#------------------------------------------------------------------------------ #$Date: 2024-07-27 03:50:06 +0300 (Sat, 27 Jul 2024) $ #$Revision: 293561 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249114.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_7249114 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 '2(C10 H7 O)' _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 2ybc' _space_group_name_H-M_alt 'P 1 21/c 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 96.68(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.901(2) _cell_length_b 22.685(5) _cell_length_c 6.897(11) _cell_measurement_reflns_used 825 _cell_measurement_temperature 292.3(5) _cell_measurement_theta_max 29.9840 _cell_measurement_theta_min 2.7450 _cell_volume 1228(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)' _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 2000000 _diffrn_ambient_temperature 292.15 _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 0.492 _diffrn_measured_fraction_theta_max 0.479 _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 -44.00 26.00 0.50 25.00 -- 2.10 13.00 -3.00 140 2 \w -22.00 4.00 0.50 75.00 -- 18.10 -19.00-150.00 52 3 \w -7.00 18.00 0.50 75.00 -- 18.10 53.00 162.00 50 4 \w -7.00 18.00 0.50 75.00 -- 18.10 53.00 -17.00 50 5 \w 6.00 31.00 0.50 75.00 -- 18.10 13.00 -3.00 50 6 \w -18.00 8.00 0.50 75.00 -- -19.97 -26.00 7.00 52 7 \w -10.00 11.00 0.50 75.00 -- -19.97 -70.00-157.00 42 8 \w -18.00 7.00 0.50 75.00 -- -19.97 -53.00 17.00 50 ; _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 50 deg.' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1322 _diffrn_reflns_av_unetI/netI 0.1659 _diffrn_reflns_Laue_measured_fraction_full 0.492 _diffrn_reflns_Laue_measured_fraction_max 0.479 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 4771 _diffrn_reflns_point_group_measured_fraction_full 0.492 _diffrn_reflns_point_group_measured_fraction_max 0.479 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 2.595 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.27933 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021) 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 1.549 _exptl_crystal_description plate _exptl_crystal_F_000 600 _exptl_crystal_preparation 'Mounted in a Diamond-Anvil Cell using paratone oil as pressure medium.' _exptl_crystal_pressure_history 'Pressurized to 1.98 GPa.' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.278 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.059 _refine_ls_extinction_coef 0.011(10) _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 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 202 _refine_ls_number_reflns 1204 _refine_ls_number_restraints 108 _refine_ls_restrained_S_all 0.995 _refine_ls_R_factor_all 0.2403 _refine_ls_R_factor_gt 0.1015 _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^)+(0.1658P)^2^+0.3370P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2506 _refine_ls_wR_factor_ref 0.3586 _reflns_Friedel_coverage 0.000 _reflns_number_gt 436 _reflns_number_total 1204 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2pAPb_2p0GPa.res in P2(1)/c REM Old TITL c2_p2_fin in P21/c #14 REM SHELXT solution in P2(1)/c: R1 0.288, Rweak 0.150, Alpha 0.156 REM 0.720 for 29 systematic absences, Orientation as input REM Formula found by SHELXT: C20 O2 CELL 0.71073 7.9013 22.6852 6.8974 90 96.677 90 ZERR 4 0.002 0.0047 0.011 0 0.054 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O UNIT 80 56 8 RIGU C1B C2B C3B C4B C5B C6B C7B C8B RIGU C1A C2A C3A C4A C5A C6A C7A C8A L.S. 20 PLAN 5 TEMP 19 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.165800 0.337000 EXTI 0.010650 FVAR 1.02299 O1A 3 0.602878 0.291652 0.527358 11.00000 0.10187 0.04915 = 0.18348 -0.01251 0.06206 -0.00849 C1A 1 0.399666 0.395163 0.535074 11.00000 0.06309 0.03310 = 0.03041 -0.00244 0.00867 -0.01802 AFIX 43 H1A 2 0.386187 0.354433 0.533583 11.00000 -1.20000 AFIX 0 C2A 1 0.558127 0.419607 0.482152 11.00000 0.05649 0.04714 = 0.04128 -0.00692 0.01263 -0.00517 C3A 1 0.569575 0.482162 0.479303 11.00000 0.05561 0.04486 = 0.04693 -0.00422 0.01157 -0.00760 C4A 1 0.716309 0.510311 0.416427 11.00000 0.05828 0.05309 = 0.03052 -0.01282 0.00580 -0.01786 C5A 1 0.725567 0.571976 0.415006 11.00000 0.06342 0.04952 = 0.07119 -0.00989 0.01041 -0.01153 AFIX 43 H5A 2 0.822374 0.590103 0.377962 11.00000 -1.20000 AFIX 0 C6A 1 0.852373 0.474927 0.372000 11.00000 0.05517 0.06104 = 0.03165 -0.00293 0.01302 -0.01013 AFIX 43 H6A 2 0.951537 0.492637 0.339853 11.00000 -1.20000 AFIX 0 C7A 1 0.841219 0.414965 0.375307 11.00000 0.06056 0.06641 = 0.05075 -0.00926 0.01697 -0.01200 AFIX 43 H7A 2 0.930413 0.393047 0.335372 11.00000 -1.20000 AFIX 0 C8A 1 0.701799 0.384746 0.435994 11.00000 0.05572 0.05403 = 0.03110 -0.00663 0.00940 -0.00622 C9A 1 0.707325 0.320336 0.452693 11.00000 0.05927 0.04893 = 0.09376 0.00129 0.01324 -0.00354 C10A 1 0.849191 0.287868 0.373108 11.00000 0.08690 0.06124 = 0.13517 0.01163 0.03019 0.02299 AFIX 137 H10A 2 0.875503 0.252789 0.448481 11.00000 -1.50000 H10B 2 0.948225 0.312643 0.380324 11.00000 -1.50000 H10C 2 0.814774 0.277361 0.239511 11.00000 -1.50000 AFIX 0 O1B 3 0.075186 0.152746 0.498067 11.00000 0.04732 0.05995 = 0.18324 -0.01498 0.00477 0.00708 C1B 1 0.213823 0.034701 0.598896 11.00000 0.04302 0.04864 = 0.03894 0.00031 0.00258 0.00355 AFIX 43 H1B 2 0.123038 0.055966 0.637984 11.00000 -1.20000 AFIX 0 C2B 1 0.358761 0.066253 0.534473 11.00000 0.03849 0.04395 = 0.04471 0.00624 0.00617 0.00193 C3B 1 0.501371 0.031374 0.493101 11.00000 0.04263 0.03986 = 0.07027 -0.00989 0.00684 -0.00144 C4B 1 0.649000 0.060623 0.437786 11.00000 0.04319 0.04831 = 0.09483 -0.00319 0.01630 -0.00138 C5B 1 0.790373 0.025376 0.397415 11.00000 0.04136 0.04571 = 0.06702 -0.00281 0.00493 -0.00307 AFIX 43 H5B 2 0.888869 0.044048 0.367527 11.00000 -1.20000 AFIX 0 C6B 1 0.655732 0.121424 0.439841 11.00000 0.04287 0.04561 = 0.10226 -0.00411 0.01930 -0.00065 AFIX 43 H6B 2 0.754236 0.140556 0.412225 11.00000 -1.20000 AFIX 0 C7B 1 0.516660 0.154186 0.482790 11.00000 0.05180 0.04213 = 0.08384 0.01127 0.01975 0.00076 AFIX 43 H7B 2 0.523604 0.195108 0.481811 11.00000 -1.20000 AFIX 0 C8B 1 0.368685 0.128017 0.526819 11.00000 0.04975 0.03771 = 0.06148 0.00243 0.01600 0.00335 C9B 1 0.221365 0.166572 0.559479 11.00000 0.05820 0.03614 = 0.17434 0.00270 0.03640 0.00202 C10B 1 0.256018 0.223461 0.659382 11.00000 0.07065 0.06350 = 0.12163 0.00612 0.03094 0.01188 AFIX 137 H10D 2 0.159764 0.249105 0.630286 11.00000 -1.50000 H10E 2 0.354915 0.241242 0.615188 11.00000 -1.50000 H10F 2 0.275952 0.217100 0.797756 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2pAPb_2p0GPa.res in P2(1)/c REM R1 = 0.1015 for 436 Fo > 4sig(Fo) and 0.2403 for all 1204 data REM 202 parameters refined using 108 restraints END WGHT 0.1659 0.3187 REM Highest difference peak 0.278, deepest hole -0.209, 1-sigma level 0.059 Q1 1 0.3744 0.0609 0.5867 11.00000 0.05 0.24 Q2 1 0.9660 0.5617 0.2897 11.00000 0.05 0.22 Q3 1 0.9888 0.3834 0.3321 11.00000 0.05 0.20 Q4 1 0.4489 0.3286 0.5723 11.00000 0.05 0.19 Q5 1 0.5254 0.0913 0.5589 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.1015 for 436 Fo > 4sig(Fo) and 0.2403 for all 4858 data REM 202 parameters refined using n/a restraints REM Highest difference peak 0.28, deepest hole -0.21 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2403 REM R1_gt = 0.1015 REM wR_ref = 0.3586 REM GOOF = 1.034 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 4858 REM Reflections_gt = 436 REM Parameters = 202 REM Hole = -0.21 REM Peak = 0.28 REM Flack = n/a ; _cod_data_source_file d4cp02368d2.cif _cod_data_source_block 2papb_2p0gpa _cod_database_code 7249114 _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. ; _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 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A 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: C1A(H1A), C5A(H5A), C6A(H6A), C7A(H7A), C1B(H1B), C5B(H5B), C6B(H6B), C7B(H7B) 3.b Idealised Me refined as rotating group: C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F) ; _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, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 O1A O 0.6029(9) 0.2917(3) 0.527(2) 0.108(8) Uani 1 1 d . . . . . C1A C 0.3997(10) 0.3952(3) 0.535(3) 0.042(7) Uani 1 1 d . U . . . H1A H 0.3862 0.3544 0.5336 0.050 Uiso 1 1 calc R U . . . C2A C 0.5581(10) 0.4196(3) 0.482(3) 0.048(7) Uani 1 1 d . U . . . C3A C 0.5696(9) 0.4822(3) 0.479(3) 0.049(7) Uani 1 1 d . U . . . C4A C 0.7163(11) 0.5103(3) 0.416(3) 0.047(7) Uani 1 1 d . U . . . C5A C 0.7256(12) 0.5720(3) 0.415(3) 0.061(9) Uani 1 1 d . U . . . H5A H 0.8224 0.5901 0.3780 0.073 Uiso 1 1 calc R U . . . C6A C 0.8524(11) 0.4749(3) 0.372(3) 0.049(7) Uani 1 1 d . U . . . H6A H 0.9515 0.4926 0.3399 0.058 Uiso 1 1 calc R U . . . C7A C 0.8412(11) 0.4150(4) 0.375(3) 0.058(7) Uani 1 1 d . U . . . H7A H 0.9304 0.3930 0.3354 0.070 Uiso 1 1 calc R U . . . C8A C 0.7018(11) 0.3847(3) 0.436(3) 0.047(7) Uani 1 1 d . U . . . C9A C 0.7073(12) 0.3203(3) 0.453(3) 0.067(10) Uani 1 1 d . . . . . C10A C 0.8492(13) 0.2879(4) 0.373(4) 0.093(11) Uani 1 1 d . . . . . H10A H 0.8755 0.2528 0.4485 0.140 Uiso 1 1 calc R U . . . H10B H 0.9482 0.3126 0.3803 0.140 Uiso 1 1 calc R U . . . H10C H 0.8148 0.2774 0.2395 0.140 Uiso 1 1 calc R U . . . O1B O 0.0752(7) 0.1527(2) 0.4981(19) 0.098(7) Uani 1 1 d . . . . . C1B C 0.2138(10) 0.0347(3) 0.599(3) 0.044(7) Uani 1 1 d . U . . . H1B H 0.1230 0.0560 0.6380 0.052 Uiso 1 1 calc R U . . . C2B C 0.3588(9) 0.0663(3) 0.534(3) 