#------------------------------------------------------------------------------ #$Date: 2023-09-06 04:59:59 +0300 (Wed, 06 Sep 2023) $ #$Revision: 286222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300718.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300718 loop_ _publ_author_name 'Ruth, Paul Niklas' 'Graw, Nico' 'Ernemann, Tobias' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Indium K\a radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors ; _journal_issue 5 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S1600576723007215 _journal_volume 56 _journal_year 2023 _chemical_absolute_configuration S _chemical_formula_moiety 'C3 H7 N O2' _chemical_formula_sum 'C3 H7 N O2' _chemical_formula_weight 89.10 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.789(2) _cell_length_b 5.958(2) _cell_length_c 12.286(3) _cell_measurement_reflns_used 9614 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 33.4935 _cell_measurement_theta_min 2.395 _cell_volume 423.8(2) _computing_cell_refinement 'Bruker SAINT V8.40B' _computing_data_collection 'Bruker APEX2 v2012.2' _computing_data_reduction 'Bruker SAINT V8.40B' _computing_molecular_graphics 'VESTA 3.5.7' _computing_publication_material 'VESTA 3.5.7' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)' _diffrn_ambient_temperature 100(2) _diffrn_detector_type 'Dectris Eiger 2 CdTe 1M' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type InK\a _diffrn_radiation_wavelength 0.5134 _diffrn_reflns_av_R_equivalents 0.0371 _diffrn_reflns_av_unetI/netI 0.0202 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 35004 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 17.941 _diffrn_reflns_theta_max 34.788 _diffrn_reflns_theta_min 2.395 _diffrn_source 'Excillum In Metaljet D2 70 kV' _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_T_max 0.9943 _exptl_absorpt_correction_T_min 0.9402 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.397 _exptl_crystal_description block _exptl_crystal_F_000 192 _exptl_crystal_size_max 0.214 _exptl_crystal_size_mid 0.155 _exptl_crystal_size_min 0.128 _refine_diff_density_max 0.560 _refine_diff_density_min -0.152 _refine_diff_density_rms 0.070 _refine_ls_abs_structure_details ; Flack x determined using 1817 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.3(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 64 _refine_ls_number_reflns 4857 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0301 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0737 _refine_ls_wR_factor_ref 0.0751 _reflns_Friedel_coverage 0.759 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 4437 _reflns_number_total 4857 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5354sup1.cif _cod_data_source_block LAla_eiger _cod_database_code 2300718 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.987 _shelx_estimated_absorpt_t_max 0.992 _shelx_res_file ; TITL L-Alanin sad5.res created by SHELXL-2019/1 at 11:07:02 on 29-Nov-2022 CELL 0.51340 5.789 5.958 12.286 90.0000 90.0000 90.0000 ZERR 4 0.002 0.002 0.003 0.0000 0.0000 0.0000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O UNIT 12 28 4 8 TEMP -173.15 SIZE 0.128 0.155 0.214 LIST 4 ACTA L.S. 10 FMAP 2 WGHT 0.044700 FVAR 1.29040 C1 1 0.696737 0.264690 0.409064 11.00000 0.01296 0.01584 = 0.02170 0.00343 -0.00057 0.00139 AFIX 137 H1A 2 0.580859 0.148300 0.395078 11.00000 0.02287 H1B 2 0.691909 0.307365 0.486065 11.00000 0.02679 H1C 2 0.850563 0.206708 0.391219 11.00000 0.02585 AFIX 0 C2 1 0.645204 0.469592 0.338787 11.00000 0.00797 0.01378 = 0.01154 -0.00141 -0.00003 0.00058 AFIX 13 H2 2 0.659461 0.425843 0.260495 11.00000 0.02155 AFIX 0 C3 1 0.399510 0.556207 0.358968 11.00000 0.00801 0.01426 = 0.01044 -0.00020 0.00008 0.00092 N1 3 0.816034 0.649654 0.362287 11.00000 0.00850 0.01484 = 0.01391 -0.00071 0.00000 -0.00059 AFIX 137 H1D 2 0.961406 0.596119 0.351323 11.00000 0.03244 H1E 2 0.800879 0.694740 0.432693 11.00000 