#------------------------------------------------------------------------------ #$Date: 2014-02-25 13:51:06 +0200 (Tue, 25 Feb 2014) $ #$Revision: 103144 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/19/7111909.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_7111909 loop_ _publ_author_name 'Francesca P. A. Fabbiani' 'Gernot Buth' 'Demetrius C. Levendis' Aurora J. Cruz-Cabeza' _publ_section_title ; Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate ; _journal_name_full Chem.Commun. _journal_page_first 1817 _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C4 H9 N O2, H2 O' _chemical_formula_sum 'C4 H11 N O3' _chemical_formula_weight 121.14 _chemical_name_common 'GABA monohydrate' _chemical_name_systematic ; 4-aminobutanoic acid monohydrate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary 'known coordinates' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 94.499(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.3799(9) _cell_length_b 5.6552(4) _cell_length_c 14.4202(9) _cell_measurement_reflns_used 2943 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.82 _cell_measurement_theta_min 2.33 _cell_volume 1169.05(13) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics MERCURY _computing_publication_material 'PLATON, XCIF, ENCIFER, SHELXLE' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2012)' _computing_structure_solution 'known coordinates' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.951 _diffrn_measurement_device 'Bruker AXS APEX II' _diffrn_measurement_device_type Area _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 8128 _diffrn_reflns_reduction_process ; Scaled and merged with SORTAV R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.406 _diffrn_reflns_theta_min 2.834 _exptl_absorpt_coefficient_mu 0.116 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8864 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS V.2004/1 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.377 _exptl_crystal_description block _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.347 _refine_diff_density_min -0.189 _refine_diff_density_rms 0.048 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1669 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0542 _refine_ls_R_factor_gt 0.0379 _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^)+(0.0508P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0964 _refine_ls_wR_factor_ref 0.1038 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1305 _reflns_number_total 1669 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c3cc48466a.txt _[local]_cod_data_source_block gaba_monohydrate_150K _cod_database_code 7111909 _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. ; _diffrn_reflns_laue_measured_fraction_max 0.951 _diffrn_reflns_laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.951 _diffrn_reflns_point_group_measured_fraction_full 0.999 _shelxl_version_number 2013-3 _shelx_res_file ; TITL gabalt_0m in C2/c CELL 0.71073 14.3799 5.6552 14.4202 90.000 94.499 90.000 ZERR 8.00 0.0009 0.0004 0.0009 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O UNIT 32 88 8 24 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 4 BOND FMAP 2 PLAN 20 acta TEMP -123.000 WGHT 0.050800 0.708700 FVAR 1.26160 MOLE 1 O1W 4 0.596690 0.840084 0.324268 11.00000 0.03849 0.01471 = 0.01423 0.00152 -0.00019 0.00013 H1W 2 0.590697 0.695349 0.339148 11.00000 0.03823 H2W 2 0.603083 0.917865 0.373865 11.00000 0.04758 C1 1 0.607872 0.322200 0.458303 11.00000 0.01797 0.01365 = 0.01384 -0.00113 0.00303 -0.00040 C2 1 0.640043 0.530371 0.519044 11.00000 0.02964 0.01297 = 0.01286 -0.00089 0.00155 -0.00407 AFIX 23 H2A 2 0.595100 0.661383 0.506738 11.00000 -1.20000 H2B 2 0.701003 0.584440 0.499502 11.00000 -1.20000 AFIX 0 C3 1 0.650434 0.486232 0.623592 