#------------------------------------------------------------------------------ #$Date: 2025-03-22 01:37:00 +0200 (Sat, 22 Mar 2025) $ #$Revision: 298557 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250170.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_7250170 loop_ _publ_author_name 'Lei, Min' 'Jiang, Lisha' 'Wang, Chunhui' 'Song, Jianxin' 'Liu, Wei' 'Qiu, Jie' _publ_section_title ; A Flexible Molecular Organic Crystal with \p−\p Bonding for the Highly Selective Recognition of Hydrogen Isotopes ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D5CE00221D _journal_year 2025 _chemical_formula_sum 'C38 H41 O12 S4' _chemical_formula_weight 817.95 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2019/1 _audit_update_record ; 2025-02-28 deposited with the CCDC. 2025-03-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.989(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.809(3) _cell_length_b 18.499(2) _cell_length_c 10.0983(12) _cell_measurement_reflns_used 1406 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 2.59 _cell_volume 3866.1(8) _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_unetI/netI 0.0540 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 15355 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.311 _diffrn_reflns_theta_min 2.202 _exptl_absorpt_coefficient_mu 0.308 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.405 _exptl_crystal_description rod _exptl_crystal_F_000 1716 _refine_diff_density_max 0.493 _refine_diff_density_min -0.587 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 336 _refine_ls_number_reflns 4768 _refine_ls_number_restraints 270 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.1062 _refine_ls_R_factor_gt 0.0772 _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^)+(0.0540P)^2^+17.2658P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1755 _refine_ls_wR_factor_ref 0.1910 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3525 _reflns_number_total 4768 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5ce00221d2.cif _cod_data_source_block 20230406_0m _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7250170 _shelx_shelxl_version_number 2019/1 _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_res_file ; TITL 20230406_0m_a_a.res in C2/c 20230406_0m.res created by SHELXL-2019/1 at 15:13:50 on 07-Apr-2023 REM Old TITL 20230406_0m_a.res in C2/c REM SHELXT solution in C2/c: R1 0.248, Rweak 0.018, Alpha 0.094 REM 0.456 for 78 systematic absences, Orientation as input REM Formula found by SHELXT: C23 O4 S CELL 0.71073 20.8093 18.4990 10.0983 90.000 95.989 90.000 ZERR 4.000 0.0030 0.0021 0.0012 0.000 0.006 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H O S UNIT 152 164 48 16 TEMP -123.150 L.S. 10 BOND LIST 4 ACTA FMAP 2 SIMU 0.01 0.02 2 PLAN 200 WGHT 0.054000 17.265799 FVAR 0.03940 0.50269 0.52508 S1 4 0.252298 0.786581 0.668924 11.00000 0.03174 0.03842 = 0.04503 -0.00950 0.00839 -0.00658 O2 3 0.386763 0.770865 0.488806 11.00000 0.03516 0.02145 = 0.04043 -0.00434 0.02097 -0.00174 H1 2 0.364255 0.797064 0.540557 11.00000 -1.50000 O5 3 0.314643 0.826786 0.660604 11.00000 0.04259 0.03842 = 0.04537 -0.00958 0.02525 -0.00934 O6 3 0.419639 0.878248 0.422609 11.00000 0.06448 0.01938 = 0.04480 -0.00166 0.02949 0.00654 C1 1 0.451276 0.461058 0.171429 11.00000 0.02694 0.01666 = 0.02580 0.00014 0.01077 -0.00164 C2 1 0.500000 0.576638 0.250000 10.50000 0.02667 0.01597 = 0.02324 0.00000 0.01059 0.00000 C3 1 0.401618 