#------------------------------------------------------------------------------ #$Date: 2025-08-18 14:30:32 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301775 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/77/1507747.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_1507747 loop_ _publ_author_name 'Sikervar, Vikas' 'Fuchs, Philip L.' _publ_section_title ; Intramolecular Methylation of an Allyl Sulfone via Lithium Alkoxyaluminate; Application to the Enantioselective Synthesis of the CD Ring of Vitamin D(3). ; _journal_issue 11 _journal_name_full 'Organic letters' _journal_page_first 2922 _journal_page_last 2924 _journal_paper_doi 10.1021/ol301144a _journal_volume 14 _journal_year 2012 _chemical_absolute_configuration ad _chemical_formula_moiety 'C21 H32 O4 S1 Si1' _chemical_formula_sum 'C21 H32 O4 S Si' _chemical_formula_weight 408.64 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source 'International Tables for Crystallography (Vol C)' _cell_angle_alpha 90.00 _cell_angle_beta 100.3508(12) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.53160(10) _cell_length_b 31.8491(6) _cell_length_c 9.4105(2) _cell_measurement_reflns_used 17184 _cell_measurement_temperature 150.00(2) _cell_measurement_theta_max 27 _cell_measurement_theta_min 1 _cell_volume 2220.61(7) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_data_collection 'Collect (Nonius, 1998)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_molecular_graphics ; ORTEP (Johnson, 1976) PLATON (Spek, 2003) ; _computing_publication_material 'SHELX97(Sheldrick, 2008) and local programs' _computing_structure_refinement 'SHELX97 (Sheldrick, 2008)' _computing_structure_solution ; Direct methods (SIR2004, Burla et al., 2005) ; _diffrn_ambient_temperature 150.00(2) _diffrn_measured_fraction_theta_full 0.9860 _diffrn_measured_fraction_theta_max 0.9860 _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_measurement_method \w _diffrn_radiation_monochromator 'graphite 002' _diffrn_radiation_type MO-K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0740 _diffrn_reflns_av_sigmaI/netI 0.0673 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 17184 _diffrn_reflns_theta_full 25.0 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_min 0.64 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_T_max 0.9565 _exptl_absorpt_correction_T_min 0.8360 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.32 _refine_diff_density_min -0.43 _refine_ls_abs_structure_details 'Flack H. D. (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.12(6) _refine_ls_extinction_coef 0.38E-01 _refine_ls_extinction_method 'SHELXL97 (Sheldrick 2008)' _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 500 _refine_ls_number_reflns 9573 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.073 _refine_ls_R_factor_gt 0.052 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details '1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.124 _refine_ls_wR_factor_ref 0.134 _reflns_Friedel_coverage 0.9431 _reflns_number_gt 7446 _reflns_number_total 9573 _reflns_threshold_expression >2.0\s(I) _iucr_refine_instructions_details ; TITL XL IN P2(1) CELL 0.71073 7.53160 31.84910 9.41050 90.00000 100.35080 90.00000 ZERR 4 0.00010 0.00060 0.00020 0.00000 0.00120 0.00000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H O SI S UNIT 84 128 16 4 4 OMIT 0 -2 0 OMIT 2 -10 1 OMIT -1 -5 3 OMIT 1 -10 0 OMIT 2 -1 0 OMIT 1 0 0 OMIT 2 1 0 OMIT 0 2 0 OMIT 1 10 0 OMIT -1 0 1 OMIT -4 -8 2 OMIT -1 -5 2 OMIT -4 3 2 OMIT -1 5 2 OMIT 1 -2 4 OMIT 1 2 4 TEMP -123.15 SIZE 0.20 0.50 0.60 L.S. 5 ACTA 50.0 BOND $H CONF PLAN -20 WGHT 0.080000 EXTI 0.038075 FVAR 0.27483 S15 5 0.585684 0.877775 0.576358 11.00000 0.03196 0.02681 = 0.02696 -0.00069 0.00715 -0.00161 S25 5 0.128223 0.941239 0.894729 11.00000 0.03657 0.02566 = 0.02901 -0.00177 0.01283 -0.00123 SI11 4 0.531439 0.709685 0.302811 11.00000 0.04389 0.02686 = 0.03800 -0.00554 0.01065 -0.00325 SI21 4 -0.162365 1.077406 1.157832 11.00000 0.03900 0.03216 = 0.03244 -0.00306 0.00808 0.00518 O11 3 0.596111 0.728560 0.466641 11.00000 0.06472 0.03116 = 0.03714 -0.00647 0.00839 0.00720 O16 3 0.776510 0.858516 0.920827 11.00000 0.04575 0.04235 = 0.02897 -0.00567 0.00589 -0.00650 AFIX 147 H16 2 0.828749 0.881923 0.928443 11.00000 -1.50000 AFIX 0 O21 3 -0.096877 1.074583 1.000304 11.00000 0.05670 0.02875 = 0.03427 -0.00444 0.01620 0.00435 O26 3 0.277224 0.975705 0.596286 11.00000 0.06330 0.03922 = 