0.02835 H1F 2 0.790333 0.768268 0.317223 11.00000 0.02009 AFIX 0 O1 4 0.238688 0.443984 0.315563 11.00000 0.00842 0.02080 = 0.01893 -0.00442 -0.00120 -0.00103 O2 4 0.374484 0.727773 0.416114 11.00000 0.01338 0.01844 = 0.01694 -0.00566 0.00131 0.00226 HKLF 4 REM L-Alanin REM wR2 = 0.0751, GooF = S = 1.081, Restrained GooF = 1.081 for all data REM R1 = 0.0301 for 4437 Fo > 4sig(Fo) and 0.0334 for all 4857 data REM 64 parameters refined using 0 restraints END WGHT 0.0447 0.0000 REM Highest difference peak 0.560, deepest hole -0.152, 1-sigma level 0.070 Q1 1 0.3195 0.5028 0.3382 11.00000 0.05 0.56 Q2 1 0.3927 0.6455 0.3817 11.00000 0.05 0.49 Q3 1 0.5038 0.5292 0.3491 11.00000 0.05 0.43 Q4 1 0.3047 0.7710 0.4206 11.00000 0.05 0.40 Q5 1 0.6771 0.3761 0.3717 11.00000 0.05 0.40 Q6 1 0.6490 0.4610 0.2971 11.00000 0.05 0.38 Q7 1 0.7408 0.5574 0.3531 11.00000 0.05 0.36 Q8 1 0.1810 0.4951 0.3398 11.00000 0.05 0.36 Q9 1 0.4431 0.7545 0.4278 11.00000 0.05 0.35 Q10 1 0.8142 0.6575 0.4004 11.00000 0.05 0.34 Q11 1 0.2483 0.4492 0.2727 11.00000 0.05 0.34 Q12 1 0.1597 0.4868 0.3061 11.00000 0.05 0.32 Q13 1 0.2957 0.4048 0.2887 11.00000 0.05 0.31 Q14 1 0.3835 0.6717 0.4341 11.00000 0.05 0.31 Q15 1 0.3705 0.7231 0.4551 11.00000 0.05 0.30 Q16 1 0.1798 0.4223 0.3024 11.00000 0.05 0.28 Q17 1 0.6225 0.2222 0.4185 11.00000 0.05 0.28 Q18 1 0.6953 0.2736 0.4497 11.00000 0.05 0.26 Q19 1 0.6476 0.4347 0.3842 11.00000 0.05 0.24 Q20 1 0.8944 0.6193 0.3594 11.00000 0.05 0.23 ; _shelx_res_checksum 4020 _shelx_hkl_file ; 1 0 0 0.03203 0.24312 5 1 0 0 -0.0304 0.04778 6 -1 0 0 0.37075 0.07004 7 -1 0 0 -0.0697 0.17145 4 -2 0 0 5025.43 127.521 7 -2 0 0 5061.74 128.855 4 -2 0 0 5036.48 129.345 5 2 0 0 5015.37 127.545 6 2 0 0 5344.51 129.397 5 3 0 0 1.15927 0.60230 4 3 0 0 2.00363 0.84505 5 -3 0 0 1.55964 0.24151 6 -3 0 0 1.35195 0.19486 7 3 0 0 1.91329 0.24596 7 -3 0 0 2.33701 0.89395 4 -3 0 0 1.09177 0.58473 5 -4 0 0 295.816 10.2461 4 -4 0 0 298.863 7.95738 6 4 0 0 297.311 10.2160 4 4 0 0 306.310 11.0368 5 4 0 0 307.262 7.89124 7 -5 0 0 -0.0147 0.88832 4 5 0 0 0.05133 1.11003 4 -5 0 0 0.18379 1.09062 5 -5 0 0 -0.1054 0.20984 6 5 0 0 0.05754 1.06668 5 5 0 0 0.37808 0.24865 7 -6 0 0 0.17936 1.69560 5 6 0 0 0.80766 1.59288 5 6 0 0 0.71608 0.28909 7 6 0 0 0.59627 1.49030 4 -6 0 0 0.94782 1.37727 4 -6 0 0 0.77474 0.30596 6 7 0 0 -0.1536 2.15928 5 7 0 0 -0.5090 1.79526 4 -7 0 0 -1.4529 1.93696 4 -7 0 0 -0.5634 1.97467 5 -7 0 0 0.08237 0.31303 6 -7 0 0 -0.0148 0.27656 11 8 0 0 25.4371 4.48025 5 -8 0 0 28.9956 4.55728 4 -8 0 0 32.4423 5.20275 5 -8 0 0 30.8002 1.56111 6 -8 0 0 29.9588 1.25051 11 8 0 0 24.2786 4.57955 4 8 0 0 28.8369 1.41511 7 9 0 0 0.06033 0.46410 7 -9 0 0 0.20491 4.23642 5 -9 0 0 0.12286 3.41668 4 -9 0 0 0.12178 0.40633 11 9 0 0 -0.9800 3.40964 4 -9 0 0 0.17409 0.51452 6 9 0 0 -0.8296 3.61047 5 10 0 0 1.77270 0.72171 7 10 0 0 2.42198 5.76999 4 -10 0 0 4.13101 5.96427 5 -10 0 0 2.60011 0.77887 6 -10 0 0 3.19111 0.63963 11 11 0 0 -0.9357 0.64249 7 -11 0 0 0.40587 0.78028 6 -12 0 0 0.37621 0.98375 6 12 0 0 1.55159 0.86717 7 0 -1 0 -0.0598 0.15846 4 0 -1 0 0.03382 0.05584 6 0 -1 0 -0.0032 0.03487 7 0 1 0 0.05837 0.05167 6 0 1 0 -0.0023 0.15861 5 2 -1 0 5668.71 142.049 5 -2 1 0 5467.16 140.003 6 -2 -1 0 5321.68 141.409 4 -2 -1 0 5624.65 139.873 11 2 -1 0 5599.18 139.920 10 2 -1 0 5579.39 141.504 4 -2 -1 0 5773.09 142.036 5 2 1 0 6046.70 142.136 5 2 1 0 5493.61 140.026 6 -2 -1 0 5346.85 139.980 7 2 -1 0 5509.91 139.990 7 2 1 0 5714.69 141.552 4 -3 1 0 54.4999 3.31439 5 3 -1 0 52.4489 1.51126 10 -3 1 0 48.7036 1.58174 6 -3 1 0 51.9736 1.62701 6 3 -1 0 56.3536 1.61608 7 -3 -1 0 55.9617 1.65396 6 -3 -1 0 50.8468 1.57672 7 -3 -1 0 54.6422 1.45898 11 3 -1 0 54.5878 2.98520 4 3 1 0 50.2288 2.93428 4 3 1 0 52.7444 1.63000 6 3 1 0 55.2434 1.59504 7 -3 -1 0 53.4116 2.93884 4 3 1 0 54.6490 3.29791 5 -3 -1 0 58.0043 3.44908 5 3 -1 0 56.2915 3.36757 5 3 -1 0 50.7853 1.57834 7 -3 1 0 50.7323 2.89014 4 4 1 0 483.359 