0.575802 0.088497 11.00000 0.03245 0.01750 = 0.03028 0.00006 0.00821 0.00350 AFIX 43 H3 2 0.401331 0.627142 0.086298 11.00000 -1.20000 AFIX 0 C4 1 0.354848 0.538805 0.013089 11.00000 0.03617 0.02232 = 0.03781 -0.00004 0.00080 0.00372 AFIX 43 H4 2 0.322564 0.564323 -0.041678 11.00000 -1.20000 AFIX 0 C5 1 0.353992 0.461748 0.015772 11.00000 0.03619 0.02394 = 0.03919 -0.00533 -0.00256 -0.00171 AFIX 43 H5 2 0.320528 0.436179 -0.035613 11.00000 -1.20000 AFIX 0 C6 1 0.400850 0.424633 0.091537 11.00000 0.03278 0.01748 = 0.03203 -0.00199 0.00650 -0.00076 AFIX 43 H6 2 0.399913 0.373290 0.091141 11.00000 -1.20000 AFIX 0 C7 1 0.500000 0.657796 0.250000 10.50000 0.02336 0.01638 = 0.02549 0.00000 0.00486 0.00000 C8 1 0.461185 0.695924 0.329035 11.00000 0.02374 0.01640 = 0.02427 0.00042 0.00747 -0.00209 AFIX 43 H8 2 0.434173 0.670349 0.383149 11.00000 -1.20000 AFIX 0 C9 1 0.461239 0.771589 0.330215 11.00000 0.02188 0.01704 = 0.02121 -0.00219 0.00391 0.00074 C10 1 0.420814 0.813540 0.417512 11.00000 0.02451 0.02234 = 0.02350 -0.00228 0.00544 0.00088 C11 1 0.500000 0.423313 0.250000 10.50000 0.02617 0.01100 = 0.02791 0.00000 0.00918 0.00000 PART -1 10.5 AFIX 66 C12 1 0.501917 0.342164 0.245788 10.50000 0.02222 0.01760 = 0.02346 0.00933 0.00783 -0.00901 C13 1 0.543337 0.309822 0.163970 10.50000 0.02474 0.01461 = 0.02726 0.00231 0.01451 -0.00154 AFIX 43 H13 2 0.569723 0.338907 0.114081 10.50000 -1.20000 AFIX 65 C14 1 0.546150 0.234926 0.155148 10.50000 0.02237 0.01556 = 0.01457 -0.00040 0.01025 -0.00117 C16 1 0.507544 0.192370 0.228142 10.50000 0.01976 0.01702 = 0.01094 -0.00147 0.00905 0.00063 AFIX 43 H16 2 0.509467 0.141182 0.222112 10.50000 -1.20000 AFIX 65 C14A 1 0.466124 0.224711 0.309960 10.50000 0.02064 0.01715 = 0.01406 0.00179 0.01079 -0.00112 C13A 1 0.463310 0.299607 0.318784 10.50000 0.01911 0.01882 = 0.01148 -0.00272 0.00887 -0.00032 AFIX 43 H13A 2 0.435001 0.321710 0.374703 10.50000 -1.20000 AFIX 0 PART 0 PART -1 10.5 C15 1 0.427533 0.175060 0.391533 10.50000 0.02642 0.02098 = 0.01996 0.00281 0.00211 0.00006 O1 3 0.429199 0.110379 0.383953 10.50000 0.04099 0.01644 = 0.03820 0.00628 0.01135 -0.00085 O4 3 0.392000 0.211926 0.472364 10.50000 0.03877 0.01874 = 0.03281 -0.00698 0.02037 0.00207 C15A 1 0.593050 0.204201 0.067129 10.50000 0.02634 0.01403 = 0.02087 0.00300 0.00670 -0.00147 O1A 3 0.590906 0.134675 0.056389 10.50000 0.03344 0.01371 = 0.03356 -0.00337 0.01352 -0.00031 AFIX 147 H2 2 0.623206 0.120117 0.020600 10.50000 -1.50000 AFIX 0 O4A 3 0.628943 0.243503 0.012680 10.50000 0.03789 0.01936 = 0.03419 0.00219 0.02488 0.00051 PART 0 C17 1 0.273325 0.697735 0.715503 11.00000 0.05934 0.02359 = 0.13911 -0.00332 0.03409 -0.00263 AFIX 137 H17A 2 0.234464 0.671122 0.733572 11.00000 -1.50000 H17B 2 0.304115 0.698426 0.795842 11.00000 -1.50000 H17C 2 0.293156 0.673972 0.643142 11.00000 -1.50000 AFIX 0 C18 1 0.223554 0.815334 0.817602 11.00000 0.04841 0.05950 = 0.07097 -0.01359 0.04260 -0.00088 AFIX 137 H18A 2 0.185642 0.786591 0.834121 11.00000 -1.50000 H18B 2 0.211510 0.866497 0.810062 11.00000 -1.50000 H18C 2 0.257464 0.808964 0.891616 11.00000 -1.50000 AFIX 0 SAME 0.01 c19A c20A s2A o3A PART 1 31.00 C19 1 0.594109 -0.011901 -0.168412 31.00000 0.03764 0.02985 = 0.04597 -0.00367 0.00455 -0.00948 AFIX 137 H19A 2 0.589041 -0.062036 -0.199082 31.00000 -1.50000 H19B 2 0.578598 0.020898 -0.241008 31.00000 -1.50000 H19C 2 0.568962 -0.004309 -0.092773 31.00000 -1.50000 AFIX 0 C20 1 0.704925 0.005182 -0.278835 31.00000 0.06141 