0.03600 0.00384 0.02350 0.00877 AFIX 147 H26 2 0.313017 0.951383 0.621369 11.00000 -1.50000 AFIX 0 O151 3 0.741678 0.886521 0.512164 11.00000 0.03612 0.03689 = 0.03301 0.00505 0.01122 -0.00633 O152 3 0.528213 0.909210 0.669833 11.00000 0.04362 0.03096 = 0.03457 -0.00612 0.00722 0.00233 O251 3 0.173050 0.908548 0.800921 11.00000 0.04164 0.02622 = 0.03936 -0.00735 0.01477 0.00045 O252 3 -0.029653 0.935464 0.959505 11.00000 0.03527 0.03118 = 0.04105 -0.00117 0.01850 -0.00176 C11 1 0.527580 0.763217 0.537237 11.00000 0.04121 0.02623 = 0.03358 -0.00309 0.01236 -0.00217 AFIX 13 H11 2 0.431722 0.777766 0.467134 11.00000 -1.20000 AFIX 0 C12 1 0.447478 0.747157 0.661601 11.00000 0.05567 0.03826 = 0.04242 -0.00251 0.01648 -0.01218 AFIX 23 H12A 2 0.535224 0.728476 0.722152 11.00000 -1.20000 H12B 2 0.337865 0.730542 0.624450 11.00000 -1.20000 AFIX 0 C13 1 0.399339 0.782856 0.751814 11.00000 0.04615 0.04607 = 0.03252 -0.00033 0.01545 -0.00705 AFIX 43 H13 2 0.309100 0.778334 0.808903 11.00000 -1.20000 AFIX 0 C14 1 0.476548 0.820420 0.755803 11.00000 0.03830 0.03323 = 0.02977 -0.00124 0.00775 0.00021 AFIX 43 H14 2 0.431737 0.842257 0.808388 11.00000 -1.20000 AFIX 0 C15 1 0.630572 0.829720 0.681186 11.00000 0.03257 0.02876 = 0.02389 -0.00218 0.00630 -0.00441 C16 1 0.807782 0.838238 0.795216 11.00000 0.03548 0.03619 = 0.02744 0.00127 0.00410 -0.00202 AFIX 13 H16A 2 0.895882 0.854687 0.749732 11.00000 -1.20000 AFIX 0 C17 1 0.876683 0.793451 0.826862 11.00000 0.04022 0.04373 = 0.03810 0.00369 0.00302 0.00725 AFIX 23 H17A 2 1.004874 0.793458 0.874982 11.00000 -1.20000 H17B 2 0.804255 0.778577 0.889122 11.00000 -1.20000 AFIX 0 C18 1 0.854321 0.773089 0.678224 11.00000 0.04269 0.04050 = 0.04742 -0.00172 0.00159 0.00750 AFIX 23 H18A 2 0.837741 0.742381 0.685612 11.00000 -1.20000 H18B 2 0.961905 0.778368 0.633914 11.00000 -1.20000 AFIX 0 C19 1 0.683251 0.793611 0.585945 11.00000 0.04197 0.02618 = 0.02807 -0.00023 0.00993 0.00285 AFIX 13 H19 2 0.718756 0.806294 0.497948 11.00000 -1.20000 AFIX 0 C21 1 -0.100938 1.036608 0.917093 11.00000 0.04068 0.03145 = 0.02952 -0.00613 0.01188 0.00053 AFIX 13 H21 2 -0.136373 1.012734 0.975126 11.00000 -1.20000 AFIX 0 C22 1 -0.238463 1.040462 0.778109 11.00000 0.03410 0.05252 = 0.04276 -0.00894 0.00369 0.00813 AFIX 23 H22A 2 -0.361606 1.039568 0.801124 11.00000 -1.20000 H22B 2 -0.223051 1.067909 0.732460 11.00000 -1.20000 AFIX 0 C23 1 -0.218838 1.006259 0.674622 11.00000 0.03863 0.04586 = 0.03431 -0.00788 0.00280 -0.00559 AFIX 43 H23 2 -0.318491 1.000727 0.599588 11.00000 -1.20000 AFIX 0 C24 1 -0.072810 0.983037 0.679595 11.00000 0.04118 0.03819 = 0.02709 -0.00624 0.00766 -0.00514 AFIX 43 H24 2 -0.073753 0.961196 0.610709 11.00000 -1.20000 AFIX 0 C25 1 0.096295 0.989966 0.791252 11.00000 0.03929 0.02821 = 0.02358 -0.00128 0.00566 0.00090 C26 1 0.262265 0.999520 0.719922 11.00000 0.03520 0.03122 = 0.02953 0.00142 0.00881 -0.00334 AFIX 13 H26A 2 0.375018 0.996185 0.793443 11.00000 -1.20000 AFIX 0 C27 1 0.235325 1.045750 0.680759 11.00000 0.03836 0.03520 = 0.04411 0.00561 0.00658 -0.00259 AFIX 23 H27A 2 0.147091 1.049176 0.589922 11.00000 -1.20000 H27B 2 0.350855 1.058913 0.668924 11.00000 -1.20000 AFIX 0 C28 1 0.163910 1.065310 0.808086 11.00000 0.04644 0.03291 = 0.04659 0.00248 0.00906 -0.00896 AFIX 23 H28A 2 0.068364 1.086108 0.773036 11.00000 -1.20000 H28B 2 0.262606 1.079659 0.873961 11.00000 -1.20000 AFIX 0 C29 1 0.086294 1.028750 0.887957 11.00000 0.03897 0.02681 = 0.03090 -0.00099 0.00447 0.00008 AFIX 13 H29 2 0.168697 1.024019 0.982431 11.00000 -1.20000 AFIX 0 C111 1 0.731884 0.712930 0.211436 11.00000 0.04481 0.04110 = 0.03755 -0.00266 0.00475 0.00084 C112 1 0.887226 0.686958 0.294813 11.00000 0.05229 0.06983 = 0.06628 0.00397 0.00745 0.01443 AFIX 137 H11A 2 0.847148 0.657935 0.303244 11.00000 -1.50000 H11B 2 0.924901 0.698913 0.391488 11.00000 -1.50000 H11C 2 0.989172 0.687381 0.243136 11.00000 -1.50000 AFIX 0 C113 1 0.685394 0.695846 0.055242 11.00000 0.06567 0.06657 = 0.04146 -0.00915 0.02091 -0.00475 AFIX 137 H11D 2 0.793464 0.696599 0.010792 11.00000 -1.50000 H11E 2 0.590886 0.713274 -0.001119 11.00000 -1.50000 H11F 2 0.642388 0.666846 0.057128 11.00000 -1.50000 AFIX 0 C114 1 0.793561 0.759073 0.205394 11.00000 0.05929 0.05644 = 0.05083 0.00096 0.02024 -0.01591 AFIX 137 H11G 2 0.896290 0.760583 0.154766 11.00000 -1.50000 H11H 2 0.829653 0.769880 0.303857 11.00000 -1.50000 H11I 2 0.693852 0.776018 0.153728 11.00000 -1.50000 AFIX 0 C115 1 0.465237 