#------------------------------------------------------------------------------ #$Date: 2024-07-05 18:34:17 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248390.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_7248390 loop_ _publ_author_name 'Sehlangia, Suman' 'Dogra, Surbhi' 'Mondal, Prosenjit' 'Pradeep, Chullikkattil P.' _publ_section_title ; New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties ; _journal_issue 18 _journal_name_full CrystEngComm _journal_page_first 2361 _journal_page_last 2372 _journal_paper_doi 10.1039/D4CE00105B _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C37 H28 N2 O3 S' _chemical_formula_sum 'C37 H28 N2 O3 S' _chemical_formula_weight 580.712 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary direct _audit_creation_date 2021-04-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2024-01-16 deposited with the CCDC. 2024-04-05 downloaded from the CCDC. ; _cell_angle_alpha 103.279(5) _cell_angle_beta 103.085(5) _cell_angle_gamma 96.474(5) _cell_formula_units_Z 2 _cell_length_a 10.5913(7) _cell_length_b 11.8069(7) _cell_length_c 12.2854(7) _cell_measurement_reflns_used 3361 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 66.7430 _cell_measurement_theta_min 3.8970 _cell_volume 1434.23(16) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9974 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.9886 _diffrn_measured_fraction_theta_max 0.9886 _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 -14.00 58.00 1.00 1.00 -- 25.57 70.00 -52.00 72 2 \w 8.00 109.00 1.00 1.00 -- 25.57 77.00 30.00 101 3 \w 89.00 132.00 1.00 2.00 -- 66.78 61.00 60.00 43 4 \w 108.00 146.00 1.00 2.00 -- 66.78 111.00 120.00 38 5 \w 98.00 178.00 1.00 7.50 -- 108.00 138.00 90.00 80 6 \w 76.00 149.00 1.00 2.00 -- 66.78 77.00 90.00 73 7 \w 116.00 176.00 1.00 7.50 -- 108.00 -11.00 120.00 60 8 \w 115.00 177.00 1.00 7.50 -- 108.00 -21.00 0.00 62 9 \w 99.00 153.00 1.00 7.50 -- 108.00 -43.00 120.00 54 10 \w 87.00 113.00 1.00 7.50 -- 108.00-104.00 120.00 26 11 \w 72.00 143.00 1.00 7.50 -- 108.00 -89.00 30.00 71 12 \w 57.00 97.00 1.00 1.00 -- 25.57-178.00 -60.00 40 13 \w 14.00 114.00 1.00 2.00 -- 66.78-111.00 -60.00 100 14 \w 59.00 136.00 1.00 7.50 -- 108.00 -83.00-172.70 77 15 \w 57.00 105.00 1.00 7.50 -- 108.00 -98.00-173.17 48 16 \w 31.00 146.00 1.00 7.50 -- 108.00 -54.00-180.00 115 17 \w 68.00 128.00 1.00 7.50 -- 108.00 43.00 30.00 60 18 \w 55.00 102.00 1.00 1.00 -- 25.57 57.00 150.00 47 19 \w 41.00 80.00 1.00 2.00 -- 66.78 61.00 60.00 39 20 \w 32.00 72.00 1.00 2.00 -- 66.78 77.00 90.00 40 21 \w 32.00 142.00 1.00 2.00 -- 66.78 61.00 150.00 110 22 \w 57.00 150.00 1.00 2.00 -- 66.78 178.00 -30.00 93 23 \w 34.00 144.00 1.00 2.00 -- 66.78 45.00-150.00 110 24 \w 33.00 143.00 1.00 7.50 -- 108.00 -54.00 0.00 110 25 \w 47.00 73.00 1.00 7.50 -- 108.00-104.00 120.00 26 26 \w 27.00 113.00 1.00 7.50 -- 108.00-104.00 30.00 86 27 \w 31.00 65.00 1.00 7.50 -- 108.00 -89.00 30.00 34 28 \w 31.00 77.00 1.00 7.50 -- 108.00 -43.00 120.00 46 29 \w 32.00 106.00 1.00 7.50 -- 108.00 -11.00 120.00 74 30 \w 23.00 107.00 1.00 7.50 -- 108.00 -21.00 0.00 84 31 \w 27.00 52.00 1.00 7.50 -- 108.00 -83.00-172.70 25 32 \w 9.00 52.00 1.00 1.00 -- 25.57 57.00 150.00 43 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1115610000 _diffrn_orient_matrix_UB_12 -0.0615406000 _diffrn_orient_matrix_UB_13 0.0501539000 _diffrn_orient_matrix_UB_21 0.0659143000 _diffrn_orient_matrix_UB_22 0.1161139000 _diffrn_orient_matrix_UB_23 0.0928552000 _diffrn_orient_matrix_UB_31 -0.0787682000 _diffrn_orient_matrix_UB_32 -0.0355419000 _diffrn_orient_matrix_UB_33 0.0817032000 _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 0.0327 _diffrn_reflns_Laue_measured_fraction_full 0.9886 _diffrn_reflns_Laue_measured_fraction_max 0.9886 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 8716 _diffrn_reflns_point_group_measured_fraction_full 0.9886 _diffrn_reflns_point_group_measured_fraction_max 0.9886 _diffrn_reflns_theta_full 66.8459 _diffrn_reflns_theta_max 66.85 _diffrn_reflns_theta_min 3.91 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.335 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.670 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 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_density_diffrn 1.345 _exptl_crystal_description monoclinic _exptl_crystal_F_000 610.468 _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.2341 _refine_diff_density_min -0.3936 _refine_diff_density_rms 0.0509 _refine_ls_d_res_high 0.8385 _refine_ls_d_res_low 11.3164 _refine_ls_goodness_of_fit_ref 1.0575 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 52 _refine_ls_number_parameters 390 _refine_ls_number_reflns 5036 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0575 _refine_ls_R_factor_all 0.0520 _refine_ls_R_factor_gt 0.0415 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.2048P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1079 _refine_ls_wR_factor_ref 0.1172 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 12 _reflns_limit_h_min -12 _reflns_limit_k_max 13 _reflns_limit_k_min -14 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 4152 _reflns_number_total 5036 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL sy_278_rt_cu_a.res in P-1 REM Old TITL SY_278_Rt_Cu in P-1 #2 REM SHELXT solution in P-1 REM R1 0.142, Rweak 0.006, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C29 N2 O1 S1 CELL 1.54184 10.591252 11.806924 12.285379 103.2792 103.0851 96.4736 ZERR 2 0.000696 0.000741 0.000721 0.0053 0.0053 0.0053 LATT 1 SFAC C H N O S UNIT 74 56 4 6 2 L.S. 4 PLAN 5 CONF BOND $H LIST 6 MORE -1 fmap 2 ACTA WGHT 0.056734 0.20482 FVAR 4.926856 REM REM REM S1 5 0.81229 0.20685 0.51998 11.00000 0.03912 0.05680 0.05180 = 0.01547 0.00325 0.00986 O1 4 0.69617 0.11361 0.52874 11.00000 0.04594 0.04561 0.04587 = 0.00945 0.00602 0.00979 N1 3 0.44145 0.15355 0.47402 11.00000 0.04157 0.04021 0.03423 = 0.00884 0.00604 0.00651 O3 4 0.89346 0.26440 0.63352 11.00000 0.05195 0.07500 0.06174 = 0.02130 -0.01161 -0.00336 O2 4 0.86818 0.13892 0.43748 11.00000 0.05289 0.07890 0.07597 = 0.02309 0.02346 0.02973 N2 3 0.44222 0.43694 0.15835 11.00000 0.04886 0.06209 0.06347 = 0.02918 0.00905 0.00951 C12 1 0.08691 0.20163 0.16758 11.00000 0.03190 0.04884 0.03988 = 0.01293 0.00348 0.00125 C25 1 0.11398 0.14317 0.06325 11.00000 0.03286 0.05024 0.03894 = 0.01149 0.00392 -0.00130 C9 1 0.49810 0.15475 0.58541 11.00000 0.04881 0.03451 0.03452 = 0.00931 0.00584 0.00651 C30 1 0.58946 0.37185 0.30821 11.00000 0.04188 0.04359 0.04517 = 0.01121 0.01297 0.00665 C11 1 0.13818 0.17421 0.27898 11.00000 0.04142 0.04878 0.03919 = 0.01244 0.00847 0.00494 AFIX 43 H11 2 0.07716 0.15775 0.31949 11.00000 -1.20000 AFIX 0 C10 1 0.26275 0.17074 0.32704 11.00000 0.04097 0.04889 0.03663 = 0.01180 0.00830 0.00731 AFIX 43 H10 2 0.32175 0.17383 0.28164 11.00000 -1.20000 AFIX 0 C8 1 0.63157 0.14178 0.61794 11.00000 0.04975 0.03835 0.03860 = 0.00969 0.00380 0.00678 C35 1 0.64456 0.27926 0.34833 11.00000 0.03810 0.04372 0.04203 = 0.00748 0.01126 0.00659 C13 1 0.00912 0.29163 0.16791 11.00000 0.03183 0.05133 0.04662 = 0.01359 0.00499 0.00249 C1 1 0.31555 0.16241 0.44589 11.00000 0.04256 0.04084 0.03703 = 0.01101 0.00885 0.00761 C31 1 0.50014 0.34461 0.19432 11.00000 0.03908 0.05445 0.04773 = 0.02001 0.01205 0.00520 C20 1 0.06625 0.17980 -0.04056 11.00000 0.03801 0.06000 0.04117 = 0.01621 0.00549 -0.00164 C24 1 0.18252 0.04531 0.05398 11.00000 0.04261 0.04953 0.04400 = 0.01002 0.00582 0.00099 AFIX 43 H24 2 0.21288 0.01879 0.11921 11.00000 -1.20000 AFIX 0 C4 1 0.42979 0.16898 0.67318 11.00000 0.06181 0.04551 0.03680 = 0.01415 0.01179 0.01092 C33 1 0.53383 0.14237 0.16484 11.00000 0.05354 0.04925 0.04529 = 0.00086 0.01350 0.00435 AFIX 43 H33 2 0.51683 0.06669 0.11536 11.00000 -1.20000 AFIX 0 C34 1 0.61246 0.16293 0.27404 11.00000 0.04781 0.04272 0.05076 = 0.00730 0.01169 0.01028 AFIX 43 H34 2 0.64497 0.10112 0.29982 11.00000 -1.20000 AFIX 0 C18 1 -0.03612 0.32771 0.06401 11.00000 0.03781 0.05851 0.05295 = 0.01997 0.00367 0.00695 C26 1 0.73103 0.31095 0.46220 11.00000 0.04178 0.04678 0.04657 = 0.01256 0.00970 0.00679 C2 1 0.23747 0.17085 0.52677 11.00000 0.04750 0.06378 0.04705 = 0.02181 0.01611 0.01521 AFIX 43 H2 2 0.14804 0.17267 0.50317 11.00000 -1.20000 AFIX 0 C32 1 0.47780 0.23194 0.12488 11.00000 0.04788 0.06144 0.03945 = 0.01223 0.00769 -0.00038 AFIX 43 H32 2 0.42439 0.21448 0.04972 11.00000 -1.20000 AFIX 0 C19 1 -0.00554 0.27135 -0.03698 11.00000 0.04501 0.06889 0.04670 = 0.02520 0.00153 0.00554 AFIX 43 H19 2 -0.03399 0.29571 -0.10388 11.00000 -1.20000 AFIX 0 C7 1 0.69497 0.14580 0.72899 11.00000 0.05814 0.05767 0.04742 = 0.01864 -0.00203 0.01019 AFIX 43 H7 2 0.78233 0.13554 0.74736 11.00000 -1.20000 AFIX 0 C14 1 -0.02352 0.35328 0.26979 11.00000 0.04479 0.06559 0.05023 = 0.01442 0.00837 0.01106 AFIX 43 H14 2 0.00394 0.33169 0.33842 11.00000 -1.20000 AFIX 0 C3 1 0.29527 0.17621 0.63883 11.00000 0.06450 0.06414 0.04495 = 0.02084 0.02474 0.01762 AFIX 43 H3 2 0.24599 0.18468 0.69306 11.00000 -1.20000 AFIX 0 C23 1 0.20414 -0.00971 -0.04847 11.00000 0.04790 0.05600 0.05220 = 0.00542 0.01238 0.00324 AFIX 43 H23 2 0.24879 -0.07337 -0.05232 11.00000 -1.20000 AFIX 0 C5 1 0.49717 0.17526 0.78850 11.00000 0.08470 0.06651 0.03582 = 0.01751 0.01541 0.01575 AFIX 43 H5 2 0.45266 0.18602 0.84623 11.00000 -1.20000 AFIX 0 C27 1 0.76144 0.42442 0.53062 11.00000 0.05690 0.05312 0.04525 = 0.00328 0.00438 0.00348 AFIX 43 H27 2 0.81589 0.44173 0.60536 11.00000 -1.20000 AFIX 0 C21 1 0.09281 0.11966 -0.14549 11.00000 0.05036 0.07855 0.03934 = 0.01665 0.00860 0.00027 AFIX 43 H21 2 0.06360 0.14361 -0.21250 11.00000 -1.20000 AFIX 0 C22 1 0.15968 0.02848 -0.14930 11.00000 0.05504 0.07172 0.04535 = 0.00431 0.01610 -0.00134 AFIX 43 H22 2 0.17651 -0.00927 -0.21846 11.00000 -1.20000 AFIX 0 C29 1 0.62793 0.48901 0.37937 11.00000 0.05782 0.04279 0.06061 = 0.01090 0.01304 0.01127 AFIX 43 H29 2 0.59626 0.55005 0.35152 11.00000 -1.20000 AFIX 0 C6 1 0.62647 0.16565 0.81527 11.00000 0.07995 0.07154 0.03903 = 0.02176 -0.00078 0.01362 AFIX 43 H6 2 0.67032 0.17230 0.89175 11.00000 -1.20000 AFIX 0 C17 1 -0.10948 0.42210 0.06762 11.00000 0.06105 0.07808 0.07083 = 0.03184 0.00963 0.02722 AFIX 43 H17 2 -0.13902 0.44590 0.00056 11.00000 -1.20000 AFIX 0 C15 1 -0.09353 0.44236 0.26841 11.00000 0.05436 0.07656 0.06657 = 0.01225 0.01541 0.02224 AFIX 43 H15 2 -0.11324 0.48084 0.33594 11.00000 -1.20000 AFIX 0 C28 1 0.71026 0.51452 0.48772 11.00000 0.07384 0.04193 0.05925 = -0.00091 0.00990 0.00660 AFIX 43 H28 2 0.73260 0.59209 0.53343 11.00000 -1.20000 AFIX 0 C36 1 0.38464 0.41346 0.03406 11.00000 0.06526 0.08736 0.07271 = 0.04336 -0.00357 0.00042 AFIX 137 H36a 2 0.44725 0.38614 -0.00690 11.00000 -1.50000 H36b 2 0.30702 0.35404 0.01103 11.00000 -1.50000 H36c 2 0.36176 0.48473 0.01622 11.00000 -1.50000 AFIX 0 C16 1 -0.13688 0.47749 0.16622 11.00000 0.06959 0.08169 0.08545 = 0.02777 0.01771 0.03712 AFIX 43 H16 2 -0.18452 0.53905 0.16670 11.00000 -1.20000 AFIX 0 C37 1 0.35140 0.48485 0.22296 11.00000 0.06027 0.07600 0.10702 = 0.03711 0.02671 0.02753 AFIX 137 H37a 2 0.26714 0.43391 0.19415 11.00000 -1.50000 H37b 2 0.38547 0.48988 0.30361 11.00000 -1.50000 H37c 2 0.34196 