _cell_angle_alpha 90 _cell_angle_beta 98.447(2) _cell_angle_gamma 90 _cell_volume 324.88(2) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -8 0 2 6.018 6.020 0.199 28.779 o -8 0 4 165.953 156.528 3.079 0.059 o -8 0 6 47.973 43.652 0.984 0.681 o -8 0 8 5.907 5.614 0.222 26.354 o -8 1 1 19.703 19.165 0.383 4.032 o -8 1 2 61.992 58.430 1.187 0.417 o -8 1 3 13.749 12.990 0.349 7.082 o -8 1 4 96.308 89.392 1.936 0.169 o -8 1 5 33.625 29.986 0.712 1.373 o -8 1 6 1.228 1.031 0.094 219.989 o -8 1 7 3.819 3.389 0.173 50.742 o -8 2 1 43.806 39.567 1.955 0.393 o -8 2 2 2.059 1.883 0.217 44.157 o -7 0 2 378.651 395.975 5.972 0.012 o -7 0 4 63.724 66.076 1.122 0.391 o -7 0 6 99.292 102.747 1.782 0.160 o -7 0 8 2.012 1.863 0.106 147.041 o -7 0 10 3.508 3.037 0.178 51.897 o -7 1 1 1.420 1.517 0.075 289.008 o -7 1 2 18.939 19.220 0.287 4.749 o -7 1 3 80.392 83.619 1.114 0.267 o -7 1 4 153.198 157.228 1.902 0.076 o -7 1 5 19.958 20.793 0.331 4.077 o -7 1 6 75.769 76.035 1.092 0.304 o -7 1 7 21.578 20.757 0.354 3.657 o -7 1 8 60.791 57.226 0.903 0.483 o -7 1 9 1.636 1.558 0.083 235.464 o -7 1 10 89.972 76.849 2.153 0.180 o -7 2 1 3.731 3.831 0.125 72.853 o -7 2 2 13.863 14.469 0.274 7.802 o -7 2 3 0.340 0.291 0.054 740.987 o -7 2 4 0.027 -0.014 0.056 727.232 o -7 2 5 6.065 6.163 0.175 31.870 o -7 2 6 0.513 0.623 0.064 518.948 o -7 2 7 2.407 2.300 0.111 123.543 o -7 2 8 0.320 0.265 0.084 321.177 o -6 0 2 31.337 33.122 0.448 1.727 o -6 0 4 471.547 490.397 5.821 0.008 o -6 0 6 187.716 200.673 3.061 0.046 o -6 0 8 269.210 269.081 4.558 0.023 o -6 0 10 179.607 169.502 3.649 0.048 o -6 0 12 0.039 -0.018 0.102 217.166 o -6 1 1 102.107 106.900 1.041 0.177 o -6 1 2 58.433 63.885 0.618 0.522 o -6 1 3 1.434 1.517 0.056 414.440 o -6 1 4 39.343 42.882 0.452 1.136 o -6 1 5 22.068 23.413 0.308 3.499 o -6 1 6 44.039 46.519 0.588 0.892 o -6 1 7 22.160 23.196 0.340 3.394 o -6 1 8 42.986 44.004 0.633 0.926 o -6 1 9 80.212 78.927 1.178 0.272 o -6 1 10 15.464 15.329 0.297 6.530 o -6 1 11 5.828 5.617 0.154 37.842 o -6 2 1 10.518 11.205 0.201 13.640 o -6 2 2 245.365 259.550 3.449 0.028 o -6 2 3 1.368 1.434 0.078 277.097 o -6 2 4 106.914 112.272 1.524 0.149 o -6 2 5 54.658 56.918 0.800 0.568 o -6 2 6 24.281 24.868 0.394 2.803 o -6 2 7 16.264 16.738 0.308 5.829 o -6 2 8 0.493 0.562 0.056 662.836 o -6 2 9 66.256 61.844 1.139 0.386 o -6 2 10 11.037 10.691 0.561 5.109 o -6 3 1 2.459 2.401 0.103 133.551 o -6 3 2 0.045 0.115 0.052 842.999 o -6 3 3 14.249 13.591 0.424 5.754 o -6 3 4 0.273 0.366 0.070 450.947 o -6 3 5 9.552 8.971 0.325 11.292 o -6 3 6 0.536 0.525 0.075 388.508 o -5 0 2 45.615 46.487 0.499 0.890 o -5 0 4 202.990 210.907 2.321 0.044 o -5 0 6 17.679 17.882 0.280 5.375 o -5 0 8 326.018 332.017 5.600 0.015 o -5 0 10 66.523 67.267 1.508 0.318 o -5 0 12 174.295 170.763 4.737 0.041 o -5 1 1 17.285 19.123 0.196 5.846 o -5 1 2 382.846 404.507 3.127 0.013 o -5 1 3 0.158 0.181 0.027 2907.670 o -5 1 4 407.616 435.577 3.717 0.011 o -5 1 5 0.340 0.431 0.037 1486.840 o -5 1 6 33.035 34.279 0.398 1.644 o -5 1 7 284.952 292.270 3.141 0.023 o -5 1 8 38.579 38.572 0.562 1.169 o -5 1 9 45.064 45.398 0.743 0.816 o -5 1 10 63.759 63.046 1.057 0.411 o -5 1 11 57.954 56.165 1.067 0.480 o -5 1 12 9.169 9.163 0.240 15.219 o -5 2 1 24.152 24.394 0.317 3.060 o -5 2 2 4.054 4.313 0.128 64.522 o -5 2 3 80.788 83.041 0.933 0.279 o -5 2 4 41.602 43.088 0.605 0.986 o -5 2 5 33.480 34.630 0.542 1.468 o -5 2 6 46.021 47.730 0.684 0.800 o -5 2 7 2.010 2.146 0.088 183.030 o -5 2 8 22.231 22.126 0.392 3.283 o -5 2 9 7.388 7.407 0.184 24.290 o -5 2 10 2.365 2.425 0.096 147.603 o -5 2 11 0.120 0.152 0.060 624.185 o -5 3 1 42.497 43.438 0.738 0.891 o -5 3 2 72.161 73.201 1.461 0.288 o -5 3 3 0.345 0.346 0.062 568.866 o -5 3 4 5.173 5.237 0.158 41.714 o -5 3 5 1.588 1.738 0.101 174.122 o -5 3 6 1.728 1.699 0.123 124.179 o -5 3 7 16.485 15.848 0.292 6.065 o -5 3 8 1.883 1.758 0.110 144.497 o -4 0 2 1013.470 962.364 9.082 0.002 o -4 0 4 184.483 184.260 1.848 0.056 o -4 0 6 297.269 289.892 3.686 0.021 o -4 0 8 16.616 16.549 0.347 5.389 o -4 0 10 157.593 159.338 3.455 0.058 o -4 0 12 0.364 0.556 0.109 189.104 o -4 0 14 3.088 3.186 0.362 16.066 o -4 1 1 13.766 13.887 0.147 9.876 o -4 1 2 108.502 108.530 0.899 0.166 o -4 1 3 175.676 179.409 1.460 0.062 o -4 1 4 91.114 93.405 0.814 0.230 o -4 1 5 56.317 57.575 0.584 0.588 o -4 1 6 6.532 6.537 0.110 38.596 o -4 1 7 108.328 107.097 1.183 0.161 o -4 1 8 8.269 8.767 0.175 20.943 o -4 1 9 63.843 63.722 1.020 0.414 o -4 1 10 126.764 128.568 2.095 0.103 o -4 1 11 17.977 18.747 0.449 4.021 o -4 1 12 28.597 29.683 0.645 1.705 o -4 1 13 0.122 0.101 0.058 669.925 o -4 2 1 10.456 10.649 0.158 15.576 o -4 2 2 67.986 69.340 0.755 0.399 o -4 2 3 77.513 78.997 0.850 0.308 o -4 2 4 2.401 2.300 0.073 199.341 o -4 2 5 77.495 77.381 0.893 0.309 o -4 2 6 66.762 65.349 0.896 0.405 o -4 2 7 224.715 227.388 3.289 0.034 o -4 2 8 4.646 4.524 0.143 52.169 o -4 2 9 13.187 14.321 0.328 7.360 o -4 2 10 8.231 8.252 0.213 19.038 o -4 2 11 3.249 3.204 0.145 70.386 o -4 2 12 2.176 2.123 0.101 149.155 o -4 3 1 1.637 1.719 0.092 198.876 o -4 3 2 134.748 138.917 2.385 0.088 o -4 3 3 17.625 17.594 0.346 4.953 o -4 3 4 53.260 53.977 0.966 0.559 o -4 3 5 15.251 15.746 0.351 5.937 o -4 3 6 28.071 28.329 0.537 1.968 o -4 3 7 0.118 0.109 0.051 858.208 o -4 3 8 57.315 59.333 1.036 0.478 o -4 3 9 9.214 9.924 0.243 14.522 o -4 4 1 2.386 2.345 0.152 77.475 o -4 4 2 0.093 0.097 0.097 243.232 o -4 4 3 0.752 0.918 0.165 81.576 o -3 0 2 3.693 3.927 0.148 60.771 o -3 0 4 307.203 326.161 11.277 0.010 o -3 0 6 2.992 2.880 0.110 105.176 o -3 0 8 3.630 3.674 0.145 63.986 o -3 0 10 107.335 105.541 2.113 0.134 o -3 0 12 17.576 17.546 0.593 3.302 o -3 0 14 19.618 20.611 0.778 2.186 o -3 1 1 312.231 325.700 5.213 0.017 o -3 1 2 35.774 38.031 0.679 1.183 o -3 1 3 131.034 134.967 2.128 0.096 o -3 1 4 123.224 117.538 1.230 0.129 o -3 1 5 19.355 18.186 0.216 5.164 o -3 1 6 180.387 166.361 1.809 0.061 o -3 1 7 127.833 122.972 1.614 0.113 o -3 1 8 1.128 1.155 0.063 420.171 o -3 1 9 34.577 33.606 0.516 1.466 o -3 1 10 0.892 0.974 0.082 300.365 o -3 1 11 7.220 7.262 0.197 23.662 o -3 1 12 73.214 79.011 1.601 0.260 o -3 1 13 41.731 44.520 1.006 0.757 o -3 1 14 25.009 24.707 0.772 1.784 o -3 2 1 14.236 13.324 0.189 9.157 o -3 2 2 317.796 303.097 3.047 0.020 o -3 2 3 43.095 41.892 0.489 1.018 o -3 2 4 9.241 9.024 0.159 19.378 o -3 2 5 82.139 77.796 1.030 0.278 o -3 2 6 0.428 0.423 0.055 699.747 o -3 2 7 48.530 48.878 0.828 0.694 o -3 2 8 185.692 189.380 3.444 0.045 o -3 2 9 42.095 43.166 0.845 0.846 o -3 2 10 82.212 84.699 1.575 0.227 o -3 2 11 0.256 0.267 0.077 381.787 o -3 2 12 2.990 3.197 0.115 96.783 o -3 3 1 16.338 16.403 0.307 5.871 o -3 3 2 25.586 26.954 0.522 2.241 o -3 3 3 212.028 218.977 3.970 0.034 o -3 3 4 42.487 43.869 0.747 0.882 o -3 3 5 224.259 233.655 4.238 0.031 o -3 3 6 73.860 77.248 1.287 0.291 o -3 3 7 4.075 4.285 0.134 61.907 o -3 3 8 0.754 0.811 0.069 425.286 o -3 3 9 6.729 7.003 0.184 26.783 o -3 3 10 28.555 29.007 0.741 1.567 o -3 4 1 10.331 10.465 0.276 11.708 o -3 4 2 176.984 167.285 2.711 0.056 o -3 4 3 25.354 26.118 0.556 2.215 o -3 4 4 133.577 132.417 2.395 0.090 o -3 4 5 0.558 0.509 0.084 311.436 o -2 0 2 634.371 617.198 16.872 0.003 o -2 0 4 484.452 490.424 13.525 0.005 o -2 0 6 806.923 764.375 19.764 0.002 o -2 0 8 60.394 54.926 0.985 0.481 o -2 0 10 176.407 163.379 4.303 0.045 o -2 0 12 245.083 243.052 5.815 0.023 o -2 0 14 3.130 3.340 0.148 68.798 o -2 1 1 34.819 36.947 0.716 1.201 o -2 1 2 6.099 6.130 0.146 36.633 o -2 1 3 229.943 242.032 4.465 0.028 o -2 1 4 16.830 18.175 0.505 3.912 o -2 1 5 114.941 105.400 2.655 0.110 o -2 1 6 48.856 44.257 0.624 0.800 o -2 1 7 86.413 77.460 1.050 0.261 o -2 1 8 67.051 62.584 0.852 0.419 o -2 1 9 13.216 12.923 0.258 8.922 o -2 1 10 5.350 5.566 0.162 39.002 o -2 1 11 18.911 18.396 0.381 4.298 o -2 1 12 49.310 50.335 1.043 0.601 o -2 1 13 0.021 0.096 0.052 850.144 o -2 1 14 0.793 0.681 0.050 720.836 o -2 2 1 641.856 602.771 8.975 0.004 o -2 2 2 686.781 646.270 9.348 0.004 o -2 2 3 275.832 254.961 2.995 0.026 o -2 2 4 395.076 368.506 4.277 0.013 o -2 2 5 10.188 10.011 0.180 15.720 o -2 2 6 34.000 32.457 0.505 1.534 o -2 2 7 15.450 14.656 0.275 6.932 o -2 2 8 2.928 3.003 0.114 101.093 o -2 2 9 16.417 16.147 0.337 5.609 o -2 2 10 74.428 77.293 1.351 0.283 o -2 2 11 36.870 37.526 0.649 1.180 o -2 2 12 57.618 58.765 0.964 0.493 o -2 2 13 36.623 37.349 1.073 0.862 o -2 3 1 10.004 10.318 0.196 15.123 o -2 3 2 370.570 362.334 4.689 0.013 o -2 3 3 166.617 157.601 1.954 0.069 o -2 3 4 8.392 8.513 0.211 18.571 o -2 3 5 6.238 6.683 0.176 30.121 o -2 3 6 0.136 0.261 0.058 681.108 o -2 3 7 44.287 44.251 0.720 0.854 o -2 3 8 91.474 94.032 1.450 0.199 o -2 3 9 11.412 11.479 0.343 8.732 o -2 3 10 12.122 11.673 0.295 9.320 o -2 4 1 1.572 1.426 0.078 261.961 o -2 4 2 4.951 5.056 0.146 47.006 o -2 4 3 16.599 17.278 0.366 5.125 o -2 4 4 19.026 19.751 0.406 3.982 o -2 4 5 63.084 65.105 1.296 0.371 o -2 4 6 2.626 2.531 0.121 103.017 o -1 0 2 2035.210 2019.230 55.084 0.000 o -1 0 4 448.169 491.033 10.443 0.007 o -1 0 6 351.605 349.894 8.326 0.011 o -1 0 8 1.080 1.174 0.080 295.186 o -1 0 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1.857 0.129 o -1 2 12 2.598 2.629 0.092 143.139 o -1 2 13 3.887 3.910 0.158 54.843 o -1 3 1 0.018 -0.021 0.049 964.739 o -1 3 2 67.294 63.392 0.903 0.407 o -1 3 3 0.208 0.193 0.046 1067.320 o -1 3 4 22.480 22.914 0.611 2.437 o -1 3 5 8.598 9.144 0.210 17.728 o -1 3 6 3.303 3.378 0.115 89.848 o -1 3 7 12.302 13.023 0.272 9.235 o -1 3 8 64.773 67.065 1.052 0.392 o -1 3 9 14.141 14.174 0.275 7.711 o -1 3 10 4.961 5.111 0.219 30.076 o -1 3 11 1.242 1.265 0.120 142.125 o -1 4 1 0.601 0.663 0.063 515.500 o -1 4 2 0.860 0.881 0.065 446.602 o -1 4 3 22.444 23.627 0.480 2.838 o -1 4 4 14.879 15.336 0.328 6.413 o -1 4 5 15.717 15.716 0.359 5.695 o -1 4 6 19.736 20.207 0.453 3.562 o 0 0 4 114.065 114.797 3.062 0.096 o 0 0 6 611.755 625.368 14.792 0.004 o 0 0 8 502.181 487.259 13.934 0.005 o 0 0 10 597.562 573.138 11.144 0.005 o 0 0 12 92.416 95.415 1.998 0.168 o 0 0 14 28.033 27.203 0.701 1.704 o 0 1 1 1744.980 1848.860 29.097 0.001 o 0 1 2 221.970 234.926 3.540 0.033 o 0 1 3 