#------------------------------------------------------------------------------ #$Date: 2024-07-27 03:50:06 +0300 (Sat, 27 Jul 2024) $ #$Revision: 293561 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249111.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_7249111 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 2024-01-27 _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 100.1(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.16(4) _cell_length_b 7.308(4) _cell_length_c 10.05(4) _cell_measurement_reflns_used 459 _cell_measurement_temperature 290.7(7) _cell_measurement_theta_max 23.1100 _cell_measurement_theta_min 2.7690 _cell_volume 662(4) _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-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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_pressure 560000 _diffrn_ambient_temperature 291.15 _diffrn_crystal_treatment 'pressurized slowly/rapidly in paratone oil as a hydrostatic medium' _diffrn_detector_area_resol_mean 5.2195 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.324 _diffrn_measured_fraction_theta_max 0.311 _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 -15.00 23.00 1.00 120.00 -- 9.85 39.00 -12.00 38 2 \w -3.00 35.00 1.00 120.00 -- 9.85 0.00 0.00 38 3 \w -20.00 9.00 1.00 120.00 -- 9.85 67.00 157.00 29 4 \w 1.00 28.00 1.00 120.00 -- 9.85 -26.00-172.00 27 5 \w -15.00 35.00 1.00 120.00 -- 9.85 -26.00 7.00 50 6 \w 22.00 59.00 1.00 120.00 -- 9.85-114.00 45.00 37 7 \w -40.00 -15.00 1.00 120.00 -- 9.85 114.00 135.00 25 8 \w -31.00 -5.00 1.00 120.00 -- 9.85 0.00-150.00 26 9 \w -36.00 -10.00 1.00 120.00 -- -11.80 39.00 -12.00 26 10 \w -61.00 -51.00 1.00 120.00 -- -11.80 114.00 -45.00 10 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'Diamond Anvil Cell, effective opening angle of 40 deg.' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1386 _diffrn_reflns_av_unetI/netI 0.1142 _diffrn_reflns_Laue_measured_fraction_full 0.324 _diffrn_reflns_Laue_measured_fraction_max 0.311 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1922 _diffrn_reflns_point_group_measured_fraction_full 0.324 _diffrn_reflns_point_group_measured_fraction_max 0.311 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.196 _diffrn_reflns_theta_min 2.778 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_T_max 0.89437 _exptl_absorpt_correction_T_min 0.89437 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.436 _exptl_crystal_description plate _exptl_crystal_F_000 300 _exptl_crystal_preparation 'Mounted in a Diamond-Anvil Cell using paratone oil as pressure medium.' _exptl_crystal_pressure_history 'Pressurized to 0.56 GPa.' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad 0.400 _refine_diff_density_max 0.142 _refine_diff_density_min -0.127 _refine_diff_density_rms 0.035 _refine_ls_extinction_coef 0.028(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 414 _refine_ls_number_restraints 78 _refine_ls_restrained_S_all 0.950 _refine_ls_R_factor_all 0.1404 _refine_ls_R_factor_gt 0.0544 _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^)+(0.0660P)^2^+0.0988P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1206 _refine_ls_wR_factor_ref 0.1705 _reflns_Friedel_coverage 0.000 _reflns_number_gt 200 _reflns_number_total 414 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2pAPa_0p5GPa.res in P2(1)/n REM Old TITL p2_d1_smart3_out_abs in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.181, Rweak 0.044, Alpha 