#------------------------------------------------------------------------------
#$Date: 2023-04-15 03:50:20 +0200 (Sat, 15 Apr 2023) $
#$Revision: 282650 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022742.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_2022742
loop_
_publ_author_name
'Ressel, Arnold'
'Krupp, Anna'
'Strohmann, Carsten'
_publ_section_title
;
Crystal structures and Hirshfeld surface analyses of
tetrakis(4,5-dihydrofuran-2-yl)silane and
tetrakis(4,5-dihydrofuran-2-yl)germane
;
_journal_coeditor_code HB8058
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023003158
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C16 H20 O4 Si'
_chemical_formula_moiety 'C16 H20 O4 Si'
_chemical_formula_sum 'C16 H20 O4 Si'
_chemical_formula_weight 304.41
_chemical_name_systematic
;
Tetrakis(4,5-dihydrofuran-2-yl)silane
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 102.605(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.2044(7)
_cell_length_b 14.2458(7)
_cell_length_c 15.4851(8)
_cell_measurement_reflns_used 9905
_cell_measurement_temperature 100.0
_cell_measurement_theta_max 17.23
_cell_measurement_theta_min 2.62
_cell_volume 3057.9(3)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker 2018)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2018)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
CrystalExplorer21 (Spackman et al., 2021), Mercury (Macrae et
al., 2020),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100.0
_diffrn_detector 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator 'HELIOS mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0357
_diffrn_reflns_av_unetI/netI 0.0067
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 371220
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.498
_diffrn_reflns_theta_min 2.050
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.167
_exptl_absorpt_correction_T_max 0.5699
_exptl_absorpt_correction_T_min 0.5318
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour white
_exptl_crystal_density_diffrn 1.322
_exptl_crystal_description block
_exptl_crystal_F_000 1296
_exptl_crystal_size_max 0.684
_exptl_crystal_size_mid 0.536
_exptl_crystal_size_min 0.478
_refine_diff_density_max 0.893
_refine_diff_density_min -0.384
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.026
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 419
_refine_ls_number_reflns 9331
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.026
_refine_ls_R_factor_all 0.0385
_refine_ls_R_factor_gt 0.0367
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+1.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1011
_refine_ls_wR_factor_ref 0.1030
_reflns_number_gt 8779
_reflns_number_total 9331
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8058sup1.cif
