#------------------------------------------------------------------------------ #$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $ #$Revision: 262343 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108772.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_2108772 loop_ _publ_author_name 'Safari, Fatemeh' 'Katrusiak, Andrzej' _publ_section_title ; Structure--property relationships of molecular shape and orientation with compression and expansion of xylitol ; _journal_coeditor_code UM5047 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520621000445 _journal_volume 77 _journal_year 2021 _chemical_absolute_configuration rm _chemical_formula_moiety 'C5 H12 O5' _chemical_formula_sum 'C5 H12 O5' _chemical_formula_weight 152.15 _chemical_name_common xylitol _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 _atom_sites_solution_primary dual _audit_creation_date 2020-04-30 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2993(3) _cell_length_b 8.9697(4) _cell_length_c 8.9693(4) _cell_measurement_reflns_used 632 _cell_measurement_temperature 286.00(10) _cell_measurement_theta_max 26.2670 _cell_measurement_theta_min 4.9010 _cell_volume 667.69(5) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment air _diffrn_ambient_temperature 286.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.2413 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.939 _diffrn_measured_fraction_theta_max 0.869 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 37.00 80.00 1.00 1.00 -- 1.09 178.00-180.00 43 2 \w -38.00 9.00 1.00 2.94 -- 31.37 117.00-168.00 47 3 \w -5.00 91.00 1.00 2.94 -- 31.37 57.00 150.00 96 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0296740000 _diffrn_orient_matrix_UB_12 -0.0336510000 _diffrn_orient_matrix_UB_13 0.0660673000 _diffrn_orient_matrix_UB_21 -0.0266081000 _diffrn_orient_matrix_UB_22 -0.0623453000 _diffrn_orient_matrix_UB_23 -0.0419630000 _diffrn_orient_matrix_UB_31 0.0756280000 _diffrn_orient_matrix_UB_32 -0.0351285000 _diffrn_orient_matrix_UB_33 0.0111633000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0139 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.939 _diffrn_reflns_Laue_measured_fraction_max 0.869 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1283 _diffrn_reflns_point_group_measured_fraction_full 0.769 _diffrn_reflns_point_group_measured_fraction_max 0.698 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.880 _diffrn_reflns_theta_min 3.212 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.136 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.98614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description prism _exptl_crystal_F_000 328 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.154 _refine_diff_density_min -0.190 _refine_diff_density_rms 0.041 _refine_ls_abs_structure_details ; Flack x determined using 233 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 96 _refine_ls_number_reflns 1011 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_gt 0.0328 _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^)+(0.0408P)^2^+0.0071P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0754 _refine_ls_wR_factor_ref 0.0788 _reflns_Friedel_coverage 0.348 _reflns_Friedel_fraction_full 0.515 _reflns_Friedel_fraction_max 0.445 _reflns_number_gt 937 _reflns_number_total 1011 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file um5047sup1.cif _cod_data_source_block Xylitol0_0001GPa _cod_database_code 2108772 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_usercomment 'pok temp' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 93.41 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 25.63 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H) groups 2.a Ternary CH refined with riding coordinates: C3(H3A), C2(H2A), C4(H4A) 2.b Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C5(H5A,H5B) 2.c Idealised tetrahedral OH refined as rotating group: O4(H4), O2(H2), O3(H3), O1(H1), O5(H5) ; _shelx_res_file ; TITL xyl_a.res in P2(1)2(1)2(1) xyl.res created by SHELXL-2018/3 at 12:21:37 on 13-Dec-2020 REM Old TITL xyl in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.101, Rweak 0.106, Alpha 0.001 REM 0.216 for 10 systematic absences, Orientation as input REM Flack x = 0.356 ( 1.249 ) from 233 Parsons' quotients REM Formula found by SHELXT: C5 O5 CELL 0.71073 8.2993 8.9697 8.9693 90 90 90 ZERR 4 0.0003 0.0004 0.0004 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O UNIT 20 48 20 L.S. 44 0 0 PLAN 20 