#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012836.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_2012836 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o409 _journal_page_last o415 _publ_section_title ; Tetrameric triphenylsilanol, (Ph~3~SiOH)~4~, and the adduct (Ph~3~SiOH)~2~.dimethyl sulfoxide, both at 120 K, and the adduct (Ph~3~SiOH)~4~.1,4-dioxan at 150 K: interplay of O-H...O and C-H...\p(arene) interactions ; loop_ _publ_author_name 'Bowes, Katharine F.' 'Glidewell, Christopher' 'Low, John N.' _chemical_formula_moiety 'C18 H16 O Si' _chemical_formula_sum 'C18 H16 O Si' _chemical_formula_weight 276.40 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.0514(2) _cell_length_b 19.5456(2) _cell_length_c 23.0921(6) _cell_angle_alpha 108.0455(5) _cell_angle_beta 102.7869(6) _cell_angle_gamma 101.3081(8) _cell_volume 6037.06(19) _cell_formula_units_Z 16 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.216 _diffrn_ambient_temperature 120(2) 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Si1 0.47745(5) 0.15333(4) 0.41398(3) 0.01989(16) Uani d . 1 . . Si O1 0.45144(13) 0.15764(10) 0.34238(8) 0.0255(4) Uani d . 1 . . O C111 0.51731(18) 0.06720(15) 0.40610(13) 0.0242(6) Uani d . 1 . . C C112 0.5772(2) 0.05864(18) 0.45673(16) 0.0419(8) Uani d . 1 . . C C113 0.5996(3) -0.0085(2) 0.4506(2) 0.0543(10) Uani d . 1 . . C C114 0.5629(3) -0.06834(19) 0.3934(2) 0.0491(9) Uani d . 1 . . C C115 0.5041(3) -0.06133(18) 0.34248(19) 0.0491(9) Uani d . 1 . . C C116 0.4809(2) 0.00509(16) 0.34837(15) 0.0373(7) Uani d . 1 . . C C121 0.36866(18) 0.14297(14) 0.44064(12) 0.0217(6) Uani d . 1 . . C C122 0.3504(2) 0.20242(16) 0.48343(14) 0.0324(7) Uani d . 1 . . C C123 0.2698(2) 0.19282(18) 0.50312(14) 0.0373(7) Uani d . 1 . . C C124 0.2051(2) 0.12212(18) 0.48016(15) 0.0353(7) Uani d . 1 . . C C125 0.2208(2) 0.06266(17) 0.43685(16) 0.0376(7) Uani d . 1 . . C C126 0.30101(19) 0.07280(15) 0.41726(14) 0.0293(6) Uani d . 1 . . C C131 0.57037(18) 0.24179(14) 0.46987(12) 0.0212(5) Uani d . 1 . . C C132 0.61062(18) 0.29497(15) 0.44698(13) 0.0245(6) Uani d . 1 . . C C133 0.6785(2) 0.36157(15) 0.48755(14) 0.0295(6) Uani d . 1 . . C C134 0.7089(2) 0.37618(16) 0.55262(14) 0.0322(7) Uani d . 1 . . C C135 0.6702(2) 0.32527(17) 0.57649(14) 0.0361(7) Uani d . 1 . . C C136 0.6011(2) 0.25876(16) 0.53598(13) 0.0294(6) Uani d . 1 . . C Si2 0.59350(5) 0.14325(4) 0.21732(4) 0.02684(18) Uani d . 1 . . Si O2 0.49396(13) 0.11341(11) 0.23214(9) 0.0326(5) Uani d . 1 A . O C211 0.5524(3) 0.1466(3) 0.13283(18) 0.0246(19) Uani d PG 0.50 A -1 C C212 0.6203(2) 0.1736(3) 0.1070(3) 0.021(2) Uani d PG 0.50 A -1 C C213 0.5927(3) 0.1741(3) 0.0456(3) 0.030(3) Uani d PG 0.50 A -1 C C214 0.4971(4) 0.1475(3) 0.01000(19) 0.0344(14) Uani d PG 0.50 A -1 C C215 0.4292(2) 0.1205(3) 0.03584(17) 0.0470(18) Uani d PG 0.50 A -1 C C216 0.4569(3) 0.1201(3) 0.09725(17) 0.0354(14) Uani d PG 0.50 A -1 C C21A 0.5658(4) 0.1266(3) 0.13057(16) 0.028(2) Uani d PG 0.50 A -2 C C21B 0.5981(4) 0.1835(2) 0.1096(2) 0.0218(19) Uani d PG 0.50 A -2 C C21C 0.5731(4) 0.1706(2) 0.0447(3) 0.031(2) Uani d PG 0.50 A -2 C C21D 0.5156(4) 0.1008(3) 0.00069(17) 0.0351(14) Uani d PG 0.50 A -2 C C21E 0.4833(4) 0.0439(2) 0.02163(17) 0.056(2) Uani d PG 0.50 A -2 C C21F 0.5083(4) 0.0568(2) 0.08657(19) 0.0491(19) Uani d PG 0.50 A -2 C C221 0.65709(18) 0.24211(15) 0.27275(12) 0.0239(6) Uani d . 1 A . C C222 0.7443(2) 0.26149(16) 0.31902(13) 0.0302(6) Uani d . 1 . . C C223 0.7910(2) 0.33606(17) 0.35880(15) 0.0371(7) Uani d . 1 A . C C224 0.7506(2) 0.39198(17) 0.35338(15) 0.0384(8) Uani d . 1 . . C C225 0.6640(3) 0.37429(17) 0.30951(16) 0.0424(8) Uani d . 1 A . C C226 0.6175(2) 0.30025(17) 0.26954(14) 0.0357(7) Uani d . 1 . . C C231 0.6711(2) 0.08277(16) 0.23139(14) 0.0324(7) Uani d . 1 A . C C232 0.6508(2) 0.03375(19) 0.26283(17) 0.0460(8) Uani d . 1 . . C C233 0.7108(3) -0.0062(2) 0.2800(2) 0.0540(10) Uani d . 1 A . C C234 0.7956(3) 0.0013(2) 0.26572(19) 0.0525(9) Uani d . 1 . . C C235 0.8209(2) 0.0499(2) 0.23523(16) 0.0476(9) Uani d . 1 A . C C236 0.7594(2) 0.09000(19) 0.21897(15) 0.0400(8) Uani d . 1 . . C Si3 0.23806(5) -0.03585(4) 0.13466(3) 0.02541(18) Uani d . 1 . . Si O3 0.30554(13) 0.04381(10) 0.19102(9) 0.0303(4) Uani d . 1 . . O C311 0.2091(3) -0.02936(18) 0.05426(14) 0.0407(8) Uani d . 1 . . C C312 0.2406(2) -0.06641(18) 0.00586(14) 0.0389(7) Uani d . 1 . . C C313 0.2251(3) -0.0575(2) -0.05205(15) 0.0512(9) Uani d . 1 . . C C314 0.1662(3) -0.0165(2) -0.06537(18) 0.0643(11) Uani d . 1 . . C C315 0.1268(3) 0.0193(2) -0.02016(19) 0.0655(11) Uani d . 1 . . C C316 0.1485(3) 0.0125(2) 0.03926(18) 0.0599(10) Uani d . 1 . . C C321 0.1266(2) -0.05628(16) 0.15751(15) 0.0351(7) Uani d . 