#------------------------------------------------------------------------------ #$Date: 2024-07-27 03:50:06 +0300 (Sat, 27 Jul 2024) $ #$Revision: 293561 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249115.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249115 loop_ _publ_author_name 'Hoser, Anna A.' 'Zwolenik, Aleksandra' 'Makal, Anna Maria' _publ_section_title ; On the importance of low-frequency modes in predicting pressure-induced phase transitions ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/D4CP02368D _journal_year 2024 _chemical_formula_moiety 'C20 H14 O2' _chemical_formula_sum 'C20 H14 O2' _chemical_formula_weight 286.31 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-01-25 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb for OlexSys, GUI svn.r6869) ; _audit_update_record ; 2024-02-13 deposited with the CCDC. 2024-07-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.993(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.2009(4) _cell_length_b 7.3090(3) _cell_length_c 10.0763(5) _cell_measurement_reflns_used 2218 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 71.4490 _cell_measurement_theta_min 7.0800 _cell_volume 669.30(5) _computing_cell_refinement 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_data_collection 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_data_reduction 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 5.2195 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 56.00 109.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 -125.0000 0.0000 53 #__ type_ start__ end____ width___ exp.time_ 2 omega 84.00 110.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 -111.0000 0.0000 26 #__ type_ start__ end____ width___ exp.time_ 3 omega 58.00 147.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 -77.0000 -90.0000 89 #__ type_ start__ end____ width___ exp.time_ 4 omega 70.00 175.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 37.0000 30.0000 105 #__ type_ start__ end____ width___ exp.time_ 5 omega 116.00 176.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -90.0000 60 #__ type_ start__ end____ width___ exp.time_ 6 omega 118.00 143.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 54.9624 125.0000 -30.0000 25 #__ type_ start__ end____ width___ exp.time_ 7 omega 101.00 176.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -60.0000 75 #__ type_ start__ end____ width___ exp.time_ 8 omega 106.00 146.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 60.0000 40 #__ type_ start__ end____ width___ exp.time_ 9 omega 106.00 155.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -30.0000 49 #__ type_ start__ end____ width___ exp.time_ 10 omega 103.00 129.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 111.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 11 omega 80.00 115.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 178.0000 -30.0000 35 #__ type_ start__ end____ width___ exp.time_ 12 omega 65.00 166.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9249 37.0000 120.0000 101 #__ type_ start__ end____ width___ exp.time_ 13 omega 80.00 142.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 109.9 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_unetI/netI 0.0172 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 3928 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.613 _diffrn_reflns_theta_min 6.059 _exptl_absorpt_coefficient_mu 0.722 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_correction_T_min 0.909 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.' _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.421 _exptl_crystal_description prism _exptl_crystal_F_000 300 _exptl_crystal_size_max 0.348 _exptl_crystal_size_mid 0.199 _exptl_crystal_size_min 0.0526 _refine_diff_density_max 0.284 _refine_diff_density_min -0.220 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1286 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0400 _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^)+(0.0607P)^2^+0.3044P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1081 _refine_ls_wR_factor_ref 0.1129 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1152 _reflns_number_total 1286 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2pAPa_100K in P2(1)/n REM Old TITL 500F7_CHCl3 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.110, Rweak 0.296, Alpha 0.015, Orientation as input REM Formula found by SHELXT: C10 O CELL 1.54184 9.2009 7.309 10.0763 90 98.993 90 ZERR 2 0.0004 0.0003 0.0005 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O UNIT 40 28 4 L.S. 10 PLAN 5 SIZE 0.0526 0.199 0.348 CONF BOND $H list 4 fmap 2 acta MORE -1 REM REM REM WGHT 0.060700 0.304400 FVAR 13.61714 O1 3 0.637014 0.340021 0.071102 11.00000 0.02024 0.02400 = 0.02041 -0.00329 0.00368 -0.00166 C17 1 0.734629 0.398496 0.155943 11.00000 0.01676 0.01323 = 0.01994 0.00060 0.00444 0.00192 C18 1 0.880572 0.454600 0.117646 11.00000 0.02029 0.02098 = 0.02087 0.00169 0.00788 -0.00013 AFIX 137 H18A 2 0.953350 0.363536 0.148164 11.00000 -1.50000 H18B 2 0.910322 0.569966 0.158693 11.00000 -1.50000 H18C 2 0.870786 0.465952 0.021743 11.00000 -1.50000 AFIX 0 C1 1 0.715555 0.415050 0.300777 11.00000 0.01644 0.01127 = 0.01815 -0.00022 0.00476 -0.00279 C2 1 0.578751 0.466055 0.338653 11.00000 0.01531 0.00973 = 0.01858 -0.00015 0.00428 -0.00188 C10 1 0.451971 0.519733 0.243511 11.00000 0.02064 0.01288 = 0.01645 0.00033 0.00115 -0.00207 AFIX 43 H10 2 0.457421 0.517513 0.152139 11.00000 -1.20000 AFIX 0 C11 1 0.673825 0.427129 0.715730 11.00000 0.01706 0.01648 = 0.01802 0.00105 -0.00077 -0.00074 AFIX 43 H11 2 0.752700 0.391395 0.779772 11.00000 -1.20000 AFIX 0 C12 1 0.690075 0.423879 0.576443 11.00000 0.01555 0.01135 = 0.01922 -0.00036 0.00329 -0.00097 C13 1 0.822465 0.373994 0.534362 11.00000 0.01413 0.01477 = 0.02029 0.00023 -0.00034 -0.00018 AFIX 43 H13 2 0.902754 0.340946 0.597786 11.00000 -1.20000 AFIX 0 C14 1 0.835074 0.373350 0.399677 11.00000 0.01375 0.01389 = 0.02296 -0.00070 0.00624 0.00010 AFIX 43 H14 2 0.925194 0.344498 0.374144 11.00000 -1.20000 AFIX 0 C15 1 0.567428 0.472453 0.478456 11.00000 0.01444 0.00996 = 0.01823 0.00052 0.00312 -0.00179 HKLF 4 REM 500f7_chcl3_a.res in P2(1)/n REM R1 = 0.0400 for 1152 Fo > 4sig(Fo) and 0.0445 for all 1286 data REM 101 parameters refined using 0 restraints END WGHT 0.0607 0.3044 REM Highest difference peak 0.284, deepest hole -0.220, 1-sigma level 0.047 Q1 1 0.6160 0.4936 0.7244 11.00000 0.05 0.28 Q2 1 0.6457 0.4340 0.3199 11.00000 0.05 0.23 Q3 1 0.5000 0.5000 0.5000 10.50000 0.05 0.21 Q4 1 0.5024 0.4756 0.2831 11.00000 0.05 0.19 Q5 1 0.5154 0.5270 0.2876 11.00000 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0400 for 1152 Fo > 4sig(Fo) and 0.0445 for all 4106 data REM 101 parameters refined using n/a restraints REM Highest difference peak 0.28, deepest hole -0.22 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0445 REM R1_gt = 0.0400 REM wR_ref = 0.1129 REM GOOF = 1.070 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 4106 REM Reflections_gt = 1152 REM Parameters = 101 REM Hole = -0.22 REM Peak = 0.28 REM Flack = n/a ; _cod_data_source_file d4cp02368d2.cif _cod_data_source_block 2pAPa_100K _cod_database_code 7249115 _shelxl_version_number 2013-2 _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 0.963 _shelx_estimated_absorpt_t_min 0.787 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C13(H13), C14(H14) 2.