#------------------------------------------------------------------------------ #$Date: 2024-12-14 02:35:54 +0200 (Sat, 14 Dec 2024) $ #$Revision: 296868 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249695.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_7249695 loop_ _publ_author_name 'Mutra, Mohana Reddy' 'Chandana, T. L.' 'Wang, Jeh-Jeng' _publ_section_title ; Atom-economical and workup-free multiparticipation of p‑TsOH in yne-ynamides skeletal reshuffle: Access to regiospecific, chemospecific, and stereospecific (E)‑alkenyl sulfonate/ketone-- tethered indoles ; _journal_name_full 'Green Chemistry' _journal_paper_doi 10.1039/D4GC05876C _journal_year 2024 _chemical_formula_moiety 'C36 H29 N O5 S2' _chemical_formula_sum 'C36 H29 N O5 S2' _chemical_formula_weight 619.72 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-04-10 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-08-13 deposited with the CCDC. 2024-12-13 downloaded from the CCDC. ; _cell_angle_alpha 87.3880(10) _cell_angle_beta 78.3450(10) _cell_angle_gamma 75.5430(10) _cell_formula_units_Z 2 _cell_length_a 10.0336(2) _cell_length_b 11.9429(2) _cell_length_c 13.2152(2) _cell_measurement_reflns_used 41023 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 27.0340 _cell_measurement_theta_min 1.7470 _cell_volume 1501.80(5) _computing_cell_refinement 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 130(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.938 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -14.00 100.00 0.50 5.04 -- 10.60 65.00-101.00 228 2 \w -79.00 35.00 0.50 5.04 -- 10.60 -65.00 123.00 228 3 \w -35.00 78.00 0.50 5.04 -- -10.90 65.00-101.00 226 4 \w -100.00 13.00 0.50 5.04 -- -10.90 -65.00 123.00 226 5 \w -79.00 41.00 0.50 5.04 -- 10.60 -57.00-180.00 240 6 \w -15.00 100.00 0.50 5.04 -- 10.60 77.00 150.00 230 7 \w -17.00 100.00 0.50 5.04 -- 10.60 82.00 90.00 234 8 \w -17.00 100.00 0.50 5.04 -- 10.60 82.00-150.00 234 9 \w -79.00 36.00 0.50 5.04 -- 10.60 -77.00-180.00 230 10 \w -17.00 100.00 0.50 5.04 -- 10.60 82.00 60.00 234 11 \w -15.00 100.00 0.50 5.04 -- 10.60 77.00 0.00 230 12 \w -17.00 100.00 0.50 5.04 -- 10.60 82.00 0.00 234 13 \w -17.00 100.00 0.50 5.04 -- 10.60 82.00 -90.00 234 14 \w -48.00 79.00 0.50 5.04 -- -10.90 37.00-150.00 254 15 \w -36.00 79.00 0.50 5.04 -- -10.90 77.00 -60.00 230 16 \w -100.00 17.00 0.50 5.04 -- -10.90 -82.00 60.00 234 17 \w -100.00 17.00 0.50 5.04 -- -10.90 -82.00-150.00 234 18 \w -36.00 79.00 0.50 5.04 -- -10.90 77.00 30.00 230 19 \w -79.00 -51.00 0.50 5.04 -- 10.60 -82.00 120.00 56 20 \w -79.00 38.00 0.50 5.04 -- 10.60 -82.00 60.00 234 21 \w -79.00 38.00 0.50 5.04 -- 10.60 -82.00 90.00 234 22 \w -38.00 79.00 0.50 5.04 -- -10.90 82.00 -90.00 234 23 \w -38.00 79.00 0.50 5.04 -- -10.90 82.00 -30.00 234 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Pro II AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0139261000 _diffrn_orient_matrix_UB_12 -0.0388178000 _diffrn_orient_matrix_UB_13 0.0407089000 _diffrn_orient_matrix_UB_21 0.0701810000 _diffrn_orient_matrix_UB_22 -0.0100534000 _diffrn_orient_matrix_UB_23 0.0071943000 _diffrn_orient_matrix_UB_31 -0.0206305000 _diffrn_orient_matrix_UB_32 0.0464105000 _diffrn_orient_matrix_UB_33 0.0359790000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_unetI/netI 0.0277 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.938 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 66920 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.938 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.346 _diffrn_reflns_theta_min 1.573 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.223 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.81547 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.370 _exptl_crystal_description block _exptl_crystal_F_000 648 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.410 _refine_diff_density_min -0.586 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 399 _refine_ls_number_reflns 6361 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0369 _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^)+(0.0464P)^2^+0.5647P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.1010 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5508 _reflns_number_total 6361 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4gc05876c2.cif _cod_data_source_block k11301-jjw-a_auto _cod_database_code 7249695 _shelx_shelxl_version_number 2018/3 _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_max 0.957 _shelx_estimated_absorpt_t_min 0.896 _reflns_odcompleteness_completeness 99.56 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C10(H10), C7(H7), C4(H4), C31(H31), C5(H5), C14(H14), C16(H16), C6(H6), C18(H18), C13(H13), C24(H24), C28(H28), C27(H27), C11(H11), C12(H12), C25(H25), C32(H32), C35(H35), C22(H22), C34(H34), C19(H19), C20(H20), C21(H21) 2.b Idealised Me refined as rotating group: C29(H29A,H29B,H29C), C36(H36A,H36B,H36C) ; _shelx_res_file ; TITL k11301-jjw-a_auto_a.res in P-1 k11301-jjw-a_auto.res created by SHELXL-2018/3 at 15:37:08 on 10-Apr-2024 REM Old TITL REM SHELXT solution in P-1: R1 0.386, Rweak 0.031, Alpha 0.032 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C37 N O5 Cl CELL 0.71073 10.0336 11.9429 13.2152 87.388 78.345 75.543 ZERR 2 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O S UNIT 72 58 2 10 4 L.S. 4 PLAN 5 SIZE 0.5 0.3 0.2 TEMP -143(2) CONF BOND list 4 fmap 2 acta MORE -1 BOND $H OMIT -4 1 0 OMIT 0 5 2 OMIT 0 10 10 OMIT 2 15 2 OMIT 4 2 1 REM REM REM WGHT 0.046400 0.564700 FVAR 0.46325 S2 5 0.452850 0.274910 1.019611 11.00000 0.02823 0.02969 = 0.02457 -0.00134 -0.00999 -0.00709 S1 5 0.235743 0.083969 0.614481 11.00000 0.02400 0.02344 = 0.02229 -0.00236 -0.00480 -0.00911 O1 4 0.364622 -0.000464 0.586336 11.00000 0.03047 0.02426 = 0.02731 -0.00445 -0.00581 -0.00383 O3 4 0.491933 0.272430 0.896743 11.00000 0.02579 0.03008 = 0.02421 -0.00169 -0.00855 -0.00606 O2 4 0.105210 0.051891 0.627341 11.00000 0.03041 0.03677 = 0.03143 -0.00439 -0.00575 -0.01876 O4 4 0.415265 0.391462 1.056097 11.00000 0.03886 0.03188 = 0.03032 -0.00656 -0.00890 -0.01189 O5 4 0.570986 0.195087 1.047632 11.00000 0.03307 0.03947 = 0.03691 0.00104 -0.01742 -0.00479 N1 3 0.236694 0.139936 0.730184 11.00000 0.02119 0.02208 = 0.02078 -0.00293 -0.00309 -0.00670 C1 1 0.355315 0.180488 0.743920 11.00000 0.02248 0.02392 = 0.01921 0.00189 -0.00601 -0.00917 C9 1 0.501391 0.113679 0.712581 11.00000 0.02300 0.02844 = 0.01783 -0.00221 -0.00564 -0.00762 C8 1 0.114055 0.221707 0.780508 11.00000 0.02258 0.02334 = 0.01962 0.00192 -0.00350 -0.00554 C2 1 0.308532 0.281422 0.798553 11.00000 0.02503 0.02372 = 0.01936 0.00128 -0.00611 -0.00820 C15 1 0.397072 0.344226 0.838281 11.00000 0.02385 0.02758 = 0.02083 -0.00120 -0.00691 -0.00656 C3 1 0.156615 0.309328 0.823004 11.00000 0.02533 0.02363 = 0.01913 0.00156 -0.00517 -0.00672 C10 1 0.541839 -0.004042 0.735323 11.00000 0.02756 0.02928 = 0.02337 0.00027 -0.00811 -0.00711 AFIX 43 H10 2 0.473067 -0.043647 0.766880 11.00000 -1.20000 AFIX 0 C7 1 -0.026378 0.218325 