#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:33:32 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178484 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/05/4030588.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_4030588 loop_ _publ_author_name 'Wang, Zi-Tian' 'Zhao, Yuan' 'Wang, Zhan-Yong' 'Cheng, Ying' _publ_section_title ; N-Heterocyclic Carbene-Catalyzed Diastereoselective and Enantioselective Reaction of 2-Aroylvinylcinnamaldehydes with \a,\b-Unsaturated Imines: Complete Control and Switch of Diastereoselectivity by N-Substituents of Catalysts. ; _journal_issue 3 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 1727 _journal_page_last 1734 _journal_paper_doi 10.1021/jo502668c _journal_volume 80 _journal_year 2015 _chemical_absolute_configuration ad _chemical_formula_moiety 'C40 H32 Br N O4 S' _chemical_formula_sum 'C40 H32 Br N O4 S' _chemical_formula_weight 702.63 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.1133(17) _cell_length_b 13.543(2) _cell_length_c 23.296(4) _cell_measurement_reflns_used 10864 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 34.93 _cell_measurement_theta_min 1.74 _cell_volume 3190.7(9) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction CrystalClear _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 113(2) _diffrn_detector_area_resol_mean 7.314 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku Saturn70 CCD' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_unetI/netI 0.0632 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 43907 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.973 _diffrn_reflns_theta_min 1.739 _diffrn_source 'rotating anode' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.399 _exptl_absorpt_correction_T_max 0.845 _exptl_absorpt_correction_T_min 0.714 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1448 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.711 _refine_diff_density_min -0.607 _refine_diff_density_rms 0.075 _refine_ls_abs_structure_details ; Flack x determined using 2834 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.012(3) _refine_ls_extinction_coef 0.0062(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 430 _refine_ls_number_reflns 9256 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.985 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0391 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.0727 _reflns_Friedel_coverage 0.800 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 7914 _reflns_number_total 9256 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo502668c_si_003.cif _cod_data_source_block shelxl _cod_depositor_comments 'Adding full bibliography for 4030588--4030589.cif.' _cod_original_cell_volume 3190.6(10) _cod_database_code 4030588 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.712 _shelx_estimated_absorpt_t_max 0.850 _shelxl_version_number 2014-1 _shelx_res_file ; TITL _r140310e CELL 0.71075 10.11330 13.54270 23.29580 90.000 90.000 90.000 ZERR 4 0.00170 0.00240 0.00410 0.000 0.000 0.000 LATT -1 SYMM .50+X, .50-Y, -Z SYMM -X, .50+Y, .50-Z SYMM .50-X, -Y, .50+Z SFAC C H N O S BR UNIT 160 128 4 16 4 4 SHEL 99999.000000 0.000000 L.S. 5 FMAP 2 PLAN 5 WPDB HTAB BOND $H CONF TEMP -159.8 ACTA EQIV $1 -x+3/2, -y, z+1/2 HTAB C2 Br1_$1 EQIV $2 x+1/2, -y+1/2, -z+1 HTAB C2 O3_$2 HTAB C13 Br1_$1 EQIV $3 -x+1, y-1/2, -z+1/2 HTAB C23 O4_$3 HTAB N1 O1 SIZE 0.260 0.200 0.120 WGHT 0.031300 EXTI 0.006182 FVAR 1.14560 BR1 6 0.852171 0.006847 0.157880 11.00000 0.02170 0.03231 = 0.01328 -0.00072 0.00227 0.00019 S1 5 0.408985 0.343655 0.423666 11.00000 0.01989 0.01611 = 0.02021 0.00286 0.00220 0.00481 O1 4 0.423601 0.083979 0.502880 11.00000 0.02100 0.01587 = 0.02006 0.00083 0.00529 0.00087 O2 4 0.446886 -0.268357 0.602886 11.00000 0.05217 0.01739 = 0.03000 0.00513 0.01398 0.00282 O3 4 0.275101 0.344780 0.444107 11.00000 0.01920 0.02147 = 0.03181 0.00207 0.00382 0.00667 O4 4 0.439631 0.387534 0.369371 11.00000 0.03127 0.02109 = 0.02225 0.00577 0.00407 0.00724 N1 3 0.445283 0.225406 0.422152 11.00000 0.01816 0.01571 = 0.01819 0.00308 0.00431 0.00253 C1 1 0.525346 0.051352 0.480906 11.00000 0.01551 0.01273 = 0.01563 -0.00232 -0.00057 -0.00122 C2 1 0.605686 -0.035596 0.503958 11.00000 0.01703 0.01601 = 0.01352 0.00054 -0.00156 -0.00345 AFIX 13 H2 2 0.669956 -0.013139 0.533853 11.00000 -1.20000 AFIX 0 C3 1 0.678958 -0.071530 0.449383 11.00000 0.01579 0.01592 = 0.01693 0.00356 0.00004 0.00190 AFIX 13 H3 2 0.762902 -0.105722 0.460315 11.00000 -1.20000 AFIX 0 C4 1 0.710826 0.026299 0.416255 11.00000 0.01381 0.01482 = 0.01540 -0.00062 -0.00082 -0.00026 AFIX 13 H4 2 0.790544 0.055771 0.435001 11.00000 -1.20000 AFIX 0 C5 1 0.595041 0.092329 0.431089 11.00000 0.01512 0.01520 = 0.01240 -0.00148 -0.00002 -0.00135 C6 1 0.525166 -0.124789 0.525428 11.00000 0.01750 0.01655 = 0.01600 0.00164 -0.00216 0.00026 AFIX 13 H6 2 0.588933 -0.169310 0.545588 11.00000 -1.20000 AFIX 0 C7 1 0.491393 -0.174440 0.469235 11.00000 0.01769 0.01457 = 0.02028 0.00101 -0.00272 0.00346 C8 1 0.579820 -0.146198 0.425886 11.00000 0.01674 0.01155 = 0.01930 0.00163 -0.00117 0.00352 C9 1 0.571979 -0.191873 0.372223 11.00000 0.02492 0.01562 = 0.02087 -0.00104 0.00187 0.00627 AFIX 43 H9 2 0.634532 -0.176374 0.343165 11.00000 -1.20000 AFIX 0 C10 1 0.472162 -0.260172 0.361504 11.00000 0.03477 0.01595 = 0.02185 -0.00521 -0.00435 0.00288 AFIX 43 H10 2 0.466102 -0.290367 0.324790 11.00000 -1.20000 AFIX 0 C11 1 0.381200 -0.284712 0.403932 11.00000 0.02903 0.01503 = 0.02443 -0.00031 -0.00530 -0.00361 AFIX 43 H11 2 0.311903 -0.329951 0.395787 11.00000 -1.20000 AFIX 0 C12 1 0.391746 -0.242865 0.458477 11.00000 0.02507 0.01568 = 0.02501 0.00266 -0.00149 -0.00242 AFIX 43 H12 2 0.331525 -0.260896 0.487967 11.00000 -1.20000 AFIX 0 C13 1 0.411396 -0.105593 0.567649 11.00000 0.01969 0.01732 = 0.01554 0.00130 -0.00264 -0.00104 AFIX 23 H13A 2 0.425833 -0.041427 0.587021 11.00000 -1.20000 H13B 2 0.327160 -0.101454 0.546134 11.00000 -1.20000 AFIX 0 C14 1 0.401037 -0.186446 0.612476 11.00000 0.02332 0.01781 = 0.02094 0.00315 -0.00028 -0.00450 C15 1 0.332312 -0.166305 0.668094 11.00000 0.02061 0.01876 = 0.01818 0.00339 0.00077 -0.00825 C16 1 0.258417 -0.081133 0.677897 11.00000 0.02101 0.01955 = 0.02552 0.00479 0.00336 -0.00529 AFIX 43 H16 2 0.252223 -0.032035 0.648895 11.00000 -1.20000 AFIX 0 C17 1 0.193626 -0.067726 0.730044 11.00000 0.02140 0.02723 = 0.03379 -0.00380 0.00815 -0.00195 AFIX 43 H17 2 0.143489 -0.009490 0.736609 11.00000 -1.20000 AFIX 0 C18 1 0.202287 -0.139549 0.772509 11.00000 0.02846 0.03631 = 0.02311 -0.00114 0.00686 -0.01268 AFIX 43 H18 2 0.157244 -0.130624 0.807917 11.00000 -1.20000 AFIX 0 C19 1 0.276344 -0.224012 0.763345 11.00000 0.03539 0.02967 = 0.01903 0.00560 0.00012 -0.00816 AFIX 43 H19 2 0.282959 -0.272662 0.792583 11.00000 -1.20000 AFIX 0 C20 1 0.340793 -0.237507 0.711488 11.00000 0.02789 0.02132 = 0.02065 0.00212 -0.00197 -0.00290 AFIX 43 H20 2 0.391286 -0.295695 0.705302 11.00000 -1.20000 AFIX 0 C21 1 0.741974 0.018057 0.352609 11.00000 0.01614 0.01291 = 0.01408 -0.00061 0.00009 0.00295 C22 1 0.644302 