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.63701(10) 0.34002(14) 0.07110(9) 0.0215(3) Uani 1 1 d . . . . . C17 C 0.73463(14) 0.39850(18) 0.15594(13) 0.0165(3) Uani 1 1 d . . . . . C18 C 0.88057(15) 0.4546(2) 0.11765(14) 0.0202(3) Uani 1 1 d . . . . . H18A H 0.9534 0.3635 0.1482 0.030 Uiso 1 1 calc R U . . . H18B H 0.9103 0.5700 0.1587 0.030 Uiso 1 1 calc R U . . . H18C H 0.8708 0.4660 0.0217 0.030 Uiso 1 1 calc R U . . . C1 C 0.71555(14) 0.41505(17) 0.30078(13) 0.0151(3) Uani 1 1 d . . . . . C2 C 0.57875(14) 0.46606(17) 0.33865(13) 0.0144(3) Uani 1 1 d . . . . . C10 C 0.45197(15) 0.51973(18) 0.24351(13) 0.0168(3) Uani 1 1 d . . . . . H10 H 0.4574 0.5175 0.1521 0.020 Uiso 1 1 calc R U . . . C11 C 0.67383(15) 0.42713(18) 0.71573(13) 0.0176(3) Uani 1 1 d . . . . . H11 H 0.7527 0.3914 0.7798 0.021 Uiso 1 1 calc R U . . . C12 C 0.69007(14) 0.42388(17) 0.57644(13) 0.0153(3) Uani 1 1 d . . . . . C13 C 0.82247(14) 0.37399(18) 0.53436(14) 0.0167(3) Uani 1 1 d . . . . . H13 H 0.9028 0.3409 0.5978 0.020 Uiso 1 1 calc R U . . . C14 C 0.83507(14) 0.37335(18) 0.39968(14) 0.0165(3) Uani 1 1 d . . . . . H14 H 0.9252 0.3445 0.3741 0.020 Uiso 1 1 calc R U . . . C15 C 0.56743(14) 0.47245(17) 0.47846(13) 0.0141(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0202(5) 0.0240(6) 0.0204(5) -0.0033(4) 0.0037(4) -0.0017(4) C17 0.0168(7) 0.0132(6) 0.0199(7) 0.0006(5) 0.0044(5) 0.0019(5) C18 0.0203(7) 0.0210(7) 0.0209(7) 0.0017(5) 0.0079(5) -0.0001(5) C1 0.0164(7) 0.0113(6) 0.0181(7) -0.0002(5) 0.0048(5) -0.0028(5) C2 0.0153(7) 0.0097(6) 0.0186(7) -0.0001(5) 0.0043(5) -0.0019(5) C10 0.0206(7) 0.0129(6) 0.0165(6) 0.0003(5) 0.0012(5) -0.0021(5) C11 0.0171(7) 0.0165(7) 0.0180(7) 0.0010(5) -0.0008(5) -0.0007(5) C12 0.0156(6) 0.0113(6) 0.0192(7) -0.0004(5) 0.0033(5) -0.0010(5) C13 0.0141(6) 0.0148(7) 0.0203(7) 0.0002(5) -0.0003(5) -0.0002(5) C14 0.0137(6) 0.0139(6) 0.0230(7) -0.0007(5) 0.0062(5) 0.0001(5) C15 0.0144(6) 0.0100(6) 0.0182(7) 0.0005(5) 0.0031(5) -0.0018(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 -2 944.871 90.3602 21 0 0 3 -7.49534 74.1856 22 0 0 -3 -8.41901 54.1798 21 0 0 -4 14724 429.977 21 0 0 5 -0.48228 91.2715 22 0 0 6 25695.1 804.908 22 0 0 7 -79.5072 126.468 22 0 0 8 2813.92 354.984 8 0 0 8 2600.17 328.483 22 0 0 9 109.621 127.958 22 0 0 9 32.1096 166.629 8 0 0 10 923.547 212.453 16 0 0 10 380.333 157.665 8 0 0 11 39.238 123.327 8 0 -1 0 11.0619 24.7077 19 0 -1 1 266264 966.182 20 0 1 1 263477 1060.16 18 0 -1 -2 125839 886.745 18 0 1 2 125565 962.41 21 0 1 3 16704 418.703 21 0 -1 3 16331.2 437.435 22 0 1 3 16382 438.921 22 0 -1 4 113943 1328 22 0 1 4 112139 1317.56 22 0 -1 5 117779 1551.05 22 0 1 5 122736 1582.92 22 0 1 6 16097.4 656.602 22 0 -1 6 16841 664.332 22 0 -1 7 18894.6 774.434 22 0 1 7 18926.3 788.05 22 0 1 8 1436.4 264.687 22 0 1 8 1185.35 250.422 13 0 1 8 1668.58 319.269 17 0 -1 8 1002.1 218.005 22 0 1 8 1399.6 275.151 8 0 -1 8 1205.36 241.96 8 0 -1 9 1141.51 247.933 8 0 1 9 679.72 225.538 8 0 1 9 653.662 241.818 13 0 1 9 982.629 251.27 17 0 -1 10 2030.74 328.716 16 0 -1 10 1660.25 273.604 8 0 1 10 1916.86 322.785 8 0 -1 11 5316.87 421.673 16 0 1 11 4814.04 399.493 8 0 -1 11 4554.26 341.224 8 0 2 1 179583 1182.75 18 0 2 -1 182766 1357.87 25 0 2 1 179224 1363.07 25 0 2 1 181843 1427.74 22 0 2 2 113268 1068.06 25 0 2 2 111868 1194.34 22 0 2 -2 111614 1075.46 25 0 -2 2 112398 898.209 20 0 2 -3 159988 1274.67 25 0 2 3 158280 1227.6 25 0 2 3 162262 1511.31 21 0 -2 3 162865 1350.03 20 0 2 4 16127.7 560.521 22 0 -2 4 15978.8 543.751 22 0 2 5 102924 1558.6 22 0 -2 5 99796.2 1512.06 22 0 -2 6 9820.29 540.266 22 0 2 6 10391.9 556.508 22 0 2 7 64.1181 129.958 22 0 -2 7 123.898 120.689 22 0 -2 8 15306.5 767.869 22 0 2 8 14643.4 846.825 13 0 -2 8 14860.6 872.19 12 0 2 8 14913.4 851.03 17 0 2 8 14494 788.204 8 0 2 8 14500 771.473 22 0 -2 9 6284.95 575.818 12 0 2 9 6498.21 578.842 17 0 2 9 6222.37 524.917 8 0 2 9 5957.86 544.304 13 0 -2 10 661.027 200.076 12 0 2 10 521.917 223.542 17 0 2 10 485.026 180.015 8 0 -2 10 970.356 255.664 16 0 -2 11 430.047 152.823 16 0 2 11 583.12 176.762 8 0 3 0 189.392 90.1761 25 0 3 1 27472.8 675.455 25 0 -3 -1 26860.6 492.357 19 0 3 -1 28177.2 673.493 25 0 3 1 26748.6 708.199 22 0 3 1 27946.4 608.837 18 0 3 2 40707.6 895.344 22 0 3 -2 40316.6 810.684 25 0 3 2 41222.9 756.333 18 0 3 2 40609 812.43 25 0 3 3 1350.57 152.88 25 0 3 3 1357.29 195.986 22 0 3 -3 1294.9 157.341 25 0 3 4 36336.8 954.728 22 0 -3 4 33487.3 889.969 22 0 -3 5 14353.6 645.654 22 0 3 5 14404.7 652.493 22 0 3 6 -45.3539 136.516 22 0 -3 6 -32.6669 107.971 22 0 -3 7 967.046 212.869 22 0 3 7 989.023 339.953 4 0 3 7 995.857 206.442 8 0 -3 7 1371.22 290.342 12 0 3 7 1085 236.313 13 0 3 7 1225.17 245.468 22 0 -3 8 -11.2468 160.338 22 0 3 8 -131.915 135.889 8 0 3 8 50.7102 164.053 13 0 3 8 -182.948 201.207 17 0 -3 8 -167.851 161.112 12 0 3 8 -247.142 138.287 22 0 3 9 29242.8 1184.81 17 0 3 9 29372.3 1065.89 8 0 3 9 28648.6 1150.04 13 0 -3 9 30208.6 1170.61 12 0 -3 10 419.214 167.152 12 0 3 10 297.115 188.072 17 0 3 10 368.598 159.31 8 0 -3 10 148.544 153.693 16 0 3 11 2229.05 232.805 8 0 -3 11 1884.43 240.902 16 0 4 0 115694 1636.69 25 0 4 -1 109.75 107.822 25 0 4 1 34.5103 100.051 25 0 4 2 31308.9 941.352 22 0 4 2 31210.4 862.045 25 0 4 -2 32609 869.577 25 0 4 -3 637.18 148.06 25 0 4 3 759.675 145.828 25 0 4 4 31608.9 1039.76 22 0 -4 4 30454.5 958.364 22 0 4 5 124856 2164.53 22 0 -4 5 120265 2033.94 22 0 -4 6 9335.43 688.299 12 0 4 6 10343.7 832.367 4 0 -4 6 9469.73 606.112 22 0 4 6 9932.66 646.686 22 0 -4 7 22485.1 1091.73 12 0 4 7 23785.9 1050.91 13 0 4 7 23104 1304.28 4 0 4 7 24235.4 1038.84 22 0 -4 7 24409.4 1001.46 22 0 4 8 36334.7 1281.67 13 0 4 8 36542.5 1609.79 4 0 4 8 36517.6 1366.59 17 0 -4 8 36038.9 1329.82 12 0 4 9 17856 897.228 17 0 -4 9 14857.3 755.937 16 0 -4 9 17417.2 875.037 12 0 4 10 3935.94 377.308 17 0 -4 10 3297.71 321.094 16 0 5 0 2.30704 106.679 25 0 5 1 17259.3 731.876 25 0 5 -1 16982.7 723.534 25 0 5 2 1232.23 215.31 25 0 5 -2 1917.52 257.468 25 0 5 -3 56.0419 82.9809 25 0 5 3 166.835 105.733 25 0 5 4 356.254 229.553 22 0 -5 4 463.326 169.196 22 0 -5 5 2487.27 316.604 22 0 -5 5 1967.95 371.321 12 0 5 5 2594.19 353.843 22 0 5 5 2547.44 418.03 4 0 5 -5 2533.16 383.827 4 0 -5 6 40146.4 1428.31 12 0 5 6 39643.4 1667.55 4 0 5 -6 39845 1483.17 4 0 5 -7 95299.3 2236.19 4 0 -5 7 91487.9 2108.16 12 0 5 7 91714.5 2496.23 4 0 5 -8 55620.1 1607.96 4 0 5 8 53285.8 1546.86 17 0 5 9 13685.1 705.043 17 0 5 -9 13093.1 711.925 4 0 5 -10 2075.6 238.18 4 0 5 10 2896.53 273.986 17 0 6 0 4506.06 522.9 4 0 6 0 4389.41 417.547 25 0 6 1 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350.734 12 7 6 -4 26222.7 906.55 7 7 -6 -4 28926.9 1030.61 15 -7 6 4 27221.3 946.963 12 7 6 -3 8026.34 539.456 7 7 -6 -3 8034.34 595.31 15 7 6 -2 14763.6 746.805 7 7 -6 -2 14931.9 835.475 15 7 6 -1 19178.5 815.239 9 7 6 -1 19456.1 851.909 7 7 -6 -1 18607.2 916.055 15 7 -6 -1 20213.6 823.812 3 7 6 0 2708.99 335.233 7 7 -6 0 2826.85 374.338 15 7 6 0 2652.88 279.604 13 7 -6 0 3495.18 361.705 3 7 -6 1 230.636 157.827 3 7 -6 1 231.265 178.979 15 7 6 1 112.535 142.015 7 7 6 1 35.6421 120.721 13 7 6 2 8428.14 500.018 7 7 6 2 9364.61 474.602 13 7 -6 2 8909.11 503.171 3 7 -6 3 24.7835 101.522 3 7 6 3 111.363 88.6038 13 7 -7 -2 4132.7 327.086 15 -7 7 2 4238.81 299.763 12 7 -7 -1 399.61 139.44 15 -8 0 9 132.689 154.347 12 8 0 -9 -1.70401 118.395 14 8 0 -8 22712.3 908.142 14 -8 0 8 21571.6 915.18 12 -8 0 7 -251.694 176.792 12 8 0 -7 -7.55083 211.601 14 -8 0 6 1215.49 267.47 12 8 0 -6 623.983 237.667 14 8 0 -5 228.336 203.711 14 8 0 -4 55351.4 1629.26 14 8 0 -3 2.21578 90.4007 27 8 0 -3 114.945 166.258 14 8 0 -2 33671 1002.56 27 8 0 -2 30168 1252.5 15 8 0 -2 32642.8 1182.93 14 8 0 -1 -47.5643 189.231 2 8 0 -1 77.9461 214.285 15 8 0 0 50817.3 1669.08 2 8 0 0 51754.7 1655.02 15 8 0 0 52467.1 1598.5 5 8 0 1 488.368 205.826 1 8 0 1 552.544 212.822 2 8 0 1 223.604 146.31 5 8 0 2 29352.4 1234.48 2 8 0 2 29181 1220.35 15 8 0 3 -40.3268 145.958 2 8 0 4 27644.3 1139.67 2 8 0 4 28155.7 1061.93 15 8 0 5 184.809 157.309 2 8 0 6 839.298 210.403 2 8 0 7 -67.7653 78.5529 2 -8 -1 9 -42.648 122.963 12 -8 1 9 35.2995 131.092 12 8 1 -9 16.1014 93.8782 5 8 -1 -9 77.1803 141.231 14 -8 -1 8 -361.208 183.92 12 -8 1 8 -68.9698 157.413 12 8 1 -8 -25.8952 101.428 5 8 1 -8 186.803 174.693 14 8 -1 -8 23.8747 182.491 14 -8 1 7 797.843 232.008 12 8 1 -7 515.598 180.42 5 8 1 -7 651.641 251.215 14 8 -1 -7 705.397 286.268 14 -8 1 6 -28.1816 163.892 12 8 1 -6 79.1636 134.16 5 8 1 -6 244.83 227.359 14 8 -1 -6 