#------------------------------------------------------------------------------ #$Date: 2023-11-23 04:13:01 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287752 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247781.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_7247781 loop_ _publ_author_name 'Shaw, Ranjay' 'Prakash, Prasoon' 'Althagafi, Ismail' 'Giri, Nand Gopal' 'Pratap, Ramendra' _publ_section_title ; 1,3-Dianionic annulation of ketones with ketene dithioacetal: a modified route to 3-aryl/cyclopropyl-5-thiomethyl-phenols and 1-(methylthio)-9,10-dihydrophenanthren-3-ols ; _journal_issue 48 _journal_name_full 'RSC Advances' _journal_page_first 34299 _journal_page_last 34307 _journal_paper_doi 10.1039/D3RA05421G _journal_volume 13 _journal_year 2023 _chemical_formula_moiety '0.118(C21 H20 O3 S)' _chemical_formula_sum 'C2.471 H2.353 O0.353 S0.118' _chemical_formula_weight 41.466 _chemical_name_common 4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol _chemical_name_systematic 4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _atom_sites_solution_primary dual _audit_creation_date 2023-09-26 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-09-26 deposited with the CCDC. 2023-10-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.096(6) _cell_angle_gamma 90 _cell_formula_units_Z 68 _cell_length_a 22.2427(13) _cell_length_b 5.4882(4) _cell_length_c 29.653(2) _cell_measurement_reflns_used 3384 _cell_measurement_temperature 288(3) _cell_measurement_theta_max 30.5030 _cell_measurement_theta_min 3.2940 _cell_volume 3619.8(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5-alpha (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment air _diffrn_ambient_temperature 288(3) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.9243 _diffrn_measured_fraction_theta_max 0.4663 _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 21.00 70.00 0.50 10.00 -- -4.91 30.00 55.00 98 2 \w -17.00 25.00 0.50 10.00 -- -4.91 -99.00-120.00 84 3 \w -22.00 11.00 0.50 10.00 -- -4.91 -99.00 0.00 66 4 \w -23.00 6.00 0.50 10.00 -- 5.23 -99.00 -30.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0198939000 _diffrn_orient_matrix_UB_12 0.0455164000 _diffrn_orient_matrix_UB_13 0.0166462000 _diffrn_orient_matrix_UB_21 -0.0247176000 _diffrn_orient_matrix_UB_22 -0.0208112000 _diffrn_orient_matrix_UB_23 -0.0146345000 _diffrn_orient_matrix_UB_31 -0.0032786000 _diffrn_orient_matrix_UB_32 -0.1191479000 _diffrn_orient_matrix_UB_33 0.0089400000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0816 _diffrn_reflns_av_unetI/netI 0.0895 _diffrn_reflns_Laue_measured_fraction_full 0.8966 _diffrn_reflns_Laue_measured_fraction_max 0.4436 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 8803 _diffrn_reflns_point_group_measured_fraction_full 0.8966 _diffrn_reflns_point_group_measured_fraction_max 0.4436 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 36.98 _diffrn_reflns_theta_min 3.30 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.195 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.88796 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.293 _exptl_crystal_description block _exptl_crystal_F_000 1489.854 _exptl_crystal_preparation 'The compund was prepared by the reaction of 1-(4-methoxyphenyl)-3,3-bis(methylthio)prop-2-en-1-one and 1-(4-methoxyphenyl)propan-2-one in NaH and DMF.' _exptl_crystal_recrystallization_method 'A saturated solution of compound was prepared in hot methanol. After that the solution was cooled in 10 degree celcium for 2-3 days Without any disturbance which lead to the formation of crystal.' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.3940 _refine_diff_density_min -0.5431 _refine_diff_density_rms 0.0971 _refine_ls_d_res_high 0.5907 _refine_ls_d_res_low 6.1732 _refine_ls_goodness_of_fit_ref 0.9715 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 34 _refine_ls_number_parameters 230 _refine_ls_number_reflns 4088 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.9715 _refine_ls_R_factor_all 0.1103 _refine_ls_R_factor_gt 0.0509 _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+2.0950P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1128 _refine_ls_wR_factor_ref 0.1462 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 28 _reflns_limit_h_min -28 _reflns_limit_k_max 7 _reflns_limit_k_min 0 _reflns_limit_l_max 46 _reflns_limit_l_min 0 _reflns_number_gt 2137 _reflns_number_total 4088 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL r-74_auto_a.res in C2/c REM Old TITL R-74_auto in C2/c #15 REM SHELXT solution in C2/c: R1 0.277, Rweak 0.007, Alpha 0.027 REM 0.547 for 332 systematic absences, Orientation as input REM Formula found by SHELXT: C21 O3 S CELL 0.71073 22.2427 5.4882 29.6527 90 90.096 90 ZERR 68 0.0013 0.0004 0.0021 0 0.006 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O S UNIT 168 160 24 8 L.S. 10 PLAN 2 SIZE 0.1 0.1 0.1 TEMP 15(3) CONF BOND list 4 MORE -1 BOND $H fmap 2 ACTA OMIT -27 1 5 OMIT -24 2 7 OMIT -23 1 7 OMIT -22 0 14 OMIT -22 0 16 OMIT -22 0 22 OMIT -21 1 1 OMIT -21 1 8 OMIT -21 1 19 OMIT -21 1 23 OMIT -21 1 24 OMIT -21 1 25 OMIT -20 0 16 OMIT -20 0 18 OMIT -19 1 5 OMIT -19 1 18 OMIT -18 2 23 OMIT -17 1 9 OMIT -17 3 21 OMIT -17 3 22 OMIT -17 3 23 OMIT -16 2 17 OMIT -16 2 25 OMIT -15 3 22 OMIT -15 3 24 OMIT -14 0 18 OMIT -14 2 15 OMIT -14 2 25 OMIT -13 1 9 OMIT -13 1 28 OMIT -13 5 1 OMIT -13 5 5 OMIT -13 5 10 OMIT -12 2 16 OMIT -11 1 12 OMIT -11 1 29 OMIT -11 3 2 OMIT -11 3 27 OMIT -11 3 29 OMIT -10 0 4 OMIT -10 2 8 OMIT -10 2 28 OMIT -10 2 31 OMIT -10 4 23 OMIT -10 4 33 OMIT -9 1 20 OMIT -9 1 21 OMIT -9 3 27 OMIT -8 0 22 OMIT -8 2 8 OMIT -8 2 22 OMIT -8 2 23 OMIT -8 4 25 OMIT -8 4 33 OMIT -8 4 34 OMIT -7 1 26 OMIT -7 3 12 OMIT -6 2 2 OMIT -6 2 21 OMIT -6 4 8 OMIT -6 4 17 OMIT -6 4 25 OMIT -6 4 38 OMIT -6 4 39 OMIT -5 1 16 OMIT -5 1 20 OMIT -5 1 23 OMIT -5 1 26 OMIT -5 1 30 OMIT -5 1 35 OMIT -5 3 9 OMIT -5 3 17 OMIT -5 3 38 OMIT -5 3 40 OMIT -4 0 12 OMIT -4 0 14 OMIT -4 0 30 OMIT -4 2 29 OMIT -4 2 31 OMIT -4 2 32 OMIT -4 4 19 OMIT -3 1 11 OMIT -3 1 12 OMIT -3 1 19 OMIT -3 1 21 OMIT -3 1 22 OMIT -3 1 25 OMIT -3 1 32 OMIT -3 3 6 OMIT -3 5 19 OMIT -2 0 26 OMIT -2 0 28 OMIT -2 2 33 OMIT -2 4 9 OMIT -2 4 11 OMIT -2 4 13 OMIT -2 4 19 OMIT -2 4 21 OMIT -1 1 14 OMIT -1 1 15 OMIT -1 1 23 OMIT -1 1 32 OMIT -1 3 4 OMIT -1 5 12 OMIT 0 0 8 OMIT 0 0 10 OMIT 0 0 12 OMIT 0 0 14 OMIT 0 0 18 OMIT 0 0 20 OMIT 0 0 22 OMIT 0 0 24 OMIT 0 0 32 OMIT 0 4 21 OMIT 1 1 9 OMIT 1 1 14 OMIT 1 1 15 OMIT 1 1 16 OMIT 1 1 31 OMIT 1 3 15 OMIT 1 3 19 OMIT 1 3 23 OMIT 1 3 26 OMIT 1 5 13 OMIT 1 5 23 OMIT 2 0 18 OMIT 2 0 20 OMIT 2 0 34 OMIT 2 2 18 OMIT 2 2 28 OMIT 2 2 40 OMIT 2 2 41 OMIT 3 1 12 OMIT 3 1 18 OMIT 3 1 31 OMIT 3 3 19 OMIT 3 3 22 OMIT 4 0 20 OMIT 4 0 22 OMIT 4 2 6 OMIT 4 2 18 OMIT 4 2 20 OMIT 4 2 28 OMIT 4 2 32 OMIT 4 2 41 OMIT 4 2 42 OMIT 4 2 43 OMIT 4 4 13 OMIT 5 1 8 OMIT 5 1 10 OMIT 5 3 1 OMIT 6 2 10 OMIT 6 2 20 OMIT 6 2 41 OMIT 7 3 3 OMIT 7 5 9 OMIT 8 2 2 OMIT 8 2 4 OMIT 8 2 12 OMIT 8 2 22 OMIT 8 2 24 OMIT 8 4 5 OMIT 8 4 19 OMIT 9 1 6 OMIT 9 1 10 OMIT 9 1 21 OMIT 9 3 6 OMIT 9 3 14 OMIT 10 0 12 OMIT 10 2 4 OMIT 10 2 12 OMIT 10 4 5 OMIT 10 4 9 OMIT 11 3 6 OMIT 11 3 9 OMIT 12 2 8 OMIT 12 4 5 OMIT 12 4 9 OMIT 13 1 14 OMIT 13 3 6 OMIT 13 5 0 OMIT 14 2 17 OMIT 14 4 1 