11.00000 0.02343 0.01390 = 0.01336 -0.00032 0.00005 0.00212 AFIX 23 H3A 2 0.702569 0.374550 0.638101 11.00000 -1.20000 H3B 2 0.592708 0.411595 0.642809 11.00000 -1.20000 AFIX 0 C4 1 0.668934 0.712673 0.679050 11.00000 0.02110 0.01854 = 0.01287 -0.00283 -0.00129 0.00148 AFIX 23 H4A 2 0.677754 0.673916 0.746113 11.00000 -1.20000 H4B 2 0.727161 0.786459 0.660685 11.00000 -1.20000 AFIX 0 O2 4 0.612164 0.115880 0.490423 11.00000 0.03839 0.01219 = 0.01528 0.00041 0.00126 -0.00069 O1 4 0.578218 0.371127 0.375356 11.00000 0.02863 0.01614 = 0.01327 0.00063 -0.00247 -0.00248 N1 3 0.590199 0.884687 0.663180 11.00000 0.02271 0.01371 = 0.01223 -0.00167 0.00079 -0.00082 AFIX 137 H1A 2 0.596675 0.966445 0.609715 11.00000 -1.50000 H1B 2 0.590970 0.987318 0.711838 11.00000 -1.50000 H1C 2 0.535079 0.804889 0.658335 11.00000 -1.50000 AFIX 0 HKLF 4 REM gabalt_0m in C2/c REM R1 = 0.0379 for 1305 Fo > 4sig(Fo) and 0.0542 for all 1669 data REM 82 parameters refined using 0 restraints END WGHT 0.0508 0.7087 REM Highest difference peak 0.347, deepest hole -0.189, 1-sigma level 0.048 Q1 1 0.6447 0.4989 0.5711 11.00000 0.05 0.35 Q2 1 0.6625 0.6021 0.6500 11.00000 0.05 0.34 Q3 1 0.6215 0.4185 0.4906 11.00000 0.05 0.33 Q4 1 0.5936 0.3422 0.4086 11.00000 0.05 0.19 Q5 1 0.5606 0.2601 0.3640 11.00000 0.05 0.18 Q6 1 0.7339 0.4998 0.5107 11.00000 0.05 0.17 Q7 1 0.5775 0.5083 0.3674 11.00000 0.05 0.16 Q8 1 0.5267 0.7957 0.3447 11.00000 0.05 0.16 Q9 1 0.6403 0.0970 0.5282 11.00000 0.05 0.16 Q10 1 0.6001 0.3658 0.3478 11.00000 0.05 0.15 Q11 1 0.6361 0.7997 0.6690 11.00000 0.05 0.14 Q12 1 0.5926 0.2315 0.4789 11.00000 0.05 0.14 Q13 1 0.5576 0.8965 0.2893 11.00000 0.05 0.14 Q14 1 0.6688 0.6720 0.4893 11.00000 0.05 0.13 Q15 1 0.6054 -0.0353 0.4863 11.00000 0.05 0.13 Q16 1 0.5976 0.0016 0.4688 11.00000 0.05 0.13 Q17 1 0.5229 0.4140 0.3763 11.00000 0.05 0.13 Q18 1 0.6433 0.6473 0.5054 11.00000 0.05 0.13 Q19 1 0.5549 0.6082 0.5091 11.00000 0.05 0.13 Q20 1 0.6196 0.0378 0.4506 11.00000 0.05 0.12 ; _shelx_res_checksum 83384 _shelx_hkl_file ; -19 1 1 -12.20 18.70 -19 1 2 41.50 32.00 -19 1 3 16.18 26.70 -19 1 4 75.74 14.70 -19 1 5 164.40 35.20 -19 1 6 -5.58 16.60 -19 3 2 194.40 33.30 -18 0 1 -7.50 15.40 -18 0 2 37.60 18.20 -18 0 3 -13.70 15.80 -18 0 5 28.60 23.20 -18 0 6 238.50 34.80 -18 0 7 -26.40 20.00 -18 0 8 164.00 31.40 -18 0 9 -8.20 22.50 -18 0 10 81.40 47.30 -18 2 1 -4.89 22.70 -18 2 2 255.20 32.30 -18 2 3 14.62 12.20 -18 2 4 -1.37 13.50 -18 2 5 108.61 19.50 -18 2 6 27.87 15.40 -18 2 7 99.15 39.00 -18 2 8 -16.30 19.80 -18 2 9 23.10 24.00 -17 1 1 5.12 9.10 -17 1 2 476.40 42.40 -17 1 3 623.60 47.10 -17 1 4 19.25 11.80 -17 1 5 20.90 11.70 -17 1 6 203.15 20.30 -17 1 7 201.78 13.70 -17 1 8 250.38 15.30 -17 1 9 10.33 19.20 -17 1 10 127.44 14.70 -17 1 11 163.96 11.50 -17 1 12 100.02 28.40 -17 3 1 117.45 14.10 -17 3 2 45.99 9.80 -17 3 3 19.09 15.50 -17 3 4 66.80 25.90 -17 3 5 -12.52 13.50 -17 3 6 145.30 19.50 -17 3 7 78.25 19.90 -17 3 8 20.80 23.30 -16 0 1 -6.90 14.20 -16 0 2 190.90 24.50 -16 0 3 -15.00 13.50 -16 0 4 1315.00 58.90 -16 0 5 -19.20 20.30 -16 0 6 3.40 10.60 -16 0 7 -15.11 27.00 -16 0 8 649.76 81.20 -16 0 9 4.21 10.00 -16 0 10 463.82 27.70 -16 0 11 6.33 9.30 -16 0 12 -12.90 19.10 -16 0 13 -37.40 19.70 -16 2 1 87.88 10.50 -16 2 2 83.04 7.60 -16 2 3 143.80 18.10 -16 2 4 -11.11 14.80 -16 2 5 51.13 11.00 -16 2 6 7.44 7.70 -16 2 7 110.70 17.00 -16 2 8 32.57 18.80 -16 2 9 263.64 34.30 -16 2 10 33.72 9.40 -16 2 11 -3.27 28.60 -16 2 12 300.80 39.20 -16 4 1 182.67 29.80 -16 4 2 18.54 10.90 -16 4 3 49.94 10.40 -16 4 4 31.04 12.00 -16 4 5 82.28 11.90 -16 4 6 13.88 8.90 -16 4 7 20.40 23.20 -16 4 8 347.80 39.60 -15 1 1 292.62 15.50 -15 1 2 3.53 5.70 -15 1 3 143.53 9.40 -15 1 4 69.30 8.40 -15 1 5 431.49 16.00 -15 1 6 254.53 28.90 -15 1 7 244.88 24.70 -15 1 8 40.16 8.80 -15 1 9 66.14 