#------------------------------------------------------------------------------ #$Date: 2024-06-05 05:12:58 +0300 (Wed, 05 Jun 2024) $ #$Revision: 292199 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023154.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023154 loop_ _publ_author_name 'Yennawar, Hemant P.' 'Mal, Tapas K.' 'Olsen, Mark A.' 'Lagalante, Anthony F.' 'Louca, Evelyn M.' 'Gavalis, Aloura D.' 'Silverberg, Lee J.' _publ_section_title ; Synthesis and crystal structures of two racemic 2-heteroaryl-3-phenyl-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-ones ; _journal_coeditor_code TX2086 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024005103 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C17 H12 N2 O S2' _chemical_formula_moiety 'C17 H12 N2 O S2' _chemical_formula_sum 'C17 H12 N2 O S2' _chemical_formula_weight 324.41 _chemical_name_systematic 3-Phenyl-2-(thiophen-3-yl)-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-one _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 92.7309(11) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.22549(10) _cell_length_b 20.8037(2) _cell_length_c 15.87594(19) _cell_measurement_reflns_used 9971 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 76.1780 _cell_measurement_theta_min 3.4630 _cell_volume 3043.52(6) _computing_cell_refinement ; CrysAlisPro 1.171.42.93a (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlisPro 1.171.42.93a (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlisPro 1.171.42.93a (Rigaku OD, 2023) ; _computing_molecular_graphics ; Olex2 1.5-ac5-024 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5-ac5-024 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 173(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix-Arc 150' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0301 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 20274 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.374 _diffrn_reflns_theta_min 3.505 _diffrn_source 'Rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 3.187 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62844 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2023) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.416 _exptl_crystal_description block _exptl_crystal_F_000 1344 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.198 _refine_diff_density_min -0.319 _refine_ls_extinction_coef 0.00078(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018/3 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 435 _refine_ls_number_reflns 6042 _refine_ls_number_restraints 139 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0352 _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^)+(0.0423P)^2^+0.5556P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.0962 _reflns_number_gt 4922 _reflns_number_total 6042 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ljs64_auto_a.res in P2(1)/n ljs64_auto.res created by SHELXL-2018/3 at 13:53:15 on 14-May-2024 REM Old TITL ljs64_auto in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.136, Rweak 0.016, Alpha 0.019 REM 0.386 for 142 systematic absences, Orientation as input REM Formula found by SHELXT: C33 N2 O1 S4B CELL 1.54184 9.225492 20.8037 15.87594 90 92.7309 90 ZERR 8 0.000101 0.000236 0.000186 0 0.0011 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O S UNIT 136 96 16 8 16 EQIV $1 -1+X,+Y,+Z EQIV $2 1-X,1-Y,1-Z ISOR 0.01 0.02 C19 C20B C21B S4B C22B ISOR 0.01 0.02 C19 C20A C21A S4A C22A SADI 0.04 C19 C21B C19 C21A RIGU C19 C20B C21B S4B C22B SADI 0.04 S4B C21B S4A C21A SADI 0.04 S4B C22B S4A C22A SADI 0.04 C19 C20B C19 C20A SADI 0.04 S4B C20B S4A C20A SADI 0.04 C19 C22B C19 C22A SADI 0.04 C20B C21B C20A C21A SADI 0.04 C21B C22B C21A C22A RIGU C22A S4A C21A C20A C19 SADI 0.04 S4B C19 S4A C19 SIMU C20A C21A S4A C22A DELU C20A C21A S4A C22A ISOR 0.001 0.02 C21A DFIX 1.7 S4A C21A TEMP 173 L.S. 20 PLAN 2 SIZE 0.15 0.13 0.08 CONF HTAB C4 O1_$1 HTAB C18 N2_$2 BOND $H HTAB fmap 2 acta REM REM REM WGHT 0.042300 0.555600 EXTI 0.000781 FVAR 3.81691 0.87377 S1 5 0.771550 0.624057 0.511299 11.00000 0.04009 0.03748 = 0.05185 0.00235 -0.00127 -0.00712 S2 5 0.565073 0.853558 0.470592 11.00000 0.05656 0.04596 = 0.06295 0.00287 0.01582 0.00702 O1 4 1.122379 0.765138 0.499999 11.00000 0.04294 0.08163 = 0.05907 -0.00322 0.00598 -0.02849 N1 3 0.937201 0.711640 0.432316 11.00000 0.03058 0.04750 = 0.03723 0.00026 0.00499 -0.00453 N2 3 0.832186 0.637107 0.672923 11.00000 0.05073 0.05517 = 0.04854 0.01204 0.00358 0.00035 C1 1 0.786960 0.690093 0.436296 11.00000 0.03005 0.04219 = 0.03706 -0.00245 0.00060 -0.00472 AFIX 13 H1 2 0.758821 0.672688 0.380531 11.00000 -1.20000 AFIX 0 C2 1 0.682335 0.743696 0.452679 11.00000 0.03241 0.04180 = 0.03071 0.00051 0.00108 -0.00227 C3 1 0.531531 0.732957 0.461301 11.00000 0.03376 0.04883 = 0.05074 0.00320 0.00150 -0.00527 AFIX 43 H3 2 