OMIT 15 3 5 OMIT 16 2 17 OMIT 16 2 19 OMIT 18 0 2 OMIT 18 2 17 OMIT 18 2 18 OMIT 18 2 27 WGHT 0.054284 2.094975 FVAR 0.250792 REM REM REM S29 4 0.53954 0.12077 0.45424 11.00000 0.06015 0.09588 0.06113 = 0.02734 0.01092 0.00858 O23 3 0.87791 0.31781 0.28599 11.00000 0.04817 0.06358 0.06633 = 0.00781 0.00366 0.00565 O003 3 0.28103 0.32883 0.44789 11.00000 0.05473 0.08350 0.07080 = -0.00593 0.01065 0.00162 O24 3 0.49304 0.61057 0.31192 11.00000 0.05871 0.12391 0.08373 = 0.04993 0.00749 0.02619 AFIX 147 H24 2 0.45889 0.58219 0.32086 11.00000 -1.50000 AFIX 0 C6 1 0.45313 0.37215 0.39418 11.00000 0.04835 0.05096 0.04736 = 0.00401 0.00013 0.00618 C15 1 0.63691 0.36306 0.34721 11.00000 0.05017 0.04656 0.04565 = 0.00242 0.00101 0.00338 C8 1 0.51711 0.37661 0.37831 11.00000 0.04957 0.04751 0.05015 = 0.00257 0.00227 0.00254 C20 1 0.73882 0.16262 0.34117 11.00000 0.05669 0.04562 0.04723 = 0.00786 0.00332 0.00303 AFIX 43 H20 2 0.72483 0.03650 0.35928 11.00000 -1.20000 AFIX 0 C16 1 0.69998 0.35462 0.33010 11.00000 0.04785 0.04624 0.04129 = 0.00138 -0.00076 0.00353 C2 1 0.35831 0.16065 0.39893 11.00000 0.05902 0.05664 0.05096 = -0.00043 -0.00027 -0.00611 AFIX 43 H2 2 0.33416 0.03013 0.39042 11.00000 -1.20000 AFIX 0 C12 1 0.56236 0.25741 0.40287 11.00000 0.05127 0.05346 0.04719 = 0.00325 0.00242 -0.00024 C14 1 0.62106 0.25195 0.38729 11.00000 0.05079 0.05613 0.04995 = 0.00743 -0.00327 0.00392 AFIX 43 H14 2 0.65034 0.17198 0.40412 11.00000 -1.20000 AFIX 0 C19 1 0.81897 0.34165 0.29907 11.00000 0.04571 0.04956 0.04348 = -0.00512 -0.00036 0.00229 C18 1 0.78165 0.53216 0.28677 11.00000 0.05302 0.04651 0.04612 = 0.00531 0.00327 0.00067 AFIX 43 H18 2 0.79555 0.65548 0.26798 11.00000 -1.20000 AFIX 0 C9 1 0.53366 0.48939 0.33841 11.00000 0.05301 0.06195 0.06098 = 0.01455 -0.00146 0.01114 C5 1 0.41609 0.18179 0.38221 11.00000 0.05987 0.05656 0.04976 = -0.00769 0.00626 0.00147 AFIX 43 H5 2 0.43031 0.06415 0.36234 11.00000 -1.20000 AFIX 0 C3 1 0.33688 0.33424 0.42822 11.00000 0.04603 0.05977 0.04664 = 0.00394 -0.00089 0.00585 C17 1 0.72316 0.53626 0.30293 11.00000 0.05280 0.04554 0.04899 = 0.00403 -0.00052 0.00769 AFIX 43 H17 2 0.69853 0.66665 0.29516 11.00000 -1.20000 AFIX 0 C21 1 0.79706 0.15635 0.32589 11.00000 0.05437 0.04553 0.05236 = 0.00375 -0.00186 0.00934 AFIX 43 H21 2 0.82187 0.02652 0.33366 11.00000 -1.20000 AFIX 0 C22 1 0.90298 0.50675 0.25916 11.00000 0.05672 0.07619 0.07247 = 0.00728 0.00942 -0.00542 AFIX 137 H22a 2 0.88079 0.52029 0.23148 11.00000 -1.50000 H22b 2 0.90088 0.65819 0.27528 11.00000 -1.50000 H22c 2 0.94421 0.46937 0.25260 11.00000 -1.50000 AFIX 0 C7 1 0.43052 0.54901 0.42293 11.00000 0.05609 0.05293 0.06930 = -0.00777 0.00249 0.00072 AFIX 43 H7 2 0.45438 0.68149 0.43084 11.00000 -1.20000 AFIX 0 C10 1 0.59223 0.48140 0.32229 11.00000 0.05717 0.06451 0.05347 = 0.01859 0.00804 0.01048 AFIX 43 H10 2 0.60171 0.55476 0.29494 11.00000 -1.20000 AFIX 0 C4 1 0.37286 0.53039 0.43997 11.00000 0.06092 0.05722 0.06846 = -0.01210 0.00534 0.00956 AFIX 43 H4 2 0.35821 0.64968 0.45933 11.00000 -1.20000 AFIX 0 C1 1 0.24554 0.11638 0.44093 11.00000 0.05840 0.09957 0.07939 = -0.00564 0.00720 -0.01158 AFIX 137 H1a 2 0.23290 0.10930 0.40999 11.00000 -1.50000 H1b 2 0.26893 -0.02564 0.44799 11.00000 -1.50000 H1c 2 0.21085 0.12215 0.46012 11.00000 -1.50000 AFIX 0 C25 1 0.59754 -0.09201 0.46570 11.00000 0.07998 0.12371 0.08125 = 0.05704 0.00980 0.01966 AFIX 137 H25a 2 0.60442 -0.19068 0.43948 11.00000 -1.50000 H25b 2 0.63377 -0.00638 0.47339 11.00000 -1.50000 H25c 2 0.58583 -0.19422 0.49045 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 0.553333 0.1 0.5 11 0.05 0.39 Q2 1 0.46 0.75 0.35 11 0.05 0.38 REM The information below was added by Olex2. REM REM R1 = 0.0509 for 2137 Fo > 4sig(Fo) and 0.1103 for all 4088 data REM 230 parameters refined using 0 restraints REM Highest difference peak 0.3940, deepest hole -0.5431 REM Mean Shift 0.0001, Max Shift 0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1103 REM R1_gt = 0.0509 REM wR_ref = 0.1462 REM GOOF = 0.9715 REM Shift_max = 0.0004 REM Shift_mean = 0.0001 REM Reflections_all = 4088 REM Reflections_gt = 2137 REM Parameters = 230 REM Hole = -0.5431 REM Peak = 0.3940 REM Flack = n/a ; _cod_data_source_file d3ra05421g2.cif _cod_data_source_block R-74_auto _cod_database_code 7247781 _chemical_oxdiff_formula 'C21 H20 O3 S1' _chemical_oxdiff_usercomment 21-09-2023 _diffrn_oxdiff_ac3_digest_hkl 013b56eba7e7078052b3a80a56e3992cca502c _diffrn_oxdiff_digest_frames ; 013f816df40bf75b992a8f6c9e3b86bf7a000256deb ; _diffrn_oxdiff_digest_hkl ; 0175b2b982db0677c912aa6797ae02c9f4fa74 ; _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, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C20(H20), C2(H2), C14(H14), C18(H18), C5(H5), C17(H17), C21(H21), C7(H7), C10(H10), C4(H4) 2.b Idealised Me refined as rotating group: C22(H22a,H22b,H22c), C1(H1a,H1b,H1c), C25(H25a,H25b,H25c) 2.c Idealised tetrahedral OH refined as rotating group: O24(H24) ; _iucr_refine_fcf_details ; data_R-74_auto_CCDC1 _computing_structure_refinement 'olex2.refine 1.5-alpha (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+1/2 3 -x,-y,-z 4 x,-y,z-1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 _cell_length_a 22.2427(13) _cell_length_b 5.4882(4) _cell_length_c 29.653(2) _cell_angle_alpha 90 _cell_angle_beta 90.096(6) _cell_angle_gamma 90 _cell_volume 3619.8(4) 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 -28 2 1 168.374 205.099 23.213 32.054 o -28 2 2 12.981 13.514 15.422 122.149 o -28 2 3 40.373 45.312 17.330 82.533 o -28 2 4 12.286 1.272 15.263 129.292 o -28 2 5 66.917 113.043 20.351 53.555 o -28 2 6 3.829 11.288 16.694 111.224 o -28 2 7 3.398 3.975 16.058 122.378 o -28 2 8 12.546 21.623 17.648 94.208 o -28 2 9 16.171 26.869 17.171 96.288 o -28 2 10 0.625 15.740 17.330 104.012 o -28 2 11 2.427 1.431 17.489 104.690 o -28 2 12 1.179 3.180 19.079 88.294 o -27 1 1 2.200 -4.164 10.316 296.657 o -27 1 2 4.808 -7.069 11.562 231.294 o -27 1 3 14.492 5.559 10.964 224.443 o -27 1 4 0.047 -3.451 12.752 199.657 o -27 1 6 9.373 5.501 19.841 79.074 o -27 1 7 6.663 3.759 18.044 96.213 o -27 1 8 49.502 70.379 20.410 59.683 o -27 3 1 0.373 -1.749 18.443 95.349 o -27 3 2 11.704 11.765 17.648 96.552 o -27 3 3 34.864 37.840 19.079 73.337 o -27 3 4 61.314 79.655 21.782 51.632 o -27 3 5 68.614 116.700 22.736 45.407 o -27 3 6 0.338 3.339 18.125 98.036 o -27 3 7 0.006 -1.590 17.966 100.630 o -27 3 8 6.907 1.749 19.556 82.571 o -27 3 9 0.087 -13.673 18.284 97.127 o -27 3 10 20.304 17.648 19.238 78.861 o -27 3 11 6.194 16.376 20.828 71.521 o -27 3 12 1.323 -1.749 19.238 87.329 o -27 3 13 16.359 35.455 20.510 69.142 o -26 0 2 55.269 84.265 29.890 31.176 o -26 0 4 0.702 24.167 23.054 59.107 o -26 0 6 0.031 -46.425 25.598 49.569 o -26 0 8 198.728 213.366 39.271 15.535 o -26 0 10 20.322 21.941 23.849 52.924 o -26 2 1 86.284 88.483 14.053 80.780 o -26 2 2 49.391 74.683 18.410 69.122 o -26 2 3 205.114 232.758 18.961 34.412 o -26 2 4 15.664 -1.841 12.115 192.233 o -26 2 5 48.025 51.923 13.326 112.747 o -26 2 6 1.030 -6.521 12.162 217.493 o -26 2 7 30.695 41.412 13.072 131.969 o -26 2 8 34.630 54.107 14.052 112.556 o -26 2 9 148.643 233.187 19.509 38.522 o -26 2 10 0.295 7.473 17.330 106.156 o -26 2 11 6.722 4.770 17.012 107.471 o -26 2 12 9.567 10.652 16.058 