1 . . C C322 0.0412(3) -0.1029(3) 0.11439(19) 0.0725(14) Uani d . 1 . . C C323 -0.0414(3) -0.1195(3) 0.1325(2) 0.0768(14) Uani d . 1 . . C C324 -0.0382(3) -0.0916(2) 0.1924(2) 0.0564(10) Uani d . 1 . . C C325 0.0429(3) -0.0428(2) 0.2373(2) 0.0704(12) Uani d . 1 . . C C326 0.1255(3) -0.0268(2) 0.22021(17) 0.0544(10) Uani d . 1 . . C C331 0.2972(2) -0.11175(15) 0.13092(12) 0.0264(6) Uani d . 1 . . C C332 0.3961(2) -0.09648(18) 0.14872(14) 0.0338(7) Uani d . 1 . . C C333 0.4400(3) -0.1532(2) 0.13906(16) 0.0490(9) Uani d . 1 . . C C334 0.3847(3) -0.2275(2) 0.11163(15) 0.0527(10) Uani d . 1 . . C C335 0.2880(3) -0.24395(19) 0.09583(15) 0.0514(10) Uani d . 1 . . C C336 0.2438(2) -0.18731(16) 0.10455(14) 0.0361(7) Uani d . 1 . . C Si4 0.22261(5) 0.22199(4) 0.26934(3) 0.02007(16) Uani d . 1 . . Si O4 0.28499(12) 0.16335(10) 0.27703(8) 0.0242(4) Uani d . 1 . . O C411 0.12224(18) 0.20759(14) 0.30388(12) 0.0227(6) Uani d . 1 . . C C412 0.0562(2) 0.24812(15) 0.29956(14) 0.0288(6) Uani d . 1 . . C C413 -0.0158(2) 0.24158(17) 0.32756(15) 0.0344(7) Uani d . 1 . . C C414 -0.0240(2) 0.19355(17) 0.36017(14) 0.0343(7) Uani d . 1 . . C C415 0.0406(2) 0.15329(18) 0.36512(14) 0.0349(7) Uani d . 1 . . C C416 0.1135(2) 0.16039(17) 0.33804(13) 0.0317(7) Uani d . 1 . . C C421 0.1739(2) 0.21037(15) 0.18408(12) 0.0250(6) Uani d . 1 . . C C422 0.0792(2) 0.1769(2) 0.14854(15) 0.0425(8) Uani d . 1 . . C C423 0.0463(2) 0.1738(2) 0.08625(15) 0.0495(9) Uani d . 1 . . C C424 0.1066(3) 0.2033(2) 0.05887(15) 0.0485(9) Uani d . 1 . . C C425 0.1978(3) 0.2357(2) 0.09180(17) 0.0634(12) Uani d . 1 . . C C426 0.2325(3) 0.2400(2) 0.15436(15) 0.0497(9) Uani d . 1 . . C C431 0.30366(18) 0.31934(14) 0.31507(12) 0.0219(6) Uani d . 1 . . C C432 0.2727(2) 0.38028(15) 0.30928(13) 0.0264(6) Uani d . 1 . . C C433 0.3279(2) 0.45403(16) 0.34431(15) 0.0340(7) Uani d . 1 . . C C434 0.4153(2) 0.46787(17) 0.38662(15) 0.0375(7) Uani d . 1 . . C C435 0.4480(2) 0.40932(18) 0.39363(17) 0.0459(9) Uani d . 1 . . C C436 0.3924(2) 0.33576(16) 0.35799(15) 0.0358(7) Uani d . 1 . . C Si5 0.72572(5) 0.72854(4) 0.24699(3) 0.02193(17) Uani d . 1 . . Si O5 0.76372(13) 0.65590(10) 0.24875(9) 0.0303(4) Uani d . 1 . . O C511 0.61172(19) 0.71965(14) 0.26748(12) 0.0234(6) Uani d . 1 . . C C512 0.5353(2) 0.73758(16) 0.23582(14) 0.0301(6) Uani d . 1 . . C C513 0.4532(2) 0.73400(17) 0.25384(15) 0.0355(7) Uani d . 1 . . C C514 0.4459(2) 0.71236(17) 0.30446(14) 0.0350(7) Uani d . 1 . . C C515 0.5201(2) 0.69386(18) 0.33631(14) 0.0393(8) Uani d . 1 . . C C516 0.6018(2) 0.69734(17) 0.31799(14) 0.0359(7) Uani d . 1 . . C C521 0.70708(19) 0.73179(15) 0.16529(13) 0.0267(6) Uani d . 1 . . C C522 0.6974(2) 0.79712(19) 0.15559(16) 0.0408(8) Uani d . 1 . . C C523 0.6779(3) 0.8005(2) 0.09542(18) 0.0535(10) Uani d . 1 . . C C524 0.6665(2) 0.7379(3) 0.04294(17) 0.0526(10) Uani d . 1 . . C C525 0.6773(3) 0.6734(2) 0.05096(16) 0.0555(10) Uani d . 1 . . C C526 0.6974(2) 0.66994(19) 0.11144(15) 0.0417(8) Uani d . 1 . . C C531 0.81832(19) 0.81414(14) 0.30801(13) 0.0233(6) Uani d . 1 . . C C532 0.7974(2) 0.86782(15) 0.35423(14) 0.0302(6) Uani d . 1 . . C C533 0.8676(2) 0.93126(16) 0.39867(15) 0.0347(7) Uani d . 1 . . C C534 0.9605(2) 0.94166(16) 0.39809(15) 0.0366(7) Uani d . 1 . . C C535 0.9835(2) 0.88783(17) 0.35328(16) 0.0410(8) Uani d . 1 . . C C536 0.9131(2) 0.82533(16) 0.30888(14) 0.0328(7) Uani d . 1 . . C Si6 0.94803(5) 0.64166(4) 0.40361(3) 0.01993(16) Uani d . 1 . . Si O6 0.90958(13) 0.64608(10) 0.33280(8) 0.0273(4) Uani d . 1 . . O C611 0.84097(19) 0.62642(13) 0.43149(12) 0.0216(6) Uani d . 1 . . C C612 0.8470(2) 0.65336(16) 0.49630(13) 0.0272(6) Uani d . 1 . . C C613 0.7671(2) 0.63889(17) 0.51640(13) 0.0318(7) Uani d . 1 . . C C614 0.6800(2) 0.59772(16) 0.47306(14) 0.0326(7) Uani d . 1 . . C C615 0.6713(2) 0.57065(16) 0.40793(14) 0.0322(7) Uani d . 1 . . C C616 0.75122(19) 0.58526(15) 0.38818(13) 0.0263(6) Uani d . 1 . . C C621 1.00274(18) 0.56270(13) 0.39625(12) 0.0207(5) Uani d . 1 . . C C622 1.04078(18) 0.54726(14) 0.45015(12) 0.0229(6) Uani d . 1 . . C C623 1.08444(19) 0.49048(14) 0.44648(13) 0.0258(6) Uani d . 1 . . C C624 1.0921(2) 0.44777(15) 0.38821(13) 0.0272(6) Uani d . 1 . . C C625 1.0544(2) 0.46164(15) 0.33437(14) 0.0312(7) Uani d . 1 . . C C626 1.0104(2) 0.51813(15) 0.33784(13) 0.0281(6) Uani d . 1 . . C C631 1.03761(19) 0.73183(14) 0.46028(12) 0.0212(6) Uani d . 1 . . C C632 1.12885(19) 0.73695(15) 0.49492(13) 0.0241(6) Uani d . 1 . . C C633 1.1933(2) 0.80602(16) 0.53602(13) 0.0296(6) Uani d . 1 . . C C634 1.1668(2) 0.87091(16) 0.54216(14) 0.0324(7) Uani d . 1 . . C C635 1.0776(2) 0.86718(16) 0.50844(15) 0.0389(8) Uani d . 1 . . C C636 1.0131(2) 0.79827(15) 0.46758(14) 0.0333(7) Uani d . 