#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/68/2016866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016866
loop_
_publ_author_name
'Foces-Foces, C.'
'López-Rodríguez, M.'
_publ_section_title
;
 Hydrogen-bonded layered structures in two
 bis(tert-butyldimethylsilyloxy)-substituted cyclic diol
 derivatives
;
_journal_coeditor_code           GD3255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o657
_journal_page_last               o660
_journal_paper_doi               10.1107/S0108270108038286
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H40 O6 Si2'
_chemical_formula_moiety         'C20 H40 O6 Si2'
_chemical_formula_sum            'C20 H40 O6 Si2'
_chemical_formula_weight         432.70
_chemical_name_systematic
;4,8-Bis(tert-butyldimethylsilyloxy)-2,6-dioxatricyclo[3.3.1^3,7^]decane-
1,3-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.676(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0964(17)
_cell_length_b                   13.6368(15)
_cell_length_c                   24.291(2)
_cell_measurement_reflns_used    37761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.05
_cell_volume                     4790.4(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36437
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+1.8497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                8213
_reflns_number_total             10345
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3255.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4790.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016866
_cod_database_fobs_code          2016866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Si Si1A 0.41960(3) 0.04184(4) 0.62090(2) 0.01588(11) Uani d . 1
Si Si2A -0.13487(3) 0.24051(4) 0.60972(2) 0.01651(11) Uani d . 1
O O1A 0.09501(8) 0.11486(10) 0.52964(5) 0.0222(3) Uani d . 1
O O2A 0.22341(8) 0.01806(9) 0.69660(5) 0.0191(3) Uani d . 1
H H2OA 0.2740 0.0440 0.7143 0.023 Uiso calc R 1
O O3A 0.13396(9) 0.33102(9) 0.65443(6) 0.0243(3) Uani d . 1
H H3OA 0.0994 0.3278 0.6760 0.029 Uiso calc R 1
O O4A 0.32825(8) 0.10097(9) 0.62954(5) 0.0196(3) Uani d . 1
O O5A -0.02308(8) 0.21055(9) 0.63124(5) 0.0194(3) Uani d . 1
O O6A 0.17437(8) 0.17144(8) 0.66975(5) 0.0157(3) Uani d . 1
C C1A 0.18808(12) 0.14827(14) 0.55736(8) 0.0205(4) Uani d . 1
H H1A 0.2232 0.1512 0.5282 0.025 Uiso calc R 1
C C2A 0.23504(11) 0.07482(13) 0.60411(7) 0.0172(4) Uani d . 1
H H2A 0.2324 0.0080 0.5867 0.021 Uiso calc R 1
C C3A 0.18030(12) 0.07453(12) 0.64816(8) 0.0165(4) Uani d . 1
C C4A 0.08398(12) 0.03681(13) 0.61853(8) 0.0188(4) Uani d . 1
H H4A1 0.0467 0.0341 0.6460 0.023 Uiso calc R 1
H H4A2 0.0872 -0.0300 0.6033 0.023 Uiso calc R 1
C C5A 0.04043(12) 0.10747(14) 0.56967(8) 0.0193(4) Uani d . 1
H H5A -0.0230 0.0839 0.5488 0.023 Uiso calc R 1
C C6A 0.03375(12) 0.21011(13) 0.59365(8) 0.0180(4) Uani d . 1
H H6A 0.0076 0.2564 0.5611 0.022 Uiso calc R 1
C C7A 0.13187(12) 0.24215(12) 0.62603(8) 0.0176(4) Uani d . 1
C C8A 0.18757(13) 0.24957(14) 0.58334(8) 0.0214(4) Uani d . 1
H H8A1 0.2515 0.2710 0.6029 0.026 Uiso calc R 1
H H8A2 0.1591 0.2978 0.5529 0.026 Uiso calc R 1
C C9A 0.48739(14) -0.00420(16) 0.69236(8) 0.0288(4) Uani d . 1
H H9A1 0.5015 0.0503 0.7198 0.035 Uiso calc R 1
H H9A2 0.5452 -0.0334 0.6894 0.035 Uiso calc R 1