116.441 o -26 2 13 17.965 29.890 17.648 90.520 o -26 2 14 6.665 15.263 20.192 75.901 o -26 2 15 126.042 119.243 24.644 35.625 o -26 4 1 1.345 -6.360 25.916 48.229 o -26 4 2 0.043 -3.180 25.757 48.958 o -26 4 3 2.286 -6.360 23.372 59.118 o -26 4 4 35.931 14.945 21.146 63.661 o -26 4 5 1.323 -17.171 23.054 60.904 o -25 1 1 24.715 21.672 9.193 239.151 o -25 1 2 58.786 84.501 11.485 113.417 o -25 1 3 0.192 3.964 8.935 391.941 o -25 1 4 1.755 -2.711 9.788 330.564 o -25 1 5 99.694 86.572 11.908 88.200 o -25 1 6 4.539 4.646 6.426 637.708 o -25 1 7 100.652 106.449 13.337 76.644 o -25 1 8 7.641 11.479 9.810 282.040 o -25 1 9 19.634 29.446 17.323 92.903 o -25 1 10 35.202 50.871 18.606 74.554 o -25 1 11 0.811 -1.735 15.905 127.825 o -25 3 1 2.676 -14.277 17.367 106.373 o -25 3 2 3.807 0.298 13.664 168.945 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18 45.035 64.606 8.809 167.916 o -12 2 19 1075.710 1021.910 30.700 5.032 o -12 2 20 311.393 297.663 15.573 27.937 o -12 2 21 901.041 986.856 26.917 6.224 o -12 2 22 631.469 666.538 21.968 10.653 o -12 2 23 20.086 20.935 8.172 293.467 o -12 2 24 65.969 68.686 12.184 107.649 o -12 2 25 205.409 238.478 17.981 35.508 o -12 2 26 26.862 31.321 17.330 89.707 o -12 4 1 144.244 118.871 12.976 64.045 o -12 4 2 124.670 107.823 14.996 62.941 o -12 4 3 121.687 110.126 11.351 77.965 o -12 4 4 616.324 325.630 309.317 0.333 o -12 4 5 64.236 19.633 31.083 30.167 o -12 4 6 25.890 1.812 10.861 207.786 o -12 4 7 13.880 19.298 24.564 50.993 o -12 4 8 270.576 112.751 131.883 1.806 o -12 4 9 411.015 441.293 20.267 17.891 o -12 4 10 16.601 14.959 6.972 391.328 o -12 4 11 170.137 146.355 14.485 51.790 o -12 4 12 229.058 214.811 16.490 36.493 o -12 4 13 770.210 790.190 28.819 7.667 o -12 4 14 619.592 671.832 27.184 9.936 o -12 4 15 7.116 -1.202 11.137 242.333 o -12 4 16 370.490 418.729 22.442 18.521 o -12 4 17 461.660 502.829 24.435 14.379 o -12 4 18 34.072 15.762 11.558 167.013 o -12 4 19 21.125 8.110 8.372 306.198 o -12 4 20 9.847 11.438 8.264 359.497 o -12 4 21 322.998 290.294 21.265 23.317 o -12 4 22 440.672 539.385 32.827 11.895 o -12 4 23 29.602 11.052 10.829 193.409 o -12 4 24 81.858 16.058 18.761 66.548 o -12 4 26 0.158 50.082 21.305 66.300 o -12 4 27 0.456 4.452 18.443 94.452 o -12 4 28 0.258 26.233 18.443 90.464 o -12 4 29 8.752 2.862 17.648 99.695 o -12 4 30 1.709 21.305 20.510 74.139 o -12 6 1 0.012 -9.380 19.556 84.931 o -12 6 2 3.780 -2.385 20.669 75.103 o -12 6 3 11.109 22.418 22.577 59.981 o -12 6 4 105.038 82.198 26.075 35.618 o -12 6 5 9.769 -13.355 24.644 52.299 o -12 6 6 11.258 -2.703 22.259 63.523 o -12 6 7 9.043 14.309 23.690 55.604 o -12 6 8 73.827 91.579 30.049 29.834 o -12 6 9 69.360 61.530 28.777 33.107 o -12 6 10 16.116 12.719 26.075 45.625 o -12 6 11 5.652 -6.519 25.280 50.204 o -12 6 12 12.764 36.568 29.890 34.627 o -11 1 1 58.529 69.002 14.309 93.873 o -11 1 2 336.502 449.627 31.321 14.916 o -11 1 3 10521.800 11227.900 158.182 0.084 o -11 1 4 3386.700 3407.260 55.949 0.735 o -11 1 5 265.255 232.347 8.533 40.803 o -11 1 6 2012.330 1999.560 35.272 1.874 o -11 1 7 3856.390 3814.470 58.931 0.590 o -11 1 8 3.715 1.170 3.692 1652.410 o -11 1 9 41.658 21.606 4.941 320.681 o -11 1 10 70.619 79.333 7.159 146.841 o -11 1 11 119.974 93.889 7.532 99.532 o -11 1 13 989.016 966.979 34.141 5.358 o -11 1 14 2599.330 2650.730 49.421 1.156 o -11 1 15 1302.700 1351.230 32.587 3.629 o -11 1 16 1085.390 1155.190 36.040 4.484 o -11 1 17 7094.980 7416.080 125.921 0.177 o -11 1 18 64.978 72.369 14.220 91.015 o -11 1 19 2050.840 2382.640 79.970 1.316 o -11 1 20 807.590 876.145 29.395 7.006 o -11 1 21 2182.060 2500.600 56.633 1.386 o -11 1 22 3937.490 4445.110 148.820 0.404 o -11 1 23 54.004 91.787 15.672 81.574 o -11 1 24 1278.770 1312.610 75.726 2.435 o -11 1 25 0.408 6.502 9.506 340.150 o -11 1 26 187.016 172.579 13.745 48.591 o -11 1 27 10.423 121.771 120.436 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800.253 817.855 33.344 6.888 o 19 1 15 4.180 12.294 11.627 216.908 o 19 1 16 20.510 15.210 5.752 442.625 o 19 1 17 33.632 38.224 7.836 234.173 o 19 1 18 360.733 329.387 164.476 1.154 o 19 1 19 56.633 44.041 9.539 155.450 o 19 1 20 0.002 1.492 9.101 387.274 o 19 1 21 61.599 45.332 24.326 45.194 o 19 1 22 2.431 7.049 9.778 312.404 o 19 1 23 170.392 142.866 64.232 7.154 o 19 1 24 3.011 -0.966 10.721 272.610 o 19 1 25 66.353 41.199 27.188 37.314 o 19 1 26 23.712 16.060 13.232 147.157 o 19 1 27 65.074 13.673 31.003 30.402 o 19 1 28 24.552 11.447 30.526 33.303 o 19 1 29 4.112 4.929 32.752 30.022 o 19 1 30 24.725 -21.941 36.886 23.269 o 19 1 31 14.601 5.724 39.112 20.895 o 19 1 32 18.501 -3.180 43.405 17.004 o 19 1 33 21.864 -36.250 46.902 14.559 o 19 3 0 1230.150 1267.150 41.370 3.665 o 19 3 1 18.436 8.078 13.550 150.615 o 19 3 2 5.268 2.533 12.456 197.671 o 19 3 3 4.990 -0.867 11.664 227.077 o 19 3 4 34.719 31.289 12.176 146.376 o 19 3 5 96.654 113.322 15.489 66.995 o 19 3 6 38.260 54.233 13.767 113.405 o 19 3 7 74.840 104.324 15.296 75.107 o 19 3 8 29.876 15.736 12.591 152.407 o 19 3 9 15.411 22.069 12.071 176.953 o 19 3 10 114.304 103.975 18.222 54.091 o 19 3 11 12.450 20.844 8.719 298.968 o 19 3 12 12.717 0.943 7.992 393.648 o 19 3 13 102.187 135.545 25.280 35.528 o 19 3 14 0.118 0.087 16.559 118.358 o 19 3 15 51.390 31.468 17.624 79.177 o 19 5 0 2.642 -7.393 14.840 145.059 o 19 5 1 22.507 19.755 14.794 122.358 o 19 5 2 33.545 37.830 15.795 99.527 o 19 5 3 15.201 -3.090 15.884 118.621 o 19 5 4 120.163 131.534 18.534 50.092 o 19 5 5 0.372 0.086 13.456 178.828 o 19 5 6 14.402 -8.385 13.827 153.532 o 19 5 7 11.089 6.398 13.088 169.595 o 19 5 8 11.240 6.538 13.892 152.128 o 19 5 9 204.328 163.125 30.049 23.048 o 19 5 10 0.013 6.678 19.715 82.573 o 19 5 11 20.244 8.903 21.464 65.490 o 19 5 12 5.272 18.284 21.146 69.473 o 19 5 13 11.111 11.765 21.146 68.926 o 19 5 14 19.263 38.317 23.531 53.311 o 19 5 15 93.344 111.453 28.459 31.017 o 19 5 16 68.257 112.884 30.049 29.597 o 19 5 17 22.413 28.459 27.823 39.273 o 19 5 18 10.993 7.950 24.326 52.994 o 19 5 19 1.657 -2.703 24.485 53.973 o 19 5 20 1.373 2.703 26.075 47.509 o 20 0 0 18.563 14.060 6.297 425.972 o 20 0 2 403.492 406.276 19.317 19.080 o 20 0 4 3.299 3.909 6.042 740.323 o 20 0 6 1398.410 1457.340 39.041 3.117 o 20 0 8 1861.560 1942.680 61.840 1.776 o 20 0 10 112.417 126.833 19.323 49.257 o 20 0 12 3779.850 3813.880 124.967 0.493 o 20 0 14 1223.620 1254.760 62.483 2.959 o 20 0 16 0.918 8.745 17.807 100.094 o 20 0 18 129.072 134.824 25.121 33.976 o 20 0 22 534.947 532.779 30.367 11.269 o 20 0 24 58.845 94.441 17.807 67.676 o 20 0 26 88.239 110.499 20.828 49.128 o 20 2 0 3.420 2.418 10.158 296.165 o 20 2 1 571.678 582.620 27.542 11.051 o 20 2 2 347.409 408.408 24.110 18.559 o 20 2 3 5.917 3.334 12.300 200.568 o 20 2 4 99.186 88.705 14.836 72.573 o 20 2 5 290.210 247.083 19.968 27.050 o 20 2 6 0.861 -3.649 12.323 212.227 o 20 2 7 28.923 4.510 9.027 257.190 o 20 2 8 546.682 529.095 26.740 11.986 o 20 2 9 117.590 173.972 24.854 33.897 o 20 2 10 2.671 11.765 8.202 409.534 o 20 2 11 27.856 57.249 12.628 133.937 o 20 2 12 320.424 306.436 16.731 26.296 o 20 2 13 699.720 720.072 23.059 9.327 o 20 2 14 27.410 27.936 10.585 188.757 o 20 2 15 33.980 26.770 9.177 211.882 o 20 2 16 40.638 22.010 16.917 89.775 o 20 2 17 8.307 3.342 16.575 112.469 o 20 2 18 22.255 -16.694 