1 . . C Si7 1.05659(5) 0.63051(4) 0.20256(3) 0.02512(17) Uani d . 1 . . Si O7 0.96428(14) 0.61221(11) 0.22815(9) 0.0336(5) Uani d . 1 . . O C711 1.1148(2) 0.55408(16) 0.19666(12) 0.0284(6) Uani d . 1 . . C C712 1.0616(2) 0.47895(17) 0.17695(13) 0.0329(7) Uani d . 1 . . C C713 1.1048(3) 0.42185(19) 0.16987(15) 0.0455(9) Uani d . 1 . . C C714 1.2025(3) 0.4386(2) 0.18224(16) 0.0483(9) Uani d . 1 . . C C715 1.2561(3) 0.5119(2) 0.20271(17) 0.0512(9) Uani d . 1 . . C C716 1.2134(2) 0.5682(2) 0.20942(15) 0.0379(7) Uani d . 1 . . C C721 1.13868(19) 0.72177(16) 0.26240(13) 0.0273(6) Uani d . 1 . . C C722 1.1556(2) 0.73770(18) 0.32746(14) 0.0386(8) Uani d . 1 . . C C723 1.2180(2) 0.80466(18) 0.37240(14) 0.0414(8) Uani d . 1 . . C C724 1.2657(2) 0.85680(17) 0.35314(15) 0.0420(8) Uani d . 1 . . C C725 1.2496(3) 0.8424(2) 0.28904(17) 0.0639(12) Uani d . 1 . . C C726 1.1861(3) 0.77664(19) 0.24462(16) 0.0533(10) Uani d . 1 . . C C731 1.0168(2) 0.63611(16) 0.12228(13) 0.0280(6) Uani d . 1 . . C C732 1.0496(3) 0.6027(2) 0.07225(15) 0.0532(10) Uani d . 1 . . C C733 1.0201(3) 0.6097(2) 0.01364(16) 0.0614(11) Uani d . 1 . . C C734 0.9574(3) 0.6480(2) 0.00306(15) 0.0456(8) Uani d . 1 . . C C735 0.9210(3) 0.6787(3) 0.05008(19) 0.0678(13) Uani d . 1 . . C C736 0.9511(3) 0.6738(2) 0.10923(17) 0.0585(11) Uani d . 1 . . C Si8 0.71061(5) 0.45073(4) 0.12315(4) 0.02456(17) Uani d . 1 . . Si O8 0.78499(14) 0.53305(10) 0.17073(9) 0.0340(5) Uani d . 1 . . O C811 0.77582(19) 0.38074(15) 0.13047(13) 0.0266(6) Uani d . 1 . . C C812 0.8067(2) 0.37423(16) 0.19008(14) 0.0324(7) Uani d . 1 . . C C813 0.8555(2) 0.32355(18) 0.19820(15) 0.0384(7) Uani d . 1 . . C C814 0.8755(3) 0.27747(19) 0.14717(18) 0.0489(9) Uani d . 1 . . C C815 0.8465(3) 0.2828(2) 0.08810(17) 0.0536(10) Uani d . 1 . . C C816 0.7968(2) 0.33252(17) 0.07964(15) 0.0395(8) Uani d . 1 . . C C821 0.60403(19) 0.43397(15) 0.15144(13) 0.0260(6) Uani d . 1 . . C C822 0.5417(2) 0.36157(16) 0.12973(14) 0.0312(7) Uani d . 1 . . C C823 0.4656(2) 0.34703(17) 0.15218(15) 0.0356(7) Uani d . 1 . . C C824 0.4495(2) 0.40380(18) 0.19818(16) 0.0391(8) Uani d . 1 . . C C825 0.5095(2) 0.47642(18) 0.22063(15) 0.0386(7) Uani d . 1 . . C C826 0.5856(2) 0.49073(16) 0.19735(14) 0.0329(7) Uani d . 1 . . C C831 0.6772(2) 0.44922(15) 0.03979(13) 0.0283(6) Uani d . 1 . . C C832 0.7471(2) 0.47652(18) 0.01512(15) 0.0398(8) Uani d . 1 . . C C833 0.7244(3) 0.4776(2) -0.04604(16) 0.0475(9) Uani d . 1 . . C C834 0.6315(3) 0.4520(2) -0.08346(17) 0.0525(9) Uani d . 1 . . C C835 0.5608(3) 0.4252(2) -0.06011(17) 0.0583(10) Uani d . 1 . . C C836 0.5840(2) 0.42381(19) 0.00073(15) 0.0426(8) Uani d . 1 . . C H1 0.3963 0.1651 0.3281 0.031 Uiso d R 1 . . H H112 0.6035 0.0996 0.4966 0.050 Uiso calc R 1 . . H H113 0.6405 -0.0129 0.4862 0.065 Uiso calc R 1 . . H H114 0.5781 -0.1142 0.3892 0.059 Uiso calc R 1 . . H H115 0.4791 -0.1024 0.3027 0.059 Uiso calc R 1 . . H H116 0.4394 0.0087 0.3126 0.045 Uiso calc R 1 . . H H122 0.3944 0.2510 0.4996 0.039 Uiso calc R 1 . . H H123 0.2589 0.2344 0.5322 0.045 Uiso calc R 1 . . H H124 0.1504 0.1148 0.4942 0.042 Uiso calc R 1 . . H H125 0.1761 0.0144 0.4204 0.045 Uiso calc R 1 . . H H126 0.3105 0.0312 0.3872 0.035 Uiso calc R 1 . . H H132 0.5908 0.2851 0.4024 0.029 Uiso calc R 1 . . H H133 0.7041 0.3971 0.4710 0.035 Uiso calc R 1 . . H H134 0.7564 0.4213 0.5806 0.039 Uiso calc R 1 . . H H135 0.6908 0.3356 0.6211 0.043 Uiso calc R 1 . . H H136 0.5745 0.2244 0.5533 0.035 Uiso calc R 1 . . H H2 0.4906 0.1321 0.2712 0.039 Uiso d R 1 . . H H21A 0.6856 0.1918 0.1313 0.025 Uiso calc PR 0.50 A -1 H H21B 0.6391 0.1925 0.0279 0.036 Uiso calc PR 0.50 A -1 H H21C 0.4782 0.1478 -0.0320 0.041 Uiso calc PR 0.50 A -1 H H21D 0.3640 0.1023 0.0115 0.056 Uiso calc PR 0.50 A -1 H H21E 0.4105 0.1016 0.1149 0.042 Uiso calc PR 0.50 A -1 H H21F 0.6374 0.2313 0.1397 0.026 Uiso calc PR 0.50 A -2 H H21G 0.5952 0.2095 0.0304 0.038 Uiso calc PR 0.50 A -2 H H21H 0.4985 0.0919 -0.0437 0.042 Uiso calc PR 0.50 A -2 H H21I 0.4440 -0.0039 -0.0084 0.067 Uiso calc PR 0.50 A -2 H H21J 0.4862 0.0179 0.1009 0.059 Uiso calc PR 0.50 A -2 H H222 0.7725 0.2232 0.3235 0.036 Uiso calc R 1 A . H H223 0.8508 0.3483 0.3897 0.045 Uiso calc R 1 . . H H224 0.7828 0.4428 0.3801 0.046 Uiso calc R 1 A . H H225 0.6356 0.4128 0.3063 0.051 Uiso calc R 1 . . H H226 0.5573 0.2888 0.2393 0.043 Uiso calc R 1 A . H H232 0.5926 0.0277 0.2729 0.055 Uiso calc R 1 A . H H233 0.6939 -0.0387 0.3015 0.065 Uiso calc R 1 . . H H234 0.8369 -0.0268 0.2768 0.063 Uiso calc R 1 A . H H235 0.8795 0.0555 0.2257 0.057 Uiso calc R 1 . . H H236 0.7775 0.1236 0.1987 0.048 Uiso calc R 1 A . H H3 0.3657 0.0615 0.1944 0.036 Uiso d R 1 . . H H312 0.2754 -0.1004 0.0126 0.047 Uiso