0.654117 0.322503 11.00000 0.09002 0.03782 = 0.06188 -0.00570 0.02441 -0.01630 AFIX 137 H11J 2 0.562351 0.639396 0.386636 11.00000 -1.50000 H11K 2 0.443693 0.640527 0.227525 11.00000 -1.50000 H11L 2 0.354731 0.653101 0.363739 11.00000 -1.50000 AFIX 0 C116 1 0.338959 0.740084 0.200418 11.00000 0.04306 0.05401 = 0.06067 -0.01935 -0.00221 0.00490 AFIX 137 H11M 2 0.249605 0.745233 0.262349 11.00000 -1.50000 H11N 2 0.282950 0.724052 0.115185 11.00000 -1.50000 H11O 2 0.382992 0.766968 0.169816 11.00000 -1.50000 AFIX 0 C151 1 0.401877 0.867083 0.436167 11.00000 0.03333 0.02256 = 0.03063 -0.00068 0.00786 -0.00201 C152 1 0.434814 0.857771 0.298924 11.00000 0.04260 0.02493 = 0.03020 0.00377 0.01103 0.00144 AFIX 43 H152 2 0.554980 0.855853 0.281588 11.00000 -1.20000 AFIX 0 C153 1 0.289029 0.851305 0.187338 11.00000 0.05731 0.02862 = 0.02781 -0.00274 0.00716 -0.00002 AFIX 43 H153 2 0.308980 0.845934 0.092156 11.00000 -1.20000 AFIX 0 C154 1 0.115556 0.852710 0.215225 11.00000 0.04822 0.03492 = 0.03780 0.00244 -0.00709 -0.00295 AFIX 43 H154 2 0.016589 0.847176 0.139600 11.00000 -1.20000 AFIX 0 C155 1 0.084137 0.862025 0.351194 11.00000 0.03529 0.04843 = 0.04262 0.00328 0.00197 -0.00166 AFIX 43 H155 2 -0.036294 0.863430 0.368200 11.00000 -1.20000 AFIX 0 C156 1 0.227268 0.869406 0.464006 11.00000 0.03575 0.03864 = 0.02886 -0.00103 0.00580 -0.00099 AFIX 43 H156 2 0.206050 0.875896 0.558061 11.00000 -1.20000 AFIX 0 C211 1 -0.085957 1.130528 1.230947 11.00000 0.05930 0.03225 = 0.03641 -0.00343 0.00482 0.00699 C212 1 0.120484 1.132464 1.262387 11.00000 0.06009 0.03966 = 0.08068 -0.00297 -0.01000 -0.00615 AFIX 137 H21A 2 0.159342 1.160478 1.298307 11.00000 -1.50000 H21B 2 0.166913 1.126748 1.173490 11.00000 -1.50000 H21C 2 0.167353 1.111407 1.335491 11.00000 -1.50000 AFIX 0 C213 1 -0.156636 1.165077 1.120515 11.00000 0.07118 0.02922 = 0.06080 -0.00052 0.00120 0.00787 AFIX 137 H21D 2 -0.288903 1.165006 1.102308 11.00000 -1.50000 H21E 2 -0.113451 1.159712 1.029982 11.00000 -1.50000 H21F 2 -0.112497 1.192481 1.159035 11.00000 -1.50000 AFIX 0 C214 1 -0.160138 1.138661 1.369154 11.00000 0.10589 0.05653 = 0.04692 -0.01654 0.01588 0.01899 AFIX 137 H21G 2 -0.122233 1.166575 1.406682 11.00000 -1.50000 H21H 2 -0.113540 1.117353 1.441418 11.00000 -1.50000 H21I 2 -0.292248 1.137273 1.348057 11.00000 -1.50000 AFIX 0 C215 1 -0.411383 1.072100 1.132025 11.00000 0.04374 0.06138 = 0.05688 -0.00047 0.00836 0.00298 AFIX 137 H21J 2 -0.468237 1.096424 1.078419 11.00000 -1.50000 H21K 2 -0.448688 1.070679 1.226457 11.00000 -1.50000 H21L 2 -0.448774 1.046393 1.077569 11.00000 -1.50000 AFIX 0 C216 1 -0.055483 1.035202 1.280559 11.00000 0.04922 0.03918 = 0.04142 0.00211 0.00897 0.00431 AFIX 137 H21M 2 -0.093857 1.007751 1.238976 11.00000 -1.50000 H21N 2 -0.092356 1.038071 1.374795 11.00000 -1.50000 H21O 2 0.076120 1.037530 1.292617 11.00000 -1.50000 AFIX 0 C246 1 0.280850 0.961728 1.169709 11.00000 0.04275 0.03013 = 0.03121 0.00150 0.02111 0.00417 AFIX 43 H246 2 0.161369 0.967617 1.183265 11.00000 -1.20000 AFIX 0 C251 1 0.312966 0.948328 1.036088 11.00000 0.03891 0.02537 = 0.02840 0.00471 0.01475 0.00120 C252 1 0.487861 0.938931 1.014988 11.00000 0.03846 0.03210 = 0.02553 -0.00092 0.01124 -0.00259 AFIX 43 H252 2 0.508989 0.929808 0.923363 11.00000 -1.20000 AFIX 0 C253 1 0.629389 0.943181 1.130118 11.00000 0.04264 0.03769 = 0.03411 0.00435 0.01643 -0.00263 AFIX 43 H253 2 0.748676 0.936553 1.117817 11.00000 -1.20000 AFIX 0 C254 1 0.598777 0.957019 1.263250 11.00000 0.04394 0.03420 = 0.03329 0.00270 0.00877 -0.00628 AFIX 43 H254 2 0.697341 0.960067 1.341164 11.00000 -1.20000 AFIX 0 C255 1 0.425631 0.966433 1.283524 11.00000 0.05072 0.03242 = 0.02474 0.00060 0.01681 0.00087 AFIX 43 H255 2 0.405630 0.976079 1.374866 11.00000 -1.20000 HKLF 4 REM XL IN P2(1) REM R1 = 0.0525 for 7446 Fo > 4sig(Fo) and 0.0728 for all 9573 data REM 500 parameters refined using 1 restraints END WGHT 0.0843 0.0000 REM Highest difference peak 0.324, deepest hole -0.427, 1-sigma level 0.065 Q1 1 0.4112 0.8618 0.3811 11.00000 0.05 0.27 Q2 1 -0.2266 1.1113 1.2310 11.00000 0.05 0.26 Q3 1 0.3733 0.7383 0.4556 11.00000 0.05 0.25 Q4 1 0.5064 0.7601 0.6117 11.00000 0.05 0.24 Q5 1 -0.2603 0.9384 0.9344 11.00000 0.05 0.24 Q6 1 -0.0552 0.9638 0.5222 11.00000 0.05 0.24 Q7 1 0.6514 0.7389 0.4004 11.00000 0.05 0.23 Q8 1 0.8659 0.1545 0.8041 11.00000 0.05 0.23 Q9 1 -0.1946 0.9375 1.0338 11.00000 0.05 0.23 Q10 1 0.5031 0.8083 0.3745 11.00000 0.05 0.22 