25.757 46.728 o 20 2 19 2.153 5.247 25.121 50.932 o 20 2 20 18.556 23.372 26.233 44.396 o 20 2 21 41.372 3.657 26.869 41.391 o 20 2 22 1.804 -28.936 29.095 38.256 o 20 2 23 99.414 -17.966 27.029 36.814 o 20 2 24 20.237 -17.330 31.480 31.851 o 20 2 25 101.587 -7.155 32.434 26.903 o 20 2 26 0.800 -23.372 38.635 21.745 o 20 2 27 5.447 16.058 36.250 24.365 o 20 2 28 8.884 14.627 40.543 19.489 o 20 2 30 8.118 -49.764 57.078 9.935 o 20 2 31 18.564 -7.314 51.990 11.901 o 20 4 0 272.533 259.197 25.857 22.526 o 20 4 1 15.539 -5.333 16.275 113.224 o 20 4 2 18.733 0.193 16.475 108.927 o 20 4 3 1.330 -19.475 19.336 86.448 o 20 4 4 250.767 230.225 25.180 24.601 o 20 4 5 228.170 254.666 26.079 24.201 o 20 4 6 71.374 63.660 17.685 68.986 o 20 4 7 248.159 271.660 25.872 23.221 o 20 4 8 266.245 331.728 35.296 15.513 o 20 4 9 128.824 106.506 19.988 46.587 o 20 4 10 29.963 11.720 15.504 111.212 o 20 4 11 56.301 40.438 16.387 84.792 o 20 4 12 31.045 38.214 17.592 84.850 o 20 4 13 30.508 46.865 26.154 42.561 o 20 4 14 21.171 13.558 17.792 91.082 o 20 4 15 2.608 -4.193 16.072 123.997 o 20 4 16 5.191 3.081 16.580 114.230 o 20 4 17 5.029 1.685 17.646 101.622 o 20 4 18 158.424 183.542 25.572 29.928 o 20 4 19 30.119 21.160 20.090 70.213 o 20 4 20 24.088 29.942 20.929 65.677 o 20 4 21 7.702 13.037 27.188 42.779 o 21 1 0 176.840 168.723 13.266 51.547 o 21 1 1 42.219 41.124 9.500 177.398 o 21 1 2 510.478 482.169 26.053 13.160 o 21 1 3 79.913 68.988 14.544 83.620 o 21 1 4 1097.100 1171.900 40.081 4.237 o 21 1 5 13.306 13.296 13.403 156.141 o 21 1 6 246.100 255.733 20.954 28.380 o 21 1 7 88.736 84.686 15.009 75.390 o 21 1 8 157.653 156.371 14.217 53.746 o 21 1 9 2.287 2.024 9.861 318.886 o 21 1 10 459.718 460.671 21.088 15.984 o 21 1 11 382.123 416.437 20.367 19.155 o 21 1 12 236.027 239.083 16.734 34.474 o 21 1 13 49.047 24.642 11.198 150.360 o 21 1 14 37.209 50.035 15.899 94.215 o 21 1 15 356.891 323.674 23.680 19.835 o 21 1 16 445.029 505.966 32.355 12.212 o 21 1 17 637.749 695.056 30.747 9.041 o 21 1 18 38.094 39.271 24.167 48.551 o 21 1 19 0.002 62.007 38.158 21.646 o 21 1 20 7.328 39.112 33.865 27.403 o 21 1 21 40.261 48.810 33.547 26.598 o 21 1 22 9.570 20.351 31.639 31.562 o 21 1 23 5.314 36.091 31.639 31.402 o 21 1 24 31.357 18.761 29.890 34.102 o 21 1 25 58.918 10.652 31.162 30.465 o 21 1 26 10.093 -6.837 31.162 32.966 o 21 1 27 7.997 -20.669 31.798 31.771 o 21 1 28 33.444 -13.991 32.593 29.250 o 21 1 29 0.089 2.703 37.681 22.845 o 21 1 30 6.829 -36.091 39.589 20.599 o 21 3 0 26.731 20.076 15.900 106.167 o 21 3 1 210.686 233.690 24.555 27.048 o 21 3 2 105.579 103.983 22.020 44.044 o 21 3 3 607.397 661.724 38.212 8.279 o 21 3 4 54.106 82.675 19.711 60.856 o 21 3 5 38.998 37.978 16.839 88.040 o 21 3 6 28.916 27.377 15.659 105.778 o 21 3 7 58.695 59.940 17.883 71.559 o 21 3 8 184.525 220.405 25.014 28.218 o 21 3 9 190.585 215.057 24.958 28.107 o 21 3 10 30.250 28.399 17.966 83.836 o 21 3 11 128.805 155.245 22.454 38.290 o 21 3 12 16.796 18.769 17.017 99.315 o 21 3 13 52.045 45.780 18.267 72.882 o 21 3 14 9.722 6.201 17.641 98.632 o 21 3 15 66.987 41.252 23.213 48.390 o 21 3 16 17.195 20.213 17.910 90.257 o 21 3 17 8.002 14.980 18.374 90.335 o 21 3 18 47.486 49.287 21.473 57.122 o 21 5 0 3.203 -2.226 21.941 66.851 o 21 5 1 36.029 25.280 22.577 55.928 o 21 5 2 68.442 71.546 25.757 39.459 o 21 5 3 6.071 -9.221 21.941 66.300 o 21 5 4 13.082 -2.226 24.644 51.904 o 21 5 5 19.482 24.962 20.987 66.777 o 21 5 6 3.340 2.226 19.874 80.958 o 21 5 7 84.701 102.390 26.710 35.023 o 21 5 8 2.804 9.380 21.623 67.942 o 21 5 9 74.005 77.429 27.029 35.907 o 21 5 10 2.752 -9.857 23.213 59.854 o 21 5 11 8.523 -7.314 22.895 60.581 o 21 5 12 6.764 2.544 22.100 65.002 o 21 5 13 17.407 17.807 24.326 51.608 o 21 5 14 2.883 2.544 25.598 49.136 o 21 5 15 55.572 47.538 27.506 37.096 o 21 5 16 7.763 7.950 28.459 39.300 o 22 0 0 458.798 469.024 45.948 8.757 o 22 0 2 46.938 32.711 17.569 80.741 o 22 0 4 159.783 141.603 39.032 16.960 o 22 0 6 130.069 122.639 12.118 70.290 o 22 0 8 211.444 197.126 11.050 47.702 o 22 0 10 0.734 -6.411 14.938 144.906 o 22 0 12 1154.120 1141.630 48.050 3.771 o 22 0 14 106.624 104.643 20.015 49.541 o 22 0 16 47.763 52.785 21.305 57.524 o 22 0 18 7.168 4.894 9.087 337.919 o 22 0 20 1425.340 1559.390 51.195 2.691 o 22 2 0 111.168 106.439 29.652 28.388 o 22 2 1 309.466 307.957 22.549 22.604 o 22 2 2 280.375 273.839 22.423 24.726 o 22 2 3 44.247 39.548 13.891 112.885 o 22 2 4 44.004 43.094 11.453 142.241 o 22 2 5 164.170 142.959 17.945 44.873 o 22 2 6 13.105 1.666 10.861 235.914 o 22 2 7 65.310 87.991 15.375 80.263 o 22 2 8 18.585 6.786 10.168 241.094 o 22 2 9 16.268 29.590 9.124 253.984 o 22 2 10 77.336 59.758 13.712 92.066 o 22 2 11 9.020 12.218 8.947 320.091 o 22 2 12 58.570 35.008 13.590 108.808 o 22 2 13 207.910 252.472 27.821 23.421 o 22 2 14 42.541 21.969 14.119 116.897 o 22 2 15 56.162 28.963 16.333 87.328 o 22 2 16 0.546 6.292 14.167 157.781 o 22 2 17 0.622 -6.897 15.145 141.080 o 22 2 18 33.402 -10.016 26.233 44.114 o 22 2 19 6.412 -17.330 26.869 44.436 o 22 2 20 0.566 -12.560 27.823 41.916 o 22 2 21 0.916 -5.565 27.982 41.415 o 22 2 22 7.533 -1.908 27.982 40.929 o 22 2 23 16.556 -2.067 30.049 35.061 o 22 2 24 0.136 9.221 31.798 31.914 o 22 2 25 21.474 -9.539 34.024 27.336 o 22 2 26 99.242 -5.247 38.953 19.464 o 22 2 27 6.971 -5.724 42.769 17.663 o 22 2 29 0.477 -24.167 52.944 11.585 o 22 4 0 15.419 1.272 16.864 105.756 o 22 4 1 1.899 -10.835 16.638 116.219 o 22 4 2 129.441 141.719 21.577 40.710 o 22 4 3 45.697 27.790 17.337 83.623 o 22 4 4 119.127 109.557 20.798 45.425 o 22 4 5 44.296 46.952 22.736 52.595 o 22 4 6 126.301 119.610 27.903 29.969 o 22 4 7 148.808 189.316 25.041 31.091 o 22 4 8 41.664 26.555 19.079 73.043 o 22 4 9 0.498 0.109 15.905 128.008 o 22 4 10 5.868 0.109 16.210 119.824 o 22 4 11 3.530 2.862 16.638 114.466 o 22 4 12 51.297 64.477 19.505 64.160 o 22 4 13 43.876 35.442 18.135 77.358 o 22 4 14 2.376 -4.527 18.943 89.687 o 22 4 15 1.419 0.132 19.778 82.600 o 22 4 16 54.151 43.890 19.711 64.656 o 22 4 17 0.469 10.869 19.640 82.441 o 22 4 18 4.131 12.878 18.831 87.906 o 23 1 0 49.369 33.737 8.676 187.177 o 23 1 1 8.829 10.546 7.583 419.342 o 23 1 2 14.102 8.662 8.095 354.135 o 23 1 3 210.129 222.101 13.805 41.952 o 23 1 4 0.121 -9.885 13.827 169.743 o 23 1 5 276.329 275.439 22.051 25.199 o 23 1 6 169.292 163.072 18.446 42.021 o 23 1 7 7.655 2.964 10.632 257.962 o 23 1 8 16.427 9.579 10.526 230.334 o 23 1 9 153.099 140.963 14.527 55.170 o 23 1 10 0.019 -1.441 10.429 298.554 o 23 1 11 8.164 24.620 10.826 221.934 o 23 1 12 37.363 25.435 11.174 163.971 o 23 1 13 229.036 267.779 18.417 31.890 o 23 1 14 59.002 53.970 15.643 86.741 o 23 1 15 541.798 577.444 30.853 10.773 o 23 1 16 6.338 6.263 13.826 158.841 o 23 1 17 0.017 -0.199 14.190 161.295 o 23 1 18 0.127 14.092 23.610 57.234 o 23 1 19 51.090 11.288 34.183 25.945 o 23 1 20 0.341 18.284 33.547 28.524 o 23 1 21 0.905 15.581 33.547 28.552 o 23 1 22 0.340 8.903 31.957 31.598 o 23 1 23 71.100 8.268 29.572 32.909 o 23 1 24 114.069 2.067 29.731 30.584 o 23 1 25 26.058 13.355 31.639 30.989 o 23 1 26 12.865 -38.317 33.547 28.403 o 23 1 27 3.621 6.837 33.070 29.434 o 23 1 28 0.349 2.544 38.158 22.274 o 23 1 29 88.252 -27.188 39.271 19.385 o 23 1 30 23.860 20.192 44.517 15.995 o 23 3 0 69.755 45.432 17.511 