0.006368 0.311004 11.00000 0.01371 0.01722 = 0.01549 -0.00181 -0.00060 0.00248 AFIX 43 H22 2 0.554382 0.001650 0.322478 11.00000 -1.20000 AFIX 0 C23 1 0.675963 0.001479 0.253000 11.00000 0.01539 0.01940 = 0.01464 -0.00280 -0.00077 0.00085 AFIX 43 H23 2 0.608983 -0.008306 0.224980 11.00000 -1.20000 AFIX 0 C24 1 0.807076 0.011160 0.236913 11.00000 0.02094 0.01533 = 0.01213 -0.00092 0.00180 0.00246 C25 1 0.906409 0.024920 0.276865 11.00000 0.01469 0.02700 = 0.01925 -0.00132 0.00329 0.00030 AFIX 43 H25 2 0.995730 0.032569 0.265050 11.00000 -1.20000 AFIX 0 C26 1 0.872799 0.027326 0.334731 11.00000 0.01492 0.02096 = 0.01586 -0.00121 -0.00320 -0.00016 AFIX 43 H26 2 0.940440 0.035457 0.362630 11.00000 -1.20000 AFIX 0 C27 1 0.567605 0.182019 0.408362 11.00000 0.01599 0.01539 = 0.01423 -0.00281 -0.00092 0.00049 C28 1 0.662462 0.235679 0.370773 11.00000 0.01733 0.01153 = 0.01758 -0.00101 0.00330 0.00195 C29 1 0.639735 0.252465 0.312429 11.00000 0.02307 0.01871 = 0.01739 0.00219 0.00152 -0.00078 AFIX 43 H29 2 0.557430 0.234905 0.295632 11.00000 -1.20000 AFIX 0 C30 1 0.738671 0.295126 0.279115 11.00000 0.03715 0.02441 = 0.01970 0.00147 0.00495 -0.00324 AFIX 43 H30 2 0.724695 0.304667 0.239173 11.00000 -1.20000 AFIX 0 C31 1 0.856905 0.323691 0.303603 11.00000 0.03125 0.02113 = 0.02902 0.00272 0.00997 -0.00459 AFIX 43 H31 2 0.923468 0.353291 0.280540 11.00000 -1.20000 AFIX 0 C32 1 0.878833 0.309329 0.361731 11.00000 0.02204 0.02307 = 0.03177 0.00158 0.00312 -0.00653 AFIX 43 H32 2 0.959700 0.330125 0.378594 11.00000 -1.20000 AFIX 0 C33 1 0.782239 0.264386 0.395423 11.00000 0.02248 0.01831 = 0.01950 0.00045 0.00013 -0.00142 AFIX 43 H33 2 0.797868 0.253294 0.435114 11.00000 -1.20000 AFIX 0 C34 1 0.510833 0.397841 0.476538 11.00000 0.02058 0.01755 = 0.01913 0.00007 0.00597 0.00274 C35 1 0.525648 0.500331 0.474757 11.00000 0.02762 0.01806 = 0.02260 0.00558 0.00498 0.00351 AFIX 43 H35 2 0.491550 0.537135 0.443355 11.00000 -1.20000 AFIX 0 C36 1 0.590533 0.547700 0.519228 11.00000 0.02848 0.01570 = 0.03155 -0.00023 0.00927 -0.00182 AFIX 43 H36 2 0.598779 0.617566 0.518493 11.00000 -1.20000 AFIX 0 C37 1 0.643944 0.495074 0.564999 11.00000 0.01681 0.02190 = 0.02369 -0.00049 0.00742 -0.00316 C38 1 0.630667 0.392417 0.565175 11.00000 0.01969 0.02280 = 0.02195 0.00119 0.00440 0.00226 AFIX 43 H38 2 0.668041 0.355224 0.595708 11.00000 -1.20000 AFIX 0 C39 1 0.563581 0.343700 0.521353 11.00000 0.02081 0.01520 = 0.02257 0.00244 0.00457 0.00303 AFIX 43 H39 2 0.554126 0.273924 0.522227 11.00000 -1.20000 AFIX 0 C40 1 0.712151 0.548012 0.613632 11.00000 0.03147 0.02919 = 0.03097 -0.00279 0.00268 -0.00546 AFIX 137 H40A 2 0.675055 0.614508 0.617638 11.00000 -1.50000 H40B 2 0.807010 0.552726 0.605487 11.00000 -1.50000 H40C 2 0.698721 0.511212 0.649382 11.00000 -1.50000 AFIX 0 H1 2 0.406952 0.197191 0.447136 11.00000 0.01749 HKLF 4 REM _r140310e REM R1 = 0.0391 for 7914 Fo > 4sig(Fo) and 0.0492 for all 9256 data REM 430 parameters refined using 0 restraints END WGHT 0.0311 0.0000 REM Instructions for potential hydrogen bonds HTAB C2 Br1_$1 HTAB C2 O3_$2 HTAB C13 Br1_$1 HTAB C23 O4_$3 HTAB N1 O1 REM Highest difference peak 0.711, deepest hole -0.607, 1-sigma level 0.075 Q1 1 0.0560 -0.0038 0.6580 11.00000 0.05 0.71 Q2 1 0.3526 0.5015 0.4758 11.00000 0.05 0.49 Q3 1 0.5840 0.1613 0.2411 11.00000 0.05 0.43 Q4 1 0.2950 -0.3426 0.4174 11.00000 0.05 0.41 Q5 1 0.3972 -0.1560 0.5815 11.00000 0.05 0.39 ; _shelx_res_checksum 35120 _shelx_hkl_file ; 0 -1 0 -37.07 15.87 0 1 1 3075.01 137.57 0 -1 1 3310.31 149.40 0 -1 1 -40.08 15.02 0 -1 -1 -12.35 11.28 0 -1 -1 3083.54 138.55 0 1 1 -29.81 11.51 0 -1 1 2993.86 134.74 0 1 -1 -45.55 12.95 0 -1 -1 1059.09 107.39 0 1 1 915.60 93.80 0 0 -214463.46 251.53 0 0 -2 -42.68 13.28 0 0 214451.14 260.48 1 0 0 -8.48 13.88 1 0 0 -1.65 8.54 -1 0 0 -67.33 24.10 -1 0 0 -40.23 20.82 1 0 0 -10.80 14.82 -1 0 0 -38.48 17.59 1 0 1 205.66 78.76 -1 0 1 168.15 22.55 1 0 -1 177.14 22.12 -1 0 -1 199.36 22.92 1 0 -1 202.15 79.18 -1 0 -1 175.11 29.13 -1 0 1 206.02 107.52 1 0 -1 194.81 81.29 -1 0 1 196.38 27.22 1 0 1 173.64 21.31 -1 0 -1 182.10 26.03 1 0 1 181.92 20.03 0 1 2 3794.01 171.72 0 -1 -2 4164.59 186.80 0 1 -2 4128.02 186.62 0 -1 -2 3937.21 178.15 0 -1 -2 3913.77 176.57 0 1 2 3953.31 179.43 0 -1 2 4272.25 192.02 0 1 -2 4086.43 184.10 0 -1 2 4125.92 185.74 0 -1 2 4167.50 189.63 0 1 -2 4339.83 196.01 0 1 2 3942.86 178.20 -1 1 025191.86 430.23 1 1 026438.95 457.50 1 -1 026108.37 451.57 -1 -1 026351.78 455.99 1 1 024977.41 432.14 -1 1 026050.76 451.86 -1 1 025734.72 442.40 1 1 025297.74 443.43 0 0 3 10.78 26.98 0 0 3 20.27 37.93 0 0 -3 52.23 38.71 0 0 3 30.01 20.24 0 0 -3 14.81 19.35 0 0 -3 29.67 38.84 -1 -1 -1 5590.61 256.79 -1 -1 1 5308.52 240.03 -1 -1 -1 5891.72 266.71 1 1 1 4960.67 226.15 -1 -1 1 5239.02 239.58 1 -1 1 5305.19 240.99 -1 1 -1 4711.82 212.78 1 -1 1 5698.61 264.02 -1 1 -1 5026.72 228.34 1 1 -1 5997.42 269.93 -1 1 1 5683.63 262.17 1 -1 -1 5053.82 229.16 -1 1 -1 4675.84 217.60 1 -1 1 5276.96 234.72 1 1 1 4710.29 215.62 1 -1 -1 5145.04 232.44 -1 1 1 5315.21 240.65 -1 -1 1 4629.84 209.45 1 1 -1 4874.25 219.73 1 1 -1 5695.65 260.60 -1 0 -2 1083.76 114.59 1 0 -2 1073.60 108.98 -1 0 2 1091.04 113.06 -1 0 -2 1156.85 117.36 -1 0 -2 1079.37 111.61 1 0 2 1096.78 112.14 -1 0 2 1063.66 111.31 1 0 2 1127.86 124.03 -1 0 2 1181.09 143.60 1 0 -2 1152.28 120.26 1 0 -2 1142.09 122.65 1 0 2 1043.20 106.74 0 -2 0 9251.17 172.92 0 2 010055.09 190.26 0 -2 0 8967.95 163.47 0 2 0 9420.90 177.24 0 -2 0 9297.26 211.97 0 2 0 9323.88 187.06 0 -1 -3 40.89 51.21 0 1 -3 52.27 37.57 0 1 3 73.95 59.42 0 1 -3 104.41 59.80 0 1 -3 27.79 41.44 0 1 3 51.36 37.34 0 1 3 49.40 52.66 0 -1 3 72.63 42.00 0 -1 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705.65 254.54 -4 10 -7 1192.00 434.90 -4 10 -7 1052.15 82.25 -4 -10 -7 672.52 334.18 -7 -7 -5 737.87 304.91 -7 7 5 585.44 245.83 -7 -7 5 907.49 280.15 -7 7 -5 784.47 461.15 7 -7 5 699.83 163.97 -7 7 -5 874.69 42.70 -7 7 5 646.32 267.14 -2 -9 -13 2515.12 165.31 -2 9 -13 2887.85 211.50 7 7 -5 608.39 201.04 2 -9 13 2787.60 363.76 2 9 13 2648.81 313.71 7 7 5 773.29 240.82 2 -9 -13 2705.57 498.08 7 7 -5 708.52 55.69 -2 9 13 2487.72 163.31 -2 -9 13 3065.05 267.45 2 9 -13 2532.36 212.11 2 9 13 2767.60 216.51 2 9 -13 2967.70 304.57 -2 9 13 2918.24 210.59 -2 9 -13 2852.43 187.98 8 3 -8 1782.89 142.78 0 12 -2 137.72 74.06 8 -3 -8 1998.11 521.24 0 -12 2 184.09 74.74 -8 -3 8 2091.91 130.85 0 -12 -2 118.28 54.65 0 12 -2 154.22 77.23 0 12 2 140.74 99.99 -8 -3 -8 1703.34 92.65 -8 -3 8 1975.18 175.30 8 3 8 2013.52 131.29 8 -3 8 1668.72 124.39 0 12 2 207.08 55.93 -8 3 -8 1774.63 277.47 8 3 8 2316.77 180.94 -8 3 8 1589.16 132.15 -6 9 0 194.81 99.19 -7 6 8 792.07 93.73 0 6 18 71.48 45.20 -7 -3 -12 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1499.11 267.64 -5 -10 2 6350.44 413.40 5 -10 2 6246.99 409.57 -5 -10 -2 6120.03 394.66 -9 1 0 1472.61 103.67 9 1 0 1323.56 97.70 5 10 2 7446.95 474.87 -9 1 0 1236.15 85.12 -9 -1 0 1599.12 119.81 5 10 -2 6120.70 368.20 -3 8 -14 -50.80 100.16 2 -2 20 697.21 175.07 -3 -8 -14 36.39 26.52 3 8 -14 90.87 68.52 3 8 