#------------------------------------------------------------------------------ #$Date: 2024-06-05 05:20:26 +0300 (Wed, 05 Jun 2024) $ #$Revision: 292200 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571775.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_1571775 loop_ _publ_author_name 'Sobczak, Szymon' 'Katrusiak, Andrzej' _publ_section_title ; Structural insight into piezo-solvatochromism of Reichardt's dye. ; _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004603 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C29 H21 N O, 4(C2 H6 O), O' _chemical_formula_sum 'C37 H45 N O6' _chemical_formula_weight 599.74 _chemical_name_common ; ET(1)*4C2H5OH*H2O ; _chemical_name_systematic ; 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate ; _chemical_properties_physical Moisture-sensitive _space_group_crystal_system trigonal _space_group_IT_number 161 _space_group_name_Hall 'R 3 -2"c' _space_group_name_H-M_alt 'R 3 c :H' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-02-15 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-02-20 deposited with the CCDC. 2024-02-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 18 _cell_length_a 24.062(9) _cell_length_b 24.062(9) _cell_length_c 31.259(8) _cell_measurement_reflns_used 979 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.396 _cell_measurement_theta_min 1.9500 _cell_volume 15674(9) _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_pressure 240000 _diffrn_ambient_temperature 293.00 _diffrn_detector_area_resol_mean 8.0169 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.881 _diffrn_measured_fraction_theta_max 0.568 _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 -19.00 21.00 0.80 22.50 -- -24.92 -39.00-167.00 50 2 \w -14.00 8.40 0.80 22.50 -- -24.92 -53.00 17.00 28 3 \w -3.00 17.00 0.80 22.50 -- -24.92 -81.00-151.00 25 4 \w -55.00 7.40 0.80 22.50 -- -24.92 67.00 -23.00 78 5 \w -27.00 35.40 0.80 22.50 -- -24.92 -13.00 3.00 78 6 \w -8.00 22.40 0.80 22.50 -- -24.92 -38.00-180.00 38 7 \w 4.00 24.00 0.80 22.50 -- -24.92 -97.00 35.00 25 8 \w -24.00 38.40 0.80 22.50 -- -24.92 -26.00 8.00 78 9 \w -55.00 7.40 0.80 22.50 -- -24.92 67.00 157.00 78 10 \w -89.00 -26.60 0.80 22.50 -- -24.92 135.00 -57.00 78 11 \w -6.00 14.00 0.80 22.50 -- -24.92 -77.00 30.00 25 12 \w -14.00 8.40 0.80 22.50 -- -24.92 -53.00-162.00 28 13 \w -76.00 -13.60 0.80 22.50 -- -24.92 114.00 135.00 78 14 \w -89.00 -26.60 0.80 22.50 -- -24.92 135.00 123.00 78 15 \w -19.00 21.00 0.80 22.50 -- -24.92 -39.00 12.00 50 16 \w 29.00 88.20 0.80 22.50 -- 25.78-135.00 57.00 74 17 \w -12.00 43.20 0.80 22.50 -- 25.78 -39.00-167.00 69 18 \w 18.00 75.60 0.80 22.50 -- 25.78-114.00-135.00 72 19 \w 28.00 88.00 0.80 22.50 -- 25.78-135.00-123.00 75 20 \w 67.00 99.00 0.80 22.50 -- 25.78-178.00 -90.00 40 21 \w 26.00 47.60 0.80 22.50 -- -24.92-135.00-123.00 27 22 \w 26.00 47.60 0.80 22.50 -- -24.92-135.00 57.00 27 23 \w -44.00 18.40 0.80 22.50 -- -24.92 19.00-180.00 78 24 \w -44.00 -12.00 0.80 22.50 -- -24.92 19.00 0.00 40 25 \w -8.00 13.60 0.80 22.50 -- 25.78 53.00 -17.00 27 26 \w -31.00 1.00 0.80 22.50 -- 25.78 0.00 30.00 40 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2013 _diffrn_reflns_av_unetI/netI 0.3849 _diffrn_reflns_Laue_measured_fraction_full 0.881 _diffrn_reflns_Laue_measured_fraction_max 0.568 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 9812 _diffrn_reflns_point_group_measured_fraction_full 0.838 _diffrn_reflns_point_group_measured_fraction_max 0.499 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.396 _diffrn_reflns_theta_min 4.601 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_T_max 0.972 _exptl_absorpt_correction_T_min 0.958 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.144 _exptl_crystal_description block _exptl_crystal_F_000 5796 _exptl_crystal_preparation 'crystllized in DAC,solvatochromic' _exptl_crystal_recrystallization_method 'crystallized at high pressure' _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.291 _refine_diff_density_min -0.272 _refine_diff_density_rms 0.056 _refine_ls_abs_structure_details ; Flack x determined using 189 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -5.7(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 360 _refine_ls_number_reflns 3310 _refine_ls_number_restraints 386 _refine_ls_restrained_S_all 0.932 _refine_ls_R_factor_all 0.3773 _refine_ls_R_factor_gt 0.1210 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3073 _refine_ls_wR_factor_ref 0.4585 _reflns_Friedel_coverage 0.756 _reflns_Friedel_fraction_full 0.794 _reflns_Friedel_fraction_max 0.431 _reflns_number_gt 825 _reflns_number_total 3310 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5066.cif _cod_data_source_block et1_ethanol_0_24gpa _cod_original_cell_volume 15673(12) _cod_original_sg_symbol_H-M 'R 3 c' _cod_database_code 1571775 _shelx_shelxl_version_number 2018/3 _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_max 0.992 _shelx_estimated_absorpt_t_min 0.990 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 0.24(2) GPa (240000 kPa). ; _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 C(H,H,H) groups, All O(H) groups 2. Restrained distances H1E-O2E 1.99 with sigma of 0.05 O2E-H2E 0.89 with sigma of 0.001 H2E-C3E 1.75 with sigma of 0.05 O1-H4E_$1 1.75 with sigma of 0.02 H2E-O1E 3.4 with sigma of 0.02 H4E-O4E 0.89 with sigma of 0.002 O4E-H3E 1.9 with sigma of 0.02 C8-C1 \\sim C8'-C1' \\sim C4-C3 with sigma of 0.02 O1E-C2E \\sim O2E-C3E \\sim O4E-C8E \\sim O3E-C6E with sigma of 0.02 O4E-C7E \\sim O3E-C5E \\sim O1E-C1E \\sim O2E-C4E with sigma of 0.02 C14-C1 \\sim C14-C1' with sigma of 0.02 C15'-C1' \\sim C15-C1 with sigma of 0.02 O1-C16' \\sim O1-C16 with sigma of 0.02 C2E-C1E \\sim C4E-C3E \\sim C8E-C7E \\sim C6E-C5E with sigma of 0.02 C2'-C1' \\sim C3-C2' \\sim C2-C1 \\sim C3-C2 with sigma of 0.02 N1-C1 \\sim N1-C1' with sigma of 0.02 3. Restrained planarity C5, H5, C4, C5', H5', C6', H6', C7, C6, H6, C3 with sigma of 0.1 O1, C15', H15', C16', H16', C17, C16, H16, C15, H15, C14 with sigma of 0.1 4. Rigid bond restraints C1, N1, C2', C3, C2 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C4E, C3E, O2E with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C1E, C2E, O1E with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C5E, C6E, O3E with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C9', C8', C13', C12', C11', C10' with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C15', C14, C15, C16, C16', C17 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C7, C6', C5', C4, C5, C6 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C8, C13, C12, C11, C10, C9 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints C2 \\sim C1 \\sim N1 \\sim C1' \\sim C2' \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O2E \\sim C3E \\sim C4E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O1E \\sim C2E \\sim C1E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O3E \\sim C6E \\sim C5E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C13 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C10' \\sim C11' \\sim C12' \\sim C13' \\sim C8' \\sim C9': within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C15' \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C16': within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C6 \\sim C7 \\sim C6' \\sim C5' \\sim C4 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C8) \\sim Ueq, Uanis(C8E) \\sim Ueq, Uanis(O3E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C7E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 6. Rigid body (RIGU) restrains O4E, C8E, C7E with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O1E, C2E, C1E with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O3E, C6E, C5E with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7. Others Fixed Sof: O1W(0.333333) 8.a Secondary CH2 refined with riding coordinates: C3E(H3EA,H3EB), C2E(H2EA,H2EB), C6E(H6EA,H6EB), C8E(H8EA,H8EB) 8.b Aromatic/amide H refined with riding coordinates: C2(H2), C2'(H2'), C13'(H13'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'), C15'(H15'), C16'(H16'), C16(H16), C15(H15), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C5(H5), C5'(H5'), C6'(H6'), C7(H7), C6(H6) 8.c Fitted hexagon refined as free rotating group: C13'(C8',C9',C10',C11',C12'), C15'(C16',C17,C16,C15,C14), C8(C13,C12,C11,C10, C9), C5(C4,C5',C6',C7,C6) 8.d Idealised Me refined as rotating group: C1E(H1EA,H1EB,H1EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,H5EC), C7E(H7EA,H7EB, H7EC) 8.e Idealised tetrahedral OH refined as rotating group: O1E(H1E), O3E(H3E) ; _shelx_res_file ; TITL et1_ethanol_0_24gpa in R3c #161 et1_ethanol_0_24gpa.res created by SHELXL-2018/3 at 15:52:20 on 19-Feb-2024 REM reset to R3c #161 CELL 0.71073 24.061505 24.061505 31.258807 90 90 120 ZERR 18 0.008997 0.008997 0.00816 0 0 0 LATT -3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +Y-X,+Y,0.5+Z SYMM +X,+X-Y,0.5+Z SYMM -Y,-X,0.5+Z SFAC C H N O UNIT 666 810 18 108 EQIV $1 -0.333+Y-X,0.333+Y,-0.167+Z SADI C8 C1 C8' C1' C4 C3 SIMU C2 C1 N1 C1' C2' C3 RIGU O4E C8E C7E SADI O1E C2E O2E C3E O4E C8E O3E C6E DELU C1 N1 C2' C3 C2 FLAT C5 H5 C4 C5' H5' C6' H6' C7 C6 H6 C3 DFIX 1.99 0.05 H1E O2E SADI O4E C7E O3E C5E O1E C1E O2E C4E SADI C14 C1 C14 C1' SADI C15' C1' C15 C1 DELU C4E C3E O2E SIMU O2E C3E C4E DFIX 0.89 0.001 O2E H2E DFIX 1.75 0.05 H2E C3E RIGU O1E C2E C1E DFIX 1.75 O1 H4E_$1 SIMU O1E C2E C1E SADI O1 C16' O1 C16 DELU C1E C2E O1E DFIX 3.4 H2E O1E FLAT O1 C15' H15' C16' H16' C17 C16 H16 C15 H15 C14 DFIX 0.89 0.002 H4E O4E RIGU O3E C6E C5E DELU C5E C6E O3E SIMU O3E C6E C5E ISOR 0.01 0.02 C8 C8E O3E SADI C2E C1E C4E C3E C8E C7E C6E C5E SIMU C13 C12 C11 C10 C9 C8 DELU C9' C8' C13' C12' C11' C10' SIMU C10' C11' C12' C13' C8' C9' SIMU C15' C14 C15 C16 C17 C16' DELU C15' C14 C15 C16 C16' C17 DELU C7 C6' C5' C4 C5 C6 SIMU C6 C7 C6' C5' C4 C5 DELU C8 C13 C12 C11 C10 C9 SIMU C9 C10 C11 C12 C13 C8 ISOR 0.01 0.02 C7E SADI C2' C1' C3 C2' C2 C1 C3 C2 SADI N1 C1 N1 C1' DFIX 1.9 O4E H3E L.S. 99 PLAN 13 SIZE 0.1 0.11 0.56 CONF FREE O1 C16 FREE O1 C16' FREE O4E C7E FREE C14 C1' FREE C14 C1 FREE O3E C5E FREE C15' C1' FREE O1E C1E FREE C4 C2' FREE C4 C2 FREE C15 C1 FREE O2E C4E FREE H2E H1E MORE -1 BOND $H fmap 2 acta 30 OMIT -17 