72.668 o 23 3 1 49.700 62.866 18.369 70.714 o 23 3 2 11.630 -5.763 29.334 37.042 o 23 3 3 142.323 131.809 22.203 38.641 o 23 3 4 0.411 -4.312 17.806 102.262 o 23 3 5 84.648 83.559 20.416 52.875 o 23 3 6 74.100 76.471 19.701 57.842 o 23 3 7 26.024 11.975 17.482 92.368 o 23 3 8 125.667 140.024 23.777 36.545 o 23 3 9 76.767 97.309 22.299 46.870 o 23 3 10 14.416 -4.627 16.323 113.243 o 23 3 11 0.386 -9.254 16.819 114.609 o 23 3 12 37.387 61.237 19.730 66.247 o 23 3 13 0.290 -1.540 19.598 84.478 o 23 3 14 79.495 97.168 22.706 45.370 o 23 3 15 3.303 -0.050 18.712 91.556 o 23 3 16 6.219 -1.745 19.054 87.370 o 23 3 17 71.227 54.600 20.886 55.380 o 23 3 18 12.709 3.498 28.141 39.982 o 23 5 0 5.866 5.088 23.531 57.436 o 23 5 1 19.404 5.088 22.418 60.846 o 23 5 2 9.184 7.632 22.577 61.508 o 23 5 3 37.653 55.806 25.439 43.640 o 23 5 4 0.281 -7.632 21.623 69.415 o 23 5 5 17.561 12.560 21.623 64.758 o 23 5 6 5.028 -4.929 21.941 66.499 o 23 5 7 0.037 -10.016 22.259 65.553 o 23 5 8 25.991 46.266 27.029 40.486 o 23 5 9 7.223 2.544 23.690 56.672 o 23 5 10 56.150 53.262 27.665 36.500 o 24 0 0 602.778 747.894 61.371 5.091 o 24 0 2 4.337 -9.698 25.916 47.930 o 24 0 4 5.286 -5.451 15.194 136.326 o 24 0 6 78.799 65.533 26.949 36.157 o 24 0 8 244.415 269.541 26.982 22.465 o 24 0 10 247.354 301.224 28.029 20.971 o 24 0 12 86.054 98.690 20.277 52.033 o 24 0 14 0.820 4.499 7.169 583.249 o 24 0 16 340.303 411.394 40.145 11.749 o 24 0 18 645.973 773.969 69.638 4.224 o 24 2 0 27.691 28.356 11.280 172.758 o 24 2 1 78.284 85.352 20.115 54.801 o 24 2 2 72.488 41.418 17.257 73.934 o 24 2 3 54.421 60.248 19.381 64.567 o 24 2 4 0.337 -4.739 17.641 104.218 o 24 2 5 11.096 17.878 24.087 53.363 o 24 2 6 11.023 10.145 14.134 145.919 o 24 2 7 203.010 206.908 26.436 25.988 o 24 2 8 10.640 8.909 18.204 92.073 o 24 2 9 80.564 101.020 17.178 64.881 o 24 2 10 30.567 19.622 14.159 125.409 o 24 2 11 58.643 23.077 30.924 30.622 o 24 2 12 147.028 202.172 40.622 15.636 o 24 2 13 16.654 33.876 14.944 119.542 o 24 2 14 18.973 5.408 15.000 126.931 o 24 2 15 111.766 57.445 32.329 25.632 o 24 2 16 6.005 -6.420 15.520 130.287 o 24 2 17 26.306 10.989 15.969 108.008 o 24 2 18 12.962 4.929 27.346 42.201 o 24 2 19 0.532 -1.749 28.459 40.067 o 24 2 20 21.094 -24.326 31.321 32.126 o 24 2 21 2.221 -22.736 33.070 29.617 o 24 2 22 29.615 2.067 33.070 28.551 o 24 2 23 3.995 11.765 37.681 22.655 o 24 2 24 22.616 -14.468 40.543 19.381 o 24 2 25 20.196 -18.602 41.338 18.694 o 24 2 27 114.136 -35.773 48.969 12.617 o 24 2 28 6.206 -16.694 49.605 13.154 o 24 4 0 43.293 63.939 19.996 63.394 o 24 4 1 0.064 2.862 17.910 100.605 o 24 4 2 1.512 -11.606 25.121 51.301 o 24 4 3 8.467 2.862 16.975 107.521 o 24 4 4 13.998 4.386 18.829 86.050 o 24 4 5 99.804 140.022 23.620 39.001 o 24 4 6 37.328 57.968 19.328 68.825 o 24 4 7 13.098 35.805 17.974 88.359 o 24 4 8 39.555 63.497 21.247 58.244 o 24 4 9 0.551 -10.602 18.964 90.129 o 24 4 10 17.003 14.721 18.901 82.850 o 24 4 11 13.066 7.865 19.483 80.456 o 24 4 12 26.640 18.620 19.500 75.165 o 24 4 13 83.631 78.048 21.788 48.790 o 25 1 0 0.356 -4.367 8.655 430.715 o 25 1 1 14.967 8.186 8.426 331.125 o 25 1 2 82.694 81.063 14.722 79.470 o 25 1 3 100.780 116.347 11.511 83.802 o 25 1 4 22.011 22.926 8.436 272.060 o 25 1 5 34.174 12.480 8.626 244.255 o 25 1 6 13.969 0.907 8.025 382.948 o 25 1 7 7.202 1.520 12.817 185.102 o 25 1 8 0.370 -0.284 13.265 184.061 o 25 1 9 18.221 12.055 13.362 152.362 o 25 1 10 71.694 86.766 23.364 44.868 o 25 1 11 0.602 2.157 17.511 105.123 o 25 1 12 32.968 40.456 19.789 69.168 o 25 1 13 0.306 -5.595 17.588 104.864 o 25 1 14 2.319 2.165 16.795 113.238 o 25 1 15 41.783 65.113 20.853 59.501 o 25 1 16 0.703 16.853 34.024 27.750 o 25 1 17 0.772 2.067 33.388 29.072 o 25 1 18 8.344 6.519 33.070 29.262 o 25 1 19 4.177 -4.293 32.434 30.706 o 25 1 20 32.434 2.067 32.593 29.249 o 25 1 21 0.294 -2.067 31.162 33.435 o 25 1 22 54.155 10.016 30.844 31.275 o 25 1 23 91.554 25.280 33.706 25.066 o 25 1 24 0.001 -10.811 32.752 30.280 o 25 1 25 6.716 -15.422 32.911 29.729 o 25 1 26 19.797 16.376 36.409 23.784 o 25 1 27 23.205 5.088 38.476 21.409 o 25 1 28 37.591 -24.008 39.907 19.723 o 25 3 0 22.063 10.614 17.408 94.905 o 25 3 1 4.374 4.595 16.917 109.896 o 25 3 2 16.321 7.930 17.534 96.585 o 25 3 3 42.425 57.086 19.151 68.749 o 25 3 4 35.207 19.425 18.594 79.011 o 25 3 5 7.203 4.709 18.401 92.266 o 25 3 6 0.239 1.924 19.064 88.968 o 25 3 7 24.829 27.752 19.111 77.108 o 25 3 8 35.057 14.732 17.482 88.455 o 25 3 9 3.239 4.933 18.716 90.653 o 25 3 10 230.062 253.493 30.069 20.699 o 25 3 11 17.521 18.757 20.405 71.409 o 25 3 12 16.730 10.090 19.711 77.420 o 26 0 0 0.519 13.832 25.121 50.634 o 26 0 2 22.322 21.146 22.736 57.564 o 26 0 4 34.044 38.575 17.648 83.359 o 26 0 6 19.879 11.913 16.323 107.065 o 26 0 8 3.584 -0.344 16.299 120.006 o 26 0 10 0.047 2.543 17.483 105.630 o 26 0 12 61.303 57.237 31.480 28.817 o 26 2 0 14.533 8.492 11.665 199.575 o 26 2 1 6.566 6.246 12.109 202.655 o 26 2 2 5.435 -10.933 12.604 195.101 o 26 2 3 7.221 -7.539 12.726 188.734 o 26 2 4 9.398 -4.129 22.497 62.541 o 26 2 5 145.705 183.468 26.024 30.000 o 26 2 6 1.315 -6.935 20.348 78.106 o 26 2 7 104.750 124.974 24.409 37.509 o 26 2 8 83.268 84.338 22.914 45.061 o 26 2 9 5.155 -6.310 15.263 135.237 o 26 2 10 0.032 -3.392 15.731 131.241 o 26 2 11 25.590 -1.726 19.241 79.846 o 26 2 14 61.824 3.339 29.254 34.200 o 26 2 15 5.492 -14.150 31.321 32.852 o 26 2 16 0.123 -20.351 33.706 28.586 o 26 2 17 17.077 -5.883 32.275 30.473 o 26 4 0 4.066 3.180 26.075 47.224 o 26 4 1 0.122 -3.180 24.803 52.787 o 26 4 2 3.059 -3.021 25.598 49.251 o 27 1 0 92.262 112.622 13.167 79.266 o 27 1 1 59.053 59.026 11.322 123.906 o 27 1 2 145.496 177.736 14.563 53.132 o 27 1 3 1.556 -0.706 9.840 328.095 o 27 1 4 5.553 9.394 10.538 258.835 o 27 1 5 21.337 29.852 8.457 262.185 o 27 1 6 3.542 -7.475 10.113 302.896 o 27 1 7 58.598 57.491 12.719 110.576 o 27 1 11 23.103 19.715 32.911 28.730 o 27 1 12 39.075 -1.749 31.162 31.608 o 27 1 13 0.861 -1.749 31.321 33.070 o 27 1 14 3.815 18.602 32.593 30.052 o 27 1 15 3.724 1.908 31.321 32.890 o 27 1 16 0.803 -15.104 30.526 34.815 o 27 1 17 99.778 -13.196 29.731 31.343 o 27 1 18 4.198 -5.565 30.685 34.283 o 27 1 19 10.523 9.062 28.618 38.653 o 27 1 20 0.568 -7.473 31.798 32.099 o 27 1 21 0.564 3.975 33.070 29.604 o 27 1 22 59.920 -6.042 31.957 29.272 o 27 1 23 0.018 2.067 31.480 32.728 o 27 1 24 0.004 -6.678 34.660 27.038 o 27 3 0 89.350 116.858 24.326 39.289 o 27 3 1 4.606 -6.837 19.874 80.915 o 28 2 0 41.808 69.956 18.284 72.299 o 28 2 1 2.410 -2.226 14.309 156.068 o 28 2 2 1.874 2.226 14.786 145.780 o 28 2 3 87.622 84.583 18.125 61.049 o ; _olex2_exptl_crystal_mounting_method 'At 35-40 degree celcius temperature the compound is sticky solid.' _olex2_submission_original_sample_id R-74 _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 1.387 _oxdiff_exptl_absorpt_empirical_full_min 0.611 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z-1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn S29 S 0.53954(3) 0.12077(14) 0.45424(3) 0.0724(3) Uani 1.000000 . O23 O 0.87791(6) 0.3178(3) 0.28599(6) 0.0594(5) Uani 1.000000 . O003 O 0.28103(7) 0.3288(3) 0.44789(7) 0.0697(5) Uani 1.000000 . O24 O 0.49304(8) 0.6106(4) 0.31192(8) 0.0888(7) Uani 1.000000 . H24 H 0.45889(12) 0.582(6) 0.3209(8) 