Q11 1 -0.1126 1.0765 1.0709 11.00000 0.05 0.22 Q12 1 -0.0461 0.9428 0.9350 11.00000 0.05 0.22 Q13 1 0.5405 0.9086 0.9244 11.00000 0.05 0.22 Q14 1 0.6388 0.8860 0.5033 11.00000 0.05 0.22 Q15 1 -0.1175 0.9806 1.0987 11.00000 0.05 0.22 Q16 1 0.4709 0.8641 0.2847 11.00000 0.05 0.22 Q17 1 -0.3167 1.0768 1.2169 11.00000 0.05 0.22 Q18 1 0.6421 0.8384 0.6403 11.00000 0.05 0.22 Q19 1 0.4711 0.7430 0.3862 11.00000 0.05 0.21 Q20 1 0.2133 0.9014 0.7954 11.00000 0.05 0.21 ; _cod_data_source_file ol301144a_si_003.cif _cod_data_source_block CDSF _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: data name '_iucr_refine_instruction_details' was replaced with '_iucr_refine_instructions_details' as specified in the replacement file 'data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas ; _cod_original_cell_volume 2220.60(7) _cod_original_formula_sum 'C21 H32 O4 S1 Si1' _cod_database_code 1507747 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _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_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags S15 0.58568(10) 0.87778(2) 0.57636(8) 0.02835(18) Uani 1 1 d . S25 0.12822(11) 0.94124(2) 0.89473(8) 0.02956(18) Uani 1 1 d . Si11 0.53144(13) 0.70969(3) 0.30281(10) 0.0358(2) Uani 1 1 d . Si21 -0.16236(12) 1.07741(3) 1.15783(10) 0.0343(2) Uani 1 1 d . O11 0.5961(4) 0.72856(7) 0.4666(3) 0.0444(6) Uani 1 1 d . O16 0.7765(3) 0.85852(8) 0.9208(2) 0.0391(6) Uani 1 1 d . O21 -0.0969(3) 1.07458(7) 1.0003(2) 0.0389(5) Uani 1 1 d . O26 0.2772(4) 0.97570(8) 0.5963(2) 0.0444(6) Uani 1 1 d . O151 0.7417(3) 0.88652(7) 0.5122(2) 0.0347(5) Uani 1 1 d . O152 0.5282(3) 0.90921(7) 0.6698(2) 0.0364(5) Uani 1 1 d . O251 0.1731(3) 0.90855(7) 0.8009(2) 0.0348(5) Uani 1 1 d . O252 -0.0297(3) 0.93546(7) 0.9595(2) 0.0344(5) Uani 1 1 d . C11 0.5276(5) 0.76322(10) 0.5372(4) 0.0330(7) Uani 1 1 d . C12 0.4475(5) 0.74716(12) 0.6616(4) 0.0445(9) Uani 1 1 d . C13 0.3993(5) 0.78286(12) 0.7518(4) 0.0405(8) Uani 1 1 d . C14 0.4765(4) 0.82042(10) 0.7558(4) 0.0336(7) Uani 1 1 d . C15 0.6306(4) 0.82972(9) 0.6812(3) 0.0283(7) Uani 1 1 d . C16 0.8078(4) 0.83824(10) 0.7952(3) 0.0332(7) Uani 1 1 d . C17 0.8767(5) 0.79345(11) 0.8269(4) 0.0412(8) Uani 1 1 d . C18 0.8543(5) 0.77309(12) 0.6782(4) 0.0443(9) Uani 1 1 d . C19 0.6833(4) 0.79361(9) 0.5859(4) 0.0316(7) Uani 1 1 d . C21 -0.1009(4) 1.03661(10) 0.9171(3) 0.0332(7) Uani 1 1 d . C22 -0.2385(5) 1.04046(12) 0.7781(4) 0.0435(9) Uani 1 1 d . C23 -0.2188(5) 1.00626(12) 0.6746(4) 0.0401(8) Uani 1 1 d . C24 -0.0728(5) 0.98304(11) 0.6796(3) 0.0353(7) Uani 1 1 d . C25 0.0963(4) 0.98997(10) 0.7913(3) 0.0304(7) Uani 1 1 d . C26 0.2623(4) 0.99952(10) 0.7199(3) 0.0316(7) Uani 1 1 d . C27 0.2353(5) 1.04575(11) 0.6808(4) 0.0393(8) Uani 1 1 d . C28 0.1639(5) 1.06531(11) 0.8081(4) 0.0419(8) Uani 1 1 d . C29 0.0863(4) 1.02875(10) 0.8880(4) 0.0325(7) Uani 1 1 d . C111 0.7319(5) 0.71293(11) 0.2114(4) 0.0415(8) Uani 1 1 d . C112 0.8872(6) 0.68696(16) 0.2948(5) 0.0632(12) Uani 1 1 d . C113 0.6854(6) 0.69585(15) 0.0552(4) 0.0565(11) Uani 1 1 d . C114 0.7936(6) 0.75907(14) 0.2054(5) 0.0542(10) Uani 1 1 d . C115 0.4652(7) 0.65412(13) 0.3225(5) 0.0619(12) Uani 1 1 d . C116 0.3390(5) 0.74008(14) 0.2004(5) 0.0540(10) Uani 1 1 d . C151 0.4019(4) 0.86708(9) 0.4362(3) 0.0286(7) Uani 1 1 d . C152 0.4348(5) 0.85777(9) 0.2989(3) 0.0320(7) Uani 1 1 d . C153 0.2890(5) 0.85130(10) 0.1873(4) 0.0380(8) Uani 1 1 d . C154 0.1156(5) 0.85271(11) 0.2152(4) 0.0422(9) Uani 1 1 d . C155 0.0841(5) 0.86203(12) 0.3512(4) 0.0427(8) Uani 1 1 d . C156 0.2273(4) 0.86941(10) 0.4640(4) 0.0344(8) Uani 1 1 d . C211 -0.0860(5) 1.13053(11) 1.2309(4) 0.0431(9) Uani 1 1 d . C212 0.1205(6) 1.13246(13) 1.2624(5) 0.0629(12) Uani 1 1 d . C213 -0.1566(6) 1.16508(11) 1.1205(5) 0.0551(11) Uani 1 1 d . C214 -0.1601(8) 1.13866(15) 1.3692(5) 0.0695(14) Uani 1 1 d . C215 -0.4114(5) 1.07210(14) 1.1320(5) 0.0541(10) Uani 1 1 d . C216 -0.0555(5) 1.03520(11) 1.2806(4) 0.0432(8) Uani 1 1 d . C246 0.2808(5) 0.96173(10) 1.1697(4) 0.0329(7) Uani 1 1 d . C251 0.3130(4) 0.94833(9) 1.0361(3) 0.0298(7) Uani 1 1 d . C252 0.4879(4) 0.93893(10) 1.0150(3) 0.0314(7) Uani 1 1 d . C253 0.6294(5) 0.94318(11) 1.1301(4) 0.0370(7) Uani 1 1 d . C254 0.5988(5) 0.95702(10) 1.2633(4) 0.0369(8) Uani 1 1 d . C255 0.4256(5) 0.96643(10) 1.2835(4) 0.0347(7) Uani 1 1 d . H11 0.4317 0.7778 0.4671 0.040 Uiso 1 1 calc R H13 0.3091 0.7783 0.8089 0.049 Uiso 1 1 calc R H14 0.4317 0.8423 0.8084 0.040 Uiso 1 1 calc R