calc R 1 . . H H313 0.2551 -0.0797 -0.0821 0.061 Uiso calc R 1 . . H H314 0.1518 -0.0123 -0.1061 0.077 Uiso calc R 1 . . H H315 0.0855 0.0481 -0.0295 0.079 Uiso calc R 1 . . H H316 0.1214 0.0370 0.0703 0.072 Uiso calc R 1 . . H H322 0.0377 -0.1248 0.0707 0.087 Uiso calc R 1 . . H H323 -0.0995 -0.1511 0.1012 0.092 Uiso calc R 1 . . H H324 -0.0931 -0.1056 0.2047 0.068 Uiso calc R 1 . . H H325 0.0433 -0.0196 0.2802 0.084 Uiso calc R 1 . . H H326 0.1828 0.0051 0.2524 0.065 Uiso calc R 1 . . H H332 0.4343 -0.0457 0.1680 0.041 Uiso calc R 1 . . H H333 0.5074 -0.1413 0.1511 0.059 Uiso calc R 1 . . H H334 0.4141 -0.2669 0.1039 0.063 Uiso calc R 1 . . H H335 0.2505 -0.2949 0.0786 0.062 Uiso calc R 1 . . H H336 0.1763 -0.1999 0.0925 0.043 Uiso calc R 1 . . H H4 0.2814 0.1222 0.2459 0.029 Uiso d R 1 . . H H412 0.0607 0.2811 0.2768 0.035 Uiso calc R 1 . . H H413 -0.0596 0.2702 0.3243 0.041 Uiso calc R 1 . . H H414 -0.0738 0.1883 0.3790 0.041 Uiso calc R 1 . . H H415 0.0351 0.1200 0.3875 0.042 Uiso calc R 1 . . H H416 0.1581 0.1327 0.3428 0.038 Uiso calc R 1 . . H H422 0.0359 0.1558 0.1670 0.051 Uiso calc R 1 . . H H423 -0.0190 0.1507 0.0628 0.059 Uiso calc R 1 . . H H424 0.0837 0.2009 0.0163 0.058 Uiso calc R 1 . . H H425 0.2400 0.2562 0.0724 0.076 Uiso calc R 1 . . H H426 0.2980 0.2638 0.1770 0.060 Uiso calc R 1 . . H H432 0.2120 0.3711 0.2805 0.032 Uiso calc R 1 . . H H433 0.3054 0.4945 0.3390 0.041 Uiso calc R 1 . . H H434 0.4531 0.5181 0.4111 0.045 Uiso calc R 1 . . H H435 0.5086 0.4190 0.4228 0.055 Uiso calc R 1 . . H H436 0.4159 0.2957 0.3632 0.043 Uiso calc R 1 . . H H5 0.8098 0.6637 0.2831 0.036 Uiso d R 1 . . H H512 0.5394 0.7527 0.2009 0.036 Uiso calc R 1 . . H H513 0.4018 0.7465 0.2313 0.043 Uiso calc R 1 . . H H514 0.3899 0.7103 0.3172 0.042 Uiso calc R 1 . . H H515 0.5154 0.6786 0.3710 0.047 Uiso calc R 1 . . H H516 0.6525 0.6842 0.3404 0.043 Uiso calc R 1 . . H H522 0.7044 0.8405 0.1913 0.049 Uiso calc R 1 . . H H523 0.6724 0.8460 0.0902 0.064 Uiso calc R 1 . . H H524 0.6512 0.7397 0.0013 0.063 Uiso calc R 1 . . H H525 0.6710 0.6306 0.0150 0.067 Uiso calc R 1 . . H H526 0.7047 0.6246 0.1163 0.050 Uiso calc R 1 . . H H532 0.7337 0.8610 0.3555 0.036 Uiso calc R 1 . . H H533 0.8515 0.9676 0.4296 0.042 Uiso calc R 1 . . H H534 1.0085 0.9854 0.4282 0.044 Uiso calc R 1 . . H H535 1.0477 0.8940 0.3532 0.049 Uiso calc R 1 . . H H536 0.9295 0.7890 0.2782 0.039 Uiso calc R 1 . . H H6 0.9413 0.6400 0.3047 0.033 Uiso d R 1 . . H H612 0.9068 0.6821 0.5272 0.033 Uiso calc R 1 . . H H613 0.7731 0.6578 0.5607 0.038 Uiso calc R 1 . . H H614 0.6259 0.5876 0.4872 0.039 Uiso calc R 1 . . H H615 0.6111 0.5425 0.3774 0.039 Uiso calc R 1 . . H H616 0.7447 0.5667 0.3438 0.032 Uiso calc R 1 . . H H622 1.0366 0.5764 0.4904 0.027 Uiso calc R 1 . . H H623 1.1091 0.4808 0.4838 0.031 Uiso calc R 1 . . H H624 1.1229 0.4094 0.3855 0.033 Uiso calc R 1 . . H H625 1.0586 0.4321 0.2943 0.037 Uiso calc R 1 . . H H626 0.9851 0.5269 0.3002 0.034 Uiso calc R 1 . . H H632 1.1476 0.6924 0.4904 0.029 Uiso calc R 1 . . H H633 1.2549 0.8083 0.5595 0.036 Uiso calc R 1 . . H H634 1.2103 0.9182 0.5698 0.039 Uiso calc R 1 . . H H635 1.0595 0.9120 0.5130 0.047 Uiso calc R 1 . . H H636 0.9516 0.7967 0.4444 0.040 Uiso calc R 1 . . H H7 0.9096 0.5843 0.1993 0.040 Uiso d R 1 . . H H712 0.9945 0.4670 0.1683 0.040 Uiso calc R 1 . . H H713 1.0676 0.3713 0.1566 0.055 Uiso calc R 1 . . H H714 1.2323 0.3994 0.1766 0.058 Uiso calc R 1 . . H H715 1.3233 0.5234 0.2123 0.061 Uiso calc R 1 . . H H716 1.2517 0.6185 0.2231 0.046 Uiso calc R 1 . . H H722 1.1237 0.7019 0.3414 0.046 Uiso calc R 1 . . H H723 1.2279 0.8146 0.4166 0.050 Uiso calc R 1 . . H H724 1.3095 0.9024 0.3839 0.050 Uiso calc R 1 . . H H725 1.2824 0.8782 0.2754 0.077 Uiso calc R 1 . . H H726 1.1743 0.7684 0.2005 0.064 Uiso calc R 1 . . H H732 1.0931 0.5744 0.0782 0.064 Uiso calc R 1 . . H H733 1.0447 0.5871 -0.0196 0.074 Uiso calc R 1 . . H H734 0.9388 0.6534 -0.0370 0.055 Uiso calc R 1 . . H H735 0.8743 0.7038 0.0423 0.081 Uiso calc R 1 . . H H736 0.9258 0.6970 0.1419 0.070 Uiso calc R 1 . . H H8 0.7645 0.5715 0.1875 0.041 Uiso d R 1 . . H H812 0.7935 0.4057 0.2258 0.039 Uiso calc R 1 . . H H813 0.8754 0.3204 0.2391 0.046 Uiso calc R 1 . . H H814 0.9090 0.2423 0.1526 0.059 Uiso calc R 1 . . H H815 0.8611 0.2517 0.0529 0.064 Uiso calc R 1 . . H H816 0.7761 0.3343 0.0383 0.047 Uiso calc R 1 . . H H822 0.5524 0.3216 0.0987 0.037 Uiso calc R 1 . . H H823 0.4238 0.2976 0.1360 0.043 Uiso calc R 1 . . H H824 0.3977 0.3933 0.2144 0.047 Uiso calc R 1 . . H H825 0.4984 0.5160 0.2518 0.046 Uiso calc R 1 . . H H826 0.6263 0.5405 0.2130 0.039 Uiso calc R 1 . . H H832 0.8117 0.4947 0.0408 0.048 Uiso calc R 1 . . H H833 