21 -5 OMIT -14 16 -18 OMIT -6 7 35 OMIT -6 21 24 OMIT -6 22 23 OMIT -6 23 10 OMIT -5 14 29 OMIT -5 18 28 OMIT -4 12 32 OMIT -4 18 -10 OMIT -4 23 0 OMIT -3 7 29 OMIT -3 20 7 OMIT -2 4 -3 OMIT -2 4 3 OMIT -2 17 2 OMIT -2 19 -3 OMIT -2 23 -10 OMIT -1 2 0 OMIT -1 2 3 OMIT -1 3 8 OMIT -1 18 5 OMIT 0 1 2 OMIT 0 2 4 OMIT 0 6 0 OMIT 0 11 16 REM REM REM WGHT 0.200000 FVAR 0.58151 C3 1 -0.000686 0.365999 0.124584 11.00000 0.08546 0.07668 = 0.08484 -0.01481 -0.00332 0.04747 C2 1 0.031187 0.412072 0.093804 11.00000 0.09853 0.06183 = 0.07488 -0.02624 -0.00634 0.04070 AFIX 43 H2 2 0.055213 0.405321 0.073310 11.00000 -1.20000 AFIX 0 C1 1 0.028540 0.467653 0.092483 11.00000 0.11369 0.07706 = 0.07894 -0.01382 -0.00106 0.05820 N1 3 0.001985 0.481295 0.126621 11.00000 0.09477 0.07558 = 0.07473 -0.01593 -0.01194 0.05315 C1' 1 -0.029217 0.436989 0.157891 11.00000 0.08727 0.05651 = 0.06936 -0.02407 -0.01081 0.03539 C2' 1 -0.024522 0.383002 0.159341 11.00000 0.07261 0.07398 = 0.07120 -0.00349 -0.01305 0.04395 AFIX 43 H2' 2 -0.037363 0.357479 0.183748 11.00000 -1.20000 AFIX 66 C13' 1 -0.053584 0.435818 0.234340 11.00000 0.09505 0.07231 = 0.05984 -0.03240 0.00722 0.03802 AFIX 43 H13' 2 -0.022874 0.424127 0.240054 11.00000 -1.20000 AFIX 65 C8' 1 -0.063612 0.448653 0.192580 11.00000 0.09915 0.04164 = 0.07571 0.00153 0.00415 0.02585 C9' 1 -0.109511 0.466126 0.184040 11.00000 0.08031 0.08014 = 0.07338 -0.02401 -0.00101 0.02530 AFIX 43 H9' 2 -0.116221 0.474713 0.156100 11.00000 -1.20000 AFIX 65 C10' 1 -0.145383 0.470765 0.217260 11.00000 0.09772 0.07865 = 0.08618 -0.03995 0.00703 0.02410 AFIX 43 H10' 2 -0.176093 0.482456 0.211546 11.00000 -1.20000 AFIX 65 C11' 1 -0.135356 0.457930 0.259020 11.00000 0.09974 0.12004 = 0.08444 -0.03105 0.02218 0.04954 AFIX 43 H11' 2 -0.159356 0.461034 0.281246 11.00000 -1.20000 AFIX 65 C12' 1 -0.089457 0.440457 0.267561 11.00000 0.09813 0.14889 = 0.08400 -0.02528 0.02757 0.05982 AFIX 43 H12' 2 -0.082748 0.431869 0.295501 11.00000 -1.20000 AFIX 0 O1 4 -0.003895 0.708903 0.126296 11.00000 0.20484 0.12352 = 0.09136 -0.01988 -0.01922 0.13658 AFIX 66 C15' 1 -0.029956 0.553818 0.093447 11.00000 0.08576 0.08059 = 0.07795 0.01222 -0.00778 0.04435 AFIX 43 H15' 2 -0.049953 0.524158 0.071574 11.00000 -1.20000 AFIX 65 C16' 1 -0.031304 0.610901 0.093474 11.00000 0.10230 0.07542 = 0.10270 0.00988 -0.02624 0.04681 AFIX 43 H16' 2 -0.052203 0.619433 0.071620 11.00000 -1.20000 AFIX 65 C17 1 -0.001417 0.655232 0.126164 11.00000 0.11609 0.07631 = 0.07885 0.01710 0.01123 0.03941 C16 1 0.029819 0.642481 0.158828 11.00000 0.10462 0.06817 = 0.06967 0.00682 0.00105 0.02320 AFIX 43 H16 2 0.049816 0.672142 0.180700 11.00000 -1.20000 AFIX 65 C15 1 0.031168 0.585399 0.158801 11.00000 0.06981 0.07745 = 0.06895 0.01148 0.00009 0.02050 AFIX 43 H15 2 0.052067 0.576868 0.180655 11.00000 -1.20000 AFIX 65 C14 1 0.001280 0.541067 0.126111 11.00000 0.05279 0.08317 = 0.06068 0.00613 0.01455 0.04757 AFIX 66 C8 1 0.064389 0.515299 0.059070 11.00000 0.06088 0.05974 = 0.06627 -0.00622 0.00535 0.03401 C13 1 0.053122 0.490941 0.017679 11.00000 0.09331 0.08792 = 0.08333 -0.02097 0.00947 0.02293 AFIX 43 H13 2 0.022341 0.448315 0.012721 11.00000 -1.20000 AFIX 65 C12 1 0.087860 0.530294 -0.016302 11.00000 0.07736 0.11519 = 0.06398 -0.00110 0.00309 0.05714 AFIX 43 H12 2 0.080322 0.513997 -0.043995 11.00000 -1.20000 AFIX 65 C11 1 0.133867 0.594004 -0.008893 11.00000 0.08854 0.10324 = 0.09634 0.01426 0.03961 0.05614 AFIX 43 H11 2 0.157109 0.620333 -0.031629 11.00000 -1.20000 AFIX 65 C10 1 0.145134 0.618364 0.032497 11.00000 0.06720 0.06528 = 0.12555 -0.01071 0.04211 0.03459 AFIX 43 H10 2 0.175915 0.660991 0.037454 11.00000 -1.20000 AFIX 65 C9 1 0.110396 0.579012 0.066479 11.00000 0.06549 0.07431 = 0.09379 -0.03372 0.03515 0.02463 AFIX 43 H9 2 0.117935 0.595309 0.094172 11.00000 -1.20000 AFIX 66 C5 1 0.051707 0.304267 0.105559 11.00000 0.12670 0.07613 = 0.06250 0.00232 0.00239 0.05519 AFIX 43 H5 2 0.082506 0.341002 0.091634 11.00000 -1.20000 AFIX 65 C4 1 0.000777 0.304526 0.126358 11.00000 0.14562 0.07240 = 0.03284 -0.00333 0.01834 0.05345 C5' 1 -0.045256 0.249620 0.147170 11.00000 0.14880 0.09108 = 0.04895 0.00515 0.01811 0.07286 AFIX 43 H5' 2 -0.079332 0.249794 0.161086 11.00000 -1.20000 AFIX 65 C6' 1 -0.040359 0.194456 0.147183 11.00000 0.15842 0.08002 = 0.07251 0.00292 0.01970 0.06850 AFIX 43 H6' 2 -0.071159 0.157721 0.161108 11.00000 -1.20000 AFIX 65 C7 1 0.010570 0.194197 0.126384 11.00000 0.18443 0.07837 = 0.05768 -0.00261 0.02106 0.08358 AFIX 43 H7 2 0.013846 0.157288 0.126393 11.00000 -1.20000 AFIX 65 C6 1 0.056603 0.249102 0.105572 11.00000 0.13821 0.10509 = 0.08363 0.02135 0.00697 0.08009 AFIX 43 H6 2 0.090679 0.248928 0.091656 11.00000 -1.20000 AFIX 0 O1E 4 -0.127056 0.409482 0.072839 11.00000 0.09635 0.13580 = 0.40353 -0.08620 -0.00974 0.03916 AFIX 147 H1E 2 -0.111063 0.402362 0.051885 11.00000 -1.50000 AFIX 0 C1E 1 -0.213867 0.428681 0.077277 11.00000 0.13263 0.13436 = 0.32548 -0.06669 0.02068 0.06741 AFIX 137 H1EA 2 -0.181111 0.472554 0.072983 11.00000 -1.50000 H1EB 2 -0.226028 0.421976 0.106896 11.00000 -1.50000 H1EC 2 -0.250594 0.419301 0.060074 11.00000 -1.50000 AFIX 0 C3E 1 -0.143585 0.268706 0.040854 11.00000 0.10646 0.12477 = 0.28980 -0.01898 -0.02827 -0.01396 AFIX 23 H3EA 2 -0.148733 0.267975 0.071662 11.00000 -1.20000 H3EB 2 -0.122884 0.243900 0.034517 11.00000 -1.20000 AFIX 0 C2E 1 -0.190138 0.387804 0.065332 11.00000 0.07172 0.07208 = 0.36880 -0.05505 0.03927 0.00448 AFIX 23 H2EA 2 -0.214912 0.347391 0.080326 11.00000 -1.20000 H2EB 2 -0.197964 0.378916 0.034983 11.00000 -1.20000 AFIX 0 O2E 4 -0.102032 0.330951 0.029230 11.00000 0.16047 0.11705 = 0.16343 -0.00718 0.00496 0.03390 H2E 2 -0.088831 0.324338 0.004133 11.00000 -1.50000 C4E 1 -0.203611 0.237078 0.023244 11.00000 0.14811 0.15782 = 0.26392 -0.09945 -0.08905 0.06771 AFIX 137 H4EA 2 -0.206230 0.262262 0.000348 11.00000 -1.50000 H4EB 2 -0.234889 0.230404 0.044711 11.00000 -1.50000 H4EC 2 -0.211865 0.196360 0.012309 11.00000 -1.50000 AFIX 0 C6E 1 0.194172 0.588312 0.187090 11.00000 0.16544 0.19107 = 0.21750 -0.06578 -0.06922 0.08630 AFIX 23 H6EA 2 0.228124 0.581490 0.176361 11.00000 -1.20000 H6EB 2 0.196019 0.587734 0.218075 11.00000 -1.20000 AFIX 0 O3E 4 0.137647 0.537886 0.174776 11.00000 0.14853 0.16856 = 0.18982 -0.02453 -0.05698 0.08339 AFIX 147 H3E 2 0.135675 0.504472 0.182737 11.00000 -1.50000 AFIX 0 C5E 1 0.208170 0.649748 0.174637 11.00000 0.27356 0.17730 = 0.15499 -0.05925 -0.13070 0.05331 AFIX 137 H5EA 2 0.253467 0.678849 0.177233 11.00000 -1.50000 H5EB 2 0.185372 0.663897 0.192678 11.00000 -1.50000 H5EC 2 0.195290 0.648708 0.145445 11.00000 -1.50000 AFIX 0 C8E 1 0.121439 0.406167 0.208455 11.00000 0.14698 0.15309 = 0.14159 0.00546 -0.01397 0.06251 AFIX 23 H8EA 2 0.124340 0.414846 0.177988 11.00000 -1.20000 H8EB 2 0.088464 0.361710 0.212482 11.00000 -1.20000 AFIX 0 C7E 1 0.179870 0.412739 0.221770 11.00000 0.14639 0.16022 = 0.18037 -0.00019 -0.00185 0.08189 AFIX 137 H7EA 2 0.179552 0.408146 0.252291 11.00000 -1.50000 H7EB 2 0.214239 0.454354 0.213732 11.00000 -1.50000 H7EC 2 0.185963 0.380234 0.208437 11.00000 -1.50000 AFIX 0 O4E 4 0.101494 0.443626 0.227914 11.00000 0.24510 0.25238 = 0.21700 0.16198 0.16469 0.18168 H4E 2 0.086794 0.435688 0.254646 11.00000 -1.50000 O2W 4 0.333333 0.666667 0.062101 10.33333 0.21579 O3W 4 0.333333 0.666667 0.288378 10.33333 0.39351 O1W 4 -0.301824 0.362809 0.174769 10.33333 0.16387 HKLF 4 REM et1_ethanol_0_24gpa in R3c #161 REM wR2 = 0.4585, GooF = S = 0.974, Restrained GooF = 0.932 for all data REM R1 = 0.1210 for 825 Fo > 4sig(Fo) and 0.3773 for all 3310 data REM 360 parameters refined using 386 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.291, deepest hole -0.272, 1-sigma level 0.056 Q1 1 0.3978 0.6876 0.2884 11.00000 0.05 0.29 Q2 1 0.3473 0.7251 0.2975 11.00000 0.05 0.28 Q3 1 0.1526 0.5781 0.2311 11.00000 0.05 0.22 Q4 1 -0.1729 0.2702 -0.0006 11.00000 0.05 0.21 Q5 1 -0.2198 0.3274 -0.0405 11.00000 0.05 0.21 Q6 1 0.1726 0.4452 0.2551 11.00000 0.05 0.20 Q7 1 -0.1227 0.4983 0.3120 11.00000 0.05 0.18 Q8 1 0.1219 0.4991 0.0995 11.00000 0.05 0.17 Q9 1 -0.1075 0.2870 0.1690 11.00000 0.05 0.17 Q10 1 -0.0382 0.6610 0.0643 11.00000 0.05 0.17 Q11 1 -0.2457 0.3938 0.0982 11.00000 0.05 0.17 Q12 1 0.2434 0.6400 0.1543 11.00000 0.05 0.16 Q13 1 0.0122 0.4261 0.2632 11.00000 0.05 0.16 ; _shelx_res_checksum 8237 _shelx_hkl_file ; 0 0 -30 7194.13 1956.02 21 0 0 -18 99.5837 176.622 12 0 0 3 4.62880 45.2934 10 0 0 3 14.2292 9.62989 18 0 0 6 3231.21 771.556 10 0 0 6 2188.76 524.677 4 0 0 6 3141.64 581.980 19 0 0 6 2902.48 505.417 18 0 0 9-63.4112 286.815 10 0 0 9-436.764 585.654 4 0 0 9 55.3441 164.601 19 0 0 9-89.3520 189.987 18 0 0 12 76.6993 112.656 19 0 0 12 272.840 388.337 4 0 0 15-331.651 373.886 10 0 0 15-501.893 629.309 4 0 0 18-434.289 715.913 10 0 0 18 969.178 1001.55 4 0 0 21 36.8189 2081.04 10 0 0 21-276.272 604.745 4 0 0 24 2710.83 1663.13 10 0 0 24 28.8461 120.109 19 0 0 27 8544.55 3780.30 10 0 0 30 7865.97 4379.69 10 1 -1 -31 94.9031 437.250 21 -1 0 -28-634.774 418.940 21 1 -1 -28-295.042 600.189 21 1 -1 -25 257.328 217.234 21 1 -1 -22-110.094 347.196 3 1 -1 -13-196.856 213.945 12 1 -1 -10 40505.2 1803.30 12 1 -1 -7-193.967 98.6130 12 1 -1 -4 2069.86 412.884 21 1 -1 -4 1631.01 349.010 3 -1 0 2 15545.5 1068.25 10 -1 0 5 56.1000 67.4951 10 0 1 5 88.4972 116.450 10 -1 0 5-76.3370 36.5740 4 0 1 5-0.38469 50.0727 20 0 1 5-92.9557 201.416 23 -1 0 5-72.0022 121.152 18 0 1 5-27.2068 36.9505 19 0 1 5 21.4255 89.9586 18 1 -1 8 14238.9 2058.53 10 0 1 8 16574.8 2055.79 10 -1 0 8 14265.2 2069.35 10 -1 0 8 12357.4 1729.30 4 0 1 8 12863.9 1483.85 20 0 1 8 13997.3 1410.38 19 -1 0 8 13914.8 1479.52 19 1 -1 8 15427.4 1546.76 19 0 1 8 16180.0 3180.48 23 0 1 8 14777.7 1292.65 18 -1 0 8 13393.5 1316.03 18 1 -1 8 12697.8 1289.46 18 1 -1 11-118.454 214.789 10 0 1 11 64.0112 338.415 10 -1 0 11 243.397 83.1510 10 1 -1 11 492.907 685.776 4 0 1 11-8.90662 447.094 4 -1 0 11-510.971 507.522 4 0 1 11-111.142 200.732 19 1 -1 11 1.86653 174.572 19 -1 0 11-75.7512 111.745 19 0 1 11-38.2747 110.794 18 1 -1 11 125.754 294.842 18 1 -1 14 456.041 665.041 10 0 1 14 509.438 594.902 10 -1 0 14 764.801 910.549 10 -1 0 14 1505.66 805.655 4 1 -1 14 628.389 611.694 4 1 -1 14 182.241 246.742 19 0 1 14 177.938 300.352 19 1 -1 14 