0.56221 0.21355 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 0.75 0.25 0.475 11 0.05 0.23 Q2 1 0.78125 0.13889 0.4 11 0.05 0.22 Q3 1 0.09375 0.16667 0.025 11 0.05 0.19 Q4 1 0.65625 0.16667 0.675 11 0.05 0.19 Q5 1 0.625 0.33333 0.325 11 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0415 for 4152 Fo > 4sig(Fo) and 0.0520 for all 5036 data REM 390 parameters refined using 0 restraints REM Highest difference peak 0.2341, deepest hole -0.3936 REM Mean Shift 0.0000, Max Shift 0.0000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0520 REM R1_gt = 0.0415 REM wR_ref = 0.1172 REM GOOF = 1.0575 REM Shift_max = 0.0000 REM Shift_mean = 0.0000 REM Reflections_all = 5036 REM Reflections_gt = 4152 REM Parameters = 390 REM Hole = -0.3936 REM Peak = 0.2341 REM Flack = n/a ; _cod_data_source_file d4ce00105b2.cif _cod_data_source_block SY_278_Rt_Cu _cod_depositor_comments 'Adding full bibliography for 7248386--7248390.cif.' _cod_original_cell_volume 1434.23(17) _cod_database_code 7248390 _chemical_oxdiff_formula 'C74 H56 N4 O6 S2 ' _reflns_odcompleteness_completeness 98.42 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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: C11(H11), C10(H10), C24(H24), C33(H33), C34(H34), C2(H2), C32(H32), C19(H19), C7(H7), C14(H14), C3(H3), C23(H23), C5(H5), C27(H27), C21(H21), C22(H22), C29(H29), C6(H6), C17(H17), C15(H15), C28(H28), C16(H16) 2.b Idealised Me refined as rotating group: C36(H36a,H36b,H36c), C37(H37a,H37b,H37c) ; _iucr_refine_fcf_details ; data_SY_278_Rt_Cu_CCDC1 _computing_structure_refinement 'olex2.refine 1.3 (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,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 10.5913(7) _cell_length_b 11.8069(7) _cell_length_c 12.2854(7) _cell_angle_alpha 103.279(5) _cell_angle_beta 103.085(5) _cell_angle_gamma 96.474(5) _cell_volume 1434.23(17) 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 -12 -2 2 1.756 1.922 0.858 389.331 o -12 -2 3 5.886 7.800 0.961 181.579 o -12 -2 4 10.843 11.418 1.651 80.902 o -12 -2 5 22.727 22.418 2.167 39.632 o -12 -2 6 2.720 3.950 1.059 242.658 o -12 -1 1 3.778 3.977 1.046 225.525 o -12 -1 2 30.136 28.902 2.450 29.131 o -12 -1 3 2.252 2.106 0.662 480.542 o -12 -1 4 0.104 0.412 0.889 522.632 o -12 -1 5 12.218 13.151 1.216 95.616 o -12 -1 6 6.169 4.924 1.472 126.099 o -12 -1 7 0.018 -0.466 0.577 1297.590 o -12 0 1 9.100 11.414 1.709 82.764 o -12 0 2 4.022 4.219 0.834 274.291 o -12 0 3 0.029 -0.380 0.905 528.523 o -12 0 4 12.638 14.446 1.893 63.414 o -12 0 5 2.525 2.556 0.767 385.454 o -12 0 6 54.741 54.947 2.349 16.475 o -12 0 7 85.572 87.843 3.219 8.363 o -12 1 1 35.898 42.925 3.069 19.816 o -12 1 2 33.614 34.685 2.795 23.540 o -12 1 3 49.089 48.463 3.209 15.540 o -12 1 4 3.031 3.659 1.178 208.637 o -12 1 5 182.510 197.042 6.233 2.288 o -12 1 6 0.409 1.087 0.823 538.475 o -12 1 7 14.758 16.335 1.900 58.069 o -12 2 1 19.445 20.091 2.210 42.847 o -12 2 2 0.592 -0.161 0.657 849.194 o -12 2 3 2.688 2.956 0.659 423.473 o -12 2 4 1.392 2.556 0.849 397.328 o -12 2 5 39.204 40.774 2.963 19.780 o -12 2 6 56.204 55.642 3.339 13.297 o -12 2 7 1.695 2.594 0.980 314.921 o -12 3 1 70.324 78.923 2.304 11.590 o -12 3 2 49.977 51.046 1.914 19.666 o -12 3 3 46.104 45.070 1.779 22.570 o -12 3 4 0.341 0.889 0.725 686.977 o -12 3 5 79.724 82.505 2.283 10.198 o -12 3 6 31.125 36.444 2.645 25.270 o -12 4 1 0.106 -0.666 0.774 709.911 o -12 4 2 72.489 77.642 3.527 9.592 o -12 4 3 37.957 41.353 2.057 25.360 o -12 4 4 28.337 30.357 2.295 31.266 o -12 4 5 1.535 2.774 0.612 553.749 o -12 4 6 4.774 4.278 1.082 199.285 o -12 5 1 1.118 0.787 0.600 763.298 o -12 5 2 7.080 4.275 0.824 211.281 o -12 5 3 1.045 1.655 0.666 617.601 o -12 5 4 0.422 -0.241 0.539 1249.000 o -11 -5 3 12.329 12.574 1.574 78.894 o -11 -5 4 0.102 0.861 0.513 1293.080 o -11 -5 5 3.809 4.533 1.180 191.278 o -11 -5 6 0.701 0.933 0.825 516.525 o -11 -5 7 21.339 22.224 2.017 43.483 o -11 -4 1 0.599 0.618 0.788 582.731 o -11 -4 2 0.010 -0.237 0.548 1442.960 o -11 -4 3 8.077 8.514 1.368 115.342 o -11 -4 4 1.950 1.446 0.896 369.144 o -11 -4 5 0.184 0.130 0.928 486.340 o -11 -4 6 128.373 139.676 3.740 4.474 o -11 -4 7 3.619 1.939 0.691 383.566 o -11 -4 8 9.051 10.236 1.501 97.263 o -11 -3 1 2.466 1.883 1.111 253.396 o -11 -3 2 16.808 16.236 2.131 49.248 o -11 -3 3 0.465 0.973 0.700 700.562 o -11 -3 4 33.255 33.649 2.079 29.500 o -11 -3 5 0.131 -0.467 0.795 669.544 o -11 -3 6 61.596 60.705 2.698 13.627 o -11 -3 7 43.971 48.086 2.339 20.356 o -11 -3 8 4.997 7.012 0.965 198.115 o -11 -3 9 50.884 54.573 3.090 15.022 o -11 -2 1 11.343 10.155 1.878 70.707 o -11 -2 2 0.040 -0.649 0.764 738.295 o -11 -2 3 21.220 18.953 1.909 47.386 o -11 -2 4 58.708 56.194 2.784 14.320 o -11 -2 5 8.857 9.999 1.311 112.008 o -11 -2 6 0.041 -0.141 1.227 288.127 o -11 -2 7 10.005 9.375 1.603 89.096 o -11 -2 8 0.124 -0.398 0.537 1422.520 o -11 -2 9 45.039 39.254 2.011 23.077 o -11 -1 1 4.228 3.124 1.350 163.543 o -11 -1 2 24.793 24.463 2.831 28.944 o -11 -1 3 3.365 3.347 1.394 163.188 o -11 -1 4 7.105 7.971 1.765 90.531 o -11 -1 5 68.691 76.438 4.469 8.545 o -11 -1 6 43.789 49.296 2.844 18.029 o -11 -1 7 2.563 2.099 0.590 505.847 o -11 -1 8 12.948 10.914 1.161 100.107 o -11 -1 9 12.774 15.968 1.267 86.047 o -11 0 1 1.707 3.197 1.361 187.539 o -11 0 2 16.170 14.103 1.928 56.797 o -11 0 3 0.380 -0.014 0.758 694.454 o -11 0 4 4.132 3.364 0.896 264.418 o -11 0 5 3.938 3.578 1.404 155.342 o -11 0 6 84.809 88.565 4.899 6.646 o -11 0 7 3.878 2.661 0.662 366.172 o -11 0 8 19.272 18.592 1.450 60.669 o -11 0 9 9.886 11.407 1.080 119.431 o -11 1 1 109.051 106.071 3.800 5.868 o -11 1 2 0.901 0.115 0.618 847.278 o -11 1 3 10.121 8.848 0.883 141.788 o -11 1 4 78.343 79.737 2.735 9.977 o -11 1 5 93.764 92.335 3.723 7.135 o -11 1 6 0.337 0.504 1.229 273.237 o -11 1 7 9.592 11.489 1.959 69.400 o -11 1 8 3.442 1.975 1.074 243.718 o -11 1 9 4.614 4.612 0.777 268.996 o -11 2 1 59.660 60.439 2.962 13.345 o -11 2 2 111.447 118.262 4.105 5.321 o -11 2 3 59.800 55.762 2.890 13.891 o -11 2 4 84.834 75.991 3.472 8.632 o -11 2 5 24.622 21.562 2.711 31.130 o -11 2 6 481.336 486.623 15.253 0.402 o -11 2 7 23.409 18.574 2.294 38.653 o -11 2 8 0.869 -0.099 0.883 484.046 o -11 2 9 3.148 4.049 0.748 333.563 o -11 3 1 1.489 0.472 1.031 334.112 o -11 3 2 13.282 12.190 1.447 82.460 o -11 3 3 0.469 0.892 0.834 529.952 o -11 3 4 7.271 9.464 1.684 92.931 o -11 3 5 151.669 152.994 4.372 3.488 o -11 3 6 37.806 40.444 2.171 24.929 o -11 3 7 0.983 0.520 0.822 513.787 o -11 3 8 3.767 5.651 0.854 257.137 o -11 4 1 19.379 17.805 2.055 47.153 o -11 4 2 37.818 42.950 2.504 22.431 o -11 4 3 38.778 37.079 2.327 24.253 o -11 4 4 64.987 58.715 2.797 13.011 o -11 4 5 91.066 95.841 2.693 8.078 o -11 4 6 9.669 8.775 1.479 99.097 o -11 4 7 12.059 9.518 1.474 89.252 o -11 4 8 0.564 -0.263 0.509 1292.970 o -11 5 1 123.059 119.909 3.856 4.957 o -11 5 2 16.990 18.684 1.672 58.936 o -11 5 3 38.076 36.226 2.220 25.420 o -11 5 4 14.972 14.893 1.486 72.644 o -11 5 5 44.675 46.275 1.833 22.663 o -11 5 6 2.033 3.803 1.130 236.991 o -11 5 7 0.271 0.335 0.723 746.731 o -11 6 1 5.715 6.410 1.332 140.100 o -11 6 2 2.868 2.666 0.860 325.174 o -11 6 3 2.035 1.578 0.787 428.205 o -11 6 4 17.745 16.784 1.404 66.749 o -11 6 5 4.982 3.766 1.090 198.467 o -11 6 6 12.018 15.010 1.586 75.979 o -11 7 1 22.327 21.620 1.520 51.767 o -11 7 2 34.611 37.146 1.968 28.660 o -11 7 3 1.786 0.831 0.662 583.138 o -11 7 4 24.304 21.681 1.446 50.266 o -11 8 1 0.081 -0.255 0.516 1570.280 o -11 8 2 1.313 1.244 0.577 721.722 o -10 -7 3 99.966 101.127 4.182 6.176 o -10 -7 4 32.297 32.245 2.462 27.151 o -10 -7 5 49.441 55.158 3.119 15.143 o -10 -7 6 151.164 167.778 5.426 3.095 o -10 -7 7 32.466 34.766 2.514 26.080 o -10 -6 1 78.088 79.765 2.629 10.136 o -10 -6 2 4.792 5.462 1.442 136.502 o -10 -6 3 16.359 13.311 1.877 58.612 o -10 -6 4 31.031 34.427 2.006 31.210 o -10 -6 5 32.807 40.179 3.094 20.921 o -10 -6 6 1.350 1.741 0.741 506.168 o -10 -6 7 12.655 11.651 2.336 51.375 o -10 -6 8 1.035 0.940 0.953 389.232 o -10 -6 9 0.067 -0.078 0.720 825.463 o -10 -5 1 21.229 23.710 2.149 40.653 o -10 -5 2 31.905 28.660 2.855 24.831 o -10 -5 3 10.412 10.860 1.386 97.936 o -10 -5 4 5.907 5.842 1.097 172.591 o -10 -5 5 6.650 2.520 1.309 150.880 o -10 -5 6 4.875 5.289 1.034 199.884 o -10 -5 7 156.396 165.742 5.988 2.893 o -10 -5 8 19.893 22.677 1.695 50.982 o -10 -5 9 7.696 8.921 1.067 144.521 o -10 -4 1 0.674 -0.211 1.387 215.754 o -10 -4 2 5.982 4.330 1.314 148.320 o -10 -4 3 26.794 28.341 3.822 19.253 o -10 -4 4 5.623 3.814 1.030 200.409 o -10 -4 5 154.092 168.183 5.809 2.951 o -10 -4 6 6.145 8.470 1.369 126.259 o -10 -4 7 18.322 16.741 1.661 58.630 o -10 -4 8 7.024 5.637 1.050 168.308 o -10 -4 9 95.461 93.612 3.116 7.491 o -10 -4 10 0.344 0.811 0.529 1136.320 o -10 -3 1 0.206 0.426 1.331 237.827 o -10 -3 2 48.467 44.625 2.626 18.336 o -10 -3 3 20.314 20.528 1.942 46.867 o -10 -3 4 26.449 24.218 2.046 37.582 o -10 -3 5 9.022 10.806 1.444 99.965 o -10 -3 6 17.376 14.993 1.300 72.872 o -10 -3 7 15.751 12.322 1.201 84.947 o -10 -3 8 267.409 265.133 5.489 1.387 o -10 -3 9 7.864 7.753 1.732 90.617 o -10 -3 10 8.382 5.981 0.917 168.698 o -10 -3 11 3.218 3.399 0.898 287.604 o -10 -2 1 1.753 7.018 1.926 97.379 o -10 -2 2 10.446 9.066 1.923 71.735 o -10 -2 3 134.150 140.937 6.753 3.261 o -10 -2 4 14.289 15.675 1.736 64.616 o -10 -2 5 17.080 15.796 1.628 62.566 o -10 -2 6 17.150 17.313 1.433 66.622 o -10 -2 7 6.711 4.582 1.152 162.858 o -10 -2 8 9.922 11.205 1.141 115.512 o -10 -2 9 59.704 57.182 2.610 14.495 o -10 -2 10 7.969 7.521 1.011 154.285 o -10 -2 11 17.133 16.188 1.656 61.300 o -10 -1 1 79.280 78.486 5.176 6.899 o -10 -1 2 163.297 162.598 5.660 2.881 o -10 -1 3 14.126 15.343 1.950 58.325 o -10 -1 4 1.074 0.457 1.166 282.769 o -10 -1 5 18.532 20.284 3.282 27.435 o -10 -1 6 21.199 19.057 1.743 50.694 o -10 -1 7 2.558 2.916 0.962 290.767 o -10 -1 8 68.905 63.200 2.889 11.914 o -10 -1 9 41.941 43.403 2.307 21.968 o -10 -1 10 7.949 9.926 1.082 137.152 o -10 -1 11 54.884 63.047 3.178 13.354 o -10 0 1 1.386 0.114 0.771 547.980 o -10 0 2 25.545 21.912 1.635 45.493 o -10 0 3 14.937 14.639 1.158 85.504 o -10 0 4 8.181 7.284 1.238 129.986 o -10 0 5 3.756 2.995 0.922 270.849 o -10 0 6 0.217 0.002 0.625 1033.310 o -10 0 7 22.658 24.643 1.899 42.939 o -10 0 8 8.548 6.760 1.057 147.477 o -10 0 9 6.954 9.511 1.196 134.894 o -10 0 10 0.767 -0.005 0.844 531.953 o -10 0 11 1.967 1.596 0.704 492.362 o -10 1 1 44.680 40.807 2.599 20.052 o -10 1 2 12.162 11.175 1.521 83.872 o -10 1 3 88.000 89.282 3.801 7.537 o -10 1 4 65.870 61.403 4.007 10.217 o -10 1 5 0.722 0.750 1.377 212.540 o -10 1 6 0.230 0.266 1.134 325.864 o -10 1 7 24.801 20.272 2.151 39.044 o -10 1 8 0.033 -0.502 0.794 684.602 o -10 1 9 8.185 7.050 0.968 159.207 o -10 1 10 8.154 9.678 1.047 139.779 o -10 1 11 7.626 5.552 1.094 156.973 o -10 2 1 46.603 44.722 2.699 18.513 o -10 2 2 8.586 10.946 1.522 96.282 o -10 2 3 91.757 88.933 3.794 7.307 o -10 2 4 7.586 5.090 1.097 159.143 o -10 2 5 144.349 144.930 7.134 2.945 o -10 2 6 250.115 275.133 9.939 1.186 o -10 2 7 1.347 1.174 1.079 303.455 o -10 2 8 48.934 53.806 2.662 16.950 o -10 2 9 0.834 0.032 0.608 893.342 o -10 2 10 3.034 2.351 1.342 181.176 o -10 3 1 73.962 