BOND list 4 more 3 fmap 2 53 acta REM REM REM WGHT 0.040800 0.007100 FVAR 1.59686 O4 3 0.479465 0.641770 0.617798 11.00000 0.03181 0.02759 = 0.02468 -0.00306 -0.00494 0.00449 AFIX 147 H4 2 0.514387 0.596011 0.690047 11.00000 -1.50000 AFIX 0 O2 3 0.864416 0.566823 0.314677 11.00000 0.02653 0.02727 = 0.03510 -0.00093 0.00821 -0.00193 AFIX 147 H2 2 0.897570 0.651349 0.331163 11.00000 -1.50000 AFIX 0 O3 3 0.569358 0.708991 0.320321 11.00000 0.03362 0.02107 = 0.03027 0.00248 -0.00117 0.00110 AFIX 147 H3 2 0.577965 0.708510 0.229246 11.00000 -1.50000 AFIX 0 O1 3 0.927778 0.328861 0.521657 11.00000 0.02214 0.02404 = 0.04419 0.00196 -0.00242 0.00140 AFIX 147 H1 2 0.988150 0.400148 0.509194 11.00000 -1.50000 AFIX 0 O5 3 0.163100 0.533674 0.543619 11.00000 0.02266 0.02925 = 0.04631 -0.00663 0.00577 -0.00217 AFIX 147 H5 2 0.137266 0.611194 0.585771 11.00000 -1.50000 AFIX 0 C3 1 0.577575 0.558689 0.375405 11.00000 0.02361 0.01697 = 0.02836 -0.00369 -0.00113 0.00038 AFIX 13 H3A 2 0.551375 0.490747 0.293346 11.00000 -1.20000 AFIX 0 C2 1 0.750776 0.525346 0.427634 11.00000 0.02053 0.02003 = 0.02471 -0.00155 0.00329 -0.00050 AFIX 13 H2A 2 0.773369 0.581104 0.519241 11.00000 -1.20000 AFIX 0 C1 1 0.774196 0.360410 0.455817 11.00000 0.01996 0.02181 = 0.03828 -0.00248 -0.00113 -0.00033 AFIX 23 H1A 2 0.689612 0.324989 0.521509 11.00000 -1.20000 H1B 2 0.765049 0.306939 0.362197 11.00000 -1.20000 AFIX 0 C4 1 0.451828 0.539384 0.496597 11.00000 0.02273 0.01818 = 0.02873 -0.00362 -0.00173 0.00160 AFIX 13 H4A 2 0.458525 0.437329 0.535114 11.00000 -1.20000 AFIX 0 C5 1 0.283472 0.564739 0.434901 11.00000 0.02343 0.03243 = 0.03161 -0.00540 -0.00110 0.00044 AFIX 23 H5A 2 0.273366 0.667466 0.402428 11.00000 -1.20000 H5B 2 0.267020 0.501030 0.348850 11.00000 -1.20000 AFIX 0 HKLF 4 REM xyl_a.res in P2(1)2(1)2(1) REM wR2 = 0.0788, GooF = S = 1.064, Restrained GooF = 1.064 for all data REM R1 = 0.0328 for 937 Fo > 4sig(Fo) and 0.0369 for all 1011 data REM 96 parameters refined using 0 restraints END WGHT 0.0408 0.0071 REM Highest difference peak 0.154, deepest hole -0.190, 1-sigma level 0.041 Q1 1 0.8790 0.7241 0.4939 11.00000 0.05 0.15 Q2 1 0.3036 0.6429 0.3644 11.00000 0.05 0.15 Q3 1 0.4787 0.3713 0.5952 11.00000 0.05 0.14 Q4 1 0.6684 0.5366 0.3953 11.00000 0.05 0.13 Q5 1 0.1903 0.7767 0.3897 11.00000 0.05 0.13 Q6 1 0.9794 0.6771 0.4928 11.00000 0.05 0.13 Q7 1 0.4312 0.7240 0.3447 11.00000 0.05 0.13 Q8 1 0.7161 0.3407 0.5781 11.00000 0.05 0.13 Q9 1 0.7367 0.4231 0.6566 11.00000 0.05 0.13 Q10 1 0.4539 0.8397 0.3388 11.00000 0.05 0.12 Q11 1 0.3603 0.5262 0.4495 11.00000 0.05 0.12 Q12 1 0.6780 0.2397 0.6238 11.00000 0.05 0.12 Q13 1 0.3716 0.3416 0.4943 11.00000 0.05 0.12 Q14 1 0.5619 0.7364 0.5117 11.00000 0.05 0.12 Q15 1 0.7865 0.6536 0.4877 11.00000 0.05 0.11 Q16 1 0.6642 0.7407 0.3871 11.00000 0.05 0.11 Q17 1 0.6574 0.6390 0.5531 11.00000 0.05 0.11 Q18 1 0.4471 0.5006 0.2538 11.00000 0.05 0.11 Q19 1 0.5108 0.7534 0.4187 11.00000 0.05 0.11 Q20 1 0.8289 0.4948 0.1773 11.00000 0.05 0.11 ; _shelx_res_checksum 53969 _shelx_hkl_file ; 0 0 3 -0.69 1.67 0 0 4 19.04 3.37 0 0 5 -0.51 1.96 0 0 6 855.39 24.95 0 0 7 -0.23 2.95 0 0 8 145.37 11.54 0 0 9 2.35 3.58 0 0 10 15.71 5.71 0 0 11 0.96 3.84 0 1 -1 889.85 18.67 0 1 2 4201.99 55.72 0 -1 3 9998.00 125.92 0 1 3 9999.00 125.36 0 1 4 772.36 19.75 0 -1 4 785.82 20.06 0 -1 5 141.62 8.86 0 1 5 148.01 8.77 0 1 6 59.98 6.27 0 -1 6 68.15 6.99 0 -1 7 6.13 2.91 0 1 7 11.35 4.15 0 1 8 45.16 6.60 0 -1 8 43.79 7.01 0 1 9 -2.26 3.90 0 1 10 223.53 16.61 0 1 11 42.40 8.18 0 -2 0 8307.35 117.91 0 2 1 1615.25 26.14 0 -2 1 1636.58 35.24 0 2 -1 1671.67 35.68 0 2 -2 3202.11 56.69 0 2 2 3361.29 47.55 0 2 -3 385.99 15.87 0 2 3 382.78 12.31 0 2 4 49.63 5.00 0 2 5 11.99 3.00 0 2 6 221.56 12.15 0 2 7 407.67 18.03 0 2 8 45.51 7.03 0 2 9 99.12 10.65 0 2 10 8.06 5.55 0 2 11 16.93 6.17 0 -3 0 0.11 2.70 0 -3 1 7844.73 119.55 0 3 -1 7642.51 119.27 0 3 2 1220.64 24.61 0 3 -2 1190.99 34.51 0 -3 2 1234.65 34.97 0 3 3 5.17 2.46 0 3 -3 8.30 3.65 0 3 4 254.97 11.60 0 3 -4 264.23 15.58 0 3 5 52.90 5.71 0 3 6 417.92 17.51 0 3 7 2.86 3.51 0 3 8 122.58 11.14 0 3 9 27.44 6.42 0 3 10 40.52 7.57 0 3 11 -5.30 4.73 0 -4 0 3.34 3.20 0 -4 1 665.23 28.96 0 -4 -1 638.04 30.63 0 4 -2 58.42 8.71 0 4 2 47.09 4.85 0 -4 2 45.32 7.57 0 4 -3 605.57 27.00 0 4 3 581.82 18.01 0 -4 3 566.03 26.05 0 4 4 167.41 9.92 0 4 5 144.91 10.00 0 4 6 4.30 3.33 0 4 7 316.49 16.75 0 4 8 137.96 11.87 0 4 9 39.18 7.56 0 4 10 -4.57 4.64 0 -5 1 7971.60 141.46 0 -5 2 91.04 