15.3251 4 4 1 0 499.366 12.7587 7 -4 1 0 507.292 12.8542 6 4 1 0 519.241 16.1945 5 -4 -1 0 503.282 15.3544 4 -4 -1 0 482.677 12.8362 6 4 -1 0 524.418 16.3504 5 -4 1 0 508.808 15.4664 4 -4 1 0 471.610 15.9133 5 -4 -1 0 500.012 12.5977 11 4 -1 0 498.271 15.2746 4 4 -1 0 471.634 12.6555 10 4 -1 0 494.913 12.7926 7 -5 1 0 398.438 10.2922 6 -5 1 0 400.661 14.2078 5 -5 -1 0 397.798 13.3113 4 -5 -1 0 368.291 13.9629 5 -5 -1 0 389.870 9.97942 11 5 1 0 397.199 14.1561 5 5 -1 0 393.373 14.2750 5 5 -1 0 394.988 10.2046 7 5 1 0 387.033 10.1690 7 -5 1 0 380.317 13.2390 4 -5 -1 0 386.486 10.2799 6 5 1 0 379.880 13.3304 4 5 -1 0 375.966 13.0753 4 -6 -1 0 1.70818 1.93434 5 6 -1 0 0.91554 1.54810 4 6 1 0 2.34864 1.87325 5 6 -1 0 1.35853 1.83146 5 -6 1 0 1.50489 1.58893 5 -6 1 0 0.94155 0.34825 6 -6 -1 0 1.48946 0.27667 11 6 1 0 1.53553 0.37052 7 -6 -1 0 1.36234 0.37879 6 -6 -1 0 0.90751 1.34955 4 6 1 0 1.11388 1.58833 4 -6 1 0 1.06433 1.55329 4 6 -1 0 1.36960 0.37039 7 -7 1 0 314.638 13.6318 5 7 -1 0 282.728 13.2381 5 7 1 0 309.500 12.5683 4 -7 1 0 295.352 12.3161 4 7 1 0 290.409 13.1765 5 -7 -1 0 298.881 7.82840 11 7 -1 0 304.495 12.3817 4 -7 -1 0 293.028 13.3267 5 7 -1 0 297.972 8.18819 7 -7 -1 0 288.815 12.0849 4 -7 -1 0 304.466 8.27391 6 -8 1 0 11.4248 3.84098 5 -8 -1 0 7.64643 2.91037 4 8 -1 0 9.92207 0.96159 7 -8 -1 0 9.80094 0.97368 6 -8 1 0 10.6215 1.07852 6 -8 -1 0 9.54281 3.82734 5 8 1 0 9.88938 0.87196 7 -8 -1 0 11.8228 0.68445 11 8 -1 0 16.0199 4.10013 4 8 1 0 9.44527 3.06201 5 8 1 0 8.41260 3.11459 4 -8 1 0 7.37348 3.09104 4 8 -1 0 13.0144 4.13420 5 -9 1 0 -1.4923 3.47902 4 9 1 0 1.04030 3.56385 4 -9 1 0 0.42414 0.50899 6 9 -1 0 -0.7255 3.81532 4 -9 -1 0 0.33544 0.36697 11 -9 -1 0 0.30721 0.51568 6 9 1 0 -0.4692 3.13300 5 -9 -1 0 0.94248 3.09256 4 -9 -1 0 -0.3166 4.15778 5 -9 1 0 0.56936 0.47453 11 -9 1 0 0.90476 3.99598 5 9 -1 0 -0.4023 4.02114 5 9 -1 0 0.83789 0.50552 7 9 1 0 -0.1095 0.44453 7 -10 1 0 1.44829 0.60639 11 10 1 0 -1.5306 5.39594 4 -10 1 0 5.17514 5.97327 5 -10 1 0 0.76785 0.69206 6 10 -1 0 1.53305 0.65910 7 -10 -1 0 2.43676 5.88868 5 -10 -1 0 2.19573 0.78837 6 10 -1 0 -0.2546 5.24913 4 10 1 0 1.08455 0.62419 7 11 -1 0 0.93216 0.74753 7 -11 1 0 1.36350 0.87272 6 11 1 0 0.32222 0.69310 7 -11 -1 0 0.96034 0.82408 6 -12 1 0 10.1208 1.49553 6 12 1 0 13.4621 1.51881 7 -12 -1 0 12.8783 1.66466 6 12 -1 0 12.2184 1.42251 7 0 2 0 69.4733 1.90283 6 0 2 0 71.6756 3.06717 5 0 -2 0 67.3132 1.85665 7 0 -2 0 68.2218 2.79149 4 -1 2 0 1.36130 0.17521 6 -1 -2 0 1.53977 0.17380 7 1 -2 0 1.65597 0.18365 7 1 2 0 1.51772 0.19608 6 -1 2 0 1.18292 0.50194 5 -1 -2 0 1.38022 0.13700 8 -1 -2 0 1.08398 0.41103 4 1 2 0 0.82742 0.43289 5 -1 -2 0 1.31652 0.63085 5 1 -2 0 1.52609 0.50505 5 -1 2 0 1.34412 0.43414 4 1 2 0 1.67207 0.63573 4 1 -2 0 1.63897 0.59314 4 2 -2 0 4.21638 0.28293 7 2 -2 0 7.34290 1.52155 5 -2 2 0 6.61705 1.35397 4 2 2 0 4.76761 0.35098 7 2 -2 0 4.29307 0.22871 10 -2 -2 0 5.31121 1.14249 4 2 -2 0 10.4724 2.59124 5 2 2 0 4.42678 0.19995 11 -2 2 0 4.41274 0.30480 6 2 2 0 4.02578 1.01171 4 -2 -2 0 4.34156 1.17599 5 2 2 0 5.19684 0.38926 6 -2 2 0 4.99484 0.36735 7 -2 2 0 2.69701 0.76688 4 2 2 0 5.19938 1.16252 5 -2 -2 0 4.01727 0.31542 7 -2 2 0 4.60139 0.24029 10 -3 -2 0 206.691 5.41870 6 3 2 0 199.416 7.33743 4 -3 -2 0 193.120 7.20697 4 3 2 0 201.931 7.82333 5 3 2 0 199.462 5.41292 6 -3 2 0 195.050 5.35859 6 3 -2 0 196.712 5.22032 10 3 -2 0 196.590 5.34031 7 -3 2 0 211.685 7.45200 4 -3 2 0 209.253 5.37778 7 3 2 0 208.479 5.33894 7 -3 -2 0 203.901 7.91694 5 3 -2 0 209.903 8.07295 5 4 -2 0 86.4837 4.47103 4 4 2 0 80.8578 2.34789 7 4 -2 0 80.3794 4.90394 5 4 2 0 91.4232 5.06896 5 4 2 0 80.2417 4.40891 4 -4 -2 0 79.7703 2.43428 6 -4 -2 0 75.1807 4.23597 4 -4 2 0 76.9293 4.32873 4 -4 2 0 79.9177 4.76195 5 -4 -2 0 80.3857 4.87209 5 4 -2 0 75.1284 2.19993 10 5 2 0 217.578 8.83641 4 -5 2 0 208.260 8.69514 4 -5 -2 0 202.024 9.38793 5 5 -2 0 210.921 9.52617 5 -5 2 0 205.522 9.24003 