0.1332(10) Uiso 1.000000 GR C6 C 0.45313(9) 0.3722(4) 0.39418(8) 0.0489(5) Uani 1.000000 . C15 C 0.63691(9) 0.3631(4) 0.34721(8) 0.0475(5) Uani 1.000000 . C8 C 0.51711(9) 0.3766(4) 0.37831(8) 0.0491(5) Uani 1.000000 . C20 C 0.73882(9) 0.1626(4) 0.34117(8) 0.0498(5) Uani 1.000000 . H20 H 0.72483(9) 0.0365(4) 0.35928(8) 0.0598(6) Uiso 1.000000 R C16 C 0.69998(9) 0.3546(4) 0.33010(8) 0.0451(5) Uani 1.000000 . C2 C 0.35831(10) 0.1606(4) 0.39893(9) 0.0555(6) Uani 1.000000 . H2 H 0.33416(10) 0.0301(4) 0.39042(9) 0.0666(7) Uiso 1.000000 R C12 C 0.56236(9) 0.2574(4) 0.40287(8) 0.0506(5) Uani 1.000000 . C14 C 0.62106(9) 0.2519(4) 0.38729(9) 0.0523(5) Uani 1.000000 . H14 H 0.65034(9) 0.1720(4) 0.40412(9) 0.0628(6) Uiso 1.000000 R C19 C 0.81897(9) 0.3416(4) 0.29907(8) 0.0462(5) Uani 1.000000 . C18 C 0.78165(9) 0.5322(4) 0.28677(8) 0.0485(5) Uani 1.000000 . H18 H 0.79555(9) 0.6555(4) 0.26798(8) 0.0583(6) Uiso 1.000000 R C9 C 0.53366(10) 0.4894(4) 0.33841(10) 0.0586(6) Uani 1.000000 . C5 C 0.41609(10) 0.1818(4) 0.38221(9) 0.0554(6) Uani 1.000000 . H5 H 0.43031(10) 0.0641(4) 0.36234(9) 0.0665(7) Uiso 1.000000 R C3 C 0.33688(9) 0.3342(4) 0.42822(8) 0.0508(5) Uani 1.000000 . C17 C 0.72316(9) 0.5363(4) 0.30293(8) 0.0491(5) Uani 1.000000 . H17 H 0.69853(9) 0.6667(4) 0.29516(8) 0.0589(6) Uiso 1.000000 R C21 C 0.79706(10) 0.1563(4) 0.32589(8) 0.0508(5) Uani 1.000000 . H21 H 0.82187(10) 0.0265(4) 0.33366(8) 0.0609(6) Uiso 1.000000 R C22 C 0.90298(11) 0.5067(5) 0.25916(11) 0.0684(7) Uani 1.000000 . H22a H 0.8808(6) 0.520(2) 0.2315(3) 0.1027(11) Uiso 1.000000 GR H22b H 0.9009(8) 0.6582(9) 0.2753(3) 0.1027(11) Uiso 1.000000 GR H22c H 0.9442(3) 0.4694(19) 0.2526(6) 0.1027(11) Uiso 1.000000 GR C7 C 0.43052(10) 0.5490(4) 0.42293(10) 0.0594(6) Uani 1.000000 . H7 H 0.45438(10) 0.6815(4) 0.43084(10) 0.0713(8) Uiso 1.000000 R C10 C 0.59223(10) 0.4814(4) 0.32229(9) 0.0584(6) Uani 1.000000 . H10 H 0.60171(10) 0.5548(4) 0.29494(9) 0.0700(7) Uiso 1.000000 R C4 C 0.37286(11) 0.5304(4) 0.43997(10) 0.0622(7) Uani 1.000000 . H4 H 0.35821(11) 0.6497(4) 0.45933(10) 0.0746(8) Uiso 1.000000 R C1 C 0.24554(12) 0.1164(6) 0.44093(12) 0.0791(8) Uani 1.000000 . H1a H 0.2329(9) 0.109(2) 0.4100(2) 0.1187(13) Uiso 1.000000 GR H1b H 0.2689(4) -0.0256(6) 0.4480(8) 0.1187(13) Uiso 1.000000 GR H1c H 0.2108(6) 0.122(2) 0.4601(6) 0.1187(13) Uiso 1.000000 GR C25 C 0.59754(13) -0.0920(6) 0.46570(12) 0.0950(11) Uani 1.000000 . H25a H 0.6044(9) -0.191(3) 0.4395(3) 0.1425(17) Uiso 1.000000 GR H25b H 0.6338(4) -0.0064(7) 0.4734(9) 0.1425(17) Uiso 1.000000 GR H25c H 0.5858(6) -0.194(3) 0.4904(6) 0.1425(17) 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 S29 0.0601(4) 0.0959(5) 0.0611(5) 0.0086(3) 0.0109(3) 0.0273(4) O23 0.0482(8) 0.0636(10) 0.0663(13) 0.0057(7) 0.0037(7) 0.0078(8) O003 0.0547(9) 0.0835(12) 0.0708(14) 0.0016(8) 0.0106(8) -0.0059(10) O24 0.0587(10) 0.1239(16) 0.0837(16) 0.0262(11) 0.0075(9) 0.0499(14) C6 0.0484(11) 0.0510(12) 0.0474(14) 0.0062(9) 0.0001(9) 0.0040(10) C15 0.0502(11) 0.0466(11) 0.0457(13) 0.0034(9) 0.0010(9) 0.0024(10) C8 0.0496(11) 0.0475(12) 0.0501(14) 0.0025(9) 0.0023(9) 0.0026(10) C20 0.0567(12) 0.0456(12) 0.0472(14) 0.0030(9) 0.0033(10) 0.0079(10) C16 0.0478(10) 0.0462(11) 0.0413(13) 0.0035(9) -0.0008(9) 0.0014(9) C2 0.0590(13) 0.0566(13) 0.0510(15) -0.0061(10) -0.0003(10) -0.0004(11) C12 0.0513(11) 0.0535(12) 0.0472(15) -0.0002(9) 0.0024(10) 0.0032(10) C14 0.0508(11) 0.0561(13) 0.0500(15) 0.0039(10) -0.0033(10) 0.0074(11) C19 0.0457(10) 0.0496(12) 0.0435(13) 0.0023(9) -0.0004(9) -0.0051(10) C18 0.0530(11) 0.0465(12) 0.0461(14) 0.0007(9) 0.0033(9) 0.0053(9) C9 0.0530(12) 0.0619(14) 0.0610(17) 0.0111(11) -0.0015(11) 0.0146(12) C5 0.0599(13) 0.0566(14) 0.0498(16) 0.0015(10) 0.0063(11) -0.0077(11) C3 0.0460(11) 0.0598(14) 0.0466(14) 0.0059(9) -0.0009(9) 0.0039(10) C17 0.0528(11) 0.0455(11) 0.0490(14) 0.0077(9) -0.0005(10) 0.0040(10) C21 0.0544(12) 0.0455(12) 0.0524(15) 0.0093(9) -0.0019(10) 0.0037(10) C22 0.0567(13) 0.0762(17) 0.072(2) -0.0054(12) 0.0094(12) 0.0073(14) C7 0.0561(12) 0.0529(13) 0.0693(19) 0.0007(10) 0.0025(12) -0.0078(12) C10 0.0572(13) 0.0645(14) 0.0535(16) 0.0105(11) 0.0080(11) 0.0186(12) C4 0.0609(13) 0.0572(14) 0.0685(19) 0.0096(11) 0.0053(12) -0.0121(12) C1 0.0584(14) 0.100(2) 0.079(2) -0.0116(14) 0.0072(13) -0.0056(18) C25 0.0800(18) 0.124(3) 0.081(2) 0.0197(18) 0.0098(16) 0.057(2) 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 C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 7 0.33 0.36 0 0 8 0.31 0.43 0 0 9 5.48 0.83 0 0 10 0.05 0.47 0 0 11 0.45 0.47 0 0 12 0.1 0.4 0 0 13 -0.05 0.45 0 0 14 0.6 0.56 0 0 15 0.06 0.53 0 0 16 0.95 0.67 0 0 17 -0.33 0.67 0 0 18 0.07 0.69 0 0 19 0.42 0.8 0 0 20 0.65 1.02 0 0 22 -0.76 1.1 0 0 23 -0.12 1.1 0 0 24 0.25 1.22 0 0 25 0.36 1.13 0 0 26 1.07 1.23 0 0 27 -1 1.26 0 0 28 -1.03 1.17 0 0 29 -0.1 0.91 0 0 29 -0.24 1.31 0 0 30 3.11 1.1 0 0 30 -1.73 1.48 0 0 31 0.89 1.34 0 0 32 -0.53 1.48 0 0 33 -0.14 1.53 0 0 34 -1 1.9 0 0 35 1.83 1.91 0 0 37 -1.11 2.45 0 0 38 -1.8 2.83 0 0 39 0.46 2.62 0 0 40 -1.14 2.93 0 0 41 -2.32 3.17 0 0 42 -1.63 3.11 0 0 43 -0.48 3.25 0 2 0 31.16 1.66 0 -2 -1 30.26 1.58 0 2 1 30.26 1.56 0 2 -1 30.15 1.64 0 2 2 212.96 5.72 0 2 -2 197.11 5.85 0 -2 -2 200.94 5.65 0 2 3 79.25 2.73 0 -2 -3 75.38 2.68 0 2 -3 75.1 2.95 0 -2 -4 430.35 10.66 0 2 -4 435.01 11.23 0 2 4 432.73 10.58 0 -2 -5 138.92 4.07 0 -2 -6 66.89 2.36 0 -2 -7 186.86 5.12 0 -2 -8 205.35 5.49 0 2 -9 9.68 0.87 0 2 -9 9.31 1.62 0 -2 -9 10.08 0.78 0 2 -10 141.61 3.22 0 -2 -10 132.18 2.8 0 2 -11 17.11 1.13 0 2 -11 33.16 2.6 0 2 -12 38.54 1.84 0 2 -13 0.26 1 0 2 -13 6.76 0.79 0 2 -14 2.39 1.36 0 2 -14 46 1.95 0 2 -15 15.56 1.98 0 2 -15 168.37 3.67 0 2 -16 71.24 2.98 0 2 -16 80.97 3.92 0 2 -17 16.92 2.01 0 2 -17 10.93 1.12 0 2 -18 84.44 3.79 0 2 -18 51.78 2.59 0 2 -19 53.16 2.94 0 2 -19 32.42 2.05 0 2 -20 4.05 1.45 0 2 -21 16.03 1.97 0 -2 22 0.8 0.82 0 2 -22 1.72 1.72 0 2 -23 3.61 1.97 0 -2 23 41.92 2.32 0 -2 24 -0.1 0.84 0 -2 25 6.45 1.2 0 2 -25 0.19 2.39 0 -2 26 2.36 1.07 0 -2 27 27.11 2.17 0 -2 28 6.45 1.33 0 -2 29 5.41 1.31 0 2 35 0.8 2.31 0 2 36 2.3 2.17 0 2 37 0.7 2.04 0 2 38 6.04 2.28 0 2 39 1.96 1.89 0 2 40 -0.16 2.02 0 2 41 0.32 1.96 0 2 42 0.34 2.1 0 2 43 -1.31 2.39 0 2 44 1.27 2.74 0 4 0 163.55 5.97 0 4 -1 64.06 3.39 0 4 1 68.06 3.46 0 4 -2 51.67 3.02 0 4 2 46.3 2.75 0 4 3 1.72 0.9 0 4 -3 0.12 0.96 0 4 -4 13.76 1.71 0 4 4 13.02 1.46 0 4 -5 156.76 6.08 0 4 5 141.09 5.13 0 4 -6 23.01 2.25 0 4 -7 18.08 2.01 0 -4 -7 17.43 0.81 0 4 -7 16.47 0.79 0 4 -8 40.02 1.57 0 -4 -8 41.05 1.57 0 4 -8 41.85 2.93 0 -4 -9 100.44 3.96 0 4 -9 94.12 4.67 0 -4 -9 94.13 2.99 0 -4 -10 51.41 2.65 0 4 -10 42.81 3.14 0 4 -11 1.5 1.13 0 -4 -11 1.63 0.87 0 -4 -12 34.01 2.02 0 4 -12 33.45 2.19 0 4 -12 30.09 2.68 0 4 -13 174.38 7.05 0 -4 -13 168.12 5.58 0 4 -13 183.94 6.06 0 4 -14 27.51 2.01 0 4 -14 23.32 2.49 0 -4 -14 25.6 1.78 0 4 -15 13.8 1.45 0 4 -15 12.63 1.93 0 -4 -15 12.34 1.32 0 -4 -16 -0.14 0.65 0 4 -16 0.16 2.01 0 4 -16 0.18 0.72 0 4 -16 -0.17 1.42 0 4 -17 10.79 1.33 0 -4 -17 9.58 1.17 0 4 -17 9.4 1.96 0 -4 -18 13.15 1.31 0 4 -18 15.14 2.21 0 4 -18 14.49 1.54 0 4 -19 1.72 1.92 0 4 -19 0.7 0.83 0 4 -19 0.93 1.25 0 -4 -19 1.09 0.78 0 4 -20 6.12 1.77 0 -4 -20 7.26 1.14 0 4 -20 9.84 1.39 0 -4 -21 20.99 1.63 0 4 -21 22.73 2 0 4 -22 6.39 