#------------------------------------------------------------------------------ #$Date: 2024-11-20 04:49:53 +0200 (Wed, 20 Nov 2024) $ #$Revision: 296005 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573204.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_1573204 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 2024-08-02 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 103.161(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.2211(2) _cell_length_b 11.0779(3) _cell_length_c 17.7769(5) _cell_measurement_reflns_used 4768 _cell_measurement_temperature 250.00(10) _cell_measurement_theta_max 78.8980 _cell_measurement_theta_min 4.7240 _cell_volume 1384.70(7) _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 N~2~ _diffrn_ambient_temperature 250.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.9968 _diffrn_measured_fraction_theta_max 0.9873 _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 0.0550282363 _diffrn_orient_matrix_UB_12 0.0968070342 _diffrn_orient_matrix_UB_13 -0.0531951463 _diffrn_orient_matrix_UB_21 -0.1910358620 _diffrn_orient_matrix_UB_22 -0.0192090967 _diffrn_orient_matrix_UB_23 -0.0583781870 _diffrn_orient_matrix_UB_31 -0.0918746673 _diffrn_orient_matrix_UB_32 0.0979682638 _diffrn_orient_matrix_UB_33 0.0411236177 _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 0.0248 _diffrn_reflns_av_unetI/netI 0.0282 _diffrn_reflns_Laue_measured_fraction_full 0.9968 _diffrn_reflns_Laue_measured_fraction_max 0.9873 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 9298 _diffrn_reflns_point_group_measured_fraction_full 0.9968 _diffrn_reflns_point_group_measured_fraction_max 0.9873 _diffrn_reflns_theta_full 67.6840 _diffrn_reflns_theta_max 79.17 _diffrn_reflns_theta_min 4.74 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.698 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.836 _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 1.373 _exptl_crystal_description irregular _exptl_crystal_F_000 601.956 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.1070 _refine_diff_density_min -0.1198 _refine_diff_density_rms 0.0256 _refine_ls_d_res_high 0.7849 _refine_ls_d_res_low 9.3307 _refine_ls_goodness_of_fit_ref 1.0489 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 375 _refine_ls_number_reflns 2964 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0489 _refine_ls_R_factor_all 0.0319 _refine_ls_R_factor_gt 0.0245 _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+0.0475P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.0552 _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 2379 _reflns_number_total 2964 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 2oapb_multit_4_250_00_smart3_abs_a.res in P2(1)/c REM Old TITL 2oAPb_multiT_4_250_00_smart3_abs in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.181, Rweak 0.021, Alpha 0.028 REM 0.481 for 157 systematic absences, Orientation as input REM Formula found by SHELXT: C20 O2 CELL 1.54184 7.2211 11.0779 17.7769 90 103.161 90 ZERR 4 0.0002 0.0003 0.0005 0 0.003 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 -23 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta WGHT 0.008724 0.047479 FVAR 0.429299 REM REM REM REM > REM REM O1 3 0.46393 0.57042 0.73626 11.00000 0.09973 0.06889 0.04319 = -0.01505 0.00652 -0.01191 O2 3 0.24718 0.09685 0.46922 11.00000 0.14103 0.05901 0.08351 = -0.02586 0.04782 -0.01476 C1 1 0.32002 0.44404 0.63136 11.00000 0.04028 0.04774 0.03871 = -0.00623 0.00968 0.00115 C2 1 0.29977 0.52937 0.57038 11.00000 0.03698 0.04650 0.04111 = -0.00657 0.00956 0.00074 C3 1 0.33062 0.65621 0.58325 11.00000 0.05485 0.04750 0.05370 = -0.00674 0.01309 -0.00186 C4 1 0.31551 0.73516 0.52382 11.00000 0.05793 0.04884 0.06923 = 0.00187 0.01685 0.00013 C5 1 0.26613 0.69580 0.44539 11.00000 0.04299 0.05898 0.05981 = 0.01030 0.01410 0.00660 C6 1 0.25722 0.77638 0.38376 11.00000 0.05495 0.07387 0.07910 = 0.02608 0.01895 0.01045 C7 1 0.21034 0.73549 0.30798 11.00000 0.05738 0.10189 0.06875 = 0.03533 0.01643 0.01617 C8 1 0.17062 0.61446 0.29241 11.00000 0.05247 0.10832 0.04994 = 0.02041 0.01114 0.01369 C9 1 0.17871 0.53150 0.35259 11.00000 0.04154 0.08362 0.04212 = 0.00536 0.00794 0.00842 C10 1 0.14083 0.40649 0.33779 11.00000 0.05475 0.08998 0.03942 = -0.00889 0.00626 0.00081 C11 1 0.15582 0.32566 0.39616 11.00000 0.05546 0.07093 0.04401 = -0.01554 0.00901 -0.00328 C12 1 0.21284 0.36223 0.47551 11.00000 0.03917 0.05440 0.04023 = -0.01029 0.00905 -0.00079 C13 1 0.23637 0.27934 0.53760 11.00000 0.04464 0.04759 0.04507 = -0.00963 0.01126 -0.00150 C14 1 0.28531 0.32281 0.61316 11.00000 0.04616 0.04762 0.04280 = -0.00518 0.01080 0.00112 C15 1 0.24533 0.48725 0.49254 11.00000 0.03398 0.05159 0.03906 = -0.00381 0.00848 0.00229 C16 1 0.22856 0.57169 0.43039 11.00000 0.03487 0.06245 0.04498 = 0.00419 0.00957 0.00570 C17 1 0.38498 0.47623 0.71475 11.00000 0.04977 0.05676 0.03963 = -0.00890 0.01013 0.00198 C18 1 0.35206 0.38815 0.77461 11.00000 0.07458 0.08052 0.04223 = 0.00189 0.01139 -0.00542 C19 1 0.22380 0.14544 0.52709 11.00000 0.05875 0.05013 0.06000 = -0.01327 0.01501 -0.00401 C20 1 0.18173 0.06922 0.59117 11.00000 0.07814 0.04875 0.07111 = -0.00110 0.01220 0.00062 H14 2 0.30637 0.25650 0.66005 11.00000 0.10342 0.06328 0.05930 = 0.00821 0.02001 -0.01159 H11 2 0.12656 0.22974 0.38429 11.00000 0.11763 0.08089 0.07992 = -0.03447 0.01109 -0.01313 H3 2 0.36969 0.68755 0.64272 11.00000 0.11794 0.07828 0.06554 = -0.01975 0.01520 -0.01495 H8 2 0.13040 0.58243 0.23175 11.00000 0.11211 0.15903 0.04609 = 0.02706 0.00715 0.02238 H10 2 0.09952 0.37591 0.27761 11.00000 0.11177 0.13984 0.04461 = -0.01366 0.00201 -0.01360 H18a 2 0.44405 0.31166 0.77538 11.00000 0.14657 0.13771 0.10122 = 0.02953 0.02209 0.05848 H4 2 0.34646 0.83080 0.53431 11.00000 0.12377 0.06499 0.11118 = 0.00210 0.01584 -0.00172 H7 2 0.20297 0.79692 0.26138 11.00000 0.14104 0.13519 0.09449 = 0.06174 0.02064 0.01437 H18b 2 0.38667 0.42800 0.83023 11.00000 0.21942 0.14789 0.04912 = -0.02256 0.02189 -0.04395 H20a 2 0.07309 0.10677 0.61482 11.00000 0.15729 0.10676 0.14612 = 0.00947 0.10140 0.02042 H20b 2 0.30826 0.06761 0.63782 11.00000 0.10348 0.11234 0.14847 = 0.01904 -0.02518 -0.00690 H6 2 0.28719 0.87169 0.39724 11.00000 0.10104 0.09562 0.11833 = 0.02377 0.01440 0.00573 H18c 2 0.21173 0.35372 0.76306 11.00000 0.10525 0.18129 0.10454 = 0.01259 0.03611 -0.05174 H20c 2 0.14814 -0.02043 0.57117 11.00000 0.21819 0.05118 0.13535 = -0.01164 0.05666 -0.02869 HKLF 4 END Q1 1 0.28 0.55 0.75 11 0.05 0.11 Q2 1 0.04 0.15 0.45 11 0.05 0.1 Q3 1 0 0.225 0.416667 11 0.05 0.09 Q4 1 0.08 0.05 0.5 11 0.05 0.09 Q5 1 0.48 0.7 0.633333 11 0.05 0.08 REM The information below was added by Olex2. REM REM R1 = 0.0245 for 2379 Fo > 4sig(Fo) and 0.0319 for all 2964 data REM 375 parameters refined using 0 restraints REM Highest difference peak 0.1070, deepest hole -0.1198 REM Mean Shift 0.0000, Max Shift 0.0002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0319 REM R1_gt = 0.0245 REM wR_ref = 0.0552 REM GOOF = 1.0489 REM Shift_max = 0.0002 REM Shift_mean = 0.0000 REM Reflections_all = 2964 REM Reflections_gt = 2379 REM Parameters = 375 REM Hole = -0.1198 