0.796254 11.00000 0.02448 0.03029 = 0.02915 0.00166 -0.00608 -0.00949 AFIX 43 H7 2 -0.054380 0.159363 0.766153 11.00000 -1.20000 AFIX 0 C17 1 0.343805 0.539391 0.753138 11.00000 0.02851 0.02890 = 0.02636 0.00088 -0.00524 -0.01132 C30 1 0.232731 0.202414 0.530740 11.00000 0.02530 0.02596 = 0.01942 -0.00250 -0.00441 -0.00545 C4 1 0.055927 0.396150 0.883511 11.00000 0.03088 0.02705 = 0.02490 -0.00200 -0.00622 -0.00443 AFIX 43 H4 2 0.082685 0.456754 0.912172 11.00000 -1.20000 AFIX 0 C31 1 0.357883 0.232413 0.488514 11.00000 0.02520 0.03419 = 0.02561 0.00127 -0.00411 -0.00627 AFIX 43 H31 2 0.444463 0.188229 0.503400 11.00000 -1.20000 AFIX 0 C23 1 0.304961 0.218418 1.048260 11.00000 0.02878 0.02867 = 0.02430 0.00268 -0.00914 -0.00787 C5 1 -0.083154 0.391784 0.900633 11.00000 0.02931 0.02929 = 0.02649 -0.00150 -0.00299 0.00134 AFIX 43 H5 2 -0.152359 0.449389 0.942497 11.00000 -1.20000 AFIX 0 C14 1 0.604760 0.170048 0.666166 11.00000 0.02792 0.03554 = 0.02477 0.00005 -0.00508 -0.01243 AFIX 43 H14 2 0.578887 0.249892 0.650008 11.00000 -1.20000 AFIX 0 C16 1 0.405669 0.453154 0.824443 11.00000 0.03073 0.03162 = 0.02447 -0.00176 -0.00823 -0.01294 AFIX 43 H16 2 0.458976 0.478890 0.866236 11.00000 -1.20000 AFIX 0 C6 1 -0.123544 0.304253 0.857486 11.00000 0.02220 0.03473 = 0.03325 0.00524 -0.00399 -0.00434 AFIX 43 H6 2 -0.219966 0.303534 0.870389 11.00000 -1.20000 AFIX 0 C26 1 0.074950 0.124052 1.098878 11.00000 0.03607 0.03435 = 0.02931 0.00603 -0.00962 -0.01269 C18 1 0.338288 0.654958 0.769658 11.00000 0.03748 0.03129 = 0.03261 -0.00177 -0.00705 -0.01150 AFIX 43 H18 2 0.364597 0.676053 0.829863 11.00000 -1.20000 AFIX 0 C13 1 0.744235 0.110206 0.643715 11.00000 0.02576 0.05445 = 0.02782 -0.00179 -0.00376 -0.01604 AFIX 43 H13 2 0.813682 0.149309 0.612513 11.00000 -1.20000 AFIX 0 C24 1 0.180950 0.283286 1.105478 11.00000 0.03510 0.02630 = 0.03212 0.00174 -0.00666 -0.00635 AFIX 43 H24 2 0.174740 0.359345 1.127533 11.00000 -1.20000 AFIX 0 C28 1 0.316953 0.106789 1.015833 11.00000 0.03129 0.03043 = 0.03063 -0.00136 -0.00915 -0.00565 AFIX 43 H28 2 0.402579 0.063348 0.976150 11.00000 -1.20000 AFIX 0 C27 1 0.201638 0.060127 1.042503 11.00000 0.04013 0.02669 = 0.03648 0.00085 -0.01222 -0.00987 AFIX 43 H27 2 0.208990 -0.016757 1.022031 11.00000 -1.20000 AFIX 0 C11 1 0.682002 -0.062913 0.711892 11.00000 0.03429 0.03382 = 0.02878 -0.00363 -0.01264 0.00055 AFIX 43 H11 2 0.708794 -0.142928 0.727209 11.00000 -1.20000 AFIX 0 C33 1 0.229240 0.391333 0.399333 11.00000 0.04883 0.03176 = 0.02258 0.00112 -0.00589 -0.00318 C12 1 0.783481 -0.006106 0.666304 11.00000 0.02240 0.05337 = 0.02925 -0.00844 -0.00832 -0.00031 AFIX 43 H12 2 0.879502 -0.046875 0.650661 11.00000 -1.20000 AFIX 0 C25 1 0.065854 0.235754 1.130189 11.00000 0.03287 0.03298 = 0.03333 0.00285 -0.00360 -0.00640 AFIX 43 H25 2 -0.020081 0.279910 1.168890 11.00000 -1.20000 AFIX 0 C32 1 0.353965 0.327386 0.424706 11.00000 0.03642 0.03872 = 0.02777 0.00527 -0.00218 -0.01179 AFIX 43 H32 2 0.438644 0.349621 0.397434 11.00000 -1.20000 AFIX 0 C35 1 0.106871 0.265708 0.507551 11.00000 0.02515 0.04256 = 0.04019 0.00478 -0.00796 -0.00536 AFIX 43 H35 2 0.021536 0.245467 0.536879 11.00000 -1.20000 AFIX 0 C22 1 0.303624 0.511812 0.664138 11.00000 0.05158 0.03653 = 0.03287 0.00492 -0.01707 -0.01946 AFIX 43 H22 2 0.305833 0.433798 0.650841 11.00000 -1.20000 AFIX 0 C34 1 0.106817 0.358644 0.441266 11.00000 0.03667 0.04351 = 0.04284 0.00758 -0.01307 0.00324 AFIX 43 H34 2 0.020802 0.400997 0.424134 11.00000 -1.20000 AFIX 0 C19 1 0.295181 0.739605 0.699968 