14 -77.62 84.17 -2 -2 20 825.93 252.31 2 2 20 842.29 201.16 2 2 20 814.14 93.58 -2 -2 -20 805.60 248.68 -3 8 14 98.27 59.05 -2 -2 20 821.47 370.26 2 -2 -20 646.10 237.64 -2 2 20 688.03 180.55 3 8 -14 74.82 70.31 2 -2 20 587.95 217.50 3 -8 -14 59.51 37.94 2 2 -20 582.69 213.18 3 8 14 112.47 99.61 -3 8 -14 7.05 9.18 3 -8 14 -5.98 53.51 -2 2 -20 802.60 367.74 -2 2 20 602.79 285.18 -3 8 14 4.83 36.84 -3 -8 14 -7.32 52.20 -5 2 -17 -45.78 71.80 5 2 -17 29.49 63.65 -5 -2 -17 -2.48 28.88 5 -2 -17 -36.29 96.70 5 2 17 -1.92 12.11 5 -2 17 -29.27 71.11 -5 2 17 11.04 24.00 -5 -2 17 -74.48 74.47 -5 -2 17 -9.69 108.76 -5 2 17 41.15 58.10 5 2 17 -28.46 109.95 -9 0 2 1455.24 269.81 9 0 2 1468.60 108.32 -9 0 -2 1621.10 106.53 9 0 2 1506.41 112.41 9 -1 -1 1798.50 115.62 9 -1 1 2347.23 150.65 -9 0 2 1658.02 214.78 -9 -1 1 1835.99 114.28 -9 -1 -1 2232.63 140.09 -9 1 -1 1883.30 119.54 -9 -1 -1 2253.96 134.45 9 1 1 1729.92 121.20 -9 -1 1 1853.01 114.56 9 1 -1 2275.57 263.09 -9 1 1 2123.74 264.60 -9 1 1 2087.10 123.81 -9 1 -1 1907.18 127.28 0 7 -17 2565.19 191.54 0 7 17 2478.56 189.04 -7 -5 10 168.42 160.53 -7 5 10 206.90 169.14 7 -5 10 290.50 131.83 7 5 -10 388.33 127.34 -7 5 -10 412.88 190.14 0 -7 17 2416.82 131.69 0 7 -17 2210.70 165.23 0 7 17 2530.66 183.63 -6 -5 13 733.22 306.81 -6 5 13 647.59 465.42 -7 5 10 355.70 208.50 7 5 10 347.28 153.94 6 -5 13 693.29 193.11 6 5 -13 494.18 263.65 -7 -5 10 277.49 121.62 6 5 13 797.87 71.97 0 -7 -17 2401.69 100.79 -6 -5 13 553.04 353.98 -6 5 -13 674.02 246.01 6 -5 -13 709.79 399.98 7 5 10 220.53 156.75 6 5 13 612.67 178.29 6 -4 -14 2469.28 193.97 6 4 14 2199.14 126.90 -6 4 -14 2267.70 253.54 -6 4 14 2135.08 179.66 -6 4 14 1991.55 105.26 6 4 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-3 19 2209.37 170.79 1 12 2 230.05 194.17 -1 12 -2 174.73 113.42 -1 12 2 353.94 147.99 1 -12 2 392.57 131.97 -3 -3 19 2218.34 156.70 -1 12 2 407.89 170.78 -1 -12 -2 410.61 96.30 -3 3 19 3023.46 220.25 -1 12 -2 281.62 81.65 1 12 -2 217.29 115.31 1 -12 -2 313.60 100.89 -3 3 -19 1949.54 154.34 1 12 -2 429.53 169.63 3 -3 -19 2010.88 372.74 3 -3 19 3309.76 441.70 3 3 19 2243.40 195.62 -4 3 18 4096.14 284.80 2 -8 15 1964.53 195.81 2 8 15 1362.05 128.78 -2 8 15 1930.49 223.44 2 8 15 1526.92 126.42 4 -3 -18 4229.98 295.77 2 8 -15 1950.08 167.18 -2 8 15 2136.25 136.65 2 8 -15 1919.64 146.96 2 -8 -15 1430.41 128.53 4 3 -18 3791.77 266.27 -2 -8 15 1233.36 455.82 0 9 14 6359.85 404.89 -2 8 -15 1232.66 85.52 -4 3 -18 4339.72 287.44 -2 8 -15 1486.18 132.37 0 9 -14 6546.10 410.29 4 3 18 3864.64 272.45 4 3 18 4000.12 251.27 0 9 -14 6781.12 427.71 -4 -3 18 4420.69 290.97 -2 -8 -15 1986.57 201.00 -4 3 18 3856.01 245.38 0 -9 14 6224.59 399.87 -4 -3 18 3674.39 250.95 0 9 14 6438.73 406.08 -4 -3 -18 3816.02 286.11 4 -3 18 3484.30 239.63 0 -9 -14 6312.00 417.83 -1 6 18 4098.74 273.92 1 -6 18 3744.49 263.69 -1 6 18 4063.44 268.43 1 -6 -18 2580.56 192.31 1 6 -18 4059.02 495.87 -1 -6 18 2740.55 364.47 1 6 18 2828.13 248.48 -1 -6 -18 3801.83 243.17 -1 -6 18 2320.98 152.34 -1 6 -18 2628.19 202.79 1 -6 18 3767.44 240.27 1 6 18 2766.71 203.19 8 -4 7 5337.20 343.12 6 7 -10 61.28 78.50 -5 -4 16 851.59 95.30 5 -4 -16 865.74 352.63 -5 -4 -16 784.39 43.74 5 4 16 835.49 64.35 6 7 -10 55.98 53.79 -8 4 7 4830.99 315.32 -8 4 -7 4435.63 298.53 6 7 10 139.67 74.15 -5 4 16 766.01 140.43 -6 7 -10 64.16 106.23 -8 -4 -7 5373.88 486.27 5 -4 16 964.87 302.64 -5 -4 16 1026.13 237.06 -5 4 16 715.54 257.21 5 4 -16 849.26 230.15 -6 7 10 26.31 71.13 -6 -7 -10 -28.07 104.93 -8 4 7 5537.12 385.68 -8 -4 7 4088.19 383.68 -5 4 -16 892.45 93.19 -6 -7 10 146.25 115.79 8 4 7 4105.99 272.45 5 4 16 932.59 276.78 -6 7 10 87.83 77.49 8 4 -7 5345.00 353.80 -8 -4 7 4379.88 293.90 6 -7 10 8.94 49.54 -5 -9 8 368.14 209.16 -5 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9 -9 928.79 136.48 -6 9 -9 737.39 308.97 -1 6 -20 3820.05 509.42 1 6 -20 3610.90 305.95 -1 6 20 3606.26 333.55 1 6 20 4036.22 278.59 1 -6 20 3421.29 224.88 1 -6 -20 3874.51 267.02 -1 -6 -20 3457.31 238.55 -4 -12 -1 1794.12 165.48 -1 -6 20 3508.39 233.73 1 6 20 4001.75 274.80 -4 12 -1 1581.87 311.69 4 12 -1 1592.16 123.61 -4 12 -1 1615.03 138.36 -4 -12 1 1605.85 160.88 1 -6 20 3507.28 255.47 -1 6 20 3468.59 275.58 4 -12 -1 1714.50 126.84 -6 10 5 182.65 87.96 -1 -6 20 4124.07 290.22 4 12 1 1572.78 479.74 4 12 -1 1504.64 143.54 -4 12 1 1543.22 348.74 -6 -10 -5 192.65 92.38 4 -12 1 1394.55 60.98 6 10 -5 140.75 51.74 -6 10 5 93.25 55.79 -6 10 -5 270.76 157.97 -4 12 1 1717.52 585.43 6 10 5 125.62 65.90 6 10 -5 230.41 101.41 -6 -10 5 191.83 79.06 6 -10 5 131.18 55.56 -6 10 -5 170.34 90.92 -1 12 -9 440.35 149.92 1 12 -9 431.97 190.28 -1 -12 9 529.26 154.92 3 9 -15 3359.86 275.63 1 12 9 389.06 139.55 -3 9 -15 2024.40 167.82 3 9 15 2315.93 299.53 1 12 -9 337.45 96.09 -1 12 9 395.00 292.57 -1 12 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233.25 179.13 -6 -3 20 1120.27 252.68 6 -3 -20 922.23 377.05 -6 3 20 1067.30 401.68 6 -3 20 989.20 349.14 -6 -3 20 917.25 372.97 6 3 20 1230.83 523.40 -6 3 -20 977.36 255.90 6 3 -20 1136.20 374.38 -3 12 12 923.45 510.02 -3 -12 -12 1137.87 372.25 -3 12 -12 1477.33 103.39 -7 11 0 42.29 65.59 -3 12 12 1419.29 116.97 7 11 0 125.82 67.19 -3 -12 12 1318.49 587.10 3 12 12 1108.00 351.94 3 -12 12 1336.08 133.23 -7 11 0 104.45 83.35 3 12 -12 1022.25 404.48 3 12 -12 1250.85 214.47 -3 12 -12 1118.88 453.87 -7 -11 0 142.10 87.80 -6 -12 -1 646.16 254.21 -6 -12 1 397.04 184.80 -6 12 1 512.53 340.75 -6 12 -1 331.30 137.88 6 12 -1 660.04 355.03 6 12 1 306.81 277.67 -6 12 -1 530.34 151.78 -6 12 1 581.10 240.70 7 8 13 375.59 222.42 -7 8 -13 271.50 144.93 7 -8 -13 323.30 200.72 7 -8 13 581.22 174.87 7 8 -13 500.56 155.05 7 8 13 409.29 191.40 -7 8 13 714.66 246.47 7 8 -13 348.10 213.45 -7 -8 13 271.90 163.55 7 11 1 107.48 125.96 -7 11 1 326.71 163.80 -7 -11 -1 272.92 127.89 -7 11 -1 126.61 155.71 7 11 -1 252.70 117.50 -7 11 1 208.42 111.43 -7 11 -1 110.56 48.47 -7 -11 1 216.15 148.75 -9 8 0 9.44 34.69 1 11 -16 1828.34 143.56 -1 11 16 2146.74 173.03 1 -11 -16 1847.11 102.38 -1 11 16 1783.72 98.46 -9 8 0 147.48 135.34 -1 11 -16 1851.50 105.36 -1 11 -16 1960.96 158.41 -1 -11 16 2054.38 650.54 -1 -11 -16 1984.68 102.85 9 8 0 65.08 55.84 1 11 16 1844.24 130.12 -9 -8 0 69.74 97.56 1 11 16 2011.24 121.30 1 -11 16 2071.49 135.09 1 11 -16 2160.41 148.85 -5 1 22 2747.97 106.99 -5 1 22 2798.18 241.62 -5 -1 -22 2630.89 99.83 -5 -1 22 2669.35 322.94 5 -1 -22 2632.38 177.37 5 1 22 2765.88 170.53 -5 -1 22 2640.20 698.98 5 -1 22 2847.55 281.86 -5 1 -22 3016.40 146.67 5 1 -22 2360.94 684.37 0 10 18 449.73 194.90 -7 -10 -8 532.11 230.89 0 -10 18 570.77 186.91 7 10 -8 557.51 399.05 -7 10 -8 491.25 250.33 0 -10 -18 463.42 223.47 0 10 -18 592.64 154.09 7 10 -8 599.79 227.12 0 10 18 443.47 221.75 -7 10 8 521.60 230.71 -7 10 8 532.01 234.20 -7 -10 8 382.80 228.45 7 10 8 241.23 112.26 7 -10 8 557.10 212.93 0 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67.65 -8 -3 16 101.09 127.65 0 12 -14 -55.67 82.97 0 12 14 -43.54 76.95 -8 -3 16 132.93 81.40 8 3 16 184.55 98.34 0 -12 14 -43.78 118.14 0 12 -14 26.65 52.74 8 3 -16 132.45 