0.086 REM 0.474 for 21 systematic absences, Orientation as input REM Formula found by SHELXT: C10 O CELL 0.71073 9.156 7.3078 10.0489 90 100.06 90 ZERR 2 0.0363 0.0035 0.036 0 0.435 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O UNIT 40 28 4 RIGU L.S. 10 PLAN 5 SIZE 0.28 0.21 0.09 TEMP 18 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -6 3 7 OMIT -6 4 3 REM REM REM WGHT 0.066000 0.098800 EXTI 0.027858 FVAR 1.18679 O1 3 0.639019 0.338838 0.070032 11.00000 0.05393 0.07111 = 0.06932 -0.00924 0.02040 -0.00704 C17 1 0.740285 0.397162 0.158735 11.00000 0.04604 0.03351 = 0.05742 0.00241 0.02364 -0.00471 C18 1 0.879430 0.448392 0.111370 11.00000 0.04481 0.05895 = 0.06430 0.00089 0.02815 -0.00992 AFIX 137 1.0831 H18A 2 0.922148 0.330853 0.064863 11.00000 -1.50000 H18B 2 0.960682 0.493676 0.196541 11.00000 -1.50000 H18C 2 0.857028 0.558041 0.038132 11.00000 -1.50000 AFIX 0 C1 1 0.717387 0.414734 0.301833 11.00000 0.03876 0.03547 = 0.05728 0.00931 0.02238 0.00306 C2 1 0.583535 0.463599 0.341664 11.00000 0.03858 0.02607 = 0.05436 0.00225 0.02030 -0.00223 C10 1 0.454574 0.516196 0.243894 11.00000 0.03834 0.03428 = 0.05991 -0.00091 0.01858 0.00011 AFIX 43 1.0770 H10 2 0.462250 0.512411 0.138197 11.00000 -1.20000 AFIX 0 C11 1 0.674605 0.430335 0.721088 11.00000 0.04504 0.04583 = 0.05904 -0.00252 0.01413 -0.00961 AFIX 43 1.0770 H11 2 0.766553 0.392972 0.798524 11.00000 -1.20000 AFIX 0 C12 1 0.691047 0.422587 0.578356 11.00000 0.03816 0.03258 = 0.05974 0.00120 0.01541 0.00264 C13 1 0.825404 0.374369 0.538910 11.00000 0.03895 0.04129 = 0.05685 0.00403 0.01645 0.00778 AFIX 43 1.0770 H13 2 0.920674 0.338086 0.613109 11.00000 -1.20000 AFIX 0 C14 1 0.833183 0.374395 0.399121 11.00000 0.04226 0.02763 = 0.05600 0.00242 0.02081 0.00149 AFIX 43 1.0770 H14 2 0.937356 0.340295 0.369467 11.00000 -1.20000 AFIX 0 C15 1 0.572683 0.473210 0.485155 11.00000 0.03043 0.02587 = 0.05467 -0.00102 0.02150 0.00144 HKLF 4 REM 2pAPa_0p5GPa.res in P2(1)/n REM R1 = 0.0544 for 200 Fo > 4sig(Fo) and 0.1404 for all 414 data REM 102 parameters refined using 78 restraints END WGHT 0.0659 0.1017 REM Highest difference peak 0.142, deepest hole -0.127, 1-sigma level 0.035 Q1 1 0.9007 0.4396 -0.0013 11.00000 0.05 0.14 Q2 1 1.0180 0.6419 0.2215 11.00000 0.05 0.14 Q3 1 0.7870 0.4080 0.9144 11.00000 0.05 0.13 Q4 1 0.9009 0.4662 0.8170 11.00000 0.05 0.12 Q5 1 0.6265 0.5872 0.1750 11.00000 0.05 0.11 REM The information below was added by Olex2. REM REM R1 = 0.0544 for 200 Fo > 4sig(Fo) and 0.1404 for all 1996 data REM 102 parameters refined using n/a restraints REM Highest difference peak 0.14, deepest hole -0.13 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1404 REM R1_gt = 0.0544 REM wR_ref = 0.1705 REM GOOF = 1.047 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1996 REM Reflections_gt = 200 REM Parameters = 102 REM Hole = -0.13 REM Peak = 0.14 REM Flack = n/a ; _cod_data_source_file d4cp02368d2.cif _cod_data_source_block 2papa_0p5gpa _cod_database_code 7249111 _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 0.992 _shelx_estimated_absorpt_t_min 0.975 _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. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3.a Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C13(H13), C14(H14) 3.