#------------------------------------------------------------------------------ #$Date: 2024-12-06 22:38:09 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296692 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160190.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7160190 loop_ _publ_author_name 'Liu, Tianyu' 'Luo, Yong' 'Liu, Yidong' _publ_section_title ; Construction of fused heterocycles by visible-light induced dearomatization of nonactivated arenes. ; _journal_issue 47 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 9179 _journal_page_last 9183 _journal_paper_doi 10.1039/d4ob01530d _journal_volume 22 _journal_year 2024 _chemical_formula_moiety 'C54 H42 O2' _chemical_formula_sum 'C54 H42 O2' _chemical_formula_weight 722.87 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-02-17 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _audit_update_record ; 2023-03-19 deposited with the CCDC. 2024-10-24 downloaded from the CCDC. ; _cell_angle_alpha 94.895(2) _cell_angle_beta 102.914(2) _cell_angle_gamma 109.561(3) _cell_formula_units_Z 2 _cell_length_a 11.1157(4) _cell_length_b 12.0628(5) _cell_length_c 16.2649(4) _cell_measurement_reflns_used 9627 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.5890 _cell_measurement_theta_min 2.8100 _cell_volume 1972.37(13) _computing_cell_refinement 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0892 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -15.00 11.00 1.00 1.00 -- 0.00 -57.00-150.00 26 2 \w 10.00 40.00 1.00 1.00 -- 0.00 77.00 0.00 30 3 \w -28.00 5.00 1.00 1.00 -- 0.00 77.00 0.00 33 4 \w -69.00 -28.00 1.00 1.00 -- 0.00 -57.00-150.00 41 5 \w 37.00 110.00 1.00 2.11 -- 54.00-125.00-180.00 73 6 \w -9.00 68.00 1.00 2.11 -- 54.00 -57.00 0.00 77 7 \w 23.00 69.00 1.00 2.11 -- 54.00-125.00 0.00 46 8 \w 29.00 116.00 1.00 2.11 -- 54.00 77.00-150.00 87 9 \w 10.00 127.00 1.00 2.11 -- 54.00 19.00-180.00 117 10 \w 6.00 75.00 1.00 2.11 -- 54.00 -57.00-120.00 69 11 \w 105.00 131.00 1.00 2.11 -- 108.00 178.00 30.00 26 12 \w 54.00 98.00 1.00 2.11 -- 108.00 -91.00 30.00 44 13 \w 97.00 178.00 1.00 2.11 -- 108.00 50.00 120.00 81 14 \w 105.00 131.00 1.00 2.11 -- 108.00 111.00 0.00 26 15 \w 41.00 85.00 1.00 2.11 -- 108.00 -63.00 -60.00 44 16 \w 92.00 129.00 1.00 2.11 -- 108.00 -67.00 149.37 37 17 \w 41.00 67.00 1.00 2.11 -- 108.00 -32.00-135.23 26 18 \w 110.00 136.00 1.00 2.11 -- 108.00 -25.00 -30.00 26 19 \w 153.00 178.00 1.00 2.11 -- 108.00 12.00 0.00 25 20 \w 110.00 136.00 1.00 2.11 -- 108.00 12.00 0.00 26 21 \w 58.00 96.00 1.00 2.11 -- 108.00 178.00 -60.00 38 22 \w 59.00 84.00 1.00 2.11 -- 108.00 -16.00 -90.31 25 23 \w 150.00 178.00 1.00 2.11 -- 108.00 111.00 -90.00 28 24 \w 51.00 113.00 1.00 2.11 -- 108.00-111.00-120.00 62 25 \w 39.00 129.00 1.00 2.11 -- 108.00 -50.00 30.00 90 26 \w 39.00 131.00 1.00 2.11 -- 108.00 -77.00 0.00 92 27 \w 70.00 96.00 1.00 2.11 -- 108.00 -25.00 -30.00 26 28 \w 74.00 112.00 1.00 2.11 -- 108.00-111.00 30.00 38 29 \w 48.00 74.00 1.00 2.11 -- 108.00 -67.00 149.37 26 30 \w 80.00 146.00 1.00 2.11 -- 108.00 -91.00-180.00 66 31 \w 44.00 98.00 1.00 2.11 -- 108.00 12.00 0.00 54 32 \w 92.00 118.00 1.00 2.11 -- 108.00 -91.00 60.00 26 33 \w 120.00 145.00 1.00 2.11 -- 108.00 50.00 150.00 25 34 \w 101.00 126.00 1.00 2.11 -- 108.00 -77.00 30.00 25 35 \w 52.00 78.00 1.00 2.11 -- 108.00 -77.00 30.00 26 36 \w 107.00 132.00 1.00 2.11 -- 108.00 178.00 -30.00 25 37 \w 83.00 156.00 1.00 2.11 -- 108.00 38.00-180.00 73 38 \w 75.00 101.00 1.00 2.11 -- 108.00 -91.00 -90.00 26 39 \w 106.00 133.00 1.00 2.11 -- 108.00 -38.00-180.00 27 40 \w 66.00 91.00 1.00 2.11 -- 108.00 -63.00 30.00 25 41 \w 89.00 125.00 1.00 2.11 -- 108.00 50.00 30.00 36 42 \w 64.00 110.00 1.00 2.11 -- 108.00 -50.00-180.00 46 43 \w 37.00 85.00 1.00 2.11 -- 108.00 -38.00-180.00 48 44 \w 79.00 121.00 1.00 2.11 -- 108.00 77.00 30.00 42 45 \w 114.00 176.00 1.00 2.11 -- 108.00 25.00-120.00 62 46 \w 139.00 164.00 1.00 2.11 -- 108.00 111.00-150.00 25 47 \w 78.00 103.00 1.00 2.11 -- 108.00 -32.00-135.23 25 48 \w 90.00 117.00 1.00 2.11 -- 108.00 63.00 0.00 27 49 \w 89.00 114.00 1.00 2.11 -- 108.00 50.00-150.00 25 50 \w 91.00 116.00 1.00 2.11 -- 108.00 -50.00-120.00 25 51 \w 86.00 111.00 1.00 2.11 -- 108.00 178.00 -90.00 25 52 \w 115.00 140.00 1.00 2.11 -- 108.00 38.00 150.00 25 53 \w 86.00 122.00 1.00 2.11 -- 108.00-131.00 26.61 36 54 \w 82.00 121.00 1.00 2.11 -- 108.00-129.00-134.80 39 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1260060000 _diffrn_orient_matrix_UB_12 -0.0179403000 _diffrn_orient_matrix_UB_13 -0.0125382000 _diffrn_orient_matrix_UB_21 -0.0796751000 _diffrn_orient_matrix_UB_22 -0.1343689000 _diffrn_orient_matrix_UB_23 -0.0323540000 _diffrn_orient_matrix_UB_31 -0.0329895000 _diffrn_orient_matrix_UB_32 0.0238510000 _diffrn_orient_matrix_UB_33 -0.0923858000 _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 0.0339 _diffrn_reflns_av_unetI/netI 0.0322 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 20356 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.700 _diffrn_reflns_theta_min 2.831 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83569 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.217 _exptl_crystal_description plate _exptl_crystal_F_000 764 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.225 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.050 _refine_ls_extinction_coef 0.0030(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 512 _refine_ls_number_reflns 7545 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.123 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0566 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.1311P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1771 _refine_ls_wR_factor_ref 0.1840 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6281 _reflns_number_total 7545 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 20230217-lty-1406_a.res in P-1 20230217-lty-1406.res created by SHELXL-2018/3 at 17:27:46 on 17-Feb-2023 REM Old TITL 20230217-Liu YD-LTY-1406_auto in P-1 REM SHELXT solution in P-1: R1 0.173, Rweak 0.009, Alpha 0.047 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C54 O2 CELL 1.54184 11.1157 12.0628 16.2649 94.895 102.914 109.561 ZERR 2 0.0004 0.0005 0.0004 0.002 0.002 0.003 LATT 1 SFAC C H O UNIT 108 84 4 L.S. 30 PLAN 2 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.070800 1.131100 EXTI 0.002967 FVAR 0.63381 O001 3 0.678550 0.541373 0.318490 11.00000 0.04067 0.04845 = 0.04391 -0.00645 0.00937 0.01989 O002 3 0.900352 0.425781 0.098667 11.00000 0.05091 0.04321 = 0.06456 0.01022 0.03102 0.02144 C003 1 0.789400 0.613073 0.381488 11.00000 0.04206 0.04342 = 0.03375 0.00409 0.00960 0.01716 C004 1 0.647157 0.255119 0.211927 11.00000 0.03346 0.04192 = 0.03838 0.00540 0.00795 0.01565 C005 1 0.797080 0.555086 0.152319 11.00000 0.03669 0.03706 = 0.04020 0.00288 0.01070 0.01270 C006 1 0.777280 0.710028 0.426593 11.00000 0.04246 0.04119 = 0.03743 0.00677 0.01153 0.01833 C007 1 0.685046 0.451240 0.263296 11.00000 0.03732 0.04070 = 0.03721 0.00102 0.00893 0.01700 C008 1 0.706132 0.331343 0.150574 11.00000 0.03578 0.03749 = 0.03696 0.00367 0.00994 0.01608 C009 1 0.634003 0.328932 0.277752 11.00000 0.03626 0.04542 = 0.03860 0.00596 0.00869 0.01699 C00A 1 0.726660 0.457851 0.191233 11.00000 0.03391 0.03748 = 0.03979 0.00284 0.00985 0.01569 C00B 1 0.425645 0.758126 0.367934 11.00000 0.04543 0.04551 = 0.04764 0.01103 0.01684 0.02049 C00C 1 0.304535 0.546630 0.283659 11.00000 0.03588 0.04890 = 0.04827 0.00686 0.01136 0.01469 C00D 1 0.882195 0.531959 0.108469 11.00000 0.03793 0.03863 = 0.04611 0.00230 0.01244 0.01266 C00E 1 0.549429 0.740655 0.389050 11.00000 0.04579 0.04290 = 0.04356 0.00319 0.01105 0.01772 C00F 1 0.654572 0.728252 0.406301 11.00000 0.04726 0.04049 = 0.03827 0.00093 0.01011 0.01794 C00G 1 0.784985 0.670270 0.154640 11.00000 0.04205 0.03995 = 0.03836 0.00179 0.00599 0.01570 C00H 1 0.604430 0.289403 0.062554 11.00000 0.03822 0.04409 = 0.03860 0.00649 0.00970 0.01561 C00I 1 0.841569 0.329314 0.144143 11.00000 0.03648 0.03906 = 0.04701 0.00410 0.01355 0.01427 C00J 1 0.722501 0.163133 0.021461 11.00000 0.05205 0.04244 = 0.04751 0.00326 0.02008 0.01826 C00K 1 0.602442 0.133005 