5 5 -2 0 205.055 5.70374 10 -5 -2 0 213.080 8.57985 4 -5 -2 0 218.894 5.82303 6 -5 2 0 213.139 5.82711 6 5 2 0 204.985 9.26723 5 5 2 0 204.181 5.68358 7 5 -2 0 209.195 5.75174 7 5 -2 0 215.394 8.69171 4 -6 -2 0 100.896 6.72919 5 6 -2 0 91.6976 6.38646 5 6 -2 0 106.071 6.07718 4 -6 2 0 97.9059 6.46772 5 6 -2 0 99.8158 3.05708 7 6 2 0 98.4826 2.99747 7 -6 2 0 96.8401 3.13050 6 -6 -2 0 98.5704 5.84203 4 -6 2 0 108.269 6.24545 4 6 2 0 106.650 6.68715 5 6 2 0 101.530 6.22921 4 -6 -2 0 95.5135 3.11226 6 7 2 0 3.86247 2.20426 5 -7 -2 0 4.95977 0.67329 6 7 -2 0 4.81117 2.42939 4 -7 -2 0 5.41122 2.25744 4 7 -2 0 4.46351 0.59505 7 -7 2 0 2.90156 1.92017 4 -7 -2 0 4.98890 3.00110 5 7 2 0 3.18738 0.61706 7 7 -2 0 5.08526 2.71011 5 -7 2 0 2.59083 2.06984 5 7 2 0 4.07693 2.78717 4 -7 2 0 3.89652 0.66159 6 -8 -2 0 68.5432 2.61006 6 8 2 0 73.9590 2.50553 7 -8 2 0 61.1013 6.51930 4 8 -2 0 58.3518 6.71955 5 8 2 0 85.7693 8.45046 4 8 2 0 65.2023 7.84865 5 8 -2 0 69.4185 6.99486 4 -8 -2 0 54.5672 6.27919 4 -8 2 0 92.1626 9.64789 5 -8 -2 0 76.5078 8.43531 5 -8 2 0 68.4416 2.64836 6 8 -2 0 72.6813 2.54781 7 -9 -2 0 56.5184 7.01023 4 9 2 0 62.3668 2.37798 7 -9 -2 0 80.6530 10.7129 5 -9 2 0 52.7444 6.88054 4 9 2 0 47.1295 6.79477 5 9 -2 0 58.5789 2.40840 7 9 -2 0 70.9796 9.33797 5 -9 2 0 74.0409 8.62055 5 9 2 0 61.5936 7.80580 4 9 -2 0 58.9674 6.90865 4 -9 -2 0 64.2531 2.60272 6 -9 2 0 65.1982 2.61750 6 -10 -2 0 42.4079 2.22499 6 10 2 0 43.0536 2.02379 7 10 -2 0 43.0507 7.94142 4 -10 2 0 40.9209 1.97074 11 -10 2 0 37.7273 7.61425 5 -10 2 0 46.1736 2.28972 6 10 2 0 40.9878 8.12407 4 -10 -2 0 46.5412 9.86179 5 10 -2 0 43.4520 2.09528 7 11 -2 0 10.1981 1.29070 7 -11 2 0 10.2012 1.15368 11 -11 -2 0 9.79862 1.38643 6 11 2 0 9.50967 1.17746 7 -11 2 0 6.60246 1.20864 6 -12 2 0 23.2461 2.09732 6 -12 -2 0 25.3543 2.15753 6 12 2 0 28.7926 2.01515 7 12 -2 0 30.5925 2.23583 7 0 -3 0 -0.2756 0.52918 5 0 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54.3845 5.50522 5 -5 -5 -5 54.0428 6.32961 5 -5 5 5 60.1843 2.18986 7 -5 -5 -5 62.7980 2.25981 6 5 5 -5 63.5254 2.06104 7 -5 5 5 66.9076 6.22877 4 5 -5 5 59.5380 2.22130 6 -5 -5 -5 56.7710 5.57929 4 -5 5 5 55.4151 5.87882 4 5 5 -5 51.6073 4.92118 4 5 5 -5 65.7451 2.08831 9 5 -5 5 69.4080 7.23560 5 5 5 -5 57.4075 6.14614 5 -5 -5 5 68.5794 7.52948 5 5 5 5 65.8231 6.23344 4 -5 5 -5 61.5042 2.14673 10 -5 -5 5 72.8628 6.71342 4 -5 5 -5 65.1564 2.25387 6 5 5 5 56.5123 5.81151 5 -5 5 -5 50.6218 5.00426 4 -5 5 -5 72.1164 6.60445 4 5 -5 -5 69.4889 5.86427 5 5 5 5 62.8049 2.14624 7 5 -5 -5 60.2906 6.70302 5 5 -5 -5 63.6419 2.22731 6 6 5 -5 77.4514 6.91147 4 -6 5 5 85.3719 2.87414 7 -6 5 5 109.019 9.58141 4 -6 5 5 90.4315 8.23813 4 6 -5 5 87.1019 6.99923 5 -6 -5 -5 80.7100 8.20369 5 6 -5 5 80.0319 8.12275 5 -6 -5 -5 83.9669 2.91004 6 6 5 -5 80.0049 6.74659 5 -6 -5 -5 85.0206 7.75510 4 6 5 -5 85.5017 2.68169 7 -6 -5 5 79.2207 6.10104 4 -6 5 -5 85.4666 7.70002 4 -6 5 -5 83.4810 2.72157 10 -6 -5 5 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31.5217 3.82706 4 4 -4 10 33.2093 1.32605 6 4 4 -10 29.9633 1.02715 7 -4 -4 -10 12.2744 5.12186 5 -4 -4 -10 28.8671 1.24102 6 -4 -4 -10 30.4108 1.30497 11 4 -4 10 37.2280 4.40842 5 4 4 -10 32.5687 1.39589 9 4 -4 -10 31.3482 3.92090 5 -4 4 -10 30.7865 3.67645 4 -4 4 -10 36.4095 1.95607 10 4 -4 -10 32.1492 4.27523 5 -4 4 -10 29.1132 1.14201 6 4 4 10 31.3881 4.07541 4 4 4 10 29.8982 3.89999 5 -4 4 -10 32.1029 1.55256 11 -4 -4 10 31.2410 3.55993 4 4 -4 -10 30.9408 1.20560 7 -4 4 -10 32.3529 3.57290 4 -4 -4 10 30.9446 1.23413 7 -4 -4 10 32.2077 1.33195 6 4 4 10 30.6062 1.24811 7 5 -4 10 17.4861 3.43151 5 -5 -4 -10 22.7037 1.13917 6 -5 4 10 26.6769 4.18001 4 5 4 -10 25.9504 4.05219 5 5 4 -10 23.3886 1.21788 9 5 4 -10 20.6632 3.42441 4 -5 -4 -10 22.0649 3.56532 4 5 4 -10 20.4424 1.30058 10 -5 4 10 18.3583 3.22670 4 5 -4 10 17.8079 3.23926 5 -5 4 10 22.8434 1.13530 7 5 -4 10 23.0398 1.16932 6 5 4 10 19.9214 3.60510 5 -5 -4 10 