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C) ; _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 ; 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 0.639(2) 0.3388(11) 0.0700(18) 0.064(6) Uani 1 1 d . U . . . C17 C 0.740(3) 0.3972(13) 0.159(3) 0.044(7) Uani 1 1 d . U . . . C18 C 0.8794(19) 0.4484(9) 0.1114(18) 0.054(8) Uani 1 1 d . U . . . H18A H 0.9221 0.3309 0.0649 0.081 Uiso 1 1 calc R U . . . H18B H 0.9607 0.4937 0.1965 0.081 Uiso 1 1 calc R U . . . H18C H 0.8570 0.5580 0.0381 0.081 Uiso 1 1 calc R U . . . C1 C 0.717(3) 0.4147(14) 0.302(2) 0.042(7) Uani 1 1 d . U . . . C2 C 0.584(3) 0.4636(11) 0.342(2) 0.038(7) Uani 1 1 d . U . . . C10 C 0.455(2) 0.5162(12) 0.244(2) 0.043(7) Uani 1 1 d . U . . . H10 H 0.4623 0.5124 0.1382 0.052 Uiso 1 1 calc R U . . . C11 C 0.6746(19) 0.4303(9) 0.7211(16) 0.049(8) Uani 1 1 d . U . . . H11 H 0.7666 0.3930 0.7985 0.059 Uiso 1 1 calc R U . . . C12 C 0.691(3) 0.4226(12) 0.578(2) 0.043(7) Uani 1 1 d . U . . . C13 C 0.8254(18) 0.3744(9) 0.5389(16) 0.045(7) Uani 1 1 d . U . . . H13 H 0.9207 0.3381 0.6131 0.054 Uiso 1 1 calc R U . . . C14 C 0.833(3) 0.3744(13) 0.399(2) 0.040(7) Uani 1 1 d . U . . . H14 H 0.9374 0.3403 0.3695 0.049 Uiso 1 1 calc R U . . . C15 C 0.573(2) 0.4732(12) 0.485(2) 0.035(7) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.054(13) 0.071(5) 0.069(13) -0.009(5) 0.020(12) -0.007(5) C17 0.046(14) 0.034(5) 0.057(13) 0.002(5) 0.024(12) -0.005(5) C18 0.045(15) 0.059(5) 0.064(17) 0.001(6) 0.028(15) -0.010(6) C1 0.039(14) 0.035(4) 0.057(12) 0.009(5) 0.022(12) 0.003(5) C2 0.039(14) 0.026(4) 0.054(13) 0.002(4) 0.020(12) -0.002(5) C10 0.038(15) 0.034(4) 0.060(13) -0.001(5) 0.019(12) 0.000(5) C11 0.045(17) 0.046(4) 0.059(14) -0.003(5) 0.014(14) -0.010(6) C12 0.038(14) 0.033(4) 0.060(13) 0.001(5) 0.015(13) 0.003(5) C13 0.039(14) 0.041(4) 0.057(13) 0.004(5) 0.016(12) 0.008(5) C14 0.042(14) 0.028(4) 0.056(12) 0.002(5) 0.021(12) 0.001(5) C15 0.030(14) 0.026(4) 0.055(13) -0.001(4) 0.021(12) 0.001(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 1 0 -1.73 3.49 0 -1 0 -0.34 2.12 0 -1 0 -0.87 3.5 0 -1 0 -2.01 1.41 0 1 0 -1.9 2.7 0 1 0 -1.9 4.1 0 1 0 2.06 1.88 0 -1 0 -2.01 3.41 0 -1 0 -0.71 3.88 0 1 -1 1809.47 74.22 0 1 1 1748.5 79.47 0 -2 0 9999 221.01 0 2 0 9917.04 213.91 0 2 0 9893.52 233.01 0 2 -1 1176.53 78.35 0 2 1 1194.54 81.43 0 2 1 1196.38 78.92 0 2 1 1065.62 83.89 0 2 1 1111.8 71.73 0 2 1 1243.83 76.41 0 -2 1 1218.14 77.23 0 2 -1 1205.85 74.53 0 2 1 1130.25 58.05 0 -2 -1 1162.12 63.41 0 -2 -1 1092.86 71.23 0 2 -2 696.24 57.94 0 2 -2 656.32 65.19 0 -3 0 -54.85 25.62 0 3 -1 194.05 39.07 0 -3 -1 180.93 43.84 0 3 1 163.46 41.33 0 -3 -1 285.92 53.46 0 3 1 158.72 43.53 0 3 -1 217.42 23.89 0 3 2 174.23 30.16 0 3 -2 168.52 38.61 0 3 2 204.07 27.9 0 3 -2 171.89 34.36 0 3 2 182.79 46.07 0 3 2 184.96 34.84 0 -3 -2 200.99 39.01 0 -3 -2 186.03 30 0 3 -3 4.48 10.26 0 3 -3 7.18 10.18 0 -4 0 529.67 75.14 0 -4 1 6.4 12.69 0 4 1 8.56 11.65 0 -4 -1 7.3 12.55 0 4 -1 4.14 3.05 0 4 -1 15.19 9.02 0 4 1 25.58 16.32 0 4 -1 1.79 9.93 0 4 -2 170.38 20.13 0 -4 2 164.82 26.7 0 -4 -2 165.1 44.5 0 4 2 177.32 30.39 0 4 -2 150.06 40.71 0 -4 -2 127.64 32.38 0 4 2 198.28 55.15 0 -4 -2 147.9 31.15 0 4 -2 132.6 40.15 0 4 -2 133.54 33.64 0 4 2 157.14 34.17 0 4 2 91.02 29.5 0 4 -3 -8.52 7.85 0 4 -3 2.49 6.95 0 -5 0 -2.73 4.85 0 -5 0 24.09 22.78 0 5 0 15.65 8.12 0 -5 -1 63.69 32.96 0 5 1 97.81 45.61 0 5 1 72.5 36.75 0 -5 -1 75.58 34.45 0 5 -2 7.01 10.5 0 5 2 -13.38 21.93 0 5 -2 12.13 9.29 0 -5 -2 0.99 7.62 0 -5 -2 -0.26 13.37 0 -5 2 35.28 25.97 0 5 2 18.13 35.42 0 -5 -2 14.52 12.44 0 -5 -2 6.86 3.94 0 -5 2 24.23 25.48 0 5 -2 16.3 17.4 0 5 -2 -16.7 9.81 0 5 2 