11.99 0 5 2 102.39 7.77 0 -5 3 1146.73 42.48 0 5 -3 1221.36 44.18 0 5 3 1176.36 29.42 0 5 4 406.01 16.68 0 5 5 1049.72 29.81 0 5 6 101.73 9.50 0 5 7 23.34 6.13 0 5 8 37.23 7.12 0 5 9 132.08 12.59 0 6 2 1064.97 28.95 0 6 3 454.42 18.50 0 6 4 131.02 10.09 0 6 5 104.13 9.50 0 6 6 3.09 3.84 0 6 7 21.47 6.04 0 6 8 49.48 7.95 0 6 9 20.28 6.34 0 7 2 1600.94 39.66 0 7 3 -0.97 3.06 0 7 4 338.67 17.44 0 7 5 4.46 4.45 0 7 6 34.24 6.99 0 7 7 36.50 7.34 0 7 8 0.02 3.68 0 8 2 5.46 4.12 0 8 3 2.15 3.41 0 8 4 32.43 7.00 0 8 5 36.68 6.62 0 8 6 177.64 14.47 0 8 7 49.63 8.49 0 9 2 37.55 6.87 0 9 3 196.62 15.03 0 9 4 -3.54 3.96 0 9 5 85.00 10.18 0 9 6 37.23 7.82 0 10 1 75.21 10.37 0 10 2 386.82 22.08 0 10 3 90.41 11.01 0 10 4 -0.57 4.01 0 10 5 20.18 6.59 0 11 1 63.36 10.23 0 11 2 16.87 6.82 1 0 -2 6399.92 81.36 -1 0 2 6481.94 82.12 1 0 3 131.23 6.02 -1 0 3 123.35 6.64 1 0 4 33.44 3.80 -1 0 4 38.16 4.44 -1 0 5 626.44 19.52 1 0 5 642.22 18.59 1 0 6 355.19 14.90 -1 0 6 384.28 16.38 1 0 7 539.71 20.29 -1 0 7 545.79 21.69 -1 0 8 18.20 4.85 1 0 8 29.97 5.92 1 0 9 51.06 8.05 -1 0 9 35.98 6.84 -1 0 10 14.72 5.98 1 0 10 19.28 6.22 -1 0 11 -2.61 4.02 -1 1 11 17.26 6.32 -1 1 10 155.40 14.18 -1 1 9 268.98 17.49 -1 1 8 27.98 5.86 -1 1 7 302.86 15.69 -1 1 6 150.35 10.13 -1 1 5 705.31 20.76 -1 1 4 500.85 15.80 -1 1 3 655.40 16.80 -1 1 2 1269.45 22.80 -1 1 1 1524.29 31.81 1 -1 0 1082.80 25.62 1 -1 -1 1481.14 30.93 1 -1 -2 1266.59 29.96 -1 -1 2 1299.35 22.89 1 1 3 685.93 15.05 -1 -1 3 657.76 16.73 1 1 4 508.25 14.47 -1 -1 4 507.45 16.04 1 1 5 705.10 19.60 -1 -1 5 719.54 21.35 -1 -1 6 115.48 9.18 1 1 6 149.09 9.42 -1 -1 7 288.90 15.61 1 1 7 260.45 13.80 -1 -1 8 33.11 6.48 1 1 8 35.81 6.25 1 1 9 294.47 17.36 -1 -1 9 272.26 17.76 -1 -1 10 109.47 12.05 -1 2 10 20.91 6.34 -1 2 9 95.99 10.55 -1 2 8 371.53 19.11 -1 2 7 367.70 17.59 -1 2 6 161.44 10.83 -1 2 5 165.44 10.07 1 2 -4 688.50 16.97 -1 2 4 641.27 19.16 -1 2 3 4536.73 66.81 -1 2 2 2134.70 35.12 -1 2 1 3794.44 52.54 -1 2 1 3741.29 68.46 1 -2 0 9074.33 130.75 -1 2 0 9001.52 129.82 1 -2 -1 3756.32 68.25 -1 2 -1 3745.22 67.73 -1 -2 2 2186.94 37.83 1 -2 -2 2165.84 49.02 -1 2 -2 2138.94 48.09 1 2 2 2163.59 32.51 1 2 3 4629.83 63.81 1 2 4 642.67 17.38 1 2 5 163.26 9.03 1 2 6 187.19 10.63 1 2 7 388.22 17.01 1 2 8 414.42 19.09 1 2 9 89.28 10.12 -1 3 10 102.96 11.76 -1 3 9 38.87 7.42 -1 3 8 7.95 4.33 -1 3 7 86.85 8.93 -1 3 6 235.54 13.46 -1 3 5 512.37 18.82 -1 3 4 2835.41 50.44 -1 3 3 3353.30 53.91 -1 3 2 2170.17 38.00 -1 3 1 598.66 15.89 1 -3 1 562.43 24.82 1 -3 0 3032.77 64.96 -1 3 0 2806.27 63.73 1 -3 -1 614.28 26.54 -1 3 -1 593.40 25.23 -1 3 -2 2184.62 53.88 -1 -3 2 2260.57 46.84 1 -3 -2 2239.16 56.78 1 3 2 2197.99 35.76 -1 -3 3 3337.18 59.14 1 3 3 3394.68 51.04 1 -3 -3 3275.43 75.05 -1 3 -3 3257.03 71.10 -1 3 -4 2925.85 66.41 1 3 4 2832.27 47.36 1 3 5 496.11 17.09 1 3 6 251.80 12.88 1 3 7 97.62 8.67 1 3 8 5.63 3.92 -1 4 10 31.15 7.57 -1 4 9 23.86 6.21 -1 4 8 252.94 16.42 -1 4 7 12.86 4.21 -1 4 6 238.26 14.09 -1 4 5 132.57 9.92 -1 4 4 178.01 10.72 -1 4 3 520.14 17.67 1 -4 2 249.65 18.15 -1 4 2 222.77 10.76 1 -4 1 1791.42 52.87 -1 4 0 3250.49 75.95 1 -4 0 3230.95 75.15 -1 4 -1 1725.42 51.96 1 -4 -1 1726.30 53.52 -1 -4 1 1814.47 49.50 1 -4 -2 238.96 19.43 -1 4 -2 224.26 17.62 1 4 2 215.47 9.70 -1 -4 2 225.96 15.57 -1 -4 3 571.18 24.20 1 4 3 492.39 15.98 -1 4 -3 573.04 28.19 -1 4 -4 174.88 15.99 1 4 4 155.72 9.24 1 4 5 115.32 8.49 1 4 6 211.72 12.48 1 4 7 25.23 5.56 -1 5 10 155.76 14.98 -1 5 9 27.77 6.87 -1 5 8 34.48 6.76 -1 5 7 127.72 11.55 -1 5 6 110.90 10.00 -1 5 5 255.78 14.45 -1 5 4 505.18 19.39 -1 5 3 704.40 22.52 -1 5 2 1440.84 33.00 -1 -5 1 740.06 34.24 1 5 2 1494.36 32.22 -1 -5 2 1487.80 48.01 1 5 3 693.25 20.76 -1 -5 3 663.44 30.14 1 5 4 487.90 17.79 1 5 5 269.48 13.79 1 5 6 110.52 9.43 1 5 7 113.03 10.22 -1 6 9 -5.01 5.90 -1 6 8 5.39 4.86 -1 6 7 256.39 16.98 -1 6 6 217.97 14.94 -1 6 5 108.53 10.20 -1 6 4 547.83 21.58 -1 6 3 632.90 22.74 -1 6 2 17.66 4.42 1 6 2 18.10 4.06 1 6 3 642.55 21.52 1 6 4 573.00 20.73 1 6 5 81.80 8.20 1 6 6 177.88 12.66 -1 7 8 26.96 6.88 -1 7 7 33.89 6.84 -1 7 6 168.96 13.93 -1 7 5 183.08 13.79 -1 7 4 110.64 10.48 -1 7 3 260.42 15.51 -1 7 2 736.48 26.03 1 7 2 742.33 24.94 1 7 3 258.14 14.45 1 7 4 112.05 10.02 1 7 5 217.16 13.97 -1 8 7 45.89 8.27 -1 8 6 61.25 9.02 -1 8 5 184.46 14.42 -1 8 4 442.92 22.27 -1 8 3 269.03 16.74 -1 8 2 255.85 16.03 1 8 2 277.17 16.18 1 8 3 272.06 16.07 1 8 4 423.64 20.69 -1 9 6 94.47 11.95 -1 9 5 221.68 16.84 -1 9 4 33.84 7.23 -1 9 3 141.74 