395.381 430.234 6.166 0.010 o 0 1 4 32.063 33.879 0.534 1.565 o 0 1 5 36.999 37.561 0.616 1.201 o 0 1 6 0.533 0.525 0.043 1055.400 o 0 1 7 0.187 0.219 0.042 1260.860 o 0 1 8 77.994 78.651 1.210 0.279 o 0 1 9 37.615 36.286 0.501 1.289 o 0 1 10 13.752 13.426 0.301 7.720 o 0 1 11 152.961 155.244 2.372 0.072 o 0 1 12 1.177 1.267 0.079 292.314 o 0 1 13 6.310 6.618 0.146 34.295 o 0 1 14 0.750 0.717 0.062 511.603 o 0 2 0 126.367 125.096 5.004 0.054 o 0 2 1 19.741 18.909 0.373 4.104 o 0 2 2 277.187 267.888 4.202 0.023 o 0 2 3 66.215 60.532 0.898 0.426 o 0 2 4 148.069 137.482 2.140 0.083 o 0 2 5 49.297 46.708 0.675 0.752 o 0 2 6 139.735 134.221 1.847 0.094 o 0 2 7 42.419 40.998 0.592 0.999 o 0 2 8 228.104 214.132 3.063 0.036 o 0 2 9 14.154 14.091 0.291 7.499 o 0 2 10 1.142 1.347 0.132 119.646 o 0 2 11 46.144 46.786 0.813 0.754 o 0 2 12 9.847 9.562 0.236 14.238 o 0 2 13 5.323 5.413 0.225 27.801 o 0 3 1 3.703 3.863 0.164 53.652 o 0 3 2 6.062 6.090 0.169 33.014 o 0 3 3 0.428 0.365 0.064 530.017 o 0 3 4 77.296 75.166 1.202 0.289 o 0 3 5 0.054 0.031 0.061 612.547 o 0 3 6 22.722 22.787 0.471 2.884 o 0 3 7 24.115 25.750 0.470 2.566 o 0 3 8 0.367 0.341 0.057 681.591 o 0 3 9 14.216 13.713 0.361 6.570 o 0 3 10 113.988 106.664 1.826 0.134 o 0 4 0 2.998 3.058 0.150 70.019 o 0 4 1 13.018 13.495 0.326 7.681 o 0 4 2 1.150 1.175 0.069 365.426 o 0 4 3 0.331 0.358 0.058 657.480 o 0 4 4 3.388 3.283 0.093 108.820 o 0 4 5 0.014 0.023 0.041 1384.390 o 0 4 6 5.255 5.253 0.128 48.934 o 1 0 0 74.570 70.590 3.331 0.134 o 1 0 2 1015.690 1087.500 29.782 0.001 o 1 0 4 12.023 12.745 0.383 7.316 o 1 0 6 365.163 412.750 11.016 0.008 o 1 0 8 29.739 31.282 0.795 1.392 o 1 0 10 102.873 102.177 1.805 0.154 o 1 0 12 13.128 13.424 0.328 7.600 o 1 0 14 34.563 36.089 1.267 0.771 o 1 1 0 3241.170 3534.410 96.133 0.000 o 1 1 1 1.667 1.551 0.071 284.465 o 1 1 2 14.169 13.937 0.267 7.875 o 1 1 3 0.010 0.015 0.037 1637.250 o 1 1 4 57.477 60.747 0.909 0.496 o 1 1 5 1.712 1.832 0.086 210.148 o 1 1 6 744.722 746.217 14.245 0.003 o 1 1 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43.184 o 2 1 13 9.262 9.111 0.196 17.326 o 2 2 0 22.144 20.857 0.381 3.437 o 2 2 1 3.036 2.931 0.088 129.025 o 2 2 2 42.636 40.718 0.571 1.008 o 2 2 3 81.833 77.684 1.249 0.263 o 2 2 4 1.586 1.809 0.079 243.781 o 2 2 5 95.228 91.832 1.167 0.206 o 2 2 6 27.938 26.168 0.382 2.357 o 2 2 7 25.141 24.755 0.380 2.742 o 2 2 8 53.309 55.027 0.990 0.547 o 2 2 9 163.494 166.422 2.841 0.060 o 2 2 10 29.924 30.813 0.594 1.682 o 2 2 11 24.465 25.466 0.483 2.510 o 2 2 12 29.501 26.415 0.551 1.909 o 2 3 0 197.699 191.217 2.295 0.048 o 2 3 1 84.045 83.738 1.158 0.251 o 2 3 2 9.969 10.151 0.212 14.684 o 2 3 3 27.816 28.649 0.451 2.131 o 2 3 4 38.011 37.561 0.578 1.195 o 2 3 5 22.280 23.393 0.437 3.020 o 2 3 6 15.884 16.281 0.344 5.703 o 2 3 7 58.444 58.630 1.123 0.454 o 2 3 8 116.749 120.326 2.387 0.109 o 2 3 9 0.029 0.056 0.042 1284.080 o 2 4 0 0.762 0.877 0.077 340.402 o 2 4 1 23.651 24.271 0.508 2.582 o 2 4 2 13.285 12.672 0.263 8.867 o 2 4 3 8.906 8.854 0.235 16.026 o 2 4 4 0.052 -0.009 0.041 1359.450 o 2 4 5 18.154 17.747 0.359 4.698 o 3 0 0 364.363 395.984 13.108 0.007 o 3 0 2 6.950 7.471 0.626 5.088 o 3 0 4 203.511 177.012 4.354 0.038 o 3 0 6 300.025 282.044 5.115 0.019 o 3 0 8 50.365 50.364 1.093 0.573 o 3 0 10 40.202 41.988 1.339 0.630 o 3 0 12 0.080 0.100 0.049 947.048 o 3 1 0 282.847 297.911 5.125 0.019 o 3 1 1 3.017 2.666 0.215 41.051 o 3 1 2 103.799 99.874 3.840 0.087 o 3 1 3 450.629 418.977 5.762 0.009 o 3 1 4 66.881 59.539 0.737 0.447 o 3 1 5 47.677 46.107 0.607 0.811 o 3 1 6 6.301 6.342 0.133 37.049 o 3 1 7 28.091 27.592 0.398 2.247 o 3 1 8 326.412 314.907 4.837 0.017 o 3 1 9 50.786 53.099 1.113 0.548 o 3 1 10 66.885 70.288 1.170 0.353 o 3 1 11 14.072 14.105 0.275 7.770 o 3 1 12 0.385 0.413 0.056 685.166 o 3 2 0 220.135 214.169 2.389 0.039 o 3 2 1 32.391 31.122 0.399 1.779 o 3 2 2 87.215 84.371 1.046 0.246 o 3 2 3 10.259 10.089 0.185 15.337 o 3 2 4 72.058 71.027 0.950 0.348 o 3 2 5 138.578 135.294 1.770 0.095 o 3 2 6 0.195 0.266 0.052 829.286 o 3 2 7 49.413 52.303 1.015 0.597 o 3 2 8 8.536 8.520 0.200 18.993 o 3 2 9 67.098 66.987 1.261 0.349 o 3 2 10 14.185 14.463 0.348 6.606 o 3 2 11 13.016 12.414 0.252 9.345 o 3 3 0 44.257 44.484 0.798 0.816 o 3 3 1 0.369 0.479 0.070 442.204 o 3 3 2 0.030 0.121 0.057 702.796 o 3 3 3 20.087 20.905 0.364 3.881 o 3 3 4 16.697 17.266 0.341 5.313 o 3 3 5 115.910 120.352 1.951 0.120 o 3 3 6 12.351 12.410 0.255 9.782 o 3 3 7 104.308 103.199 1.890 0.148 o 3 3 8 5.980 5.733 0.173 33.414 o 3 3 9 10.755 10.107 0.355 9.193 o 3 4 0 6.422 6.462 0.175 29.910 o 3 4 1 1.470 1.460 0.091 215.091 o 3 4 2 4.348 4.211 0.176 44.432 o 3 4 3 9.366 9.244 0.320 11.513 o 3 4 4 41.669 39.096 2.027 0.384 o 4 0 0 514.734 492.154 6.721 0.007 o 4 0 2 403.742 376.818 6.029 0.011 o 4 0 4 0.527 0.509 0.081 335.157 o 4 0 6 162.846 155.869 3.409 0.057 o 4 0 8 603.896 610.747 14.471 0.004 o 4 0 10 20.892 20.972 0.668 2.458 o 4 0 12 12.048 12.071 0.484 5.780 o 4 1 0 129.508 128.921 1.128 0.116 o 4 1 1 60.736 60.546 0.614 0.516 o 4 1 2 17.384 15.946 0.199 