459.376 470.216 18 0 1 14 460.148 241.647 18 0 1 17-846.602 643.125 10 1 -1 17 976.195 1097.41 10 -1 0 17-204.226 1005.48 10 0 1 17 291.840 653.415 19 1 -1 17-308.912 337.529 19 1 -1 17 606.176 1231.62 4 1 -1 20 722.442 866.376 4 -1 0 20-299.070 1192.84 4 1 -1 20-119.394 994.904 10 0 1 20 1118.40 856.228 10 -1 0 20-583.845 1243.90 10 0 1 23 439.990 689.982 10 1 -1 23 598.244 1392.78 10 -1 0 23-292.589 1256.21 10 -1 0 23-1737.85 2309.39 4 -1 0 23 165.558 458.833 19 -1 0 23-559.010 600.625 18 1 -1 26 336.061 1421.16 10 0 1 26-37.7189 403.198 10 -1 0 26-97.4259 1325.90 10 0 1 26 1144.25 745.914 19 0 1 26 264.904 347.529 18 -1 0 29-1478.25 2211.28 10 0 1 29-1701.54 1929.96 10 0 1 32 654.115 1847.25 10 0 -1 -32-286.465 372.808 21 0 -1 -29 57.3464 159.584 21 0 -1 -26 493.428 443.229 21 0 -1 -23-173.930 465.382 3 1 0 -20 640.813 254.023 12 0 -1 -20 200.228 127.137 3 1 0 -14 76.0066 164.080 1 0 -1 -5 67.9727 27.2283 3 0 -1 -5 46.5756 88.1467 21 -1 1 4 2403.76 550.534 10 1 0 4 2001.11 450.193 10 -1 1 4 1711.36 385.558 20 -1 1 4 1673.10 375.773 19 1 0 4 1903.24 328.528 19 1 0 4 1764.58 271.592 18 -1 1 4 2081.54 389.724 18 1 0 7 9.77076 219.074 10 -1 1 7-271.467 478.342 10 0 -1 7-146.078 345.776 10 -1 1 7-307.660 517.905 4 -1 1 7-104.391 131.592 19 -1 1 7-262.949 397.236 20 1 0 7-200.937 253.064 19 -1 1 7-250.103 273.296 18 -1 1 10 38937.0 3504.16 10 0 -1 10 41538.5 3928.15 10 1 0 10 36615.5 3349.18 10 -1 1 10 32374.7 3034.75 4 0 -1 10 37653.8 3327.97 4 -1 1 10 40106.3 2668.26 19 1 0 10 42706.9 2644.22 19 -1 1 10 37682.1 2852.30 20 -1 1 10 40992.0 2427.92 18 -1 1 13-791.062 469.774 4 1 0 13 376.560 608.800 4 0 -1 13 417.934 168.823 4 1 0 13-174.601 150.972 10 0 -1 13-261.360 658.093 10 -1 1 13 96.5898 481.059 10 -1 1 13-32.2318 112.461 18 0 -1 16 5895.15 1707.57 10 -1 1 16 4333.62 1186.76 10 1 0 16 4300.55 1118.15 10 1 0 16 4055.84 754.381 4 0 -1 16 5219.29 1351.29 4 -1 1 16 3217.66 759.886 4 0 -1 16 5226.37 1202.39 19 -1 1 16 4738.14 1065.74 19 -1 1 16 5239.84 983.359 18 0 -1 16 5153.46 1070.06 18 0 -1 19 641.133 950.385 10 1 0 19-655.719 767.268 10 -1 1 19 911.641 1082.82 10 1 0 19-913.125 908.118 4 0 -1 19-192.043 184.322 4 0 -1 19-66.3134 473.366 19 0 -1 22-366.393 148.804 10 -1 1 22-533.797 283.255 10 1 0 22 468.086 597.770 19 1 0 22 152.923 253.429 18 1 0 25 1337.92 1007.33 10 -1 1 25 1170.84 713.549 10 0 -1 25-116.093 806.138 10 1 0 28 1233.70 2230.17 10 -1 1 28-173.244 1343.88 10 -1 1 28 1531.92 997.758 19 -1 1 31-1172.76 2248.19 10 1 0 31 13.8890 2036.99 10 2 -2 -29 56.9797 289.051 21 -2 0 -29 586.533 889.451 21 2 -2 -26-331.590 366.082 21 2 -2 -23 190.639 568.532 3 2 -2 -23 14.1293 326.029 21 2 -2 -20 2570.51 823.175 3 2 -2 -20 2522.34 890.939 21 2 -2 -17 265.124 135.840 3 2 -2 -17-114.895 259.788 21 2 -2 -14-37.1412 537.831 3 2 -2 -14-185.814 485.270 21 2 -2 -11-94.8463 216.784 3 2 -2 -11 291.903 454.480 21 2 -2 -8 51985.8 2847.69 3 2 -2 -8 51196.9 3015.88 21 -2 0 -8 51071.9 1697.64 17 2 -2 -5 81.8611 116.556 21 -2 0 -5 65.4454 121.969 17 -2 0 -2 68074.9 2066.88 17 -2 0 1 28.4673 117.559 4 -2 0 1 51.7069 51.1693 18 -2 0 1 93.8411 59.8564 17 -2 0 4 5052.55 1022.90 4 -2 0 4 6668.26 981.497 10 -2 0 4 7224.24 690.018 17 -2 0 4 6639.31 742.399 18 -2 0 7-72.0800 371.381 10 0 2 7-56.6359 122.394 10 -2 0 7 88.9010 543.208 4 -2 0 7 503.625 502.148 19 0 2 7-657.577 415.395 23 0 2 7 227.747 391.308 20 0 2 7 10.0928 165.082 18 0 2 7 188.019 248.573 19 -2 0 7 354.169 290.570 18 0 2 10 25711.9 2772.47 10 -2 0 10 30359.4 3219.56 10 -2 0 10 25173.2 3002.50 4 0 2 10 26677.0 2341.65 20 0 2 10 26352.7 4097.00 23 0 2 10 26752.2 2136.43 19 -2 0 10 26880.7 2317.97 19 0 2 10 28824.2 1946.59 18 -2 0 10 30722.4 2321.11 18 2 -2 13 48.0468 298.727 10 0 2 13-529.228 693.309 10 -2 0 13-266.006 109.520 10 -2 0 13-442.275 164.334 4 0 2 13-138.846 208.997 19 0 2 13 10.2874 479.505 23 0 2 13-158.459 216.799 20 0 2 13-60.8286 206.482 18 -2 0 16-1426.12 1174.73 4 -2 0 16-1415.29 1654.37 10 2 -2 16-955.997 1592.32 10 0 2 16-243.607 1103.64 10 0 2 16-401.374 358.512 18 2 -2 19 1701.60 1628.43 10 -2 0 19-1064.50 1271.19 10 0 2 19 364.976 489.153 10 -2 0 19 905.875 645.934 4 0 2 19 78.9029 270.569 19 0 2 19-246.427 498.726 18 -2 0 22-1242.67 2265.16 4 -2 0 22 911.086 1359.19 10 2 -2 22 1707.67 2428.83 10 0 2 22 283.890 649.930 10 -2 0 25-358.041 683.329 10 0 2 25-841.450 297.807 10 -2 0 25-570.322 508.533 19 -2 0 25-626.411 113.499 18 -2 0 28 5873.21 3549.03 10 0 2 28 6258.45 3300.29 10 0 2 28 6955.91 1670.47 18 0 2 31-1412.83 885.569 19 0 2 34-1857.34 3054.91 10 2 -1 -33 923.641 749.692 21 -1 -1 -30 239.724 779.675 21 1 -2 -30-259.249 488.013 21 2 -1 -30-778.125 609.477 21 -1 -1 -27 1213.70 869.516 21 1 -2 -27 2100.70 1066.30 21 2 -1 -27-425.087 411.110 21 2 -1 -24 801.531 723.302 3 -1 -1 -24 1281.39 999.661 21 1 -2 -24 400.717 472.648 21 -1 -1 -21 601.999 278.695 3 1 -2 -21 709.525 642.533 3 1 -2 -21 434.146 329.768 21 1 1 -18 85.2961 227.598 1 -1 -1 -18 496.605 130.302 3 1 -2 -18 455.265 397.533 3 -1 -1 -15 3403.02 1012.70 3 1 -2 -15 3115.57 1323.97 3 1 -2 -15 3191.49 1242.59 21 2 -1 -15 3433.04 1133.45 12 -1 -1 -12 2206.96 444.827 3 1 -2 -12 2592.02 649.727 3 1 -2 -12 1746.19 814.370 21 2 -1 -12 2788.68 525.116 12 -1 -1 -9 12075.4 979.489 3 1 -2 -9 9624.00 1205.40 3 2 -1 -9 11079.2 941.296 1 1 -2 -9 10046.8 1348.26 21 2 -1 -6 32167.3 1578.84 1 -1 -1 -6 33683.8 1829.62 21 1 -2 -6 30741.3 2090.83 21 2 -1 -6 30985.5 1678.83 12 2 -1 -3 2181.07 422.875 3 2 -1 -3 2597.64 456.467 21 2 -1 -3 2190.34 415.664 12 -2 1 0 49394.2 3668.87 4 -2 1 0 45055.5 2271.03 17 -2 1 3 2111.67 499.845 10 -2 1 3 1652.79 534.715 4 -2 1 3 2200.98 410.859 19 1 1 3 3062.61 1041.84 23 1 1 3 2117.03 350.734 20 1 1 3 2290.80 344.939 19 -2 1 3 2682.98 452.542 20 -2 1 3 2431.88 420.084 17 -2 1 3 2446.71 414.760 18 -2 1 6 31434.2 2500.73 10 -1 -1 6 28845.7 2599.62 10 1 1 6 31754.2 2191.26 10 2 -1 6 30985.1 2510.37 10 -1 -1 6 34000.3 3146.72 4 -2 1 6 22818.1 2440.91 4 1 1 6 33150.0 3850.92 23 -2 1 6 31904.2 2107.35 20 1 1 6 29306.7 1649.76 19 -2 1 6 29839.8 1948.55 19 -1 2 6 30048.7 2022.33 20 -1 2 6 30794.0 3213.83 23 -1 2 6 29819.3 1915.39 19 1 1 6 32136.0 1902.65 20 -2 1 6 28401.6 1761.15 18 -2 1 6 30919.8 1373.91 17 -1 2 6 29426.2 1761.89 18 1 1 9 9413.57 1504.84 10 -2 1 9 11051.6 1807.02 10 -1 -1 9 7521.80 1581.03 10 -1 2 9 9934.11 1639.19 10 2 -1 9 10381.3 1758.80 10 -2 1 9 6757.17 1457.91 4 -1 -1 9 10142.8 1700.54 4 -1 2 9 10577.9 2148.78 4 -2 1 9 11144.2 1505.18 20 -1 2 9 10187.6 1359.29 20 1 1 9 10183.1 1196.70 19 1 1 9 10075.7 2330.87 23 -1 2 9 9454.03 1887.04 23 -1 2 9 9402.23 1248.42 19 2 -1 9 9668.41 1240.00 19 1 1 9 10924.0 1431.46 20 -2 1 9 10969.1 1384.21 19 -1 2 9 10245.9 1170.64 18 -2 1 9 11380.8 1285.34 18 1 1 9 10046.1 1037.20 18 -2 1 9 10873.4 820.122 17 -2 1 12 1981.57 940.809 10 2 -1 12 2109.28 827.242 10 1 1 12 2448.55 995.373 10 1 -2 12 2850.34 1210.50 10 -1 -1 12 3175.30 1225.74 10 -1 2 12 2211.65 837.908 10 -1 -1 12 1810.15 601.044 4 -2 1 12 2153.54 697.213 4 2 -1 12 2138.86 626.770 19 -1 2 12 2151.78 690.666 19 -1 2 12 2824.63 809.637 20 -1 2 12 3285.68 1527.20 23 -1 2 12 2818.94 703.950 18 1 1 12 2229.82 559.001 18 -2 1 12 2064.39 696.555 18 2 -1 15 2054.99 1479.24 10 -1 2 15 2612.16 1545.12 10 -2 1 15 4660.32 1927.65 10 1 -2 15 926.688 1489.01 10 1 1 15 2171.77 1307.16 10 -1 -1 15 3986.02 1998.27 10 2 -1 15 3780.01 1418.17 4 -2 1 15 1053.45 1630.90 4 -1 -1 15 3051.04 1871.54 4 -2 1 15 3215.56 1306.76 19 -1 2 15 2909.73 1021.70 19 2 -1 15 2466.30 1018.07 19 1 1 15 3008.07 1104.08 19 -1 2 15 2528.22 940.837 18 -2 1 15 2463.04 933.434 18 1 1 18-218.683 590.125 10 -2 1 18 544.704 767.624 10 1 -2 18 5.48642 516.130 10 2 -1 18 1662.28 1481.32 10 -1 -1 18 1275.59 1070.13 10 -1 2 18 617.835 851.571 10 -2 1 18 1172.99 1505.80 4 2 -1 18 1336.26 639.667 4 -1 -1 18-127.134 233.150 4 -2 1 18-494.510 470.353 19 -1 2 18-294.283 303.995 19 -1 -1 18-458.176 661.608 19 -1 -1 18 460.488 607.835 18 -1 2 18 256.879 393.818 18 -1 -1 21 872.582 1238.59 10 2 -1 21-917.708 822.723 10 -1 2 21 664.770 626.387 10 1 1 21-509.854 1316.08 10 -2 1 21 191.802 588.077 10 1 -2 21-110.313 592.951 10 -1 -1 21-558.935 677.494 4 2 -1 21-1298.45 601.844 4 -1 2 21-391.243 411.874 19 2 -1 24-32.6370 1926.30 10 -2 1 24-1787.01 2035.36 10 1 1 24 235.284 605.535 10 -1 -1 24 909.205 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17 -3 -2 -4 75148.9 3142.81 17 -5 2 -1 315.140 231.811 4 -5 2 -1 232.265 251.070 17 -5 2 2 51797.5 2842.46 10 -5 2 2 50685.1 2363.74 19 -5 2 2 51426.6 2217.38 20 -5 2 2 53816.0 3181.28 17 -5 2 5 5546.44 1139.35 10 -5 2 5 4625.95 840.268 19 2 3 5 7897.39 3006.83 23 -5 2 5 5443.46 911.565 20 -5 2 5 5677.11 1011.24 17 -5 2 5 6380.82 983.586 18 -5 2 8 2339.80 871.093 10 -5 2 8 717.302 485.817 4 -5 2 8 1961.70 605.417 20 2 3 8 1967.66 539.848 20 2 3 8 364.522 544.421 23 -5 2 8 2196.37 648.389 19 2 3 8 2068.68 480.172 18 -5 2 8 2120.85 612.677 18 -5 2 8 1583.59 510.293 17 2 3 8 2228.06 546.724 19 -5 2 11 7025.90 1636.78 10 2 3 11 5890.13 1461.34 10 -3 -2 11 6634.25 1790.62 10 -5 2 11 5500.05 1707.13 4 2 3 11 6468.47 1006.22 19 2 3 11 10483.9 3361.84 23 2 3 11 5945.92 1148.97 20 -5 2 11 6900.55 1231.45 20 -5 2 11 7041.85 1327.48 19 2 3 11 6283.53 881.373 18 -5 2 11 6140.83 914.497 17 -3 -2 11 5708.98 1150.52 18 -5 2 11 6581.07 1198.45 18 -5 2 14 2803.78 1511.49 10 -2 5 14 3277.63 1395.41 10 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417.410 815.070 10 2 3 23-167.488 591.922 10 -2 5 23-102.042 286.730 19 2 3 23 261.523 495.939 19 -2 5 23 946.380 668.069 18 2 3 26 2334.73 756.221 10 -5 2 26 2467.65 2379.91 10 -2 5 26 3066.90 1276.37 19 -2 5 26 1482.39 781.512 18 -5 2 29-919.928 2164.00 10 -2 5 29-1435.19 1027.74 19 -5 2 32-737.947 1527.92 10 -5 2 32 497.337 307.692 19 -5 2 32 530.843 704.289 18 -2 5 35-202.726 2206.63 10 2 -5 -35 222.503 385.285 21 -2 -3 -35 1075.10 1152.40 21 5 -2 -32-424.288 549.405 21 2 -5 -32 922.124 891.211 21 2 -5 -29 188.485 409.673 21 5 -2 -29 265.415 415.617 21 -2 -3 -26 2822.52 1348.92 21 2 -5 -26 3094.67 1554.86 21 5 -2 -26 206.133 590.009 21 5 -2 -26 3710.34 1967.56 3 2 -5 -23 442.673 270.836 21 5 -2 -23 637.021 602.075 21 -2 -3 -23 134.969 231.305 21 5 -2 -23 228.127 313.240 3 -2 -3 -20 1740.96 837.510 21 2 -5 -20 2035.15 956.680 21 5 -2 -20 1254.13 901.505 21 5 -2 -20 2101.04 723.430 3 -2 -3 -17 172.722 430.707 21 2 -5 -17-50.0522 158.955 21 5 -2 -17 445.621 326.144 3 5 -2 -14 3855.01 1360.10 12 2 -5 -14 4140.19 1568.35 21 5 -2 -14 4741.83 1661.91 1 5 -2 -11 6157.12 1186.37 12 -2 -3 -11 5570.86 1143.87 21 5 -2 -8 2013.24 714.345 12 5 -2 -8 2010.43 709.779 21 5 -2 -8 1611.24 448.554 3 5 -2 -5 4693.23 1075.22 12 5 -2 -5 5631.23 1107.92 3 5 -2 -5 6042.95 1025.71 21 5 -2 -2 51200.8 2999.84 3 5 -2 -2 50107.1 3401.96 1 5 -2 -2 51528.9 2609.93 21 -5 3 4 78487.3 4137.84 10 -5 3 4 69836.5 6659.03 4 3 2 4 78222.1 7429.18 23 -5 3 4 78737.0 4755.78 17 -5 3 7 9981.82 1687.56 10 3 2 7 8369.20 2700.77 23 3 2 7 9912.94 985.113 19 -5 3 7 9113.87 1334.94 19 -5 3 7 10350.7 1427.85 20 3 2 7 9497.06 1090.61 20 -5 3 7 9467.42 1276.54 18 -5 3 7 9461.00 1385.41 17 3 2 7 9870.01 781.449 18 -5 3 10 3965.19 1174.20 10 3 2 10 3699.88 662.760 1 3 2 10 3760.91 689.518 19 3 2 10 892.492 1363.03 23 3 2 10 3730.55 805.366 20 -5 3 10 3834.49 1126.61 23 -5 3 10 3907.17 904.695 19 -5 3 10 4419.60 1038.73 20 -5 3 10 3374.95 874.452 18 -5 3 10 3683.22 771.017 17 3 2 10 3302.51 535.583 18 -5 3 13 2683.63 791.259 10 -3 5 13 2842.49 1172.14 10 5 -2 13 2663.05 1046.40 10 -5 3 13 5357.14 891.703 23 -3 5 13 3107.38 588.985 20 3 2 13 1814.04 697.553 20 3 2 13 4863.97 1370.72 23 -5 3 13 2583.03 749.742 19 3 2 13 3105.56 699.880 19 -5 3 13 2856.31 709.171 20 -3 5 13 2220.59 621.345 19 -3 5 13 2698.46 680.048 18 3 2 13 3480.86 693.213 18 -5 3 13 3466.93 636.085 17 -5 3 13 3338.44 811.638 18 3 2 16 9756.71 1202.61 6 5 -2 16 9896.41 2582.60 10 3 2 16 8631.44 2116.53 10 -5 3 16 9669.04 2256.34 10 -3 5 16 9210.98 1916.98 20 3 2 16 10417.4 1499.36 19 -5 3 16 11359.1 1816.14 19 -5 3 16 11183.7 2045.96 20 -3 5 16 9965.63 1750.65 19 -3 5 16 10016.6 2762.17 23 -5 3 16 10109.3 1151.96 17 -3 5 16 10914.3 968.395 17 3 2 16 11010.0 1421.06 18 -5 3 16 11807.3 1827.87 18 -3 5 16 10192.9 1683.53 18 5 -2 19 1021.36 992.712 10 3 2 19 1961.09 1124.78 10 -5 3 19 885.376 1068.88 10 -3 5 19 2395.10 930.734 19 -3 5 19 1906.56 1519.15 23 3 2 19 1463.36 625.726 19 -3 5 19 2284.60 1025.15 20 -5 3 19 1764.87 845.240 18 -3 5 19 1500.36 568.023 18 -5 3 22-585.928 508.957 10 5 -2 22 1528.20 2017.70 10 -5 3 22 4894.08 2732.84 19 -3 5 22 173.683 249.849 20 -3 5 22-130.064 70.5911 19 -5 3 22 3007.62 1979.54 18 -3 5 22-488.319 491.999 18 -5 3 25 1609.10 1831.35 10 -5 3 25 2361.33 949.881 19 3 2 25 1455.44 670.664 18 -3 5 25 3128.32 1154.75 18 -5 3 28 113.016 769.197 10 -3 5 28 859.571 734.798 19 3 2 28 431.416 547.327 19 -3 5 28 130.090 162.111 18 3 2 31-1749.94 1895.85 10 -5 3 34-1336.65 938.809 19 -5 3 34-20.1768 455.405 18 -5 3 37 1702.97 174.048 10 -3 5 37 2556.66 4216.85 10 -3 5 37 658.212 1005.49 19 -1 -4 -36 76.8635 738.235 21 1 -5 -36-725.812 1017.24 21 -1 -4 -33 174.859 690.147 21 5 -1 -33-433.839 707.656 21 1 -5 -30-536.109 1018.39 21 -1 -4 -30 570.321 1025.29 21 5 -1 -30 496.205 676.431 21 -1 -4 -27 373.327 608.039 21 1 -5 -27-353.327 509.366 21 5 -1 -27 217.117 473.070 21 5 -1 -27-504.065 836.895 3 -1 -4 -24 1656.84 867.658 21 1 -5 -24 1746.99 919.067 21 5 -1 -24 3928.23 1263.36 3 5 -1 -21 452.064 209.197 12 -1 -4 -21 609.737 610.888 21 1 -5 -21 784.084 884.962 21 4 1 -18 567.006 396.414 6 5 -1 -18-33.6822 318.526 12 1 -5 -18-86.3615 303.288 21 -1 -4 -18 94.8484 190.639 21 5 -1 -18 119.656 370.565 1 4 1 -18 518.529 550.332 1 4 1 -15-290.878 461.177 6 -1 -4 -15-35.4510 428.734 21 4 1 -15-60.3819 298.274 1 5 -1 -15-368.959 540.383 1 5 -1 -12-435.774 544.344 6 5 -1 -12 89.5779 250.691 1 5 -1 -9 11805.0 1628.09 6 5 -1 -9 11498.6 1421.79 1 5 -1 -6 304.615 377.885 6 5 -1 -6 130.036 231.396 1 5 -1 -3 27947.4 2420.46 6 4 1 -3 26142.3 2937.67 23 5 -1 -3 25933.1 2199.21 1 5 -1 0 417.470 190.364 6 5 -1 0 309.032 58.6870 12 5 -1 0 319.099 144.104 21 4 1 0-424.926 1232.62 23 5 -1 0 90.9357 207.477 1 5 -1 0 329.608 60.7792 3 5 -1 3 10604.2 1504.72 6 4 1 3 12872.8 3468.48 23 5 -1 3 9146.37 1122.25 3 5 -1 3 9439.16 1485.19 1 4 1 3 10913.7 1253.59 1 5 -1 6 37487.2 2952.87 6 5 -1 6 36165.0 2224.77 10 4 1 6 34773.7 2186.84 1 4 1 6 33619.6 1811.91 20 4 1 6 37090.1 1388.20 19 4 1 6 35525.1 5279.40 23 5 -1 9 3064.90 851.248 10 4 1 9 3477.45 731.800 1 4 1 9 2621.44 2526.74 23 -5 4 9 3286.00 880.516 20 -5 4 9 3962.60 890.429 18 -5 4 9 3367.45 861.032 19 4 1 9 3555.52 636.493 12 5 -1 12-35.7188 124.965 10 4 1 12 132.054 338.743 10 -4 5 12 259.846 283.951 10 -5 4 12 117.375 489.868 10 4 1 12 29.4354 72.5511 6 -5 4 12-477.596 1766.81 4 -5 4 12 7.79626 553.125 23 -5 4 12-279.212 647.762 20 -4 5 12 65.2123 231.109 20 4 1 12-107.023 295.270 19 -5 4 12 70.0620 53.6370 19 -4 5 12 104.833 448.534 18 -4 5 12 102.336 357.216 19 -5 4 12-26.5529 190.294 18 -5 4 12 182.893 203.434 17 5 -1 15 4709.45 1447.37 10 4 1 15 5636.78 1025.80 6 4 1 15 5207.41 1363.12 10 -5 4 15 4080.78 1214.06 4 -4 5 15 7482.78 1572.54 20 -5 4 15 5823.10 1309.53 19 -5 4 15 6591.48 1322.59 23 -4 5 15 6251.29 1946.17 23 -5 4 15 6866.41 1383.11 20 -4 5 15 6001.90 876.885 17 -4 5 15 6302.60 1247.72 18 -5 4 15 5511.51 1184.67 18 -4 5 15 6937.24 1400.29 19 -5 4 15 6526.91 897.640 17 4 1 18 1195.04 1098.89 10 5 -1 18 1765.37 844.593 10 -5 4 18 4674.13 3405.93 4 -4 5 18 1315.23 624.462 19 -5 4 18 1702.07 770.222 20 -4 5 18 1842.17 1021.67 20 -4 5 18 3068.58 1642.27 23 -5 4 18 812.574 495.684 19 -4 5 18 1538.59 303.595 17 4 1 18 1492.97 548.887 18 -4 5 18 1534.43 337.229 18 -5 4 18 1405.01 751.343 18 -5 4 18 1585.99 395.352 17 5 -1 21-998.870 1552.74 10 4 1 21-119.537 263.700 10 -4 5 21-39.1187 408.710 20 -5 4 21 689.135 841.591 19 -4 5 21-179.998 301.635 19 -5 4 21-44.7581 308.082 18 -4 5 21-474.703 590.193 18 4 1 24-1113.83 974.665 10 5 -1 24-807.278 249.053 10 4 1 24 933.798 692.871 19 -4 5 24-371.663 690.988 19 -4 5 24-1204.41 909.491 18 5 -1 27-1655.06 2913.92 10 -5 4 27 154.368 296.607 10 4 1 27 1883.44 1452.69 10 -5 4 27-1375.55 819.633 19 -4 5 27 376.217 344.145 19 -4 5 27 687.693 684.272 18 -5 4 30-1000.38 1990.51 10 -5 4 36-180.006 359.909 19 -5 4 36 662.800 944.437 18 0 -5 -31 822.997 989.842 21 0 -5 -28 346.639 451.325 21 0 -5 -25 368.251 465.749 21 0 -5 -22 193.343 642.752 21 5 0 -22 634.105 677.008 12 5 0 -19-85.6062 125.049 1 5 0 -16 11196.0 1648.50 6 5 0 -16 10483.8 1376.39 1 5 0 -13 1653.18 891.918 6 5 0 -13 733.679 620.971 1 5 0 -10 5518.87 1090.26 6 5 0 -10 4726.00 933.892 1 5 0 -7-57.8170 72.6386 6 5 0 -7-110.982 253.792 1 5 0 -4 14874.4 1898.53 23 5 0 -4 13223.4 1467.28 1 5 0 -1 1765.19 2025.98 23 5 0 -1 168.195 389.333 1 5 0 2 273472. 7143.84 6 5 0 2 275137. 6821.00 1 5 0 5-170.359 304.623 6 5 0 5-307.835 273.959 12 5 0 5-15.6440 1562.35 23 5 0 5 11.2954 199.118 3 5 0 5-191.150 394.461 1 5 0 8 113.044 232.435 12 5 0 8 149.712 288.621 6 5 0 8 143.094 125.094 10 5 0 11 144.411 208.938 6 -5 5 11-239.461 806.234 10 5 0 11 13.4946 235.427 10 -5 5 11-522.335 552.304 20 5 0 11 234.184 179.725 19 -5 5 11 217.344 212.614 18 -5 5 11 86.2923 346.421 19 5 0 14 8891.01 1912.94 10 -5 5 14 12198.8 1967.17 20 5 0 14 11740.7 1543.74 19 -5 5 14 11212.9 2711.02 23 -5 5 14 9864.39 1545.96 18 -5 5 14 10204.6 1688.57 19 -5 5 14 10408.1 1332.85 17 5 0 17-349.518 1034.34 10 -5 5 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432.909 17 -7 -2 7 1371.93 628.916 17 -9 2 10-156.314 535.624 10 -7 -2 10 709.508 800.099 10 -9 2 10 2653.54 2191.85 4 -7 -2 10 1783.11 1891.85 4 -9 2 10-534.060 555.041 19 -9 2 10-711.324 851.693 18 -7 -2 10-370.961 579.713 18 -9 2 10 150.380 167.275 17 -9 2 13 105.541 307.266 4 -7 -2 13 916.523 1556.25 4 -9 2 13 408.541 522.137 10 -7 -2 13-265.096 268.405 10 -9 2 13 838.813 189.502 18 -9 2 13 292.439 78.0808 17 -7 -2 13 732.605 639.635 18 -9 2 16 550.487 943.937 10 -7 -2 16 874.322 837.956 10 -7 -2 16 3229.27 2501.81 4 -9 2 16-953.363 1013.08 4 -9 2 16 513.573 508.719 19 -9 2 16 710.587 465.935 18 -9 2 16 2064.86 1587.49 17 -7 -2 16-436.763 439.598 18 -9 2 19 214.211 655.895 10 -9 2 19-1618.56 2293.41 4 -9 2 19-195.873 490.381 19 -9 2 19-424.642 337.601 18 -9 2 22-241.001 279.172 10 -9 2 25 20.8372 431.594 10 2 7 25 1796.55 4814.69 23 -9 2 28 247.768 1373.13 10 -9 2 31-1555.33 2734.68 10 -9 2 31 2329.02 1411.71 19 -9 2 31-90.7146 669.411 18 9 -6 -36-4331.09 1781.82 21 9 -6 -33 366.041 774.485 21 9 -6 -30 43.9291 470.021 21 9 -6 -27 370.025 686.962 21 9 -6 -24 769.475 1000.05 21 9 -6 -21-925.561 982.601 3 9 -6 -21 168.209 563.023 21 9 -6 -18 2164.14 1418.97 3 9 -6 -18 1031.96 980.844 21 9 -6 -15 1198.94 768.405 3 9 -6 -15 148.155 364.100 21 -9 3 -15 301.614 434.431 17 -6 -3 -12-131.478 237.479 4 -9 3 -12-555.782 429.490 17 -6 -3 -9 1699.71 908.226 4 -9 3 -9 1753.06 230.069 17 -6 -3 -6 268.451 156.632 4 -9 3 -6-103.227 39.9978 17 -6 -3 -3 16708.2 2908.73 4 -6 -3 -3 13583.6 1843.37 17 -9 3 -3 15602.4 2258.50 17 -9 3 0-89.1993 135.615 17 -9 3 0 5.58034 293.817 19 -9 3 0 405.801 306.615 18 -9 3 3 580.277 188.674 20 -9 3 3 1039.94 535.458 19 -9 3 3 428.812 519.241 17 -9 3 3 763.268 455.109 18 -9 3 6 463.084 454.694 10 -9 3 6 421.470 403.381 20 -9 3 6 142.495 492.041 19 -9 3 6-141.171 284.785 17 -9 3 6 53.0355 195.065 18 -9 3 9 2847.69 1010.54 19 -9 3 9 1143.98 933.311 20 -9 3 9 1703.70 818.189 18 -9 3 9 216.168 307.574 17 -9 3 12 9262.90 1965.67 10 -9 3 12 8039.95 1553.21 20 -9 3 12 7173.16 1594.56 19 -9 3 12 8296.30 1417.44 17 -9 3 12 10473.5 1751.27 18 -9 3 15 1971.77 1021.08 10 -9 3 15 2871.28 1030.72 19 -9 3 15 3387.05 904.936 18 -9 3 18 2094.62 1218.33 10 3 6 18 557.595 618.498 1 3 6 18 2342.82 2324.68 23 3 6 18 250.194 136.185 20 3 6 18 1052.50 607.393 19 3 6 18 681.690 401.146 18 -9 3 18 620.880 666.990 18 -9 3 21-594.697 1103.45 10 -9 3 21-609.112 571.693 19 -9 3 24 736.570 1532.07 10 3 6 24 553.551 709.118 19 -9 3 27-923.976 1730.47 10 3 6 27 440.972 315.340 19 -9 3 33-20.3533 709.482 19 -9 3 36 3817.29 3271.87 10 9 -5 -34 178.499 569.870 21 9 -5 -28 1146.15 1535.57 3 9 -5 -25-76.9388 360.251 21 9 -5 -22-603.842 531.215 21 9 -5 -19 1064.16 816.455 21 -5 -4 -13 112.254 325.359 4 9 -5 -10 1736.12 1098.38 21 9 -5 -7 4696.70 1607.74 3 -9 4 2 781.185 344.947 4 -9 4 2 699.132 364.824 17 -9 4 5 10262.2 1482.16 19 -9 4 5 7992.52 1234.57 20 -9 4 5 8725.29 1766.36 17 -9 4 5 10794.7 1583.23 18 -9 4 8 4575.27 1610.73 17 -9 4 11 2713.13 1013.05 10 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5 16 682.563 329.482 17 5 4 16 839.053 384.484 18 5 4 19 357.158 