0.02789 = 0.02589 -0.01007 0.01387 0.00754 AFIX 137 H20A 2 0.703166 -0.044250 -0.313927 31.00000 -1.50000 H20B 2 0.749539 0.022837 -0.272671 31.00000 -1.50000 H20C 2 0.677257 0.036592 -0.338558 31.00000 -1.50000 AFIX 0 S2 4 0.677388 0.005846 -0.118094 31.00000 0.03487 0.02571 = 0.02147 -0.00397 0.00379 0.00337 O3 3 0.681543 0.085552 -0.076481 31.00000 0.03066 0.02659 = 0.04198 -0.02041 0.01621 -0.00857 PART 2 -31.00 C19A 1 0.580360 0.014085 -0.148059 -31.00000 0.05237 0.01957 = 0.03078 -0.01141 0.01895 -0.00609 AFIX 137 H19D 2 0.578067 -0.038719 -0.142308 -31.00000 -1.50000 H19E 2 0.564604 0.029592 -0.238443 -31.00000 -1.50000 H19F 2 0.553513 0.035707 -0.084391 -31.00000 -1.50000 AFIX 0 C20A 1 0.692816 0.008934 -0.255494 -31.00000 0.04893 0.02698 = 0.04053 -0.00957 0.01353 0.00246 AFIX 137 H20D 2 0.677762 -0.040783 -0.271810 -31.00000 -1.50000 H20E 2 0.740154 0.009652 -0.243296 -31.00000 -1.50000 H20F 2 0.677400 0.039312 -0.331767 -31.00000 -1.50000 AFIX 0 S2A 4 0.662250 0.042678 -0.109818 -31.00000 0.04564 0.02996 = 0.02488 -0.00410 0.00868 -0.00231 O3A 3 0.663435 0.124504 -0.124667 -31.00000 0.05562 0.02118 = 0.05331 -0.01484 0.03077 -0.01019 PART 0 C22 1 0.451545 0.539093 0.171561 11.00000 0.02628 0.01505 = 0.02479 -0.00120 0.00818 0.00086 C23 1 0.500000 0.808883 0.250000 10.50000 0.02862 0.01318 = 0.02016 0.00000 0.00431 0.00000 AFIX 43 H23 2 0.500002 0.860237 0.250001 10.50000 -1.20000 REM ##### AFIX 0 HKLF 4 REM 20230406_0m_a_a.res in C2/c REM wR2 = 0.1910, GooF = S = 1.117, Restrained GooF = 1.096 for all data REM R1 = 0.0772 for 3525 Fo > 4sig(Fo) and 0.1062 for all 4768 data REM 336 parameters refined using 270 restraints END WGHT 0.0280 18.7073 REM Highest difference peak 0.493, deepest hole -0.587, 1-sigma level 0.073 Q1 1 0.2234 0.7999 0.7040 11.00000 0.05 0.49 Q2 1 0.2640 0.7456 0.6926 11.00000 0.05 0.42 Q3 1 0.2807 0.8293 0.5947 11.00000 0.05 0.34 Q4 1 0.2874 0.6957 0.8000 11.00000 0.05 0.32 Q5 1 0.4185 0.4399 0.1691 11.00000 0.05 0.31 Q6 1 0.4833 0.5633 0.1649 11.00000 0.05 0.30 Q7 1 0.5000 0.3811 0.2500 10.50000 0.05 0.30 Q8 1 0.4695 0.4423 0.2283 11.00000 0.05 0.29 Q9 1 0.5484 0.2643 0.2005 11.00000 0.05 0.28 Q10 1 0.4117 0.5554 0.1524 11.00000 0.05 0.27 Q11 1 0.2900 0.6119 0.5772 11.00000 0.05 0.26 Q12 1 0.4596 0.7352 0.3277 11.00000 0.05 0.26 Q13 1 0.2075 0.7910 0.5547 11.00000 0.05 0.25 Q14 1 0.3829 0.7020 0.4451 11.00000 0.05 0.25 Q15 1 0.3763 0.1811 0.5450 11.00000 0.05 0.25 Q16 1 0.4628 0.5576 0.2423 11.00000 0.05 0.25 Q17 1 0.3915 0.5633 0.0047 11.00000 0.05 0.24 Q18 1 0.4100 0.1418 0.3587 11.00000 0.05 0.24 Q19 1 0.4329 0.7878 0.3585 11.00000 0.05 0.24 Q20 1 0.4899 -0.0415 -0.1137 11.00000 0.05 0.24 Q21 1 0.3502 0.7857 0.6525 11.00000 0.05 0.24 Q22 1 0.2795 0.6406 0.8960 11.00000 0.05 0.23 Q23 1 0.5913 0.3179 0.0494 11.00000 0.05 0.23 Q24 1 0.5365 -0.0497 -0.1211 11.00000 0.05 0.23 Q25 1 0.2298 0.7486 0.9796 11.00000 0.05 0.23 Q26 1 0.4437 0.1559 0.4556 11.00000 0.05 0.23 Q27 1 0.6047 0.0411 0.0033 11.00000 0.05 0.23 Q28 1 0.5000 0.6144 0.2500 10.50000 0.05 0.23 Q29 1 0.2920 0.3871 -0.0996 11.00000 0.05 0.22 Q30 1 0.3083 0.7388 0.5457 11.00000 0.05 0.22 Q31 1 0.6705 -0.0560 -0.1234 11.00000 0.05 0.22 Q32 1 0.4539 0.4971 0.1700 11.00000 0.05 0.22 Q33 1 0.4974 0.4939 0.0379 11.00000 0.05 0.22 Q34 1 0.6402 0.0614 0.0292 11.00000 0.05 0.22 Q35 1 0.3017 0.7865 0.6251 11.00000 0.05 0.22 Q36 1 0.4478 0.5033 -0.0149 11.00000 0.05 0.22 Q37 1 0.7503 -0.0489 -0.3205 11.00000 0.05 0.22 Q38 1 