22.0981 1.16723 6 -5 4 -10 22.2626 1.35402 11 -5 -4 10 20.8394 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0.64982 11 -3 4 23 0.09361 0.44591 7 3 4 23 0.08975 0.41243 7 -3 4 -23 -0.1034 0.77499 10 3 -4 -23 -0.5471 0.91086 9 -3 4 -23 0.35506 0.70972 11 -4 4 23 27.2176 1.41301 7 4 4 -23 27.6767 2.09560 10 4 -4 23 26.2558 1.26185 7 4 4 -23 26.1693 2.29012 9 -4 4 -23 29.7274 2.32148 11 4 -4 -23 29.0371 2.11329 9 -4 4 -23 21.9931 2.10854 10 4 4 23 27.1945 1.34598 7 5 4 -23 4.84160 1.32340 9 5 -4 23 3.63865 0.63694 7 5 4 -23 2.59442 1.05812 10 5 4 23 3.96454 0.71365 7 5 -4 -23 4.42446 1.25165 9 -5 -4 23 2.94279 0.70281 6 -5 4 -23 3.70716 1.26115 10 0 5 -23 0.49039 0.67274 11 0 5 -23 -0.3011 0.71425 10 0 5 23 -0.1491 0.44231 7 -1 5 23 0.85000 0.47635 7 1 5 -23 -0.0865 0.81320 10 1 5 -23 1.07675 0.73566 11 1 5 -23 1.18004 1.05449 9 1 5 23 0.94077 0.47622 7 -1 5 -23 1.11328 0.75359 11 2 5 -23 -0.0054 1.07113 9 -2 5 23 0.85919 0.52826 7 2 5 -23 1.08793 0.93638 10 2 5 -23 1.69338 0.74093 11 2 5 23 1.29409 0.51119 7 -2 5 -23 1.56762 0.91706 10 -2 5 -23 1.32037 0.78906 11 -3 5 23 2.79221 0.65773 7 3 -5 23 3.71462 0.58021 7 3 5 -23 3.11943 1.07261 10 3 5 -23 3.66499 0.87611 11 3 5 -23 3.26177 1.25823 9 3 -5 -23 4.29870 1.11014 9 -3 5 -23 2.46367 1.15208 10 -3 5 -23 4.56021 1.09381 11 3 5 23 3.95651 0.65990 7 4 5 -23 4.00542 1.27164 9 4 5 -23 5.05598 1.35892 10 -4 5 23 3.15824 0.70960 7 4 -5 23 4.42899 0.67161 7 -4 -5 23 3.43449 0.68350 6 -4 5 -23 4.22137 1.10508 11 4 5 23 3.93320 0.69368 7 -4 5 -23 2.90523 1.22959 10 4 -5 -23 5.19398 1.23578 9 0 6 23 0.68651 0.51033 7 0 6 -23 -0.0132 0.73709 11 1 6 -23 7.45462 1.16508 11 -1 6 23 5.76436 0.78252 7 1 6 -23 6.33389 1.44592 10 -1 6 -23 4.84690 1.20491 10 1 6 23 5.63683 0.72985 7 -1 6 -23 5.91054 1.14905 11 2 6 -23 2.42672 1.23052 9 2 -6 23 3.44688 0.64644 6 2 6 -23 3.29533 1.19935 10 2 6 -23 2.81953 0.84981 11 -2 6 23 2.95299 0.66518 7 -2 6 -23 2.25625 1.02823 10 2 6 23 3.40311 0.68655 7 -2 6 -23 5.19691 1.11987 11 3 6 -23 5.28647 1.39365 9 -3 6 23 5.85103 0.85571 7 3 6 -23 5.22195 1.28403 10 -3 6 -23 6.64982 1.40607 10 3 6 23 5.10329 0.78581 7 -3 6 -23 6.47266 1.20725 11 -3 -6 23 6.20681 0.78650 6 0 7 -23 0.38797 0.81826 11 0 -7 23 -0.2004 0.48053 6 0 7 -23 0.10334 0.92831 10 0 7 23 0.55994 0.56640 7 1 -7 23 6.81367 0.80425 6 1 7 -23 5.64668 1.13802 11 -1 7 23 7.12871 0.93454 7 -1 7 -23 4.71431 1.09562 11 1 7 23 4.89741 0.81359 7 -1 7 -23 4.52089 1.17059 10 -1 -7 23 5.53588 0.74375 6 0 0 -24 0.56577 0.98688 9 0 0 -24 -0.4382 0.54890 11 0 0 -24 0.02076 0.70842 10 1 0 -24 0.33408 0.74257 10 1 0 -24 -0.0637 0.58879 11 -1 0 -24 -0.2445 0.70576 10 1 0 -24 0.38656 0.95018 9 -1 0 -24 0.64441 0.61750 11 2 0 -24 0.73127 0.97030 9 2 0 -24 0.13678 0.73403 10 -2 0 -24 0.38210 0.60028 11 3 0 -24 9.90067 1.48172 9 3 0 -24 8.33336 1.28157 10 4 0 -24 8.41311 1.40573 9 4 0 -24 6.52996 1.14785 10 -4 0 -24 8.34706 1.28604 11 5 0 -24 -0.2653 1.09774 9 5 0 -24 0.08227 0.85727 10 5 0 24 -0.5828 0.40293 7 -5 0 -24 0.08807 0.75922 11 6 0 -24 8.41477 1.58474 9 -6 0 24 9.07870 1.01462 6 -6 0 -24 6.22408 1.21404 11 6 0 24 6.98959 0.80653 7 0 1 -24 2.90176 1.04313 9 0 -1 -24 2.47698 0.74819 11 0 1 -24 2.67205 0.76614 11 0 -1 -24 5.17049 1.17392 9 0 1 -24 3.24668 1.06490 10 1 1 -24 12.1741 1.52931 9 -1 -1 -24 12.1728 1.35660 11 1 1 -24 11.9267 1.54964 10 1 1 -24 8.04731 1.07110 11 -1 1 -24 10.4324 1.43574 10 1 -1 -24 10.5731 1.40700 9 -1 1 -24 8.92887 1.14260 11 2 1 -24 3.61296 1.07609 10 2 1 -24 2.40084 1.04753 9 -2 1 -24 2.47148 0.91135 10 -2 1 -24 3.06964 0.89043 11 2 -1 -24 2.29618 0.92430 10 2 -1 -24 2.46935 1.03583 9 3 1 -24 2.83059 1.00735 10 3 1 -24 4.33669 1.17163 9 -3 -1 -24 3.21437 0.85454 11 -3 1 -24 2.68189 0.90882 11 3 -1 -24 1.78224 1.05300 9 3 -1 -24 4.09545 1.02004 10 4 1 -24 0.62785 0.84479 10 -4 -1 -24 0.50618 0.71867 11 4 1 -24 0.39272 1.08036 9 4 -1 -24 0.59323 1.01250 9 4 -1 -24 0.61785 0.83173 10 5 1 -24 7.55426 1.41483 9 -5 -1 -24 