87.7 48.56 0 -5 2 8.41 14.68 0 5 -2 13.53 6.13 0 -5 -2 -21.72 34.01 0 -5 2 35.55 23.34 0 5 -3 0.49 7.95 0 -5 3 -3.77 15.49 0 5 -3 5.29 15.26 0 5 -3 -2.57 8.24 0 -5 3 -13.23 16.02 0 5 -3 -1.49 4.18 0 5 -4 22.28 20.08 0 5 -4 19.72 16.36 0 -6 0 36.28 28.32 0 6 0 36.26 33.89 0 -6 0 78.52 43.42 0 6 0 30.69 15.7 0 -6 1 39.39 33.61 0 -6 -1 9.75 13.81 0 6 1 42.34 28.87 0 6 -1 10.52 18.15 0 -6 1 22.49 27.38 0 6 -1 34.82 23.45 0 -6 -1 13.01 12.31 0 -6 1 2.75 22.99 0 -6 -2 115.61 33.47 0 -6 2 79.93 38.12 0 6 -2 60.96 25.82 0 6 -2 35.39 19.68 0 -6 2 50.67 8.99 0 6 2 81.1 36.23 0 6 2 105.73 55.06 0 -6 2 84.46 35.66 0 6 -2 33.24 27.92 0 6 -3 35.62 8.73 0 -6 3 34.92 17.44 0 -6 3 37.07 20.98 0 -6 3 27.77 22.01 0 6 -3 52.68 28 0 6 -3 62.31 25.88 0 -6 4 15.78 7.62 0 6 -4 29.75 29.27 0 6 -4 25.36 13.86 0 6 -4 33.85 23.57 0 7 0 19.44 9.4 0 -7 0 2.85 25.45 0 7 0 13.7 12.89 0 7 -1 23.01 29.76 0 7 1 33.26 38.51 0 -7 -1 5.99 11.21 0 -7 1 -9.75 21.96 0 7 -1 8.79 20.42 0 -7 1 -2.51 8.19 0 7 -2 -11.37 10.17 0 -7 -2 9.49 7.9 0 7 -2 4.33 26.54 0 -7 -2 7.64 18.86 0 7 -3 -34.86 33.4 0 -7 3 41.3 30.6 0 -7 3 23.11 9.81 0 7 -3 22.6 11.71 0 7 -3 63.07 41.5 0 -7 3 -13.88 28.61 0 7 -4 12.06 23.95 0 -7 4 -6.31 29.32 0 7 -4 17.22 22.72 0 8 0 20.8 17.22 0 -8 0 2.71 11.92 0 8 -1 -25.75 13.72 0 -8 1 15.78 11.93 0 8 -1 2 12.27 0 8 -2 -31.3 43.65 0 -8 2 -16.15 7.92 0 8 -2 35.49 27.19 0 -8 2 8.46 13.44 0 -8 3 160.19 64.15 0 -8 3 96.76 42.63 0 8 -3 87.51 46.66 0 8 -3 172.48 74.44 0 -9 0 19.96 21.79 0 -9 1 -62.56 63.03 0 9 -1 9.06 41.76 -1 0 2 8.63 8.73 1 0 -2 5.02 5.49 1 0 -2 2.61 5.2 -1 0 1 682.31 38.76 1 0 -1 688.94 39.35 1 0 -1 699 41.16 -1 0 1 667.35 34.81 1 -1 -3 122.06 27.65 1 -1 -2 72.76 17.58 1 1 -2 72.98 18.39 -1 1 2 54.12 16.93 1 1 -2 73.39 11.77 -1 1 2 74.87 17.13 1 -1 -2 79.86 19.66 1 -1 -2 67.77 18.15 1 -1 -1 150.28 15.19 1 1 -1 139.63 17.25 -1 -1 1 144.56 16.89 -1 1 1 147.84 21.88 -1 -1 1 139.85 22.84 -1 1 1 131.38 22.12 1 -1 -1 129.86 22.91 1 -1 -1 142.61 24.27 -1 -1 1 157.9 21.68 1 1 -1 132.37 26.2 -1 1 0 3163.98 100.81 1 -2 -3 40.47 19.37 -1 2 3 41.33 20.68 1 -2 -3 50.17 23.53 1 -2 -3 76.35 23.26 -1 2 3 28.24 10.05 1 -2 -2 0.69 6.01 -1 2 2 7.51 9.17 -1 2 2 2.03 9.08 1 -2 -2 5.65 9.98 1 -2 -2 -6.32 8.36 -1 2 2 -1.77 4.65 1 2 -1 1712.6 91.22 1 -2 -1 1696.83 88.46 1 -2 -1 1722.53 83.48 -1 2 1 1576.58 101.83 1 -2 -1 1673.25 97.4 -1 2 1 1739.58 103.6 1 2 -1 1669.54 97.32 -1 2 1 1692.05 85.78 -1 -2 1 1586.43 104.57 1 -2 -1 1677.35 51.45 -1 2 1 1685.98 100 1 -2 -1 1724.31 102.1 -1 2 -1 1830.82 103.1 -1 3 3 -15.67 19.77 -1 3 3 -6.15 10.08 1 3 -3 -0.3 3.38 1 -3 -3 -0.43 4.06 -1 3 3 -3.01 12.01 1 -3 -2 332.76 46.26 1 -3 -2 294.97 45.17 -1 3 2 322.02 56.6 1 -3 -2 352.75 47.27 -1 -3 2 304.44 51.72 -1 3 2 284.67 50.39 1 -3 -2 315.76 49.66 -1 3 1 379.3 49.3 1 -3 -1 301.68 33.88 -1 3 1 417.38 74.18 1 -3 -1 278.32 47.41 1 -3 -1 260.21 30.73 1 3 -1 345.75 45.57 1 -3 -1 506.87 80.1 -1 -3 0 1051.77 92.17 1 -3 0 878.36 86.4 -1 3 0 1119 96.59 -1 3 0 1179.73 78.9 -1 3 -1 950.81 90.64 1 3 1 1061.49 88.8 -1 -3 -1 964.71 96.66 1 3 1 1018.23 87.58 -1 3 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31.92 -5 -1 7 -15.85 26.01 -5 -1 7 -10.77 6.53 -5 1 7 32.37 24.26 5 1 -7 31.85 32.08 5 1 -7 -10.4 20.84 5 1 -6 711.87 112.25 5 -1 -6 933.13 127.79 -5 1 6 822.32 80.78 -5 1 6 763.12 102.22 5 -1 -5 20.85 19.87 5 -1 -5 87.29 30.78 -5 -1 5 69.71 31.81 -5 -1 5 51.22 27.52 -5 1 5 33.92 22.73 -5 -1 5 8.71 17.11 5 1 -4 134.17 41.21 5 1 -4 117.62 22.51 -5 -1 4 103.34 