13.01 -1 9 2 91.65 10.39 -1 9 1 11.16 4.75 1 9 2 101.22 10.84 1 9 3 126.43 12.10 1 9 4 18.35 5.32 -1 10 4 19.87 6.94 -1 10 3 14.99 4.84 -1 10 2 117.24 12.40 -1 10 1 60.55 9.60 1 10 1 44.22 7.91 1 10 2 87.01 10.35 1 10 3 15.65 5.99 1 11 1 175.66 15.86 1 11 2 32.01 7.93 -2 0 0 556.53 12.78 -2 0 -1 710.45 14.70 -2 0 1 693.47 14.80 -2 0 2 1316.27 22.84 -2 0 -2 1326.36 22.45 -2 0 2 1291.51 26.78 -2 0 2 1299.43 23.70 -2 0 -3 407.37 10.42 -2 0 3 432.75 11.05 -2 0 3 399.54 12.89 -2 0 4 131.67 8.12 -2 0 -4 113.46 5.09 -2 0 4 120.95 5.54 2 0 -4 122.37 6.85 2 0 4 114.58 6.29 2 0 5 582.58 16.98 -2 0 5 545.85 18.85 2 0 6 1352.39 31.48 -2 0 6 1440.49 35.15 2 0 7 16.53 4.38 -2 0 7 16.35 4.85 -2 0 8 1141.62 35.71 -2 0 9 17.57 5.58 -2 0 10 290.61 19.66 -2 1 10 19.62 6.03 -2 1 9 61.41 8.95 -2 1 8 25.16 6.00 -2 1 7 529.01 21.80 -2 1 6 135.74 10.15 -2 1 5 461.55 17.24 -2 1 4 1319.57 23.39 -2 1 4 1271.98 28.72 -2 1 3 2108.62 33.11 -2 1 3 2098.35 37.18 -2 1 2 2592.72 50.62 -2 1 2 2647.69 40.66 -2 1 2 2630.65 39.58 -2 1 1 854.43 25.85 -2 1 1 867.84 16.75 -2 1 1 854.56 17.53 -2 1 0 2370.33 36.09 -2 1 -1 845.39 17.27 2 -1 -2 2631.57 50.85 -2 1 -2 2676.20 39.09 -2 -1 2 2612.22 40.04 2 1 3 2106.91 31.51 -2 1 -3 2119.98 32.45 -2 -1 3 2060.87 36.44 2 -1 -3 2005.85 44.04 2 1 4 1291.58 24.49 -2 1 -4 1287.03 22.48 -2 -1 4 1290.64 28.72 -2 -1 5 479.04 17.70 2 1 5 473.43 14.92 -2 -1 6 163.98 11.15 2 1 6 169.86 9.77 -2 -1 7 528.65 22.06 -2 -1 8 25.49 6.08 -2 -1 9 72.92 9.71 -2 -1 10 32.18 7.65 -2 2 10 37.89 8.14 -2 2 9 91.91 10.77 -2 2 8 454.87 21.86 -2 2 7 536.86 22.23 -2 2 6 769.64 25.20 -2 2 5 691.66 22.33 -2 2 4 116.81 8.22 -2 2 3 1628.91 32.37 -2 2 2 167.37 8.01 -2 2 2 150.36 12.23 -2 2 1 399.69 11.74 -2 2 1 387.98 19.30 -2 2 0 3693.98 72.32 2 -2 -1 378.68 19.20 -2 2 -1 408.81 20.67 2 -2 -2 183.08 13.42 2 -2 -3 1663.12 44.25 2 2 3 1627.62 27.11 2 -2 -4 95.30 10.20 2 2 4 94.00 5.76 -2 -2 5 741.26 23.18 2 2 5 726.96 19.25 -2 -2 6 701.26 24.38 -2 -2 7 533.96 22.51 -2 3 10 398.72 23.39 -2 3 9 198.27 15.74 -2 3 8 229.76 15.71 -2 3 7 728.89 26.99 -2 3 6 366.76 17.70 -2 3 5 163.78 10.96 -2 3 4 429.52 16.69 -2 3 3 126.95 8.26 -2 3 2 1666.34 33.05 -2 3 2 1753.90 50.66 -2 3 1 951.23 21.75 -2 3 1 923.17 35.37 2 -3 0 1078.92 38.34 -2 3 0 1103.74 38.44 2 -3 -1 915.79 35.07 -2 3 -1 914.63 35.24 2 3 2 1700.42 28.33 -2 3 -2 1748.62 51.06 2 -3 -2 1621.01 49.17 2 3 3 122.12 6.38 -2 -3 3 129.62 8.46 -2 3 -3 138.03 14.13 2 -3 -3 136.65 13.63 2 -3 -4 400.85 24.27 2 3 4 390.55 13.00 2 3 5 153.59 8.75 2 -3 -5 128.66 14.12 -2 4 10 170.17 15.77 -2 4 9 116.32 12.46 -2 4 8 29.49 6.90 -2 4 7 284.35 17.00 -2 4 6 684.91 25.36 -2 4 5 191.93 12.38 -2 4 4 821.36 24.98 -2 4 3 15.73 3.52 -2 4 2 790.25 22.25 -2 4 1 1365.04 30.18 -2 4 1 1476.14 50.16 2 -4 1 1387.89 48.14 2 -4 0 380.02 24.52 -2 4 0 320.32 22.66 -2 4 -1 1348.96 47.63 2 -4 -1 1420.39 49.28 -2 -4 2 808.00 30.53 -2 4 -2 839.77 37.24 2 4 2 793.89 19.09 2 4 3 12.24 2.70 2 4 4 801.08 21.11 -2 5 9 147.09 14.13 -2 5 8 55.01 8.57 -2 5 7 492.14 23.45 -2 5 6 152.43 12.19 -2 5 5 487.45 20.97 -2 5 4 551.10 21.21 -2 5 3 113.43 9.19 -2 5 2 142.17 9.85 -2 5 1 1230.25 30.36 -2 -5 2 135.18 13.90 2 5 2 131.43 8.10 2 5 3 111.89 7.74 -2 6 9 82.19 11.26 -2 6 8 50.74 8.89 -2 6 7 118.39 11.92 -2 6 6 177.39 13.93 -2 6 5 436.69 20.74 -2 6 4 247.53 14.81 -2 6 3 171.36 12.08 -2 6 2 11.53 3.80 -2 6 1 354.42 16.52 2 6 2 18.64 3.98 2 6 3 155.03 10.03 -2 7 8 26.13 6.85 -2 7 7 113.61 12.26 -2 7 6 22.05 5.65 -2 7 5 41.66 7.20 -2 7 4 16.60 4.88 -2 7 3 53.88 7.57 -2 7 2 741.84 26.57 -2 7 1 168.15 12.27 2 7 2 702.31 23.60 -2 8 7 56.13 9.46 -2 8 6 138.97 13.90 -2 8 5 210.85 15.88 -2 8 4 60.74 8.81 -2 8 3 29.99 6.55 -2 8 2 81.45 9.52 -2 8 1 123.96 11.57 2 8 2 91.00 9.22 -2 9 6 53.10 9.30 -2 9 5 4.35 4.28 -2 9 4 0.47 4.55 -2 9 3 71.52 9.66 -2 9 2 25.14 6.23 -2 9 1 120.70 12.10 -2 10 4 60.48 10.05 -2 10 3 10.67 6.18 -2 10 2 13.33 5.33 -2 10 1 20.59 6.41 -3 0 0 -0.92 1.84 -3 0 -1 3.69 1.96 -3 0 1 4.55 2.11 -3 0 1 5.02 1.59 -3 0 2 2792.74 44.55 -3 0 -2 2825.24 44.23 -3 0 2 2819.93 43.29 -3 0 -3 2861.94 45.18 -3 0 3 2945.45 45.89 -3 0 3 2939.73 47.57 -3 0 3 2986.38 51.87 -3 0 4 3045.73 52.47 -3 0 4 3112.49 47.64 -3 0 -4 3048.54 46.63 -3 0 5 223.44 12.18 -3 0 6 387.91 17.63 -3 0 7 273.45 16.00 -3 0 8 9.45 4.56 -3 0 9 32.16 7.00 -3 0 10 16.44 5.49 -3 1 10 61.83 9.70 -3 1 9 17.57 6.27 -3 1 8 10.04 4.78 -3 1 7 369.37 18.63 -3 1 6 128.78 10.30 -3 1 5 270.20 13.62 -3 1 4 1182.76 24.56 -3 1 4 1144.46 27.96 -3 1 3 617.16 16.82 -3 1 3 673.86 24.82 -3 1 