#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008192.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_2008192
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
2,4,6-Triiodo-1,3,5-tris(tert-butyldimethylsilyloxymethyl)benzene
;
loop_
_publ_author_name
  ' L\/oiten, Marianne Sveaas'
  ' Gl\/og\%ard, Christian'
  ' Dalhus, Bj\/orn'
  ' Fjartoft, Berit'
  ' Klaveness, Jo'
_chemical_formula_sum  'C27 H51 I3 O3 Si3'
_chemical_formula_iupac  'C27 H51 I3 O3 Si3'
_chemical_formula_weight  888.65
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  12.8316(2)
_cell_length_b  13.5924(2)
_cell_length_c  23.8128(4)
_cell_angle_alpha  79.5365(9)
_cell_angle_beta  88.2250(8)
_cell_angle_gamma  63.4592(8)
_cell_volume  3647.83(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.618
_diffrn_ambient_temperature  150(2)
_refine_ls_R_factor_obs  0.057
_refine_ls_wR_factor_obs  0.136
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  I1A 1.29358(3) -0.10037(3) 0.15325(2) 0.04491(10) Uani d . 1 . I
  I2A 1.04311(3) 0.40077(3) 0.14011(2) 0.03721(9) Uani d . 1 . I
  I3A 0.76562(3) 0.13690(3) 0.14809(2) 0.03277(8) Uani d . 1 . I
  Si1A 1.41421(11) 0.18987(11) 0.09070(6) 0.0258(3) Uani d . 1 . Si
  Si2A 0.64926(11) 0.45048(10) 0.21025(5) 0.0235(2) Uani d . 1 . Si
  Si3A 0.95479(12) -0.15357(10) 0.07237(6) 0.0245(2) Uani d . 1 . Si
  O1A 1.2903(3) 0.1802(3) 0.10031(14) 0.0267(7) Uani d . 1 . O
  O2A 0.7821(3) 0.3835(3) 0.1880(2) 0.0381(9) Uani d . 1 . O
  O3A 1.0046(4) -0.0741(3) 0.0961(2) 0.0350(8) Uani d . 1 . O
  C1A 1.1353(4) 0.0472(4) 0.1530(2) 0.0229(8) Uani d . 1 . C
  C2A 1.1422(4) 0.1477(4) 0.1522(2) 0.0226(8) Uani d . 1 . C
  C3A 1.0371(4) 0.2460(3) 0.1459(2) 0.0211(8) Uani d . 1 . C
  C4A 0.9278(4) 0.2464(4) 0.1421(2) 0.0220(8) Uani d . 1 . C
  C5A 0.9279(4) 0.1422(4) 0.1475(2) 0.0206(8) Uani d . 1 . C
  C6A 1.0299(4) 0.0412(4) 0.1519(2) 0.0213(8) Uani d . 1 . C
  C11A 1.2577(4) 0.1513(4) 0.1562(2) 0.0288(9) Uani d . 1 . C
  H1A 1.2509(4) 0.2073(4) 0.1793(2) 0.035 Uiso calc R 1 . H
  H2A 1.3183(4) 0.0772(4) 0.1753(2) 0.035 Uiso calc R 1 . H
  C12A 1.4221(5) 0.2817(5) 0.1379(3) 0.0436(14) Uani d . 1 . C
  H3A 1.3568(5) 0.3566(5) 0.1274(3) 0.065 Uiso calc R 1 . H
  H4A 1.4959(5) 0.2866(5) 0.1332(3) 0.065 Uiso calc R 1 . H
  H5A 1.4179(5) 0.2502(5) 0.1778(3) 0.065 Uiso calc R 1 . H
  C13A 1.5386(4) 0.0474(4) 0.1107(2) 0.0342(11) Uani d . 1 . C
  H6A 1.5346(4) -0.0011(4) 0.0859(2) 0.051 Uiso calc R 1 . H
  H7A 1.5344(4) 0.0160(4) 0.1506(2) 0.051 Uiso calc R 1 . H
  H8A 1.6124(4) 0.0524(4) 0.1060(2) 0.051 Uiso calc R 1 . H