7.90 -15 1 10 140.16 14.50 -15 1 11 -14.56 14.30 -15 1 12 108.77 13.50 -15 1 13 81.55 12.20 -15 3 1 0.31 7.90 -15 3 2 743.04 25.60 -15 3 3 -2.90 21.30 -15 3 4 69.44 9.30 -15 3 5 232.59 14.40 -15 3 6 448.34 101.70 -15 3 7 3.44 8.30 -15 3 8 -18.60 20.90 -15 3 9 31.96 14.50 -15 3 10 106.19 24.10 -15 3 11 16.64 15.00 -15 3 12 40.70 23.70 -15 5 1 1.10 11.50 -15 5 2 362.84 28.30 -15 5 3 46.02 31.10 -15 5 4 84.30 32.90 -14 0 1 -2.52 12.50 -14 0 2 73.40 18.50 -14 0 3 1.21 6.60 -14 0 4 1031.56 26.50 -14 0 5 4.92 18.20 -14 0 6 234.04 19.30 -14 0 7 7.63 7.30 -14 0 8 1432.66 34.60 -14 0 9 -17.76 20.50 -14 0 10 -6.36 17.60 -14 0 11 -15.28 26.90 -14 0 12 275.60 32.40 -14 0 13 -14.90 16.00 -14 0 14 236.40 33.40 -14 2 1 267.73 14.30 -14 2 2 210.41 13.10 -14 2 3 120.63 9.80 -14 2 4 8.03 5.10 -14 2 5 -4.64 18.70 -14 2 6 0.76 7.60 -14 2 7 11.53 10.20 -14 2 8 5.43 23.80 -14 2 9 38.59 12.20 -14 2 10 24.31 23.70 -14 2 11 238.46 17.60 -14 2 12 95.74 15.20 -14 2 13 45.23 10.00 -14 2 14 267.40 36.30 -14 2 15 70.80 31.00 -14 4 1 217.36 31.90 -14 4 2 510.87 25.50 -14 4 3 11.12 8.10 -14 4 4 150.74 19.20 -14 4 5 174.03 16.30 -14 4 6 10.79 10.30 -14 4 7 670.34 20.70 -14 4 8 -6.21 12.70 -14 4 9 41.42 10.20 -14 4 10 114.49 23.40 -14 4 11 43.40 15.40 -13 1 1 77.57 9.30 -13 1 2 9.50 6.30 -13 1 3 1401.34 22.60 -13 1 4 312.03 9.30 -13 1 5 1571.22 25.00 -13 1 6 41.08 11.20 -13 1 7 206.44 11.70 -13 1 8 362.99 29.20 -13 1 9 215.69 19.20 -13 1 10 -4.98 16.10 -13 1 11 641.39 21.30 -13 1 12 64.42 8.80 -13 1 13 16.58 16.10 -13 1 14 10.30 9.50 -13 1 15 35.84 12.40 -13 3 1 97.40 13.70 -13 3 2 4.64 4.90 -13 3 3 230.25 13.40 -13 3 4 213.77 12.80 -13 3 5 2.58 10.00 -13 3 6 45.73 15.00 -13 3 7 -0.57 16.10 -13 3 8 48.29 10.30 -13 3 9 121.38 10.20 -13 3 10 46.71 11.10 -13 3 11 9.81 8.10 -13 3 12 677.86 47.00 -13 3 13 63.30 11.00 -13 3 14 116.48 21.90 -13 5 1 -1.59 16.20 -13 5 2 2.55 8.90 -13 5 3 24.61 13.40 -13 5 4 1121.51 20.00 -13 5 5 608.05 23.90 -13 5 6 -4.76 19.10 -13 5 7 315.44 24.80 -13 5 8 -8.79 14.80 -13 5 9 28.50 26.50 -12 0 1 -7.91 10.20 -12 0 2 3670.33 67.60 -12 0 3 -1.33 6.40 -12 0 4 4625.31 71.20 -12 0 5 1.85 8.30 -12 0 6 20.01 7.00 -12 0 7 0.30 8.40 -12 0 8 1149.52 29.60 -12 0 9 -1.69 12.00 -12 0 10 863.43 26.60 -12 0 11 7.51 7.60 -12 0 12 283.21 20.50 -12 0 13 -36.40 13.80 -12 0 14 312.80 33.50 -12 0 15 -44.90 13.40 -12 0 16 82.30 26.00 -12 2 1 281.23 13.40 -12 2 2 -0.73 10.10 -12 2 3 81.81 11.70 -12 2 4 83.58 13.60 -12 2 5 -8.39 10.70 -12 2 6 -2.42 15.90 -12 2 7 298.13 13.60 -12 2 8 110.85 10.80 -12 2 9 896.06 25.20 -12 2 10 546.42 31.90 -12 2 11 127.85 10.20 -12 2 12 346.81 24.00 -12 2 13 60.35 8.80 -12 2 14 48.12 12.20 -12 2 15 1028.28 23.00 -12 2 16 249.90 35.80 -12 4 1 639.38 33.20 -12 4 2 12.39 13.50 -12 4 3 10.68 8.10 -12 4 4 262.56 16.40 -12 4 5 150.20 10.50 -12 4 6 171.19 11.30 -12 4 7 50.70 8.70 -12 4 8 1.31 9.60 -12 4 9 190.38 13.80 -12 4 10 12.12 9.10 -12 4 11 49.68 16.80 -12 4 12 14.41 10.70 -12 4 13 -30.66 14.40 -12 4 14 29.30 28.60 -12 6 1 222.29 23.50 -12 6 2 306.75 19.90 -12 6 3 131.50 18.10 -12 6 4 -25.20 21.10 -12 6 5 5.50 23.40 -12 6 6 60.80 29.60 -11 1 1 987.89 14.20 -11 1 2 3.94 4.00 -11 1 3 1248.88 21.90 -11 1 4 61.98 6.20 -11 1 5 512.38 10.40 -11 1 6 915.08 35.20 -11 1 7 9.05 5.70 -11 1 8 -14.51 10.80 -11 1 9 1.99 5.50 -11 1 10 25.80 7.90 -11 1 11 39.77 7.60 -11 1 12 169.08 10.50 -11 1 13 10.11 10.80 -11 1 14 190.47 17.80 -11 1 15 138.68 19.20 -11 1 16 161.32 19.00 -11 3 1 85.37 13.60 -11 3 2 1254.98 22.30 -11 3 3 849.14 20.10 -11 3 4 1.17 4.20 -11 3 5 -3.86 11.70 -11 3 6 1211.70 32.10 -11 3 7 16.73 5.50 -11 3 8 346.16 14.60 -11 3 9 166.57 10.50 -11 3 10 366.41 16.70 -11 3 11 -3.18 21.40 -11 3 12 334.28 20.20 -11 3 13 80.04 12.40 -11 3 14 19.64 15.70 -11 3 15 9.98 8.60 -11 5 1 -3.17 23.40 -11 5 2 998.24 26.20 -11 5 3 621.75 27.80 -11 5 4 