3 650.83 18.42 -3 1 2 2118.26 49.20 -3 1 2 2125.41 36.51 -3 1 2 2123.23 36.10 -3 1 1 7850.40 99.27 -3 -1 -1 7658.06 102.89 -3 1 1 7874.97 102.59 -3 -1 0 384.77 12.63 -3 1 0 383.83 9.94 -3 1 0 388.47 12.53 -3 -1 1 7851.15 97.55 -3 -1 1 7981.86 103.68 -3 1 -1 7801.09 102.93 -3 -1 2 2118.15 35.06 -3 1 -2 2072.95 35.80 -3 -1 3 642.88 16.82 -3 1 -3 655.36 16.89 -3 -1 3 647.99 18.00 -3 1 -4 1182.13 23.92 -3 -1 4 1173.21 28.26 -3 -1 5 264.06 13.45 -3 -1 6 149.01 11.03 -3 -1 7 351.51 18.20 -3 -1 8 7.61 4.27 -3 -1 9 19.01 5.51 -3 -1 10 41.10 8.33 -3 2 10 202.34 16.98 -3 2 9 178.99 14.98 -3 2 8 88.94 9.83 -3 2 7 199.54 13.83 -3 2 6 167.62 11.76 -3 2 5 484.42 19.14 -3 2 4 158.84 8.51 -3 2 4 149.03 9.68 -3 2 3 2183.25 55.14 -3 2 3 2109.84 38.14 -3 2 3 2139.63 40.08 -3 2 2 28.41 5.89 -3 2 2 22.55 3.40 -3 2 1 11.35 4.32 -3 2 1 10.06 2.36 -3 2 0 4612.37 90.56 -3 2 0 4564.88 63.43 -3 2 -3 2063.49 37.00 3 -2 -3 2141.99 54.15 3 -2 -4 144.62 13.17 -3 -2 4 147.37 9.33 -3 2 -4 159.73 8.20 -3 -2 5 479.48 18.73 -3 -2 6 165.12 11.81 -3 -2 7 196.20 13.89 -3 -2 8 88.65 10.22 -3 3 10 27.44 7.74 -3 3 9 48.60 8.61 -3 3 8 24.37 5.95 -3 3 7 19.08 5.63 -3 3 6 168.56 12.45 -3 3 5 482.72 19.85 -3 3 4 1526.16 35.54 -3 3 3 1423.02 48.14 -3 3 3 1301.99 30.67 -3 3 2 684.58 19.71 -3 3 2 770.01 34.31 -3 3 1 283.97 11.56 -3 3 1 287.24 20.30 -3 3 0 1024.25 23.27 -3 3 0 1044.95 40.60 -3 3 -1 270.74 20.42 3 -3 -2 689.47 32.16 3 -3 -3 1278.24 45.60 3 -3 -4 1570.49 51.61 -3 4 9 10.18 4.68 -3 4 8 118.38 12.43 -3 4 7 231.73 15.97 -3 4 6 281.38 16.58 -3 4 5 392.97 18.35 -3 4 4 224.68 13.06 -3 4 3 0.38 2.60 -3 4 2 3.28 2.61 -3 4 1 276.45 12.59 -3 5 9 29.18 6.87 -3 5 8 6.35 4.38 -3 5 7 16.87 5.27 -3 5 6 269.50 16.70 -3 5 5 326.10 17.66 -3 5 4 286.44 15.69 -3 5 3 263.27 14.27 -3 5 2 361.39 16.27 -3 5 1 79.76 7.53 -3 6 8 85.12 11.23 -3 6 7 11.76 5.43 -3 6 6 265.60 17.52 -3 6 5 77.37 9.36 -3 6 4 470.78 21.44 -3 6 3 1421.84 38.30 -3 6 2 542.09 21.55 -3 6 1 157.39 11.40 -3 7 7 18.63 5.73 -3 7 6 44.62 8.13 -3 7 5 300.91 18.58 -3 7 4 293.55 17.76 -3 7 3 50.23 8.03 -3 7 2 25.86 5.74 -3 7 1 80.25 8.83 -3 8 6 16.45 6.02 -3 8 5 165.25 14.60 -3 8 4 -0.45 4.19 -3 8 3 10.42 5.15 -3 8 2 459.94 22.73 -3 8 1 538.67 24.41 -3 9 5 8.65 4.97 -3 9 4 17.93 5.95 -3 9 3 0.67 3.57 -3 9 2 242.65 17.43 -3 9 1 91.38 11.08 -3 9 0 137.73 13.19 -3 10 3 54.74 9.93 -3 10 2 66.13 9.92 -3 10 1 33.75 7.81 -3 10 0 13.79 5.48 -4 0 0 549.51 17.19 -4 0 1 974.84 23.59 -4 0 1 935.99 18.71 -4 0 -2 1588.99 32.00 -4 0 2 1518.70 32.19 -4 0 2 1540.16 28.99 -4 0 -3 4391.46 66.45 -4 0 3 4424.19 67.19 -4 0 3 4359.14 66.57 -4 0 4 177.89 10.36 -4 0 -4 198.22 9.75 -4 0 4 181.82 9.75 -4 0 5 92.79 8.35 -4 0 6 604.14 22.94 -4 0 7 261.57 16.07 -4 0 8 12.43 5.30 -4 0 9 169.01 14.76 -4 0 10 2.12 4.79 -4 1 10 35.18 8.44 -4 1 9 74.22 10.19 -4 1 8 50.59 8.00 -4 1 7 111.36 10.52 -4 1 6 558.97 22.54 -4 1 5 442.76 18.21 -4 1 4 2495.78 44.66 -4 1 4 2491.94 47.16 -4 1 3 1558.21 32.52 -4 1 3 1598.06 44.66 -4 1 3 1538.99 32.50 -4 1 2 17.18 3.33 -4 -1 -2 17.04 3.58 -4 1 2 15.38 3.07 -4 -1 -1 2047.50 38.89 -4 1 1 2010.31 39.11 -4 1 1 2078.51 34.62 -4 1 0 1699.19 28.33 -4 -1 0 1787.24 35.05 -4 1 0 1779.48 35.14 -4 -1 1 2024.33 39.50 -4 1 -1 2091.26 31.16 -4 1 -1 2115.31 39.48 -4 -1 1 2112.53 32.64 -4 -1 2 22.68 3.27 -4 1 -2 20.18 3.72 -4 -1 2 17.31 3.71 -4 1 -3 1515.09 31.30 -4 -1 3 1479.04 31.11 -4 1 -4 2461.50 43.38 -4 -1 4 2392.13 46.28 -4 -1 5 449.97 18.27 -4 -1 6 602.44 23.00 -4 -1 7 100.78 10.18 -4 -1 8 44.47 7.48 -4 -1 9 73.50 10.42 -4 -1 10 14.71 6.15 -4 2 9 43.06 8.24 -4 2 8 59.11 8.90 -4 2 7 10.52 4.60 -4 2 6 235.81 14.71 -4 2 5 493.88 19.96 -4 2 4 201.34 11.77 -4 2 4 187.11 10.35 -4 2 3 34.15 7.59 -4 2 3 31.53 4.62 -4 2 3 38.41 4.89 -4 2 2 1138.51 41.64 -4 2 2 1064.60 26.51 -4 2 2 1069.59 25.23 -4 2 1 1255.13 26.00 -4 2 1 1294.14 45.19 -4 2 1 1233.16 28.88 -4 2 0 5.14 2.69 -4 2 0 6.68 1.86 -4 2 -1 1225.42 28.73 -4 2 -1 1264.63 24.55 -4 2 -2 1053.17 26.08 -4 -2 3 38.72 4.63 -4 2 -3 38.32 4.79 -4 2 -4 192.35 10.20 -4 -2 4 216.14 11.66 -4 -2 5 512.45 19.87 -4 -2 6 235.58 14.39 -4 -2 7 7.05 4.13 -4 -2 8 48.98 8.20 -4 3 9 8.24 4.67 -4 3 8 38.94 7.39 -4 3 7 50.38 7.66 -4 3 6 199.48 13.97 -4 3 5 253.38 14.71 -4 3 4 322.81 14.56 -4 3 4 356.68 16.27 -4 3 3 74.53 6.97 -4 3 3 78.48 7.18 -4 3 2 473.49 16.73 -4 3 1 210.72 10.41 -4 3 0 302.82 11.98 -4 3 -3 58.99 6.13 -4 3 -4 354.24 14.82 -4 4 9 15.33 6.14 -4 4 8 49.41 8.71 -4 4 7 12.21 5.01 -4 4 6 59.15 8.36 -4 4 5 472.56 21.06 -4 4 4 757.88 25.84 -4 4 3 1147.18 30.92 -4 4 2 