#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008186.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_2008186
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
(+)-(1R,5S,6R)-1-[3-(9,9-Dimethyl-4,4-dioxo-4\l^6^-thiatricyclo[6.1.1.0^2,6^]-
dec-2-en-5-yl)-2-tert-butyldimethylsilyloxy-4,6-dimethoxy-phenyl]-3-methyl-
butan-1-one methyl tert-butyl ether solvate at 133 K
;
loop_
_publ_author_name
  'Bats, Jan W.'
  'Berger, Bernd'
  'Gerlach, Matthias'
  'Reggelin, Michael'
_chemical_formula_moiety  'C30 H46 O6 S Si, 0.5C5 H12 O'
_chemical_formula_sum            'C32.5 H52 O6.5 S Si'
_[local]_cod_chemical_formula_sum_orig 'C32.50 H52 O6.50 S Si'
_chemical_formula_iupac  'C30 H46 O6 S Si, 0.5C5 H12 O'
_chemical_formula_weight  606.89
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  13.129(3)
_cell_length_b  19.201(4)
_cell_length_c  27.672(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6976(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.156
_diffrn_ambient_temperature  133(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
  C1 0.9242(2) 0.24732(17) 0.79034(11) 0.0201(7) Uani d . 1 . . C
  C6 1.0049(2) 0.24196(17) 0.82288(11) 0.0195(7) Uani d . 1 . . C
  C5 0.9827(2) 0.24418(18) 0.87243(12) 0.0206(8) Uani d . 1 . . C
  C4 0.8834(2) 0.24921(18) 0.88892(12) 0.0221(8) Uani d . 1 . . C
  H4 0.8693 0.2500 0.9226 0.027 Uiso calc R 1 . . H
  C3 0.8045(3) 0.25309(19) 0.85535(12) 0.0246(8) Uani d . 1 . . C
  C2 0.8214(2) 0.25216(18) 0.80545(11) 0.0214(8) Uani d . 1 . . C
  O1 0.94553(17) 0.24652(12) 0.74178(7) 0.0235(5) Uani d . 1 . . O
  Si1 0.98011(7) 0.31324(5) 0.70584(3) 0.0235(2) Uani d . 1 . . Si
  C25 0.8969(3) 0.38952(18) 0.71714(12) 0.0282(9) Uani d . 1 . . C
  H25C 0.8272 0.3787 0.7069 0.042 Uiso calc R 1 . . H
  H25B 0.9222 0.4296 0.6988 0.042 Uiso calc R 1 . . H
  H25A 0.8973 0.4006 0.7517 0.042 Uiso calc R 1 . . H
  C26 1.1123(3) 0.3423(2) 0.71774(14) 0.0342(9) Uani d . 1 . . C
  H26C 1.1293 0.3809 0.6961 0.051 Uiso calc R 1 . . H
  H26B 1.1593 0.3035 0.7121 0.051 Uiso calc R 1 . . H
  H26A 1.1181 0.3577 0.7514 0.051 Uiso calc R 1 . . H
  C27 0.9687(3) 0.2750(2) 0.64334(12) 0.0287(9) Uani d . 1 . . C
  C28 0.8561(3) 0.2672(3) 0.62894(13) 0.0483(12) Uani d . 1 . . C
  H28C 0.8216 0.2365 0.6521 0.073 Uiso calc R 1 . . H
  H28B 0.8516 0.2470 0.5965 0.073 Uiso calc R 1 . . H
  H28A 0.8233 0.3130 0.6291 0.073 Uiso calc R 1 . . H
  C29 1.0213(3) 0.3237(2) 0.60704(12) 0.0364(10) Uani d . 1 . . C
  H29C 0.9895 0.3698 0.6085 0.055 Uiso calc R 1 . . H