H16 0.8287 0.8819 0.9284 0.059 Uiso 1 1 calc R H19 0.7188 0.8063 0.4979 0.038 Uiso 1 1 calc R H21 -0.1364 1.0127 0.9751 0.040 Uiso 1 1 calc R H23 -0.3185 1.0007 0.5996 0.048 Uiso 1 1 calc R H24 -0.0738 0.9612 0.6107 0.042 Uiso 1 1 calc R H26 0.3130 0.9514 0.6214 0.067 Uiso 1 1 calc R H29 0.1687 1.0240 0.9824 0.039 Uiso 1 1 calc R H11A 0.8471 0.6579 0.3032 0.095 Uiso 1 1 calc R H11B 0.9249 0.6989 0.3915 0.095 Uiso 1 1 calc R H11C 0.9892 0.6874 0.2431 0.095 Uiso 1 1 calc R H11D 0.7935 0.6966 0.0108 0.085 Uiso 1 1 calc R H11E 0.5909 0.7133 -0.0011 0.085 Uiso 1 1 calc R H11F 0.6424 0.6668 0.0571 0.085 Uiso 1 1 calc R H11G 0.8963 0.7606 0.1548 0.081 Uiso 1 1 calc R H11H 0.8297 0.7699 0.3039 0.081 Uiso 1 1 calc R H11I 0.6939 0.7760 0.1537 0.081 Uiso 1 1 calc R H11J 0.5624 0.6394 0.3866 0.093 Uiso 1 1 calc R H11K 0.4437 0.6405 0.2275 0.093 Uiso 1 1 calc R H11L 0.3547 0.6531 0.3637 0.093 Uiso 1 1 calc R H11M 0.2496 0.7452 0.2623 0.081 Uiso 1 1 calc R H11N 0.2829 0.7241 0.1152 0.081 Uiso 1 1 calc R H11O 0.3830 0.7670 0.1698 0.081 Uiso 1 1 calc R H12A 0.5352 0.7285 0.7222 0.053 Uiso 1 1 calc R H12B 0.3379 0.7305 0.6245 0.053 Uiso 1 1 calc R H152 0.5550 0.8559 0.2816 0.038 Uiso 1 1 calc R H153 0.3090 0.8459 0.0922 0.046 Uiso 1 1 calc R H154 0.0166 0.8472 0.1396 0.051 Uiso 1 1 calc R H155 -0.0363 0.8634 0.3682 0.051 Uiso 1 1 calc R H156 0.2061 0.8759 0.5581 0.041 Uiso 1 1 calc R H16A 0.8959 0.8547 0.7497 0.040 Uiso 1 1 calc R H17A 1.0049 0.7935 0.8750 0.049 Uiso 1 1 calc R H17B 0.8043 0.7786 0.8891 0.049 Uiso 1 1 calc R H18A 0.8377 0.7424 0.6856 0.053 Uiso 1 1 calc R H18B 0.9619 0.7784 0.6339 0.053 Uiso 1 1 calc R H21A 0.1593 1.1605 1.2983 0.094 Uiso 1 1 calc R H21B 0.1669 1.1267 1.1735 0.094 Uiso 1 1 calc R H21C 0.1674 1.1114 1.3355 0.094 Uiso 1 1 calc R H21D -0.2889 1.1650 1.1023 0.083 Uiso 1 1 calc R H21E -0.1135 1.1597 1.0300 0.083 Uiso 1 1 calc R H21F -0.1125 1.1925 1.1590 0.083 Uiso 1 1 calc R H21G -0.1222 1.1666 1.4067 0.104 Uiso 1 1 calc R H21H -0.1135 1.1174 1.4414 0.104 Uiso 1 1 calc R H21I -0.2922 1.1373 1.3481 0.104 Uiso 1 1 calc R H21J -0.4682 1.0964 1.0784 0.081 Uiso 1 1 calc R H21K -0.4487 1.0707 1.2265 0.081 Uiso 1 1 calc R H21L -0.4488 1.0464 1.0776 0.081 Uiso 1 1 calc R H21M -0.0939 1.0078 1.2390 0.065 Uiso 1 1 calc R H21N -0.0924 1.0381 1.3748 0.065 Uiso 1 1 calc R H21O 0.0761 1.0375 1.2926 0.065 Uiso 1 1 calc R H22A -0.3616 1.0396 0.8011 0.052 Uiso 1 1 calc R H22B -0.2231 1.0679 0.7325 0.052 Uiso 1 1 calc R H246 0.1614 0.9676 1.1833 0.039 Uiso 1 1 calc R H252 0.5090 0.9298 0.9234 0.038 Uiso 1 1 calc R H253 0.7487 0.9366 1.1178 0.044 Uiso 1 1 calc R H254 0.6973 0.9601 1.3412 0.044 Uiso 1 1 calc R H255 0.4056 0.9761 1.3749 0.042 Uiso 1 1 calc R H26A 0.3750 0.9962 0.7934 0.038 Uiso 1 1 calc R H27A 0.1471 1.0492 0.5899 0.047 Uiso 1 1 calc R H27B 0.3509 1.0589 0.6689 0.047 Uiso 1 1 calc R H28A 0.0684 1.0861 0.7730 0.050 Uiso 1 1 calc R H28B 0.2626 1.0797 0.8740 0.050 Uiso 1 1 calc R 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 S15 0.0320(4) 0.0268(4) 0.0270(4) -0.0016(3) 0.0071(3) -0.0007(3) S25 0.0366(4) 0.0257(4) 0.0290(4) -0.0012(3) 0.0128(3) -0.0018(3) Si11 0.0439(5) 0.0269(4) 0.0380(5) -0.0032(4) 0.0107(4) -0.0055(4) Si21 0.0390(5) 0.0322(5) 0.0324(5) 0.0052(4) 0.0081(4) -0.0031(4) O11 0.0647(16) 0.0312(12) 0.0371(13) 0.0072(11) 0.0084(12) -0.0065(10) O16 0.0457(14) 0.0423(14) 0.0290(12) -0.0065(11) 0.0059(10) -0.0057(10) O21 0.0567(15) 0.0287(11) 0.0343(12) 0.0044(10) 0.0162(11) -0.0044(10) O26 0.0633(17) 0.0392(14) 0.0360(14) 0.0088(12) 0.0235(12) 0.0038(11) O151 0.0361(12) 0.0369(12) 0.0330(12) -0.0063(10) 0.0112(10) 0.0050(10) O152 0.0436(14) 0.0310(12) 0.0346(12) 0.0023(10) 0.0072(11) -0.0061(10) O251 0.0416(13) 0.0262(11) 0.0394(13) 0.0005(9) 0.0148(11) -0.0074(10) O252 0.0353(12) 0.0312(12) 0.0411(13) -0.0018(9) 0.0185(10) -0.0012(10) C11 0.0412(18) 0.0262(15) 0.0336(17) -0.0022(13) 0.0124(15) -0.0031(13) C12 0.056(2) 0.0383(19) 0.042(2) -0.0122(16) 0.0165(17) -0.0025(16) C13 0.046(2) 0.046(2) 0.0325(18) -0.0070(16) 0.0154(16) -0.0003(15) C14 0.0383(18) 0.0332(16) 0.0298(17) 0.0002(14) 0.0078(14) -0.0012(13) C15 0.0326(17) 0.0288(16) 0.0239(15) -0.0044(12) 0.0063(13) -0.0022(12) C16 0.0355(18) 0.0362(17) 0.0274(16) -0.0020(13) 0.0041(14) 0.0013(13) C17 0.040(2) 0.044(2) 0.0381(19) 0.0073(15) 0.0030(16) 0.0037(15) C18 0.043(2) 0.0405(19) 0.047(2) 0.0075(15) 0.0016(17) -0.0017(16) C19 0.0420(19) 0.0262(15) 0.0281(16) 0.0028(13) 0.0099(14) -0.0002(12) C21 