  C14A 1.4078(5) 0.2501(4) 0.0126(2) 0.0340(11) Uani d . 1 . C
  C15A 1.3013(7) 0.3639(6) -0.0024(4) 0.067(2) Uani d . 1 . C
  H9A 1.3057(7) 0.4147(6) 0.0208(4) 0.100 Uiso calc R 1 . H
  H10A 1.2303(7) 0.3551(6) 0.0054(4) 0.100 Uiso calc R 1 . H
  H11A 1.2997(7) 0.3951(6) -0.0430(4) 0.100 Uiso calc R 1 . H
  C16A 1.5186(7) 0.2643(7) -0.0010(4) 0.068(2) Uani d . 1 . C
  H12A 1.5873(7) 0.1914(7) 0.0086(4) 0.103 Uiso calc R 1 . H
  H13A 1.5235(7) 0.3157(7) 0.0216(4) 0.103 Uiso calc R 1 . H
  H14A 1.5157(7) 0.2948(7) -0.0418(4) 0.103 Uiso calc R 1 . H
  C17A 1.4027(8) 0.1696(6) -0.0233(3) 0.064(2) Uani d . 1 . C
  H15A 1.4714(8) 0.0969(6) -0.0133(3) 0.097 Uiso calc R 1 . H
  H16A 1.4014(8) 0.2002(6) -0.0640(3) 0.097 Uiso calc R 1 . H
  H17A 1.3319(8) 0.1601(6) -0.0156(3) 0.097 Uiso calc R 1 . H
  C21A 0.8152(4) 0.3549(4) 0.1340(2) 0.0268(9) Uani d . 1 . C
  H18A 0.8270(4) 0.4153(4) 0.1090(2) 0.032 Uiso calc R 1 . H
  H19A 0.7531(4) 0.3452(4) 0.1156(2) 0.032 Uiso calc R 1 . H
  C22A 0.5386(5) 0.4971(5) 0.1503(2) 0.0400(12) Uani d . 1 . C
  H20A 0.5516(5) 0.5488(5) 0.1198(2) 0.060 Uiso calc R 1 . H
  H21A 0.4604(5) 0.5353(5) 0.1640(2) 0.060 Uiso calc R 1 . H
  H22A 0.5455(5) 0.4320(5) 0.1354(2) 0.060 Uiso calc R 1 . H
  C23A 0.6288(5) 0.3525(4) 0.2692(3) 0.0391(12) Uani d . 1 . C
  H23A 0.6882(5) 0.3293(4) 0.3002(3) 0.059 Uiso calc R 1 . H
  H24A 0.6362(5) 0.2864(4) 0.2550(3) 0.059 Uiso calc R 1 . H
  H25A 0.5510(5) 0.3897(4) 0.2837(3) 0.059 Uiso calc R 1 . H
  C24A 0.6449(5) 0.5739(4) 0.2375(2) 0.0294(10) Uani d . 1 . C
  C25A 0.6511(6) 0.6605(5) 0.1879(2) 0.0429(13) Uani d . 1 . C
  H26A 0.7239(6) 0.6258(5) 0.1687(2) 0.064 Uiso calc R 1 . H
  H27A 0.6490(6) 0.7239(5) 0.2028(2) 0.064 Uiso calc R 1 . H
  H28A 0.5845(6) 0.6869(5) 0.1604(2) 0.064 Uiso calc R 1 . H
  C26A 0.5306(6) 0.6299(5) 0.2667(3) 0.048(2) Uani d . 1 . C
  H29A 0.5253(6) 0.5757(5) 0.2985(3) 0.072 Uiso calc R 1 . H
  H30A 0.4645(6) 0.6565(5) 0.2390(3) 0.072 Uiso calc R 1 . H
  H31A 0.5289(6) 0.6935(5) 0.2813(3) 0.072 Uiso calc R 1 . H
  C27A 0.7474(6) 0.5334(5) 0.2818(3) 0.051(2) Uani d . 1 . C
  H32A 0.8212(6) 0.4973(5) 0.2636(3) 0.076 Uiso calc R 1 . H
  H33A 0.7415(6) 0.4796(5) 0.3136(3) 0.076 Uiso calc R 1 . H
  H34A 0.7447(6) 0.5976(5) 0.2962(3) 0.076 Uiso calc R 1 . H
  C31A 1.0247(4) -0.0681(4) 0.1531(2) 0.0255(9) Uani d . 1 . C
  H35A 1.0991(4) -0.1320(4) 0.1697(2) 0.031 Uiso calc R 1 . H
  H36A 0.9608(4) -0.0708(4) 0.1767(2) 0.031 Uiso calc R 1 . H
  C32A 0.8584(5) -0.0632(5) 0.0082(2) 0.0383(12) Uani d . 1 . C