_cod_data_source_block 1
_cod_database_code 2022742
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;
TITL b1821_0m_a.res in P2(1)/n
b1821_0m.res
created by SHELXL-2019/2 at 23:26:53 on 09-Jan-2023
REM Old TITL B1821_0m in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.124, Rweak 0.004, Alpha 0.027, Orientation as input
REM Formula found by SHELXT: C32 O8 Si2
CELL 0.71073 14.2044 14.2458 15.4851 90 102.605 90
ZERR 8 0.0007 0.0007 0.0008 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O Si
UNIT 128 160 32 8
EQIV $1 0.5-X,0.5+Y,1.5-Z
EQIV $2 -0.5+X,0.5-Y,0.5+Z
EQIV $3 0.5+X,0.5-Y,0.5+Z
L.S. 100 0 0
PLAN 30
TEMP -173.15
MPLA C17 C18 C19 C20 O5
MPLA C29 C30 C31 C32 O8
MPLA C17 C18 C19 C20 O5
MPLA C25 C26 C27 C28 O7
MPLA C17 C18 C19 C20 O5
MPLA C21 C22 C23 C24 O6
MPLA C1 C2 C3 C4 O1
MPLA C29 C30 C31 C32 O8
MPLA C1 C2 C3 C4 O1
MPLA C25 C26 C27 C28 O7
MPLA C1 C2 C3 C4 O1
MPLA C21 C22 C23 C24 O6
MPLA C1 C2 C3 C4 O1
MPLA C17 C18 C19 C20 O5
MPLA C1 C2 C3 C4 O1
MPLA C13 C14 C15 C16 O4
MPLA C1 C2 C3 C4 O1
MPLA C9 C10 C11 C12 O3
MPLA C1 C2 C3 C4 O1
MPLA C5 C6 C7 C8 O2
CONF
HTAB C8 O5_$3
HTAB C23 O5_$1
HTAB C27 O3_$2
HTAB C31 O4
BOND $H
list 4
MORE -1
fmap 2 53
acta
OMIT -3 61
OMIT -4 0 2
OMIT -7 5 6
OMIT 4 7 3
OMIT -2 4 4
OMIT -1 5 8
OMIT 4 4 5
OMIT 0 2 8
REM
REM
REM
WGHT 0.057800 1.258700
FVAR 0.31055
SI1 4 0.746219 0.288408 0.750767 11.00000 0.01493 0.01596 =
0.01465 -0.00069 0.00382 -0.00030
O1 3 0.931620 0.259348 0.853444 11.00000 0.01738 0.02225 =
0.02381 0.00157 -0.00057 -0.00040
O2 3 0.661660 0.307389 0.895262 11.00000 0.04469 0.01979 =
0.02644 -0.00789 0.02198 -0.01282
O3 3 0.727700 0.457243 0.652909 11.00000 0.02129 0.02315 =
0.02882 0.01000 0.00356 0.00026
O4 3 0.680365 0.156753 0.616884 11.00000 0.01634 0.03996 =
0.03361 -0.01984 0.00164 0.00128
C1 1 0.867906 0.327606 0.811336 11.00000 0.01617 0.02080 =
0.01498 0.00028 0.00389 -0.00056
C2 1 0.903725 0.414313 0.823380 11.00000 0.02247 0.02122 =
0.02082 -0.00103 0.00302 -0.00296
AFIX 43
H2 2 0.871274 0.469549 0.798507 11.00000 -1.20000
AFIX 0
C3 1 1.003520 0.411714 0.882414 11.00000 0.02178 0.02895 =
0.02301 -0.00473 0.00260 -0.00704
AFIX 23
H3A 2 1.003889 0.437693 0.941784 11.00000 -1.20000
H3B 2 1.050636 0.446387 0.855916 11.00000 -1.20000
AFIX 0
C4 1 1.024113 0.305968 0.886466 11.00000 0.01674 0.03157 =
0.02265 0.00112 0.00076 -0.00265
AFIX 23
H4A 2 1.070235 0.289812 0.849205 11.00000 -1.20000
H4B 2 1.052002 0.286370 0.948076 11.00000 -1.20000
AFIX 0
C5 1 0.673598 0.245747 0.829384 11.00000 0.01812 0.01703 =
0.01681 -0.00190 0.00540 -0.00047
C6 1 0.631307 0.163119 0.833927 11.00000 0.02851 0.01793 =
0.02785 -0.00589 0.01453 -0.00476
AFIX 43
H6 2 0.630973 0.112660 0.793750 11.00000 -1.20000
AFIX 0