545.920 6 -9 5 19 301.464 626.875 10 -9 5 19 577.838 2173.34 4 -9 5 19 802.005 907.679 19 5 4 19 2856.08 2708.70 23 -9 5 19-386.795 929.315 20 -9 5 19-570.910 690.799 18 5 4 19-116.342 79.9958 18 -9 5 22 1377.29 1123.89 10 -9 5 22 451.305 120.822 19 5 4 22 953.531 708.499 19 -9 5 22-346.818 531.750 18 -9 5 25-164.138 1510.51 10 -9 5 25 3.17552 341.463 19 -9 5 25-396.112 541.180 18 -9 5 28 25.0739 671.010 19 -9 5 28-18.8586 508.040 18 9 -3 -36-198.787 838.832 21 9 -3 -33 941.389 1217.54 21 9 -3 -27 141.500 373.789 21 9 -3 -27-1308.76 1138.19 3 9 -3 -24 197.062 747.809 21 9 -3 -24 163.807 579.533 3 9 -3 -21 113.760 567.507 12 9 -3 -21-218.120 166.571 21 9 -3 -21 940.988 718.784 3 9 -3 -18 925.364 728.935 21 9 -3 -18-197.654 234.812 3 9 -3 -15 1748.40 1112.32 21 9 -3 -15 3276.29 997.070 3 9 -3 -12 5795.99 1407.49 21 9 -3 -12 8416.56 1847.54 1 9 -3 -12 7827.87 1685.89 3 9 -3 -9 1619.28 1458.51 1 9 -3 -9 687.891 870.403 3 9 -3 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397.479 1 8 2 0-279.641 635.912 1 10 -2 0 64.5748 170.470 3 10 -2 3-123.041 286.965 6 8 2 3-1479.11 2249.40 23 8 2 3 437.960 436.097 1 10 -2 6-166.708 359.211 6 8 2 6 230.209 2751.96 23 8 2 6 404.213 539.996 1 10 -2 6-679.352 887.693 1 10 -2 9 710.347 142.316 10 8 2 9 888.854 130.489 1 8 2 12-140.600 47.8284 12 10 -2 12-33.7119 215.375 10 8 2 12 342.760 409.677 6 8 2 12 1765.51 4334.14 23 8 2 12 467.074 524.597 1 8 2 15 59.8585 489.673 6 10 -2 15-428.451 423.719 10 8 2 15-41.2633 16.9601 19 8 2 15-234.641 248.426 1 10 -2 18 215.351 698.628 10 8 2 18 589.280 874.697 6 10 -1 -28-237.468 372.201 21 10 -1 -28 690.153 1487.17 3 10 -1 -25 680.714 650.353 21 10 -1 -25-299.809 108.095 3 10 -1 -22-596.239 761.785 12 9 1 -19 1469.66 539.476 1 10 -1 -19 759.647 762.525 1 10 -1 -19 1223.30 1130.93 12 10 -1 -16 358.639 600.382 1 9 1 -16 166.599 59.1795 1 10 -1 -16-28.9865 789.713 6 9 1 -16 1846.43 748.283 6 10 -1 -16 1148.67 670.567 12 10 -1 -13 1266.17 878.563 6 9 1 -13 2159.75 912.873 1 10 -1 -13 2391.32 1004.17 1 10 -1 -10 764.142 563.753 6 9 1 -10 1437.73 1034.80 6 9 1 -10 2641.46 1663.94 23 10 -1 -10 150.285 747.144 1 9 1 -10 471.215 549.175 1 10 -1 -7-1081.32 1059.10 6 9 1 -7-759.498 1327.38 23 9 1 -7 570.713 302.314 1 10 -1 -7-1332.13 1169.09 1 10 -1 -4 2786.57 1212.15 6 9 1 -4 3376.02 1146.07 1 10 -1 -4 2988.16 1100.91 1 9 1 -4 2695.84 2684.51 23 10 -1 -4 2882.18 733.394 21 10 -1 -1 4268.23 837.320 6 10 -1 -1 3460.89 722.836 1 9 1 -1 4325.55 1016.19 1 10 -1 -1 4802.51 804.706 21 9 1 -1 3164.23 558.279 23 10 -1 -1 5019.10 1187.24 12 10 -1 2 1381.31 521.560 12 10 -1 2 273.279 819.235 6 9 1 2-32.1480 3323.37 23 10 -1 2 1242.08 442.539 1 9 1 2 1016.35 433.281 1 10 -1 2 1091.63 360.561 3 10 -1 5 1545.54 1343.18 6 9 1 5 2091.44 1168.79 6 10 -1 5 1319.86 940.606 12 10 -1 5 1090.78 986.568 1 9 1 5 259.854 438.670 1 9 1 8 173.293 378.576 6 10 -1 8 574.346 711.875 6 10 -1 8 237.037 270.470 12 9 1 8 17.6567 766.351 1 9 1 8 555.756 142.465 3 9 1 8 801.964 297.107 12 10 -1 11 2534.84 1151.53 6 9 1 11 1937.50 753.963 6 9 1 11 2095.11 801.968 1 9 1 14 1054.75 1004.45 6 9 1 14 1005.17 867.624 1 9 1 17 139.266 64.0565 6 10 -1 17 160.875 399.521 10 10 0 -23-2313.85 1017.46 12 10 0 -20 2301.70 1434.07 1 10 0 -17 304.474 650.234 6 10 0 -17-38.0021 407.333 1 10 0 -14 6402.33 1635.49 6 10 0 -14 6374.99 1469.86 1 10 0 -11-597.779 281.940 6 10 0 -11-304.622 546.436 1 10 0 -8 2312.20 1032.84 6 10 0 -8 2561.81 1003.57 1 10 0 -5 192.751 401.479 6 10 0 -5 634.736 468.098 1 10 0 -2 4460.08 1849.72 6 10 0 -2 3607.22 1425.93 1 10 0 1 1292.87 1289.76 6 10 0 1 468.525 434.844 1 10 0 1-141.864 57.5267 21 10 0 4 2963.95 1418.22 1 10 0 4 2060.06 1416.92 6 10 0 4 410.631 854.773 12 10 0 7 330.270 675.131 1 10 0 7-89.3741 785.063 6 10 0 7-241.304 149.323 12 10 0 10 6159.90 1674.64 1 10 0 10 5873.44 1928.32 6 10 0 13 1122.17 1024.58 6 10 0 16 320.511 651.424 6 -11 0 -17-620.248 555.701 17 -11 0 -14 5669.74 1278.17 17 -11 0 -11 791.097 410.745 4 -11 0 -8 7279.18 1511.50 17 -11 0 -5 325.045 799.685 4 -11 0 -5 1231.95 713.150 17 -11 0 -2-706.509 819.593 4 -11 0 -2 126.705 48.7006 18 -11 0 1-22.0240 1905.93 4 -11 0 1-270.832 307.164 10 -11 0 4 7082.39 1327.89 10 -11 0 4 7120.21 1296.02 19 -11 0 4 6570.49 1441.90 17 -11 0 7 219.692 590.982 10 -11 0 7-390.815 357.664 17 -11 0 10 3169.72 1259.77 10 -11 0 10 1944.49 771.426 17 -11 0 13-159.004 53.5393 10 -11 0 16 13734.4 6354.09 4 -11 0 19-215.123 1078.58 10 -11 0 19-458.495 764.796 19 -11 0 19 393.660 1200.84 4 -11 0 22 2940.40 3615.34 4 -11 0 22 93.6658 1023.69 10 -11 0 25 727.122 2297.71 4 -11 0 25-1793.34 1985.12 10 -11 0 25 84.4526 977.323 18 -11 1 -15 1635.20 741.578 17 -10 -1 -15 1527.05 670.326 17 -11 1 -12 2793.53 865.953 17 -10 -1 -12 4091.45 1087.32 17 -11 1 -9 4082.00 1480.64 4 -11 1 -9 3452.80 894.129 17 -10 -1 -9 3614.14 898.065 17 -10 -1 -6-700.787 846.300 4 -11 1 -6 453.550 405.360 17 -10 -1 -6 280.384 382.194 17 -10 -1 -3-236.929 244.197 10 -11 1 -3-480.676 819.638 17 -10 -1 -3-468.238 668.864 17 -11 1 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147.174 10 -11 1 15 1148.73 704.837 10 -11 1 15 122.836 297.922 17 -10 -1 18 130.713 77.3059 10 -11 1 18-812.434 630.648 10 -11 1 21 980.829 1285.33 4 -10 -1 21-105.880 548.229 4 -10 -1 21 3.40723 509.496 10 -11 1 21-128.375 604.019 10 -10 -1 21 946.360 962.674 18 -11 1 24 374.170 824.971 10 -11 1 24 281.831 676.042 19 -11 1 24 1320.88 2790.03 4 -11 1 27 665.946 546.974 10 -11 1 30 721.735 1685.11 10 -11 2 -16 339.970 463.378 17 -9 -2 -16-223.783 300.821 17 -11 2 -13 2326.77 830.269 17 -9 -2 -10 441.820 252.996 4 -11 2 -10-32.9637 294.081 17 -9 -2 -10 359.263 248.045 17 -11 2 -7 4201.23 1174.03 17 -9 -2 -7 2612.14 821.594 17 -11 2 -7 3399.77 408.839 18 -11 2 -4 1783.72 313.603 18 -11 2 -4 1388.95 405.465 17 -9 -2 -4 1853.45 477.717 17 -9 -2 -1 10970.8 1466.63 10 -9 -2 -1 7657.61 2964.65 4 -11 2 -1 8945.40 1090.57 19 -11 2 -1 10868.4 853.374 20 -9 -2 -1 10183.3 1839.78 17 -11 2 -1 11298.5 2215.05 17 -11 2 -1 10660.0 1378.32 18 -11 2 2 2069.67 847.875 10 -9 -2 2 2834.69 961.156 10 -9 -2 2 3632.63 2697.82 4 -11 2 2 3948.89 956.388 19 -9 -2 2 2024.92 1052.83 17 -11 2 2 2774.26 1233.05 17 -11 2 2 2589.35 928.927 18 -9 -2 5 8559.07 1920.70 10 -9 -2 5 10225.9 4562.29 4 -11 2 5 5366.43 1866.04 4 -11 2 5 6315.68 1144.30 19 -11 2 5 6926.50 980.545 18 -11 2 5 7297.57 1484.22 17 -9 -2 8 1875.83 1621.94 4 -11 2 8 585.090 446.545 4 -11 2 8 1412.21 873.328 10 -9 -2 8 626.095 334.991 10 -9 -2 8 575.910 656.936 17 -11 2 8 1365.86 884.357 18 -11 2 8 618.888 479.418 17 -9 -2 11-311.643 471.224 10 -11 2 11 679.562 960.643 10 -9 -2 11-267.036 760.848 4 -11 2 11-36.4959 174.760 19 -9 -2 11-223.281 448.883 18 -11 2 11-582.989 580.940 18 -9 -2 14 544.352 528.814 10 -11 2 14 768.967 539.980 10 -9 -2 14 1579.64 824.145 4 -11 2 14 688.468 1350.14 4 -11 2 14 501.641 521.109 19 -11 2 14 1183.35 654.328 17 -11 2 14 20.8564 388.673 18 -11 2 17-941.917 821.283 10 -11 2 17 2432.62 3504.07 4 -11 2 17-68.6367 400.691 19 -11 2 17 459.192 536.427 17 -11 2 17 880.345 452.491 18 -11 2 20-389.289 868.760 10 -11 2 20 2243.93 2285.12 4 -11 2 23 341.869 645.488 10 -11 2 26 1327.38 1152.26 10 -11 2 29 734.092 885.210 10 -11 2 29 145.299 544.325 19 -11 2 32-228.784 233.049 18 -11 3 -17 309.920 531.499 17 -11 3 -14 3145.69 978.496 17 -8 -3 -11 964.613 569.380 4 -11 3 -11 845.918 418.429 17 -8 -3 -8 6198.88 1397.88 4 -8 -3 -8 5924.15 1301.11 17 -11 3 -8 6737.69 1581.04 17 -11 3 -5 510.845 368.945 18 -11 3 -5 404.732 465.431 17 -8 -3 -2-401.127 453.036 4 -11 3 -2 167.847 438.035 18 -11 3 -2-165.875 459.871 17 -8 -3 -2-333.481 346.433 17 -11 3 -2 37.1391 356.168 19 -8 -3 1-969.855 1262.92 4 -11 3 1 190.458 139.172 20 -11 3 1 300.052 300.700 19 -11 3 1-181.966 471.025 17 -11 3 1 472.473 627.750 18 -8 -3 1-336.985 402.220 17 -11 3 4 2783.90 982.937 10 -11 3 4 2014.10 973.647 19 -11 3 4 3988.78 953.778 20 -11 3 4 3381.42 1580.47 17 -11 3 4 3945.64 1175.33 18 -11 3 7 2895.76 829.707 10 -11 3 7 1456.41 548.702 19 -11 3 7 1521.81 119.787 20 -11 3 7 1937.59 363.751 18 -11 3 7 3594.10 995.568 17 -11 3 10 3811.54 1100.36 20 -11 3 10 3964.32 1151.58 19 -11 3 10 4107.13 979.620 18 -11 3 10 3169.02 963.364 17 -11 3 13-200.214 669.878 10 -11 3 13 734.788 312.436 19 -11 3 13 998.871 599.535 18 -11 3 16 364.839 576.523 10 -11 3 16 130.590 164.787 19 -11 3 16 953.568 512.784 17 -11 3 16-441.403 500.093 18 -11 3 19 44.7073 1019.88 10 -11 3 19 288.905 480.447 19 -11 3 19 171.207 739.005 17 -11 3 19 238.574 663.660 18 -11 3 22 625.342 952.946 10 -11 3 22 3430.55 1281.86 18 -11 3 25 391.894 975.325 10 -11 3 31 390.588 156.170 19 -11 3 34 158.084 76.8636 10 -11 3 34 51.7640 794.035 18 11 -7 -33-432.927 309.820 21 11 -7 -30 490.894 896.532 21 11 -7 -27 57.2188 582.989 21 11 -7 -24 189.734 329.607 21 11 -7 -21 880.106 651.292 21 11 -7 -18 1895.03 1122.83 21 -7 -4 -12 518.781 574.209 4 -7 -4 -9 3158.34 1159.48 4 -11 4 -3-398.271 417.548 17 -11 4 0 2543.32 1408.63 4 -11 4 0 3064.03 914.773 17 -11 4 0 4691.44 1030.52 18 -11 4 3-100.230 71.6920 20 -11 4 3 106.778 199.214 18 -11 4 3 607.787 423.520 19 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3 11 -6 -19 731.001 765.160 21 11 -6 -16 979.500 1506.70 3 11 -6 -16 430.216 559.398 21 11 -6 -13-251.758 805.284 3 -6 -5 -13 766.163 723.172 4 11 -6 -13 444.304 501.048 21 11 -6 -10 2411.42 1225.76 3 -11 5 5 4244.84 3268.67 4 -11 5 5 2872.70 1510.19 17 -11 5 5 4683.00 1329.56 18 -11 5 5 4350.75 1282.10 19 -11 5 8-34.5385 63.6110 20 -11 5 8-298.315 822.976 17 -11 5 8-127.789 509.395 18 -11 5 8-337.557 370.560 19 -11 5 11 360.966 181.234 19 -11 5 11 1045.07 613.326 20 -11 5 11 248.703 316.192 17 -11 5 11 1019.85 637.518 18 -11 5 14 341.167 590.834 19 -11 5 14-249.952 350.666 20 -11 5 14 999.271 654.669 18 -11 5 14 281.933 404.882 17 5 6 17 270.647 541.419 1 5 6 17-375.246 316.228 19 -11 5 17 24.0292 599.380 19 5 6 17-1588.42 2987.60 23 -11 5 17 152.154 331.965 20 5 6 17 542.271 503.870 20 -11 5 17-314.278 62.4586 18 5 6 17 1.06640 147.248 18 -11 5 17-312.521 616.123 17 -11 5 20 407.014 693.230 10 5 6 20 939.578 661.165 19 -11 5 20 1227.91 854.916 19 5 6 20-302.713 581.751 20 5 6 20-537.867 2839.00 23 -11 5 20 418.689 601.397 18 -11 5 20 351.107 482.900 17 -11 5 23 1967.95 1630.01 10 -11 5 23 7355.48 4991.56 4 -11 5 23-631.658 953.962 19 5 6 23 1333.32 