REM Peak = 0.1070 REM Flack = n/a ; _cod_data_source_file pen5002.cif _cod_data_source_block 250K _cod_database_code 1573204 _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: 6-31G(d,p) CHARGE: 0 MULTIPLICITY: 1 DATE: 2024-08-02_16-36-42 ; _iucr_refine_fcf_details ; data_250K _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 7.2211(2) _cell_length_b 11.0779(3) _cell_length_c 17.7769(5) _cell_angle_alpha 90 _cell_angle_beta 103.161(3) _cell_angle_gamma 90 _cell_volume 1384.70(7) 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 0.043 -0.065 0.230 1142.520 o -9 0 4 0.469 0.187 0.378 385.088 o -9 0 6 21.006 21.870 0.844 35.197 o -9 0 8 1.037 1.208 0.378 317.483 o -9 1 1 0.858 0.376 0.247 656.579 o -9 1 2 0.833 0.884 0.329 416.500 o -9 1 3 0.836 0.660 0.270 562.558 o -9 1 4 9.089 7.968 0.378 109.953 o -9 1 5 7.575 8.029 0.378 120.258 o -9 1 6 4.632 3.781 0.525 128.047 o -9 1 7 0.763 0.900 0.285 516.895 o -9 1 8 9.430 8.292 0.493 91.076 o -9 1 9 0.015 -0.021 0.271 835.219 o -9 2 3 3.622 3.635 0.597 116.871 o -9 2 4 20.001 13.424 0.696 45.706 o -9 2 5 2.978 1.661 0.238 348.005 o -9 2 6 26.700 20.223 0.671 37.258 o -9 2 7 10.197 8.682 0.705 64.128 o -8 0 2 0.471 -0.173 0.625 152.451 o -8 0 4 61.959 63.164 1.952 8.754 o -8 0 6 10.168 11.002 1.628 19.618 o -8 0 8 14.293 16.878 1.050 33.621 o -8 0 10 3.898 5.209 0.703 88.239 o -8 0 12 0.000 -0.292 0.443 315.702 o -8 0 14 9.287 8.909 0.705 65.902 o -8 1 1 8.904 8.586 0.589 80.323 o -8 1 2 37.030 35.597 1.119 20.026 o -8 1 3 77.589 76.007 1.397 10.206 o -8 1 4 231.682 236.753 3.294 2.373 o -8 1 5 99.413 104.015 2.721 4.770 o -8 1 6 55.388 57.693 1.980 9.061 o -8 1 7 2.195 2.282 0.570 143.423 o -8 1 8 5.489 6.014 0.554 107.064 o -8 1 9 0.910 1.061 0.450 249.118 o -8 1 10 11.195 11.022 0.522 76.289 o -8 1 11 34.728 35.321 0.815 25.624 o -8 1 12 10.806 11.064 0.475 82.288 o -8 1 13 5.572 6.130 0.509 115.644 o -8 1 14 0.210 0.143 0.302 619.203 o -8 1 15 0.205 0.189 0.196 1294.990 o -8 2 1 11.890 10.816 0.533 73.491 o -8 2 2 1.835 1.658 0.430 229.269 o -8 2 3 47.163 48.934 1.062 17.338 o -8 2 4 309.964 318.802 6.695 0.922 o -8 2 5 172.964 177.701 7.352 0.957 o -8 2 6 80.782 84.300 1.657 8.655 o -8 2 7 14.264 14.520 0.690 52.758 o -8 2 8 0.065 0.425 0.637 149.165 o -8 2 9 26.214 25.991 0.838 31.010 o -8 2 10 25.076 25.549 0.907 29.893 o -8 2 11 15.507 16.455 0.642 52.315 o -8 2 12 3.198 2.779 0.407 198.459 o -8 2 13 1.082 1.451 0.345 351.443 o -8 2 14 1.511 1.545 0.246 465.024 o -8 3 1 5.097 5.955 0.480 126.740 o -8 3 2 50.429 54.565 1.494 12.636 o -8 3 3 9.078 9.341 0.563 81.519 o -8 3 4 1.917 2.439 0.429 218.180 o -8 3 5 94.766 98.600 2.068 6.486 o -8 3 6 31.482 33.251 0.908 25.511 o -8 3 7 0.806 1.648 0.379 317.251 o -8 3 8 7.989 7.665 0.658 76.212 o -8 3 9 1.848 1.814 0.388 260.200 o -8 3 10 6.086 6.071 0.715 77.097 o -8 3 11 0.081 -0.160 0.342 518.478 o -8 3 12 15.548 14.569 0.501 62.401 o -8 3 13 7.864 6.232 0.488 104.855 o -8 3 14 0.032 -0.054 0.434 326.648 o -8 4 1 0.207 -0.163 0.705 122.743 o -8 4 2 3.868 3.310 0.814 73.811 o -8 4 3 19.372 18.973 0.978 32.605 o -8 4 4 0.745 0.705 0.537 191.380 o -8 4 5 3.744 4.707 0.895 62.135 o -8 4 6 2.585 2.064 0.487 175.971 o -8 4 7 0.070 0.486 0.533 210.427 o -8 4 8 1.367 1.952 0.547 165.423 o -8 4 9 0.279 0.109 0.597 168.685 o -8 4 10 2.127 2.984 0.705 101.013 o -8 4 11 11.670 12.588 0.922 43.258 o -8 4 12 1.984 1.736 0.543 160.728 o -8 4 13 4.131 3.201 0.543 129.735 o -8 5 1 13.241 13.159 1.167 30.913 o -8 5 2 0.394 0.455 0.481 246.179 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143.119 138.242 7.868 0.882 o 0 10 4 38.856 40.633 1.825 11.626 o 0 10 5 0.522 0.446 0.905 73.388 o 0 10 6 2.996 2.963 0.788 81.083 o 0 10 7 12.866 12.387 2.387 9.797 o 0 10 8 12.200 13.703 0.865 45.366 o 0 10 9 18.452 19.913 1.330 22.967 o 0 10 10 0.281 -0.267 0.780 100.176 o 0 10 11 2.130 4.775 1.302 33.637 o 0 10 12 4.669 5.752 1.194 37.147 o 0 10 13 0.623 0.709 0.425 292.754 o 0 10 14 0.085 0.194 0.678 132.843 o 0 10 15 1.217 0.989 0.325 387.597 o 0 11 1 9.628 10.809 0.740 59.969 o 0 11 2 5.893 6.082 0.508 113.782 o 0 11 3 27.710 26.638 0.721 33.005 o 0 11 4 16.191 16.951 0.726 46.583 o 0 11 5 30.076 30.611 0.776 29.350 o 0 11 6 8.455 7.694 0.551 88.691 o 0 11 7 0.814 0.319 0.468 247.538 o 0 11 8 1.861 1.772 0.591 141.916 o 0 11 9 12.306 12.989 0.973 39.807 o 0 11 10 12.926 14.967 0.950 39.619 o 0 11 11 10.344 11.625 0.819 51.960 o 0 11 12 0.165 0.645 0.678 130.134 o 0 11 13 2.761 1.904 0.310 288.890 o 0 12 0 9.671 9.773 0.782 57.327 o 0 12 1 29.484 31.034 0.898 26.911 o 0 12 2 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8.199 8.410 1.791 17.169 o 1 0 16 13.890 12.017 1.275 27.284 o 1 0 18 6.013 6.189 0.611 93.148 o 1 0 20 155.830 158.066 3.260 3.105 o 1 1 0 269.995 259.071 4.094 1.778 o 1 1 1 83.635 88.349 1.862 7.672 o 1 1 2 972.651 983.347 19.740 0.122 o 1 1 3 167.646 165.225 5.385 1.585 o 1 1 4 23.459 25.276 1.438 19.014 o 1 1 5 16.481 16.260 1.287 25.200 o 1 1 6 1834.680 1839.760 37.562 0.035 o 1 1 7 1904.920 1927.190 39.825 0.032 o 1 1 8 513.634 514.676 24.471 0.096 o 1 1 9 235.648 241.676 17.770 0.187 o 1 1 10 0.157 0.206 0.560 192.410 o 1 1 11 2.345 1.369 0.653 118.389 o 1 1 12 118.741 124.120 4.029 2.683 o 1 1 13 33.310 34.335 1.669 13.840 o 1 1 14 103.107 105.771 3.088 4.046 o 1 1 15 45.763 46.799 2.003 9.721 o 1 1 16 90.090 86.546 3.888 3.103 o 1 1 17 7.703 8.645 0.541 91.213 o 1 1 18 16.563 16.659 0.829 41.343 o 1 1 19 3.997 3.018 0.406 181.714 o 1 1 20 28.725 26.956 0.843 29.380 o 1 1 21 40.452 37.015 1.167 18.500 o 1 2 0 268.209 278.353 4.032 1.780 o 1 2 1 2019.200 1988.180 26.790 0.055 o 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2 5 17 0.170 0.922 0.576 176.175 o 2 5 18 2.140 2.533 0.950 61.272 o 2 6 0 2.501 2.000 0.803 81.924 o 2 6 1 135.450 136.133 3.594 2.981 o 2 6 2 87.743 87.613 2.547 5.506 o 2 6 3 106.369 102.374 2.842 4.450 o 2 6 4 23.771 20.076 3.690 4.203 o 2 6 5 20.752 14.270 3.635 4.380 o 2 6 6 1.119 1.682 1.953 15.956 o 2 6 7 123.074 124.255 5.480 1.670 o 2 6 8 623.047 653.181 19.859 0.136 o 2 6 9 350.247 374.556 12.697 0.329 o 2 6 10 24.688 31.254 2.767 6.884 o 2 6 11 20.360 23.549 2.442 8.822 o 2 6 12 9.262 10.201 1.791 16.870 o 2 6 13 13.390 13.204 0.799 48.143 o 2 6 14 0.799 0.628 0.514 206.328 o 2 6 15 5.436 5.816 0.636 92.136 o 2 6 16 0.136 0.298 0.398 368.984 o 2 6 17 0.196 -0.387 0.320 570.287 o 2 6 18 25.705 21.991 1.004 27.937 o 2 7 0 2.927 2.935 0.516 152.401 o 2 7 1 10.778 11.914 1.655 18.876 o 2 7 2 4.417 3.609 0.535 127.775 o 2 7 3 19.593 18.675 1.304 23.400 o 2 7 4 2.783 3.046 1.031 51.574 o 2 7 5 29.651 31.056 4.558 2.778 o 2 7 6 84.032 78.084 3.069 4.476 o 2 7 7 0.039 0.488 1.031 57.729 o 2 7 8 194.420 190.073 7.651 0.877 o 2 7 9 244.016 251.278 9.333 0.598 o 2 7 10 11.258 9.658 1.246 29.867 o 2 7 11 15.855 16.074 2.577 8.341 o 2 7 12 5.896 5.272 0.646 89.768 o 2 7 13 38.765 42.435 1.219 17.646 o 2 7 14 0.882 0.117 0.610 153.823 o 2 7 15 20.971 23.345 1.055 28.364 o 2 7 16 13.743 13.053 0.605 60.564 o 2 7 17 7.899 6.791 0.354 126.995 o 2 8 0 16.332 17.600 1.386 22.602 o 2 8 1 30.566 27.959 1.426 17.623 o 2 8 2 0.126 -0.566 0.786 99.555 o 2 8 3 116.585 112.967 