C7 1 0.583982 0.161190 0.912108 11.00000 0.03510 0.01919 =
0.02948 -0.00360 0.01712 -0.00808
AFIX 23
H7A 2 0.616413 0.116278 0.957809 11.00000 -1.20000
H7B 2 0.514695 0.144991 0.893973 11.00000 -1.20000
AFIX 0
C8 1 0.598274 0.262302 0.944692 11.00000 0.04766 0.02161 =
0.03221 -0.00616 0.02712 -0.01038
C9 1 0.679566 0.390048 0.691258 11.00000 0.01908 0.01742 =
0.01588 -0.00109 0.00331 -0.00006
C10 1 0.585061 0.406395 0.679998 11.00000 0.01938 0.02431 =
0.02412 0.00002 0.00373 0.00207
AFIX 43
H10 2 0.540808 0.367188 0.701030 11.00000 -1.20000
AFIX 0
C11 1 0.559073 0.496111 0.629063 11.00000 0.02441 0.02570 =
0.02766 0.00028 -0.00157 0.00665
AFIX 23
H11A 2 0.537713 0.544989 0.666015 11.00000 -1.20000
H11B 2 0.507913 0.485739 0.575246 11.00000 -1.20000
AFIX 0
C12 1 0.655075 0.522403 0.605700 11.00000 0.02896 0.02100 =
0.02457 0.00477 0.00003 0.00319
AFIX 23
H12A 2 0.649902 0.517179 0.541082 11.00000 -1.20000
H12B 2 0.672832 0.587780 0.623997 11.00000 -1.20000
AFIX 0
C13 1 0.761342 0.190078 0.675616 11.00000 0.01712 0.01895 =
0.01677 -0.00201 0.00370 -0.00103
C14 1 0.841482 0.143172 0.671276 11.00000 0.01980 0.02047 =
0.02005 -0.00248 0.00116 0.00286
AFIX 43
H14 2 0.903761 0.156174 0.706378 11.00000 -1.20000
AFIX 0
C15 1 0.819040 0.066632 0.602724 11.00000 0.02399 0.02212 =
0.02524 -0.00580 0.00253 0.00479
AFIX 23
H15A 2 0.827125 0.003588 0.630249 11.00000 -1.20000
H15B 2 0.860033 0.071638 0.558782 11.00000 -1.20000
AFIX 0
C16 1 0.713075 0.087154 0.560854 11.00000 0.02172 0.02700 =
0.02402 -0.00964 0.00431 -0.00092
AFIX 23
H16A 2 0.706698 0.111915 0.500114 11.00000 -1.20000
H16B 2 0.674129 0.029137 0.557871 11.00000 -1.20000
AFIX 0
SI2 4 0.277044 0.324205 0.763767 11.00000 0.01722 0.01467 =
0.01523 -0.00052 0.00411 -0.00029
O5 3 0.095924 0.288459 0.657430 11.00000 0.02181 0.01643 =
0.02873 -0.00289 -0.00378 0.00202
O6 3 0.272205 0.476440 0.872847 11.00000 0.02602 0.02605 =
0.03002 -0.01397 0.01223 -0.00888
O7 3 0.218284 0.148022 0.810678 11.00000 0.04735 0.02283 =
0.02345 0.00232 -0.00222 -0.01283
O8 3 0.343962 0.335453 0.607785 11.00000 0.04177 0.02915 =
0.02252 0.00679 0.01643 0.01427
C17 1 0.154568 0.358823 0.701498 11.00000 0.01933 0.01652 =
0.01578 -0.00064 0.00511 0.00023
C18 1 0.114048 0.443629 0.690273 11.00000 0.02569 0.01712 =
0.02385 -0.00063 0.00351 0.00230
AFIX 43
H18 2 0.143122 0.499966 0.716098 11.00000 -1.20000
AFIX 0
C19 1 0.015015 0.436699 0.630353 11.00000 0.02438 0.02267 =
0.02342 0.00323 0.00457 0.00740
AFIX 23
H19A 2 0.013165 0.466606 0.572297 11.00000 -1.20000
H19B 2 -0.034782 0.465527 0.657760 11.00000 -1.20000
AFIX 0
C20 1 0.002095 0.330321 0.621522 11.00000 0.01778 0.02519 =
0.02451 -0.00035 0.00331 0.00236
AFIX 23
H20A 2 -0.045780 0.308461 0.654906 11.00000 -1.20000
H20B 2 -0.020752 0.312609 0.558609 11.00000 -1.20000