  H37A 0.9037(5) -0.0400(5) -0.0202(2) 0.057 Uiso calc R 1 . H
  H38A 0.7949(5) 0.0031(5) 0.0192(2) 0.057 Uiso calc R 1 . H
  H39A 0.8255(5) -0.1052(5) -0.0081(2) 0.057 Uiso calc R 1 . H
  C33A 0.8722(5) -0.2006(5) 0.1282(2) 0.0371(12) Uani d . 1 . C
  H40A 0.9251(5) -0.2480(5) 0.1615(2) 0.056 Uiso calc R 1 . H
  H41A 0.8394(5) -0.2433(5) 0.1126(2) 0.056 Uiso calc R 1 . H
  H42A 0.8089(5) -0.1350(5) 0.1399(2) 0.056 Uiso calc R 1 . H
  C34A 1.0821(4) -0.2786(4) 0.0520(2) 0.0282(9) Uani d . 1 . C
  C35A 1.1566(6) -0.3584(5) 0.1051(2) 0.0423(13) Uani d . 1 . C
  H43A 1.1858(6) -0.3187(5) 0.1257(2) 0.063 Uiso calc R 1 . H
  H44A 1.2227(6) -0.4221(5) 0.0935(2) 0.063 Uiso calc R 1 . H
  H45A 1.1091(6) -0.3855(5) 0.1302(2) 0.063 Uiso calc R 1 . H
  C36A 1.0360(5) -0.3403(5) 0.0195(3) 0.0392(12) Uani d . 1 . C
  H46A 0.9884(5) -0.2889(5) -0.0144(3) 0.059 Uiso calc R 1 . H
  H47A 0.9884(5) -0.3673(5) 0.0445(3) 0.059 Uiso calc R 1 . H
  H48A 1.1019(5) -0.4040(5) 0.0079(3) 0.059 Uiso calc R 1 . H
  C37A 1.1595(5) -0.2394(5) 0.0128(3) 0.0440(14) Uani d . 1 . C
  H49A 1.1131(5) -0.1882(5) -0.0215(3) 0.066 Uiso calc R 1 . H
  H50A 1.2246(5) -0.3045(5) 0.0017(3) 0.066 Uiso calc R 1 . H
  H51A 1.1901(5) -0.2007(5) 0.0334(3) 0.066 Uiso calc R 1 . H
  I1B 0.61050(3) 0.22386(2) 0.425798(14) 0.02912(7) Uani d . 1 . I
  I2B 0.88077(3) 0.48606(3) 0.447765(15) 0.03227(8) Uani d . 1 . I
  I3B 0.35803(3) 0.72723(2) 0.404235(13) 0.02656(7) Uani d . 1 . I
  Si1B 1.00443(11) 0.17491(10) 0.37167(6) 0.0242(2) Uani d . 1 . Si
  Si2B 0.60918(14) 0.88172(12) 0.38958(6) 0.0315(3) Uani d . 1 . Si
  Si3B 0.25754(12) 0.46107(12) 0.33374(6) 0.0268(3) Uani d . 1 . Si
  O1B 0.8723(3) 0.2502(3) 0.3910(2) 0.0331(8) Uani d . 1 . O
  O2B 0.6203(3) 0.7535(3) 0.39006(15) 0.0295(7) Uani d . 1 . O
  O3B 0.3661(3) 0.4807(3) 0.35781(13) 0.0251(6) Uani d . 1 . O
  C1B 0.6130(4) 0.3772(3) 0.4310(2) 0.0190(7) Uani d . 1 . C
  C2B 0.7215(4) 0.3761(3) 0.4396(2) 0.0207(8) Uani d . 1 . C
  C3B 0.7198(4) 0.4794(3) 0.4410(2) 0.0196(7) Uani d . 1 . C
  C4B 0.6171(4) 0.5800(3) 0.4351(2) 0.0170(7) Uani d . 1 . C
  C5B 0.5122(4) 0.5752(3) 0.4245(2) 0.0185(7) Uani d . 1 . C
  C6B 0.5070(3) 0.4746(3) 0.4236(2) 0.0172(7) Uani d . 1 . C
  C11B 0.8333(4) 0.2685(4) 0.4460(2) 0.0240(8) Uani d . 1 . C
  H1B 0.8932(4) 0.2738(4) 0.4688(2) 0.029 Uiso calc R 1 . H
  H2B 0.8196(4) 0.2052(4) 0.4661(2) 0.029 Uiso calc R 1 . H
  C12B 1.0287(6) 0.2596(5) 0.3074(2) 0.0413(13) Uani d . 1 . C
  H3B 0.9708(6) 0.2759(5) 0.2768(2) 0.062 Uiso calc R 1 . H
  H4B 1.1073(6) 0.2178(5) 0.2948(2) 0.062 Uiso calc R 1 . H
