#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100190.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_4100190
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052587t
_journal_year                    2005
_chemical_formula_moiety         '3(C24 H20 O8 Si), 10(C3 H6 O2)'
_chemical_formula_sum            'C102 H120 O44 Si3'
_chemical_formula_weight         2134.25
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.926(4)
_cell_length_b                   16.926(4)
_cell_length_c                   38.794(16)
_cell_measurement_temperature    220(2)
_cell_volume                     11114(6)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.276
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4100190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 0.7500 0.1250 0.0218(3) Uani 1 4 d S . .
O13 O 0.32258(14) 0.50700(14) 0.09905(7) 0.0610(7) Uani 1 1 d . . .
H13 H 0.3038 0.4815 0.0827 0.091 Uiso 1 1 calc . . .
O15 O 0.51673(15) 0.57062(15) 0.01549(7) 0.0649(7) Uani 1 1 d . . .
H15A H 0.5300 0.5235 0.0146 0.097 Uiso 1 1 calc . . .
C11 C 0.4674(2) 0.6651(2) 0.09698(8) 0.0464(8) Uani 1 1 d . . .
C12 C 0.40484(19) 0.61776(19) 0.10811(8) 0.0444(8) Uani 1 1 d . . .
H12 H 0.3782 0.6286 0.1288 0.067 Uiso 1 1 calc . . .
C13 C 0.38308(19) 0.55350(19) 0.08739(8) 0.0448(8) Uani 1 1 d . . .
C14 C 0.4198(2) 0.5381(2) 0.05644(9) 0.0527(9) Uani 1 1 d . . .
H14 H 0.4033 0.4958 0.0425 0.079 Uiso 1 1 calc . . .
C15 C 0.4806(2) 0.5854(2) 0.04641(10) 0.0584(10) Uani 1 1 d . . .
C16 C 0.5042(2) 0.6489(2) 0.06600(10) 0.0557(9) Uani 1 1 d . . .
H16 H 0.5455 0.6814 0.0583 0.084 Uiso 1 1 calc . . .
Si2 Si 0.0000 0.2500 0.02865(2) 0.0225(2) Uani 1 2 d S . .
O23 O -0.17805(14) 0.49446(14) -0.00174(6) 0.0580(7) Uani 1 1 d . . .
H23 H -0.1983 0.4794 0.0166 0.087 Uiso 1 1 calc . . .
O25 O 0.02661(15) 0.43635(14) -0.07936(7) 0.0630(7) Uani 1 1 d . . .
H25 H 0.0588 0.4011 -0.0844 0.095 Uiso 1 1 calc . . .
C21 C -0.03111(19) 0.3337(2) 0.00062(9) 0.0468(8) Uani 1 1 d . . .
C22 C -0.09370(19) 0.3834(2) 0.01061(9) 0.0489(8) Uani 1 1 d . . .
H22 H -0.1204 0.3735 0.0314 0.073 Uiso 1 1 calc . . .
C23 C -0.11651(19) 0.44684(19) -0.00984(9) 0.0457(8) Uani 1 1 d . . .
C24 C -0.07624(19) 0.4638(2) -0.03988(9) 0.0476(8) Uani 1 1 d . . .
H24 H -0.0914 0.5070 -0.0536 0.071 Uiso 1 1 calc . . .
C25 C -0.0126(2) 0.4161(2) -0.04985(9) 0.0491(8) Uani 1 1 d . . .
C26 C 0.0101(2) 0.3519(2) -0.02992(9) 0.0483(8) Uani 1 1 d . . .
H26 H 0.0531 0.3206 -0.0368 0.072 Uiso 1 1 calc . . .
O33 O 0.25492(13) 0.41687(13) 0.05143(6) 0.0518(6) Uani 1 1 d . . .
H33 H 0.2355 0.4400 0.0346 0.078 Uiso 1 1 calc . . .
O35 O 0.18149(13) 0.22849(13) 0.13708(6) 0.0477(6) Uani 1 1 d . . .