  H29B 1.0141 0.3046 0.5744 0.055 Uiso calc R 1 . . H
  H29A 1.0937 0.3276 0.6152 0.055 Uiso calc R 1 . . H
  C30 1.0207(4) 0.2037(2) 0.64203(14) 0.0450(11) Uani d . 1 . . C
  H30C 1.0152 0.1841 0.6094 0.067 Uiso calc R 1 . . H
  H30B 0.9875 0.1725 0.6652 0.067 Uiso calc R 1 . . H
  H30A 1.0927 0.2090 0.6506 0.067 Uiso calc R 1 . . H
  C7 1.1125(3) 0.22545(18) 0.80717(11) 0.0221(8) Uani d . 1 . . C
  O4 1.18254(18) 0.26404(13) 0.81729(8) 0.0283(6) Uani d . 1 . . O
  C8 1.1283(3) 0.15651(18) 0.78270(13) 0.0269(8) Uani d . 1 . . C
  H8B 1.0888 0.1566 0.7522 0.032 Uiso calc R 1 . . H
  H8A 1.0992 0.1197 0.8037 0.032 Uiso calc R 1 . . H
  C9 1.2380(3) 0.1366(2) 0.77083(14) 0.0337(10) Uani d . 1 . . C
  H9 1.2798 0.1429 0.8007 0.040 Uiso calc R 1 . . H
  C11 1.2846(3) 0.1817(2) 0.73084(14) 0.0410(11) Uani d . 1 . . C
  H11C 1.3546 0.1665 0.7246 0.061 Uiso calc R 1 . . H
  H11B 1.2848 0.2306 0.7411 0.061 Uiso calc R 1 . . H
  H11A 1.2441 0.1769 0.7013 0.061 Uiso calc R 1 . . H
  C10 1.2417(3) 0.0596(2) 0.75674(18) 0.0551(13) Uani d . 1 . . C
  H10C 1.2182 0.0312 0.7839 0.083 Uiso calc R 1 . . H
  H10B 1.3117 0.0467 0.7485 0.083 Uiso calc R 1 . . H
  H10A 1.1974 0.0517 0.7288 0.083 Uiso calc R 1 . . H
  O3 1.06487(17) 0.23883(13) 0.90249(8) 0.0268(6) Uani d . 1 . . O
  C24 1.0470(3) 0.2396(2) 0.95391(12) 0.0329(9) Uani d . 1 . . C
  H24C 1.1124 0.2402 0.9710 0.049 Uiso calc R 1 . . H
  H24B 1.0087 0.1979 0.9632 0.049 Uiso calc R 1 . . H
  H24A 1.0079 0.2812 0.9625 0.049 Uiso calc R 1 . . H
  O2 0.70477(17) 0.25792(14) 0.86968(8) 0.0292(6) Uani d . 1 . . O
  C23 0.6834(3) 0.2690(2) 0.91985(12) 0.0338(10) Uani d . 1 . . C
  H23C 0.6098 0.2744 0.9244 0.051 Uiso calc R 1 . . H
  H23B 0.7182 0.3113 0.9309 0.051 Uiso calc R 1 . . H
  H23A 0.7075 0.2290 0.9386 0.051 Uiso calc R 1 . . H
  C12 0.7393(3) 0.25496(19) 0.76763(12) 0.0245(8) Uani d . 1 . . C
  H12 0.7707 0.2773 0.7386 0.029 Uiso calc R 1 . . H
  S1 0.69388(7) 0.17006(5) 0.74795(3) 0.0280(2) Uani d . 1 . . S
  C19 0.5888(3) 0.20668(19) 0.71849(13) 0.0287(9) Uani d . 1 . . C
  H19 0.5501 0.1838 0.6942 0.034 Uiso calc R 1 . . H
  C18 0.5701(3) 0.2701(2) 0.73436(12) 0.0258(9) Uani d . 1 . . C
  C17 0.5017(3) 0.32460(19) 0.71326(12) 0.0277(9) Uani d . 1 . . C
  H17 0.4531 0.3088 0.6877 0.033 Uiso calc R 1 . . H
  C20 0.4581(3) 0.37525(19) 0.75263(13) 0.0302(9) Uani d . 1 . . C
  C16 0.5759(3) 0.3850(2) 0.69919(13) 0.0322(9) Uani d . 1 . . C
  H16B 0.6454 0.3694 0.6905 0.039 Uiso calc R 1 . . H
  H16A 0.5483 0.4176 0.6748 0.039 Uiso calc R 1 . . H