96.94 -8 3 16 60.11 111.49 8 -3 -16 212.74 151.83 -8 3 -16 186.76 99.94 0 12 14 35.40 68.74 -7 6 -16 766.74 268.39 7 6 16 678.33 94.45 7 -6 -16 721.92 325.73 7 6 16 810.83 377.37 -7 -6 16 518.94 259.78 -7 6 16 908.07 394.20 -7 -6 16 792.58 369.10 7 6 -16 809.33 226.79 7 -6 16 894.01 216.21 5 -12 8 2197.34 99.74 -5 12 8 2066.55 424.67 5 12 -8 1922.71 83.50 -5 -12 8 2065.05 153.33 -5 12 8 2137.73 148.39 -5 12 -8 2003.43 153.49 -5 12 -8 1896.84 114.94 -5 -12 -8 2282.39 352.86 5 12 -8 1816.73 727.58 5 12 8 2151.63 144.90 -7 5 17 91.63 121.75 7 5 17 124.81 148.72 -7 5 -17 127.33 107.86 -7 -5 17 90.60 51.91 7 5 17 52.95 54.25 -7 -5 17 23.08 90.07 7 5 -17 149.30 73.63 7 -5 17 192.99 75.43 7 -5 -17 113.15 72.84 -9 8 2 851.11 412.38 -9 -8 2 1030.78 460.72 0 -4 24 208.52 123.86 0 4 24 60.72 78.03 0 -4 -24 105.61 83.60 -9 8 -2 1022.39 477.08 9 8 -2 1016.37 562.75 0 4 24 47.15 50.17 -9 8 2 920.46 351.94 9 8 2 1116.99 327.11 0 -4 24 106.39 55.61 -9 -8 -2 718.87 341.23 0 4 -24 132.83 94.26 10 -2 9 74.70 46.12 10 2 -9 76.68 91.10 -10 -2 9 89.62 57.68 -10 2 -9 102.53 47.08 10 -2 -9 77.58 92.90 -10 2 9 -15.58 117.28 -10 -2 9 80.09 75.98 10 2 9 169.95 142.35 3 0 -24 405.31 180.50 2 3 -24 1106.32 424.89 2 -3 -24 740.19 289.00 -9 7 7 354.29 234.54 -2 3 24 935.92 503.38 -3 0 -24 237.88 165.38 -2 -3 -24 811.67 81.45 9 7 -7 408.85 193.65 3 0 24 190.79 137.68 -3 0 24 166.94 81.23 -2 -3 24 866.03 402.46 -2 3 24 866.02 278.26 2 -3 24 903.65 312.64 -2 3 -24 920.55 393.26 -3 0 24 223.52 154.70 -9 7 -7 233.23 144.93 -2 -3 24 688.95 268.51 2 3 24 657.47 345.95 9 7 -7 358.97 177.58 -9 -7 -7 438.63 224.12 -9 7 7 242.85 116.63 9 7 7 248.63 140.17 2 3 24 697.79 311.58 -3 -4 23 1499.22 121.37 -7 -1 -19 1815.84 152.32 -3 -4 23 1255.68 135.41 -3 -4 -23 1797.52 112.80 -3 4 23 1806.36 465.35 -3 4 -23 1566.69 141.54 7 -1 19 1983.19 543.77 -3 4 23 1801.93 220.58 3 -4 -23 1475.44 374.33 3 4 -23 1712.14 155.84 7 1 19 1943.56 173.96 7 1 -19 1644.70 463.70 3 -4 23 1971.01 372.49 -7 1 -19 2023.29 103.78 3 4 23 1487.52 527.93 7 -1 -19 2010.58 171.84 -7 1 19 1750.39 120.44 -7 -1 19 1893.67 168.36 3 4 23 1430.79 189.95 -7 -1 19 1755.15 114.15 -7 1 19 1952.22 214.45 2 5 23 1734.97 174.48 -2 5 -23 1451.35 126.23 2 -5 23 1497.88 567.54 2 5 23 1755.81 189.04 -2 -5 23 1824.41 132.91 2 5 -23 1826.78 610.43 -2 5 23 1678.39 404.39 -2 -5 -23 1650.64 90.59 -2 -5 23 1507.86 121.22 2 -5 -23 1560.53 556.54 -2 5 23 1870.89 103.42 5 -10 -14 2470.39 169.40 -5 10 14 2002.95 143.41 5 10 14 1985.51 161.67 -5 -10 14 2169.95 665.24 5 10 -14 2234.30 144.77 5 -10 14 2033.78 121.61 5 10 -14 2137.12 188.29 5 10 14 2293.22 120.24 -5 10 -14 2230.57 169.08 -9 -5 11 64.76 87.65 -9 5 -11 22.90 98.12 9 5 11 -32.71 55.68 -9 5 11 95.45 84.41 9 5 11 -76.63 137.37 9 5 -11 -30.10 80.06 -9 -5 11 110.98 77.61 9 -5 11 -7.06 77.62 9 -5 -11 53.00 97.82 6 -7 -17 1937.06 162.20 0 0 25 56.65 112.67 6 7 -17 1897.14 222.28 -6 7 -17 1752.31 255.08 -6 7 17 2153.03 162.83 -6 -7 17 1392.94 137.64 6 7 17 1526.73 570.74 0 0 25 50.94 53.89 0 0 -25 -115.91 121.83 6 -7 17 2017.29 127.80 6 7 17 1681.23 99.47 -6 -7 17 1926.79 161.29 1 -10 18 1606.91 487.85 1 -10 -18 1832.10 295.91 9 -3 -13 73.58 77.83 -1 10 -18 1784.54 103.22 1 10 -18 1871.35 565.17 -1 10 -18 1594.09 158.38 -9 3 -13 68.92 75.35 -9 3 13 154.08 147.07 9 3 -13 -50.76 131.04 1 10 -18 1764.05 420.64 9 -3 13 326.88 136.40 1 10 18 1667.40 131.84 -1 10 18 2235.40 503.62 -1 -10 18 1706.67 630.37 -1 -10 -18 2002.36 103.83 -9 -3 13 -13.95 111.50 1 10 18 1905.34 127.72 -1 10 18 1913.73 99.07 9 3 13 37.17 74.18 -9 -3 13 -33.06 68.35 -4 -2 23 212.45 142.32 4 -2 23 207.33 157.22 4 -2 -23 523.82 165.70 4 2 -23 245.74 153.92 4 2 23 331.04 118.68 4 2 23 191.18 114.83 -4 -2 23 283.17 186.34 -4 2 -23 131.47 106.77 -4 2 23 272.52 178.26 -4 2 23 236.86 149.53 -4 -2 -23 178.93 137.77 -9 0 -14 640.99 305.76 6 5 19 1621.22 167.44 -6 5 19 1941.59 164.97 -6 -5 19 1510.33 125.96 9 0 -14 854.90 248.21 -9 0 14 884.32 313.32 -6 5 -19 1940.41 139.69 6 5 -19 1725.26 143.09 -6 -5 19 1636.00 438.84 9 0 14 940.56 318.90 6 5 19 1821.12 77.96 6 -5 -19 1749.46 394.36 6 -5 19 1765.89 146.49 -2 -14 5 537.53 113.02 -2 -14 -5 206.39 95.61 2 -14 5 391.73 133.11 2 -14 -5 348.85 136.49 -6 -12 -3 2333.75 184.13 6 12 3 3017.03 170.98 -6 12 3 2411.24 108.80 -2 14 5 312.71 136.02 2 14 5 271.45 136.96 -2 14 5 331.66 226.75 -2 14 -5 485.80 194.05 6 12 -3 2267.42 175.84 -6 12 3 2697.86 158.63 2 14 -5 282.40 118.69 2 14 -5 489.93 218.01 -2 14 -5 464.57 198.28 -6 12 -3 2741.39 161.37 -6 -12 3 3202.17 191.25 -6 12 -3 2652.05 97.79 -1 13 -11 683.89 360.06 1 13 11 907.36 369.04 1 -13 -11 690.54 269.23 -1 -13 -11 911.21 307.71 -1 -13 -11 786.12 81.31 -1 13 11 867.08 305.09 -1 13 -11 629.47 231.88 1 13 -11 806.59 369.47 1 13 -11 973.25 439.45 -1 -13 11 613.17 223.08 1 -13 11 884.43 263.91 -1 13 11 935.67 422.36 6 9 -14 2406.61 183.01 6 -9 -14 2907.06 163.80 -3 -1 24 359.05 263.87 -3 -1 -24 286.12 103.68 -3 1 24 381.52 131.90 3 -1 24 467.44 206.74 3 1 -24 323.24 111.57 -3 1 24 292.56 116.01 -6 -9 14 2512.50 135.95 3 -1 -24 461.93 117.24 3 1 24 416.32 168.09 -6 9 -14 2497.19 202.66 6 -9 14 2653.98 125.35 6 9 14 2753.22 156.98 3 1 24 633.10 230.03 6 9 14 2718.74 343.87 -3 1 -24 515.56 410.48 -3 -1 24 321.24 122.00 -6 9 14 2668.24 287.66 6 9 -14 2604.46 476.79 -7 11 3 3622.40 192.22 10 4 7 343.14 149.37 -10 4 7 213.15 142.46 -7 -11 -3 3103.55 155.72 -10 4 7 319.62 105.40 -7 11 3 3592.53 145.30 -10 -4 7 194.81 123.15 7 11 3 3960.16 453.96 7 11 -3 3647.19 233.66 -7 -11 3 3161.92 168.57 10 4 7 280.35 107.55 10 4 -7 272.96 86.09 -10 -4 7 334.41 127.24 10 -4 7 202.45 78.25 -7 11 -3 3675.44 176.36 -10 4 -7 454.49 122.41 -7 11 -3 3722.93 106.61 -1 -12 14 1511.52 475.52 -1 12 14 1628.13 91.46 -1 12 -14 1206.17 477.12 -1 -12 -14 1441.01 72.74 -1 12 14 1561.71 665.68 1 12 -14 1645.92 134.64 -1 12 -14 1094.10 94.51 1 12 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-12 -21 131.36 104.47 -6 12 21 208.79 152.08 6 12 -21 97.44 157.38 -8 8 23 837.10 663.34 8 8 -23 746.32 473.39 -8 8 -23 799.95 509.26 6 12 21 117.80 129.95 8 -8 23 1219.17 393.42 -6 -12 21 168.35 106.34 8 -8 -23 951.19 291.22 6 -12 21 121.50 71.01 -8 -8 23 698.16 290.19 -8 -8 23 653.63 364.56 4 8 -28 336.90 150.18 4 -8 -28 317.98 331.30 -4 8 -28 287.24 164.76 -4 -8 28 407.62 229.30 -4 8 28 305.73 212.44 4 -8 28 277.34 182.99 4 8 28 394.52 197.98 -4 -8 28 216.08 183.66 -6 -3 29 83.79 88.55 8 -11 19 102.03 67.72 6 3 29 112.85 182.77 -9 7 -22 213.84 134.97 8 11 19 64.43 102.16 -6 -3 29 -8.47 74.58 -8 11 19 81.40 139.96 -9 7 22 39.90 107.32 0 18 -10 160.57 146.95 6 -3 29 147.40 110.00 9 7 22 176.64 202.78 -4 -5 30 312.41 203.69 8 11 19 40.93 125.29 -4 5 -30 219.86 231.37 4 -5 -30 469.33 234.15 -9 -7 22 269.84 159.27 8 11 -19 131.04 69.89 -9 14 7 203.06 119.30 6 -3 -29 78.63 99.64 9 -7 22 194.56 79.81 4 -5 30 168.83 227.51 9 7 -22 237.74 184.36 0 18 -10 208.77 154.97 -9 -7 22 191.72 110.68 -4 5 30 226.33 225.79 -8 -11 19 -105.83 128.41 9 14 -7 120.25 180.18 -6 3 29 -0.77 159.60 8 -11 -19 99.33 119.99 8 11 -19 -35.06 203.12 -6 3 -29 57.25 58.98 9 14 7 248.44 128.50 4 5 30 288.73 164.58 -9 14 -7 208.03 158.80 -9 14 7 216.67 100.94 -4 -5 30 178.96 283.11 9 -7 -22 239.62 136.25 6 3 -29 -44.68 158.64 4 5 -30 258.18 193.32 -8 11 -19 137.96 102.75 -9 -14 -7 108.10 113.64 0 -18 10 199.93 101.46 -9 -14 7 31.36 115.11 7 11 21 154.36 95.20 -7 11 21 183.35 136.97 -5 16 -13 38.75 218.51 5 16 -13 171.94 171.36 -5 -16 13 260.65 194.52 7 11 -21 179.01 199.90 -5 16 13 221.23 113.18 -7 -11 21 133.27 109.46 7 11 -21 146.81 71.98 7 11 21 144.81 177.71 11 -10 -11 537.93 294.24 11 10 -11 264.88 264.73 7 -11 21 272.71 145.72 -7 11 -21 152.02 139.75 -11 -10 11 629.20 171.01 5 16 13 199.42 156.82 -5 16 13 265.14 141.42 7 -11 -21 78.17 102.66 -11 10 -11 476.65 170.01 -11 10 11 178.28 127.41 -5 -16 -13 223.45 90.00 -5 3 30 78.17 124.07 5 -3 -30 189.69 117.02 5 -3 30 90.94 84.31 5 3 30 168.86 151.40 5 3 -30 118.78 137.91 -5 -3 30 26.97 43.69 10 9 17 -39.96 195.48 -10 9 17 323.59 187.01 -5 3 -30 102.33 123.77 -10 -9 17 148.50 105.59 -5 -3 30 372.27 433.31 10 -9 -17 80.69 143.51 -10 9 -17 37.80 111.24 10 9 -17 377.07 346.70 -4 18 4 310.44 223.54 -10 0 23 71.10 97.36 -4 -18 -4 510.57 250.12 -4 18 4 376.25 342.06 4 18 4 567.46 301.40 4 18 -4 384.26 372.88 10 0 23 164.36 139.25 -4 18 -4 321.31 290.95 10 0 -23 240.68 125.66 -4 -18 4 334.61 352.38 -6 -14 17 215.99 180.76 9 8 -21 221.45 189.62 6 14 17 248.95 221.62 -12 -10 0 92.96 80.07 9 -8 -21 180.60 131.58 -9 -8 21 96.09 155.42 -9 8 -21 146.93 103.99 6 -14 17 171.41 116.13 12 10 0 -36.75 129.50 -6 14 17 259.11 201.71 9 8 -21 151.46 108.82 9 8 21 191.38 270.55 9 -8 21 128.35 153.34 6 14 -17 229.25 149.90 6 14 -17 188.67 163.84 -6 14 -17 262.62 169.74 6 -14 -17 221.49 137.09 -12 10 0 -80.06 145.04 6 14 17 211.62 111.66 -9 8 21 155.50 208.68 -8 -7 24 187.35 175.54 -8 7 24 240.83 180.94 -8 7 -24 276.35 259.43 8 -7 24 263.32 138.87 -8 -7 24 353.15 130.76 8 7 24 282.67 171.47 8 -7 -24 176.74 256.88 14 -2 -3 145.27 78.56 8 7 -24 296.77 269.69 -2 -18 9 207.83 172.59 -12 10 1 60.88 132.71 -2 18 9 213.83 134.91 -2 -18 -9 157.52 107.14 2 18 9 105.20 124.24 -4 17 11 48.34 61.46 12 10 1 123.32 140.46 -4 17 11 49.60 76.91 -12 -10 -1 115.24 84.98 -2 18 -9 128.07 80.23 -12 10 -1 119.71 145.62 -4 -17 -11 77.24 81.51 -4 17 -11 -30.32 137.39 4 17 11 73.98 134.64 4 17 -11 -76.83 146.59 -4 -17 11 62.83 80.47 -2 18 -9 100.84 108.84 2 18 -9 256.62 182.12 -12 -10 1 138.88 107.16 12 10 -1 221.85 143.41 -3 16 -16 834.01 417.67 3 16 -16 419.45 247.54 3 16 16 715.48 443.49 3 16 -16 410.45 291.47 3 16 16 736.18 401.61 -3 16 16 594.93 311.02 -3 -16 16 492.87 277.84 3 -16 -16 603.56 323.89 3 -16 16 444.85 298.44 5 -7 28 1171.07 577.27 -5 -7 28 1032.05 420.72 -5 -7 28 1237.26 148.16 -5 7 28 886.22 550.16 -5 7 -28 893.66 471.29 5 7 -28 876.21 426.49 5 7 28 1571.83 240.00 5 -7 -28 928.66 391.20 -10 4 22 1621.76 853.72 -10 -4 22 1838.74 216.31 10 -4 -22 1599.45 635.85 10 4 -22 1817.45 152.24 10 -4 22 2021.29 161.77 10 4 22 1851.55 754.78 -6 -17 -4 792.90 491.63 -6 17 4 923.20 495.51 -6 17 4 1240.35 129.17 6 17 -4 905.04 366.19 6 17 4 1151.14 464.92 -6 17 -4 862.75 213.13 -6 -17 4 856.84 497.56 10 1 23 910.83 336.39 -10 -1 23 531.01 283.74 -10 1 23 563.62 362.52 10 1 -23 584.90 273.72 10 -1 -23 616.78 210.53 10 -1 23 728.98 274.77 12 5 -15 572.45 409.37 7 5 27 284.16 144.84 8 -4 -26 293.52 131.14 7 -5 27 152.46 80.56 -7 -5 27 189.29 118.98 6 -10 24 40.05 96.59 6 -10 -24 174.30 174.84 -6 10 -24 -138.46 161.90 -12 5 -15 425.30 414.37 7 -5 -27 248.75 164.40 -7 5 27 233.90 104.42 -8 -4 26 195.61 190.47 -6 10 24 117.56 155.62 12 5 15 427.09 214.60 8 4 -26 277.25 184.57 6 10 -24 -8.13 129.24 -8 4 26 309.80 231.10 -7 5 -27 201.00 124.27 -6 -10 24 70.03 61.10 -7 -5 27 121.60 137.48 6 10 -24 93.48 111.02 -12 5 15 607.67 389.48 7 5 -27 263.16 174.68 -12 -5 15 456.23 326.70 8 -4 26 292.56 107.30 6 10 24 40.45 75.05 -8 -4 26 61.78 158.52 8 4 26 91.39 224.30 12 -5 -15 775.82 204.81 8 -9 -22 82.57 160.25 8 9 -22 210.58 88.78 -8 9 22 217.63 163.59 8 9 -22 204.24 150.10 -8 -9 22 364.89 152.02 8 9 22 358.21 204.27 8 -9 22 184.27 84.11 -8 9 -22 392.15 247.14 -8 14 -12 70.25 70.68 -8 -14 -12 112.44 120.87 8 14 -12 -14.74 171.35 -8 14 12 117.78 67.95 8 14 12 111.51 92.92 -8 14 12 117.24 142.50 -8 -14 12 86.82 141.42 0 14 -22 81.43 149.63 -11 11 -8 -90.05 141.82 0 14 22 302.46 212.73 -12 10 2 250.95 282.05 -11 11 8 77.87 126.76 -12 10 -2 88.82 213.27 11 11 8 68.88 72.21 -11 -11 8 5.26 59.66 1 18 10 194.10 217.78 -12 -10 -2 87.09 69.65 11 11 -8 -126.80 169.53 1 -18 10 222.95 164.33 -1 18 10 426.37 305.15 1 18 -10 358.70 266.58 12 10 2 187.91 74.02 0 -14 22 246.44 219.00 12 10 -2 218.00 184.50 -1 18 -10 297.91 164.30 -1 18 -10 272.08 140.29 -11 -11 -8 31.45 107.49 1 18 -10 289.51 185.74 -1 -18 10 315.60 183.05 -12 -10 2 198.57 208.03 -8 13 -15 784.14 454.95 8 13 -15 714.99 476.24 8 -13 -15 933.68 485.89 8 13 15 745.84 511.27 -8 -13 15 613.18 517.11 8 13 15 670.33 500.64 -8 13 15 955.57 455.53 6 -7 -27 336.93 133.34 6 7 -27 270.74 128.81 -6 -7 27 290.21 125.18 -6 7 27 137.62 263.90 7 14 15 286.79 221.21 4 -14 20 -5.27 109.53 -4 -14 20 148.37 118.60 6 7 27 221.86 202.41 7 -14 -15 213.72 256.12 12 2 -17 410.23 139.84 -12 2 17 261.10 190.12 6 -7 27 226.31 158.79 12 -2 17 321.75 224.93 -4 14 20 421.51 217.81 -7 14 -15 271.29 241.09 7 14 15 274.23 298.07 4 14 -20 304.28 262.60 7 14 -15 294.32 334.47 -7 14 15 299.47 214.66 12 -2 -17 500.91 221.29 -6 -7 27 142.53 141.80 4 14 20 137.83 215.33 -7 -14 15 93.93 188.12 4 -14 -20 41.58 127.45 -6 7 -27 188.97 162.94 -12 -2 17 415.04 327.20 -4 14 -20 93.73 131.51 4 14 20 80.07 72.77 4 14 -20 234.01 133.98 12 2 17 375.47 166.47 -9 -6 23 127.42 102.52 -13 4 11 399.89 324.75 -9 6 -23 75.61 110.25 13 -4 -11 461.91 246.49 -9 6 23 217.19 232.85 9 6 23 86.02 88.83 13 4 11 518.02 381.23 9 -6 23 201.55 145.97 13 4 -11 553.00 244.59 9 6 -23 246.80 129.55 9 -6 -23 175.31 154.58 -9 -6 23 180.45 156.85 0 -15 20 9.27 85.53 0 15 -20 -63.20 158.97 -13 0 13 67.34 91.11 13 0 -13 155.80 100.96 0 15 20 -87.45 135.38 13 0 13 162.41 148.34 -2 7 30 311.61 152.68 2 7 30 144.59 109.32 2 7 -30 353.10 211.19 -2 7 -30 117.57 161.36 2 -7 30 157.72 151.01 -2 -7 30 177.29 168.49 2 -7 -30 64.23 102.67 2 7 30 130.94 144.76 9 2 25 111.48 158.91 -10 -13 -6 73.41 132.53 -10 13 6 91.38 73.87 -7 16 -7 -123.45 133.95 9 -2 25 113.67 85.79 -9 -2 25 190.79 147.82 -7 -16 7 -61.94 173.56 9 -2 -25 160.23 118.62 -7 16 7 116.46 115.76 7 16 7 55.98 71.75 10 13 -6 54.70 138.16 -7 16 7 224.61 217.95 9 2 -25 130.04 118.27 -10 13 -6 101.73 108.53 7 16 -7 85.82 120.81 -7 -16 -7 112.65 135.20 -10 -13 6 47.99 92.76 10 13 6 219.13 125.37 12 6 14 -60.88 177.85 12 6 -14 59.13 132.39 -9 2 25 39.14 174.11 -12 6 -14 63.81 82.60 14 -3 0 39.48 78.40 12 -6 -14 170.06 128.11 -12 6 14 -18.16 76.58 5 11 -24 68.71 167.48 -5 11 24 248.91 142.73 5 11 -24 175.50 102.75 5 -11 -24 115.00 119.95 -13 7 -5 69.95 73.64 5 11 24 113.16 63.67 -5 11 -24 -135.82 165.79 -5 -11 24 90.82 97.31 5 11 24 51.63 75.25 13 7 -5 175.64 102.99 -13 7 5 201.39 135.80 5 -11 24 180.97 95.58 -13 -7 5 59.39 76.80 -13 6 -8 376.26 273.64 13 -6 -8 422.00 331.03 -13 -6 8 317.99 345.19 13 6 -8 505.53 297.75 13 6 8 432.56 319.17 