H H9A3 0.4513 -0.0539 0.7057 0.035 Uiso calc R 1
C C10A 0.38318(14) -0.06307(14) 0.57082(9) 0.0263(4) Uani d . 1
H H0A1 0.3473 -0.0388 0.5330 0.032 Uiso calc R 1
H H0A2 0.3449 -0.1079 0.5858 0.032 Uiso calc R 1
H H0A3 0.4380 -0.0979 0.5672 0.032 Uiso calc R 1
C C11A 0.48746(12) 0.13426(14) 0.59162(8) 0.0218(4) Uani d . 1
C C14A 0.51674(16) 0.21995(16) 0.63349(10) 0.0364(5) Uani d . 1
H H41A 0.4618 0.2502 0.6400 0.044 Uiso calc R 1
H H42A 0.5499 0.2687 0.6172 0.044 Uiso calc R 1
H H43A 0.5574 0.1959 0.6701 0.044 Uiso calc R 1
C C13A 0.57426(14) 0.08543(17) 0.58313(11) 0.0364(5) Uani d . 1
H H31A 0.6140 0.0627 0.6203 0.044 Uiso calc R 1
H H32A 0.6081 0.1330 0.5666 0.044 Uiso calc R 1
H H33A 0.5561 0.0294 0.5570 0.044 Uiso calc R 1
C C12A 0.42851(15) 0.17405(18) 0.53377(9) 0.0375(5) Uani d . 1
H H21A 0.3745 0.2083 0.5391 0.045 Uiso calc R 1
H H22A 0.4079 0.1195 0.5068 0.045 Uiso calc R 1
H H23A 0.4654 0.2198 0.5183 0.045 Uiso calc R 1
C C15A -0.18278(14) 0.18649(15) 0.66518(9) 0.0273(4) Uani d . 1
H H51A -0.2501 0.1944 0.6534 0.033 Uiso calc R 1
H H52A -0.1562 0.2200 0.7019 0.033 Uiso calc R 1
H H53A -0.1673 0.1166 0.6695 0.033 Uiso calc R 1
C C16A -0.19097(13) 0.18904(14) 0.53711(8) 0.0227(4) Uani d . 1
H H61A -0.1820 0.1178 0.5379 0.027 Uiso calc R 1
H H62A -0.1632 0.2184 0.5092 0.027 Uiso calc R 1
H H63A -0.2573 0.2038 0.5261 0.027 Uiso calc R 1
C C17A -0.15065(12) 0.37782(13) 0.60809(8) 0.0210(4) Uani d . 1
C C19A -0.09288(15) 0.42424(15) 0.66454(10) 0.0343(5) Uani d . 1
H H91A -0.1091 0.4937 0.6652 0.041 Uiso calc R 1
H H92A -0.0270 0.4182 0.6674 0.041 Uiso calc R 1
H H93A -0.1056 0.3904 0.6971 0.041 Uiso calc R 1
C C18A -0.12344(15) 0.42309(14) 0.55749(10) 0.0323(5) Uani d . 1
H H81A -0.0585 0.4080 0.5612 0.039 Uiso calc R 1
H H82A -0.1317 0.4944 0.5576 0.039 Uiso calc R 1
H H83A -0.1627 0.3959 0.5214 0.039 Uiso calc R 1
C C20A -0.25328(13) 0.40016(16) 0.60104(10) 0.0313(5) Uani d . 1
H H04A -0.2704 0.3745 0.6343 0.038 Uiso calc R 1
H H05A -0.2915 0.3689 0.5659 0.038 Uiso calc R 1
H H06A -0.2632 0.4712 0.5985 0.038 Uiso calc R 1
Si Si1B 0.65266(3) 0.30319(4) 0.87712(2) 0.01712(11) Uani d . 1
Si Si2B 0.09529(4) 0.09522(4) 0.84202(2) 0.02305(13) Uani d . 1
O O1B 0.37631(8) 0.09564(9) 0.78933(5) 0.0193(3) Uani d . 1
O O2B 0.49282(9) 0.20760(10) 0.95372(6) 0.0266(3) Uani d . 1
H H2OB 0.5111 0.2661 0.9574 0.032 Uiso calc R 1
O O3B 0.23018(9) 0.32886(9) 0.83051(6) 0.0254(3) Uani d . 1
H H3OB 0.2475 0.3826 0.8202 0.031 Uiso calc R 1
O O4B 0.53851(8) 0.28982(9) 0.85735(6) 0.0212(3) Uani d . 1
O O5B 0.20150(8) 0.13867(9) 0.86444(5) 0.0194(3) Uani d . 1
O O6B 0.36471(8) 0.26526(9) 0.88786(5) 0.0195(3) Uani d . 1
C C1B 0.41857(12) 0.19141(13) 0.79366(8) 0.0184(4) Uani d . 1
H H1B 0.4508 0.1982 0.7632 0.022 Uiso calc R 1
C C2B 0.48968(12) 0.20007(13) 0.85272(8) 0.0188(4) Uani d . 1
H H2B 0.5344 0.1444 0.8580 0.023 Uiso calc R 1
C C3B 0.43644(12) 0.19251(13) 0.89793(8) 0.0181(4) Uani d . 1
C C4B 0.39441(12) 0.09087(13) 0.89272(8) 0.0205(4) Uani d . 1
H H4B1 0.3606 0.0818 0.9217 0.025 Uiso calc R 1
H H4B2 0.4436 0.0405 0.8992 0.025 Uiso calc R 1
C C5B 0.32849(12) 0.08091(13) 0.83250(8) 0.0177(4) Uani d . 1
H H5B 0.3005 0.0138 0.8279 0.021 Uiso calc R 1
C C6B 0.25183(12) 0.15708(12) 0.82394(7) 0.0161(4) Uani d . 1
H H6B 0.2092 0.1516 0.7841 0.019 Uiso calc R 1