H35 H 0.2257 0.2409 0.1446 0.072 Uiso 1 1 calc . . .
C31 C 0.08617(19) 0.27988(18) 0.05551(8) 0.0412(7) Uani 1 1 d . . .
C32 C 0.13769(19) 0.33853(19) 0.04338(9) 0.0464(8) Uani 1 1 d . . .
H32 H 0.1274 0.3639 0.0223 0.070 Uiso 1 1 calc . . .
C33 C 0.20380(17) 0.35907(17) 0.06248(8) 0.0360(7) Uani 1 1 d . . .
C34 C 0.22041(19) 0.32422(19) 0.09402(8) 0.0427(8) Uani 1 1 d . . .
H34 H 0.2649 0.3394 0.1070 0.064 Uiso 1 1 calc . . .
C35 C 0.1688(2) 0.26573(19) 0.10595(8) 0.0450(8) Uani 1 1 d . . .
C36 C 0.10313(18) 0.24320(18) 0.08769(8) 0.0391(7) Uani 1 1 d . . .
H36 H 0.0695 0.2037 0.0964 0.059 Uiso 1 1 calc . . .
O50 O 0.3705(3) 0.0946(3) 0.08055(13) 0.0712(14) Uani 0.668(6) 1 d PD A 1
C51 C 0.3057(5) 0.0897(6) 0.1055(2) 0.055(2) Uani 0.668(6) 1 d PD A 1
H51A H 0.3190 0.0516 0.1236 0.082 Uiso 0.668(6) 1 calc PR A 1
H51B H 0.2975 0.1414 0.1163 0.082 Uiso 0.668(6) 1 calc PR A 1
O52 O 0.2378(3) 0.0664(3) 0.08888(14) 0.0925(19) Uani 0.668(6) 1 d PD A 1
C53 C 0.2592(8) 0.0465(10) 0.0570(4) 0.074(6) Uani 0.668(6) 1 d PD A 1
H53A H 0.2376 0.0847 0.0405 0.112 Uiso 0.668(6) 1 calc PR A 1
H53B H 0.2380 -0.0058 0.0513 0.112 Uiso 0.668(6) 1 calc PR A 1
C54 C 0.3470(4) 0.0453(5) 0.05441(19) 0.080(2) Uani 0.668(6) 1 d PD A 1
H54A H 0.3677 -0.0083 0.0578 0.120 Uiso 0.668(6) 1 calc PR A 1
H54B H 0.3647 0.0651 0.0320 0.120 Uiso 0.668(6) 1 calc PR A 1
O60 O 0.2681(12) 0.0473(11) 0.0513(5) 0.074(6) Uani 0.332(6) 1 d PD A 2
C61 C 0.3234(8) -0.0049(8) 0.0703(3) 0.079(5) Uani 0.332(6) 1 d PD A 2
H61A H 0.2935 -0.0468 0.0818 0.118 Uiso 0.332(6) 1 calc PR A 2
H61B H 0.3599 -0.0297 0.0540 0.118 Uiso 0.332(6) 1 calc PR A 2
O62 O 0.3672(5) 0.0379(6) 0.0951(2) 0.072(3) Uani 0.332(6) 1 d PD A 2
C63 C 0.3252(10) 0.1036(9) 0.0992(4) 0.069(6) Uani 0.332(6) 1 d PD A 2
H63A H 0.3596 0.1479 0.1056 0.104 Uiso 0.332(6) 1 calc PR A 2
H63B H 0.2852 0.0966 0.1172 0.104 Uiso 0.332(6) 1 calc PR A 2
C64 C 0.2878(9) 0.1182(8) 0.0657(4) 0.093(5) Uani 0.332(6) 1 d PD A 2
H64A H 0.2403 0.1506 0.0687 0.139 Uiso 0.332(6) 1 calc PR A 2
H64B H 0.3243 0.1467 0.0505 0.139 Uiso 0.332(6) 1 calc PR A 2
