#------------------------------------------------------------------------------ #$Date: 2024-11-20 04:49:53 +0200 (Wed, 20 Nov 2024) $ #$Revision: 296005 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573205.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1573205 loop_ _publ_author_name 'Zwolenik, A.' 'Makal, A.' _publ_section_title ; Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene. ; _journal_issue 1 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524010443 _journal_volume 12 _journal_year 2025 _chemical_formula_moiety 'C20 H14 O2' _chemical_formula_sum 'C20 H14 O2' _chemical_formula_weight 286.333 _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' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary dual _audit_creation_date 2024-08-04 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 103.578(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2277(6) _cell_length_b 11.2480(9) _cell_length_c 17.7562(14) _cell_measurement_reflns_used 3399 _cell_measurement_temperature 290.00(10) _cell_measurement_theta_max 78.8920 _cell_measurement_theta_min 4.6840 _cell_volume 1403.2(2) _computing_cell_refinement 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 42.70a 64-bit (release 22-09-2022))' _computing_data_reduction 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment air _diffrn_ambient_temperature 290.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.9827 _diffrn_measured_fraction_theta_max 0.9684 _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 -96.00 3.00 0.50 0.40 -- -38.96 -60.00 100.00 198 2 \w 84.00 141.00 0.50 1.60 -- 84.48 60.00-120.00 114 3 \w 7.00 124.00 0.50 1.60 -- 84.48 -60.00 100.00 234 4 \w 126.00 168.00 0.50 3.20 -- 130.00 -60.00 100.00 84 5 \w 42.00 109.00 0.50 3.20 -- 130.00 -60.00 100.00 134 6 \w 149.00 178.00 0.50 3.20 -- 130.00 60.00-120.00 58 7 \w -129.00 -88.00 0.50 0.40 -- -38.96 -99.00-120.00 82 8 \w -103.00 -74.00 0.50 0.40 -- -38.96-125.00-180.00 58 9 \w -39.00 42.00 0.50 0.40 -- -38.96 60.00-120.00 162 10 \w 41.00 111.00 0.50 0.40 -- 38.96-125.00 0.00 140 11 \w 110.00 169.00 0.50 1.60 -- 84.48 111.00 30.00 118 12 \w 103.00 132.00 0.50 1.60 -- 84.48 63.00-180.00 58 13 \w 108.00 148.00 0.50 1.60 -- 84.48 111.00-150.00 80 14 \w 145.00 171.00 0.50 1.60 -- 84.48 63.00-180.00 52 15 \w 120.00 145.00 0.50 1.60 -- 84.48 178.00 30.00 50 16 \w 63.00 118.00 0.50 1.60 -- 84.48 178.00 90.00 110 17 \w 75.00 108.00 0.50 1.60 -- 84.48 178.00 150.00 66 18 \w 24.00 107.00 0.50 1.60 -- 84.48-111.00 120.00 166 19 \w 24.00 108.00 0.50 1.60 -- 84.48-111.00 60.00 168 20 \w 54.00 101.00 0.50 3.20 -- 130.00-104.00-180.00 94 21 \w 142.00 177.00 0.50 3.20 -- 130.00 104.00 120.00 70 22 \w 151.00 176.00 0.50 3.20 -- 130.00 63.00-180.00 50 23 \w 63.00 102.00 0.50 3.20 -- 130.00 -50.00 -30.00 78 24 \w 117.00 165.00 0.50 3.20 -- 130.00 50.00-150.00 96 25 \w 102.00 134.00 0.50 3.20 -- 130.00 63.00-180.00 64 26 \w 37.00 107.00 0.50 3.20 -- 130.00-104.00 90.00 140 27 \w 136.00 173.00 0.50 3.20 -- 130.00 0.00 90.00 74 28 \w 36.00 105.00 0.50 3.20 -- 130.00 0.00 90.00 138 29 \w 31.00 77.00 0.50 3.20 -- 130.00 -91.00 30.00 92 30 \w 36.00 87.00 0.50 3.20 -- 130.00-104.00-150.00 102 31 \w 33.00 104.00 0.50 3.20 -- 130.00 -91.00 90.00 142 32 \w 130.00 155.00 0.50 3.20 -- 130.00 -50.00 -30.00 50 33 \w 91.00 167.00 0.50 3.20 -- 130.00 138.00 -30.00 152 34 \w 89.00 122.00 0.50 3.20 -- 130.00 77.00 -60.00 66 35 \w 121.00 173.00 0.50 3.20 -- 130.00 104.00 -60.00 104 36 \w 48.00 73.00 0.50 3.20 -- 130.00 -91.00 0.00 50 37 \w 42.00 72.00 0.50 3.20 -- 130.00-104.00 150.00 60 38 \w 36.00 67.00 0.50 3.20 -- 130.00-104.00 30.00 62 39 \w 107.00 163.00 0.50 3.20 -- 130.00 104.00-180.00 112 40 \w 153.00 178.00 0.50 3.20 -- 130.00 38.00 30.00 50 41 \w 95.00 120.00 0.50 3.20 -- 130.00 -38.00 120.00 50 42 \w 149.00 178.00 0.50 3.20 -- 130.00 -38.00 120.00 58 43 \w 67.00 97.00 0.50 3.20 -- 130.00 38.00 30.00 60 44 \w 129.00 154.00 0.50 3.20 -- 130.00 63.00 -90.00 50 45 \w 119.00 144.00 0.50 3.20 -- 130.00 104.00 150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0515642713 _diffrn_orient_matrix_UB_12 0.0950062523 _diffrn_orient_matrix_UB_13 0.0541614566 _diffrn_orient_matrix_UB_21 0.1919539434 _diffrn_orient_matrix_UB_22 -0.0209246349 _diffrn_orient_matrix_UB_23 0.0580470607 _diffrn_orient_matrix_UB_31 0.0925073057 _diffrn_orient_matrix_UB_32 0.0963863950 _diffrn_orient_matrix_UB_33 -0.0408033936 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_Laue_measured_fraction_full 0.9827 _diffrn_reflns_Laue_measured_fraction_max 0.9684 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 8617 _diffrn_reflns_point_group_measured_fraction_full 0.9827 _diffrn_reflns_point_group_measured_fraction_max 0.9684 _diffrn_reflns_theta_full 67.6840 _diffrn_reflns_theta_max 79.18 _diffrn_reflns_theta_min 4.69 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.689 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.826 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023) 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 yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.355 _exptl_crystal_description irregular _exptl_crystal_F_000 601.956 _exptl_crystal_size_max 0.183 _exptl_crystal_size_mid 0.129 _exptl_crystal_size_min 0.107 _refine_diff_density_max 0.2210 _refine_diff_density_min -0.2566 _refine_diff_density_rms 0.0513 _refine_ls_d_res_high 0.7849 _refine_ls_d_res_low 9.4236 _refine_ls_goodness_of_fit_ref 1.0195 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 375 _refine_ls_number_reflns 2945 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0195 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0373 _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.6870P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0770 _refine_ls_wR_factor_ref 0.1200 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 8 _reflns_limit_h_min -9 _reflns_limit_k_max 14 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min 0 _reflns_number_gt 1725 _reflns_number_total 2945 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 2oapb_multit_6_290_00_smart3_abs_a.res in P2(1)/c REM Old TITL 2oAPb_multiT_6_290_00_smart3_abs in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.227, Rweak 0.090, Alpha 0.038 REM 0.282 for 139 systematic absences, Orientation as