4118.40 23 -11 5 23 2010.67 703.197 18 -11 5 26 2502.31 3398.75 4 -11 5 26-467.582 633.406 19 -11 5 26 231.659 601.980 18 11 -5 -35 1160.52 1343.45 21 11 -5 -32 411.600 762.557 3 11 -5 -29 437.241 512.565 3 11 -5 -23 1409.45 988.285 21 11 -5 -20-616.418 720.224 21 11 -5 -11 714.523 681.921 21 11 -5 -5 1953.80 1246.81 3 6 5 10 2250.01 2900.85 23 -11 6 10 2348.54 821.590 18 -11 6 10 1241.76 727.975 19 -11 6 13-669.293 623.632 10 6 5 13 21.4402 325.367 1 -11 6 13-1055.08 1847.95 4 -11 6 13 472.370 568.532 20 6 5 13 1394.08 680.057 23 6 5 13 150.746 313.965 20 -11 6 13-62.3223 472.350 19 -11 6 13-559.596 595.745 18 6 5 13 67.4423 150.371 18 -11 6 13-501.383 627.674 17 6 5 13 103.007 285.563 19 -11 6 16-1661.95 2484.90 4 6 5 16 707.814 606.150 1 6 5 16 239.314 440.853 19 -11 6 16-314.332 703.353 19 6 5 16-116.983 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1465.89 1091.66 17 -22 1 13-353.534 1076.36 17 -22 2 -12-250.572 423.067 17 -22 2 -9 1267.57 1031.46 17 -22 2 -6-1239.94 948.346 17 -20 -2 -6-983.957 960.183 17 -22 2 -3 2151.03 1515.68 17 -20 -2 -3 594.198 73.0400 17 -20 -2 0 2507.05 2367.47 4 -22 2 0-186.508 218.317 17 -20 -2 0 721.459 1132.78 17 -22 2 3-978.862 890.965 17 -22 2 6-1031.48 868.490 17 -22 2 9-254.166 639.889 17 -22 2 15 1113.05 1258.26 17 -22 3 -10 81.2948 522.529 17 -22 3 -7 563.698 481.313 17 -22 3 -4-381.269 1083.58 4 -22 3 -4-998.077 931.360 17 -22 3 -1 246.695 670.934 17 -22 3 2-927.789 659.083 17 -22 3 5-387.237 387.428 17 -22 3 8 753.885 1091.06 17 -22 3 11-406.687 1033.35 17 -22 3 14-78.0798 485.812 17 -22 3 20-182.989 1327.12 18 -22 4 1 78.1183 1509.07 4 -22 4 7 2341.91 1520.30 17 -22 4 10-204.398 501.155 17 -22 4 13 485.756 456.203 17 -22 4 16-918.512 845.361 17 -22 4 22-299.211 910.488 10 -22 5 0 207.185 679.719 17 -22 5 3 567.642 1369.87 4 -22 5 3-710.221 1060.53 17 -22 5 6 518.475 979.489 4 -22 5 12-403.148 1082.03 17 -22 5 15 11.3260 163.014 17 -22 6 8 2120.07 2438.54 4 -22 6 8 444.005 364.895 17 -22 6 11-6266.90 3648.90 4 -22 6 14-321.813 512.872 17 -22 6 14 67.9287 761.385 18 -22 6 17-104.909 1327.30 4 -22 6 17 127.517 594.653 17 -22 6 20 2911.03 2455.11 4 -22 6 23 5877.37 6224.27 4 22 -6 -23 95.8162 823.517 3 22 -6 -20 1648.52 2130.66 3 22 -6 -17-223.921 1044.97 3 22 -6 -14-1204.89 994.967 3 22 -6 -11-394.956 821.564 3 22 -6 -5-932.947 929.738 12 22 -5 -9 468.136 295.626 3 22 -5 -6-222.100 2174.94 3 22 -4 -22-121.690 210.632 21 22 -4 -19 1250.11 1242.31 21 22 -4 -13-3764.53 2025.80 12 22 -4 -10-765.086 906.034 12 22 -4 -4-13.5362 757.329 3 22 -3 -20 1378.05 1781.64 12 22 -3 -17 2975.41 2145.11 12 22 -3 -14 850.045 959.170 12 22 -3 -11 3139.79 1679.18 12 22 -3 -8 1817.42 1666.57 12 22 -3 -5 320.793 1868.34 12 22 -3 -2-474.684 1264.58 3 22 -3 -2 1246.62 783.283 12 19 3 7-3135.47 1814.17 1 19 3 7 432.630 2315.82 6 19 3 10 46.3016 1007.32 1 19 3 10 13.6812 123.954 6 19 3 13 308.028 612.902 6 19 3 16-155.709 2333.42 6 22 -2 -21 3233.45 2842.15 3 22 -2 -18 714.366 2104.30 3 22 -2 -15-2781.20 1866.44 1 22 -2 -15-1022.10 1353.46 3 22 -2 -12 963.469 1516.66 3 22 -2 -12 278.789 582.550 1 22 -2 -9-1473.93 1421.70 1 22 -2 -9-16.8317 1089.05 3 22 -2 -6 556.344 1602.04 1 22 -2 -6-1.08866 599.156 6 20 2 -3 423.418 618.321 1 22 -2 -3-441.308 2225.95 1 22 -2 -3-635.731 2146.31 6 20 2 -3 163.576 1278.42 12 20 2 0 290.851 600.052 1 22 -2 0 265.664 660.315 6 22 -2 0-59.7587 135.275 1 20 2 0-569.918 836.236 12 22 -2 0 192.023 684.854 12 20 2 0 265.532 778.829 6 20 2 3 237.873 2086.03 1 20 2 3 78.0295 288.615 6 20 2 3-2846.31 1540.76 12 22 -2 3 231.814 1693.63 12 20 2 6 56.1288 1257.98 1 20 2 6-1441.33 1760.08 6 20 2 9-998.313 710.374 6 22 -2 9-444.482 1880.94 12 20 2 12 954.361 2425.51 1 20 2 12 129.344 1575.84 6 20 2 15 656.456 4219.04 6 20 2 18 1955.66 3801.63 6 22 -1 -16 581.828 906.298 3 22 -1 -13-376.993 1073.94 3 22 -1 -10 205.182 1258.41 3 22 -1 -10 44.0183 702.537 6 22 -1 -7 586.625 1249.46 3 21 1 -7 605.614 723.373 1 22 -1 -7 807.333 1901.59 6 21 1 -7-964.897 844.478 12 21 1 -4-1620.31 1210.72 3 21 1 -4-661.558 1251.96 1 22 -1 -4 575.568 1637.20 3 21 1 -4 469.374 1042.58 6 21 1 -4 1829.32 1811.06 12 22 -1 -4-1804.42 1167.56 6 21 1 -1 815.608 805.270 3 21 1 -1 899.403 1482.76 1 21 1 -1 145.920 1148.44 6 21 1 -1 1554.35 1324.26 12 22 -1 -1-3383.94 2112.66 6 21 1 2 809.747 964.988 1 22 -1 2-1013.51 1146.03 1 22 -1 2 1969.80 2853.85 6 21 1 2 175.464 1383.95 6 21 1 2 64.0041 1333.74 12 22 -1 5-350.390 763.444 1 22 -1 5 265.413 1296.88 6 21 1 5-151.536 1394.29 6 22 -1 5-261.016 982.714 12 22 -1 8-3117.43 2176.95 6 21 1 8-198.946 1322.48 6 21 1 11-3232.20 2142.24 1 21 1 11-770.699 1570.81 6 22 -1 11 176.621 1609.11 12 21 1 14-578.047 740.773 6 22 0 -11 786.154 828.779 3 22 0 -11 1445.35 1621.90 1 22 0 -11-742.838 1594.79 12 22 0 -8 956.840 1420.66 3 22 0 -8-515.786 1625.44 1 22 0 -8 123.807 1523.30 6 22 0 -8 2859.47 1527.73 12 22 0 -5-106.425 3695.30 3 22 0 -5 1376.52 3803.91 1 22 0 -5 2717.01 4781.24 6 22 0 -2 137.796 1622.77 3 22 0 -2-801.241 1741.30 6 22 0 1 174.312 1110.15 6 22 0 4 32.4527 333.086 1 22 0 4 66.8587 2128.05 6 22 0 7 840.255 1569.11 1 22 0 7-821.369 1390.89 6 22 0 7 331.960 1811.28 12 22 0 10 93.0055 1311.04 6 -23 0 -14 34.4954 555.977 17 -23 0 4 2267.86 1712.98 17 -23 0 7 390.826 713.380 17 -22 -1 -12-737.347 708.119 17 -23 1 -12 164.145 765.752 17 -22 -1 -9-2834.13 1785.04 17 -23 1 -9-750.550 1035.36 17 -22 -1 -6 794.095 856.248 17 -23 1 -6 696.865 984.416 17 -22 -1 -3 1457.55 1166.02 17 -23 1 -3 591.283 606.593 17 -22 -1 0 790.525 834.573 17 -23 1 0-1273.95 803.065 17 -22 -1 3-272.142 807.022 17 -23 1 3-852.381 202.260 17 -23 1 12-273.540 564.250 17 -23 2 -10 11903.0 2514.49 17 -23 2 -7-271.249 743.799 17 -23 2 -4 288.607 1967.74 4 -23 2 -4 465.163 346.905 17 -23 2 -1-1063.82 849.164 17 -23 2 2 1351.49 542.917 17 -23 2 5-25.2863 742.291 17 -23 2 8-196.592 710.197 17 -23 2 14-395.226 806.888 17 -23 3 -8 400.706 815.437 17 -23 3 -5-800.472 1070.03 17 -23 3 -2 1773.68 1906.08 4 -23 3 -2 772.144 1070.49 17 -23 3 1-101.890 847.568 17 -23 3 4 1831.75 1295.51 17 -23 3 7 1320.34 1055.35 17 -23 3 10 784.456 1203.28 17 -23 3 13 1054.71 1287.06 17 -23 3 16-52.2385 434.559 18 -23 3 19 101.237 1309.84 18 -23 4 0 3351.01 2259.61 4 -23 4 3-478.706 1612.96 4 -23 4 3 110.427 388.014 17 -23 4 6 548.606 352.418 17 -23 4 9-625.950 360.385 17 -23 4 12 1125.23 1088.57 17 -23 4 15 149.621 128.531 17 -23 5 -1 1553.84 517.380 17 -23 5 2-341.868 694.565 17 -23 5 5 3528.11 3438.50 4 -23 5 8 2357.47 3208.65 4 -23 5 8-942.438 401.484 17 -23 5 11-1161.57 1254.72 17 -23 5 14-135.478 774.066 17 -23 5 17 39.1755 757.219 17 -23 6 10 4870.27 4244.68 4 -23 6 13 819.750 1461.42 4 -23 6 13-600.531 1213.84 17 -23 6 16-1614.66 4632.31 4 -23 6 19-544.087 3145.51 4 -23 6 22 3804.53 3756.82 4 23 -6 -22 3530.94 3674.02 3 23 -6 -19 164.011 1414.54 3 23 -6 -16-2099.91 2345.11 3 23 -6 -16-2231.19 1538.76 12 23 -6 -13-31.6029 1649.21 3 23 -6 -7-3992.65 3041.87 12 23 -5 -11 1080.09 1797.36 3 23 -5 -8 724.065 1594.99 3 23 -4 -6-1891.38 2144.96 3 23 -4 3 1132.15 1602.29 12 23 -3 -19-569.954 842.883 12 23 -3 -16 46.5982 1616.57 12 23 -3 -13-1395.63 1855.96 12 23 -3 -10 3632.24 2538.52 12 23 -3 -7-251.680 812.750 12 23 -3 -4 1188.15 1862.15 12 23 -3 -1 76.7136 1519.36 3 20 3 11-303.522 1383.29 6 20 3 14-262.247 2181.43 6 20 3 17-366.317 1726.84 6 23 -2 -17 210.184 763.338 3 23 -2 -14 1826.98 1892.13 3 23 -2 -11-1354.78 2275.75 1 23 -2 -11 652.459 1270.81 3 23 -2 -8 1462.80 1311.25 1 23 -2 -5-987.587 755.939 1 23 -2 -2 791.330 1925.02 1 23 -2 -2-1975.88 1512.62 12 21 2 1 97.0002 1744.37 1 23 -2 1-645.003 1607.72 3 21 2 1 581.558 1110.59 12 23 -2 1 2952.44 2071.75 12 21 2 4 3134.47 3134.53 1 21 2 4-88.3753 1166.12 6 21 2 4 1530.83 1883.22 12 21 2 7 1197.55 1052.08 1 21 2 7 1252.34 2607.09 6 21 2 10 244.176 1727.29 6 21 2 13-650.433 1679.99 1 21 2 13-328.618 2679.66 6 21 2 16-114.090 1870.95 6 23 -1 -15 1261.39 1098.53 3 23 -1 -12-255.591 979.086 3 23 -1 -12 1996.90 1970.79 1 23 -1 -9-870.753 1022.38 3 23 -1 -9 1652.56 2288.50 6 23 -1 -6-638.268 1400.96 3 22 1 -6-18.9914 1136.66 1 23 -1 -6 843.202 2388.28 6 22 1 -6 1403.54 1633.61 12 23 -1 -3 264.597 1223.26 1 22 1 -3 2255.51 2042.54 1 22 1 -3 299.557 1843.25 6 22 1 -3-3055.17 1675.70 12 23 -1 -3 309.447 2585.31 6 22 1 0-180.524 1147.36 1 23 -1 0 657.707 2849.33 1 23 -1 0 1591.60 437.125 6 22 1 0 290.668 1174.05 6 23 -1 3 92.2139 1734.42 1 23 -1 3 1355.29 1437.82 6 22 1 3 1224.79 2087.83 6 23 -1 3 1101.61 2622.76 12 22 1 6-69.6504 1418.56 6 22 1 9-448.543 1865.41 1 22 1 9-972.928 1207.03 6 22 1 9 303.627 1931.71 12 22 1 12 1788.30 2393.73 6 23 0 -7 542.276 1442.32 3 23 0 -4 6034.95 2213.22 3 23 0 -4-1191.64 2880.43 6 23 0 -1 383.112 3005.75 6 23 0 2 1411.17 2682.86 1 23 0 2-641.700 1984.04 6 23 0 5 2235.95 4388.79 1 23 0 5-2757.95 2056.74 6 23 0 5 464.616 1599.32 12 23 0 8 730.871 536.535 6 -24 0 -12-822.946 903.661 17 -24 0 -9-792.543 801.730 17 -24 0 0 1244.42 649.463 17 -24 0 3 1911.70 1389.09 17 -24 0 6 644.225 550.874 17 -23 -1 -7-1253.05 892.140 17 -24 1 -7 1795.34 1376.25 17 -23 -1 -4-269.946 827.638 17 -24 1 -4 1944.13 1472.81 17 -23 -1 -1 132.738 736.167 17 -24 1 -1 914.311 1012.55 17 -24 1 8-117.605 382.493 17 -24 1 11 494.508 757.057 17 -24 2 -11-2391.91 1557.64 17 -24 2 -8 147.623 130.504 17 -24 2 -5-2018.57 1490.47 17 -24 2 -2-52.7188 2778.39 4 -24 2 -2 368.790 992.508 17 -24 2 1 526.749 594.352 17 -24 2 4-1046.46 786.174 17 -24 2 7 134.678 1011.08 17 -24 2 13 2367.80 1675.36 17 -24 3 -9-870.436 359.558 17 -24 3 -6-499.736 542.198 17 -24 3 -3-891.552 766.692 17 -24 3 0 317.879 2521.74 4 -24 3 0-8.12745 171.115 17 -24 3 3-792.579 922.006 17 -24 3 6-279.569 583.375 17 -24 3 9 595.806 780.128 17 -24 3 12 397.339 1166.60 17 -24 4 -4-390.124 286.359 17 -24 4 -1-927.288 907.925 17 -24 4 2-3773.31 2315.68 4 -24 4 2-384.119 572.197 17 -24 4 5 271.460 427.576 17 -24 4 8 1202.34 1358.84 17 -24 4 11 140.299 706.161 17 -24 4 14-271.775 661.515 17 -24 5 4 1304.39 1119.45 4 -24 5 7 12568.4 5560.32 4 -24 5 7 797.698 1278.34 17 -24 5 10 426.965 1251.87 4 -24 5 10 1101.55 284.237 17 -24 5 13 123.824 159.448 17 -24 5 16-255.846 800.841 17 -24 5 19-15485.4 6979.62 4 -24 6 12 3013.12 2057.81 4 -24 6 15-327.739 951.775 4 -24 6 18 2254.96 4567.48 4 24 -6 -18 913.764 2268.61 3 24 -6 -12-836.119 1323.91 12 24 -6 -9-1437.23 2470.36 12 24 -5 -19-1440.05 2457.18 3 24 -5 -16 1007.17 1793.70 3 24 -5 -13-27.2408 1225.84 3 24 -5 -10-509.233 991.857 3 24 -4 -8-571.187 212.051 3 24 -4 -5-476.775 1219.43 3 24 -3 -15 1744.41 1610.84 12 24 -3 -12 3532.71 3108.46 12 24 -3 -9-1451.24 1847.39 12 24 -3 -6 232.091 469.151 12 24 -3 -3 1223.85 674.225 3 24 -2 -16-507.940 1323.25 12 24 -2 -13 654.489 823.153 12 24 -2 -7-110.500 1045.30 12 24 -2 -4 118.572 862.250 12 24 -2 -1 1952.73 1542.68 3 24 -2 -1 585.801 672.038 12 22 2 5-1147.14 1427.37 1 22 2 5 938.013 2586.31 6 22 2 8 2240.27 839.219 6 22 2 11-1908.66 2140.47 6 22 2 14-641.111 3603.75 6 24 -1 -11 1083.45 420.517 3 24 -1 -11-805.256 2072.01 1 24 -1 -8 3904.52 2418.03 1 24 -1 -8 97.1446 1862.36 6 24 -1 -5-994.642 1310.37 6 24 -1 -5-227.954 464.693 1 24 -1 -2 1142.32 1356.42 1 23 1 -2-585.028 1784.38 1 24 -1 -2 2387.19 3572.42 6 24 -1 1-165.673 2668.87 6 24 -1 1 1498.12 1983.54 1 23 1 1-1268.38 2045.96 6 24 -1 1 717.646 2001.43 12 23 1 4-249.334 1832.11 6 23 1 7-1247.53 2842.44 1 23 1 7-2774.53 2068.63 6 23 1 7 467.135 2403.22 12 23 1 10-122.277 454.812 6 24 0 -3 1391.17 2207.37 6 24 0 0-108.062 771.084 1 24 0 0-631.536 822.830 6 24 0 3-1680.65 2714.39 1 24 0 3 458.593 1039.58 12 24 0 3 810.841 1697.86 6 24 0 6-3587.96 2481.08 6 -25 0 -4 2297.19 1645.22 17 -25 0 -1 18.5999 573.541 17 -25 0 2 1603.81 811.065 17 -25 1 7 1378.83 1099.10 17 -25 2 -9 368.823 829.417 17 -25 2 -6-1101.35 925.257 17 -25 2 -3 2744.06 2688.26 4 -25 2 -3 810.810 1067.74 17 -25 2 0-999.195 1150.41 17 -25 2 3-2594.18 1571.36 17 -25 2 12 1002.44 1465.82 17 -25 3 -7-392.676 718.026 17 -25 3 -4 415.995 823.741 17 -25 3 -1-3854.31 3285.38 4 -25 3 -1-72.7609 423.105 17 -25 3 2 1240.10 1474.54 4 -25 3 2-780.479 1335.50 17 -25 3 5-234.551 653.946 17 -25 3 8 1045.11 858.815 17 -25 4 -2-435.912 573.051 17 -25 4 1 628.365 717.424 17 -25 4 4 6401.44 3541.65 4 -25 4 4-1240.39 942.593 17 -25 4 7 1207.52 1355.26 17 -25 4 10 584.700 894.729 17 -25 4 13 486.322 692.943 17 -25 5 3 497.967 1114.71 17 -25 5 6-519.596 1298.85 4 -25 5 6 1295.38 1220.51 17 -25 5 9-384.451 3126.99 4 -25 5 9 470.515 812.906 17 -25 5 12 3895.94 5432.12 4 -25 5 12 1345.59 755.416 17 -25 5 15 489.613 4445.53 4 -25 5 15 1281.79 1109.99 17 -25 6 14 3048.17 5027.51 4 -25 6 17-3487.38 3335.48 4 25 -5 -15 898.752 3620.31 3 25 -5 -12-169.572 2815.58 3 25 -5 -3 1032.01 767.872 12 25 -4 -13 1514.89 626.856 3 25 -4 -10-2213.85 2874.90 3 25 -4 -7-207.962 1062.33 3 25 -3 -5 74.3769 1528.32 3 25 -3 4-233.891 1506.82 12 25 -2 -12 827.813 1432.67 12 25 -2 -9-1064.78 693.470 12 25 -2 -6 491.172 344.686 12 25 -2 -3 60.2784 293.264 3 25 -2 -3 2024.89 2136.97 12 23 2 12-1113.34 1075.51 6 25 -1 -10 62.4208 725.042 1 25 -1 -7 325.874 2262.59 1 25 -1 -4-122.836 462.820 1 25 -1 -4 1400.60 775.359 12 25 -1 -1 959.542 1852.56 12 24 1 2 781.440 1868.45 6 24 1 5 166.653 3302.21 1 24 1 5-2957.30 2156.30 6 24 1 8-2604.82 2120.49 6 25 0 -5-113.999 1177.38 1 25 0 -2 1018.91 2420.10 1 25 0 -2-740.580 2104.29 6 25 0 1 1008.83 2040.17 1 25 0 1 261.390 1388.11 6 25 0 1-729.170 2246.75 12 25 0 4 8.59937 1448.89 6 25 0 4 822.262 3056.22 12 -26 2 -4 1732.97 1696.86 17 -26 2 -1 5201.63 4869.07 4 -26 2 -1-257.524 685.029 17 -26 3 -5 1033.44 1186.54 17 -26 3 -2 65.1583 446.766 17 -26 3 1 3822.85 2508.35 4 -26 3 1 1006.60 1173.81 17 -26 3 4-7566.67 4271.93 4 -26 3 4 429.762 456.838 17 -26 3 7 1052.19 939.693 17 -26 4 0 1072.68 862.667 17 -26 4 3 6017.65 4670.00 4 -26 4 3-1774.10 1006.00 17 -26 4 6-1682.55 2618.32 4 -26 4 6-1539.28 1096.12 17 -26 4 9-471.683 3602.32 4 -26 4 9 1980.88 1480.86 17 -26 5 8-3480.06 3049.06 4 -26 5 8-360.272 229.331 17 -26 5 11-75.3277 2068.33 4 -26 5 11 1010.88 1094.82 17 26 -5 -5-13.4276 1992.34 12 26 -4 -9-581.913 2315.33 3 26 -3 -7-857.091 2096.48 3 26 -2 -5-1729.59 909.591 3 -27 4 2 1286.97 1193.99 17 27 -4 -2-1523.45 420.889 12 0 0 0 0.00 0.00 0 TITL et1_ethanol_0_24GPa in R3c REM R3c (#161 in standard setting) CELL 0.71073 24.061505 24.061505 31.258807 90.0000 90.0000 120.0000 ZERR 27.00 0.008997 0.008997 0.008160 0.0000 0.0000 0.0000 LATT -3 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -y,-x, z+1/2 SYMM -x+y, y, z+1/2 SYMM x, x-y, z+1/2 SFAC C H N O UNIT 783.00 567.00 27.00 27.00 SIZE 0.09 0.12 0.34 TREF HKLF 4 END ; _shelx_hkl_checksum 21109 _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 - Detector area scaling - B-factor correction ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' 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 C3 C -0.001(3) 0.3660(17) 0.1246(16) 0.079(8) Uani 1 1 d D U . . . C2 C 0.031(2) 0.4121(15) 0.0938(16) 0.078(11) Uani 1 1 d D U . . . H2 H 0.055213 0.405321 0.073310 0.094 Uiso 1 1 calc R U . . . C1 C 0.0285(18) 0.4677(14) 0.0925(13) 0.085(12) Uani 1 1 d D U . . . N1 N 0.0020(18) 0.4813(13) 0.1266(13) 0.077(7) Uani 1 1 d D U . . . C1' C -0.0292(16) 0.4370(14) 0.1579(13) 0.071(11) Uani 1 1 d D U . . . C2' C -0.025(2) 0.3830(16) 0.1593(15) 0.069(10) Uani 1 1 d D U . . . H2' H -0.037363 0.357479 0.183748 0.083 Uiso 1 1 calc R U . . . C13' C -0.0536(13) 0.4358(14) 0.2343(13) 0.077(11) Uani 1 1 d G U . . . H13' H -0.022874 0.424127 0.240054 0.093 Uiso 1 1 calc R U . . . C8' C -0.0636(13) 0.4487(12) 0.1926(12) 0.076(11) Uani 1 1 d DG U . . . C9' C -0.1095(14) 0.4661(13) 0.1840(12) 0.085(11) Uani 1 1 d G U . . . H9' H -0.116221 0.474713 0.156100 0.101 Uiso 1 1 calc R U . . . C10' C -0.1454(12) 0.4708(13) 0.2173(14) 0.096(12) Uani 1 1 d G U . . . H10' H -0.176093 0.482456 0.211546 0.116 Uiso 1 1 calc R U . . . C11' C -0.1354(14) 0.4579(14) 0.2590(13) 0.104(13) Uani 1 1 d G U . . . H11' H -0.159356 0.461034 0.281246 0.125 Uiso 1 1 calc R U . . . C12' C -0.0895(16) 0.4405(16) 0.2676(12) 0.111(13) Uani 1 1 d G U . . . H12' H -0.082748 0.431869 0.295501 0.133 Uiso 1 1 calc R U . . . O1 O -0.0039(18) 0.7089(12) 0.1263(14) 0.116(8) Uani 1 1 d D . . . . C15' C -0.0300(11) 0.5538(9) 0.0934(12) 0.080(11) Uani 1 1 d DG U . . . H15' H -0.049953 0.524158 0.071574 0.096 Uiso 1 1 calc R U . . . C16' C -0.0313(12) 0.6109(10) 0.0935(12) 0.092(12) Uani 1 1 d DG U . . . H16' H -0.052203 0.619433 0.071620 0.111 Uiso 1 1 calc R U . . . C17 C -0.0014(14) 0.6552(9) 0.1262(13) 0.094(9) Uani 1 1 d G U . . . C16 C 0.0298(12) 0.6425(10) 0.1588(12) 0.090(12) Uani 1 1 d DG U . . . H16 H 0.049816 0.672142 0.180700 0.108 Uiso 1 1 calc R U . . . C15 C 0.0312(12) 0.5854(11) 0.1588(12) 0.079(11) Uani 1 1 d DG U . . . H15 H 0.052067 0.576868 0.180655 0.095 Uiso 1 1 calc R U . . . C14 C 0.0013(13) 0.5411(9) 0.1261(13) 0.060(6) Uani 1 1 d DG U . . . C8 C 0.0644(12) 0.5153(12) 0.0591(12) 0.061(10) Uani 1 1 d DG U . . . C13 C 0.0531(12) 0.4909(10) 0.0177(13) 0.098(14) Uani 1 1 d G U . . . H13 H 0.022341 0.448315 0.012721 0.118 Uiso 1 1 calc R U . . . C12 C 0.0879(14) 0.5303(14) -0.0163(12) 0.082(12) Uani 1 1 d G U . . . H12 H 0.080322 0.513997 -0.043995 0.098 Uiso 1 1 calc R U . . . C11 C 0.1339(13) 0.5940(12) -0.0089(13) 0.092(12) Uani 1 1 d G U . . . H11 H 0.157109 0.620333 -0.031629 0.111 Uiso 1 1 calc R U . . . C10 C 0.1451(11) 0.6184(10) 0.0325(14) 0.085(12) Uani 1 1 d G U . . . H10 H 0.175915 0.660991 0.037454 0.102 Uiso 1 1 calc R U . . . C9 C 0.1104(13) 0.5790(13) 0.0665(12) 0.082(13) Uani 1 1 d G U . . . H9 H 0.117935 0.595309 0.094172 0.099 Uiso 1 1 calc R U . . . C5 C 0.0517(16) 0.3043(10) 0.1056(12) 0.086(11) Uani 1 1 d G U . . . H5 H 0.082506 0.341002 0.091634 0.104 Uiso 1 1 calc R U . . . C4 C 0.001(2) 0.3045(11) 0.1264(13) 0.084(8) Uani 1 1 d DG U . . . C5' C -0.0453(15) 0.2496(16) 0.1472(11) 0.091(11) Uani 1 1 d G U . . . H5' H -0.079332 0.249794 0.161086 0.109 Uiso 1 1 calc R U . . . C6' C -0.0404(15) 0.1945(11) 0.1472(11) 0.100(11) Uani 1 1 d G U . . . H6' H -0.071159 0.157721 0.161108 0.120 Uiso 1 1 calc R U . . . C7 C 0.0106(19) 0.1942(11) 0.1264(13) 0.099(10) Uani 1 1 d G U . . . H7 H 0.013846 0.157288 0.126393 0.119 Uiso 1 1 calc R U . . . C6 C 0.0566(15) 0.2491(15) 0.1056(12) 0.100(11) Uani 1 1 d G U . . . H6 H 0.090679 0.248928 0.091656 0.120 Uiso 1 1 calc R U . . . O1E O -0.1271(18) 0.4095(18) 0.0728(16) 0.22(2) Uani 1 1 d D U . . . H1E H -0.111063 0.402362 0.051885 0.330 Uiso 1 1 calc DR U . . . C1E C -0.214(2) 0.429(3) 0.077(2) 0.20(3) Uani 1 1 d D U . . . H1EA H -0.181111 0.472554 0.072983 0.296 Uiso 1 1 calc R U . . . H1EB H -0.226028 0.421976 0.106896 0.296 Uiso 1 1 calc R U . . . H1EC H -0.250594 0.419301 0.060074 0.296 Uiso 1 1 calc R U . . . C3E C -0.144(2) 0.269(2) 0.041(2) 0.21(3) Uani 1 1 d D U . . . H3EA H -0.148733 0.267975 0.071662 0.247 Uiso 1 1 calc R U . . . H3EB H -0.122884 0.243900 0.034517 0.247 Uiso 1 1 calc R U . . . C2E C -0.1901(19) 0.388(2) 0.065(2) 0.18(2) Uani 1 1 d D U . . . H2EA H -0.214912 0.347391 0.080326 0.222 Uiso 1 1 calc R U . . . H2EB H -0.197964 0.378916 0.034983 0.222 Uiso 1 1 calc R U . . . O2E O -0.1020(17) 0.3310(14) 0.02923(2) 0.163(15) Uani 1 1 d D U . . . H2E H -0.089(4) 0.324(3) 0.0041(14) 0.244 Uiso 1 1 d D U . . . C4E C -0.204(2) 0.237(2) 0.023(2) 0.19(2) Uani 1 1 d D U . . . H4EA H -0.206230 0.262262 0.000348 0.291 Uiso 1 1 calc R U . . . H4EB H -0.234889 0.230404 0.044711 0.291 Uiso 1 1 calc R U . . . H4EC H -0.211865 0.196360 0.012309 0.291 Uiso 1 1 calc R U . . . C6E C 0.194(2) 0.588(2) 0.187(2) 0.19(3) Uani 1 1 d D U . . . H6EA H 0.228124 0.581490 0.176361 0.231 Uiso 1 1 calc R U . . . H6EB H 0.196019 0.587734 0.218075 0.231 Uiso 1 1 calc R U . . . O3E O 0.1376(19) 0.5379(17) 0.1748(14) 0.167(16) Uani 1 1 d D U . . . H3E H 0.135675 0.504472 0.182737 0.251 Uiso 1 1 calc DR U . . . C5E C 0.208(3) 0.650(2) 0.175(2) 0.23(3) Uani 1 1 d D U . . . H5EA H 0.253467 0.678849 0.177233 0.343 Uiso 1 1 calc R U . . . H5EB H 0.185372 0.663897 0.192678 0.343 Uiso 1 1 calc R U . . . H5EC H 0.195290 0.648708 0.145445 0.343 Uiso 1 1 calc R U . . . C8E C 0.121(2) 0.406(2) 0.2085(18) 0.15(2) Uani 1 1 d D U . . . H8EA H 0.124340 0.414846 0.177988 0.183 Uiso 1 1 calc R U . . . H8EB H 0.088464 0.361710 0.212482 0.183 Uiso 1 1 calc R U . . . C7E C 0.180(2) 0.413(2) 0.2218(19) 0.16(2) Uani 1 1 d D U . . . H7EA H 0.179552 0.408146 0.252291 0.240 Uiso 1 1 calc R U . . . H7EB H 0.214239 0.454354 0.213732 0.240 Uiso 1 1 calc R U . . . H7EC H 0.185963 0.380234 0.208437 0.240 Uiso 1 1 calc R U . . . O4E O 0.1015(18) 0.444(2) 0.2279(11) 0.21(2) Uani 1 1 d D . . . . H4E H 0.087(10) 0.436(4) 0.255(3) 0.319 Uiso 1 1 d D U . . . O2W O 0.333333 0.666667 0.062(2) 0.22(3) Uiso 1 3 d S . P . . O3W O 0.333333 0.666667 0.288(6) 0.39(5) Uiso 1 3 d S . P . . O1W O -0.302(4) 0.363(5) 0.175(3) 0.16(5) Uiso 0.3333 1 d . . P . . 