0.042(6) Uani 1 1 d . U . . . C3B C 0.5014(10) 0.0314(3) 0.493(3) 0.051(7) Uani 1 1 d . U . . . C4B C 0.6490(10) 0.0606(3) 0.438(3) 0.061(7) Uani 1 1 d . U . . . C5B C 0.7904(9) 0.0254(3) 0.397(3) 0.051(7) Uani 1 1 d . U . . . H5B H 0.8889 0.0440 0.3675 0.062 Uiso 1 1 calc R U . . . C6B C 0.6557(10) 0.1214(3) 0.440(3) 0.063(8) Uani 1 1 d . U . . . H6B H 0.7542 0.1406 0.4122 0.075 Uiso 1 1 calc R U . . . C7B C 0.5167(10) 0.1542(3) 0.483(3) 0.058(7) Uani 1 1 d . U . . . H7B H 0.5236 0.1951 0.4818 0.070 Uiso 1 1 calc R U . . . C8B C 0.3687(10) 0.1280(3) 0.527(3) 0.049(7) Uani 1 1 d . U . . . C9B C 0.2214(11) 0.1666(3) 0.559(3) 0.088(11) Uani 1 1 d . . . . . C10B C 0.2560(13) 0.2235(3) 0.659(3) 0.084(13) Uani 1 1 d . . . . . H10D H 0.1598 0.2491 0.6303 0.126 Uiso 1 1 calc R U . . . H10E H 0.3549 0.2412 0.6152 0.126 Uiso 1 1 calc R U . . . H10F H 0.2760 0.2171 0.7978 0.126 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.102(5) 0.049(4) 0.18(3) -0.013(6) 0.062(9) -0.008(4) C1A 0.063(4) 0.033(4) 0.03(2) -0.002(6) 0.009(7) -0.018(3) C2A 0.056(4) 0.047(4) 0.04(2) -0.007(5) 0.013(7) -0.005(3) C3A 0.056(4) 0.045(4) 0.05(2) -0.004(5) 0.012(8) -0.008(3) C4A 0.058(4) 0.053(4) 0.03(2) -0.013(5) 0.006(7) -0.018(3) C5A 0.063(5) 0.050(4) 0.07(3) -0.010(6) 0.010(9) -0.012(3) C6A 0.055(4) 0.061(4) 0.03(2) -0.003(6) 0.013(7) -0.010(3) C7A 0.061(5) 0.066(4) 0.05(2) -0.009(6) 0.017(8) -0.012(3) C8A 0.056(4) 0.054(4) 0.03(2) -0.007(6) 0.009(7) -0.006(3) C9A 0.059(5) 0.049(5) 0.09(3) 0.001(8) 0.013(9) -0.004(4) C10A 0.087(7) 0.061(6) 0.14(4) 0.012(11) 0.030(11) 0.023(5) O1B 0.047(3) 0.060(3) 0.18(2) -0.015(6) 0.005(6) 0.007(3) C1B 0.043(4) 0.049(4) 0.04(2) 0.000(6) 0.003(7) 0.004(3) C2B 0.038(3) 0.044(4) 0.04(2) 0.006(5) 0.006(6) 0.002(3) C3B 0.043(3) 0.040(4) 0.07(2) -0.010(5) 0.007(6) -0.001(3) C4B 0.043(4) 0.048(4) 0.09(2) -0.003(5) 0.016(7) -0.001(3) C5B 0.041(4) 0.046(4) 0.07(2) -0.003(6) 0.005(7) -0.003(3) C6B 0.043(4) 0.046(4) 0.10(2) -0.004(5) 0.019(7) -0.001(3) C7B 0.052(4) 0.042(4) 0.08(2) 0.011(6) 0.020(7) 0.001(3) C8B 0.050(4) 0.038(4) 0.06(2) 0.002(5) 0.016(7) 0.003(3) C9B 0.058(5) 0.036(5) 0.17(3) 0.003(8) 0.036(9) 0.002(4) C10B 0.071(6) 0.064(6) 0.12(4) 0.006(8) 0.031(11) 0.012(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' 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 4 0 30.65 7.98 0 -4 0 30.72 8.07 0 -5 0 0.93 4.04 0 5 0 0.5 4.66 0 -6 0 365.38 22.38 0 -6 0 350.18 27.02 0 6 0 322.84 34.26 0 6 0 349.43 20.67 0 -6 0 339.24 26.89 0 -6 0 323.56 34.08 0 -7 0 -1.07 1.94 0 7 0 -2.03 1.9 0 -7 0 -2.14 1.55 0 -7 0 4.92 4.2 0 7 0 -2.65 2.31 0 7 1 4195.89 203.59 0 7 -1 4226.47 155.21 0 7 1 4267.7 129.3 0 7 1 4273.8 128.97 0 -8 0 16.04 11.02 0 8 0 14.03 5.22 0 -8 0 11.03 6.59 0 -8 0 6.32 4.21 0 8 0 10.33 7.44 0 8 1 247.31 30.11 0 8 1 251.81 46.7 0 8 -1 251.45 37.46 0 -8 1 262.94 52.37 0 -8 1 252.57 29.01 0 8 2 -109.15 64.05 0 -9 0 -17.8 9.75 0 9 0 -7.68 6.48 0 9 0 -6.71 13.96 0 -9 0 -6.58 9.91 0 -9 1 6888.8 148.33 0 -9 1 6987.46 252.94 0 9 -1 7089.82 208.19 0 9 1 6900.59 166.92 0 9 1 6827.93 233.87 0 -9 1 6716.97 241.11 0 10 0 56.01 20.26 0 -10 0 30.99 13.56 0 10 0 47.28 12.26 0 -10 0 19.59 2.35 0 10 1 124.28 19.86 0 10 1 118.06 27.96 0 -10 1 126.13 32.16 0 10 -1 129.32 21.1 0 10 -1 129.09 30.13 0 -10 1 134.4 19.87 0 -11 0 123.87 36.17 0 11 0 57.57 15.4 0 -11 0 85.29 24.45 0 11 -1 5677.54 159.98 0 -11 1 5619.9 134.12 0 11 -1 5620.64 174.5 0 -11 1 5805.15 237.59 0 11 1 5638.16 160.4 0 11 1 5658.23 210.76 0 -11 1 5772.96 225.28 0 11 2 465.93 64.37 0 11 2 506.15 64.5 0 11 -2 468.46 74.54 0 -12 0 145.38 30.96 0 -12 0 121.59 30.99 0 12 0 139.65 20.38 0 -12 0 109.1 19.87 0 12 -1 -1.66 2.75 0 -12 1 28.61 22 0 12 -1 41.54 18.64 0 12 1 -6.78 7.39 0 -12 -1 14.04 28.19 0 -12 1 -26.23 20.98 0 12 2 -23.48 21.18 0 12 2 -5.68 11.06 0 -13 0 4.66 9.26 0 -13 0 -9.22 6.44 0 -13 0 -18.36 13.56 0 -13 1 3.78 11.99 0 -13 1 15.33 17.05 0 -13 -1 -1.18 7.47 0 13 1 5.9 5.04 0 13 2 99.91 40.15 0 -13 2 58.25 17.65 0 -14 0 191.88 46.91 0 -14 0 227.43 38.21 0 -14 0 196.71 40.3 0 -14 -1 36.62 30.65 0 14 1 82.07 22.97 0 -14 1 104.92 33.22 0 -14 1 112.92 38.51 0 -14 2 24.83 20.23 0 -14 2 28.03 14.08 0 14 2 17.13 21.07 0 -15 0 10.91 15.92 0 -15 0 0.15 11.49 0 -15 0 0.06 0.97 0 -15 -1 62.89 39.46 0 -15 1 31.23 40.26 0 15 1 151.37 36.99 0 -15 1 105.32 35.77 0 -15 2 -12.54 10.81 0 15 -2 -14.52 13.46 0 -15 2 4.73 13.56 0 15 2 13.7 21.74 0 15 -2 0.01 1.61 0 -16 0 563.23 64.64 0 -16 0 522.12 73.76 0 -16 -1 9.86 14.46 0 -16 -1 22.88 7.84 0 -16 1 -2.39 14.06 0 16 1 0.67 9.79 0 16 2 -46.17 13.14 0 -16 2 1.77 6.53 0 16 -2 -48.69 22.1 0 16 -2 -36.12 21.23 0 -16 2 16.09 26.11 0 16 2 -8.57 17.23 0 -17 0 -16.03 21.86 0 -17 0 14.98 11.47 0 17 1 10.86 7.47 0 17 1 24.56 11.71 0 -17 1 3.21 25.84 0 -17 1 11.73 14.25 0 -17 -1 7.72 