0.0407(18) 0.0315(16) 0.0295(16) 0.0005(14) 0.0119(14) -0.0061(13) C22 0.0341(18) 0.053(2) 0.043(2) 0.0081(16) 0.0037(15) -0.0089(17) C23 0.0386(19) 0.0459(19) 0.0343(18) -0.0056(15) 0.0028(15) -0.0079(15) C24 0.0412(19) 0.0382(17) 0.0271(16) -0.0051(15) 0.0077(14) -0.0062(14) C25 0.0393(18) 0.0282(15) 0.0236(15) 0.0009(13) 0.0057(13) -0.0013(12) C26 0.0352(18) 0.0312(16) 0.0295(16) -0.0033(13) 0.0088(14) 0.0014(13) C27 0.0384(18) 0.0352(18) 0.044(2) -0.0026(14) 0.0066(15) 0.0056(15) C28 0.046(2) 0.0329(18) 0.047(2) -0.0090(15) 0.0091(17) 0.0025(15) C29 0.0390(18) 0.0268(15) 0.0309(17) 0.0001(13) 0.0045(14) -0.0010(13) C111 0.045(2) 0.0411(19) 0.0375(19) 0.0008(16) 0.0048(16) -0.0027(15) C112 0.052(3) 0.070(3) 0.066(3) 0.014(2) 0.007(2) 0.004(2) C113 0.066(3) 0.067(3) 0.041(2) -0.005(2) 0.021(2) -0.0092(19) C114 0.059(3) 0.056(2) 0.051(2) -0.016(2) 0.020(2) 0.0010(19) C115 0.090(3) 0.038(2) 0.062(3) -0.016(2) 0.024(2) -0.0057(19) C116 0.043(2) 0.054(2) 0.061(3) 0.0049(18) -0.0022(19) -0.019(2) C151 0.0333(17) 0.0226(14) 0.0306(16) -0.0020(12) 0.0079(13) -0.0007(12) C152 0.0426(19) 0.0249(15) 0.0302(16) 0.0014(13) 0.0110(14) 0.0038(12) C153 0.057(2) 0.0286(16) 0.0278(16) 0.0000(15) 0.0072(16) -0.0027(13) C154 0.048(2) 0.0349(18) 0.0378(19) -0.0029(15) -0.0071(16) 0.0024(15) C155 0.0353(18) 0.048(2) 0.043(2) -0.0017(15) 0.0020(16) 0.0033(16) C156 0.0357(18) 0.0386(18) 0.0289(17) -0.0010(13) 0.0058(14) -0.0010(13) C211 0.059(2) 0.0322(18) 0.0364(19) 0.0070(16) 0.0048(17) -0.0034(14) C212 0.060(3) 0.040(2) 0.081(3) -0.0061(18) -0.010(2) -0.003(2) C213 0.071(3) 0.0292(18) 0.061(3) 0.0079(17) 0.001(2) -0.0005(17) C214 0.106(4) 0.057(3) 0.047(3) 0.019(2) 0.016(2) -0.017(2) C215 0.044(2) 0.061(3) 0.057(2) 0.0030(19) 0.0084(18) 0.000(2) C216 0.049(2) 0.0392(19) 0.041(2) 0.0043(16) 0.0090(17) 0.0021(16) C246 0.0428(19) 0.0301(16) 0.0312(17) 0.0042(14) 0.0211(15) 0.0015(13) C251 0.0389(17) 0.0254(15) 0.0284(16) 0.0012(12) 0.0148(14) 0.0047(12) C252 0.0385(18) 0.0321(16) 0.0255(15) -0.0026(14) 0.0112(13) -0.0009(13) C253 0.0426(19) 0.0377(17) 0.0341(17) -0.0026(15) 0.0164(15) 0.0043(15) C254 0.044(2) 0.0342(17) 0.0333(18) -0.0063(14) 0.0088(15) 0.0027(13) C255 0.051(2) 0.0324(16) 0.0247(16) 0.0009(14) 0.0168(15) 0.0006(13) loop_ _atom_type_symbol _atom_type_radius_bond S 1.02 Si 1.11 O 0.73 C 0.77 H 0.32 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O151 S15 O152 118.40(14) O151 S15 C151 108.23(15) O152 S15 C151 107.89(14) O151 S15 C15 107.68(14) O152 S15 C15 107.38(14) C151 S15 C15 106.70(14) O252 S25 O251 117.88(14) O252 S25 C251 107.28(14) O251 S25 C251 108.36(15) O252 S25 C25 107.12(14) O251 S25 C25 108.05(14) C251 S25 C25 107.76(14) O11 Si11 C115 107.12(18) O11 Si11 C116 111.53(16) C115 Si11 C116 110.4(2) O11 Si11 C111 106.46(15) C115 Si11 C111 110.6(2) C116 Si11 C111 110.56(19) O21 Si21 C215 109.66(17) O21 Si21 C216 110.71(15) C215 Si21 C216 109.29(19) O21 Si21 C211 104.92(15) C215 Si21 C211 111.48(19) C216 Si21 C211 110.73(17) C11 O11 Si11 130.2(2) C16 O16 H16 109.50 C21 O21 Si21 123.7(2) C26 O26 H26 109.50 O11 C11 C12 109.2(3) O11 C11 C19 107.9(3) C12 C11 C19 112.2(3) O11 C11 H11 109.20 C12 C11 H11 109.20 C19 C11 H11 109.20 C11 C12 C13 110.8(3) C11 C12 H12A 109.50 C13 C12 H12A 109.50 C11 C12 H12B 109.50 C13 C12 H12B 109.50 H12A C12 H12B 108.10 C14 C13 C12 123.3(3) C14 C13 H13 118.30 C12 C13 H13 118.30 C13 C14 C15 122.7(3) C13 C14 H14 118.70 C15 C14 H14 118.70 C14 C15 C19 115.2(3) C14 C15 C16 110.4(3) C19 C15 C16 104.3(2) C14 C15 S15 109.8(2) C19 C15 S15 110.6(2) C16 C15 S15 106.0(2) O16 C16 C17 111.6(3) O16 C16 C15 113.7(3) C17 C16 C15 100.8(3) O16 C16 H16A 110.10 C17 C16 H16A 110.10 C15 C16 H16A 110.10 C18 C17 C16 103.9(3) C18 C17 H17A 111.00 C16 C17 H17A 111.00 C18 C17 H17B 111.00 C16 C17 H17B 111.00 H17A C17 H17B 109.00 C17 C18 C19 106.0(3) C17 C18 H18A 110.50 C19 C18 H18A 110.50 C17 C18 H18B 110.50 C19 C18 H18B 110.50 H18A C18 H18B 108.70 C11 C19 C15 112.4(3) C11 C19 C18 114.5(3) C15 C19 C18 105.1(3) C11 C19 H19 108.20 C15 C19 H19 108.20 C18 C19 H19 108.20 O21 C21 C29 108.1(2) O21 C21 C22 110.2(3) C29 C21 C22 111.9(3) O21 C21 H21 108.90 C29 C21 H21 108.90 C22 C21 H21 108.90 C23 C22 C21 111.8(3) C23 C22 H22A 109.20 C21 C22 H22A 109.20 C23 C22 H22B 109.20 C21 C22 H22B 109.20 H22A C22 H22B 107.90 C24 C23 C22 124.6(3) C24 C23 H23 117.70 C22 C23 H23 117.70 C23 C24 C25 122.3(3) C23 C24 H24 118.80 C25 C24 H24 118.80 C24 C25 C29 113.7(3) C24 C25 C26 