O70 O 0.2018(3) 0.7297(3) 0.07439(14) 0.0586(14) Uani 0.495(3) 1 d PD B 1
C71 C 0.1488(4) 0.7566(4) 0.10232(18) 0.057(2) Uani 0.495(3) 1 d PD B 1
H71A H 0.0983 0.7285 0.1005 0.086 Uiso 0.495(3) 1 calc PR B 1
H71B H 0.1724 0.7432 0.1246 0.086 Uiso 0.495(3) 1 calc PR B 1
O72 O 0.1351(4) 0.8364(3) 0.10103(16) 0.0817(19) Uani 0.495(3) 1 d PD B 1
C73 C 0.1915(6) 0.8618(5) 0.0800(2) 0.084(3) Uani 0.495(3) 1 d PD B 1
H73A H 0.2378 0.8782 0.0934 0.126 Uiso 0.495(3) 1 calc PR B 1
H73B H 0.1726 0.9075 0.0668 0.126 Uiso 0.495(3) 1 calc PR B 1
C74 C 0.2131(8) 0.7981(5) 0.0566(3) 0.087(3) Uani 0.495(3) 1 d PD B 1
H74A H 0.1797 0.7992 0.0359 0.130 Uiso 0.495(3) 1 calc PR B 1
H74B H 0.2684 0.8031 0.0494 0.130 Uiso 0.495(3) 1 calc PR B 1
O80 O 0.2432(4) 0.7051(3) 0.05148(16) 0.0756(17) Uani 0.505(3) 1 d PD B 4
C81 C 0.2686(6) 0.7873(6) 0.0580(3) 0.081(3) Uani 0.505(3) 1 d PD B 4
H81A H 0.2257 0.8172 0.0689 0.121 Uiso 0.505(3) 1 calc PR B 4
H81B H 0.3144 0.7879 0.0734 0.121 Uiso 0.505(3) 1 calc PR B 4
O82 O 0.2882(4) 0.8208(3) 0.02615(16) 0.0789(18) Uani 0.505(3) 1 d PD B 4
C83 C 0.3284(5) 0.7621(5) 0.0117(2) 0.082(3) Uani 0.505(3) 1 d PD B 4
H83A H 0.3842 0.7649 0.0182 0.123 Uiso 0.505(3) 1 calc PR B 4
H83B H 0.3246 0.7651 -0.0135 0.123 Uiso 0.505(3) 1 calc PR B 4
C84 C 0.2931(6) 0.6886(6) 0.0242(2) 0.094(3) Uani 0.505(3) 1 d PD B 4
H84A H 0.2634 0.6631 0.0056 0.141 Uiso 0.505(3) 1 calc PR B 4
H84B H 0.3348 0.6522 0.0317 0.141 Uiso 0.505(3) 1 calc PR B 4
C91 C 0.5000 0.7500 0.89627(18) 0.091(2) Uani 1 2 d S . 1
H91A H 0.4684 0.7140 0.8821 0.109 Uiso 0.50 1 calc PR . 1
H91B H 0.5316 0.7860 0.8821 0.109 Uiso 0.50 1 calc PR . 1
C92 C 0.5362(3) 0.7258(3) 0.95997(13) 0.0816(13) Uani 1 1 d . . 1
H92A H 0.5818 0.7547 0.9691 0.098 Uiso 1 1 calc R . 1
H92B H 0.5293 0.6763 0.9727 0.098 Uiso 1 1 calc R . 1
O93 O 0.54202(18) 0.71305(18) 0.92300(9) 0.0870(9) Uani 1 1 d . C 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C11 . 7_564 1.885(3) y
Si1 C11 . . 1.885(3) y
Si1 C11 . 12_766 1.885(3) y
Si1 C11 . 14_565 1.885(3) y
O13 C13 . . 1.368(4) y
O13 H13 . . 0.83 ?