C C7B 0.29680(12) 0.25788(13) 0.83217(8) 0.0181(4) Uani d . 1
C C8B 0.34638(12) 0.27142(13) 0.78598(8) 0.0192(4) Uani d . 1
H H8B1 0.3015 0.2669 0.7473 0.023 Uiso calc R 1
H H8B2 0.3763 0.3367 0.7899 0.023 Uiso calc R 1
C C9B 0.66876(14) 0.42870(14) 0.90772(9) 0.0256(4) Uani d . 1
H H9B1 0.7350 0.4431 0.9223 0.031 Uiso calc R 1
H H9B2 0.6404 0.4331 0.9392 0.031 Uiso calc R 1
H H9B3 0.6394 0.4762 0.8778 0.031 Uiso calc R 1
C C10B 0.70940(14) 0.20805(14) 0.93043(8) 0.0251(4) Uani d . 1
H H01B 0.6789 0.2051 0.9610 0.030 Uiso calc R 1
H H02B 0.7748 0.2248 0.9471 0.030 Uiso calc R 1
H H03B 0.7045 0.1441 0.9113 0.030 Uiso calc R 1
C C11B 0.70074(13) 0.29389(14) 0.81337(8) 0.0221(4) Uani d . 1
C C13B 0.80314(15) 0.32337(19) 0.83221(11) 0.0414(6) Uani d . 1
H H31B 0.8088 0.3918 0.8450 0.050 Uiso calc R 1
H H32B 0.8290 0.3161 0.7998 0.050 Uiso calc R 1
H H33B 0.8370 0.2810 0.8639 0.050 Uiso calc R 1
C C14B 0.69271(15) 0.18841(15) 0.79093(9) 0.0297(5) Uani d . 1
H H41B 0.7160 0.1848 0.7573 0.036 Uiso calc R 1
H H42B 0.6278 0.1680 0.7801 0.036 Uiso calc R 1
H H43B 0.7292 0.1449 0.8211 0.036 Uiso calc R 1
C C12B 0.64758(17) 0.36152(17) 0.76517(10) 0.0386(5) Uani d . 1
H H21B 0.6729 0.3558 0.7324 0.046 Uiso calc R 1
H H22B 0.6535 0.4294 0.7789 0.046 Uiso calc R 1
H H23B 0.5822 0.3428 0.7532 0.046 Uiso calc R 1
C C15B 0.01819(17) 0.1903(2) 0.79942(12) 0.0587(8) Uani d . 1
H H51B -0.0464 0.1701 0.7927 0.070 Uiso calc R 1
H H52B 0.0314 0.1986 0.7625 0.070 Uiso calc R 1
H H53B 0.0287 0.2525 0.8205 0.070 Uiso calc R 1
C C16B 0.09327(19) -0.0162(2) 0.79756(12) 0.0574(8) Uani d . 1
H H61B 0.0944 0.0032 0.7589 0.069 Uiso calc R 1
H H62B 0.0369 -0.0537 0.7950 0.069 Uiso calc R 1
H H63B 0.1475 -0.0568 0.8154 0.069 Uiso calc R 1
C C17B 0.06307(13) 0.06365(14) 0.90903(8) 0.0237(4) Uani d . 1
C C20B -0.03586(15) 0.02295(18) 0.89295(11) 0.0392(6) Uani d . 1
H H04B -0.0789 0.0727 0.8715 0.047 Uiso calc R 1
H H05B -0.0522 0.0059 0.9280 0.047 Uiso calc R 1
H H06B -0.0397 -0.0357 0.8691 0.047 Uiso calc R 1
C C18B 0.06839(17) 0.15516(16) 0.94604(10) 0.0370(5) Uani d . 1
H H81B 0.0235 0.2037 0.9250 0.044 Uiso calc R 1
H H82B 0.1308 0.1829 0.9551 0.044 Uiso calc R 1
H H83B 0.0543 0.1376 0.9817 0.044 Uiso calc R 1
C C19B 0.12942(16) -0.01414(17) 0.94364(10) 0.0370(5) Uani d . 1
H H91B 0.1260 -0.0733 0.9202 0.044 Uiso calc R 1
H H92B 0.1119 -0.0303 0.9784 0.044 Uiso calc R 1
H H93B 0.1927 0.0115 0.9544 0.044 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4A Si1A C9A 107.53(8) ?
O4A Si1A C10A 110.87(8) ?
C9A Si1A C10A 109.44(10) ?
O4A Si1A C11A 106.47(8) ?
C9A Si1A C11A 111.44(9) ?
C10A Si1A C11A 111.00(9) ?
O5A Si2A C15A 104.21(8) ?
O5A Si2A C16A 110.43(7) ?
C15A Si2A C16A 111.86(9) ?
O5A Si2A C17A 111.10(7) ?
C15A Si2A C17A 109.65(9) ?
C16A Si2A C17A 109.52(9) ?
C1A O1A C5A 111.93(13) ?
C3A O2A H2OA 109.5 ?
C7A O3A H3OA 109.5 ?
C2A O4A Si1A 125.60(10) ?
C6A O5A Si2A 122.90(10) ?
C3A O6A C7A 114.10(13) ?
O1A C1A C8A 111.08(14) ?
O1A C1A C2A 108.73(14) ?
C8A C1A C2A 110.12(15) ?
O1A C1A H1A 109.0 ?
C8A C1A H1A 109.0 ?
C2A C1A H1A 109.0 ?
O4A C2A C1A 110.59(14) ?
O4A C2A C3A 111.46(14) ?
C1A C2A C3A 107.06(13) ?
O4A C2A H2A 109.2 ?
C1A C2A H2A 109.2 ?
C3A C2A H2A 109.2 ?
O2A C3A O6A 105.20(13) ?
O2A C3A C4A 111.32(14) ?
O6A C3A C4A 109.54(13) ?
O2A C3A C2A 112.04(14) ?