  H5B 1.0208(6) 0.3299(5) 0.3166(2) 0.062 Uiso calc R 1 . H
  C13B 1.1124(5) 0.1407(5) 0.4321(2) 0.0387(12) Uani d . 1 . C
  H6B 1.0970(5) 0.0959(5) 0.4653(2) 0.058 Uiso calc R 1 . H
  H7B 1.1052(5) 0.2102(5) 0.4421(2) 0.058 Uiso calc R 1 . H
  H8B 1.1916(5) 0.0981(5) 0.4204(2) 0.058 Uiso calc R 1 . H
  C14B 1.0119(5) 0.0428(4) 0.3535(2) 0.0327(10) Uani d . 1 . C
  C15B 0.9077(5) 0.0710(5) 0.3130(3) 0.0445(14) Uani d . 1 . C
  H9B 0.9086(5) 0.1212(5) 0.2780(3) 0.067 Uiso calc R 1 . H
  H10B 0.8350(5) 0.1078(5) 0.3318(3) 0.067 Uiso calc R 1 . H
  H11B 0.9130(5) 0.0019(5) 0.3033(3) 0.067 Uiso calc R 1 . H
  C16B 1.1255(6) -0.0154(5) 0.3232(3) 0.050(2) Uani d . 1 . C
  H12B 1.1928(6) -0.0339(5) 0.3487(3) 0.075 Uiso calc R 1 . H
  H13B 1.1258(6) 0.0350(5) 0.2881(3) 0.075 Uiso calc R 1 . H
  H14B 1.1301(6) -0.0842(5) 0.3135(3) 0.075 Uiso calc R 1 . H
  C17B 1.0100(7) -0.0362(5) 0.4084(3) 0.057(2) Uani d . 1 . C
  H15B 1.0764(7) -0.0543(5) 0.4344(3) 0.085 Uiso calc R 1 . H
  H16B 1.0152(7) -0.1051(5) 0.3986(3) 0.085 Uiso calc R 1 . H
  H17B 0.9371(7) 0.0008(5) 0.4271(3) 0.085 Uiso calc R 1 . H
  C21B 0.6157(4) 0.6885(4) 0.4429(2) 0.0250(9) Uani d . 1 . C
  H18B 0.5437(4) 0.7322(4) 0.4615(2) 0.030 Uiso calc R 1 . H
  H19B 0.6833(4) 0.6717(4) 0.4685(2) 0.030 Uiso calc R 1 . H
  C22B 0.4730(7) 0.9687(6) 0.4227(3) 0.059(2) Uani d . 1 1 C
  H20B 0.4053(7) 0.9750(6) 0.4017(3) 0.089 Uiso calc R 1 1 H
  H21B 0.4673(7) 1.0436(6) 0.4212(3) 0.089 Uiso calc R 1 1 H
  H22B 0.4751(7) 0.9334(6) 0.4626(3) 0.089 Uiso calc R 1 1 H
  C23B 0.7390(7) 0.8675(6) 0.4276(3) 0.057(2) Uani d . 1 1 C
  H23B 0.7399(7) 0.8360(6) 0.4681(3) 0.086 Uiso calc R 1 1 H
  H24B 0.7370(7) 0.9413(6) 0.4240(3) 0.086 Uiso calc R 1 1 H
  H25B 0.8093(7) 0.8178(6) 0.4108(3) 0.086 Uiso calc R 1 1 H
  C24B 0.6022(5) 0.9415(5) 0.3122(2) 0.0368(11) Uani d . 1 1 C
  C25B 0.4918(7) 0.9483(7) 0.2820(3) 0.059(2) Uani d . 1 1 C
  H26B 0.4976(7) 0.8730(7) 0.2860(3) 0.089 Uiso calc R 1 1 H
  H27B 0.4871(7) 0.9808(7) 0.2413(3) 0.089 Uiso calc R 1 1 H
  H28B 0.4217(7) 0.9956(7) 0.2998(3) 0.089 Uiso calc R 1 1 H
  C26B 0.5892(7) 1.0617(5) 0.3049(3) 0.050(2) Uani d . 1 1 C
  H29B 0.5174(7) 1.1085(5) 0.3217(3) 0.075 Uiso calc R 1 1 H
  H30B 0.5857(7) 1.0926(5) 0.2641(3) 0.075 Uiso calc R 1 1 H
  H31B 0.6564(7) 1.0602(5) 0.3242(3) 0.075 Uiso calc R 1 1 H
  C27B 0.7164(7) 0.8660(6) 0.2856(3) 0.054(2) Uani d . 1 1 C
  H32B 0.7239(7) 0.7899(6) 0.2905(3) 0.082 Uiso calc R 1 1 H
  H33B 0.7837(7) 0.8641(6) 0.3049(3) 0.082 Uiso calc R 1 1 H
  H34B 0.7132(7) 0.8965(6) 0.2448(3) 0.082 Uiso calc R 1 1 H