  C15 0.5652(3) 0.41042(19) 0.75165(13) 0.0274(8) Uani d . 1 . . C
  H15 0.5643 0.4622 0.7556 0.033 Uiso calc R 1 . . H
  C14 0.6426(3) 0.37267(18) 0.78311(13) 0.0278(9) Uani d . 1 . . C
  H14B 0.6297 0.3840 0.8175 0.033 Uiso calc R 1 . . H
  H14A 0.7119 0.3891 0.7749 0.033 Uiso calc R 1 . . H
  C13 0.6371(2) 0.29290(18) 0.77617(12) 0.0226(8) Uani d . 1 . . C
  H13 0.6067 0.2730 0.8063 0.027 Uiso calc R 1 . . H
  O5 0.76143(19) 0.13751(13) 0.71389(9) 0.0344(6) Uani d . 1 . . O
  O6 0.66399(19) 0.12937(13) 0.78942(9) 0.0349(6) Uani d . 1 . . O
  C21 0.4172(3) 0.3457(2) 0.79979(13) 0.0366(10) Uani d . 1 . . C
  H21C 0.4669 0.3131 0.8134 0.055 Uiso calc R 1 . . H
  H21B 0.3530 0.3212 0.7936 0.055 Uiso calc R 1 . . H
  H21A 0.4053 0.3838 0.8227 0.055 Uiso calc R 1 . . H
  C22 0.3772(3) 0.4241(2) 0.73089(15) 0.0429(11) Uani d . 1 . . C
  H22C 0.4025 0.4433 0.7003 0.064 Uiso calc R 1 . . H
  H22B 0.3634 0.4622 0.7535 0.064 Uiso calc R 1 . . H
  H22A 0.3144 0.3979 0.7250 0.064 Uiso calc R 1 . . H
  C31 0.4543(3) 0.46970(18) 1.03562(12) 0.0229(8) Uani d . 1 . . C
  C36 0.4932(3) 0.47540(18) 1.08250(12) 0.0226(8) Uani d . 1 . . C
  C35 0.4257(3) 0.46429(17) 1.12112(12) 0.0213(8) Uani d . 1 . . C
  C34 0.3251(3) 0.44635(18) 1.11299(12) 0.0233(8) Uani d . 1 . . C
  H34 0.2799 0.4398 1.1394 0.028 Uiso calc R 1 . . H
  C33 0.2906(3) 0.43797(19) 1.06608(12) 0.0241(8) Uani d . 1 . . C
  C32 0.3535(3) 0.44980(18) 1.02596(12) 0.0232(8) Uani d . 1 . . C
  O7 0.51916(18) 0.48140(12) 0.99717(8) 0.0252(6) Uani d . 1 . . O
  Si2 0.55362(8) 0.55706(6) 0.97178(3) 0.0285(3) Uani d . 1 . . Si
  C55 0.4434(3) 0.6169(2) 0.97031(15) 0.0414(10) Uani d . 1 . . C
  H55C 0.3916 0.5987 0.9482 0.062 Uiso calc R 1 . . H
  H55B 0.4657 0.6629 0.9592 0.062 Uiso calc R 1 . . H
  H55A 0.4143 0.6210 1.0028 0.062 Uiso calc R 1 . . H
  C56 0.6590(3) 0.5994(2) 1.00561(14) 0.0391(10) Uani d . 1 . . C
  H56C 0.6778 0.6431 0.9896 0.059 Uiso calc R 1 . . H
  H56B 0.7181 0.5682 1.0064 0.059 Uiso calc R 1 . . H
  H56A 0.6368 0.6093 1.0387 0.059 Uiso calc R 1 . . H
  C57 0.5997(3) 0.5315(2) 0.90987(13) 0.0401(11) Uani d . 1 . . C
  C58 0.5108(4) 0.5076(3) 0.87759(14) 0.0511(12) Uani d . 1 . . C
  H58C 0.4591 0.5443 0.8761 0.077 Uiso calc R 1 . . H
  H58B 0.4805 0.4652 0.8911 0.077 Uiso calc R 1 . . H
  H58A 0.5361 0.4979 0.8450 0.077 Uiso calc R 1 . . H
  C59 0.6523(5) 0.5941(3) 0.88650(15) 0.0742(18) Uani d . 1 . . C
  H59C 0.6061 0.6341 0.8868 0.111 Uiso calc R 1 . . H
  H59B 0.6705 0.5827 0.8531 0.111 Uiso calc R 1 . . H
  H59A 0.7142 0.6055 0.9047 0.111 Uiso calc R 1 . . H