0.3795 0.4984 -0.0434 11.00000 0.05 0.21 Q39 1 0.4993 0.7850 0.3258 11.00000 0.05 0.21 Q40 1 0.6172 0.2215 -0.1337 11.00000 0.05 0.21 Q41 1 0.5818 -0.0241 -0.0799 11.00000 0.05 0.21 Q42 1 0.6419 0.1583 -0.2171 11.00000 0.05 0.21 Q43 1 0.4888 0.0504 -0.1229 11.00000 0.05 0.21 Q44 1 0.4530 0.2129 0.5934 11.00000 0.05 0.21 Q45 1 0.5534 -0.0904 -0.2682 11.00000 0.05 0.21 Q46 1 0.3900 0.3268 0.1458 11.00000 0.05 0.21 Q47 1 0.4237 0.9233 0.4215 11.00000 0.05 0.21 Q48 1 0.4032 0.8522 0.3731 11.00000 0.05 0.21 Q49 1 0.4661 0.7879 0.2627 11.00000 0.05 0.20 Q50 1 0.3323 0.6735 0.8024 11.00000 0.05 0.20 Q51 1 0.3417 0.7000 0.4357 11.00000 0.05 0.20 Q52 1 0.3891 0.4402 0.0034 11.00000 0.05 0.20 Q53 1 0.3689 0.5619 0.0805 11.00000 0.05 0.20 Q54 1 0.2212 0.8779 0.7789 11.00000 0.05 0.20 Q55 1 0.7064 -0.0475 -0.2775 11.00000 0.05 0.20 Q56 1 0.1770 0.7738 0.7828 11.00000 0.05 0.20 Q57 1 0.4926 0.3011 0.2942 11.00000 0.05 0.20 Q58 1 0.8001 -0.0222 -0.2605 11.00000 0.05 0.20 Q59 1 0.5242 0.2605 0.1570 11.00000 0.05 0.19 Q60 1 0.4021 0.1563 0.2380 11.00000 0.05 0.19 Q61 1 0.4173 0.6221 0.3655 11.00000 0.05 0.19 Q62 1 0.5729 0.2341 0.1049 11.00000 0.05 0.19 Q63 1 0.3424 0.4775 -0.1989 11.00000 0.05 0.19 Q64 1 0.2126 0.7346 0.8764 11.00000 0.05 0.19 Q65 1 0.3534 0.4494 0.0798 11.00000 0.05 0.19 Q66 1 0.3577 0.4408 0.1074 11.00000 0.05 0.19 Q67 1 0.7183 -0.0764 -0.1951 11.00000 0.05 0.19 Q68 1 0.5891 0.1251 -0.1462 11.00000 0.05 0.19 Q69 1 0.5888 0.0116 -0.4062 11.00000 0.05 0.19 Q70 1 0.3582 0.4237 -0.0665 11.00000 0.05 0.19 Q71 1 0.6220 -0.0871 -0.0859 11.00000 0.05 0.18 Q72 1 0.4579 0.2105 0.3253 11.00000 0.05 0.18 Q73 1 0.2538 0.8747 0.8633 11.00000 0.05 0.18 Q74 1 0.3149 0.7780 0.7137 11.00000 0.05 0.18 Q75 1 0.6689 0.0383 0.0031 11.00000 0.05 0.18 Q76 1 0.3329 0.7972 0.3677 11.00000 0.05 0.18 Q77 1 0.5000 0.0102 -0.2500 10.50000 0.05 0.18 Q78 1 0.3426 0.9004 0.6353 11.00000 0.05 0.18 Q79 1 0.5001 0.0276 0.0195 11.00000 0.05 0.18 Q80 1 0.6077 -0.1114 -0.0879 11.00000 0.05 0.18 Q81 1 0.3733 0.3833 -0.0237 11.00000 0.05 0.18 Q82 1 0.7311 0.1374 -0.0873 11.00000 0.05 0.18 Q83 1 0.7542 0.0426 -0.3041 11.00000 0.05 0.18 Q84 1 0.5900 0.3586 0.1217 11.00000 0.05 0.18 Q85 1 0.3196 0.7018 0.6125 11.00000 0.05 0.18 Q86 1 0.3348 0.7514 0.5991 11.00000 0.05 0.18 Q87 1 0.6087 0.2782 -0.0402 11.00000 0.05 0.18 Q88 1 0.8029 0.0777 -0.3404 11.00000 0.05 0.17 Q89 1 0.4073 0.0876 0.3443 11.00000 0.05 0.17 Q90 1 0.3696 0.8750 0.4824 11.00000 0.05 0.17 Q91 1 0.6161 0.0345 -0.4467 11.00000 0.05 0.17 Q92 1 0.5532 0.7608 0.3410 11.00000 0.05 0.17 Q93 1 0.7203 -0.0147 -0.1865 11.00000 0.05 0.17 Q94 1 0.2890 0.6989 0.9576 11.00000 0.05 0.17 Q95 1 0.6091 0.1251 -0.0604 11.00000 0.05 0.17 Q96 1 0.2378 0.8333 0.7435 11.00000 0.05 0.17 Q97 1 0.2206 0.9111 0.6804 11.00000 0.05 0.17 Q98 1 0.2008 0.8059 0.9465 11.00000 0.05 0.17 Q99 1 0.3164 0.8923 0.6209 11.00000 0.05 0.17 Q100 1 0.3982 0.9038 0.3245 11.00000 0.05 0.17 Q101 1 0.7611 -0.0470 -0.2359 11.00000 0.05 0.17 Q102 1 0.2536 0.7802 0.5395 11.00000 0.05 0.17 Q103 1 0.2946 0.7216 0.8743 11.00000 0.05 0.17 Q104 1 0.6957 -0.0374 -0.0301 11.00000 0.05 0.17 Q105 1 0.6060 0.0294 -0.4201 11.00000 0.05 0.17 Q106 1 0.3515 0.4883 0.2152 11.00000 0.05 0.17 Q107 1 0.4308 0.6852 0.3559 11.00000 0.05 0.17 Q108 1 0.4067 0.8233 0.5633 11.00000 0.05 0.17 Q109 1 0.4363 0.6755 0.3256 11.00000 0.05 0.17 Q110 1 0.4658 0.3103 0.2686 11.00000 0.05 0.17 Q111 1 0.5086 0.8425 0.2954 11.00000 0.05 0.17 Q112 1 0.4618 0.4909 0.0176 