3.133 3.795 o 2 8 4 357.662 352.367 8.109 0.670 o 2 8 5 102.815 98.146 8.573 0.782 o 2 8 6 5.371 7.361 1.170 37.329 o 2 8 7 44.824 46.165 3.608 4.038 o 2 8 8 1.833 1.499 0.803 85.142 o 2 8 9 0.990 1.452 0.819 85.345 o 2 8 10 2.585 2.628 0.704 99.837 o 2 8 11 83.826 87.018 2.103 6.875 o 2 8 12 8.280 9.061 1.302 29.369 o 2 8 13 0.048 0.365 0.476 264.832 o 2 8 14 12.141 13.410 0.573 66.018 o 2 8 15 42.735 44.036 1.220 16.811 o 2 8 16 25.500 23.136 0.627 38.377 o 2 9 0 7.930 6.381 0.865 56.064 o 2 9 1 1.227 0.571 0.876 75.840 o 2 9 2 295.589 294.279 6.117 1.066 o 2 9 3 424.613 428.816 14.162 0.264 o 2 9 4 159.801 152.091 6.674 1.148 o 2 9 5 144.211 137.375 4.541 2.142 o 2 9 6 15.770 13.524 1.134 30.675 o 2 9 7 37.845 41.759 2.183 9.180 o 2 9 8 34.597 34.974 1.861 11.891 o 2 9 9 0.857 0.897 0.565 171.419 o 2 9 10 1.004 0.907 0.466 234.631 o 2 9 11 0.018 0.245 0.664 138.914 o 2 9 12 10.023 11.445 1.221 30.980 o 2 9 13 5.638 7.162 0.922 54.014 o 2 9 14 1.245 0.868 0.597 151.104 o 2 9 15 18.207 16.811 0.868 38.194 o 2 10 0 1.403 0.967 0.630 135.505 o 2 10 1 58.410 57.395 2.647 6.176 o 2 10 2 22.721 28.835 1.875 13.057 o 2 10 3 106.063 95.986 5.155 1.919 o 2 10 4 67.886 60.539 3.093 4.760 o 2 10 5 2.277 3.100 0.597 129.401 o 2 10 6 3.472 3.034 0.699 95.659 o 2 10 7 0.806 0.949 0.548 181.443 o 2 10 8 0.184 0.231 0.434 313.391 o 2 10 9 4.715 3.976 0.504 132.234 o 2 10 10 0.111 0.221 0.459 284.562 o 2 10 11 0.648 0.072 0.405 333.461 o 2 10 12 0.387 0.505 0.440 289.346 o 2 10 13 0.333 0.488 0.543 197.880 o 2 11 0 40.108 40.966 0.969 20.756 o 2 11 1 4.513 4.396 0.488 136.872 o 2 11 2 44.974 44.137 1.044 18.397 o 2 11 3 2.098 2.077 0.531 161.940 o 2 11 4 2.394 3.228 0.647 113.345 o 2 11 5 13.534 13.567 0.978 38.356 o 2 11 6 10.376 10.607 0.863 49.550 o 2 11 7 9.509 9.984 1.139 35.068 o 2 11 8 10.341 10.556 0.764 56.920 o 2 11 9 20.666 22.579 0.751 38.448 o 2 11 10 13.041 13.261 0.670 57.036 o 2 11 11 13.053 10.689 0.499 73.437 o 2 12 0 0.000 -0.357 0.420 350.992 o 2 12 1 0.179 0.117 0.371 425.609 o 2 12 2 0.188 0.455 0.417 330.443 o 2 12 3 27.596 27.742 0.820 30.274 o 2 12 4 3.297 3.564 0.476 159.471 o 2 12 5 13.082 12.132 0.786 50.061 o 2 12 6 0.482 0.332 0.419 315.533 o 2 12 7 2.088 1.315 0.412 240.502 o 2 12 8 5.494 5.358 0.705 81.575 o 2 12 9 12.090 11.991 0.760 53.315 o 2 13 0 0.093 -0.312 0.278 770.876 o 2 13 1 0.101 -0.110 0.231 1092.910 o 2 13 2 16.273 16.466 0.501 59.078 o 2 13 3 0.001 -0.235 0.313 630.250 o 2 13 4 2.505 1.806 0.477 184.304 o 2 13 5 0.103 0.109 0.434 319.924 o 2 13 6 9.011 6.023 0.543 91.014 o 3 0 0 608.634 608.308 20.999 0.124 o 3 0 2 119.809 123.658 7.596 0.958 o 3 0 4 38.205 37.005 4.341 2.982 o 3 0 6 1015.170 1013.680 22.219 0.100 o 3 0 8 43.579 48.328 3.771 3.745 o 3 0 10 6.559 7.434 1.519 23.464 o 3 0 12 7.036 7.054 1.628 20.709 o 3 0 14 47.373 48.598 1.426 13.825 o 3 0 16 3.128 3.595 0.610 117.118 o 3 0 18 5.070 6.555 0.547 109.265 o 3 1 0 14.346 12.457 1.745 16.669 o 3 1 1 62.101 58.449 3.414 4.173 o 3 1 2 467.657 487.693 12.948 0.298 o 3 1 3 851.227 826.469 22.952 0.100 o 3 1 4 425.837 427.543 12.489 0.326 o 3 1 5 2119.400 2116.000 58.085 0.016 o 3 1 6 1202.410 1210.280 23.807 0.084 o 3 1 7 88.527 90.003 2.684 5.141 o 3 1 8 106.852 107.445 3.082 4.005 o 3 1 9 5.951 7.729 1.016 45.949 o 3 1 10 47.428 47.110 2.340 7.837 o 3 1 11 20.215 16.919 1.535 18.803 o 3 1 12 14.172 14.767 1.477 21.493 o 3 1 13 20.150 21.082 2.604 7.946 o 3 1 14 33.184 35.220 0.866 25.300 o 3 1 15 0.485 0.312 0.387 364.396 o 3 1 16 5.692 5.285 0.531 112.783 o 3 1 17 3.114 3.246 0.501 153.952 o 3 1 18 13.648 13.233 0.602 60.798 o 3 1 19 23.293 15.247 0.814 36.977 o 3 2 0 163.337 160.704 5.889 1.394 o 3 2 1 1483.710 1485.510 39.745 0.034 o 3 2 2 17.942 20.062 2.577 8.190 o 3 2 3 131.968 127.056 6.972 1.103 o 3 2 4 43.239 46.269 2.791 6.161 o 3 2 5 5.070 0.906 1.628 21.898 o 3 2 6 243.171 244.042 5.051 1.488 o 3 2 7 309.670 308.666 7.675 0.765 o 3 2 8 98.001 94.731 3.822 3.105 o 3 2 9 0.891 1.690 0.787 91.793 o 3 2 10 26.657 27.228 1.822 13.307 o 3 2 11 37.000 34.117 3.174 5.206 o 3 2 12 90.431 84.393 3.338 3.883 o 3 2 13 107.942 107.075 3.122 3.931 o 3 2 14 31.957 32.690 1.045 22.921 o 3 2 15 2.270 2.317 0.485 179.770 o 3 2 16 4.640 5.161 0.462 139.454 o 3 2 17 46.076 50.483 0.998 18.068 o 3 2 18 0.943 1.075 0.362 347.400 o 3 3 0 434.503 417.169 9.199 0.520 o 3 3 1 84.617 87.537 5.209 1.949 o 3 3 2 95.425 89.744 4.507 2.434 o 3 3 3 20.143 24.851 2.016 12.060 o 3 3 4 611.135 585.229 12.820 0.281 o 3 3 5 247.097 237.955 6.799 0.992 o 3 3 6 17.709 18.072 1.131 28.796 o 3 3 7 3.615 2.239 0.725 91.583 o 3 3 8 14.053 13.185 1.170 30.370 o 3 3 9 62.179 64.986 2.666 5.944 o 3 3 10 22.369 20.227 1.899 13.248 o 3 3 11 41.099 39.765 1.783 11.816 o 3 3 12 33.695 33.400 2.090 10.226 o 3 3 13 26.039 27.710 2.279 9.505 o 3 3 14 48.723 49.548 1.200 15.666 o 3 3 15 0.985 0.492 0.433 273.461 o 3 3 16 19.500 17.910 0.793 39.734 o 3 3 17 6.885 7.238 0.445 115.903 o 3 3 18 27.350 24.712 0.880 29.684 o 3 4 0 371.187 381.990 15.464 0.231 o 3 4 1 1089.390 1037.880 34.943 0.046 o 3 4 2 17.733 18.286 3.473 4.784 o 3 4 3 311.388 310.412 7.308 0.819 o 3 4 4 899.561 938.263 33.099 0.051 o 3 4 5 77.769 84.862 7.488 1.025 o 3 4 6 129.206 132.644 5.535 1.623 o 3 4 7 22.754 26.696 2.387 8.985 o 3 4 8 30.337 27.727 2.496 8.041 o 3 4 9 3.011 4.178 1.357 30.901 o 3 4 10 0.377 -0.271 1.085 52.013 o 3 4 11 0.120 1.190 1.601 23.938 o 3 4 12 34.665 36.463 2.984 5.796 o 3 4 13 0.063 -0.040 0.589 177.442 o 3 4 14 0.128 0.371 0.574 182.462 o 3 4 15 0.409 0.424 0.493 235.176 o 3 4 16 3.172 3.101 0.462 170.339 o 3 4 17 0.097 0.170 0.381 410.501 o 3 4 18 0.096 0.198 0.326 551.677 o 3 5 0 385.249 374.085 5.060 1.129 o 3 5 1 157.395 156.738 2.624 3.813 o 3 5 2 0.044 0.018 0.460 290.456 o 3 5 3 26.626 25.753 1.053 25.647 o 3 5 4 290.963 287.639 6.317 1.030 o 3 5 5 205.604 204.298 8.886 0.673 o 3 5 6 4.793 4.124 1.194 37.648 o 3 5 7 440.544 434.242 14.053 0.266 o 3 5 8 95.844 101.737 5.046 2.007 o 3 5 9 2.053 1.736 1.302 34.595 o 3 5 10 38.356 40.171 2.244 8.837 o 3 5 11 29.552 33.186 3.527 4.429 o 3 5 12 76.308 80.157 1.746 8.606 o 3 5 13 45.942 46.052 1.221 16.138 o 3 5 14 0.027 0.651 0.922 71.779 o 3 5 15 13.435 12.371 1.248 28.234 o 3 5 16 1.065 0.686 0.533 188.200 o 3 5 17 4.011 4.022 0.383 182.885 o 3 6 0 141.802 145.476 2.568 4.141 o 3 6 1 0.399 0.180 0.383 381.981 o 3 6 2 1.700 1.748 0.502 185.540 o 3 6 3 37.585 42.372 1.426 15.432 o 3 6 4 0.979 0.585 0.581 163.894 o 3 6 5 3.974 3.854 1.953 15.455 o 3 6 6 246.009 233.101 8.844 0.657 o 3 6 7 495.036 513.353 16.766 0.191 o 3 6 8 193.159 212.373 8.682 0.704 o 3 6 9 76.638 80.956 4.775 2.294 o 3 6 10 0.482 1.051 0.834 85.118 o 3 6 11 5.389 5.656 0.615 96.652 o 3 6 12 37.679 40.260 1.136 19.140 o 3 6 13 14.342 13.791 1.345 24.785 o 3 6 14 0.042 0.199 0.499 243.843 o 3 6 15 0.011 0.683 0.423 326.190 o 3 6 16 1.846 2.960 0.460 194.806 o 3 7 0 4.508 4.038 0.773 76.835 o 3 7 1 4.477 4.849 0.957 54.483 o 3 7 2 53.358 53.804 2.494 6.892 o 3 7 3 26.608 25.504 1.784 13.811 o 3 7 4 1.708 1.920 0.688 110.942 o 3 7 5 1.820 2.156 0.726 100.015 o 3 7 6 16.086 14.922 1.216 27.578 o 3 7 7 331.694 330.406 6.815 0.877 o 3 7 8 