11.00000 0.04288 0.02859 = 0.04551 0.00375 -0.00473 -0.00864 AFIX 43 H19 2 0.292744 0.817843 0.712561 11.00000 -1.20000 AFIX 0 C20 1 0.255830 0.711146 0.612552 11.00000 0.04239 0.04266 = 0.04136 0.01482 -0.01177 -0.01144 AFIX 43 H20 2 0.225778 0.769277 0.564860 11.00000 -1.20000 AFIX 0 C21 1 0.260580 0.597309 0.595109 11.00000 0.05726 0.05148 = 0.03403 0.00846 -0.02113 -0.02254 AFIX 43 H21 2 0.233889 0.577128 0.534733 11.00000 -1.20000 AFIX 0 C29 1 -0.050417 0.072778 1.127261 11.00000 0.04383 0.04311 = 0.04042 0.00210 -0.00442 -0.01955 AFIX 137 H29A 2 -0.028626 -0.003178 1.094172 11.00000 -1.50000 H29B 2 -0.130838 0.123966 1.103636 11.00000 -1.50000 H29C 2 -0.073314 0.064202 1.202433 11.00000 -1.50000 AFIX 0 C36 1 0.228605 0.492228 0.326392 11.00000 0.07761 0.04102 = 0.03285 0.00930 -0.00968 -0.00521 AFIX 137 H36A 2 0.273943 0.546290 0.351445 11.00000 -1.50000 H36B 2 0.131530 0.531794 0.322914 11.00000 -1.50000 H36C 2 0.279929 0.464170 0.257416 11.00000 -1.50000 AFIX 0 HKLF 4 REM k11301-jjw-a_auto_a.res in P-1 REM wR2 = 0.1010, GooF = S = 1.095, Restrained GooF = 1.095 for all data REM R1 = 0.0369 for 5508 Fo > 4sig(Fo) and 0.0439 for all 6361 data REM 399 parameters refined using 0 restraints END WGHT 0.0464 0.5647 REM Highest difference peak 0.410, deepest hole -0.586, 1-sigma level 0.049 Q1 1 0.3783 0.2362 1.0302 11.00000 0.05 0.41 Q2 1 0.1767 0.0357 0.6180 11.00000 0.05 0.29 Q3 1 0.2248 0.1540 0.5680 11.00000 0.05 0.27 Q4 1 0.1303 0.2583 0.8121 11.00000 0.05 0.27 Q5 1 0.5114 0.0532 0.7048 11.00000 0.05 0.27 ; _shelx_res_checksum 10700 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.233 _oxdiff_exptl_absorpt_empirical_full_min 0.654 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S2 S 0.45285(4) 0.27491(3) 1.01961(3) 0.02676(11) Uani 1 1 d . . . . . S1 S 0.23574(4) 0.08397(3) 0.61448(3) 0.02254(10) Uani 1 1 d . . . . . O1 O 0.36462(11) -0.00046(9) 0.58634(8) 0.0277(2) Uani 1 1 d . . . . . O3 O 0.49193(11) 0.27243(9) 0.89674(8) 0.0263(2) Uani 1 1 d . . . . . O2 O 0.10521(11) 0.05189(10) 0.62734(9) 0.0309(3) Uani 1 1 d . . . . . O4 O 0.41526(12) 0.39146(10) 1.05610(9) 0.0326(3) Uani 1 1 d . . . . . O5 O 0.57099(12) 0.19509(10) 1.04763(9) 0.0357(3) Uani 1 1 d . . . . . N1 N 0.23669(12) 0.13994(10) 0.73018(9) 0.0212(3) Uani 1 1 d . . . . . C1 C 0.35532(15) 0.18049(12) 0.74392(11) 0.0210(3) Uani 1 1 d . . . . . C9 C 0.50139(15) 0.11368(13) 0.71258(11) 0.0225(3) Uani 1 1 d . . . . . C8 C 0.11406(15) 0.22171(12) 0.78051(11) 0.0220(3) Uani 1 1 d . . . . . C2 C 0.30853(15) 0.28142(12) 0.79855(11) 0.0221(3) Uani 1 1 d . . . . . C15 C 0.39707(15) 0.34423(13) 0.83828(11) 0.0236(3) Uani 1 1 d . . . . . C3 C 0.15661(15) 0.30933(12) 0.82300(11) 0.0225(3) Uani 1 1 d . . . . . C10 C 0.54184(16) -0.00404(13) 0.73532(12) 0.0263(3) Uani 1 1 d . . . . . H10 H 0.473067 -0.043647 0.766880 0.032 Uiso 1 1 calc R U . . . C7 C -0.02638(16) 0.21832(14) 0.79625(12) 0.0274(3) Uani 1 1 d . . . . . H7 H -0.054380 0.159363 0.766153 0.033 Uiso 1 1 calc R U . . . C17 C 0.34381(16) 0.53939(13) 0.75314(12) 0.0272(3) Uani 1 1 d . . . . . C30 C 0.23273(15) 0.20241(13) 0.53074(11) 0.0236(3) Uani 1 1 d . . . . . C4 C 0.05593(16) 0.39615(13) 0.88351(12) 0.0279(3) Uani 1 1 d . . . . . H4 H 0.082685 0.456754 0.912172 0.034 Uiso 1 1 calc R U . . . C31 C 0.35788(16) 0.23241(14) 0.48851(12) 0.0287(3) Uani 1 1 d . . . . . H31 H 0.444463 0.188229 0.503400 0.034 Uiso 1 1 calc R U . . . C23 C 0.30496(16) 0.21842(13) 1.04826(12) 0.0266(3) Uani 1 1 d . . . . . C5 C -0.08315(17) 0.39178(14) 0.90063(12) 