0 6 -31 2.50 121.95 0 6 31 -26.45 111.78 0 6 31 -15.74 108.97 4 16 15 87.52 208.41 13 -3 -12 496.08 139.60 0 -6 -31 -2.20 107.23 -4 16 15 210.39 144.23 -4 -16 15 245.49 104.88 -13 3 12 488.69 381.50 -4 16 -15 232.86 109.88 4 -16 -15 153.65 109.88 -13 -3 12 486.36 284.90 4 -16 15 147.55 139.43 4 16 -15 122.37 152.09 4 16 -15 202.65 177.41 4 16 15 154.83 126.62 12 -4 -16 221.35 111.32 0 -6 31 -46.41 164.81 12 -4 16 63.18 39.35 -14 3 -1 166.59 88.85 13 3 12 634.55 263.33 12 4 -16 56.53 72.45 -12 4 16 115.95 148.55 -12 -4 16 124.93 150.32 12 4 16 126.31 104.10 14 -3 -1 150.29 116.18 4 11 -25 344.38 158.99 -12 9 -8 127.78 158.48 4 -11 -25 240.34 128.52 14 -2 -4 692.27 438.56 -4 11 25 542.63 141.45 -12 -9 8 93.06 141.81 -2 16 -17 128.83 92.55 -12 9 8 66.93 125.74 4 11 25 287.14 161.57 2 16 17 29.56 93.46 2 16 -17 75.01 84.87 -4 11 -25 60.73 117.82 4 11 25 140.68 100.80 -2 16 17 162.20 183.20 2 -16 17 121.53 112.98 12 9 -8 154.94 178.92 2 16 -17 129.44 126.64 4 11 -25 247.51 278.41 -2 -16 17 62.90 110.96 -4 -11 25 273.95 220.37 4 -11 25 382.86 222.08 2 16 17 -1.99 118.77 -11 -12 0 113.51 131.38 0 19 0 103.41 69.77 -11 12 0 9.89 149.66 11 12 0 203.80 104.03 -4 -18 5 432.38 163.42 8 0 -27 198.43 97.15 4 18 5 311.51 382.91 8 0 27 90.86 60.70 -8 0 27 4.97 86.73 -4 18 5 371.65 244.52 4 18 -5 401.83 283.08 -4 18 5 321.63 260.68 -4 -18 -5 385.59 292.13 -4 18 -5 435.17 264.82 -3 14 -21 120.19 80.65 3 14 -21 88.89 114.84 -5 17 -9 -84.39 139.02 -3 -14 21 298.60 213.92 13 1 -13 266.04 115.24 11 3 -20 331.32 198.21 11 -3 -20 447.08 248.67 -3 14 21 140.18 164.57 3 -14 21 66.59 68.09 -13 1 13 435.00 285.48 -13 -1 13 311.82 172.94 13 1 13 466.38 172.29 3 14 21 185.65 246.29 5 17 -9 -64.28 184.49 5 17 9 121.25 147.55 -11 -3 20 170.64 151.63 3 14 21 275.01 198.81 11 -3 20 427.67 104.67 13 -1 -13 235.08 112.92 13 -1 13 409.86 377.13 -5 -17 9 140.60 100.67 -11 3 20 203.70 243.20 -5 17 9 137.66 73.31 -5 17 9 43.85 104.54 11 3 20 450.65 219.97 3 -14 -21 243.74 199.85 -5 -17 -9 67.14 88.58 3 14 -21 47.95 170.62 4 -13 -22 243.18 260.92 -12 10 -3 487.66 372.67 0 19 1 148.68 99.96 4 13 22 287.28 198.38 -4 13 22 415.75 358.98 -11 12 -1 323.55 281.68 -4 13 -22 407.33 394.60 4 13 -22 385.35 220.87 0 -19 1 -16.44 105.56 4 13 22 461.48 357.35 -11 12 1 158.06 174.62 -12 10 3 180.55 262.01 4 13 -22 438.82 367.97 11 12 -1 202.97 162.80 -12 -10 -3 592.68 356.78 11 12 1 260.29 163.93 0 19 -1 98.81 124.69 12 10 3 695.88 436.69 -11 -12 -1 248.73 147.67 4 -13 22 419.37 252.27 -11 -12 1 294.85 191.82 -4 -13 22 499.61 325.67 -12 -10 3 710.92 239.16 -8 15 8 432.08 149.83 -6 16 -11 370.71 204.25 -6 -16 -11 246.14 150.31 -8 -15 -8 544.57 241.28 1 14 -22 303.35 249.30 -6 16 11 272.03 171.29 1 14 22 309.99 172.09 9 9 -20 374.35 310.46 9 9 20 505.11 380.89 -6 -16 11 267.59 170.01 -8 -15 8 250.41 291.28 9 -9 20 291.49 186.19 -9 -9 20 440.54 208.45 -9 9 -20 467.17 208.07 -1 14 22 420.48 273.75 8 15 -8 215.72 262.56 6 16 -11 296.20 182.70 9 9 -20 339.94 183.10 -8 15 -8 433.29 449.37 -9 9 20 256.46 178.24 8 15 8 298.91 133.67 -1 14 -22 334.63 149.64 -1 -14 22 273.27 152.57 9 -9 -20 406.46 218.75 1 -14 22 303.95 166.00 -8 15 8 328.01 260.25 6 16 11 424.02 229.57 -6 16 11 303.57 173.36 -7 15 -12 253.02 165.75 -7 15 12 263.11 170.45 7 15 -12 344.98 216.91 -7 -15 -12 244.33 180.38 7 15 12 394.66 268.80 -7 -15 12 340.28 232.72 -7 15 12 204.47 258.28 -3 18 8 -93.70 126.69 3 18 8 -48.60 115.11 -3 18 -8 42.66 101.04 -3 -18 8 -37.26 147.24 3 18 -8 -193.28 145.84 -3 -18 -8 48.80 80.93 -3 18 8 134.26 83.08 4 7 29 135.49 129.64 -7 -3 28 204.05 148.91 7 3 28 101.65 99.26 -7 -3 28 21.41 45.72 13 5 -10 58.60 110.50 7 -3 28 99.39 152.80 7 -3 -28 117.18 104.35 4 -7 29 172.57 118.77 13 5 10 80.60 105.03 -13 5 10 31.64 99.75 14 -3 -2 635.60 327.86 7 3 -28 -21.83 148.96 -4 -7 29 249.85 150.77 -4 7 29 66.66 121.90 4 -7 -29 129.26 120.32 4 7 -29 -7.16 134.74 -13 5 -10 95.25 87.03 -7 3 -28 60.08 71.87 13 -5 -10 25.10 75.72 -4 7 -29 267.49 146.80 -7 3 28 88.91 74.12 -4 -7 29 166.20 109.32 1 15 -20 553.53 194.37 6 17 5 402.91 214.78 -1 15 -20 470.69 262.86 8 -6 -25 648.67 262.33 -8 6 25 641.66 310.55 -6 17 5 258.46 247.78 1 15 20 455.87 282.50 -6 -17 5 603.58 309.59 -6 -17 -5 296.51 222.23 -8 -6 25 391.61 250.95 8 6 -25 666.09 293.52 -8 6 -25 280.78 293.66 8 -6 25 532.04 191.19 6 17 -5 346.68 212.89 -1 15 20 559.21 211.18 1 -15 20 364.24 253.19 8 6 25 306.30 310.51 -8 -6 25 418.53 377.29 -6 17 5 324.68 310.20 -1 -15 20 687.79 261.99 -6 17 -5 318.22 214.43 0 4 -32 1818.42 174.18 -10 -2 23 261.31 146.41 -3 -9 28 342.01 300.87 -10 2 23 245.46 158.02 3 -9 -28 547.49 415.52 10 2 23 208.43 144.91 0 4 32 1304.76 116.65 -3 9 28 615.81 253.72 0 -4 -32 1711.24 145.21 3 9 -28 663.21 329.06 3 -9 28 676.59 215.42 3 9 28 409.78 330.70 3 9 28 675.09 374.22 10 2 -23 143.29 168.36 -3 9 -28 768.57 331.94 10 -2 23 219.17 143.61 0 4 32 1746.67 159.18 10 -2 -23 178.18 101.56 0 -4 32 1720.47 175.02 3 9 -28 677.00 291.14 -2 3 -32 266.71 171.86 -8 1 27 492.72 205.57 -2 -3 -32 76.90 117.21 2 3 -32 -56.08 163.38 -2 -3 32 125.01 71.28 -8 -1 27 594.77 186.63 8 -1 -27 362.30 399.88 2 3 32 109.52 58.15 -2 3 32 243.70 97.06 -3 0 32 -12.77 104.28 8 1 -27 519.56 146.96 3 0 -32 -67.53 163.35 2 -3 -32 187.24 216.95 -3 0 32 81.79 97.25 3 0 32 98.45 51.49 -3 0 -32 93.78 76.65 8 -1 27 424.42 364.93 2 -3 32 92.46 82.83 -2 -3 32 -11.08 98.59 -2 3 32 65.38 74.87 8 1 27 574.53 262.96 3 17 -13 27.12 83.94 11 12 -2 -37.63 172.24 3 17 -13 -110.26 96.84 -11 12 -2 123.41 112.67 -3 17 -13 -112.77 142.56 -11 -12 2 160.56 120.62 3 17 13 67.82 98.24 11 12 2 252.74 231.15 -11 12 2 58.19 54.17 -11 -12 -2 29.93 66.17 -3 17 13 47.93 82.34 3 -17 13 28.18 53.03 -3 -17 -13 38.44 68.16 -3 -17 13 75.86 52.60 2 12 25 64.02 102.58 -2 12 25 77.05 120.55 -2 12 -25 26.17 109.75 2 -12 25 24.33 75.87 2 12 -25 81.71 64.93 2 12 25 88.57 64.71 2 12 -25 16.19 116.39 -2 -12 25 40.52 221.53 -4 3 31 479.66 238.63 -4 -3 31 5.93 89.07 4 -3 31 60.41 169.75 4 3 31 -12.52 162.26 -4 -3 31 151.98 109.10 -11 -6 18 214.72 255.96 11 -6 18 210.44 123.45 11 6 18 359.67 233.36 -11 -6 18 310.95 152.51 -11 6 18 237.13 134.22 -11 6 -18 330.08 213.03 11 6 -18 204.43 70.48 11 -6 -18 172.98 147.57 -4 3 -31 -38.27 125.82 4 3 -31 -94.34 148.85 4 -3 -31 97.64 67.80 ; _shelx_hkl_checksum 14089 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Br1 Br 0.85217(3) 0.00685(2) 0.15788(2) 0.02243(9) Uani 1 1 d . . S1 S 0.40898(8) 0.34365(6) 0.42367(3) 0.01874(16) Uani 1 1 d . . O1 O 0.4236(2) 0.08398(15) 0.50288(9) 0.0190(4) Uani 1 1 d . . O2 O 0.4469(3) -0.26836(17) 0.60289(11) 0.0332(6) Uani 1 1 d . . O3 O 0.2751(2) 0.34478(16) 0.44411(10) 0.0242(5) Uani 1 1 d . . O4 O 0.4396(2) 0.38753(16) 0.36937(9) 0.0249(5) Uani 1 1 d . . N1 N 0.4453(2) 0.22541(19) 0.42215(11) 0.0174(5) Uani 1 1 d . . C1 C 0.5253(3) 0.0514(2) 0.48091(12) 0.0146(6) Uani 1 1 d . . C2 C 0.6057(3) -0.0356(2) 0.50396(12) 0.0155(6) Uani 1 1 d . . H2 H 0.6700 -0.0131 0.5339 0.019 Uiso 1 1 calc R U C3 C 0.6790(3) -0.0715(2) 0.44938(13) 0.0162(6) Uani 1 1 d . . H3 H 0.7629 -0.1057 0.4603 0.019 Uiso 1 1 calc R U C4 C 0.7108(3) 0.0263(2) 0.41625(12) 