  C60 0.6753(3) 0.4708(3) 0.91470(16) 0.0602(14) Uani d . 1 . . C
  H60C 0.6401 0.4301 0.9279 0.090 Uiso calc R 1 . . H
  H60B 0.7308 0.4843 0.9364 0.090 Uiso calc R 1 . . H
  H60A 0.7032 0.4594 0.8828 0.090 Uiso calc R 1 . . H
  C37 0.6058(3) 0.4829(2) 1.09301(12) 0.0253(8) Uani d . 1 . . C
  O10 0.63970(19) 0.53146(14) 1.11546(9) 0.0330(6) Uani d . 1 . . O
  C38 0.6703(3) 0.4220(2) 1.07658(15) 0.0341(10) Uani d . 1 . . C
  H38B 0.6700 0.4210 1.0408 0.041 Uiso calc R 1 . . H
  H38A 0.6377 0.3785 1.0880 0.041 Uiso calc R 1 . . H
  C39 0.7808(3) 0.4221(2) 1.09365(18) 0.0475(12) Uani d . 1 . . C
  H39 0.7813 0.4335 1.1289 0.057 Uiso calc R 1 . . H
  C41 0.8424(4) 0.4757(3) 1.0681(2) 0.0774(17) Uani d . 1 . . C
  H41C 0.8095 0.5213 1.0715 0.116 Uiso calc R 1 . . H
  H41B 0.8475 0.4636 1.0338 0.116 Uiso calc R 1 . . H
  H41A 0.9108 0.4775 1.0823 0.116 Uiso calc R 1 . . H
  C40 0.8249(4) 0.3491(3) 1.0873(2) 0.0742(17) Uani d . 1 . . C
  H40C 0.7796 0.3150 1.1026 0.111 Uiso calc R 1 . . H
  H40B 0.8923 0.3468 1.1025 0.111 Uiso calc R 1 . . H
  H40A 0.8312 0.3385 1.0528 0.111 Uiso calc R 1 . . H
  O9 0.46744(18) 0.47050(13) 1.16611(7) 0.0268(6) Uani d . 1 . . O
  C54 0.4043(3) 0.4520(2) 1.20642(12) 0.0300(9) Uani d . 1 . . C
  H54C 0.4429 0.4576 1.2365 0.045 Uiso calc R 1 . . H
  H54B 0.3824 0.4034 1.2032 0.045 Uiso calc R 1 . . H
  H54A 0.3443 0.4824 1.2071 0.045 Uiso calc R 1 . . H
  O8 0.19289(18) 0.41781(13) 1.05666(8) 0.0306(6) Uani d . 1 . . O
  C53 0.1243(3) 0.4074(2) 1.09664(13) 0.0336(10) Uani d . 1 . . C
  H53C 0.0583 0.3911 1.0845 0.050 Uiso calc R 1 . . H
  H53B 0.1150 0.4514 1.1140 0.050 Uiso calc R 1 . . H
  H53A 0.1529 0.3725 1.1187 0.050 Uiso calc R 1 . . H
  C42 0.3224(3) 0.43556(19) 0.97412(12) 0.0249(8) Uani d . 1 . . C
  H42 0.3671 0.4652 0.9533 0.030 Uiso calc R 1 . . H
  S2 0.34857(7) 0.34536(5) 0.95743(3) 0.0236(2) Uani d . 1 . . S
  C49 0.2644(3) 0.34616(19) 0.90881(11) 0.0248(8) Uani d . 1 . . C
  H49 0.2628 0.3120 0.8840 0.030 Uiso calc R 1 . . H
  C48 0.2029(3) 0.40058(18) 0.91099(11) 0.0221(8) Uani d . 1 . . C
  C47 0.1343(3) 0.4267(2) 0.87179(12) 0.0300(9) Uani d . 1 . . C
  H47 0.1197 0.3937 0.8447 0.036 Uiso calc R 1 . . H
  C50 0.0428(3) 0.4689(2) 0.89135(13) 0.0328(9) Uani d . 1 . . C
  C46 0.1830(4) 0.4978(2) 0.85761(15) 0.0491(12) Uani d . 1 . . C
  H46B 0.2576 0.5002 0.8626 0.059 Uiso calc R 1 . . H
  H46A 0.1636 0.5148 0.8251 0.059 Uiso calc R 1 . . H
  C45 0.1195(3) 0.5289(2) 0.89930(16) 0.0453(11) Uani d . 1 . . C
  H45 0.0918 0.5765 0.8929 0.054 Uiso calc R 1 . . H