11.00000 0.05 0.17 Q113 1 0.7256 -0.0493 -0.4053 11.00000 0.05 0.17 Q114 1 0.7493 -0.0071 -0.4078 11.00000 0.05 0.17 Q115 1 0.3317 0.6192 0.6038 11.00000 0.05 0.17 Q116 1 0.4934 0.3102 0.1779 11.00000 0.05 0.17 Q117 1 0.6147 -0.0897 -0.2616 11.00000 0.05 0.17 Q118 1 0.6320 0.2851 0.0350 11.00000 0.05 0.17 Q119 1 0.5596 0.0802 -0.3201 11.00000 0.05 0.17 Q120 1 0.1985 0.8003 0.6260 11.00000 0.05 0.17 Q121 1 0.4708 0.6765 0.2720 11.00000 0.05 0.17 Q122 1 0.5828 0.8341 0.2848 11.00000 0.05 0.17 Q123 1 0.4231 0.7857 0.4916 11.00000 0.05 0.17 Q124 1 0.3642 0.4959 -0.0963 11.00000 0.05 0.16 Q125 1 0.2582 0.4639 0.0349 11.00000 0.05 0.16 Q126 1 0.7271 0.0010 -0.2026 11.00000 0.05 0.16 Q127 1 0.3562 0.5069 0.0463 11.00000 0.05 0.16 Q128 1 0.5056 0.6159 0.4460 11.00000 0.05 0.16 Q129 1 0.1814 0.7260 0.8581 11.00000 0.05 0.16 Q130 1 0.4403 0.6704 0.4391 11.00000 0.05 0.16 Q131 1 0.4244 0.4827 -0.1061 11.00000 0.05 0.16 Q132 1 0.6391 0.1022 -0.2179 11.00000 0.05 0.16 Q133 1 0.3638 0.6261 0.3574 11.00000 0.05 0.16 Q134 1 0.2658 0.4401 -0.1329 11.00000 0.05 0.16 Q135 1 0.3904 0.6740 0.3329 11.00000 0.05 0.16 Q136 1 0.2548 0.7856 0.7876 11.00000 0.05 0.16 Q137 1 0.6645 0.1669 -0.0699 11.00000 0.05 0.16 Q138 1 0.4672 0.8832 0.5498 11.00000 0.05 0.16 Q139 1 0.4961 0.6831 0.3237 11.00000 0.05 0.16 Q140 1 0.4002 0.7745 0.6210 11.00000 0.05 0.16 Q141 1 0.6812 0.1386 -0.1818 11.00000 0.05 0.16 Q142 1 0.6512 0.1916 -0.1745 11.00000 0.05 0.16 Q143 1 0.5531 -0.0041 -0.2658 11.00000 0.05 0.16 Q144 1 0.3693 0.3601 0.2249 11.00000 0.05 0.15 Q145 1 0.2333 0.8994 0.6927 11.00000 0.05 0.15 Q146 1 0.3857 0.7499 0.6727 11.00000 0.05 0.15 Q147 1 0.5628 0.4012 0.1592 11.00000 0.05 0.15 Q148 1 0.4076 0.3878 0.0253 11.00000 0.05 0.15 Q149 1 0.4311 0.3144 0.1462 11.00000 0.05 0.15 Q150 1 0.4738 0.0991 0.1774 11.00000 0.05 0.15 Q151 1 0.3356 0.6738 0.6856 11.00000 0.05 0.15 Q152 1 0.6702 0.1127 -0.0362 11.00000 0.05 0.15 Q153 1 0.3295 0.6847 0.9468 11.00000 0.05 0.15 Q154 1 0.7961 0.0541 -0.2367 11.00000 0.05 0.15 Q155 1 0.1775 0.6218 0.7184 11.00000 0.05 0.15 Q156 1 0.2815 0.7768 0.9085 11.00000 0.05 0.15 Q157 1 0.3748 0.7843 0.4169 11.00000 0.05 0.15 Q158 1 0.3810 0.6547 0.1418 11.00000 0.05 0.15 Q159 1 0.3679 0.8113 0.2973 11.00000 0.05 0.15 Q160 1 0.4398 0.7465 0.5651 11.00000 0.05 0.15 Q161 1 0.3507 0.5888 -0.1754 11.00000 0.05 0.15 Q162 1 0.3611 0.3285 0.0523 11.00000 0.05 0.15 Q163 1 0.5625 0.0877 -0.2263 11.00000 0.05 0.15 Q164 1 0.6331 0.0010 -0.3579 11.00000 0.05 0.15 Q165 1 0.4389 0.4969 0.2919 11.00000 0.05 0.15 Q166 1 0.6031 0.0911 -0.2606 11.00000 0.05 0.15 Q167 1 0.4283 0.5397 0.3062 11.00000 0.05 0.15 Q168 1 0.5016 0.2242 0.2004 11.00000 0.05 0.15 Q169 1 0.3480 0.8522 0.3584 11.00000 0.05 0.15 Q170 1 0.4776 0.1392 0.4258 11.00000 0.05 0.15 Q171 1 0.2599 0.7781 0.9034 11.00000 0.05 0.15 Q172 1 0.6021 0.0265 -0.3157 11.00000 0.05 0.15 Q173 1 0.3111 0.5966 0.0171 11.00000 0.05 0.15 Q174 1 0.5039 0.8080 0.4038 11.00000 0.05 0.15 Q175 1 0.4650 0.0768 0.3208 11.00000 0.05 0.15 Q176 1 0.2634 0.9004 0.5889 11.00000 0.05 0.15 Q177 1 0.2656 0.6776 0.5957 11.00000 0.05 0.15 Q178 1 0.5251 0.2486 0.3577 11.00000 0.05 0.15 Q179 1 0.3143 0.6535 0.5370 11.00000 0.05 0.15 Q180 1 0.7104 0.0871 -0.3624 11.00000 0.05 0.15 Q181 1 0.1568 0.9197 0.8062 11.00000 0.05 0.15 Q182 1 0.5492 -0.0662 -0.0270 11.00000 0.05 0.14 Q183 1 0.4232 0.5120 0.2199 11.00000 0.05 0.14 Q184 1 0.5496 0.8526 0.3530 11.00000 0.05 0.14 Q185 1 0.3816 0.7878 0.5192 11.00000 0.05 