0.0147(6) Uani 1 1 d . . H4 H 0.7905 0.0558 0.4350 0.018 Uiso 1 1 calc R U C5 C 0.5950(3) 0.0923(2) 0.43109(12) 0.0142(6) Uani 1 1 d . . C6 C 0.5252(3) -0.1248(2) 0.52543(12) 0.0167(6) Uani 1 1 d . . H6 H 0.5889 -0.1693 0.5456 0.020 Uiso 1 1 calc R U C7 C 0.4914(3) -0.1744(2) 0.46924(13) 0.0175(6) Uani 1 1 d . . C8 C 0.5798(3) -0.1462(2) 0.42589(13) 0.0159(6) Uani 1 1 d . . C9 C 0.5720(3) -0.1919(2) 0.37222(14) 0.0205(7) Uani 1 1 d . . H9 H 0.6345 -0.1764 0.3432 0.025 Uiso 1 1 calc R U C10 C 0.4722(3) -0.2602(2) 0.36150(14) 0.0242(7) Uani 1 1 d . . H10 H 0.4661 -0.2904 0.3248 0.029 Uiso 1 1 calc R U C11 C 0.3812(3) -0.2847(2) 0.40393(14) 0.0228(7) Uani 1 1 d . . H11 H 0.3119 -0.3300 0.3958 0.027 Uiso 1 1 calc R U C12 C 0.3917(3) -0.2429(2) 0.45848(14) 0.0219(7) Uani 1 1 d . . H12 H 0.3315 -0.2609 0.4880 0.026 Uiso 1 1 calc R U C13 C 0.4114(3) -0.1056(2) 0.56765(12) 0.0175(6) Uani 1 1 d . . H13A H 0.4258 -0.0414 0.5870 0.021 Uiso 1 1 calc R U H13B H 0.3272 -0.1015 0.5461 0.021 Uiso 1 1 calc R U C14 C 0.4010(3) -0.1864(2) 0.61248(14) 0.0207(7) Uani 1 1 d . . C15 C 0.3323(3) -0.1663(2) 0.66809(13) 0.0192(6) Uani 1 1 d . . C16 C 0.2584(3) -0.0811(2) 0.67790(14) 0.0220(7) Uani 1 1 d . . H16 H 0.2522 -0.0320 0.6489 0.026 Uiso 1 1 calc R U C17 C 0.1936(3) -0.0677(3) 0.73004(15) 0.0275(8) Uani 1 1 d . . H17 H 0.1435 -0.0095 0.7366 0.033 Uiso 1 1 calc R U C18 C 0.2023(3) -0.1395(3) 0.77251(15) 0.0293(8) Uani 1 1 d . . H18 H 0.1572 -0.1306 0.8079 0.035 Uiso 1 1 calc R U C19 C 0.2763(3) -0.2240(3) 0.76334(14) 0.0280(8) Uani 1 1 d . . H19 H 0.2830 -0.2727 0.7926 0.034 Uiso 1 1 calc R U C20 C 0.3408(3) -0.2375(2) 0.71149(13) 0.0233(7) Uani 1 1 d . . H20 H 0.3913 -0.2957 0.7053 0.028 Uiso 1 1 calc R U C21 C 0.7420(3) 0.0181(2) 0.35261(11) 0.0144(6) Uani 1 1 d . . C22 C 0.6443(3) 0.0064(2) 0.31100(10) 0.0155(5) Uani 1 1 d . . H22 H 0.5544 0.0016 0.3225 0.019 Uiso 1 1 calc R U C23 C 0.6760(2) 0.0015(2) 0.25300(11) 0.0165(5) Uani 1 1 d . . H23 H 0.6090 -0.0083 0.2250 0.020 Uiso 1 1 calc R U C24 C 0.8071(3) 0.0112(2) 0.23691(11) 0.0161(6) Uani 1 1 d . . C25 C 0.9064(3) 0.0249(2) 0.27687(13) 0.0203(6) Uani 1 1 d . . H25 H 0.9957 0.0326 0.2650 0.024 Uiso 1 1 calc R U C26 C 0.8728(3) 0.0273(2) 0.33473(12) 0.0172(6) Uani 1 1 d . . H26 H 0.9404 0.0355 0.3626 0.021 Uiso 1 1 calc R U C27 C 0.5676(3) 0.1820(2) 0.40836(12) 0.0152(6) Uani 1 1 d . . C28 C 0.6625(3) 0.2357(2) 0.37077(12) 0.0155(6) Uani 1 1 d . . C29 C 0.6397(3) 0.2525(2) 0.31243(12) 0.0197(6) Uani 1 1 d . . H29 H 0.5574 0.2349 0.2956 0.024 Uiso 1 1 calc R U C30 C 0.7387(3) 0.2951(2) 0.27912(15) 0.0271(8) Uani 1 1 d . . H30 H 0.7247 0.3047 0.2392 0.033 Uiso 1 1 calc R U C31 C 0.8569(4) 0.3237(2) 0.30360(15) 0.0271(7) Uani 1 1 d . . H31 H 0.9235 0.3533 0.2805 0.033 Uiso 1 1 calc R U C32 C 0.8788(3) 0.3093(2) 0.36173(15) 0.0256(8) Uani 1 1 d . . H32 H 0.9597 0.3301 0.3786 0.031 Uiso 1 1 calc R U C33 C 0.7822(3) 0.2644(2) 0.39542(14) 0.0201(6) Uani 1 1 d . . H33 H 0.7979 0.2533 0.4351 0.024 Uiso 1 1 calc R U C34 C 0.5108(3) 0.3978(2) 0.47654(13) 0.0191(6) Uani 1 1 d . . C35 C 0.5256(3) 0.5003(3) 0.47476(12) 0.0228(6) Uani 1 1 d . . H35 H 0.4916 0.5371 0.4434 0.027 Uiso 1 1 calc R U C36 C 0.5905(3) 0.5477(2) 0.51923(15) 0.0252(7) Uani 1 1 d . . H36 H 0.5988 0.6176 0.5185 0.030 Uiso 1 1 calc R U C37 C 0.6439(3) 0.4951(2) 0.56500(12) 0.0208(6) Uani 1 1 d . . C38 C 0.6307(3) 0.3924(2) 0.56517(13) 0.0215(7) Uani 1 1 d . . H38 H 0.6680 0.3552 0.5957 0.026 Uiso 1 1 calc R U C39 C 0.5636(3) 0.3437(2) 0.52135(13) 0.0195(6) Uani 1 1 d . . H39 H 0.5541 0.2739 0.5222 0.023 Uiso 1 1 calc R U C40 C 0.7122(4) 0.5480(3) 0.61363(15) 0.0305(8) Uani 1 1 d . . H40A H 0.6751 0.6145 0.6176 0.046 Uiso 1 1 calc R U H40B H 0.8070 0.5527 0.6055 0.046 Uiso 1 1 calc R U H40C H 0.6987 0.5112 0.6494 0.046 Uiso 1 1 calc R U H1 H 0.407(3) 0.197(2) 0.4471(15) 0.017(9) Uiso 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.02170(14) 0.03231(17) 0.01328(12) -0.00072(14) 0.00227(12) 0.00019(15) S1 0.0199(4) 0.0161(3) 0.0202(4) 0.0029(3) 0.0022(3) 0.0048(3) O1 0.0210(11) 0.0159(10) 0.0201(10) 0.0008(8) 0.0053(9) 0.0009(9) O2 0.0522(16) 0.0174(11) 0.0300(13) 0.0051(10) 0.0140(12) 0.0028(12) O3 0.0192(11) 0.0215(11) 0.0318(13) 0.0021(10) 0.0038(10) 0.0067(10) O4 0.0313(13) 0.0211(11) 0.0222(11) 0.0058(9) 0.0041(10) 0.0072(10) N1 0.0182(13) 0.0157(12) 0.0182(12) 0.0031(11) 0.0043(11) 0.0025(11) C1 0.0155(14) 0.0127(13) 0.0156(13) -0.0023(11) -0.0006(12) -0.0012(12) C2 0.0170(14) 0.0160(13) 0.0135(13) 0.0005(10) -0.0016(11) -0.0035(11) C3 0.0158(15) 0.0159(13) 0.0169(13) 0.0036(11) 0.0000(11) 0.0019(12) C4 0.0138(13) 0.0148(14) 0.0154(13) -0.0006(11) -0.0008(11) -0.0003(11) C5 0.0151(13) 0.0152(13) 0.0124(13) -0.0015(11) 0.0000(11) -0.0013(12) C6 0.0175(14) 0.0166(14) 0.0160(14) 0.0016(11) -0.0022(12) 0.0003(12) C7 0.0177(15) 0.0146(14) 0.0203(15) 0.0010(12) -0.0027(12) 0.0035(12) C8 0.0167(14) 0.0115(13) 0.0193(14) 0.0016(12) -0.0012(12) 0.0035(12) C9 0.0249(17) 0.0156(14) 0.0209(15) -0.0010(12) 0.0019(13) 0.0063(13) C10 0.0348(18) 0.0159(15) 0.0218(15) -0.0052(12) -0.0044(14) 0.0029(14) C11 0.0290(19) 0.0150(14) 0.0244(16) -0.0003(12) -0.0053(14) -0.0036(13) C12 0.0251(17) 0.0157(14) 0.0250(16) 0.0027(12) -0.0015(13) -0.0024(13) C13 0.0197(14) 0.0173(14) 0.0155(13) 0.0013(11) -0.0026(12) -0.0010(12) C14 0.0233(16) 0.0178(14) 0.0209(15) 0.0031(12) -0.0003(13) -0.0045(14) C15 0.0206(15) 0.0188(14) 0.0182(15) 0.0034(11) 0.0008(12) -0.0083(13) C16 0.0210(16) 0.0195(15) 0.0255(16) 0.0048(13) 0.0034(13) -0.0053(13) C17 0.0214(16) 0.0272(18) 0.0338(19) -0.0038(15) 0.0081(14) -0.0020(14) C18 0.0285(18) 0.036(2) 0.0231(16) -0.0011(15) 0.0069(14) -0.0127(16) C19 0.0354(19) 0.0297(18) 0.0190(16) 0.0056(14) 0.0001(14) -0.0082(16) C20 0.0279(17) 0.0213(15) 0.0206(15) 0.0021(12) -0.0020(14) -0.0029(15) C21 0.0161(13) 0.0129(13) 0.0141(12) -0.0006(10) 0.0001(10) 0.0029(11) C22 0.0137(11) 0.0172(13) 0.0155(12) -0.0018(12) -0.0006(10) 0.0025(15) C23 0.0154(13) 0.0194(13) 0.0146(11) -0.0028(13) -0.0008(10) 0.0009(13) C24 0.0209(13) 0.0153(14) 0.0121(12) -0.0009(12) 0.0018(10) 0.0025(13) C25 0.0147(13) 0.0270(17) 0.0192(14) -0.0013(12) 0.0033(12) 0.0003(13) C26 0.0149(14) 0.0210(14) 0.0159(13) -0.0012(11) -0.0032(11) -0.0002(11) C27 0.0160(14) 0.0154(14) 0.0142(14) -0.0028(11) -0.0009(12) 0.0005(12) C28 0.0173(15) 0.0115(12) 0.0176(13) -0.0010(11) 0.0033(12) 0.0020(12) C29 0.0231(15) 0.0187(14) 0.0174(14) 0.0022(11) 0.0015(13) -0.0008(14) C30 0.037(2) 0.0244(17) 0.0197(16) 0.0015(13) 0.0050(15) -0.0032(16) C31 0.0312(18) 0.0211(15) 0.0290(17) 0.0027(13) 0.0100(17) -0.0046(16) C32 0.0220(18) 0.0231(16) 0.0318(18) 0.0016(14) 0.0031(14) -0.0065(14) C33 0.0225(15) 0.0183(15) 0.0195(15) 0.0004(12) 0.0001(13) -0.0014(13) C34 0.0206(15) 0.0176(14) 0.0191(14) 0.0001(12) 0.0060(13) 0.0027(13) C35 0.0276(15) 0.0181(14) 0.0226(14) 0.0056(15) 0.0050(12) 0.0035(16) C36 0.0285(17) 0.0157(14) 0.0316(18) -0.0002(13) 0.0093(15) -0.0018(14) C37 0.0168(12) 0.0219(14) 0.0237(13) -0.0005(13) 0.0074(12) -0.0032(16) C38 0.0197(16) 0.0228(15) 0.0220(15) 0.0012(12) 0.0044(13) 