70.901 3.345 10.059 o -10 3 2 64.358 63.779 3.219 11.839 o -10 3 3 34.685 31.354 2.283 27.684 o -10 3 4 575.853 547.207 9.130 0.353 o -10 3 5 12.269 13.079 1.233 94.715 o -10 3 6 28.436 22.866 2.600 30.053 o -10 3 7 28.880 25.865 2.678 28.284 o -10 3 8 39.085 34.923 3.016 20.343 o -10 3 9 0.146 -0.689 0.870 559.542 o -10 3 10 28.100 26.315 2.244 33.204 o -10 4 1 1.247 1.799 1.275 226.129 o -10 4 2 2.775 0.889 1.078 269.048 o -10 4 3 5.808 4.684 0.833 228.715 o -10 4 4 32.594 26.384 1.676 36.080 o -10 4 5 28.825 26.922 1.883 36.632 o -10 4 6 37.825 39.447 3.264 18.716 o -10 4 7 20.782 24.158 2.574 34.371 o -10 4 8 0.039 0.165 0.974 450.736 o -10 4 9 0.334 0.401 0.787 628.426 o -10 5 1 61.908 64.808 4.201 10.060 o -10 5 2 0.250 0.322 1.067 363.984 o -10 5 3 1.406 2.009 0.783 458.076 o -10 5 4 20.986 18.576 1.413 58.475 o -10 5 5 1.980 1.172 0.589 615.492 o -10 5 6 9.454 11.232 1.245 110.616 o -10 5 7 43.826 51.933 3.508 15.106 o -10 5 8 4.971 7.548 1.456 127.081 o -10 5 9 1.756 1.855 0.806 424.185 o -10 6 1 188.132 178.529 6.721 2.253 o -10 6 2 14.391 13.799 2.041 56.344 o -10 6 3 26.804 22.771 2.568 31.316 o -10 6 4 18.661 15.174 1.524 63.123 o -10 6 5 35.019 32.189 2.001 29.554 o -10 6 6 2.760 1.839 0.758 396.814 o -10 6 7 43.310 47.988 3.108 17.179 o -10 6 8 0.499 -0.451 0.794 622.429 o -10 7 1 57.958 64.304 3.920 11.076 o -10 7 2 0.050 -0.237 1.048 394.036 o -10 7 3 0.675 -0.809 1.024 381.438 o -10 7 4 1.482 1.978 1.104 277.922 o -10 7 5 2.496 2.323 0.824 363.575 o -10 7 6 149.835 166.364 7.371 2.656 o -10 7 7 53.719 60.607 3.072 14.032 o -10 8 1 7.849 6.253 1.323 127.177 o -10 8 2 25.442 28.015 2.438 32.095 o -10 8 3 0.082 -0.232 0.904 525.685 o -10 8 4 1.489 1.516 0.977 342.954 o -10 8 5 77.358 76.356 3.573 9.134 o -10 9 1 0.002 -0.515 0.876 566.928 o -10 9 2 2.883 2.685 1.037 259.328 o -10 9 3 0.678 1.672 0.982 370.796 o -10 9 4 5.713 5.473 1.074 180.588 o -9 -8 2 195.391 193.483 5.972 2.202 o -9 -8 3 36.371 26.217 2.434 26.886 o -9 -8 4 4.035 5.017 0.850 259.472 o -9 -8 5 3.404 2.678 1.241 195.938 o -9 -8 6 4.383 6.460 1.462 133.435 o -9 -8 7 17.255 16.787 1.955 52.649 o -9 -8 8 0.018 -1.263 0.985 447.146 o -9 -7 1 24.752 17.234 2.080 41.539 o -9 -7 2 106.054 101.302 4.991 5.343 o -9 -7 3 0.396 0.462 1.112 329.167 o -9 -7 4 11.073 10.524 1.283 102.207 o -9 -7 5 0.095 0.245 1.136 329.335 o -9 -7 6 68.082 69.439 2.943 11.505 o -9 -7 7 9.675 8.139 1.142 126.107 o -9 -7 8 0.119 0.241 0.654 943.623 o -9 -7 9 6.032 4.975 1.099 175.879 o -9 -6 1 25.011 25.165 1.853 41.092 o -9 -6 2 38.322 40.737 3.592 16.834 o -9 -6 3 0.211 0.271 0.762 691.888 o -9 -6 4 87.325 87.458 3.559 7.892 o -9 -6 5 3.238 2.862 0.809 328.890 o -9 -6 6 4.467 5.850 1.214 169.884 o -9 -6 7 2.890 3.502 1.002 260.875 o -9 -6 8 15.236 16.919 1.626 65.111 o -9 -6 9 17.688 19.917 1.529 60.377 o -9 -6 10 1.293 2.274 1.083 287.480 o -9 -5 1 0.337 1.003 0.948 429.146 o -9 -5 2 0.452 -0.178 1.274 258.232 o -9 -5 3 14.367 11.763 2.309 50.100 o -9 -5 4 140.810 138.838 5.860 3.446 o -9 -5 5 137.067 145.850 4.746 3.807 o -9 -5 6 14.366 13.868 1.668 68.626 o -9 -5 7 4.037 2.433 0.875 285.922 o -9 -5 8 3.875 2.848 0.786 314.951 o -9 -5 9 4.277 3.993 2.207 75.204 o -9 -5 10 33.571 34.428 1.903 30.543 o -9 -5 11 0.878 1.579 0.737 561.285 o -9 -4 1 40.708 41.738 3.909 14.947 o -9 -4 2 0.264 -0.905 0.939 474.212 o -9 -4 3 1.298 -0.012 0.896 442.837 o -9 -4 4 65.055 65.548 2.698 12.675 o -9 -4 5 2.988 2.767 1.085 241.463 o -9 -4 6 122.199 117.233 3.515 5.191 o -9 -4 7 96.675 95.966 3.133 7.313 o -9 -4 8 13.591 11.302 1.195 94.917 o -9 -4 9 1.881 3.262 0.940 315.068 o -9 -4 10 76.804 79.329 4.785 7.476 o -9 -4 11 12.666 10.936 1.551 81.318 o -9 -3 1 26.725 32.070 3.478 21.172 o -9 -3 2 10.333 9.915 1.441 96.715 o -9 -3 3 43.523 41.570 2.631 20.125 o -9 -3 4 178.371 179.574 4.317 2.752 o -9 -3 5 23.973 22.562 1.623 47.167 o -9 -3 6 38.527 35.475 2.014 26.748 o -9 -3 7 28.301 25.788 1.707 39.681 o -9 -3 8 84.219 76.949 2.766 9.472 o -9 -3 9 8.478 6.460 1.173 137.276 o -9 -3 10 0.054 -0.708 0.769 726.304 o -9 -3 11 3.555 2.413 1.026 250.668 o -9 -3 12 9.486 7.244 1.200 125.158 o -9 -2 1 77.142 70.743 4.574 7.999 o -9 -2 2 140.005 134.570 4.997 3.792 o -9 -2 3 96.694 103.705 3.835 6.538 o -9 -2 4 340.940 358.529 6.836 0.862 o -9 -2 5 753.357 772.684 10.183 0.205 o -9 -2 6 3.510 2.220 0.907 293.338 o -9 -2 7 276.066 260.000 5.183 1.367 o -9 -2 8 300.478 280.744 6.421 1.147 o -9 -2 9 50.639 47.853 2.625 17.387 o -9 -2 10 41.078 39.940 2.639 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12.940 1.871 65.512 o 8 -10 4 54.100 60.740 3.571 12.613 o 8 -10 5 84.590 98.559 2.928 8.290 o 8 -10 6 28.395 31.305 2.236 31.555 o 8 -9 0 173.011 167.379 4.549 2.901 o 8 -9 1 18.102 19.910 2.447 39.746 o 8 -9 2 47.502 41.668 3.385 15.838 o 8 -9 3 6.969 4.346 1.404 130.259 o 8 -9 4 30.820 28.743 2.704 26.521 o 8 -9 5 0.506 0.093 0.631 918.914 o 8 -9 6 3.502 2.571 0.707 366.631 o 8 -9 7 4.959 6.045 1.196 166.691 o 8 -8 0 225.934 212.050 5.326 1.881 o 8 -8 1 20.709 15.705 2.338 41.301 o 8 -8 2 0.448 0.620 1.001 393.597 o 8 -8 3 88.775 90.720 4.955 6.342 o 8 -8 4 47.903 50.702 3.734 13.760 o 8 -8 5 0.173 0.192 0.808 631.399 o 8 -8 6 39.441 45.077 2.206 23.114 o 8 -8 7 113.807 127.587 3.385 5.383 o 8 -7 0 164.647 159.459 4.203 3.188 o 8 -7 1 158.676 150.905 7.607 2.586 o 8 -7 2 2.881 3.787 3.474 34.123 o 8 -7 3 0.577 1.521 0.998 368.435 o 8 -7 4 31.801 32.092 3.088 22.492 o 8 -7 5 96.729 100.302 3.948 6.543 o 8 -7 6 34.935 37.092 1.751 30.093 o 8 -7 7 22.711 25.248 2.221 37.685 o 8 -7 8 1.781 1.726 0.824 414.507 o 8 -6 0 3.761 4.164 1.216 187.110 o 8 -6 1 0.366 1.583 0.893 454.078 o 8 -6 2 28.277 26.331 2.300 32.454 o 8 -6 3 44.044 47.699 3.090 17.120 o 8 -6 4 0.463 0.925 0.801 565.721 o 8 -6 5 126.838 118.000 4.015 4.787 o 8 -6 6 19.983 19.085 1.358 61.084 o 8 -6 7 22.523 22.341 1.629 49.002 o 8 -6 8 26.163 25.277 2.329 33.790 o 8 -5 0 9.548 7.425 2.297 59.296 o 8 -5 1 0.773 -3.091 2.917 50.504 o 8 -5 2 23.662 23.829 2.433 34.559 o 8 -5 3 109.473 113.653 7.361 3.736 o 8 -5 4 72.719 70.975 3.051 10.655 o 8 -5 5 337.334 354.137 5.967 0.898 o 8 -5 6 276.439 284.025 5.003 1.308 o 8 -5 7 1.496 0.448 0.718 576.634 o 8 -5 8 20.491 20.529 2.168 42.440 o 8 -4 0 48.895 48.407 7.479 5.915 o 8 -4 1 26.858 21.659 5.273 12.438 o 8 -4 2 6.588 7.325 3.724 28.221 o 8 -4 3 33.050 33.467 2.118 29.338 o 8 -4 4 1262.680 1261.400 12.709 0.078 o 8 -4 5 87.223 87.891 2.930 8.514 o 8 -4 6 9.844 10.485 1.384 101.161 o 8 -4 7 3.403 3.558 0.933 269.208 o 8 -4 8 10.878 10.859 1.151 110.655 o 8 -3 0 16.704 14.428 4.469 18.085 o 8 -3 1 1.617 0.395 2.190 86.216 o 8 -3 2 147.894 115.597 11.754 1.919 o 8 -3 3 368.446 366.787 18.508 0.510 o 8 -3 4 464.525 455.182 9.033 0.505 o 8 -3 5 9.505 9.435 1.333 108.546 o 8 -3 6 86.016 82.305 3.453 8.300 o 8 -3 7 17.644 18.423 1.637 58.974 o 8 -3 8 47.614 47.588 2.688 17.926 o 8 -2 0 11.641 7.670 3.262 33.223 o 8 -2 1 98.587 120.855 11.753 2.220 o 8 -2 2 0.206 -3.728 3.175 43.033 o 8 -2 3 36.577 38.666 3.178 19.595 o 8 -2 4 107.265 103.017 3.743 6.064 o 8 -2 5 35.501 29.766 2.202 28.326 o 8 -2 6 45.657 46.137 2.635 18.848 o 8 -2 7 0.951 0.897 0.782 539.851 o 8 -2 8 0.000 -0.971 0.830 631.747 o 8 -1 0 389.924 432.370 21.834 0.401 o 8 -1 1 2.492 1.491 2.477 66.012 o 8 -1 2 241.216 212.564 16.347 0.893 o 8 -1 3 95.698 90.691 3.477 7.275 o 8 -1 4 58.442 53.557 2.781 14.622 o 8 -1 5 87.779 87.127 3.672 7.756 o 8 -1 6 26.286 27.158 2.580 30.270 o 8 -1 7 4.048 4.358 1.341 160.909 o 8 -1 8 0.128 0.491 0.693 817.953 o 8 0 0 40.182 49.795 5.424 9.807 o 8 0 1 185.326 211.381 11.410 1.495 o 8 0 2 302.901 316.379 14.406 0.757 o 8 0 3 183.518 165.449 4.580 2.741 o 8 0 4 229.612 228.106 6.022 1.726 o 8 0 5 145.264 137.416 6.493 3.179 o 8 0 6 65.063 57.077 4.044 10.442 o 8 0 7 0.979 1.074 0.768 543.423 o 8 0 8 22.136 25.169 2.113 39.808 o 8 1 0 55.309 58.737 9.026 4.213 o 8 1 1 40.117 37.377 5.091 11.188 o 8 1 2 18.359 19.449 1.662 56.323 o 8 1 3 10.460 9.884 1.681 82.594 o 8 1 4 18.814 17.661 2.589 37.610 o 8 1 5 69.844 75.849 4.817 7.979 o 8 1 6 6.292 7.029 1.746 96.125 o 8 1 7 0.657 0.008 0.887 495.907 o 8 2 0 2.520 -3.189 3.441 35.674 o 8 2 1 175.587 177.905 7.038 2.342 o 8 2 2 262.233 273.518 6.271 1.353 o 8 2 3 196.304 199.754 7.980 1.895 o 8 2 4 16.670 14.830 2.387 44.325 o 8 2 5 86.134 77.358 4.742 7.039 o 8 2 6 37.358 38.065 3.098 19.919 o 8 2 7 5.965 5.778 1.259 149.697 o 8 3 0 21.815 13.767 2.243 42.958 o 8 3 1 78.791 84.212 4.892 7.092 o 8 3 2 4.988 5.243 1.170 174.654 o 8 3 3 45.724 46.395 2.697 18.531 o 8 3 4 6.500 6.365 1.214 148.541 o 8 3 5 15.785 18.310 1.560 64.657 o 8 3 6 0.506 -0.409 0.893 501.902 o 8 4 0 2.761 2.498 1.300 192.485 o 8 4 1 1.938 0.919 1.314 210.875 o 8 4 2 4.365 4.078 1.042 215.468 o 8 4 3 62.456 58.133 2.946 13.121 o 8 4 4 59.180 59.565 2.811 13.870 o 8 4 5 6.478 5.798 0.980 183.864 o 8 4 6 0.314 -0.041 0.728 759.152 o 8 5 0 452.111 441.758 8.455 0.536 o 8 5 1 158.262 170.774 5.174 3.002 o 8 5 2 9.771 9.622 1.882 74.528 o 8 5 3 8.557 7.333 1.172 133.600 o 8 5 4 4.144 4.990 0.982 225.008 o 8 5 5 3.398 2.674 0.929 282.084 o 8 6 0 7.211 8.239 1.358 121.669 o 8 6 1 1.043 0.715 0.989 370.934 o 8 6 2 59.985 53.765 3.779 11.779 o 8 6 3 2.519 3.619 1.193 213.075 o 8 6 4 0.176 0.030 0.837 599.273 o 8 7 0 54.910 55.311 2.724 15.296 o 8 7 1 145.090 154.567 4.214 3.661 o 8 7 2 56.969 59.232 3.536 12.414 o 8 8 0 12.366 14.535 1.336 86.738 o 8 8 1 0.131 0.816 0.799 610.025 o 9 -10 0 0.206 0.630 0.937 458.635 o 9 -10 1 17.820 19.767 2.010 48.772 o 9 -10 2 40.737 33.252 2.512 23.083 o 9 -10 3 7.168 6.076 1.208 144.950 o 9 -10 4 1.538 0.263 0.659 652.887 o 9 -9 0 25.701 29.629 1.836 38.675 o 9 -9 1 80.621 89.513 4.417 7.360 o 9 -9 2 124.610 134.304 5.403 4.030 o 9 -9 3 71.759 75.626 3.975 9.076 o 9 -9 4 23.378 22.370 1.539 49.465 o 9 -9 5 41.797 49.502 2.027 22.277 o 9 -8 0 8.627 9.739 2.066 68.278 o 9 -8 1 183.168 171.731 6.443 2.394 o 9 -8 2 35.203 35.879 3.099 20.820 o 9 -8 3 45.715 49.699 3.498 15.008 o 9 -8 4 11.740 10.245 1.628 81.200 o 9 -8 5 0.154 0.752 1.036 379.617 o 9 -8 6 3.404 2.892 0.885 293.989 o 9 -7 0 78.264 77.817 4.578 7.688 o 9 -7 1 2.833 2.899 0.887 311.113 o 9 -7 2 10.392 11.158 1.887 71.276 o 9 -7 3 29.174 25.032 2.571 29.421 o 9 -7 4 2.624 3.377 0.910 301.542 o 9 -7 5 55.206 57.335 3.657 12.470 o 9 -7 6 19.580 21.303 1.991 46.285 o 9 -6 0 1.913 3.983 1.494 156.097 o 9 -6 1 184.263 178.836 6.844 2.274 o 9 -6 2 161.717 163.281 6.550 2.705 o 9 -6 3 14.580 14.019 1.484 74.817 o 9 -6 4 4.945 3.054 1.127 196.563 o 9 -6 5 3.148 3.830 0.893 285.201 o 9 -6 6 0.254 0.267 0.803 622.960 o 9 -6 7 0.749 -0.712 0.811 571.402 o 9 -5 0 1.496 2.569 1.272 216.562 o 9 -5 1 17.189 10.954 1.650 66.416 o 9 -5 2 159.290 137.076 6.281 3.005 o 9 -5 3 208.638 219.545 5.470 1.992 o 9 -5 4 126.665 124.955 4.884 4.314 o 9 -5 5 8.757 8.007 1.188 128.519 o 9 -5 6 169.047 174.403 6.108 2.618 o 9 -5 7 6.967 8.026 0.937 170.679 o 9 -4 0 39.813 47.721 3.374 16.816 o 9 -4 1 19.664 19.790 2.259 41.886 o 9 -4 2 305.132 319.363 9.471 0.941 o 9 -4 3 0.501 2.395 1.292 228.246 o 9 -4 4 34.663 35.939 2.267 26.712 o 9 -4 5 4.088 1.781 1.252 190.649 o 9 -4 6 5.738 6.813 1.070 173.157 o 9 -4 7 2.270 3.144 0.763 386.023 o 9 -3 0 45.242 49.330 3.391 15.522 o 9 -3 