input REM Formula found by SHELXT: C20 O2 CELL 1.54184 7.2277 11.248 17.7562 90 103.578 90 ZERR 4 0.0006 0.0009 0.0014 0 0.008 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O UNIT 80 56 8 L.S. 10 PLAN 5 SIZE 0.11 0.13 0.18 TEMP 17 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA WGHT 0.020258 0.687035 FVAR 0.433805 REM REM REM REM > REM REM O1 3 0.45800 0.56663 0.73701 11.00000 0.13525 0.08140 0.05289 = -0.02047 0.00604 -0.00784 O2 3 0.23492 0.10508 0.46451 11.00000 0.22219 0.06975 0.12206 = -0.04710 0.08255 -0.03863 C1 1 0.31954 0.44371 0.63061 11.00000 0.05279 0.06283 0.04885 = -0.00827 0.01448 0.00254 C2 1 0.29919 0.52938 0.57026 11.00000 0.04805 0.06137 0.05361 = -0.00717 0.01473 0.00148 C3 1 0.32895 0.65419 0.58433 11.00000 0.06845 0.06229 0.06943 = -0.00627 0.01921 -0.00072 H3 2 0.36396 0.68564 0.64590 11.00000 0.15669 0.10592 0.08243 = -0.04427 0.02920 -0.01139 C4 1 0.31341 0.73360 0.52537 11.00000 0.07115 0.06931 0.08851 = 0.00344 0.02314 0.00074 H4 2 0.33982 0.83081 0.53582 11.00000 0.17834 0.07823 0.17401 = -0.01224 0.05663 -0.01400 C5 1 0.26447 0.69649 0.44633 11.00000 0.05586 0.07902 0.07754 = 0.01529 0.01868 0.00806 C6 1 0.25455 0.77665 0.38487 11.00000 0.06994 0.10199 0.10133 = 0.03561 0.02414 0.01204 H6 2 0.28152 0.86894 0.40164 11.00000 0.11194 0.16276 0.16560 = 0.02814 0.03178 0.03567 C7 1 0.20789 0.73858 0.30857 11.00000 0.06917 0.14468 0.08828 = 0.04874 0.02013 0.02032 H7 2 0.20401 0.80106 0.25892 11.00000 0.14906 0.19930 0.11022 = 0.10992 0.03367 0.02661 C8 1 0.16963 0.61849 0.29204 11.00000 0.06576 0.15079 0.06389 = 0.02946 0.01503 0.01443 H8 2 0.13113 0.58844 0.23021 11.00000 0.12082 0.18780 0.07050 = 0.03608 0.01007 0.01535 C9 1 0.17888 0.53635 0.35171 11.00000 0.04990 0.11752 0.05196 = 0.00868 0.01018 0.01111 C10 1 0.14200 0.41271 0.33561 11.00000 0.06612 0.12247 0.05238 = -0.01170 0.00919 0.00250 H10 2 0.09911 0.38589 0.27230 11.00000 0.13900 0.19541 0.05526 = -0.04871 -0.00136 -0.01355 C11 1 0.15713 0.33182 0.39338 11.00000 0.06614 0.09798 0.05808 = -0.02093 0.01213 -0.00397 H11 2 0.12995 0.23499 0.38121 11.00000 0.14104 0.10938 0.08860 = -0.02265 0.01743 -0.01224 C12 1 0.21336 0.36604 0.47355 11.00000 0.05125 0.07541 0.05023 = -0.01605 0.01368 -0.00049 C13 1 0.23662 0.28321 0.53504 11.00000 0.05693 0.06462 0.05969 = -0.01184 0.01694 -0.00167 C14 1 0.28573 0.32434 0.61135 11.00000 0.05817 0.06233 0.05742 = -0.00805 0.01683 0.00054 H14 2 0.30461 0.25691 0.66052 11.00000 0.11969 0.08915 0.09629 = 0.02802 0.03330 -0.00097 C15 1 0.24516 0.48951 0.49166 11.00000 0.04337 0.07064 0.04930 = -0.00484 0.01201 0.00365 C16 1 0.22832 0.57383 0.43020 11.00000 0.04395 0.08700 0.05565 = 0.00666 0.01371 0.00698 C17 1 0.38347 0.47318 0.71438 11.00000 0.06552 0.07517 0.05091 = -0.01130 0.01333 0.00254 C18 1 0.35430 0.38544 0.77397 11.00000 0.09488 0.10590 0.05471 = 0.00556 0.01495 -0.00703 H18a 2 0.44559 0.31196 0.77680 11.00000 0.17141 0.19512 0.13228 = 0.03196 0.02726 0.06907 H18b 2 0.39257 0.42758 0.83210 11.00000 0.27050 0.17831 0.06920 = -0.03667 0.04875 -0.06836 H18c 2 0.21384 0.35051 0.76061 11.00000 0.12793 0.26725 0.11472 = 0.05337 0.02653 -0.04181 C19 1 0.22282 0.15183 0.52363 11.00000 0.07920 0.06758 0.08324 = -0.02481 0.02590 -0.00738 C20 1 0.18730 0.07345 0.58805 11.00000 0.10062 0.07059 0.09258 = 0.00114 0.01117 0.00114 H20a 2 0.15662 -0.02063 0.56288 11.00000 0.29478 0.05336 0.20496 = -0.05731 0.01912 -0.05533 H20b 2 0.31761 0.06850 0.62962 11.00000 0.15995 0.11026 0.22299 = 0.02243 -0.04009 0.02130 H20c 2 0.08474 0.11130 0.61283 11.00000 0.21466 0.11056 0.21249 = 0.05665 0.09196 0.02389 HKLF 4 END Q1 1 0.04 0.425 0.533333 11 0.05 0.22 Q2 1 0.2 0.225 0.466667 11 0.05 0.21 Q3 1 0.08 0.525 0.533333 11 0.05 0.19 Q4 1 0.2 0.5 0.45 11 0.05 0.19 Q5 1 0.16 0.6 0.55 11 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0373 for 1725 Fo > 4sig(Fo) and 0.0794 for all 2945 data REM 375 parameters refined using 0 restraints REM Highest difference peak 0.2210, deepest hole -0.2566 REM Mean Shift 0.0001, Max Shift 0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0794 REM R1_gt = 0.0373 REM wR_ref = 0.1200 REM GOOF = 1.0195 REM Shift_max = 0.0004 REM Shift_mean = 0.0001 REM Reflections_all = 2945 REM Reflections_gt = 1725 REM Parameters = 375 REM Hole = -0.2566 REM Peak = 0.2210 REM Flack = n/a ; _cod_data_source_file pen5002.cif _cod_data_source_block 290K _cod_database_code 1573205 _chemical_oxdiff_formula 'C20 H14 O2' _olex2_refinement_description ; ; _olex2_refine_details ; Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2. Please cite: F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021 NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic form factors calculated on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from spherical-atom form factors. The ED is calculated from a gaussian basis set single determinant SCF wavefunction - either Hartree-Fock or DFT using selected funtionals - for a fragment of the crystal. This fragment can be embedded in an electrostatic crystal field by employing cluster charges or modelled using implicit solvation models, depending on the software used. The following options were used: SOFTWARE: ORCA 5.0 PARTITIONING: NoSpherA2 INT ACCURACY: Normal METHOD: B3LYP BASIS SET: def2-SVP CHARGE: 0 MULTIPLICITY: 1 DATE: 2024-04-03_13-20-42 ; _iucr_refine_fcf_details ; data_290K _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 7.2277(6) _cell_length_b 11.2480(9) _cell_length_c 17.7562(14) _cell_angle_alpha 90 _cell_angle_beta 103.578(8) _cell_angle_gamma 90 _cell_volume 1403.2(2) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -9 0 2 0.044 -0.478 1.754 81.243 o -9 0 8 0.835 0.368 1.302 116.321 o -9 1 1 0.223 -0.213 0.425 888.789 o -9 1 2 0.057 -0.162 0.355 1648.960 o -9 1 3 0.224 0.133 0.413 827.016 o -9 1 4 3.789 3.154 0.506 92.467 o -9 1 5 3.653 3.694 0.526 89.763 o -9 1 6 3.717 2.247 0.692 93.099 o -9 1 7 0.079 0.088 0.431 1039.060 o -9 1 8 3.463 2.825 0.451 103.013 o -9 1 9 0.045 0.133 0.338 1520.170 o -9 2 3 2.400 1.541 0.531 144.800 o -9 2 4 6.399 3.720 0.691 58.859 o -9 2 5 1.519 0.562 0.355 264.268 o -9 2 6 13.614 8.597 0.611 29.116 o -9 2 7 3.602 2.873 0.664 91.314 o -8 0 2 1.668 2.551 3.613 17.454 o -8 0 4 57.832 59.037 5.048 3.760 o -8 0 8 5.231 6.908 1.435 41.560 o -8 0 10 1.239 1.554 0.920 