273.352 267.060 12.398 0.359 o 3 7 9 167.343 165.426 5.453 1.556 o 3 7 10 23.774 26.455 1.303 21.216 o 3 7 11 114.843 114.274 2.105 5.689 o 3 7 12 8.904 9.247 0.731 63.919 o 3 7 13 1.730 1.863 0.533 168.099 o 3 7 14 1.330 1.132 0.526 183.624 o 3 7 15 20.021 18.394 0.636 45.536 o 3 7 16 34.548 27.401 1.139 21.305 o 3 8 0 2.341 1.768 0.841 76.340 o 3 8 1 12.747 13.467 1.096 33.817 o 3 8 2 17.693 12.895 1.400 22.550 o 3 8 3 60.441 58.578 2.234 7.637 o 3 8 4 87.182 91.829 3.880 3.114 o 3 8 5 0.527 0.474 0.922 70.709 o 3 8 6 11.655 12.184 1.082 35.487 o 3 8 7 10.026 10.050 1.228 31.070 o 3 8 8 0.031 0.535 0.465 274.028 o 3 8 9 31.089 31.818 1.061 23.013 o 3 8 10 4.020 4.453 0.652 99.156 o 3 8 11 52.124 54.776 1.842 10.107 o 3 8 12 0.123 0.125 0.555 196.883 o 3 8 13 0.028 0.154 0.456 293.353 o 3 8 14 0.036 -0.334 0.351 497.513 o 3 8 15 19.220 16.875 0.814 39.569 o 3 9 0 2.548 2.876 1.302 33.950 o 3 9 1 9.458 8.579 3.934 3.887 o 3 9 2 259.660 260.625 6.983 0.934 o 3 9 3 118.628 130.451 4.278 2.449 o 3 9 4 14.592 14.491 1.188 29.209 o 3 9 5 38.911 39.946 1.653 13.132 o 3 9 6 6.219 6.045 0.543 104.766 o 3 9 7 22.428 23.307 0.834 34.106 o 3 9 8 0.032 0.154 0.411 359.199 o 3 9 9 1.275 0.700 0.521 191.303 o 3 9 10 13.752 13.641 0.689 54.254 o 3 9 11 0.942 1.606 0.447 242.799 o 3 9 12 0.000 0.178 0.402 377.233 o 3 9 13 0.908 0.190 0.384 345.708 o 3 10 0 2.343 2.311 0.481 180.779 o 3 10 1 136.149 142.276 2.975 3.669 o 3 10 2 4.581 4.374 0.642 98.460 o 3 10 3 138.218 134.071 2.360 4.586 o 3 10 4 2.089 3.076 0.573 139.374 o 3 10 5 1.306 1.552 0.526 180.307 o 3 10 6 11.112 9.891 0.610 69.596 o 3 10 7 0.051 0.136 0.434 321.934 o 3 10 8 0.520 0.904 0.470 245.927 o 3 10 9 2.238 2.413 0.448 199.332 o 3 10 10 3.348 4.073 0.602 115.916 o 3 10 11 4.816 5.110 0.373 165.215 o 3 10 12 0.209 0.038 0.678 132.426 o 3 11 0 8.194 9.642 0.526 89.088 o 3 11 1 5.696 4.908 0.494 122.611 o 3 11 2 8.095 8.919 0.491 96.111 o 3 11 3 0.410 0.422 0.448 281.067 o 3 11 4 16.273 18.582 0.825 40.945 o 3 11 5 0.796 0.630 0.448 261.955 o 3 11 6 1.749 1.632 0.427 234.353 o 3 11 7 0.324 0.502 0.373 392.683 o 3 11 8 0.030 0.181 0.323 572.967 o 3 11 9 0.126 0.466 0.442 299.902 o 3 11 10 8.358 7.271 0.705 70.150 o 3 12 0 1.403 1.316 0.517 186.049 o 3 12 1 0.842 0.743 0.494 218.745 o 3 12 2 4.548 4.111 0.787 74.594 o 3 12 3 1.319 0.986 0.419 265.503 o 3 12 4 0.211 0.089 0.407 356.535 o 3 12 5 0.064 0.127 0.355 475.901 o 3 12 6 0.931 0.871 0.430 271.074 o 3 12 7 2.203 1.746 1.085 48.517 o 3 13 0 1.497 1.499 0.389 278.456 o 3 13 1 1.311 0.590 0.570 164.771 o 3 13 2 0.476 0.137 0.380 383.057 o 4 0 0 1387.890 1405.770 44.656 0.028 o 4 0 2 42.606 42.963 2.373 7.934 o 4 0 4 311.783 317.296 8.880 0.611 o 4 0 6 61.994 55.181 4.287 2.880 o 4 0 8 8.631 4.992 1.465 24.724 o 4 0 10 7.730 7.813 1.682 19.323 o 4 0 12 20.129 19.425 2.279 10.031 o 4 0 14 8.468 9.950 0.935 47.402 o 4 0 16 0.232 0.434 0.425 317.200 o 4 1 0 143.638 131.512 6.174 1.338 o 4 1 1 440.742 442.163 13.352 0.289 o 4 1 2 17.678 19.788 1.154 27.748 o 4 1 3 213.498 209.961 4.143 2.017 o 4 1 4 51.044 51.666 1.960 9.556 o 4 1 5 2.034 2.585 0.712 101.026 o 4 1 6 1.355 1.768 0.786 89.858 o 4 1 7 21.979 22.951 2.632 7.713 o 4 1 8 0.748 1.844 0.841 81.306 o 4 1 9 11.129 10.546 1.264 29.091 o 4 1 10 4.784 5.103 1.465 25.995 o 4 1 11 1.480 0.940 0.824 83.477 o 4 1 12 4.449 4.955 0.515 127.386 o 4 1 13 48.775 50.889 1.017 17.333 o 4 1 14 3.624 3.174 0.540 135.340 o 4 1 15 9.646 8.600 0.610 75.400 o 4 1 16 0.050 -0.073 0.320 593.991 o 4 1 17 5.577 4.902 0.478 127.523 o 4 2 0 273.612 267.664 6.489 1.021 o 4 2 1 1.028 1.174 0.431 261.288 o 4 2 2 37.435 34.373 1.896 11.403 o 4 2 3 108.933 107.705 3.467 3.424 o 4 2 4 6.768 5.840 0.703 76.904 o 4 2 5 26.260 25.762 1.223 22.197 o 4 2 6 14.555 13.309 1.264 27.076 o 4 2 7 3.610 4.663 0.957 56.002 o 4 2 8 25.630 23.869 1.725 14.686 o 4 2 9 0.737 1.682 0.880 75.059 o 4 2 10 48.791 51.467 2.571 6.759 o 4 2 11 125.484 128.976 4.278 2.423 o 4 2 12 516.570 523.412 5.996 0.763 o 4 2 13 2.729 4.025 0.430 184.126 o 4 2 14 46.595 47.661 1.727 11.503 o 4 2 15 0.209 -0.258 0.356 464.913 o 4 2 16 0.579 0.648 0.445 273.477 o 4 2 17 1.642 1.606 0.363 295.567 o 4 3 0 225.410 226.888 4.083 1.978 o 4 3 1 206.492 206.962 3.396 2.516 o 4 3 2 265.223 262.824 4.839 1.499 o 4 3 3 25.263 24.502 1.101 25.281 o 4 3 4 1.139 2.151 1.064 51.493 o 4 3 5 2.121 2.197 0.652 117.363 o 4 3 6 62.737 66.461 2.235 7.417 o 4 3 7 6.263 6.526 0.865 58.747 o 4 3 8 76.256 78.464 2.527 5.899 o 4 3 9 1.091 0.189 1.221 40.493 o 4 3 10 309.028 317.948 8.598 0.644 o 4 3 11 516.281 520.799 9.607 0.451 o 4 3 12 111.773 117.000 1.830 6.365 o 4 3 13 105.368 102.503 1.800 6.854 o 4 3 14 40.153 40.321 1.015 20.202 o 4 3 15 1.048 0.981 0.329 393.338 o 4 3 16 1.022 1.112 0.460 236.164 o 4 4 0 139.452 137.945 3.636 2.907 o 4 4 1 1.670 2.049 0.593 141.424 o 4 4 2 21.760 20.947 1.424 20.061 o 4 4 3 0.896 0.437 0.732 108.315 o 4 4 4 3.768 2.231 0.863 68.788 o 4 4 5 219.893 213.770 8.139 0.772 o 4 4 6 0.624 0.368 0.786 96.210 o 4 4 7 41.194 43.903 2.337 8.148 o 4 4 8 7.534 8.085 1.791 17.297 o 4 4 9 0.001 -0.374 0.764 105.869 o 4 4 10 7.320 8.620 0.956 48.060 o 4 4 11 41.071 40.178 1.325 16.210 o 4 4 12 46.742 47.008 1.380 14.406 o 4 4 13 42.176 41.630 1.506 14.071 o 4 4 14 0.464 0.515 0.614 154.804 o 4 4 15 1.418 0.963 0.517 188.978 o 4 4 16 2.693 2.501 0.422 203.889 o 4 5 0 190.665 191.224 3.211 2.794 o 4 5 1 143.493 147.339 2.784 3.815 o 4 5 2 31.021 30.918 1.635 14.675 o 4 5 3 68.576 70.040 2.006 8.073 o 4 5 4 15.067 13.936 1.114 31.665 o 4 5 5 123.867 125.842 3.391 3.328 o 4 5 6 15.259 15.566 1.490 20.842 o 4 5 7 192.531 195.776 11.883 0.404 o 4 5 8 152.750 162.093 5.019 1.797 o 4 5 9 45.901 45.772 2.409 7.601 o 4 5 10 71.014 72.501 2.470 6.260 o 4 5 11 2.654 3.160 0.520 152.711 o 4 5 12 3.142 3.313 0.594 122.526 o 4 5 13 21.219 22.735 1.519 18.330 o 4 5 14 8.242 8.736 1.167 35.048 o 4 5 15 3.987 3.858 0.381 185.594 o 4 5 16 0.498 0.380 0.380 372.619 o 4 6 0 12.659 14.775 0.956 39.634 o 4 6 1 0.793 2.099 0.590 152.312 o 4 6 2 6.008 4.860 0.671 85.947 o 4 6 3 23.597 24.829 1.083 26.260 o 4 6 4 16.812 15.873 1.953 13.394 o 4 6 5 11.043 10.785 0.884 47.177 o 4 6 6 173.797 175.816 4.310 2.121 o 4 6 7 219.838 230.327 5.218 1.486 o 4 6 8 180.413 187.468 7.976 0.827 o 4 6 9 29.380 29.279 0.952 26.165 o 4 6 10 2.744 2.514 0.660 109.909 o 4 6 11 0.865 1.103 0.584 160.215 o 4 6 12 4.819 5.228 0.595 104.620 o 4 6 13 1.563 1.271 0.581 151.972 o 4 6 14 7.801 7.717 0.463 105.218 o 4 6 15 1.760 1.085 0.488 198.609 o 4 7 0 7.871 7.215 0.678 74.728 o 4 7 1 9.571 8.329 0.817 55.843 o 4 7 2 3.985 3.714 0.793 75.900 o 4 7 3 0.826 0.686 0.565 173.731 o 4 7 4 14.926 16.314 1.377 23.394 o 4 7 5 36.319 42.079 2.876 6.068 o 4 7 6 28.114 25.394 2.550 7.880 o 4 7 7 59.241 57.516 1.985 8.856 o 4 7 8 49.831 50.989 1.242 15.019 o 4 7 9 1.727 1.773 0.478 198.825 o 4 7 10 25.942 27.391 0.895 29.350 o 4 7 11 19.839 21.397 1.121 27.442 o 4 7 12 1.400 0.571 0.448 243.205 o 4 7 13 4.695 4.326 0.546 119.628 o 4 7 14 15.527 12.809 0.576 59.401 o 4 8 0 3.095 3.414 1.058 48.633 o 4 8 1 11.788 14.530 1.418 23.561 o 4 8 2 61.645 65.355 2.808 5.540 o 4 8 3 6.575 5.777 1.074 