1 50.005 45.371 2.453 18.514 o 9 -3 2 59.666 53.381 3.026 13.761 o 9 -3 3 196.426 199.300 7.610 1.945 o 9 -3 4 168.149 171.435 6.974 2.479 o 9 -3 5 1.105 1.506 1.234 244.227 o 9 -3 6 42.683 46.124 2.383 20.877 o 9 -3 7 55.219 61.239 3.361 12.966 o 9 -2 0 9.733 7.826 1.182 123.411 o 9 -2 1 40.917 47.728 2.518 20.533 o 9 -2 2 45.982 52.007 2.662 17.886 o 9 -2 3 0.340 -0.405 0.879 531.315 o 9 -2 4 202.737 202.500 7.585 1.882 o 9 -2 5 148.817 146.921 4.394 3.616 o 9 -2 6 20.846 19.046 2.230 41.687 o 9 -2 7 7.618 9.622 1.539 101.480 o 9 -1 0 8.338 6.932 1.280 126.106 o 9 -1 1 94.822 101.987 3.799 6.719 o 9 -1 2 101.165 100.798 3.645 6.510 o 9 -1 3 4.764 5.097 1.584 121.399 o 9 -1 4 0.659 1.179 1.227 259.254 o 9 -1 5 5.764 4.824 1.480 127.908 o 9 -1 6 16.321 18.621 2.226 46.311 o 9 -1 7 6.280 4.971 1.149 165.643 o 9 0 0 0.107 -1.518 1.153 323.686 o 9 0 1 17.285 18.489 3.798 22.834 o 9 0 2 11.219 14.168 2.163 56.818 o 9 0 3 41.170 38.204 2.453 22.378 o 9 0 4 194.936 201.946 7.475 1.964 o 9 0 5 40.370 40.933 3.325 17.648 o 9 0 6 18.912 22.851 2.318 40.174 o 9 1 0 8.832 6.566 1.158 135.741 o 9 1 1 37.688 38.172 6.656 7.678 o 9 1 2 3.380 3.761 1.074 227.575 o 9 1 3 6.654 4.686 1.408 130.743 o 9 1 4 32.778 32.611 3.048 22.383 o 9 1 5 124.561 121.130 5.372 4.218 o 9 1 6 36.977 35.800 2.664 23.021 o 9 2 0 2.596 2.841 1.308 190.687 o 9 2 1 6.682 4.633 1.749 98.799 o 9 2 2 0.155 -0.205 0.792 670.950 o 9 2 3 86.388 84.824 4.853 6.707 o 9 2 4 10.277 10.049 1.200 112.621 o 9 2 5 35.802 32.602 2.707 23.743 o 9 3 0 17.989 18.526 2.671 36.502 o 9 3 1 26.528 27.586 3.240 23.740 o 9 3 2 13.368 12.800 2.194 53.890 o 9 3 3 30.696 32.149 2.082 31.417 o 9 3 4 51.267 46.476 2.864 16.535 o 9 3 5 1.490 1.031 0.793 479.139 o 9 4 0 36.498 34.707 3.476 18.449 o 9 4 1 8.241 7.339 1.253 128.022 o 9 4 2 13.745 15.306 1.468 75.897 o 9 4 3 161.541 154.238 4.070 3.331 o 9 4 4 14.351 12.925 1.150 90.964 o 9 5 0 72.415 75.900 3.322 9.995 o 9 5 1 43.848 43.450 2.426 20.730 o 9 5 2 1.727 1.458 1.122 271.395 o 9 5 3 60.902 56.181 3.197 12.911 o 9 6 0 161.262 168.706 4.468 3.112 o 9 6 1 73.628 68.663 2.662 11.301 o 9 6 2 3.693 3.787 1.087 218.834 o 9 7 0 130.731 123.718 3.354 4.802 o 10 -9 0 0.344 0.581 0.509 1258.450 o 10 -9 1 0.841 -0.497 0.779 601.630 o 10 -9 2 0.652 1.225 0.522 971.666 o 10 -8 0 15.811 10.147 1.558 73.701 o 10 -8 1 5.974 7.189 1.147 158.000 o 10 -8 2 1.872 3.857 0.780 379.232 o 10 -8 3 5.313 5.960 0.858 221.298 o 10 -8 4 20.836 25.046 1.805 46.271 o 10 -7 0 4.847 1.941 1.038 226.587 o 10 -7 1 18.363 15.419 1.394 67.180 o 10 -7 2 17.611 17.550 2.130 47.634 o 10 -7 3 31.994 34.441 3.273 20.819 o 10 -7 4 6.895 8.439 0.999 161.609 o 10 -7 5 1.927 2.219 0.872 366.282 o 10 -6 0 26.131 23.868 2.517 31.982 o 10 -6 1 1.026 2.004 0.845 436.201 o 10 -6 2 9.097 11.902 1.893 72.984 o 10 -6 3 32.005 35.620 2.943 22.884 o 10 -6 4 10.335 12.090 1.223 105.706 o 10 -6 5 38.646 41.042 2.738 21.141 o 10 -5 0 2.339 1.878 0.808 389.754 o 10 -5 1 0.141 -0.000 0.707 838.173 o 10 -5 2 4.761 5.157 1.419 140.713 o 10 -5 3 35.879 32.028 2.937 22.240 o 10 -5 4 0.874 0.662 0.999 373.369 o 10 -5 5 1.732 2.025 1.005 311.732 o 10 -4 0 57.221 45.771 3.631 13.066 o 10 -4 1 20.899 20.840 1.476 55.376 o 10 -4 2 130.958 138.430 4.198 4.254 o 10 -4 3 0.470 1.049 1.078 335.063 o 10 -4 4 145.202 156.964 6.003 3.150 o 10 -4 5 10.473 14.971 1.896 66.840 o 10 -4 6 8.712 7.298 1.217 128.471 o 10 -3 0 44.054 48.500 2.784 18.319 o 10 -3 1 178.003 195.188 5.101 2.525 o 10 -3 2 151.549 174.325 7.893 2.466 o 10 -3 3 55.803 53.491 3.765 12.362 o 10 -3 4 53.271 53.973 3.664 12.952 o 10 -3 5 314.405 328.718 8.046 0.950 o 10 -3 6 35.598 37.553 2.496 24.326 o 10 -2 0 0.469 1.538 1.031 352.496 o 10 -2 1 60.935 54.785 2.767 14.092 o 10 -2 2 61.027 59.165 2.846 13.506 o 10 -2 3 103.377 114.085 5.415 4.942 o 10 -2 4 177.706 177.447 6.385 2.435 o 10 -2 5 43.321 47.629 3.168 16.961 o 10 -1 0 58.902 55.361 4.081 11.098 o 10 -1 1 184.435 183.337 7.212 2.189 o 10 -1 2 112.432 107.550 3.870 5.637 o 10 -1 3 150.810 157.838 4.469 3.431 o 10 -1 4 6.292 8.214 1.465 116.913 o 10 -1 5 34.990 33.665 2.629 24.402 o 10 0 0 172.298 180.515 5.292 2.678 o 10 0 1 0.121 1.280 1.270 253.148 o 10 0 2 15.903 17.671 1.638 62.718 o 10 0 3 2.297 2.012 1.005 294.595 o 10 0 4 37.458 40.443 3.028 19.955 o 10 0 5 0.244 0.053 0.838 588.486 o 10 1 0 0.379 -1.329 1.455 200.669 o 10 1 1 128.266 116.794 5.982 3.916 o 10 1 2 124.620 124.059 5.789 3.998 o 10 1 3 95.757 96.263 4.652 6.136 o 10 1 4 43.296 46.888 2.059 22.061 o 10 2 0 174.433 168.067 7.211 2.380 o 10 2 1 73.236 71.673 4.553 8.265 o 10 2 2 12.779 11.350 1.830 68.459 o 10 2 3 22.078 21.799 1.544 51.530 o 10 2 4 10.158 9.515 1.383 101.984 o 10 3 0 7.989 9.482 1.893 78.345 o 10 3 1 0.002 0.270 1.100 353.944 o 10 3 2 42.139 40.670 2.098 23.497 o 10 3 3 2.056 2.401 0.901 342.006 o 10 4 0 26.474 23.729 1.791 41.257 o 10 4 1 50.123 51.943 2.594 17.128 o 10 4 2 106.699 109.729 4.338 5.562 o 10 5 0 42.696 40.471 2.055 23.543 o 10 5 1 5.185 5.776 1.765 100.966 o 11 -8 0 23.432 22.140 2.079 40.533 o 11 -7 0 38.128 35.413 1.474 30.523 o 11 -7 1 28.102 29.815 1.896 35.918 o 11 -7 2 31.561 33.438 2.321 28.414 o 11 -6 0 37.764 35.718 1.992 27.213 o 11 -6 1 5.474 4.795 0.674 268.957 o 11 -6 2 0.038 -0.060 0.789 693.367 o 11 -6 3 1.497 1.997 0.837 414.246 o 11 -5 0 33.953 31.272 1.965 30.747 o 11 -5 1 1.045 0.468 0.492 1037.400 o 11 -5 2 11.835 15.625 1.810 66.828 o 11 -5 3 40.471 40.912 2.708 20.754 o 11 -4 0 321.808 329.396 6.350 0.977 o 11 -4 1 156.724 173.041 5.108 3.023 o 11 -4 2 0.107 -0.216 0.818 636.810 o 11 -4 3 0.516 0.601 0.835 537.635 o 11 -4 4 26.701 30.263 2.210 33.218 o 11 -3 0 23.112 30.807 2.086 37.079 o 11 -3 1 17.955 18.182 2.267 44.044 o 11 -3 2 35.859 32.895 2.686 23.813 o 11 -3 3 90.868 89.297 2.919 8.164 o 11 -3 4 52.231 56.604 3.011 14.831 o 11 -2 0 124.926 125.948 5.654 4.024 o 11 -2 1 229.349 244.826 7.969 1.508 o 11 -2 2 17.361 18.177 1.498 63.464 o 11 -2 3 104.990 107.278 3.373 6.303 o 11 -1 0 81.293 72.446 4.597 7.642 o 11 -1 1 22.186 17.866 2.434 37.638 o 11 -1 2 0.390 -0.025 1.001 412.387 o 11 -1 3 14.655 13.763 1.199 86.310 o 11 0 0 79.271 88.995 4.972 6.848 o 11 0 1 0.687 2.305 1.416 192.382 o 11 0 2 10.704 11.584 1.640 81.618 o 11 0 3 67.629 68.530 3.194 11.166 o 11 1 0 80.575 78.109 4.508 7.616 o 11 1 1 16.623 11.975 1.762 62.833 o 11 1 2 0.341 -0.793 0.804 628.427 o 11 2 0 2.280 1.182 1.099 270.105 o 11 2 1 2.201 3.212 0.766 385.795 o 11 2 2 11.263 10.418 1.345 97.863 o 11 3 0 2.573 2.739 0.724 401.163 o 11 3 1 0.186 0.081 0.735 762.104 o 12 -4 0 17.655 20.660 1.632 57.218 o 12 -4 1 1.077 2.731 1.067 293.905 o 12 -3 0 171.789 190.859 6.043 2.484 o 12 -3 1 25.637 26.857 2.250 34.583 o 12 -2 0 0.406 -0.156 1.082 354.722 o 12 -2 1 2.997 3.585 1.106 227.806 o 12 -1 0 59.009 59.967 3.466 12.258 o 12 0 0 0.001 -1.528 0.978 454.408 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 1.302 _oxdiff_exptl_absorpt_empirical_full_min 0.823 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn S1 S 0.81229(4) 0.20685(4) 0.51998(4) 0.05036(14) Uani 1.000000 . O1 O 0.69617(12) 0.11361(11) 0.52874(11) 0.0471(3) Uani 1.000000 . N1 N 0.44145(14) 0.15355(12) 0.47402(12) 0.0395(3) Uani 1.000000 . O3 O 0.89346(15) 0.26440(15) 0.63352(14) 0.0679(4) Uani 1.000000 . O2 O 0.86818(15) 0.13892(15) 0.43748(15) 0.0662(4) Uani 1.000000 . N2 N 0.44222(17) 0.43694(16) 0.15835(16) 0.0569(4) Uani 1.000000 . C12 C 0.08691(16) 0.20163(16) 0.16758(15) 0.0415(4) Uani 1.000000 . C25 C 0.11398(16) 0.14317(16) 0.06325(15) 0.0423(4) Uani 1.000000 . C9 C 0.49810(17) 0.15475(14) 0.58541(14) 0.0401(4) Uani 1.000000 . C30 C 0.58946(17) 0.37185(16) 0.30821(16) 0.0434(4) Uani 1.000000 . C11 C 0.13818(17) 0.17421(16) 0.27898(15) 0.0436(4) Uani 1.000000 . H11 H 0.07716(17) 0.15775(16) 0.31949(15) 0.0523(5) Uiso 1.000000 R C10 C 0.26275(17) 0.17074(16) 0.32704(15) 0.0424(4) Uani 1.000000 . H10 H 0.32175(17) 0.17383(16) 0.28164(15) 0.0509(4) Uiso 1.000000 R C8 C 0.63157(18) 0.14178(15) 0.61794(15) 0.0437(4) Uani 1.000000 . C35 C 0.64456(16) 0.27926(16) 0.34833(15) 0.0418(4) Uani 1.000000 . C13 C 0.00912(16) 0.29163(17) 0.16791(16) 0.0444(4) Uani 1.000000 . C1 C 0.31555(17) 0.16241(15) 0.44589(15) 0.0402(4) Uani 1.000000 . C31 C 0.50014(17) 0.34461(17) 0.19432(16) 0.0461(4) Uani 1.000000 . C20 C 0.06625(17) 0.17980(18) -0.04056(16) 0.0475(4) Uani 1.000000 . C24 C 0.18252(18) 0.04531(17) 0.05398(16) 0.0473(4) Uani 1.000000 . H24 H 0.21288(18) 0.01879(17) 0.11921(16) 0.0567(5) Uiso 1.000000 R C4 C 0.4298(2) 0.16898(16) 0.67318(16) 0.0475(4) Uani 1.000000 . C33 C 0.5338(2) 0.14237(18) 0.16484(17) 0.0516(4) Uani 1.000000 . H33 H 0.5168(2) 0.06669(18) 0.11536(17) 0.0619(5) Uiso 1.000000 R C34 C 0.61246(18) 0.16293(16) 0.27404(17) 0.0479(4) Uani 1.000000 . H34 H 0.64497(18) 0.10112(16) 0.29982(17) 0.0575(5) Uiso 1.000000 R C18 C -0.03612(18) 0.32771(18) 0.06401(17) 0.0503(4) Uani 1.000000 . C26 C 0.73103(17) 0.31095(17) 0.46220(16) 0.0454(4) Uani 1.000000 . C2 C 0.23747(19) 0.17085(18) 0.52677(17) 0.0505(4) Uani 1.000000 . H2 H 0.14804(19) 0.17267(18) 0.50317(17) 0.0606(5) Uiso 1.000000 R C32 C 0.47780(19) 0.23194(18) 0.12488(16) 0.0512(4) Uani 1.000000 . H32 H 0.42439(19) 0.21448(18) 0.04972(16) 0.0614(5) Uiso 1.000000 R C19 C -0.00554(19) 0.27135(19) -0.03698(17) 0.0539(5) Uani 1.000000 . H19 H -0.03399(19) 0.29571(19) -0.10388(17) 0.0647(6) Uiso 1.000000 R C7 C 0.6950(2) 0.14580(19) 0.72899(18) 0.0562(5) Uani 1.000000 . H7 H 0.7823(2) 0.13554(19) 0.74736(18) 0.0675(6) Uiso 1.000000 R C14 C -0.02352(19) 0.35328(19) 0.26979(18) 0.0542(5) Uani 1.000000 . H14 H 0.00394(19) 0.33169(19) 0.33842(18) 0.0651(6) Uiso 1.000000 R C3 C 0.2953(2) 0.17621(19) 0.63883(17) 0.0545(5) Uani 1.000000 . H3 H 0.2460(2) 0.18468(19) 0.69306(17) 0.0654(6) Uiso 1.000000 R C23 C 0.20414(19) -0.00971(19) -0.04847(18) 0.0541(5) Uani 1.000000 . H23 H 0.24879(19) -0.07337(19) -0.05232(18) 0.0650(5) Uiso 1.000000 R C5 C 0.4972(2) 0.1753(2) 0.78850(17) 0.0615(5) Uani 1.000000 . H5 H 0.4527(2) 0.1860(2) 0.84623(17) 0.0738(6) Uiso 1.000000 R C27 C 0.7614(2) 0.42442(18) 0.53062(17) 0.0554(5) Uani 1.000000 . H27 H 0.8159(2) 0.44173(18) 0.60536(17) 0.0665(6) Uiso 1.000000 R C21 C 0.0928(2) 0.1197(2) -0.14549(17) 0.0573(5) Uani 1.000000 . H21 H 0.0636(2) 0.1436(2) -0.21250(17) 0.0688(6) Uiso 1.000000 R C22 C 0.1597(2) 0.0285(2) -0.14930(18) 0.0598(5) Uani 1.000000 . H22 H 0.1765(2) -0.0093(2) -0.21846(18) 0.0717(6) Uiso 1.000000 R C29 C 0.6279(2) 0.48901(17) 0.37937(19) 0.0544(5) Uani 1.000000 . H29 H 0.5963(2) 0.55005(17) 0.35152(19) 0.0653(5) Uiso 1.000000 R C6 C 0.6265(2) 0.1657(2) 0.81527(18) 0.0650(6) Uani 1.000000 . H6 H 0.6703(2) 0.1723(2) 0.89175(18) 0.0780(7) Uiso 1.000000 R C17 C -0.1095(2) 0.4221(2) 0.0676(2) 0.0679(6) Uani 1.000000 . H17 H -0.1390(2) 0.4459(2) 0.0006(2) 0.0815(7) Uiso 1.000000 R C15 C -0.0935(2) 0.4424(2) 0.2684(2) 0.0661(6) Uani 1.000000 . H15 H -0.1132(2) 0.4808(2) 0.3359(2) 0.0794(7) Uiso 1.000000 R C28 C 0.7103(2) 0.51452(18) 0.48772(19) 0.0623(5) Uani 1.000000 . H28 H 0.7326(2) 0.59209(18) 0.53343(19) 0.0748(6) Uiso 1.000000 R C36 C 0.3846(3) 0.4135(3) 0.0341(2) 0.0760(7) Uani 1.000000 . H36a H 0.4472(8) 0.3861(19) -0.0069(2) 0.1140(11) Uiso 1.000000 GR H36b H 0.3070(13) 