0.0302(3) Uani 1 1 d . . . . . H5 H -0.152359 0.449389 0.942497 0.036 Uiso 1 1 calc R U . . . C14 C 0.60476(16) 0.17005(15) 0.66617(12) 0.0286(3) Uani 1 1 d . . . . . H14 H 0.578887 0.249892 0.650008 0.034 Uiso 1 1 calc R U . . . C16 C 0.40567(16) 0.45315(14) 0.82444(12) 0.0275(3) Uani 1 1 d . . . . . H16 H 0.458976 0.478890 0.866236 0.033 Uiso 1 1 calc R U . . . C6 C -0.12354(16) 0.30425(14) 0.85749(13) 0.0309(4) Uani 1 1 d . . . . . H6 H -0.219966 0.303534 0.870389 0.037 Uiso 1 1 calc R U . . . C26 C 0.07495(18) 0.12405(15) 1.09888(13) 0.0322(4) Uani 1 1 d . . . . . C18 C 0.33829(18) 0.65496(14) 0.76966(13) 0.0332(4) Uani 1 1 d . . . . . H18 H 0.364597 0.676053 0.829863 0.040 Uiso 1 1 calc R U . . . C13 C 0.74423(17) 0.11021(16) 0.64371(13) 0.0350(4) Uani 1 1 d . . . . . H13 H 0.813682 0.149309 0.612513 0.042 Uiso 1 1 calc R U . . . C24 C 0.18095(17) 0.28329(14) 1.10548(13) 0.0314(4) Uani 1 1 d . . . . . H24 H 0.174740 0.359345 1.127533 0.038 Uiso 1 1 calc R U . . . C28 C 0.31695(17) 0.10679(14) 1.01583(13) 0.0306(3) Uani 1 1 d . . . . . H28 H 0.402579 0.063348 0.976150 0.037 Uiso 1 1 calc R U . . . C27 C 0.20164(18) 0.06013(14) 1.04250(13) 0.0335(4) Uani 1 1 d . . . . . H27 H 0.208990 -0.016757 1.022031 0.040 Uiso 1 1 calc R U . . . C11 C 0.68200(17) -0.06291(15) 0.71189(13) 0.0329(4) Uani 1 1 d . . . . . H11 H 0.708794 -0.142928 0.727209 0.039 Uiso 1 1 calc R U . . . C33 C 0.2292(2) 0.39133(15) 0.39933(13) 0.0358(4) Uani 1 1 d . . . . . C12 C 0.78348(17) -0.00611(16) 0.66630(13) 0.0359(4) Uani 1 1 d . . . . . H12 H 0.879502 -0.046875 0.650661 0.043 Uiso 1 1 calc R U . . . C25 C 0.06585(18) 0.23575(15) 1.13019(13) 0.0339(4) Uani 1 1 d . . . . . H25 H -0.020081 0.279910 1.168890 0.041 Uiso 1 1 calc R U . . . C32 C 0.35396(18) 0.32739(15) 0.42471(13) 0.0346(4) Uani 1 1 d . . . . . H32 H 0.438644 0.349621 0.397434 0.042 Uiso 1 1 calc R U . . . C35 C 0.10687(17) 0.26571(16) 0.50755(14) 0.0364(4) Uani 1 1 d . . . . . H35 H 0.021536 0.245467 0.536879 0.044 Uiso 1 1 calc R U . . . C22 C 0.3036(2) 0.51181(16) 0.66414(14) 0.0376(4) Uani 1 1 d . . . . . H22 H 0.305833 0.433798 0.650841 0.045 Uiso 1 1 calc R U . . . C34 C 0.1068(2) 0.35864(17) 0.44127(15) 0.0429(4) Uani 1 1 d . . . . . H34 H 0.020802 0.400997 0.424134 0.051 Uiso 1 1 calc R U . . . C19 C 0.29518(19) 0.73961(15) 0.69997(15) 0.0397(4) Uani 1 1 d . . . . . H19 H 0.292744 0.817843 0.712561 0.048 Uiso 1 1 calc R U . . . C20 C 0.2558(2) 0.71115(17) 0.61255(15) 0.0419(4) Uani 1 1 d . . . . . H20 H 0.225778 0.769277 0.564860 0.050 Uiso 1 1 calc R U . . . C21 C 0.2606(2) 0.59731(17) 0.59511(15) 0.0444(5) Uani 1 1 d . . . . . H21 H 0.233889 0.577128 0.534733 0.053 Uiso 1 1 calc R U . . . C29 C -0.0504(2) 0.07278(17) 1.12726(15) 0.0415(4) Uani 1 1 d . . . . . H29A H -0.028626 -0.003178 1.094172 0.062 Uiso 1 1 calc R U . . . H29B H -0.130838 0.123966 1.103636 0.062 Uiso 1 1 calc R U . . . H29C H -0.073314 0.064202 1.202433 0.062 Uiso 1 1 calc R U . . . C36 C 0.2286(3) 0.49223(17) 0.32639(15) 0.0527(5) Uani 1 1 d . . . . . H36A H 0.273943 0.546290 0.351445 0.079 Uiso 1 1 calc R U . . . H36B H 0.131530 0.531794 0.322914 0.079 Uiso 1 1 calc R U . . . H36C H 0.279929 0.464170 0.257416 0.079 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S2 0.0282(2) 0.0297(2) 0.0246(2) -0.00134(15) -0.00999(15) -0.00709(16) S1 0.02400(19) 0.02344(19) 0.02229(19) -0.00236(14) -0.00480(14) -0.00911(14) O1 0.0305(6) 0.0243(5) 0.0273(6) -0.0044(4) -0.0058(5) -0.0038(4) O3 0.0258(5) 0.0301(6) 0.0242(6) -0.0017(4) -0.0085(4) -0.0061(4) O2 0.0304(6) 