0.488994 0.692420 0.459691 11.00000 -1.20000 AFIX 0 C4 1 0.456089 0.788326 0.472161 11.00000 0.03436 0.06244 = 0.05441 0.00500 0.00686 0.00262 AFIX 43 H4 2 0.356762 0.790048 0.479538 11.00000 -1.20000 AFIX 0 C5 1 0.715109 0.807350 0.456510 11.00000 0.03772 0.04521 = 0.04991 0.00044 0.01004 -0.00282 AFIX 43 H5 2 0.808150 0.823803 0.452003 11.00000 -1.20000 AFIX 0 C6 1 0.862137 0.661428 0.597598 11.00000 0.03345 0.04141 = 0.04349 0.00301 0.00059 0.00184 C7 1 0.900998 0.662943 0.740169 11.00000 0.06290 0.08079 = 0.04164 0.01228 -0.00098 -0.00136 AFIX 43 H7 2 0.883201 0.645858 0.792814 11.00000 -1.20000 AFIX 0 C8 1 0.996913 0.713395 0.736678 11.00000 0.05640 0.09641 = 0.04137 -0.00278 -0.00705 -0.00601 AFIX 43 H8 2 1.039798 0.730783 0.785748 11.00000 -1.20000 AFIX 0 C9 1 1.027751 0.737407 0.659247 11.00000 0.04232 0.07286 = 0.05041 -0.00550 -0.00211 -0.01322 AFIX 43 H9 2 1.092899 0.771252 0.655162 11.00000 -1.20000 AFIX 0 C10 1 0.961285 0.711005 0.586637 11.00000 0.03151 0.05019 = 0.04096 0.00127 -0.00127 -0.00346 C11 1 1.012596 0.732356 0.503602 11.00000 0.03291 0.04819 = 0.04466 -0.00125 0.00042 -0.00615 C12 1 0.997215 0.717824 0.350637 11.00000 0.04124 0.03791 = 0.04146 0.00028 0.01029 -0.00298 C13 1 0.916125 0.743993 0.284099 11.00000 0.05386 0.05006 = 0.04346 0.00021 0.00682 0.00492 AFIX 43 H13 2 0.823682 0.759897 0.292406 11.00000 -1.20000 AFIX 0 C14 1 0.972289 0.746618 0.204801 11.00000 0.08100 0.05681 = 0.04325 0.00409 0.00816 -0.00165 AFIX 43 H14 2 0.917104 0.763988 0.159829 11.00000 -1.20000 AFIX 0 C15 1 1.108814 0.723722 0.192396 11.00000 0.08158 0.05879 = 0.05217 -0.00437 0.03037 -0.01190 AFIX 43 H15 2 1.146461 0.725768 0.139154 11.00000 -1.20000 AFIX 0 C16 1 1.190102 0.697723 0.258716 11.00000 0.05701 0.06079 = 0.07211 -0.00340 0.02955 -0.00194 AFIX 43 H16 2 1.282569 0.682033 0.249955 11.00000 -1.20000 AFIX 0 C17 1 1.135858 0.694632 0.338422 11.00000 0.04349 0.05038 = 0.05750 0.00433 0.01292 0.00003 AFIX 43 H17 2 1.191497 0.677257 0.383208 11.00000 -1.20000 AFIX 0 S3 5 0.624001 0.412083 0.263338 11.00000 0.05978 0.03784 = 0.05461 0.00071 -0.00097 0.00229 PART 1 S4B 5 0.299532 0.506035 0.023550 21.00000 0.06710 0.09138 = 0.05346 0.00806 -0.01008 -0.00057 PART 0 O2 4 0.563547 0.617136 0.307441 11.00000 0.05580 0.03900 = 0.07275 -0.01430 0.01057 -0.00843 N3 3 0.463846 0.517348 0.300550 11.00000 0.04047 0.03890 = 0.04481 -0.00902 0.00682 -0.00801 N4 3 0.855143 0.454289 0.193106 11.00000 0.04567 0.06917 = 0.06063 -0.01251 0.00243 0.00730 C18 1 0.452753 0.455873 0.255906 11.00000 0.04512 0.03670 = 0.04279 -0.00597 0.00573 -0.00910 AFIX 13 H18 2 0.381763 0.429829 0.284727 11.00000 -1.20000 AFIX 0 C19 1 0.397201 0.462339 0.165339 11.00000 0.03690 0.04569 = 0.04610 -0.00489 0.00393 -0.00823 PART 1 C20B 1 0.378719 0.408437 0.109683 21.00000 0.05836 0.05428 = 0.04798 -0.01310 0.00350 -0.01173 AFIX 43 H20B 2 0.400998 0.366169 0.124316 21.00000 -1.20000 AFIX 0 C21B 1 0.324118 0.427465 0.032456 21.00000 0.07192 0.09126 = 0.06066 -0.02519 -0.00101 -0.01450 AFIX 43 H21B 2 0.302562 0.398858 -0.011382 21.00000 -1.20000 AFIX 0 C22B 1 0.358585 0.518136 0.127130 21.00000 0.05631 0.05539 = 0.04633 -0.00144 -0.00487 -0.00248 AFIX 43 H22B 2 0.363219 0.558111 0.153342 21.00000 -1.20000 AFIX 0 PART 0 C23 1 0.732663 0.474049 0.226649 11.00000 0.04174 0.04840 = 0.03889 -0.00411 -0.00207 0.00070 C24 1 0.941654 0.499762 0.164205 11.00000 0.04126 0.09293 = 0.05909 -0.01679 0.00466 -0.00189 AFIX 43 H24 2 1.027172 0.486821 0.140496 11.00000 -1.20000 AFIX 0 C25 1 0.912797 0.564405 0.167144 11.00000 0.04707 0.08330 = 0.05511 -0.00640 0.00892 -0.01832 AFIX 43 H25 2 0.976064 0.594185 0.145228 11.00000 -1.20000 AFIX 0 C26 1 0.786991 0.584040 0.203610 11.00000 0.05137 0.05412 = 0.05075 -0.00192 0.00261 -0.01175 AFIX 43 H26 2 0.765099 0.627564 0.207161 11.00000 -1.20000 AFIX 0 C27 1 0.693609 0.538574 0.234862 11.00000 0.03827 0.04405 = 0.03956 -0.00381 -0.00061 -0.00616 C28 1 0.568380 0.561412 0.282958 11.00000 0.04032 0.04069 = 0.04385 -0.00577 0.00030 -0.00545 C29 1 0.355213 0.532671 0.359508 11.00000 0.03894 0.03849 = 0.04209 -0.00115 0.00405 -0.00099 C30 1 0.395881 0.554445 0.439077 11.00000 0.04960 0.04886 = 0.04542 -0.00250 0.00110 -0.00126 AFIX 43 H30 2 0.493426 0.560768 0.454313 11.00000 -1.20000 AFIX 0 C31 1 0.290725 0.566858 0.496214 11.00000 0.07699 0.05712 = 0.04302 -0.00119 0.01229 0.00571 AFIX 43 H31 2 0.318003 0.581916 0.549804 11.00000 -1.20000 AFIX 0 C32 1 0.146555 0.557169 0.474592 11.00000 0.06644 0.05412 = 0.07126 0.01031 0.02906 0.01088 AFIX 43 H32 2 0.076454 0.565609 0.513315 11.00000 -1.20000 AFIX 0 C33 1 0.106702 0.535075 0.395928 11.00000 0.04163 0.06548 = 0.08243 0.00963 0.01109 0.00144 AFIX 43 H33 2 0.009141 0.528030 0.381416 11.00000 -1.20000 AFIX 0 C34 1 0.210112 0.523045 0.337513 11.00000 0.04395 0.05769 = 0.05467 -0.00138 -0.00050 -0.00490 AFIX 43 H34 2 0.182062 0.508564 0.283761 11.00000 -1.20000 