1.23 0 -4 -22 5.79 0.99 0 -4 -23 0.52 0.69 0 4 -23 1.18 1.04 0 4 -24 6.95 1.33 0 -4 -24 5.69 0.98 0 -4 -25 4.44 0.97 0 4 -25 4.86 1.28 0 4 -26 6.31 1.97 0 -4 -26 8.2 1.12 0 4 -26 9.43 1.63 0 -4 -27 0.24 0.77 0 4 -27 -0.22 1.58 0 4 -28 -0.23 1.69 0 -4 -28 0.06 0.78 0 4 -29 0.23 1.69 0 4 -30 -0.23 1.71 0 6 0 70.52 4.29 0 6 1 12.62 2.18 0 6 -1 15.45 2.35 0 6 2 17.93 2.29 0 6 -2 18.86 2.52 0 6 3 0.57 1.31 0 6 -3 1.43 1.61 0 6 -4 -0.19 1.63 0 6 -5 2.69 1.7 0 6 -6 8.73 2 0 6 -7 5.79 1.95 0 6 -8 8.97 2.1 0 6 -9 0.98 1.56 0 6 -10 0.2 1.72 0 6 -11 2.47 1.74 0 6 -12 0.84 1.61 0 6 -13 5.17 1.43 0 6 -13 5.6 1.95 0 6 -14 0.27 1.27 0 6 -14 -1.31 1.87 0 6 -15 2.18 1.34 0 6 -15 1.79 1.83 0 6 -16 0.46 1.68 0 6 -16 0.39 1.1 0 6 -17 1.4 1.67 0 6 -17 2.82 1.3 0 6 -18 5.7 2.15 0 6 -18 3.44 1.34 0 6 -19 1.84 1.35 0 6 -20 0.78 1.32 0 6 -21 9.63 1.87 -1 1 44 0.44 2.67 -1 1 43 -0.8 2.51 -1 1 42 -1.05 2.2 -1 1 41 1.46 1.91 -1 1 40 -0.95 1.98 -1 1 39 -0.77 1.81 -1 1 38 0.75 1.71 -1 1 37 -0.16 1.81 -1 1 36 0.5 1.9 -1 1 34 -0.32 1.7 -1 1 33 0.44 1.59 -1 1 32 -0.68 1.53 -1 1 31 -0.59 1.24 -1 1 30 -0.11 1.23 -1 -1 30 2.72 1.07 -1 1 29 0.67 1.26 -1 -1 29 10.06 1.42 -1 1 28 -0.11 1.16 -1 -1 28 8.97 1.36 -1 -1 27 12.95 1.49 -1 1 27 0.45 1.16 -1 -1 26 0.53 0.75 -1 1 26 2.02 1.32 -1 1 25 2.02 1.41 -1 -1 25 13.91 1.44 -1 1 23 0.54 1.37 1 1 -15 9.12 1.28 1 1 -14 3.6 1.08 1 1 -13 100.1 4 1 1 -13 125.66 3.79 1 1 -12 255.9 7.29 1 1 -12 247.42 6.63 1 1 -11 374.9 9.63 1 1 -11 370.1 9.3 1 1 -10 15.26 0.95 1 1 -10 19.01 1.33 1 1 -9 201.06 5.8 1 1 -9 296.21 7.1 1 1 -8 5.5 0.54 -1 -1 8 5.07 0.56 1 1 -7 84.69 1.8 1 1 -7 0.06 0.8 1 1 -6 228.62 5.8 1 1 -5 436.77 10.32 -1 1 2 647.63 14.81 -1 1 1 198.8 5.06 1 -1 0 306.17 7.99 -1 1 0 352.35 8.02 1 1 1 434.68 10.03 -1 1 -1 438.83 10.34 1 -1 1 421.29 10.25 1 1 2 1.77 0.28 -1 1 -2 2 0.4 1 -1 2 2.63 0.44 -1 1 -3 9994.78 219.17 1 1 3 9999 218.56 -1 1 -4 8031.73 176.38 -1 1 -5 864.73 19.66 -1 -1 -5 872.51 19.36 -1 1 -6 449.37 14.98 -1 1 -6 779.42 14.72 -1 1 -7 2682.69 56.56 -1 1 -7 2445.92 56.15 -1 1 -8 2548.32 52.7 -1 1 -8 2234.12 52.23 -1 1 -9 596.05 12.88 1 -1 9 610.32 13.19 1 -1 10 649.46 13.74 -1 1 -10 548.08 12.39 -1 1 -11 10.58 0.8 1 -1 11 7.34 1.08 -1 1 -12 801.89 6.59 -1 1 -12 4.94 1.16 1 -1 13 191.07 4.85 -1 1 -13 6.29 1.52 -1 1 -14 0.78 0.95 1 -1 14 -0.28 0.88 1 -1 15 1.18 1.04 -1 1 -15 2.93 1.23 1 -1 16 2.1 1.08 -1 1 -16 1.84 1.55 1 -1 17 127.88 3.09 1 -1 17 4.31 1.47 1 -1 18 1.86 1.26 1 -1 18 20.69 1.38 1 -1 19 22.64 1.44 1 -1 19 -0.12 1.18 1 -1 20 42.37 1.98 1 -1 20 0.51 1.28 1 -1 21 0.13 1.25 1 -1 21 99.6 3.02 1 -1 22 43.31 2.11 1 -1 22 0.27 1.4 1 -1 23 0.29 1.47 1 -1 23 4.63 0.95 1 -1 24 39.61 2.12 1 -1 24 -1.64 1.62 1 -1 25 -0.77 1.65 1 -1 25 13.92 1.44 1 -1 26 6.16 1.13 1 -1 26 -1.59 1.87 1 1 27 2.5 1.91 1 -1 27 29.62 2.01 1 -1 28 -0.5 1.73 1 -1 28 5.87 1.13 1 -1 29 0.35 1.84 1 -1 29 4.36 1.09 1 1 29 -0.58 1.46 1 -1 30 -1.61 1.98 1 1 30 0.43 1.6 1 1 31 -0.99 1.53 1 -1 31 -2.06 2.09 1 1 32 0.4 1.38 1 -1 32 -0.4 2.14 1 1 33 -0.13 1.46 1 -1 33 -0.21 2.4 1 -1 34 0.44 2.61 1 1 34 0.14 1.5 1 1 35 -0.97 1.61 1 1 36 1.42 1.78 1 1 37 0.17 1.95 1 1 38 0.19 2.19 1 1 40 0.38 2.23 1 1 41 1.59 2.16 -1 1 -42 0.79 1.78 1 1 42 -0.51 2.16 1 1 43 -1.92 2.27 1 1 44 -0.71 2.18 -1 3 45 3.76 2.43 -1 3 44 -3.47 2.3 -1 3 43 -0.9 2.28 -1 3 42 0.19 2.39 -1 3 41 6.73 2.89 1 3 -25 19.46 2.59 1 3 -24 21.32 2.01 1 3 -24 44.28 3.31 1 3 -23 19 1.83 1 3 -23 34.25 3.03 1 3 -22 25.52 2.91 1 3 -22 13.41 1.48 1 3 -21 -0.2 0.74 1 3 -21 12.07 2.73 1 3 -20 36.2 2.14 1 -3 -20 30.09 1.7 1 -3 -19 0.63 0.6 1 3 -19 1.31 1.82 1 3 -19 1.14 0.77 1 3 -18 0.24 1.46 1 3 -18 1.72 0.77 1 -3 -18 1.92 0.74 1 -3 -17 21 1.44 1 3 -17 23.92 1.69 1 3 -16 2.62 0.81 1 -3 -16 0.77 0.63 1 3 -16 -0.4 1.61 1 -3 -15 19.39 1.4 1 3 -15 26.17 1.71 1 3 -14 -0.15 0.58 1 -3 -14 0.52 0.6 1 3 -14 -1.05 1.95 1 3 -13 4.6 0.85 1 -3 -13 3.48 0.76 1 -3 -12 44.52 2.08 1 3 -12 47.48 2.28 1 -3 -11 8.8 1.01 1 3 -11 7.69 1.05 1 -3 -10 21.9 1.5 1 -3 -9 2.97 0.74 1 -3 -8 316.39 8.61 1 -3 -7 94.34 3.63 1 3 -7 102.94 4.29 1 -3 -6 41.96 2.16 1 3 -6 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1.58 24 0 5 0.14 1.17 -24 0 -5 -0.82 1.71 24 0 6 5.68 1.58 -24 0 -6 2.29 1.55 24 0 7 0.14 1.3 -24 0 -7 -0.42 1.54 -24 0 -8 17.48 2.6 24 0 8 16.54 2.24 -24 0 -9 -0.65 1.62 24 0 9 1.3 1.4 -24 0 -10 19.92 2.78 24 0 10 18.23 2.28 24 0 11 0.14 1.3 -24 0 -11 0.22 1.48 24 0 12 6.04 1.65 -24 0 -12 6.44 2.01 24 0 13 0.12 0.3 -24 0 -13 1.11 1.53 24 0 13 0.14 1.25 24 0 14 0.1 0.4 -24 0 -14 1.59 1.74 24 0 14 -0.14 1.44 24 0 15 0.02 0.49 -24 0 -15 0.23 1.54 24 0 16 26.43 1.16 -24 0 -16 21.38 2.97 -24 0 -17 0.24 1.77 -24 0 -18 48.68 4.38 24 2 -17 -1.03 1.3 24 2 -16 0.44 1.17 24 2 -15 17.32 1.93 24 2 -14 2.6 1.23 24 2 -13 11.07 1.64 24 2 -12 0.38 0.97 24 2 -11 9.59 1.41 -24 2 10 0.63 1.51 24 2 -10 0.82 0.91 -24 -2 10 0.21 1.46 -24 2 9 8.17 1.97 -24 -2 9 10.73 2.2 24 2 -9 9.18 1.37 24 2 -8 2.51 0.96 -24 2 8 1.25 1.58 -24 -2 8 0.21 1.5 24 2 -7 11.52 1.44 -24 2 7 13.09 2.29 -24 -2 7 10.62 2.17 24 2 -6 0.08 0.76 -24 2 6 0.21 1.45 -24 -2 6 -0.2 1.54 -24 2 5 1.63 1.48 -24 -2 5 3.01 1.55 24 2 -5 3.97 1.06 24 2 -4 1.35 0.91 -24 2 4 1.59 1.43 -24 -2 4 0.2 1.44 24 2 -3 5.12 1.07 -24 2 3 3.35 1.56 -24 -2 3 2.34 1.49 24 2 -2 0.08 0.86 -24 2 2 -0.39 1.42 -24 -2 2 -0.38 1.57 24 2 -1 -0.08 0.84 -24 2 1 -0.39 1.4 -24 -2 1 0.58 1.48 24 2 0 2.27 0.94 -24 2 0 1.59 1.51 -24 -2 0 1.18 1.55 -24 2 -1 5.21 1.76 -24 -2 -1 5.53 1.82 -24 2 -2 2.62 1.53 -24 -2 -2 2.59 1.54 -24 2 -3 3.82 1.76 -24 -2 -3 3.76 1.69 -24 2 -4 -0.4 1.6 -24 -2 -4 -0.2 1.54 -24 2 -5 2.63 1.59 -24 -2 -5 -0.4 1.61 -24 2 -6 -0.41 1.86 -24 -2 -6 0.6 1.56 24 -2 6 1.42 1.33 -24 2 -7 11.37 2.28 -24 -2 -7 14.48 2.43 -24 2 -8 1.67 1.57 -24 -2 -8 -0.62 1.67 -24 2 -9 5.01 1.85 -24 -2 -9 4.74 1.83 24 -2 9 7.98 1.64 -24 2 -10 2.97 1.77 -24 -2 -10 1.05 1.63 24 -2 10 0.08 1.33 -24 -2 -11 3.66 1.76 24 -2 11 -0.23 1.34 -24 2 -12 9.94 2.26 -24 -2 -12 15.05 2.55 24 -2 13 1.31 1.41 -24 2 -13 2.45 1.74 -24 -2 -13 2.86 1.83 24 -2 14 0.35 1.47 -24 2 -14 0.45 1.75 -24 -2 -14 0.22 1.73 -24 2 -15 6.98 2.19 24 -2 15 -0.09 1.55 -24 -2 -15 5.17 2.06 -24 2 -16 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2.37 -25 3 8 11.1 2.34 -25 3 7 7.96 2.23 25 3 -7 3.79 1.3 -25 -3 7 4.92 1.88 25 3 -6 2.34 1.3 -25 3 6 3.77 1.84 -25 -3 6 2.26 1.83 25 3 -5 8.39 1.53 -25 3 5 9.78 2.25 -25 -3 5 8.75 2.17 25 3 -4 0.11 1.15 -25 3 4 0.21 1.6 -25 -3 4 -1.02 1.78 25 3 -3 0.55 1.15 -25 3 3 0.41 1.72 -25 -3 3 -0.81 1.74 -25 -3 2 -0.39 1.56 25 3 -2 0.22 1.29 -25 3 2 0.2 1.71 -25 3 1 -1.2 1.53 -25 -3 1 -0.59 1.56 -25 3 0 0.2 1.51 -25 -3 0 1.16 1.59 -25 3 -1 0.39 1.52 -25 -3 -1 0.19 1.49 -25 3 -2 0.2 1.58 -25 -3 -2 0.79 1.54 -25 3 -3 4.06 1.83 -25 -3 -3 3.18 1.6 -25 3 -4 1.86 1.69 -25 -3 -4 0.61 1.62 -25 3 -5 0.83 1.7 -25 -3 -5 -0.2 1.58 -25 3 -6 -0.41 1.77 -25 -3 -6 0.61 1.63 -25 3 -7 1.66 1.71 -25 -3 -7 1.83 1.69 -25 3 -8 0.42 1.56 -25 -3 -8 1.43 1.55 -25 3 -9 0.84 1.68 -25 -3 -9 -0.21 1.65 -25 3 -10 14.55 2.65 -25 -3 -10 17.17 2.7 -25 3 -11 1.08 1.81 -25 -3 -11 1.28 1.82 -25 3 -12 0.43 1.71 -25 -3 -12 0.85 1.8 -26 0 11 0.46 1.52 -26 0 10 1.38 1.5 -26 0 9 -0.69 1.65 -26 0 8 13.42 2.47 -26 0 7 -0.23 1.51 -26 0 6 -2.92 1.61 -26 0 5 0.65 1.34 -26 0 4 1.52 1.45 -26 0 3 -0.21 1.31 -26 0 2 5.3 1.88 -26 0 1 -0.87 1.34 -26 0 0 0.87 1.58 -26 