142.043 o -8 0 12 0.026 -0.093 0.824 364.187 o -8 0 14 4.614 2.410 2.152 34.430 o -8 1 1 3.926 2.353 0.980 76.126 o -8 1 2 20.938 22.218 1.497 14.699 o -8 1 3 57.926 57.330 2.145 5.511 o -8 1 4 146.706 169.908 2.951 2.018 o -8 1 5 75.465 82.312 5.314 2.989 o -8 1 6 36.818 32.733 2.338 8.287 o -8 1 7 1.057 0.636 0.732 215.649 o -8 1 8 2.855 2.310 1.196 76.913 o -8 1 9 0.018 0.145 0.761 405.432 o -8 1 10 4.672 5.249 0.882 60.884 o -8 1 11 15.149 11.676 4.088 9.523 o -8 1 12 3.935 2.870 1.726 46.197 o -8 1 13 1.799 0.969 0.583 181.330 o -8 1 14 0.658 0.671 0.489 362.147 o -8 1 15 0.067 0.213 0.319 1388.070 o -8 2 1 5.843 5.641 0.995 50.577 o -8 2 2 0.351 1.546 0.943 179.058 o -8 2 3 25.382 31.512 1.639 11.514 o -8 2 4 159.749 188.228 4.289 1.717 o -8 2 5 114.358 124.025 6.005 2.052 o -8 2 6 47.138 49.183 1.735 6.833 o -8 2 7 7.953 7.121 0.977 40.219 o -8 2 8 0.001 -0.124 0.694 521.093 o -8 2 9 14.783 15.940 1.146 21.259 o -8 2 10 17.095 17.464 1.108 19.080 o -8 2 11 14.038 13.511 0.975 23.828 o -8 2 12 1.832 0.962 0.713 160.357 o -8 2 13 1.042 0.670 0.521 278.585 o -8 2 14 0.434 0.169 0.388 648.600 o -8 2 15 3.327 -0.159 0.903 107.379 o -8 3 1 2.371 1.461 1.864 51.357 o -8 3 2 22.966 26.613 7.189 3.669 o -8 3 3 4.846 2.281 1.205 59.858 o -8 3 4 0.850 0.418 1.750 70.877 o -8 3 5 46.399 49.054 1.613 6.984 o -8 3 6 17.588 14.400 4.932 7.026 o -8 3 7 0.069 0.855 0.623 408.466 o -8 3 8 5.828 5.343 0.786 55.578 o -8 3 9 2.013 2.077 0.828 120.577 o -8 3 10 5.167 4.437 0.708 64.587 o -8 3 11 0.246 0.342 0.498 573.243 o -8 3 12 8.249 6.323 0.593 44.891 o -8 3 13 3.917 2.388 0.431 99.338 o -8 3 14 0.015 0.638 1.116 179.849 o -8 4 1 0.005 0.850 1.754 76.854 o -8 4 2 3.071 -0.372 1.913 49.615 o -8 4 3 10.738 -2.338 2.338 24.164 o -8 4 4 0.332 0.708 1.406 109.797 o -8 4 5 1.145 -0.872 1.443 96.414 o -8 4 6 0.973 -0.985 1.443 99.434 o -8 4 7 0.013 -2.285 2.099 56.995 o -8 4 8 0.468 -0.159 1.860 68.453 o -8 4 9 0.476 2.498 1.807 62.011 o -8 4 10 1.126 0.638 1.647 74.486 o -8 4 11 2.500 3.932 1.594 54.779 o -8 4 12 0.590 0.106 1.382 114.127 o -8 5 1 4.682 -0.539 1.461 58.697 o -8 5 2 0.138 -0.797 1.700 85.109 o -8 5 3 0.114 0.106 1.700 84.714 o -8 5 4 8.359 -2.179 2.126 30.080 o -8 5 5 4.282 -0.266 1.860 46.362 o -8 5 6 2.176 -0.319 1.807 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22.148 26.203 1.620 13.237 o 4 6 10 2.631 2.593 0.844 100.020 o 4 6 11 0.020 1.434 1.033 179.035 o 4 6 12 2.286 2.994 0.975 93.626 o 4 6 13 0.530 -0.860 0.762 305.348 o 4 6 14 3.394 2.072 1.010 82.383 o 4 6 15 0.536 0.585 0.638 319.955 o 4 7 0 1.986 2.436 0.734 125.256 o 4 7 1 8.322 7.659 0.945 38.765 o 4 7 2 1.368 0.702 0.750 186.182 o 4 7 3 0.091 0.144 0.739 405.279 o 4 7 4 7.499 8.888 1.349 34.369 o 4 7 5 21.498 23.700 2.359 11.950 o 4 7 6 8.705 9.034 2.444 20.845 o 4 7 7 31.628 27.911 2.534 9.084 o 4 7 8 29.476 32.210 1.421 10.804 o 4 7 9 1.512 2.546 0.732 138.688 o 4 7 10 9.603 9.294 0.949 33.684 o 4 7 11 6.182 6.162 1.033 47.220 o 4 7 12 1.075 1.503 0.744 180.861 o 4 7 13 2.255 2.353 0.673 124.049 o 4 7 14 5.626 1.320 0.824 70.523 o 4 8 0 2.185 1.801 1.162 90.953 o 4 8 1 8.779 7.177 1.275 34.358 o 4 8 2 30.042 31.929 2.133 9.668 o 4 8 3 0.563 0.904 0.883 202.055 o 4 8 4 0.455 0.330 0.898 230.804 o 4 8 5 3.829 3.947 0.858 73.948 o 4 8 6 0.096 0.469 0.855 285.178 o 4 8 7 0.855 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15.247 0.870 0.881 31.417 o 7 0 4 279.045 311.339 10.309 0.740 o 7 0 6 0.144 -0.744 1.275 148.583 o 7 0 8 1.132 0.478 1.010 152.598 o 7 0 10 2.032 2.551 0.638 130.738 o 7 1 0 6.707 7.275 0.930 44.724 o 7 1 1 3.295 2.735 0.832 88.796 o 7 1 2 0.798 1.765 0.740 190.800 o 7 1 3 62.557 69.397 1.960 5.018 o 7 1 4 13.786 16.513 1.238 21.461 o 7 1 5 25.190 26.576 1.974 11.540 o 7 1 6 9.248 8.029 1.477 30.343 o 7 1 7 0.219 0.064 0.771 354.655 o 7 1 8 0.034 0.058 0.567 717.269 o 7 1 9 1.016 1.408 0.451 253.586 o 7 1 10 2.548 2.067 0.484 133.967 o 7 2 0 0.148 -0.034 0.646 518.644 o 7 2 1 5.178 5.455 0.723 60.519 o 7 2 2 0.568 0.917 0.571 315.495 o 7 2 3 6.918 9.515 0.756 42.299 o 7 2 4 5.186 6.754 0.935 52.286 o 7 2 5 1.002 0.686 0.953 164.854 o 7 2 6 2.949 2.346 0.944 90.404 o 7 2 7 5.965 8.632 0.828 46.450 o 7 2 8 3.572 3.530 0.637 88.077 o 7 2 9 0.440 0.267 0.491 499.139 o 7 3 0 1.218 0.650 0.548 249.715 o 7 3 1 1.267 0.449 0.553 254.083 o 7 3 2 1.536 1.511 0.547 186.249 o 7 3 3 1.838 1.547 0.634 157.228 o 7 3 4 8.775 8.542 1.923 25.913 o 7 3 5 0.255 0.728 0.678 338.318 o 7 3 6 4.153 3.031 0.686 81.853 o 7 3 7 0.084 0.304 0.562 593.742 o 7 3 8 0.068 0.053 0.448 1029.840 o 7 3 9 7.346 6.923 3.454 14.878 o 7 4 0 2.922 1.938 1.597 58.004 o 7 4 1 5.350 2.677 1.098 58.787 o 7 4 2 20.691 16.043 6.266 4.783 o 7 4 3 11.267 1.104 2.001 26.627 o 7 4 4 0.979 0.401 1.049 153.260 o 7 4 5 6.420 4.872 3.904 13.021 o 7 4 6 2.477 1.955 2.289 36.842 o 7 4 7 0.003 0.417 1.016 222.484 o 7 4 8 0.483 -0.914 0.990 209.415 o 7 5 0 1.611 0.294 1.335 97.154 o 7 5 1 25.251 2.635 2.025 15.335 o 7 5 2 20.211 3.973 3.267 12.013 o 7 5 3 2.156 0.437 1.341 87.141 o 7 5 4 25.125 -0.740 2.046 15.906 o 7 5 5 21.226 -1.796 1.484 20.944 o 7 5 6 13.922 -1.835 1.647 27.555 o 7 5 7 3.217 -0.319 1.382 74.301 o 7 6 0 5.734 3.401 2.179 30.807 o 7 6 1 14.016 4.729 2.285 19.686 o 7 6 2 3.977 -0.478 1.241 74.739 o 7 6 3 11.795 -1.004 1.275 35.645 o 7 6 4 15.525 -1.140 1.165 29.542 o 7 6 5 16.518 -1.418 1.044 28.884 o 7 6 6 19.071 -1.924 0.995 25.680 o 7 7 0 0.968 -0.024 1.155 141.391 o 7 7 1 1.894 -0.355 1.124 118.006 o 7 7 2 0.816 0.213 1.056 163.568 o 7 7 3 3.737 -0.568 0.988 93.492 o 7 7 4 0.751 1.209 0.848 187.733 o 7 7 5 2.713 -0.372 0.714 143.379 o 7 8 0 4.265 1.338 1.088 72.938 o 7 8 1 0.000 0.077 0.920 291.016 o 7 8 2 0.960 0.033 0.824 223.213 o 7 8 3 0.180 -0.956 0.956 252.123 o 8 0 2 6.146 2.710 3.241 18.022 o 8 0 4 7.385 2.923 2.763 21.489 o 8 1 0 0.002 0.111 0.917 289.840 o 8 1 1 1.567 2.227 1.049 107.895 o 8 1 2 1.505 1.585 0.884 137.060 o 8 1 3 0.253 0.211 0.792 317.573 o 8 1 4 0.281 0.277 0.695 372.818 o 8 1 5 0.018 0.501 0.570 560.887 o 8 1 6 0.027 -0.213 0.691 513.478 o 8 2 0 0.919 0.532 0.869 193.576 o 8 2 1 0.134 0.645 0.976 216.388 o 8 2 2 1.157 2.079 0.801 152.482 o 8 2 3 0.068 0.986 0.699 337.262 o 8 2 4 0.025 -0.140 0.576 733.400 o 8 2 5 1.621 1.051 0.559 193.964 o 8 3 0 0.001 0.327 0.724 418.792 o 8 3 1 0.003 