27.88 9.40 -11 5 5 109.63 11.70 -11 5 6 74.06 19.40 -11 5 7 4.96 8.30 -11 5 8 859.85 20.00 -11 5 9 290.31 15.40 -11 5 10 530.23 24.70 -11 5 11 11.43 8.80 -10 0 1 -1.21 5.70 -10 0 2 18.23 2.90 -10 0 3 -2.29 7.40 -10 0 4 363.93 7.00 -10 0 5 6.20 3.70 -10 0 6 31.82 3.30 -10 0 7 0.33 3.70 -10 0 8 1435.49 38.60 -10 0 9 11.29 9.80 -10 0 10 121.89 13.40 -10 0 11 -1.83 12.10 -10 0 12 306.76 19.20 -10 0 13 -24.50 12.30 -10 0 14 480.10 37.70 -10 0 15 22.70 17.10 -10 0 16 23.90 19.00 -10 0 17 -5.70 18.30 -10 2 1 634.56 13.10 -10 2 2 103.66 5.90 -10 2 3 210.30 9.70 -10 2 4 6.80 5.40 -10 2 5 22.11 4.60 -10 2 6 96.04 7.50 -10 2 7 966.96 32.20 -10 2 8 -6.79 11.20 -10 2 9 599.96 17.10 -10 2 10 -3.89 13.70 -10 2 11 4.92 5.10 -10 2 12 682.66 41.20 -10 2 13 328.49 23.90 -10 2 14 110.47 13.70 -10 2 15 913.57 28.40 -10 2 16 70.59 10.80 -10 2 17 158.34 14.20 -10 4 1 815.85 21.60 -10 4 2 396.21 15.50 -10 4 3 101.31 12.50 -10 4 4 168.46 10.80 -10 4 5 506.52 12.50 -10 4 6 276.35 14.10 -10 4 7 770.04 25.20 -10 4 8 6.12 6.70 -10 4 9 -7.84 23.40 -10 4 10 -0.18 14.30 -10 4 11 16.71 14.90 -10 4 12 26.57 6.00 -10 4 13 41.57 8.90 -10 4 14 779.10 26.40 -10 4 15 13.60 25.00 -10 6 1 430.83 54.30 -10 6 2 -9.89 21.00 -10 6 3 145.28 18.10 -10 6 4 9.88 9.20 -10 6 5 -3.05 13.30 -10 6 6 18.11 10.50 -10 6 7 139.41 15.70 -10 6 8 253.61 15.90 -10 6 9 1.80 19.80 -9 1 1 798.35 8.80 -9 1 2 2146.48 23.00 -9 1 3 -1.27 7.00 -9 1 4 304.79 6.00 -9 1 5 4628.98 48.90 -9 1 6 2429.75 33.60 -9 1 7 3.55 6.90 -9 1 8 2.81 8.00 -9 1 9 2.57 4.90 -9 1 10 300.72 17.50 -9 1 11 1069.16 20.40 -9 1 12 16.52 10.00 -9 1 13 5.60 9.00 -9 1 14 -9.49 15.80 -9 1 15 -5.14 13.70 -9 1 16 58.10 21.30 -9 1 17 0.45 38.70 -9 1 18 25.26 10.20 -9 3 1 33.59 6.20 -9 3 2 247.49 8.70 -9 3 3 223.66 6.70 -9 3 4 9.68 3.20 -9 3 5 9.75 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93.50 4.50 2 0 11 -2.12 9.40 2 0 12 45.64 6.20 2 0 13 -2.67 14.40 2 0 14 354.30 15.60 2 0 15 -8.90 16.00 2 0 16 39.50 20.10 2 0 17 2.70 19.50 2 0 18 33.50 22.20 2 0 19 2.40 22.10 2 0 20 156.30 35.70 2 2 0 55.91 2.20 2 2 1 339.43 5.30 2 2 2 6474.68 56.40 2 2 333590.99 312.80 2 2 4 607.09 8.90 2 2 5 1589.97 15.70 2 2 6 1.88 1.80 2 2 7 452.77 7.30 2 2 8 1240.01 13.60 2 2 9 3670.06 42.60 2 2 10 1197.46 20.70 2 2 11 1968.33 34.10 2 2 12 -3.41 11.70 2 2 13 178.37 12.30 2 2 14 -5.43 14.30 2 2 15 82.24 6.00 2 2 16 8.63 7.30 2 2 17 41.24 13.90 2 2 18 31.24 17.50 2 2 19 -15.90 24.40 2 4 0 2526.41 25.30 2 4 1 803.06 11.00 2 4 2 2418.58 28.90 2 4 3 584.05 10.00 2 4 4 109.18 4.50 2 4 5 489.90 10.30 2 4 6 356.81 13.70 2 4 7 10.35 10.50 2 4 8 414.18 11.30 2 4 9 151.78 15.50 2 4 10 1413.52 25.00 2 4 11 -5.85 16.10 2 4 12 968.55 36.20 2 4 13 65.90 10.10 2 4 14 380.46 28.10 2 4 15 163.68 16.20 2 4 16 239.27 19.90 2 4 17 40.10 25.00 2 6 0 4.92 5.70 2 6 1 1.49 5.90 2 6 2 93.65 13.20 2 6 3 1496.87 23.20 2 6 4 156.94 11.50 2 6 5 78.18 14.30 2 6 6 315.55 18.40 2 6 7 64.20 8.80 2 6 8 28.38 16.90 2 6 9 317.04 20.20 2 6 10 625.15 50.10 2 6 11 -0.54 20.70 2 6 12 -3.35 15.30 3 1 0 4369.99 41.90 3 1 1 6901.04 59.10 3 1 2 384.76 6.00 3 1 3 8641.89 74.50 3 1 4 33.47 2.00 3 1 5 329.62 5.40 3 1 6 1627.38 17.10 3 1 7 2576.58 23.40 3 1 8 677.09 8.80 3 1 9 3488.57 33.10 3 1 10 25.75 3.90 3 1 11 1087.04 17.80 3 1 12 24.63 5.00 3 1 13 -5.31 11.60 3 1 14 80.14 7.10 3 1 15 326.98 17.10 3 1 16 388.12 26.20 3 1 17 2.51 10.90 3 1 18 97.75 17.30 3 1 19 16.88 11.50 3 3 0 1102.17 17.30 3 3 1 1.20 1.90 3 3 2 3264.27 29.50 3 3 3 1114.43 12.10 3 3 4 943.07 11.10 3 3 5 129.24 3.40 3 3 6 72.73 4.90 3 3 7 374.24 8.30 3 3 8 2035.62 26.40 3 3 9 2921.10 50.00 3 3 10 2352.52 48.00 3 3 11 22.53 6.70 3 3 12 288.80 13.50 3 3 13 -15.81 24.70 3 3 14 56.12 5.90 3 3 15 2060.59 55.40 3 3 16 34.00 14.50 3 3 17 156.30 19.90 3 3 18 59.60 26.50 3 5 0 2340.43 35.00 3 5 1 195.50 8.60 3 5 2 1378.68 29.70 3 5 3 