AFIX 0 PART 2 C20A 1 0.356682 0.516863 0.111617 -21.00000 0.06112 0.04737 = 0.06303 0.00354 0.00745 -0.00078 AFIX 43 H20A 2 0.370954 0.559347 0.128254 -21.00000 -1.20000 AFIX 0 C21A 1 0.298111 0.500627 0.037479 -21.00000 0.06412 0.06398 = 0.06416 0.00041 0.00305 -0.00008 AFIX 43 H21A 2 0.250599 0.528811 0.000010 -21.00000 -1.20000 AFIX 0 S4A 5 0.321710 0.420644 0.019916 -21.00000 0.06157 0.06661 = 0.06167 -0.00846 -0.00213 -0.01523 C22A 1 0.366519 0.409359 0.123146 -21.00000 0.05064 0.05238 = 0.05002 -0.00235 0.00734 -0.00637 AFIX 43 H22A 2 0.369269 0.368919 0.148137 -21.00000 -1.20000 AFIX 0 HKLF 4 REM ljs64_auto_a.res in P2(1)/n REM wR2 = 0.0962, GooF = S = 1.073, Restrained GooF = 1.065 for all data REM R1 = 0.0352 for 4922 Fo > 4sig(Fo) and 0.0447 for all 6042 data REM 435 parameters refined using 139 restraints END WGHT 0.0419 0.5974 REM Instructions for potential hydrogen bonds HTAB C1 O2 HTAB C4 O1_$1 HTAB C18 N2_$2 HTAB C30 S1 EQIV $3 x-1/2, -y+3/2, z-1/2 HTAB C21A S2_$3 REM Highest difference peak 0.198, deepest hole -0.319, 1-sigma level 0.038 Q1 1 0.3156 0.5446 0.0376 11.00000 0.05 0.20 Q2 1 0.8682 0.6971 0.4375 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0352 for 4922 Fo > 4sig(Fo) and 0.0447 for all 20728 data REM 435 parameters refined using n/a restraints REM Highest difference peak 0.20, deepest hole -0.32 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0447 REM R1_gt = 0.0352 REM wR_ref = 0.0962 REM GOOF = 1.073 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 20728 REM Reflections_gt = 4922 REM Parameters = 435 REM Hole = -0.32 REM Peak = 0.20 REM Flack = n/a ; _cod_data_source_file tx2086.cif _cod_data_source_block 1 _cod_database_code 2023154 _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 0.646 _shelx_estimated_absorpt_t_max 0.785 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.77155(5) 0.62406(2) 0.51130(3) 0.04325(12) Uani d 1 . . S S2 0.56507(6) 0.85356(2) 0.47059(3) 0.05474(14) Uani d 1 . . O O1 1.12238(14) 0.76514(8) 0.50000(9) 0.0611(4) Uani d 1 . . N N1 0.93720(14) 0.71164(7) 0.43232(9) 0.0383(3) Uani d 1 . . N N2 0.83219(17) 0.63711(8) 0.67292(10) 0.0514(4) Uani d 1 . . C C1 0.78696(17) 0.69009(8) 0.43630(11) 0.0365(4) Uani d 1 . . H H1 0.758821 0.672688 0.380531 0.044 Uiso calc 1 . . C C2 0.68234(17) 0.74370(8) 0.45268(10) 0.0350(3) Uani d 1 . . C C3 0.53153(18) 0.73296(9) 0.46130(12) 0.0445(4) Uani d 1 . . H H3 0.488994 0.692420 0.459691 0.053 Uiso calc 1 . . C C4 0.4561(2) 0.78833(10) 0.47216(13) 0.0503(5) Uani d 1 . . H H4 0.356762 0.790048 0.479538 0.060 Uiso calc 1 . . C C5 0.71511(19) 0.80735(9) 0.45651(12) 0.0440(4) Uani d 1 . . H H5 0.808150 0.823803 0.452003 0.053 Uiso calc 1 . . C C6 0.86214(18) 0.66143(8) 0.59760(11) 0.0395(4) Uani d 1 . . C C7 0.9010(2) 0.66294(12) 0.74017(13) 0.0619(6) Uani d 1 . . H H7 0.883201 0.645858 0.792814 0.074 Uiso calc 1 . . C C8 0.9969(2) 0.71339(13) 0.73668(13) 0.0650(6) Uani d 1 . . H H8 1.039798 0.730783 0.785748 0.078 Uiso calc 1 . . C C9 1.0278(2) 0.73741(11) 0.65925(13) 0.0553(5) Uani d 1 . . H H9 1.092899 0.771252 0.655162 0.066 Uiso calc 1 . . C C10 0.96128(17) 0.71101(9) 0.58664(11) 0.0410(4) Uani d 1 . . C C11 1.01260(18) 0.73236(9) 0.50360(11) 0.0420(4) Uani d 1 . . C C12 0.99721(18) 0.71782(8) 0.35064(11) 0.0399(4) Uani d 1 . . C C13 0.9161(2) 0.74399(9) 0.28410(12) 0.0490(4) Uani d 1 . . H H13 0.823682 0.759897 0.292406 0.059 Uiso calc 1 . . C C14 0.9723(3) 0.74662(10) 0.20480(13) 0.0602(5) Uani d 1 . . H H14 0.917104 0.763988 0.159829 0.072 Uiso calc 1 . . C C15 1.1088(3) 0.72372(11) 0.19240(14) 0.0633(6) Uani d 1 . . H H15 1.146461 0.725768 0.139154 0.076 Uiso calc 1 . . C C16 1.1901(3) 0.69772(11) 0.25872(15) 0.0625(6) Uani d 1 . . H H16 1.282569 0.682033 0.249955 0.075 Uiso calc 1 . . C C17 1.1359(2) 0.69463(9) 0.33842(13) 0.0501(5) Uani d 1 . . H H17 1.191497 0.677257 0.383208 0.060 Uiso calc 1 . . S S3 0.62400(6) 0.41208(2) 0.26334(3) 0.05086(14) Uani d 1 . . S S4B 0.2995(2) 0.50603(6) 0.02355(7) 0.0711(3) Uani d 0.874(3) A 1 O O2 0.56355(15) 0.61714(6) 0.30744(9) 0.0556(4) Uani d 1 . . N N3 0.46385(15) 0.51735(7) 0.30055(9) 0.0412(3) Uani d 1 . . N N4 0.85514(18) 0.45429(9) 0.19311(11) 0.0585(4) Uani d 1 . . C C18 0.45275(19) 0.45587(8) 0.25591(11) 0.0414(4) Uani d 1 . . H H18 0.381763 0.429829 0.284727 0.050 Uiso calc 1 . . C C19 0.39720(18) 0.46234(9) 0.16534(11) 0.0428(4) Uani d 1 . . C C20B 0.3787(10) 0.4084(3) 0.1097(3) 0.0535(12) Uani d 0.874(3) A 1 H H20B 0.400998 0.366169 0.124316 0.064 Uiso calc 0.874(3) A 1 C C21B 0.3241(12) 0.4275(5) 0.0325(6) 0.075(3) Uani d 0.874(3) A 1 H H21B 0.302562 0.398858 -0.011382 0.090 Uiso calc 0.874(3) A 1 C C22B 0.3586(10) 0.5181(2) 0.1271(3) 0.0529(10) Uani d 0.874(3) A 1 H H22B 0.363219 0.558111 0.153342 0.063 Uiso calc 0.874(3) A 1 C C23 0.73266(19) 0.47405(9) 0.22665(11) 0.0431(4) Uani d 1 . . C C24 0.9417(2) 0.49976(13) 