  C31B 0.3920(4) 0.4711(4) 0.4163(2) 0.0216(8) Uani d . 1 1 C
  H35B 0.3969(4) 0.3996(4) 0.4381(2) 0.026 Uiso calc R 1 1 H
  H36B 0.3291(4) 0.5332(4) 0.4315(2) 0.026 Uiso calc R 1 1 H
  C32B 0.3093(6) 0.3983(7) 0.2689(3) 0.058(2) Uani d . 1 1 C
  H37B 0.3240(6) 0.4509(7) 0.2398(3) 0.087 Uiso calc R 1 1 H
  H38B 0.2495(6) 0.3822(7) 0.2537(3) 0.087 Uiso calc R 1 1 H
  H39B 0.3815(6) 0.3286(7) 0.2789(3) 0.087 Uiso calc R 1 1 H
  C33B 0.2289(6) 0.3613(5) 0.3899(3) 0.050(2) Uani d . 1 1 C
  H40B 0.2017(6) 0.3950(5) 0.4239(3) 0.075 Uiso calc R 1 1 H
  H41B 0.3010(6) 0.2916(5) 0.4002(3) 0.075 Uiso calc R 1 1 H
  H42B 0.1690(6) 0.3452(5) 0.3750(3) 0.075 Uiso calc R 1 1 H
  C34B 0.1227(5) 0.5991(4) 0.3162(2) 0.0312(10) Uani d . 1 1 C
  C35B 0.1497(7) 0.6833(5) 0.2742(3) 0.053(2) Uani d . 1 1 C
  H43B 0.1777(7) 0.6537(5) 0.2392(3) 0.079 Uiso calc R 1 1 H
  H44B 0.2099(7) 0.6957(5) 0.2917(3) 0.079 Uiso calc R 1 1 H
  H45B 0.0787(7) 0.7544(5) 0.2648(3) 0.079 Uiso calc R 1 1 H
  C36B 0.0258(6) 0.5826(6) 0.2886(3) 0.049(2) Uani d . 1 1 C
  H46B 0.0079(6) 0.5289(6) 0.3151(3) 0.073 Uiso calc R 1 1 H
  H47B 0.0525(6) 0.5541(6) 0.2532(3) 0.073 Uiso calc R 1 1 H
  H48B -0.0444(6) 0.6545(6) 0.2798(3) 0.073 Uiso calc R 1 1 H
  C37B 0.0790(5) 0.6481(5) 0.3705(3) 0.0416(13) Uani d . 1 1 C
  H49B 0.0612(5) 0.5955(5) 0.3980(3) 0.062 Uiso calc R 1 1 H
  H50B 0.0084(5) 0.7193(5) 0.3606(3) 0.062 Uiso calc R 1 1 H
  H51B 0.1395(5) 0.6607(5) 0.3875(3) 0.062 Uiso calc R 1 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
  I1A 0.0245(2) 0.0276(2) 0.0727(3) -0.00317(13) -0.0002(2) -0.0086(2)
  I2A 0.0456(2) 0.0287(2) 0.0493(2) -0.0252(2) 0.0148(2) -0.01465(14)
  I3A 0.02380(15) 0.0397(2) 0.0434(2) -0.01962(13) 0.00844(13) -0.01491(14)
  Si1A 0.0210(6) 0.0287(6) 0.0338(7) -0.0144(5) 0.0077(5) -0.0124(5)
  Si2A 0.0212(6) 0.0207(6) 0.0270(6) -0.0074(5) 0.0064(5) -0.0068(4)
  Si3A 0.0312(6) 0.0195(6) 0.0268(6) -0.0149(5) 0.0073(5) -0.0055(4)
  O1A 0.024(2) 0.035(2) 0.029(2) -0.0189(14) 0.0055(13) -0.0089(13)
  O2A 0.020(2) 0.052(2) 0.040(2) -0.006(2) 0.0058(14) -0.031(2)
  O3A 0.057(2) 0.033(2) 0.034(2) -0.034(2) 0.019(2) -0.0188(15)
  C1A 0.021(2) 0.024(2) 0.024(2) -0.010(2) 0.002(2) -0.005(2)
  C2A 0.026(2) 0.027(2) 0.021(2) -0.016(2) 0.002(2) -0.007(2)
  C3A 0.028(2) 0.019(2) 0.021(2) -0.014(2) 0.008(2) -0.0073(14)
  C4A 0.025(2) 0.027(2) 0.017(2) -0.012(2) 0.006(2) -0.0082(15)
  C5A 0.019(2) 0.023(2) 0.022(2) -0.012(2) 0.0026(15) -0.0047(15)
  C6A 0.027(2) 0.020(2) 0.021(2) -0.014(2) 0.004(2) -0.0052(14)
  C11A 0.026(2) 0.040(3) 0.027(2) -0.021(2) 0.003(2) -0.006(2)