278.81 13.70 -4 4 1 23.12 4.10 -4 4 0 305.21 13.36 -4 5 8 13.17 5.84 -4 5 7 262.85 18.20 -4 5 6 122.82 11.84 -4 5 5 6.72 4.50 -4 5 4 871.47 29.18 -4 5 3 554.20 21.64 -4 5 2 800.89 25.78 -4 5 1 138.80 9.99 -4 5 0 15.62 3.74 -4 6 8 18.24 5.77 -4 6 7 11.02 5.21 -4 6 6 131.00 12.76 -4 6 5 307.70 18.58 -4 6 4 102.39 10.43 -4 6 3 609.42 24.32 -4 6 2 458.05 20.63 -4 6 1 615.14 23.17 -4 6 0 362.54 17.53 -4 7 7 7.11 4.64 -4 7 6 150.18 14.29 -4 7 5 80.15 10.28 -4 7 4 75.98 9.76 -4 7 3 66.09 8.86 -4 7 2 57.38 8.16 -4 7 1 180.16 13.33 -4 7 0 19.69 5.33 -4 8 6 58.25 9.88 -4 8 5 111.32 12.66 -4 8 4 65.66 9.23 -4 8 3 429.46 23.12 -4 8 2 19.54 5.89 -4 8 1 3.24 3.95 -4 8 0 395.53 21.21 -4 9 4 73.87 10.45 -4 9 3 238.26 18.11 -4 9 2 112.76 12.32 -4 9 1 15.62 5.77 -4 9 0 826.76 33.20 -4 10 1 36.98 8.28 -4 10 0 33.14 7.96 -4 10 -1 28.89 7.10 -5 0 0 0.97 2.90 -5 0 -1 315.77 14.14 -5 0 1 329.32 14.53 -5 0 -2 168.14 10.29 -5 0 2 188.68 11.00 -5 0 2 184.31 8.86 -5 0 3 119.63 8.10 -5 0 -3 111.22 8.35 -5 0 3 119.83 8.84 -5 0 4 25.71 4.47 -5 0 -4 15.32 3.80 -5 0 4 15.13 3.80 -5 0 5 94.46 8.75 -5 0 6 451.60 20.42 -5 0 7 23.50 5.84 -5 0 8 68.12 9.57 -5 0 9 96.89 11.60 -5 1 9 1.07 3.91 -5 1 8 78.94 10.12 -5 1 7 14.60 5.26 -5 1 6 474.78 21.16 -5 1 5 115.36 9.62 -5 1 4 295.37 14.02 -5 1 4 275.97 13.76 -5 1 3 32.61 4.99 -5 1 3 32.72 4.68 -5 -1 -2 729.76 22.49 -5 1 2 718.41 33.12 -5 1 2 725.50 22.47 -5 1 2 734.08 20.06 -5 -1 -1 193.93 11.18 -5 1 1 190.55 11.06 -5 1 1 196.23 8.79 -5 -1 0 277.50 13.51 -5 1 0 284.19 13.44 -5 -1 1 196.31 11.31 -5 1 -1 193.23 11.00 -5 -1 2 729.53 22.87 -5 1 -2 736.63 22.52 -5 1 -3 37.99 5.20 -5 -1 3 36.65 4.65 -5 1 -4 300.99 13.87 -5 -1 4 291.77 13.88 -5 -1 5 114.28 9.66 -5 -1 6 477.37 20.95 -5 -1 7 5.07 3.64 -5 -1 8 85.68 10.30 -5 -1 9 10.11 5.29 -5 2 9 17.04 5.81 -5 2 8 59.68 9.35 -5 2 7 202.23 14.92 -5 2 6 233.56 15.03 -5 2 5 166.76 12.05 -5 2 4 397.29 16.81 -5 2 4 384.13 17.07 -5 2 3 135.50 9.73 -5 2 3 132.95 9.18 -5 2 2 213.45 12.08 -5 2 2 213.75 10.84 -5 2 1 941.49 22.88 -5 2 1 937.20 26.60 -5 2 0 212.01 9.22 -5 2 0 197.95 11.60 -5 2 -1 955.47 26.64 -5 2 -2 220.94 12.09 -5 2 -3 138.58 9.68 -5 -2 3 137.42 8.68 -5 2 -4 390.00 16.18 -5 -2 4 377.27 16.16 -5 -2 5 175.45 11.89 -5 -2 6 224.58 14.61 -5 -2 7 185.75 14.35 -5 -2 8 82.12 10.38 -5 3 9 94.79 12.17 -5 3 8 12.83 5.13 -5 3 7 539.70 25.02 -5 3 6 892.92 31.12 -5 3 5 144.34 11.63 -5 3 4 464.46 18.81 -5 3 4 472.12 19.72 -5 3 3 55.71 6.46 -5 3 3 53.86 6.45 -5 3 2 54.20 6.06 -5 3 2 57.39 6.97 -5 3 1 659.29 19.86 -5 3 1 624.60 22.16 -5 3 0 126.04 8.09 -5 3 0 129.84 9.82 -5 3 -1 636.82 22.19 -5 3 -2 57.91 6.85 -5 3 -3 49.97 6.20 -5 3 -4 474.30 18.80 -5 4 8 175.57 15.75 -5 4 7 7.07 4.92 -5 4 6 59.24 8.32 -5 4 5 403.45 20.07 -5 4 4 266.62 14.84 -5 4 4 266.48 15.33 -5 4 3 762.90 25.54 -5 4 3 781.66 26.07 -5 4 2 -0.42 2.52 -5 4 2 5.75 3.49 -5 4 1 281.63 13.80 -5 4 0 169.51 10.28 -5 4 -1 283.22 13.19 -5 4 -2 1.21 2.83 -5 4 -3 706.80 24.54 -5 4 -4 221.56 13.33 -5 5 8 159.77 15.73 -5 5 7 83.98 10.98 -5 5 6 10.82 5.15 -5 5 5 9.74 4.52 -5 5 4 -6.10 4.40 -5 5 3 140.13 11.26 -5 5 2 35.79 5.96 -5 5 1 71.69 7.64 -5 5 0 992.68 28.56 -5 5 -1 63.41 7.04 -5 6 7 82.76 11.56 -5 6 6 30.14 7.23 -5 6 5 195.21 15.46 -5 6 4 46.22 7.67 -5 6 3 117.07 10.91 -5 6 2 99.06 9.99 -5 6 1 309.69 16.77 -5 6 0 507.89 21.42 -5 6 -1 311.44 16.47 -5 7 6 58.28 9.31 -5 7 5 19.13 6.15 -5 7 4 169.54 14.42 -5 7 3 158.29 13.46 -5 7 2 134.65 12.37 -5 7 1 17.12 4.98 -5 7 0 47.99 7.29 -5 7 -1 1.35 2.91 -5 8 5 168.90 15.64 -5 8 4 67.09 10.10 -5 8 3 15.32 5.43 -5 8 2 104.29 11.69 -5 8 1 32.29 6.88 -5 8 0 6.53 4.48 -5 8 -1 26.17 6.09 -5 9 3 17.87 6.93 -5 9 2 37.09 7.59 -5 9 1 41.90 8.11 -5 9 0 12.15 4.90 -5 9 -1 42.91 8.16 -6 0 0 953.46 28.49 -6 0 -1 1313.99 34.07 -6 0 1 1335.71 34.37 -6 0 -2 115.16 9.52 -6 0 2 120.25 9.70 -6 0 -3 1480.35 36.48 -6 0 3 1479.32 36.97 -6 0 4 4.49 2.68 -6 0 -4 4.96 3.87 -6 0 4 7.53 3.62 -6 0 5 89.38 8.77 -6 0 6 40.98 6.53 -6 0 7 25.22 6.16 -6 0 8 9.52 4.49 -6 0 9 38.20 8.61 -6 1 9 11.50 5.36 -6 1 8 61.49 9.50 -6 1 7 4.56 3.42 -6 1 6 96.13 9.99 -6 1 5 245.60 14.55 -6 1 4 565.12 21.69 -6 1 4 530.81 20.21 -6 1 3 419.80 18.40 -6 -1 -2 1201.13 32.98 -6 1 2 1188.51 32.61 -6 -1 -1 503.40 20.09 -6 1 1 481.23 19.68 -6 -1 0 126.51 10.21 -6 1 0 95.94 8.71 -6 -1 1 546.26 21.22 -6 1 -1 504.95 20.08 -6 -1 2 1211.46 33.11 -6 1 -2 1141.23 31.77 -6 1 -3 415.94 18.13 -6 1 -4 551.96 20.98 -6 -1 5 223.63 13.63 -6 -1 6 85.17 9.39 -6 -1 7 12.82 4.81 -6 -1 8 71.68 10.02 -6 -1 9 17.21 6.87 -6 2 8 74.42 