0.14 Q186 1 0.2753 0.6931 0.6833 11.00000 0.05 0.14 Q187 1 0.7497 0.0514 -0.3765 11.00000 0.05 0.14 Q188 1 0.1858 0.7150 0.7397 11.00000 0.05 0.14 Q189 1 0.6904 0.1482 -0.2102 11.00000 0.05 0.14 Q190 1 0.5002 0.1753 0.1844 11.00000 0.05 0.14 Q191 1 0.6225 0.0445 -0.0999 11.00000 0.05 0.14 Q192 1 0.2318 0.7512 0.7514 11.00000 0.05 0.14 Q193 1 0.1702 0.9599 0.7462 11.00000 0.05 0.14 Q194 1 0.5254 0.0678 -0.0735 11.00000 0.05 0.14 Q195 1 0.6289 -0.0365 -0.0328 11.00000 0.05 0.14 Q196 1 0.3992 0.8429 0.6411 11.00000 0.05 0.14 Q197 1 0.2207 0.7481 0.5005 11.00000 0.05 0.14 Q198 1 0.1988 0.7127 0.5879 11.00000 0.05 0.14 Q199 1 0.3122 0.4372 -0.0772 11.00000 0.05 0.14 Q200 1 0.1428 0.7260 0.7821 11.00000 0.05 0.14 ; _shelx_res_checksum 65031 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 S1 S 0.25230(5) 0.78658(5) 0.66892(10) 0.0381(3) Uani 1 1 d . U . . . O2 O 0.38676(12) 0.77087(12) 0.4888(3) 0.0312(6) Uani 1 1 d . U . . . H1 H 0.364(2) 0.797(2) 0.541(4) 0.047 Uiso 1 1 d . U . . . O5 O 0.31464(13) 0.82679(14) 0.6606(3) 0.0407(7) Uani 1 1 d . U . . . O6 O 0.41964(15) 0.87825(13) 0.4226(3) 0.0412(7) Uani 1 1 d . U . . . C1 C 0.45128(15) 0.46106(16) 0.1714(3) 0.0226(6) Uani 1 1 d . U . . . C2 C 0.500000 0.5766(2) 0.250000 0.0214(8) Uani 1 2 d S TU P . . C3 C 0.40162(16) 0.57580(17) 0.0885(3) 0.0264(7) Uani 1 1 d . U . . . H3 H 0.401331 0.627142 0.086298 0.032 Uiso 1 1 calc R U . . . C4 C 0.35485(18) 0.53880(18) 0.0131(4) 0.0323(8) Uani 1 1 d . U . . . H4 H 0.322564 0.564323 -0.041678 0.039 Uiso 1 1 calc R U . . . C5 C 0.35399(18) 0.46175(18) 0.0158(4) 0.0336(8) Uani 1 1 d . U . . . H5 H 0.320528 0.436179 -0.035613 0.040 Uiso 1 1 calc R U . . . C6 C 0.40085(17) 0.42463(17) 0.0915(3) 0.0272(7) Uani 1 1 d . U . . . H6 H 0.399913 0.373290 0.091141 0.033 Uiso 1 1 calc R U . . . C7 C 0.500000 0.6578(2) 0.250000 0.0216(8) Uani 1 2 d S TU P . . C8 C 0.46118(15) 0.69592(15) 0.3290(3) 0.0211(6) Uani 1 1 d . U . . . H8 H 0.434173 0.670349 0.383149 0.025 Uiso 1 1 calc R U . . . C9 C 0.46124(14) 0.77159(15) 0.3302(3) 0.0199(6) Uani 1 1 d . U . . . C10 C 0.42081(15) 0.81354(17) 0.4175(3) 0.0232(6) Uani 1 1 d . U . . . C11 C 0.500000 0.4233(2) 0.250000 0.0212(8) Uani 1 2 d S TU P . . C12 C 0.5019(9) 0.34216(13) 0.2458(18) 0.0207(11) Uani 0.5 1 d G U P A -1 C13 C 0.5433(7) 0.3098(4) 0.1640(14) 0.0214(17) Uani 0.5 1 d G U P A -1 H13 H 0.569723 0.338907 0.114081 0.026 Uiso 0.5 1 calc R U P A -1 C14 C 0.5462(4) 0.2349(4) 0.1551(6) 0.0169(15) Uani 0.5 1 d G U P A -1 C16 C 0.5075(3) 0.19237(14) 0.2281(5) 0.0154(15) Uani 0.5 1 d G U P A -1 H16 H 0.509467 0.141182 0.222112 0.018 Uiso 0.5 1 calc R U P A -1 C14A C 0.4661(3) 0.2247(3) 0.3100(5) 0.0166(15) Uani 0.5 1 d G U P A -1 C13A C 0.4633(6) 0.2996(3) 0.3188(12) 0.0160(15) Uani 0.5 1 d G U P A -1 H13A H 0.435001 0.321710 0.374703 0.019 Uiso 0.5 1 calc R U P A -1 C15 C 0.4275(3) 0.1751(4) 0.3915(7) 0.0225(13) Uani 0.5 1 d . U P A -1 O1 O 0.4292(3) 0.1104(3) 0.3840(5) 0.0314(11) Uani 0.5 1 d . U P A -1 O4 O 0.3920(4) 0.2119(5) 0.4724(7) 0.0289(17) Uani 0.5 1 d . U P A -1 C15A C 0.5930(5) 0.2042(6) 0.0671(9) 0.0201(18) Uani 0.5 1 d . U P A -1 O1A O 0.5909(2) 0.1347(2) 0.0564(5) 0.0262(10) Uani 0.5 1 d . U P A -1 H2 H 0.623206 0.120117 0.020600 0.039 Uiso 0.5 1 calc R U P A -1 O4A O 0.6289(3) 0.2435(3) 0.0127(5) 0.0290(12) Uani 0.5 1 d . U P A -1 C17 C 0.2733(3) 0.6977(2) 0.7155(7) 0.0723(17) Uani 1 1 d . U . . . H17A H 0.234464 0.671122 0.733572 0.109 Uiso 1 1 calc R U . . . H17B H 