0.7731 0.4962 -0.0620 0.057 Uiso calc R 1 . . H H834 0.6157 0.4526 -0.1254 0.063 Uiso calc R 1 . . H H835 0.4963 0.4077 -0.0859 0.070 Uiso calc R 1 . . H H836 0.5347 0.4050 0.0162 0.051 Uiso calc R 1 . . H 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 Si1 0.0178(4) 0.0215(4) 0.0181(4) 0.0040(3) 0.0047(3) 0.0059(3) O1 0.0219(10) 0.0329(10) 0.0210(9) 0.0081(8) 0.0045(8) 0.0100(8) C111 0.0184(13) 0.0269(14) 0.0296(15) 0.0054(11) 0.0113(12) 0.0112(12) C112 0.0437(19) 0.0376(18) 0.0420(19) 0.0155(15) 0.0043(16) 0.0151(16) C113 0.053(2) 0.052(2) 0.073(3) 0.0280(19) 0.015(2) 0.039(2) C114 0.046(2) 0.0343(18) 0.088(3) 0.0223(16) 0.037(2) 0.032(2) C115 0.059(2) 0.0251(16) 0.064(2) 0.0128(16) 0.028(2) 0.0094(17) C116 0.0411(18) 0.0298(16) 0.0403(18) 0.0115(14) 0.0138(15) 0.0102(14) C121 0.0207(13) 0.0248(13) 0.0197(13) 0.0065(11) 0.0047(11) 0.0094(11) C122 0.0281(15) 0.0299(15) 0.0311(16) 0.0042(12) 0.0094(13) 0.0026(13) C123 0.0315(17) 0.0475(19) 0.0324(17) 0.0138(15) 0.0162(14) 0.0081(15) C124 0.0243(15) 0.0521(19) 0.0388(17) 0.0119(14) 0.0160(14) 0.0241(16) C125 0.0271(16) 0.0325(16) 0.052(2) 0.0021(13) 0.0116(15) 0.0187(16) C126 0.0244(15) 0.0246(14) 0.0387(16) 0.0051(12) 0.0108(13) 0.0117(13) C131 0.0171(13) 0.0232(13) 0.0235(13) 0.0070(11) 0.0066(11) 0.0078(11) C132 0.0214(14) 0.0282(14) 0.0233(14) 0.0089(12) 0.0064(12) 0.0077(12) C133 0.0270(15) 0.0252(14) 0.0359(16) 0.0036(12) 0.0139(13) 0.0104(13) C134 0.0258(15) 0.0276(15) 0.0318(16) -0.0012(12) 0.0111(13) -0.0005(13) C135 0.0314(16) 0.0419(18) 0.0235(15) -0.0007(14) 0.0103(13) 0.0025(14) C136 0.0262(15) 0.0337(15) 0.0256(15) 0.0003(12) 0.0106(13) 0.0104(13) Si2 0.0234(4) 0.0298(4) 0.0208(4) 0.0000(3) 0.0078(3) 0.0045(3) O2 0.0254(10) 0.0390(11) 0.0262(10) 0.0001(9) 0.0098(9) 0.0065(9) C211 0.023(4) 0.025(4) 0.013(3) 0.001(3) 0.003(3) -0.005(3) C212 0.017(4) 0.021(3) 0.030(4) 0.015(3) 0.012(3) 0.006(3) C213 0.032(4) 0.027(5) 0.039(6) 0.015(3) 0.019(4) 0.013(5) C214 0.047(4) 0.037(4) 0.019(3) 0.010(3) 0.010(3) 0.011(3) C215 0.024(3) 0.069(5) 0.035(4) -0.002(3) -0.007(3) 0.022(4) C216 0.020(3) 0.050(4) 0.031(3) -0.002(3) 0.004(3) 0.019(3) C21A 0.024(4) 0.032(4) 0.034(4) 0.007(3) 0.010(3) 0.017(3) C21B 0.022(3) 0.015(3) 0.029(4) 0.011(3) 0.011(3) 0.004(3) C21C 0.039(5) 0.035(6) 0.023(6) 0.011(4) 0.008(4) 0.015(5) C21D 0.047(4) 0.039(4) 0.022(3) 0.019(3) 0.016(3) 0.009(3) C21E 0.078(5) 0.040(4) 0.025(3) -0.013(4) 0.013(4) 0.001(3) C21F 0.067(5) 0.031(3) 0.032(4) -0.012(3) 0.013(3) 0.007(3) C221 0.0205(14) 0.0303(14) 0.0226(14) 0.0055(11) 0.0098(12) 0.0107(12) C222 0.0250(15) 0.0299(15) 0.0295(15) 0.0070(12) 0.0055(13) 0.0050(13) C223 0.0278(16) 0.0375(17) 0.0312(16) 0.0015(14) 0.0038(14) 0.0013(14) C224 0.048(2) 0.0285(16) 0.0321(17) 0.0007(15) 0.0146(16) 0.0071(14) C225 0.060(2) 0.0288(16) 0.0400(19) 0.0158(16) 0.0131(18) 0.0141(15) C226 0.0360(17) 0.0375(17) 0.0299(16) 0.0137(14) 0.0007(14) 0.0120(14) C231 0.0329(16) 0.0273(15) 0.0280(15) 0.0035(13) 0.0132(13) -0.0013(13) C232 0.0396(19) 0.0442(19) 0.060(2) 0.0132(16) 0.0224(18) 0.0205(18) C233 0.048(2) 0.043(2) 0.075(3) 0.0152(17) 0.020(2) 0.026(2) C234 0.055(2) 0.0387(19) 0.066(2) 0.0200(17) 0.024(2) 0.0139(18) C235 0.0390(19) 0.053(2) 0.0410(19) 0.0158(17) 0.0165(16) -0.0006(17) C236 0.0393(18) 0.0434(18) 0.0328(17) 0.0111(15) 0.0146(15) 0.0061(15) Si3 0.0250(4) 0.0265(4) 0.0195(4) 0.0083(3) 0.0054(3) 0.0018(3) O3 0.0223(10) 0.0290(10) 0.0291(11) 0.0021(8) 0.0089(9) -0.0009(9) C311 0.060(2) 0.0396(18) 0.0273(16) 0.0285(17) 0.0139(16) 0.0103(14) C312 0.0472(19) 0.0433(18) 0.0301(16) 0.0210(16) 0.0161(15) 0.0106(15) C313 0.069(3) 0.068(2) 0.0287(18) 0.041(2) 0.0216(18) 0.0169(18) C314 0.094(3) 0.061(2) 0.036(2) 0.026(2) 0.020(2) 0.0130(19) C315 0.081(3) 0.067(3) 0.048(2) 0.031(2) 0.012(2) 0.019(2) C316 0.075(3) 0.065(3) 0.040(2) 0.030(2) 0.019(2) 0.0131(19) C321 0.0241(15) 0.0279(15) 0.0362(17) 0.0061(12) 0.0017(13) -0.0049(13) C322 0.039(2) 0.111(4) 0.039(2) 0.001(2) 0.0140(18) 0.001(2) C323 0.031(2) 0.118(4) 0.054(3) -0.009(2) 0.0060(19) 0.018(3) C324 0.052(2) 0.043(2) 0.070(3) 0.0041(18) 0.032(2) 0.013(2) C325 0.065(3) 0.079(3) 0.056(2) -0.005(2) 0.036(2) 0.013(2) C326 0.043(2) 0.066(2) 0.042(2) -0.0061(18) 0.0147(17) 0.0165(19) C331 0.0353(16) 0.0280(14) 0.0180(13) 0.0119(13) 0.0103(12) 0.0080(12) C332 0.0352(17) 0.0384(17) 0.0341(16) 0.0160(14) 0.0124(14) 0.0168(14) C333 0.054(2) 0.072(3) 0.044(2) 0.042(2) 0.0222(18) 0.032(2) C334 0.095(3) 0.057(2) 0.0287(18) 0.056(2) 0.024(2) 0.0200(17) C335 0.098(3) 0.0310(17) 0.0245(17) 0.022(2) 0.0143(19) 0.0095(14) C336 0.0471(19) 0.0314(16) 0.0248(15) 0.0075(14) 0.0101(14) 0.0063(13) Si4 0.0181(4) 0.0201(4) 0.0197(4) 0.0052(3) 0.0042(3) 0.0056(3) O4 0.0243(10) 