30.8 -5 -1 4 122.76 32.91 -5 -1 4 112.44 34.15 -5 -1 4 65.51 23.01 -5 1 4 137.87 33.63 -5 1 4 61.83 36.17 -5 1 4 113.27 37.07 -5 1 4 119.7 25.57 -5 1 3 8.85 10 -5 1 3 -1.41 4.06 -5 1 3 1.41 12.61 5 -1 -3 18.09 14.35 5 -1 -3 17.33 12.22 -5 1 3 -3.27 3.3 -5 -1 3 4.47 15.97 5 1 -3 -13.76 11.15 5 2 -9 -24.64 57.08 5 2 -9 0.01 19.15 -5 -2 9 10.07 12.61 5 2 -9 20.77 27.4 5 2 -8 37.06 13.94 5 2 -8 7.74 16.7 -5 -2 8 68.03 29.49 5 2 -8 76.16 42.28 -5 -2 8 36.15 11.39 5 -2 -7 694.05 101.14 5 -2 -7 340.06 99.04 5 -2 -7 610.75 66.77 -5 2 7 444.81 101.31 -5 2 7 679.17 105.94 -5 -2 6 848.78 104.11 -5 -2 6 960.87 89.17 -5 -2 6 935.34 94.94 -5 2 6 950.72 119.81 5 -2 -5 18.12 27.63 5 -2 -5 20.79 22.91 -5 2 5 0.76 16.08 5 -2 -5 -12.36 32.86 -5 2 5 19.77 15.43 -5 2 5 -11.47 14.59 -5 -2 4 -0.55 13.42 5 2 -4 1.64 8 -5 -2 4 18.66 17.76 -5 -2 4 8.99 25.32 -5 2 4 -5.51 3.7 -5 2 3 52.43 21.91 -5 2 3 62.7 24.08 -5 -2 3 54.05 14.77 5 -2 -3 57.06 35.1 5 -2 -3 64.23 17.65 5 2 -3 65.25 23.8 -5 2 3 43.96 16.66 -5 -2 3 24.01 9.93 5 3 -9 10.3 49.15 -5 -3 9 25.92 24.99 5 3 -9 10.28 25.18 5 3 -8 8.81 31.92 5 -3 -8 -0.25 22.86 5 -3 -8 11.36 6.27 5 -3 -8 -33.48 48.58 -5 3 8 10.8 20.52 -5 -3 8 -13.7 27.92 5 3 -8 -20.82 34.75 -5 -3 8 19.14 12.01 5 3 -8 11.52 16.81 5 -3 -7 52.09 24.28 -5 3 7 56.64 38.57 -5 -3 7 59.35 8.21 -5 3 7 36.31 56.2 5 -3 -6 39.33 19.53 -5 3 6 1.32 19.57 5 -3 -6 7.88 35.06 -5 -3 6 19.77 21.91 -5 -3 6 14.95 25.55 -5 3 6 30.77 35.1 -5 -3 6 58.31 25.27 5 -3 -5 -17.39 15.75 -5 3 5 -12.69 36.05 -5 3 5 -30.83 31.11 -5 3 5 -39.03 14.78 -5 -3 4 63.89 19.34 5 3 -4 76.09 10.42 5 -3 -4 37.39 7.75 -5 -3 4 63.61 28.93 -5 -3 4 84.58 17.96 -5 3 4 27.55 24.79 -5 -3 3 -2.31 5.94 -5 3 3 11.3 5.8 -5 -3 3 -19.77 18.71 -5 3 3 -9.14 4.57 -5 3 3 -4.58 12.51 -5 -3 3 -5.56 10.76 -5 3 3 18.36 21.93 -5 3 2 4.32 15.73 -5 3 2 10.14 4.73 5 -3 -2 -26.27 47.36 5 4 -9 62.73 59.22 -5 -4 9 -15.29 10.34 5 4 -9 27.46 46.13 -5 4 8 26.73 26.49 5 -4 -8 -4.52 32.85 -5 -4 8 22.02 24.02 -5 -4 8 28.7 24.63 5 -4 -7 11.01 16.53 5 -4 -7 -0.59 4.83 -5 4 7 24.37 32.16 -5 -4 7 8.44 18.83 5 -4 -6 72.47 33.39 -5 4 6 25.51 22.54 5 -4 -6 104.94 68.32 -5 -4 6 33.41 12.3 -5 4 6 130.19 56.74 -5 -4 5 -2.52 31.28 -5 -4 5 28.78 23.03 5 -4 -5 -7.25 23.87 5 -4 -4 48.53 44.2 -5 -4 4 17.54 3.07 5 -4 -4 4.95 24.04 -5 -4 4 2.63 5.04 -5 4 4 44.29 26.62 -5 4 4 -2.48 15.89 -5 4 3 58.91 30.31 5 -4 -3 32.09 37.95 5 -4 -3 15.9 30.75 -5 4 3 8.97 25.47 5 -4 -3 59.19 20.85 -5 4 3 52.22 27.31 -5 4 2 144.81 51.53 5 -4 -2 225.38 91.06 -5 4 2 15.39 42.81 -5 4 2 171.85 48.89 -5 -5 9 23.94 24.72 5 -5 -8 -4.86 40.35 -5 -5 8 -20.66 14.77 -5 -5 8 -15.37 27.31 -5 5 8 -48.66 36.83 5 -5 -7 6.73 22.58 -5 5 7 -16.31 38.66 -5 -5 7 17.6 37.62 -5 -5 7 28.63 12.95 -5 5 7 16.75 21.14 -5 5 6 22.68 29.19 5 -5 -6 -6.89 24.93 -5 -5 6 46.77 35.41 -5 5 6 -24.62 32.36 5 -5 -5 -14.9 36.22 -5 -5 5 25.24 25.05 -5 -5 5 37.4 16.68 -5 5 5 -17.53 7.4 -5 5 5 -11.7 16.49 -5 -5 4 2.48 14.56 5 -5 -4 3.29 5.25 -5 5 4 25.51 34.11 -5 5 4 10.68 14.76 -5 -5 3 -0.2 10.85 5 -5 -3 21.65 34.44 -5 5 3 24.02 31.82 5 -5 -3 -13.08 16.74 -5 5 3 -2.08 16.16 5 -5 -3 -11.58 8.3 -5 5 3 -2.86 10.4 5 -5 -2 23.52 32.83 5 -5 -2 -27.7 38.21 -5 5 2 -3.33 33.71 5 -5 -2 -0.22 9.51 -5 5 2 30.4 26.56 -5 5 2 7.05 3.61 -5 -6 8 -10.29 19.08 -5 -6 8 48.32 45.19 -5 6 7 26.75 28.47 5 -6 -7 3.95 37.04 -5 -6 7 -1.29 19 -5 6 7 -22.31 39.44 -5 6 6 -31.62 21.19 5 -6 -6 3.62 47.91 -5 6 6 15.97 9.01 -5 6 5 38.86 39.83 5 -6 -5 46.53 46.7 -5 -6 5 12.95 19.85 -5 -6 5 -32.88 25.08 -5 6 5 41.53 41.67 -5 -6 4 -7.94 14.86 -5 6 4 -14.98 31.2 5 -6 -4 -28.46 50.73 -5 6 4 -17.65 25.31 -5 6 4 77.34 45.23 -5 -6 3 -6.74 18.7 5 -6 -3 -12.66 16.21 5 -6 -3 16.8 6.22 -5 6 3 37.34 26.43 5 -6 -3 -11.15 7.78 -5 6 3 28.25 32.08 -5 6 3 -34.33 32.09 5 -6 -2 13.58 28.42 5 -6 -2 23.12 43.89 -5 6 2 15.1 16.82 -5 6 2 53.67 34.86 5 -6 -2 -1.93 16.95 -5 6 2 19.31 40.1 -5 7 6 84.66 52.89 -5 -7 6 -41.91 40.75 -5 -7 6 58.48 28.81 -5 7 6 56.24 48.23 -5 7 5 66.93 54.81 -5 7 5 1.1 11.78 -5 -7 5 -21.7 39.86 -5 7 4 -11.98 9.28 -5 7 4 69.33 51.62 -5 7 4 50.57 42.56 -5 7 3 97.22 52.51 -5 7 3 -119.69 80.86 5 -7 -2 -0.1 17.83 -5 8 3 10.7 58.37 -5 8 3 16 24.8 -5 8 3 -17.39 6.81 5 -8 -2 -1.43 36.69 6 0 -9 8.93 34.05 6 0 -9 -13.2 22.74 -6 0 9 -10.05 10.22 -6 0 9 9.56 6.96 6 0 -8 12.06 10.87 -6 0 8 43.09 14.83 6 0 -7 -2.67 14.62 -6 0 7 -11.42 16.74 -6 0 7 -28.05 24.86 -6 0 6 2158.2 171.14 6 0 -5 -0.39 10.52 6 0 -5 -14.45 14.61 -6 0 5 1.69 8.6 -6 0 5 0.9 8.63 -6 0 5 11.48 10.32 -6 0 4 19.91 9.21 -6 0 4 23.91 15.84 6 0 -4 31.56 21.17 -6 0 4 12.94 27.55 6 0 -4 18.38 8.21 -6 1 9 12.39 30.15 6 1 -9 7.07 13.71 6 -1 -9 30.17 34.7 6 -1 -9 7.62 33.01 -6 1 9 -6.76 16.23 -6 -1 9 -28.46 17.72 6 1 -8 -34.83 32.96 6 -1 -8 -2.01 16.99 -6 -1 8 16.38 17.16 -6 1 8 41.5 38.99 -6 -1 8 25.89 20.6 6 -1 -7 147.69 61.2 -6 1 7 310.39 52.68 -6 -1 7 267.78 61.65 -6 -1 7 288.13 60.85 -6 1 7 266.05 68.38 -6 1 7 88.85 58.56 6 -1 -6 110.79 38.85 6 -1 -6 38.44 45.38 -6 1 6 56.1 35.59 6 -1 -6 119.51 34.36 -6 -1 6 105.97 36.58 -6 -1 6 78.89 32.67 -6 1 6 82.46 43.88 -6 -1 6 79.66 43.4 6 -1 -5 56.65 49.93 6 -1 -5 4.68 12.4 -6 -1 5 6.19 11.55 -6 1 5 0.59 17.49 -6 -1 5 16.33 25.03 -6 1 5 21.12 16.62 -6 1 5 48.42 29.04 -6 1 5 38.73 18.31 -6 -1 4 29.4 6.78 -6 1 4 18.73 24.03 -6 -1 4 30.7 18.46 6 -1 -4 10.86 21.93 6 1 -4 25.54 3.67 -6 -1 4 -10.19 10 -6 1 4 46.55 28.89 -6 1 4 36.25 29.06 -6 1 4 9.62 18.34 -6 1 4 31.76 12.47 6 2 -10 105.67 64.65 6 2 -9 52.86 43.83 6 -2 -9 66.15 27.47 -6 2 9 104.76 54.28 6 -2 -9 3.31 22.09 6 2 -9 11.09 31.99 -6 -2 9 50.05 28.16 6 -2 -8 21.29 31.6 -6 2 8 48.08 39.38 -6 2 7 535.22 110.98 -6 -2 7 773.95 97.5 6 -2 -6 403.85 101.19 6 -2 -6 154.93 93.68 6 -2 -6 422.43 76.06 -6 2 6 101.98 67.79 -6 -2 6 299.06 63.81 -6 2 6 400.13 85.26 -6 -2 6 357.18 65.78 6 2 -5 91.18 48.57 6 -2 -5 15.18 27.94 6 -2 -5 51.72 37.3 -6 2 5 -9.18 11.98 -6 2 5 5.86 35.06 -6 -2 5 21.94 36.52 -6 2 5 22.76 18.84 -6 2 5 28.89 22.11 6 -2 -4 125.14 63.38 6 -2 -4 62.44 32.97 -6 2 4 77.01 31.43 -6 -2 4 92.48 35.73 -6 2 4 139.46 31.29 -6 2 4 68.97 36.98 -6 2 4 144.21 36.85 6 3 -10 -2.93 41.27 6 3 -9 15.75 4.58 -6 3 9 36.14 25.7 6 -3 -9 25.25 16.04 -6 -3 9 -0.97 21.87 -6 3 8 28.82 37.07 -6 -3 8 -16.36 19.41 -6 -3 8 2.33 9.16 -6 3 7 2.13 28.88 6 -3 -7 12 7.5 6 -3 -6 367.33 90.2 6 -3 -6 137.38 80.51 6 -3 -6 420.14 85.89 -6 3 6 81.16 66.42 -6 3 6 300.47 82.78 -6 -3 6 316.94 70.14 -6 -3 6 293.98 53.87 6 -3 -5 2.87 15.99 6 -3 -5 42.66 24.23 -6 3 5 1.31 23.47 -6 -3 5 3.91 14.55 -6 3 5 -6.9 11.53 -6 -3 4 0.29 4.53 6 3 -4 46.71 27.38 -6 3 4 5.79 20.49 -6 3 4 4.13 3.86 -6 3 4 15.71 19.18 -6 -3 4 -1.15 12.32 6 -3 -3 209.79 63.72 -6 3 3 198.12 46.4 -6 4 9 1.22 23.39 6 -4 -8 0.02 47.69 -6 4 8 64.7 53.56 -6 -4 8 24.55 27.77 -6 -4 8 -0.75 16.07 -6 4 8 0.03 35.94 -6 4 7 -0.02 32.65 -6 -4 7 72.79 40.35 -6 -4 7 84.77 35 -6 4 6 23.43 15.77 6 -4 -6 14.36 16.12 -6 4 6 0.02 19.47 -6 -4 6 32.67 29.75 -6 4 5 83.23 40.22 -6 -4 4 -0.44 6.37 6 -4 -4 -8.27 19.99 -6 4 4 -11.44 22.02 -6 4 3 396.59 92.17 6 -5 -8 1.31 33.22 -6 5 8 -23.91 38.68 -6 -5 8 21.05 4.42 -6 -5 8 -17.26 24.68 -6 5 8 21.38 33.33 -6 5 7 27.23 33.83 6 -5 -7 7.97 14.08 -6 -5 7 -16.72 33.84 -6 -5 7 6.05 18.91 -6 5 7 24.11 31.7 -6 5 6 29.33 20.91 -6 -5 6 18.1 36.05 -6 5 6 -27.88 38.83 -6 5 5 -28.56 24.96 6 -5 -4 39.57 21.47 6 -5 -4 42.41 40.81 -6 5 4 27.38 39.21 -6 5 4 36.88 23.28 -6 5 4 34.91 28.6 6 -5 -3 40.02 30.81 6 -5 -3 -7.46 14.48 -6 5 3 25.65 55.05 -6 5 3 34.17 30.06 -6 5 3 25.82 14.88 -6 6 7 43.48 22.86 -6 6 7 52.93 51.95 -6 6 6 2.01 27.79 -6 6 6 6.5 19.49 6 -6 -5 43.1 22.08 -6 6 5 66.47 46.11 -6 6 5 27.62 21.55 -6 6 5 14.64 12.95 -6 6 4 185.67 65.13 -6 6 4 125.69 41.35 -6 6 4 172.97 64.98 -6 6 3 2.71 18.63 6 -6 -3 16.72 53.9 -6 6 3 -25.96 40.15 -6 6 3 0.03 24.25 -6 7 5 -5.25 41.23 6 -7 -5 45.7 36.28 -6 7 5 -25.36 26.84 -6 7 4 104.23 70.87 -6 7 4 21.86 46.53 -6 7 4 -7.37 20.59 7 0 -10 -0.92 13.51 7 0 -9 39.44 55.08 -7 0 9 114.01 46.39 -7 0 9 108.03 37.62 -7 0 8 -37.44 31.99 -7 0 7 73.75 34.65 -7 0 7 1.54 25.62 -7 0 6 -43.74 31.09 7 0 -6 -30.91 38.78 7 0 -6 -12.49 12.58 -7 0 6 0.59 16.03 -7 0 6 12.1 10.76 7 0 -5 -33.4 22.9 -7 0 5 1.9 25.37 -7 0 5 -1.8 13.64 -7 0 5 9.62 20.22 7 1 -10 0.02 9.8 -7 -1 10 19.58 18.05 -7 1 10 2.74 25.62 -7 -1 9 25.2 24.78 -7 1 9 -11.84 33.58 -7 -1 9 -26.95 34.12 7 -1 -8 -6.86 27.69 -7 -1 8 6.72 13.06 -7 -1 7 -16.62 20.97 -7 1 7 1.19 14.22 -7 1 7 10.23 11.44 7 1 -6 27.23 39.08 7 -1 -6 0.76 20.24 7 -1 -6 22.62 14.52 -7 1 6 6.84 25.3 -7 1 6 70.56 33.09 -7 -1 6 39.45 27.95 -7 1 6 47.69 32.87 7 -1 -5 13.13 23.03 7 1 -5 16.25 5.37 7 -1 -5 -4.32 23.62 -7 1 5 44.11 33.58 -7 -1 5 34.3 14.66 -7 -1 5 1.74 13.31 -7 1 5 -2.47 9.03 -7 -1 5 27.98 22.4 -7 1 5 11.71 20.81 -7 1 5 28.82 15.57 7 -2 -10 -0.1 16.73 -7 -2 10 27.38 19.24 -7 2 10 -17.25 17.96 -7 2 9 11.59 4.04 -7 -2 9 -6.18 13.01 7 -2 -8 1.23 31.75 -7 -2 8 -11.16 27 -7 -2 8 33.47 23.71 -7 -2 7 127.43 43.94 -7 -2 7 131.4 44.48 7 -2 -6 360.84 84.33 7 -2 -6 398.83 77.18 -7 2 6 97.4 73.01 -7 -2 6 366.68 69.11 -7 2 6 404.86 84.11 -7 2 5 63 35.8 7 -2 -5 76.94 32.18 7 -2 -5 65.6 28.55 -7 2 5 9.2 38.95 -7 2 5 91.93 31.52 -7 2 5 68.65 19.82 7 -3 -10 -0.03 23.54 -7 -3 10 -19.1 17.46 -7 3 10 -10.39 42.14 7 -3 -9 0.13 10.59 -7 3 9 17.43 10.38 -7 -3 9 25.3 15.26 7 -3 -8 -10.25 14.75 -7 -3 8 2.3 30.19 -7 3 8 51.89 34.27 -7 3 8 0.02 34.56 -7 3 7 38.86 10.99 -7 3 7 3.17 46.79 -7 -3 7 72.27 36.05 -7 -3 7 79.38 35.34 7 -3 -6 56.94 43.35 7 -3 -6 47.42 19.05 -7 3 6 -1.25 11.21 -7 3 6 13.8 13.45 -7 3 6 45.57 29.11 -7 -3 5 3.81 1.81 7 3 -5 -13.96 16.02 7 -3 -5 32.24 34.3 7 -3 -5 20.43 7.15 -7 3 5 2.09 32.14 -7 3 5 -20.07 12.57 -7 3 5 37.4 22.45 7 -4 -9 -7.08 10.11 -7 4 9 66.07 36.98 -7 -4 9 52.92 38.93 -7 -4 8 26.69 20.38 -7 4 8 0.03 13.78 -7 4 7 517.25 111.17 -7 -4 7 444.77 96.76 -7 4 7 586.46 127.2 7 -4 -6 193.52 63.7 7 -4 -6 72.09 27.3 -7 4 6 134.58 55.57 -7 4 6 196.25 66.61 -7 4 6 161.95 58.7 -7 4 5 60.47 38.95 7 -4 -5 30.36 7.09 7 -4 -5 23.07 6.25 -7 4 5 71.44 40.23 -7 4 5 49.82 31.65 -7 4 4 261.28 78.77 7 -4 -4 297.65 87.25 -7 -5 8 17.38 8.83 -7 5 8 -37.64 39.79 -7 5 7 127.86 77.26 -7 5 7 124.74 60.78 -7 5 6 107.99 59.55 7 -5 -6 165.86 72.48 -7 5 6 166.21 65.61 7 -5 -5 2.52 16.18 7 -5 -5 43.45 59.45 -7 5 5 -6.06 21.15 -7 5 5 -0.64 16.4 -7 5 5 24.08 25.61 7 -5 -4 114.13 38.26 7 -5 -4 71.37 36.65 -7 5 4 58.16 40.33 -7 5 4 83.57 35.77 -7 6 6 -11.19 51.38 7 -6 -6 48.97 58.39 -7 6 6 6.52 32.64 7 -6 -5 -65.97 55.92 -7 6 5 -39.58 40.09 -8 0 10 39.35 29.97 -8 