0.209411 11.00000 0.04729 0.04170 = 0.04937 0.00714 0.01148 0.01868 AFIX 43 H00K 2 0.608273 0.082669 0.165098 11.00000 -1.20000 AFIX 0 C00L 1 0.309898 0.668773 0.315693 11.00000 0.04360 0.05116 = 0.04982 0.01383 0.01576 0.02057 C00M 1 0.691076 0.700127 0.189358 11.00000 0.05134 0.04690 = 0.04583 0.00461 0.01071 0.02360 AFIX 43 H00M 2 0.632912 0.642955 0.211154 11.00000 -1.20000 AFIX 0 C00N 1 0.887168 0.786113 0.494575 11.00000 0.05053 0.04576 = 0.04207 0.00304 0.00848 0.01788 C00O 1 0.614009 0.207883 0.005719 11.00000 0.04794 0.04914 = 0.03765 0.00162 0.00823 0.01561 AFIX 43 H00O 2 0.548729 0.178461 -0.046048 11.00000 -1.20000 AFIX 0 C00P 1 0.292319 0.511176 0.197190 11.00000 0.03731 0.07133 = 0.04922 0.00413 0.01141 0.01854 C00Q 1 0.828649 0.218597 0.087368 11.00000 0.04473 0.04435 = 0.05466 0.00490 0.01880 0.02195 AFIX 43 H00Q 2 0.896158 0.188219 0.098498 11.00000 -1.20000 AFIX 0 C00R 1 0.580217 0.283607 0.342237 11.00000 0.05448 0.05819 = 0.04108 0.00928 0.01702 0.02321 AFIX 43 H00R 2 0.572401 0.333593 0.385894 11.00000 -1.20000 AFIX 0 C00S 1 0.958988 0.619101 0.069342 11.00000 0.04747 0.05032 = 0.05622 0.00869 0.02402 0.01494 AFIX 43 H00S 2 1.014081 0.600657 0.039545 11.00000 -1.20000 AFIX 0 C00T 1 0.905677 0.588213 0.402013 11.00000 0.05545 0.05886 = 0.04845 -0.00115 0.00963 0.03124 AFIX 43 H00T 2 0.911069 0.522041 0.371491 11.00000 -1.20000 AFIX 0 C00U 1 0.866203 0.758329 0.117434 11.00000 0.05119 0.04129 = 0.05177 0.00719 0.01292 0.01496 C00V 1 0.549097 0.086721 0.273375 11.00000 0.05836 0.04624 = 0.05958 0.01600 0.01759 0.01815 AFIX 43 H00V 2 0.519847 0.004671 0.272353 11.00000 -1.20000 AFIX 0 C00W 1 0.419751 0.867345 0.400089 11.00000 0.05791 0.04661 = 0.07646 0.00728 0.02291 0.02241 AFIX 43 H00W 2 0.495861 0.926669 0.435394 11.00000 -1.20000 AFIX 0 C00X 1 0.684894 0.811169 0.191223 11.00000 0.06824 0.05546 = 0.05298 0.00393 0.01208 0.03467 AFIX 43 H00X 2 0.623606 0.828890 0.215255 11.00000 -1.20000 AFIX 0 C00Y 1 0.299135 0.464004 0.339320 11.00000 0.04918 0.05221 = 0.05802 0.01131 0.01616 0.02015 C00Z 1 0.939764 0.349504 0.230507 11.00000 0.03919 0.06441 = 0.05605 -0.00093 0.00679 0.02343 AFIX 137 H00A 2 1.024191 0.354582 0.222264 11.00000 -1.50000 H00B 2 0.908192 0.284104 0.259581 11.00000 -1.50000 H00C 2 0.949038 0.422600 0.264321 11.00000 -1.50000 AFIX 0 C010 1 0.270424 0.393387 0.167560 11.00000 0.04709 0.08432 = 0.06093 -0.01170 0.01087 0.02580 AFIX 43 H010 2 0.261099 0.369836 0.109812 11.00000 -1.20000 AFIX 0 C011 1 1.005778 0.762415 0.513639 11.00000 0.05075 0.06131 = 0.04675 -0.00054 0.00222 0.02057 C012 1 0.492593 0.334276 0.048265 11.00000 0.04933 0.07089 = 0.05178 0.00395 0.00401 0.03213 AFIX 137 H01A 2 0.525266 0.417131 0.043248 11.00000 -1.50000 H01B 2 0.454282 0.325333 0.095808 11.00000 -1.50000 H01C 2 0.426421 0.289176 -0.003434 11.00000 -1.50000 AFIX 0 C013 1 0.882517 0.886145 0.544419 11.00000 0.06774 0.05530 = 0.05906 -0.00987 0.00653 0.02515 AFIX 43 H013 2 0.805222 0.902910 0.533763 11.00000 -1.20000 AFIX 0 C014 1 0.952468 0.729168 0.075168 11.00000 0.05462 0.04797 = 0.06463 0.01383 0.02534 0.01227 AFIX 43 H014 2 1.005724 0.786805 0.050921 11.00000 -1.20000 AFIX 0 C015 1 1.010374 0.660652 0.466395 11.00000 0.04965 0.07720 = 0.05969 0.00016 0.00384 0.03582 AFIX 43 H015 2 1.087053 0.643074 0.479848 11.00000 -1.20000 AFIX 0 C016 1 0.538348 0.160918 0.339459 11.00000 0.06379 0.06158 = 0.05398 0.02238 0.02605 0.02294 AFIX 43 H016 2 0.502706 0.127944 0.382263 11.00000 -1.20000 AFIX 0 C017 1 0.279270 0.347023 0.306867 11.00000 0.05553 0.05042 = 0.08309 0.01379 0.01529 0.02341 AFIX 43 H017 2 0.277539 0.292287 0.343957 11.00000 -1.20000 AFIX 0 C018 1 0.856266 0.872423 0.121471 11.00000 0.07380 0.04385 = 0.07023 0.01391 0.01965 0.02015 AFIX 43 H018 2 0.911316 0.930638 0.098581 11.00000 -1.20000 AFIX 0 C019 1 0.709577 0.056155 -0.039447 11.00000 0.07320 0.05548 = 0.06801 -0.01088 0.02161 0.02393 AFIX 137 H01D 2 0.631727 -0.009874 -0.039460 11.00000 -1.50000 H01E 2 0.786329 0.035240 -0.021633 11.00000 -1.50000 H01F 2 0.702424 0.074807 -0.096132 11.00000 -1.50000 AFIX 0 C01A 1 0.261970 0.309884 0.220604 11.00000 0.04450 0.06060 = 0.09557 -0.01424 0.01072 0.02216 C01B 1 0.768934 0.899105 0.157694 11.00000 0.08725 0.04618 = 0.06779 0.00906 0.01737 0.03405 AFIX 43 H01G 2 0.764726 0.974992 0.160311 11.00000 -1.20000 AFIX 0 C01C 1 0.194303 0.693394 0.295361 11.00000 0.04355 0.06249 = 0.09174 0.01423 0.01201 0.02203 AFIX 43 H01H 2 0.117445 0.635356 0.259723 11.00000 -1.20000 AFIX 0 C01D 1 0.303112 0.887891 0.380152 11.00000 0.07122 0.05405 = 0.11835 0.01428 0.03692 0.03540 AFIX 43 H01I 2 0.300443 0.960158 0.402901 11.00000 -1.20000 AFIX 0 C01E 1 0.303567 0.599473 0.136227 11.00000 0.07004 0.11448 = 0.05660 0.02885 0.02210 0.03586 AFIX 137 H01J 2 0.244290 0.640802 0.140420 11.00000 -1.50000 H01K 2 0.280658 0.557687 0.078695 11.00000 -1.50000 H01L 2 0.392903 0.656070 0.150805 11.00000 -1.50000 AFIX 0 C01F 1 1.115260 0.839125 0.580103 11.00000 0.05668 0.08541 = 0.06781 -0.00963 -0.00954 0.02558 AFIX 43 H01M 2 1.193146 0.823403 0.592837 11.00000 -1.20000 AFIX 0 C01G 1 0.310912 0.498115 0.432942 11.00000 0.10794 0.07368 = 0.05963 0.02672 0.03351 0.03604 AFIX 137 H01N 2 0.234535 0.515143 0.438797 11.00000 -1.50000 H01O 2 0.389343 0.567678 0.457633 11.00000 -1.50000 H01P 2 0.316356 0.433243 0.462009 11.00000 -1.50000 AFIX 0 C01H 1 0.190793 0.802323 0.326904 11.00000 0.05579 0.06730 = 0.13562 0.02337 0.02789 0.03638 AFIX 43 H01Q 2 0.112591 0.817251 0.311998 11.00000 -1.20000 AFIX 0 C01I 1 1.108588 0.934730 0.625339 11.00000 0.07725 0.08350 = 0.07045 -0.02386 -0.01787 0.02022 AFIX 43 H01R 2 1.182113 0.985396 0.668152 11.00000 -1.20000 AFIX 0 C01J 1 0.990764 0.957852 0.607868 11.00000 0.09207 0.06689 = 0.07568 -0.02371 0.00025 0.02722 AFIX 43 H01S 2 0.986416 1.023195 0.640109 11.00000 -1.20000 AFIX 0 C01K 1 0.234503 0.180014 0.186334 11.00000 0.08343 0.06978 = 0.15566 -0.03323 0.01089 0.03194 AFIX 137 H01T 2 0.187111 0.161091 0.126778 11.00000 -1.50000 H01U 2 0.182178 0.129224 0.217715 11.00000 -1.50000 H01V 2 0.316881 0.167745 0.192877 11.00000 -1.50000 AFIX 0 HKLF 4 REM 20230217-lty-1406_a.res in P-1 REM wR2 = 0.1840, GooF = S = 1.123, Restrained GooF = 1.123 for all data REM R1 = 0.0566 for 6281 Fo > 4sig(Fo) and 0.0655 for all 7545 data REM 512 parameters refined using 0 restraints END WGHT 0.0708 1.1311 REM Highest difference peak 0.225, deepest hole -0.192, 1-sigma level 0.050 Q1 1 0.6998 0.5437 0.3790 11.00000 0.05 0.22 Q2 1 0.3605 0.6944 0.1756 11.00000 0.05 0.22 REM The information below was added by Olex2. REM REM R1 = 0.0566 for 6281 Fo > 4sig(Fo) and 0.0655 for all 20356 data REM 512 parameters refined using n/a restraints REM Highest difference peak 0.22, deepest hole -0.19 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0655 REM R1_gt = 0.0566 REM wR_ref = 0.1840 REM GOOF = 1.123 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 20356 REM Reflections_gt = 6281 REM Parameters = 512 REM Hole = -0.19 REM Peak = 0.22 REM Flack = n/a ; _cod_data_source_file d4ob01530d2.cif _cod_data_source_block 20230217-lty-1406 _cod_depositor_comments 'Adding full bibliography for 7160190.cif.' _cod_original_cell_volume 1972.36(12) _cod_database_code 7160190 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C54 H42 O2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C00K(H00K), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C010(H010), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01G), C01C(H01H), C01D(H01I), C01F(H01M), C01H(H01Q), C01I(H01R), C01J(H01S) 2.b Idealised Me refined as rotating group: C00Z(H00A,H00B,H00C), C012(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01E(H01J, H01K,H01L), C01G(H01N,H01O,H01P), C01K(H01T,H01U,H01V) ; _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 1.643 _oxdiff_exptl_absorpt_empirical_full_min 0.538 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.67855(15) 0.54137(14) 0.31849(10) 0.0446(4) Uani 1 1 d . . . . . O002 O 0.90035(16) 0.42578(14) 0.09867(11) 0.0490(4) Uani 1 1 d . . . . . C003 C 0.7894(2) 0.61307(19) 0.38149(13) 0.0396(5) Uani 1 1 d . . . . . C004 C 0.6472(2) 0.25512(19) 0.21193(13) 0.0378(4) Uani 1 1 d . . . . . C005 C 0.7971(2) 0.55509(18) 