0.524 0.665 446.212 o 8 3 2 3.417 4.317 0.865 76.026 o 8 3 3 0.175 0.113 0.543 626.353 o 8 3 4 0.055 0.893 1.142 163.808 o 8 3 5 0.717 0.585 1.700 74.974 o 8 4 0 1.777 0.204 1.435 86.085 o 8 4 1 1.684 0.143 1.307 100.019 o 8 4 2 0.031 -0.235 1.167 182.798 o 8 4 3 0.230 0.416 1.021 202.162 o 8 4 4 11.280 -2.391 1.594 32.525 o 8 5 0 0.144 -0.624 1.268 150.219 o 8 5 1 0.241 -1.496 2.338 45.086 o 8 5 2 1.822 -0.372 1.222 107.979 o 8 6 0 0.473 0.691 1.169 144.381 o 8 6 1 2.241 0.159 0.956 127.077 o ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.779 _oxdiff_exptl_absorpt_empirical_full_min 0.648 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 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_refinement_flags_posn O1 O 0.4580(6) 0.5666(3) 0.73701(18) 0.0925(14) Uani 1.000000 . O2 O 0.2349(7) 0.1051(3) 0.4645(3) 0.1310(19) Uani 1.000000 . C1 C 0.3195(3) 0.44371(19) 0.63061(12) 0.0544(5) Uani 1.000000 . C2 C 0.2992(3) 0.52938(19) 0.57026(12) 0.0539(5) Uani 1.000000 . C3 C 0.3290(3) 0.6542(2) 0.58433(16) 0.0662(6) Uani 1.000000 . H3 H 0.364(4) 0.686(2) 0.6459(15) 0.115(10) Uani 1.000000 . C4 C 0.3134(4) 0.7336(3) 0.52537(17) 0.0756(7) Uani 1.000000 . H4 H 0.340(5) 0.831(3) 0.5358(19) 0.141(12) Uani 1.000000 . C5 C 0.2645(3) 0.6965(2) 0.44633(15) 0.0703(7) Uani 1.000000 . C6 C 0.2546(5) 0.7767(3) 0.3849(2) 0.0904(10) Uani 1.000000 . H6 H 0.282(5) 0.869(3) 0.402(2) 0.147(14) Uani 1.000000 . C7 C 0.2079(4) 0.7386(4) 0.3086(2) 0.1004(11) Uani 1.000000 . H7 H 0.204(4) 0.801(3) 0.2589(17) 0.152(14) Uani 1.000000 . C8 C 0.1696(4) 0.6185(4) 0.29204(19) 0.0935(10) Uani 1.000000 . H8 H 0.131(4) 0.588(3) 0.2302(17) 0.128(12) Uani 1.000000 . C9 C 0.1789(3) 0.5364(3) 0.35171(13) 0.0734(7) Uani 1.000000 . C10 C 0.1420(4) 0.4127(3) 0.33561(16) 0.0811(8) Uani 1.000000 . H10 H 0.099(4) 0.386(3) 0.2723(14) 0.134(12) Uani 1.000000 . C11 C 0.1571(4) 0.3318(3) 0.39338(16) 0.0745(8) Uani 1.000000 . H11 H 0.130(4) 0.235(3) 0.3812(16) 0.115(10) Uani 1.000000 . C12 C 0.2134(3) 0.3660(2) 0.47355(12) 0.0587(6) Uani 1.000000 . C13 C 0.2366(3) 0.2832(2) 0.53504(13) 0.0599(6) Uani 1.000000 . C14 C 0.2857(3) 0.3243(2) 0.61135(14) 0.0588(6) Uani 1.000000 . H14 H 0.305(4) 0.257(2) 0.6605(15) 0.100(8) Uani 1.000000 . C15 C 0.2452(3) 0.4895(2) 0.49166(12) 0.0542(5) Uani 1.000000 . C16 C 0.2283(3) 0.5738(2) 0.43020(12) 0.0619(6) Uani 1.000000 . C17 C 0.3835(4) 0.4732(3) 0.71438(15) 0.0639(6) Uani 1.000000 . C18 C 0.3543(6) 0.3854(4) 0.77397(19) 0.0856(9) Uani 1.000000 . H18a H 0.446(6) 0.312(4) 0.777(2) 0.168(19) Uani 1.000000 . H18b H 0.393(6) 0.428(3) 0.8321(18) 0.171(17) Uani 1.000000 . H18c H 0.214(6) 0.351(4) 0.761(2) 0.170(19) Uani 1.000000 . C19 C 0.2228(4) 0.1518(3) 0.52363(18) 0.0755(8) Uani 1.000000 . C20 C 0.1873(7) 0.0735(3) 0.5880(2) 0.0898(10) Uani 1.000000 . H20a H 0.157(6) -0.021(3) 0.563(2) 0.191(19) Uani 1.000000 . H20b H 0.318(6) 0.069(3) 0.630(3) 0.178(19) Uani 1.000000 . H20c H 0.085(7) 0.111(4) 0.613(3) 0.172(19) Uani 1.000000 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.135(4) 0.081(3) 0.053(2) -0.008(3) 0.006(2) -0.020(2) O2 0.222(5) 0.070(3) 0.122(4) -0.039(3) 0.083(3) -0.047(3) C1 0.0528(11) 0.0628(13) 0.0488(11) 0.0025(10) 0.0145(9) -0.0083(10) C2 0.0481(11) 0.0614(13) 0.0536(12) 0.0015(9) 0.0147(9) -0.0072(10) C3 0.0685(14) 0.0623(15) 0.0694(16) -0.0007(11) 0.0192(12) -0.0063(13) H3 0.16(3) 0.11(2) 0.082(19) -0.011(18) 0.029(19) -0.044(17) C4 0.0711(15) 0.0693(17) 0.0885(19) 0.0007(14) 0.0231(14) 0.0034(16) H4 0.18(3) 0.08(2) 0.17(3) -0.01(2) 0.06(2) -0.01(2) C5 0.0559(13) 0.0790(17) 0.0775(17) 0.0081(12) 0.0187(12) 0.0153(14) C6 0.0699(17) 0.102(3) 0.101(3) 0.0120(19) 0.0241(17) 0.036(2) H6 0.11(3) 0.16(3) 0.17(3) 0.04(3) 0.03(2) 0.03(3) C7 0.0692(17) 0.145(3) 0.088(2) 0.0203(19) 0.0201(16) 0.049(2) H7 0.15(3) 0.20(4) 0.11(2) 0.03(2) 0.03(2) 0.11(3) C8 0.0658(16) 0.151(3) 0.0639(18) 0.0144(19) 0.0150(14) 0.029(2) H8 0.12(3) 0.19(4) 0.071(19) 0.02(2) 0.010(18) 0.04(2) C9 0.0499(12) 0.118(2) 0.0520(13) 0.0111(13) 0.0102(10) 0.0087(14) C10 0.0661(15) 0.122(3) 0.0524(15) 0.0025(15) 0.0092(11) -0.0117(17) H10 0.14(3) 0.20(3) 0.055(16) -0.01(2) -0.001(17) -0.049(19) C11 0.0661(15) 0.098(2) 0.0581(15) -0.0040(15) 0.0121(11) -0.0209(16) H11 0.14(3) 0.11(2) 0.09(2) -0.01(2) 0.017(18) -0.02(2) C12 0.0513(11) 0.0754(15) 0.0502(12) -0.0005(10) 0.0137(9) -0.0161(11) C13 0.0569(12) 0.0646(14) 0.0597(13) -0.0017(10) 0.0169(10) -0.0118(11) C14 0.0582(13) 0.0623(14) 0.0574(13) 0.0005(10) 0.0168(10) -0.0080(11) H14 0.12(2) 0.089(19) 0.10(2) -0.001(16) 0.033(17) 0.028(16) C15 0.0434(10) 0.0706(14) 0.0493(11) 0.0036(9) 0.0120(8) -0.0048(10) C16 0.0439(11) 0.0870(18) 0.0557(12) 0.0070(10) 0.0137(9) 0.0067(12) C17 0.0655(15) 0.0752(18) 0.0509(14) 0.0025(13) 0.0133(11) -0.0113(14) C18 0.095(2) 0.106(3) 0.0547(16) -0.007(2) 0.0149(17) 0.0056(17) H18a 0.17(4) 0.20(5) 0.13(4) 0.07(3) 0.03(3) 0.03(3) H18b 0.27(5) 0.18(4) 0.07(2) -0.07(3) 0.05(3) -0.04(2) H18c 0.13(3) 0.27(5) 0.11(3) -0.04(4) 0.03(3) 0.05(3) C19 0.0792(17) 0.0676(18) 0.083(2) -0.0074(13) 0.0259(14) -0.0248(16) C20 0.101(3) 0.071(2) 0.093(2) 0.001(2) 0.011(2) 0.0011(18) H20a 0.29(5) 0.053(19) 0.20(4) -0.06(3) 0.02(3) -0.06(2) H20b 0.16(4) 0.11(3) 0.22(5) 0.02(3) -0.04(3) 0.02(3) H20c 0.21(5) 0.11(3) 0.21(5) 0.02(3) 0.09(4) 0.06(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_dispersion_source C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.04960 0.03234 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -2 981.67 9.52 0 0 -3 0.03 0.22 0 0 -4 196.76 3.66 0 0 -5 0.07 0.14 0 0 -5 -0.16 0.3 0 0 -6 217.13 4.73 0 0 -6 225.83 3.04 0 0 -7 -0.08 0.4 0 0 -8 53.14 2.64 0 0 -9 -0.11 0.44 0 0 -10 0.75 0.57 0 0 -11 0.29 0.52 0 0 -11 -0.04 0.2 0 0 -12 17.64 2.03 0 0 -12 17.58 1.02 0 0 -13 0.32 0.28 0 0 -14 -0.1 0.3 0 0 -15 0.26 0.28 0 0 -16 13.07 1.04 0 0 -17 -0.2 0.33 0 0 -18 -0.09 0.28 0 0 -19 0.02 0.25 0 0 -20 5.28 0.39 0 0 -21 0.05 0.18 0 1 -1 1653.88 15.06 0 1 -2 338.51 4.08 0 -1 -2 332.54 4.03 0 -1 -3 532.36 6.38 0 1 -3 529.28 6.38 0 1 -4 6.62 0.65 0 -1 -4 5.09 0.6 0 -1 -5 19.31 1.2 0 1 -5 19.42 0.95 0 1 -5 19.79 1.22 0 1 -6 22.87 1.45 0 1 -6 21.17 1.05 0 -1 -6 23.64 1.48 0 1 -7 2.3 0.4 0 -1 -7 2.01 0.56 0 1 -7 2.1 0.59 0 -1 -8 1.01 0.49 0 1 -8 1.11 0.51 0 1 -9 10.39 1.28 0 -1 -9 12.85 1.42 0 -1 -10 4.26 0.94 0 1 -10 3.27 0.81 