0 9 0.18 9.29 -8 0 8 65.95 50.54 8 0 -6 12.28 18.18 8 0 -6 -4.51 14.17 -8 0 6 0.35 21.09 -8 0 6 -20.49 19.88 -8 0 6 45.48 35.01 -8 1 10 -2.4 22.01 -8 -1 9 9.35 31.14 -8 1 9 -22.3 27.87 -8 -1 8 11.78 15.84 -8 1 7 0.12 22.79 8 1 -6 39.37 40.9 8 -1 -6 21.26 14.9 -8 -1 6 -3.33 22.47 8 -1 -6 3.37 21.37 -8 1 6 -7.68 25.92 -8 1 6 -0.01 21.59 -8 1 6 0.01 16.95 -8 -2 9 -2.88 16.96 -8 2 9 -25.09 13.02 -8 -2 8 5.4 6.01 -8 -2 7 105.32 55.15 8 -2 -7 55.87 47.99 8 -2 -7 41.53 23.24 -8 2 7 0.47 21.44 -8 2 7 -0.42 38.22 -8 2 6 24.13 17.54 8 -2 -6 -46.79 52.41 8 -2 -6 -20 30.78 -8 2 6 0.02 28.74 -8 -2 6 24.4 33 -8 3 9 -20.76 18.52 -8 3 8 -62.27 47.2 -8 3 8 263.28 78.23 8 -3 -7 33.7 42.16 8 -3 -7 -50.19 42.66 -8 3 7 0.04 8.56 -8 3 7 29.05 47.57 8 -3 -6 -34.74 33.76 8 -3 -6 67.47 46.45 -8 3 6 -49.2 32.02 -8 3 6 47.52 46.43 -8 4 8 63.58 49.38 -8 4 7 0.03 47.21 -8 4 7 55.08 44.18 8 -4 -7 68 43.91 8 -4 -6 35.43 54.06 8 -4 -6 73.41 52.06 -8 4 6 0.02 29.6 -8 4 6 61.69 36.43 -8 5 7 35.29 34.97 8 -5 -7 7.55 8.43 -8 5 7 83.59 64.29 8 -5 -6 -54.8 42.5 8 -5 -6 28.69 33.68 -8 5 6 -45.49 29.29 -8 5 6 -52.38 52.98 -9 0 9 94.32 44.48 -9 0 7 -29.66 32.1 -9 1 9 69.48 51.89 -9 1 8 -42.93 36.79 -9 -1 8 -1.21 26.84 9 -1 -7 24.11 39.06 -9 1 7 11.34 35.13 -9 2 8 22.11 27.87 9 -2 -7 115.74 90.09 -9 2 7 3.69 30.17 -9 3 8 -15.81 10.79 -9 3 7 25.3 20.07 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 115.5(18) . . ? O1 C17 C1 120.4(16) . . ? C18 C17 C1 124(3) . . ? 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 125(3) . . ? C14 C1 C17 117.1(16) . . ? C14 C1 C2 117.8(18) . . ? C1 C2 C10 121.6(18) . . ? C1 C2 C15 120(2) . . ? C10 C2 C15 117.9(12) . . ? C2 C10 H10 118.4 . . ? C11 C10 C2 123.2(17) 3_666 . ? C11 C10 H10 118.4 3_666 . ? C10 C11 H11 119.7 3_666 . ? C10 C11 C12 121(2) 3_666 . ? C12 C11 H11 119.7 . . ? C13 C12 C11 122(2) . . ? C15 C12 C11 117.3(12) . . ? C15 C12 C13 120.6(17) . . ? C12 C13 H13 120.7 . . ? C12 C13 C14 119(2) . . ? C14 C13 H13 120.7 . . ? C1 C14 C13 123.4(13) . . ? C1 C14 H14 118.3 . . ? C13 C14 H14 118.3 . . ? C2 C15 C15 116(3) . 3_666 ? C12 C15 C2 119.0(13) . . ? C12 C15 C15 125(2) . 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 1.24(4) . ? C17 C18 1.484(18) . ? C17 C1 1.49(3) . ? C18 H18A 1.0831 . ? C18 H18B 1.0831 . ? C18 H18C 1.0831 . ? C1 C2 1.40(2) . ? C1 C14 1.34(5) . ? C2 C10 1.45(4) . ? C2 C15 1.46(3) . ? C10 H10 1.0770 . ? C10 C11 1.349(16) 3_666 ? C11 C10 1.349(16) 3_666 ? C11 H11 1.0770 . ? C11 C12 1.47(2) . ? C12 C13 1.402(17) . ? C12 C15 1.35(4) . ? C13 H13 1.0770 . ? C13 C14 1.42(2) . ? C14 H14 1.0770 . ? C15 C15 1.47(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 -35(2) . . . . ? O1 C17 C1 C14 143(3) . . . . ? C17 C1 C2 C10 -5(2) . . . . ? C17 C1 C2 C15 178.8(9) . . . . ? C17 C1 C14 C13 -176.2(7) . . . . ? C18 C17 C1 C2 144.1(19) . . . . ? C18 C17 C1 C14 -38.3(17) . . . . ? C1 C2 C10 C11 -177.8(9) . . . 3_666 ? C1 C2 C15 C12 -4(2) . . . . ? C1 C2 C15 C15 179.7(12) . . . 3_666 ? C2 C1 C14 C13 2(3) . . . . ? C10 C2 C15 C12 179.2(14) . . . . ? C10 C2 C15 C15 3(2) . . . 3_666 ? C10 C11 C12 C13 177.5(8) 3_666 . . . ? C10 C11 C12 C15 1(2) 3_666 . . . ? C11 C12 C13 C14 -178.5(9) . . . . ? C11 C12 C15 C2 -178.7(7) . . . . ? C11 C12 C15 C15 -3(3) . . . 3_666 ? C12 C13 C14 C1 -1(2) . . . . ? C13 C12 C15 C2 5(2) . . . . ? C13 C12 C15 C15 -179.8(10) . . . 3_666 ? C14 C1 C2 C10 177.6(14) . . . . ? C14 C1 C2 C15 1(2) . . . . ? C15 C2 C10 C11 -1(2) . . . 3_666 ? C15 C12 C13 C14 -2(2) . . . . ?