0.0225(9) 0.0232(9) 0.0104(8) 0.0053(8) 0.0040(8) C411 0.0179(13) 0.0225(13) 0.0221(13) 0.0024(11) 0.0032(11) 0.0047(11) C412 0.0261(15) 0.0281(15) 0.0329(16) 0.0068(12) 0.0119(13) 0.0107(13) C413 0.0278(16) 0.0357(16) 0.0400(17) 0.0129(13) 0.0133(14) 0.0100(14) C414 0.0269(16) 0.0436(18) 0.0310(16) 0.0064(14) 0.0120(14) 0.0118(14) C415 0.0315(16) 0.0485(18) 0.0314(16) 0.0110(14) 0.0119(14) 0.0222(15) C416 0.0290(16) 0.0402(17) 0.0272(15) 0.0113(13) 0.0077(13) 0.0141(14) C421 0.0292(15) 0.0234(13) 0.0205(13) 0.0080(12) 0.0061(12) 0.0064(12) C422 0.0270(16) 0.062(2) 0.0286(16) 0.0058(15) 0.0074(14) 0.0084(16) C423 0.0333(18) 0.069(2) 0.0304(18) 0.0180(17) -0.0028(15) 0.0044(18) C424 0.071(3) 0.049(2) 0.0237(16) 0.0218(19) 0.0080(18) 0.0136(16) C425 0.079(3) 0.064(2) 0.0317(19) -0.014(2) 0.012(2) 0.0221(18) C426 0.046(2) 0.057(2) 0.0285(17) -0.0122(17) 0.0061(16) 0.0118(16) C431 0.0224(14) 0.0216(13) 0.0221(13) 0.0059(11) 0.0105(12) 0.0064(11) C432 0.0238(14) 0.0266(14) 0.0270(15) 0.0074(12) 0.0073(12) 0.0076(12) C433 0.0367(17) 0.0246(15) 0.0414(18) 0.0100(13) 0.0164(15) 0.0092(14) C434 0.0331(17) 0.0264(15) 0.0425(18) 0.0016(13) 0.0096(15) 0.0043(14) C435 0.0287(17) 0.0346(18) 0.053(2) 0.0024(14) -0.0071(16) 0.0051(16) C436 0.0252(15) 0.0236(15) 0.0480(19) 0.0077(12) -0.0023(14) 0.0079(14) Si5 0.0201(4) 0.0193(4) 0.0227(4) 0.0063(3) 0.0041(3) 0.0041(3) O5 0.0280(10) 0.0245(10) 0.0333(11) 0.0121(8) 0.0024(9) 0.0058(9) C511 0.0242(14) 0.0151(12) 0.0248(14) 0.0020(11) 0.0056(12) 0.0028(11) C512 0.0252(15) 0.0375(16) 0.0316(16) 0.0083(13) 0.0107(13) 0.0173(14) C513 0.0236(15) 0.0453(18) 0.0388(17) 0.0095(14) 0.0091(14) 0.0174(15) C514 0.0253(15) 0.0408(17) 0.0338(16) 0.0008(13) 0.0140(14) 0.0088(14) C515 0.0436(19) 0.0502(19) 0.0295(16) 0.0117(16) 0.0176(15) 0.0184(15) C516 0.0371(18) 0.0423(18) 0.0328(16) 0.0162(14) 0.0106(14) 0.0172(15) C521 0.0198(14) 0.0306(15) 0.0285(15) 0.0069(12) 0.0067(12) 0.0098(13) C522 0.047(2) 0.0432(18) 0.0466(19) 0.0172(16) 0.0263(17) 0.0242(16) C523 0.055(2) 0.074(3) 0.061(2) 0.030(2) 0.031(2) 0.047(2) C524 0.0362(19) 0.096(3) 0.038(2) 0.021(2) 0.0137(16) 0.038(2) C525 0.056(2) 0.072(3) 0.0264(18) 0.018(2) 0.0050(17) 0.0076(18) C526 0.048(2) 0.0419(18) 0.0299(17) 0.0155(16) 0.0057(15) 0.0083(15) C531 0.0266(14) 0.0178(13) 0.0252(14) 0.0073(11) 0.0078(12) 0.0068(11) C532 0.0246(15) 0.0239(14) 0.0364(16) 0.0040(12) 0.0095(13) 0.0053(13) C533 0.0383(18) 0.0217(14) 0.0384(17) 0.0056(13) 0.0125(15) 0.0044(13) C534 0.0338(17) 0.0226(14) 0.0395(18) -0.0037(13) 0.0033(15) 0.0055(14) C535 0.0263(16) 0.0350(17) 0.052(2) -0.0006(13) 0.0119(16) 0.0094(16) C536 0.0283(16) 0.0285(15) 0.0371(17) 0.0064(13) 0.0119(14) 0.0058(13) Si6 0.0219(4) 0.0185(3) 0.0174(4) 0.0056(3) 0.0051(3) 0.0046(3) O6 0.0323(11) 0.0288(10) 0.0200(9) 0.0071(8) 0.0079(8) 0.0090(8) C611 0.0270(14) 0.0156(12) 0.0219(13) 0.0081(11) 0.0061(12) 0.0062(11) C612 0.0272(15) 0.0317(15) 0.0216(14) 0.0102(12) 0.0063(12) 0.0080(12) C613 0.0394(18) 0.0396(17) 0.0234(15) 0.0164(14) 0.0168(14) 0.0126(13) C614 0.0333(16) 0.0334(16) 0.0383(17) 0.0114(13) 0.0195(15) 0.0154(14) C615 0.0284(15) 0.0308(15) 0.0314(16) 0.0012(12) 0.0074(13) 0.0090(13) C616 0.0299(15) 0.0247(14) 0.0220(14) 0.0057(12) 0.0084(12) 0.0064(12) C621 0.0187(13) 0.0157(12) 0.0226(13) 0.0012(10) 0.0048(11) 0.0038(11) C622 0.0221(14) 0.0234(13) 0.0237(14) 0.0051(11) 0.0084(12) 0.0093(12) C623 0.0292(15) 0.0217(13) 0.0289(15) 0.0061(12) 0.0086(13) 0.0136(12) C624 0.0287(15) 0.0201(13) 0.0347(16) 0.0084(12) 0.0120(13) 0.0101(12) C625 0.0408(17) 0.0234(14) 0.0259(15) 0.0134(13) 0.0098(14) 0.0023(12) C626 0.0353(16) 0.0250(14) 0.0212(14) 0.0092(12) 0.0065(13) 0.0059(12) C631 0.0252(14) 0.0194(13) 0.0172(13) 0.0056(11) 0.0080(11) 0.0037(11) C632 0.0230(14) 0.0203(13) 0.0285(14) 0.0059(11) 0.0090(12) 0.0077(12) C633 0.0227(14) 0.0339(16) 0.0267(15) 0.0031(12) 0.0066(12) 0.0075(13) C634 0.0328(16) 0.0240(15) 0.0268(15) -0.0006(12) 0.0029(13) 0.0007(12) C635 0.0441(19) 0.0195(14) 0.0393(18) 0.0064(13) 0.0013(16) 0.0022(13) C636 0.0313(16) 0.0237(14) 0.0355(17) 0.0078(12) 0.0000(14) 0.0057(13) Si7 0.0206(4) 0.0342(4) 0.0208(4) 0.0056(3) 0.0083(3) 0.0104(3) O7 0.0237(10) 0.0472(12) 0.0316(11) 0.0084(9) 0.0124(9) 0.0153(10) C711 0.0279(15) 0.0405(16) 0.0193(14) 0.0098(13) 0.0086(12) 0.0134(13) C712 0.0325(16) 0.0385(17) 0.0249(15) 0.0082(14) 0.0095(13) 0.0084(13) C713 0.068(3) 0.0398(18) 0.0302(17) 0.0173(18) 0.0174(17) 0.0121(15) C714 0.063(3) 0.065(2) 0.041(2) 0.042(2) 0.0238(18) 0.0307(19) C715 0.040(2) 0.080(3) 0.054(2) 0.031(2) 0.0197(18) 0.040(2) C716 0.0282(16) 0.054(2) 0.0412(18) 0.0147(15) 0.0130(15) 0.0264(16) C721 0.0240(14) 0.0345(15) 0.0234(14) 0.0079(12) 0.0070(12) 