0 1 -11 10.06 0.7 0 -1 -11 8.86 0.69 0 1 -11 11.98 1.58 0 1 -11 9.92 0.74 0 -1 -11 12.07 1.58 0 1 -12 3.77 0.53 0 -1 -12 3.12 0.47 0 1 -12 3.15 0.46 0 1 -12 3.76 1 0 -1 -12 2.45 0.85 0 -1 -13 44.61 1.73 0 1 -13 41.64 1.67 0 1 -13 44.39 1.57 0 -1 -14 74.36 2.32 0 1 -14 71.36 2.27 0 1 -14 66.74 2.04 0 -1 -15 15.84 1.13 0 1 -15 14.49 1.07 0 1 -16 0.78 0.39 0 -1 -16 1.3 0.44 0 1 -17 0.5 0.32 0 -1 -17 0.95 0.37 0 -1 -18 1.09 0.38 0 1 -18 0.46 0.33 0 -1 -18 -0.25 1.15 0 1 -19 0.49 0.28 0 1 -19 0.21 0.33 0 -1 -19 0.52 0.27 0 -1 -19 0.35 1.03 0 1 -20 -0.13 0.27 0 -1 -20 0.22 0.23 0 -1 -20 -0.34 0.89 0 -1 -20 -0.24 0.3 0 -1 -21 2.57 0.3 0 -1 -21 2.85 0.26 0 1 -21 2.79 0.29 0 2 0 53.48 1.54 0 2 0 52.24 1.5 0 2 1 32.95 1.22 0 2 1 29.44 1.02 0 -2 -2 375.36 4.38 0 2 -2 376.67 4.45 0 2 -3 192.81 3.22 0 -2 -3 184.71 3.14 0 -2 -4 23.31 1.17 0 2 -4 22.93 1.16 0 -2 -5 15.41 1.08 0 2 -5 15.38 1.1 0 2 -6 19.81 1.22 0 -2 -6 20.23 1.36 0 2 -6 18.08 1.31 0 2 -7 58.41 2.18 0 -2 -7 55.47 2.48 0 2 -7 56.82 2.53 0 -2 -8 6.39 1 0 2 -8 6.68 0.78 0 2 -8 6.73 1.01 0 -2 -9 0.43 0.48 0 2 -9 0.11 0.43 0 -2 -10 22.73 2.03 0 2 -10 22.83 2.02 0 2 -11 6.64 0.62 0 2 -11 8.23 0.65 0 2 -11 6.67 1.2 0 -2 -11 7.79 0.67 0 -2 -11 6.19 1.21 0 2 -12 62.36 1.96 0 2 -12 60.8 1.84 0 -2 -12 59.66 1.91 0 2 -12 61.17 3.75 0 -2 -12 54.99 3.61 0 2 12 61.26 1.92 0 2 -13 140.91 3.18 0 2 -13 139.62 3.03 0 -2 -13 138.05 3.15 0 -2 -14 102.64 2.75 0 2 -14 102.31 2.77 0 2 -14 99.97 2.58 0 -2 -15 3.48 0.57 0 2 -15 3.55 0.56 0 2 -15 3.94 0.55 0 2 -16 0.72 0.31 0 2 -16 0.71 0.35 0 -2 -16 0.55 0.36 0 2 -17 0.1 0.29 0 -2 -17 0.38 0.34 0 -2 -17 -0.49 1.27 0 -2 -17 0.46 0.35 0 -2 -18 -0.31 1.14 0 2 -18 0.51 0.36 0 -2 -19 -0.35 1.08 0 2 -19 -0.12 0.32 0 2 -19 -0.03 0.24 0 -2 -19 0.08 0.24 0 2 19 0.16 0.24 0 2 20 0.64 0.23 0 -2 -20 0.54 0.2 0 2 -20 0.66 0.23 0 2 -20 0.48 0.27 0 -2 -20 0.74 0.3 0 -2 -21 -0.04 0.6 0 -2 -21 -0.16 0.16 0 -2 -21 0.12 0.21 0 2 -21 0.14 0.16 0 2 -21 -0.02 0.2 0 3 0 -0.14 0.34 0 3 1 8.21 0.8 0 3 1 9.39 0.72 0 3 2 25.36 1.36 0 3 2 25.97 1.12 0 3 -2 24.98 0.84 0 3 -3 0.43 0.21 0 -3 -3 0.74 0.24 0 3 -4 18.55 1.07 0 -3 -4 20.4 1.08 0 3 -5 239 4.57 0 -3 -5 222.01 4.38 0 -3 -6 305.37 5.73 0 3 -6 311.89 5.95 0 3 -6 311.15 5.86 0 3 -7 23.55 1.6 0 3 -7 22.29 1.59 0 -3 -7 22.35 1.59 0 -3 -8 41.86 2.34 0 3 -8 38.23 2.25 0 3 -8 37.23 2.06 0 3 -9 1.99 0.63 0 -3 -9 2.83 0.73 0 -3 -10 18.48 1.84 0 3 -10 17.54 0.92 0 3 -10 15.7 0.88 0 3 -10 14.57 1.64 0 -3 -11 17.79 1.93 0 3 11 20.5 1.11 0 -3 -11 19.3 1.02 0 3 -11 20.66 1.06 0 3 -11 20.26 1.05 0 3 -11 16.89 1.89 0 3 -12 0.72 0.31 0 3 -12 0.49 0.29 0 3 -12 0.65 0.62 0 3 12 0.62 0.29 0 -3 -12 0.52 0.29 0 3 13 61.03 2.09 0 3 -13 58.53 1.98 0 3 -13 61.5 2 0 -3 -13 62.96 2.04 0 3 14 9.16 0.85 0 3 -14 9.79 0.84 0 3 -14 9.85 0.85 0 -3 -14 11.27 0.88 0 -3 -15 5.47 0.67 0 3 -15 6.53 0.7 0 3 -15 6.8 0.73 0 -3 -16 33.63 1.55 0 3 -16 33.65 1.55 0 3 -16 31.87 1.45 0 3 -17 1.52 0.39 0 -3 -17 1.8 0.42 0 3 -17 2.05 0.45 0 3 -17 1.61 0.39 0 -3 -18 1.07 0.36 0 3 -18 1.37 0.3 0 -3 -18 1.15 0.3 0 3 -18 1.56 0.38 0 -3 -19 -0.1 0.97 0 3 -19 0.49 0.22 0 -3 -19 0.68 0.31 0 3 -19 0.22 0.28 0 -3 -19 0.54 0.22 0 3 19 0.19 0.27 0 -3 -20 0.04 0.25 0 -3 -20 0.35 0.18 0 -3 -20 0.61 0.26 0 3 20 0.38 0.21 0 -3 -20 -0.1 0.82 0 3 -20 0.41 0.23 0 3 -20 0.48 0.19 0 -3 -21 0.04 0.54 0 3 -21 0.03 0.1 0 -3 -21 0.13 0.17 0 3 21 0.05 0.14 0 4 0 44.77 2.04 0 4 1 0.2 0.36 0 4 2 4.16 0.68 0 4 3 59.76 2.49 0 4 4 11.49 1.17 0 4 5 91.11 3.38 0 4 -5 95.39 2.73 0 4 -6 86.52 3.28 0 4 -6 86.65 2.89 0 4 -7 0.08 0.22 0 4 -7 -0.09 0.35 0 4 -8 0.69 0.51 0 4 -8 1.23 0.48 0 4 -9 6.2 1.03 0 4 -9 5.88 0.99 0 4 -10 0.22 0.25 0 4 -10 0.25 0.36 0 4 10 0.2 0.26 0 4 11 34.11 1.49 0 4 -11 35.07 1.44 0 4 -12 0.47 0.32 0 4 -12 0.79 0.31 0 4 12 0.92 0.38 0 4 13 5.39 0.67 0 4 -13 4.4 0.57 0 4 -13 5.03 0.62 0 4 14 5.42 0.69 0 4 -14 4.59 0.59 0 4 -14 4.79 0.61 0 4 -15 13.96 0.99 0 4 15 16.66 1.15 0 4 -15 16.32 1.06 0 4 16 13.12 0.99 0 4 -16 11.49 0.88 0 -4 -16 13.79 0.83 0 4 -17 0.85 0.27 0 -4 -17 0.7 0.37 0 4 -17 1.31 0.36 0 -4 -18 0.22 1.07 0 4 -18 0.12 0.22 0 -4 -18 0.06 0.31 0 4 19 0.07 0.22 0 -4 -19 0.02 0.28 0 4 -19 0.21 0.18 0 -4 -19 0.12 0.27 0 -4 -19 0.18 0.9 0 -4 -20 0.09 0.75 0 4 20 1.38 0.23 0 4 21 0.09 0.12 0 4 21 0.33 0.21 0 5 0 -0.25 0.39 0 5 1 525.96 8.96 0 5 2 328.75 6.86 0 5 3 141.45 4.46 0 5 4 1.89 0.64 0 5 -5 6.35 1.01 0 5 5 5.47 0.98 0 5 -6 32.87 2.27 0 5 6 29.48 2.24 0 5 7 3.85 0.96 0 5 7 3.92 0.47 0 5 -7 4.59 0.48 0 5 -7 2.63 0.78 0 5 8 6.63 1.23 0 5 -8 7.14 0.61 0 5 -8 8.86 1.24 0 5 8 5.81 0.6 0 5 -9 3.7 0.9 0 5 -9 3.32 0.47 0 5 10 0.05 0.26 0 5 11 0.59 0.31 0 5 12 1.83 0.46 0 5 -12 2.15 0.45 0 5 13 3.95 0.61 0 5 -13 4.49 0.61 0 5 -14 1.8 0.44 0 5 14 2.61 0.53 0 5 -15 0.05 0.29 0 5 15 -0.16 0.32 0 5 16 1.69 0.43 0 -5 -16 2.2 0.45 0 5 16 2.02 0.51 0 5 -16 1.72 0.39 0 -5 -17 1.21 1.15 0 -5 -17 0.71 0.36 0 5 17 1.31 0.43 0 -5 -18 0.2 1 0 -5 -18 1.27 0.36 0 5 19 1.04 0.25 0 -5 -19 0.77 0.28 0 5 20 1.6 0.21 0 -5 -20 -0.43 0.66 0 6 1 1.43 0.61 0 6 2 83.11 3.66 0 6 -3 50.92 2.87 0 6 3 49.84 2.89 0 6 4 6.08 1.08 0 6 -4 6.43 1.12 0 6 5 23.66 2.15 0 6 -5 25.75 1.06 0 6 -5 24.27 1.03 0 6 -6 0.66 0.25 0 6 -6 0.26 0.42 0 6 -6 0.64 0.24 0 6 6 0.97 0.29 0 6 6 0.98 0.58 0 6 7 30.84 2.63 0 6 -7 31.06 1.22 0 6 -7 31.48 2.52 0 6 7 30.64 1.3 0 6 -7 33.77 1.31 0 6 -8 3.11 0.46 0 6 8 1.8 0.81 0 6 -8 3.77 0.99 0 6 8 2.78 0.46 0 6 9 12.75 0.93 0 6 -9 13.81 0.92 0 6 -9 12.22 1.69 0 6 -10 46.36 1.74 0 6 -11 12.03 0.91 0 6 12 0.16 0.3 0 6 13 3.2 0.57 0 6 14 0.7 0.36 0 6 -14 0.61 0.36 0 6 15 1.42 0.43 0 6 -15 0.52 0.31 0 -6 -15 1.46 0.42 0 6 15 1.13 0.49 0 6 -16 0.39 0.27 0 6 16 0.23 0.42 0 6 16 0.18 0.29 0 -6 -17 0.22 0.31 0 -6 -17 -0.43 0.99 0 6 17 0.08 0.26 0 6 18 -0.26 0.39 0 -6 -18 0.72 0.91 0 6 18 1.02 0.26 0 -6 -18 1.04 0.31 0 6 19 0.79 0.2 0 -6 -19 0.74 0.25 0 6 19 0.33 0.31 0 7 0 -0.1 0.18 0 7 0 0.23 0.46 0 7 1 0.43 0.23 0 7 -1 0.61 0.57 0 7 -2 14.24 0.84 0 7 -2 14.14 1.61 0 7 2 14.73 1.79 0 7 2 13.49 0.82 0 7 3 0.72 0.52 0 7 3 0.51 0.26 0 7 -3 0.41 0.49 0 7 -3 0.58 0.27 0 7 -3 1.02 0.28 0 7 -4 1.13 0.32 0 7 -4 0.9 0.3 0 7 -4 1.28 0.68 0 7 4 0.3 0.57 0 7 -5 23.23 2.29 0 7 5 24.26 2.35 0 7 -5 22.59 1.07 0 7 5 23.79 1.1 0 7 -5 24.63 1.14 0 7 -6 9.36 1.51 0 7 6 9.71 1.57 0 7 -6 10.47 0.77 0 7 -6 8.92 0.72 0 7 6 10.31 0.78 0 7 -7 0.83 0.32 0 7 -7 0.31 0.25 