6.452 o 4 1 3 0.119 0.217 0.042 1277.350 o 4 1 4 27.058 25.434 0.386 2.475 o 4 1 5 95.753 93.179 1.261 0.199 o 4 1 6 69.690 68.043 0.965 0.369 o 4 1 7 45.243 46.066 0.839 0.765 o 4 1 8 0.564 0.534 0.079 348.562 o 4 1 9 23.101 23.106 0.581 2.467 o 4 1 10 16.741 17.148 0.324 5.461 o 4 1 11 2.960 2.865 0.138 80.005 o 4 2 0 79.298 78.371 0.854 0.301 o 4 2 1 3.795 3.895 0.099 87.925 o 4 2 2 7.198 7.579 0.149 28.098 o 4 2 3 298.400 296.459 3.790 0.020 o 4 2 4 85.196 84.030 1.164 0.246 o 4 2 5 53.379 54.527 0.926 0.565 o 4 2 6 216.901 225.056 4.087 0.033 o 4 2 7 4.766 5.077 0.172 41.011 o 4 2 8 37.071 36.661 0.744 1.111 o 4 2 9 11.730 12.361 0.310 9.018 o 4 2 10 2.734 2.407 0.089 146.304 o 4 3 0 2.526 2.437 0.117 111.123 o 4 3 1 38.648 39.196 0.723 1.047 o 4 3 2 7.895 8.091 0.210 20.024 o 4 3 3 10.604 10.935 0.370 8.676 o 4 3 4 159.545 160.946 2.581 0.066 o 4 3 5 51.416 51.095 0.856 0.629 o 4 3 6 5.094 4.997 0.150 44.978 o 4 3 7 40.090 38.545 0.793 0.971 o 4 4 0 55.872 50.304 1.235 0.482 o 4 4 1 42.941 39.745 1.421 0.578 o 5 0 0 41.889 43.291 0.540 1.008 o 5 0 2 192.520 183.036 2.839 0.048 o 5 0 4 107.732 109.733 1.985 0.135 o 5 0 6 68.942 67.063 1.691 0.285 o 5 0 8 9.424 10.758 0.549 5.584 o 5 0 10 15.058 15.688 0.627 3.511 o 5 1 0 103.002 105.841 1.015 0.177 o 5 1 1 2.242 2.419 0.072 206.387 o 5 1 2 159.193 159.545 1.724 0.074 o 5 1 3 256.282 256.865 3.209 0.028 o 5 1 4 199.741 198.386 2.593 0.045 o 5 1 5 4.855 5.009 0.160 43.804 o 5 1 6 281.223 290.780 4.913 0.020 o 5 1 7 38.849 40.320 0.745 1.011 o 5 1 8 92.821 95.624 1.773 0.178 o 5 1 9 0.289 0.347 0.067 501.226 o 5 1 10 0.114 0.193 0.058 683.270 o 5 2 0 106.739 108.763 1.223 0.161 o 5 2 1 0.904 1.060 0.069 393.626 o 5 2 2 0.796 0.810 0.069 412.707 o 5 2 3 43.133 43.732 0.762 0.862 o 5 2 4 131.222 136.088 2.337 0.092 o 5 2 5 10.899 11.555 0.265 11.062 o 5 2 6 1.129 1.133 0.091 233.375 o 5 2 7 25.757 25.330 0.445 2.481 o 5 2 8 43.134 40.506 0.903 0.821 o 5 2 9 4.149 4.219 0.243 29.101 o 5 3 0 52.484 52.568 0.940 0.583 o 5 3 1 58.408 58.184 1.029 0.475 o 5 3 2 32.131 32.653 0.609 1.503 o 5 3 3 1.318 1.391 0.080 271.266 o 5 3 4 5.516 5.334 0.147 41.992 o 5 3 5 15.911 15.729 0.448 4.784 o 5 3 6 28.554 25.987 0.934 1.329 o 6 0 0 47.319 47.566 0.733 0.759 o 6 0 2 758.468 745.411 11.862 0.003 o 6 0 4 303.578 312.298 6.674 0.015 o 6 0 6 63.278 64.698 1.633 0.320 o 6 0 8 0.602 0.796 0.139 114.865 o 6 1 0 54.818 56.485 0.616 0.609 o 6 1 1 103.259 102.983 1.168 0.175 o 6 1 2 3.244 3.686 0.106 95.825 o 6 1 3 153.399 154.714 2.074 0.075 o 6 1 4 3.665 3.773 0.125 74.457 o 6 1 5 0.979 1.011 0.080 304.022 o 6 1 6 2.548 2.662 0.114 112.290 o 6 1 7 0.646 0.616 0.067 463.408 o 6 1 8 69.382 72.996 1.796 0.262 o 6 2 0 24.585 25.178 0.387 2.766 o 6 2 1 1.635 1.676 0.083 231.063 o 6 2 2 15.029 15.253 0.293 6.778 o 6 2 3 0.001 -0.064 0.054 775.579 o 6 2 4 55.387 55.355 0.984 0.526 o 6 2 5 42.142 43.242 0.920 0.805 o 6 2 6 68.613 64.153 1.796 0.279 o 6 2 7 7.646 6.823 0.236 19.714 o 6 3 0 39.945 38.473 0.824 0.955 o 6 3 1 2.728 2.704 0.101 123.991 o 6 3 2 1.259 1.217 0.066 375.682 o 6 3 3 0.516 0.565 0.084 311.906 o 7 0 0 22.527 23.180 0.438 3.000 o 7 0 2 70.217 70.596 1.445 0.303 o 7 0 4 4.245 3.992 0.175 45.813 o 7 0 6 56.797 56.849 1.637 0.366 o 7 1 0 21.797 22.453 0.344 3.503 o 7 1 1 148.427 151.427 2.036 0.080 o 7 1 2 134.708 134.786 1.976 0.096 o 7 1 3 16.913 17.393 0.322 5.383 o 7 1 4 30.641 30.466 0.570 1.686 o 7 1 5 8.161 8.033 0.201 20.198 o 7 1 6 0.483 0.428 0.063 535.455 o 7 2 0 86.058 85.098 1.318 0.232 o 7 2 1 67.445 66.952 1.168 0.360 o 7 2 2 6.146 5.947 0.157 34.981 o 7 2 3 17.888 17.664 0.365 4.734 o 7 2 4 6.273 6.120 0.209 26.387 o 8 0 0 1.926 1.956 0.113 134.754 o 8 0 2 27.626 25.539 0.686 1.799 o 8 0 4 9.379 8.833 0.326 11.449 o 8 1 0 30.533 29.310 0.485 1.851 o 8 1 1 2.481 2.556 0.098 138.288 o 8 1 2 2.264 2.376 0.099 145.834 o 8 1 3 0.573 0.516 0.072 416.236 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 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_refinement_flags_posn O1 O 0.84170(4) 0.22586(8) 0.51085(2) 0.02160(15) Uani 1.000000 . N1 N 0.77962(5) 0.42689(10) 0.67694(3) 0.02122(15) Uani 1.000000 . C1 C 0.89797(6) 0.27744(12) 0.62218(4) 0.02272(16) Uani 1.000000 . C2 C 0.66518(6) 0.35963(11) 0.49309(4) 0.01732(15) Uani 1.000000 . C3 C 0.54677(6) 0.36677(11) 0.39291(4) 0.01880(16) Uani 1.000000 . C4 C 0.37533(5) 0.51478(11) 0.40373(3) 0.01734(16) Uani 1.000000 . H3 H 0.5850(10) 0.2659(18) 0.3163(5) 0.0375(16) Uani 1.000000 . H1 H 1.0356(9) 0.1905(18) 0.6546(5) 0.0416(17) Uani 1.000000 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0136(2) 0.0286(2) 0.0228(2) 0.00373(11) 0.00327(15) 0.00014(13) N1 0.0158(2) 0.0289(2) 0.0181(2) 0.00084(15) -0.00030(16) 0.00054(14) C1 0.0142(3) 0.0296(3) 0.0237(3) 0.00231(16) 0.0004(2) 0.00252(18) C2 0.0127(3) 0.0220(2) 0.0173(3) 0.00132(15) 0.00251(19) -0.00026(14) C3 0.0155(3) 0.0247(3) 0.0164(2) 0.00191(17) 0.00289(19) -0.00144(15) C4 0.0133(3) 0.0219(2) 0.0166(3) 0.00070(15) 0.00171(18) 0.00005(15) H3 0.037(4) 0.053(4) 0.023(3) 0.002(3) 0.009(3) -0.009(3) H1 0.018(4) 0.058(4) 