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 C3 0.09(2) 0.08(3) 0.085(16) -0.015(19) -0.003(13) 0.05(2) C2 0.10(3) 0.06(3) 0.075(19) -0.026(18) -0.006(16) 0.04(2) C1 0.11(3) 0.08(2) 0.08(2) -0.01(2) -0.001(19) 0.06(2) N1 0.095(19) 0.08(2) 0.075(13) -0.016(19) -0.012(12) 0.05(2) C1' 0.09(3) 0.06(3) 0.07(2) -0.02(2) -0.01(2) 0.04(2) C2' 0.07(3) 0.07(3) 0.071(18) -0.003(19) -0.013(16) 0.04(2) C13' 0.10(3) 0.07(2) 0.060(16) -0.032(19) 0.007(17) 0.04(2) C8' 0.10(3) 0.04(2) 0.076(16) 0.002(19) 0.004(19) 0.026(19) C9' 0.08(3) 0.08(3) 0.073(18) -0.024(19) -0.001(17) 0.03(2) C10' 0.10(3) 0.08(3) 0.09(2) -0.04(2) 0.01(2) 0.02(2) C11' 0.10(3) 0.12(3) 0.084(17) -0.03(2) 0.02(2) 0.05(2) C12' 0.10(3) 0.15(3) 0.084(19) -0.03(2) 0.028(19) 0.06(2) O1 0.20(3) 0.12(3) 0.091(12) -0.02(2) -0.019(13) 0.14(3) C15' 0.09(3) 0.08(2) 0.08(2) 0.01(2) -0.008(16) 0.04(2) C16' 0.10(3) 0.08(3) 0.10(2) 0.01(2) -0.026(19) 0.05(2) C17 0.12(3) 0.08(3) 0.079(16) 0.02(2) 0.011(14) 0.04(3) C16 0.10(3) 0.07(2) 0.070(19) 0.01(2) 0.001(16) 0.02(2) C15 0.07(2) 0.08(3) 0.069(19) 0.01(2) 0.000(16) 0.02(2) C14 0.053(18) 0.08(2) 0.061(13) 0.01(2) 0.015(11) 0.05(2) C8 0.061(15) 0.060(14) 0.066(13) -0.006(11) 0.005(11) 0.034(10) C13 0.09(3) 0.09(3) 0.083(19) -0.021(16) 0.01(2) 0.02(2) C12 0.08(3) 0.12(3) 0.064(16) -0.001(19) 0.003(17) 0.06(2) C11 0.09(3) 0.10(3) 0.096(19) 0.014(19) 0.04(2) 0.06(2) C10 0.07(2) 0.07(2) 0.13(2) -0.011(16) 0.04(2) 0.035(18) C9 0.07(2) 0.07(2) 0.09(2) -0.034(16) 0.035(18) 0.025(18) C5 0.13(2) 0.08(2) 0.06(2) 0.00(2) 0.002(17) 0.06(2) C4 0.15(2) 0.07(2) 0.033(12) 0.00(2) 0.018(13) 0.05(2) C5' 0.15(3) 0.09(3) 0.05(2) 0.01(2) 0.018(17) 0.07(2) C6' 0.16(3) 0.08(2) 0.07(2) 0.00(2) 0.020(18) 0.07(2) C7 0.18(3) 0.08(2) 0.058(15) -0.003(19) 0.021(17) 0.08(2) C6 0.14(3) 0.11(3) 0.08(2) 0.02(2) 0.007(18) 0.08(2) O1E 0.10(2) 0.14(3) 0.40(6) -0.09(3) -0.01(3) 0.04(3) C1E 0.13(4) 0.13(5) 0.33(7) -0.07(5) 0.02(4) 0.07(4) C3E 0.11(4) 0.12(3) 0.29(6) -0.02(4) -0.03(4) -0.01(4) C2E 0.07(2) 0.07(4) 0.37(6) -0.06(4) 0.04(3) 0.00(3) O2E 0.16(4) 0.12(3) 0.16(3) -0.01(3) 0.00(3) 0.03(3) C4E 0.15(4) 0.16(4) 0.26(5) -0.10(4) -0.09(4) 0.07(3) C6E 0.17(4) 0.19(4) 0.22(5) -0.07(4) -0.07(4) 0.09(3) O3E 0.15(3) 0.17(3) 0.19(2) -0.02(2) -0.057(19) 0.083(19) C5E 0.27(6) 0.18(3) 0.15(4) -0.06(4) -0.13(4) 0.05(4) C8E 0.15(2) 0.15(2) 0.14(2) 0.005(13) -0.014(13) 0.063(16) C7E 0.15(3) 0.16(3) 0.18(3) 0.00(2) 0.00(2) 0.08(2) O4E 0.25(5) 0.25(4) 0.22(3) 0.16(3) 0.16(4) 0.18(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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 5 44 0.1691 -30 3 10 0.1027 -23 -1 -26 0.0794 13 -6 -41 0.0934 30 -4 -13 0.0968 24 1 24 0.1188 17 -34 2 0.0688 -17 34 -2 0.0688 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 C2 C3 C2' 117(2) . . ? C2 C3 C4 123(3) . . ? C2' C3 C4 119(3) . . ? C3 C2 H2 119.2 . . ? C1 C2 C3 122(3) . . ? C1 C2 H2 118.9 . . ? C2 C1 C8 119(3) . . ? N1 C1 C2 118(3) . . ? N1 C1 C8 122(2) . . ? C1 N1 C14 118.0(17) . . ? C1' N1 C1 121(2) . . ? C1' N1 C14 120.7(18) . . ? N1 C1' C8' 121(2) . . ? C2' C1' N1 120(3) . . ? C2' C1' C8' 119(3) . . ? C3 C2' H2' 119.8 . . ? C1' C2' C3 120(3) . . ? C1' C2' H2' 120.1 . . ? C8' C13' H13' 120.1 . . ? C8' C13' C12' 120.0 . . ? C12' C13' H13' 119.8 . . ? C13' C8' C1' 118(2) . . ? C13' C8' C9' 120.0 . . ? C9' C8' C1' 122(2) . . ? C8' C9' H9' 120.0 . . ? C8' C9' C10' 120.0 . . ? C10' C9' H9' 120.0 . . ? C9' C10' H10' 120.0 . . ? C11' C10' C9' 120.0 . . ? C11' C10' H10' 120.0 . . ? C10' C11' H11' 120.0 . . ? C12' C11' C10' 120.0 . . ? C12' C11' H11' 120.0 . . ? C13' C12' H12' 120.0 . . ? C11' C12' C13' 120.0 . . ? C11' C12' H12' 120.0 . . ? C16' C15' H15' 120.0 . . ? C16' C15' C14 120.0 . . ? C14 C15' H15' 120.0 . . ? C15' C16' H16' 120.0 . . ? C15' C16' C17 120.0 . . ? C17 C16' H16' 120.0 . . ? O1 C17 C16' 119.5(12) . . ? O1 C17 C16 120.4(12) . . ? C16' C17 C16 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C15' C14 N1 120(2) . . ? C15 C14 N1 120(2) . . ? C15 C14 C15' 120.0 . . ? C13 C8 C1 115(2) . . ? C13 C8 C9 120.0 . . ? C9 C8 C1 125(2) . . ? C8 C13 H13 120.0 . . ? C8 C13 C12 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C12 H12 120.0 . . ? C13 C12 C11 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C10 H10 120.0 . . ? C11 C10 C9 120.0 . . ? C9 C10 H10 120.0 . . ? C8 C9 H9 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C4 C5 H5 120.0 . . ? C4 C5 C6 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C4 C3 116(3) . . ? C5 C4 C5' 120.0 . . ? C5' C4 C3 124(3) . . ? C4 C5' H5' 120.0 . . ? C6' C5' C4 120.0 . . ? C6' C5' H5' 120.0 . . ? C5' C6' H6' 120.0 . . ? C5' C6' C7 120.0 . . ? C7 C6' H6' 120.0 . . ? C6' C7 H7 120.0 . . ? C6 C7 C6' 120.0 . . ? C6 C7 H7 120.0 . . ? C5 C6 H6 120.0 . . ? C7 C6 C5 120.0 . . ? C7 C6 H6 120.0 . . ? C2E O1E H1E 109.6 . . ? H1EA C1E H1EB 109.4 . . ? H1EA C1E H1EC 109.5 . . ? H1EB C1E H1EC 109.5 . . ? C2E C1E H1EA 110.3 . . ? C2E C1E H1EB 108.7 . . ? C2E C1E H1EC 109.4 . . ? H3EA C3E H3EB 107.0 . . ? O2E C3E H3EA 107.6 . . ? O2E C3E H3EB 106.3 . . ? O2E C3E C4E 119(3) . . ? C4E C3E H3EA 108.3 . . ? C4E C3E H3EB 107.5 . . ? O1E C2E C1E 117(3) . . ? O1E C2E H2EA 107.5 . . ? O1E C2E H2EB 108.1 . . ? C1E C2E H2EA 109.0 . . ? C1E C2E H2EB 107.7 . . ? H2EA C2E H2EB 107.3 . . ? C3E O2E H2E 100(5) . . ? C3E C4E H4EA 110.4 . . ? C3E C4E H4EB 108.9 . . ? C3E C4E H4EC 109.3 . . ? H4EA C4E H4EB 109.4 . . ? H4EA C4E H4EC 109.4 . . ? H4EB C4E H4EC 109.4 . . ? H6EA C6E H6EB 107.2 . . ? O3E C6E H6EA 108.2 . . ? O3E C6E H6EB 107.6 . . ? O3E C6E C5E 118(3) . . ? C5E C6E H6EA 106.8 . . ? C5E C6E H6EB 108.3 . . ? C6E O3E H3E 109.2 . . ? C6E C5E H5EA 110.2 . . ? C6E C5E H5EB 108.6 . . ? C6E C5E H5EC 109.9 . . ? H5EA C5E H5EB 109.5 . . ? H5EA C5E H5EC 109.4 . . ? H5EB C5E H5EC 109.3 . . ? H8EA C8E H8EB 107.2 . . ? C7E C8E H8EA 108.6 . . ? C7E C8E H8EB 107.9 . . ? O4E C8E H8EA 107.5 . . ? O4E C8E H8EB 107.8 . . ? O4E C8E C7E 117(3) . . ? C8E C7E H7EA 110.9 . . ? C8E C7E H7EB 109.8 . . ? C8E C7E H7EC 110.0 . . ? H7EA C7E H7EB 108.8 . . ? H7EA C7E H7EC 108.6 . . ? H7EB C7E H7EC 108.7 . . ? C8E O4E H4E 121(10) . . ? O1W O1W O1W 60.00(2) 2_565 3_455 ? 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 C3 C2 1.38(2) . ? C3 C2' 1.38(2) . ? C3 C4 1.50(2) . ? C2 H2 0.9300 . ? C2 C1 1.37(2) . ? C1 N1 1.37(2) . ? C1 C8 1.47(2) . ? N1 C1' 1.36(2) . ? N1 C14 1.45(2) . ? C1' C2' 1.36(2) . ? C1' C8' 1.47(2) . ? C2' H2' 0.9300 . ? C13' H13' 0.9300 . ? C13' C8' 1.3900 . ? C13' C12' 1.3900 . ? C8' C9' 1.3900 . ? C9' H9' 0.9300 . ? C9' C10' 1.3900 . ? C10' H10' 0.9300 . ? C10' C11' 1.3900 . ? C11' H11' 0.9300 . ? C11' C12' 1.3900 . ? C12' H12' 0.9300 . ? O1 C17 1.322(19) . ? C15' H15' 0.9300 . ? C15' C16' 1.3900 . ? C15' C14 1.3900 . ? C16' H16' 0.9300 . ? C16' C17 1.3900 . ? C17 C16 1.3900 . ? C16 H16 0.9300 . ? C16 C15 1.3900 . ? C15 H15 0.9300 . ? C15 C14 1.3900 . ? C8 C13 1.3900 . ? C8 C9 1.3900 . ? C13 H13 0.9300 . ? C13 C12 1.3900 . ? C12 H12 0.9300 . ? C12 C11 1.3900 . ? C11 H11 0.9300 . ? C11 C10 1.3900 . ? C10 H10 0.9300 . ? C10 C9 1.3900 . ? C9 H9 0.9300 . ? C5 H5 0.9300 . ? C5 C4 1.3900 . ? C5 C6 1.3900 . ? C4 C5' 1.3900 . ? C5' H5' 0.9300 . ? C5' C6' 1.3900 . ? C6' H6' 0.9300 . ? C6' C7 1.3900 . ? C7 H7 0.9300 . ? C7 C6 1.3900 . ? C6 H6 0.9300 . ? O1E H1E 0.8200 . ? O1E C2E 1.36(3) . ? C1E H1EA 0.9600 . ? C1E H1EB 0.9600 . ? C1E H1EC 0.9600 . ? C1E C2E 1.41(3) . ? C3E H3EA 0.9700 . ? C3E H3EB 0.9700 . ? C3E O2E 1.37(3) . ? C3E C4E 1.37(3) . ? C2E H2EA 0.9700 . ? C2E H2EB 0.9700 . ? O2E H2E 0.8900(16) . ? C4E H4EA 0.9606 . ? C4E H4EB 0.9605 . ? C4E H4EC 0.9606 . ? C6E H6EA 0.9700 . ? C6E H6EB 0.9700 . ? C6E O3E 1.35(3) . ? C6E C5E 1.40(3) . ? O3E H3E 0.8200 . ? C5E H5EA 0.9609 . ? C5E H5EB 0.9608 . ? C5E H5EC 0.9609 . ? C8E H8EA 0.9700 . ? C8E H8EB 0.9700 . ? C8E C7E 1.40(3) . ? C8E O4E 1.36(3) . ? C7E H7EA 0.9674 . ? C7E H7EB 0.9666 . ? C7E H7EC 0.9668 . ? O4E H4E 0.890(4) . ? O1W O1W 1.27(14) 2_565 ? O1W O1W 1.27(14) 3_455 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 C2 C1 N1 11(7) . . . . ? C3 C2 C1 C8 179(4) . . . . ? C3 C4 C5' C6' 180(3) . . . . ? C2 C3 C2' C1' 15(8) . . . . ? C2 C3 C4 C5 21(6) . . . . ? C2 C3 C4 C5' -159(4) . . . . ? C2 C1 N1 C1' -9(7) . . . . ? C2 C1 N1 C14 178(4) . . . . ? C2 C1 C8 C13 52(4) . . . . ? C2 C1 C8 C9 -123(3) . . . . ? C1 N1 C1' C2' 12(7) . . . . ? C1 N1 C1' C8' -174(3) . . . . ? C1 N1 C14 C15' 59(4) . . . . ? C1 N1 C14 C15 -122(3) . . . . ? C1 C8 C13 C12 -175(3) . . . . ? C1 C8 C9 C10 175(3) . . . . ? N1 C1 C8 C13 -140(3) . . . . ? N1 C1 C8 C9 45(5) . . . . ? N1 C1' C2' C3 -14(6) . . . . ? N1 C1' C8' C13' -133(3) . . . . ? N1 C1' C8' C9' 53(4) . . . . ? C1' N1 C14 C15' -113(3) . . . . ? C1' N1 C14 C15 66(4) . . . . ? C1' C8' C9' C10' 174(2) . . . . ? C2' C3 C2 C1 -13(8) . . . . ? C2' C3 C4 C5 -146(4) . . . . ? C2' C3 C4 C5' 34(6) . . . . ? C2' C1' C8' C13' 42(4) . . . . ? C2' C1' C8' C9' -132(3) . . . . ? C13' C8' C9' C10' 0.0 . . . . ? C8' C1' C2' C3 171(4) . . . . ? C8' C13' C12' C11' 0.0 . . . . ? C8' C9' C10' C11' 0.0 . . . . ? C9' C10' C11' C12' 0.0 . . . . ? C10' C11' C12' C13' 0.0 . . . . ? C12' C13' C8' C1' -174(2) . . . . ? C12' C13' C8' C9' 0.0 . . . . ? O1 C17 C16 C15 179(2) . . . . ? C15' C16' C17 O1 -179(2) . . . . ? C15' C16' C17 C16 0.0 . . . . ? C16' C15' C14 N1 179(2) . . . . ? C16' C15' C14 C15 0.0 . . . . ? C16' C17 C16 C15 0.0 . . . . ? C17 C16 C15 C14 0.0 . . . . ? C16 C15 C14 N1 -179(2) . . . . ? C16 C15 C14 C15' 0.0 . . . . ? C14 N1 C1' C2' -176(3) . . . . ? C14 N1 C1' C8' -1(6) . . . . ? C14 C15' C16' C17 0.0 . . . . ? C8 C1 N1 C1' -178(3) . . . . ? C8 C1 N1 C14 9(6) . . . . ? C8 C13 C12 C11 0.0 . . . . ? C13 C8 C9 C10 0.0 . . . . ? C13 C12 C11 C10 0.0 . . . . ? C12 C11 C10 C9 0.0 . . . . ? C11 C10 C9 C8 0.0 . . . . ? C9 C8 C13 C12 0.0 . . . . ? C5 C4 C5' C6' 0.0 . . . . ? C4 C3 C2 C1 179(4) . . . . ? C4 C3 C2' C1' -177(4) . . . . ? C4 C5 C6 C7 0.0 . . . . ? C4 C5' C6' C7 0.0 . . . . ? C5' C6' C7 C6 0.0 . . . . ? C6' C7 C6 C5 0.0 . . . . ? C6 C5 C4 C3 -180(3) . . . . ? C6 C5 C4 C5' 0.0 . . . . ?