224.544 229.361 14 -8 1 5 1142.79 277.077 12 8 1 -5 1776.88 307.853 5 8 1 -5 1887.8 355.376 14 8 -1 -5 1940.32 349.401 14 8 1 -4 581.62 210.33 5 8 1 -4 31.1241 170.312 14 8 -1 -4 168.682 190.706 14 8 1 -3 4631.15 383.011 27 8 -1 -3 5414.73 396.151 27 8 -1 -3 5474.28 573.532 15 8 1 -3 5133.28 500.499 14 8 -1 -3 5598.34 537.6 14 8 1 -3 5578.3 529.543 5 8 1 -2 5716.59 427.182 27 8 1 -2 5318.76 520.545 15 8 -1 -2 5352.35 569.972 15 8 1 -2 5223.9 460.275 14 8 -1 -2 6613.57 550.389 14 8 1 -2 5920.32 559.253 5 8 -1 -1 15395.7 895.251 2 8 1 -1 17278.9 923.756 15 8 -1 -1 16526.8 983.521 15 8 1 -1 17231.9 950.597 5 8 1 0 7096.02 633.063 2 8 1 0 7573.59 613.01 7 8 1 0 7626.08 636.711 15 8 -1 0 6277.71 625.282 15 8 1 0 7187.99 642.214 5 8 1 1 337185 4215.06 2 8 -1 1 335361 4153.98 2 8 1 1 332523 4091.34 7 8 1 1 336362 4064.47 15 8 -1 1 332108 4328.51 15 8 1 1 327190 4183.62 5 8 1 2 6244.5 584.162 2 8 -1 2 7720.86 653.445 2 8 1 2 5207.82 555.376 15 8 -1 2 6858.95 613.464 15 8 1 3 20329.9 988.64 2 8 -1 3 21572.3 1053.45 2 8 1 3 20024.9 952.896 15 8 -1 3 19995.3 976.543 15 8 1 4 1302.41 259.297 2 8 1 4 720.003 236.2 15 8 -1 4 1042.13 238.465 15 8 -1 4 1404.79 297.651 2 8 1 5 1378.2 253.717 2 8 -1 5 1312.37 278.147 2 8 -1 5 1278.33 219.514 3 8 -1 6 12040.8 552.151 3 8 1 6 12863 592.123 2 8 -1 6 12529.9 642.791 2 8 -1 7 32.2428 82.6829 2 8 2 -9 1725.11 218.176 5 -8 2 9 1209.3 211.831 12 8 -2 -9 1804.27 208.108 14 8 2 -8 6036.35 443.443 5 8 -2 -8 6020.98 470.303 14 -8 2 8 6742.58 498.652 12 8 2 -7 13526.1 730.442 5 8 2 -7 16173.5 807.239 14 8 -2 -7 14169 799.547 14 -8 2 7 14830.8 781.435 12 -8 2 6 1000.74 263.062 12 8 2 -6 1642.32 290.438 5 8 2 -6 1803.79 332.706 14 8 -2 -6 1764.42 337.003 14 8 2 -5 26284.3 1117.57 5 8 2 -5 26228.2 1093.72 14 -8 2 5 24363.7 1077.87 12 8 2 -4 49941.4 1499.48 14 -8 2 4 51619.5 1540.08 12 8 -2 -3 8498.88 722.459 15 8 2 -3 9214.93 644.646 14 8 2 -3 8411.47 661.2 5 8 2 -2 2431.02 390.535 5 8 2 -2 3172.41 399.766 15 8 -2 -2 2663.01 427.751 15 8 2 -2 2332.13 337.632 14 8 2 -1 -56.018 213.635 5 8 -2 -1 227.001 182.102 2 8 2 -1 236.554 209.628 15 8 -2 -1 428.907 268.026 15 8 2 -1 -458.356 204.714 7 8 -2 0 42713.3 1414.86 2 8 2 0 46213.7 1548.51 7 8 2 0 46306.1 1488.12 15 8 -2 0 46046.2 1683.5 15 8 2 0 47108.9 1633.78 5 8 2 1 84045.1 2012.58 2 8 -2 1 79919.6 1946.8 2 8 2 1 78900.3 2062.26 7 8 2 1 81890.7 1979.96 15 8 -2 1 85392.9 2230.21 15 8 2 1 81680.9 2163.25 5 8 2 2 2105.71 337.534 2 8 -2 2 2301.21 366.777 2 8 2 2 2281.29 387.521 15 8 -2 2 2256.24 396.976 15 8 2 3 14112 765.443 2 8 -2 3 15206.9 754.909 3 8 -2 3 15588.4 866.345 2 8 2 3 14869.7 813.613 15 8 -2 3 14288.6 826.682 15 8 2 3 14835.3 795.48 13 8 2 4 901.678 270.256 15 8 -2 4 1719.21 305.694 2 8 -2 4 2046.12 285.926 3 8 2 4 1449.12 255.892 13 8 -2 5 3977.93 360.923 3 8 -2 5 3611.99 386.902 2 8 2 5 4304.65 375.006 13 8 -2 6 242.085 145.185 2 8 -2 6 266.425 125.952 3 8 2 6 473.053 141.28 13 -8 3 9 35.5385 95.9871 12 8 3 -9 31.9507 86.035 5 -8 3 8 1191.61 214.865 12 8 3 -8 1219.29 209.185 5 8 -3 -8 1336.52 229.161 14 8 3 -7 2939.78 346.656 5 8 -3 -7 2777.93 356.852 14 -8 3 7 2710.66 342.769 12 -8 3 6 1765.81 315.778 12 8 3 -6 623.585 206.774 5 -8 3 5 2188.56 359.585 12 8 3 -5 1801.39 316.113 5 8 3 -4 19878.1 1001.38 5 8 -3 -4 19502.4 1015 15 8 3 -4 21089.2 936.65 7 -8 3 4 18509.2 941.154 12 -8 3 3 170.191 180.802 12 8 3 -3 135.702 183.211 5 8 -3 -3 -112.393 235.714 15 8 3 -3 -141.487 148.657 7 8 3 -2 4327.65 478.473 7 8 -3 -2 5062.25 603.877 15 8 3 -2 4398.41 514.249 5 8 3 -1 6864.52 571.159 15 8 3 -1 4731.1 508.027 7 8 -3 -1 6204.69 658.913 15 8 3 -1 5703.2 600.271 5 8 3 0 27900.9 1143.11 15 8 3 0 25112.3 1157.74 7 8 -3 0 27787.5 1309.48 15 8 3 0 27040.6 1254.54 5 8 3 1 1771.19 370.107 5 8 -3 1 2086.62 297.33 3 8 3 1 2446.16 389.687 15 8 -3 1 1760.58 372.629 15 8 3 1 1230.78 323.649 7 8 -3 2 2137.57 317.52 2 8 3 2 1855.79 356.469 15 8 -3 2 1149.67 235.797 3 8 -3 2 1170.31 315.672 15 8 3 2 904.422 303.056 7 8 -3 3 3707.31 397.09 2 8 -3 3 2704.46 