6.91542 1.23705 11 5 -1 24 6.85456 0.70005 7 5 1 -24 5.97962 1.19599 10 -5 1 24 5.98429 0.81490 6 5 1 24 6.88693 0.73902 7 -5 1 -24 7.16428 1.28159 11 5 -1 -24 7.76457 1.50234 9 6 1 -24 4.76563 1.21296 10 6 1 -24 4.86432 1.38512 9 6 -1 24 4.95005 0.72677 7 -6 -1 -24 3.70581 1.06685 11 -6 1 24 5.15208 0.87896 6 -6 1 -24 4.71636 1.11539 11 6 1 24 3.98171 0.68836 7 6 -1 -24 6.15863 1.43253 9 -6 -1 24 3.90615 0.75701 6 0 2 -24 9.74683 1.42158 9 0 2 -24 8.86545 1.34152 10 0 -2 -24 9.53298 1.30411 9 0 2 -24 7.84084 1.05644 11 -1 -2 -24 10.8055 1.28256 11 1 2 -24 15.4695 1.46454 11 1 2 -24 14.0274 1.55667 10 1 2 -24 15.8916 1.70426 9 -1 2 -24 12.9286 1.35750 11 1 -2 -24 17.5428 1.68770 9 -1 2 -24 15.1273 1.72555 10 2 2 -24 3.53198 1.04871 10 2 2 -24 3.30619 1.14383 9 2 2 -24 4.15910 0.88567 11 -2 2 -24 4.38859 1.00177 11 2 -2 -24 3.16578 1.08844 9 -2 2 -24 1.74742 0.85666 10 -3 -2 -24 0.10790 0.66512 11 3 2 -24 0.28569 0.80088 10 3 2 -24 -0.1955 0.98748 9 3 -2 -24 0.19025 0.99508 9 -3 2 -24 -0.2053 0.67706 11 4 2 -24 2.42336 1.19211 9 -4 2 24 1.87805 0.57428 6 4 2 -24 0.07573 0.84416 10 -4 -2 -24 1.47486 0.81506 11 4 2 24 1.61445 0.48216 7 4 -2 -24 2.38679 1.08897 9 -5 -2 -24 3.29818 0.97851 11 5 2 -24 2.18464 1.23131 9 5 2 -24 1.87059 1.01118 10 -5 2 24 3.44904 0.73753 6 5 -2 24 2.28856 0.57472 7 5 2 24 2.34779 0.57481 7 5 -2 -24 1.50715 1.14735 9 -5 2 -24 1.07250 0.86824 11 0 3 -24 5.79618 1.02621 11 0 -3 -24 6.26347 1.16773 9 0 3 -24 4.75448 1.30973 9 0 3 -24 3.32589 0.97715 10 1 3 -24 13.8476 1.38770 11 1 3 -24 15.3068 1.69101 9 1 3 -24 14.3150 1.78983 10 1 -3 -24 13.2897 1.43706 9 -1 3 -24 14.6962 1.53762 11 -1 3 -24 10.7860 1.45528 10 2 3 -24 12.0240 1.58516 9 2 3 -24 11.0696 1.47902 10 2 3 -24 14.2902 1.37853 11 2 -3 -24 10.6863 1.37587 9 -2 3 -24 13.5715 1.82041 10 -2 3 -24 9.55960 1.27201 11 3 3 -24 2.96876 1.02207 10 3 3 -24 3.02352 1.22014 9 -3 -3 -24 2.24768 0.83903 11 -3 3 -24 2.15024 0.86874 11 3 3 24 2.05742 0.47533 7 3 -3 -24 1.38391 1.09203 9 -4 3 24 0.37114 0.53676 6 4 3 -24 0.30291 0.86429 10 -4 -3 -24 0.86105 0.78753 11 4 3 24 0.71445 0.46643 7 4 -3 -24 0.26075 1.00907 9 -4 3 -24 1.85761 0.82893 11 -4 3 -24 0.63095 0.85937 10 -5 3 24 1.66522 0.68346 6 5 -3 24 2.63826 0.58358 7 5 3 -24 1.98012 1.02738 10 -5 -3 -24 2.79229 0.98222 11 5 3 24 1.36342 0.56523 7 5 -3 -24 2.26205 1.20396 9 0 4 24 8.94222 0.77252 7 0 4 -24 6.63730 1.07410 11 0 4 -24 7.13433 1.27814 10 1 4 -24 12.6771 1.74281 9 -1 4 24 10.7938 0.86120 7 1 4 -24 10.9720 1.71198 10 1 4 -24 9.35017 1.15651 11 1 4 24 8.43633 0.72532 7 1 -4 -24 11.1425 1.38744 9 -1 4 -24 7.70038 1.30764 10 -1 4 -24 8.47025 1.19225 11 2 4 -24 0.62466 0.83424 10 2 4 -24 0.22777 0.68736 11 -2 4 24 -0.0166 0.43508 7 2 4 24 0.01880 0.41107 7 -2 4 -24 0.87005 0.73284 11 2 -4 -24 0.12230 1.01662 9 3 4 -24 6.73606 1.01602 11 3 4 -24 4.77336 1.20475 10 -3 4 24 6.45875 0.76807 7 -3 4 -24 5.48844 1.21563 10 3 -4 -24 4.30278 1.17839 9 -3 4 -24 6.74784 1.25887 11 3 4 24 7.08246 0.74381 7 4 4 -24 10.1895 1.67882 10 4 4 -24 8.22884 1.55242 9 4 4 24 9.79619 0.92203 7 -4 4 -24 8.68916 1.38215 11 -4 4 -24 11.4683 1.70242 10 4 -4 -24 10.8713 1.45266 9 0 5 -24 3.19054 0.97905 11 0 5 24 2.36483 0.55361 7 0 5 -24 2.31544 1.02608 10 -1 5 24 7.66657 0.81205 7 1 5 -24 6.86964 1.08865 11 1 5 -24 7.24818 1.51772 10 -1 5 -24 7.47945 1.21888 11 1 5 24 6.46255 0.73162 7 -2 5 24 1.62284 0.57981 7 2 5 -24 1.43519 0.78260 11 2 5 -24 2.48973 1.29631 9 2 5 -24 0.95432 0.92010 10 -2 5 -24 2.05698 1.00622 10 2 5 24 2.17010 0.57090 7 -2 5 -24 2.46432 1.69511 11 3 5 -24 9.58760 1.67639 9 3 5 -24 10.3305 1.59713 10 3 5 -24 10.6523 1.19570 11 -3 5 24 7.34898 0.89488 7 3 -5 -24 8.67674 1.39534 9 -3 5 -24 7.94367 1.32496 11 -3 5 -24 7.96871 1.58552 10 3 5 24 10.2078 0.97003 7 0 6 24 0.28000 0.49115 7 0 6 -24 0.31653 0.79935 11 1 6 -24 3.37448 1.15962 10 1 6 -24 3.94334 0.98555 11 -1 6 24 2.72473 0.67691 7 -1 6 -24 4.05359 1.09942 11 1 6 24 2.39557 0.62351 7 0 