0 -1 0.22 1.46 -26 0 -2 1.33 1.43 -26 0 -3 -0.66 1.56 26 0 4 3.54 1.48 -26 0 -4 1.32 1.47 26 0 5 0.16 1.38 -26 0 -5 0.22 1.48 26 0 6 1.24 1.4 -26 0 -6 0.22 1.51 26 0 7 0.16 1.42 -26 0 -7 -0.45 1.53 26 0 8 0.16 1.36 -26 0 -8 -0.23 1.56 26 0 9 0.16 1.38 -26 0 -9 0.23 1.65 26 0 10 0.63 1.38 -26 0 -10 -0.46 1.82 26 0 11 0.15 1.41 -26 0 -11 0.23 1.76 -26 0 -12 3.6 1.98 26 2 -15 7.5 1.55 26 2 -14 0.96 1.27 26 2 -13 1.88 1.11 26 2 -12 0.67 1.01 26 2 -11 0.3 1.07 26 2 -10 0.47 1.09 26 2 -9 14.16 1.62 -26 2 9 14.63 2.6 -26 -2 9 15.97 2.72 26 2 -8 4.22 1.21 -26 2 8 2.26 1.83 -26 -2 8 3.11 1.83 -26 2 7 3.35 1.9 -26 -2 7 2.2 1.6 26 2 -7 2.45 1.11 26 2 -6 -0.24 0.96 -26 2 6 -0.89 1.72 -26 -2 6 -0.22 1.87 26 2 -5 2.89 1.1 -26 2 5 4.63 1.91 -26 -2 5 2.61 1.76 -26 2 4 -0.44 1.9 -26 -2 4 -0.65 1.86 26 2 -4 0.31 0.93 26 2 -3 14.47 1.56 -26 2 3 13.92 2.54 -26 -2 3 15.82 2.7 26 2 -2 5.32 1.1 -26 2 2 6.18 2.02 -26 -2 2 1.89 1.69 26 2 -1 5.6 1.14 -26 2 1 5.25 1.95 -26 -2 1 5.79 2.01 26 2 0 0.54 0.92 -26 2 0 0.21 1.74 -26 -2 0 0.84 1.7 26 2 1 0.49 0.97 -26 2 -1 -0.22 1.71 -26 -2 -1 0.85 1.77 -26 2 -2 -0.87 1.69 -26 -2 -2 -0.85 1.89 26 2 2 -0.49 1.02 -26 2 -3 -0.88 1.93 -26 -2 -3 -1.08 1.79 26 2 3 0.08 1.01 -26 2 -4 -1.75 1.88 -26 -2 -4 1.08 1.69 -26 2 -5 11.62 2.33 -26 -2 -5 11.46 2.3 -26 2 -6 -0.22 1.82 -26 -2 -6 -0.65 1.8 -26 2 -7 6.2 2.1 -26 -2 -7 9.17 2.25 -26 2 -8 4.69 1.99 -26 -2 -8 5.95 2.09 -26 2 -9 0.45 1.64 -26 -2 -9 -0.45 1.65 26 -2 9 -1.22 1.7 -26 2 -10 -0.23 1.88 -26 -2 -10 -0.23 1.58 26 -2 10 -0.18 1.72 -26 -2 -11 0.23 1.6 26 -2 11 -0.5 1.85 26 -2 14 0.21 1.84 26 -2 15 -0.89 1.97 26 -2 16 -1.28 2.12 26 -2 17 -0.37 2.03 26 4 -5 -1.08 1.45 26 4 -4 0.94 1.33 26 4 -3 -0.4 1.47 -26 -4 2 -0.2 1.62 -26 -4 1 -0.4 1.63 -26 -4 0 0.2 1.64 -26 -4 -1 -0.2 1.56 -26 -4 -2 -0.19 1.61 -27 1 8 4.01 1.68 -27 -1 8 4.92 1.99 -27 1 7 -0.23 1.61 -27 -1 7 0.7 1.6 -27 1 6 0.23 1.78 -27 -1 6 0.46 1.75 -27 1 5 26.56 3.27 -27 -1 5 27.05 3.25 27 1 -5 27.3 1.81 27 1 -4 0.93 0.9 -27 1 4 -1.35 1.77 -27 -1 4 -1.34 1.77 27 1 -3 0.54 0.83 -27 1 3 -1.12 1.81 -27 -1 3 1.34 1.7 27 1 -2 0.47 0.76 -27 1 2 -0.66 1.75 -27 -1 2 -2.4 1.81 27 1 -1 0.21 0.78 -27 1 1 -0.66 1.61 -27 -1 1 -0.87 1.7 -27 1 0 5.64 1.86 -27 -1 0 5.6 1.91 27 1 0 7.67 0.98 -27 1 -1 4.06 1.94 -27 -1 -1 1.79 1.68 27 1 1 4.22 0.86 -27 1 -2 11.45 2.44 -27 -1 -2 11.15 2.45 27 1 2 11.13 1.08 27 1 3 -0.17 0.7 -27 1 -3 -0.46 1.92 -27 -1 -3 0.68 1.83 27 1 4 0.6 0.79 -27 1 -4 0.23 1.78 -27 -1 -4 0.91 1.67 27 1 5 1.47 0.66 27 1 5 2.53 1.4 -27 1 -5 1.15 1.57 -27 -1 -5 2.96 1.76 27 1 6 -0.27 0.75 -27 1 -6 -0.92 1.65 -27 -1 -6 -0.46 1.75 27 1 7 3.98 0.75 -27 1 -7 4.41 1.83 -27 -1 -7 1.38 1.73 27 -1 11 1.24 2.07 27 -1 12 -0.11 1.96 27 -1 13 -0.11 1.97 27 -1 14 1.17 2.05 27 -1 15 0.12 1.97 27 -1 16 -0.95 1.92 27 -1 17 -0.83 1.87 27 -1 18 -0.35 1.93 27 -1 19 0.57 1.8 27 -1 20 -0.47 2 27 -1 21 0.25 2.08 27 -1 22 -0.38 2.01 27 -1 23 0.13 1.98 27 -1 24 -0.42 2.18 27 3 -13 2.23 1.29 27 3 -12 -0.11 1.21 27 3 -11 1.03 1.31 27 3 -10 1.11 1.21 27 3 -9 -0.86 1.15 27 3 -8 0.11 1.23 27 3 -7 -0.1 1.13 27 3 -6 0.21 1.14 27 3 -5 7.34 1.43 27 3 -4 5.01 1.37 27 3 -3 2.38 1.2 27 3 -2 0.74 1.11 27 3 -1 -0.11 1.16 27 3 0 7.35 1.53 27 3 1 -0.43 1.25 28 2 -12 0.2 1.2 28 2 -11 0.09 1.1 28 2 -10 0.99 1.09 28 2 -9 1.69 1.08 28 2 -8 1.36 1.11 28 2 -7 0.25 1.01 28 2 -6 0.71 1.05 28 2 -5 7.11 1.28 28 2 -4 0.08 0.96 28 2 -3 2.85 1.09 28 2 -2 0.85 0.97 28 2 -1 12.9 1.46 28 2 0 4.4 1.15 28 2 1 -0.14 0.9 28 2 2 0.14 0.93 28 2 3 5.32 1.14 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 C25 S29 C12 103.55(13) . . ? C22 O23 C19 117.64(17) . . ? C1 O003 C3 117.3(2) . . ? C9 O24 H24 109.5 . . ? C5 C6 C8 120.0(2) . . ? C7 C6 C8 121.8(2) . . ? C7 C6 C5 118.2(2) . . ? C14 C15 C16 121.3(2) . . ? C10 C15 C16 120.2(2) . . ? C10 C15 C14 118.5(2) . . ? C12 C8 C6 120.6(2) . . ? C9 C8 C6 121.9(2) . . ? C9 C8 C12 117.40(19) . . ? C16 C20 H20 119.23(12) . . ? C21 C20 H20 119.23(13) . . ? C21 C20 C16 121.5(2) . . ? C20 C16 C15 121.53(19) . . ? C17 C16 C15 121.82(18) . . ? C17 C16 C20 116.65(18) . . ? C5 C2 H2 120.28(14) . . ? C3 C2 H2 120.28(13) . . ? C3 C2 C5 119.4(2) . . ? C8 C12 S29 115.92(16) . . ? C14 C12 S29 123.26(18) . . ? C14 C12 C8 120.8(2) . . ? C12 C14 C15 121.3(2) . . ? H14 C14 C15 119.37(12) . . ? H14 C14 C12 119.37(14) . . ? C18 C19 O23 124.7(2) . . ? C21 C19 O23 115.49(18) . . ? C21 C19 C18 119.76(19) . . ? H18 C18 C19 120.54(13) . . ? C17 C18 C19 118.9(2) . . ? C17 C18 H18 120.54(13) . . ? C8 C9 O24 122.1(2) . . ? C10 C9 O24 115.9(2) . . ? C10 C9 C8 122.0(2) . . ? C2 C5 C6 121.8(2) . . ? H5 C5 C6 119.09(13) . . ? H5 C5 C2 119.09(14) . . ? C2 C3 O003 124.6(2) . . ? C4 C3 O003 115.6(2) . . ? C4 C3 C2 119.8(2) . . ? C18 C17 C16 122.73(19) . . ? H17 C17 C16 118.64(12) . . ? H17 C17 C18 118.64(13) . . ? C19 C21 C20 120.38(19) . . ? H21 C21 C20 119.81(13) . . ? H21 C21 C19 119.81(12) . . ? H22a C22 O23 109.5 . . ? H22b C22 O23 109.5 . . ? H22b C22 H22a 109.5 . . ? H22c C22 O23 109.5 . . ? H22c C22 H22a 109.5 . . ? H22c C22 H22b 109.5 . . ? H7 C7 C6 119.66(13) . . ? C4 C7 C6 120.7(2) . . ? C4 C7 H7 119.66(15) . . ? C9 C10 C15 120.0(2) . . ? H10 C10 C15 120.02(13) . . ? H10 C10 C9 120.02(15) . . ? C7 C4 C3 120.1(2) . . ? H4 C4 C3 119.96(13) . . ? H4 C4 C7 119.96(15) . . ? H1a C1 O003 109.5 . . ? H1b C1 O003 109.5 . . ? H1b C1 H1a 109.5 . . ? H1c C1 O003 109.5 . . ? H1c C1 H1a 109.5 . . ? H1c C1 H1b 109.5 . . ? H25a C25 S29 109.5 . . ? H25b C25 S29 109.5 . . ? H25b C25 H25a 109.5 . . ? H25c C25 S29 109.5 . . ? H25c C25 H25a 109.5 . . ? H25c C25 H25b 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 S29 C12 1.773(2) . ? S29 C25 1.772(3) . ? O23 C19 1.374(2) . ? O23 C22 1.422(3) . ? O003 C3 1.373(3) . ? O003 C1 1.423(3) . ? O24 H24 0.8200 . ? O24 C9 1.368(3) . ? C6 C8 1.500(3) . ? C6 C5 1.377(3) . ? C6 C7 1.387(3) . ? C15 C16 1.493(3) . ? C15 C14 1.382(3) . ? C15 C10 1.397(3) . ? C8 C12 1.403(3) . ? C8 C9 1.386(3) . ? C20 H20 0.9300 . ? C20 C16 1.401(3) . ? C20 C21 1.373(3) . ? C16 C17 1.382(3) . ? C2 H2 0.9300 . ? C2 C5 1.383(3) . ? C2 C3 1.375(3) . ? C12 C14 1.386(3) . ? C14 H14 0.9300 . ? C19 C18 1.383(3) . ? C19 C21 1.380(3) . ? C18 H18 0.9300 . ? C18 C17 1.387(3) . ? C9 C10 1.389(3) . ? C5 H5 0.9300 . ? C3 C4 1.386(3) . ? C17 H17 0.9300 . ? C21 H21 0.9300 . ? C22 H22a 0.9600 . ? C22 H22b 0.9600 . ? C22 H22c 0.9600 . ? C7 H7 0.9300 . ? C7 C4 1.383(3) . ? C10 H10 0.9300 . ? C4 H4 0.9300 . ? C1 H1a 0.9600 . ? C1 H1b 0.9600 . ? C1 H1c 0.9600 . ? C25 H25a 0.9600 . ? C25 H25b 0.9600 . ? C25 H25c 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 S29 C12 C8 C6 -3.5(2) . . . . ? S29 C12 C8 C9 178.80(19) . . . . ? S29 C12 C14 C15 -179.38(19) . . . . ? O23 C19 C18 C17 -179.0(2) . . . . ? O23 C19 C21 C20 179.5(2) . . . . ? O003 C3 C2 C5 -178.1(3) . . . . ? O003 C3 C4 C7 178.2(2) . . . . ? O24 C9 C8 C6 2.3(3) . . . . ? O24 C9 C8 C12 180.0(3) . . . . ? O24 C9 C10 C15 179.6(2) . . . . ? C6 C8 C12 C14 177.1(2) . . . . ? C6 C8 C9 C10 -176.1(2) . . . . ? C6 C5 C2 C3 0.2(3) . . . . ? C6 C7 C4 C3 -0.3(3) . . . . ? C15 C16 C20 C21 -179.2(2) . . . . ? C15 C16 C17 C18 179.9(2) . . . . ? C15 C14 C12 C8 -0.0(3) . . . . ? C15 C10 C9 C8 -1.9(3) . . . . ? C20 C16 C17 C18 0.4(3) . . . . ? C20 C21 C19 C18 -1.3(3) . . . . ? C16 C17 C18 C19 -1.5(3) . . . . ? C2 C3 C4 C7 -1.2(3) . . . . ?