0.15232(13) 0.0384(4) Uani 1 1 d . . . . . C006 C 0.7773(2) 0.71003(19) 0.42659(13) 0.0394(5) Uani 1 1 d . . . . . C007 C 0.6850(2) 0.45124(19) 0.26330(13) 0.0382(4) Uani 1 1 d . . . . . C008 C 0.7061(2) 0.33134(18) 0.15057(13) 0.0362(4) Uani 1 1 d . . . . . C009 C 0.6340(2) 0.32893(19) 0.27775(13) 0.0399(5) Uani 1 1 d . . . . . C00A C 0.7267(2) 0.45785(18) 0.19123(13) 0.0366(4) Uani 1 1 d . . . . . C00B C 0.4256(2) 0.7581(2) 0.36793(15) 0.0442(5) Uani 1 1 d . . . . . C00C C 0.3045(2) 0.5466(2) 0.28366(15) 0.0446(5) Uani 1 1 d . . . . . C00D C 0.8822(2) 0.53196(19) 0.10847(14) 0.0414(5) Uani 1 1 d . . . . . C00E C 0.5494(2) 0.7407(2) 0.38905(14) 0.0441(5) Uani 1 1 d . . . . . C00F C 0.6546(2) 0.72825(19) 0.40630(14) 0.0421(5) Uani 1 1 d . . . . . C00G C 0.7850(2) 0.67027(19) 0.15464(13) 0.0411(5) Uani 1 1 d . . . . . C00H C 0.6044(2) 0.28940(19) 0.06255(13) 0.0403(5) Uani 1 1 d . . . . . C00I C 0.8416(2) 0.32931(19) 0.14414(14) 0.0405(5) Uani 1 1 d . . . . . C00J C 0.7225(2) 0.1631(2) 0.02146(15) 0.0462(5) Uani 1 1 d . . . . . C00K C 0.6024(2) 0.1330(2) 0.20941(15) 0.0458(5) Uani 1 1 d . . . . . H00K H 0.608273 0.082669 0.165098 0.055 Uiso 1 1 calc R U . . . C00L C 0.3099(2) 0.6688(2) 0.31569(15) 0.0464(5) Uani 1 1 d . . . . . C00M C 0.6911(2) 0.7001(2) 0.18936(15) 0.0471(5) Uani 1 1 d . . . . . H00M H 0.632912 0.642955 0.211154 0.057 Uiso 1 1 calc R U . . . C00N C 0.8872(2) 0.7861(2) 0.49458(15) 0.0470(5) Uani 1 1 d . . . . . C00O C 0.6140(2) 0.2079(2) 0.00572(14) 0.0464(5) Uani 1 1 d . . . . . H00O H 0.548729 0.178461 -0.046048 0.056 Uiso 1 1 calc R U . . . C00P C 0.2923(2) 0.5112(3) 0.19719(16) 0.0534(6) Uani 1 1 d . . . . . C00Q C 0.8286(2) 0.2186(2) 0.08737(15) 0.0457(5) Uani 1 1 d . . . . . H00Q H 0.896158 0.188219 0.098498 0.055 Uiso 1 1 calc R U . . . C00R C 0.5802(2) 0.2836(2) 0.34224(15) 0.0498(6) Uani 1 1 d . . . . . H00R H 0.572401 0.333593 0.385894 0.060 Uiso 1 1 calc R U . . . C00S C 0.9590(2) 0.6191(2) 0.06934(16) 0.0504(6) Uani 1 1 d . . . . . H00S H 1.014081 0.600657 0.039545 0.060 Uiso 1 1 calc R U . . . C00T C 0.9057(3) 0.5882(2) 0.40201(16) 0.0529(6) Uani 1 1 d . . . . . H00T H 0.911069 0.522041 0.371491 0.063 Uiso 1 1 calc R U . . . C00U C 0.8662(2) 0.7583(2) 0.11743(16) 0.0488(5) Uani 1 1 d . . . . . C00V C 0.5491(3) 0.0867(2) 0.27338(17) 0.0542(6) Uani 1 1 d . . . . . H00V H 0.519847 0.004671 0.272353 0.065 Uiso 1 1 calc R U . . . C00W C 0.4198(3) 0.8673(2) 0.40009(19) 0.0588(6) Uani 1 1 d . . . . . H00W H 0.495861 0.926669 0.435394 0.071 Uiso 1 1 calc R U . . . C00X C 0.6849(3) 0.8112(2) 0.19122(16) 0.0567(6) Uani 1 1 d . . . . . H00X H 0.623606 0.828890 0.215255 0.068 Uiso 1 1 calc R U . . . C00Y C 0.2991(2) 0.4640(2) 0.33932(17) 0.0523(6) Uani 1 1 d . . . . . C00Z C 0.9398(2) 0.3495(2) 0.23051(16) 0.0538(6) Uani 1 1 d . . . . . H00A H 1.024191 0.354582 0.222264 0.081 Uiso 1 1 calc R U . . . H00B H 0.908192 0.284104 0.259581 0.081 Uiso 1 1 calc R U . . . H00C H 0.949038 0.422600 0.264321 0.081 Uiso 1 1 calc R U . . . C010 C 0.2704(3) 0.3934(3) 0.16756(19) 0.0658(8) Uani 1 1 d . . . . . H010 H 0.261099 0.369836 0.109812 0.079 Uiso 1 1 calc R U . . . C011 C 1.0058(3) 0.7624(2) 0.51364(16) 0.0554(6) Uani 1 1 d . . . . . C012 C 0.4926(3) 0.3343(3) 0.04827(17) 0.0567(6) Uani 1 1 d . . . . . H01A H 0.525266 0.417131 0.043248 0.085 Uiso 1 1 calc R U . . . H01B H 0.454282 0.325333 0.095808 0.085 Uiso 1 1 calc R U . . . H01C H 0.426421 0.289176 -0.003434 0.085 Uiso 1 1 calc R U . . . C013 C 0.8825(3) 0.8861(2) 0.54442(18) 0.0630(7) Uani 1 1 d . . . . . H013 H 0.805222 0.902910 0.533763 0.076 Uiso 1 1 calc R U . . . C014 C 0.9525(3) 0.7292(2) 0.07517(18) 0.0556(6) Uani 1 1 d . . . . . H014 H 1.005724 0.786805 0.050921 0.067 Uiso 1 1 calc R U . . . C015 C 1.0104(3) 0.6607(3) 0.46639(18) 0.0614(7) Uani 1 1 d . . . . . H015 H 1.087053 0.643074 0.479848 0.074 Uiso 1 1 calc R U . . . C016 C 0.5383(3) 0.1609(2) 0.33946(17) 0.0572(6) Uani 1 1 d . . . . . H016 H 0.502706 0.127944 0.382263 0.069 Uiso 1 1 calc R U . . . C017 C 0.2793(3) 0.3470(2) 0.3069(2) 0.0624(7) Uani 1 1 d . . . . . H017 H 0.277539 0.292287 0.343957 0.075 Uiso 1 1 calc R U . . . C018 C 0.8563(3) 0.8724(2) 0.12147(19) 0.0627(7) Uani 1 1 d . . . . . H018 H 0.911316 0.930638 0.098581 0.075 Uiso 1 1 calc R U . . . C019 C 0.7096(3) 0.0562(2) -0.03945(19) 0.0664(7) Uani 1 1 d . . . . . H01D H 0.631727 -0.009874 -0.039460 0.100 Uiso 1 1 calc R U . . . H01E H 0.786329 0.035240 -0.021633 0.100 Uiso 1 1 calc R U . . . H01F H 0.702424 0.074807 -0.096132 0.100 Uiso 1 1 calc R U . . . C01A C 0.2620(3) 0.3099(3) 0.2206(2) 0.0693(8) Uani 1 1 d . . . . . C01B C 0.7689(3) 0.8991(2) 0.15769(19) 0.0651(7) Uani 1 1 d . . . . . H01G H 0.764726 0.974992 0.160311 0.078 Uiso 1 1 calc R U . . . C01C C 0.1943(3) 0.6934(3) 0.2954(2) 0.0662(7) Uani 1 1 d . . . . . H01H H 0.117445 0.635356 0.259723 0.079 Uiso 1 1 calc R U . . . C01D C 0.3031(3) 0.8879(3) 0.3802(2) 0.0760(9) Uani 1 1 d . . . . . H01I H 0.300443 0.960158 0.402901 0.091 Uiso 1 1 calc R U . . . C01E C 0.3036(3) 0.5995(3) 0.13623(19) 0.0780(9) Uani 1 1 d . . . . . H01J H 0.244290 0.640802 0.140420 0.117 Uiso 1 1 calc R U . . . H01K H 0.280658 0.557687 0.078695 0.117 Uiso 1 1 calc R U . . . H01L H 0.392903 0.656070 0.150805 0.117 Uiso 1 1 calc R U . . . C01F C 1.1153(3) 0.8391(3) 0.5801(2) 0.0760(9) Uani 1 1 d . . . . . H01M H 1.193146 0.823403 0.592837 0.091 Uiso 1 1 calc R U . . . C01G C 0.3109(4) 0.4981(3) 0.43294(19) 0.0768(9) Uani 1 1 d . . . . . H01N H 0.234535 0.515143 0.438797 0.115 Uiso 1 1 calc R U . . . H01O H 0.389343 0.567678 0.457633 0.115 Uiso 1 1 calc R U . . . H01P H 0.316356 0.433243 0.462009 0.115 Uiso 1 1 calc R U . . . C01H C 0.1908(3) 0.8023(3) 0.3269(3) 0.0818(10) Uani 1 1 d . . . . . H01Q H 0.112591 0.817251 0.311998 0.098 Uiso 1 1 calc R U . . . C01I C 1.1086(4) 0.9347(3) 0.6253(2) 0.0883(11) Uani 1 1 d . . . . . H01R H 1.182113 0.985396 0.668152 0.106 Uiso 1 1 calc R U . . . C01J C 0.9908(4) 0.9579(3) 0.6079(2) 0.0848(10) Uani 1 1 d . . . . . H01S H 0.986416 1.023195 0.640109 0.102 Uiso 1 1 calc R U . . . C01K C 0.2345(4) 0.1800(3) 0.1863(3) 0.1089(15) Uani 1 1 d . . . . . H01T H 0.187111 0.161091 0.126778 0.163 Uiso 1 1 calc R U . . . H01U H 0.182178 0.129224 0.217715 0.163 Uiso 1 1 calc R U . . . H01V H 0.316881 0.167745 0.192877 0.163 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0407(8) 0.0484(9) 0.0439(8) -0.0065(7) 0.0094(6) 0.0199(7) O002 0.0509(9) 0.0432(8) 0.0646(10) 0.0102(7) 0.0310(8) 0.0214(7) C003 0.0421(11) 0.0434(11) 0.0338(10) 0.0041(8) 0.0096(9) 0.0172(9) C004 0.0335(10) 0.0419(11) 0.0384(10) 0.0054(8) 0.0079(8) 0.0156(9) C005 0.0367(10) 0.0371(10) 0.0402(11) 0.0029(8) 0.0107(8) 0.0127(9) C006 0.0425(11) 0.0412(11) 0.0374(10) 0.0068(9) 0.0115(9) 0.0183(9) C007 0.0373(10) 0.0407(11) 0.0372(10) 0.0010(8) 0.0089(8) 0.0170(9) C008 0.0358(10) 0.0375(10) 0.0370(10) 0.0037(8) 0.0099(8) 0.0161(8) C009 0.0363(11) 0.0454(12) 0.0386(11) 0.0060(9) 0.0087(8) 0.0170(9) C00A 0.0339(10) 0.0375(10) 0.0398(10) 0.0028(8) 0.0098(8) 0.0157(8) C00B 0.0454(12) 0.0455(12) 0.0476(12) 0.0110(10) 0.0168(10) 0.0205(10) C00C 0.0359(11) 0.0489(12) 0.0483(12) 0.0069(10) 0.0114(9) 0.0147(9) C00D 0.0379(11) 0.0386(11) 0.0461(11) 0.0023(9) 0.0124(9) 0.0127(9) C00E 0.0458(12) 0.0429(12) 0.0436(12) 0.0032(9) 0.0110(10) 0.0177(10) C00F 0.0473(12) 0.0405(11) 0.0383(11) 0.0009(9) 0.0101(9) 0.0179(10) C00G 0.0420(11) 0.0400(11) 0.0384(11) 0.0018(8) 0.0060(9) 0.0157(9) C00H 0.0382(11) 0.0441(11) 0.0386(11) 0.0065(9) 0.0097(9) 0.0156(9) C00I 0.0365(11) 0.0391(11) 0.0470(12) 0.0041(9) 0.0136(9) 0.0143(9) C00J 0.0520(13) 0.0424(12) 0.0475(12) 0.0033(10) 0.0201(10) 0.0183(10) C00K 0.0473(12) 0.0417(11) 0.0494(12) 0.0071(9) 0.0115(10) 0.0187(10) C00L 0.0436(12) 0.0512(13) 0.0498(12) 0.0138(10) 0.0158(10) 0.0206(10) C00M 0.0513(13) 0.0469(12) 0.0458(12) 0.0046(10) 0.0107(10) 0.0236(10) C00N 0.0505(13) 0.0458(12) 0.0421(12) 0.0030(9) 0.0085(10) 0.0179(10) C00O 0.0479(13) 0.0491(12) 0.0376(11) 0.0016(9) 0.0082(9) 0.0156(10) C00P 0.0373(12) 0.0713(16) 0.0492(13) 0.0041(12) 0.0114(10) 0.0185(11) C00Q 0.0447(12) 0.0444(12) 0.0547(13) 0.0049(10) 0.0188(10) 0.0219(10) C00R 0.0545(14) 0.0582(14) 0.0411(12) 0.0093(10) 