10.62 -6 2 7 1.42 3.27 -6 2 6 191.08 14.06 -6 2 5 11.35 4.83 -6 2 4 348.86 17.23 -6 2 4 396.60 17.95 -6 2 3 585.73 22.39 -6 2 3 571.46 20.53 -6 2 2 356.18 17.26 -6 2 1 407.66 18.63 -6 2 0 225.46 13.66 -6 2 -1 434.21 19.07 -6 2 -2 328.03 16.37 -6 2 -3 570.48 21.79 -6 2 -4 380.09 17.58 -6 -2 6 207.14 14.30 -6 -2 7 11.12 4.37 -6 3 8 41.88 8.18 -6 3 7 25.99 6.37 -6 3 6 106.17 11.12 -6 3 5 174.15 13.27 -6 3 4 467.64 20.73 -6 3 4 454.23 20.26 -6 3 3 46.71 6.74 -6 3 3 34.02 5.34 -6 3 2 217.10 14.00 -6 3 2 214.31 12.22 -6 3 1 34.27 6.15 -6 3 0 63.33 7.70 -6 3 -1 37.79 6.26 -6 3 -2 236.82 14.37 -6 3 -3 44.35 6.48 -6 3 -4 439.19 19.74 -6 4 8 4.68 4.68 -6 4 7 35.29 7.63 -6 4 6 3.19 3.15 -6 4 5 88.21 9.97 -6 4 4 315.89 17.45 -6 4 4 313.18 17.35 -6 4 3 296.04 16.74 -6 4 3 295.82 16.08 -6 4 2 149.07 10.89 -6 4 2 153.72 12.03 -6 4 1 118.42 10.69 -6 4 0 29.76 5.96 -6 4 -1 127.28 10.92 -6 4 -2 153.92 12.05 -6 4 -3 291.13 16.36 -6 4 -4 323.56 17.36 -6 5 7 37.04 8.11 -6 5 6 52.40 8.68 -6 5 5 84.04 10.17 -6 5 4 428.24 21.43 -6 5 4 385.44 20.27 -6 5 3 0.06 3.26 -6 5 3 6.81 4.95 -6 5 2 750.22 26.47 -6 5 2 733.45 28.18 -6 5 1 494.97 20.57 -6 5 1 463.57 22.05 -6 5 0 30.60 6.34 -6 5 -1 510.55 22.93 -6 5 -2 691.11 27.03 -6 5 -3 2.15 3.09 -6 5 -4 354.25 19.08 -6 6 6 13.86 5.96 -6 6 5 141.61 13.40 -6 6 4 379.48 21.14 -6 6 4 403.75 21.65 -6 6 3 189.01 14.47 -6 6 3 195.01 15.11 -6 6 2 45.33 6.97 -6 6 1 250.94 15.62 -6 6 0 42.37 6.55 -6 6 -3 192.08 14.57 -6 6 -4 416.58 21.73 -6 7 5 82.60 11.56 -6 7 4 94.25 11.48 -6 7 3 140.06 13.08 -6 7 2 69.71 9.40 -6 7 1 57.38 8.55 -6 7 0 16.07 4.90 -6 8 4 83.16 11.66 -6 8 3 363.37 22.14 -6 8 2 12.32 5.47 -6 8 1 15.94 5.43 -6 8 0 118.29 12.19 -6 8 -1 10.82 4.48 -6 9 1 37.33 7.80 -6 9 0 71.72 10.38 -6 9 -1 28.33 7.51 -7 0 0 -2.48 4.62 -7 0 -1 1085.28 33.07 -7 0 1 1103.60 33.37 -7 0 2 2.76 4.02 -7 0 -2 1.29 3.58 -7 0 -3 22.51 5.67 -7 0 3 18.30 4.94 -7 0 -4 4.61 4.33 -7 0 4 7.71 4.83 -7 0 8 3.12 4.39 -7 1 8 -1.55 4.67 -7 1 7 7.60 4.15 -7 1 4 79.88 9.01 -7 1 3 183.09 13.25 -7 1 2 898.74 30.05 -7 -1 -1 272.53 16.41 -7 1 1 253.84 15.51 -7 -1 0 1524.22 40.60 -7 1 0 1503.17 40.17 -7 -1 1 287.57 16.73 -7 1 -1 242.65 15.23 -7 1 -2 896.31 29.88 -7 1 -3 170.26 12.53 -7 1 -4 76.37 8.85 -7 2 8 72.16 10.93 -7 2 7 79.42 10.51 -7 2 6 87.05 10.03 -7 2 4 116.34 10.90 -7 2 3 15.42 4.79 -7 2 2 192.22 13.73 -7 2 1 174.24 13.05 -7 2 0 1687.35 43.33 -7 2 -1 174.91 13.00 -7 2 -2 203.63 13.94 -7 2 -3 35.81 6.48 -7 2 -4 111.29 10.58 -7 3 7 11.98 5.26 -7 3 6 1.83 3.67 -7 3 5 21.78 5.37 -7 3 4 89.22 9.97 -7 3 3 283.13 17.06 -7 3 2 419.46 20.99 -7 3 1 999.52 33.24 -7 3 0 128.40 11.84 -7 3 -1 997.26 33.05 -7 3 -2 372.42 19.63 -7 3 -3 294.00 17.35 -7 3 -4 91.29 9.47 -7 4 7 13.34 5.25 -7 4 6 89.15 10.70 -7 4 5 28.02 6.49 -7 4 4 115.67 11.75 -7 4 3 56.28 8.67 -7 4 2 31.20 6.24 -7 4 1 296.90 17.90 -7 4 0 174.44 13.82 -7 4 -1 294.90 17.64 -7 4 -2 30.75 6.18 -7 4 -3 54.38 8.01 -7 4 -4 98.22 10.50 -7 5 6 20.04 6.12 -7 5 5 26.20 6.80 -7 5 4 88.55 10.42 -7 5 4 83.29 9.91 -7 5 3 62.61 8.79 -7 5 2 130.35 12.47 -7 5 1 71.08 9.55 -7 5 0 16.35 5.47 -7 5 -1 65.35 8.82 -7 5 -2 143.21 12.83 -7 5 -3 70.59 9.32 -7 5 -4 99.90 10.98 -7 6 5 32.85 7.48 -7 6 4 35.43 7.13 -7 6 4 24.57 6.97 -7 6 3 134.71 13.58 -7 6 2 -0.76 4.92 -7 6 1 278.73 18.88 -7 6 0 784.27 32.12 -7 6 -1 287.84 19.23 -7 6 -2 4.96 3.99 -7 6 -3 129.72 13.09 -7 6 -4 37.15 7.56 -7 7 4 25.63 6.65 -7 7 4 61.86 10.25 -7 7 3 91.38 11.14 -7 7 3 80.93 11.01 -7 7 2 21.58 7.10 -7 7 1 588.94 28.76 -7 7 0 44.16 8.38 -7 7 -1 554.27 27.87 -7 7 -2 25.48 7.26 -7 7 -3 94.66 11.89 -7 7 -4 43.37 8.72 -7 8 3 74.81 10.88 -7 8 2 256.52 18.73 -8 0 0 73.66 9.56 -8 0 -1 145.56 12.62 -8 0 1 143.77 12.78 -8 0 -2 80.96 9.72 -8 0 2 75.98 9.90 -8 0 -3 553.73 24.87 -8 0 3 584.48 25.79 -8 0 -4 126.25 11.94 -8 0 4 126.02 12.52 -8 1 4 42.49 7.63 -8 1 3 62.43 8.63 -8 1 2 28.59 6.39 -8 1 1 30.94 6.61 -8 1 0 297.83 18.21 -8 1 -1 31.67 6.54 -8 1 -2 24.31 5.56 -8 1 -3 84.95 9.84 -8 1 -4 40.46 7.60 -8 2 4 2.90 3.64 -8 2 3 64.98 9.30 -8 2 2 33.29 7.47 -8 2 1 28.68 6.84 -8 2 0 104.81 10.97 -8 2 -1 22.31 5.63 -8 2 -2 32.59 6.36 -8 2 -3 55.21 8.26 -8 2 -4 9.46 4.36 -8 3 4 22.72 6.20 -8 3 3 274.02 18.22 -8 3 2 114.77 11.91 -8 3 1 64.89 9.47 -8 3 0 14.20 5.36 -8 3 -1 35.10 7.13 -8 3 -2 136.83 12.86 -8 3 -3 269.72 17.62 -8 3 -4 16.48 5.42 -8 4 4 2.51 5.16 -8 4 3 31.64 7.39 -8 4 2 44.58 8.04 -8 4 1 153.92 14.14 -8 4 0 41.12 8.07 -8 4 -1 148.12 13.65 -8 4 -2 43.78 8.40 -8 4 -3 41.74 7.68 -8 4 -4 12.37 5.31 -8 5 4 183.74 16.29 -8 5 3 