42.477 o 4 8 4 0.040 0.017 0.675 135.238 o 4 8 5 13.618 15.300 0.773 48.112 o 4 8 6 0.035 -0.260 0.612 164.570 o 4 8 7 4.916 6.166 0.668 88.244 o 4 8 8 0.999 1.087 0.603 149.825 o 4 8 9 36.823 39.995 1.495 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83.142 o 5 1 11 0.456 -0.090 0.420 324.209 o 5 1 12 8.321 8.846 0.581 82.934 o 5 1 13 7.545 7.110 0.760 66.350 o 5 1 14 0.664 0.103 0.425 304.025 o 5 1 15 4.953 4.666 0.651 94.267 o 5 2 0 20.460 20.505 1.322 22.475 o 5 2 1 2.124 1.384 0.603 136.448 o 5 2 2 4.238 3.997 0.719 86.429 o 5 2 3 101.279 103.828 2.923 4.361 o 5 2 4 33.029 31.391 1.573 15.104 o 5 2 5 13.017 13.875 1.130 32.200 o 5 2 6 3.053 6.290 1.055 47.246 o 5 2 7 8.427 6.062 1.131 37.567 o 5 2 8 2.654 1.641 0.896 67.738 o 5 2 9 1.459 0.709 1.004 58.091 o 5 2 10 19.841 21.559 0.787 38.176 o 5 2 11 30.112 30.615 0.900 26.692 o 5 2 12 12.064 14.202 1.980 13.625 o 5 2 13 22.908 21.922 1.275 22.609 o 5 2 14 2.718 2.804 0.517 155.403 o 5 2 15 7.768 6.566 0.430 114.823 o 5 3 0 49.251 48.800 2.767 6.083 o 5 3 1 33.254 37.325 2.767 6.588 o 5 3 2 137.861 134.006 2.995 3.667 o 5 3 3 7.925 8.726 0.917 50.070 o 5 3 4 4.378 5.964 0.834 66.522 o 5 3 5 27.057 27.902 1.545 16.541 o 5 3 6 27.096 27.581 1.503 17.141 o 5 3 7 8.108 7.503 1.127 37.471 o 5 3 8 59.053 58.982 2.188 7.878 o 5 3 9 0.395 0.697 0.502 224.306 o 5 3 10 0.418 0.565 0.495 231.903 o 5 3 11 32.250 34.689 1.456 16.394 o 5 3 12 80.662 79.065 2.224 6.696 o 5 3 13 3.636 3.910 0.594 116.615 o 5 3 14 2.417 2.138 0.359 258.299 o 5 3 15 7.401 5.632 0.384 130.500 o 5 4 0 23.936 29.517 2.713 7.165 o 5 4 1 0.773 1.953 1.194 41.795 o 5 4 2 64.819 66.360 4.015 3.165 o 5 4 3 29.633 28.465 1.489 16.856 o 5 4 4 239.033 238.693 4.617 1.672 o 5 4 5 39.472 40.491 1.867 11.258 o 5 4 6 10.931 10.086 1.298 28.146 o 5 4 7 0.002 1.804 0.872 78.417 o 5 4 8 16.657 17.058 0.973 35.049 o 5 4 9 2.127 1.869 1.112 46.366 o 5 4 10 49.058 52.356 1.456 13.189 o 5 4 11 1.347 1.417 0.687 115.060 o 5 4 12 4.587 4.709 0.678 90.812 o 5 4 13 2.233 2.844 0.705 100.822 o 5 4 14 3.325 4.308 0.543 131.969 o 5 5 0 136.504 138.207 3.601 2.960 o 5 5 1 12.604 11.979 1.256 28.400 o 5 5 2 156.441 158.295 3.977 2.460 o 5 5 3 152.347 160.397 3.504 2.883 o 5 5 4 56.256 58.501 2.313 7.452 o 5 5 5 40.390 36.972 1.526 14.362 o 5 5 6 132.290 133.022 3.105 3.583 o 5 5 7 57.248 61.819 1.105 14.473 o 5 5 8 0.006 0.043 0.361 472.722 o 5 5 9 3.115 2.872 0.439 183.406 o 5 5 10 1.479 0.473 0.499 203.757 o 5 5 11 5.366 6.162 0.664 87.054 o 5 5 12 0.166 0.016 0.456 290.336 o 5 5 13 0.490 0.974 0.378 355.983 o 5 6 0 0.006 0.752 0.675 132.189 o 5 6 1 47.616 47.901 1.963 9.834 o 5 6 2 31.993 33.986 1.671 13.991 o 5 6 3 23.322 23.087 1.912 12.890 o 5 6 4 13.653 16.029 1.433 22.453 o 5 6 5 54.572 52.771 2.933 5.434 o 5 6 6 239.223 240.988 2.602 2.746 o 5 6 7 193.129 194.522 2.274 3.594 o 5 6 8 37.239 37.490 0.895 23.097 o 5 6 9 1.083 1.300 0.364 330.529 o 5 6 10 4.895 5.396 0.413 149.733 o 5 6 11 1.330 1.705 0.427 245.677 o 5 6 12 24.796 22.479 0.725 36.170 o 5 6 13 0.274 0.136 0.298 619.467 o 5 7 0 0.000 -0.292 0.589 178.461 o 5 7 1 30.719 32.553 1.596 15.059 o 5 7 2 20.093 21.230 1.858 13.889 o 5 7 3 0.485 1.056 0.384 344.604 o 5 7 4 0.124 0.107 0.416 345.709 o 5 7 5 58.074 58.174 1.365 12.684 o 5 7 6 36.992 35.938 1.001 21.755 o 5 7 7 17.294 17.557 0.980 34.210 o 5 7 8 2.411 1.996 0.401 229.606 o 5 7 9 33.410 32.708 0.857 25.861 o 5 7 10 9.458 9.422 0.445 94.770 o 5 7 11 1.985 2.230 0.365 267.480 o 5 7 12 0.371 0.977 0.434 286.907 o 5 8 0 47.440 48.270 1.025 17.736 o 5 8 1 5.242 4.947 0.477 130.486 o 5 8 2 18.987 18.111 0.643 46.599 o 5 8 3 0.818 0.666 0.420 291.222 o 5 8 4 0.863 0.380 0.486 229.653 o 5 8 5 0.135 0.388 0.385 390.005 o 5 8 6 0.000 -0.022 0.356 488.110 o 5 8 7 1.423 1.421 0.413 259.303 o 5 8 8 5.720 5.739 0.396 143.579 o 5 8 9 55.620 53.364 1.089 15.395 o 5 8 10 3.534 2.944 0.440 175.334 o 5 9 0 78.052 76.629 1.494 9.710 o 5 9 1 4.421 5.450 0.552 116.158 o 5 9 2 102.434 108.939 1.795 6.859 o 5 9 3 48.194 48.257 1.165 16.187 o 5 9 4 2.773 2.830 0.559 138.956 o 5 9 5 1.105 0.460 0.624 143.336 o 5 9 6 0.096 0.801 0.380 386.566 o 5 9 7 10.668 11.614 0.491 80.133 o 5 9 8 2.796 2.211 0.317 276.030 o 5 9 9 6.963 4.395 0.543 105.372 o 5 10 0 0.686 -0.128 0.428 301.701 o 5 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0.920 0.649 0.284 515.478 o 7 2 10 0.210 0.380 0.380 394.258 o 7 3 0 3.330 3.070 0.347 224.818 o 7 3 1 1.094 1.396 0.312 400.909 o 7 3 2 3.901 3.930 0.351 199.604 o 7 3 3 2.998 3.513 0.377 211.150 o 7 3 4 23.851 24.214 0.722 36.330 o 7 3 5 1.419 1.867 0.349 314.477 o 7 3 6 8.275 7.954 0.460 102.436 o 7 3 7 0.188 0.485 0.292 624.493 o 7 3 8 1.022 0.903 0.245 580.005 o 7 3 9 11.333 10.135 0.555 73.959 o 7 4 0 6.562 6.735 0.578 94.954 o 7 4 1 7.993 9.180 0.613 79.434 o 7 4 2 36.599 35.526 1.031 21.458 o 7 4 3 25.031 24.558 1.198 23.228 o 7 4 4 2.399 2.839 0.459 186.443 o 7 4 5 18.407 20.602 0.703 43.250 o 7 4 6 6.334 8.190 0.501 105.747 o 7 4 7 0.190 0.254 0.335 505.940 o 7 4 8 0.183 0.391 0.319 543.049 o 7 5 0 2.145 2.888 0.497 171.202 o 7 5 1 44.345 46.328 1.152 17.099 o 7 5 2 37.669 37.245 1.089 20.128 o 7 5 3 3.152 3.301 0.445 176.252 o 7 5 4 69.517 72.701 1.831 8.738 o 7 5 5 54.091 54.978 1.304 13.730 o 7 5 6 29.383 28.534 1.926 12.000 o 7 5 7 8.706 9.224 0.814 56.767 o 7 5 8 0.012 0.054 0.326 576.995 o 7 6 0 8.386 8.068 0.922 49.532 o 7 6 1 28.775 28.327 0.840 29.081 o 7 6 2 9.187 9.373 0.595 77.353 o 7 6 3 33.337 34.575 0.881 25.092 o 7 6 4 29.794 29.700 1.089 23.213 o 7 6 5 33.782 33.157 0.753 27.547 o 7 6 6 41.632 36.245 0.738 24.197 o 7 7 0 0.678 0.838 0.432 278.947 o 7 7 1 5.568 6.009 0.726 77.286 o 7 7 2 3.239 4.411 0.459 161.232 o 7 7 3 11.559 12.672 0.774 52.572 o 7 7 4 0.624 0.640 0.310 490.675 o 7 7 5 5.308 4.398 0.345 172.479 o 7 8 0 15.285 18.444 0.747 45.676 o 7 8 1 0.091 0.234 0.363 447.241 o 7 8 2 2.648 2.889 0.515 156.328 o 7 8 3 0.504 0.109 0.380 382.081 o 8 0 0 0.070 0.066 0.624 157.589 o 8 0 2 12.162 10.677 1.465 22.827 o 8 0 4 24.125 23.376 0.939 30.045 o 8 1 0 0.012 -0.412 0.531 219.392 o 8 1 1 2.791 3.243 0.445 183.097 o 8 1 2 3.444 4.097 0.580 121.147 o 8 1 3 0.160 0.399 0.368 421.254 o 8 1 4 0.518 0.417 0.313 512.050 o 8 1 5 0.023 0.041 0.257 915.954 o 8 1 6 0.144 -0.271 0.307 626.445 o 8 2 0 2.404 2.492 0.572 139.724 o 8 2 1 0.172 0.249 0.395 373.347 o 8 2 2 4.287 5.279 0.439 149.583 o 8 2 3 0.112 0.689 0.330 501.717 o 8 2 4 0.108 0.391 0.282 696.100 o 8 2 5 4.449 3.340 0.274 229.100 o 8 3 0 0.013 -0.171 0.331 561.430 o 8 3 1 0.016 0.007 0.315 618.856 o 8 3 2 8.509 7.958 0.389 112.130 o 8 3 3 0.874 1.356 0.321 406.458 o 8 3 4 0.010 -0.035 0.378 432.227 o 8 3 5 1.551 1.194 0.380 291.328 o 8 4 0 2.971 3.416 1.112 44.639 o 8 4 1 4.175 4.511 0.560 119.243 o 8 4 2 0.082 0.434 0.430 318.233 o 8 4 3 2.722 2.176 0.417 209.861 o 8 4 4 24.917 15.464 0.868 33.938 o 8 5 0 1.216 0.851 0.469 227.224 o 8 5 1 2.959 2.824 0.515 152.886 o 8 5 2 1.501 1.274 0.597 145.905 o 8 6 0 0.227 0.271 0.434 309.529 o 8 6 1 3.137 2.170 0.380 222.166 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 1.113 _oxdiff_exptl_absorpt_empirical_full_min 0.868 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 