0.0170(10) 0.0232(11) C00S 0.0475(13) 0.0503(13) 0.0562(14) 0.0087(11) 0.0240(11) 0.0149(11) C00T 0.0555(14) 0.0589(14) 0.0485(13) -0.0011(11) 0.0096(11) 0.0312(12) C00U 0.0512(13) 0.0413(12) 0.0518(13) 0.0072(10) 0.0129(11) 0.0150(10) C00V 0.0584(15) 0.0462(13) 0.0596(15) 0.0160(11) 0.0176(12) 0.0182(11) C00W 0.0579(15) 0.0466(13) 0.0765(18) 0.0073(12) 0.0229(13) 0.0224(12) C00X 0.0682(17) 0.0555(14) 0.0530(14) 0.0039(11) 0.0121(12) 0.0347(13) C00Y 0.0492(13) 0.0522(14) 0.0580(14) 0.0113(11) 0.0162(11) 0.0202(11) C00Z 0.0392(12) 0.0644(15) 0.0560(14) -0.0009(12) 0.0068(10) 0.0234(11) C010 0.0471(14) 0.084(2) 0.0609(16) -0.0117(15) 0.0109(12) 0.0258(14) C011 0.0507(14) 0.0613(15) 0.0468(13) -0.0005(11) 0.0022(11) 0.0206(12) C012 0.0493(14) 0.0709(17) 0.0518(14) 0.0040(12) 0.0040(11) 0.0321(13) C013 0.0677(17) 0.0553(15) 0.0591(15) -0.0099(12) 0.0065(13) 0.0252(13) C014 0.0546(14) 0.0480(13) 0.0646(15) 0.0138(11) 0.0253(12) 0.0123(11) C015 0.0496(14) 0.0772(18) 0.0597(15) 0.0002(13) 0.0038(12) 0.0358(14) C016 0.0638(16) 0.0616(15) 0.0540(14) 0.0224(12) 0.0260(12) 0.0229(13) C017 0.0555(15) 0.0504(14) 0.0831(19) 0.0138(13) 0.0153(14) 0.0234(12) C018 0.0738(18) 0.0438(13) 0.0702(17) 0.0139(12) 0.0197(14) 0.0202(13) C019 0.0732(19) 0.0555(15) 0.0680(17) -0.0109(13) 0.0216(14) 0.0239(14) C01A 0.0445(14) 0.0606(17) 0.096(2) -0.0142(16) 0.0107(14) 0.0222(13) C01B 0.087(2) 0.0462(14) 0.0678(17) 0.0091(12) 0.0174(15) 0.0340(14) C01C 0.0435(14) 0.0625(16) 0.092(2) 0.0142(15) 0.0120(14) 0.0220(12) C01D 0.071(2) 0.0540(16) 0.118(3) 0.0143(17) 0.0369(19) 0.0354(15) C01E 0.0700(19) 0.114(3) 0.0566(17) 0.0288(17) 0.0221(15) 0.0359(19) C01F 0.0567(17) 0.085(2) 0.0678(18) -0.0096(16) -0.0095(14) 0.0256(16) C01G 0.108(3) 0.0737(19) 0.0596(17) 0.0267(15) 0.0335(17) 0.0360(18) C01H 0.0558(17) 0.0673(19) 0.136(3) 0.0234(19) 0.0279(19) 0.0364(15) C01I 0.077(2) 0.083(2) 0.070(2) -0.0239(17) -0.0179(17) 0.0202(18) C01J 0.092(2) 0.0669(19) 0.076(2) -0.0237(16) 0.0003(18) 0.0272(18) C01K 0.083(3) 0.070(2) 0.156(4) -0.033(2) 0.011(3) 0.0319(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -1 5.22 0.36 0 0 1 4.8 0.35 0 0 2 691.85 12.77 0 0 -2 744.8 12.75 0 0 -3 72.4 2.41 0 0 -4 2492.22 41.72 0 0 -4 2437.1 40.67 0 0 4 2463.36 41.92 0 0 -4 2448.2 40.58 0 0 -5 152.08 4.69 0 0 -5 154.42 3.95 0 0 5 155.38 4.88 0 0 -5 149.91 3.82 0 0 -6 56.01 2.16 0 0 6 53.82 2.09 0 0 -6 56.46 2.23 0 0 6 53.11 2.87 0 0 7 0.11 0.29 0 0 -7 0.36 0.36 0 0 -7 0.23 0.33 0 0 -8 41.58 2.11 0 0 -8 41.93 2.23 0 0 -9 113.75 3.93 0 0 -9 106.9 4.07 0 0 -10 148.56 4.86 0 0 -10 140.44 5.06 0 0 -11 15.39 1.53 0 0 -11 12.41 1.46 0 0 -12 5.08 1.02 0 0 -12 4.65 0.96 0 0 -13 0.39 0.51 0 0 -13 1.98 1.07 0 0 -13 0.94 0.6 0 0 -13 -0.22 0.6 0 0 -13 0.19 0.44 0 0 -13 0.4 0.5 0 0 -13 0.6 0.57 0 0 -13 0.05 0.55 0 0 -14 6.53 1.4 0 0 -14 5.25 1.1 0 0 -14 6.92 1.26 0 0 -14 3.69 0.99 0 0 -14 6.24 1.15 0 0 -14 5.74 1.17 0 0 -15 40.48 2.91 0 0 -15 32.47 2.59 0 0 -15 37.11 2.77 0 0 -15 37.08 2.82 0 0 -15 35.55 2.74 0 0 -16 4.98 1.08 0 0 -16 5.65 1.1 0 0 -16 5.17 1.12 0 0 -16 5.79 1.13 0 0 -16 5.59 1.14 0 0 -17 25.48 2.08 0 0 -17 24.12 1.99 0 0 -17 25.2 1.96 0 0 -18 7.09 1.02 0 0 -18 5.51 0.79 0 0 -18 7.2 0.98 0 0 -19 5.19 0.7 0 1 -19 0.9 0.39 0 1 -19 0.44 0.33 0 1 -18 -0.19 0.55 0 1 -18 0.55 0.4 0 1 -18 -0.61 0.53 0 1 -18 -0.3 0.45 0 1 -17 7.47 1.19 0 1 -17 9.53 1.14 0 1 -17 6.54 1.02 0 1 -17 5.59 1.04 0 1 -17 5.92 1.06 0 1 -16 2.21 0.89 0 1 -16 1.38 0.52 0 1 -16 0.94 0.64 0 1 -16 1.79 0.66 0 1 -16 2.28 0.81 0 1 -16 2.64 0.8 0 1 -15 56.21 3.53 0 1 -15 62.05 3.35 0 1 -15 58.69 3.46 0 1 -15 49.13 3.17 0 1 -15 49.95 3.33 0 1 -15 51.42 3.32 0 1 -14 0.07 0.48 0 1 -14 -0.55 0.69 0 1 -14 -0.15 0.34 0 1 -14 0.23 0.65 0 1 -14 -0.32 0.47 0 1 -14 -0.58 0.67 0 1 -14 -0.4 0.57 0 1 -14 0.19 0.44 0 1 -13 10.95 1.51 0 1 -13 13.52 1.51 0 1 -13 12.43 1.82 0 1 -13 8.96 1.28 0 1 -13 10.92 1.63 0 1 -13 9.75 1.38 0 1 -13 11.71 1.54 0 1 -13 9.33 1.42 0 1 -13 9.64 1.45 0 1 -12 8.03 1.22 0 1 -11 23.18 1.82 0 1 -10 24.76 1.79 0 1 -10 24.67 1.83 0 1 -9 40.61 2.21 0 1 -9 39.05 2.18 0 1 -8 -0.41 0.47 0 1 -8 -0.09 0.32 0 1 -7 4.77 0.64 0 1 -7 3.09 0.56 0 -1 6 67.1 2.86 0 1 -6 65.68 2.34 0 1 -6 64.66 2.36 0 -1 6 65.62 3.44 0 1 -6 69.51 2.36 0 1 -5 2637.43 43.83 0 1 -5 2589.84 43.62 0 -1 5 2553.01 44.9 0 1 -5 2624.98 44.17 0 -1 5 2583.56 46.01 0 -1 4 509.3 10.26 0 -1 4 490.26 10.89 0 -1 3 447 9.44 0 -1 2 3741.37 61.49 0 -1 1 166.41 3.82 0 -1 -1 404.91 6.88 0 1 1 355.73 6.75 0 -1 -2 102.26 2.61 0 1 3 2888.69 46.86 0 1 4 40 1.23 0 -1 -4 41.14 1.56 0 -1 -4 45.83 1.8 0 -1 -4 41.44 1.9 0 -1 -5 18.15 1.09 0 -1 -5 15.25 1.11 0 1 5 13.48 0.65 0 -1 -5 16.87 1.29 0 -1 -6 73.46 2.83 0 -1 -6 73.47 2.61 0 -1 -6 76.66 3.19 0 -1 -7 255.38 6.61 0 -1 -7 257.08 6.19 0 -1 -8 713.43 14.83 0 -1 -8 723.2 14.26 0 -1 -9 94.14 3.97 0 -1 -9 98.09 3.64 0 -1 -10 22.06 1.94 0 -1 -10 22.77 1.74 0 -1 -11 54.72 2.89 0 -1 -11 47.83 3.06 0 -1 -12 89.12 4.52 0 -1 -12 77.63 4.09 0 -1 -12 73.08 4.02 0 -1 -12 77.91 4.12 0 -1 -12 81.12 4 0 -1 -12 78.58 4.03 0 -1 -13 0.26 0.81 0 -1 -13 0.66 0.56 0 -1 -13 0.99 0.53 0 -1 -13 0.08 0.45 0 -1 -13 0.04 0.53 0 -1 -13 0.66 0.6 0 -1 -14 0.11 0.73 0 -1 -14 -0.29 0.64 0 -1 -14 0.13 0.53 0 -1 -14 0.06 0.51 0 -1 -14 -0.73 0.66 0 -1 -15 98 4.93 0 -1 -15 95.09 4.67 0 -1 -15 94.67 4.44 0 -1 -15 91.81 4.51 0 -1 -15 93.32 4.55 0 -1 -16 4.04 0.99 0 -1 -16 5.31 1 0 -1 -16 2.99 0.84 0 -1 -16 3.45 0.89 0 -1 -16 3.95 0.83 0 -1 -17 30.1 2.08 0 -1 -17 22.8 1.84 0 -1 -17 28.17 2.1 0 -1 -18 0.76 0.39 0 -1 -18 0.98 0.44 0 -1 -18 1.18 0.48 0 2 -19 1.89 0.52 0 2 -18 -0.42 0.49 0 2 -18 0.16 0.35 0 2 -18 0.42 0.56 0 2 -17 -0.32 0.52 0 2 -17 -0.66 0.64 0 2 -17 -0.31 0.57 0 2 -17 0.64 0.54 0 2 -16 24.18 2.13 0 2 -16 23.7 2.2 0 2 -16 26.28 2.33 0 2 -16 23.2 2.24 0 2 -16 26.1 2.13 0 2 -15 0.43 0.52 0 2 -15 0.51 0.45 0 2 -15 -0.18 0.68 0 2 -15 -0.19 0.55 0 2 -15 0.54 0.51 0 2 -14 30.52 2.54 0 2 -14 34.59 2.38 0 2 -14 33.07 2.76 0 2 -14 33.64 2.55 0 2 -14 31.74 2.67 0 2 -14 33.84 2.82 0 2 -13 5.64 1.11 0 2 -13 4.47 0.78 0 2 -13 5.53 1.3 0 2 -13 5.44 1.08 0 2 -13 6.37 1.24 0 2 -13 5.8 1.13 0 2 -13 5.53 1.19 0 2 -12 32.59 2.26 0 2 -11 150.25 5.09 0 2 -10 55.94 2.76 0 2 -9 19.79 1.52 0 2 -8 6.16 0.88 0 2 -7 498.78 10.32 0 2 -7 526.83 10.95 0 2 -7 517.97 10.27 0 2 -6 168.58 4.52 0 2 -6 172.68 4.32 0 -2 6 157.7 5.47 0 -2 6 163.8 6.2 0 2 -6 170.38 3.99 0 2 -6 174.73 4.73 0 2 -5 7.72 0.74 0 2 -5 7.62 0.78 0 2 -5 7.03 0.69 0 -2 5 6.09 1.06 0 -2 5 7.86 1.04 0 2 -4 428.55 8.2 0 2 -4 404.71 7.83 0 -2 4 417.9 9.57 0 2 -4 421.24 8.16 0 2 -3 456.26 8.48 0 -2 3 451.29 9.79 0 2 -3 466.19 8.31 0 -2 2 2412.88 41.26 0 -2 1 0.16 0.33 0 -2 0 2777.32 44.94 0 2 0 2588.21 44.86 0 2 1 27.31 1.38 0 2 2 348.89 7.13 0 -2 -2 362.08 7.04 0 -2 -2 366.77 7.27 0 2 3 83.67 2.22 0 -2 -3 83.92 2.52 0 -2 -3 84.48 2.67 0 -2 -4 29.22 1.63 0 2 4 28.48 1.07 0 -2 -4 29.73 1.54 0 -2 -5 146.81 4.35 0 -2 -5 142.53 4.17 0 -2 -5 134.97 3.72 0 -2 -6 3.37 0.57 0 -2 -6 2.34 0.55 0 -2 -7 58.58 2.84 0 -2 -7 62.05 2.56 0 2 8 1.63 0.43 0 -2 -8 2.08 0.54 0 -2 -8 1.33 0.56 0 -2 -9 32.11 1.98 0 -2 -9 29.65 2.27 0 -2 -10 11.5 1.47 0 -2 -11 -0.36 0.54 0 -2 -12 8.9 1.4 0 -2 -12 8.36 1.38 0 -2 -12 5.92 1.18 0 -2 -12 9.96 1.48 0 -2 -12 7.78 1.22 0 -2 -12 7.67 1.29 0 -2 -12 8.27 1.3 0 -2 -13 8.66 1.52 0 -2 -13 10.58 1.61 0 -2 -13 9.37 1.5 0 -2 -13 9.49 1.52 0 -2 -13 10.21 1.44 0 -2 -13 9.43 1.48 0 -2 -14 106.33 5.28 0 -2 -14 106.11 5 0 -2 -14 111.46 4.82 0 -2 -14 107.85 4.97 0 -2 -14 111.57 5.2 0 -2 -15 4.77 1.22 0 -2 -15 5.22 1.08 0 -2 -15 5.74 1.06 0 -2 -15 4.23 1 0 -2 -15 4.75 1.17 0 -2 -16 20.84 2.02 0 -2 -16 22.46 2 0 -2 -16 21.63 1.8 0 -2 -16 22.56 1.96 0 -2 -16 21.2 1.92 0 -2 -17 24.14 1.82 0 -2 -17 26.45 1.74 0 -2 -17 25.47 1.9 0 -2 -17 22.24 1.73 0 -2 -18 0.34 0.3 0 -2 -18 0.61 0.38 0 3 -19 0.45 0.38 0 3 -18 0.72 0.48 0 3 -18 0.34 0.33 0 3 -18 0.34 0.57 0 3 -17 7.33 1.06 0 3 -17 7.25 1.19 0 3 -17 5.94 1.1 0 3 -17 7.37 1.12 0 3 -17 6.37 1.2 0 3 -16 13.61 1.53 0 3 -16 14.87 1.65 0 3 -16 11.67 1.61 0 3 -16 14.8 1.73 0 3 -16 15.03 1.84 0 3 -15 24.84 2.16 0 3 -15 23.86 2.36 0 3 -15 28.38 2.34 0 3 -15 27.33 2.48 0 3 -15 23.77 2.25 0 3 -15 27.23 2.54 0 3 -14 3.5 0.92 0 3 -14 3.45 0.82 0 3 -14 2.89 0.86 0 3 -14 2.34 0.75 0 3 -14 