0.3540(14) 0.0110(4) 0.1140(11) Uiso 1.000000 GR H36c H 0.362(2) 0.4847(5) 0.0162(3) 0.1140(11) Uiso 1.000000 GR C16 C -0.1369(3) 0.4775(3) 0.1662(2) 0.0764(7) Uani 1.000000 . H16 H -0.1845(3) 0.5390(3) 0.1667(2) 0.0917(8) Uiso 1.000000 R C37 C 0.3514(2) 0.4848(2) 0.2230(3) 0.0768(7) Uani 1.000000 . H37a H 0.2671(7) 0.4339(11) 0.1941(13) 0.1152(11) Uiso 1.000000 GR H37b H 0.3855(11) 0.4899(19) 0.3036(4) 0.1152(11) Uiso 1.000000 GR H37c H 0.3420(17) 0.5622(8) 0.2136(16) 0.1152(11) Uiso 1.000000 GR 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 S1 0.0391(2) 0.0568(3) 0.0518(3) 0.00986(19) 0.00325(18) 0.0155(2) O1 0.0459(6) 0.0456(7) 0.0459(7) 0.0098(5) 0.0060(5) 0.0094(5) N1 0.0416(7) 0.0402(7) 0.0342(7) 0.0065(6) 0.0060(6) 0.0088(5) O3 0.0520(8) 0.0750(10) 0.0617(9) -0.0034(7) -0.0116(7) 0.0213(8) O2 0.0529(8) 0.0789(10) 0.0760(10) 0.0297(7) 0.0235(7) 0.0231(8) N2 0.0489(9) 0.0621(10) 0.0635(10) 0.0095(7) 0.0091(8) 0.0292(8) C12 0.0319(8) 0.0488(9) 0.0399(9) 0.0013(7) 0.0035(6) 0.0129(7) C25 0.0329(8) 0.0502(9) 0.0389(9) -0.0013(7) 0.0039(6) 0.0115(7) C9 0.0488(9) 0.0345(8) 0.0345(8) 0.0065(7) 0.0058(7) 0.0093(6) C30 0.0419(9) 0.0436(9) 0.0452(9) 0.0067(7) 0.0130(7) 0.0112(7) C11 0.0414(8) 0.0488(9) 0.0392(9) 0.0049(7) 0.0085(7) 0.0124(7) C10 0.0410(8) 0.0489(9) 0.0366(8) 0.0073(7) 0.0083(7) 0.0118(7) C8 0.0498(9) 0.0383(8) 0.0386(9) 0.0068(7) 0.0038(7) 0.0097(7) C35 0.0381(8) 0.0437(9) 0.0420(9) 0.0066(7) 0.0113(7) 0.0075(7) C13 0.0318(8) 0.0513(10) 0.0466(10) 0.0025(7) 0.0050(7) 0.0136(8) C1 0.0426(9) 0.0408(8) 0.0370(8) 0.0076(7) 0.0089(7) 0.0110(7) C31 0.0391(8) 0.0544(10) 0.0477(10) 0.0052(7) 0.0120(7) 0.0200(8) C20 0.0380(8) 0.0600(11) 0.0412(9) -0.0016(8) 0.0055(7) 0.0162(8) C24 0.0426(9) 0.0495(10) 0.0440(9) 0.0010(7) 0.0058(7) 0.0100(8) C4 0.0618(11) 0.0455(9) 0.0368(9) 0.0109(8) 0.0118(8) 0.0142(7) C33 0.0535(10) 0.0493(10) 0.0453(10) 0.0044(8) 0.0135(8) 0.0009(8) C34 0.0478(10) 0.0427(9) 0.0508(10) 0.0103(7) 0.0117(8) 0.0073(8) C18 0.0378(9) 0.0585(11) 0.0529(11) 0.0070(8) 0.0037(8) 0.0200(9) C26 0.0418(9) 0.0468(9) 0.0466(10) 0.0068(7) 0.0097(7) 0.0126(8) C2 0.0475(10) 0.0638(11) 0.0471(10) 0.0152(8) 0.0161(8) 0.0218(9) C32 0.0479(10) 0.0614(11) 0.0394(9) -0.0004(8) 0.0077(7) 0.0122(8) C19 0.0450(10) 0.0689(12) 0.0467(10) 0.0055(9) 0.0015(8) 0.0252(9) C7 0.0581(11) 0.0577(11) 0.0474(10) 0.0102(9) -0.0020(9) 0.0186(9) C14 0.0448(10) 0.0656(12) 0.0502(11) 0.0111(9) 0.0084(8) 0.0144(9) C3 0.0645(12) 0.0641(12) 0.0450(10) 0.0176(10) 0.0247(9) 0.0208(9) C23 0.0479(10) 0.0560(11) 0.0522(11) 0.0032(8) 0.0124(8) 0.0054(9) C5 0.0847(15) 0.0665(13) 0.0358(10) 0.0157(11) 0.0154(10) 0.0175(9) C27 0.0569(11) 0.0531(11) 0.0453(10) 0.0035(9) 0.0044(8) 0.0033(8) C21 0.0504(10) 0.0786(14) 0.0393(10) 0.0003(10) 0.0086(8) 0.0166(9) C22 0.0550(11) 0.0717(13) 0.0453(10) -0.0013(10) 0.0161(9) 0.0043(9) C29 0.0578(11) 0.0428(10) 0.0606(12) 0.0113(8) 0.0130(9) 0.0109(8) C6 0.0800(15) 0.0715(14) 0.0390(10) 0.0136(11) -0.0008(10) 0.0218(9) C17 0.0610(13) 0.0781(15) 0.0708(14) 0.0272(11) 0.0096(11) 0.0318(12) C15 0.0544(12) 0.0766(15) 0.0666(14) 0.0222(11) 0.0154(10) 0.0123(11) C28 0.0738(14) 0.0419(10) 0.0593(12) 0.0066(9) 0.0099(10) -0.0009(9) C36 0.0653(14) 0.0874(17) 0.0727(15) 0.0004(12) -0.0036(12) 0.0434(13) C16 0.0696(14) 0.0817(16) 0.0855(17) 0.0371(13) 0.0177(13) 0.0278(14) C37 0.0603(13) 0.0760(16) 0.107(2) 0.0275(12) 0.0267(13) 0.0371(15) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 -2 31401.7 472.185 2 0 0 -3 56404.5 794.724 2 0 0 -4 20432.4 560.713 2 0 0 -5 12925.6 516.222 2 0 0 -6 53274.6 1195.37 2 0 0 -6 52972.7 875.604 19 0 0 6 52973.9 965.675 23 0 0 7 2452.71 235.568 23 0 0 -7 3139.09 241.74 19 0 0 -8 2035.85 215.008 19 0 0 -8 1958.55 207.908 20 0 0 -9 20587.9 723.677 20 0 0 -9 22393.4 757.283 19 0 0 -10 8494.88 482.834 20 0 0 10 8326.01 279.398 24 0 0 -10 8700.99 494.382 19 0 0 11 126.556 47.7485 24 0 0 12 891.356 90.6874 24 0 0 13 -36.9227 30.0414 24 0 -1 13 810.942 78.0902 24 0 -1 12 467.629 73.0838 24 0 -1 11 10630.8 318.414 24 0 1 -11 10013.7 523.165 20 0 1 -11 11535.6 566.376 19 0 1 -10 1296.02 194.8 19 0 1 -10 992.606 172.712 20 0 1 -9 7501.6 432.225 19 0 1 -8 2346.69 220.534 19 0 1 -7 3756.18 256.56 19 0 1 -6 19576.6 520.65 19 0 1 -6 19310.8 700.475 2 0 -1 6 19184.7 539.219 13 0 1 -5 1713.34 190.778 2 0 1 -4 3665.84 240.725 2 0 1 -3 15604.3 422.42 2 0 1 -2 121441 649.781 1 0 1 -1 16534.2 241.17 1 0 -1 0 23792.8 249.087 32 0 1 1 74982.5 521.103 1 0 -1 -1 75362 628.529 2 0 -1 -2 4653.78 201.425 2 0 1 2 4361.91 121.164 1 0 -1 -3 189.446 65.022 2 0 -1 -4 11816.4 449.564 2 0 1 5 4323.41 264.957 23 0 -1 -5 4279.74 313.956 2 0 -1 -6 7749.36 475.249 2 0 -1 -6 7738.77 350.046 20 0 1 6 7026.95 381.125 23 0 -1 -6 7656.67 343.792 19 0 -1 -7 23.0068 40.9366 19 0 1 7 -9.66418 47.2384 23 0 -1 -7 -53.6823 55.6007 20 0 -1 -8 10076.4 485.39 19 0 -1 -8 9491.19 465.17 20 0 -1 -9 4199.65 337.639 19 0 -1 -9 3876.07 322.139 20 0 -1 -10 1145.01 184.144 20 0 1 10 1317.65 110.112 24 0 1 11 2915.25 161.126 24 0 1 12 1347.67 101.753 24 0 1 13 410.842 50.6897 24 0 -2 14 1087.35 73.707 24 0 -2 13 -13.0717 37.1502 24 0 -2 12 966.685 102.229 27 0 -2 12 824.483 90.7083 24 0 2 -11 5317.55 385.36 20 0 -2 11 5348.92 232.487 27 0 2 -11 5508.25 387.648 19 0 -2 11 4984.55 221.117 24 0 2 -10 990.839 168.846 19 0 2 -9 3092.56 277.063 19 0 2 -8 78.9981 44.3829 19 0 -2 8 2456.63 296.55 13 0 -2 7 -9.22823 47.8712 4 0 -2 7 211.56 127.577 13 0 -2 6 25989.4 625.939 13 0 -2 6 26834.9 679.891 4 0 2 -6 26841.4 832.684 2 0 2 -5 10799.3 470.712 2 0 2 -4 2357.03 196.79 2 0 2 -3 31.3489 27.4824 1 0 2 -2 4951.4 189.799 1 0 -2 1 8273.66 229.998 18 0 2 0 112816 913.747 1 0 -2 0 111228 773.654 32 0 2 1 327497 1560.81 1 0 -2 -1 326324 1601.78 32 0 -2 -1 325263 1642 2 0 -2 -2 59.663 38.6169 2 0 2 2 66.2476 29.8567 1 0 -2 -2 29.5651 44.5233 32 0 -2 -3 805.232 109.669 2 0 -2 -4 1674.29 181.198 2 0 -2 -5 361.472 75.2551 19 0 -2 -5 332.761 93.1828 2 0 -2 -5 416.76 82.1761 20 0 2 5 400.377 97.9943 23 0 -2 -6 719.274 115.253 19 0 2 6 753.543 142.881 23 0 -2 -6 700.862 114.643 20 0 -2 -7 3239.61 260.063 20 0 -2 -7 3459.91 266.045 19 0 -2 -8 11.1658 44.3103 20 0 -2 -9 254.115 100.209 20 0 -2 -10 630.514 139.935 20 0 2 10 575.529 74.3288 30 0 2 10 529.157 71.8951 24 0 2 11 39.5788 30.104 24 0 2 12 142.566 37.257 24 0 -3 14 -18.3114 24.4352 24 0 -3 13 52.8268 39.4023 27 0 -3 13 36.3992 33.5807 24 0 -3 12 93.5937 43.8058 24 0 -3 12 168.261 52.0057 27 0 3 -11 -150.709 72.6724 19 0 -3 11 -19.2604 36.2391 24 0 3 -10 817.877 147.779 19 0 3 -9 1307.96 182.548 19 0 -3 8 38.2416 56.8509 4 0 -3 8 755.613 182.379 13 0 -3 7 3391.38 282.052 4 0 -3 7 3131.72 238.742 13 0 -3 6 336.651 84.9816 4 0 3 -6 320.75 100.107 2 0 -3 6 189.574 54.8338 13 0 3 -5 36545.8 899.824 2 0 3 -4 2959.95 229.186 2 0 3 -4 2819.97 180.021 1 0 3 -3 81734.4 953.73 1 0 3 -2 75.5135 48.9891 1 0 -3 1 276958 1556.5 18 0 3 0 583692 2588.73 1 0 -3 -1 93393.4 971.239 32 0 3 1 89796.5 1027.39 1 0 -3 -2 1544.59 156.21 2 0 -3 -2 1775.24 158.341 32 0 3 2 1621.24 137.672 1 0 -3 -3 18432.9 572.958 2 0 -3 -3 18683.2 592.222 32 0 -3 -4 40873.3 723.087 20 0 -3 -4 39812.4 966.681 32 0 3 4 39442.1 830.062 23 0 -3 -4 40717.4 948.007 2 0 -3 -5 3631.96 336.022 32 0 -3 -5 4190.13 256.504 20 0 -3 -6 18826.1 595.354 20 0 -3 -7 632.609 123.564 20 0 -3 -8 1734.08 214.679 20 0 3 9 1153.09 104.113 30 0 -3 -9 1269.71 192.282 20 0 -3 -9 1037.7 179.271 3 0 3 9 1148.98 101.145 24 0 3 10 19.6229 30.9806 24 0 3 10 -56.1015 39.7465 30 0 3 11 306.078 54.5536 30 0 3 11 197.709 40.8808 24 0 3 12 -39.2414 26.8384 24 0 -4 14 1685.77 92.029 24 0 -4 13 111.439 46.4417 27 0 -4 13 28.5166 29.8318 24 0 -4 12 821.71 97.0248 27 0 -4 12 618.253 77.4008 24 0 -4 11 785.604 94.1433 26 0 -4 11 681.826 83.5908 24 0 -4 11 702.205 90.9994 27 0 4 -11 613.552 133.433 19 0 4 -10 1590.37 214.062 19 0 -4 9 2516.76 324.458 13 0 -4 9 98.7529 74.5399 4 0 -4 8 730.505 154.678 4 0 -4 8 409.431 80.3789 13 0 -4 7 180.241 73.5539 13 0 -4 7 260.469 94.3301 4 0 -4 6 25820.2 649 13 0 4 -6 25242.3 861.547 2 0 -4 6 25874.8 726.126 4 0 4 -5 15710.5 620.43 2 0 -4 5 16449.1 528.499 4 0 4 -4 29625 680.266 1 0 4 -3 6325.11 314.216 1 0 -4 2 6444.76 297.873 18 0 4 -2 7743.05 349.604 1 0 -4 1 17891.4 451.474 18 0 4 -1 17956.3 531.412 1 0 4 0 35404.6 755.455 1 0 -4 0 37722.5 655.233 18 0 4 1 13724.8 473.7 1 0 -4 -1 14102.3 424.928 32 0 -4 -2 12132.5 452.18 32 0 4 2 13585.9 467.466 1 0 -4 -3 3545.68 221.415 3 0 -4 -3 3484.17 276.761 32 0 -4 -3 3845.77 221.086 20 0 -4 -4 2813.96 214.276 3 0 -4 -4 2346.25 190.362 20 0 -4 -5 417.979 97.5025 3 0 -4 -5 311.548 83.0072 20 0 -4 -6 -32.3787 50.6903 3 0 -4 -6 171.352 63.6371 20 0 -4 -7 14109.4 600.528 3 0 -4 -7 12897.9 559.266 20 0 -4 -8 18241.3 694.138 20 0 4 8 19872.6 411.771 30 0 -4 -9 257.661 97.6859 20 0 4 9 321.06 53.6497 24 0 4 9 286.809 56.5516 30 0 4 10 95.7171 38.835 30 0 4 10 96.2616 31.8638 24 0 4 11 2900.4 127.348 24 0 4 11 2939.2 136.714 30 0 -5 14 384.24 44.4136 24 0 -5 13 84.7153 33.9865 24 0 -5 13 172.582 44.0976 26 0 -5 13 182.558 50.6144 27 0 -5 12 123.898 41.1353 24 0 -5 12 71.4046 37.688 26 0 -5 12 57.3778 45.4015 27 0 5 -11 948.183 162.909 19 0 -5 11 922.821 99.9442 26 0 -5 11 805.875 88.6822 24 0 -5 11 912.776 100.562 27 0 -5 10 2171.46 151.857 26 0 -5 10 1988.88 145.527 27 0 5 -10 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70.4056 30.3546 7 -2 -11 -4 2449.26 108.687 7 -2 -12 10 24.7505 24.6151 5 -2 -12 9 1158.26 87.2876 5 -2 -12 8 348.857 46.7114 14 -2 -12 8 360.908 55.6709 5 -2 -12 7 4796.39 185.742 5 -2 -12 7 4677.87 165.657 14 -2 -12 6 1973.02 119.687 5 -2 -12 6 1906.18 106.404 16 -2 -12 6 1904.38 111.43 14 -2 -12 5 139.532 35.9383 16 -2 -12 5 166.097 43.1532 14 -2 -12 4 629.009 66.2109 14 -2 -12 4 650.048 70.2125 16 -2 -12 3 -7.09691 28.3775 14 -2 -12 3 4.4605 28.4114 16 -2 -12 2 340.634 52.7051 16 -2 -12 1 -1.59933 23.4572 16 -2 -12 0 97.1407 31.2917 16 -2 -12 -2 1048.84 68.0741 7 -2 -13 7 1152.85 77.355 5 -2 -13 6 135.179 28.3696 16 -2 -13 5 8.37763 21.2107 16 -2 -13 4 -0.401 22.1693 16 -2 -13 3 5.23656 20.1807 16 -2 -13 2 573.538 54.1642 16 -2 -13 1 1106.34 67.8695 16 3 -13 -2 351.013 44.525 7 3 -13 -1 -17.0549 21.3586 7 3 -13 0 271.561 45.2277 7 3 -13 0 273.782 40.4771 16 3 -13 1 444.081 55.198 7 3 -13 1 352.391 46.8566 16 3 -13 2 542.439 60.4605 16 3 -13 2 486.33 60.9191 5 3 -13 3 67.5589 33.467 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38.8799 30 3 -11 -1 158.57 42.8276 7 3 -11 0 1512.76 115.378 7 3 -11 0 1512.7 106.14 16 3 -11 1 913.338 86.66 16 3 -11 1 986.818 94.4315 7 3 -11 2 627.686 72.2923 16 3 -11 2 545.707 67.5253 7 3 -11 3 1287.01 103.094 16 3 -11 4 146.18 43.2777 16 3 -11 5 308.576 50.4731 16 3 -11 5 410.085 65.8944 5 3 -11 6 1.15594 34.1227 5 3 -11 7 619.535 77.1114 26 3 -11 7 735.156 76.8846 5 3 -11 8 885.676 87.0483 26 -3 11 -8 1052.24 81.7844 17 3 -11 9 62.4115 35.6065 26 -3 11 -9 83.8905 30.377 17 3 -11 10 1107.58 79.2717 26 -3 11 -10 1246.79 70.6324 17 -3 10 7 19.7605 23.1081 30 -3 10 6 663.322 66.4341 30 3 -10 -6 649.217 64.3192 7 3 -10 -5 31.1769 26.8886 7 -3 10 5 59.7815 32.5178 30 -3 10 4 491.828 59.881 30 3 -10 -4 550.129 71.1283 7 3 -10 -3 2565.48 149.05 7 -3 10 3 2553.16 135.881 30 3 -10 -2 -0.72028 34.3783 7 3 -10 -2 14.5013 