  C44 0.1788(3) 0.5217(2) 0.94644(17) 0.0511(12) Uani d . 1 . . C
  H44B 0.1355 0.5375 0.9736 0.061 Uiso calc R 1 . . H
  H44A 0.2396 0.5521 0.9452 0.061 Uiso calc R 1 . . H
  C43 0.2127(3) 0.44593(19) 0.95575(12) 0.0265(8) Uani d . 1 . . C
  H43 0.1660 0.4262 0.9808 0.032 Uiso calc R 1 . . H
  O11 0.45245(17) 0.33716(13) 0.94159(8) 0.0317(6) Uani d . 1 . . O
  O12 0.31446(18) 0.29916(13) 0.99505(8) 0.0312(6) Uani d . 1 . . O
  C51 -0.0203(3) 0.4417(3) 0.93319(15) 0.0498(12) Uani d . 1 . . C
  H51C -0.0578 0.4001 0.9229 0.075 Uiso calc R 1 . . H
  H51B -0.0687 0.4776 0.9435 0.075 Uiso calc R 1 . . H
  H51A 0.0247 0.4297 0.9602 0.075 Uiso calc R 1 . . H
  C52 -0.0329(3) 0.4864(3) 0.85011(15) 0.0506(12) Uani d . 1 . . C
  H52C 0.0050 0.5023 0.8217 0.076 Uiso calc R 1 . . H
  H52B -0.0794 0.5232 0.8608 0.076 Uiso calc R 1 . . H
  H52A -0.0721 0.4446 0.8418 0.076 Uiso calc R 1 . . H
  C61 0.5867(4) 0.2999(3) 0.5811(2) 0.0817(18) Uani d . 1 . . C
  H61C 0.6048 0.2976 0.5468 0.123 Uiso calc R 1 . . H
  H61B 0.6285 0.2666 0.5993 0.123 Uiso calc R 1 . . H
  H61A 0.5991 0.3471 0.5933 0.123 Uiso calc R 1 . . H
  O13 0.4818(3) 0.28279(17) 0.58694(11) 0.0621(9) Uani d . 1 . . O
  C62 0.4107(5) 0.3235(3) 0.56050(17) 0.0670(16) Uani d . 1 . . C
  C63 0.4144(5) 0.3993(3) 0.57478(18) 0.0782(18) Uani d . 1 . . C
  H63C 0.3600 0.4247 0.5582 0.117 Uiso calc R 1 . . H
  H63B 0.4806 0.4190 0.5656 0.117 Uiso calc R 1 . . H
  H63A 0.4052 0.4035 0.6098 0.117 Uiso calc R 1 . . H
  C64 0.3068(4) 0.2908(3) 0.5773(3) 0.096(2) Uani d . 1 . . C
  H64C 0.2502 0.3166 0.5627 0.145 Uiso calc R 1 . . H
  H64B 0.3017 0.2935 0.6126 0.145 Uiso calc R 1 . . H
  H64A 0.3036 0.2420 0.5671 0.145 Uiso calc R 1 . . H
  C65 0.4224(5) 0.3132(3) 0.50749(17) 0.094(2) Uani d . 1 . . C
  H65C 0.3673 0.3375 0.4905 0.141 Uiso calc R 1 . . H
  H65B 0.4192 0.2633 0.5000 0.141 Uiso calc R 1 . . H
  H65A 0.4882 0.3319 0.4970 0.141 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
  C1 0.026(2) 0.0155(18) 0.0185(17) -0.0016(15) -0.0011(15) -0.0004(15)
  C6 0.0208(18) 0.0182(19) 0.0194(17) -0.0013(15) 0.0005(14) 0.0014(15)
  C5 0.0212(19) 0.0185(19) 0.0221(18) -0.0009(16) -0.0018(15) 0.0020(15)
  C4 0.0243(19) 0.026(2) 0.0160(17) 0.0002(17) 0.0020(14) 0.0023(15)
  C3 0.0225(19) 0.024(2) 0.0271(19) -0.0009(17) 0.0041(16) 0.0023(16)
  C2 0.0215(19) 0.0208(19) 0.0219(18) -0.0032(16) 0.0000(14) -0.0007(15)
  O1 0.0271(13) 0.0289(14) 0.0146(12) -0.0039(11) 0.0028(10) -0.0001(10)
  Si1 0.0268(5) 0.0273(6) 0.0164(5) -0.0030(4) 0.0011(4) 0.0005(4)