0.16421(14) 0.0644(6) Uani d 1 . . H H24 1.027172 0.486821 0.140496 0.077 Uiso calc 1 . . C C25 0.9128(2) 0.56440(12) 0.16714(13) 0.0616(6) Uani d 1 . . H H25 0.976064 0.594185 0.145228 0.074 Uiso calc 1 . . C C26 0.7870(2) 0.58404(10) 0.20361(12) 0.0521(5) Uani d 1 . . H H26 0.765099 0.627564 0.207161 0.062 Uiso calc 1 . . C C27 0.69361(18) 0.53857(8) 0.23486(11) 0.0407(4) Uani d 1 . . C C28 0.56838(18) 0.56141(8) 0.28296(11) 0.0417(4) Uani d 1 . . C C29 0.35521(18) 0.53267(8) 0.35951(11) 0.0398(4) Uani d 1 . . C C30 0.3959(2) 0.55445(9) 0.43908(12) 0.0480(4) Uani d 1 . . H H30 0.493426 0.560768 0.454313 0.058 Uiso calc 1 . . C C31 0.2907(3) 0.56686(10) 0.49621(13) 0.0587(5) Uani d 1 . . H H31 0.318003 0.581916 0.549804 0.070 Uiso calc 1 . . C C32 0.1466(3) 0.55717(11) 0.47459(15) 0.0631(6) Uani d 1 . . H H32 0.076454 0.565609 0.513315 0.076 Uiso calc 1 . . C C33 0.1067(2) 0.53507(11) 0.39593(16) 0.0629(6) Uani d 1 . . H H33 0.009141 0.528030 0.381416 0.076 Uiso calc 1 . . C C34 0.2101(2) 0.52305(10) 0.33751(13) 0.0522(5) Uani d 1 . . H H34 0.182062 0.508564 0.283761 0.063 Uiso calc 1 . . C C20A 0.357(7) 0.5169(16) 0.112(2) 0.057(6) Uani d 0.126(3) A 2 H H20A 0.370954 0.559347 0.128254 0.068 Uiso calc 0.126(3) A 2 C C21A 0.298(6) 0.5006(12) 0.037(2) 0.064(5) Uani d 0.126(3) A 2 H H21A 0.250599 0.528811 0.000010 0.077 Uiso calc 0.126(3) A 2 S S4A 0.322(2) 0.4206(8) 0.0199(10) 0.063(3) Uani d 0.126(3) A 2 C C22A 0.367(7) 0.4094(17) 0.123(2) 0.051(5) Uani d 0.126(3) A 2 H H22A 0.369269 0.368919 0.148137 0.061 Uiso calc 0.126(3) A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0401(2) 0.0375(2) 0.0518(3) -0.00712(17) -0.00127(19) 0.00235(19) S2 0.0566(3) 0.0460(3) 0.0630(3) 0.0070(2) 0.0158(2) 0.0029(2) O1 0.0429(7) 0.0816(10) 0.0591(8) -0.0285(7) 0.0060(6) -0.0032(8) N1 0.0306(7) 0.0475(8) 0.0372(7) -0.0045(6) 0.0050(6) 0.0003(6) N2 0.0507(9) 0.0552(9) 0.0485(9) 0.0004(7) 0.0036(8) 0.0120(8) C1 0.0301(8) 0.0422(9) 0.0371(9) -0.0047(7) 0.0006(7) -0.0024(7) C2 0.0324(8) 0.0418(9) 0.0307(8) -0.0023(7) 0.0011(6) 0.0005(7) C3 0.0338(8) 0.0488(10) 0.0507(11) -0.0053(7) 0.0015(8) 0.0032(8) C4 0.0344(9) 0.0624(12) 0.0544(11) 0.0026(8) 0.0069(8) 0.0050(10) C5 0.0377(9) 0.0452(10) 0.0499(11) -0.0028(7) 0.0100(8) 0.0004(8) C6 0.0334(8) 0.0414(9) 0.0435(10) 0.0018(7) 0.0006(7) 0.0030(8) C7 0.0629(13) 0.0808(15) 0.0416(11) -0.0014(11) -0.0010(10) 0.0123(11) C8 0.0564(12) 0.0964(18) 0.0414(11) -0.0060(12) -0.0071(10) -0.0028(11) C9 0.0423(10) 0.0729(14) 0.0504(11) -0.0132(9) -0.0021(9) -0.0055(10) C10 0.0315(8) 0.0502(10) 0.0410(9) -0.0035(7) -0.0013(7) 0.0013(8) C11 0.0329(8) 0.0482(10) 0.0447(10) -0.0062(7) 0.0004(7) -0.0013(8) C12 0.0412(9) 0.0379(9) 0.0415(9) -0.0030(7) 0.0103(8) 0.0003(7) C13 0.0539(11) 0.0501(10) 0.0435(10) 0.0049(9) 0.0068(9) 0.0002(8) C14 0.0810(15) 0.0568(12) 0.0433(11) -0.0016(11) 0.0082(10) 0.0041(9) C15 0.0816(16) 0.0588(13) 0.0522(12) -0.0119(11) 0.0304(12) -0.0044(10) C16 0.0570(12) 0.0608(13) 0.0721(15) -0.0019(10) 0.0295(11) -0.0034(11) C17 0.0435(10) 0.0504(11) 0.0575(12) 0.0000(8) 0.0129(9) 0.0043(9) S3 0.0598(3) 0.0378(2) 0.0546(3) 0.0023(2) -0.0010(2) 0.0007(2) S4B 0.0671(5) 0.0914(6) 0.0535(5) -0.0006(4) -0.0101(5) 0.0081(4) O2 0.0558(8) 0.0390(7) 0.0727(9) -0.0084(6) 0.0106(7) -0.0143(6) N3 0.0405(8) 0.0389(7) 0.0448(8) -0.0080(6) 0.0068(6) -0.0090(6) N4 0.0457(9) 0.0692(11) 0.0606(11) 0.0073(8) 0.0024(8) -0.0125(9) C18 0.0451(9) 0.0367(9) 0.0428(10) -0.0091(7) 0.0057(8) -0.0060(7) C19 0.0369(9) 0.0457(9) 0.0461(10) -0.0082(7) 0.0039(8) -0.0049(8) C20B 0.058(3) 0.0543(15) 0.0480(19) -0.0117(14) 0.003(2) -0.0131(14) C21B 0.072(4) 0.091(4) 0.061(3) -0.014(3) -0.001(2) -0.025(2) C22B 0.0563(18) 0.0554(16) 0.046(2) -0.0025(14) -0.005(2) -0.0014(14) C23 0.0417(9) 0.0484(10) 0.0389(9) 0.0007(8) -0.0021(8) -0.0041(8) C24 0.0413(11) 0.0929(18) 0.0591(13) -0.0019(11) 0.0047(10) -0.0168(13) C25 0.0471(11) 0.0833(16) 0.0551(12) -0.0183(11) 0.0089(10) -0.0064(11) C26 0.0514(11) 0.0541(11) 0.0508(11) -0.0117(9) 0.0026(9) -0.0019(9) C27 0.0383(9) 0.0440(9) 0.0396(9) -0.0062(7) -0.0006(7) -0.0038(8) C28 0.0403(9) 0.0407(9) 0.0439(10) -0.0054(7) 0.0003(8) -0.0058(8) C29 0.0389(9) 0.0385(9) 0.0421(9) -0.0010(7) 0.0041(7) -0.0011(7) C30 0.0496(10) 0.0489(10) 0.0454(10) -0.0013(8) 0.0011(9) -0.0025(9) C31 0.0770(15) 0.0571(12) 0.0430(11) 0.0057(11) 0.0123(10) -0.0012(9) C32 0.0664(14) 0.0541(12) 0.0713(15) 0.0109(10) 0.0291(12) 0.0103(11) C33 0.0416(11) 0.0655(14) 0.0824(16) 0.0014(9) 0.0111(11) 0.0096(12) C34 0.0440(10) 0.0577(12) 0.0547(12) -0.0049(9) -0.0005(9) -0.0014(10) C20A 0.061(11) 0.047(7) 0.063(8) -0.001(7) 0.007(7) 0.004(5) C21A 0.064(5) 0.064(5) 0.064(5) -0.0001(10) 0.0031(10) 0.0004(10) S4A 0.062(5) 0.067(4) 0.062(5) -0.015(3) -0.002(3) -0.008(4) C22A 0.051(10) 0.052(6) 0.050(7) -0.006(6) 0.007(8) -0.002(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 0 0 1 0 0 -2 0 0 -2 0 0 -2 0 0 -2 0 0 2 0 0 -3 0 0 -3 0 0 -3 0 0 3 0 0 -3 0 0 -4 0 0 -4 0 0 -4 0 0 -5 0 0 -5 0 0 -5 0 0 -5 0 0 5 0 0 -6 0 0 -6 0 0 -6 0 0 -6 0 0 6 0 0 7 0 0 -7 0 0 -8 0 0 -8 0 0 -9 0 0 -9 0 0 -9 0 0 -9 0 0 -10 0 0 -10 0 0 -10 0 0 -11 0 0 -11 0 0 -11 0 0 -11 0 0 -12 0 0 -12 0 0 -12 0 0 -12 0 0 -12 0 0 -13 0 0 -13 0 0 -13 0 0 -14 0 0 -14 0 0 -14 0 0 -15 0 0 -15 0 0 -15 0 0 -16 0 0 -17 0 0 -17 0 0 -18 0 0 -18 0 0 -19 0 1 1 0 -1 -1 0 -1 -1 0 1 -1 0 1 -1 0 -1 -1 0 -1 -1 0 1 1 0 1 1 0 -1 -1 0 -1 -1 0 1 -1 0 -1 -1 0 1 1 0 -1 1 0 -1 -2 0 -1 -2 0 1 -2 0 -1 -2 0 1 -2 0 -1 -2 0 -1 -2 0 1 -2 0 -1 -2 0 -1 -3 0 -1 -3 0 1 -3 0 -1 -3 0 1 -3 0 -1 -3 0 1 -3 0 -1 -3 0 1 4 0 -1 4 0 -1 -4 0 1 -4 0 -1 -4 0 1 -4 0 -1 -4 0 1 -4 0 -1 -4 0 1 -4 0 1 -5 0 1 -5 0 -1 -5 0 -1 -5 0 1 -5 0 -1 -5 0 -1 5 0 1 5 0 1 -5 0 -1 -5 0 -1 -6 0 1 -6 0 -1 -6 0 -1 6 0 1 6 0 1 -6 0 -1 -6 0 1 -6 0 -1 -6 0 -1 -6 0 -1 -7 0 -1 7 0 -1 -7 0 1 -7 0 1 -7 0 -1 -7 0 -1 -8 0 1 -8 0 -1 -8 0 1 -8 0 -1 8 0 -1 -9 0 1 -9 0 -1 -9 0 -1 -9 0 1 -9 0 1 -9 0 -1 -9 0 -1 -10 0 1 -10 0 1 -10 0 -1 -10 0 1 -10 0 -1 -10 0 -1 -11 0 -1 -11 0 1 -11 0 -1 -11 0 1 -11 0 -1 -11 0 1 -11 0 -1 -11 0 1 -11 0 -1 -12 0 -1 -12 0 1 -12 0 -1 -12 0 1 -12 0 -1 -12 0 1 -12 0 -1 -12 0 1 -12 0 1 -13 0 -1 -13 0 -1 -13 0 -1 -13 0 1 -13 0 1 -13 0 -1 -13 0 1 -13 0 -1 -13 0 -1 -14 0 -1 -14 0 1 -14 0 1 -14 0 -1 -14 0 1 -14 0 -1 -15 0 -1 -15 0 1 -15 0 1 -15 0 -1 -15 0 1 -15 0 -1 -16 0 1 -16 0 -1 -17 0 1 -17 0 1 -17 0 -1 -17 0 1 -18 0 -1 -18 0 1 -18 0 1 -19 0 2 0 0 -2 0 0 2 0 0 -2 -1 0 2 -1 0 -2 -1 0 -2 -1 0 2 -1 0 -2 -1 0 -2 -1 0 -2 -1 0 -2 -2 0 -2 -2 0 -2 -2 0 -2 -2 0 -2 -2 0 -2 2 0 -2 -2 0 2 -2 0 -2 -2 0 2 -2 0 -2 -2 0 -2 -3 0 -2 -3 0 -2 -3 0 2 -3 0 -2 -3 0 -2 -3 0 2 -3 0 -2 -3 0 2 -3 0 -2 -4 0 -2 -4 0 -2 -4 0 2 -4 0 -2 -4 0 2 -4 0 -2 -4 0 -2 -4 0 -2 -5 0 2 -5 0 -2 -5 0 2 -5 0 -2 5 0 -2 -5 0 2 -5 0 -2 -5 0 -2 -5 0 -2 -6 0 2 -6 0 -2 -6 0 2 6 0 2 -6 0 -2 6 0 -2 -6 0 2 -6 0 -2 -6 0 -2 -6 0 -2 -7 0 -2 -7 0 -2 7 0 2 -7 0 -2 -7 0 2 -7 0 2 7 0 -2 -7 0 -2 -7 0 2 -8 0 -2 -8 0 2 -8 0 -2 -8 0 2 -8 0 -2 8 0 -2 -8 0 2 -9 0 -2 -9 0 -2 -9 0 -2 -9 0 2 -9 0 -2 -9 0 -2 -9 0 2 -10 0 2 -10 0 -2 -10 0 -2 -10 0 -2 -10 0 -2 -10 0 2 -10 0 -2 -10 0 2 -11 0 -2 -11 0 2 -11 0 -2 -11 0 -2 -11 0 2 -11 0 -2 -11 0 2 -11 0 -2 -11 0 2 -12 0 -2 -12 0 2 -12 0 -2 -12 0 -2 -12 0 -2 -12 0 2 -12 0 -2 -12 0 2 -13 0 -2 -13 0 2 -13 0 -2 -13 0 -2 -13 0 2 -13 0 -2 -13 0 2 -14 0 2 -14 0 -2 -14 0 -2 -14 0 2 -14 0 -2 -14 0 2 -15 0 -2 -15 0 -2 -15 0 2 -15 0 -2 -15 0 -2 -16 0 2 -16 0 2 -17 0 -2 -17 0 2 -17 0 -2 -17 0 2 -18 0 -2 -18 0 2 -18 0 2 -19 0 3 0 0 3 0 0 -3 -1 0 -3 -1 0 3 -1 0 3 1 0 -3 -1 0 -3 -2 0 -3 -2 0 -3 -2 0 -3 2 0 -3 -2 0 -3 -2 0 3 -2 0 -3 -2 0 3 -2 0 3 2 0 -3 -2 0 -3 -3 0 -3 -3 0 3 -3 0 3 -3 0 -3 -3 0 -3 -3 0 -3 -3 0 -3 -3 0 -3 -3 0 -3 -3 0 -3 -4 0 -3 -4 0 3 -4 0 -3 -4 0 -3 -4 0 3 -4 0 -3 -4 0 -3 -4 0 -3 -4 0 3 -4 0 -3 -5 0 -3 -5 0 3 -5 0 -3 -5 0 -3 -5 0 -3 -5 0 -3 -5 0 -3 -5 0 3 -5 0 -3 -6 0 -3 -6 0 3 -6 0 -3 -6 0 -3 6 0 -3 -6 0 3 -6 0 3 -6 0 -3 -7 0 3 -7 0 -3 -7 0 -3 -7 0 -3 -7 0 3 -7 0 -3 -7 0 -3 7 0 -3 8 0 -3 -8 0 3 -8 0 3 -8 0 3 -8 0 -3 -8 0 -3 -8 0 -3 -8 0 -3 -8 0 3 -9 0 -3 9 0 -3 -9 0 -3 -9 0 -3 -9 0 3 -9 0 -3 -9 0 -3 -10 0 3 -10 0 -3 -10 0 3 -10 0 -3 -10 0 -3 -10 0 -3 -10 0 3 -11 0 -3 -11 0 -3 -11 0 -3 -11 0 3 -11 0 -3 -11 0 -3 -11 0 -3 -12 0 3 -12 0 -3 -12 0 -3 -12 0 -3 -12 0 3 -12 0 -3 -12 0 3 -12 0 -3 -13 0 3 -13 0 -3 -13 0 -3 -13 0 3 -13 0 3 -13 0 -3 -13 0 -3 -14 0 3 -14 0 -3 -14 0 3 -14 0 -3 -14 0 3 -15 0 -3 -15 0 3 -15 0 -3 -15 0 3 -16 0 -3 -16 0 3 -17 0 -3 -17 0 3 -18 0 3 -18 0 3 -19 0 -4 0 0 4 0 0 -4 -1 0 -4 -1 0 4 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3 9 10 4 9 10 4 -9 10 -4 9 10 5 -9 10 -5 9 10 6 -9 10 -6 -9 10 -7 9 10 7 -9 10 -7 9 -11 -10 9 -11 -9 9 -11 -8 9 -11 -7 9 11 -7 9 -11 -7 9 -11 -6 9 -11 -6 9 11 -6 9 -11 -5 9 11 -5 9 11 -5 9 -11 -5 9 11 -4 9 -11 -4 9 11 -4 9 -11 -4 9 11 -3 9 -11 -3 9 11 -3 9 -11 -3 -9 11 2 9 11 -2 9 11 -2 -9 11 1 9 11 -1 9 11 -1 -9 11 0 9 11 0 9 11 0 -9 11 -1 9 11 1 9 11 1 -9 11 -2 9 11 2 9 11 2 -9 11 -3 9 11 3 9 11 3 -9 11 -4 9 11 4 9 11 4 9 11 5 -9 11 -5 9 11 6 -9 11 -6 -9 11 -7 9 -12 -9 9 -12 -8 9 12 -7 9 12 -6 9 12 -5 9 12 -5 9 12 -4 9 12 -4 9 12 -3 9 12 -3 -9 12 2 9 12 -2 9 12 -2 -9 12 1 9 12 -1 9 12 -1 -9 12 0 9 12 0 9 12 0 -9 12 -1 9 12 1 9 12 1 -9 12 -2 9 12 2 9 12 2 -9 12 -3 9 12 3 9 12 3 -9 12 -4 9 12 4 9 12 5 -9 12 -5 9 12 6 -9 12 -6 -9 12 -7 9 13 -6 9 13 -5 9 13 -5 9 13 -4 9 13 -4 9 13 -4 9 13 -3 9 13 -3 9 13 -3 9 13 -2 9 13 -2 -9 13 1 9 13 -1 9 13 -1 -9 13 0 9 13 0 9 13 0 -9 13 -1 9 13 1 9 13 1 -9 13 -2 9 13 2 9 13 2 -9 13 -3 9 13 3 -9 13 -4 9 13 4 -9 13 -5 9 13 5 -9 13 -6 9 14 -5 9 14 -5 9 14 -4 9 14 -4 9 14 -4 9 14 -3 9 14 -3 9 14 -3 9 14 -2 9 14 -2 9 14 -2 -9 14 1 9 14 -1 9 14 -1 -9 14 0 9 14 0 9 14 0 -9 14 -1 9 14 1 9 14 1 -9 14 -2 9 14 2 -9 14 -3 9 14 3 -9 14 -4 9 14 4 -9 14 -5 -9 14 -6 9 15 -4 9 15 -3 9 15 -3 9 15 -3 9 15 -2 9 15 -2 9 15 -2 