0.4639(2) 0.57042(15) 0.73626(7) 0.0722(5) Uani 1.000000 . O2 O 0.2472(3) 0.09685(15) 0.46922(10) 0.0910(6) Uani 1.000000 . C1 C 0.32002(10) 0.44404(7) 0.63136(4) 0.04213(16) Uani 1.000000 . C2 C 0.29977(10) 0.52937(7) 0.57038(4) 0.04142(16) Uani 1.000000 . C3 C 0.33062(12) 0.65621(8) 0.58325(6) 0.0519(2) Uani 1.000000 . C4 C 0.31551(13) 0.73516(9) 0.52382(6) 0.0583(2) Uani 1.000000 . C5 C 0.26613(11) 0.69580(8) 0.44539(5) 0.0535(2) Uani 1.000000 . C6 C 0.25722(15) 0.77638(12) 0.38376(7) 0.0687(3) Uani 1.000000 . C7 C 0.21034(15) 0.73549(13) 0.30798(7) 0.0757(3) Uani 1.000000 . C8 C 0.17062(14) 0.61446(13) 0.29241(6) 0.0703(3) Uani 1.000000 . C9 C 0.17871(11) 0.53150(10) 0.35259(5) 0.0560(2) Uani 1.000000 . C10 C 0.14083(13) 0.40649(11) 0.33779(5) 0.0621(2) Uani 1.000000 . C11 C 0.15582(13) 0.32566(10) 0.39616(5) 0.0572(2) Uani 1.000000 . C12 C 0.21284(10) 0.36223(8) 0.47551(4) 0.04460(17) Uani 1.000000 . C13 C 0.23637(11) 0.27934(7) 0.53760(5) 0.04560(18) Uani 1.000000 . C14 C 0.28531(11) 0.32281(8) 0.61316(5) 0.04542(18) Uani 1.000000 . C15 C 0.24533(9) 0.48725(7) 0.49254(4) 0.04152(17) Uani 1.000000 . C16 C 0.22856(10) 0.57169(8) 0.43039(5) 0.04736(19) Uani 1.000000 . C17 C 0.38498(12) 0.47623(10) 0.71475(5) 0.04872(19) Uani 1.000000 . C18 C 0.35206(19) 0.38815(12) 0.77461(6) 0.0661(3) Uani 1.000000 . C19 C 0.22380(13) 0.14544(9) 0.52709(6) 0.0561(2) Uani 1.000000 . C20 C 0.1817(2) 0.06922(10) 0.59117(7) 0.0668(3) Uani 1.000000 . H14 H 0.3064(15) 0.2565(9) 0.6600(6) 0.075(3) Uani 1.000000 . H11 H 0.1266(17) 0.2297(11) 0.3843(7) 0.095(4) Uani 1.000000 . H3 H 0.3697(17) 0.6876(10) 0.6427(6) 0.088(3) Uani 1.000000 . H8 H 0.1304(19) 0.5824(13) 0.2317(6) 0.107(5) Uani 1.000000 . H10 H 0.0995(18) 0.3759(12) 0.2776(6) 0.101(4) Uani 1.000000 . H18a H 0.444(2) 0.3117(15) 0.7754(9) 0.129(6) Uani 1.000000 . H4 H 0.3465(18) 0.8308(11) 0.5343(7) 0.102(4) Uani 1.000000 . H7 H 0.203(2) 0.7969(13) 0.2614(8) 0.125(5) Uani 1.000000 . H18b H 0.387(3) 0.4280(14) 0.8302(7) 0.140(6) Uani 1.000000 . H20a H 0.073(2) 0.1068(12) 0.6148(9) 0.126(6) Uani 1.000000 . H20b H 0.308(2) 0.0676(13) 0.6378(10) 0.130(6) Uani 1.000000 . H6 H 0.2872(19) 0.8717(13) 0.3972(8) 0.107(4) Uani 1.000000 . H18c H 0.212(2) 0.3537(15) 0.7631(8) 0.128(6) Uani 1.000000 . H20c H 0.148(2) -0.0204(11) 0.5712(9) 0.132(6) 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 0.0997(14) 0.0689(12) 0.0432(9) -0.0119(9) 0.0065(8) -0.0150(8) O2 0.1410(18) 0.0590(11) 0.0835(12) -0.0148(10) 0.0478(11) -0.0259(10) C1 0.0403(3) 0.0477(4) 0.0387(3) 0.0011(3) 0.0097(3) -0.0062(3) C2 0.0370(3) 0.0465(4) 0.0411(4) 0.0007(3) 0.0096(3) -0.0066(3) C3 0.0548(4) 0.0475(5) 0.0537(5) -0.0019(4) 0.0131(4) -0.0067(4) C4 0.0579(5) 0.0488(5) 0.0692(6) 0.0001(4) 0.0169(4) 0.0019(4) C5 0.0430(4) 0.0590(5) 0.0598(5) 0.0066(4) 0.0141(3) 0.0103(4) C6 0.0550(5) 0.0739(7) 0.0791(7) 0.0104(5) 0.0190(5) 0.0261(6) C7 0.0574(5) 0.1019(9) 0.0688(7) 0.0162(5) 0.0164(5) 0.0353(7) C8 0.0525(5) 0.1083(9) 0.0499(5) 0.0137(5) 0.0111(4) 0.0204(6) C9 0.0415(4) 0.0836(7) 0.0421(4) 0.0084(4) 0.0079(3) 0.0054(4) C10 0.0547(5) 0.0900(7) 0.0394(4) 0.0008(5) 0.0063(3) -0.0089(5) C11 0.0555(5) 0.0709(6) 0.0440(4) -0.0033(4) 0.0090(3) -0.0155(4) C12 0.0392(3) 0.0544(4) 0.0402(4) -0.0008(3) 0.0090(3) -0.0103(3) C13 0.0446(4) 0.0476(4) 0.0451(4) -0.0015(3) 0.0113(3) -0.0096(3) C14 0.0462(4) 0.0476(4) 0.0428(4) 0.0011(3) 0.0108(3) -0.0052(3) C15 0.0340(3) 0.0516(4) 0.0391(3) 0.0023(3) 0.0085(3) -0.0038(3) C16 0.0349(3) 0.0625(5) 0.0450(4) 0.0057(3) 0.0096(3) 0.0042(4) C17 0.0498(4) 0.0568(5) 0.0396(4) 0.0020(4) 0.0101(3) -0.0089(4) C18 0.0746(7) 0.0805(7) 0.0422(5) -0.0054(6) 0.0114(4) 0.0019(5) C19 0.0587(5) 0.0501(5) 0.0600(6) -0.0040(4) 0.0150(4) -0.0133(5) C20 0.0781(7) 0.0488(6) 0.0711(7) 0.0006(5) 0.0122(6) -0.0011(5) H14 0.103(8) 0.063(6) 0.059(6) -0.012(6) 0.020(6) 0.008(5) H11 0.118(10) 0.081(8) 0.080(8) -0.013(7) 0.011(7) -0.034(7) H3 0.118(10) 0.078(8) 0.066(7) -0.015(7) 0.015(7) -0.020(6) H8 0.112(10) 0.159(14) 0.046(7) 0.022(9) 0.007(7) 0.027(8) H10 0.112(10) 0.140(12) 0.045(6) -0.014(8) 0.002(6) -0.014(7) H18a 0.147(14) 0.138(14) 0.101(12) 0.058(12) 0.022(10) 0.030(11) H4 0.124(11) 0.065(8) 0.111(10) -0.002(7) 0.016(8) 0.002(7) H7 0.141(12) 0.135(12) 0.094(10) 0.014(9) 0.021(8) 0.062(9) H18b 0.219(18) 0.148(14) 0.049(7) -0.044(12) 0.022(9) -0.023(8) H20a 0.157(14) 0.107(11) 0.146(14) 0.020(10) 0.101(12) 0.009(9) H20b 0.103(11) 0.112(12) 0.148(14) -0.007(9) -0.025(10) 0.019(11) H6 0.101(10) 0.096(10) 0.118(12) 0.006(8) 0.014(8) 0.024(9) H18c 0.105(11) 0.181(16) 0.105(11) -0.052(11) 0.036(9) 0.013(10) H20c 0.218(18) 0.051(7) 0.135(12) -0.029(9) 0.057(12) -0.012(8) 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 1016.77 26.6 0 0 3 3.51 0.32 0 0 4 185.81 5.33 0 0 5 0.2 0.23 0 0 5 -0.04 0.09 0 0 6 197.65 5.89 0 0 6 196.13 5.36 0 0 7 -0.08 0.26 0 0 8 82.72 3.17 0 0 9 -0.11 0.28 0 0 10 0.37 0.32 0 0 11 -0.14 0.31 0 0 11 0.07 0.16 0 0 12 28.49 1.97 0 0 12 28.35 1.18 0 0 13 -0.04 0.21 0 0 14 1.45 0.3 0 0 15 0.25 0.21 0 0 16 26.62 1.24 0 0 17 0.15 0.22 0 0 18 0.09 0.21 0 0 19 -0.11 0.18 0 0 20 7.29 0.36 0 0 21 0.03 0.12 0 0 22 3.59 0.17 0 1 1 1472.59 38.38 0 1 2 367.96 9.54 0 -1 2 347.93 9.52 0 1 3 547.56 14.72 0 -1 3 556.99 14.71 0 -1 4 3.11 0.35 0 1 4 3.19 0.35 0 -1 5 16.07 0.9 0 1 5 17.22 0.92 0 1 5 15.6 0.75 0 1 6 24.05 1.01 0 -1 6 23.19 1.23 0 1 6 23.21 1.21 0 1 7 8.05 0.54 0 1 7 6.8 0.68 0 -1 7 6.54 0.69 0 1 8 0.27 0.29 0 -1 8 0.18 0.25 0 -1 9 5.9 0.73 0 1 9 6.66 0.78 0 1 10 4.9 0.72 0 -1 10 3.66 0.64 0 1 11 15.44 0.75 0 -1 11 14.65 0.74 0 1 11 14.26 0.7 0 -1 11 12.9 1.24 0 1 11 14.49 1.32 0 1 12 0.96 0.23 0 -1 12 1.4 0.27 0 1 12 1.12 0.48 0 1 12 1.32 0.27 0 -1 12 0.48 0.35 0 1 13 77.87 2.53 0 1 13 81.03 2.62 0 -1 13 79.18 2.61 0 1 14 142.99 4.24 0 -1 14 146.17 4.34 0 1 14 141.18 4.32 0 -1 15 35.5 1.5 0 1 15 38.52 1.55 0 1 15 37.71 1.44 0 -1 16 -0.1 0.22 0 1 16 -0.1 0.22 0 1 17 1.53 0.33 0 -1 17 1.52 0.33 0 -1 18 1.24 0.23 0 1 18 1.8 0.33 0 -1 18 1.26 0.31 0 1 19 1.19 0.21 0 -1 19 1.37 0.22 0 -1 19 1.15 0.2 0 1 19 0.95 0.2 0 1 20 0.01 0.15 0 -1 20 0.15 0.14 0 1 20 0.14 0.14 0 -1 20 -0.12 0.14 0 -1 20 -0.07 0.16 0 -1 21 2.87 0.2 0 1 21 2.93 0.2 0 1 21 2.51 0.19 0 -1 21 2.5 0.19 0 2 0 71.64 2.19 0 2 0 68 2.14 0 2 -1 22.95 0.95 0 2 -1 23.11 0.85 0 -2 2 341.93 9.27 0 2 2 355.04 9.29 0 -2 3 208.97 5.9 0 2 3 217.25 5.92 0 -2 4 31.1 1.28 0 2 4 33.66 1.3 0 -2 5 11.29 0.73 0 2 5 11.73 0.75 0 2 6 10.79 0.74 0 -2 6 12.03 0.83 0 2 6 12.47 0.84 0 2 7 69.17 2.71 0 -2 7 73.58 2.75 0 2 7 72.04 2.54 0 2 8 14.37 0.91 0 2 8 14.8 1.11 0 -2 8 15.18 1.09 0 2 9 0.21 0.25 0 -2 9 0.11 0.25 0 2 10 20.65 1.47 0 -2 10 18.4 1.4 0 -2 11 14.68 0.73 0 2 11 12.53 0.7 0 2 11 14.58 1.3 0 -2 11 14.2 1.29 0 2 11 13.44 0.7 0 2 12 79.59 2.51 0 2 -12 73.91 2.44 0 -2 12 76.56 2.48 0 -2 12 77.21 3.58 0 2 12 75.89 2.44 0 2 12 73.74 3.54 0 2 13 178.22 5.25 0 -2 13 183.25 5.26 0 2 13 179.21 5.2 0 2 14 148.72 4.43 0 2 14 142.89 4.34 0 -2 14 148.37 4.43 0 2 15 6.67 0.53 0 -2 15 7.29 0.58 0 2 15 6.55 0.56 0 2 16 0.3 0.24 0 2 16 0.13 0.22 0 -2 16 -0.05 0.24 0 2 17 0.09 0.22 0 -2 17 0.38 0.21 0 -2 17 0.2 0.21 0 2 18 0.22 