  C25 0.033(2) 0.030(2) 0.0217(19) 0.0001(17) 0.0034(16) 0.0058(17)
  C26 0.035(2) 0.031(2) 0.037(2) -0.0038(18) 0.0016(18) 0.0057(19)
  C27 0.037(2) 0.035(2) 0.0139(17) -0.0034(19) 0.0010(16) 0.0017(16)
  C28 0.046(3) 0.080(4) 0.020(2) -0.016(3) -0.0027(19) -0.002(2)
  C29 0.045(2) 0.048(3) 0.0169(18) -0.001(2) 0.0068(17) 0.0015(18)
  C30 0.073(3) 0.034(3) 0.027(2) -0.001(2) -0.001(2) -0.0080(19)
  C7 0.027(2) 0.026(2) 0.0138(17) -0.0019(17) 0.0007(14) 0.0007(15)
  O4 0.0248(14) 0.0366(16) 0.0236(13) -0.0063(12) 0.0008(11) -0.0070(12)
  C8 0.027(2) 0.024(2) 0.0294(19) -0.0007(17) 0.0053(16) -0.0028(17)
  C9 0.029(2) 0.031(2) 0.041(2) 0.0046(18) 0.0057(18) -0.0033(18)
  C11 0.034(2) 0.045(3) 0.044(2) 0.001(2) 0.0134(19) -0.008(2)
  C10 0.048(3) 0.035(3) 0.082(4) 0.010(2) 0.016(3) -0.007(3)
  O3 0.0227(13) 0.0407(16) 0.0169(12) 0.0008(12) -0.0002(10) -0.0004(11)
  C24 0.036(2) 0.044(3) 0.0187(18) 0.0021(19) -0.0020(17) 0.0039(18)
  O2 0.0216(13) 0.0463(17) 0.0196(13) 0.0038(12) 0.0044(10) 0.0045(12)
  C23 0.027(2) 0.048(3) 0.0263(19) 0.0098(19) 0.0063(16) 0.0025(18)
  C12 0.0242(19) 0.030(2) 0.0190(18) -0.0015(17) 0.0016(15) 0.0010(16)
  S1 0.0287(5) 0.0284(5) 0.0269(5) -0.0011(4) -0.0012(4) -0.0028(4)
  C19 0.028(2) 0.032(2) 0.026(2) -0.0071(17) -0.0046(16) 0.0005(18)
  C18 0.022(2) 0.035(2) 0.0200(18) -0.0036(17) 0.0001(15) 0.0007(17)
  C17 0.024(2) 0.034(2) 0.0253(19) 0.0003(17) -0.0071(15) 0.0013(17)
  C20 0.0208(19) 0.035(2) 0.035(2) -0.0012(17) 0.0006(17) 0.0024(18)
  C16 0.027(2) 0.038(2) 0.031(2) 0.0005(18) -0.0020(17) 0.0096(18)
  C15 0.025(2) 0.020(2) 0.038(2) -0.0007(16) -0.0018(18) 0.0013(18)
  C14 0.025(2) 0.032(2) 0.0262(19) -0.0016(17) -0.0008(16) -0.0003(17)
  C13 0.0198(19) 0.029(2) 0.0193(17) -0.0016(16) 0.0015(14) -0.0005(16)
  O5 0.0345(15) 0.0346(16) 0.0341(14) 0.0017(12) 0.0011(12) -0.0100(12)
  O6 0.0389(16) 0.0343(16) 0.0315(14) -0.0075(13) 0.0003(12) 0.0046(12)
  C21 0.027(2) 0.041(3) 0.042(2) -0.0006(19) 0.0067(18) -0.006(2)
  C22 0.028(2) 0.045(3) 0.056(3) 0.0065(19) -0.005(2) -0.001(2)
  C31 0.027(2) 0.0204(19) 0.0213(18) 0.0015(16) 0.0039(15) -0.0007(16)
  C36 0.026(2) 0.0220(19) 0.0201(17) 0.0002(16) 0.0008(15) -0.0011(15)
  C35 0.030(2) 0.0158(19) 0.0176(17) 0.0006(16) -0.0017(15) -0.0019(15)
  C34 0.025(2) 0.025(2) 0.0202(18) 0.0023(16) 0.0023(15) -0.0014(16)
  C33 0.022(2) 0.022(2) 0.028(2) -0.0006(16) -0.0038(16) 0.0009(16)
  C32 0.0230(19) 0.023(2) 0.0238(18) 0.0034(16) -0.0023(16) -0.0009(15)
  O7 0.0272(13) 0.0301(14) 0.0184(12) -0.0038(12) 0.0033(10) -0.0016(11)