1490.03 30.10 3 5 4 512.33 15.20 3 5 5 70.32 8.60 3 5 6 18.27 7.00 3 5 7 41.18 6.80 3 5 8 157.79 9.90 3 5 9 915.04 29.80 3 5 10 -14.44 15.10 3 5 11 406.07 23.50 3 5 12 43.46 14.30 3 5 13 480.68 30.80 3 5 14 122.70 15.30 3 7 0 -3.82 28.70 3 7 1 146.69 17.70 3 7 2 -15.36 14.70 3 7 3 13.50 18.40 3 7 4 63.10 24.50 3 7 5 14.10 21.60 3 7 6 24.80 21.50 3 7 7 -13.99 18.30 3 7 8 312.13 20.00 3 7 9 292.76 44.80 4 0 096351.30 1158.60 4 0 1 2.64 2.00 4 0 2 2579.52 31.90 4 0 3 0.04 2.10 4 0 4 777.71 10.90 4 0 5 -1.33 6.00 4 0 616971.26 191.30 4 0 7 1.35 2.60 4 0 8 77.57 5.90 4 0 9 -2.57 7.00 4 0 10 376.51 8.80 4 0 11 -3.57 12.20 4 0 12 469.79 16.40 4 0 13 -2.14 10.80 4 0 14 24.12 12.20 4 0 15 -10.50 19.40 4 0 16 456.80 39.50 4 0 17 -13.10 18.50 4 0 19 3.10 25.10 4 2 0 514.80 6.60 4 2 1 8863.70 77.30 4 2 2 2403.86 21.90 4 2 3 6814.49 58.00 4 2 4 1842.58 17.10 4 2 5 2.28 1.80 4 2 6 507.18 9.30 4 2 7 1337.10 16.50 4 2 8 2992.75 33.00 4 2 9 897.99 14.60 4 2 10 378.84 10.00 4 2 11 14.75 8.30 4 2 12 10.14 5.30 4 2 13 375.61 15.20 4 2 14 332.43 14.70 4 2 15 1424.84 27.90 4 2 16 155.64 18.70 4 2 17 149.89 32.80 4 2 18 52.24 23.70 4 4 0 1422.48 19.30 4 4 1 1981.83 21.90 4 4 2 2.79 3.00 4 4 3 134.23 5.50 4 4 4 18.72 3.30 4 4 5 -6.80 12.70 4 4 6 1667.03 49.40 4 4 7 290.33 12.10 4 4 8 86.47 8.90 4 4 9 248.43 16.20 4 4 10 268.21 14.30 4 4 11 1.58 5.00 4 4 12 468.48 26.90 4 4 13 125.31 25.20 4 4 14 302.48 20.00 4 4 15 669.93 50.30 4 4 16 4.94 24.00 4 6 0 628.82 18.00 4 6 1 1.86 9.80 4 6 2 257.03 19.10 4 6 3 553.89 21.50 4 6 4 -11.95 18.20 4 6 5 1104.47 31.20 4 6 6 17.70 6.90 4 6 7 383.05 20.20 4 6 8 245.88 31.80 4 6 9 48.95 15.40 4 6 10 48.88 10.20 4 6 11 260.72 15.90 5 1 0 3573.74 30.60 5 1 1 106.35 3.20 5 1 2 3188.76 28.10 5 1 3 710.34 8.80 5 1 4 360.79 6.80 5 1 5 404.78 6.40 5 1 6 1044.22 11.70 5 1 7 211.09 4.40 5 1 8 21.20 2.90 5 1 9 2754.46 28.20 5 1 10 2236.55 29.20 5 1 11 614.55 16.80 5 1 12 3440.15 45.00 5 1 13 787.27 23.50 5 1 14 8.33 7.90 5 1 15 209.15 17.90 5 1 16 51.17 15.50 5 1 17 24.55 17.00 5 1 18 1643.90 79.40 5 1 19 319.10 42.30 5 3 0 894.93 13.20 5 3 1 1329.69 14.60 5 3 2 599.84 8.30 5 3 3 505.17 9.20 5 3 4 127.84 4.80 5 3 5 1639.84 23.00 5 3 6 2236.58 30.50 5 3 7 231.95 11.40 5 3 8 519.68 12.30 5 3 9 597.37 13.50 5 3 10 32.76 8.20 5 3 11 128.58 10.00 5 3 12 1755.80 29.20 5 3 13 120.16 13.10 5 3 14 14.41 6.90 5 3 15 80.50 19.10 5 3 16 -0.61 14.00 5 3 17 -20.50 17.20 5 5 0 425.26 12.00 5 5 1 26.43 6.00 5 5 2 338.20 17.20 5 5 3 7.65 6.30 5 5 4 717.74 21.50 5 5 5 470.04 15.90 5 5 6 253.78 14.90 5 5 7 52.33 9.30 5 5 8 35.92 9.30 5 5 9 651.09 18.40 5 5 10 116.16 11.90 5 5 11 63.23 13.30 5 5 12 5.03 8.70 5 5 13 317.45 19.90 5 5 14 132.70 31.70 5 7 0 -6.01 15.50 5 7 1 124.95 25.60 5 7 2 88.30 25.90 5 7 3 373.49 24.50 5 7 4 338.20 37.00 5 7 5 1849.70 83.10 5 7 7 -1.20 20.80 5 7 8 8.20 23.60 6 0 013471.00 127.00 6 0 1 -1.66 5.90 6 0 2 31.23 2.50 6 0 3 2.22 3.40 6 0 4 1842.44 21.80 6 0 5 -3.78 5.40 6 0 6 7429.96 72.70 6 0 7 -3.92 6.20 6 0 8 555.93 12.70 6 0 9 2.57 4.90 6 0 10 1052.70 35.30 6 0 11 -1.90 10.00 6 0 12 143.62 14.10 6 0 13 12.60 7.10 6 0 14 3.42 7.10 6 0 15 -11.70 19.60 6 0 16 288.40 35.40 6 0 17 28.10 23.60 6 0 18 118.90 33.50 6 2 0 601.56 7.40 6 2 1 1055.52 12.00 6 2 2 4238.37 38.00 6 2 3 4916.85 46.00 6 2 4 -2.78 6.30 6 2 5 10.83 2.40 6 2 6 100.26 3.60 6 2 7 0.36 3.50 6 2 8 1494.25 22.00 6 2 9 1860.43 28.90 6 2 10 98.83 7.10 6 2 11 873.97 24.80 6 2 12 35.03 9.80 6 2 13 78.30 9.10 6 2 14 0.64 14.30 6 2 15 86.59 10.00 6 2 16 -6.98 16.10 6 2 17 57.86 10.80 6 2 18 1.81 14.10 6 4 0 8228.64 89.80 6 4 1 245.59 7.00 6 4 2 146.59 7.40 6 4 3 49.95 8.40 6 4 4 426.00 15.50 6 4 5 210.39 10.20 6 4 6 2759.93 37.10 6 4 7 237.39 11.80 6 4 8 800.64 21.50 6 4 9 289.79 13.70 6 4 10 230.33 16.60 6 4 11 6.46 10.20 6 4 12 339.20 16.70 6 4 13 171.90 13.30 6 4 14 