0.304115 0.698426 0.795842 0.109 Uiso 1 1 calc R U . . . H17C H 0.293156 0.673972 0.643142 0.109 Uiso 1 1 calc R U . . . C18 C 0.2236(2) 0.8153(3) 0.8176(5) 0.0571(13) Uani 1 1 d . U . . . H18A H 0.185642 0.786591 0.834121 0.086 Uiso 1 1 calc R U . . . H18B H 0.211510 0.866497 0.810062 0.086 Uiso 1 1 calc R U . . . H18C H 0.257464 0.808964 0.891616 0.086 Uiso 1 1 calc R U . . . C19 C 0.5941(4) -0.0119(5) -0.1684(10) 0.038(2) Uani 0.525(7) 1 d D U P B 1 H19A H 0.589041 -0.062036 -0.199082 0.057 Uiso 0.525(7) 1 calc R U P B 1 H19B H 0.578598 0.020898 -0.241008 0.057 Uiso 0.525(7) 1 calc R U P B 1 H19C H 0.568962 -0.004309 -0.092773 0.057 Uiso 0.525(7) 1 calc R U P B 1 C20 C 0.7049(7) 0.0052(9) -0.2788(11) 0.038(3) Uani 0.525(7) 1 d D U P B 1 H20A H 0.703166 -0.044250 -0.313927 0.057 Uiso 0.525(7) 1 calc R U P B 1 H20B H 0.749539 0.022837 -0.272671 0.057 Uiso 0.525(7) 1 calc R U P B 1 H20C H 0.677257 0.036592 -0.338558 0.057 Uiso 0.525(7) 1 calc R U P B 1 S2 S 0.67739(11) 0.0058(2) -0.11809(17) 0.0273(7) Uani 0.525(7) 1 d D U P B 1 O3 O 0.6815(2) 0.0856(3) -0.0765(6) 0.0322(14) Uani 0.525(7) 1 d D U P B 1 C19A C 0.5804(4) 0.0141(5) -0.1481(10) 0.033(2) Uani 0.475(7) 1 d D U P B 2 H19D H 0.578067 -0.038719 -0.142308 0.050 Uiso 0.475(7) 1 calc R U P B 2 H19E H 0.564604 0.029592 -0.238443 0.050 Uiso 0.475(7) 1 calc R U P B 2 H19F H 0.553513 0.035707 -0.084391 0.050 Uiso 0.475(7) 1 calc R U P B 2 C20A C 0.6928(8) 0.0089(9) -0.2555(14) 0.038(3) Uani 0.475(7) 1 d D U P B 2 H20D H 0.677762 -0.040783 -0.271810 0.057 Uiso 0.475(7) 1 calc R U P B 2 H20E H 0.740154 0.009652 -0.243296 0.057 Uiso 0.475(7) 1 calc R U P B 2 H20F H 0.677400 0.039312 -0.331767 0.057 Uiso 0.475(7) 1 calc R U P B 2 S2A S 0.66225(15) 0.0427(2) -0.1098(2) 0.0331(9) Uani 0.475(7) 1 d D U P B 2 O3A O 0.6634(3) 0.1245(3) -0.1247(7) 0.0416(18) Uani 0.475(7) 1 d D U P B 2 C22 C 0.45155(15) 0.53909(15) 0.1716(3) 0.0216(6) Uani 1 1 d . U . . . C23 C 0.500000 0.8089(2) 0.250000 0.0205(8) Uani 1 2 d S TU P . . H23 H 0.500002 0.860237 0.250001 0.025 Uiso 1 2 calc R U P . . 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 S1 0.0317(5) 0.0384(5) 0.0450(5) -0.0095(4) 0.0084(4) -0.0066(4) O2 0.0352(14) 0.0215(11) 0.0404(14) -0.0043(10) 0.0210(11) -0.0017(10) O5 0.0426(16) 0.0384(14) 0.0454(15) -0.0096(12) 0.0253(13) -0.0093(12) O6 0.0645(19) 0.0194(11) 0.0448(15) -0.0017(10) 0.0295(14) 0.0065(11) C1 0.0269(15) 0.0167(13) 0.0258(14) 0.0001(11) 0.0108(12) -0.0016(11) C2 0.027(2) 0.0160(18) 0.023(2) 0.000 0.0106(17) 0.000 C3 0.0324(17) 0.0175(14) 0.0303(16) 0.0001(12) 0.0082(14) 0.0035(12) C4 0.0362(19) 0.0223(15) 0.0378(18) 0.0000(14) 0.0008(15) 0.0037(14) C5 0.0362(19) 0.0239(16) 0.0392(19) -0.0053(14) -0.0026(15) -0.0017(14) C6 0.0328(17) 0.0175(14) 0.0320(17) -0.0020(12) 0.0065(14) -0.0008(12) C7 0.023(2) 0.0164(18) 0.025(2) 0.000 0.0049(17) 0.000 C8 0.0237(15) 0.0164(13) 0.0243(14) 0.0004(11) 0.0075(12) -0.0021(11) C9 0.0219(14) 0.0170(13) 0.0212(14) -0.0022(11) 0.0039(11) 0.0007(11) C10 0.0245(15) 0.0223(14) 0.0235(14) -0.0023(12) 0.0054(12) 0.0009(12) C11 0.026(2) 0.0110(17) 0.028(2) 0.000 0.0092(17) 0.000 C12 0.022(3) 0.0176(19) 0.023(3) 0.009(5) 0.0078(19) -0.009(5) C13 0.025(4) 0.015(3) 0.027(5) 0.002(3) 0.015(3) -0.002(3) C14 0.022(3) 0.016(3) 0.015(3) 0.000(2) 0.010(3) -0.001(2) C16 0.020(4) 0.017(2) 0.011(4) -0.0015(19) 0.009(3) 0.001(2) C14A 0.021(4) 0.017(3) 0.014(4) 0.002(3) 0.011(3) -0.001(3) C13A 0.019(4) 0.019(3) 0.011(3) -0.003(3) 0.009(3) 