5.98 0 -17 -1 3 2.52 0 -17 1 21.13 9.19 0 17 2 20.64 3.74 0 17 -2 31.44 16.3 0 -17 2 1.65 25.82 0 17 2 41.28 22.75 0 17 -2 53.6 21.53 0 -18 0 -26.7 8.09 0 -18 0 -19.3 16.06 0 18 1 -23.87 20.99 0 -18 -1 -1 12.19 0 18 1 -23.3 9.19 0 -18 1 -0.16 14.87 0 -18 1 -13.44 19.29 0 -18 1 27.97 15.05 0 18 2 3.93 14.06 0 -18 2 -2.67 41.95 0 18 3 -0.15 31.76 0 -19 0 33.05 27.97 0 -19 0 33.3 20.1 0 -19 0 -3.94 14.03 0 -19 1 -1.79 22.22 0 19 1 0.93 1.9 0 -19 1 -13.68 11.8 0 19 1 4.8 4.14 0 19 2 -20.73 8.24 0 19 -3 6.72 17.45 0 19 3 -35.07 40.62 0 -20 0 408.74 66.54 0 -20 0 279.45 71.58 0 -20 1 42.75 31.79 0 -20 1 0.93 8.37 0 20 1 8.12 10.14 0 -20 -1 0.01 16.97 0 -20 1 1.4 11.8 0 20 3 21.41 26.83 0 -21 0 36.58 28.48 0 -21 0 -23.83 19.5 0 -21 0 14.45 34.77 0 -21 1 -5.46 21.14 0 -21 -1 -1.44 13.73 0 -21 1 41.07 40.54 0 -21 1 15.65 16.9 0 21 2 -19.83 21.6 0 -21 -2 -33.41 22.75 0 -21 2 2.91 59.88 0 -21 3 8.54 29.73 0 21 3 2.6 11.23 0 -22 0 122.06 93.55 0 -22 0 379.06 109.1 0 -22 -1 27.52 41.5 0 -22 1 -12.02 32.65 0 -22 1 54.73 27.63 0 -22 1 3.84 28.02 0 -22 2 36.54 91.02 0 22 2 232.3 71.76 0 -22 -2 306.72 92.21 0 22 3 45.48 36.34 0 -22 3 20.4 44.76 0 -23 0 -4.93 23.03 0 -23 0 6.63 20.56 0 -23 1 7.16 15.22 0 -23 -1 2.18 42.53 0 -23 1 -11.81 12.3 0 -23 -1 10.82 6.76 0 23 2 0 10.14 0 -23 2 -6.03 13.06 0 -24 0 5.03 27.39 0 -24 -1 8.95 23.83 0 -24 -1 -10.6 18.89 0 -24 1 1.56 17.14 0 -24 1 -3.22 23.7 0 -24 2 -0.01 14.31 0 -25 0 -2.66 24.87 0 -25 1 13.46 24.52 0 -25 -1 28.9 43.54 0 -25 -1 4.14 37.36 0 -25 2 20.66 22.04 0 -26 0 -11.04 27.07 0 -26 -1 -3.89 34.7 0 -26 -1 -6.25 15.67 0 -26 1 2.58 26.14 0 -26 2 7.63 27.93 0 -26 -2 -4.5 45.02 0 -26 3 -1.4 9.59 0 -27 0 155.21 115.16 0 -27 0 8.5 28.23 0 -27 -1 28.77 62.61 0 -27 1 1.5 43.94 0 -27 1 22.74 22 0 -27 -1 1.28 32.38 0 -27 2 -9.37 31.14 0 -27 -2 -12.61 33.98 0 -28 0 10.5 51.66 0 -28 -1 16.69 28.84 0 -28 -1 18.22 53.71 0 -28 1 29.95 31.48 -1 0 0 9999 152.05 1 0 0 9975.03 187.08 1 1 0 178.24 28.81 -1 1 0 151.1 18.18 -1 1 0 147.75 21.95 -1 -1 0 162.34 23.62 1 -1 0 171.57 25.96 -1 2 0 1015.43 51.08 -1 -2 0 1071.69 56.31 1 2 0 990.42 66.16 1 -2 0 1005.66 49.14 -1 2 0 983.88 43.01 1 -3 0 2.05 1.48 -1 -3 0 4.33 4.61 1 3 0 6.59 5.78 -1 -4 1 3022.62 100.38 1 -4 0 475.41 28.59 1 4 0 446.85 49.92 -1 -4 0 456.08 53.39 -1 -4 0 456.96 41.91 1 4 1 2455.39 187.19 1 4 1 2414.37 112.24 -1 5 1 774.25 55.94 -1 -5 1 804.73 51.3 -1 -5 1 724.31 84.82 -1 -5 0 51 19.42 1 -5 0 45.24 10.19 1 5 0 50.76 17.96 -1 -5 0 53 14.69 1 5 1 7.5 5.59 1 5 1 -10.07 17.44 -1 -6 1 277.82 50.99 -1 -6 1 285.93 30.18 -1 -6 1 264.08 41.66 -1 6 1 289.69 30.52 -1 6 1 259.95 29.75 -1 -6 0 377.95 52.75 -1 -6 0 411.99 42.62 1 6 0 355.19 48.58 1 -6 0 383.54 32.53 -1 6 -1 1230.4 78.01 -1 6 -1 1256.79 88.22 1 6 1 1225.17 73.57 1 6 1 1215.33 70.94 1 6 1 1249.12 122.45 -1 -7 1 -4.73 4.46 -1 7 1 -2.65 2.87 -1 7 1 2.48 2.47 -1 -7 1 -1.64 3.45 1 -7 0 25.48 6.69 1 7 0 20.59 15.13 1 7 0 19.75 4.51 1 -7 0 29.37 10.35 -1 -7 0 34.57 16.14 1 -7 0 21.79 8.24 -1 -7 0 29.31 12.3 1 7 1 -7.93 10.33 -1 7 -1 4.46 3.16 1 7 1 1.62 3.9 -1 7 -1 11.62 6.57 1 7 1 7.63 5.97 1 7 2 -21.75 49.45 -1 -8 1 42.59 18.46 1 -8 -1 -3.97 13.02 -1 8 1 19.83 7.06 1 8 -1 26.07 12.32 -1 8 1 33.88 9.69 -1 -8 1 30.95 10.3 -1 -8 1 38.17 19.66 -1 -8 0 -8.53 15.21 1 -8 0 3.61 4.83 1 -8 0 -15.55 9.79 1 -8 0 -11.69 7.65 -1 -8 0 -0.7 7.35 1 8 0 8.12 10.86 1 8 1 34.94 11.98 -1 8 -1 29.77 10.28 1 8 1 13.19 5.24 -1 8 -1 17.77 3.17 1 -9 -1 10.57 11.33 -1 -9 1 36.36 17.89 -1 -9 1 51.61 14.13 -1 -9 1 45.09 17.99 -1 9 1 48.53 12.32 -1 9 1 32.19 8.59 1 9 0 172.56 38.26 -1 -9 0 175.47 33.26 1 -9 0 274.94 27.36 1 -9 0 184.76 27.94 -1 -9 0 279.07 36.51 1 -9 0 282.91 34.13 -1 -9 0 239.67 49.52 1 9 1 578.39 51.55 1 9 1 518.62 74.87 -1 9 -1 585.27 60.86 -1 9 -1 560.24 57.96 -1 10 2 157.48 37.32 -1 -10 2 150.32 29.91 -1 -10 1 41.17 22.49 -1 -10 1 22.75 18.2 1 10 -1 25.14 14.29 -1 10 1 49.47 17.87 -1 -10 0 261.12 45.15 -1 -10 0 220.46 46.72 1 10 0 236.74 46.17 1 -10 0 223.08 30.38 1 -10 0 261.23 23.14 1 -10 0 207.75 23.58 1 -10 0 243.63 36.82 -1 -10 0 223.07 32.46 -1 10 -1 137.97 37.03 1 10 1 69.61 35.11 1 10 1 110.15 30.04 1 10 2 406.22 63.22 1 10 2 476.15 70.21 1 10 2 393.06 93.69 -1 -11 2 80.88 37.17 -1 11 2 85.47 20.66 -1 11 2 85.3 20.85 -1 -11 2 86.58 24.56 1 11 -1 -2.79 14.39 -1 -11 1 -9.28 9.02 -1 -11 1 10.9 5.14 -1 11 1 -18.27 13.47 1 11 0 2204.5 86.62 1 -11 0 2181.94 68.95 -1 -11 0 2180.31 159.36 1 -11 0 2101.31 110.65 1 -11 0 2318.78 104.86 -1 -11 0 2242.06 109.85 1 11 0 1988.89 144.53 1 -11 0 2140.62 86.66 1 11 1 2775.81 120.77 1 11 1 2602.95 173.39 1 11 2 899.26 132.68 -1 12 2 147.81 32.18 -1 12 2 84.66 20.29 -1 -12 1 24.63 16.33 -1 12 1 -0.07 3.42 1 12 -1 -0.94 10.18 -1 -12 1 -13.43 19.17 1 12 0 231.92 29.48 1 12 0 212.74 48.63 -1 -12 0 277.43 49.92 1 -12 0 