0.18 0 -2 18 0.32 0.2 0 2 19 0.43 0.18 0 -2 19 0.25 0.16 0 2 19 0.33 0.16 0 2 -19 0.39 0.17 0 -2 19 0.59 0.18 0 2 -20 0.83 0.16 0 -2 20 0.57 0.16 0 2 20 0.66 0.15 0 -2 20 0.59 0.15 0 2 20 1.18 0.17 0 -2 20 0.65 0.15 0 -2 21 0.3 0.1 0 -2 21 0.25 0.11 0 -2 21 0.33 0.11 0 2 21 0.27 0.11 0 2 21 0.42 0.1 0 3 0 -0.05 0.2 0 3 -1 23.54 1.11 0 3 2 21.18 0.77 0 3 -2 22.77 1.09 0 3 -3 0.06 0.2 0 -3 3 0.11 0.14 0 3 3 0.5 0.14 0 -3 4 25.39 1.07 0 3 4 24.64 1.07 0 3 5 249.63 7.09 0 -3 5 244.76 7.06 0 3 6 355.76 10.2 0 -3 6 357.15 10.13 0 3 6 363.65 10.16 0 3 7 33.61 1.62 0 -3 7 36.11 1.65 0 3 8 48.63 2.11 0 -3 8 48.17 2.17 0 3 8 44.93 2.13 0 -3 9 4.36 0.65 0 3 9 4.43 0.64 0 3 10 23.42 0.97 0 3 10 23.7 1.62 0 -3 10 24.24 1.63 0 3 10 23.68 0.98 0 3 11 36.17 1.38 0 3 -11 38.98 1.42 0 -3 11 37.87 1.39 0 3 11 39.65 2.25 0 -3 11 35.51 2.16 0 3 11 35.25 1.37 0 -3 12 0.16 0.18 0 3 12 0.64 0.4 0 3 12 0.4 0.2 0 3 -12 -0.08 0.19 0 3 12 0.28 0.22 0 3 13 60.33 2.13 0 -3 13 61.96 2.13 0 3 -13 59.95 2.13 0 3 13 64.51 2.14 0 3 14 12.11 0.76 0 3 14 14.85 0.8 0 -3 14 13.12 0.78 0 3 -14 12.99 0.77 0 3 15 7.94 0.58 0 -3 15 8.26 0.61 0 3 15 7.88 0.6 0 3 16 49.46 1.78 0 3 16 44.73 1.71 0 -3 16 44.92 1.73 0 3 17 1.16 0.21 0 3 17 1.23 0.27 0 -3 17 0.95 0.23 0 -3 17 1.17 0.23 0 3 18 2.69 0.25 0 -3 18 2.64 0.25 0 -3 18 2.89 0.29 0 -3 18 2.69 0.25 0 3 18 2.9 0.26 0 -3 -18 2.51 0.33 0 3 19 0.82 0.17 0 -3 19 0.97 0.17 0 3 -19 1.21 0.21 0 -3 19 0.94 0.17 0 -3 19 1.19 0.2 0 3 19 0.87 0.16 0 3 20 0.45 0.14 0 -3 20 0.43 0.15 0 3 -20 0.31 0.15 0 -3 20 0.49 0.13 0 3 20 0.49 0.12 0 -3 20 0.35 0.13 0 -3 20 0.54 0.12 0 -3 21 0.02 0.08 0 3 -21 -0.01 0.1 0 -3 21 -0.03 0.09 0 3 -21 0.03 0.09 0 3 21 -0.06 0.08 0 4 0 17.01 1 0 4 -1 0.97 0.29 0 4 -2 15.14 0.98 0 4 -3 75.19 2.79 0 4 -4 34.61 1.68 0 4 -5 50.96 2.25 0 4 6 64.33 2.61 0 4 6 60.96 2.34 0 4 7 1.25 0.39 0 4 7 1.79 0.37 0 4 8 0.18 0.23 0 4 8 0.1 0.27 0 4 9 8.7 0.9 0 4 10 0.11 0.18 0 4 -10 0.35 0.21 0 4 -11 44.48 1.65 0 4 11 43.85 1.63 0 4 -12 0.05 0.2 0 4 12 0.09 0.2 0 4 -13 3.68 0.42 0 4 13 2.91 0.37 0 4 13 2.77 0.36 0 4 -14 8.5 0.63 0 4 14 8.12 0.61 0 4 14 7.26 0.57 0 4 -15 26.12 1.2 0 4 15 26.3 1.17 0 4 15 25.69 1.15 0 4 16 23.09 1.06 0 4 -16 23.74 1.1 0 -4 17 2.3 0.28 0 -4 17 2.61 0.27 0 4 17 2.34 0.32 0 -4 18 0.17 0.16 0 -4 18 -0.04 0.17 0 4 18 0.01 0.15 0 -4 19 0.04 0.13 0 -4 19 -0.05 0.13 0 4 19 0.14 0.12 0 4 -19 0.19 0.16 0 -4 19 0.09 0.16 0 -4 20 2.79 0.21 0 4 -20 3.14 0.21 0 4 -21 1.23 0.11 0 4 -21 1.37 0.11 0 5 0 0.25 0.29 0 5 -1 668.91 18.46 0 5 -2 377.32 10.94 0 5 -3 178.59 5.79 0 5 -4 0.1 0.24 0 5 -5 4.23 0.63 0 5 5 5.31 0.71 0 5 -6 44.59 2.31 0 5 6 47.3 2.3 0 5 7 1.89 0.51 0 5 -7 1.17 0.39 0 5 -7 2.04 0.27 0 5 7 2.58 0.29 0 5 8 13.8 1.21 0 5 -8 13.79 0.72 0 5 8 14.04 0.71 0 5 9 6.16 0.46 0 5 9 5.02 0.76 0 5 10 0.52 0.2 0 5 -10 0.88 0.24 0 5 -11 0.19 0.2 0 5 12 3.13 0.39 0 5 -12 2.46 0.37 0 5 13 6.8 0.55 0 5 -13 6.66 0.56 0 5 -14 1.93 0.33 0 5 14 1.62 0.34 0 5 -15 0.25 0.24 0 5 15 -0.05 0.21 0 5 -16 3.14 0.38 0 5 -16 3.48 0.32 0 -5 16 3.05 0.3 0 5 16 2.24 0.34 0 5 -17 1.16 0.22 0 -5 17 1.12 0.22 0 -5 17 1.46 0.25 0 -5 18 4.08 0.3 0 -5 18 3.55 0.27 0 -5 19 1.33 0.18 0 5 -19 1.16 0.17 0 -5 19 1.29 0.17 0 -5 20 2.9 0.18 0 5 -20 2.43 0.17 0 6 0 70.33 2.88 0 6 -1 3.94 0.58 0 6 1 5.02 0.66 0 6 -1 3.7 0.59 0 6 2 85.89 3.31 0 6 -2 73.58 3.23 0 6 3 60.69 2.72 0 6 -3 56.47 2.7 0 6 4 21.57 1.47 0 6 -4 17.82 1.4 0 6 5 16.77 0.77 0 6 -5 20.01 1.48 0 6 5 18.55 0.79 0 6 -6 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1.26 0.21 -8 1 0 0.06 0.16 -8 -1 0 -0.16 0.17 -8 -1 0 -0.14 0.18 -8 1 -1 0.8 0.18 -8 -1 -1 0.59 0.17 -8 -1 -1 0.59 0.15 -8 -1 -1 0.35 0.16 -8 1 -2 0.87 0.18 -8 -1 -2 0.85 0.18 -8 -1 -2 0.86 0.16 -8 -1 -2 0.33 0.14 -8 1 -3 -0.16 0.14 -8 -1 -3 0.28 0.14 -8 -1 -3 0.1 0.12 -8 1 -3 0.07 0.12 -8 1 -4 0.07 0.13 -8 -1 -4 0.05 0.13 -8 -1 -4 0.08 0.11 -8 1 -4 0.1 0.1 -8 1 -5 0.01 0.11 -8 -1 -5 0.04 0.11 -8 -1 -5 -0.02 0.08 -8 1 -5 0.01 0.09 -8 1 -6 -0.07 0.08 -8 -1 -6 -0.03 0.08 -8 2 14 0.19 0.08 -8 -2 14 0.32 0.09 -8 2 14 0.38 0.09 -8 -2 14 0.2 0.11 -8 2 13 0.26 0.11 -8 -2 13 0.16 0.11 -8 2 13 0.37 0.11 -8 2 12 0.56 0.13 -8 -2 12 0.41 0.13 -8 2 12 0.54 0.13 -8 2 11 3.11 0.22 -8 -2 11 2.95 0.23 -8 2 11 3.28 0.21 -8 2 11 2.62 0.24 -8 2 10 4.74 0.28 -8 -2 10 4.84 0.29 -8 2 10 4.52 0.3 -8 2 9 4.79 0.3 -8 -2 9 4.94 0.3 -8 2 9 5.15 0.32 -8 -2 9 4.23 0.3 -8 2 8 -0.05 0.15 -8 -2 8 -0.02 0.15 -8 -2 8 0.35 0.18 -8 2 7 2.69 0.25 -8 -2 7 2.7 0.24 -8 2 7 2.93 0.27 -8 -2 7 2.33 0.26 -8 -2 6 14.81 0.57 -8 2 6 16.06 0.62 -8 -2 6 16.04 0.63 -8 2 6 15.3 0.63 -8 -2 5 31.39 1.04 -8 2 5 34.1 1.08 -8 -2 4 58.52 1.74 -8 2 4 58.99 1.75 -8 -2 3 8.66 0.42 -8 -2 3 8.66 0.44 -8 2 3 9.28 0.44 -8 2 3 9.19 0.44 -8 -2 3 9.3 0.45 -8 2 2 0.52 0.18 -8 -2 2 0.16 0.18 -8 -2 2 0.22 0.15 -8 -2 2 0.36 0.2 -8 2 2 0.29 0.19 -8 2 1 2.26 0.23 -8 -2 1 1.86 0.22 -8 -2 1 2.02 0.21 -8 -2 1 1.77 0.22 -8 2 1 2.01 0.22 -8 2 0 0.37 0.16 -8 -2 0 0.73 0.18 -8 -2 0 0.53 0.18 -8 2 0 0.16 0.16 -8 2 -1 -0.07 0.14 -8 -2 -1 0.13 0.16 -8 -2 -1 0.09 0.13 -8 -2 -1 0.04 0.16 -8 2 -2 1.03 0.17 -8 -2 -2 0.82 0.16 -8 -2 -2 0.89 0.15 -8 -2 -2 1.13 0.17 -8 2 -3 0.15 0.12 -8 -2 -3 0.14 0.13 -8 -2 -3 0.05 0.11 -8 -2 -3 0.18 0.13 -8 2 -4 0.08 0.11 -8 -2 -4 0.1 0.11 -8 -2 -4 0.02 0.09 -8 -2 -4 0.1 0.11 -8 2 -5 0.39 0.1 -8 -2 -5 0.61 0.11 -8 -2 -5 0.68 0.09 -8 2 -5 0.67 0.1 -8 -3 14 -0.01 0.08 -8 -3 13 1.24 0.11 -8 3 13 1.06 0.1 -8 3 12 2.63 0.16 -8 3 12 2.84 0.16 -8 -3 12 2.57 0.16 -8 3 11 -0.12 0.12 -8 3 11 0.01 0.1 -8 -3 11 0.01 0.11 -8 3 10 1.35 0.15 -8 3 10 0.93 0.15 -8 -3 10 0.98 0.15 -8 3 9 0.44 0.14 -8 3 9 0.2 0.13 -8 -3 9 0.38 0.14 -8 3 9 0.32 0.17 -8 3 8 1.56 0.18 -8 3 8 1.38 0.17 -8 -3 8 1.69 0.18 -8 3 8 1.16 0.2 -8 -3 8 0.91 0.19 -8 3 7 0.42 0.15 -8 3 7 0.3 0.14 -8 -3 7 0.12 0.15 -8 3 7 0.33 0.18 -8 -3 7 0.36 0.17 -8 3 6 6.19 0.33 -8 3 6 6.02 0.33 -8 -3 6 6.17 0.33 -8 3 6 6.13 0.35 -8 -3 5 18.66 0.65 -8 3 5 17.54 0.65 -8 3 5 17.95 0.66 -8 -3 5 17.06 0.66 -8 3 5 19.53 0.68 -8 -3 4 0.24 0.14 -8 3 4 0.6 0.16 -8 3 4 0.42 0.16 -8 3 4 0.54 0.18 -8 -3 3 1.76 0.2 -8 3 3 1.5 0.19 -8 -3 3 1.83 0.24 -8 3 3 1.82 0.21 -8 -3 2 10.67 0.45 -8 3 2 10.39 0.43 -8 -3 2 9.3 0.44 -8 3 2 9.39 0.42 -8 -3 2 10.44 0.44 -8 3 1 1.05 0.17 -8 -3 1 1.11 0.18 -8 3 1 1.25 0.17 -8 -3 1 0.88 0.19 -8 3 0 -0.13 0.15 -8 -3 0 -0.09 0.14 -8 -3 0 0.15 0.13 -8 3 0 0.03 0.11 -8 -3 0 -0.19 0.18 -8 3 -1 -0.12 0.13 -8 -3 -1 0.21 0.13 -8 -3 -1 0.01 0.12 -8 3 -1 -0.02 0.12 -8 -3 -1 -0.09 0.16 -8 3 -2 1.51 0.16 -8 -3 -2 1.66 0.17 -8 -3 -2 1.53 0.16 -8 3 -2 1.21 0.14 -8 -3 -2 1.43 0.18 -8 3 -3 0.25 0.11 -8 -3 -3 0.21 0.12 -8 -3 -3 0.2 0.11 -8 -3 -3 0.36 0.14 -8 -3 -4 -0.02 0.09 -8 -3 -4 0.01 0.11 -8 3 -5 0.22 0.07 -8 -4 13 0.59 0.1 -8 4 12 0.32 0.1 -8 4 11 2.32 0.17 -8 4 10 0.55 0.13 -8 4 9 0.02 0.11 -8 4 8 0.42 0.13 -8 4 8 0.28 0.16 -8 4 7 0.15 0.13 -8 4 7 0.02 0.15 -8 4 6 0.32 0.14 -8 4 6 0.57 0.17 -8 -4 6 0.25 0.16 -8 4 5 1.01 0.17 -8 4 5 0.68 0.16 -8 4 4 0.21 0.14 -8 4 4 0.05 0.14 -8 4 3 3.63 0.25 -8 -4 3 3.34 0.26 -8 4 2 0.61 0.15 -8 4 1 -0.03 0.13 -8 -4 0 0.37 0.13 -8 4 0 0.78 0.14 -8 4 -1 0.8 0.13 -8 -4 -1 0.88 0.17 -8 4 -2 0.08 0.1 -8 -4 -2 0.08 0.13 -8 4 -3 0.42 0.1 -8 -4 -3 0.37 0.12 -8 -4 -4 