  C12A 0.030(3) 0.054(4) 0.062(4) -0.025(3) 0.010(2) -0.033(3)
  C13A 0.027(2) 0.036(3) 0.038(3) -0.013(2) 0.001(2) -0.006(2)
  C14A 0.028(2) 0.026(2) 0.043(3) -0.011(2) 0.009(2) -0.002(2)
  C15A 0.052(4) 0.038(4) 0.075(5) 0.004(3) 0.011(4) 0.008(3)
  C16A 0.050(4) 0.082(6) 0.069(5) -0.036(4) 0.019(4) 0.008(4)
  C17A 0.110(7) 0.058(4) 0.033(3) -0.046(5) 0.002(4) -0.003(3)
  C21A 0.029(2) 0.022(2) 0.030(2) -0.010(2) 0.012(2) -0.009(2)
  C22A 0.032(3) 0.048(3) 0.042(3) -0.020(2) -0.005(2) -0.005(2)
  C23A 0.043(3) 0.025(2) 0.048(3) -0.015(2) 0.012(2) -0.004(2)
  C24A 0.038(3) 0.021(2) 0.025(2) -0.009(2) 0.009(2) -0.008(2)
  C25A 0.062(4) 0.036(3) 0.037(3) -0.030(3) 0.009(3) -0.002(2)
  C26A 0.052(4) 0.025(3) 0.051(4) -0.001(2) 0.024(3) -0.016(2)
  C27A 0.068(4) 0.039(3) 0.044(3) -0.019(3) -0.014(3) -0.014(3)
  C31A 0.029(2) 0.021(2) 0.028(2) -0.014(2) 0.003(2) -0.002(2)
  C32A 0.045(3) 0.031(3) 0.040(3) -0.020(2) 0.004(2) 0.001(2)
  C33A 0.046(3) 0.039(3) 0.037(3) -0.028(3) 0.013(2) -0.007(2)
  C34A 0.036(3) 0.022(2) 0.028(2) -0.012(2) 0.006(2) -0.010(2)
  C35A 0.052(3) 0.027(3) 0.038(3) -0.008(2) -0.001(3) -0.007(2)
  C36A 0.052(3) 0.029(3) 0.044(3) -0.021(2) 0.001(2) -0.015(2)
  C37A 0.043(3) 0.043(3) 0.049(4) -0.020(3) 0.020(3) -0.014(3)
  I1B 0.0377(2) 0.02185(14) 0.0352(2) -0.01839(12) 0.00996(13) -0.01060(11)
  I2B 0.02491(15) 0.0384(2) 0.0407(2) -0.01929(13) 0.00343(12) -0.01117(13)
  I3B 0.02444(14) 0.02060(13) 0.0307(2) -0.00635(11) 0.00110(11) -0.00559(10)
  Si1B 0.0221(6) 0.0200(6) 0.0275(6) -0.0066(5) 0.0016(5) -0.0052(4)
  Si2B 0.0394(8) 0.0254(7) 0.0333(7) -0.0171(6) 0.0017(6) -0.0070(5)
  Si3B 0.0270(6) 0.0303(7) 0.0285(7) -0.0160(5) 0.0015(5) -0.0103(5)
  O1B 0.029(2) 0.035(2) 0.029(2) -0.0061(15) 0.0034(14) -0.0154(15)
  O2B 0.037(2) 0.021(2) 0.034(2) -0.0183(14) -0.0004(14) 0.0008(13)
  O3B 0.027(2) 0.035(2) 0.021(2) -0.0203(14) 0.0034(12) -0.0064(12)
  C1B 0.025(2) 0.018(2) 0.017(2) -0.012(2) 0.0057(15) -0.0065(14)
  C2B 0.026(2) 0.018(2) 0.017(2) -0.009(2) 0.0045(15) -0.0026(14)
  C3B 0.024(2) 0.021(2) 0.016(2) -0.012(2) 0.0021(15) -0.0032(14)
  C4B 0.021(2) 0.017(2) 0.016(2) -0.0114(15) 0.0017(14) -0.0035(13)
  C5B 0.023(2) 0.020(2) 0.013(2) -0.010(2) 0.0022(14) -0.0034(13)
  C6B 0.019(2) 0.022(2) 0.014(2) -0.012(2) 0.0033(14) -0.0036(13)
  C11B 0.019(2) 0.022(2) 0.027(2) -0.007(2) 0.004(2) -0.003(2)
  C12B 0.051(3) 0.040(3) 0.036(3) -0.026(3) 0.006(2) -0.003(2)
  C13B 0.026(2) 0.048(3) 0.041(3) -0.014(2) -0.002(2) -0.011(2)
  C14B 0.032(2) 0.020(2) 0.043(3) -0.007(2) -0.001(2) -0.009(2)