9 15 -1 9 15 -1 9 15 0 -9 15 0 9 15 0 -9 15 -1 9 15 1 9 15 1 9 15 2 -9 15 -2 -9 15 -3 -9 15 -4 9 16 -2 9 16 -1 9 16 0 10 0 -9 10 0 -8 10 0 -7 10 0 -7 10 0 -6 10 0 -5 10 0 -4 10 0 -3 10 0 -3 -10 0 2 10 0 -2 -10 0 1 10 0 -1 -10 0 0 10 0 0 10 0 0 10 0 1 -10 0 -1 10 0 1 10 0 2 -10 0 -2 10 0 2 10 0 3 -10 0 -3 10 0 3 10 0 4 -10 0 -4 10 0 5 -10 0 -5 10 0 6 10 0 7 10 0 8 10 -1 -9 10 1 -9 10 -1 -8 10 1 -8 10 -1 -8 10 -1 -7 10 1 -7 10 -1 -7 10 1 -7 10 1 -6 10 -1 -6 10 1 -5 10 -1 -5 10 1 -4 10 -1 -4 10 1 -3 10 -1 -3 10 1 -3 10 -1 -3 -10 1 3 -10 1 2 10 1 -2 10 -1 -2 -10 -1 1 -10 1 1 10 1 -1 10 -1 -1 10 1 -1 10 -1 0 10 1 0 10 1 0 -10 -1 0 -10 1 0 10 1 1 -10 1 -1 -10 -1 -1 10 -1 1 10 1 1 10 -1 1 -10 1 -2 -10 -1 -2 10 -1 2 10 1 2 10 -1 2 10 1 2 -10 -1 -3 -10 1 -3 10 1 3 10 -1 3 10 1 3 -10 -1 -4 -10 1 -4 10 1 4 10 -1 4 10 1 4 10 -1 5 10 1 5 -10 -1 -5 -10 1 -5 -10 1 -6 10 1 6 10 -1 6 10 1 7 10 -1 7 10 -1 8 10 1 8 10 -2 -10 10 -2 -9 10 -2 -8 10 2 -8 10 -2 -8 10 -2 -7 10 2 -7 10 -2 -7 10 2 -7 10 -2 -6 10 2 -6 10 2 -6 10 2 -5 10 -2 -5 10 2 -4 10 2 -4 10 -2 -4 -10 2 3 10 2 -3 10 -2 -3 10 2 -3 10 -2 -2 10 2 -2 -10 2 2 10 -2 -2 -10 2 1 10 2 -1 10 -2 -1 10 2 -1 -10 -2 0 -10 2 0 10 2 0 10 -2 0 10 2 0 -10 -2 -1 -10 2 -1 10 -2 1 10 2 1 10 -2 1 10 2 1 10 2 2 10 2 2 -10 -2 -2 10 -2 2 -10 2 -2 -10 -2 -3 -10 2 -3 10 2 3 10 -2 3 10 2 3 -10 -2 -4 -10 2 -4 10 2 4 10 -2 4 10 2 4 10 2 5 10 -2 5 -10 2 -5 10 2 6 10 -2 6 -10 2 -6 10 -2 7 10 2 7 10 -2 8 10 2 8 10 -3 -10 10 -3 -9 10 -3 -8 10 -3 -8 10 -3 -7 10 -3 -7 10 -3 -6 10 3 -6 10 -3 -6 10 3 -6 10 -3 -5 10 3 -5 10 3 -4 -10 3 4 10 3 -4 10 -3 -4 10 3 -3 10 -3 -3 10 3 -3 -10 3 3 10 -3 -2 10 3 -2 10 -3 -2 -10 3 2 -10 3 1 10 3 -1 10 -3 -1 10 3 -1 10 -3 0 10 3 0 -10 3 0 10 3 0 10 3 1 10 3 1 -10 3 -1 10 3 2 -10 3 -2 10 3 2 10 -3 2 10 -3 3 -10 3 -3 10 3 3 10 3 3 10 -3 4 -10 3 -4 10 3 4 10 3 4 -10 3 -5 10 3 5 10 -3 5 10 -3 6 10 3 6 -10 3 -6 10 3 7 10 -3 7 10 3 8 10 -3 8 10 -4 -10 10 -4 -9 10 -4 -8 10 -4 -8 10 -4 -7 10 -4 -7 10 -4 -6 10 -4 -6 10 -4 -5 -10 4 4 10 4 -4 10 -4 -4 10 4 -4 -10 4 3 10 4 -3 10 4 -3 10 -4 -3 -10 4 2 10 -4 -2 10 4 -2 10 4 -2 10 4 -1 -10 4 1 10 4 -1 10 -4 -1 -10 4 0 10 4 0 10 4 0 10 4 1 -10 4 -1 10 4 1 10 4 2 10 4 2 -10 4 -2 10 4 3 10 4 3 -10 4 -3 10 -4 3 10 -4 4 10 4 4 -10 4 -4 10 4 4 10 4 5 10 4 5 -10 4 -5 10 -4 5 10 -4 6 -10 4 -6 10 4 6 10 4 7 10 -4 7 10 4 8 10 -4 8 10 -5 -10 10 -5 -9 10 -5 -8 10 -5 -7 10 -5 -7 10 -5 -6 10 -5 -6 10 -5 -5 10 5 -5 -10 5 4 10 -5 -4 10 5 -4 -10 5 3 10 5 -3 10 -5 -3 10 5 -3 10 5 -2 10 5 -2 10 -5 -2 -10 5 2 10 5 -1 -10 5 1 10 5 -1 10 -5 -1 10 5 0 10 5 0 -10 5 0 -10 5 -1 10 5 1 10 5 1 10 5 2 10 5 2 -10 5 -2 -10 5 -3 10 5 3 10 5 3 10 5 4 -10 5 -4 -10 5 -4 10 -5 4 -10 5 -5 10 5 5 10 -5 5 10 5 5 10 -5 6 10 5 6 -10 5 -6 10 5 7 10 -5 7 10 -5 8 10 -6 -9 10 -6 -8 10 -6 -7 10 -6 -7 10 -6 -6 10 -6 -6 10 -6 -5 10 6 -5 -10 6 4 10 6 -4 10 -6 -4 -10 6 3 10 6 -3 10 -6 -3 10 -6 -2 -10 6 2 10 6 -2 10 6 -2 -10 6 1 10 6 -1 10 -6 -1 10 6 -1 10 6 0 10 6 0 -10 6 0 10 -6 0 10 6 1 10 6 1 -10 6 -1 10 -6 1 -10 6 -2 10 6 2 10 6 2 10 6 3 -10 6 -3 10 6 3 10 6 4 10 6 4 -10 6 -4 -10 6 -5 10 6 5 10 6 5 10 -6 5 -10 6 -6 10 -6 6 10 6 6 10 -6 7 10 6 7 10 -7 -9 10 -7 -8 10 -7 -7 10 -7 -7 10 -7 -6 10 -7 -6 10 -7 -5 10 -7 -5 10 7 -5 10 -7 -4 10 -7 -4 10 7 -4 10 -7 -3 10 7 -3 -10 7 3 10 -7 -2 10 7 -2 10 7 -2 -10 7 2 10 -7 -1 10 7 -1 10 7 -1 -10 7 1 10 -7 0 10 7 0 10 7 0 -10 7 0 10 -7 1 10 7 1 10 7 1 -10 7 -1 10 -7 2 10 7 2 10 7 2 -10 7 -2 10 7 3 10 7 3 -10 7 -3 10 7 4 -10 7 -4 10 7 5 10 7 5 -10 7 -5 -10 7 -6 10 7 6 10 -7 6 10 -7 7 10 -8 -9 10 -8 -8 10 -8 -7 10 -8 -6 10 -8 -6 10 -8 -5 10 8 -5 10 -8 -5 10 -8 -4 10 8 -4 10 -8 -4 -10 8 3 10 8 -3 10 8 -3 -10 8 2 10 8 -2 10 8 -2 10 -8 -1 -10 8 1 10 8 -1 10 8 -1 10 -8 0 -10 8 0 10 8 0 10 8 0 10 8 1 10 8 1 -10 8 -1 10 8 2 10 8 2 -10 8 -2 10 8 3 10 8 3 -10 8 -3 10 8 4 10 8 4 -10 8 -4 10 8 5 -10 8 -5 10 8 6 -10 8 -6 10 -9 -8 10 -9 -7 10 -9 -6 10 9 -5 10 -9 -5 10 -9 -4 10 9 -4 10 -9 -4 10 9 -3 10 -9 -3 10 9 -3 10 -9 -3 -10 9 3 10 9 -2 -10 9 2 10 -9 -2 10 9 -2 10 -9 -2 -10 9 1 10 9 -1 10 9 -1 10 -9 -1 -10 9 0 10 9 0 10 9 0 -10 9 -1 10 9 1 10 9 1 10 9 2 10 9 2 -10 9 -2 -10 9 -3 10 9 3 10 9 3 10 9 4 -10 9 -4 10 9 5 -10 9 -5 -10 9 -6 10 -10 -7 10 -10 -6 10 -10 -5 10 10 -5 10 -10 -4 10 10 -4 10 10 -3 10 10 -3 10 10 -2 10 10 -2 -10 10 2 10 10 -1 10 10 -1 -10 10 1 10 10 0 10 10 0 -10 10 0 10 10 1 10 10 1 -10 10 -1 10 10 2 -10 10 -2 10 10 2 -10 10 -3 10 10 3 10 10 4 -10 10 -4 -10 10 -5 10 11 -4 10 11 -3 10 11 -3 -10 11 2 10 11 -2 10 11 -2 -10 11 1 10 11 -1 10 11 -1 -10 11 0 10 11 0 10 11 0 -10 11 -1 10 11 1 10 11 1 10 11 2 -10 11 -2 -10 11 -3 10 11 3 -10 11 -4 -10 11 -5 10 12 -3 10 12 -2 10 12 -1 10 12 0 -10 12 0 10 12 1 -10 12 -1 10 12 2 -10 12 -2 -10 12 -3 11 0 -6 11 0 -5 11 0 -2 11 0 -1 11 0 0 11 0 4 11 -1 -6 11 1 -5 11 -1 -5 11 -1 -2 11 1 -1 11 -1 -1 11 1 0 11 1 0 11 -1 0 11 -1 1 11 1 3 11 -1 4 11 1 4 11 -2 -6 11 -2 -5 11 -2 -4 11 2 -4 11 -2 -2 11 2 -2 11 2 -1 11 -2 -1 11 2 0 11 -2 0 11 2 1 11 2 2 -11 2 -2 11 2 3 11 2 4 11 -3 -6 11 -3 -5 11 3 -4 11 -3 -4 11 3 -2 11 3 -1 11 -3 -1 -11 3 0 11 3 0 -11 3 -1 11 3 1 11 3 2 -11 3 -2 11 3 3 -11 3 -3 11 3 4 11 -4 -6 11 -4 -5 11 -4 -4 11 4 -2 11 4 -1 -11 4 0 11 4 0 11 4 1 -11 4 -1 11 4 1 11 4 2 -11 4 -2 11 4 2 11 4 3 -11 4 -3 11 4 4 -11 4 -4 11 -5 -6 11 -5 -5 11 -5 -4 11 -5 -3 11 5 -2 -11 5 1 11 5 -1 -11 5 0 11 5 0 11 5 1 -11 5 -1 11 5 1 11 5 2 -11 5 -2 11 5 3 -11 5 -3 -11 5 -4 11 -6 -5 11 -6 -4 11 -6 -3 11 -6 -2 -11 6 1 -11 6 0 11 6 1 -11 6 -1 11 6 2 -11 6 -2 -11 6 -3 11 -7 -4 11 -7 -3 11 -7 -2 11 -7 -1 -11 7 0 -11 7 -1 -11 7 -2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C6 S1 C1 . . 