0 -25 0.61117 0.80985 10 0 0 -25 -0.1421 0.62759 11 0 0 -25 -0.3246 0.99674 9 1 0 -25 0.38334 1.01930 9 -1 0 -25 0.87096 0.66454 11 1 0 -25 0.72971 0.82722 10 2 0 -25 17.4547 1.77492 9 -2 0 -25 13.7337 1.56326 11 2 0 -25 15.9760 1.65290 10 3 0 -25 2.20644 1.15422 9 3 0 -25 0.72231 0.88359 10 4 0 -25 1.57292 0.94084 10 4 0 -25 1.67137 1.19234 9 -4 0 -25 0.89527 0.79935 11 5 0 -25 0.25979 1.05233 10 5 0 -25 -0.4667 1.13648 9 -5 0 -25 0.75758 0.82375 11 0 1 -25 1.10129 0.69209 11 0 -1 -25 0.29296 1.02005 9 0 1 -25 0.99550 0.84639 10 0 1 -25 0.72981 1.08746 9 1 1 -25 2.33152 1.00342 10 1 1 -25 1.33572 1.10664 9 -1 -1 -25 1.78784 0.80224 11 1 1 -25 2.56630 0.82984 11 -1 1 -25 1.91713 0.94501 10 1 -1 -25 2.57940 1.16275 9 -1 1 -25 2.54888 0.82073 11 2 1 -25 -0.1133 0.78083 10 2 1 -25 0.12256 1.03744 9 -2 -1 -25 -0.3065 0.68035 11 2 -1 -25 -0.9604 1.07118 9 -2 1 -25 0.20827 0.83642 10 -2 1 -25 0.65148 0.69460 11 3 1 -25 7.86328 1.49808 9 3 1 -25 6.58219 1.29304 10 -3 1 -25 8.30597 1.31852 11 3 -1 -25 8.80163 1.49479 9 4 1 -25 0.35976 0.92098 10 4 1 -25 0.06757 1.14175 9 -4 -1 -25 0.94130 0.76870 11 4 -1 -25 0.95098 1.16539 9 -5 -1 -25 6.48085 1.24346 11 5 1 -25 9.46095 1.68359 9 5 1 -25 6.08064 1.28821 10 5 1 25 7.29157 0.76136 7 -5 1 -25 7.01936 1.30504 11 5 -1 -25 6.36141 1.45671 9 0 2 -25 0.69438 0.66201 11 0 2 -25 -0.5536 1.04643 9 0 2 -25 0.62028 0.85715 10 0 -2 -25 1.17170 1.08108 9 1 2 -25 6.35275 1.33846 9 1 2 -25 6.10958 1.00787 11 1 2 -25 6.39205 1.22832 10 -1 2 -25 6.91075 1.28256 10 -1 2 -25 7.22957 1.09350 11 1 -2 -25 7.92797 1.39637 9 2 2 -25 20.8785 1.67715 11 2 2 -25 18.9931 1.97036 9 2 2 -25 16.8239 1.80249 10 -2 2 -25 21.3287 1.94965 11 -2 2 -25 14.6126 1.73186 10 2 -2 -25 21.9744 1.98239 9 -3 -2 -25 3.82783 0.96904 11 3 2 -25 4.98554 1.22583 10 3 2 -25 5.19457 1.45990 9 -3 2 -25 4.73701 1.29703 10 -3 2 -25 3.07271 0.93405 11 3 -2 -25 4.00465 1.24665 9 4 2 -25 0.91147 0.95028 10 -4 2 25 1.02050 0.55957 6 -4 -2 -25 0.72790 0.81780 11 4 2 -25 -0.2957 1.16969 9 4 2 25 0.52025 0.43080 7 4 -2 -25 0.16065 1.35023 9 0 3 -25 13.2678 1.74426 10 0 -3 -25 14.0342 1.60173 9 0 3 -25 17.4680 1.61406 11 1 3 -25 1.80876 0.96320 10 1 3 -25 2.10975 0.78171 11 1 3 -25 2.24747 1.18817 9 -1 3 -25 1.89289 1.01784 10 -1 3 -25 3.59621 0.93634 11 1 -3 -25 3.31328 1.20653 9 2 3 -25 1.07280 0.75650 11 2 3 -25 1.51917 1.22069 9 2 3 -25 2.07439 1.03103 10 -2 3 -25 0.94305 0.84007 11 2 -3 -25 0.98236 1.07449 9 -2 3 -25 2.00833 1.05630 10 3 3 -25 1.80585 0.99217 10 3 3 -25 2.52255 1.32751 9 3 -3 -25 0.70832 1.15897 9 -3 3 -25 0.87016 0.79989 11 -4 3 25 17.9074 1.21514 6 4 3 -25 14.0347 1.71688 10 -4 -3 -25 13.1021 1.51857 11 4 3 -25 16.8968 1.90975 9 -4 3 -25 11.3212 1.43401 11 4 -3 -25 15.3983 1.68557 9 4 3 25 15.6406 1.01167 7 -4 3 -25 15.3298 1.98039 10 0 4 -25 0.66175 0.88744 10 0 4 25 -0.1321 0.42436 7 0 4 -25 -0.6906 0.68389 11 1 4 -25 2.24500 1.31699 9 1 4 -25 3.44786 0.89124 11 -1 4 25 2.65841 0.56331 7 1 4 -25 1.44837 0.98458 10 -1 4 -25 2.05412 1.04619 10 -1 4 -25 2.04957 0.90754 11 1 4 25 2.30826 0.51918 7 2 4 -25 0.70627 1.30536 9 2 4 -25 1.03589 1.01877 10 2 4 -25 0.26347 0.75055 11 -2 4 25 0.75344 0.48765 7 2 4 25 0.44884 0.45683 7 2 -4 -25 -0.0993 1.14328 9 -2 4 -25 -0.0592 0.77894 11 3 4 -25 12.7446 1.83024 10 -3 4 25 9.02693 0.91031 7 3 4 25 11.3288 0.92451 7 -3 4 -25 11.0183 1.48049 11 3 -4 -25 12.1975 1.66033 9 -3 4 -25 7.80575 1.37376 10 0 5 -25 0.70479 0.98315 10 0 5 -25 -0.0976 0.77832 11 0 5 25 0.35585 0.48963 7 -1 5 25 8.79525 0.89743 7 1 5 -25 6.74891 1.34718 10 1 5 -25 8.45727 1.21784 11 -1 5 -25 7.27444 1.22035 11 1 5 25 8.63265 0.84985 7 0 0 -26 2.63748 0.90937 11 0 0 -26 1.02777 1.17932 9 1 0 -26 7.55975 1.34147 10 -1 0 -26 5.14695 0.98610 11 1 0 -26 7.45427 1.52103 9 -2 0 -26 0.29519 0.70236 11 2 0 -26 1.04443 1.17077 9 2 0 -26 0.06859 0.86620 10 3 0 -26 0.28652 1.16901 9 3 0 -26 -0.6828 0.89440 10 0 1 -26 2.07805 0.82082 11 0 1 -26 1.60306 0.98888 10 0 1 -26 1.93591 1.31744 9 0 -1 -26 1.47260 1.21871 9 -1 -1 -26 0.47105 0.72702 11 1 1 -26 -0.6476 0.64434 11 1 1 -26 0.09949 0.85020 10 1 1 -26 -0.1415 1.17249 9 -1 1 -26 0.47780 0.87283 10 -1 1 -26 0.42773 0.70037 11 1 -1 -26 0.30624 1.13688 9 -2 -1 -26 0.20566 0.71870 11 2 1 -26 1.09855 0.93373 10 2 1 -26 1.47061 1.23160 9 2 -1 -26 0.70089 1.18720 9 -2 1 -26 0.96923 0.78211 11 3 1 -26 2.14159 1.34890 9 3 1 -26 3.41919 1.10280 10 3 -1 -26 3.35088 1.32604 9 -3 1 -26 3.94350 1.05421 11 0 -2 -26 -0.4183 1.14665 9 0 2 -26 -0.0371 1.20909 9 0 2 -26 -0.1363 0.87283 10 0 2 -26 0.31088 0.73779 11 1 2 -26 10.3320 1.51801 10 1 2 -26 14.7551 1.54465 11 1 2 -26 13.7008 1.76600 9 -1 2 -26 14.4780 1.56695 11 1 -2 -26 20.2810 1.95903 9 -1 2 -26 15.3082 1.93562 10 2 2 -26 3.54128 1.41424 9 2 2 -26 2.52808 1.02428 10 -2 2 -26 2.73764 0.98554 11 -2 2 -26 1.92581 0.99601 10 2 -2 -26 3.03460 1.23077 9 -3 -2 -26 4.23469 0.99139 11 3 2 -26 3.76885 1.15224 10 3 2 -26 6.85571 1.52567 9 3 -2 -26 7.82744 1.50725 9 -3 2 -26 4.80846 1.09501 11 0 3 -26 0.17992 0.90800 10 0 3 -26 0.01427 0.72431 11 1 3 -26 7.47925 1.11089 11 1 3 -26 11.3426 1.77548 9 1 3 -26 9.04874 1.46376 10 -1 3 -26 7.06857 1.31887 10 -1 3 -26 8.35567 1.23545 11 1 -3 -26 9.57152 1.46728 9 2 3 -26 0.72890 1.29715 9 2 3 -26 1.10901 0.78266 11 2 3 -26 0.45503 0.94699 10 -2 3 -26 0.64653 0.79683 11 -2 3 -26 0.90440 0.97180 10 2 -3 -26 1.49654 1.28136 9 0 4 -26 2.20739 0.90195 11 0 4 -26 1.48519 0.98552 10 0 0 -27 0.18564 0.78195 11 1 0 -27 2.92107 1.32235 9 -1 0 -27 1.23453 0.82120 11 0 1 -27 0.24828 0.88387 10 0 1 -27 -0.1091 0.71850 11 1 1 -27 4.06416 1.15258 10 1 1 -27 6.24854 1.44857 9 -1 -1 -27 4.44453 1.08688 11 1 -1 -27 6.37962 1.52006 9 -1 1 -27 5.59884 1.12385 11 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.9943 _exptl_absorpt_correction_T_min 0.9402 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.51340 5.788 5.958 12.281 90.003 90.007 89.991 ) ; _shelx_hkl_checksum 20326 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 C1 C 0.69674(8) 0.26469(8) 0.40906(4) 0.01683(7) Uani 1 1 d . . . . . H1A H 0.580859 0.148300 0.395078 0.023(2) Uiso 1 1 calc R . . . . H1B H 0.691909 0.307365 0.486065 0.027(3) Uiso 1 1 calc R . . . . H1C H 0.850563 0.206708 0.391219 0.026(2) Uiso 1 1 calc R . . . . C2 C 0.64520(6) 0.46959(6) 0.33879(3) 0.01110(5) Uani 1 1 d . . . . . H2 H 0.659461 0.425843 0.260495 0.022(2) Uiso 1 1 calc R . . . . C3 C 0.39951(6) 0.55621(6) 0.35897(3) 0.01090(5) Uani 1 1 d . . . . . N1 N 0.81603(6) 0.64965(6) 0.36229(3) 0.01242(5) Uani 1 1 d . . . . . H1D H 0.961406 0.596119 0.351323 0.032(3) Uiso 1 1 calc R . . . . H1E H 0.800879 0.694740 0.432693 0.028(3) Uiso 1 1 calc R . . . . H1F H 0.790333 0.768268 0.317223 0.020(2) Uiso 1 1 calc R . . . . O1 O 0.23869(5) 0.44398(6) 0.31556(3) 0.01605(5) Uani 1 1 d . . . . . O2 O 0.37448(6) 0.72777(6) 0.41611(3) 0.01625(6) 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 C1 0.01296(13) 0.01584(14) 0.02170(16) 0.00343(12) -0.00057(11) 0.00139(11) C2 0.00797(10) 0.01378(11) 0.01154(10) -0.00141(8) -0.00003(7) 0.00058(9) C3 0.00801(9) 0.01426(11) 0.01044(9) -0.00020(9) 0.00008(8) 0.00092(9) N1 0.00850(9) 0.01484(11) 0.01391(10) -0.00071(9) 0.00000(8) -0.00059(8) O1 0.00842(9) 0.02080(13) 0.01893(11) -0.00442(10) -0.00120(8) -0.00103(9) O2 0.01338(11) 0.01844(12) 0.01694(11) -0.00566(9) 0.00131(9) 0.00226(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0008 0.0008 '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 0.0021 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0044 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C2 C1 109.72(4) . . ? N1 C2 C3 110.04(4) . . ? C1 C2 C3 111.06(3) . . ? O2 C3 O1 125.79(4) . . ? O2 C3 C2 118.30(3) . . ? O1 C3 C2 115.91(4) . . ? 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 C1 C2 1.5248(7) . ? C2 N1 1.4874(6) . ? C2 C3 1.5332(7) . ? C3 O2 1.2485(6) . ? C3 O1 1.2642(5) . ? _cod_database_fobs_code 2300718