17.70 12.50 6 4 15 183.41 23.40 6 6 0 21.68 9.90 6 6 1 272.28 20.50 6 6 2 -3.60 17.30 6 6 3 58.75 8.60 6 6 4 -0.25 14.00 6 6 5 31.32 14.00 6 6 6 200.83 13.80 6 6 7 15.93 7.40 6 6 8 168.40 17.90 6 6 9 49.85 12.40 6 6 10 186.01 11.80 6 6 11 85.20 27.60 7 1 0 1909.35 17.10 7 1 1 948.55 10.50 7 1 2 611.93 8.20 7 1 3 949.78 12.60 7 1 4 38.11 3.00 7 1 5 787.81 10.00 7 1 6 1568.65 17.70 7 1 7 1009.99 14.00 7 1 8 47.66 4.80 7 1 9 -4.01 8.90 7 1 10 16.57 6.80 7 1 11 128.36 9.40 7 1 12 463.55 18.20 7 1 13 17.44 7.10 7 1 14 -10.09 21.60 7 1 15 77.62 11.00 7 1 16 33.18 11.40 7 1 17 -1.98 16.00 7 1 18 100.80 33.60 7 3 0 979.93 12.90 7 3 1 419.79 8.50 7 3 2 1237.42 21.10 7 3 3 954.41 15.50 7 3 4 13.14 3.40 7 3 5 756.82 17.10 7 3 6 -1.25 11.20 7 3 7 324.30 12.40 7 3 8 2918.47 38.80 7 3 9 879.81 20.90 7 3 10 175.76 9.70 7 3 11 25.35 9.30 7 3 12 1363.83 29.80 7 3 13 198.62 13.90 7 3 14 -4.12 16.00 7 3 15 1004.16 15.00 7 3 16 31.65 12.80 7 3 17 -21.80 25.40 7 5 0 861.40 24.00 7 5 1 45.97 10.40 7 5 2 24.32 13.20 7 5 3 451.66 19.50 7 5 4 364.74 17.20 7 5 5 71.57 7.50 7 5 6 127.50 8.90 7 5 7 -7.20 15.70 7 5 8 175.55 13.10 7 5 9 68.17 9.40 7 5 10 1.46 6.90 7 5 11 610.36 22.40 7 5 12 743.12 30.10 7 5 13 76.50 54.50 7 7 0 20.58 29.70 7 7 1 14.00 22.50 7 7 2 18.88 14.90 7 7 3 25.70 11.70 7 7 4 120.30 30.90 7 7 5 126.80 32.50 8 0 0 455.90 8.30 8 0 1 -0.13 5.40 8 0 2 64.52 4.30 8 0 3 -0.34 6.40 8 0 4 3312.05 45.30 8 0 5 -1.31 9.10 8 0 6 87.39 6.40 8 0 7 -10.94 8.80 8 0 8 226.90 13.60 8 0 9 -8.27 9.20 8 0 10 377.82 19.70 8 0 11 -4.55 11.70 8 0 12 924.79 26.20 8 0 13 -14.58 14.30 8 0 14 559.91 27.00 8 0 15 -14.10 19.30 8 0 16 9.20 22.20 8 0 17 48.40 29.00 8 2 0 479.79 6.90 8 2 1 880.17 13.10 8 2 2 160.29 4.00 8 2 3 6392.45 78.40 8 2 4 570.09 10.90 8 2 5 392.95 9.30 8 2 6 1218.14 22.90 8 2 7 818.79 19.20 8 2 8 306.20 10.60 8 2 9 1811.86 26.90 8 2 10 464.74 19.90 8 2 11 212.65 15.20 8 2 12 47.49 12.10 8 2 13 112.20 10.70 8 2 14 6.70 10.00 8 2 15 338.35 21.20 8 2 16 133.87 15.50 8 2 17 2.16 14.80 8 4 0 17.70 6.80 8 4 1 173.84 11.00 8 4 2 172.92 11.40 8 4 3 60.82 7.10 8 4 4 289.45 9.20 8 4 5 307.29 17.70 8 4 6 31.93 11.60 8 4 7 20.38 9.10 8 4 8 11.87 5.60 8 4 9 110.52 8.80 8 4 10 1.72 7.70 8 4 11 4.25 9.40 8 4 12 216.03 13.90 8 4 13 600.44 24.00 8 4 14 88.46 16.80 8 4 15 63.70 31.90 8 6 0 102.34 14.10 8 6 1 26.30 19.60 8 6 2 567.72 44.50 8 6 3 1636.69 42.60 8 6 4 12.07 8.60 8 6 5 844.78 22.60 8 6 6 -16.83 21.70 8 6 7 62.59 20.00 8 6 8 346.09 22.80 8 6 9 449.89 33.30 8 6 10 100.50 32.00 9 1 0 3031.12 27.40 9 1 1 585.72 9.20 9 1 2 1939.90 19.00 9 1 3 1490.49 18.50 9 1 4 -0.21 9.80 9 1 5 67.75 6.40 9 1 6 59.30 6.30 9 1 7 9.36 7.10 9 1 8 1042.74 23.20 9 1 9 2472.28 34.20 9 1 10 1947.57 51.40 9 1 11 146.49 11.80 9 1 12 287.09 18.70 9 1 13 364.33 27.90 9 1 14 12.59 8.00 9 1 15 858.79 23.60 9 1 16 397.90 21.50 9 3 0 316.28 13.50 9 3 1 204.11 12.40 9 3 2 550.84 10.90 9 3 3 32.52 6.20 9 3 4 26.02 9.10 9 3 5 154.35 14.60 9 3 6 284.14 11.90 9 3 7 261.86 15.80 9 3 8 161.42 11.40 9 3 9 180.38 12.40 9 3 10 188.02 12.30 9 3 11 35.31 11.50 9 3 12 215.44 17.30 9 3 13 35.45 15.00 9 3 14 43.22 10.40 9 3 15 130.49 18.40 9 5 0 48.49 10.10 9 5 1 55.13 12.70 9 5 2 1109.33 22.90 9 5 3 13.59 11.00 9 5 4 9.90 8.00 9 5 5 130.56 10.60 9 5 6 2.79 8.30 9 5 7 81.66 21.40 9 5 8 251.06 12.10 9 5 9 351.44 17.90 9 5 10 357.42 16.90 9 5 11 272.05 14.00 9 5 12 15.01 12.00 10 0 0 3024.16 36.20 10 0 1 -2.96 9.10 10 0 2 4.68 9.60 10 0 3 3.03 9.10 10 0 4 35.72 8.80 10 0 5 -8.16 7.90 10 0 6 4177.18 80.10 10 0 7 -6.53 9.90 10 0 8 26.69 10.00 10 0 9 -0.38 11.20 10 0 10 1434.32 34.40 10 0 11 -5.92 13.60 10 0 12 578.53 27.00 10 0 13 -7.57 15.40 10 0 14 43.83 16.40 10 0 15 32.90 23.80 10 0 16 402.40 54.40 10 2 0 1084.69 15.50 10 2 1 1185.31 22.80 10 2 2 528.87 10.30 10 2 3 9.37 5.00 10 2 4 -0.39 16.80 10 2 5 -0.40 9.60 10 2 6 415.17 9.80 10 2 7 830.06 22.40 10 2 8 392.77 12.20 10 2 9 141.78 13.50 10 2 10 12.49 12.60 10 2 11 25.06 14.40 10 2 12 21.00 9.70 10 2 13 7.85 8.90 10 2 14 16.09 9.90 10 2 15 164.98 20.50 10 4 0 3204.43 63.00 10 4 1 30.12 7.00 10 4 2 10.13 5.40 10 4 3 35.61 6.30 10 4 4 -4.77 17.40 10 4 5 46.41 7.90 10 4 6 2114.02 27.80 10 4 7 388.71 19.00 10 4 8 441.66 24.00 10 4 9 214.04 14.40 10 4 10 -12.30 18.30 10 4 11 2.94 12.80 10 4 12 89.80 14.60 10 4 13 153.63 14.60 10 6 0 -3.47 38.00 10 6 1 154.74 47.90 10 6 2 82.81 30.10 10 6 3 497.48 26.80 10 6 4 129.81 34.40 10 6 5 19.13 11.00 10 6 6 23.31 8.40 10 6 7 145.71 16.40 11 1 0 1059.72 15.90 11 1 1 52.36 6.50 11 1 2 -4.03 12.10 11 1 3 191.81 7.90 11 1 4 16.71 9.80 11 1 5 933.27 24.10 11 1 6 425.72 11.50 11 1 7 18.32 9.80 11 1 8 -0.32 12.40 11 1 9 323.18 16.60 11 1 10 -2.13 13.80 11 1 11 59.07 6.50 11 1 12 212.43 11.80 11 1 13 11.00 11.00 11 1 14 -8.32 25.20 11 1 15 26.15 17.60 11 1 16 2.20 19.60 11 3 0 288.94 10.40 11 3 1 76.09 10.10 11 3 2 27.43 6.70 11 3 3 325.62 12.60 11 3 4 29.93 9.50 11 3 5 747.99 16.80 11 3 6 280.17 16.10 11 3 7 136.73 8.90 11 3 8 613.75 20.50 11 3 9 -2.36 17.50 11 3 10 152.01 27.40 11 3 11 142.97 14.70 11 3 12 682.28 31.00 11 3 13 449.49 22.30 11 5 0 15.64 8.50 11 5 1 40.19 9.90 11 5 2 264.36 14.40 11 5 3 58.44 8.50 11 5 4 29.28 9.20 11 5 5 6.08 13.20 11 5 6 101.05 11.20 11 5 7 0.13 13.80 11 5 8 9.92 10.10 11 5 9 214.50 15.00 12 0 0 1800.43 34.30 12 0 1 -11.32 9.10 12 0 2 435.05 41.80 12 0 3 3.56 9.50 12 0 4 977.01 74.90 12 0 5 -7.26 26.20 12 0 6 1485.45 34.50 12 0 7 -1.76 11.50 12 0 8 140.83 17.20 12 0 9 7.68 7.40 12 0 10 132.29 15.90 12 0 11 -4.94 13.70 12 0 12 420.95 28.60 12 0 13 -4.67 15.00 12 0 14 228.69 37.80 12 2 0 139.70 10.10 12 2 1 76.38 6.90 12 2 2 78.23 7.10 12 2 3 391.63 10.40 12 2 4 7.78 11.00 12 2 5 300.56 16.10 12 2 6 672.49 15.90 12 2 7 9.57 5.30 12 2 8 59.24 10.20 12 2 9 797.09 20.10 12 2 10 98.56 9.40 12 2 11 215.25 33.90 12 2 12 9.24 8.70 12 2 13 -4.28 14.60 12 2 14 96.10 26.90 12 4 0 127.96 10.30 12 4 1 42.95 8.40 12 4 2 345.37 15.90 12 4 3 3.10 6.70 12 4 4 337.51 18.50 12 4 5 159.43 18.50 12 4 6 385.54 39.80 12 4 7 177.39 19.80 12 4 8 16.39 16.80 12 4 9 -3.27 16.20 12 4 10 485.27 22.20 12 4 11 22.98 10.30 12 4 12 -16.10 21.10 12 6 0 12.88 18.60 12 6 1 49.31 17.00 12 6 2 365.20 39.20 12 6 3 970.50 59.20 13 1 0 824.66 22.30 13 1 1 273.63 11.70 13 1 2 391.64 13.60 13 1 3 1495.33 44.30 13 1 4 -5.13 12.30 13 1 5 76.18 9.40 13 1 6 29.42 10.00 13 1 7 32.24 6.50 13 1 8 1527.01 30.10 13 1 9 555.06 23.60 13 1 10 633.76 24.70 13 1 11 315.92 17.10 13 1 12 111.68 10.00 13 1 13 -16.13 17.10 13 1 14 66.50 26.00 13 3 0 35.07 10.10 13 3 1 19.15 9.50 13 3 2 221.78 14.60 13 3 3 12.91 9.30 13 3 4 142.17 13.60 13 3 5 212.11 15.20 13 3 6 1.02 7.70 13 3 7 21.96 7.60 13 3 8 -5.30 18.10 13 3 9 -2.96 16.50 13 3 10 229.84 19.40 13 3 11 63.89 18.10 13 3 12 31.30 22.90 13 5 0 10.57 16.60 13 5 1 95.77 11.80 13 5 2 449.49 27.90 13 5 3 -3.64 12.30 13 5 4 73.70 10.50 13 5 5 34.70 9.60 13 5 6 0.61 9.90 13 5 7 84.00 27.20 14 0 0 132.07 16.50 14 0 1 3.31 7.10 14 0 2 154.30 14.50 14 0 3 8.29 7.30 14 0 4 197.57 17.80 14 0 5 -8.10 14.10 14 0 6 255.95 20.80 14 0 7 -6.27 29.10 14 0 8 423.98 24.90 14 0 9 -12.01 28.80 14 0 10 126.31 14.10 14 0 11 -3.37 15.70 14 0 12 323.35 23.50 14 0 13 46.40 21.50 14 2 0 1067.15 23.20 14 2 1 442.11 17.90 14 2 2 8.58 10.60 14 2 3 405.30 22.10 14 2 4 -4.19 14.20 14 2 5 116.85 15.10 14 2 6 474.97 22.50 14 2 7 981.02 29.90 14 2 8 -6.93 13.60 14 2 9 164.23 12.70 14 2 10 45.66 12.40 14 2 11 62.76 11.20 14 2 12 38.90 25.30 14 4 0 210.69 14.10 14 4 1 15.88 10.90 14 4 2 26.02 8.30 14 4 3 5.55 8.60 14 4 4 183.72 16.10 14 4 5 15.65 10.90 14 4 6 378.60 36.10 14 4 7 329.18 34.20 14 4 8 155.89 25.80 15 1 0 332.71 16.30 15 1 1 25.21 13.70 15 1 2 9.53 6.10 