57.7888 6 -3 10 2 -35.5715 35.6974 30 3 -10 -1 575.049 76.5061 7 -3 10 1 598.111 69.0766 30 3 -10 -1 431.38 122.74 6 3 -10 0 7146.31 480.983 6 3 -10 0 7158.85 227.304 16 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3 -6 -8 461.129 124.838 6 -3 6 8 512.965 68.3307 24 -3 6 8 450.366 62.1107 30 3 -6 -7 899.761 175.365 6 3 -6 -7 922.802 166.732 21 -3 6 7 892.631 84.684 30 -3 6 7 758.287 79.6262 24 3 -6 -6 698.369 152.171 6 3 -6 -6 697.437 141.849 21 3 -6 -5 354.227 104.213 21 3 -6 -5 422.707 103.769 6 3 -6 -4 1134.34 165.567 6 3 -6 -4 1169.4 157.428 21 3 -6 -3 2265.26 204.165 21 3 -6 -3 2475.31 223.194 6 3 -6 -2 115.151 47.0731 6 3 -6 -2 77.8485 42.9826 21 3 -6 -1 6059.15 302.094 21 3 -6 -1 6482.71 325.747 6 3 -6 -1 5968.33 424.005 18 3 -6 0 1644.06 157.535 21 3 -6 0 1986.5 177.734 6 3 -6 0 1710.16 222.243 18 3 -6 1 1922.93 174.25 6 3 -6 1 1744.69 233.171 18 3 -6 1 1855.04 170.272 21 3 -6 2 1525.56 164.851 6 3 -6 2 1281.14 146.934 21 3 -6 2 1402.93 226.528 18 3 -6 3 2275.23 210.909 21 3 -6 4 2892.41 250.387 21 3 -6 5 306.966 98.4709 21 3 -6 6 4811.72 373.268 21 3 -6 6 5330.23 397.783 4 3 -6 7 116.356 91.5897 21 3 -6 7 140.669 89.8745 4 3 -6 8 8634 554.14 4 3 -6 9 52.7931 32.2966 26 -3 6 -9 157.312 82.3309 19 -3 6 -9 71.6899 27.0886 17 3 -6 10 35.4276 34.0108 26 -3 6 -10 6.48626 28.4857 17 3 -6 11 1862.87 136.887 27 3 -6 12 168.811 44.5383 27 3 -6 12 81.1418 34.536 24 -3 5 12 205.342 35.3828 25 -3 5 12 306.389 40.2363 24 -3 5 11 18.569 27.0704 24 -3 5 10 1604.46 110.065 24 -3 5 9 228.903 51.9793 24 3 -5 -8 -130.209 77.0927 21 -3 5 8 57.0646 33.7587 24 3 -5 -8 -59.2822 59.6797 20 -3 5 8 48.1728 31.3527 30 3 -5 -7 2066.84 232.31 21 3 -5 -7 2056.42 225.254 20 3 -5 -6 114.562 72.7355 21 3 -5 -6 113.269 77.967 20 3 -5 -5 5943.92 347.842 21 3 -5 -5 5081.99 311.705 20 3 -5 -4 4862.84 296.104 21 3 -5 -3 5365.67 291.758 21 3 -5 -3 5884.42 314.894 6 3 -5 -2 65.874 42.3921 21 3 -5 -2 61.3344 53.9331 18 3 -5 -2 5.23107 39.9065 6 3 -5 -1 688.298 98.2181 21 3 -5 -1 677.952 134.673 18 3 -5 -1 760.199 102.103 6 3 -5 0 55963.6 831.571 21 3 -5 0 55799.6 1164.64 18 3 -5 1 6103.7 395.617 18 3 -5 1 5791.02 278.513 21 3 -5 2 69222.7 1024.63 21 3 -5 2 67139.2 1404.47 18 3 -5 3 890.12 123.278 21 3 -5 4 16284.4 569.619 21 3 -5 5 9006.23 460.64 21 3 -5 6 1320.61 199.34 21 3 -5 6 1741.46 216.959 4 3 -5 7 15540.6 718.474 21 3 -5 7 17455 721.386 4 -3 5 -8 17491.8 652.968 19 3 -5 9 2654.8 162.904 26 -3 5 -9 2774.65 270.701 19 -3 5 -9 2738.05 138.235 17 -3 5 -10 1669.65 108.53 17 3 -5 11 2984.16 169.991 27 3 -5 11 2877.41 159.027 24 3 -5 12 27.0468 30.5002 24 3 -5 12 135.449 44.9697 27 3 -5 13 291.399 41.5375 24 -3 4 12 -35.697 30.9442 25 -3 4 12 1.13882 23.0156 24 -3 4 11 1150.05 93.2212 24 -3 4 10 2960.05 154.751 24 -3 4 9 412.673 62.5867 24 3 -4 -9 335.235 108.438 20 3 -4 -9 508.451 133.488 21 3 -4 -8 3523.12 308.452 21 3 -4 -8 3714.17 309.017 20 3 -4 -7 3805.43 303.091 21 3 -4 -7 3391.89 282.484 20 3 -4 -6 8759.78 427.643 21 3 -4 -6 8748.76 413.875 20 3 -4 -5 48130.8 931.123 21 3 -4 -5 44434.4 863.086 20 3 -4 -4 2609.94 207.166 21 3 -4 -4 3192.56 215.627 20 3 -4 -4 3109.46 306.542 32 3 -4 -3 142.268 49.3876 21 3 -4 -3 115.472 39.6802 20 3 -4 -3 178.904 71.7334 32 3 -4 -2 13832.7 407.007 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11.6837 28.9365 5 -8 -4 7 -4.71861 28.1275 15 -8 -4 7 22.14 30.4407 14 -8 -4 7 26.5452 25.5403 10 -8 -4 6 7.39213 29.5057 15 -8 -4 6 13.275 32.9481 14 -8 -4 6 10.1222 22.5029 10 -8 -4 5 890.537 87.2091 15 -8 -4 5 896.186 89.7169 14 -8 -4 5 944.614 193.309 22 -8 -4 5 887.862 77.8906 10 -8 -4 4 1944.86 122.808 15 -8 -4 4 1892.93 127.414 14 -8 -4 4 2155.12 293.197 22 -8 -4 4 1939.93 114.432 10 -8 -4 4 1990.69 127.956 16 -8 -4 3 439.285 64.976 16 -8 -4 3 410.865 64.788 14 -8 -4 3 259.502 122.492 22 -8 -4 2 771.166 81.9313 14 -8 -4 2 634.299 160.85 22 -8 -4 2 795.338 85.7433 16 -8 -4 1 788.662 173.018 22 -8 -4 1 983.331 94.4578 16 -8 -4 0 65.4953 36.4446 16 -8 -4 0 52.2385 63.0729 22 -8 -4 -1 22.3111 31.9061 16 -8 -4 -2 90.812 36.4125 9 -8 -4 -2 106.812 35.174 16 -8 -4 -3 1359.12 99.8966 29 -8 -4 -3 1461.97 102.443 9 -8 -4 -4 1504.84 101.393 29 -8 -4 -4 1393.15 92.2389 9 -8 -4 -5 151.315 33.5557 9 -8 -4 -5 128.107 33.7284 29 -8 -4 -6 -0.99708 17.674 29 -8 -5 10 1208.14 86.8325 15 -8 -5 10 1049.55 96.2813 5 -8 -5 10 1130.37 78.5167 10 -8 -5 9 1309.51 98.5547 15 -8 -5 9 1222.4 85.4992 10 -8 -5 9 1390.67 114.513 5 -8 -5 8 1022.16 92.629 15 -8 -5 8 960.883 85.4507 14 -8 -5 8 980.332 80.5106 10 -8 -5 8 937.051 94.9073 5 -8 -5 7 -9.00524 27.6511 15 -8 -5 7 42.8093 31.8237 14 -8 -5 7 -5.62984 25.6509 10 -8 -5 6 168.408 44.5361 15 -8 -5 6 196.891 46.45 14 -8 -5 6 199.47 96.9211 22 -8 -5 6 164.355 40.5733 10 -8 -5 5 3942.15 176.938 15 -8 -5 5 3842.57 180.314 14 -8 -5 4 2658.17 142.268 15 -8 -5 4 2645.67 150.816 14 -8 -5 4 2620.51 312.623 22 -8 -5 4 2544.22 145.225 16 -8 -5 3 951.366 92.3703 14 -8 -5 3 826.89 86.4882 16 -8 -5 2 5678.43 455.513 22 -8 -5 2 5034.63 207.022 16 -8 -5 1 282.101 54.5454 16 -8 -5 0 10832 285.524 9 -8 -5 0 10604.4 295.18 16 -8 -5 -1 4204.61 177.102 9 -8 -5 -1 4083.63 178.138 16 -8 -5 -2 233.556 45.6903 9 -8 -5 -3 169.206 38.0118 29 -8 -5 -3 188.077 42.9113 9 -8 -5 -4 118.67 32.8864 9 -8 -5 -4 123.735 34.5962 29 -8 -5 -5 64.903 22.5622 29 -8 -6 10 2327.65 116.228 15 -8 -6 10 2409.43 135.824 5 -8 -6 9 29.6993 28.2777 5 -8 -6 9 26.6624 30.9941 15 -8 -6 9 15.2085 21.0807 14 -8 -6 9 79.0677 30.4761 10 -8 -6 8 69.9717 37.373 15 -8 -6 8 75.4184 30.9371 14 -8 -6 8 42.1639 26.1207 10 -8 -6 7 147.691 39.1866 15 -8 -6 7 91.2535 33.6501 14 -8 -6 6 45.538 28.7402 15 -8 -6 6 135.536 40.4712 14 -8 -6 5 9.52746 23.5836 16 -8 -6 5 -5.33364 25.5398 15 -8 -6 5 9.01833 31.3717 14 -8 -6 4 1588.93 114.514 14 -8 -6 4 1574.56 114.413 16 -8 -6 3 15.8442 29.8048 16 -8 -6 3 17.2604 30.6929 14 -8 -6 2 7508.94 246.175 16 -8 -6 1 1143.53 90.0755 9 -8 -6 1 1126.66 98.094 16 -8 -6 0 204.342 46.3171 9 -8 -6 0 195.326 46.9576 16 -8 -6 -1 44.7812 36.2733 9 -8 -6 -1 -3.25395 27.2509 16 -8 -6 -2 1305.08 91.7406 9 -8 -6 -3 87.8564 28.9677 9 -8 -6 -4 0.73598 20.3075 9 -8 -7 10 -1.6881 25.0831 5 -8 -7 9 124.479 36.851 5 -8 -7 9 143.38 36.7659 15 -8 -7 9 158.189 35.3983 14 -8 -7 8 260.187 49.4685 15 -8 -7 8 167.511 38.3289 14 -8 -7 7 513.745 64.0555 15 -8 -7 7 377.859 58.6272 14 -8 -7 6 14.66 31.9057 15 -8 -7 6 60.1227 36.8115 14 -8 -7 5 535.205 64.1146 16 -8 -7 5 543.081 64.1076 15 -8 -7 5 694.335 75.7897 14 -8 -7 4 3422.68 157.907 14 -8 -7 4 3520.07 163.191 16 -8 -7 3 1123.57 90.8787 14 -8 -7 3 1102.78 95.1383 16 -8 -7 2 2877.56 148.72 16 -8 -7 1 456.794 56.7276 9 -8 -7 1 510.954 65.5036 16 -8 -7 0 1298.35 89.7569 9 -8 -7 0 1391.59 97.7658 16 -8 -7 -1 3790.07 146.885 9 -8 -7 -1 3715.3 142.551 16 -8 -7 -2 1437.79 85.8292 9 -8 -8 10 198.616 35.041 5 -8 -8 9 147.719 31.603 14 -8 -8 8 1115.12 81.2551 14 -8 -8 7 246.028 45.8016 14 -8 -8 6 83.2639 34.251 14 -8 -8 5 432.521 57.1345 14 -8 -8 5 565.161 63.7882 16 -8 -8 4 1114.92 87.1275 14 -8 -8 4 1249.84 93.195 16 -8 -8 3 138.961 39.7248 16 -8 -8 2 2649.56 132.023 16 -8 -8 1 192.408 42.4112 16 -8 -8 0 337.371 43.51 9 -8 -8 0 370.397 48.6202 16 -8 -8 -1 19.8093 19.4069 9 -8 -9 8 47.0793 22.7085 14 -8 -9 7 285.83 42.4844 14 -8 -9 6 691.982 62.7216 14 -8 -9 5 338.245 45.0617 16 -8 -9 5 329.177 43.6659 14 -8 -9 4 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60.2503 24 -9 8 3 214.494 44.7773 28 -9 8 2 221.908 42.604 28 -9 8 1 568.946 61.4396 28 -9 8 1 578.307 58.6743 8 -9 8 0 183.465 39.1417 28 -9 8 0 283.774 46.0543 8 -9 8 -1 4168.58 156.393 8 -9 8 -2 870.931 75.219 8 -9 8 -3 1206.39 84.9023 8 -9 8 -4 287.48 44.0999 29 -9 8 -4 208.461 38.2314 8 -9 8 -5 -5.11266 21.3446 29 -9 8 -5 45.1874 24.6236 8 -9 8 -6 48.1341 20.3543 29 -9 8 -6 91.1226 24.2039 8 -9 7 8 -4.55457 17.8048 11 -9 7 7 14.3382 21.7823 11 -9 7 6 313.102 44.6281 28 -9 7 6 329.97 47.1794 11 -9 7 5 57.46 28.6587 11 -9 7 4 2069.82 114.168 11 -9 7 3 614.652 66.5126 28 -9 7 3 638.391 66.9163 11 -9 7 2 290.253 46.727 28 -9 7 1 219.815 43.7983 28 -9 7 0 1888.91 111.117 28 -9 7 -1 91.4283 35.0913 28 -9 7 -1 54.0157 27.2862 8 -9 7 -2 270.835 45.7932 8 -9 7 -3 607.616 62.4107 8 -9 7 -4 87.0046 34.0682 29 -9 7 -4 77.6841 28.9977 8 -9 7 -5 1479.44 89.2288 29 -9 7 -5 1301.88 84.7249 8 -9 7 -6 517.108 48.337 29 -9 6 9 9.5699 17.4277 11 -9 6 8 18.3015 23.9444 11 -9 6 7 8.72395 22.8076 11 -9 6 6 3981.68 151.658 28 -9 6 6 4103.06 160.49 11 -9 6 5 3069.46 141.405 28 -9 6 5 3319.32 147.84 11 -9 6 4 1277.27 94.0555 28 -9 6 4 1595.33 105.014 11 -9 6 3 2286.79 124.956 28 -9 6 3 2304.45 126.894 11 -9 6 2 2181.51 123.413 28 -9 6 2 2040.82 119.768 11 -9 6 1 1096.5 88.0406 28 -9 6 0 96.6759 36.2687 28 -9 6 -1 4341.05 166.123 28 -9 6 -2 3963.48 159.004 8 -9 6 -3 329.31 50.5477 29 -9 6 -3 350.925 51.3158 8 -9 6 -4 46.9812 30.0179 29 -9 6 -4 101.69 32.1379 8 -9 6 -5 106.792 32.7645 29 -9 6 -5 79.7175 28.9146 8 -9 6 -6 6.47288 19.4996 29 -9 6 -7 -17.2737 19.6956 29 -9 5 10 -2.9168 17.2288 11 -9 5 9 -23.9766 25.7406 11 -9 5 8 3.17259 25.338 11 -9 5 7 26.9949 27.4497 11 -9 5 6 18.7173 21.8869 28 -9 5 6 31.8433 33.3242 11 -9 5 5 734.88 71.5535 28 -9 5 5 771.911 77.6181 11 -9 5 4 674.521 72.9757 28 -9 5 4 716.615 74.7833 11 -9 5 3 782.997 77.8498 28 -9 5 3 765.338 75.5737 11 -9 5 2 457.525 60.2398 28 9 -5 -2 477.709 129.973 23 -9 5 2 411.266 56.5269 11 -9 5 1 40.2572 25.5927 28 9 -5 -1 85.1072 85.1835 23 -9 5 0 66.05 35.1773 28 9 -5 0 55.5756 64.4792 23 -9 5 -1 259.212 43.673 28 9 -5 1 296.212 100.339 23 -9 5 -2 3327.37 152.454 29 -9 5 -3 5209.44 189.075 29 -9 5 -3 5440.84 186.518 8 -9 5 -4 3155.36 144.537 29 -9 5 -4 2918.26 134.76 8 -9 5 -5 170.26 41.5808 29 -9 5 -5 212.256 39.9957 8 -9 5 -6 4233.44 148.264 29 -9 5 -7 181.458 30.4334 29 -9 5 -7 209.454 34.2151 17 -9 4 10 15.0239 21.4252 11 -9 4 9 157.612 39.7529 11 -9 4 8 1044.26 86.0892 11 -9 4 7 706.809 75.0225 11 -9 4 6 108.144 34.5043 11 -9 4 5 35704.7 484.816 28 -9 4 5 35949.4 538.866 31 9 -4 -5 36993.5 996.527 23 -9 4 5 35842.9 503.14 11 -9 4 4 10974.9 274.743 28 9 -4 -4 10994.7 548.887 23 -9 4 4 11583.9 285.202 11 -9 4 3 4279.49 172.702 28 9 -4 -3 4188.3 341.349 23 -9 4 3 4194.71 169.451 11 -9 4 2 483.956 60.4492 28 9 -4 -2 458.658 121.754 23 -9 4 2 450.269 55.6277 11 -9 4 1 3422.6 154.634 28 9 -4 -1 3800.22 336.601 23 -9 4 1 3435.67 149.512 11 -9 4 0 1173.26 91.8753 28 9 -4 0 1096.84 180.605 23 -9 4 -1 410.75 58.1404 29 -9 4 -1 516.468 61.6655 28 9 -4 1 607.285 147.107 23 -9 4 -2 7410.9 227.552 29 -9 4 -2 8113.69 225.293 28 9 -4 2 7479.64 477.527 23 -9 4 -3 58.1436 31.3718 29 -9 4 -4 893.1 81.1254 29 -9 4 -4 853.91 74.8902 8 -9 4 -5 43.234 30.3867 29 -9 4 -6 177.857 38.9182 29 -9 4 -6 153.809 34.8671 17 -9 4 -7 77.4102 26.3769 29 -9 4 -7 75.2221 25.9799 17 -9 3 11 318.217 39.7166 11 -9 3 10 25.8605 28.0514 11 -9 3 9 -14.2473 28.2882 11 -9 3 8 -6.31477 27.2409 11 -9 3 7 1571.84 108.952 11 -9 3 6 2524.17 136.625 11 -9 3 5 1837.3 110.929 28 9 -3 -5 1842.75 217.222 23 -9 3 5 1796.98 115.806 11 -9 3 5 1712.72 122.063 31 -9 3 4 6988.31 217.51 28 9 -3 -4 6369.73 406.098 23 -9 3 4 6956.74 219.614 11 -9 3 3 10718.8 270.658 28 9 -3 -3 11599.6 553.938 23 -9 3 3 11020 269.987 11 -9 3 2 2417.02 130.972 28 9 -3 -2 2318.42 251.954 23 -9 3 1 517.355 64.6296 28 9 -3 -1 