2.85 0.16 -8 5 11 0.01 0.09 -8 5 10 0.28 0.1 -8 5 9 0.03 0.11 -8 5 8 0.08 0.11 -8 5 7 1.84 0.17 -8 5 6 0.66 0.14 -8 5 5 1.72 0.18 -8 5 4 3.75 0.23 -8 5 3 0.04 0.12 -8 5 2 0.05 0.11 -8 -5 2 0.13 0.15 -8 5 1 2.61 0.19 -8 -5 1 2.18 0.2 -8 5 0 0.17 0.11 -8 -5 0 0.14 0.14 -8 5 -1 0.59 0.12 -8 -5 -1 0.4 0.13 -8 5 -2 0.32 0.09 -8 -5 -2 0.1 0.12 -8 6 10 6.24 0.23 -8 6 9 6.79 0.27 -8 6 8 2.73 0.17 -8 6 8 2.66 0.15 -8 -6 7 1.13 0.1 -8 6 7 1.77 0.13 -8 6 6 1.32 0.14 -8 6 6 1.35 0.13 -8 6 5 5.19 0.25 -8 6 5 4.71 0.22 -8 6 4 0.35 0.11 -8 6 4 0.32 0.1 -8 6 3 0.45 0.12 -8 6 3 0.46 0.1 -8 6 2 0.05 0.1 -8 6 2 0.07 0.08 -8 6 1 0.18 0.09 -8 6 0 0.05 0.08 -8 6 -1 0.4 0.07 -9 0 9 0.1 0.07 -9 0 9 0.02 0.09 -9 0 8 0.28 0.09 -9 0 8 0.15 0.11 -9 0 7 -0.08 0.09 -9 0 7 0.06 0.11 -9 0 6 4.08 0.22 -9 0 6 3.98 0.22 -9 0 5 -0.06 0.1 -9 0 4 0.03 0.09 -9 0 4 0.04 0.11 -9 0 3 -0.11 0.09 -9 0 3 0.01 0.11 -9 0 2 -0.05 0.06 -9 0 2 0.01 0.08 -9 0 2 0.02 0.09 -9 0 1 0.04 0.07 -9 1 9 -0.05 0.06 -9 -1 9 0.05 0.07 -9 1 8 1.61 0.13 -9 -1 8 1.42 0.12 -9 1 8 1.75 0.14 -9 -1 8 1.31 0.13 -9 1 7 0.17 0.09 -9 -1 7 0.13 0.08 -9 -1 7 0.21 0.11 -9 1 6 0.81 0.11 -9 -1 6 0.45 0.1 -9 1 6 0.55 0.13 -9 -1 6 0.86 0.13 -9 1 5 1.62 0.14 -9 -1 5 1.41 0.13 -9 1 5 1.31 0.14 -9 -1 5 1.56 0.15 -9 1 4 1.45 0.13 -9 -1 4 1.63 0.14 -9 1 4 1.41 0.14 -9 -1 4 1.34 0.15 -9 1 3 0.08 0.09 -9 -1 3 0.08 0.08 -9 1 3 0.21 0.09 -9 1 2 0.21 0.08 -9 -1 2 0.23 0.08 -9 -1 2 0.02 0.1 -9 1 1 0.06 0.06 -9 -1 1 0.08 0.07 -9 2 7 1.6 0.13 -9 2 6 3.63 0.17 -9 -2 6 3.83 0.18 -9 2 5 0.32 0.08 -9 -2 5 0.27 0.08 -9 2 5 0.25 0.09 -9 -2 5 0.39 0.11 -9 2 4 2.26 0.14 -9 -2 4 2.44 0.15 -9 -2 4 2.77 0.17 -9 -2 3 0.67 0.11 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 118.90(7) . . ? C17 C1 C2 123.60(7) . . ? C17 C1 C14 117.45(7) . . ? C3 C2 C1 123.06(7) . . ? C15 C2 C1 118.68(7) . . ? C15 C2 C3 118.27(7) . . ? C4 C3 C2 121.73(9) . . ? H3 C3 C2 117.7(6) . . ? H3 C3 C4 120.6(6) . . ? C5 C4 C3 121.46(9) . . ? H4 C4 C3 121.1(7) . . ? H4 C4 C5 117.4(7) . . ? C6 C5 C4 121.70(10) . . ? C16 C5 C4 118.41(8) . . ? C16 C5 C6 119.88(10) . . ? C7 C6 C5 120.52(12) . . ? H6 C6 C5 118.1(8) . . ? H6 C6 C7 121.3(8) . . ? C8 C7 C6 120.22(11) . . ? H7 C7 C6 120.3(9) . . ? H7 C7 C8 119.5(8) . . ? C9 C8 C7 120.74(11) . . ? H8 C8 C7 120.0(7) . . ? H8 C8 C9 119.2(7) . . ? C10 C9 C8 121.58(9) . . ? C16 C9 C8 119.70(10) . . ? C16 C9 C10 118.71(8) . . ? C11 C10 C9 121.48(8) . . ? H10 C10 C9 118.6(7) . . ? H10 C10 C11 119.9(7) . . ? C12 C11 C10 121.39(10) . . ? H11 C11 C10 121.0(6) . . ? H11 C11 C12 117.6(6) . . ? C13 C12 C11 122.68(8) . . ? C15 C12 C11 118.65(8) . . ? C15 C12 C13 118.67(7) . . ? C14 C13 C12 119.08(8) . . ? C19 C13 C12 123.56(7) . . ? C19 C13 C14 117.24(8) . . ? C13 C14 C1 123.38(8) . . ? H14 C14 C1 119.0(5) . . ? H14 C14 C13 117.5(5) . . ? C12 C15 C2 121.25(7) . . ? C16 C15 C2 119.38(7) . . ? C16 C15 C12 119.34(7) . . ? C9 C16 C5 118.93(8) . . ? C15 C16 C5 120.70(7) . . ? C15 C16 C9 120.35(8) . . ? C1 C17 O1 122.65(10) . . ? C18 C17 O1 118.43(10) . . ? C18 C17 C1 118.93(9) . . ? H18a C18 C17 108.9(8) . . ? H18b C18 C17 110.4(8) . . ? H18b C18 H18a 107.6(12) . . ? H18c C18 C17 113.3(8) . . ? H18c C18 H18a 106.3(13) . . ? H18c C18 H18b 110.1(11) . . ? C13 C19 O2 122.19(12) . . ? C20 C19 O2 119.15(12) . . ? C20 C19 C13 118.65(9) . . ? H20a C20 C19 112.1(8) . . ? H20b C20 C19 107.9(9) . . ? H20b C20 H20a 105.9(12) . . ? H20c C20 C19 109.9(8) . . ? H20c C20 H20a 111.5(12) . . ? H20c C20 H20b 109.2(11) . . ? 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 1.2086(16) . ? O2 C19 1.2066(16) . ? C1 C2 1.4205(11) . ? C1 C14 1.3907(11) . ? C1 C17 1.4926(11) . ? C2 C3 1.4328(11) . ? C2 C15 1.4281(10) . ? C3 C4 1.3567(14) . ? C3 H3 1.087(10) . ? C4 C5 1.4265(14) . ? C4 H4 1.090(12) . ? C5 C6 1.4033(13) . ? C5 C16 1.4150(13) . ? C6 C7 1.3881(18) . ? C6 H6 1.093(14) . ? C7 C8 1.3858(18) . ? C7 H7 1.064(11) . ? C8 C9 1.4014(14) . ? C8 H8 1.109(12) . ? C9 C10 1.4244(15) . ? C9 C16 1.4191(11) . ? C10 C11 1.3561(15) . ? C10 H10 1.097(10) . ? C11 C12 1.4349(11) . ? C11 H11 1.095(11) . ? C12 C13 1.4159(12) . ? C12 C15 1.4256(11) . ? C13 C14 1.3947(11) . ? C13 C19 1.4952(12) . ? C14 H14 1.095(10) . ? C15 C16 1.4316(11) . ? C17 C18 1.5022(14) . ? C18 H18a 1.075(15) . ? C18 H18b 1.059(12) . ? C18 H18c 1.058(14) . ? C19 C20 1.5034(15) . ? C20 H20a 1.056(13) . ? C20 H20b 1.085(15) . ? C20 H20c 1.064(12) . ? 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 -16.54(13) . . . . ? O1 C17 C1 C14 160.80(12) . . . . ? O2 C19 C13 C12 21.81(15) . . . . ? O2 C19 C13 C14 -154.22(14) . . . . ? C1 C2 C3 C4 178.08(8) . . . . ? C1 C2 C15 C12 -0.45(8) . . . . ? C1 C2 C15 C16 -178.57(6) . . . . ? C1 C14 C13 C12 -2.61(9) . . . . ? C1 C14 C13 C19 173.60(8) . . . . ? C2 C3 C4 C5 0.65(10) . . . . ? C2 C15 C12 C11 179.13(7) . . . . ? C2 C15 C12 C13 -0.27(8) . . . . ? C2 C15 C16 C5 0.28(8) . . . . ? C2 C15 C16 C9 178.62(6) . . . . ? C3 C4 C5 C6 -177.59(9) . . . . ? C3 C4 C5 C16 1.39(10) . . . . ? C4 C5 C6 C7 179.46(9) . . . . ? C4 C5 C16 C9 179.80(7) . . . . ? C4 C5 C16 C15 -1.84(9) . . . . ? C5 C6 C7 C8 0.40(11) . . . . ? C5 C16 C9 C8 1.04(9) . . . . ? C5 C16 C9 C10 -179.93(7) . . . . ? C5 C16 C15 C12 -177.87(7) . . . . ? C6 C7 C8 C9 -0.57(11) . . . . ? C7 C8 C9 C10 -179.16(9) . . . . ? C7 C8 C9 C16 -0.16(11) . . . . ? C8 C9 C10 C11 177.44(9) . . . . ? C8 C9 C16 C15 -177.33(7) . . . . ? C9 C10 C11 C12 -0.78(10) . . . . ? C9 C16 C15 C12 0.47(8) . . . . ? C10 C11 C12 C13 -177.67(8) . . . . ? C10 C11 C12 C15 2.96(10) . . . . ? C11 C12 C13 C14 -177.64(8) . . . . ? C11 C12 C13 C19 6.40(9) . . . . ? C11 C12 C15 C16 -2.75(8) . . . . ? C12 C13 C19 C20 -158.56(9) . . . . ? 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 5.0333 0.1247 -1.1451 0.3500 -0.8971 -0.4973 1.0372 -6.0700 -6.9200 -0.1624 0.3224 -0.9745 -5.0333 -0.1247 1.1451 -0.3500 0.8971 0.4973 -3.0467 5.0021 5.9965 -0.0024 0.1359 1.0166 0.9223 5.0021 -7.1030 0.9128 0.1424 0.1132 -1.9366 -2.9911 10.0949 -0.9331 -0.1619 0.3000 1.0855 -7.0111 1.0858 -0.6768 -0.1361 -0.7419 3.0360 1.1271 4.8887 0.0161 -0.8870 0.0325 -4.0541 -0.1472 -4.8760 0.0220 1.0620 0.1575 -2.9952 -4.1305 -2.8415 -0.4135 0.8174 -0.2463 3.9755 3.0851 -5.1603 0.7919 -0.5175 -0.2752 -2.9422 -5.0635 6.1629 -0.9799 0.2996 0.0277 1.0701 -0.8901 10.9724 -0.6110 -0.8279 0.2657 0.0910 -5.9903 6.0917 -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 -0.000030(5) -0.0000016(16) 0.0000007(11) 0.0000001(8) 0.0000000(4) -0.0000002(4) -0.0000010(7) -0.0000002(3) 0.00000007(18) -0.00000002(19) O2 -0.000039(3) 0.0000090(7) -0.0000039(6) -0.0000009(3) 0.00000123(19) -0.00000090(18) -0.0000005(3) 0.00000020(13) 0.00000006(9) -0.00000011(9) 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 0.0000015(8) 0.0000000(2) -0.00000003(16) 0.00000007(9) 0.00000000(5) 0.00000001(4) 0.00000001(6) 0.00000001(2) -0.000000007(16) -0.000000001(17) 0.00000006(6) 0.00000001(2) -0.000000003(11) -0.000000004(9) -0.000000005(11) O2 0.0000012(4) -0.00000041(10) -0.00000001(8) 0.00000009(4) -0.00000001(2) 0.00000001(2) -0.00000001(3) 0.000000001(11) -0.000000012(8) 0.000000003(8) 0.00000001(2) 0.000000011(10) 0.000000005(5) -0.000000003(4) 0.000000004(5)