O6A C3A C2A 110.90(14) ?
C4A C3A C2A 107.80(10) yes
C3A C4A C5A 107.21(14) ?
C3A C4A H4A1 110.3 ?
C5A C4A H4A1 110.3 ?
C3A C4A H4A2 110.3 ?
C5A C4A H4A2 110.3 ?
H4A1 C4A H4A2 108.5 ?
O1A C5A C4A 111.46(14) ?
O1A C5A C6A 107.72(14) ?
C4A C5A C6A 110.04(14) ?
O1A C5A H5A 109.2 ?
C4A C5A H5A 109.2 ?
C6A C5A H5A 109.2 ?
O5A C6A C7A 110.05(14) ?
O5A C6A C5A 111.49(14) ?
C7A C6A C5A 107.30(14) ?
O5A C6A H6A 109.3 ?
C7A C6A H6A 109.3 ?
C5A C6A H6A 109.3 ?
O3A C7A O6A 106.00(14) ?
O3A C7A C8A 110.09(14) ?
O6A C7A C8A 109.38(13) ?
O3A C7A C6A 112.66(14) ?
O6A C7A C6A 110.41(14) ?
C8A C7A C6A 108.3(2) yes
C7A C8A C1A 107.07(14) ?
C7A C8A H8A1 110.3 ?
C1A C8A H8A1 110.3 ?
C7A C8A H8A2 110.3 ?
C1A C8A H8A2 110.3 ?
H8A1 C8A H8A2 108.6 ?
Si1A C9A H9A1 109.5 ?
Si1A C9A H9A2 109.5 ?
H9A1 C9A H9A2 109.5 ?
Si1A C9A H9A3 109.5 ?
H9A1 C9A H9A3 109.5 ?
H9A2 C9A H9A3 109.5 ?
Si1A C10A H0A1 109.5 ?
Si1A C10A H0A2 109.5 ?
H0A1 C10A H0A2 109.5 ?
Si1A C10A H0A3 109.5 ?
H0A1 C10A H0A3 109.5 ?
H0A2 C10A H0A3 109.5 ?
C14A C11A C12A 108.71(18) ?
C14A C11A C13A 109.02(17) ?
C12A C11A C13A 108.91(17) ?
C14A C11A Si1A 110.14(13) ?
C12A C11A Si1A 110.31(13) ?
C13A C11A Si1A 109.72(14) ?
C11A C14A H41A 109.5 ?
C11A C14A H42A 109.5 ?
H41A C14A H42A 109.5 ?
C11A C14A H43A 109.5 ?
H41A C14A H43A 109.5 ?
H42A C14A H43A 109.5 ?
C11A C13A H31A 109.5 ?
C11A C13A H32A 109.5 ?
H31A C13A H32A 109.5 ?
C11A C13A H33A 109.5 ?
H31A C13A H33A 109.5 ?
H32A C13A H33A 109.5 ?
C11A C12A H21A 109.5 ?
C11A C12A H22A 109.5 ?
H21A C12A H22A 109.5 ?
C11A C12A H23A 109.5 ?
H21A C12A H23A 109.5 ?
H22A C12A H23A 109.5 ?
Si2A C15A H51A 109.5 ?
Si2A C15A H52A 109.5 ?
H51A C15A H52A 109.5 ?
Si2A C15A H53A 109.5 ?
H51A C15A H53A 109.5 ?
H52A C15A H53A 109.5 ?
Si2A C16A H61A 109.5 ?
Si2A C16A H62A 109.5 ?
H61A C16A H62A 109.5 ?
Si2A C16A H63A 109.5 ?
H61A C16A H63A 109.5 ?
H62A C16A H63A 109.5 ?
C18A C17A C19A 109.63(17) ?
C18A C17A C20A 108.90(17) ?
C19A C17A C20A 108.26(16) ?
C18A C17A Si2A 110.81(12) ?
C19A C17A Si2A 110.77(13) ?
C20A C17A Si2A 108.40(13) ?
C17A C19A H91A 109.5 ?
C17A C19A H92A 109.5 ?
H91A C19A H92A 109.5 ?
C17A C19A H93A 109.5 ?
H91A C19A H93A 109.5 ?
H92A C19A H93A 109.5 ?
C17A C18A H81A 109.5 ?
C17A C18A H82A 109.5 ?
H81A C18A H82A 109.5 ?
C17A C18A H83A 109.5 ?
H81A C18A H83A 109.5 ?
H82A C18A H83A 109.5 ?
C17A C20A H04A 109.5 ?
C17A C20A H05A 109.5 ?
H04A C20A H05A 109.5 ?
C17A C20A H06A 109.5 ?
H04A C20A H06A 109.5 ?
H05A C20A H06A 109.5 ?
O4B Si1B C9B 102.89(8) ?
O4B Si1B C10B 110.92(8) ?
C9B Si1B C10B 112.56(9) ?
O4B Si1B C11B 111.45(8) ?
C9B Si1B C11B 110.66(9) ?
C10B Si1B C11B 108.34(9) ?
O5B Si2B C15B 109.24(11) ?
O5B Si2B C16B 109.75(9) ?
C15B Si2B C16B 110.21(15) ?
O5B Si2B C17B 105.39(8) ?
C15B Si2B C17B 111.59(10) ?