326.415 114.097 23 -9 3 0 1218.28 92.1917 28 9 -3 0 1107.36 182.646 23 -9 3 -1 1121.39 89.731 29 -9 3 -1 1095.86 87.9588 28 9 -3 1 1033.06 187.082 23 -9 3 -2 1211.68 95.8621 29 -9 3 -2 1330.05 94.8443 28 9 -3 2 1489.08 218.708 23 -9 3 -3 4837.78 184.727 29 -9 3 -4 4161.39 169.276 29 -9 3 -5 36.5619 29.9555 29 -9 3 -6 1109.58 81.745 29 -9 3 -6 1129.51 81.8956 17 -9 3 -7 1486.5 81.5866 29 -9 2 11 44.3456 26.4251 11 -9 2 10 -19.286 27.3576 11 -9 2 9 452 57.6864 11 -9 2 8 7.49208 26.2227 11 -9 2 7 933.091 83.7779 11 -9 2 6 3135.31 149.948 11 -9 2 5 3039.8 160.531 31 -9 2 5 3178.09 147.044 11 -9 2 4 9331.23 248.414 28 9 -2 -4 9654.68 480.278 23 -9 2 4 9393.82 281.064 31 -9 2 3 5968.8 200.433 28 9 -2 -3 6280.05 396.13 23 -9 2 3 6038.32 225.812 31 -9 2 2 106.453 29.85 28 9 -2 -2 187.234 94.7066 23 -9 2 2 113.714 43.9748 31 -9 2 1 1505.29 102.418 28 9 -2 -1 1642.21 223.825 23 -9 2 1 1495.31 113.556 31 -9 2 0 154.617 39.4171 28 9 -2 0 221.709 79.3838 23 -9 2 0 215.938 49.1851 31 -9 2 -1 1145.47 90.2326 29 -9 2 -1 1201.39 93.4521 28 9 -2 1 1028.41 181.747 23 -9 2 -2 1258.26 96.8127 29 -9 2 -2 1239.76 94.5985 28 9 -2 2 1388.51 217.673 23 -9 2 -3 -17.6788 31.5762 29 -9 2 -3 -2.64005 28.935 28 -9 2 -4 4915.47 184.107 29 -9 2 -5 3463.84 148.174 29 -9 2 -5 3670.34 153.62 17 -9 2 -6 462.312 54.123 29 -9 2 -7 233.557 37.3663 29 -9 1 12 25.634 18.5616 11 -9 1 12 -33.7445 20.2867 10 -9 1 11 102.53 28.7535 11 -9 1 10 4372.79 165.516 11 -9 1 9 6.1848 23.0799 11 -9 1 8 1332.82 101.912 15 -9 1 8 1270.57 95.6612 11 -9 1 7 2712.91 136.521 11 -9 1 6 3645.77 148.521 10 -9 1 6 3508.14 169.578 31 -9 1 5 17292.9 382.969 31 -9 1 4 20879.4 365.01 28 -9 1 4 20121.8 413.675 31 9 -1 -2 1509.86 198.364 23 -9 1 1 5146.88 188.927 28 9 -1 -1 5212.19 383.804 23 -9 1 1 4986.75 201.125 31 -9 1 0 214.508 47.9202 28 9 -1 0 97.4709 68.8836 23 -9 1 0 153.464 42.9085 31 -9 1 -1 2507.56 130.484 29 -9 1 -1 2382.31 130.528 28 9 -1 1 2741.59 295.612 23 -9 1 -2 2401.82 131.026 29 -9 1 -2 2491.36 132.799 28 9 -1 2 2446.46 279.533 23 -9 1 -3 123.713 38.4514 29 -9 1 -4 28.6297 29.785 29 -9 1 -5 117.093 35.9203 29 -9 1 -6 452.011 54.0377 29 -9 1 -7 120.659 27.8883 29 -9 0 12 221.369 34.2027 11 -9 0 12 230.654 33.9307 10 -9 0 11 303.306 42.534 11 -9 0 10 319.61 47.1594 11 -9 0 9 1032.59 85.2172 15 -9 0 9 1034.15 82.9469 11 -9 0 8 419.826 61.0744 15 -9 0 7 921.755 89.538 15 -9 0 7 801.747 183.243 22 -9 0 7 1081.75 85.4243 10 -9 0 6 1945.55 282.3 22 -9 0 6 1889.54 110.957 10 -9 0 6 1903.46 130.209 31 -9 0 5 3378.93 144.777 10 -9 0 5 3044.21 163.744 31 -9 0 4 3858.35 378.915 22 -9 0 4 4379.59 194.678 31 -9 0 3 3008.67 141.821 28 -9 0 3 3080.42 161.949 31 -9 0 3 3170.02 336.585 22 -9 0 2 443.09 57.7381 28 -9 0 2 390.08 114.136 22 -9 0 2 385.169 58.9059 31 -9 0 1 229.827 45.9682 28 -9 0 1 272.476 115.08 22 -9 0 1 199.317 44.7936 31 -9 0 0 -20.8881 27.5812 28 9 0 0 -76.8681 69.1497 23 -9 0 -1 482.883 63.6627 28 9 0 1 298.489 111.079 23 -9 0 -2 343.906 52.5104 29 -9 0 -3 881.759 81.6864 29 -9 0 -3 974.18 86.9798 16 -9 0 -4 4902.01 181.437 29 -9 0 -5 993.595 80.7053 29 -9 0 -6 554.677 56.2588 29 -9 -1 12 4.98381 17.0102 11 -9 -1 12 18.8163 18.7088 10 -9 -1 11 7.1483 23.6699 10 -9 -1 10 1764.64 103.144 10 -9 -1 9 130.157 42.2589 26 -9 -1 9 125.287 38.7243 15 -9 -1 9 55.3095 24.4813 10 -9 -1 8 207.089 45.6264 15 -9 -1 8 183.033 41.1664 10 -9 -1 7 766.802 81.9135 15 -9 -1 7 801.235 75.547 10 -9 -1 6 903.15 90.4317 15 -9 -1 6 905.296 193.814 22 -9 -1 6 1060.51 83.9169 10 -9 -1 5 596.357 74.4291 15 -9 -1 5 583.717 63.5795 10 -9 -1 5 603.436 78.6337 31 -9 -1 4 1966.85 123.507 15 -9 -1 4 2137.15 115.463 10 -9 -1 4 2080.12 136.675 31 -9 -1 3 3132.1 146.478 28 -9 -1 3 3048.69 151.522 15 -9 -1 3 3315.7 347.4 22 -9 -1 3 3172.73 166.641 31 -9 -1 3 2963.34 154.203 16 -9 -1 2 853.133 86.6082 16 -9 -1 2 999.278 86.8964 28 -9 -1 2 880.253 184.585 22 -9 -1 2 833.797 85.0973 31 -9 -1 1 740.553 81.8929 16 -9 -1 1 842.41 81.1687 28 -9 -1 1 840.13 176.435 22 -9 -1 1 840.867 85.2874 31 -9 -1 0 175.348 43.4914 28 -9 -1 0 134.75 39.7782 16 -9 -1 0 179.457 97.7021 22 -9 -1 -1 660.538 163.598 22 -9 -1 -1 983.675 92.4845 16 -9 -1 -2 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-5 8 576.503 60.4655 15 -10 -5 8 525.826 56.177 14 -10 -5 7 4164.83 155.291 15 -10 -5 7 3874.11 153.667 14 -10 -5 6 148.577 36.6758 15 -10 -5 6 102.8 34.4222 14 -10 -5 5 61.176 31.7818 14 -10 -5 4 136.285 36.9648 16 -10 -5 4 147.346 38.4143 14 -10 -5 3 225.208 45.8835 16 -10 -5 3 292.488 45.3491 14 -10 -5 2 695.703 69.3055 16 -10 -5 1 517.834 57.6642 16 -10 -5 1 622.184 56.8448 9 -10 -5 0 1014.47 70.0443 9 -10 -5 0 947.047 71.0576 16 -10 -5 -1 181.9 32.2785 9 -10 -5 -1 96.2304 24.1059 16 -10 -6 9 -1.89088 17.4692 15 -10 -6 8 1.2768 19.8572 15 -10 -6 8 47.5651 22.8067 14 -10 -6 7 335.202 45.276 15 -10 -6 7 221.79 39.7486 14 -10 -6 6 29.5889 22.5505 15 -10 -6 6 59.0243 29.8438 14 -10 -6 5 975.308 75.1007 14 -10 -6 4 862.501 69.0064 14 -10 -6 4 807.262 68.7211 16 -10 -6 3 323.116 45.5631 16 -10 -6 2 132.593 35.0023 16 -10 -6 1 1878.77 85.3129 9 -10 -6 1 2004.58 96.1555 16 -10 -7 7 843.899 61.0336 14 -10 -7 6 4072.62 131.713 14 -10 -7 5 1338.91 75.7213 14 -10 -7 4 782.724 59.7571 16 -10 -7 3 2454.74 101.512 16 -11 8 2 25.8092 17.2779 28 -11 8 2 36.2939 23.9612 31 -11 8 1 -8.7686 15.8757 28 -11 8 1 -2.907 20.3679 31 -11 8 0 537.422 50.4569 31 -11 7 4 529.011 47.4115 28 -11 7 4 522.936 52.2044 31 -11 7 3 32.8864 20.6725 28 -11 7 3 4.4439 25.5714 31 -11 7 2 913.027 63.3979 28 -11 7 2 886.33 72.6734 31 -11 7 1 500.529 48.3874 28 -11 7 1 555.161 57.0065 31 -11 7 0 860.569 58.6764 29 -11 7 0 845.542 59.322 28 -11 7 0 876.961 69.5234 31 -11 7 -1 682.294 52.476 29 -11 7 -1 774.346 61.7946 31 -11 7 -2 811.661 56.3379 29 -11 6 6 364.361 38.5011 28 -11 6 5 91.4181 26.4521 28 -11 6 4 378.268 45.0254 28 -11 6 4 440.989 52.1876 31 -11 6 3 44.1169 25.866 28 -11 6 3 31.9633 28.3232 31 -11 6 2 71.5334 27.731 28 -11 6 2 56.946 31.6903 31 -11 6 1 124.819 32.8502 28 -11 6 1 189.481 42.4852 31 -11 6 0 856.968 64.8247 28 -11 6 0 879.268 72.5968 31 -11 6 -1 113.26 30.2729 29 -11 6 -1 140.755 30.5813 28 -11 6 -1 94.3006 25.1991 31 -11 6 -2 -1.46525 19.1495 29 -11 6 -3 48.4836 20.3189 29 -11 5 7 8.13841 17.5463 11 -11 5 6 92.3231 27.4259 11 -11 5 5 1176.1 75.7984 28 -11 5 5 1114.23 74.9678 11 -11 5 5 1068.01 80.8793 31 -11 5 4 346.45 47.0053 28 -11 5 4 381.15 56.2972 31 -11 5 3 891.666 72.6995 28 -11 5 3 863.822 80.2809 31 -11 5 2 424.696 53.3762 28 -11 5 2 487.932 62.4802 31 -11 5 1 2937.69 126.129 28 -11 5 1 2876.79 139.671 31 -11 5 0 724.608 63.6526 28 -11 5 0 799.169 72.0548 31 -11 5 -1 14.5408 19.4327 29 -11 5 -1 5.65448 20.201 28 -11 5 -1 14.0656 22.9464 31 -11 5 -2 379.276 43.9347 29 -11 5 -3 993.092 65.7441 29 -11 4 8 -18.2038 17.7463 15 -11 4 8 5.08032 17.2075 11 -11 4 7 231.027 35.7918 11 -11 4 6 213.001 35.912 11 -11 4 5 2285.76 108.329 28 -11 4 5 2280.89 106.869 11 -11 4 5 2440.26 127.764 31 -11 4 4 1390.97 89.6623 28 -11 4 4 1468.91 103.99 31 -11 4 3 881.605 74.2489 28 -11 4 3 924.23 87.0207 31 -11 4 2 1088.71 83.5706 28 -11 4 2 985.277 88.5993 31 -11 4 1 388.253 51.0507 28 -11 4 1 488.004 64.5057 31 -11 4 0 8135.24 212.613 28 -11 4 0 7835.2 223.813 31 -11 4 -1 4078.49 142.276 29 -11 4 -1 4326.48 149.041 28 -11 4 -2 -5.23886 19.849 29 -11 4 -3 14.582 20.2633 29 -11 4 -4 734.593 53.6396 29 -11 3 8 141.454 30.8722 15 -11 3 8 133.423 27.9914 11 -11 3 7 -8.42866 22.0524 15 -11 3 7 31.4569 19.7237 11 -11 3 6 949.874 67.871 11 -11 3 6 1026.48 83.635 31 -11 3 5 3693.55 140.445 28 -11 3 5 3740.32 162.054 31 -11 3 4 261.891 46.2477 28 -11 3 4 180.12 47.6343 31 -11 3 3 35.533 25.636 28 -11 3 3 3.828 32.9532 31 -11 3 2 293.496 46.12 28 -11 3 2 299.142 54.194 31 -11 3 1 36.6179 28.7727 28 -11 3 1 -13.4232 28.4655 31 -11 3 0 720.626 69.6433 28 -11 3 0 776.14 73.7874 31 -11 3 -1 441.339 55.0306 28 -11 3 -2 798.484 65.2047 29 -11 3 -3 2122.37 98.0262 29 -11 3 -3 2214.99 102.557 16 -11 3 -4 1373.99 73.0819 29 -11 2 9 107.633 26.4199 15 -11 2 9 88.0471 25.013 11 -11 2 8 -2.40699 21.4261 15 -11 2 7 450.861 55.688 15 -11 2 6 11450.7 271.206 15 -11 2 6 12191.2 286.5 31 -11 2 5 523.393 65.8097 31 -11 2 4 1772.87 102.993 28 -11 2 4 1941.42 125.208 31 -11 2 3 1296.03 92.9333 28 -11 2 3 1423.01 106.978 31 -11 2 2 2846.79 134.47 28 -11 2 2 2899.24 148.378 31 -11 2 1 1419.92 97.5495 28 -11 2 1 1519.57 106.422 31 -11 2 0 3057.26 137.24 28 -11 2 -1 5942.88 193.441 16 -11 2 -2 450.454 49.4461 29 -11 2 -2 429.819 53.6523 16 -11 2 -3 2522.69 106.57 29 -11 2 -3 2686.46 110.689 16 -11 1 9 114.127 28.5123 15 -11 1 9 110.179 25.165 10 -11 1 8 47.9291 26.0586 15 -11 1 7 278.885 47.5602 15 -11 1 6 12.2457 29.8435 15 -11 1 5 2273.25 124.093 15 -11 1 5 2204.15 131.9 31 -11 1 4 1892.4 106.063 28 -11 1 4 1993.95 116.223 15 -11 1 4 1924.42 125.006 31 -11 1 3 228.029 42.3416 28 -11 1 3 228.535 43.8157 16 -11 1 3 222.858 44.6151 15 -11 1 3 173.965 40.9996 31 -11 1 2 25.0392 23.6516 28 -11 1 2 -20.5574 25.7812 16 -11 1 2 1.77263 29.3882 31 -11 1 1 2602.3 129.129 28 -11 1 1 2739.48 138.546 31 -11 1 1 2375.68 130.407 16 -11 1 0 1758.55 111.591 16 -11 1 -1 433.68 59.0908 16 -11 1 -2 -0.59776 24.2936 16 -11 1 -3 322.387 40.0267 29 -11 1 -3 346.271 42.3769 16 -11 0 9 283.995 38.7021 15 -11 0 9 270.573 35.6494 10 -11 0 8 439.399 55.0946 15 -11 0 8 459.148 45.7693 10 -11 0 7 53.7261 28.5353 15 -11 0 7 69.169 27.5692 14 -11 0 7 70.5044 27.4365 10 -11 0 6 2149.83 118.923 15 -11 0 5 86.842 34.0883 15 -11 0 4 92.4584 30.153 28 -11 0 4 70.1427 31.4245 15 -11 0 3 -4.23725 28.2896 28 -11 0 3 3.01453 24.2217 16 -11 0 2 297.426 47.8713 28 -11 0 2 391.043 57.1559 16 -11 0 1 77.5928 33.0449 16 -11 0 0 2160.26 120.697 16 -11 0 -1 55.9628 34.3773 16 -11 0 -2 281.178 39.8078 16 -11 0 -3 1663.5 77.5362 9 -11 -1 9 382.406 45.5681 15 -11 -1 9 391.839 41.6952 10 -11 -1 8 269.869 43.9365 15 -11 -1 8 261.345 36.7513 10 -11 -1 7 35.0546 27.8137 15 -11 -1 7 37.7936 25.3961 14 -11 -1 7 72.9858 22.1952 10 -11 -1 6 1264.02 91.5887 15 -11 -1 6 1125.94 88.5004 14 -11 -1 5 1855.46 108.475 15 -11 -1 4 193.49 42.8481 15 -11 -1 3 81.2552 33.8267 16 -11 -1 2 593.826 68.7282 16 -11 -1 1 75.8265 32.7654 16 -11 -1 0 1896.02 109.423 16 -11 -1 -1 290.671 42.7813 16 -11 -1 -2 -19.2484 19.5057 16 -11 -2 9 900.906 64.9098 15 -11 -2 9 998.522 64.0747 10 -11 -2 8 15.185 23.8728 15 -11 -2 8 -36.0431 23.2289 14 -11 -2 8 -7.68342 21.0025 10 -11 -2 7 265.663 45.1711 15 -11 -2 7 187.855 38.7876 14 -11 -2 6 25.3265 27.9087 15 -11 -2 6 -34.2218 29.8961 14 -11 -2 5 224.623 42.8386 15 -11 -2 5 261.819 47.5123 14 -11 -2 4 1434.14 99.0057 14 -11 -2 4 1298.97 90.7889 16 -11 -2 3 412.266 55.7105 16 -11 -2 3 504.924 59.7384 14 -11 -2 2 -17.5447 27.9143 16 -11 -2 2 -14.1793 24.8202 14 -11 -2 1 246.5 45.5802 16 -11 -2 0 28.6873 26.6696 16 -11 -2 -1 87.0318 25.2895 9 -11 -2 -1 66.6907 27.4597 16 -11 -2 -2 252.888 32.6457 9 -11 -3 9 1324.71 75.012 15 -11 -3 8 168.613 33.987 15 -11 -3 8 171.637 32.3492 14 -11 -3 7 1165.73 79.1505 15 -11 -3 7 1168.82 81.4776 14 -11 -3 6 1473.45 90.4334 15 -11 -3 6 1473.65 94.9934 14 -11 -3 5 -23.8979 27.56 15 -11 -3 5 1.00439 27.0298 14 -11 -3 4 807.394 72.4588 14 -11 -3 4 825.449 70.347 16 -11 -3 3 30.2059 23.1376 16 -11 -3 3 16.4898 25.027 14 -11 -3 2 394.101 51.7373 16 -11 -3 1 