2.13 0.81 0 3 -14 3.06 0.9 0 3 -14 3.12 1.07 0 3 -13 214 7.12 0 3 -13 243.69 7.04 0 3 -13 206.92 7.53 0 3 -13 234.53 7.36 0 3 -13 217.21 7.87 0 3 -13 209.15 7.29 0 3 -13 229.12 8.08 0 3 -12 51.83 2.88 0 3 -11 57.66 2.89 0 3 -10 425.7 9.84 0 3 -9 673.46 13.66 0 3 -8 88.55 3.48 0 3 -8 87.12 3.65 0 3 -8 97.25 3.35 0 3 -7 0.7 0.4 0 3 -7 0.34 0.36 0 3 -7 1.64 0.55 0 3 -6 51.15 2.32 0 3 -6 53.47 2.07 0 -3 6 50.22 3.17 0 3 -6 51.48 2.34 0 3 -5 23.19 1.46 0 -3 5 23.92 2.06 0 -3 5 20.05 2.01 0 3 -5 23.99 1.41 0 3 -5 20.68 1.16 0 3 -4 116.5 3.42 0 -3 4 107.81 4.58 0 3 -4 117.85 3.2 0 3 -4 109.53 2.81 0 -3 4 121.34 4.67 0 -3 3 21.01 1.77 0 -3 3 19.43 1.18 0 3 -3 18.19 0.9 0 3 -3 21.58 1.09 0 -3 2 787.25 14.41 0 3 -2 620.35 11.12 0 -3 1 304.43 5.72 0 -3 1 270.64 7.35 0 -3 0 14.64 0.79 0 -3 -1 3.24 0.41 0 3 1 3.39 0.64 0 -3 -1 2.63 0.4 0 -3 -2 145.81 3.76 0 -3 -2 151.62 3.87 0 3 2 153.21 4.37 0 -3 -2 153.8 4.47 0 -3 -3 113.56 3.39 0 -3 -3 116.74 3.46 0 -3 -3 121.6 3.68 0 -3 -4 125.36 3.88 0 -3 -4 127.56 4.03 0 -3 -5 87.16 3.31 0 -3 -6 53.45 2.29 0 -3 -6 55.75 2.74 0 -3 -7 116.45 4.43 0 3 8 3.99 0.73 0 -3 -8 5.12 0.95 0 -3 -9 141.03 5.5 0 -3 -10 36.04 2.75 0 -3 -11 79 4.18 0 -3 -11 76.36 3.95 0 -3 -11 82.29 4.2 0 -3 -11 82.36 4.41 0 -3 -12 179.29 6.51 0 -3 -12 186.68 7.21 0 -3 -12 180.53 6.79 0 -3 -12 178.44 7.03 0 -3 -12 178.9 6.69 0 -3 -12 166.53 6.52 0 -3 -13 85.6 4.28 0 -3 -13 81.16 4.43 0 -3 -13 80.28 4.58 0 -3 -13 80.14 4.31 0 -3 -13 76.5 4.19 0 -3 -14 7.86 1.31 0 -3 -14 7.23 1.34 0 -3 -14 8.91 1.52 0 -3 -14 6.29 1.26 0 -3 -14 7.06 1.2 0 -3 -15 4.35 0.94 0 -3 -15 5.08 1.16 0 -3 -15 6.24 1.28 0 -3 -15 5.47 1.12 0 -3 -15 6.02 1.05 0 -3 -16 0.92 0.53 0 -3 -16 4.72 1.12 0 -3 -16 3.96 0.9 0 -3 -16 2.17 0.62 0 -3 -16 2.67 0.68 0 -3 -17 -0.63 0.56 0 -3 -17 0.31 0.36 0 -3 -17 -0.68 0.59 0 4 -19 1.98 0.6 0 4 -19 2.66 0.53 0 4 -18 1.02 0.66 0 4 -18 0.03 0.39 0 4 -17 6.91 1.11 0 4 -17 3.91 0.93 0 4 -17 6.62 1.08 0 4 -17 6.2 1.13 0 4 -16 21.79 2.22 0 4 -16 22.93 2.01 0 4 -16 22.7 2.08 0 4 -16 24.28 2.34 0 4 -16 17.71 1.91 0 4 -15 2.25 0.94 0 4 -15 0.83 0.46 0 4 -15 1.19 0.55 0 4 -15 0.75 0.63 0 4 -14 0.41 0.55 0 4 -14 -0.25 0.61 0 4 -14 0.94 0.59 0 4 -14 -0.01 0.49 0 4 -14 0.91 0.77 0 4 -13 382.49 11.69 0 4 -13 425.56 10.15 0 4 -13 392.88 10.47 0 4 -13 368.29 10.81 0 4 -13 384.17 9.91 0 4 -13 358.55 10.35 0 4 -13 400.81 11.51 0 4 -12 48.67 3.5 0 4 -12 50.86 2.86 0 4 -12 48.04 2.97 0 4 -12 47.72 3.49 0 4 -12 44.95 2.73 0 4 -12 45.36 2.96 0 4 -12 53.42 3.57 0 4 -11 29.44 2.05 0 4 -10 64.19 2.99 0 4 -9 207.49 6.42 0 4 -9 201.03 6.55 0 4 -9 213.08 5.78 0 4 -8 2.88 0.72 0 4 -8 2.38 0.52 0 4 -8 1.71 0.65 0 4 -7 487.76 11 0 4 -7 484.3 10.89 0 4 -7 509.79 10.17 0 4 -6 14.13 1.31 0 4 -6 15.96 1.33 0 -4 6 11.87 1.26 0 4 -6 15.86 1.09 0 4 -5 135.5 4.21 0 4 -5 130.73 3.39 0 4 -5 130.82 3.83 0 4 -4 229.48 5.87 0 4 -4 219.64 4.86 0 -4 4 220.4 5.36 0 4 -4 231.48 5.36 0 -4 3 5.03 0.62 0 -4 3 2.82 0.77 0 4 -3 3.15 0.51 0 4 -3 3.25 0.46 0 -4 2 -0.11 0.43 0 -4 2 0.01 0.22 0 -4 1 13.82 0.84 0 -4 0 23.66 1.12 0 -4 0 26.53 1.24 0 -4 -1 423.08 8.48 0 -4 -1 423.58 8.4 0 -4 -2 248.88 5.81 0 -4 -2 240.49 5.76 0 -4 -2 250.83 7 0 -4 -3 409.15 8.89 0 -4 -3 412.86 8.9 0 -4 -4 29.09 1.81 0 -4 -4 30.79 1.85 0 -4 -5 31.02 2 0 -4 -6 2.18 0.68 0 -4 -7 24.07 2.02 0 4 8 16.99 1.66 0 -4 -8 18.16 1.86 0 4 9 2.07 0.73 0 -4 -9 2.66 0.86 0 -4 -10 93.26 4.49 0 -4 -10 93.23 4.46 0 -4 -10 96.68 4.84 0 -4 -11 0.47 0.49 0 -4 -11 0.61 0.41 0 -4 -11 -0.32 0.57 0 -4 -11 0.92 0.73 0 -4 -12 178.82 6.78 0 -4 -12 173.49 6.75 0 -4 -12 179.39 6.7 0 -4 -12 179.03 6.44 0 -4 -13 1.08 0.68 0 -4 -13 0.71 0.62 0 -4 -13 -0.33 0.91 0 -4 -13 0.55 0.55 0 -4 -13 0.55 0.51 0 -4 -14 2.35 0.65 0 -4 -14 2.63 0.8 0 -4 -14 3.44 1.04 0 -4 -14 4.04 1.04 0 -4 -14 3.19 0.88 0 -4 -15 3.58 0.75 0 -4 -15 3.92 1.04 0 -4 -15 4.65 1.04 0 -4 -15 1.96 0.63 0 -4 -15 3.4 0.79 0 -4 -16 6.91 0.93 0 -4 -16 4.3 0.82 0 -4 -16 4.89 0.84 0 -4 -16 4.51 0.74 0 -4 -16 7.69 1.19 0 -4 -17 6.35 0.79 0 -4 -17 7.07 0.87 0 5 -19 3.1 0.66 0 5 -18 0.2 0.47 0 5 -18 0.82 0.41 0 5 -18 0.06 0.39 0 5 -17 2.42 0.7 0 5 -17 2.23 0.76 0 5 -17 3.3 0.75 0 5 -17 3.37 0.73 0 5 -17 3.28 0.91 0 5 -16 13.13 1.65 0 5 -16 13.64 1.58 0 5 -16 10.11 1.41 0 5 -16 12.14 1.48 0 5 -16 11.65 1.65 0 5 -15 15.37 1.94 0 5 -15 15.76 1.72 0 5 -15 16.73 1.63 0 5 -15 17.1 2.06 0 5 -15 14.79 1.68 0 5 -15 17.6 1.98 0 5 -14 35.97 3.15 0 5 -14 36.03 2.86 0 5 -14 36.04 2.65 0 5 -14 34.45 2.45 0 5 -14 37.27 2.72 0 5 -14 37.15 3.1 0 5 -13 38.46 3.27 0 5 -13 41.5 2.61 0 5 -13 35.51 2.62 0 5 -13 34.06 2.81 0 5 -13 36.65 3.13 0 5 -13 37.8 2.6 0 5 -13 35.56 2.65 0 5 -13 35.36 3.02 0 5 -12 49.13 3.61 0 5 -12 51.01 2.9 0 5 -12 49.42 3.03 0 5 -12 48.17 3.55 0 5 -12 49.68 2.96 0 5 -12 48.64 3.48 0 5 -11 0.43 0.53 0 5 -10 4.98 0.94 0 5 -9 0.11 0.4 0 5 -9 1.02 0.61 0 5 -9 0.11 0.51 0 5 -8 0.15 0.4 0 5 -8 0.85 0.57 0 5 -8 0.79 0.53 0 5 -7 137.58 5 0 5 -7 138.89 4.75 0 5 -7 143.37 4.16 0 5 -6 54.56 2.88 0 5 -6 60.42 2.3 0 5 -6 55.92 2.65 0 5 -5 12.67 1.32 0 5 -5 14.27 1.05 0 5 -5 12.14 1.12 0 5 -4 5.9 0.86 0 5 -4 6.1 0.73 0 5 -3 8.61 0.84 0 -5 3 9.81 0.81 0 -5 2 264.31 5.78 0 -5 1 11.18 0.89 0 -5 0 642.78 12.27 0 -5 -1 671.98 13.13 0 -5 -1 673.65 12.92 0 -5 -2 404.56 8.89 0 -5 -2 398.85 8.75 0 -5 -3 55.64 2.62 0 -5 -3 53.36 2.52 0 -5 -4 30.28 2.03 0 -5 -4 32.85 2.07 0 -5 -5 7.05 1.08 0 -5 -6 2.34 0.73 0 5 7 4.82 0.99 0 -5 -7 5.72 1.11 0 5 8 341.84 9.71 0 -5 -8 365.77 10.18 0 5 9 -0.08 0.55 0 -5 -9 1.18 0.76 0 -5 -10 279.11 8.52 0 -5 -10 272.25 8.68 0 -5 -10 273.27 8.58 0 -5 -10 283.52 9.32 0 -5 -11 1.37 0.61 0 -5 -11 3.27 1.04 0 -5 -11 3.03 0.82 0 -5 -12 11.31 1.55 0 -5 -12 11.49 1.66 0 -5 -12 11.13 1.62 0 -5 -13 -0.42 0.96 0 -5 -13 -0.67 0.84 0 -5 -13 0.54 0.69 0 -5 -13 0.74 0.63 0 -5 -14 -0.11 0.63 0 -5 -14 -0.03 0.49 0 -5 -14 -0.13 0.65 0 -5 -14 0.09 0.48 0 -5 -15 -1.48 0.85 0 -5 -15 0.22 0.53 0 -5 -15 0.6 0.51 0 -5 -15 -0.16 0.48 0 -5 -15 0.42 0.47 0 -5 -16 -0.51 0.56 0 -5 -16 -0.82 0.46 0 -5 -16 0.09 0.32 0 6 -18 3.65 0.74 0 6 -18 2.06 0.6 0 6 -17 0.56 0.44 0 6 -17 -0.04 0.39 0 6 -17 0.28 0.49 0 6 -17 0.22 0.48 0 6 -16 10.66 1.45 0 6 -16 14.4 1.52 0 6 -16 13.04 1.6 0 6 -16 13.9 1.37 0 6 -16 14.48 1.74 0 6 -15 0.75 0.6 0 6 -15 0.85 0.47 0 6 -15 0.47 0.55 0 6 -15 1.2 0.68 0 6 -15 0.85 0.69 0 6 -14 55.9 3.96 0 6 -14 58.12 3.58 0 6 -14 59.16 3.33 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4.15 1.1 2 7 -9 3.14 0.81 2 7 -9 2.14 0.62 2 7 -9 2.16 0.93 2 7 -8 85.41 4.38 2 7 -8 75.03 4.12 2 7 -8 87.28 4.35 2 7 -8 80.81 3.87 2 7 -8 81.79 4.72 2 7 -8 82.59 3.94 2 7 -7 0.15 0.48 2 7 -7 0.74 0.77 2 7 -6 161.51 5.81 2 7 -6 144.88 6.27 2 7 -5 3.52 0.87 2 7 -5 2.9 0.88 2 7 -4 37.46 2.48 2 7 -4 31.11 2.64 2 7 -3 10.6 1.49 2 7 -2 25.65 2.28 2 7 -2 29.46 2.23 2 7 -1 24.45 2.11 2 7 -1 24 2.16 2 7 0 56.04 3.32 2 7 0 53.82 3.2 2 7 1 71.56 3.93 2 7 2 6.12 1.28 -2 -7 -3 1.06 0.63 2 7 3 0.08 0.59 -2 -7 -3 0.31 0.43 -2 -7 -4 270.51 9.1 -2 -7 -4 264.53 8.99 2 7 4 287.24 9.2 -2 -7 -5 0.74 0.58 -2 -7 -5 -0.82 0.86 2 7 5 0.18 0.5 -2 -7 -5 0.7 0.63 2 7 6 30.94 2.85 -2 -7 -6 33.68 2.98 -2 -7 -6 29.39 2.53 -2 -7 -6 34.6 2.97 -2 -7 -7 101.75 5.23 -2 -7 -7 101.28 4.89 -2 -7 -7 97.19 5.05 -2 -7 -8 7.24 1.44 -2 -7 -8 5.18 1.13 -2 -7 -8 5.42 1.02 -2 -7 -8 6.54 1.34 -2 -7 -9 72.79 3.99 -2 -7 -9 75.05 4.08 -2 -7 -9 80.69 4.02 -2 -7 -10 2.51 0.87 -2 -7 -10 1.19 0.49 -2 -7 -11 0.27 0.62 -2 -7 -11 -0.17 0.7 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8 -6 0.67 0.6 -4 -8 5 97.89 5.18 4 8 -5 94.41 4.85 4 8 -5 91.26 4.31 4 8 -4 36.43 2.89 -4 -8 4 39.84 3.27 4 8 -3 10.39 1.54 -4 -8 3 10.48 1.66 -4 -8 2 12.02 1.69 -4 -8 2 11.42 1.65 4 8 -2 12.38 1.59 -4 -8 2 13.48 1.93 -4 -8 1 0.23 0.59 -4 -8 1 1.37 0.91 -4 -8 1 0.11 0.54 -4 -8 0 30.69 2.84 -4 -8 0 29.35 2.75 4 8 0 29.47 2.81 -4 -8 -1 10.9 1.74 -4 -8 -1 9.79 1.59 -4 -8 -2 57.39 3.8 -4 -8 -2 64.25 4.07 -4 -8 -3 93.22 4.72 -4 -8 -3 94.54 5.02 -4 -8 -4 19.79 2.24 -4 -8 -5 5.63 1.23 -4 -8 -6 0.33 0.68 -4 -8 -7 1.65 0.67 -4 -8 -8 0.93 0.45 -4 -8 -8 0.03 0.4 4 8 9 0.27 0.45 4 9 -15 4.51 0.66 4 9 -14 1.8 0.57 4 9 -14 1.46 0.56 4 9 -14 0.79 0.4 4 9 -13 3.89 0.8 4 9 -13 4.89 1 4 9 -13 4.1 0.78 4 9 -12 4.12 0.88 4 9 -12 5.37 0.95 4 9 -11 0.58 0.5 4 9 -11 0.21 0.41 4 9 -11 -0.21 0.49 