  Si2 0.0345(6) 0.0297(6) 0.0211(5) -0.0037(5) 0.0023(4) -0.0006(5)
  C55 0.047(3) 0.034(2) 0.044(2) -0.005(2) -0.006(2) 0.001(2)
  C56 0.045(3) 0.036(2) 0.036(2) -0.009(2) 0.0009(19) 0.0010(19)
  C57 0.050(3) 0.044(3) 0.027(2) -0.013(2) 0.0066(19) -0.0079(19)
  C58 0.063(3) 0.066(3) 0.024(2) -0.004(3) 0.000(2) -0.014(2)
  C59 0.116(5) 0.080(4) 0.026(2) -0.051(4) 0.025(3) -0.005(2)
  C60 0.051(3) 0.087(4) 0.043(3) 0.010(3) 0.014(2) -0.023(3)
  C37 0.029(2) 0.029(2) 0.0188(18) -0.0066(18) 0.0012(16) 0.0022(17)
  O10 0.0324(15) 0.0368(17) 0.0298(14) -0.0045(13) -0.0039(12) -0.0105(13)
  C38 0.028(2) 0.032(2) 0.042(2) -0.0024(18) -0.0012(18) -0.0054(19)
  C39 0.028(2) 0.036(3) 0.078(3) -0.0005(19) 0.006(2) -0.002(2)
  C41 0.046(3) 0.064(4) 0.123(5) 0.010(3) 0.010(3) 0.023(3)
  C40 0.041(3) 0.046(3) 0.136(5) 0.005(2) 0.008(3) 0.005(3)
  O9 0.0276(14) 0.0382(16) 0.0145(12) -0.0054(12) -0.0002(10) -0.0004(11)
  C54 0.038(2) 0.038(2) 0.0138(17) -0.0044(18) 0.0005(16) -0.0011(17)
  O8 0.0207(13) 0.0454(17) 0.0256(13) -0.0054(12) 0.0000(11) 0.0021(12)
  C53 0.023(2) 0.045(3) 0.033(2) -0.0031(18) 0.0032(17) 0.0046(19)
  C42 0.023(2) 0.031(2) 0.0205(18) -0.0026(16) -0.0020(15) -0.0016(16)
  S2 0.0255(5) 0.0259(5) 0.0195(4) 0.0012(4) -0.0013(4) -0.0008(4)
  C49 0.029(2) 0.027(2) 0.0193(18) -0.0028(17) -0.0029(15) -0.0029(16)
  C48 0.026(2) 0.025(2) 0.0146(17) -0.0036(17) -0.0039(15) 0.0032(15)
  C47 0.032(2) 0.040(2) 0.0180(18) 0.0057(19) -0.0081(16) -0.0026(17)
  C50 0.031(2) 0.042(3) 0.025(2) 0.0089(19) -0.0094(17) -0.0020(18)
  C46 0.049(3) 0.056(3) 0.042(3) 0.002(2) -0.003(2) 0.028(2)
  C45 0.051(3) 0.031(3) 0.054(3) 0.013(2) -0.017(2) 0.000(2)
  C44 0.043(3) 0.043(3) 0.067(3) 0.013(2) -0.027(2) -0.016(2)
  C43 0.028(2) 0.030(2) 0.0215(18) 0.0066(17) -0.0039(16) -0.0031(17)
  O11 0.0206(13) 0.0382(16) 0.0364(14) 0.0070(12) 0.0029(11) -0.0052(12)
  O12 0.0366(15) 0.0353(16) 0.0217(13) 0.0002(12) 0.0002(11) 0.0079(11)
  C51 0.032(2) 0.077(3) 0.040(2) 0.011(2) -0.002(2) 0.006(2)
  C52 0.048(3) 0.064(3) 0.040(2) 0.016(2) -0.018(2) 0.002(2)
  C61 0.066(4) 0.086(4) 0.094(4) -0.015(3) 0.009(3) -0.025(4)
  O13 0.073(2) 0.062(2) 0.0521(19) 0.0062(19) -0.0130(18) 0.0058(17)
  C62 0.102(4) 0.051(3) 0.047(3) 0.030(3) -0.023(3) -0.005(2)
  C63 0.125(5) 0.049(3) 0.061(3) 0.012(3) -0.021(3) -0.020(3)
  C64 0.071(4) 0.092(5) 0.127(6) 0.010(4) -0.005(4) -0.001(4)
  C65 0.180(7) 0.059(4) 0.042(3) 0.039(4) -0.023(4) -0.010(3)
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
  C1 O1 . 1.373(4) ?