247.46 41.25 1 -12 0 255.81 24.69 -1 -12 0 231.65 54.83 1 -12 0 280.69 37.03 1 -12 0 244.93 32.2 -1 -12 0 233.78 37.37 1 -12 1 6.31 1.91 1 -12 1 8 7.54 1 -12 1 28.97 23.26 1 12 1 18.63 14.69 1 12 2 119.44 46.1 -1 -13 2 31.63 12.34 1 13 -2 10.25 11.77 -1 13 2 23.61 10.51 -1 13 2 27.62 12.94 -1 13 2 50.06 17.53 -1 -13 2 48.05 29.01 -1 -13 1 27.37 17.46 -1 13 1 25.79 7.31 -1 -13 1 43.23 22.49 -1 -13 0 -8.22 16.94 -1 -13 0 -14.66 14.22 1 13 0 -0.85 3.59 -1 -13 0 5.66 11.24 1 13 0 -7.83 12.66 1 -13 0 -18.2 17.25 1 -13 0 0.71 1 1 -13 1 214.81 39.22 -1 -13 -1 102.67 43.35 1 13 1 180.05 47.24 1 -13 1 197.32 49.64 1 13 2 35.2 30.26 -1 13 -2 22.36 12.38 -1 -14 2 33.01 29.83 -1 -14 2 29.16 15.75 1 14 -2 10.6 23.22 -1 14 2 25.25 12.07 -1 14 2 19.6 12.54 -1 14 2 40.56 24.63 -1 -14 1 17.98 17.2 -1 14 1 21.3 9.64 -1 -14 1 10.84 15.85 1 -14 -1 5.39 9.67 1 14 0 29.03 13.01 -1 -14 0 20.06 10.62 1 14 0 18.52 12.48 1 -14 0 2.21 3.73 -1 -14 0 10.33 11.56 1 -14 0 23.02 12.81 -1 -14 0 41.17 23.09 -1 -14 0 5.7 8.9 1 -14 1 16.33 15.44 1 14 1 56.44 28.35 1 -14 1 7.52 19.62 -1 -14 -1 12.43 18.29 1 14 2 4.28 17.41 -1 14 -2 1.12 14.04 -1 15 2 175.59 27.86 1 15 -2 167.51 47.96 -1 -15 2 205.26 61.02 -1 15 2 190.08 36.69 -1 15 2 218.57 51.73 -1 -15 2 193.62 38.35 -1 -15 1 178.95 49.24 -1 -15 1 149.35 42.8 1 -15 -1 112.81 43.26 1 15 0 37.27 25.54 -1 -15 0 43.31 25.73 -1 -15 0 3.23 10.96 -1 -15 0 8.59 5.67 1 -15 0 3.43 5.3 1 -15 0 48.29 17.54 1 15 0 29 10.88 1 -15 1 17.15 19.96 -1 -15 -1 28.66 30.5 1 15 1 6.39 13.03 1 -15 1 -6.18 7.75 -1 15 -2 14.93 9.71 1 15 2 -14.7 21.35 -1 16 2 22.83 1.27 -1 -16 2 55.99 28.51 -1 -16 1 -25.59 23.94 -1 -16 1 55.27 29.77 -1 -16 0 137.17 33.73 -1 -16 0 100.36 31.69 -1 -16 0 149.6 51.36 1 16 0 99.14 34.36 1 -16 0 146.87 38.72 1 16 0 111.54 23.43 1 -16 0 179.28 34.12 -1 -16 -1 -3.44 6.17 -1 -16 -1 14.86 17.15 1 -16 1 3.15 1.72 1 -16 1 -12.86 12.44 1 16 1 10.56 14.49 1 -16 2 2.98 24.14 -1 16 -2 37.22 24.54 1 -16 2 6.73 4.58 1 16 2 4.8 19.62 -1 -17 2 -20.05 10.92 1 17 -2 -0.6 2.44 -1 17 2 2.71 3.4 1 17 -2 -23.88 16.62 -1 -17 2 -7.89 14.38 1 -17 -1 24.62 12.66 -1 -17 1 41.43 26.17 1 -17 -1 25.57 12.43 -1 -17 1 34.4 10.37 -1 -17 1 9.72 26.08 -1 -17 0 8.09 10.25 -1 -17 0 106.84 29.42 1 -17 0 74.06 21.99 -1 -17 0 37.77 51.11 1 17 0 96.82 22.79 1 -17 0 53.98 21.52 1 -17 1 136.43 51.42 -1 -17 -1 188.8 50.56 1 -17 1 25.21 31.19 1 17 1 131.15 48.62 1 -17 2 19.98 11.32 1 -17 2 -0.3 25.88 1 17 2 -15.34 32.42 -1 17 -2 10.02 5.8 1 17 3 -29.72 35.91 -1 18 3 160.67 57.03 -1 -18 2 -9.6 17.82 -1 -18 2 -9.62 4.47 1 -18 -1 -11.2 9.28 -1 -18 1 -0.83 32.56 -1 -18 1 3.45 12.12 -1 -18 1 0.29 17.78 1 18 0 -5.71 5.73 -1 -18 0 -13.74 19.42 1 -18 0 26.3 16.87 1 -18 0 20.7 15.94 -1 -18 0 42.5 22.58 1 18 1 89.49 50.08 -1 -18 -1 123.41 38.89 1 -18 1 80.4 37.27 1 -18 1 3.29 29.81 1 -18 1 111.02 30.08 1 18 2 5.85 18.18 1 -18 2 11.38 23.53 1 18 3 14.15 24.67 -1 -19 3 -0.63 16.66 -1 19 3 1.63 11.5 -1 -19 2 -34.26 61.59 -1 -19 1 2.25 43.65 -1 -19 1 46.49 21.91 -1 -19 1 9.19 14.26 1 -19 -1 100.88 28.87 1 -19 0 10.2 15.38 1 -19 0 -16.01 17.18 1 -19 0 32.86 21.08 -1 -19 0 10 37.49 -1 -19 0 16.46 19.07 -1 -19 0 44.14 26.27 -1 -19 0 0.95 16.1 1 19 1 34.9 33.93 1 19 1 50.03 21.47 -1 -19 -1 110.99 45.68 1 -19 1 42.31 27.29 1 -19 1 56.34 18.84 1 -19 1 9.89 21.89 1 -19 2 -2.82 10.15 1 19 2 -4.95 22.41 1 19 3 17.06 26.91 -1 -20 3 5.21 62.61 -1 20 3 -5.41 14.6 -1 -20 2 1.4 63.81 -1 -20 1 -6.61 31.1 -1 -20 1 -4.88 19.62 1 -20 -1 64.02 30.21 -1 -20 1 -1.92 11.69 -1 -20 0 5.08 35.03 -1 -20 0 59.5 30.08 1 -20 0 17.07 14.2 -1 -20 0 14.89 13.16 -1 -20 0 25.25 17.5 1 -20 0 34.85 14.75 1 -20 1 6.32 1.95 1 20 1 -3.89 31.67 -1 -20 -1 -22.81 20.16 1 -20 1 5.28 15.08 1 20 1 21.2 11.37 1 20 2 377.9 107.44 1 20 3 10.42 25.23 -1 21 3 17.29 18.76 -1 -21 3 0.58 58.47 -1 -21 2 4.37 43.19 -1 -21 1 0.03 11.81 1 -21 -1 40.93 32.04 -1 -21 1 -28.23 27.54 -1 -21 1 -34.36 22.06 -1 -21 0 -15.17 23.7 1 -21 0 -10.54 17.04 -1 -21 0 2.03 5.05 -1 -21 0 -39.44 22.54 1 -21 0 18.62 13.41 1 21 1 -4.41 5.35 1 -21 1 17.73 14.2 1 21 1 -8.05 37.54 -1 -21 -1 29.59 30.63 1 -21 2 -4.09 22.71 1 21 2 -16.79 24.3 1 21 3 11.39 19.94 -1 -22 3 -28.35 32.48 1 -22 -2 28.62 16.71 -1 -22 2 -0.91 12.86 -1 -22 2 18.44 12.41 -1 -22 1 15.02 56.07 -1 -22 1 43.4 40.84 1 -22 -1 53.38 38.77 1 -22 -1 181.05 61.08 -1 -22 1 166.06 49.45 -1 -22 0 62.83 36.04 -1 -22 0 2.12 31.71 1 -22 0 42.13 22.64 1 -22 0 54.2 41.5 -1 -22 0 76.39 47.22 1 22 1 136.58 67.7 1 22 1 179.16 35.64 1 -22 1 156.72 43.88 -1 -22 -1 207.37 78.96 -1 -22 -1 187.72 67.65 -1 -22 -2 293.13 96.48 1 22 2 131.07 66.14 1 22 3 6.65 3.95 -1 -23 2 26.19 19.56 -1 -23 2 0.02 9.01 -1 -23 1 8.4 28.19 -1 -23 1 3.67 2.81 1 -23 -1 -24.54 18.07 1 -23 -1 -0.69 8.62 -1 -23 0 9.43 24.54 1 -23 0 7.92 15.22 1 -23 0 50.19 28.93 -1 -23 0 20.93 