4 9 -10 0.27 0.51 4 9 -10 0.35 0.67 4 9 -10 -0.3 0.49 4 9 -9 29.77 2.66 4 9 -9 36.01 2.83 4 9 -9 30.81 2.34 4 9 -8 1.68 0.83 4 9 -8 1.32 0.73 4 9 -8 0.22 0.45 4 9 -7 -0.4 0.67 4 9 -7 0.48 0.4 -4 -9 7 0.45 0.62 4 9 -7 0.15 0.54 -4 -9 6 24.6 2.43 4 9 -6 25.37 2.42 4 9 -6 24.07 2.57 4 9 -5 0.96 0.82 -4 -9 5 0.33 0.55 4 9 -5 1.02 0.69 -4 -9 4 72.02 4.42 4 9 -4 71.11 4.02 4 9 -4 74.78 4.49 -4 -9 3 12.89 1.91 4 9 -3 9.79 1.41 4 9 -3 13.04 1.86 -4 -9 2 -1 0.85 -4 -9 2 0.57 0.61 -4 -9 2 0.67 0.6 4 9 -2 0.5 0.54 -4 -9 1 7.07 1.45 -4 -9 1 5.56 1.2 -4 -9 1 6.31 1.31 4 9 -1 5.12 1.2 -4 -9 0 0.45 0.72 -4 -9 0 0.69 0.61 4 9 0 1.01 0.61 -4 -9 0 1.45 0.7 -4 -9 -1 8.15 1.44 -4 -9 -1 6.48 1.35 -4 -9 -1 7.93 1.44 4 9 1 8.2 1.49 -4 -9 -2 84.12 4.35 -4 -9 -2 83.55 4.38 4 9 2 88.38 4.54 -4 -9 -2 84.39 4.5 -4 -9 -3 68.73 3.69 -4 -9 -3 74.87 4.05 4 9 3 69.41 3.96 -4 -9 -3 69.91 3.91 -4 -9 -4 0.29 0.55 4 9 4 0.2 0.81 -4 -9 -4 0.78 0.74 4 9 5 27.54 2.28 -4 -9 -5 25.25 2.09 4 9 6 19.35 1.81 -4 -9 -6 21.19 1.77 4 9 7 0.1 0.49 -4 -9 -7 -0.58 0.47 4 10 -13 8.89 0.93 4 10 -13 11.44 1.21 4 10 -12 0.11 0.32 4 10 -12 -0.33 0.41 4 10 -11 4.11 0.79 4 10 -11 4.59 0.86 4 10 -11 4.87 0.81 4 10 -10 3.87 0.86 4 10 -10 4.22 0.88 4 10 -10 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0.39 -12 6 9 0.75 0.42 -12 6 9 -0.27 0.49 12 -6 -9 -0.11 0.47 -12 6 8 9.88 1.32 12 -6 -8 9.77 1.41 12 -6 -8 9.8 1.26 -12 6 7 2.59 0.72 12 -6 -7 2.58 0.87 12 -6 -7 2.31 0.69 -12 6 6 1.21 0.51 12 -6 -6 -0.08 0.55 12 -6 -6 1.06 0.56 12 -6 -5 -0.65 0.51 12 -6 -5 1 0.72 12 -6 -5 0.14 0.51 12 -6 -4 16.65 1.75 12 -6 -4 16.41 1.72 12 -6 -4 20.03 1.94 12 -6 -3 19.73 1.95 12 -6 -3 17.53 1.75 12 -6 -2 18.31 1.89 12 -6 -2 18.42 1.71 12 -6 -1 29.39 2.3 12 -6 -1 28.21 2.05 12 -6 0 1.86 0.74 12 -6 1 11.08 1.34 -12 6 -2 -0.05 0.41 12 -6 2 0.36 0.48 12 -6 3 2.94 0.63 -12 6 -3 2.61 0.57 -12 6 -3 1.87 0.58 -12 6 -4 16.6 1.27 -12 6 -4 19.43 1.55 -12 6 -5 1.76 0.42 -12 6 -5 1.77 0.51 -12 5 12 0.01 0.29 12 -5 -12 0.08 0.31 -12 5 12 0.18 0.3 -12 5 11 11.09 1.18 -12 5 11 11.79 1.31 12 -5 -11 12.79 1.41 12 -5 -10 -0.02 0.31 -12 5 10 -0.2 0.38 -12 5 10 0.91 0.6 12 -5 -10 -0.2 0.49 12 -5 -9 34.6 2.21 -12 5 9 35.04 2.22 -12 5 9 34.7 2.45 12 -5 -9 34.17 2.57 -12 5 8 3.44 0.88 12 -5 -8 2.67 0.88 12 -5 -8 2.58 0.67 -12 5 7 56.02 3.2 12 -5 -7 54.85 3.41 12 -5 -7 56.7 3.21 12 -5 -7 60.06 3.25 -12 5 6 -0.63 0.58 12 -5 -6 -0.31 0.56 12 -5 -6 0.35 0.5 12 -5 -6 -0.55 0.63 -12 5 5 25.54 2.41 12 -5 -5 24.24 2.22 12 -5 -5 23.93 2.1 12 -5 -5 25.71 2.19 -12 5 4 8.31 1.37 12 -5 -4 7.11 1.18 12 -5 -4 11.11 1.51 12 -5 -4 9.12 1.33 -12 5 3 18.73 1.98 12 -5 -3 20.24 2.02 12 -5 -3 16.26 1.76 12 -5 -2 8.5 1.4 12 -5 -2 6.8 1.12 12 -5 -1 13.66 1.67 12 -5 -1 11.55 1.38 12 -5 0 1 0.68 12 -5 0 0.91 0.58 12 -5 1 8.13 1.2 12 -5 1 8.17 1.04 -12 5 -2 35.1 2.4 12 -5 2 35.57 2.3 -12 5 -3 4.24 0.83 12 -5 3 6.82 0.97 -12 5 -4 2.53 0.63 12 -5 4 3.56 0.65 -12 5 -5 3.31 0.55 -12 4 12 11.11 1.11 12 -4 -12 10.18 1.18 -12 4 12 9.95 1.12 -12 4 11 3.36 0.68 12 -4 -11 3.29 0.81 -12 4 11 2.25 0.62 -12 4 10 23.14 1.75 -12 4 10 22.79 1.9 12 -4 -10 21.31 1.97 12 -4 -9 13.14 1.49 -12 4 9 14.2 1.54 12 -4 -9 14.51 1.67 12 -4 -9 15.06 1.38 12 -4 -8 0.32 0.49 -12 4 8 -0.79 0.53 -12 4 8 0.36 0.54 12 -4 -8 0.25 0.51 12 -4 -8 -0.42 0.48 12 -4 -8 -0.53 0.65 12 -4 -7 90.32 4.14 -12 4 7 85.44 3.95 -12 4 7 94.59 4.6 12 -4 -7 93.07 4.58 12 -4 -7 93.02 4.25 12 -4 -7 97.04 4.12 -12 4 6 13.62 1.79 12 -4 -6 13 1.7 12 -4 -6 11.54 1.41 12 -4 -6 11.68 1.51 12 -4 -6 15.38 1.66 12 -4 -5 1.02 0.73 -12 4 5 0.55 0.64 12 -4 -5 0.12 0.46 12 -4 -5 0.82 0.69 -12 4 4 1.67 0.85 12 -4 -4 0.95 0.61 12 -4 -4 2.17 0.78 12 -4 -4 2.41 0.89 12 -4 -4 2.04 0.83 12 -4 -3 17.61 1.87 -12 4 3 19.42 2.03 12 -4 -3 22.81 2.1 12 -4 -3 18.75 1.92 12 -4 -2 0.12 0.47 -12 4 2 -0.13 0.5 12 -4 -2 -0.86 0.73 12 -4 -2 0.32 0.58 12 -4 -1 7.23 1.13 -12 4 1 7.14 1.12 12 -4 -1 7.61 1.24 12 -4 -1 8.53 1.25 12 -4 0 5.32 0.96 12 -4 0 4.64 0.96 12 -4 0 5.61 1 12 -4 1 2.38 0.59 12 -4 1 2.46 0.77 12 -4 1 4.06 0.82 -12 4 -2 2.33 0.66 12 -4 2 1.73 0.67 12 -4 2 3.79 0.76 -12 4 -3 2.23 0.57 12 -4 3 2.47 0.64 -12 4 -4 33.49 1.91 12 -4 4 29.75 1.79 -12 3 13 4.57 0.71 12 -3 -12 6.95 0.98 -12 3 12 6.14 0.9 12 -3 -11 0.09 0.4 -12 3 11 0.22 0.37 12 -3 -10 2.17 0.69 12 -3 -10 2.8 0.83 -12 3 10 3.22 0.78 12 -3 -9 3.5 0.81 -12 3 9 3.32 0.75 -12 3 9 2.8 0.75 12 -3 -9 4.29 0.98 12 -3 -8 0.05 0.43 -12 3 8 0.11 0.39 -12 3 8 0.54 0.51 12 -3 -8 0.71 0.48 -12 3 7 5.76 1.18 12 -3 -7 4.54 1 12 -3 -7 6.79 1.1 12 -3 -7 6.02 1.15 12 -3 -6 0.29 0.5 -12 3 6 -0.37 0.72 12 -3 -6 0.5 0.53 12 -3 -6 0.18 0.58 12 -3 -5 17.28 1.73 12 -3 -5 20.58 2.07 -12 3 5 21.01 2.18 12 -3 -5 21.8 1.94 12 -3 -5 22.35 2.04 12 -3 -4 3.13 0.88 -12 3 4 3.17 0.93 12 -3 -4 4.84 1.08 12 -3 -4 3.3 0.89 12 -3 -3 2.06 0.77 -12 3 3 3.04 0.92 12 -3 -3 0.74 0.65 12 -3 -3 1.88 0.8 12 -3 -2 0.05 0.54 -12 3 2 0.7 0.65 12 -3 -2 -0.28 0.73 12 -3 -2 0.58 0.69 12 -3 -1 4.56 0.94 -12 3 1 4.94 0.95 12 -3 -1 4.45 0.99 12 -3 0 11.97 1.4 12 -3 0 12.41 1.49 12 -3 1 11.49 1.27 -12 3 -1 13.15 1.39 12 -3 1 12.41 1.46 12 -3 2 3.93 0.69 -12 3 -2 3.58 0.69 12 -3 2 3.64 0.81 -12 3 -3 10.21 1.03 12 -3 3 8.8 1.07 12 -3 4 15.26 1.23 12 -2 -12 3.51 0.68 -12 2 12 3.78 0.68 12 -2 -11 2.12 0.6 12 -2 -11 2.48 0.67 -12 2 11 2.37 0.64 12 -2 -10 7.91 1.14 -12 2 10 8.36 1.09 12 -2 -10 9.48 1.31 -12 2 10 7.84 1.08 -12 2 9 5.93 0.92 -12 2 9 6.06 1.08 12 -2 -9 6.21 1.05 12 -2 -9 6.52 1.01 -12 2 8 0.25 0.34 12 -2 -8 0.77 0.43 -12 2 8 0.51 0.42 12 -2 -8 -0.19 0.54 12 -2 -7 1.1 0.59 -12 2 7 0.54 0.69 12 -2 -7 -0.02 0.48 12 -2 -6 0.03 0.65 12 -2 -6 0.18 0.56 -12 2 6 0.22 0.58 12 -2 -6 0.4 0.39 12 -2 -6 0.06 0.51 12 -2 -5 -0.37 0.72 12 -2 -5 0.24 0.45 -12 2 5 -0.23 0.59 12 -2 -5 0.04 0.46 12 -2 -5 -0.52 0.56 12 -2 -4 3.89 0.93 12 -2 -4 2.74 0.7 -12 2 4 4.45 1.08 12 -2 -4 4.19 0.91 12 -2 -4 5.65 1.13 12 -2 -3 4 0.9 12 -2 -3 3.83 0.84 -12 2 3 4.7 1.09 12 -2 -3 3.18 0.82 12 -2 -3 4.65 0.99 12 -2 -2 2.79 0.87 -12 2 2 2.08 0.76 12 -2 -2 0.14 0.64 12 -2 -1 5.74 1.07 -12 2 1 5.6 0.97 12 -2 -1 4.65 0.96 12 -2 0 16.37 1.62 12 -2 0 21.19 1.82 12 -2 1 1.43 0.53 12 -2 1 1.67 0.65 12 -2 2 11.82 1.16 12 -2 2 11.03 1.24 12 -2 3 0.22 0.41 12 -1 -11 -0.13 0.37 -12 1 11 -0.52 0.39 12 -1 -10 1.61 0.62 -12 1 10 0.81 0.37 -12 1 10 2.49 0.62 -12 1 9 20.17 1.78 12 -1 -9 21.2 1.85 12 -1 -9 18.41 1.54 12 -1 -8 3.31 0.83 -12 1 8 2.98 0.82 12 -1 -8 1.79 0.59 12 -1 -7 0.34 0.52 -12 1 7 0.77 0.58 12 -1 -7 -0.02 0.4 12 -1 -6 1.15 0.58 12 -1 -6 0.68 0.56 -12 1 6 0.77 0.55 12 -1 -6 0.74 0.57 12 -1 -5 -0.11 0.61 12 -1 -5 0.17 0.47 -12 1 5 -0.4 0.62 12 -1 -5 0.29 0.45 12 -1 -5 0.45 0.55 12 -1 -4 8.49 1.29 -12 1 4 9.74 1.39 12 -1 -4 9.53 1.3 12 -1 -4 11.03 1.3 12 -1 -4 10.8 1.38 12 -1 -3 7.09 1.17 -12 1 3 7.26 1.21 12 -1 -3 8.54 1.21 12 -1 -3 8.06 1.12 12 -1 -3 9.34 1.31 12 -1 -2 15.94 1.53 12 -1 -2 17.54 1.73 -12 1 2 14.77 1.6 12 -1 -2 15.2 1.53 12 -1 -1 0.09 0.45 -12 1 1 -0.3 0.37 12 -1 -1 -0.35 0.57 12 -1 0 1.29 0.62 12 -1 0 0.67 0.49 12 -1 1 6.87 0.98 12 -1 1 7.76 1.05 12 -1 2 -0.52 0.36 12 -1 2 -0.17 0.42 12 0 -11 26.38 1.76 12 0 -11 25.77 1.76 -12 0 10 1.36 0.49 12 0 -10 0.87 0.37 -12 0 9 11.91 1.31 12 0 -9 10.38 1.28 12 0 -8 0.06 0.39 -12 0 8 -0.32 0.36 12 0 -8 -0.45 0.4 12 0 -7 0.34 0.47 -12 0 7 -0.15 0.48 12 0 -7 -0.15 0.46 12 0 -6 2.26 0.69 12 0 -6 3.04 0.72 -12 0 6 2.21 0.73 12 0 -6 3.11 0.71 12 0 -5 -0.9 0.66 12 0 -5 0 0.48 -12 0 5 -0.1 0.49 12 0 -5 -0.16 0.39 12 0 -4 -0.08 0.48 12 0 -4 0.54 0.52 -12 0 4 0.29 0.43 12 0 -4 0.46 0.53 12 0 -3 1.76 0.68 12 0 -3 2.02 0.65 -12 0 3 0.66 0.44 12 0 -3 0.87 0.44 12 0 -2 6.28 1 -12 0 2 6.76 1 12 0 -2 6.48 0.96 12 0 -2 5.66 0.85 12 0 -1 0.79 0.51 -12 0 1 -0.46 0.35 12 0 -1 0.01 0.36 12 0 -1 -0.72 0.55 12 0 0 26.67 1.83 12 0 0 27.42 1.8 12 0 1 14.37 1.25 12 0 1 13.57 1.2 12 1 -10 0.87 0.38 -12 -1 9 9.08 1.02 12 1 -9 8.79 1.05 -12 -1 8 22.55 1.74 12 1 -8 21.45 1.7 12 1 -7 2.74 0.74 -12 -1 7 2.45 0.69 12 1 -6 -0.38 0.49 12 1 -6 -0.18 0.43 -12 -1 6 0.22 0.38 12 1 -6 0.36 0.31 12 1 -5 1.48 0.49 12 1 -5 2.27 0.64 -12 -1 5 3.07 0.72 12 1 -5 2.85 0.61 12 1 -4 4.09 0.8 12 1 -4 3.76 0.79 -12 -1 4 2.94 0.72 12 1 -4 3.81 0.71 12 1 -3 1.91 0.6 -12 -1 3 1.4 0.53 12 1 -3 2.28 0.63 12 1 -3 3.21 0.67 12 1 -2 6.57 0.94 -12 -1 2 7.06 0.89 12 1 -2 5.89 0.85 12 1 -2 7.83 0.96 12 1 -1 10.37 1.08 -12 -2 7 18.11 1.42 12 2 -7 18.11 1.42 12 2 -6 0.44 0.38 -12 -2 6 0.75 0.41 12 2 -5 0.61 0.39 -12 -2 5 0.5 0.35 12 2 -4 0.13 0.32 -13 8 6 0.77 0.36 13 -8 -6 0.69 0.31 -13 8 5 6.32 0.86 13 -8 -5 5.63 0.79 -13 8 4 0.5 0.39 13 -8 -4 0.48 0.36 -13 8 3 4.15 0.68 13 -8 -3 3.42 0.65 13 -8 -2 10.21 1.03 -13 8 1 0.09 0.26 -13 7 8 1.92 0.49 -13 7 7 0.95 0.42 13 -7 -7 0.09 0.26 13 -7 -6 5.59 0.83 13 -7 -5 1.3 0.45 13 -7 -4 -0.39 0.47 13 -7 -3 2.08 0.6 -13 7 2 4.08 0.67 13 -7 -2 3.84 0.7 13 -7 -1 2.59 0.55 -13 7 0 3.99 0.72 13 -7 0 3.29 0.59 13 -6 -9 12.88 1.22 13 -6 -8 5.28 0.85 13 -6 -8 5.7 0.79 13 -6 -7 12.28 1.26 13 -6 -7 12.66 1.21 13 -6 -6 3.36 0.71 13 -6 -6 3.3 0.69 13 -6 -5 10.42 1.11 13 -6 -5 13.1 1.31 13 -6 -4 0.21 0.39 13 -6 -3 4.02 0.78 13 -6 -3 3.82 0.65 13 -6 -2 2.61 0.71 13 -6 -2 -0.28 0.37 13 -6 -1 1.76 0.52 -13 6 0 6.36 0.89 13 -6 0 6.83 0.88 -13 6 -1 -0.22 0.4 13 -5 -9 1.62 0.48 13 -5 -8 5.05 0.86 13 -5 -8 4.72 0.7 13 -5 -7 2.96 0.68 13 -5 -7 3.31 0.65 13 -5 -6 25.03 1.85 13 -5 -6 28.82 1.9 13 -5 -5 0.71 0.44 13 -5 -5 -0.17 0.43 13 -5 -5 -0.73 0.5 13 -5 -4 0.99 0.55 13 -5 -4 0.13 0.38 13 -5 -3 4.32 0.83 13 -5 -3 3.39 0.69 13 -5 -2 0.81 0.49 13 -5 -2 0.55 0.41 13 -5 -1 6.59 0.94 13 -5 -1 6.97 0.86 -13 5 0 11.88 1.18 13 -5 0 13.07 1.21 -13 5 -1 2.4 0.54 13 -5 1 3.14 0.6 13 -4 -9 3.47 0.69 13 -4 -8 8.65 1.09 13 -4 -7 0.99 0.49 13 -4 -7 0.49 0.34 13 -4 -6 8.97 1.1 13 -4 -6 8.75 1.08 13 -4 -6 9.77 1.07 13 -4 -5 6.02 0.89 13 -4 -5 6.97 0.95 13 -4 -5 6.65 0.96 13 -4 -4 2.46 0.63 13 -4 -4 1.92 0.56 13 -4 -3 4.17 0.77 13 -4 -3 4.89 0.83 13 -4 -2 0.73 0.42 13 -4 -2 0.76 0.46 13 -4 -1 2.48 0.62 13 -4 -1 1.92 0.52 -13 4 0 0.2 0.29 13 -4 0 0.42 0.47 13 -4 0 0.36 0.33 13 -3 -9 1.75 0.51 13 -3 -8 -1.23 0.48 13 -3 -8 -0.65 0.35 -13 3 7 14.24 1.43 13 -3 -7 13.55 1.38 13 -3 -7 13.58 1.22 13 -3 -7 13.65 1.28 -13 3 6 1.03 0.49 13 -3 -6 0.56 0.39 13 -3 -6 0.44 0.29 13 -3 -6 0.95 0.42 13 -3 -5 0.91 0.43 -13 3 5 0.06 0.36 13 -3 -5 -0.22 0.33 13 -3 -5 -0.18 0.46 -13 3 4 9.56 1.14 13 -3 -4 8.72 1.03 13 -3 -4 7.22 1 -13 3 3 1.88 0.57 13 -3 -3 2 0.54 13 -3 -3 2.11 0.62 13 -3 -2 9.15 1.05 13 -3 -2 7.24 0.95 13 -3 -1 21.65 1.55 13 -3 -1 18.1 1.38 13 -3 0 6.04 0.82 13 -2 -9 1 0.38 -13 2 8 2.89 0.61 13 -2 -8 2.42 0.61 -13 2 7 8.3 1.04 13 -2 -7 7.52 0.97 13 -2 -7 6.93 0.87 13 -2 -7 9 0.97 13 -2 -6 1.51 0.5 -13 2 6 1.57 0.55 13 -2 -6 0.32 0.29 13 -2 -6 1.52 0.45 13 -2 -5 1.67 0.5 -13 2 5 2 0.59 13 -2 -5 1.8 0.52 -13 2 4 0.24 0.32 13 -2 -4 0.23 0.25 13 -2 -4 0.71 0.39 13 -2 -3 47.92 2.43 -13 2 3 48.31 2.4 13 -2 -3 49.92 2.31 13 -2 -3 49.77 2.4 13 -2 -2 5.79 0.81 13 -2 -2 6.82 0.85 13 -2 -2 6.86 0.88 13 -2 -1 52.93 2.32 -13 1 7 0.43 0.32 -13 1 6 0.56 0.37 13 -1 -5 9.42 0.95 -13 1 5 10.58 1.11 13 -1 -4 2.48 0.52 13 -1 -3 8.92 0.94 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 C003 O001 C007 120.10(16) . . ? C00D O002 C00I 121.34(16) . . ? O001 C003 C006 115.67(19) . . ? O001 C003 C00T 122.72(19) . . ? C006 C003 C00T 121.6(2) . . ? C009 C004 C008 109.02(18) . . ? C00K C004 C008 131.38(19) . . ? C00K C004 C009 119.5(2) . . ? C00D C005 C00A 115.84(19) . . ? C00D C005 C00G 118.0(2) . . ? C00G C005 C00A 126.11(19) . . ? C003 C006 C00F 119.56(19) . . ? C003 C006 C00N 118.7(2) . . ? C00N C006 C00F 121.7(2) . . ? O001 C007 C009 118.97(18) . . ? C00A C007 O001 129.0(2) . . ? C00A C007 C009 111.94(18) . . ? C004 C008 C00A 102.88(16) . . ? C004 C008 C00H 107.66(17) . . ? C004 C008 C00I 114.39(17) . . ? C00A C008 C00H 112.67(17) . . ? C00A C008 C00I 108.09(16) . . ? C00H C008 C00I 110.99(17) . . ? C004 C009 C007 107.82(18) . . ? C00R C009 C004 121.9(2) . . ? C00R C009 C007 130.3(2) . . ? C005 C00A C008 116.44(17) . . ? C007 C00A C005 134.77(19) . . ? C007 C00A C008 108.32(18) . . ? C00L C00B C00E 121.6(2) . . ? C00L C00B C00W 119.0(2) . . ? C00W C00B C00E 119.3(2) . . ? C00P C00C C00L 120.6(2) . . ? C00P C00C C00Y 119.8(2) . . ? C00Y C00C C00L 119.3(2) . . ? O002 C00D C005 124.5(2) . . ? O002 C00D C00S 113.69(19) . . ? C005 C00D C00S 121.9(2) . . ? C00F C00E C00B 178.6(3) . . ? C00E C00F C006 178.4(2) . . ? C00M C00G C005 123.3(2) . . ? C00M C00G C00U 117.3(2) . . ? C00U C00G C005 119.3(2) . . ? C00O C00H C008 118.72(19) . . ? C00O C00H C012 123.6(2) . . ? C012 C00H C008 117.47(19) . . ? O002 C00I C008 108.56(17) . . ? O002 C00I C00Q 102.97(17) . . ? O002 C00I C00Z 107.39(18) . . ? C00Q C00I C008 112.30(18) . . ? C00Q C00I C00Z 111.34(19) . . ? C00Z C00I C008 113.57(18) . . ? C00O C00J C019 117.8(2) . . ? C00Q C00J C00O 119.5(2) . . ? C00Q C00J C019 122.7(2) . . ? C004 C00K H00K 120.4 . . ? C00V C00K C004 119.2(2) . . ? C00V C00K H00K 120.4 . . ? C00B C00L C00C 122.7(2) . . ? C01C C00L C00B 118.5(2) . . ? C01C C00L C00C 118.7(2) . . ? C00G C00M H00M 119.5 . . ? C00X C00M C00G 121.0(2) . . ? C00X C00M H00M 119.5 . . ? C011 C00N C006 119.6(2) . . ? C011 C00N C013 118.2(2) . . ? C013 C00N C006 122.2(2) . . ? C00H C00O C00J 122.9(2) . . ? C00H C00O H00O 118.6 . . ? C00J C00O H00O 118.6 . . ? C00C C00P C01E 121.1(3) . . ? C010 C00P C00C 119.1(3) . . ? C010 C00P C01E 119.8(3) . . ? C00I C00Q H00Q 119.3 . . ? C00J C00Q C00I 121.3(2) . . ? C00J C00Q H00Q 119.3 . . ? C009 C00R H00R 121.2 . . ? C009 C00R C016 117.7(2) . . ? C016 C00R H00R 121.2 . . ? C00D C00S H00S 120.0 . . ? C014 C00S C00D 120.0(2) . . ? C014 C00S H00S 120.0 . . ? C003 C00T H00T 120.1 . . ? C015 C00T C003 119.9(2) . . ? C015 C00T H00T 120.1 . . ? C014 C00U C00G 119.4(2) . . ? C014 C00U C018 121.3(2) . . ? C018 C00U C00G 119.3(2) . . ? C00K C00V H00V 119.5 . . ? C00K C00V C016 121.0(2) . . ? C016 C00V H00V 119.5 . . ? C00B C00W H00W 119.5 . . ? C01D C00W C00B 120.9(3) . . ? C01D C00W H00W 119.5 . . ? C00M C00X H00X 119.3 . . ? C00M C00X C01B 121.3(3) . . ? C01B C00X H00X 119.3 . . ? C00C C00Y C01G 121.6(2) . . ? C017 C00Y C00C 119.0(2) . . ? C017 C00Y C01G 119.4(2) . . ? C00I C00Z H00A 109.5 . . ? C00I C00Z H00B 109.5 . . ? C00I C00Z H00C 109.5 . . ? H00A C00Z H00B 109.5 . . ? H00A C00Z H00C 109.5 . . ? H00B C00Z H00C 109.5 . . ? C00P C010 H010 118.9 . . ? C01A C010 C00P 122.2(3) . . ? C01A C010 H010 118.9 . . ? C015 C011 C00N 118.8(2) . . ? C01F C011 C00N 119.5(3) . . ? C01F C011 C015 121.7(3) . . ? C00H C012 H01A 109.5 . . ? C00H C012 H01B 109.5 . . ? C00H C012 H01C 109.5 . . ? H01A C012 H01B 109.5 . . ? H01A C012 H01C 109.5 . . ? H01B C012 H01C 109.5 . . ? C00N C013 H013 119.8 . . ? C01J C013 C00N 120.3(3) . . ? C01J C013 H013 119.8 . . ? C00S C014 C00U 121.2(2) . . ? C00S C014 H014 119.4 . . ? C00U C014 H014 119.4 . . ? C00T C015 C011 121.5(2) . . ? C00T C015 H015 119.3 . . ? C011 C015 H015 119.3 . . ? C00R C016 C00V 120.8(2) . . ? C00R C016 H016 119.6 . . ? C00V C016 H016 119.6 . . ? C00Y C017 H017 119.2 . . ? C01A C017 C00Y 121.6(3) . . ? C01A C017 H017 119.2 . . ? C00U C018 H018 119.1 . . ? C01B C018 C00U 121.8(3) . . ? C01B C018 H018 119.1 . . ? C00J C019 H01D 109.5 . . ? C00J C019 H01E 109.5 . . ? C00J C019 H01F 109.5 . . ? H01D C019 H01E 109.5 . . ? H01D C019 H01F 109.5 . . ? H01E C019 H01F 109.5 . . ? C010 C01A C017 118.2(3) . . ? C010 C01A C01K 121.4(3) . . ? C017 C01A C01K 120.4(4) . . ? C00X C01B H01G 120.4 . . ? C018 C01B C00X 119.2(2) . . ? C018 C01B H01G 120.4 . . ? C00L C01C H01H 119.2 . . ? C01H C01C C00L 121.6(3) . . ? C01H C01C H01H 119.2 . . ? C00W C01D H01I 119.9 . . ? C01H C01D C00W 120.2(3) . . ? C01H C01D H01I 119.9 . . ? C00P C01E H01J 109.5 . . ? C00P C01E H01K 109.5 . . ? C00P C01E H01L 109.5 . . ? H01J C01E H01K 109.5 . . ? H01J C01E H01L 109.5 . . ? H01K C01E H01L 109.5 . . ? C011 C01F H01M 119.5 . . ? C01I C01F C011 121.0(3) . . ? C01I C01F H01M 119.5 . . ? C00Y C01G H01N 109.5 . . ? C00Y C01G H01O 109.5 . . ? C00Y C01G H01P 109.5 . . ? H01N C01G H01O 109.5 . . ? H01N C01G H01P 109.5 . . ? H01O C01G H01P 109.5 . . ? C01C C01H H01Q 120.2 . . ? C01D C01H C01C 119.6(3) . . ? C01D C01H H01Q 120.2 . . ? C01F C01I H01R 120.0 . . ? C01F C01I C01J 120.0(3) . . ? C01J C01I H01R 120.0 . . ? C013 C01J C01I 121.1(3) . . ? C013 C01J H01S 119.5 . . ? C01I C01J H01S 119.5 . . ? C01A C01K H01T 109.5 . . ? C01A C01K H01U 109.5 . . ? C01A C01K H01V 109.5 . . ? H01T C01K H01U 109.5 . . ? H01T C01K H01V 109.5 . . ? H01U