111.8(3) C29 C25 C26 103.1(2) C24 C25 S25 105.1(2) C29 C25 S25 112.4(2) C26 C25 S25 111.0(2) O26 C26 C27 110.3(3) O26 C26 C25 116.2(3) C27 C26 C25 102.2(3) O26 C26 H26A 109.30 C27 C26 H26A 109.30 C25 C26 H26A 109.30 C26 C27 C28 104.7(3) C26 C27 H27A 110.80 C28 C27 H27A 110.80 C26 C27 H27B 110.80 C28 C27 H27B 110.80 H27A C27 H27B 108.90 C27 C28 C29 106.8(3) C27 C28 H28A 110.40 C29 C28 H28A 110.40 C27 C28 H28B 110.40 C29 C28 H28B 110.40 H28A C28 H28B 108.60 C21 C29 C25 112.8(3) C21 C29 C28 114.2(3) C25 C29 C28 104.6(3) C21 C29 H29 108.40 C25 C29 H29 108.40 C28 C29 H29 108.40 C112 C111 C114 109.0(3) C112 C111 C113 108.6(3) C114 C111 C113 108.5(3) C112 C111 Si11 109.9(3) C114 C111 Si11 110.0(3) C113 C111 Si11 110.7(3) C111 C112 H11A 109.50 C111 C112 H11B 109.50 H11A C112 H11B 109.50 C111 C112 H11C 109.50 H11A C112 H11C 109.50 H11B C112 H11C 109.50 C111 C113 H11D 109.50 C111 C113 H11E 109.50 H11D C113 H11E 109.50 C111 C113 H11F 109.50 H11D C113 H11F 109.50 H11E C113 H11F 109.50 C111 C114 H11G 109.50 C111 C114 H11H 109.50 H11G C114 H11H 109.50 C111 C114 H11I 109.50 H11G C114 H11I 109.50 H11H C114 H11I 109.50 Si11 C115 H11J 109.50 Si11 C115 H11K 109.50 H11J C115 H11K 109.50 Si11 C115 H11L 109.50 H11J C115 H11L 109.50 H11K C115 H11L 109.50 Si11 C116 H11M 109.50 Si11 C116 H11N 109.50 H11M C116 H11N 109.50 Si11 C116 H11O 109.50 H11M C116 H11O 109.50 H11N C116 H11O 109.50 C156 C151 C152 121.3(3) C156 C151 S15 119.4(2) C152 C151 S15 119.2(3) C151 C152 C153 119.0(3) C151 C152 H152 120.50 C153 C152 H152 120.50 C154 C153 C152 119.9(3) C154 C153 H153 120.10 C152 C153 H153 120.10 C155 C154 C153 120.8(3) C155 C154 H154 119.60 C153 C154 H154 119.60 C154 C155 C156 120.5(3) C154 C155 H155 119.70 C156 C155 H155 119.70 C151 C156 C155 118.5(3) C151 C156 H156 120.70 C155 C156 H156 120.70 C214 C211 C212 110.1(4) C214 C211 C213 108.6(3) C212 C211 C213 108.5(3) C214 C211 Si21 109.3(3) C212 C211 Si21 109.9(2) C213 C211 Si21 110.5(2) C211 C212 H21A 109.50 C211 C212 H21B 109.50 H21A C212 H21B 109.50 C211 C212 H21C 109.50 H21A C212 H21C 109.50 H21B C212 H21C 109.50 C211 C213 H21D 109.50 C211 C213 H21E 109.50 H21D C213 H21E 109.50 C211 C213 H21F 109.50 H21D C213 H21F 109.50 H21E C213 H21F 109.50 C211 C214 H21G 109.50 C211 C214 H21H 109.50 H21G C214 H21H 109.50 C211 C214 H21I 109.50 H21G C214 H21I 109.50 H21H C214 H21I 109.50 Si21 C215 H21J 109.50 Si21 C215 H21K 109.50 H21J C215 H21K 109.50 Si21 C215 H21L 109.50 H21J C215 H21L 109.50 H21K C215 H21L 109.50 Si21 C216 H21M 109.50 Si21 C216 H21N 109.50 H21M C216 H21N 109.50 Si21 C216 H21O 109.50 H21M C216 H21O 109.50 H21N C216 H21O 109.50 C251 C246 C255 119.3(3) C251 C246 H246 120.30 C255 C246 H246 120.30 C246 C251 C252 121.0(3) C246 C251 S25 118.8(3) C252 C251 S25 120.2(2) C253 C252 C251 118.7(3) C253 C252 H252 120.60 C251 C252 H252 120.60 C252 C253 C254 120.6(3) C252 C253 H253 119.70 C254 C253 H253 119.70 C255 C254 C253 120.5(3) C255 C254 H254 119.80 C253 C254 H254 119.80 C254 C255 C246 119.8(3) C254 C255 H255 120.10 C246 C255 H255 120.10 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S15 O151 1.442(2) S15 O152 1.449(2) S15 C151 1.765(3) S15 C15 1.819(3) S25 O252 1.442(2) S25 O251 1.444(2) S25 C251 1.758(3) S25 C25 1.825(3) Si11 O11 1.645(3) Si11 C115 1.857(4) Si11 C116 1.862(4) Si11 C111 1.870(4) Si21 O21 1.647(2) Si21 C215 1.855(4) Si21 C216 1.859(4) Si21 C211 1.877(4) O11 C11 1.432(4) O16 C16 1.404(4) O16 H16 0.8400 O21 C21 1.438(4) O26 C26 1.410(4) O26 H26 0.8400 C11 C12 1.500(5) C11 C19 1.526(5) C11 H11 1.0000 C12 C13 1.502(5) C12 H12A 0.9900 C12 H12B 0.9900 C13 C14 1.328(5) C13 H13 0.9500 C14 C15 1.490(4) C14 H14 0.9500 C15 C19 1.553(4) C15 C16 1.579(4) C16 C17 1.529(5) C16 H16A 1.0000 C17 C18 1.523(5) C17 H17A 0.9900 C17 H17B 0.9900 C18 C19 1.562(5) C18 H18A 0.9900 C18 H18B 0.9900 C19 H19 1.0000 C21 C29 1.505(5) C21 C22 1.520(5) C21 H21 1.0000 C22 C23 1.486(5) C22 H22A 0.9900 C22 H22B 0.9900 C23 C24 1.319(5) C23 H23 0.9500 C24 C25 1.515(4) C24 H24 0.9500 C25 C29 1.544(4) C25 C26 1.552(5) C26 C27 1.523(5) C26 H26A 1.0000 C27 C28 1.531(5) C27 H27A 0.9900 C27 H27B 0.9900 C28 C29 1.556(4) C28 H28A 0.9900 C28 H28B 0.9900 C29 H29 1.0000 C111 C112 1.529(5) C111 C114 1.545(5) C111 C113 1.547(5) C112 H11A 0.9800 C112 H11B 0.9800 C112 H11C 0.9800 C113 H11D 0.9800 C113 H11E 0.9800 C113 H11F 0.9800 C114 H11G 0.9800 C114 H11H 0.9800 C114 H11I 0.9800 C115 H11J 0.9800 C115 H11K 0.9800 C115 H11L 0.9800 C116 H11M 0.9800 C116 H11N 0.9800 C116 H11O 0.9800 C151 