28.21 1 23 1 10.4 8.95 1 -23 1 6.39 8.84 -1 -23 -1 9.71 32.14 -1 -23 -1 19.92 19.51 1 23 2 0 10.22 1 -23 2 -5.81 13.08 1 23 3 -19.85 30.88 -1 -24 2 50.61 31.56 -1 -24 1 17.64 40.38 1 -24 -1 -5.67 21.38 -1 -24 1 20.47 22.56 1 -24 -1 15.25 19.8 1 -24 0 11.68 20.58 -1 -24 0 6.57 15.33 1 -24 1 -7.16 13.72 -1 -24 -1 44.28 58.71 1 24 2 -35.78 17.03 1 -24 2 -0.17 16.59 -1 -24 -2 -63.18 17.36 1 -25 -2 -40.5 26.32 -1 -25 2 -32.07 23.17 -1 -25 1 -25.7 15.74 1 -25 -1 -5.21 28.83 -1 -25 0 36.42 49 1 -25 0 -21.91 24.73 -1 -25 -1 22.67 33.02 -1 -25 -1 14.36 12.8 1 -25 1 7.02 21.32 1 -25 2 -16.23 18.24 -1 -26 3 -0.37 25.99 -1 -26 2 -7.41 34.16 1 -26 -2 -0.35 26.13 -1 -26 1 18.4 26.49 1 -26 -1 0.08 33.97 1 -26 -1 20.54 34.19 -1 -26 1 -0.21 42.24 -1 -26 1 41.49 54.93 -1 -26 0 -3.67 29.74 1 -26 0 23.44 25.97 1 -26 1 -2.25 17.69 -1 -26 -1 5.39 33.28 -1 -26 -1 45.27 66.85 1 -26 2 -8.37 9.82 1 -26 3 155.37 81.41 -1 -27 2 -18.62 14.73 1 -27 -2 4.04 66.73 -1 -27 1 30.97 25 1 -27 -1 10.06 16.19 1 -27 -1 25.82 40.18 -1 -27 1 16.84 33.8 -1 -27 0 17.12 17.15 -1 -27 0 -10.93 30.06 1 -27 0 5.29 23.44 1 -27 0 -5.26 2.16 -1 -27 -1 5 37.33 -1 -27 -1 5.93 78.3 1 -27 1 59.89 33.72 -1 -27 -2 19.42 24.95 1 -27 2 -18.55 1.78 -1 -28 1 -11.3 18.03 1 -28 -1 0.93 30.04 -1 -28 1 -3.73 16.93 1 -28 -1 17.96 54.08 -1 -28 0 -29.45 26.86 1 -28 0 0.01 33.08 1 -28 0 60.48 68.76 -1 -28 0 3.34 23.63 -2 0 1 -0.82 5.2 2 0 -1 -5.41 8.1 -2 0 1 -4.95 6.43 2 0 -1 -12.19 11.84 -2 0 0 4585.72 89.03 -2 0 0 4682.61 186.23 -2 0 0 4590.69 155.14 2 0 0 4645.69 178.65 -2 0 -1 -6.88 9.85 2 0 1 1.93 9.89 2 1 -1 38.93 13.9 -2 1 1 39.75 10.26 2 -1 -1 41.55 13.9 -2 1 1 40.05 19.37 2 1 -1 32.9 11.78 2 -1 0 348.89 49.14 -2 1 0 364.12 51.29 -2 -1 0 331.79 21.1 -2 1 0 342.27 42.48 -2 -1 0 356.64 47.98 2 1 0 344.6 52.47 -2 -1 0 324.31 25.76 2 -1 1 383.49 74.86 -2 -1 -1 407.57 46.22 2 1 1 406.54 77.62 -2 1 -1 399.69 47.44 2 2 -1 1472.23 76.35 -2 -2 1 1533.2 78.49 2 2 -1 1394.29 76.8 2 -2 -1 1414.11 82.06 -2 2 1 1430.06 111.65 -2 2 1 1421.68 64.16 2 2 -1 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18.67 8 8 -1 -36.61 22.82 8 8 -1 -12.28 13.95 8 -8 -1 56.47 76.34 8 8 -1 -35.64 54.38 8 8 -1 -18 20.07 8 -8 0 7.66 10.32 8 8 0 -6.46 16.64 8 8 0 -11.83 13.33 8 -8 0 5.48 26.65 8 -8 0 24.27 46.13 8 -8 0 23.16 42.78 -8 -8 -1 36.29 67.09 -8 -8 -1 -44.77 22.8 8 -8 1 11.86 15.49 -8 8 -2 14.6 41.87 8 -8 2 6.77 17.68 -8 -9 3 24.21 9.19 -8 9 3 9.54 12.15 -8 -9 2 -4.45 18.35 8 9 -2 10.56 21 -8 9 2 81.08 94.68 8 9 -2 10.79 33.06 8 9 -1 0.81 21.03 8 9 -1 8.52 34.01 8 9 -1 -14.33 9.65 8 -9 0 11.14 7.06 8 9 0 -3.83 30.15 8 9 0 0.01 7.78 8 -9 0 15.08 30.23 8 -9 0 10.89 21.65 8 -9 0 6.26 30.16 8 -9 1 0.56 4.46 -8 -9 -1 -11.06 7.77 8 -9 1 -3.02 10 -8 9 -2 -0.02 16.14 8 -9 2 28.11 41.89 -8 -10 2 6.84 28.98 8 10 -2 -17.75 25.85 8 -10 -2 3.87 27.47 -8 10 2 58.11 55.08 8 10 -2 5.81 38.31 8 10 -1 21.36 17.4 8 10 -1 3.01 10.29 8 -10 -1 27.03 39.62 -8 10 1 -21.55 70.74 8 10 -1 -42.54 9.55 8 -10 0 -4.08 12.87 8 10 0 -5.72 23.51 8 10 0 4.74 28.38 8 -10 0 0.52 27.08 8 -10 0 14.79 35.17 -8 -10 0 32.47 31.63 8 -10 0 -4.62 6.32 -8 -10 -1 104.62 92.79 8 -10 1 33.45 31.83 -8 -10 -1 61.07 26.56 8 -10 1 30.81 50.48 -8 10 -2 58.32 56.18 8 -10 2 38.06 47.92 -8 -10 -2 57.25 86.86 -8 -11 2 -5.38 20.68 8 11 -2 -1.35 20.9 8 -11 -2 14.91 42.13 8 11 -2 8.49 12.7 8 -11 -1 45.52 104.11 8 -11 -1 9.3 27.24 8 -11 0 -16.29 13.24 8 11 0 -13.55 25.39 8 11 0 -1.93 11.57 8 -11 0 -6.33 29.55 -8 -11 0 -31.31 19.38 8 -11 0 -8.67 14.52 -8 -11 -1 58.39 72.93 8 -11 1 -8.94 15.3 8 11 1 3.2 24.53 -8 -11 -1 1.07 11.33 -8 11 -2 -136.72 62.63 -8 -11 -2 -91.54 103.67 -8 -12 3 407.01 86.85 -8 -12 2 13.46 13.35 8 12 -2 0.01 18.34 8 -12 -2 1.09 24.56 8 12 -2 9.89 9.31 8 -12 -1 -6.49 11.79 8 -12 -1 -9.08 14.98 8 -12 0 8.02 23.55 8 12 0 9.28 23.78 8 12 0 13.81 41.88 8 -12 0 59.28 32.48 -8 -12 0 17.68 6.88 8 -12 0 28.4 33.08 -8 -12 -1 -105.2 96.13 8 -12 1 10.34 13.5 8 12 1 -69.61 32.52 -8 -12 -1 -10.29 12.84 -8 -12 -2 163.24 110.03 -8 12 -2 125.42 78.5 -8 -13 3 13.65 20.75 -8 -13 2 15.35 36.17 8 -13 -2 -6.31 38.14 8 13 -2 -11.62 11.77 8 13 -1 2.88 20.97 8 13 -1 9.13 13.22 8 -13 -1 45.19 30.79 8 -13 -1 -4.38 28.79 8 13 0 -3.85 16.19 8 13 0 3.86 27.76 8 -13 0 13.57 12.17 -8 -13 0 12.03 5.79 8 -13 0 -12.92 30.28 -8 -13 -1 -29.17 39.84 8 13 1 -44.25 25.86 -8 -13 -1 11.11 14.79 -8 -13 -2 34.47 75.27 -8 -14 3 9.3 13.07 -8 -14 2 1.7 14.9 8 -14 -2 3.43 24.49 8 14 -2 -7.14 18.26 8 14 -1 12.05 26.97 8 -14 -1 -4.4 35.97 -8 -14 1 5.48 39.51 8 -14 -1 21.56 16.5 8 14 0 14.49 32.33 8 14 0 3.51 27.27 8 -14 0 4.08 30.14 -8 -14 0 -1.13 16.34 8 -14 0 -5.6 18.49 8 14 1 1.98 5.49 8 -14 1 6.41 12.12 -8 -15 2 3.8 9.25 8 -15 -2 -23.9 38.99 8 15 -1 19.55 25.31 8 -15 -1 42.14 47.95 -8 -15 1 11.58 64.46 8 -15 -1 40.12 45.93 8 15 0 1.67 21.64 8 15 0 -19.68 18.52 8 -15 0 9.71 19.92 -8 -15 0 2.88 15.14 8 -15 0 -25.2 25.73 -8 -15 -1 -36.81 27.52 8 15 1 -20.45 42.41 8 15 1 0.03 7.39 8 -15 1 14.38 27.02 -8 -15 -1 -8.77 13.59 -8 -16 2 0.71 34.98 8 -16 -2 16.19 33.98 8 16 -1 0.87 9.17 8 -16 -1 19.52 25.04 -8 -16 1 10.26 35.35 8 -16 -1 -25.45 43.8 8 16 0 15.87 27.14 8 16 0 0.01 9.79 8 -16 0 14.13 23.51 -8 -16 0 0.87 27.92 9 0 -2 -11.68 18.87 9 0 -2 -11.54 50.26 9 0 -1 -3.53 15.59 9 0 -1 -13.8 11.55 9 0 -1 21.46 21.81 9 0 0 10.9 8.22 9 0 0 -1.7 11.02 9 0 0 10.98 39.99 -9 0 -1 -87.62 62.99 -9 0 -2 21.95 23.2 -9 -1 4 11.67 21.01 -9 -1 3 -18.77 14.61 9 1 -2 13.97 5.42 9 -1 -2 -1.98 35.54 9 -1 -2 12.38 14.78 9 1 -2 17.12 64.6 9 -1 -1 26.09 39.31 9 1 -1 18.27 17.68 9 1 -1 30.61 41.06 9 -1 -1 23.05 39.14 9 -1 -1 -3.75 38.59 9 -1 -1 20.42 41.36 9 1 -1 62.08 69.26 9 -1 0 2.18 15.41 9 1 0 0.01 25.2 9 1 0 0.02 25.21 9 -1 0 11.08 18.84 9 -1 0 3.75 9.25 9 -1 0 -9.97 15.88 9 1 0 39.19 43.45 -9 1 -1 54.95 47.7 -9 -1 -1 108.85 91.29 -9 1 -2 42.87 31.79 -9 -1 -2 1.43 57.79 -9 -2 4 12.1 23.19 -9 -2 3 19.04 27.65 9 2 -2 13.01 20.75 9 -2 -2 2.02 24.63 9 -2 -2 -29.35 53.56 9 2 -2 49.51 51.06 9 -2 -1 7.57 31.06 9 2 -1 0.11 11.73 9 2 -1 53.82 32.2 9 -2 -1 -10.73 23.96 9 -2 -1 45.07 43.91 9 -2 -1 -0.45 28.32 9 2 -1 50.29 47.41 9 -2 0 7.38 6.62 9 2 0 1.18 16.78 9 2 0 0.76 3.66 9 -2 0 -13.41 28.91 9 -2 0 16.3 50.35 9 -2 0 8.9 12.88 9 2 0 27.61 2.93 -9 2 -1 -5.66 37.98 -9 -2 -1 0.03 52.27 -9 2 -2 50.14 78.65 -9 -2 -2 44.94 77.19 -9 -3 4 40.15 35.96 -9 -3 3 50.01 43.47 9 3 -2 8.21 18.21 9 -3 -2 2.05 10.06 9 -3 -2 14.85 7.8 9 3 -2 30.63 62.27 9 -3 -1 14.37 19.01 9 3 -1 3.45 14.47 9 3 -1 35.52 33.88 9 -3 -1 18.88 32.74 9 -3 -1 24.77 30.73 9 3 -1 -0.2 16.73 9 -3 0 -0.71 22.87 9 3 0 7.15 13.51 9 3 0 22.26 19.9 9 -3 0 -17.79 17.76 9 -3 0 21.29 36.22 9 -3 0 6.04 14.73 9 3 0 10.45 18.1 -9 3 -1 -38.71 57.8 -9 -3 -1 -20.47 51 9 -3 1 8.35 37.49 -9 3 -2 30.47 17.51 -9 -3 -2 -4.07 64.16 -9 -4 4 19.42 10.9 -9 -4 3 34.88 29.87 9 4 -2 -26.65 30.39 9 -4 -2 35.14 36.81 9 -4 -2 -4.75 39.4 9 4 -2 2.26 60.77 9 -4 -1 -2.33 24.2 9 4 -1 -0.18 18.97 9 4 -1 9.85 24.6 9 -4 -1 15.42 39.98 9 -4 -1 63.45 50.11 9 4 -1 -1.09 12.34 9 -4 0 -4.19 12.23 9 4 0 16.91 16.15 9 4 0 41.24 27.11 9 -4 0 17.37 14.87 9 -4 0 -22.57 24.76 9 -4 0 1.55 30.64 -9 -4 -1 -46.73 81.14 9 -4 1 -3.36 11.25 9 -4 1 0.86 9.25 -9 4 -1 -52.75 92.98 -9 4 -2 17.65 38.75 -9 -4 -2 12.25 49.29 -9 -5 4 36.04 39.5 -9 -5 3 32.84 36.96 -9 -5 2 27.7 38.71 9 5 -2 -12.77 18.42 9 -5 -2 19.15 15.4 9 -5 -2 -73.97 69.43 9 5 -2 2.13 38.65 9 -5 -1 -14.35 16.88 9 5 -1 14.68 23.52 9 5 -1 -22.62 22.5 9 -5 -1 13.45 26.48 9 -5 -1 49.8 43.79 9 5 -1 -53.16 42.05 9 -5 0 18.98 27.44 9 5 0 26.53 11.59 9 5 0 30.77 35.81 9 -5 0 11.03 35.5 9 -5 0 20.3 11.14 9 -5 0 -7.49 19.66 -9 -5 -1 44.54 81.15 9 -5 1 -2.86 9.1 9 -5 1 25.57 55.36 -9 5 -2 31.16 69.03 -9 -5 -2 8.5 42.92 -9 -6 3 52.79 50.72 -9 -6 2 7.89 14.12 9 6 -2 36.4 25.7 9 -6 -2 24.55 52.3 9 -6 -2 49.03 28.3 9 6 -2 32.86 28.9 9 -6 -1 -7.77 7.37 9 6 -1 -3.06 20.6 9 6 -1 13.6 23.01 9 -6 -1 -27.73 48.32 9 -6 -1 19.6 35.05 9 6 -1 -23.93 45.88 9 -6 0 -6.14 2.28 9 6 0 0.01 0.54 9 6 0 45.26 28.63 9 -6 0 12.52 31.47 9 -6 0 -36.85 34.11 9 -6 0 -20.21 38.99 -9 -6 -1 56.03 47.62 9 -6 1 11.65 21.09 9 -6 1 -32.34 55.88 -9 6 -2 32.87 53.05 -9 -6 -2 56.59 65.77 -9 -7 3 20.99 29.31 -9 -7 2 -6.48 24.07 9 7 -2 0.01 23.32 9 -7 -2 36.31 43.24 9 -7 -2 20.68 23.27 9 7 -2 -13.11 36.43 9 7 -1 -9.85 16.49 9 7 -1 -17.37 18.38 9 -7 -1 -26.79 62.16 9 -7 -1 34.26 27.3 9 7 -1 -3.02 43.88 9 -7 0 23.33 26.24 9 7 0 4.32 9.04 9 7 0 6.29 14.57 9 -7 0 3.62 32.07 9 -7 0 -29.84 38.8 9 -7 0 -7 23.61 -9 -7 -1 19.3 33.7 9 -7 1 3.25 25.17 9 7 1 0.01 18.81 9 -7 1 26.58 31.55 -9 -8 3 -17.26 21.99 -9 -8 2 15.16 31.7 9 8 -2 -1.07 6.45 9 -8 -2 17.25 46.9 9 -8 -2 16.84 37.36 9 8 -2 -27.55 30.44 9 8 -1 20.58 32.62 9 8 -1 43.69 49.65 9 -8 -1 -38.98 72.22 9 -8 -1 49.22 65.82 9 8 -1 10.01 30.62 9 -8 0 -3.79 25.88 9 8 0 -0.01 27.35 9 8 0 -0.01 13.08 9 -8 0 11.37 13.99 9 -8 0 6.84 29.67 9 -8 0 27.44 40.85 -9 -8 -1 99.86 75.28 9 8 1 32.82 41.34 9 8 1 0.01 21.4 -9 -9 3 18.72 16.64 -9 -9 2 -8.82 17.74 9 9 -2 28.63 36.81 9 -9 -2 -19.53 24.41 9 -9 -2 -8.13 28.89 9 9 -2 6.51 14.4 9 9 -1 5.42 18.52 9 9 -1 2.13 23.44 9 -9 -1 -58.01 67.73 9 -9 -1 35.84 50.33 9 9 -1 11.71 20.7 9 -9 0 6.22 26 9 9 0 23.22 31.52 9 9 0 -52.79 31.64 9 -9 0 -15.37 27.22 9 -9 0 22.26 24.66 -9 -9 -1 55.51 106.09 9 -9 1 2.67 23.84 9 9 1 1.86 17.96 9 9 1 0.01 29.18 -9 -10 2 -28.85 10.46 9 -10 -2 -11.25 30.2 9 10 -2 -7.56 8.52 9 10 -1 0.01 28.83 9 10 -1 18.75 43.33 9 -10 -1 -16.64 35.78 9 -10 -1 10.55 39.21 9 10 -1 10.77 32.21 9 -10 0 -6.99 23.64 9 10 0 17.08 31.7 9 10 0 3.33 19.74 9 -10 0 -6.75 8.68 9 -10 0 -8.65 37.85 -9 -11 2 6.23 36.7 9 -11 -2 2.33 25.84 9 11 -2 8.16 23 9 11 -1 1.65 