97.29(8) ? C4 S2 C5 . . 92.08(9) ? C11 N1 C1 . . 120.42(14) ? C11 N1 C12 . . 120.95(14) ? C12 N1 C1 . . 118.21(13) ? C7 N2 C6 . . 116.96(18) ? S1 C1 H1 . . 106.6 ? N1 C1 S1 . . 111.23(11) ? N1 C1 H1 . . 106.6 ? N1 C1 C2 . . 113.43(13) ? C2 C1 S1 . . 111.94(11) ? C2 C1 H1 . . 106.6 ? C3 C2 C1 . . 122.58(15) ? C5 C2 C1 . . 125.90(15) ? C5 C2 C3 . . 111.43(16) ? C2 C3 H3 . . 123.6 ? C4 C3 C2 . . 112.82(16) ? C4 C3 H3 . . 123.6 ? S2 C4 H4 . . 124.2 ? C3 C4 S2 . . 111.69(14) ? C3 C4 H4 . . 124.2 ? S2 C5 H5 . . 124.0 ? C2 C5 S2 . . 111.97(13) ? C2 C5 H5 . . 124.0 ? N2 C6 S1 . . 114.80(13) ? N2 C6 C10 . . 123.72(16) ? C10 C6 S1 . . 121.44(13) ? N2 C7 H7 . . 118.0 ? N2 C7 C8 . . 124.0(2) ? C8 C7 H7 . . 118.0 ? C7 C8 H8 . . 120.8 ? C9 C8 C7 . . 118.4(2) ? C9 C8 H8 . . 120.8 ? C8 C9 H9 . . 120.1 ? C8 C9 C10 . . 119.81(19) ? C10 C9 H9 . . 120.1 ? C6 C10 C11 . . 124.67(16) ? C9 C10 C6 . . 116.99(17) ? C9 C10 C11 . . 117.97(16) ? O1 C11 N1 . . 121.69(17) ? O1 C11 C10 . . 120.39(16) ? N1 C11 C10 . . 117.86(14) ? C13 C12 N1 . . 120.53(15) ? C13 C12 C17 . . 120.02(17) ? C17 C12 N1 . . 119.39(16) ? C12 C13 H13 . . 120.0 ? C12 C13 C14 . . 119.98(19) ? C14 C13 H13 . . 120.0 ? C13 C14 H14 . . 119.9 ? C15 C14 C13 . . 120.2(2) ? C15 C14 H14 . . 119.9 ? C14 C15 H15 . . 120.0 ? C14 C15 C16 . . 119.9(2) ? C16 C15 H15 . . 120.0 ? C15 C16 H16 . . 119.6 ? C15 C16 C17 . . 120.7(2) ? C17 C16 H16 . . 119.6 ? C12 C17 H17 . . 120.4 ? C16 C17 C12 . . 119.1(2) ? C16 C17 H17 . . 120.4 ? C23 S3 C18 . . 96.82(8) ? C21B S4B C22B . . 91.5(3) ? C28 N3 C18 . . 121.34(14) ? C28 N3 C29 . . 120.23(14) ? C29 N3 C18 . . 118.28(13) ? C24 N4 C23 . . 116.76(19) ? S3 C18 H18 . . 106.9 ? N3 C18 S3 . . 111.41(12) ? N3 C18 H18 . . 106.9 ? N3 C18 C19 . . 113.34(15) ? C19 C18 S3 . . 111.11(12) ? C19 C18 H18 . . 106.9 ? C20B C19 C18 . . 122.9(3) ? C22B C19 C18 . . 125.1(2) ? C22B C19 C20B . . 112.0(3) ? C20A C19 C18 . . 133.9(13) ? C22A C19 C18 . . 117.8(14) ? C22A C19 C20A . . 108.2(19) ? C19 C20B H20B . . 124.6 ? C21B C20B C19 . . 110.8(6) ? C21B C20B H20B . . 124.6 ? S4B C21B H21B . . 123.0 ? C20B C21B S4B . . 114.0(6) ? C20B C21B H21B . . 123.0 ? S4B C22B H22B . . 124.2 ? C19 C22B S4B . . 111.6(3) ? C19 C22B H22B . . 124.2 ? N4 C23 S3 . . 114.50(15) ? N4 C23 C27 . . 124.00(18) ? C27 C23 S3 . . 121.48(14) ? N4 C24 H24 . . 117.9 ? N4 C24 C25 . . 124.3(2) ? C25 C24 H24 . . 117.9 ? C24 C25 H25 . . 120.9 ? C24 C25 C26 . . 118.1(2) ? C26 C25 H25 . . 120.9 ? C25 C26 H26 . . 120.1 ? C25 C26 C27 . . 119.7(2) ? C27 C26 H26 . . 120.1 ? C23 C27 C28 . . 124.25(16) ? C26 C27 C23 . . 117.02(17) ? C26 C27 C28 . . 118.36(17) ? O2 C28 N3 . . 122.19(17) ? O2 C28 C27 . . 120.31(16) ? N3 C28 C27 . . 117.47(15) ? C30 C29 N3 . . 120.11(15) ? C30 C29 C34 . . 119.85(17) ? C34 C29 N3 . . 119.98(16) ? C29 C30 H30 . . 120.2 ? C29 C30 C31 . . 119.59(18) ? C31 C30 H30 . . 120.2 ? C30 C31 H31 . . 119.7 ? C32 C31 C30 . . 120.7(2) ? C32 C31 H31 . . 119.7 ? C31 C32 H32 . . 120.2 ? C33 C32 C31 . . 119.6(2) ? C33 C32 H32 . . 120.2 ? C32 C33 H33 . . 119.7 ? C32 C33 C34 . . 120.6(2) ? C34 C33 H33 . . 119.7 ? C29 C34 C33 . . 119.65(19) ? C29 C34 H34 . . 120.2 ? C33 C34 H34 . . 120.2 ? C19 C20A H20A . . 123.0 ? C21A C20A C19 . . 114(2) ? C21A C20A H20A . . 123.0 ? C20A C21A H21A . . 124.8 ? C20A C21A S4A . . 110(2) ? S4A C21A H21A . . 124.8 ? C22A S4A C21A . . 90.2(16) ? C19 C22A S4A . . 115(2) ? C19 C22A H22A . . 122.7 ? S4A C22A H22A . . 122.7 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 . 1.8280(17) ? S1 C6 . 1.7524(18) ? S2 C4 . 1.690(2) ? S2 C5 . 1.7086(18) ? O1 C11 . 1.225(2) ? N1 C1 . 1.461(2) ? N1 C11 . 1.369(2) ? N1 C12 . 1.440(2) ? N2 C6 . 1.339(2) ? N2 C7 . 1.329(3) ? C1 H1 . 0.9800 ? C1 C2 . 1.506(2) ? C2 C3 . 1.422(2) ? C2 C5 . 1.359(2) ? C3 H3 . 0.9300 ? C3 C4 . 1.361(3) ? C4 H4 . 0.9300 ? C5 H5 . 0.9300 ? C6 C10 . 1.395(2) ? C7 H7 . 0.9300 ? C7 C8 . 1.376(3) ? C8 H8 . 0.9300 ? C8 C9 . 1.369(3) ? C9 H9 . 0.9300 ? C9 C10 . 1.393(3) ? C10 C11 . 1.490(2) ? C12 C13 . 1.377(3) ? C12 C17 . 1.389(2) ? C13 H13 . 0.9300 ? C13 C14 . 1.385(3) ? C14 H14 . 0.9300 ? C14 C15 . 1.370(3) ? C15 H15 . 0.9300 ? C15 C16 . 1.374(3) ? C16 H16 . 0.9300 ? C16 C17 . 1.384(3) ? C17 H17 . 