0.0368(6) 0.0314(6) -0.0044(5) -0.0058(5) -0.0188(5) O4 0.0389(6) 0.0319(6) 0.0303(6) -0.0066(5) -0.0089(5) -0.0119(5) O5 0.0331(6) 0.0395(7) 0.0369(7) 0.0010(5) -0.0174(5) -0.0048(5) N1 0.0212(6) 0.0221(6) 0.0208(6) -0.0029(5) -0.0031(5) -0.0067(5) C1 0.0225(7) 0.0239(7) 0.0192(7) 0.0019(6) -0.0060(5) -0.0092(6) C9 0.0230(7) 0.0284(8) 0.0178(7) -0.0022(6) -0.0056(6) -0.0076(6) C8 0.0226(7) 0.0233(7) 0.0196(7) 0.0019(6) -0.0035(6) -0.0055(6) C2 0.0250(7) 0.0237(7) 0.0194(7) 0.0013(6) -0.0061(6) -0.0082(6) C15 0.0238(7) 0.0276(8) 0.0208(7) -0.0012(6) -0.0069(6) -0.0066(6) C3 0.0253(7) 0.0236(7) 0.0191(7) 0.0016(6) -0.0052(6) -0.0067(6) C10 0.0276(8) 0.0293(8) 0.0234(8) 0.0003(6) -0.0081(6) -0.0071(6) C7 0.0245(7) 0.0303(8) 0.0292(8) 0.0017(6) -0.0061(6) -0.0095(6) C17 0.0285(8) 0.0289(8) 0.0264(8) 0.0009(6) -0.0052(6) -0.0113(6) C30 0.0253(7) 0.0260(8) 0.0194(7) -0.0025(6) -0.0044(6) -0.0054(6) C4 0.0309(8) 0.0271(8) 0.0249(8) -0.0020(6) -0.0062(6) -0.0044(6) C31 0.0252(8) 0.0342(9) 0.0256(8) 0.0013(7) -0.0041(6) -0.0063(6) C23 0.0288(8) 0.0287(8) 0.0243(8) 0.0027(6) -0.0091(6) -0.0079(6) C5 0.0293(8) 0.0293(8) 0.0265(8) -0.0015(7) -0.0030(6) 0.0013(6) C14 0.0279(8) 0.0355(9) 0.0248(8) 0.0001(7) -0.0051(6) -0.0124(7) C16 0.0307(8) 0.0316(8) 0.0245(8) -0.0018(6) -0.0082(6) -0.0129(7) C6 0.0222(7) 0.0347(9) 0.0333(9) 0.0052(7) -0.0040(6) -0.0043(6) C26 0.0361(9) 0.0343(9) 0.0293(9) 0.0060(7) -0.0096(7) -0.0127(7) C18 0.0375(9) 0.0313(9) 0.0326(9) -0.0018(7) -0.0070(7) -0.0115(7) C13 0.0258(8) 0.0545(11) 0.0278(9) -0.0018(8) -0.0038(6) -0.0160(8) C24 0.0351(9) 0.0263(8) 0.0321(9) 0.0017(7) -0.0067(7) -0.0064(7) C28 0.0313(8) 0.0304(8) 0.0306(9) -0.0014(7) -0.0091(7) -0.0057(7) C27 0.0401(9) 0.0267(8) 0.0365(9) 0.0009(7) -0.0122(7) -0.0099(7) C11 0.0343(9) 0.0338(9) 0.0288(8) -0.0036(7) -0.0126(7) 0.0006(7) C33 0.0488(10) 0.0318(9) 0.0226(8) 0.0011(7) -0.0059(7) -0.0032(8) C12 0.0224(8) 0.0534(11) 0.0292(9) -0.0084(8) -0.0083(7) -0.0003(7) C25 0.0329(9) 0.0330(9) 0.0333(9) 0.0028(7) -0.0036(7) -0.0064(7) C32 0.0364(9) 0.0387(9) 0.0278(9) 0.0053(7) -0.0022(7) -0.0118(7) C35 0.0251(8) 0.0426(10) 0.0402(10) 0.0048(8) -0.0080(7) -0.0054(7) C22 0.0516(11) 0.0365(9) 0.0329(9) 0.0049(7) -0.0171(8) -0.0195(8) C34 0.0367(10) 0.0435(10) 0.0428(11) 0.0076(8) -0.0131(8) 0.0032(8) C19 0.0429(10) 0.0286(9) 0.0455(11) 0.0038(8) -0.0047(8) -0.0086(7) C20 0.0424(10) 0.0427(10) 0.0414(10) 0.0148(8) -0.0118(8) -0.0114(8) C21 0.0573(12) 0.0515(12) 0.0340(10) 0.0085(8) -0.0211(9) -0.0225(10) C29 0.0438(10) 0.0431(10) 0.0404(10) 0.0021(8) -0.0044(8) -0.0195(8) C36 0.0776(15) 0.0410(11) 0.0329(10) 0.0093(8) -0.0097(10) -0.0052(10) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 S2 C23 103.86(7) . . ? O4 S2 O3 109.94(6) . . ? O4 S2 C23 109.04(7) . . ? O5 S2 O3 102.73(7) . . ? O5 S2 O4 119.56(7) . . ? O5 S2 C23 110.46(7) . . ? O1 S1 O2 120.25(7) . . ? O1 S1 N1 106.86(6) . . ? O1 S1 C30 109.95(7) . . ? O2 S1 N1 105.61(6) . . ? O2 S1 C30 109.27(7) . . ? N1 S1 C30 103.49(6) . . ? C15 O3 S2 119.75(9) . . ? C1 N1 S1 119.95(9) . . ? C8 N1 S1 118.68(10) . . ? C8 N1 C1 106.76(11) . . ? N1 C1 C9 123.36(12) . . ? C2 C1 N1 109.08(12) . . ? C2 C1 C9 127.23(13) . . ? C10 C9 C1 121.30(13) . . ? C10 C9 C14 118.84(14) . . ? C14 C9 C1 119.68(14) . . ? C3 C8 N1 108.25(12) . . ? C7 C8 N1 129.64(14) . . ? C7 C8 C3 121.92(14) . . ? C1 C2 C15 125.86(13) . . ? C1 C2 C3 108.59(13) . . ? C3 C2 C15 125.11(13) . . ? O3 C15 C2 113.33(12) . . ? C16 C15 O3 116.54(13) . . ? C16 C15 C2 130.06(14) . . ? C8 C3 C2 