24.18 9 11 -1 22.27 21.54 9 -11 -1 21.88 38.97 9 -11 -1 -2.95 39.01 9 11 -1 -5.59 9.87 9 11 0 11.87 31.07 9 11 0 0.01 23.34 9 -11 0 13.83 27.74 9 -11 0 13.84 37.72 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 C2A C1A H1A 118.5 . . ? C5A C1A H1A 118.5 3_666 . ? C5A C1A C2A 123.0(7) 3_666 . ? C3A C2A C1A 116.2(8) . . ? C3A C2A C8A 119.3(8) . . ? C8A C2A C1A 124.5(7) . . ? C2A C3A C4A 120.2(8) . . ? C3A C3A C2A 120.9(9) 3_666 . ? C3A C3A C4A 118.6(9) 3_666 . ? C5A C4A C3A 119.4(9) . . ? C5A C4A C6A 121.8(9) . . ? C6A C4A C3A 118.6(7) . . ? C1A C5A C4A 121.5(10) 3_666 . ? C1A C5A H5A 119.3 3_666 . ? C4A C5A H5A 119.3 . . ? C4A C6A H6A 119.5 . . ? C7A C6A C4A 120.9(8) . . ? C7A C6A H6A 119.5 . . ? C6A C7A H7A 118.4 . . ? C6A C7A C8A 123.2(10) . . ? C8A C7A H7A 118.4 . . ? C2A C8A C9A 122.9(9) . . ? C7A C8A C2A 117.5(8) . . ? C7A C8A C9A 119.6(9) . . ? O1A C9A C8A 123.6(11) . . ? O1A C9A C10A 117.9(8) . . ? C8A C9A C10A 118.6(11) . . ? C9A C10A H10A 109.5 . . ? C9A C10A H10B 109.5 . . ? C9A C10A H10C 109.5 . . ? H10A C10A H10B 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? C2B C1B H1B 119.5 . . ? C5B C1B H1B 119.5 3_656 . ? C5B C1B C2B 121.1(9) 3_656 . ? C3B C2B C1B 116.9(7) . . ? C8B C2B C1B 123.3(8) . . ? C8B C2B C3B 119.7(8) . . ? C3B C3B C2B 121.3(10) 3_656 . ? C3B C3B C4B 119.9(10) 3_656 . ? C4B C3B C2B 118.8(7) . . ? C5B C4B C3B 118.2(7) . . ? C6B C4B C3B 119.5(8) . . ? C6B C4B C5B 122.1(8) . . ? C1B C5B C4B 122.3(8) 3_656 . ? C1B C5B H5B 118.8 3_656 . ? C4B C5B H5B 118.8 . . ? C4B C6B H6B 119.8 . . ? C4B C6B C7B 120.5(8) . . ? C7B C6B H6B 119.8 . . ? C6B C7B H7B 119.0 . . ? C8B C7B C6B 122.0(7) . . ? C8B C7B H7B 119.0 . . ? C2B C8B C9B 122.0(7) . . ? C7B C8B C2B 119.4(7) . . ? C7B C8B C9B 118.5(7) . . ? O1B C9B C8B 121.2(11) . . ? O1B C9B C10B 120.2(8) . . ? C10B C9B C8B 118.5(9) . . ? C9B C10B H10D 109.5 . . ? C9B C10B H10E 109.5 . . ? C9B C10B H10F 109.5 . . ? H10D C10B H10E 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? 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 O1A C9A 1.212(13) . ? C1A H1A 0.9300 . ? C1A C2A 1.454(11) . ? C1A C5A 1.316(12) 3_666 ? C2A C3A 1.422(10) . ? C2A C8A 1.449(12) . ? C3A C3A 1.421(15) 3_666 ? C3A C4A 1.434(12) . ? C4A C5A 1.401(10) . ? C4A C6A 1.404(11) . ? C5A C1A 1.316(12) 3_666 ? C5A H5A 0.9300 . ? C6A H6A 0.9300 . ? C6A C7A 1.363(10) . ? C7A H7A 0.9300 . ? C7A C8A 1.402(13) . ? C8A C9A 1.466(11) . ? C9A C10A 1.498(15) . ? C10A H10A 0.9600 . ? C10A H10B 0.9600 . ? C10A H10C 0.9600 . ? O1B C9B 1.224(12) . ? C1B H1B 0.9300 . ? C1B C2B 1.463(12) . ? C1B C5B 1.364(9) 3_656 ? C2B C3B 1.432(11) . ? C2B C8B 1.405(10) . ? C3B C3B 1.427(14) 3_656 ? C3B C4B 1.432(13) . ? C4B C5B 1.427(11) . ? C4B C6B 1.380(10) . ? C5B C1B 1.364(9) 3_656 ? C5B H5B 0.9300 . ? C6B H6B 0.9300 . ? C6B C7B 1.387(11) . ? C7B H7B 0.9300 . ? C7B C8B 1.376(11) . ? C8B C9B 1.494(11) . ? C9B C10B 1.474(17) . ? C10B H10D 0.9600 . ? C10B H10E 0.9600 . ? C10B H10F 0.9600 . ? 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 C1A C2A C3A C3A -2(3) . . . 3_666 ? C1A C2A C3A C4A -175.9(14) . . . . ? C1A C2A C8A C7A 175.9(16) . . . . ? C1A C2A C8A C9A -5(3) . . . . ? C2A C3A C4A C5A -179.9(16) . . . . ? C2A C3A C4A C6A -5(2) . . . . ? C2A C8A C9A O1A -9(3) . . . . ? C2A C8A C9A C10A 170.9(16) . . . . ? C3A C2A C8A C7A -5(3) . . . . ? C3A C2A C8A C9A 174.2(18) . . . . ? C3A C3A C4A C5A 6(3) 3_666 . . . ? C3A C3A C4A C6A -179(2) 3_666 . . . ? C3A C4A C5A C1A -2(3) . . . 3_666 ? C3A C4A C6A C7A 4(3) . . . . ? C4A C6A C7A C8A -5(3) . . . . ? C5A C1A C2A C3A -2(3) 3_666 . . . ? C5A C1A C2A C8A 176.8(17) 3_666 . . . ? C5A C4A C6A C7A 179.6(18) . . . . ? C6A C4A C5A C1A -177.0(17) . . . 3_666 ? C6A C7A C8A C2A 5(3) . . . . ? C6A C7A C8A C9A -174.2(19) . . . . ? C7A C8A C9A O1A 170.2(17) . . . . ? C7A C8A C9A C10A -10(3) . . . . ? C8A C2A C3A C3A 179.0(19) . . . 3_666 ? C8A C2A C3A C4A 5(3) . . . . ? C1B C2B C3B C3B 2(3) . . . 3_656 ? C1B C2B C3B C4B -177.3(15) . . . . ? C1B C2B C8B C7B 173.7(15) . . . . ? C1B C2B C8B C9B -8(3) . . . . ? C2B C3B C4B C5B 179.9(15) . . . . ? C2B C3B C4B C6B 5(3) . . . . ? C2B C8B C9B O1B -38(3) . . . . ? C2B C8B C9B C10B 145.1(17) . . . . ? C3B C2B C8B C7B -1(3) . . . . ? C3B C2B C8B C9B 177.1(16) . . . . ? C3B C3B C4B C5B 0(3) 3_656 . . . ? C3B C3B C4B C6B -175(2) 3_656 . . . ? C3B C4B C5B C1B 3(3) . . . 3_656 ? C3B C4B C6B C7B -4(3) . . . . ? C4B C6B C7B C8B 1(3) . . . . ? C5B C1B C2B C3B -6(2) 3_656 . . . ? C5B C1B C2B C8B 179.6(17) 3_656 . . . ? C5B C4B C6B C7B -179.0(18) . . . . ? C6B C4B C5B C1B 177.9(18) . . . 3_656 ? C6B C7B C8B C2B 2(3) . . . . ? C6B C7B C8B C9B -176.4(17) . . . . ? C7B C8B C9B O1B 140.3(17) . . . . ? C7B C8B C9B C10B -37(2) . . . . ? C8B C2B C3B C3B 177(2) . . . 3_656 ? C8B C2B C3B C4B -2(3) . . . . ?