369.08 15 8 3 3 3184.69 384.719 13 8 -3 4 347.337 151.714 2 8 -3 4 -4.84831 123.972 3 8 3 4 -49.5637 146.147 13 8 -3 5 14984.5 642.713 3 8 -3 5 15356.3 658.849 2 8 3 5 15541.8 669.459 13 8 -3 6 33325.6 804.361 3 8 -3 6 32687.7 801.163 2 8 3 6 34740.2 813.012 13 -8 4 8 30731.6 789.389 12 8 4 -8 32689.1 794.382 5 8 4 -7 23518.7 803.18 5 8 -4 -7 23871.3 815.957 14 -8 4 7 23571.7 816.978 12 8 4 -6 6660.76 490.489 5 -8 4 6 6621.15 505.323 12 8 4 -5 2459.21 354.975 5 8 4 -5 2729.28 313.742 7 -8 4 5 3308.07 395.853 12 8 4 -4 4144.61 423.154 7 8 -4 -4 5109.25 518.343 15 8 4 -4 4144.97 450.234 5 -8 4 4 3321.3 411.569 12 8 4 -3 1067.1 252.468 5 8 -4 -3 1586.72 371.605 15 8 4 -3 940.138 280.009 7 8 4 -2 1188.74 303.125 5 8 -4 -2 1520.63 377.087 15 8 4 -2 623.415 222.238 7 8 4 -1 6294.06 575.013 7 8 -4 -1 5566.29 609.119 15 8 4 -1 6042.08 564.533 5 8 -4 -1 4898.59 431.173 3 8 -4 0 2557.74 335.947 3 8 -4 0 2161.05 386.573 15 8 4 0 2261.27 363.866 7 8 4 0 2742.48 422.834 5 8 -4 1 9305.33 589.99 3 8 4 1 11222.6 753.917 7 8 -4 1 10244.4 734.133 15 8 -4 2 5313.88 438.671 3 8 4 2 5041.74 514.361 7 8 -4 2 4015.31 431.057 15 8 4 2 4757.86 459.742 13 8 -4 3 2635.36 298.617 3 8 4 3 3004.81 350.938 13 8 -4 4 63.5533 108.207 3 8 4 4 159.123 135.46 13 8 -4 5 1806.66 210.225 3 8 4 5 2439.19 257.882 13 -8 5 6 1808.87 238.12 12 8 5 -6 1615.74 189.589 7 8 5 -6 1837.77 226.575 5 8 5 -5 2914.07 296.582 7 8 -5 -5 3685.73 341.049 15 8 5 -5 3411.05 323.874 5 -8 5 5 3533.49 355.491 12 8 5 -4 3848.48 370.006 7 8 -5 -4 4031.87 418.605 15 8 5 -4 3768.31 360.559 5 -8 5 4 4617.02 433.204 12 8 5 -3 5062.69 446 7 8 -5 -3 5552.31 519.02 15 8 5 -3 5080.18 433.066 5 -8 5 3 5470.95 491.752 12 8 5 -2 550.909 187.307 5 8 -5 -2 380.415 216.873 15 8 5 -2 188.252 151.781 7 8 5 -1 1236 227.398 5 8 -5 -1 1098.89 203.45 3 8 -5 -1 787.242 265.801 15 8 5 -1 927.224 259.128 7 8 -5 0 78.315 112.989 3 8 -5 0 -45.7204 206.703 15 8 5 0 -7.01747 176.056 7 8 -5 1 17041.9 717.217 3 8 5 1 16151.8 804.068 7 8 -5 1 16157.3 770.763 15 8 5 1 16596.5 719.351 13 8 -5 2 56.9759 110.426 3 8 -5 2 37.5647 149.128 15 8 5 2 -80.9071 136.911 13 8 -5 3 2008.09 228.234 3 8 5 3 1919.84 237.497 13 8 6 -4 6378.69 373.32 7 -8 6 4 6157.29 369.907 12 -8 6 3 1075.11 189.331 12 8 -6 -3 1172.24 209.885 15 8 6 -3 1062.17 196.238 7 8 6 -2 2524.76 279.467 7 8 -6 -2 2693.36 303.18 15 -8 6 2 3109.16 300.623 12 8 -6 -1 1057.47 211.526 15 8 6 -1 866.918 174.666 7 8 -6 0 991.674 192.399 15 8 6 0 1240.12 203.154 7 8 -6 1 30.6291 70.0934 3 9 0 -8 -10.9035 128.166 14 9 0 -7 42.5833 164.596 14 9 0 -6 -130.406 197.618 14 9 0 -5 43861.1 1352.94 14 9 0 -4 25.554 188.937 14 9 0 -3 56929.4 1547.85 14 9 0 -2 88.4536 218.754 15 9 0 -1 2.47531 174.936 15 9 0 0 61.5988 170.435 2 9 0 0 -14.8529 195.707 15 9 0 1 8049.27 656.856 2 9 0 1 8278.47 647.495 15 9 0 2 115.806 139.279 2 9 0 2 -50.8238 197.098 15 9 0 3 28774.1 1098.12 2 9 0 3 28739.3 1034.14 15 9 0 4 60.572 127.525 2 9 0 4 101.179 127.827 15 9 0 5 95.6269 122.475 2 -9 1 8 365.321 133.752 12 9 1 -8 57.0928 78.2854 5 9 -1 -8 92.4827 129.468 14 -9 1 7 672.333 176.788 12 9 1 -7 364.597 139.301 5 9 1 -7 396.614 205.845 14 9 -1 -7 277.216 172.41 14 9 1 -6 61.9611 110.686 5 9 1 -6 162.925 187.495 14 9 -1 -6 296.085 178.013 14 9 1 -5 575.843 179.774 5 9 1 -5 69.2714 187.051 14 9 -1 -5 303.911 235.333 14 9 1 -4 23201.5 983.966 14 9 -1 -4 22750 997.303 14 9 1 -4 22917.9 1000.93 5 9 1 -3 104.365 155.014 5 9 1 -3 -150.063 165.649 14 9 -1 -3 -107.071 214.932 14 9 1 -2 18874.9 913.478 15 9 -1 -2 19914.9 1027.47 15 9 1 -2 17959.8 952.15 5 9 1 -1 2558.87 387.852 5 9 1 -1 2914.61 408.188 15 9 -1 -1 3254.54 471.728 15 9 -1 0 4468.67 495.907 2 9 1 0 3837.33 447.263 15 9 -1 0 4531.47 520.288 15 9 1 0 3521.82 455.356 5 9 1 1 69454.3 1824.35 2 9 -1 1 71110.7 1843.26 2 9 1 1 71462.7 1777.47 15 9 -1 1 70210.7 1847.67 15 9 1 2 1268.41 273.705 2 9 -1 2 1910.23 355.673 2 9 -1 2 1285.94 299.686 15 9 1 3 689.129 199.469 2 9 -1 3 831.303 236.17 2 9 1 3 878.88 225.09 15 9 -1 3 872.646 234.242 15 