15 1 3 81.44 7.50 15 1 4 71.53 7.70 15 1 5 141.50 9.50 15 1 6 129.16 9.30 15 1 7 159.76 14.60 15 1 8 82.62 8.00 15 1 9 120.37 10.80 15 1 10 12.29 11.70 15 1 11 49.65 11.00 15 1 12 11.00 19.40 15 3 0 -5.75 13.80 15 3 1 118.17 9.80 15 3 2 19.84 16.60 15 3 3 39.57 10.50 15 3 4 293.37 22.80 15 3 5 264.15 14.20 15 3 6 138.96 14.20 15 3 7 100.81 24.10 15 3 8 22.43 14.40 15 5 0 279.59 20.80 15 5 1 91.00 20.00 15 5 2 328.80 35.80 15 5 3 48.52 28.40 15 5 4 8.10 23.20 16 0 0 842.20 47.30 16 0 1 21.70 16.60 16 0 2 137.00 12.10 16 0 3 -18.11 21.40 16 0 4 4.49 9.50 16 0 5 -2.99 14.30 16 0 6 1100.87 49.90 16 0 7 7.34 17.10 16 0 8 107.65 13.70 16 0 9 -4.41 12.90 16 0 10 -8.47 13.70 16 2 0 -1.82 20.60 16 2 1 38.86 10.80 16 2 2 134.07 25.20 16 2 3 232.84 14.30 16 2 4 213.69 13.60 16 2 5 16.76 8.40 16 2 6 38.26 13.90 16 2 7 222.91 17.70 16 2 8 169.51 18.40 16 2 9 31.62 14.70 16 2 10 23.30 24.80 16 4 0 3.23 11.70 16 4 1 44.49 15.50 16 4 2 100.31 13.90 16 4 3 21.31 17.90 16 4 4 91.49 19.30 16 4 5 17.00 23.40 17 1 0 42.86 12.50 17 1 1 18.86 9.40 17 1 2 21.16 9.40 17 1 3 579.23 27.50 17 1 4 102.84 22.60 17 1 5 3.00 8.90 17 1 6 66.56 10.10 17 1 7 44.18 9.30 17 1 8 545.61 27.70 17 1 9 -8.06 14.20 17 3 0 364.88 38.40 17 3 1 62.97 19.20 17 3 2 17.38 12.80 17 3 3 6.54 8.40 17 3 4 207.89 20.20 17 3 5 299.63 31.10 17 3 7 35.00 22.30 18 0 0 -1.10 17.40 18 0 1 6.60 18.10 18 0 2 232.30 30.80 18 0 3 -14.70 17.50 18 0 4 237.70 30.80 18 0 5 7.83 14.90 18 0 6 254.42 19.10 18 0 7 -30.10 20.40 18 0 8 215.40 35.50 18 2 0 306.24 36.20 18 2 1 139.66 29.50 18 2 2 42.60 20.20 18 2 3 99.92 18.00 18 2 4 27.88 8.10 18 2 5 68.76 18.90 19 1 0 2.54 8.80 19 1 1 96.15 16.50 19 1 2 11.51 10.60 19 1 4 8.80 22.90 19 1 5 60.20 28.80 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 3964 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp O1W O 0.59669(7) 0.84008(17) 0.32427(6) 0.0226(2) Uani 1 1 d . . H1W H 0.5907(12) 0.695(4) 0.3391(13) 0.038(5) Uiso 1 1 d . . H2W H 0.6031(13) 0.918(4) 0.3739(14) 0.048(6) Uiso 1 1 d . . C1 C 0.60787(8) 0.32220(19) 0.45830(8) 0.0151(2) Uani 1 1 d . . C2 C 0.64004(9) 0.5304(2) 0.51904(7) 0.0185(3) Uani 1 1 d . . H2A H 0.5951 0.6614 0.5067 0.022 Uiso 1 1 calc R U H2B H 0.7010 0.5844 0.4995 0.022 Uiso 1 1 calc R U C3 C 0.65043(8) 0.4862(2) 0.62359(7) 0.0170(2) Uani 1 1 d . . H3A H 0.7026 0.3745 0.6381 0.020 Uiso 1 1 calc R U H3B H 0.5927 0.4116 0.6428 0.020 Uiso 1 1 calc R U C4 C 0.66893(8) 0.7127(2) 0.67905(8) 0.0176(2) Uani 1 1 d . . H4A H 0.6778 0.6739 0.7461 0.021 Uiso 1 1 calc R U H4B H 0.7272 0.7865 0.6607 0.021 Uiso 1 1 calc R U O2 O 0.61216(6) 0.11588(15) 0.49042(5) 0.0220(2) Uani 1 1 d . . O1 O 0.57822(6) 0.37113(15) 0.37536(5) 0.0196(2) Uani 1 1 d . . N1 N 0.59020(7) 0.88469(17) 0.66318(6) 0.0162(2) Uani 1 1 d . . H1A H 0.5967 0.9664 0.6097 0.024 Uiso 1 1 calc R U H1B H 0.5910 0.9873 0.7118 0.024 Uiso 1 1 calc R U H1C H 0.5351 0.8049 0.6583 0.024 Uiso 1 1 calc R U 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 O1W 0.0385(6) 0.0147(4) 0.0142(4) 0.0015(3) -0.0002(4) 0.0001(4) C1 0.0180(5) 0.0137(5) 0.0138(5) -0.0011(4) 0.0030(4) -0.0004(4) C2 0.0296(6) 0.0130(5) 0.0129(5) -0.0009(4) 0.0015(4) -0.0041(4) C3 0.0234(6) 0.0139(5) 0.0134(5) -0.0003(4) 0.0000(4) 0.0021(4) C4 0.0211(6) 0.0185(6) 0.0129(5) -0.0028(4) -0.0013(4) 0.0015(4) O2 0.0384(5) 0.0122(4) 0.0153(4) 0.0004(3) 0.0013(4) -0.0007(3) O1 0.0286(5) 0.0161(4) 0.0133(4) 0.0006(3) -0.0025(3) -0.0025(3) N1 0.0227(5) 0.0137(4) 0.0122(4) -0.0017(3) 0.0008(3) -0.0008(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O2 C1 O1 123.64(10) O2 C1 C2 120.28(10) O1 C1 C2 116.08(10) C1 C2 C3 116.47(10) C4 C3 C2 112.43(10) N1 C4 C3 111.56(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 O2 1.2551(14) C1 O1 1.2685(13) C1 C2 1.5177(15) C2 C3 1.5239(15) C3 C4 1.5221(16) C4 N1 1.4966(15)