0.0023(13) C39 0.0208(15) 0.0152(14) 0.0226(15) 0.0024(12) 0.0046(13) 0.0030(13) C40 0.0315(18) 0.0292(18) 0.0310(19) -0.0028(15) 0.0027(16) -0.0055(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O4 S1 O3 119.54(14) O4 S1 N1 109.71(14) O3 S1 N1 103.19(14) O4 S1 C34 108.52(15) O3 S1 C34 108.33(14) N1 S1 C34 106.84(14) C27 N1 S1 127.5(2) C27 N1 H1 113(2) S1 N1 H1 110(2) O1 C1 C5 126.5(3) O1 C1 C2 125.1(3) C5 C1 C2 108.3(2) C1 C2 C6 115.9(2) C1 C2 C3 102.0(2) C6 C2 C3 105.8(2) C1 C2 H2 110.9 C6 C2 H2 110.9 C3 C2 H2 110.9 C8 C3 C2 100.8(2) C8 C3 C4 121.3(2) C2 C3 C4 103.7(2) C8 C3 H3 110.0 C2 C3 H3 110.0 C4 C3 H3 110.0 C5 C4 C21 115.2(2) C5 C4 C3 103.2(2) C21 C4 C3 117.5(2) C5 C4 H4 106.8 C21 C4 H4 106.8 C3 C4 H4 106.8 C27 C5 C1 123.4(3) C27 C5 C4 126.8(3) C1 C5 C4 109.2(2) C7 C6 C13 117.4(2) C7 C6 C2 100.8(2) C13 C6 C2 118.1(2) C7 C6 H6 106.5 C13 C6 H6 106.5 C2 C6 H6 106.5 C12 C7 C8 120.9(3) C12 C7 C6 128.0(3) C8 C7 C6 111.0(3) C9 C8 C7 119.2(3) C9 C8 C3 130.7(3) C7 C8 C3 110.0(3) C10 C9 C8 119.7(3) C10 C9 H9 120.1 C8 C9 H9 120.1 C11 C10 C9 120.7(3) C11 C10 H10 119.6 C9 C10 H10 119.6 C10 C11 C12 120.0(3) C10 C11 H11 120.0 C12 C11 H11 120.0 C7 C12 C11 119.3(3) C7 C12 H12 120.3 C11 C12 H12 120.3 C14 C13 C6 111.7(3) C14 C13 H13A 109.3 C6 C13 H13A 109.3 C14 C13 H13B 109.3 C6 C13 H13B 109.3 H13A C13 H13B 107.9 O2 C14 C15 120.0(3) O2 C14 C13 120.2(3) C15 C14 C13 119.8(3) C16 C15 C20 119.0(3) C16 C15 C14 122.8(3) C20 C15 C14 118.1(3) C17 C16 C15 120.2(3) C17 C16 H16 119.9 C15 C16 H16 119.9 C18 C17 C16 120.0(3) C18 C17 H17 120.0 C16 C17 H17 120.0 C19 C18 C17 120.2(3) C19 C18 H18 119.9 C17 C18 H18 119.9 C18 C19 C20 119.9(3) C18 C19 H19 120.1 C20 C19 H19 120.1 C19 C20 C15 120.7(3) C19 C20 H20 119.7 C15 C20 H20 119.7 C26 C21 C22 118.4(2) C26 C21 C4 118.8(2) C22 C21 C4 122.7(2) C23 C22 C21 121.2(2) C23 C22 H22 119.4 C21 C22 H22 119.4 C24 C23 C22 118.6(2) C24 C23 H23 120.7 C22 C23 H23 120.7 C25 C24 C23 121.8(3) C25 C24 Br1 118.9(2) C23 C24 Br1 119.3(2) C24 C25 C26 118.6(3) C24 C25 H25 120.7 C26 C25 H25 120.7 C25 C26 C21 121.3(3) C25 C26 H26 119.3 C21 C26 H26 119.3 C5 C27 N1 117.8(3) C5 C27 C28 122.4(3) N1 C27 C28 119.8(3) C33 C28 C29 119.8(3) C33 C28 C27 117.0(3) C29 C28 C27 123.1(3) C30 C29 C28 119.5(3) C30 C29 H29 120.3 C28 C29 H29 120.3 C31 C30 C29 120.6(3) C31 C30 H30 119.7 C29 C30 H30 119.7 C30 C31 C32 120.2(3) C30 C31 H31 119.9 C32 C31 H31 119.9 C31 C32 C33 120.0(3) C31 C32 H32 120.0 C33 C32 H32 120.0 C32 C33 C28 119.9(3) C32 C33 H33 120.1 C28 C33 H33 120.1 C39 C34 C35 120.5(3) C39 C34 S1 122.1(2) C35 C34 S1 117.1(2) C36 C35 C34 119.3(3) C36 C35 H35 120.4 C34 C35 H35 120.4 C35 C36 C37 121.3(3) C35 C36 H36 119.3 C37 C36 H36 119.3 C36 C37 C38 118.3(3) C36 C37 C40 120.7(3) C38 C37 C40 121.0(3) C39 C38 C37 121.1(3) C39 C38 H38 119.5 C37 C38 H38 119.5 C34 C39 C38 119.4(3) C34 C39 H39 120.3 C38 C39 H39 120.3 C37 C40 H40A 109.5 C37 C40 H40B 109.5 H40A C40 H40B 109.5 C37 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C24 1.898(3) S1 O4 1.431(2) S1 O3 1.435(2) S1 N1 1.643(3) S1 C34 1.765(3) O1 C1 1.231(3) O2 C14 1.223(4) N1 C27 1.407(4) N1 H1 0.80(3) C1 C5 1.467(4) C1 C2 1.528(4) C2 C6 1.540(4) C2 C3 1.550(4) C2 H2 1.0000 C3 C8 1.526(4) C3 C4 1.567(4) C3 H3 1.0000 C4 C5 1.513(4) C4 C21 1.520(4) C4 H4 1.0000 C5 C27 1.354(4) C6 C7 1.511(4) C6 C13 1.536(4) C6 H6 1.0000 C7 C12 1.392(4) C7 C8 1.402(4) C8 C9 1.397(4) C9 C10 1.392(5) C9 H9 0.9500 C10 C11 1.391(5) C10 H10 0.9500 C11 C12 1.395(4) C11 H11 0.9500 C12 H12 0.9500 C13 C14 1.517(4) C13 H13A 0.9900 C13 H13B 0.9900 C14 C15 1.495(4) C15 C16 1.393(4) C15 C20 1.400(4) C16 C17 1.392(4) C16 H16 0.9500 C17 C18 1.390(5) C17 H17 0.9500 C18 C19 1.384(5) C18 H18 0.9500 C19 C20 1.385(5) C19 H19 0.9500 C20 H20 0.9500 C21 C26 1.393(4) C21 C22 1.393(4) C22 C23 1.390(3) C22 H22 0.9500 C23 C24 1.384(4) C23 H23 0.9500 C24 C25 1.382(4) C25 C26 1.391(4) C25 H25 0.9500 C26 H26 0.9500 C27 C28 1.488(4) C28 C33 1.396(4) C28 C29 1.397(4) C29 C30 1.392(4) C29 H29 0.9500 C30 C31 1.380(5) C30 H30 0.9500 C31 C32 1.386(5) C31 H31 0.9500 C32 C33 1.393(4) C32 H32 0.9500 C33 H33 0.9500 C34 C39 1.383(4) C34 C35 1.397(4) C35 C36 1.384(4) C35 H35 0.9500 C36 C37 1.392(4) C36 H36 0.9500 C37 C38 1.397(4) C37 C40 1.508(4) C38 C39 1.392(4) C38 H38 0.9500 C39 H39 0.9500 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C2 H2 Br1 1.00 2.90 3.632(3) 130.8 4_655 C2 H2 O3 1.00 2.57 3.328(3) 132.7 2_556 C13 H13A Br1 0.99 2.83 3.453(3) 121.9 4_655 C23 H23 O4 0.95 2.66 3.446(3) 140.7 3_645 N1 H1 O1 0.80(3) 2.02(3) 2.693(3) 143(3) . 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 O4 S1 N1 C27 55.4(3) O3 S1 N1 C27 -176.1(3) C34 S1 N1 C27 -62.0(3) O1 C1 C2 C6 42.0(4) C5 C1 C2 C6 -141.7(2) O1 C1 C2 C3 156.4(3) C5 C1 C2 C3 -27.3(3) C1 C2 C3 C8 -89.8(2) C6 C2 C3 C8 31.9(3) C1 C2 C3 C4 36.4(3) C6 C2 C3 C4 158.1(2) C8 C3 C4 C5 79.4(3) C2 C3 C4 C5 -32.6(3) C8 C3 C4 C21 -48.6(4) C2 C3 C4 C21 -160.6(2) O1 C1 C5 C27 11.4(5) C2 C1 C5 C27 -164.8(3) O1 C1 C5 C4 -176.8(3) C2 C1 C5 C4 7.0(3) C21 C4 C5 C27 -43.1(4) C3 C4 C5 C27 -172.4(3) C21 C4 C5 C1 145.4(2) C3 C4 C5 C1 16.1(3) C1 C2 C6 C7 79.3(3) C3 C2 C6 C7 -32.9(3) C1 C2 C6 C13 -50.0(4) C3 C2 C6 C13 -162.2(2) C13 C6 C7 C12 -31.1(4) C2 C6 C7 C12 -160.9(3) C13 C6 C7 C8 151.4(3) C2 C6 C7 C8 21.7(3) C12 C7 C8 C9 -3.7(4) C6 C7 C8 C9 173.9(3) C12 C7 C8 C3 -179.5(3) C6 C7 C8 C3 -1.9(3) C2 C3 C8 C9 166.2(3) C4 C3 C8 C9 52.7(4) C2 C3 C8 C7 -18.7(3) C4 C3 C8 C7 -132.2(3) C7 C8 C9 C10 3.8(4) C3 C8 C9 C10 178.5(3) C8 C9 C10 C11 -1.0(5) C9 C10 C11 C12 -1.9(5) C8 C7 C12 C11 0.9(4) C6 C7 C12 C11 -176.3(3) C10 C11 C12 C7 1.9(5) C7 C6 C13 C14 96.2(3) C2 C6 C13 C14 -142.7(3) C6 C13 C14 O2 -22.7(4) C6 C13 C14 C15 158.5(3) O2 C14 C15 C16 -168.6(3) C13 C14 C15 C16 10.3(4) O2 C14 C15 C20 10.0(5) C13 C14 C15 C20 -171.1(3) C20 C15 C16 C17 -0.3(5) C14 C15 C16 C17 178.2(3) C15 C16 C17 C18 -0.1(5) C16 C17 C18 C19 0.7(5) C17 C18 C19 C20 -0.7(5) C18 C19 C20 C15 0.2(5) C16 C15 C20 C19 0.3(5) C14 C15 C20 C19 -178.3(3) C5 C4 C21 C26 133.4(3) C3 C4 C21 C26 -104.7(3) C5 C4 C21 C22 -43.4(4) C3 C4 C21 C22 78.5(3) C26 C21 C22 C23 1.6(4) C4 C21 C22 C23 178.4(3) C21 C22 C23 C24 -1.7(4) C22 C23 C24 C25 0.4(5) C22 C23 C24 Br1 -179.0(2) C23 C24 C25 C26 1.1(5) Br1 C24 C25 C26 -179.6(2) C24 C25 C26 C21 -1.2(4) C22 C21 C26 C25 -0.1(4) C4 C21 C26 C25 -177.0(3) C1 C5 C27 N1 -18.3(4) C4 C5 C27 N1 171.3(3) C1 C5 C27 C28 160.6(3) C4 C5 C27 C28 -9.7(5) S1 N1 C27 C5 153.5(2) S1 N1 C27 C28 -25.5(4) C5 C27 C28 C33 -63.8(4) N1 C27 C28 C33 115.1(3) C5 C27 C28 C29 112.2(3) N1 C27 C28 C29 -68.9(4) C33 C28 C29 C30 1.9(4) C27 C28 C29 C30 -174.1(3) C28 C29 C30 C31 -2.1(5) C29 C30 C31 C32 0.6(5) C30 C31 C32 C33 1.1(5) C31 C32 C33 C28 -1.3(5) C29 C28 C33 C32 -0.2(4) C27 C28 C33 C32 176.0(3) O4 S1 C34 C39 -142.2(2) O3 S1 C34 C39 86.6(3) N1 S1 C34 C39 -24.0(3) O4 S1 C34 C35 44.1(3) O3 S1 C34 C35 -87.1(3) N1 S1 C34 C35 162.3(2) C39 C34 C35 C36 -1.8(4) S1 C34 C35 C36 171.9(2) C34 C35 C36 C37 1.5(5) C35 C36 C37 C38 0.0(4) C35 C36 C37 C40 -178.9(3) C36 C37 C38 C39 -1.2(4) C40 C37 C38 C39 177.7(3) C35 C34 C39 C38 0.7(4) S1 C34 C39 C38 -172.8(2) C37 C38 C39 C34 0.9(5)