9 1 4 265.194 137.664 2 9 -1 4 299.688 165.016 2 9 1 4 345.253 182.355 15 9 -1 4 -24.2269 141.47 15 9 1 5 1092.54 170.744 2 9 -1 5 976.166 181.466 2 9 -2 -8 51379.1 1056.32 14 -9 2 8 48481.2 1035.03 12 9 2 -8 48547.3 1006.8 5 -9 2 7 1985.72 259.752 12 9 -2 -7 2771.1 325.187 14 9 2 -7 2248.8 276.074 5 9 -2 -6 2420.84 344.418 14 -9 2 6 3135.59 340.969 12 9 2 -6 2767.22 334.063 5 9 2 -5 3221.42 383.021 14 9 -2 -5 2737.65 383.885 14 -9 2 5 2858.8 335.285 12 9 2 -5 2724.66 360.468 5 9 2 -4 13498.2 739.71 14 9 -2 -4 12825.5 738.129 14 9 2 -4 12793.8 761.251 5 9 -2 -3 6391.48 572.658 15 9 2 -3 6571.83 526.569 14 9 -2 -3 6186.97 517.88 14 9 2 -3 6442.98 570.121 5 9 2 -2 4419.03 445.407 15 9 -2 -2 4995.1 561.278 15 9 2 -2 5052.79 539.201 5 9 2 -1 206.225 214.616 5 9 2 -1 175.564 207.641 15 9 2 -1 189.245 154.912 7 9 2 0 767.996 275.099 5 9 -2 0 1203.36 264.445 2 9 2 0 1220.46 295.355 15 9 -2 0 511.452 272.083 15 9 2 0 738.508 219.554 7 9 -2 1 7557.68 565.362 2 9 2 1 7395.81 578.302 15 9 -2 1 6133.82 590.875 15 9 -2 2 5314.85 482.782 2 9 2 2 5578.35 499.227 15 9 -2 2 5392.79 495.146 15 9 2 2 4413.43 417.586 13 9 -2 3 805.747 219.616 2 9 2 3 1673.71 293.262 15 9 -2 3 1065.53 234.752 15 9 2 3 1215.11 222.576 13 9 -2 4 361.221 155.653 2 9 2 4 633.016 153.778 13 9 -2 5 3688.82 300.411 2 -9 3 7 119.449 126.088 12 9 3 -7 -40.5034 108.315 5 9 -3 -7 103.381 136.06 14 -9 3 6 42.0664 153.169 12 9 3 -6 150.051 135.924 5 9 -3 -6 317.656 176.209 14 -9 3 5 2123.3 296.035 12 9 3 -5 2159.77 316.524 5 9 -3 -5 1793.32 302.573 14 9 -3 -4 4838.28 443.494 15 9 -3 -4 3863.44 410.289 14 -9 3 4 5333.2 442.182 12 9 3 -4 4846.7 484.733 5 -9 3 3 370.526 190.075 12 9 3 -3 334.256 215.397 5 9 -3 -3 150.404 206.096 15 9 -3 -3 394.277 187.865 14 9 3 -2 515.039 256.639 5 9 -3 -2 629.125 246.362 15 9 3 -2 607.335 202.271 7 9 3 -1 -75.1805 189.354 5 9 3 -1 542.444 247.121 15 9 -3 -1 348.031 244.69 15 9 3 -1 207.196 163.15 7 9 3 0 80920.2 1708.06 15 9 3 0 74247.9 1808.68 7 9 -3 0 78648.6 1950.55 15 9 3 0 75463.5 1909.54 5 9 3 1 113566 2008.38 15 9 -3 1 110930 2182.48 15 9 -3 2 1137.12 209.038 2 9 -3 2 1118.98 237.959 15 9 3 2 823.52 201.447 13 9 -3 3 25805.7 811.992 2 9 -3 3 24258.9 786.239 15 9 3 3 24724.6 833.846 13 9 -3 4 296.681 115.061 2 9 -3 4 299.221 99.2646 3 9 3 4 366.248 133.602 13 9 -4 -6 6041.44 380.282 14 -9 4 6 5260.26 362.164 12 9 4 -6 5985.93 396.035 5 -9 4 5 1163.58 216.876 12 9 4 -5 781.932 202.753 5 9 -4 -5 618.569 161.581 14 9 4 -4 2487.28 294.462 7 9 -4 -4 2614.34 312.378 15 9 -4 -4 2881.8 312.358 14 9 4 -4 2906.87 344.369 5 -9 4 4 2813.99 316.097 12 9 4 -3 220.525 170.673 5 -9 4 3 -190.088 145.994 12 9 -4 -3 111.929 158.376 15 9 4 -3 -8.32672 110.685 7 9 -4 -3 -4.90924 131.035 14 9 4 -2 275.84 199.839 5 -9 4 2 242.077 168.391 12 9 -4 -2 279.899 181.842 15 9 4 -2 223.511 152.606 7 9 4 -1 179.454 171.142 5 9 -4 -1 408.109 218.967 15 9 4 -1 299.621 162.246 7 9 4 0 27040.2 1019.81 7 9 -4 0 27832.1 1041.53 15 9 -4 1 43964.1 1204.28 15 9 4 1 44858.9 1157.28 13 9 -4 2 9340.52 439.327 3 9 4 2 10359.9 529.778 13 9 4 3 25418.9 737.586 13 -9 5 4 9143.06 455.497 12 9 5 -3 3097.77 289.962 7 9 -5 -3 2788.32 291.559 15 9 5 -3 2983.83 284.731 5 -9 5 3 3323.2 300.572 12 9 5 -2 3856.87 341.621 7 9 -5 -2 3239.29 332.266 15 9 5 -2 3770.54 316.646 5 -9 5 2 3922.03 322.484 12 -9 5 1 402.385 131.105 12 9 -5 -1 490.725 168.126 15 9 5 -1 620.521 166.518 7 9 5 -1 484.199 135.703 13 9 5 0 40086.3 1045.01 7 9 -5 0 40265.4 1002.59 15 9 5 0 41292.3 932.631 13 9 5 1 3853.07 280.011 13 10 0 -7 -1.5624 113.091 14 10 0 -6 9956.74 540.964 14 10 0 -5 -7.28708 133.979 14 10 0 -4 -2.30858 156.845 14 10 0 -2 -568.534 205.653 15 10 0 -1 -480.418 216.52 15 10 0 0 7119.46 540.309 15 10 0 1 -214.511 221.6 15 10 0 2 -62.1909 166.748 15 10 0 3 18.7556 122.077 15 10 -1 -7 851.327 169.452 14 10 1 -6 149.502 117.579 14 10 -1 -6 575.262 174.435 14 10 1 -5 37.6403 111.7 5 10 1 -5 232.681 162.044 14 10 -1 -5 -108.058 127.947 14 10 1 -4 3442.09 347.558 14 10 -1 -4 3998.29 378.18 14 