C01K H01V 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O001 C003 1.374(3) . ? O001 C007 1.381(2) . ? O002 C00D 1.364(3) . ? O002 C00I 1.477(3) . ? C003 C006 1.388(3) . ? C003 C00T 1.398(3) . ? C004 C008 1.522(3) . ? C004 C009 1.398(3) . ? C004 C00K 1.382(3) . ? C005 C00A 1.457(3) . ? C005 C00D 1.388(3) . ? C005 C00G 1.438(3) . ? C006 C00F 1.425(3) . ? C006 C00N 1.425(3) . ? C007 C009 1.453(3) . ? C007 C00A 1.352(3) . ? C008 C00A 1.531(3) . ? C008 C00H 1.534(3) . ? C008 C00I 1.540(3) . ? C009 C00R 1.384(3) . ? C00B C00E 1.432(3) . ? C00B C00L 1.402(3) . ? C00B C00W 1.403(3) . ? C00C C00L 1.497(3) . ? C00C C00P 1.397(3) . ? C00C C00Y 1.398(3) . ? C00D C00S 1.412(3) . ? C00E C00F 1.202(3) . ? C00G C00M 1.421(3) . ? C00G C00U 1.422(3) . ? C00H C00O 1.339(3) . ? C00H C012 1.495(3) . ? C00I C00Q 1.503(3) . ? C00I C00Z 1.517(3) . ? C00J C00O 1.460(3) . ? C00J C00Q 1.331(3) . ? C00J C019 1.504(3) . ? C00K H00K 0.9300 . ? C00K C00V 1.378(3) . ? C00L C01C 1.390(3) . ? C00M H00M 0.9300 . ? C00M C00X 1.362(3) . ? C00N C011 1.415(3) . ? C00N C013 1.418(3) . ? C00O H00O 0.9300 . ? C00P C010 1.382(4) . ? C00P C01E 1.510(4) . ? C00Q H00Q 0.9300 . ? C00R H00R 0.9300 . ? C00R C016 1.388(4) . ? C00S H00S 0.9300 . ? C00S C014 1.350(4) . ? C00T H00T 0.9300 . ? C00T C015 1.354(4) . ? C00U C014 1.412(4) . ? C00U C018 1.414(3) . ? C00V H00V 0.9300 . ? C00V C016 1.391(4) . ? C00W H00W 0.9300 . ? C00W C01D 1.374(4) . ? C00X H00X 0.9300 . ? C00X C01B 1.399(4) . ? C00Y C017 1.390(4) . ? C00Y C01G 1.508(4) . ? C00Z H00A 0.9600 . ? C00Z H00B 0.9600 . ? C00Z H00C 0.9600 . ? C010 H010 0.9300 . ? C010 C01A 1.374(5) . ? C011 C015 1.414(4) . ? C011 C01F 1.412(4) . ? C012 H01A 0.9600 . ? C012 H01B 0.9600 . ? C012 H01C 0.9600 . ? C013 H013 0.9300 . ? C013 C01J 1.363(4) . ? C014 H014 0.9300 . ? C015 H015 0.9300 . ? C016 H016 0.9300 . ? C017 H017 0.9300 . ? C017 C01A 1.386(4) . ? C018 H018 0.9300 . ? C018 C01B 1.351(4) . ? C019 H01D 0.9600 . ? C019 H01E 0.9600 . ? C019 H01F 0.9600 . ? C01A C01K 1.521(4) . ? C01B H01G 0.9300 . ? C01C H01H 0.9300 . ? C01C C01H 1.385(4) . ? C01D H01I 0.9300 . ? C01D C01H 1.369(5) . ? C01E H01J 0.9600 . ? C01E H01K 0.9600 . ? C01E H01L 0.9600 . ? C01F H01M 0.9300 . ? C01F C01I 1.347(5) . ? C01G H01N 0.9600 . ? C01G H01O 0.9600 . ? C01G H01P 0.9600 . ? C01H H01Q 0.9300 . ? C01I H01R 0.9300 . ? C01I C01J 1.402(5) . ? C01J H01S 0.9300 . ? C01K H01T 0.9600 . ? C01K H01U 0.9600 . ? C01K H01V 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O001 C003 C006 C00F 0.6(3) . . . . ? O001 C003 C006 C00N 178.14(19) . . . . ? O001 C003 C00T C015 -178.2(2) . . . . ? O001 C007 C009 C004 177.67(18) . . . . ? O001 C007 C009 C00R -2.3(3) . . . . ? O001 C007 C00A C005 11.9(4) . . . . ? O001 C007 C00A C008 -176.59(19) . . . . ? O002 C00D C00S C014 -178.9(2) . . . . ? O002 C00I C00Q C00J -86.3(2) . . . . ? C003 O001 C007 C009 101.4(2) . . . . ? C003 O001 C007 C00A -83.0(3) . . . . ? C003 C006 C00N C011 0.9(3) . . . . ? C003 C006 C00N C013 -179.3(2) . . . . ? C003 C00T C015 C011 -0.5(4) . . . . ? C004 C008 C00A C005 173.13(17) . . . . ? C004 C008 C00A C007 -0.1(2) . . . . ? C004 C008 C00H C00O -94.1(2) . . . . ? C004 C008 C00H C012 80.5(2) . . . . ? C004 C008 C00I O002 -167.57(16) . . . . ? C004 C008 C00I C00Q 79.2(2) . . . . ? C004 C008 C00I C00Z -48.2(3) . . . . ? C004 C009 C00R C016 -0.4(3) . . . . ? C004 C00K C00V C016 0.8(4) . . . . ? C005 C00D C00S C014 1.1(4) . . . . ? C005 C00G C00M C00X 179.0(2) . . . . ? C005 C00G C00U C014 3.1(3) . . . . ? C005 C00G C00U C018 -178.6(2) . . . . ? C006 C003 C00T C015 -1.0(4) . . . . ? C006 C00N C011 C015 -2.3(4) . . . . ? C006 C00N C011 C01F 178.9(3) . . . . ? C006 C00N C013 C01J -178.8(3) . . . . ? C007 O001 C003 C006 172.26(19) . . . . ? C007 O001 C003 C00T -10.4(3) . . . . ? C007 C009 C00R C016 179.6(2) . . . . ? C008 C004 C009 C007 -1.4(2) . . . . ? C008 C004 C009 C00R 178.6(2) . . . . ? C008 C004 C00K C00V -178.0(2) . . . . ? C008 C00H C00O C00J -4.4(3) . . . . ? C008 C00I C00Q C00J 30.3(3) . . . . ? C009 C004 C008 C00A 0.9(2) . . . . ? C009 C004 C008 C00H -118.26(19) . . . . ? C009 C004 C008 C00I 117.89(19) . . . . ? C009 C004 C00K C00V -1.8(3) . . . . ? C009 C007 C00A C005 -172.2(2) . . . . ? C009 C007 C00A C008 -0.7(2) . . . . ? C009 C00R C016 C00V -0.7(4) . . . . ? C00A C005 C00D O002 1.5(3) . . . . ? C00A C005 C00D C00S -178.5(2) . . . . ? C00A C005 C00G C00M -6.2(3) . . . . ? C00A C005 C00G C00U 176.6(2) . . . . ? C00A C007 C009 C004 1.3(2) . . . . ? C00A C007 C009 C00R -178.6(2) . . . . ? C00A C008 C00H C00O 153.1(2) . . . . ? C00A C008 C00H C012 -32.3(3) . . . . ? C00A C008 C00I O002 -53.6(2) . . . . ? C00A C008 C00I C00Q -166.83(18) . . . . ? C00A C008 C00I C00Z 65.7(2) . . . . ? C00B C00L C01C C01H -1.4(4) . . . . ? C00B C00W C01D C01H -1.3(5) . . . . ? C00C C00L C01C C01H 176.4(3) . . . . ? C00C C00P C010 C01A -0.9(4) . . . . ? C00C C00Y C017 C01A -1.4(4) . . . . ? C00D O002 C00I C008 35.0(3) . . . . ? C00D O002 C00I C00Q 154.20(19) . . . . ? C00D O002 C00I C00Z -88.2(2) . . . . ? C00D C005 C00A C007 145.8(2) . . . . ? C00D C005 C00A C008 -25.1(3) . . . . ? C00D C005 C00G C00M 173.0(2) . . . . ? C00D C005 C00G C00U -4.2(3) . . . . ? C00D C00S C014 C00U -2.2(4) . . . . ? C00E C00B C00L C00C 4.6(3) . . . . ? C00E C00B C00L C01C -177.8(2) . . . . ? C00E C00B C00W C01D 179.1(3) . . . . ? C00F C006 C00N C011 178.4(2) . . . . ? C00F C006 C00N C013 -1.8(4) . . . . ? C00G C005 C00A C007 -34.9(4) . . . . ? C00G C005 C00A C008 154.2(2) . . . . ? C00G C005 C00D O002 -177.8(2) . . . . ? C00G C005 C00D C00S 2.1(3) . . . . ? C00G C00M C00X C01B 1.2(4) . . . . ? C00G C00U C014 C00S 0.1(4) . . . . ? C00G C00U C018 C01B -1.9(4) . . . . ? C00H C008 C00A C005 -71.2(2) . . . . ? C00H C008 C00A C007 115.5(2) . . . . ? C00H C008 C00I O002 70.4(2) . . . . ? C00H C008 C00I C00Q -42.8(2) . . . . ? C00H C008 C00I C00Z -170.25(19) . . . . ? C00I O002 C00D C005 -7.8(3) . . . . ? C00I O002 C00D C00S 172.24(19) . . . . ? C00I C008 C00A C005 51.8(2) . . . . ? C00I C008 C00A C007 -121.46(19) . . . . ? C00I C008 C00H C00O 31.8(3) . . . . ? C00I C008 C00H C012 -153.7(2) . . . . ? C00K C004 C008 C00A 177.4(2) . . . . ? C00K C004 C008 C00H 58.2(3) . . . . ? C00K C004 C008 C00I -65.6(3) . . . . ? C00K C004 C009 C007 -178.34(19) . . . . ? C00K C004 C009 C00R 1.7(3) . . . . ? C00K C00V C016 C00R 0.5(4) . . . . ? C00L C00B C00W C01D -0.8(4) . . . . ? C00L C00C C00P C010 -171.7(2) . . . . ? C00L C00C C00P C01E 8.7(3) . . . . ? C00L C00C C00Y C017 172.9(2) . . . . ? C00L C00C C00Y C01G -5.6(4) . . . . ? C00L C01C C01H C01D -0.7(5) . . . . ? C00M C00G C00U C014 -174.3(2) . . . . ? C00M C00G C00U C018 4.0(3) . . . . ? C00M C00X C01B C018 1.2(4) . . . . ? C00N C011 C015 C00T 2.1(4) . . . . ? C00N C011 C01F C01I -0.3(5) . . . . ? C00N C013 C01J C01I 0.0(6) . . . . ? C00O C00J C00Q C00I -2.3(3) . . . . ? C00P C00C C00L C00B -109.2(3) . . . . ? C00P C00C C00L C01C 73.1(3) . . . . ? C00P C00C C00Y C017 -1.1(4) . . . . ? C00P C00C C00Y C01G -179.6(3) . . . . ? C00P C010 C01A C017 -1.5(4) . . . . ? C00P C010 C01A C01K 178.5(3) . . . . ? C00Q C00J C00O C00H -12.1(4) . . . . ? C00T C003 C006 C00F -176.7(2) . . . . ? C00T C003 C006 C00N 0.8(3) . . . . ? C00U C00G C00M C00X -3.7(3) . . . . ? C00U C018 C01B C00X -0.8(5) . . . . ? C00W C00B C00L C00C -175.5(2) . . . . ? C00W C00B C00L C01C 2.1(4) . . . . ? C00W C01D C01H C01C 2.0(6) . . . . ? C00Y C00C C00L C00B 76.8(3) . . . . ? C00Y C00C C00L C01C -100.9(3) . . . . ? C00Y C00C C00P C010 2.2(3) . . . . ? C00Y C00C C00P C01E -177.4(2) . . . . ? C00Y C017 C01A C010 2.7(4) . . . . ? C00Y C017 C01A C01K -177.4(3) . . . . ? C00Z C00I C00Q C00J 158.9(2) . . . . ? C011 C00N C013 C01J 1.0(4) . . . . ? C011 C01F C01I C01J 1.3(6) . . . . ? C012 C00H C00O C00J -178.7(2) . . . . ? C013 C00N C011 C015 177.9(3) . . . . ? C013 C00N C011 C01F -0.9(4) . . . . ? C014 C00U C018 C01B 176.4(3) . . . . ? C015 C011 C01F C01I -179.0(3) . . . . ? C018 C00U C014 C00S -178.1(3) . . . . ? C019 C00J C00O C00H 168.9(2) . . . . ? C019 C00J C00Q C00I 176.6(2) . . . . ? C01E C00P C010 C01A 178.7(3) . . . . ? C01F C011 C015 C00T -179.2(3) . . . . ? C01F C01I C01J C013 -1.2(6) . . . . ? C01G C00Y C017 C01A 177.1(3) . . . . ?