0.0112(13) C722 0.0364(17) 0.0454(18) 0.0274(16) -0.0045(14) 0.0095(14) 0.0150(15) C723 0.0443(19) 0.0469(19) 0.0238(16) 0.0030(16) 0.0074(15) 0.0089(15) C724 0.051(2) 0.0264(16) 0.0369(18) 0.0041(14) 0.0027(16) 0.0078(14) C725 0.083(3) 0.045(2) 0.043(2) -0.020(2) 0.004(2) 0.0219(18) C726 0.069(3) 0.048(2) 0.0294(17) -0.0106(18) 0.0104(18) 0.0158(16) C731 0.0246(14) 0.0328(15) 0.0251(14) 0.0054(12) 0.0085(12) 0.0097(13) C732 0.071(3) 0.081(3) 0.0328(18) 0.051(2) 0.0267(18) 0.0289(19) C733 0.095(3) 0.082(3) 0.0302(19) 0.052(3) 0.033(2) 0.026(2) C734 0.055(2) 0.054(2) 0.0269(17) 0.0122(18) 0.0079(16) 0.0202(16) C735 0.082(3) 0.107(3) 0.062(3) 0.069(3) 0.036(2) 0.060(3) C736 0.082(3) 0.091(3) 0.045(2) 0.063(3) 0.040(2) 0.043(2) Si8 0.0244(4) 0.0198(4) 0.0227(4) 0.0023(3) 0.0070(3) 0.0014(3) O8 0.0352(11) 0.0218(10) 0.0332(11) 0.0016(9) 0.0106(9) -0.0017(9) C811 0.0236(14) 0.0218(13) 0.0268(15) 0.0004(11) 0.0077(12) 0.0026(12) C812 0.0301(16) 0.0341(16) 0.0308(16) 0.0064(13) 0.0112(13) 0.0094(14) C813 0.0340(17) 0.0465(19) 0.0372(18) 0.0094(15) 0.0078(15) 0.0220(16) C814 0.054(2) 0.0402(19) 0.057(2) 0.0235(17) 0.0142(19) 0.0190(18) C815 0.077(3) 0.050(2) 0.039(2) 0.039(2) 0.0222(19) 0.0079(17) C816 0.057(2) 0.0367(17) 0.0268(16) 0.0218(16) 0.0143(15) 0.0071(14) C821 0.0214(14) 0.0267(14) 0.0251(14) 0.0047(11) 0.0041(12) 0.0065(12) C822 0.0276(15) 0.0267(15) 0.0313(16) 0.0026(12) 0.0053(13) 0.0057(13) C823 0.0262(16) 0.0344(16) 0.0412(18) 0.0013(13) 0.0047(14) 0.0157(15) C824 0.0237(16) 0.0491(19) 0.052(2) 0.0112(14) 0.0161(15) 0.0258(17) C825 0.0291(16) 0.0411(18) 0.0430(19) 0.0116(14) 0.0135(15) 0.0095(15) C826 0.0260(15) 0.0296(15) 0.0337(16) 0.0013(12) 0.0064(13) 0.0053(13) C831 0.0351(16) 0.0204(13) 0.0247(14) 0.0074(12) 0.0075(13) 0.0036(12) C832 0.0382(18) 0.0440(18) 0.0362(18) 0.0093(15) 0.0130(15) 0.0136(15) C833 0.057(2) 0.054(2) 0.0385(19) 0.0156(18) 0.0246(18) 0.0187(17) C834 0.066(3) 0.062(2) 0.0332(18) 0.017(2) 0.0159(19) 0.0225(18) C835 0.051(2) 0.070(3) 0.040(2) 0.0010(19) -0.0028(18) 0.024(2) C836 0.0405(19) 0.0487(19) 0.0342(18) 0.0046(16) 0.0079(16) 0.0170(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 O1 . 1.6452(18) y Si1 C111 . 1.866(3) no Si1 C131 . 1.866(3) no Si1 C121 . 1.869(3) no O1 H1 . 0.8800 no C111 C112 . 1.386(4) no C111 C116 . 1.401(4) no C112 C113 . 1.391(5) no C112 H112 . 0.9500 no C113 C114 . 1.373(5) no C113 H113 . 0.9500 no C114 C115 . 1.368(5) no C114 H114 . 0.9500 no C115 C116 . 1.384(4) no C115 H115 . 0.9500 no C116 H116 . 0.9500 no C121 C122 . 1.391(4) no C121 C126 . 1.400(4) no C122 C123 . 1.386(4) no C122 H122 . 0.9500 no C123 C124 . 1.389(4) no C123 H123 . 0.9500 no C124 C125 . 1.378(4) no C124 H124 . 0.9500 no C125 C126 . 1.381(4) no C125 H125 . 0.9500 no C126 H126 . 0.9500 no C131 C132 . 1.401(4) no C131 C136 . 1.403(4) no C132 C133 . 1.384(4) no C132 H132 . 0.9500 no C133 C134 . 1.388(4) no C133 H133 . 0.9500 no C134 C135 . 1.374(4) no C134 H134 . 0.9500 no C135 C136 . 1.390(4) no C135 H135 . 0.9500 no C136 H136 . 0.9500 no Si2 O2 . 1.646(2) y Si2 C21A . 1.862(4) no Si2 C231 . 1.865(3) no Si2 C221 . 1.868(3) no Si2 C211 . 1.938(4) no O2 H2 . 0.8800 no C211 C212 . 1.3900 no C211 C216 . 1.3900 no C212 C213 . 1.3900 no C212 H21A . 0.9500 no C213 C214 . 1.3900 no C213 H21B . 0.9500 no C214 C215 . 1.3900 no C214 H21C . 0.9500 no C215 C216 . 1.3900 no C215 H21D . 0.9500 no C216 H21E . 0.9500 no C21A C21B . 1.3900 no C21A C21F . 1.3900 no C21B C21C . 1.3900 no C21B H21F . 0.9500 no C21C C21D . 1.3900 no C21C H21G . 0.9500 no C21D C21E . 1.3900 no C21D H21H . 0.9500 no C21E C21F . 1.3900 no C21E H21I . 0.9500 no C21F H21J . 0.9500 no C221 C222 . 1.394(4) no C221 C226 . 1.396(4) no C222 C223 . 1.395(4) no C222 H222 . 0.9500 no C223 C224 . 1.376(4) no C223 H223 . 0.9500 no C224 C225 . 1.366(5) no C224 H224 . 0.9500 no C225 C226 . 1.388(4) no C225 H225 . 0.9500 no C226 H226 . 0.9500 no C231 C232 . 1.397(5) no C231 C236 . 1.410(4) no C232 C233 . 1.375(5) no C232 H232 . 0.9500 no C233 C234 . 1.380(5) no C233 H233 . 0.9500 no C234 C235 . 1.391(5) no C234 H234 . 0.9500 no C235 C236 . 1.388(5) no C235 H235 . 0.9500 no C236 H236 . 0.9500 no Si3 O3 . 1.6398(19) y Si3 C311 . 1.861(3) no Si3 C331 . 1.864(3) no Si3 C321 . 1.874(3) no O3 H3 . 0.8800 no C311 C312 . 1.366(4) no C311 C316 . 1.397(5) no C312 C313 . 1.376(4) no C312 H312 . 0.9500 no C313 C314 . 1.355(5) no C313 H313 . 0.9500 no C314 C315 . 1.384(6) no C314 H314 . 0.9500 no C315 C316 . 1.392(5) no C315 H315 . 0.9500 no C316 H316 . 0.9500 no C321 C322 . 1.373(5) no C321 C326 . 1.388(5) no C322 C323 . 1.408(5) no C322 H322 . 0.9500 no C323 C324 . 1.306(6) no C323 H323 . 0.9500 no C324 C325 . 1.358(6) no C324 H324 . 0.9500 no C325 C326 . 