10 1 -4 3531.72 360.658 5 10 1 -3 74.5123 129.725 5 10 -1 -3 174.046 160.745 15 10 1 -2 3831.71 375.304 15 10 -1 -2 3773.56 403.387 15 10 1 -2 4126.97 416.373 5 10 1 -1 459.46 196.163 15 10 -1 -1 475.173 205.887 15 10 1 0 11104.3 636.622 15 10 -1 0 11239.1 681.955 15 10 1 1 10026 586.151 15 10 -1 1 10151.6 617.808 15 10 1 2 2364.15 294.22 15 10 -1 2 2285.22 287.674 15 10 1 3 13912.8 570.95 15 10 -1 3 12731.8 528.569 15 10 2 -6 226.65 103.649 5 10 -2 -6 220.707 129.244 14 10 -2 -5 3684.77 324.573 14 10 2 -5 3260.97 325.778 5 10 -2 -4 17474.9 695.712 14 10 2 -4 16936.6 765.813 5 10 -2 -3 12221.3 635.916 15 10 2 -3 12506 691.522 5 10 2 -2 108.975 162.592 5 10 -2 -2 405.831 200.272 15 10 2 -1 1143.77 239.565 15 10 -2 -1 1049.25 249.799 15 10 2 -1 1017.66 246.754 5 10 2 0 287.848 162.061 15 10 -2 0 -231.912 177.067 15 10 2 1 1394.52 263.429 15 10 -2 1 951.404 216.323 15 10 2 1 882.288 168.644 13 10 -2 2 3663.93 318.029 15 10 -3 -5 2401.12 236.421 14 10 3 -5 2321.25 265.609 5 10 -3 -4 15747.6 576.623 14 10 3 -4 16917.9 723.584 5 10 -3 -3 3760.5 342.98 15 10 3 -3 3870.29 379.791 5 10 3 -2 547.435 194.383 5 10 -3 -2 623.579 201.867 15 10 -3 -1 4435.19 403.116 15 10 -3 0 408.505 171.763 15 10 3 0 290.461 133.917 13 10 -3 1 24046.4 777.222 15 10 3 1 24549.4 739.215 13 10 4 -3 1015.32 176.962 5 10 -4 -2 2653.09 262.982 15 10 -4 -1 99.1926 116.951 15 10 4 -1 160.466 100.765 13 10 -4 0 49.6797 93.6053 15 10 4 0 35.3422 96.4271 13 11 0 -2 -76.071 111.874 15 11 0 -1 4257.65 321.177 15 11 0 0 -98.7585 126.715 15 11 0 1 2283.55 225.467 15 11 -1 -2 11521.7 482.549 15 11 1 -1 16518 562.85 15 11 -1 -1 15696.7 584.933 15 11 1 0 5265.1 334.927 15 11 -1 0 5185.27 339.79 15 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 O1 C17 C18 120.26(12) . . ? O1 C17 C1 121.71(12) . . ? C1 C17 C18 118.03(11) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C2 C1 C17 121.68(12) . . ? C14 C1 C17 118.49(12) . . ? C14 C1 C2 119.81(12) . . ? C1 C2 C10 123.41(12) . . ? C1 C2 C15 118.51(12) . . ? C15 C2 C10 118.02(12) . . ? C2 C10 H10 119.3 . . ? C11 C10 C2 121.36(12) 3_666 . ? C11 C10 H10 119.3 3_666 . ? C10 C11 H11 119.0 3_666 . ? C10 C11 C12 122.00(12) 3_666 . ? C12 C11 H11 119.0 . . ? C13 C12 C11 121.97(12) . . ? C13 C12 C15 119.22(12) . . ? C15 C12 C11 118.81(12) . . ? C12 C13 H13 119.7 . . ? C14 C13 C12 120.65(12) . . ? C14 C13 H13 119.7 . . ? C1 C14 H14 119.2 . . ? C13 C14 C1 121.52(12) . . ? C13 C14 H14 119.2 . . ? C2 C15 C15 120.47(15) . 3_666 ? C12 C15 C2 120.23(12) . . ? C12 C15 C15 119.30(15) . 3_666 ? 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 O1 C17 1.2166(16) . ? C17 C18 1.5107(18) . ? C17 C1 1.5018(18) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C1 C2 1.4210(18) . ? C1 C14 1.3974(19) . ? C2 C10 1.4436(18) . ? C2 C15 1.4295(19) . ? C10 H10 0.9300 . ? C10 C11 1.345(2) 3_666 ? C11 C10 1.345(2) 3_666 ? C11 H11 0.9300 . ? C11 C12 1.4347(19) . ? C12 C13 1.3993(19) . ? C12 C15 1.4234(19) . ? C13 H13 0.9300 . ? C13 C14 1.3800(19) . ? C14 H14 0.9300 . ? C15 C15 1.435(3) 3_666 ? 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 O1 C17 C1 C2 -36.40(19) . . . . ? O1 C17 C1 C14 141.61(14) . . . . ? C17 C1 C2 C10 -5.10(19) . . . . ? C17 C1 C2 C15 177.73(11) . . . . ? C17 C1 C14 C13 -175.69(12) . . . . ? C18 C17 C1 C2 144.38(13) . . . . ? C18 C17 C1 C14 -37.61(17) . . . . ? C1 C2 C10 C11 -177.73(12) . . . 3_666 ? C1 C2 C15 C12 -1.62(18) . . . . ? C1 C2 C15 C15 178.47(14) . . . 3_666 ? C2 C1 C14 C13 2.36(19) . . . . ? C10 C2 C15 C12 -178.94(11) . . . . ? C10 C2 C15 C15 1.1(2) . . . 3_666 ? C10 C11 C12 C13 177.98(13) 3_666 . . . ? C10 C11 C12 C15 -2.2(2) 3_666 . . . ? C11 C12 C13 C14 -179.56(12) . . . . ? C11 C12 C15 C2 -178.37(11) . . . . ? C11 C12 C15 C15 1.5(2) . . . 3_666 ? C12 C13 C14 C1 -2.6(2) . . . . ? C13 C12 C15 C2 1.45(19) . . . . ? C13 C12 C15 C15 -178.63(14) . . . 3_666 ? C14 C1 C2 C10 176.92(12) . . . . ? C14 C1 C2 C15 -0.25(18) . . . . ? C15 C2 C10 C11 -0.55(19) . . . 3_666 ? C15 C12 C13 C14 0.62(19) . . . . ?