C16B Si2B C17B 110.55(11) ?
C1B O1B C5B 111.99(12) ?
C3B O2B H2OB 109.5 ?
C7B O3B H3OB 109.5 ?
C2B O4B Si1B 126.20(10) ?
C6B O5B Si2B 119.70(10) ?
C3B O6B C7B 114.09(13) ?
O1B C1B C8B 110.80(14) ?
O1B C1B C2B 108.33(14) ?
C8B C1B C2B 110.25(14) ?
O1B C1B H1B 109.1 ?
C8B C1B H1B 109.1 ?
C2B C1B H1B 109.1 ?
O4B C2B C1B 110.50(14) ?
O4B C2B C3B 111.57(14) ?
C1B C2B C3B 107.12(14) ?
O4B C2B H2B 109.2 ?
C1B C2B H2B 109.2 ?
C3B C2B H2B 109.2 ?
O2B C3B O6B 106.49(14) ?
O2B C3B C4B 109.92(15) ?
O6B C3B C4B 109.91(14) ?
O2B C3B C2B 112.69(14) ?
O6B C3B C2B 110.77(14) ?
C4B C3B C2B 107.10(10) yes
C3B C4B C5B 107.75(14) ?
C3B C4B H4B1 110.2 ?
C5B C4B H4B1 110.2 ?
C3B C4B H4B2 110.2 ?
C5B C4B H4B2 110.2 ?
H4B1 C4B H4B2 108.5 ?
O1B C5B C4B 111.07(14) ?
O1B C5B C6B 108.88(14) ?
C4B C5B C6B 109.39(14) ?
O1B C5B H5B 109.2 ?
C4B C5B H5B 109.2 ?
C6B C5B H5B 109.2 ?
O5B C6B C7B 111.98(13) ?
O5B C6B C5B 108.64(14) ?
C7B C6B C5B 107.77(14) ?
O5B C6B H6B 109.5 ?
C7B C6B H6B 109.5 ?
C5B C6B H6B 109.5 ?
O3B C7B O6B 106.96(14) ?
O3B C7B C6B 109.52(14) ?
O6B C7B C6B 110.82(14) ?
O3B C7B C8B 113.45(15) ?
O6B C7B C8B 108.24(14) ?
C6B C7B C8B 107.90(10) yes
C1B C8B C7B 108.00(14) ?
C1B C8B H8B1 110.1 ?
C7B C8B H8B1 110.1 ?
C1B C8B H8B2 110.1 ?
C7B C8B H8B2 110.1 ?
H8B1 C8B H8B2 108.4 ?
Si1B C9B H9B1 109.5 ?
Si1B C9B H9B2 109.5 ?
H9B1 C9B H9B2 109.5 ?
Si1B C9B H9B3 109.5 ?
H9B1 C9B H9B3 109.5 ?
H9B2 C9B H9B3 109.5 ?
Si1B C10B H01B 109.5 ?
Si1B C10B H02B 109.5 ?
H01B C10B H02B 109.5 ?
Si1B C10B H03B 109.5 ?
H01B C10B H03B 109.5 ?
H02B C10B H03B 109.5 ?
C12B C11B C14B 108.93(17) ?
C12B C11B C13B 109.49(18) ?
C14B C11B C13B 108.81(17) ?
C12B C11B Si1B 110.27(13) ?
C14B C11B Si1B 110.15(12) ?
C13B C11B Si1B 109.17(14) ?
C11B C13B H31B 109.5 ?
C11B C13B H32B 109.5 ?
H31B C13B H32B 109.5 ?
C11B C13B H33B 109.5 ?
H31B C13B H33B 109.5 ?
H32B C13B H33B 109.5 ?
C11B C14B H41B 109.5 ?
C11B C14B H42B 109.5 ?
H41B C14B H42B 109.5 ?
C11B C14B H43B 109.5 ?
H41B C14B H43B 109.5 ?
H42B C14B H43B 109.5 ?
C11B C12B H21B 109.5 ?
C11B C12B H22B 109.5 ?
H21B C12B H22B 109.5 ?
C11B C12B H23B 109.5 ?
H21B C12B H23B 109.5 ?
H22B C12B H23B 109.5 ?
Si2B C15B H51B 109.5 ?
Si2B C15B H52B 109.5 ?
H51B C15B H52B 109.5 ?
Si2B C15B H53B 109.5 ?
H51B C15B H53B 109.5 ?
H52B C15B H53B 109.5 ?
Si2B C16B H61B 109.5 ?
Si2B C16B H62B 109.5 ?
H61B C16B H62B 109.5 ?
Si2B C16B H63B 109.5 ?
H61B C16B H63B 109.5 ?
H62B C16B H63B 109.5 ?
C18B C17B C20B 109.17(17) ?
C18B C17B C19B 109.09(18) ?
C20B C17B C19B 108.91(17) ?
C18B C17B Si2B 109.88(14) ?
C20B C17B Si2B 109.72(14) ?
C19B C17B Si2B 110.05(13) ?
C17B C20B H04B 109.5 ?
C17B C20B H05B 109.5 ?
H04B C20B H05B 109.5 ?
C17B C20B H06B 109.5 ?
H04B C20B H06B 109.5 ?
H05B C20B H06B 109.5 ?
C17B C18B H81B 109.5 ?