0.9300 ? S3 C18 . 1.8226(19) ? S3 C23 . 1.7498(19) ? S4B C21B . 1.655(9) ? S4B C22B . 1.726(4) ? O2 C28 . 1.224(2) ? N3 C18 . 1.463(2) ? N3 C28 . 1.369(2) ? N3 C29 . 1.439(2) ? N4 C23 . 1.337(2) ? N4 C24 . 1.333(3) ? C18 H18 . 0.9800 ? C18 C19 . 1.509(2) ? C19 C20B . 1.433(5) ? C19 C22B . 1.350(5) ? C19 C20A . 1.46(3) ? C19 C22A . 1.31(3) ? C20B H20B . 0.9300 ? C20B C21B . 1.362(10) ? C21B H21B . 0.9300 ? C22B H22B . 0.9300 ? C23 C27 . 1.398(2) ? C24 H24 . 0.9300 ? C24 C25 . 1.372(3) ? C25 H25 . 0.9300 ? C25 C26 . 1.383(3) ? C26 H26 . 0.9300 ? C26 C27 . 1.387(2) ? C27 C28 . 1.492(2) ? C29 C30 . 1.377(2) ? C29 C34 . 1.382(2) ? C30 H30 . 0.9300 ? C30 C31 . 1.384(3) ? C31 H31 . 0.9300 ? C31 C32 . 1.373(3) ? C32 H32 . 0.9300 ? C32 C33 . 1.365(3) ? C33 H33 . 0.9300 ? C33 C34 . 1.385(3) ? C34 H34 . 0.9300 ? C20A H20A . 0.9300 ? C20A C21A . 1.32(3) ? C21A H21A . 0.9300 ? C21A S4A . 1.703(17) ? S4A C22A . 1.69(3) ? C22A H22A . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C4 H4 O1 1_455 0.93 2.26 3.168(2) 164.5 yes C18 H18 N2 3_666 0.98 2.53 3.494(2) 167.1 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1 C1 C2 C3 . . . . -51.29(19) ? S1 C1 C2 C5 . . . . 132.55(16) ? S1 C6 C10 C9 . . . . -179.84(14) ? S1 C6 C10 C11 . . . . -7.0(2) ? N1 C1 C2 C3 . . . . -178.17(15) ? N1 C1 C2 C5 . . . . 5.7(2) ? N1 C12 C13 C14 . . . . -176.64(17) ? N1 C12 C17 C16 . . . . 176.71(17) ? N2 C6 C10 C9 . . . . -2.3(3) ? N2 C6 C10 C11 . . . . 170.58(17) ? N2 C7 C8 C9 . . . . -2.3(4) ? C1 S1 C6 N2 . . . . 158.55(14) ? C1 S1 C6 C10 . . . . -23.70(16) ? C1 N1 C11 O1 . . . . -161.38(17) ? C1 N1 C11 C10 . . . . 21.7(2) ? C1 N1 C12 C13 . . . . 41.6(2) ? C1 N1 C12 C17 . . . . -135.66(17) ? C1 C2 C3 C4 . . . . -177.30(16) ? C1 C2 C5 S2 . . . . 176.65(13) ? C2 C3 C4 S2 . . . . 0.9(2) ? C3 C2 C5 S2 . . . . 0.1(2) ? C4 S2 C5 C2 . . . . 0.31(15) ? C5 S2 C4 C3 . . . . -0.68(16) ? C5 C2 C3 C4 . . . . -0.6(2) ? C6 S1 C1 N1 . . . . 52.23(13) ? C6 S1 C1 C2 . . . . -75.83(12) ? C6 N2 C7 C8 . . . . 1.6(3) ? C6 C10 C11 O1 . . . . -163.02(18) ? C6 C10 C11 N1 . . . . 14.0(3) ? C7 N2 C6 S1 . . . . 178.47(15) ? C7 N2 C6 C10 . . . . 0.8(3) ? C7 C8 C9 C10 . . . . 0.6(3) ? C8 C9 C10 C6 . . . . 1.5(3) ? C8 C9 C10 C11 . . . . -171.83(19) ? C9 C10 C11 O1 . . . . 9.8(3) ? C9 C10 C11 N1 . . . . -173.22(17) ? C11 N1 C1 S1 . . . . -57.40(18) ? C11 N1 C1 C2 . . . . 69.8(2) ? C11 N1 C12 C13 . . . . -130.96(18) ? C11 N1 C12 C17 . . . . 51.8(2) ? C12 N1 C1 S1 . . . . 129.98(13) ? C12 N1 C1 C2 . . . . -102.77(17) ? C12 N1 C11 O1 . . . . 11.0(3) ? C12 N1 C11 C10 . . . . -165.93(15) ? C12 C13 C14 C15 . . . . -0.5(3) ? C13 C12 C17 C16 . . . . -0.6(3) ? C13 C14 C15 C16 . . . . 0.4(3) ? C14 C15 C16 C17 . . . . -0.3(3) ? C15 C16 C17 C12 . . . . 0.4(3) ? C17 C12 C13 C14 . . . . 0.6(3) ? S3 C18 C19 C20B . . . . 53.2(5) ? S3 C18 C19 C22B . . . . -127.2(5) ? S3 C18 C19 C20A . . . . -124(4) ? S3 C18 C19 C22A . . . . 62(3) ? S3 C23 C27 C26 . . . . -179.89(13) ? S3 C23 C27 C28 . . . . 7.2(2) ? N3 C18 C19 C20B . . . . 179.5(5) ? N3 C18 C19 C22B . . . . -0.8(5) ? N3 C18 C19 C20A . . . . 2(4) ? N3 C18 C19 C22A . . . . -172(3) ? N3 C29 C30 C31 . . . . -177.72(17) ? N3 C29 C34 C33 . . . . 177.01(18) ? N4 C23 C27 C26 . . . . 2.0(3) ? N4 C23 C27 C28 . . . . -170.91(17) ? N4 C24 C25 C26 . . . . 1.1(3) ? C18 S3 C23 N4 . . . . -155.97(14) ? C18 S3 C23 C27 . . . . 25.76(16) ? C18 N3 C28 O2 . . . . 166.06(17) ? C18 N3 C28 C27 . . . . -16.2(2) ? C18 N3 C29 C30 . . . . 131.40(18) ? C18 N3 C29 C34 . . . . -46.0(2) ? C18 C19 C20B C21B . . . . 178.6(6) ? C18 C19 C22B S4B . . . . -179.7(3) ? C18 C19 C20A C21A . . . . -173(3) ? C18 C19 C22A S4A . . . . -174(2) ? C19 C20B C21B S4B . . . . 1.7(11) ? C19 C20A C21A S4A . . . . -12(7) ? C20B C19 C22B S4B . . . . 0.0(8) ? C21B S4B C22B C19 . . . . 0.8(7) ? C22B S4B C21B C20B . . . . -1.5(9) ? C22B C19 C20B C21B . . . . -1.1(10) ? C23 S3 C18 N3 . . . . -53.18(13) ? C23 S3 C18 C19 . . . . 74.24(13) ? C23 N4 C24 C25 . . . . 0.2(3) ? C23 C27 C28 O2 . . . . 159.54(18) ? C23 C27 C28 N3 . . . . -18.3(3) ? C24 N4 C23 S3 . . . . 179.98(15) ? C24 N4 C23 C27 . . . . -1.8(3) ? C24 C25 C26 C27 . . . . -0.8(3) ? C25 C26 C27 C23 . . . . -0.6(3) ? C25 C26 C27 C28 . . . . 172.74(17) ? C26 C27 C28 O2 . . . . -13.3(3) ? C26 C27 C28 N3 . . . . 168.89(16) ? C28 N3 C18 S3 . . . . 54.8(2) ? C28 N3 C18 C19 . . . . -71.4(2) ? C28 N3 C29 C30 . . . . -53.0(2) ? C28 N3 C29 C34 . . . . 129.62(19) ? C29 N3 C18 S3 . . . . -129.72(14) ? C29 N3 C18 C19 . . . . 104.08(17) ? C29 N3 C28 O2 . . . . -9.4(3) ? C29 N3 C28 C27 . . . . 168.40(15) ? C29 C30 C31 C32 . . . . 0.6(3) ? C30 C29 C34 C33 . . . . -0.3(3) ? C30 C31 C32 C33 . . . . 0.0(3) ? C31 C32 C33 C34 . . . . -0.7(3) ? C32 C33 C34 C29 . . . . 0.9(3) ? C34 C29 C30 C31 . . . . -0.4(3) ? C20A C19 C22A S4A . . . . 10(6) ? C20A C21A S4A C22A . . . . 15(5) ? C21A S4A C22A C19 . . . . -15(5) ? C22A C19 C20A C21A . . . . 2(7) ?