0 7 7 1.06 0.36 0 7 8 20.36 1.2 0 7 -8 20.92 1.15 0 7 -9 23.59 1.25 0 7 9 22.75 1.3 0 7 10 52.48 2.01 0 7 -10 51.38 1.89 0 7 11 50.43 2.01 0 7 -11 49.49 1.87 0 7 -12 0.43 0.33 0 7 -13 0.19 0.31 0 7 14 1.22 0.41 0 -7 -14 1.18 0.41 0 7 14 1.23 0.47 0 -7 -15 1.02 0.39 0 7 -15 0.2 0.3 0 7 15 0.37 0.32 0 7 15 0.31 0.4 0 7 16 1.02 0.27 0 -7 -16 1.34 0.37 0 7 16 0.61 0.42 0 7 17 1.23 0.26 0 -7 -17 1.87 0.35 0 -7 -17 -0.04 0.92 0 7 17 -0.52 0.39 0 7 18 0.42 0.31 0 7 18 0.83 0.2 0 -7 -18 -0.19 0.76 0 -7 -19 0.22 0.51 0 8 0 4 0.5 0 8 0 3.4 0.48 0 8 1 1.77 0.36 0 8 1 1.68 0.37 0 8 -1 1.76 0.73 0 8 2 6.56 0.62 0 8 -2 6.29 1.22 0 8 -2 6.02 0.62 0 8 2 7.34 0.69 0 8 -3 28.36 2.59 0 8 3 28.97 1.31 0 8 -3 29.37 1.33 0 8 3 25.73 2.57 0 8 -4 48.27 1.72 0 8 4 49.21 1.73 0 8 -4 48.74 1.64 0 8 -5 78.75 2.22 0 8 -5 77.09 2.13 0 8 5 78.27 2.24 0 8 -6 43.29 1.63 0 8 -6 43 1.65 0 8 6 41.81 1.65 0 8 6 44.21 1.66 0 8 7 23.08 1.25 0 8 -7 21.87 1.18 0 8 7 23.77 1.23 0 8 -7 24.46 1.25 0 8 8 2.85 0.51 0 8 -8 3.85 0.55 0 8 -9 0.09 0.3 0 8 9 0.35 0.32 0 8 -10 1.74 0.44 0 8 10 1.3 0.46 0 8 -11 0.56 0.32 0 8 11 0.37 0.34 0 8 12 4.79 0.65 0 8 12 4.49 0.6 0 8 -12 4.54 0.61 0 8 -13 1.41 0.38 0 8 13 0.88 0.37 0 -8 -13 1 0.4 0 8 13 1.73 0.48 0 8 -14 -0.04 0.25 0 8 14 -0.38 0.45 0 -8 -14 0.05 0.34 0 8 14 0.13 0.25 0 8 15 0.46 0.23 0 -8 -15 0.51 0.32 0 8 15 -0.11 0.39 0 8 15 0.36 0.47 0 8 16 2.62 0.27 0 -8 -16 3.28 0.4 0 8 16 -0.63 0.37 0 8 16 0.38 0.42 0 8 17 2.45 0.22 0 -8 -17 2.71 0.34 0 9 0 -0.14 0.27 0 9 1 0.88 0.34 0 9 1 1.07 0.32 0 9 2 11.12 0.89 0 9 -2 10.95 0.88 0 9 2 10.02 0.8 0 9 -3 35.39 1.55 0 9 3 33.16 1.52 0 9 3 32.78 1.46 0 9 -4 81.56 2.41 0 9 4 78.76 2.33 0 9 4 76.33 2.34 0 9 -5 48.01 1.82 0 9 5 53.1 1.92 0 9 5 48.65 1.84 0 9 -6 -0.09 0.28 0 9 -6 0.13 0.28 0 9 6 0.05 0.28 0 9 7 2.89 0.5 0 9 -7 1.89 0.44 0 9 -7 1.5 0.4 0 9 8 0.71 0.34 0 9 -8 0.67 0.34 0 9 8 0.78 0.36 0 9 -9 1.89 0.44 0 9 9 2.65 0.5 0 9 -10 5.48 0.65 0 9 10 4.14 0.58 0 9 11 2.64 0.5 0 -9 -11 1.53 0.41 0 9 -11 2.08 0.45 0 9 -12 0.04 0.25 0 -9 -12 0.14 0.33 0 9 13 0.12 0.5 0 -9 -13 -0.06 0.3 0 9 14 0.03 0.45 0 -9 -14 -0.05 0.3 0 -9 -15 0.27 0.26 0 9 15 0.3 0.4 0 9 16 0.94 0.32 0 -9 -16 0.67 0.24 0 -9 -16 0.28 0.69 0 -9 -17 0.93 0.18 0 -9 -17 0.16 0.45 0 10 0 2.68 0.51 0 10 1 6.61 0.73 0 10 2 0.94 0.38 0 10 -2 0.89 0.38 0 10 3 14.54 1 0 10 -3 16.31 1.1 0 10 3 16.7 1.1 0 10 -4 6.32 0.7 0 10 4 5.69 0.65 0 10 4 5.73 0.68 0 10 5 0.65 0.34 0 10 -5 1.23 0.37 0 10 5 0.97 0.36 0 10 6 0.9 0.35 0 10 -6 1.2 0.37 0 10 6 1.18 0.39 0 10 7 -0.14 0.26 0 10 7 0.38 0.3 0 -10 -8 0.07 0.67 0 10 8 1.95 0.45 0 10 8 -1.17 0.65 0 10 8 2.38 0.48 0 10 9 1.08 0.37 0 10 10 0.11 0.55 0 10 10 0.17 0.25 0 10 11 0.71 0.54 0 10 12 0.13 0.5 0 -10 -13 0.18 0.26 0 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0.08 0.23 0 12 -3 0.17 0.34 0 12 3 0.2 0.25 0 12 3 0.59 0.41 0 12 -3 0.28 0.27 0 12 3 -0.3 0.29 0 12 -4 0.38 0.36 0 12 4 0.49 0.3 0 -12 -4 0.37 0.54 0 12 4 0.11 0.28 0 12 -4 0.38 0.27 0 12 5 -0.27 0.42 0 12 -5 0.65 0.36 0 12 5 -0.14 0.31 0 12 5 2.9 0.39 0 -12 -5 2.35 0.61 0 12 6 0.19 0.25 0 12 6 -0.01 0.25 0 -12 -6 0.41 0.5 0 12 6 -0.07 0.37 0 12 6 -0.31 0.33 0 12 7 0.01 0.25 0 12 7 -0.05 0.25 0 12 7 -0.21 0.35 0 12 8 0.06 0.34 0 12 9 -0.26 0.26 0 12 9 -0.05 0.33 0 12 10 -0.25 0.25 0 12 10 -0.14 0.27 0 12 11 -0.07 0.18 0 12 11 1.03 0.15 0 13 0 0.03 0.31 0 13 0 0.1 0.23 0 13 1 0.17 0.31 0 13 -1 -0.11 0.31 0 13 -1 0.08 0.3 0 13 1 0.01 0.29 0 13 -1 0.01 0.23 0 13 -2 0.05 0.31 0 13 2 -0.2 0.34 0 13 2 0.22 0.31 0 13 2 -0.14 0.22 0 13 2 0.7 0.27 0 13 -2 0.91 0.26 0 13 -3 0.11 0.28 0 13 3 -0.04 0.2 0 13 -3 0.16 0.21 0 13 3 0.14 0.23 0 13 3 0.04 0.33 0 13 3 -0.03 0.3 0 13 -4 -0.12 0.29 0 13 4 -0.14 0.3 0 13 -4 1.26 0.24 0 13 4 -0.44 0.27 0 13 4 1.04 0.27 0 13 5 -0.19 0.22 0 13 5 0.1 0.26 0 13 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-0.03 0.3 7 5 -14 -0.12 0.27 7 -5 -13 -0.14 0.35 7 5 -13 0.28 0.34 7 5 -13 0.08 0.29 7 -5 -12 0.03 0.38 7 5 -12 0.62 0.39 7 5 -12 0.43 0.35 7 5 -12 -0.25 0.32 7 -5 -11 0.36 0.39 7 5 -11 0.04 0.4 7 5 -11 -0.33 0.39 7 -5 -10 -0.42 0.41 7 5 -10 0.11 0.4 7 5 -10 0.4 0.37 7 -5 -9 0.13 0.43 7 5 -9 0.41 0.45 7 5 -9 0.44 0.39 7 5 -8 0.18 0.46 7 5 -8 0.04 0.38 7 5 -7 0.5 0.45 7 5 -7 0.02 0.42 7 5 -7 0.38 0.27 7 5 -7 0.69 0.51 7 5 -6 0.22 0.47 7 5 -6 0.13 0.43 7 5 -6 0.69 0.33 7 5 -6 -0.96 0.52 7 5 -5 0.33 0.49 7 5 -5 1.18 0.45 7 -5 -5 1.57 0.7 7 5 -5 1.4 0.4 7 5 -4 -0.39 0.55 7 5 -4 0.9 0.46 7 -5 -4 1.63 0.71 7 5 -4 1.14 0.38 7 -5 -3 1.85 0.83 7 5 -3 -0.3 0.55 7 5 -3 1.89 0.52 7 -5 -3 1.07 0.71 7 5 -3 2.15 0.46 7 5 -2 -0.14 0.57 7 5 -2 3.22 0.55 7 5 -2 4.63 0.6 7 -5 -2 0.72 0.67 7 -5 -1 0.23 0.78 7 5 -1 -0.24 0.49 7 5 -1 0.06 0.45 7 5 -1 0.21 0.28 7 -5 0 0.2 0.76 7 5 0 0.36 0.45 7 5 0 0.08 0.42 7 -5 0 -0.56 0.64 -7 5 0 0.09 0.97 7 5 1 -0.51 0.53 7 5 1 1.59 0.52 7 -5 1 0.19 0.62 -7 5 -1 0.73 0.95 7 -5 2 2.26 0.8 7 5 2 -0.53 0.5 7 5 2 0.29 0.46 7 -5 2 1.76 0.61 7 5 3 0.04 0.41 7 5 3 -0.05 0.39 7 -5 3 0.33 0.56 7 5 4 -0.55 0.48 7 5 4 0.22 0.42 7 5 5 -0.18 0.39 7 5 5 -0.5 0.4 7 5 6 -0.04 0.32 7 5 6 -0.66 0.33 7 5 7 -0.06 0.26 7 -6 -13 -0.31 0.31 7 -6 -12 -0.08 0.34 7 6 -12 0.16 0.3 7 -6 -11 0.26 0.37 7 -6 -11 0.52 0.25 7 6 -11 1.08 0.35 7 -6 -10 0.11 0.37 7 6 -10 0.75 0.38 7 -6 -9 0.04 0.38 7 6 -9 -0.02 0.37 7 -6 -8 -0.57 0.4 7 6 -8 0.86 0.4 7 6 -7 1.31 0.43 7 6 -6 3.55 0.52 7 6 -5 0.22 0.41 7 6 -4 1.29 0.47 7 -6 -4 -0.2 0.6 7 6 -3 0.54 0.42 7 -6 -3 0.2 0.6 7 6 -2 1.03 0.44 7 -6 -2 0.4 0.6 7 6 -1 0.63 0.42 7 -6 -1 0.55 0.59 7 6 0 0.64 0.41 7 6 1 0.89 0.43 7 6 2 0.02 0.41 7 6 2 -0.05 0.37 7 -6 2 -0.06 0.53 -7 6 -2 -0.44 0.81 7 6 3 -0.18 0.4 7 6 3 -0.16 0.41 7 -6 3 -0.6 0.53 -7 6 -3 0.35 0.79 7 6 4 -0.32 0.36 7 6 4 -0.27 0.38 7 -6 4 0.22 0.48 -7 6 -4 -0.56 0.74 7 6 5 -0.37 0.33 7 6 5 -0.37 0.33 7 -6 5 -0.03 0.44 -7 6 -5 -0.21 0.65 7 6 6 -0.25 0.27 7 6 6 -0.47 0.26 7 7 -12 3.11 0.35 7 -7 -12 -0.05 0.14 7 -7 -11 0.14 0.3 7 7 -11 0.16 0.29 7 -7 -11 -0.05 0.21 7 7 -11 0.13 0.28 7 -7 -10 0.32 0.33 7 7 -10 -0.16 0.33 7 -7 -10 -0.08 0.23 7 7 -10 0.16 0.29 7 -7 -9 0.52 0.35 7 7 -9 -0.29 0.35 7 7 -9 0.11 0.34 7 -7 -8 0.34 0.36 7 7 -8 -0.02 0.39 7 7 -8 0.15 0.35 7 7 -7 0.35 0.39 7 7 -7 0.55 0.36 7 7 -6 0.31 0.42 7 7 -6 1.4 0.39 7 7 -5 0.08 0.39 7 7 -5 0.07 0.37 7 7 -4 -0.26 0.38 7 7 -4 0.23 0.36 7 7 -3 -0.37 0.41 7 7 -3 0.58 0.37 7 -7 -3 -0.28 0.52 7 7 -2 