0.046(5) 0.005(3) -0.006(3) 0.005(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_dispersion_source C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.03110 0.01806 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.04960 0.03233 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 194.98 9.2 -2 0 0 742.03 34.5 -2 0 0 719.13 34.4 -2 0 0 727.23 34.4 -3 0 0 1149.58 52.49 -3 0 0 1013.6 51.49 -3 0 0 1111.39 51.59 4 0 0 1275.67 64.39 4 0 0 1336.97 64.09 4 0 0 1379.06 64.19 -4 0 0 1377.46 64.09 -4 0 0 1531.55 65.69 4 0 0 1331.77 64.19 4 0 0 1305.97 64.19 4 0 0 1341.47 64.09 4 0 0 1319.27 64.19 4 0 0 1279.87 64.19 -4 0 0 1453.15 64.19 4 0 0 1345.67 64.29 5 0 0 119.29 6.1 5 0 0 116.59 6 5 0 0 119.89 6.4 5 0 0 119.39 6.1 5 0 0 127.39 6.2 5 0 0 115.99 6.2 5 0 0 117.39 6.3 5 0 0 113.69 6 5 0 0 118.59 6.5 -5 0 0 117.39 6 -5 0 0 129.29 10.3 -5 0 0 123.99 7.8 5 0 0 118.99 6.1 5 0 0 115.69 6 5 0 0 118.89 6.2 5 0 0 118.89 6.1 5 0 0 118.29 6.2 5 0 0 128.79 6.1 6 0 0 131.99 6.6 6 0 0 134.09 6.7 6 0 0 138.49 6.7 6 0 0 129.89 6.8 6 0 0 130.09 6.8 6 0 0 139.89 6.9 -6 0 0 120.49 11 6 0 0 130.89 6.7 6 0 0 134.39 6.6 -6 0 0 123.19 8.5 6 0 0 123.89 6.8 6 0 0 127.29 6.6 7 0 0 64.39 3.7 7 0 0 64.09 3.6 7 0 0 58.39 3.6 7 0 0 63.99 3.5 7 0 0 67.09 3.6 7 0 0 71.29 4.2 7 0 0 67.29 3.6 7 0 0 59.59 3.5 7 0 0 60.59 3.5 8 0 0 5.1 1 8 0 0 5.7 0.7 8 0 0 5.5 0.8 8 0 0 5.5 0.8 8 0 0 5.6 0.7 8 0 0 4.8 0.7 0 -1 0 0.2 0.2 0 1 0 0.2 0.6 0 1 0 0 0.2 1 -1 0 9368.76 460.15 -1 1 0 9895.81 459.95 -1 1 0 9999 459.65 -2 -1 0 856.21 39.8 -2 -1 0 846.22 40.6 -2 1 0 857.71 40.2 -2 1 0 840.62 41.3 -2 1 0 806.02 40.4 2 1 0 772.22 39.8 2 1 0 879.51 43.4 -2 1 0 849.22 40 -2 1 0 857.41 39.8 2 1 0 852.11 42.7 -3 -1 0 860.41 40.1 -3 -1 0 857.91 39 -3 1 0 822.32 41.2 -3 1 0 823.82 39.4 -3 1 0 825.32 39.8 -3 1 0 814.62 39.5 3 1 0 743.73 39 3 1 0 826.52 42.7 4 -1 0 375.06 17.1 4 -1 0 359.76 17.4 4 -1 0 385.06 17.3 4 -1 0 348.77 17.1 4 -1 0 363.06 17.3 4 -1 0 363.96 17.1 4 -1 0 369.46 17 4 -1 0 356.66 17.1 4 -1 0 349.17 17.2 4 -1 0 362.16 17.4 4 -1 0 355.96 17.1 4 -1 0 361.06 17.2 4 -1 0 345.07 17.2 4 -1 0 349.87 17.3 4 -1 0 342.67 17 -4 -1 0 379.96 18.8 4 -1 0 361.16 17.1 -4 -1 0 391.46 17.1 4 -1 0 349.37 17.1 4 -1 0 347.67 17.2 4 -1 0 369.66 17.2 4 -1 0 362.56 17.1 4 1 0 338.27 17 4 1 0 319.97 17.1 -4 1 0 372.26 20.5 4 1 0 325.07 17.3 4 1 0 341.87 17.2 4 1 0 340.27 17.1 4 1 0 335.37 17.1 -4 1 0 362.86 18.3 -4 1 0 339.87 17.9 5 -1 0 294.97 14.3 5 -1 0 291.07 14.7 5 -1 0 299.07 14.4 -5 -1 0 291.97 16.4 5 -1 0 295.07 14.2 5 -1 0 296.57 14.2 5 -1 0 300.07 14.2 5 -1 0 291.97 14.3 5 -1 0 290.37 14.1 5 -1 0 310.67 14.3 5 -1 0 286.37 14.2 5 -1 0 290.97 14.3 5 -1 0 296.47 14.2 5 -1 0 293.37 14.4 5 -1 0 299.17 14.5 5 -1 0 295.67 14.4 5 -1 0 301.67 14.2 5 -1 0 293.77 14.5 5 1 0 281.07 14.2 5 1 0 288.97 14.2 5 1 0 269.07 14.2 5 1 0 293.97 14.4 5 1 0 278.97 14.6 5 1 0 270.07 14.1 -5 1 0 298.97 15.2 -5 1 0 293.77 18.5 -5 1 0 294.47 15.9 6 -1 0 159.88 8.1 6 -1 0 165.58 7.9 -6 -1 0 146.19 13 6 -1 0 154.58 7.8 6 -1 0 162.88 8.4 -6 -1 0 142.99 10.1 6 -1 0 158.58 7.8 6 -1 0 164.48 8.1 6 -1 0 160.98 8 6 -1 0 159.98 8 6 -1 0 162.08 7.9 6 -1 0 160.68 7.8 6 -1 0 164.48 8 6 1 0 153.38 8.3 6 1 0 163.58 7.9 6 1 0 145.09 7.8 -6 1 0 153.08 8.9 -6 1 0 143.99 8.3 -6 1 0 143.49 7.8 -6 1 0 147.89 9.7 6 1 0 146.29 7.7 6 1 0 154.88 8 -6 1 0 132.49 11.8 6 1 0 161.38 7.8 7 -1 0 61.69 3.6 7 -1 0 62.99 3.9 7 -1 0 62.99 3.4 7 -1 0 60.79 3.4 7 -1 0 64.19 3.5 7 -1 0 65.79 3.6 7 -1 0 64.09 3.6 7 -1 0 58.59 3.4 7 -1 0 62.79 3.6 7 1 0 58.69 3.4 7 1 0 60.09 3.6 7 1 0 62.99 3.5 7 1 0 62.39 4 7 1 0 60.19 3.5 8 -1 0 77.99 4.1 8 -1 0 82.29 4.1 8 -1 0 85.09 4.3 8 -1 0 80.79 4.5 8 -1 0 82.09 4.2 8 1 0 85.59 4.2 8 1 0 79.29 4.5 8 1 0 85.19 4.2 8 1 0 72.79 4.1 8 1 0 76.99 4.2 0 -2 0 368.66 16.8 0 -2 0 300.07 16.6 0 -2 0 324.67 16.7 0 -2 0 347.87 17.3 0 2 0 391.96 21.1 1 -2 0 858.61 44.2 1 -2 0 869.61 44.2 -1 -2 0 965 45.1 1 -2 0 902.01 44.4 -1 -2 0 989.4 44.4 1 -2 0 927.21 44.9 1 -2 0 999.3 44.4 -1 2 0 938.11 46.2 1 2 0 1001.4 49.2 1 2 0 876.01 44.1 2 -2 0 56.79 3.2 -2 -2 0 61.59 3.3 2 -2 0 56.89 3.2 2 -2 0 56.79 3.1 2 -2 0 52.99 3 -2 -2 0 57.49 3.9 2 -2 0 58.99 3.3 2 -2 0 55.19 3 2 2 0 55.29 3 2 2 0 66.89 7.3 -2 2 0 64.59 5.2 2 2 0 66.09 6.9 3 -2 0 550.44 28.4 -3 -2 0 597.14 29.6 3 -2 0 600.14 28.4 3 -2 0 611.04 28.2 3 -2 0 591.94 28.4 -3 -2 0 564.84 28.3 3 -2 0 590.44 28.2 3 -2 0 588.64 28.1 3 -2 0 583.04 28.2 3 -2 0 599.64 28.3 3 2 0 603.04 33.9 -3 2 0 610.14 29.1 -3 2 0 621.84 28.6 3 2 0 585.84 28.2 -3 2 0 634.04 31.4 3 2 0 546.85 28.1 3 2 0 571.04 28.2 -3 2 0 618.04 28.2 3 2 0 569.54 28.3 4 -2 0 212.28 10.8 4 -2 0 212.58 10.7 4 -2 0 227.38 10.6 4 -2 0 217.08 10.6 4 -2 0 212.88 10.6 4 -2 0 231.28 10.8 4 -2 0 212.98 10.9 4 -2 0 231.48 10.8 -4 -2 0 209.68 12.4 4 -2 0 201.28 10.6 4 -2 0 218.68 10.5 4 -2 0 220.98 10.7 -4 2 0 222.68 14 4 2 0 208.58 10.6 4 2 0 221.08 10.8 4 2 0 213.88 10.6 -4 2 0 225.98 11.6 4 2 0 222.28 10.7 4 2 0 212.88 16.5 4 2 0 186.08 10.8 -4 2 0 213.18 10.6 -4 2 0 218.18 11.1 5 -2 0 317.07 14.9 5 -2 0 313.87 14.7 5 -2 0 312.87 14.6 5 -2 0 319.07 14.4 5 -2 0 