  C15B 0.042(3) 0.037(3) 0.056(4) -0.014(3) -0.007(3) -0.020(3)
  C16B 0.047(4) 0.038(3) 0.053(4) -0.005(3) 0.004(3) -0.020(3)
  C17B 0.082(5) 0.032(3) 0.062(4) -0.033(3) -0.008(4) 0.002(3)
  C21B 0.031(2) 0.024(2) 0.025(2) -0.017(2) 0.001(2) -0.004(2)
  C22B 0.080(5) 0.039(3) 0.061(4) -0.024(3) 0.035(4) -0.025(3)
  C23B 0.073(5) 0.060(4) 0.060(4) -0.050(4) -0.021(4) 0.000(3)
  C24B 0.049(3) 0.032(3) 0.036(3) -0.025(2) 0.005(2) -0.004(2)
  C25B 0.057(4) 0.067(5) 0.052(4) -0.035(4) -0.018(3) 0.013(3)
  C26B 0.075(5) 0.026(3) 0.054(4) -0.030(3) 0.000(3) 0.003(2)
  C27B 0.079(5) 0.057(4) 0.041(3) -0.041(4) 0.027(3) -0.016(3)
  C31B 0.021(2) 0.028(2) 0.020(2) -0.014(2) 0.0039(15) -0.004(2)
  C32B 0.042(3) 0.085(5) 0.053(4) -0.021(3) 0.008(3) -0.049(4)
  C33B 0.043(3) 0.041(3) 0.073(4) -0.032(3) -0.016(3) 0.011(3)
  C34B 0.033(3) 0.034(3) 0.029(2) -0.019(2) -0.003(2) -0.001(2)
  C35B 0.080(5) 0.042(3) 0.042(3) -0.037(4) -0.006(3) 0.005(3)
  C36B 0.041(3) 0.047(3) 0.060(4) -0.020(3) -0.016(3) -0.008(3)
  C37B 0.037(3) 0.044(3) 0.048(3) -0.018(3) 0.007(2) -0.019(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
  I1A C1A . 2.122(4) ?
  I2A C3A . 2.118(4) ?
  I3A C5A . 2.115(4) ?
  Si1A O1A . 1.659(3) ?
  Si1A C12A . 1.860(5) ?
  Si1A C13A . 1.864(5) ?
  Si1A C14A . 1.879(6) ?
  Si2A O2A . 1.657(4) ?
  Si2A C23A . 1.851(5) ?
  Si2A C22A . 1.857(5) ?
  Si2A C24A . 1.883(5) ?
  Si3A O3A . 1.660(3) ?
  Si3A C32A . 1.857(6) ?
  Si3A C33A . 1.873(5) ?
  Si3A C34A . 1.887(5) ?
  O1A C11A . 1.422(6) ?
  O2A C21A . 1.410(5) ?
  O3A C31A . 1.413(6) ?
  C1A C6A . 1.392(6) ?
  C1A C2A . 1.405(6) ?
  C2A C3A . 1.399(6) ?
  C2A C11A . 1.511(6) ?
  C3A C4A . 1.406(6) ?
  C4A C5A . 1.398(6) ?
  C4A C21A . 1.519(6) ?
  C5A C6A . 1.400(6) ?
  C6A C31A . 1.512(6) ?
  C11A H1A . 0.99 ?
  C11A H2A . 0.99 ?
  C12A H3A . 0.98 ?
  C12A H4A . 0.98 ?
  C12A H5A . 0.98 ?
  C13A H6A . 0.98 ?
  C13A H7A . 0.98 ?
  C13A H8A . 0.98 ?
  C14A C15A . 1.526(8) ?
  C14A C17A . 1.530(9) ?
  C14A C16A . 1.535(8) ?
  C15A H9A . 0.98 ?
  C15A H10A . 0.98 ?
  C15A H11A . 0.98 ?
  C16A H12A . 0.98 ?
  C16A H13A . 0.98 ?
  C16A H14A . 0.98 ?
  C17A H15A . 0.98 ?
  C17A H16A . 0.98 ?
  C17A H17A . 0.98 ?
  C21A H18A . 0.99 ?
  C21A H19A . 0.99 ?
  C22A H20A . 0.98 ?
  C22A H21A . 0.98 ?
  C22A H22A . 0.98 ?
  C23A H23A . 0.98 ?
  C23A H24A . 0.98 ?
  C23A H25A . 0.98 ?
  C24A C26A . 1.531(7) ?
  C24A C25A . 1.537(7) ?
  C24A C27A . 1.541(8) ?
  C25A H26A . 0.98 ?
  C25A H27A . 0.98 ?
  C25A H28A . 0.98 ?
  C26A H29A . 0.98 ?
  C26A H30A . 0.98 ?