0.12 0.35 7 7 -2 0.02 0.36 7 -7 -2 0.32 0.52 7 7 -1 -0.11 0.36 7 7 -1 0.16 0.35 7 -7 -1 0.01 0.49 7 7 0 0.07 0.35 7 7 0 0.09 0.34 7 -7 0 -0.24 0.48 7 7 1 -0.18 0.34 7 7 1 0.2 0.33 7 -7 1 -0.29 0.47 7 7 2 0.1 0.31 7 7 2 -0.16 0.32 7 -7 2 0.23 0.44 7 7 3 -0.06 0.3 7 7 3 -0.03 0.29 7 -7 3 -0.28 0.41 7 7 4 0.13 0.25 7 7 4 0.08 0.25 7 -7 4 0.59 0.37 7 7 5 -0.11 0.19 7 7 5 -0.03 0.19 7 -8 -10 -0.22 0.23 7 8 -10 0.02 0.21 7 -8 -10 0.07 0.17 7 8 -10 0.03 0.22 7 -8 -9 -0.31 0.26 7 8 -9 -0.01 0.25 7 -8 -9 0.06 0.21 7 8 -9 0.05 0.26 7 -8 -8 0.49 0.27 7 8 -8 -0.07 0.27 7 -8 -8 0.08 0.23 7 8 -8 -0.05 0.28 7 8 -7 0.3 0.3 7 8 -7 0.18 0.29 7 8 -6 0.09 0.3 7 8 -6 0.23 0.31 7 8 -5 -0.01 0.3 7 8 -5 0.01 0.3 7 8 -4 -0.03 0.3 7 8 -4 0.11 0.29 7 8 -3 0.01 0.29 7 8 -3 0.06 0.3 7 8 -2 -0.12 0.31 7 8 -2 0.48 0.32 7 8 -1 -0.05 0.29 7 8 -1 -0.16 0.3 7 8 0 0.16 0.28 7 8 0 0.35 0.3 7 8 1 -0.01 0.24 7 8 1 0.04 0.25 7 8 2 0.03 0.21 7 8 2 -0.02 0.23 7 8 3 -0.18 0.18 7 9 -7 0.01 0.18 7 -9 -6 0.08 0.17 8 0 -15 -0.01 0.1 8 0 -15 -0.02 0.21 8 0 -14 0.69 0.16 8 0 -14 -0.12 0.27 8 0 -13 -0.12 0.15 8 0 -13 -0.28 0.32 8 0 -12 0.09 0.17 8 0 -12 -0.22 0.32 8 0 -11 0.01 0.18 8 0 -11 0.21 0.33 8 0 -11 0.16 0.4 8 0 -10 0.28 0.19 8 0 -10 0.32 0.42 8 0 -9 0.1 0.19 8 0 -8 1.3 0.27 8 0 -7 -0.05 0.2 8 0 -5 0.05 0.72 8 0 -4 11.11 0.95 8 0 -3 -0.25 0.73 8 0 -2 0.48 0.68 8 0 2 0.51 0.61 8 0 3 0.01 0.55 8 0 4 0.55 0.52 8 0 5 -0.09 0.41 8 1 -15 0.07 0.09 8 -1 -15 0.01 0.09 8 1 -15 0.04 0.18 8 1 -14 0.14 0.13 8 -1 -14 0.19 0.12 8 1 -14 0.3 0.25 8 -1 -14 -0.26 0.29 8 1 -13 0.29 0.15 8 -1 -13 0.33 0.16 8 1 -13 -0.26 0.31 8 -1 -13 0.12 0.29 8 1 -12 0.93 0.2 8 -1 -12 0.76 0.19 8 1 -12 -0.1 0.32 8 -1 -12 -0.46 0.39 8 1 -11 2.64 0.28 8 -1 -11 2.8 0.29 8 1 -11 -0.21 0.34 8 1 -11 0.32 0.41 8 1 -10 0.87 0.23 8 -1 -10 1.09 0.24 8 1 -9 0.23 0.2 8 -1 -9 -0.01 0.19 8 1 -9 -0.34 0.45 8 1 -8 0.67 0.23 8 -1 -8 0.22 0.21 8 1 -7 0.11 0.19 8 -1 -7 0.13 0.2 8 1 -6 6.16 0.44 8 -1 -5 15.49 1 8 1 -4 31.79 0.99 8 -1 -4 31.68 0.99 8 -1 -4 31.55 1.31 8 1 -4 33.11 1.27 8 1 -3 11.03 0.61 8 -1 -3 10.37 0.65 8 -1 -3 11.05 0.96 8 1 -2 4.22 0.43 8 -1 -2 4.16 0.42 8 -1 -2 4.12 0.81 8 1 -1 0.53 0.29 8 -1 -1 0.75 0.29 8 -1 -1 0.38 0.7 8 -1 -1 -0.23 0.53 8 1 0 -0.1 0.25 8 -1 0 0.12 0.27 8 -1 0 0.08 0.51 8 1 1 0.3 0.26 8 -1 1 0.2 0.25 8 -1 1 0.19 0.62 8 -1 1 1.22 0.47 8 1 2 0.45 0.25 8 -1 2 0.26 0.24 8 -1 2 0.03 0.6 8 1 3 -0.04 0.21 8 -1 3 0.08 0.23 8 -1 3 0.15 0.54 8 1 4 -0.03 0.2 8 -1 4 0.04 0.2 8 -1 4 0.13 0.5 8 1 4 0.2 0.47 8 1 5 0.22 0.17 8 -1 5 0.03 0.16 8 -1 5 -0.02 0.38 8 1 5 0.08 0.4 8 -1 6 -0.04 0.13 8 -2 -15 -0.03 0.17 8 2 -14 -0.02 0.11 8 -2 -14 0.09 0.11 8 2 -14 0.02 0.21 8 2 -13 0.12 0.14 8 -2 -13 0.27 0.14 8 2 -13 -0.14 0.27 8 2 -12 0.27 0.16 8 -2 -12 0.29 0.16 8 2 -12 -0.19 0.3 8 2 -11 2.39 0.25 8 -2 -11 2.7 0.27 8 2 -10 3.38 0.29 8 -2 -10 3.18 0.3 8 2 -9 2.91 0.3 8 -2 -9 3.09 0.31 8 2 -8 0.04 0.18 8 -2 -8 -0.09 0.19 8 2 -7 1.34 0.26 8 -2 -7 1.34 0.26 8 -2 -6 8.88 0.85 8 2 -6 9.47 0.5 8 -2 -6 9.16 0.5 8 -2 -5 23.34 1.13 8 -2 -4 35.53 1.02 8 -2 -4 35.24 1.32 8 2 -3 6.01 0.47 8 -2 -3 5.92 0.47 8 -2 -3 5.7 0.83 8 2 -2 0.21 0.27 8 -2 -2 0.22 0.28 8 -2 -2 0.28 0.69 8 -2 -2 0.61 0.56 8 2 -1 1.12 0.29 8 -2 -1 0.98 0.3 8 -2 -1 0.91 0.69 8 -2 -1 1.2 0.54 8 2 0 0.23 0.24 8 -2 0 0.1 0.25 8 -2 0 -0.17 0.5 8 2 1 0.04 0.23 8 -2 1 -0.05 0.24 8 -2 1 -0.15 0.59 8 -2 1 0.87 0.49 8 2 2 0.53 0.23 8 -2 2 0.45 0.24 8 -2 2 0.35 0.6 8 -2 2 0.04 0.45 8 2 3 -0.02 0.2 8 -2 3 0.16 0.21 8 -2 3 0.09 0.51 8 -2 3 0.72 0.4 8 2 4 0.01 0.17 8 -2 4 -0.01 0.18 8 -2 4 0.12 0.45 8 -2 4 -0.19 0.26 8 2 5 0.29 0.15 8 -2 5 0.17 0.16 8 2 5 0.03 0.38 8 -3 -14 0.12 0.21 8 3 -13 0.44 0.11 8 -3 -13 0.46 0.12 8 3 -12 1.01 0.31 8 3 -12 1.1 0.16 8 -3 -12 1.33 0.18 8 3 -11 -0.05 0.31 8 3 -11 0.09 0.13 8 -3 -11 0.09 0.15 8 3 -10 0.41 0.36 8 3 -10 0.93 0.19 8 -3 -10 0.88 0.19 8 3 -9 0.12 0.36 8 3 -9 0.52 0.18 8 -3 -9 0.59 0.18 8 3 -9 -0.09 0.41 8 3 -8 1.01 0.2 8 -3 -8 1 0.22 8 3 -7 0.28 0.37 8 3 -7 0.23 0.17 8 -3 -7 0.03 0.18 8 3 -6 -0.06 0.44 8 3 -6 2.9 0.29 8 -3 -6 3.52 0.31 8 3 -6 0.05 0.46 8 -3 -5 9.22 0.85 8 3 -5 8.89 0.45 8 -3 -5 9.58 0.47 8 -3 -4 0.25 0.66 8 3 -4 -0.02 0.38 8 -3 -3 0.57 0.29 8 -3 -3 0.84 0.68 8 3 -3 -0.24 0.4 8 -3 -3 0.78 0.6 8 3 -2 6.63 0.42 8 -3 -2 5.32 0.41 8 -3 -2 4.71 0.76 8 3 -2 -0.31 0.42 8 -3 -2 -0.97 0.59 8 3 -1 0.68 0.25 8 -3 -1 0.71 0.26 8 3 -1 -0.22 0.38 8 -3 -1 -0.82 0.55 8 3 0 -0.01 0.22 8 -3 0 0.14 0.23 8 -3 0 -0.13 0.63 8 3 0 -0.1 0.36 8 -3 0 0.43 0.5 8 3 1 -0.06 0.2 8 -3 1 0.03 0.22 8 -3 1 -0.04 0.57 8 3 1 0.01 0.31 8 -3 1 0.85 0.46 8 3 2 1.06 0.22 8 -3 2 0.9 0.22 8 -3 2 0.58 0.54 8 3 2 0.04 0.3 8 -3 2 1.1 0.44 8 3 3 -0.01 0.16 8 -3 3 0.13 0.18 8 -3 3 -0.03 0.48 8 3 3 -0.07 0.26 8 -3 3 0.04 0.39 8 -3 4 0.04 0.14 8 -3 4 0.47 0.33 8 3 5 0.11 0.32 8 4 -12 0.02 0.26 8 4 -11 0.74 0.3 8 4 -10 0.12 0.31 8 4 -9 0.47 0.34 8 4 -8 -0.03 0.35 8 4 -7 -0.07 0.36 8 4 -7 -0.86 0.43 8 4 -6 0.05 0.37 8 4 -6 -0.44 0.4 8 4 -5 -0.02 0.37 8 4 -5 -0.32 0.4 8 4 -4 0.09 0.36 8 4 -4 0.18 0.39 8 4 -3 -0.44 0.44 8 4 -2 -0.07 0.36 8 4 -1 0.16 0.33 8 4 0 -0.04 0.33 8 -4 0 0.15 0.47 8 4 1 -0.01 0.3 8 -4 1 0.08 0.43 8 4 2 0.08 0.26 8 -4 2 -0.24 0.41 8 4 3 0.11 0.23 8 -4 3 0.03 0.35 8 -4 4 -0.45 0.3 8 5 -11 -0.01 0.25 8 5 -10 0.14 0.27 8 5 -9 -0.14 0.31 8 5 -8 -0.06 0.33 8 5 -7 -0.33 0.34 8 5 -6 -0.06 0.34 8 5 -5 -0.05 0.35 8 5 -4 -0.41 0.4 8 5 -3 0.02 0.32 8 5 -2 -0.15 0.32 8 5 -1 -0.33 0.32 8 -5 -1 0.22 0.45 8 5 0 0.05 0.29 8 -5 0 -0.36 0.42 8 5 1 0.06 0.26 8 -5 1 -0.82 0.41 8 5 2 -0.07 0.23 8 6 -10 1.3 0.25 8 6 -9 1.17 0.29 8 6 -9 1.21 0.23 8 6 -8 0.14 0.28 8 6 -8 0.22 0.24 8 6 -7 0.22 0.3 8 6 -7 0.29 0.24 8 6 -6 -0.34 0.32 8 6 -6 0.07 0.24 8 6 -5 -0.46 0.35 8 6 -5 0.47 0.28 8 6 -4 0.02 0.29 8 6 -4 -0.17 0.25 8 6 -3 0.22 0.28 8 6 -3 -0.17 0.23 8 6 -2 0.25 0.28 8 6 -2 -0.04 0.21 8 6 -1 -0.26 0.26 8 6 -1 -0.18 0.19 8 6 0 0.13 0.22 8 6 1 0.03 0.18 9 0 -9 0.03 0.1 9 0 -8 0.22 0.12 9 0 -8 -0.27 0.27 9 0 -2 -0.09 0.33 9 1 -9 0.06 0.09 9 -1 -9 -0.01 0.09 9 1 -8 0.5 0.12 9 -1 -8 0.56 0.12 9 1 -7 0.05 0.11 9 -1 -7 -0.02 0.12 9 1 -6 0.35 0.13 9 -1 -6 0.59 0.14 9 1 -6 0.11 0.28 9 1 -5 0.75 0.14 9 -1 -5 0.63 0.14 9 1 -4 0.49 0.13 9 -1 -4 0.68 0.14 9 1 -3 0.04 0.11 9 -1 -3 0.01 0.11 9 1 -2 -0.04 0.09 9 -1 -2 -0.02 0.1 9 -1 -1 -0.04 0.08 9 -2 -7 0.59 0.11 9 -2 -7 0.34 0.25 9 2 -6 1.51 0.14 9 -2 -6 1.74 0.16 9 