314.07 14.8 5 -2 0 291.47 14.8 5 -2 0 302.97 14.6 5 -2 0 316.07 14.7 5 -2 0 306.47 14.6 5 -2 0 315.47 14.6 -5 -2 0 252.97 16.3 5 2 0 303.97 14.8 -5 2 0 271.47 15 -5 2 0 288.17 15.6 5 2 0 285.37 14.9 5 2 0 310.87 14.6 -5 2 0 287.77 18.4 -5 2 0 281.77 14.5 5 2 0 279.37 14.5 5 2 0 301.87 14.6 6 -2 0 74.99 3.8 6 -2 0 69.89 3.9 6 -2 0 68.39 4 6 -2 0 72.19 4 6 -2 0 73.09 3.9 6 -2 0 70.59 3.8 6 -2 0 65.49 3.6 6 -2 0 68.09 3.8 6 -2 0 66.39 3.8 6 2 0 69.89 3.8 6 2 0 68.29 3.9 6 2 0 61.79 4.1 6 2 0 72.59 3.8 7 -2 0 235.88 11.5 7 -2 0 230.68 11.5 7 -2 0 232.18 11.6 7 -2 0 238.98 11.6 7 -2 0 243.08 11.4 7 -2 0 235.58 11.4 7 2 0 235.88 11.5 7 2 0 205.28 11.6 7 2 0 240.78 11.5 7 2 0 246.68 11.5 0 -3 0 0.5 1 0 -3 0 -0.3 0.5 0 -3 0 -0.4 0.4 0 -3 0 0 0.4 0 -3 0 -0.2 0.4 0 -3 0 -0.1 0.3 0 3 0 -0.4 1.3 1 -3 0 14.8 1.2 1 -3 0 8.9 1.7 -1 -3 0 14.6 1.2 -1 -3 0 15.4 1.5 1 -3 0 11.3 1.3 1 -3 0 11.8 0.9 -1 -3 0 12.5 0.9 -1 -3 0 11.3 1.1 1 -3 0 13.2 1.2 -1 -3 0 12.1 1.4 1 -3 0 12.9 1.2 -1 -3 0 12.7 2.3 1 3 0 10.9 4 -1 3 0 10.9 3.7 1 3 0 14.3 4.6 -1 3 0 10.6 1.1 -2 -3 0 521.45 25 2 -3 0 539.55 25.3 2 -3 0 498.75 25 2 -3 0 532.45 25.2 -2 -3 0 517.75 25.2 -2 -3 0 527.45 26.9 -2 -3 0 498.55 25.5 -2 -3 0 550.54 25.3 2 -3 0 566.64 25.4 2 3 0 517.65 25.1 2 3 0 536.65 25.2 2 3 0 564.84 25.5 2 3 0 573.84 25.3 -2 3 0 471.95 28.3 -2 3 0 497.85 25.2 2 3 0 519.35 32.9 2 3 0 494.65 32.6 3 -3 0 113.49 6.2 3 -3 0 128.59 6.6 -3 -3 0 116.49 6.2 3 -3 0 132.59 6.4 3 -3 0 128.69 6.4 3 3 0 111.09 6.1 3 3 0 128.89 6.3 3 3 0 121.69 6.2 3 3 0 122.79 6.5 4 -3 0 6.1 0.9 4 -3 0 6.4 1 4 -3 0 7.1 1 4 -3 0 6.7 0.8 4 -3 0 5.7 0.9 4 3 0 7.4 1 4 3 0 8 1 4 3 0 6.4 0.8 5 -3 0 144.29 7.4 5 -3 0 134.69 7.2 5 -3 0 144.89 7.5 5 -3 0 141.29 7.2 5 -3 0 149.99 7.4 5 3 0 148.09 7.3 5 3 0 152.98 7.3 5 3 0 144.29 7.5 6 -3 0 110.79 5.4 6 -3 0 111.89 5.4 6 -3 0 91.69 5.2 6 -3 0 101.19 5.2 6 -3 0 106.39 5.4 6 3 0 109.39 5.3 6 3 0 100.49 5.4 6 3 0 115.59 5.4 0 -4 0 6.8 0.9 0 -4 0 7.7 0.9 0 -4 0 8.4 1.1 0 4 0 8.8 0.8 0 4 0 9.8 0.9 1 -4 0 126.09 6.4 -1 -4 0 133.29 6.5 1 -4 0 118.99 6.2 -1 -4 0 122.19 6.2 -1 -4 0 115.39 6.1 1 -4 0 121.79 6.2 1 4 0 127.29 6.2 1 4 0 110.19 6 1 4 0 129.19 6.3 -2 -4 0 3.1 0.6 -2 -4 0 2.6 0.6 2 -4 0 1.9 0.6 2 -4 0 1.1 0.5 2 -4 0 3 0.6 2 4 0 2.3 0.5 2 4 0 2.4 0.6 -3 -4 0 18.3 1.3 3 -4 0 16.1 1.4 3 -4 0 17.2 1.2 -3 -4 0 17.8 1.3 3 -4 0 16.6 1.2 3 4 0 19.7 1.3 3 4 0 18.8 1.3 4 -4 0 134.79 6.8 -4 -4 0 138.29 6.8 4 -4 0 141.89 6.9 4 4 0 140.69 6.8 8 0 -1 0.2 0.4 8 0 -1 0.8 0.5 8 0 -1 -0.1 0.3 8 0 -1 0 0.7 8 0 -1 0.3 0.5 8 0 -1 -0.9 0.3 7 0 -1 1.4 0.6 7 0 -1 0.9 0.5 7 0 -1 0.6 0.5 7 0 -1 1.4 0.5 7 0 -1 1 0.5 7 0 -1 0.6 0.5 7 0 -1 1.5 0.9 7 0 -1 1.8 0.7 7 0 -1 0.5 0.5 7 0 -1 1.3 0.5 6 0 -1 -0.3 0.5 -6 0 1 0.2 0.3 6 0 -1 -0.6 0.4 -6 0 1 -0.3 1.3 6 0 -1 -0.8 0.4 6 0 -1 0.7 0.5 6 0 -1 0.1 0.5 6 0 -1 0.4 0.5 -6 0 1 0.4 0.8 6 0 -1 -0.5 0.5 6 0 -1 -0.6 0.5 6 0 -1 0.6 0.5 6 0 -1 0.4 0.4 6 0 -1 0.3 0.4 6 0 -1 -0.3 0.5 6 0 -1 -0.2 0.4 5 0 -1 -0.4 0.4 -5 0 1 0.1 0.2 5 0 -1 0.7 0.5 5 0 -1 -0.2 0.4 5 0 -1 -0.1 0.4 5 0 -1 0.1 0.5 5 0 -1 -0.1 0.4 5 0 -1 -0.2 0.4 5 0 -1 0.2 0.4 5 0 -1 0 0.4 5 0 -1 -0.5 0.4 5 0 -1 0.3 0.4 5 0 -1 0 0.4 -5 0 1 0.1 0.7 5 0 -1 0.9 0.5 5 0 -1 0.3 0.4 5 0 -1 -0.5 0.3 5 0 -1 0.2 0.5 5 0 -1 2.1 0.5 4 0 -1 0.1 0.5 4 0 -1 0 0.2 4 0 -1 -0.1 0.3 4 0 -1 -0.5 0.3 -4 0 1 0.1 0.2 4 0 -1 0 0.3 4 0 -1 0.3 0.3 4 0 -1 -0.1 0.4 -4 0 1 0.2 0.2 4 0 -1 0.3 0.5 4 0 -1 -0.1 0.3 4 0 -1 0.2 0.3 4 0 -1 0.6 0.3 -4 0 1 0 0.6 -4 0 1 0 0.2 -3 0 1 -0.2 0.2 -3 0 1 -0.3 0.2 -3 0 1 -0.2 0.5 -3 0 1 -0.2 0.2 -2 0 1 -0.3 0.2 -1 0 1 -0.1 0.4 0 0 1 0 0.3 0 0 -1 -0.1 0.1 0 0 -1 0.1 0.1 1 0 1 -0.1 0.3 -1 0 -1 0 0.4 1 0 1 0 0.2 1 0 1 0.1 0.2 -1 0 -1 0.1 0.6 -2 0 -1 0.2 0.2 -2 0 -1 -0.2 0.5 2 0 1 1.1 0.4 -3 0 -1 0.4 0.6 -3 0 -1 0.5 0.2 4 0 1 -0.5 0.3 4 0 1 -0.1 0.4 -4 0 -1 0 1 4 0 1 0.3 0.3 4 0 1 1 0.4 -4 0 -1 0.3 0.7 4 0 1 -0.3 0.3 4 0 1 0.3 0.3 5 0 1 0.2 0.4 5 0 1 0.5 0.4 5 0 1 0 0.3 -5 0 -1 0 0.7 5 0 1 0 0.4 5 0 1 -0.4 0.4 5 0 1 0.2 0.4 5 0 1 0.3 0.4 5 0 1 -0.4 0.3 5 0 1 -0.2 0.3 5 0 1 -0.5 0.4 5 0 1 -0.5 0.4 -5 0 -1 -0.7 1 5 0 1 0.1 0.4 -6 0 -1 -0.4 1.3 -6 0 -1 -0.1 0.7 6 0 1 0.2 0.5 6 0 1 0.2 0.4 6 0 1 -0.6 0.5 6 0 1 0.2 0.4 6 0 1 -0.2 0.5 6 0 1 0.1 0.5 6 0 1 -0.6 0.3 6 0 1 0 0.5 6 0 1 0.3 0.4 6 0 1 0.2 0.4 7 0 1 0.3 0.5 7 0 1 -0.1 0.4 7 0 1 0.3 0.4 7 0 1 0.1 0.5 7 0 1 0.1 0.4 7 0 1 0.4 0.5 7 0 1 0 0.5 7 0 1 -0.3 0.4 8 0 1 0.1 0.3 8 0 1 0.2 0.6 8 0 1 0.1 0.4 8 0 1 -0.1 0.3 8 0 1 0.1 0.3 8 0 1 0.7 0.5 8 -1 -1 53.99 2.9 8 -1 -1 52.39 3 8 -1 -1 53.39 3.2 8 -1 -1 53.29 2.9 8 1 -1 51.29 2.9 8 1 -1 51.39 3.2 8 1 -1 55.39 2.9 8 1 -1 51.79 3 7 -1 -1 4.3 0.7 7 -1 -1 3.8 0.8 7 -1 -1 3.3 0.8 7 -1 -1 4.6 0.8 7 -1 -1 4.9 0.8 7 -1 -1 4.6 0.9 7 -1 -1 3.6 1 7 -1 -1 4 0.7 7 -1 -1 4 0.9 7 1 -1 4.3 1.1 7 1 -1 3.5 0.7 7 1 -1 5.6 0.8 7 1 -1 4.7 0.9 7 1 -1 3.4 0.7 7 1 -1 3.4 0.7 -6 -1 1 270.57 16.7 6 -1 -1 299.97 14.4 6 -1 -1 301.57 14.7 6 -1 -1 305.07 14.5 6 -1 -1 299.87 14.4 6 -1 -1 293.57 14.6 6 -1 -1 301.47 14.4 6 -1 -1 298.17 14.4 6 -1 -1 309.77 14.8 6 -1 -1 308.67 14.6 6 -1 -1 305.77 14.2 6 -1 -1 305.57 14.4 6 -1 -1 301.67 14.4 6 -1 -1 304.17 14.6 6 -1 -1 300.97 14.5 6 -1 -1 303.57 15 6 -1 -1 304.07 14.5 -6 1 1 251.87 16 6 1 -1 300.17 14.6 6 1 -1 274.67 14.4 6 1 -1 288.17 14.4 6 1 -1 302.77 14.4 6 1 -1 280.07 14.3 6 1 -1 286.97 14.8 -6 1 1 278.07 15.4 6 1 -1 268.67 14.4 5 -1 -1 55.09 3 5 -1 -1 55.19 3 5 -1 -1 52.89 3 -5 -1 1 49.9 4.6 5 -1 -1 54.69 3.2 5 -1 -1 53.49 3.1 5 -1 -1 54.19 3.1 -5 -1 1 52.49 3 5 -1 -1 54.99 3.4 5 -1 -1 50.59 3.2 5 -1 -1 53.79 3 5 -1 -1 52.29 3.3 5 -1 -1 52.09 2.9 5 -1 -1 51.99 3 5 -1 -1 54.49 3 5 -1 -1 52.89 3.1 5 -1 -1 53.19 3.1 5 -1 -1 58.69 3.1 5 -1 -1 52.49 3.4 5 -1 -1 55.79 2.8 5 -1 -1 55.09 2.9 5 -1 -1 54.89 3.1 -5 1 1 48.9 5.6 5 1 -1 51.49 2.9 -5 1 1 49.99 4.1 -5 1 1 49.99 3.3 -5 1 1 49.9 2.9 5 1 -1 50.29 2.9 5 1 -1 48.9 3 5 1 -1 51.79 3 5 1 -1 47.1 2.9 5 1 -1 51.69 3.3 5 1 -1 52.79 3.1 -5 1 1 53.79 3.7 4 -1 -1 38 2.2 4 -1 -1 37.6 2.2 4 -1 -1 37.4 2.3 4 -1 -1 38.9 2.2 4 -1 -1 40.1 2.2 4 -1 -1 37.1 2.3 -4 -1 1 43.2 3.6 4 -1 -1 36.7 2.5 4 -1 -1 40.7 2.1 4 -1 -1 38.8 2.4 4 -1 -1 40.3 2.3 4 -1 -1 37.7 2.3 4 -1 -1 39.2 2.2 4 -1 -1 37.3 2.4 4 -1 -1 39.5 2.4 4 -1 -1 41.2 2.3 -4 -1 1 40.4 2.2 4 -1 -1 38.6 2.3 4 -1 -1 37.4 2.2 4 -1 -1 37.2 2.1 4 -1 -1 39.7 2.2 4 -1 -1 40.1 2.2 -4 1 1 35.6 2 4 1 -1 35.2 2.4 4 1 -1 34.3 2.2 4 1 -1 36.2 2.3 4 1 -1 38.2 2.2 4 1 -1 37 2.2 -4 1 1 38.1 2.7 4 1 -1 36.9 2.1 -4 1 1 42.3 3.1 -4 1 1 38.9 4.2 -4 1 1 38.7 2.9 -3 -1 1 919.81 42.5 -3 1 1 951 42.6 3 1 -1 762.22 42.4 -3 1 1 881.01 43 -3 1 1 954.5 42.4 3 1 -1 899.31 45.7 -3 1 1 886.81 43.2 -3 1 1 888.31 44.4 -3 1 1 923.81 42.9 -2 -1 1 100.49 5 -2 1 1 107.39 5.4 2 1 -1 109.99 8 2 1 -1 108.39 7.4 -2 1 1 106.29 5.1 2 1 -1 86.09 4.9 -2 1 1 101.09 6 -2 1 1 105.99 5 -2 1 1 97.99 5.4 1 -1 -1 5949.9 281.77 -1 -1 1 5675.03 281.67 1 -1 -1 5987 282.27 -1 -1 1 6022.2 281.87 -1 1 1 6113.29 282.27 -1 1 1 6017.2 281.87 -1 1 1 6034.3 281.67 -1 1 1 5893.21 283.57 1 1 -1 6024.8 286.67 1 1 -1 6055.49 282.17 0 -1 -1 5159.78 240.38 0 -1 -1 4981.6 240.98 0 -1 1 5019.2 240.48 0 -1 1 5071.19 240.58 0 1 -1 5362.66 240.58 0 1 1 5194.68 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11 214.48 10.2 1 1 11 185.98 10.3 -1 1 -11 197.18 10.4 -1 1 -11 198.98 9.9 -1 1 -11 202.28 10.1 1 1 11 206.68 10.2 -2 -1 -11 40 2.3 2 -1 11 36.6 2.2 -2 -1 -11 38.9 2.1 -2 -1 -11 34.9 2.4 2 -1 11 38.3 2.3 2 -1 11 36.4 2.2 2 1 11 33.8 2.4 2 1 11 39 2.3 2 1 11 37.3 2.3 -2 1 -11 38.1 2.6 -2 1 -11 34.8 2.3 -2 1 -11 34.9 2.1 -3 -1 -11 38.7 2.1 3 -1 11 43.5 2.3 -3 -1 -11 41.8 2.3 -3 -1 -11 37 2.4 3 -1 11 34.2 2.2 3 -1 11 42 2.3 -3 1 -11 38 2.1 -3 1 -11 39 2.5 3 1 11 42.7 2.4 3 1 11 37.3 2.4 -3 1 -11 33.2 2.2 3 1 11 38.3 2.3 4 -1 11 8.5 0.8 4 -1 11 9.6 0.8 -4 -1 -11 6.5 0.7 -4 -1 -11 7.6 0.6 -4 1 -11 8.1 0.6 4 1 11 5.5 0.7 -4 1 -11 8.3 1 4 1 11 9 0.9 5 -2 -11 0.1 0.4 5 -2 -11 0.4 0.3 5 -2 -11 0.7 0.4 5 2 -11 0.3 0.4 5 2 -11 0.6 0.4 4 -2 -11 9.2 0.9 4 -2 -11 7.9 1 4 -2 -11 8.5 0.7 4 2 -11 9 1 4 2 -11 9.7 1 3 -2 -11 0.6 0.5 3 -2 -11 1.1 0.5 3 -2 -11 0.7 0.4 3 2 -11 0.8 0.5 3 2 -11 0.5 0.5 2 -2 -11 107.79 5.4 2 -2 -11 98.99 5.5 -2 -2 11 105.29 5.5 -2 -2 11 96.69 5.2 -2 -2 11 106.59 5.3 2 -2 -11 102.39 5.2 2 2 -11 109.29 5.5 2 2 -11 100.79 5.4 2 2 -11 104.29 5.4 1 -2 -11 301.87 15.1 1 -2 -11 314.47 15.4 -1 -2 11 311.57 15.2 1 -2 -11 326.27 15.6 -1 -2 11 312.47 15.4 -1 -2 11 323.17 15.3 1 2 -11 309.07 15.5 1 2 -11 321.07 15.5 1 2 -11 325.77 15.5 0 -2 11 136.09 6.5 0 -2 -11 118.79 6.3 0 -2 11 128.49 6.4 0 -2 -11 134.99 6.6 0 -2 -11 134.59 6.8 0 -2 11 128.09 6.6 0 2 -11 134.79 6.8 0 2 -11 122.09 6.5 0 2 11 113.99 6.4 0 2 -11 138.39 6.7 1 -2 11 5.1 0.6 1 -2 11 5.5 0.8 -1 -2 -11 7.6 0.8 1 -2 11 4.2 0.7 -1 -2 -11 6.2 1 1 2 11 4.9 0.7 -1 2 -11 5.9 0.9 1 2 11 5.6 1 -1 2 -11 4.6 0.7 -1 2 -11 6.2 0.9 2 -2 11 71.89 3.6 -2 -2 -11 67.09 3.7 2 -2 11 70.69 3.7 -2 -2 -11 73.59 3.9 2 2 11 70.09 3.7 2 2 11 68.69 3.9 -2 2 -11 70.09 3.9 -2 2 -11 70.29 3.8 3 -2 11 35.7 1.9 -3 -2 -11 33.9 2.1 -3 -2 -11 34.6 1.9 3 -2 11 33.4 1.9 3 2 11 34.8 1.9 3 2 11 34.7 2.1 -3 2 -11 34 2 -3 2 -11 32.9 2 1 -3 -11 3.4 0.6 -1 -3 11 3.9 0.8 1 3 -11 3.4 0.7 -1 3 11 3.4 0.6 6 0 -12 0.1 0.4 6 0 -12 -0.2 0.4 5 0 -12 481.65 22.9 5 0 -12 469.35 22.7 5 0 -12 464.05 22.4 4 0 -12 1.5 0.4 4 0 -12 2 0.7 4 0 -12 1.2 0.6 3 0 -12 49.5 2.6 3 0 -12 49.99 3.2 3 0 -12 45.9 2.8 2 0 -12 674.33 32.1 2 0 -12 698.23 32.5 2 0 -12 634.94 32 2 0 -12 675.63 31.9 1 0 -12 315.87 15.2 1 0 -12 318.67 14.7 1 0 -12 289.97 14.7 1 0 -12 291.87 14.8 0 0 12 244.28 12.8 0 0 -12 251.67 12.8 0 0 -12 256.47 13.2 0 0 -12 281.07 12.7 0 0 12 262.47 12.8 0 0 12 280.77 13 -1 0 -12 36 2.5 1 0 12 38 2.2 -1 0 -12 35.1 2.1 1 0 12 36.7 2.3 -1 0 -12 41 2.1 1 0 12 34.4 2.2 -2 0 -12 17.1 1.6 2 0 12 18.5 1.4 2 0 12 18.8 1.3 -2 0 -12 20.6 1.3 -2 0 -12 22.4 1.3 2 0 12 22.4 1.5 3 0 12 0.4 0.4 3 0 12 0.2 0.3 -3 0 -12 0.3 0.5 -3 0 -12 0.4 0.3 3 0 12 0.1 0.3 -3 0 -12 0.3 0.3 4 0 12 34.1 2 -4 0 -12 32.7 1.8 5 -1 -12 26.7 1.5 5 -1 -12 23.8 1.5 5 -1 -12 25.6 1.8 5 1 -12 26.6 1.7 5 1 -12 23.9 1.7 5 1 -12 25 1.6 4 -1 -12 79.49 4.5 4 -1 -12 81.69 4.2 4 -1 -12 80.29 4.3 4 1 -12 80.19 4.3 4 1 -12 86.69 4.4 4 1 -12 83.29 4.5 3 -1 -12 219.18 10.6 3 -1 -12 215.98 10.7 3 -1 -12 209.08 11 3 1 -12 225.68 11.1 