1.393(5) no C325 H325 . 0.9500 no C326 H326 . 0.9500 no C331 C332 . 1.397(4) no C331 C336 . 1.400(4) no C332 C333 . 1.383(4) no C332 H332 . 0.9500 no C333 C334 . 1.389(6) no C333 H333 . 0.9500 no C334 C335 . 1.365(6) no C334 H334 . 0.9500 no C335 C336 . 1.385(5) no C335 H335 . 0.9500 no C336 H336 . 0.9500 no Si4 O4 . 1.6435(19) y Si4 C421 . 1.867(3) no Si4 C431 . 1.870(3) no Si4 C411 . 1.872(3) no O4 H4 . 0.8800 no C411 C412 . 1.393(4) no C411 C416 . 1.393(4) no C412 C413 . 1.384(4) no C412 H412 . 0.9500 no C413 C414 . 1.377(4) no C413 H413 . 0.9500 no C414 C415 . 1.373(4) no C414 H414 . 0.9500 no C415 C416 . 1.382(4) no C415 H415 . 0.9500 no C416 H416 . 0.9500 no C421 C426 . 1.377(4) no C421 C422 . 1.385(4) no C422 C423 . 1.391(5) no C422 H422 . 0.9500 no C423 C424 . 1.353(5) no C423 H423 . 0.9500 no C424 C425 . 1.328(5) no C424 H424 . 0.9500 no C425 C426 . 1.393(5) no C425 H425 . 0.9500 no C426 H426 . 0.9500 no C431 C436 . 1.384(4) no C431 C432 . 1.394(4) no C432 C433 . 1.390(4) no C432 H432 . 0.9500 no C433 C434 . 1.372(4) no C433 H433 . 0.9500 no C434 C435 . 1.371(5) no C434 H434 . 0.9500 no C435 C436 . 1.391(4) no C435 H435 . 0.9500 no C436 H436 . 0.9500 no Si5 O5 . 1.6397(19) y Si5 C531 . 1.866(3) no Si5 C521 . 1.868(3) no Si5 C511 . 1.869(3) no O5 H5 . 0.8800 no C511 C512 . 1.388(4) no C511 C516 . 1.392(4) no C512 C513 . 1.385(4) no C512 H512 . 0.9500 no C513 C514 . 1.379(4) no C513 H513 . 0.9500 no C514 C515 . 1.371(4) no C514 H514 . 0.9500 no C515 C516 . 1.382(4) no C515 H515 . 0.9500 no C516 H516 . 0.9500 no C521 C522 . 1.392(4) no C521 C526 . 1.396(4) no C522 C523 . 1.380(5) no C522 H522 . 0.9500 no C523 C524 . 1.380(5) no C523 H523 . 0.9500 no C524 C525 . 1.364(5) no C524 H524 . 0.9500 no C525 C526 . 1.388(5) no C525 H525 . 0.9500 no C526 H526 . 0.9500 no C531 C532 . 1.387(4) no C531 C536 . 1.395(4) no C532 C533 . 1.387(4) no C532 H532 . 0.9500 no C533 C534 . 1.377(4) no C533 H533 . 0.9500 no C534 C535 . 1.387(4) no C534 H534 . 0.9500 no C535 C536 . 1.379(4) no C535 H535 . 0.9500 no C536 H536 . 0.9500 no Si6 O6 . 1.6446(19) y Si6 C621 . 1.867(3) no Si6 C611 . 1.868(3) no Si6 C631 . 1.869(3) no O6 H6 . 0.8800 no C611 C616 . 1.396(4) no C611 C612 . 1.399(4) no C612 C613 . 1.392(4) no C612 H612 . 0.9500 no C613 C614 . 1.369(4) no C613 H613 . 0.9500 no C614 C615 . 1.397(4) no C614 H614 . 0.9500 no C615 C616 . 1.387(4) no C615 H615 . 0.9500 no C616 H616 . 0.9500 no C621 C622 . 1.397(4) no C621 C626 . 1.404(4) no C622 C623 . 1.387(4) no C622 H622 . 0.9500 no C623 C624 . 1.390(4) no C623 H623 . 0.9500 no C624 C625 . 1.378(4) no C624 H624 . 0.9500 no C625 C626 . 1.385(4) no C625 H625 . 0.9500 no C626 H626 . 0.9500 no C631 C636 . 1.389(4) no C631 C632 . 1.395(4) no C632 C633 . 1.396(4) no C632 H632 . 0.9500 no C633 C634 . 1.379(4) no C633 H633 . 0.9500 no C634 C635 . 1.370(4) no C634 H634 . 0.9500 no C635 C636 . 1.393(4) no C635 H635 . 0.9500 no C636 H636 . 0.9500 no Si7 O7 . 1.645(2) y Si7 C711 . 1.859(3) no Si7 C731 . 1.862(3) no Si7 C721 . 1.863(3) no O7 H7 . 0.8800 no C711 C716 . 1.400(4) no C711 C712 . 1.403(4) no C712 C713 . 1.384(4) no C712 H712 . 0.9500 no C713 C714 . 1.384(5) no C713 H713 . 0.9500 no C714 C715 . 1.373(5) no C714 H714 . 0.9500 no C715 C716 . 1.367(5) no C715 H715 . 0.9500 no C716 H716 . 0.9500 no C721 C722 . 1.389(4) no C721 C726 . 1.389(4) no C722 C723 . 1.385(4) no C722 H722 . 0.9500 no C723 C724 . 1.374(4) no C723 H723 . 0.9500 no C724 C725 . 1.373(5) no C724 H724 . 0.9500 no C725 C726 . 1.373(5) no C725 H725 . 0.9500 no C726 H726 . 0.9500 no C731 C736 . 1.379(4) no C731 C732 . 1.385(4) no C732 C733 . 1.386(5) no C732 H732 . 0.9500 no C733 C734 . 1.340(5) no C733 H733 . 0.9500 no C734 C735 . 1.352(5) no C734 H734 . 0.9500 no C735 C736 . 1.380(5) no C735 H735 . 0.9500 no C736 H736 . 0.9500 no Si8 O8 . 1.6441(19) y Si8 C811 . 1.860(3) no Si8 C831 . 1.868(3) no Si8 C821 . 1.870(3) no O8 H8 . 0.8800 no C811 C816 . 1.401(4) no C811 C812 . 1.405(4) no C812 C813 . 1.377(4) no C812 H812 . 0.9500 no C813 C814 . 1.377(5) no C813 H813 . 0.9500 no C814 C815 . 1.380(5) no C814 H814 . 0.9500 no C815 C816 . 1.371(5) no C815 H815 . 0.9500 no C816 H816 . 0.9500 no C821 C826 . 1.398(4) no C821 C822 . 1.402(4) no C822 C823 . 1.374(4) no C822 H822 . 0.9500 no C823 C824 . 1.382(4) no C823 H823 . 0.9500 no C824 C825 . 1.391(4) no C824 H824 . 0.9500 no C825 C826 . 1.385(4) no C825 H825 . 0.9500 no C826 H826 . 0.9500 no C831 C836 . 1.385(4) no C831 C832 . 1.397(4) no C832 C833 . 1.386(5) no C832 H832 . 0.9500 no C833 C834 . 1.370(5) no C833 H833 . 0.9500 no C834 C835 . 1.380(5) no C834 H834 . 0.9500 no C835 C836 . 1.381(5) no C835 H835 . 0.9500 no C836 H836 . 0.9500 no _cod_database_code 2012836