108.31 12.30 -8 5 2 219.05 17.23 -8 5 1 125.74 13.16 -8 5 0 168.41 15.04 -8 5 -1 97.51 11.63 -8 5 -2 220.31 17.05 -8 5 -3 76.80 10.03 -8 5 -4 208.80 16.90 -8 6 4 94.91 12.10 -8 6 3 34.84 8.05 -8 6 2 54.10 9.14 -8 6 1 22.83 6.52 -8 6 0 7.07 4.31 -8 6 -1 20.56 6.56 -8 6 -2 37.91 7.86 -8 6 -3 44.74 8.73 -8 6 -4 110.33 12.70 -9 0 0 4.33 4.92 -9 0 -1 131.42 13.19 -9 0 1 159.35 14.69 -9 0 -2 153.83 14.15 -9 0 2 141.45 13.87 -9 0 -3 88.50 11.11 -9 0 3 82.25 11.06 -9 1 4 102.21 12.05 -9 1 3 12.01 5.44 -9 1 2 34.69 7.50 -9 1 1 13.17 5.63 -9 1 0 6.86 4.65 -9 1 -1 18.36 6.06 -9 1 -2 28.92 6.66 -9 1 -3 9.48 5.50 -9 1 -4 91.41 11.44 -9 2 4 5.44 5.45 -9 2 3 32.72 7.49 -9 2 2 55.65 9.48 -9 2 1 19.10 8.34 -9 2 0 18.86 6.74 -9 2 -1 3.51 4.40 -9 2 -2 57.51 8.76 -9 2 -3 42.36 7.85 -9 2 -4 10.72 4.88 -9 3 4 7.84 5.06 -9 3 3 -2.09 4.15 -9 3 2 28.24 7.36 -9 3 1 72.70 10.42 -9 3 0 244.30 18.17 -9 3 -1 96.31 11.64 -9 3 -2 13.73 5.34 -9 3 -3 9.90 5.54 -9 3 -4 6.31 4.25 -9 4 4 15.84 6.59 -9 4 3 164.64 15.80 -9 4 2 38.61 8.24 -9 4 1 13.48 6.85 -9 4 0 30.80 7.78 -9 4 -1 5.07 4.51 -9 4 -2 27.50 7.28 -9 4 -3 127.33 13.58 -9 4 -4 16.75 6.27 -9 5 0 20.50 7.76 -9 5 -1 0.81 3.95 -10 0 0 335.51 22.63 -10 0 -1 485.24 27.35 -10 0 1 462.61 26.96 -10 1 1 85.94 11.99 -10 1 0 282.22 20.53 -10 1 -1 72.95 11.09 -10 1 -2 6.40 5.15 -10 1 -3 18.51 6.50 0 0 0 0.00 0.00 TITL xyl in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 0.71073 8.299298 8.969715 8.969268 90.0000 90.0000 90.0000 ZERR 3.00 0.000318 0.000408 0.000391 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 69993 _olex2_date_sample_data_collection 2018-09-23 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.100 _oxdiff_exptl_absorpt_empirical_full_min 0.957 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 O4 O 0.4795(2) 0.6418(2) 0.61780(18) 0.0280(4) Uani 1 1 d . . . . . H4 H 0.514387 0.596011 0.690047 0.042 Uiso 1 1 calc GR . . . . O2 O 0.8644(2) 0.5668(2) 0.3147(2) 0.0296(5) Uani 1 1 d . . . . . H2 H 0.897570 0.651349 0.331163 0.044 Uiso 1 1 calc GR . . . . O3 O 0.5694(2) 0.7090(2) 0.32032(19) 0.0283(4) Uani 1 1 d . . . . . H3 H 0.577965 0.708510 0.229246 0.042 Uiso 1 1 calc GR . . . . O1 O 0.9278(2) 0.3289(2) 0.5217(2) 0.0301(5) Uani 1 1 d . . . . . H1 H 0.988150 0.400148 0.509194 0.045 Uiso 1 1 calc GR . . . . O5 O 0.1631(2) 0.5337(2) 0.5436(2) 0.0327(5) Uani 1 1 d . . . . . H5 H 0.137266 0.611194 0.585771 0.049 Uiso 1 1 calc GR . . . . C3 C 0.5776(3) 0.5587(3) 0.3754(3) 0.0230(5) Uani 1 1 d . . . . . H3A H 0.551375 0.490747 0.293346 0.028 Uiso 1 1 calc R . . . . C2 C 0.7508(3) 0.5253(3) 0.4276(3) 0.0218(5) Uani 1 1 d . . . . . H2A H 0.773369 0.581104 0.519241 0.026 Uiso 1 1 calc R . . . . C1 C 0.7742(3) 0.3604(3) 0.4558(3) 0.0267(6) Uani 1 1 d . . . . . H1A H 0.689612 0.324989 0.521509 0.032 Uiso 1 1 calc R . . . . H1B H 0.765049 0.306939 0.362197 0.032 Uiso 1 1 calc R . . . . C4 C 0.4518(3) 0.5394(3) 0.4966(3) 0.0232(6) Uani 1 1 d . . . . . H4A H 0.458525 0.437329 0.535114 0.028 Uiso 1 1 calc R . . . . C5 C 0.2835(3) 0.5647(4) 0.4349(3) 0.0292(6) Uani 1 1 d . . . . . H5A H 0.273366 0.667466 0.402428 0.035 Uiso 1 1 calc R . . . . H5B H 0.267020 0.501030 0.348850 0.035 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O4 0.0318(9) 0.0276(11) 0.0247(8) -0.0031(8) -0.0049(8) 0.0045(8) O2 0.0265(9) 0.0273(11) 0.0351(10) -0.0009(9) 0.0082(8) -0.0019(8) O3 0.0336(9) 0.0211(11) 0.0303(9) 0.0025(8) -0.0012(9) 0.0011(8) O1 0.0221(8) 0.0240(11) 0.0442(10) 0.0020(9) -0.0024(9) 0.0014(8) O5 0.0227(9) 0.0292(12) 0.0463(11) -0.0066(9) 0.0058(9) -0.0022(9) C3 0.0236(11) 0.0170(13) 0.0284(12) -0.0037(11) -0.0011(11) 0.0004(11) C2 0.0205(11) 0.0200(14) 0.0247(11) -0.0016(11) 0.0033(10) -0.0005(11) C1 0.0200(11) 0.0218(15) 0.0383(15) -0.0025(13) -0.0011(11) -0.0003(11) C4 0.0227(12) 0.0182(14) 0.0287(13) -0.0036(11) -0.0017(11) 0.0016(10) C5 0.0234(12) 0.0324(17) 0.0316(13) -0.0054(13) -0.0011(11) 0.0004(11) 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 C3 C2 109.3(2) . . ? O3 C3 C4 108.71(19) . . ? C4 C3 C2 113.69(19) . . ? O2 C2 C3 110.40(19) . . ? O2 C2 C1 106.7(2) . . ? C1 C2 C3 111.1(2) . . ? O1 C1 C2 112.1(2) . . ? O4 C4 C3 111.0(2) . . ? O4 C4 C5 109.0(2) . . ? C3 C4 C5 110.76(19) . . ? O5 C5 C4 111.5(2) . . ? 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 O4 C4 1.441(3) . ? O2 C2 1.433(3) . ? O3 C3 1.437(3) . ? O1 C1 1.433(3) . ? O5 C5 1.424(3) . ? C3 C2 1.541(3) . ? C3 C4 1.517(3) . ? C2 C1 1.513(4) . ? C4 C5 1.520(3) . ? _cod_database_fobs_code 2108772