0.000(3) C15 0.026(3) 0.021(3) 0.020(3) 0.003(3) 0.002(3) 0.000(3) O1 0.041(3) 0.016(2) 0.038(3) 0.006(2) 0.011(2) -0.001(2) O4 0.039(4) 0.019(3) 0.033(4) -0.007(3) 0.020(3) 0.002(3) C15A 0.026(4) 0.014(4) 0.021(4) 0.003(3) 0.007(3) -0.001(3) O1A 0.033(3) 0.014(2) 0.034(3) -0.003(2) 0.014(2) -0.0003(19) O4A 0.038(3) 0.019(3) 0.034(3) 0.002(2) 0.025(2) 0.001(2) C17 0.059(3) 0.024(2) 0.139(5) -0.003(3) 0.034(3) -0.003(2) C18 0.048(3) 0.060(3) 0.071(3) -0.014(2) 0.043(2) -0.001(2) C19 0.038(4) 0.030(5) 0.046(5) -0.004(4) 0.005(4) -0.009(3) C20 0.061(7) 0.028(4) 0.026(4) -0.010(3) 0.014(4) 0.008(5) S2 0.0349(10) 0.0257(15) 0.0215(8) -0.0040(7) 0.0038(6) 0.0034(9) O3 0.031(3) 0.027(3) 0.042(3) -0.020(3) 0.016(2) -0.009(2) C19A 0.052(5) 0.020(4) 0.031(4) -0.011(3) 0.019(4) -0.006(4) C20A 0.049(6) 0.027(5) 0.041(6) -0.010(4) 0.014(4) 0.002(4) S2A 0.0456(13) 0.030(2) 0.0249(9) -0.0041(9) 0.0087(8) -0.0023(13) O3A 0.056(4) 0.021(3) 0.053(4) -0.015(3) 0.031(3) -0.010(3) C22 0.0263(15) 0.0150(13) 0.0248(14) -0.0012(11) 0.0082(12) 0.0009(11) C23 0.029(2) 0.0132(17) 0.0202(19) 0.000 0.0043(17) 0.000 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' 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 O5 S1 C17 106.6(2) . . ? O5 S1 C18 105.70(19) . . ? C17 S1 C18 98.8(3) . . ? C11 C1 C6 122.0(3) . . ? C11 C1 C22 119.6(3) . . ? C6 C1 C22 118.4(3) . . ? C22 C2 C22 120.5(4) . 2_655 ? C22 C2 C7 119.74(19) . . ? C22 C2 C7 119.74(19) 2_655 . ? C4 C3 C22 121.5(3) . . ? C3 C4 C5 120.2(3) . . ? C6 C5 C4 120.4(3) . . ? C5 C6 C1 121.5(3) . . ? C8 C7 C8 118.8(4) 2_655 . ? C8 C7 C2 120.59(19) 2_655 . ? C8 C7 C2 120.59(19) . . ? C7 C8 C9 120.9(3) . . ? C23 C9 C8 119.5(3) . . ? C23 C9 C10 118.9(3) . . ? C8 C9 C10 121.6(3) . . ? O6 C10 O2 123.9(3) . . ? O6 C10 C9 123.9(3) . . ? O2 C10 C9 112.1(3) . . ? C1 C11 C1 120.5(4) . 2_655 ? C1 C11 C12 120.0(8) . . ? C1 C11 C12 119.5(8) 2_655 . ? C13 C12 C13A 120.0 . . ? C13 C12 C11 117.8(8) . . ? C13A C12 C11 122.2(8) . . ? C12 C13 C14 120.0 . . ? C16 C14 C13 120.0 . . ? C16 C14 C15A 123.2(7) . . ? C13 C14 C15A 116.8(7) . . ? C14 C16 C14A 120.0 . . ? C13A C14A C16 120.0 . . ? C13A C14A C15 122.7(5) . . ? C16 C14A C15 117.3(5) . . ? C14A C13A C12 120.0 . . ? O1 C15 O4 124.5(7) . . ? O1 C15 C14A 123.3(7) . . ? O4 C15 C14A 112.2(6) . . ? O4A C15A O1A 125.2(9) . . ? O4A C15A C14 120.7(8) . . ? O1A C15A C14 114.1(9) . . ? O3 S2 C20 104.0(5) . . ? O3 S2 C19 106.3(4) . . ? C20 S2 C19 97.7(5) . . ? O3A S2A C20A 104.9(6) . . ? O3A S2A C19A 107.3(4) . . ? C20A S2A C19A 97.6(6) . . ? C2 C22 C3 122.0(3) . . ? C2 C22 C1 119.9(3) . . ? C3 C22 C1 118.0(3) . . ? C9 C23 C9 120.3(4) . 2_655 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O5 1.505(3) . ? S1 C17 1.752(5) . ? S1 C18 1.756(4) . ? O2 C10 1.323(4) . ? O6 C10 1.198(4) . ? C1 C11 1.406(4) . ? C1 C6 1.425(5) . ? C1 C22 1.444(4) . ? C2 C22 1.400(4) . ? C2 C22 1.400(4) 2_655 ? C2 C7 1.501(6) . ? C3 C4 1.357(5) . ? C3 C22 1.436(5) . ? C4 C5 1.426(5) . ? C5 C6 1.361(5) . ? C7 C8 1.386(4) 2_655 ? C7 C8 1.386(4) . ? C8 C9 1.400(4) . ? C9 C23 1.385(3) . ? C9 C10 1.497(4) . ? C11 C12 1.502(4) . ? C12 C13 1.3900 . ? C12 C13A 1.3900 . ? C13 C14 1.3900 . ? C14 C16 1.3900 . ? C14 C15A 1.499(11) . ? C16 C14A 1.3900 . ? C14A C13A 1.3900 . ? C14A C15 1.518(8) . ? C15 O1 1.200(9) . ? C15 O4 1.343(9) . ? C15A O4A 1.214(11) . ? C15A O1A 1.291(11) . ? C19 S2 1.785(7) . ? C20 S2 1.777(9) . ? S2 O3 1.533(5) . ? C19A S2A 1.788(7) . ? C20A S2A 1.776(9) . ? S2A O3A 1.522(6) . ?