  C1 C6 . 1.395(4) ?
  C1 C2 . 1.416(4) ?
  C6 C5 . 1.402(4) ?
  C6 C7 . 1.512(5) ?
  C5 O3 . 1.366(4) ?
  C5 C4 . 1.385(5) ?
  C4 C3 . 1.394(5) ?
  C3 O2 . 1.371(4) ?
  C3 C2 . 1.398(4) ?
  C2 C12 . 1.503(4) ?
  O1 Si1 . 1.684(2) ?
  Si1 C26 . 1.852(4) ?
  Si1 C25 . 1.854(4) ?
  Si1 C27 . 1.885(3) ?
  C27 C30 . 1.529(5) ?
  C27 C29 . 1.536(5) ?
  C27 C28 . 1.539(5) ?
  C7 O4 . 1.214(4) ?
  C7 C8 . 1.501(5) ?
  C8 C9 . 1.526(5) ?
  C9 C10 . 1.530(5) ?
  C9 C11 . 1.532(5) ?
  O3 C24 . 1.442(4) ?
  O2 C23 . 1.433(4) ?
  C12 C13 . 1.545(5) ?
  C12 S1 . 1.819(4) ?
  S1 O5 . 1.437(3) ?
  S1 O6 . 1.443(3) ?
  S1 C19 . 1.750(4) ?
  C19 C18 . 1.318(5) ?
  C18 C17 . 1.497(5) ?
  C18 C13 . 1.518(5) ?
  C17 C16 . 1.564(5) ?
  C17 C20 . 1.568(5) ?
  C20 C21 . 1.521(5) ?
  C20 C22 . 1.539(5) ?
  C20 C15 . 1.560(5) ?
  C16 C15 . 1.538(5) ?
  C15 C14 . 1.522(5) ?
  C14 C13 . 1.546(5) ?
  C31 O7 . 1.381(4) ?
  C31 C36 . 1.398(4) ?
  C31 C32 . 1.404(5) ?
  C36 C35 . 1.405(5) ?
  C36 C37 . 1.514(5) ?
  C35 O9 . 1.365(4) ?
  C35 C34 . 1.384(5) ?
  C34 C33 . 1.384(5) ?
  C33 O8 . 1.365(4) ?
  C33 C32 . 1.402(5) ?
  C32 C42 . 1.516(4) ?
  O7 Si2 . 1.676(3) ?
  Si2 C55 . 1.849(4) ?
  Si2 C56 . 1.858(4) ?
  Si2 C57 . 1.882(4) ?
  C57 C59 . 1.529(6) ?
  C57 C60 . 1.537(6) ?
  C57 C58 . 1.541(6) ?
  C37 O10 . 1.205(4) ?
  C37 C38 . 1.514(5) ?
  C38 C39 . 1.525(5) ?
  C39 C41 . 1.487(6) ?
  C39 C40 . 1.528(6) ?
  O9 C54 . 1.434(4) ?
  O8 C53 . 1.440(4) ?
  C42 C43 . 1.540(5) ?
  C42 S2 . 1.825(4) ?
  S2 O12 . 1.439(2) ?
  S2 O11 . 1.441(2) ?
  S2 C49 . 1.742(3) ?
  C49 C48 . 1.321(5) ?
  C48 C47 . 1.496(5) ?
  C48 C43 . 1.519(5) ?
  C47 C50 . 1.547(5) ?
  C47 C46 . 1.557(6) ?
  C50 C51 . 1.517(5) ?
  C50 C45 . 1.546(6) ?
  C50 C52 . 1.550(5) ?
  C46 C45 . 1.543(6) ?
  C45 C44 . 1.525(6) ?
  C44 C43 . 1.542(5) ?
  C61 O13 . 1.426(6) ?
  O13 C62 . 1.420(5) ?
  C62 C65 . 1.488(6) ?
  C62 C63 . 1.510(7) ?
  C62 C64 . 1.573(8) ?
_cod_database_code 2008186