107.32(13) . . ? C4 C3 C8 119.54(14) . . ? C4 C3 C2 132.91(14) . . ? C9 C10 H10 120.0 . . ? C11 C10 C9 120.09(15) . . ? C11 C10 H10 120.0 . . ? C8 C7 H7 121.3 . . ? C6 C7 C8 117.38(15) . . ? C6 C7 H7 121.3 . . ? C18 C17 C16 117.83(14) . . ? C18 C17 C22 117.76(15) . . ? C22 C17 C16 124.08(15) . . ? C31 C30 S1 119.31(12) . . ? C35 C30 S1 120.18(12) . . ? C35 C30 C31 120.51(14) . . ? C3 C4 H4 120.7 . . ? C5 C4 C3 118.58(15) . . ? C5 C4 H4 120.7 . . ? C30 C31 H31 120.6 . . ? C32 C31 C30 118.86(15) . . ? C32 C31 H31 120.6 . . ? C24 C23 S2 119.82(12) . . ? C24 C23 C28 121.54(15) . . ? C28 C23 S2 118.59(12) . . ? C4 C5 H5 119.5 . . ? C4 C5 C6 121.06(15) . . ? C6 C5 H5 119.5 . . ? C9 C14 H14 119.8 . . ? C13 C14 C9 120.37(15) . . ? C13 C14 H14 119.8 . . ? C15 C16 C17 128.74(14) . . ? C15 C16 H16 115.6 . . ? C17 C16 H16 115.6 . . ? C7 C6 C5 121.50(15) . . ? C7 C6 H6 119.2 . . ? C5 C6 H6 119.3 . . ? C27 C26 C29 120.73(16) . . ? C25 C26 C27 119.11(15) . . ? C25 C26 C29 120.16(16) . . ? C17 C18 H18 119.4 . . ? C19 C18 C17 121.20(16) . . ? C19 C18 H18 119.4 . . ? C14 C13 H13 119.7 . . ? C14 C13 C12 120.51(15) . . ? C12 C13 H13 119.7 . . ? C23 C24 H24 120.5 . . ? C23 C24 C25 119.05(15) . . ? C25 C24 H24 120.5 . . ? C23 C28 H28 120.7 . . ? C27 C28 C23 118.61(16) . . ? C27 C28 H28 120.7 . . ? C26 C27 H27 119.5 . . ? C28 C27 C26 121.04(15) . . ? C28 C27 H27 119.5 . . ? C10 C11 H11 119.7 . . ? C10 C11 C12 120.56(16) . . ? C12 C11 H11 119.7 . . ? C32 C33 C36 120.58(17) . . ? C34 C33 C32 118.24(15) . . ? C34 C33 C36 121.17(17) . . ? C13 C12 C11 119.63(15) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? C26 C25 H25 119.7 . . ? C24 C25 C26 120.63(16) . . ? C24 C25 H25 119.7 . . ? C31 C32 C33 121.64(16) . . ? C31 C32 H32 119.2 . . ? C33 C32 H32 119.2 . . ? C30 C35 H35 120.4 . . ? C34 C35 C30 119.26(16) . . ? C34 C35 H35 120.4 . . ? C17 C22 H22 119.8 . . ? C21 C22 C17 120.47(17) . . ? C21 C22 H22 119.8 . . ? C33 C34 H34 119.3 . . ? C35 C34 C33 121.45(16) . . ? C35 C34 H34 119.3 . . ? C18 C19 H19 119.8 . . ? C20 C19 C18 120.40(17) . . ? C20 C19 H19 119.8 . . ? C19 C20 H20 120.4 . . ? C19 C20 C21 119.12(16) . . ? C21 C20 H20 120.4 . . ? C22 C21 H21 119.5 . . ? C20 C21 C22 121.04(17) . . ? C20 C21 H21 119.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S2 O3 1.5914(11) . ? S2 O4 1.4275(12) . ? S2 O5 1.4254(12) . ? S2 C23 1.7464(16) . ? S1 O1 1.4199(11) . ? S1 O2 1.4303(11) . ? S1 N1 1.6991(12) . ? S1 C30 1.7539(15) . ? O3 C15 1.4378(17) . ? N1 C1 1.4378(17) . ? N1 C8 1.4278(18) . ? C1 C9 1.469(2) . ? C1 C2 1.362(2) . ? C9 C10 1.399(2) . ? C9 C14 1.400(2) . ? C8 C3 1.402(2) . ? C8 C7 1.393(2) . ? C2 C15 1.478(2) . ? C2 C3 1.448(2) . ? C15 C16 1.327(2) . ? C3 C4 1.400(2) . ? C10 H10 0.9500 . ? C10 C11 1.385(2) . ? C7 H7 0.9500 . ? C7 C6 1.384(2) . ? C17 C16 1.471(2) . ? C17 C18 1.393(2) . ? C17 C22 1.396(2) . ? C30 C31 1.393(2) . ? C30 C35 1.385(2) . ? C4 H4 0.9500 . ? C4 C5 1.382(2) . ? C31 H31 0.9500 . ? C31 C32 1.380(2) . ? C23 C24 1.383(2) . ? C23 C28 1.388(2) . ? C5 H5 0.9500 . ? C5 C6 1.393(2) . ? C14 H14 0.9500 . ? C14 C13 1.382(2) . ? C16 H16 0.9500 . ? C6 H6 0.9500 . ? C26 C27 1.392(2) . ? C26 C25 1.391(2) . ? C26 C29 1.507(2) . ? C18 H18 0.9500 . ? C18 C19 1.384(2) . ? C13 H13 0.9500 . ? C13 C12 1.382(3) . ? C24 H24 0.9500 . ? C24 C25 1.386(2) . ? C28 H28 0.9500 . ? C28 C27 1.383(2) . ? C27 H27 0.9500 . ? C11 H11 0.9500 . ? C11 C12 1.386(2) . ? C33 C32 1.390(2) . ? C33 C34 1.383(3) . ? C33 C36 1.508(2) . ? C12 H12 0.9500 . ? C25 H25 0.9500 . ? C32 H32 0.9500 . ? C35 H35 0.9500 . ? C35 C34 1.382(3) . ? C22 H22 0.9500 . ? C22 C21 1.384(2) . ? C34 H34 0.9500 . ? C19 H19 0.9500 . ? C19 C20 1.376(3) . ? C20 H20 0.9500 . ? C20 C21 1.377(3) . ? C21 H21 0.9500 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 O3 C15 C2 -99.31(13) . . . . ? S2 O3 C15 C16 83.41(15) . . . . ? S2 C23 C24 C25 -178.05(12) . . . . ? S2 C23 C28 C27 177.13(12) . . . . ? S1 N1 C1 C9 -47.87(17) . . . . ? S1 N1 C1 C2 138.29(11) . . . . ? S1 N1 C8 C3 -139.12(10) . . . . ? S1 N1 C8 C7 45.85(19) . . . . ? S1 C30 C31 C32 -178.46(13) . . . . ? S1 C30 C35 C34 -179.91(14) . . . . ? O1 S1 N1 C1 50.49(12) . . . . ? O1 S1 N1 C8 -175.52(10) . . . . ? O1 S1 C30 C31 -31.69(14) . . . . ? O1 S1 C30 C35 148.72(13) . . . . ? O3 S2 C23 C24 -121.98(13) . . . . ? O3 S2 C23 C28 60.40(13) . . . . ? O3 C15 C16 C17 167.07(14) . . . . ? O2 S1 N1 C1 179.63(10) . . . . ? O2 S1 N1 C8 -46.38(12) . . . . ? O2 S1 C30 C31 -165.69(12) . . . . ? O2 S1 C30 C35 14.73(16) . . . . ? O4 S2 O3 C15 -51.11(12) . . . . ? O4 S2 C23 C24 -4.81(15) . . . . ? O4 S2 C23 C28 177.58(12) . . . . ? O5 S2 O3 C15 -179.42(10) . . . . ? O5 S2 C23 C24 128.49(13) . . . . ? O5 S2 C23 C28 -49.12(14) . . . . ? N1 S1 C30 C31 82.16(13) . . . . ? N1 S1 C30 C35 -97.42(14) . . . . ? N1 C1 C9 C10 -45.6(2) . . . . ? N1 C1 C9 C14 139.42(14) . . . . ? N1 C1 C2 C15 173.11(13) . . . . ? N1 C1 C2 C3 0.49(16) . . . . ? N1 C8 C3 C2 0.02(15) . . . . ? N1 C8 C3 C4 -175.23(13) . . . . ? N1 C8 C7 C6 173.33(14) . . . . ? C1 N1 C8 C3 0.26(15) . . . . ? C1 N1 C8 C7 -174.76(15) . . . . ? C1 C9 C10 C11 -175.08(14) . . . . ? C1 C9 C14 C13 174.86(14) . . . . ? C1 C2 C15 O3 -51.35(19) . . . . ? C1 C2 C15 C16 125.47(19) . . . . ? C1 C2 C3 C8 -0.32(16) . . . . ? C1 C2 C3 C4 174.04(16) . . . . ? C9 C1 C2 C15 -0.4(2) . . . . ? C9 C1 C2 C3 -173.04(13) . . . . ? C9 C10 C11 C12 0.3(2) . . . . ? C9 C14 C13 C12 0.3(2) . . . . ? C8 N1 C1 C9 173.36(13) . . . . ? C8 N1 C1 C2 -0.47(15) . . . . ? C8 C3 C4 C5 0.8(2) . . . . ? C8 C7 C6 C5 0.9(2) . . . . ? C2 C1 C9 C10 127.08(16) . . . . ? C2 C1 C9 C14 -47.9(2) . . . . ? C2 C15 C16 C17 -9.7(3) . . . . ? C2 C3 C4 C5 -172.98(15) . . . . ? C15 C2 C3 C8 -173.01(13) . . . . ? C15 C2 C3 C4 1.3(3) . . . . ? C3 C8 C7 C6 -1.1(2) . . . . ? C3 C2 C15 O3 120.09(15) . . . . ? C3 C2 C15 C16 -63.1(2) . . . . ? C3 C4 C5 C6 -1.1(2) . . . . ? C10 C9 C14 C13 -0.2(2) . . . . ? C10 C11 C12 C13 -0.2(2) . . . . ? C7 C8 C3 C2 175.51(13) . . . . ? C7 C8 C3 C4 0.3(2) . . . . ? C17 C18 C19 C20 0.4(3) . . . . ? C17 C22 C21 C20 -0.2(3) . . . . ? C30 S1 N1 C1 -65.57(12) . . . . ? C30 S1 N1 C8 68.42(11) . . . . ? C30 C31 C32 C33 -1.9(3) . . . . ? C30 C35 C34 C33 -1.4(3) . . . . ? C4 C5 C6 C7 0.2(2) . . . . ? C31 C30 C35 C34 0.5(3) . . . . ? C23 S2 O3 C15 65.44(11) . . . . ? C23 C24 C25 C26 0.6(2) . . . . ? C23 C28 C27 C26 1.3(2) . . . . ? C14 C9 C10 C11 -0.1(2) . . . . ? C14 C13 C12 C11 -0.1(2) . . . . ? C16 C17 C18 C19 173.23(16) . . . . ? C16 C17 C22 C21 -172.86(17) . . . . ? C18 C17 C16 C15 164.69(16) . . . . ? C18 C17 C22 C21 0.3(3) . . . . ? C18 C19 C20 C21 -0.3(3) . . . . ? C24 C23 C28 C27 -0.4(2) . . . . ? C28 C23 C24 C25 -0.5(2) . . . . ? C27 C26 C25 C24 0.2(2) . . . . ? C25 C26 C27 C28 -1.2(2) . . . . ? C32 C33 C34 C35 0.6(3) . . . . ? C35 C30 C31 C32 1.1(2) . . . . ? C22 C17 C16 C15 -22.2(3) . . . . ? C22 C17 C18 C19 -0.3(3) . . . . ? C34 C33 C32 C31 1.1(3) . . . . ? C19 C20 C21 C22 0.3(3) . . . . ? C29 C26 C27 C28 179.74(16) . . . . ? C29 C26 C25 C24 179.29(16) . . . . ? C36 C33 C32 C31 -177.81(17) . . . . ? C36 C33 C34 C35 179.50(18) . . . . ?