C17B C18B H82B 109.5 ?
H81B C18B H82B 109.5 ?
C17B C18B H83B 109.5 ?
H81B C18B H83B 109.5 ?
H82B C18B H83B 109.5 ?
C17B C19B H91B 109.5 ?
C17B C19B H92B 109.5 ?
H91B C19B H92B 109.5 ?
C17B C19B H93B 109.5 ?
H91B C19B H93B 109.5 ?
H92B C19B H93B 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1A O4A 1.6620(12) ?
Si1A C9A 1.854(2) ?
Si1A C10A 1.8562(19) ?
Si1A C11A 1.8873(19) ?
Si2A O5A 1.6680(13) ?
Si2A C15A 1.8548(19) ?
Si2A C16A 1.8610(19) ?
Si2A C17A 1.8865(19) ?
O1A C1A 1.446(2) ?
O1A C5A 1.447(2) ?
O2A C3A 1.401(2) yes
O2A H2OA 0.8400 ?
O3A C7A 1.390(2) yes
O3A H3OA 0.8400 ?
O4A C2A 1.411(2) ?
O5A C6A 1.4209(19) ?
O6A C3A 1.434(2) ?
O6A C7A 1.442(2) ?
C1A C8A 1.520(3) ?
C1A C2A 1.527(3) ?
C1A H1A 1.0000 ?
C2A C3A 1.528(2) ?
C2A H2A 1.0000 ?
C3A C4A 1.515(2) ?
C4A C5A 1.524(3) ?
C4A H4A1 0.9900 ?
C4A H4A2 0.9900 ?
C5A C6A 1.531(2) ?
C5A H5A 1.0000 ?
C6A C7A 1.528(2) ?
C6A H6A 1.0000 ?
C7A C8A 1.515(2) ?
C8A H8A1 0.9900 ?
C8A H8A2 0.9900 ?
C9A H9A1 0.9800 ?
C9A H9A2 0.9800 ?
C9A H9A3 0.9800 ?
C10A H0A1 0.9800 ?
C10A H0A2 0.9800 ?
C10A H0A3 0.9800 ?
C11A C14A 1.529(3) ?
C11A C12A 1.531(3) ?
C11A C13A 1.536(3) ?
C14A H41A 0.9800 ?
C14A H42A 0.9800 ?
C14A H43A 0.9800 ?
C13A H31A 0.9800 ?
C13A H32A 0.9800 ?
C13A H33A 0.9800 ?
C12A H21A 0.9800 ?
C12A H22A 0.9800 ?
C12A H23A 0.9800 ?
C15A H51A 0.9800 ?
C15A H52A 0.9800 ?
C15A H53A 0.9800 ?
C16A H61A 0.9800 ?
C16A H62A 0.9800 ?
C16A H63A 0.9800 ?
C17A C18A 1.533(3) ?
C17A C19A 1.535(3) ?
C17A C20A 1.540(2) ?
C19A H91A 0.9800 ?
C19A H92A 0.9800 ?
C19A H93A 0.9800 ?
C18A H81A 0.9800 ?
C18A H82A 0.9800 ?
C18A H83A 0.9800 ?
C20A H04A 0.9800 ?
C20A H05A 0.9800 ?
C20A H06A 0.9800 ?
Si1B O4B 1.6609(13) ?
Si1B C9B 1.8541(19) ?
Si1B C10B 1.859(2) ?
Si1B C11B 1.8935(18) ?
Si2B O5B 1.6485(13) ?
Si2B C15B 1.848(3) ?
Si2B C16B 1.859(2) ?
Si2B C17B 1.8778(19) ?
O1B C1B 1.444(2) ?
O1B C5B 1.4476(19) ?
O2B C3B 1.393(2) yes
O2B H2OB 0.8400 ?
O3B C7B 1.388(2) yes
O3B H3OB 0.8400 ?
O4B C2B 1.416(2) ?
O5B C6B 1.4273(19) ?
O6B C3B 1.437(2) ?
O6B C7B 1.448(2) ?
C1B C8B 1.515(2) ?
C1B C2B 1.530(3) ?
C1B H1B 1.0000 ?
C2B C3B 1.539(2) ?
C2B H2B 1.0000 ?
C3B C4B 1.514(2) ?
C4B C5B 1.521(3) ?
C4B H4B1 0.9900 ?
C4B H4B2 0.9900 ?
C5B C6B 1.524(2) ?
C5B H5B 1.0000 ?
C6B C7B 1.521(2) ?
C6B H6B 1.0000 ?
C7B C8B 1.528(2) ?
C8B H8B1 0.9900 ?
C8B H8B2 0.9900 ?
C9B H9B1 0.9800 ?
C9B H9B2 0.9800 ?
C9B H9B3 0.9800 ?
C10B H01B 0.9800 ?
C10B H02B 0.9800 ?
C10B H03B 0.9800 ?
C11B C12B 1.525(3) ?
C11B C14B 1.531(3) ?
C11B C13B 1.535(3) ?
C13B H31B 0.9800 ?
C13B H32B 0.9800 ?
C13B H33B 0.9800 ?
C14B H41B 0.9800 ?
C14B H42B 0.9800 ?
C14B H43B 0.9800 ?
C12B H21B 0.9800 ?
C12B H22B 0.9800 ?