O15 C15 . . 1.370(4) y
O15 H15a . . 0.83 ?
C11 C16 . . 1.381(5) y
C11 C12 . . 1.396(4) y
C12 C13 . . 1.402(4) y
C12 H12 . . 0.94 ?
C13 C14 . . 1.377(4) y
C14 C15 . . 1.359(5) y
C14 H14 . . 0.94 ?
C15 C16 . . 1.375(5) y
C16 H16 . . 0.94 ?
Si2 C21 . 7_454 1.862(3) y
Si2 C21 . . 1.862(3) y
Si2 C31 . . 1.862(3) y
Si2 C31 . 7_454 1.862(3) y
O23 C23 . . 1.354(4) y
O23 H23 . . 0.83 ?
O25 C25 . . 1.367(4) y
O25 H25 . . 0.83 ?
C21 C22 . . 1.407(4) y
C21 C26 . . 1.409(4) y
C22 C23 . . 1.390(5) y
C22 H22 . . 0.94 ?
C23 C24 . . 1.380(4) y
C24 C25 . . 1.401(4) y
C24 H24 . . 0.94 ?
C25 C26 . . 1.387(5) y
C26 H26 . . 0.94 ?
O33 C33 . . 1.375(3) y
O33 H33 . . 0.83 ?
O35 C35 . . 1.379(4) y
O35 H35 . . 0.83 ?
C31 C32 . . 1.402(4) y
C31 C36 . . 1.424(4) y
C32 C33 . . 1.386(4) y
C32 H32 . . 0.94 ?
C33 C34 . . 1.387(4) y
C34 C35 . . 1.399(4) y
C34 H34 . . 0.94 ?
C35 C36 . . 1.372(4) y
C36 H36 . . 0.94 ?
O50 C54 . . 1.372(7) y
O50 C51 . . 1.466(8) y
C51 O52 . . 1.376(8) y
C51 H51a . . 0.98 ?
C51 H51b . . 0.98 ?
O52 C53 . . 1.332(14) y
C53 C54 . . 1.490(14) y
C53 H53a . . 0.98 ?
C53 H53b . . 0.98 ?
C54 H54a . . 0.98 ?
C54 H54b . . 0.98 ?
O60 C64 . . 1.364(15) y
O60 C61 . . 1.482(15) y
C61 O62 . . 1.414(12) y
C61 H61a . . 0.98 ?
C61 H61b . . 0.98 ?
O62 C63 . . 1.329(15) y
C63 C64 . . 1.469(15) y
C63 H63a . . 0.98 ?
C63 H63b . . 0.98 ?
C64 H64a . . 0.98 ?
C64 H64b . . 0.98 ?
O70 C74 . . 1.362(9) y
O70 C71 . . 1.480(8) y
C71 O72 . . 1.371(8) y
C71 H71a . . 0.98 ?
C71 H71b . . 0.98 ?
O72 C73 . . 1.328(9) y
C73 C74 . . 1.457(10) y
C73 H73a . . 0.98 ?
C73 H73b . . 0.98 ?
C74 H74a . . 0.98 ?
C74 H74b . . 0.98 ?
O80 C84 . . 1.383(9) y
O80 C81 . . 1.478(10) y
C81 O82 . . 1.400(9) y
C81 H81a . . 0.98 ?
C81 H81b . . 0.98 ?
O82 C83 . . 1.328(9) y
C83 C84 . . 1.463(10) y
C83 H83a . . 0.98 ?
C83 H83b . . 0.98 ?
C84 H84a . . 0.98 ?
C84 H84b . . 0.98 ?
C91 O93 . . 1.404(5) y
C91 O93 . 7_564 1.404(5) y
C91 H91a . . 0.98 ?
C91 H91b . . 0.98 ?
C92 O93 . . 1.454(5) y
C92 C92 . 7_564 1.473(8) y
C92 H92a . . 0.98 ?
C92 H92b . . 0.98 ?