2 -5 0.08 0.09 9 -2 -5 0.14 0.11 9 2 -5 0.1 0.24 9 -2 -4 0.7 0.13 9 -2 -3 0.29 0.1 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -5 0 1 0.0615 -1 -6 7 0.0631 5 0 -1 0.0532 3 5 -6 0.0610 -1 5 7 0.0418 2 -3 -10 0.0486 -1 -7 -1 0.0784 -3 1 -5 0.0843 4 0 5 0.0655 3 -4 3 0.0684 -4 3 5 0.0524 3 -5 -6 0.0506 -1 -1 -11 0.0735 0 -6 -6 0.0694 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 C14 C1 C2 119.13(19) . . ? C17 C1 C2 123.7(2) . . ? C17 C1 C14 117.1(2) . . ? C3 C2 C1 123.2(2) . . ? C15 C2 C1 118.6(2) . . ? C15 C2 C3 118.2(2) . . ? H3 C3 C2 118.0(14) . . ? C4 C3 C2 121.8(3) . . ? C4 C3 H3 120.2(14) . . ? H4 C4 C3 122.3(18) . . ? C5 C4 C3 121.4(3) . . ? C5 C4 H4 116.3(18) . . ? C6 C5 C4 122.1(3) . . ? C16 C5 C4 118.3(2) . . ? C16 C5 C6 119.6(3) . . ? H6 C6 C5 115(2) . . ? C7 C6 C5 121.2(4) . . ? C7 C6 H6 123(2) . . ? H7 C7 C6 122(2) . . ? C8 C7 C6 119.7(3) . . ? C8 C7 H7 118(2) . . ? H8 C8 C7 119.3(18) . . ? C9 C8 C7 120.6(3) . . ? C9 C8 H8 120.1(18) . . ? C10 C9 C8 121.2(3) . . ? C16 C9 C8 120.3(3) . . ? C16 C9 C10 118.5(2) . . ? H10 C10 C9 116.8(18) . . ? C11 C10 C9 121.5(3) . . ? C11 C10 H10 121.7(18) . . ? H11 C11 C10 121.9(15) . . ? C12 C11 C10 121.5(3) . . ? C12 C11 H11 116.6(15) . . ? C13 C12 C11 122.8(2) . . ? C15 C12 C11 118.4(2) . . ? C15 C12 C13 118.79(19) . . ? C14 C13 C12 119.2(2) . . ? C19 C13 C12 123.7(2) . . ? C19 C13 C14 117.0(2) . . ? C13 C14 C1 123.2(2) . . ? H14 C14 C1 118.1(13) . . ? H14 C14 C13 118.7(14) . . ? C12 C15 C2 121.1(2) . . ? C16 C15 C2 119.5(2) . . ? C16 C15 C12 119.5(2) . . ? C9 C16 C5 118.6(2) . . ? C15 C16 C5 120.8(2) . . ? C15 C16 C9 120.6(2) . . ? C1 C17 O1 122.5(3) . . ? C18 C17 O1 117.7(3) . . ? C18 C17 C1 119.8(3) . . ? H18a C18 C17 111(2) . . ? H18b C18 C17 109.3(18) . . ? H18b C18 H18a 106(3) . . ? H18c C18 C17 112(2) . . ? H18c C18 H18a 106(3) . . ? H18c C18 H18b 112(3) . . ? C13 C19 O2 122.6(3) . . ? C20 C19 O2 117.9(3) . . ? C20 C19 C13 119.5(3) . . ? H20a C20 C19 107(2) . . ? H20b C20 C19 106(3) . . ? H20b C20 H20a 106(3) . . ? H20c C20 C19 110(2) . . ? H20c C20 H20a 117(3) . . ? H20c C20 H20b 110(3) . . ? 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 1.206(4) . ? O2 C19 1.196(4) . ? C1 C2 1.423(3) . ? C1 C14 1.393(3) . ? C1 C17 1.488(3) . ? C2 C3 1.433(3) . ? C2 C15 1.430(3) . ? C3 H3 1.12(2) . ? C3 C4 1.361(4) . ? C4 H4 1.12(3) . ? C4 C5 1.427(4) . ? C5 C6 1.404(4) . ? C5 C16 1.421(3) . ? C6 H6 1.08(4) . ? C6 C7 1.385(5) . ? C7 H7 1.12(2) . ? C7 C8 1.396(5) . ? C8 H8 1.12(3) . ? C8 C9 1.396(4) . ? C9 C10 1.432(4) . ? C9 C16 1.419(3) . ? C10 H10 1.13(2) . ? C10 C11 1.356(4) . ? C11 H11 1.12(3) . ? C11 C12 1.438(3) . ? C12 C13 1.415(3) . ? C12 C15 1.432(3) . ? C13 C14 1.396(3) . ? C13 C19 1.492(4) . ? C14 H14 1.14(2) . ? C15 C16 1.429(3) . ? C17 C18 1.498(4) . ? C18 H18a 1.05(4) . ? C18 H18b 1.11(3) . ? C18 H18c 1.06(4) . ? C19 C20 1.513(5) . ? C20 H20a 1.15(3) . ? C20 H20b 1.05(4) . ? C20 H20c 1.04(4) . ? 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 -14.9(4) . . . . ? O1 C17 C1 C14 162.5(3) . . . . ? O2 C19 C13 C12 17.8(5) . . . . ? O2 C19 C13 C14 -158.6(4) . . . . ? C1 C2 C3 C4 178.2(2) . . . . ? C1 C2 C15 C12 -0.5(2) . . . . ? C1 C2 C15 C16 -178.54(18) . . . . ? C1 C14 C13 C12 -2.2(3) . . . . ? C1 C14 C13 C19 174.4(2) . . . . ? C2 C3 C4 C5 0.7(3) . . . . ? C2 C15 C12 C11 179.3(2) . . . . ? C2 C15 C12 C13 -0.1(2) . . . . ? C2 C15 C16 C5 -0.0(2) . . . . ? C2 C15 C16 C9 178.66(18) . . . . ? C3 C4 C5 C6 -177.6(3) . . . . ? C3 C4 C5 C16 1.2(3) . . . . ? C4 C5 C6 C7 179.6(3) . . . . ? C4 C5 C16 C9 179.8(2) . . . . ? C4 C5 C16 C15 -1.5(2) . . . . ? C5 C6 C7 C8 0.1(4) . . . . ? C5 C16 C9 C8 1.1(2) . . . . ? C5 C16 C9 C10 -179.8(2) . . . . ? C5 C16 C15 C12 -178.14(19) . . . . ? C6 C7 C8 C9 -0.3(3) . . . . ? C7 C8 C9 C10 -179.3(3) . . . . ? C7 C8 C9 C16 -0.3(3) . . . . ? C8 C9 C10 C11 177.7(3) . . . . ? C8 C9 C16 C15 -177.6(2) . . . . ? C9 C10 C11 C12 -0.8(3) . . . . ? C9 C16 C15 C12 0.6(2) . . . . ? C10 C11 C12 C13 -177.8(2) . . . . ? C10 C11 C12 C15 2.8(3) . . . . ? C11 C12 C13 C14 -178.0(2) . . . . ? C11 C12 C13 C19 5.7(3) . . . . ? C11 C12 C15 C16 -2.7(2) . . . . ? C12 C13 C19 C20 -160.7(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -5.0376 0.2182 1.2826 0.3500 -0.8971 -0.4973 -1.0652 -6.1904 6.8456 -0.1624 0.3224 -0.9745 5.0376 -0.2182 -1.2826 -0.3500 0.8971 0.4973 3.0724 5.0600 -5.9952 -0.0024 0.1359 1.0166 -0.8750 5.0480 7.1661 0.9128 0.1424 0.1132 1.8981 -3.0055 -10.1495 -0.9331 -0.1619 0.3000 -1.1367 -7.0897 -1.1411 -0.6768 -0.1361 -0.7419 -3.0432 1.2383 -4.7715 0.0161 -0.8870 0.0325 4.0693 -0.2633 4.7431 0.0220 1.0620 0.1575 2.9778 -4.2727 2.6947 -0.4135 0.8174 -0.2463 -3.9497 3.1754 5.2912 0.7919 -0.5175 -0.2752 2.8995 -5.1567 -6.2866 -0.9799 0.2996 0.0277 -1.1007 -0.8067 -10.9131 -0.6110 -0.8279 0.2657 -0.1444 -6.0383 -6.1430 -0.8989 -0.2579 -0.3447 loop_ _atom_site_anharm_gc_c_label _atom_site_anharm_gc_c_111 _atom_site_anharm_gc_c_112 _atom_site_anharm_gc_c_113 _atom_site_anharm_gc_c_122 _atom_site_anharm_gc_c_123 _atom_site_anharm_gc_c_133 _atom_site_anharm_gc_c_222 _atom_site_anharm_gc_c_223 _atom_site_anharm_gc_c_233 _atom_site_anharm_gc_c_333 O1 -0.00007(3) -0.000007(7) 0.000001(5) -0.000001(3) -0.0000002(17) -0.0000002(16) -0.0000027(18) -0.0000008(10) 0.0000001(7) 0.0000001(8) O2 -0.000163(14) 0.000037(3) -0.000022(3) -0.0000056(13) 0.0000057(8) -0.0000039(8) -0.0000006(8) -0.0000011(5) 0.0000011(4) -0.0000003(4) loop_ _atom_site_anharm_gc_d_label _atom_site_anharm_gc_d_1111 _atom_site_anharm_gc_d_1112 _atom_site_anharm_gc_d_1113 _atom_site_anharm_gc_d_1122 _atom_site_anharm_gc_d_1123 _atom_site_anharm_gc_d_1133 _atom_site_anharm_gc_d_1222 _atom_site_anharm_gc_d_1223 _atom_site_anharm_gc_d_1233 _atom_site_anharm_gc_d_1333 _atom_site_anharm_gc_d_2222 _atom_site_anharm_gc_d_2223 _atom_site_anharm_gc_d_2233 _atom_site_anharm_gc_d_2333 _atom_site_anharm_gc_d_3333 O1 0.000003(4) 0.0000002(11) -0.0000003(8) 0.0000000(4) -0.0000000(2) 0.0000000(2) 0.0000002(2) 0.00000005(10) -0.00000000(8) -0.00000002(9) -0.00000025(14) -0.00000002(7) -0.00000001(5) 0.00000000(4) -0.00000002(5) O2 0.000004(2) -0.0000021(5) -0.0000001(4) 0.00000050(19) -0.00000018(12) 0.00000000(11) -0.00000004(9) 0.00000006(5) -0.00000004(4) 0.00000005(4) -0.00000037(6) -0.00000010(3) -0.00000001(2) -0.00000001(2) 0.00000005(2)