3 1 -12 228.08 10.9 3 1 -12 210.48 10.7 2 -1 -12 136.69 7 2 -1 -12 142.29 6.9 2 -1 -12 134.39 7.2 2 1 -12 134.99 6.8 2 1 -12 143.19 7.4 2 1 -12 142.49 7.1 1 -1 -12 395.86 20.2 -1 -1 12 422.86 20 1 -1 -12 412.86 19.8 -1 -1 12 390.26 19.9 1 -1 -12 428.76 20 -1 -1 12 414.36 19.9 1 1 -12 428.86 20.4 1 1 -12 424.86 20.1 1 1 -12 411.16 19.8 0 -1 12 3.7 0.6 0 -1 -12 3.8 0.6 0 -1 -12 3.6 0.6 0 -1 12 3.4 0.6 0 -1 12 2.7 0.6 0 1 -12 3.3 0.9 0 1 -12 4 0.7 0 1 -12 3.3 0.5 1 -1 12 6.4 0.8 1 -1 12 6.3 0.7 -1 -1 -12 7 0.7 1 -1 12 5.7 0.8 -1 -1 -12 7.7 0.9 1 1 12 6.3 0.8 -1 1 -12 6.5 1 1 1 12 7.8 0.9 -1 1 -12 7.3 0.9 -1 1 -12 6.1 0.6 2 -1 12 16.8 1.2 -2 -1 -12 15.7 1.1 -2 -1 -12 17.7 1.2 2 -1 12 16.4 1.2 2 -1 12 14.2 1.1 2 1 12 16.8 1.3 -2 1 -12 14.1 1 -2 1 -12 14.4 1.2 2 1 12 16.1 1.3 -2 1 -12 15.6 1.4 -3 -1 -12 0.7 0.3 -3 -1 -12 0.5 0.3 3 -1 12 0.9 0.4 3 -1 12 1.6 0.4 3 1 12 1.1 0.4 -3 1 -12 1.9 0.6 -3 1 -12 1 0.3 3 1 12 1.7 0.4 -4 -2 12 5.6 0.7 -4 -2 12 5.3 0.5 4 -2 -12 5.9 0.6 4 2 -12 6.7 0.7 4 2 -12 6.1 0.7 -3 -2 12 8.1 0.7 3 -2 -12 9 0.9 3 -2 -12 8.7 1 3 -2 -12 8 0.7 -3 -2 12 8.6 0.8 3 2 -12 10 1 3 2 -12 10.4 1 2 -2 -12 162.98 8.1 2 -2 -12 173.98 8 -2 -2 12 159.98 7.9 -2 -2 12 153.78 8 2 -2 -12 163.48 7.8 -2 -2 12 143.99 7.8 2 2 -12 156.78 8.1 2 2 -12 169.38 8.1 2 2 -12 173.08 8.1 1 -2 -12 7 0.9 1 -2 -12 8.5 0.9 -1 -2 12 6.4 0.8 -1 -2 12 7.4 0.7 1 -2 -12 7 0.7 -1 -2 12 7 0.7 1 2 -12 7.3 0.9 1 2 -12 8.5 1 1 2 -12 6.7 0.8 -1 2 12 7.1 0.8 0 -2 -12 26.6 1.7 0 -2 12 21.1 1.8 0 -2 12 29 1.6 0 -2 -12 27.7 1.8 0 -2 12 24.8 1.5 0 2 12 24.6 1.8 0 2 -12 25.7 1.7 0 2 -12 27 1.7 0 2 12 28.9 1.7 1 -2 12 7.8 0.7 1 -2 12 7.6 0.7 -1 -2 -12 7.7 0.9 -1 -2 -12 8.5 0.8 1 2 12 6.8 0.9 -1 2 -12 9 0.9 1 2 12 8 0.8 -1 2 -12 8.3 0.9 2 -2 12 75.59 3.7 2 -2 12 70.19 3.7 -2 -2 -12 75.79 3.7 2 2 12 73.49 3.7 -2 2 -12 71.99 3.9 -2 2 -12 70.19 3.7 5 0 -13 -0.1 0.4 5 0 -13 -0.4 0.5 4 0 -13 0.5 0.5 4 0 -13 0.3 0.5 4 0 -13 0.5 0.3 3 0 -13 1.3 0.6 3 0 -13 -0.2 0.3 3 0 -13 -0.3 0.5 2 0 -13 0.4 0.3 2 0 -13 -0.5 0.4 2 0 -13 0 0.5 1 0 -13 0.1 0.3 1 0 -13 0 0.6 0 0 -13 0.5 0.3 0 0 13 0.5 0.4 0 0 -13 0 0.5 0 0 13 0.3 0.4 -1 0 -13 0.2 0.3 1 0 13 -0.4 0.4 1 0 13 0.5 0.4 1 0 13 0.1 0.4 -1 0 -13 0 0.3 -1 0 -13 0.2 0.5 -2 0 -13 -0.1 0.4 2 0 13 0 0.3 -2 0 -13 0 0.3 2 0 13 0.1 0.3 -3 0 -13 0.3 0.3 3 0 13 -0.2 0.3 4 -1 -13 0.9 0.5 4 -1 -13 0.3 0.3 4 -1 -13 0.3 0.3 4 1 -13 0 0.4 4 1 -13 0 0.4 3 -1 -13 124.69 6 3 -1 -13 120.69 6.1 3 -1 -13 110.89 6.3 3 1 -13 128.49 6.4 3 1 -13 128.49 6.3 -2 -1 13 0 0.3 2 -1 -13 0 0.3 2 -1 -13 0.4 0.5 2 -1 -13 0.3 0.4 -2 -1 13 1.1 0.4 2 1 -13 -0.2 0.4 2 1 -13 0.5 0.5 1 -1 -13 37.9 2.5 -1 -1 13 43.6 2.3 1 -1 -13 41.9 2.3 1 -1 -13 44.3 2.2 -1 -1 13 36.3 2.2 -1 -1 13 39.3 2.2 1 1 -13 38.6 2.1 1 1 -13 46.6 2.7 1 1 -13 40.3 2.4 -1 1 13 33.4 2.2 0 -1 13 16.6 1.2 0 -1 13 17.7 1.2 0 -1 -13 19.3 1.2 0 -1 -13 17.3 1.3 0 -1 13 18.8 1.3 0 1 -13 19.8 1.5 0 1 -13 18.2 1.4 0 1 -13 17.7 1.1 0 1 13 19 1.4 0 1 13 18.8 1.3 1 -1 13 43.4 2.6 -1 -1 -13 50.99 2.7 1 -1 13 53.89 2.7 -1 -1 -13 50.89 2.6 1 -1 13 48.2 2.7 -1 1 -13 45.6 2.7 -1 1 -13 55.79 3 1 1 13 55.89 2.8 1 1 13 50.69 2.8 -1 1 -13 46.9 2.5 2 -1 13 22.1 1.6 2 -1 13 25.5 1.5 -2 -1 -13 24.7 1.4 -2 -1 -13 24.7 1.5 2 1 13 25.5 1.5 -2 1 -13 26.6 1.7 2 1 13 25.6 1.5 -2 1 -13 26.3 1.6 2 -2 -13 102.29 5.1 -2 -2 13 98.89 5.1 2 2 -13 108.09 5.2 -1 -2 13 10.7 0.8 1 -2 -13 11.2 0.9 -1 2 13 10.5 0.9 1 2 -13 10.8 0.9 0 -2 13 13.7 1 0 -2 -13 16 1.1 0 2 -13 16.1 1.1 0 2 13 14.1 1 4 0 -14 8.8 1 3 0 -14 58.59 3.2 3 0 -14 55.49 2.9 2 0 -14 8.9 1.1 -2 0 14 8.3 0.8 -2 0 14 8.8 0.8 2 0 -14 10.2 0.7 1 0 -14 18.7 1.4 1 0 -14 18.8 1.1 -1 0 14 17 1.2 -1 0 14 17.4 1.2 0 0 -14 80.09 3.8 0 0 14 69.99 3.8 0 0 14 74.19 3.9 0 0 -14 75.59 4 1 0 14 97.39 5 -1 0 -14 101.79 4.9 -3 -1 14 63.49 3.5 3 -1 -14 71.19 3.4 3 1 -14 69.59 3.8 2 -1 -14 1.5 0.3 -2 -1 14 1.7 0.3 -2 -1 14 1.9 0.4 2 -1 -14 2.1 0.4 -2 1 14 1.7 0.5 -2 1 14 1.6 0.4 2 1 -14 2.7 0.5 2 1 -14 2.2 0.6 -1 -1 14 4.2 0.6 1 -1 -14 4.7 0.5 1 -1 -14 4.2 0.5 -1 -1 14 5.1 0.5 1 1 -14 5.9 0.8 -1 1 14 4.3 0.6 -1 1 14 5.3 0.6 1 1 -14 4.9 0.7 0 -1 -14 2.2 0.4 0 -1 -14 1.8 0.4 0 -1 14 2.2 0.4 0 1 14 1.6 0.4 0 1 14 1.6 0.4 0 1 -14 2.5 0.6 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 C2 O1 C1 104.22(3) . . C4 N1 C1 104.28(3) 3_666 . N1 C1 O1 115.98(4) . . H1 C1 O1 116.7(4) . . H1 C1 N1 127.3(4) . . C3 C2 O1 126.87(4) . . C4 C2 O1 107.36(4) 3_666 . C4 C2 C3 125.77(4) 3_666 . C4 C3 C2 112.57(4) . . H3 C3 C2 122.6(4) . . H3 C3 C4 124.8(4) . . C2 C4 N1 108.16(3) 3_666 3_666 C3 C4 N1 130.17(4) . 3_666 C3 C4 C2 121.66(4) . 3_666 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 C1 1.3621(5) . O1 C2 1.3731(5) . N1 C1 1.2911(6) . N1 C4 1.4011(5) 3_666 C1 H1 1.077(6) . C2 C3 1.3830(6) . C2 C4 1.4036(6) 3_666 C3 C4 1.3951(6) . C3 H3 1.074(6) . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O1 C1 N1 C4 0.18(4) . . . 3_666 O1 C2 C3 C4 178.79(4) . . . . O1 C2 C4 N1 0.22(4) . . 3_666 . O1 C2 C4 C3 -178.91(3) . . 3_666 3_666 N1 C4 C2 C3 179.45(3) . 3_666 . . N1 C4 C3 C2 179.20(5) 3_666 . . . C2 C3 C4 C2 0.28(4) . . . 3_666 C2 C4 C3 C2 0.28(4) 3_666 . . .