C12B H23B 0.9800 ?
C15B H51B 0.9800 ?
C15B H52B 0.9800 ?
C15B H53B 0.9800 ?
C16B H61B 0.9800 ?
C16B H62B 0.9800 ?
C16B H63B 0.9800 ?
C17B C18B 1.527(3) ?
C17B C20B 1.535(3) ?
C17B C19B 1.534(3) ?
C20B H04B 0.9800 ?
C20B H05B 0.9800 ?
C20B H06B 0.9800 ?
C18B H81B 0.9800 ?
C18B H82B 0.9800 ?
C18B H83B 0.9800 ?
C19B H91B 0.9800 ?
C19B H92B 0.9800 ?
C19B H93B 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2A H2OA O1B . 0.84 2.14 2.922(2) 154 yes
O2B H2OB O1A 4_666 0.84 2.46 3.164(2) 142 yes
O3B H3OB O2A 2_556 0.84 1.97 2.801(2) 171 yes
C6A H6A O2B 4_565 1.00 2.60 3.463(2) 144 yes
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
_geom_torsion_publ_flag
C9A Si1A O4A C2A -117.87(15) ?
C10A Si1A O4A C2A 1.73(16) ?
C11A Si1A O4A C2A 122.57(14) ?
C15A Si2A O5A C6A 159.98(14) ?
C16A Si2A O5A C6A 39.71(15) ?
C17A Si2A O5A C6A -82.02(14) ?
C5A O1A C1A C8A -60.85(18) ?
C5A O1A C1A C2A 60.48(18) ?
Si1A O4A C2A C1A -108.74(15) ?
Si1A O4A C2A C3A 132.29(13) ?
O1A C1A C2A O4A 175.84(13) ?
C8A C1A C2A O4A -62.24(17) ?
O1A C1A C2A C3A -62.56(17) ?
C8A C1A C2A C3A 59.36(17) ?
C7A O6A C3A O2A 179.70(12) ?
C7A O6A C3A C4A -60.55(17) ?
C7A O6A C3A C2A 58.36(17) ?
O4A C2A C3A O2A -52.01(19) ?
C1A C2A C3A O2A -173.07(14) ?
O4A C2A C3A O6A 65.21(18) ?
C1A C2A C3A O6A -55.85(18) ?
O4A C2A C3A C4A -174.86(14) ?
C1A C2A C3A C4A 64.09(17) ?
O2A C3A C4A C5A 175.55(13) ?
O6A C3A C4A C5A 59.63(17) ?
C2A C3A C4A C5A -61.16(17) ?
C1A O1A C5A C4A -59.02(19) ?
C1A O1A C5A C6A 61.80(18) ?
C3A C4A C5A O1A 58.34(18) ?
C3A C4A C5A C6A -61.11(17) ?
Si2A O5A C6A C7A 145.39(12) ?
Si2A O5A C6A C5A -95.67(16) ?
O1A C5A C6A O5A 176.89(13) ?
C4A C5A C6A O5A -61.41(18) ?
O1A C5A C6A C7A -62.55(17) ?
C4A C5A C6A C7A 59.16(17) ?
C3A O6A C7A O3A -178.74(13) ?
C3A O6A C7A C8A -60.08(17) ?
C3A O6A C7A C6A 58.96(17) ?
O5A C6A C7A O3A -52.93(19) ?
C5A C6A C7A O3A -174.41(14) ?
O5A C6A C7A O6A 65.37(17) ?
C5A C6A C7A O6A -56.10(17) ?
O5A C6A C7A C8A -174.91(14) ?
C5A C6A C7A C8A 63.61(17) ?
O3A C7A C8A C1A 175.88(14) ?
O6A C7A C8A C1A 59.79(18) ?
C6A C7A C8A C1A -60.57(18) ?
O1A C1A C8A C7A 58.66(18) ?
C2A C1A C8A C7A -61.85(18) ?
O4A Si1A C11A C14A 59.24(15) ?
C9A Si1A C11A C14A -57.73(16) ?
C10A Si1A C11A C14A 180.00(14) ?
O4A Si1A C11A C12A -60.76(16) ?
C9A Si1A C11A C12A -177.73(14) ?
C10A Si1A C11A C12A 60.00(17) ?
O4A Si1A C11A C13A 179.25(14) ?
C9A Si1A C11A C13A 62.28(17) ?
C10A Si1A C11A C13A -59.99(17) ?
O5A Si2A C17A C18A 72.81(15) ?
C15A Si2A C17A C18A -172.54(14) ?
C16A Si2A C17A C18A -49.45(16) ?
O5A Si2A C17A C19A -49.10(15) ?
C15A Si2A C17A C19A 65.56(15) ?
C16A Si2A C17A C19A -171.35(13) ?
O5A Si2A C17A C20A -167.75(12) ?
C15A Si2A C17A C20A -53.10(16) ?
C16A Si2A C17A C20A 70.00(15) ?
C9B Si1B O4B C2B -153.38(14) ?
C10B Si1B O4B C2B -32.79(16) ?
C11B Si1B O4B C2B 88.02(15) ?
C15B Si2B O5B C6B -68.69(16) ?
C16B Si2B O5B C6B 52.24(17) ?
C17B Si2B O5B C6B 171.29(12) ?