45.7183 26.9779 16 -11 -3 0 58.4425 22.8144 9 -11 -3 0 76.1762 27.5588 16 -11 -3 -1 1.96216 17.8369 9 -11 -4 8 209.677 34.8288 15 -11 -4 8 282.526 37.8877 14 -11 -4 7 51.7716 24.6119 15 -11 -4 7 42.6808 22.9297 14 -11 -4 6 3412.7 124.065 15 -11 -4 6 3364.52 133.182 14 -11 -4 5 3.16656 22.5171 14 -11 -4 4 16.3802 19.1409 16 -11 -4 4 59.8983 25.3379 14 -11 -4 3 170.122 34.6295 16 -11 -4 3 236.522 36.916 14 -11 -4 2 -1.97661 17.2409 9 -11 -4 2 -10.3481 20.8935 16 -11 -4 1 -1.20602 16.6083 9 -11 -4 1 37.0648 22.6019 16 -11 -5 7 539.452 48.9657 14 -11 -5 6 22.6469 20.0321 14 -11 -5 5 110.024 28.6429 14 -11 -5 4 27.7979 17.8908 16 -11 -5 4 14.2319 17.3534 14 -11 -5 3 305.229 38.2065 16 -12 5 4 4.1595 16.1623 28 -12 5 4 -19.6635 22.286 31 -12 5 3 37.2706 20.5013 28 -12 5 3 43.8964 26.3048 31 -12 5 2 95.4906 25.9992 28 -12 5 2 113.876 31.3235 31 -12 5 1 17.6387 19.4727 28 -12 5 1 20.7667 21.9667 31 -12 4 6 103.851 26.2671 15 -12 4 5 40.0006 20.0361 28 -12 4 5 81.0651 25.503 15 -12 4 5 89.296 28.7155 31 -12 4 4 687.553 54.5298 28 -12 4 4 798.958 65.9387 31 -12 4 3 985.209 66.0639 28 -12 4 3 1027.59 76.2977 31 -12 4 2 1806.71 89.3176 28 -12 4 2 1977.92 102.206 31 -12 4 1 0.61579 18.9025 28 -12 4 1 -36.9403 23.4231 31 -12 4 0 539.365 47.5456 28 -12 4 0 460.144 45.9071 31 -12 4 -1 66.2897 25.8994 16 -12 3 6 884.645 64.2059 15 -12 3 5 1955.24 86.7782 28 -12 3 5 2027.97 98.9457 15 -12 3 5 2041.06 105.038 31 -12 3 4 27.2704 21.3049 28 -12 3 4 53.7034 28.5779 15 -12 3 4 -15.2369 26.4494 31 -12 3 3 1110.38 73.3209 28 -12 3 3 1117.81 72.2643 15 -12 3 3 1042.83 79.4061 31 -12 3 2 1229.47 76.9247 28 -12 3 2 1243.18 85.3495 31 -12 3 2 1245.72 79.7587 16 -12 3 1 1931.41 94.4627 28 -12 3 1 2000.42 100.76 31 -12 3 1 1814.38 95.7442 16 -12 3 0 4632.9 146.676 16 -12 3 -1 651.916 54.6259 16 -12 2 7 62.9726 23.7875 15 -12 2 6 1350.65 81.0473 15 -12 2 5 989.749 71.9272 15 -12 2 4 43.429 21.6332 28 -12 2 4 84.631 27.2095 15 -12 2 3 86.1646 29.0457 28 -12 2 3 50.0406 23.1755 16 -12 2 3 86.7342 34.0115 31 -12 2 2 -9.79622 23.7555 28 -12 2 2 1.42781 21.4924 16 -12 2 1 487.68 53.645 16 -12 2 0 -3.79097 26.2669 16 -12 2 -1 87.0316 26.8465 16 -12 1 7 396.504 46.1251 15 -12 1 6 10.042 19.406 15 -12 1 6 49.9783 28.0407 14 -12 1 5 4782.99 151.292 15 -12 1 4 88.8269 28.5984 15 -12 1 3 1176.38 77.8928 16 -12 1 2 841.946 67.8435 16 -12 1 1 1041.95 74.4955 16 -12 1 0 1455.63 84.1353 16 -12 0 7 2211.67 98.4832 15 -12 0 7 2055.41 93.4432 14 -12 0 6 1279.8 77.6716 15 -12 0 6 1391.75 83.9348 14 -12 0 5 61.1967 24.5394 15 -12 0 5 63.018 28.6122 14 -12 0 4 350.659 45.9617 14 -12 0 3 -31.977 21.5279 16 -12 0 3 11.9678 20.0707 14 -12 0 2 81.7041 25.1998 16 -12 0 2 122.184 30.0985 14 -12 0 1 277.064 41.4914 16 -12 0 0 -37.0806 23.7517 16 -12 -1 7 -21.3626 21.609 15 -12 -1 7 -2.74259 18.3889 14 -12 -1 6 149.768 30.5254 15 -12 -1 6 78.3291 25.7727 14 -12 -1 5 338.901 40.5373 15 -12 -1 5 293.599 43.0808 14 -12 -1 4 9.9995 21.577 14 -12 -1 3 50.0223 23.912 16 -12 -1 3 52.1401 21.7119 14 -12 -1 2 701.576 59.4804 16 -12 -1 1 96.5484 25.3923 16 -12 -2 6 95.8786 25.6956 14 -12 -2 5 544.166 52.6104 14 -12 -2 4 277.164 40.0788 14 -12 -2 3 167.544 29.8671 16 -12 -2 3 214.185 36.0784 14 -12 -2 2 46.6473 20.8258 16 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -4 -2 7 0.0978 5 -3 3 0.0460 0 7 0 0.0701 -4 -4 6 0.0833 -2 -7 4 0.0777 1 -7 -1 0.1055 5 0 -7 0.0845 -3 7 -2 0.0594 7 -1 -4 0.0761 -6 5 -1 0.0501 5 1 3 0.0588 2 1 -8 0.0832 -4 -6 4 0.0755 -3 6 -5 0.0469 -5 3 -4 0.0262 -6 -2 1 0.0535 -5 -3 -2 0.0503 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 O3 S1 O1 109.25(9) . . ? O2 S1 O1 103.37(9) . . ? O2 S1 O3 119.23(10) . . ? C26 S1 O1 104.26(8) . . ? C26 S1 O3 109.02(10) . . ? C26 S1 O2 110.56(9) . . ? C8 O1 S1 120.48(11) . . ? C1 N1 C9 118.13(15) . . ? C36 N2 C31 115.30(19) . . ? C37 N2 C31 115.31(17) . . ? C37 N2 C36 110.5(2) . . ? C11 C12 C25 122.78(16) . . ? C13 C12 C25 119.88(16) . . ? C13 C12 C11 117.33(16) . . ? C20 C25 C12 119.28(17) . . ? C24 C25 C12 123.10(16) . . ? C24 C25 C20 117.56(17) . . ? C8 C9 N1 119.76(16) . . ? C4 C9 N1 123.15(16) . . ? C4 C9 C8 117.08(16) . . ? C31 C30 C35 119.35(16) . . ? C29 C30 C35 119.10(17) . . ? C29 C30 C31 121.50(18) . . ? H11 C11 C12 116.78(9) . . ? C10 C11 C12 126.44(16) . . ? C10 C11 H11 116.78(11) . . ? H10 C10 C11 117.18(11) . . ? C1 C10 C11 125.64(17) . . ? C1 C10 H10 117.18(10) . . ? C9 C8 O1 117.53(15) . . ? C7 C8 O1 119.75(17) . . ? C7 C8 C9 122.49(18) . . ? C34 C35 C30 119.13(16) . . ? C26 C35 C30 116.98(16) . . ? C26 C35 C34 123.88(17) . . ? C18 C13 C12 119.89(17) . . ? C14 C13 C12 122.87(17) . . ? C14 C13 C18 117.20(18) . . ? C10 C1 N1 115.60(15) . . ? C2 C1 N1 122.60(16) . . ? C2 C1 C10 121.69(16) . . ? C30 C31 N2 118.34(17) . . ? C32 C31 N2 122.97(18) . . ? C32 C31 C30 118.67(17) . . ? C19 C20 C25 119.71(18) . . ? C21 C20 C25 118.90(19) . . ? C21 C20 C19 121.38(18) . . ? H24 C24 C25 119.42(10) . . ? C23 C24 C25 121.16(19) . . ? C23 C24 H24 119.42(13) . . ? C3 C4 C9 116.68(16) . . ? C5 C4 C9 119.91(19) . . ? C5 C4 C3 123.41(19) . . ? C34 C33 H33 119.08(12) . . ? C32 C33 H33 119.08(11) . . ? C32 C33 C34 121.84(18) . . ? C33 C34 C35 119.59(18) . . ? H34 C34 C35 120.21(11) . . ? H34 C34 C33 120.21(12) . . ? C19 C18 C13 119.34(18) . . ? C17 C18 C13 118.9(2) . . ? C17 C18 C19 121.71(19) . . ? C35 C26 S1 121.74(14) . . ? C27 C26 S1 115.92(15) . . ? C27 C26 C35 122.25(18) . . ? H2 C2 C1 120.43(10) . . ? C3 C2 C1 119.14(18) . . ? C3 C2 H2 120.43(12) . . ? C33 C32 C31 121.22(18) . . ? H32 C32 C31 119.39(12) . . ? H32 C32 C33 119.39(11) . . ? C18 C19 C20 121.81(18) . . ? H19 C19 C20 119.10(11) . . ? H19 C19 C18 119.10(11) . . ? H7 C7 C8 120.44(13) . . ? C6 C7 C8 119.1(2) . . ? C6 C7 H7 120.44(12) . . ? H14 C14 C13 119.27(11) . . ? C15 C14 C13 121.5(2) . . ? C15 C14 H14 119.27(14) . . ? C2 C3 C4 120.17(18) . . ? H3 C3 C4 119.92(11) . . ? H3 C3 C2 119.92(12) . . ? H23 C23 C24 119.53(13) . . ? C22 C23 C24 120.9(2) . . ? C22 C23 H23 119.53(13) . . ? H5 C5 C4 119.82(13) . . ? C6 C5 C4 120.4(2) . . ? C6 C5 H5 119.82(12) . . ? H27 C27 C26 120.14(12) . . ? C28 C27 C26 119.73(19) . . ? C28 C27 H27 120.14(12) . . ? H21 C21 C20 119.40(12) . . ? C22 C21 C20 121.2(2) . . ? C22 C21 H21 119.40(12) . . ? C21 C22 C23 120.21(19) . . ? H22 C22 C23 119.89(13) . . ? H22 C22 C21 119.89(12) . . ? H29 C29 C30 119.23(12) . . ? C28 C29 C30 121.53(19) . . ? C28 C29 H29 119.23(12) . . ? C5 C6 C7 120.93(19) . . ? H6 C6 C7 119.53(12) . . ? H6 C6 C5 119.53(12) . . ? H17 C17 C18 119.32(13) . . ? C16 C17 C18 121.4(2) . . ? C16 C17 H17 119.32(14) . . ? H15 C15 C14 119.54(14) . . ? C16 C15 C14 120.9(2) . . ? C16 C15 H15 119.54(14) . . ? C29 C28 C27 120.27(19) . . ? H28 C28 C27 119.86(12) . . ? H28 C28 C29 119.86(12) . . ? H36a C36 N2 109.5 . . ? H36b C36 N2 109.5 . . ? H36b C36 H36a 109.5 . . ? H36c C36 N2 109.5 . . ? H36c C36 H36a 109.5 . . ? H36c C36 H36b 109.5 . . ? C15 C16 C17 120.1(2) . . ? H16 C16 C17 119.93(14) . . ? H16 C16 C15 119.93(14) . . ? H37a C37 N2 109.5 . . ? H37b C37 N2 109.5 . . ? H37b C37 H37a 109.5 . . ? H37c C37 N2 109.5 . . ? H37c C37 H37a 109.5 . . ? H37c C37 H37b 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 S1 O1 1.5954(14) . ? S1 O3 1.4270(15) . ? S1 O2 1.4234(16) . ? S1 C26 1.7657(19) . ? O1 C8 1.415(2) . ? N1 C9 1.360(2) . ? N1 C1 1.322(2) . ? N2 C31 1.418(2) . ? N2 C36 1.458(3) . ? N2 C37 1.462(3) . ? C12 C25 1.416(2) . ? C12 C11 1.476(2) . ? C12 C13 1.416(3) . ? C25 C20 1.442(2) . ? C25 C24 1.429(3) . ? C9 C8 1.415(3) . ? C9 C4 1.418(3) . ? C30 C35 1.428(3) . ? C30 C31 1.443(2) . ? C30 C29 1.414(3) . ? C11 H11 0.9300 . ? C11 C10 1.327(2) . ? C10 H10 0.9300 . ? C10 C1 1.471(2) . ? C8 C7 1.365(3) . ? C35 C34 1.419(2) . ? C35 C26 1.428(2) . ? C13 C18 1.435(3) . ? C13 C14 1.432(3) . ? C1 C2 1.423(2) . ? C31 C32 1.367(3) . ? C20 C19 1.388(3) . ? C20 C21 1.426(3) . ? C24 H24 0.9300 . ? C24 C23 1.359(3) . ? C4 C3 1.410(3) . ? C4 C5 1.416(3) . ? C33 H33 0.9300 . ? C33 C34 1.361(3) . ? C33 C32 1.400(3) . ? C34 H34 0.9300 . ? C18 C19 1.392(3) . ? C18 C17 1.427(3) . ? C26 C27 1.367(3) . ? C2 H2 0.9300 . ? C2 C3 1.358(3) . ? C32 H32 0.9300 . ? C19 H19 0.9300 . ? C7 H7 0.9300 . ? C7 C6 1.406(3) . ? C14 H14 0.9300 . ? C14 C15 1.354(3) . ? C3 H3 0.9300 . ? C23 H23 0.9300 . ? C23 C22 1.414(3) . ? C5 H5 0.9300 . ? C5 C6 1.358(3) . ? C27 H27 0.9300 . ? C27 C28 1.401(3) . ? C21 H21 0.9300 . ? C21 C22 1.351(3) . ? C22 H22 0.9300 . ? C29 H29 0.9300 . ? C29 C28 1.362(3) . ? C6 H6 0.9300 . ? C17 H17 0.9300 . ? C17 C16 1.348(4) . ? C15 H15 0.9300 . ? C15 C16 1.407(4) . ? C28 H28 0.9300 . ? C36 H36a 0.9600 . ? C36 H36b 0.9600 . ? C36 H36c 0.9600 . ? C16 H16 0.9300 . ? C37 H37a 0.9600 . ? C37 H37b 0.9600 . ? C37 H37c 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 S1 O1 C8 C9 112.55(13) . . . . ? S1 O1 C8 C7 -72.79(15) . . . . ? S1 C26 C35 C30 -176.85(14) . . . . ? S1 C26 C35 C34 2.43(19) . . . . ? S1 C26 C27 C28 174.57(16) . . . . ? O1 C8 C9 N1 -7.51(18) . . . . ? O1 C8 C9 C4 172.70(15) . . . . ? O1 C8 C7 C6 -175.55(18) . . . . ? N1 C9 C8 C7 177.99(16) . . . . ? N1 C9 C4 C3 3.1(2) . . . . ? N1 C9 C4 C5 -176.84(18) . . . . ? N1 C1 C10 C11 176.39(16) . . . . ? N1 C1 C2 C3 3.5(2) . . . . ? N2 C31 C30 C35 177.28(16) . . . . ? N2 C31 C30 C29 -5.3(2) . . . . ? N2 C31 C32 C33 -178.09(18) . . . . ? C12 C25 C20 C19 -0.13(19) . . . . ? C12 C25 C20 C21 -179.37(16) . . . . ? C12 C25 C24 C23 178.69(18) . . . . ? C12 C11 C10 C1 169.45(17) . . . . ? C12 C13 C18 C19 1.6(2) . . . . ? C12 C13 C18 C17 -177.28(19) . . . . ? C12 C13 C14 C15 177.2(2) . . . . ? C25 C20 C19 C18 -1.6(2) . . . . ? C25 C20 C21 C22 1.0(2) . . . . ? C25 C24 C23 C22 0.2(2) . . . . ? C9 C8 C7 C6 -1.2(2) . . . . ? C9 C4 C3 C2 -0.7(2) . . . . ? C9 C4 C5 C6 -1.2(2) . . . . ? C30 C35 C34 C33 2.3(2) . . . . ? C30 C35 C26 C27 -0.4(2) . . . . ? C30 C31 C32 C33 3.7(2) . . . . ? C30 C29 C28 C27 1.4(2) . . . . ? C11 C10 C1 C2 -7.4(2) . . . . ? C10 C1 C2 C3 -172.49(19) . . . . ? C8 C7 C6 C5 3.1(2) . . . . ? C35 C34 C33 C32 -3.2(2) . . . . ? C35 C26 C27 C28 -2.1(2) . . . . ? C13 C18 C19 C20 0.9(2) . . . . ? C13 C18 C17 C16 -0.0(2) . . . . ? C13 C14 C15 C16 0.0(3) . . . . ? C1 C2 C3 C4 -2.4(2) . . . . ? C31 C32 C33 C34 0.1(2) . . . . ? C20 C19 C18 C17 179.8(2) . . . . ? C20 C21 C22 C23 0.4(2) . . . . ? C24 C23 C22 C21 -1.1(2) . . . . ? C4 C5 C6 C7 -1.9(3) . . . . ? C18 C17 C16 C15 -0.3(3) . . . . ? C26 C27 C28 C29 1.6(2) . . . . ? C14 C15 C16 C17 0.3(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -4.0000 -2.0001 6.9999 0.0279 0.1541 0.9581 5.0000 -2.9998 3.0000 0.8929 0.2598 -0.0421 -0.0000 6.9999 0.0000 -0.4308 0.8128 -0.2488 -4.0000 -4.0001 5.9999 0.1008 -0.1710 0.9475 -2.0000 -7.0000 3.9999 0.4083 -0.5732 0.7331 1.0000 -6.9999 -1.0000 0.4922 -0.8397 0.0883 5.0000 0.0001 -6.9999 0.2067 -0.3204 -0.9658 -3.0000 6.9998 -2.0000 -0.8658 0.4293 -0.1759 7.0000 -0.9998 -3.9999 0.6418 -0.0261 -0.8426 -6.0000 4.9998 -1.0000 -1.0272 0.0922 0.2132 5.0000 1.0001 3.0000 0.6467 0.7243 -0.1843 2.0000 1.0000 -7.9999 -0.2396 -0.4949 -0.8467 -4.0000 -6.0001 3.9999 0.1236 -0.5889 0.8551 -3.0000 5.9998 -5.0000 -0.9547 0.0346 -0.3855 -5.0000 2.9998 -4.0000 -0.9430 -0.3527 -0.0396 -6.0000 -2.0002 0.9999 -0.4961 -0.5349 0.6254 -5.0000 -3.0001 -2.0001 -0.4735 -0.8636 0.3371