  C26A H31A . 0.98 ?
  C27A H32A . 0.98 ?
  C27A H33A . 0.98 ?
  C27A H34A . 0.98 ?
  C31A H35A . 0.99 ?
  C31A H36A . 0.99 ?
  C32A H37A . 0.98 ?
  C32A H38A . 0.98 ?
  C32A H39A . 0.98 ?
  C33A H40A . 0.98 ?
  C33A H41A . 0.98 ?
  C33A H42A . 0.98 ?
  C34A C35A . 1.530(7) ?
  C34A C36A . 1.535(7) ?
  C34A C37A . 1.542(7) ?
  C35A H43A . 0.98 ?
  C35A H44A . 0.98 ?
  C35A H45A . 0.98 ?
  C36A H46A . 0.98 ?
  C36A H47A . 0.98 ?
  C36A H48A . 0.98 ?
  C37A H49A . 0.98 ?
  C37A H50A . 0.98 ?
  C37A H51A . 0.98 ?
  I1B C1B . 2.125(4) ?
  I2B C3B . 2.120(4) ?
  I3B C5B . 2.112(4) ?
  Si1B O1B . 1.645(4) ?
  Si1B C12B . 1.847(6) ?
  Si1B C13B . 1.874(5) ?
  Si1B C14B . 1.884(5) ?
  Si2B O2B . 1.681(3) ?
  Si2B C23B . 1.836(6) ?
  Si2B C24B . 1.862(6) ?
  Si2B C22B . 1.865(7) ?
  Si3B O3B . 1.667(3) ?
  Si3B C32B . 1.861(5) ?
  Si3B C33B . 1.876(6) ?
  Si3B C34B . 1.884(5) ?
  O1B C11B . 1.411(5) ?
  O2B C21B . 1.417(5) ?
  O3B C31B . 1.412(5) ?
  C1B C6B . 1.398(6) ?
  C1B C2B . 1.405(6) ?
  C2B C3B . 1.401(6) ?
  C2B C11B . 1.510(6) ?
  C3B C4B . 1.399(6) ?
  C4B C5B . 1.409(6) ?
  C4B C21B . 1.512(5) ?
  C5B C6B . 1.402(5) ?
  C6B C31B . 1.514(5) ?
  C11B H1B . 0.99 ?
  C11B H2B . 0.99 ?
  C12B H3B . 0.98 ?
  C12B H4B . 0.98 ?
  C12B H5B . 0.98 ?
  C13B H6B . 0.98 ?
  C13B H7B . 0.98 ?
  C13B H8B . 0.98 ?
  C14B C15B . 1.533(8) ?
  C14B C17B . 1.539(8) ?
  C14B C16B . 1.545(8) ?
  C15B H9B . 0.98 ?
  C15B H10B . 0.98 ?
  C15B H11B . 0.98 ?
  C16B H12B . 0.98 ?
  C16B H13B . 0.98 ?
  C16B H14B . 0.98 ?
  C17B H15B . 0.98 ?
  C17B H16B . 0.98 ?
  C17B H17B . 0.98 ?
  C21B H18B . 0.99 ?
  C21B H19B . 0.99 ?
  C22B H20B . 0.98 ?
  C22B H21B . 0.98 ?
  C22B H22B . 0.98 ?
  C23B H23B . 0.98 ?
  C23B H24B . 0.98 ?
  C23B H25B . 0.98 ?
  C24B C26B . 1.543(7) ?
  C24B C27B . 1.560(9) ?
  C24B C25B . 1.566(9) ?
  C25B H26B . 0.98 ?
  C25B H27B . 0.98 ?
  C25B H28B . 0.98 ?
  C26B H29B . 0.98 ?
  C26B H30B . 0.98 ?
  C26B H31B . 0.98 ?
  C27B H32B . 0.98 ?
  C27B H33B . 0.98 ?
  C27B H34B . 0.98 ?
  C31B H35B . 0.99 ?
  C31B H36B . 0.99 ?
  C32B H37B . 0.98 ?
  C32B H38B . 0.98 ?
  C32B H39B . 0.98 ?
  C33B H40B . 0.98 ?
  C33B H41B . 0.98 ?
  C33B H42B . 0.98 ?
  C34B C35B . 1.532(8) ?
  C34B C37B . 1.536(7) ?
  C34B C36B . 1.543(7) ?
  C35B H43B . 0.98 ?
  C35B H44B . 0.98 ?
  C35B H45B . 0.98 ?
  C36B H46B . 0.98 ?
  C36B H47B . 0.98 ?
  C36B H48B . 0.98 ?
  C37B H49B . 0.98 ?
  C37B H50B . 0.98 ?
  C37B H51B . 0.98 ?