C5B O1B C1B C8B -59.92(18) ?
C5B O1B C1B C2B 61.15(17) ?
Si1B O4B C2B C1B -127.81(13) ?
Si1B O4B C2B C3B 113.13(15) ?
O1B C1B C2B O4B 175.24(12) ?
C8B C1B C2B O4B -63.36(17) ?
O1B C1B C2B C3B -63.03(17) ?
C8B C1B C2B C3B 58.37(17) ?
C7B O6B C3B O2B -177.56(12) ?
C7B O6B C3B C4B -58.53(17) ?
C7B O6B C3B C2B 59.60(18) ?
O4B C2B C3B O2B -53.9(2) ?
C1B C2B C3B O2B -174.97(14) ?
O4B C2B C3B O6B 65.26(18) ?
C1B C2B C3B O6B -55.79(18) ?
O4B C2B C3B C4B -174.90(14) ?
C1B C2B C3B C4B 64.05(18) ?
O2B C3B C4B C5B 176.05(14) ?
O6B C3B C4B C5B 59.16(17) ?
C2B C3B C4B C5B -61.23(17) ?
C1B O1B C5B C4B -59.51(18) ?
C1B O1B C5B C6B 61.00(18) ?
C3B C4B C5B O1B 58.81(18) ?
C3B C4B C5B C6B -61.40(17) ?
Si2B O5B C6B C7B 131.92(13) ?
Si2B O5B C6B C5B -109.16(14) ?
O1B C5B C6B O5B 176.67(13) ?
C4B C5B C6B O5B -61.79(17) ?
O1B C5B C6B C7B -61.81(17) ?
C4B C5B C6B C7B 59.74(17) ?
C3B O6B C7B O3B 176.64(13) ?
C3B O6B C7B C6B 57.33(17) ?
C3B O6B C7B C8B -60.78(17) ?
O5B C6B C7B O3B -54.55(19) ?
C5B C6B C7B O3B -173.98(14) ?
O5B C6B C7B O6B 63.22(17) ?
C5B C6B C7B O6B -56.21(17) ?
O5B C6B C7B C8B -178.46(14) ?
C5B C6B C7B C8B 62.11(18) ?
O1B C1B C8B C7B 58.48(18) ?
C2B C1B C8B C7B -61.44(18) ?
O3B C7B C8B C1B 178.41(15) ?
O6B C7B C8B C1B 59.88(18) ?
C6B C7B C8B C1B -60.09(18) ?
O4B Si1B C11B C12B 50.45(16) ?
C9B Si1B C11B C12B -63.39(16) ?
C10B Si1B C11B C12B 172.75(14) ?
O4B Si1B C11B C14B -69.81(15) ?
C9B Si1B C11B C14B 176.35(14) ?
C10B Si1B C11B C14B 52.50(16) ?
O4B Si1B C11B C13B 170.78(14) ?
C9B Si1B C11B C13B 56.94(17) ?
C10B Si1B C11B C13B -66.92(16) ?
O5B Si2B C17B C18B 59.48(16) ?
C15B Si2B C17B C18B -58.97(19) ?
C16B Si2B C17B C18B 178.00(16) ?
O5B Si2B C17B C20B 179.52(14) ?
C15B Si2B C17B C20B 61.07(19) ?
C16B Si2B C17B C20B -61.96(18) ?
O5B Si2B C17B C19B -60.66(15) ?
C15B Si2B C17B C19B -179.12(17) ?
C16B Si2B C17B C19B 57.86(18) ?
C1A C2A O2A H2OA -111 yes
C6A C7A O3A H3OA 54 yes
C1A C2A O4A Si1A -108.7(2) yes
C2A O4A Si1A C9A -117.9(2) yes
C2A O4A Si1A C10A 1.7(2) yes
C2A O4A Si1A C11A 122.60(10) yes
O4A Si1A C11A C12A -60.8(2) ?
O4A Si1A C11A C13A 179.30(10) ?
O4A Si1A C11A C14A 59.2(2) ?
C5A C6A O5A Si2A -95.7(2) yes
C6A O5A Si2A C15A 160.00(10) yes
C6A O5A Si2A C16A 39.7(2) yes
C6A O5A Si2A C17A -82.00(10) yes
O5A Si2A C17A C18A 72.8(2) ?
O5A Si2A C17A C19A -49.1(2) ?
O5A Si2A C17A C20A -167.80(10) ?
C1B C2B O2B H2OB -112 yes
C6B C7B O3B H3OB -155 yes
C1B C2B O4B Si1B -127.80(10) yes
C2B O4B Si1B C9B -153.40(10) yes
C2B O4B Si1B C10B -32.8(2) yes
C2B O4B Si1B C11B 88.0(2) yes
O4B Si1B C11B C12B 50.5(2) ?
O4B Si1B C11B C13B 170.80(10) ?
O4B Si1B C11B C14B -69.8(2) ?
C5B C6B O5B Si2B -109.20(10) yes
C6B O5B Si2B C15B -68.7(2) yes
C6B O5B Si2B C16B 52.2(2) yes
C6B O5B Si2B C17B 171.30(10) yes
O5B Si2B C17B C18B 59.5(2) ?
O5B Si2B C17B C19B -60.7(2) ?
O5B Si2B C17B C20B 179.50(10) ?