C156 1.388(5) C151 C152 1.390(4) C152 C153 1.392(5) C152 H152 0.9500 C153 C154 1.379(5) C153 H153 0.9500 C154 C155 1.375(5) C154 H154 0.9500 C155 C156 1.390(5) C155 H155 0.9500 C156 H156 0.9500 C211 C214 1.527(6) C211 C212 1.531(6) C211 C213 1.541(5) C212 H21A 0.9800 C212 H21B 0.9800 C212 H21C 0.9800 C213 H21D 0.9800 C213 H21E 0.9800 C213 H21F 0.9800 C214 H21G 0.9800 C214 H21H 0.9800 C214 H21I 0.9800 C215 H21J 0.9800 C215 H21K 0.9800 C215 H21L 0.9800 C216 H21M 0.9800 C216 H21N 0.9800 C216 H21O 0.9800 C246 C251 1.390(4) C246 C255 1.392(5) C246 H246 0.9500 C251 C252 1.399(4) C252 C253 1.383(5) C252 H252 0.9500 C253 C254 1.386(5) C253 H253 0.9500 C254 C255 1.384(5) C254 H254 0.9500 C255 H255 0.9500 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O16 H16 O252 0.839(2) 2.005(2) 2.842(4) 174.98(14) 1_655 O26 H26 O152 0.839(3) 2.092(2) 2.840(4) 148.3(2) . 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 C115 Si11 O11 C11 -120.7(3) C116 Si11 O11 C11 0.2(3) C111 Si11 O11 C11 120.9(3) C215 Si21 O21 C21 -70.8(3) C216 Si21 O21 C21 49.8(3) C211 Si21 O21 C21 169.3(2) Si11 O11 C11 C12 114.7(3) Si11 O11 C11 C19 -123.1(3) O11 C11 C12 C13 171.5(3) C19 C11 C12 C13 52.0(4) C11 C12 C13 C14 -23.7(5) C12 C13 C14 C15 -5.7(5) C13 C14 C15 C19 5.6(4) C13 C14 C15 C16 -112.2(4) C13 C14 C15 S15 131.2(3) O151 S15 C15 C14 177.2(2) O152 S15 C15 C14 48.7(2) C151 S15 C15 C14 -66.8(2) O151 S15 C15 C19 -54.5(2) O152 S15 C15 C19 177.0(2) C151 S15 C15 C19 61.5(2) O151 S15 C15 C16 58.0(2) O152 S15 C15 C16 -70.5(2) C151 S15 C15 C16 174.0(2) C14 C15 C16 O16 -34.3(3) C19 C15 C16 O16 -158.7(3) S15 C15 C16 O16 84.5(3) C14 C15 C16 C17 85.2(3) C19 C15 C16 C17 -39.1(3) S15 C15 C16 C17 -156.0(2) O16 C16 C17 C18 165.3(3) C15 C16 C17 C18 44.2(3) C16 C17 C18 C19 -33.0(4) O11 C11 C19 C15 -172.7(2) C12 C11 C19 C15 -52.5(4) O11 C11 C19 C18 -53.0(4) C12 C11 C19 C18 67.3(4) C14 C15 C19 C11 23.3(4) C16 C15 C19 C11 144.5(3) S15 C15 C19 C11 -101.9(3) C14 C15 C19 C18 -101.8(3) C16 C15 C19 C18 19.4(3) S15 C15 C19 C18 133.0(2) C17 C18 C19 C11 -116.0(3) C17 C18 C19 C15 7.8(4) Si21 O21 C21 C29 -124.1(2) Si21 O21 C21 C22 113.4(3) O21 C21 C22 C23 167.3(3) C29 C21 C22 C23 47.1(4) C21 C22 C23 C24 -19.1(5) C22 C23 C24 C25 -2.1(6) C23 C24 C25 C29 -5.1(5) C23 C24 C25 C26 -121.3(4) C23 C24 C25 S25 118.2(3) O252 S25 C25 C24 -60.4(2) O251 S25 C25 C24 67.6(2) C251 S25 C25 C24 -175.5(2) O252 S25 C25 C29 63.8(3) O251 S25 C25 C29 -168.3(2) C251 S25 C25 C29 -51.4(3) O252 S25 C25 C26 178.7(2) O251 S25 C25 C26 -53.4(2) C251 S25 C25 C26 63.5(2) C24 C25 C26 O26 -40.6(4) C29 C25 C26 O26 -163.1(3) S25 C25 C26 O26 76.3(3) C24 C25 C26 C27 79.6(3) C29 C25 C26 C27 -42.9(3) S25 C25 C26 C27 -163.5(2) O26 C26 C27 C28 163.0(3) C25 C26 C27 C28 38.8(3) C26 C27 C28 C29 -20.2(4) O21 C21 C29 C25 -176.6(2) C22 C21 C29 C25 -55.2(4) O21 C21 C29 C28 -57.5(3) C22 C21 C29 C28 64.0(4) C24 C25 C29 C21 33.6(4) C26 C25 C29 C21 154.8(3) S25 C25 C29 C21 -85.6(3) C24 C25 C29 C28 -91.0(3) C26 C25 C29 C28 30.2(3) S25 C25 C29 C28 149.8(2) C27 C28 C29 C21 -130.2(3) C27 C28 C29 C25 -6.5(4) O11 Si11 C111 C112 60.1(3) C115 Si11 C111 C112 -56.0(3) C116 Si11 C111 C112 -178.6(3) O11 Si11 C111 C114 -60.0(3) C115 Si11 C111 C114 -176.1(3) C116 Si11 C111 C114 61.3(3) O11 Si11 C111 C113 -180.0(3) C115 Si11 C111 C113 64.0(3) C116 Si11 C111 C113 -58.7(3) O151 S15 C151 C156 -161.8(2) O152 S15 C151 C156 -32.6(3) C15 S15 C151 C156 82.5(3) O151 S15 C151 C152 16.2(3) O152 S15 C151 C152 145.4(2) C15 S15 C151 C152 -99.4(3) C156 C151 C152 C153 1.0(4) S15 C151 C152 C153 -177.0(2) C151 C152 C153 C154 -2.3(5) C152 C153 C154 C155 2.5(5) C153 C154 C155 C156 -1.3(5) C152 C151 C156 C155 0.2(5) S15 C151 C156 C155 178.2(3) C154 C155 C156 C151 -0.1(5) O21 Si21 C211 C214 173.1(3) C215 Si21 C211 C214 54.5(3) C216 Si21 C211 C214 -67.4(3) O21 Si21 C211 C212 -66.0(3) C215 Si21 C211 C212 175.4(3) C216 Si21 C211 C212 53.5(3) O21 Si21 C211 C213 53.7(3) C215 Si21 C211 C213 -64.9(3) C216 Si21 C211 C213 173.2(3) C255 C246 C251 C252 1.0(4) C255 C246 C251 S25 178.4(2) O252 S25 C251 C246 -21.8(3) O251 S25 C251 C246 -150.1(2) C25 S25 C251 C246 93.2(3) O252 S25 C251 C252 155.6(2) O251 S25 C251 C252 27.4(3) C25 S25 C251 C252 -89.3(3) C246 C251 C252 C253 0.1(5) S25 C251 C252 C253 -177.3(2) C251 C252 C253 C254 -0.9(5) C252 C253 C254 C255 0.6(5) C253 C254 C255 C246 0.4(5) C251 C246 C255 C254 -1.2(5) loop_ _cod_related_entry_id _cod_related_entry_code _cod_related_entry_database 1 30651918 ChemSpider 2 139040252 PubChem