AFIX 0
C21 1 0.331015 0.429653 0.826336 11.00000 0.02178 0.01558 =
0.01738 -0.00013 0.00481 -0.00070
C22 1 0.416031 0.471160 0.832246 11.00000 0.02326 0.02026 =
0.03654 -0.00422 0.01003 -0.00240
AFIX 43
H22 2 0.465781 0.449003 0.805262 11.00000 -1.20000
AFIX 0
C23 1 0.421857 0.558525 0.888048 11.00000 0.02431 0.01946 =
0.04252 -0.00614 0.00602 -0.00544
C24 1 0.319653 0.564742 0.903225 11.00000 0.02677 0.01699 =
0.02017 -0.00283 0.00370 -0.00216
C25 1 0.268953 0.227388 0.842555 11.00000 0.01870 0.01591 =
0.01827 0.00022 0.00437 0.00065
C26 1 0.306925 0.223939 0.928991 11.00000 0.03526 0.02486 =
0.02160 0.00424 -0.00373 -0.01086
AFIX 43
H26 2 0.343000 0.272690 0.962848 11.00000 -1.20000
AFIX 0
C27 1 0.283590 0.130355 0.964647 11.00000 0.05390 0.03037 =
0.02274 0.00891 -0.00386 -0.01573
C28 1 0.205763 0.094624 0.888493 11.00000 0.03012 0.02108 =
0.03238 0.00438 0.00250 -0.00679
AFIX 23
H28A 2 0.213710 0.026545 0.879398 11.00000 -1.20000
H28B 2 0.140908 0.105698 0.900266 11.00000 -1.20000
AFIX 0
C29 1 0.347525 0.282096 0.683219 11.00000 0.01808 0.01857 =
0.01741 -0.00046 0.00490 -0.00071
C30 1 0.395753 0.201992 0.683381 11.00000 0.02185 0.02081 =
0.02833 0.00271 0.00950 0.00276
AFIX 43
H30 2 0.406776 0.157557 0.730256 11.00000 -1.20000
AFIX 0
C31 1 0.430360 0.191889 0.598558 11.00000 0.02669 0.02678 =
0.03304 -0.00407 0.01327 0.00438
C32 1 0.387737 0.280010 0.547758 11.00000 0.02996 0.03297 =
0.02103 -0.00271 0.01109 0.00363
AFIX 23
H32A 2 0.439067 0.316510 0.528906 11.00000 -1.20000
H32B 2 0.338577 0.262374 0.494472 11.00000 -1.20000
AFIX 0
H23A 2 0.471237 0.551159 0.946505 11.00000 0.04116
H23B 2 0.434076 0.613335 0.854525 11.00000 0.04060
H8A 2 0.629193 0.265621 1.005514 11.00000 0.05178
H8B 2 0.535259 0.297679 0.932379 11.00000 0.05313
H27A 2 0.344815 0.082578 0.974636 11.00000 0.05897
H27B 2 0.266351 0.133848 1.018686 11.00000 0.06075
H31A 2 0.501339 0.189402 0.608780 11.00000 0.03972
H31B 2 0.404559 0.134806 0.565089 11.00000 0.04961
H24A 2 0.315813 0.571715 0.962851 11.00000 0.02371
H24B 2 0.283980 0.614275 0.867241 11.00000 0.02986
HKLF 4
REM b1821_0m_a.res in P2(1)/n
REM wR2 = 0.1030, GooF = S = 1.026, Restrained GooF = 1.026 for all data
REM R1 = 0.0367 for 8779 Fo > 4sig(Fo) and 0.0385 for all 9331 data
REM 419 parameters refined using 0 restraints
END
WGHT 0.0576 1.2606
REM Highest difference peak 0.893, deepest hole -0.384, 1-sigma level 0.057
Q1 1 0.3369 0.1928 0.9034 11.00000 0.05 0.89
Q2 1 0.1792 0.1637 0.8406 11.00000 0.05 0.87
Q3 1 0.6979 0.1982 0.5949 11.00000 0.05 0.48
Q4 1 0.7984 0.1590 0.6773 11.00000 0.05 0.47
Q5 1 0.7117 0.3367 0.7260 11.00000 0.05 0.47
Q6 1 0.3623 0.2380 0.6795 11.00000 0.05 0.44
Q7 1 0.3094 0.3024 0.5953 11.00000 0.05 0.43
Q8 1 0.6343 0.4012 0.6841 11.00000 0.05 0.43
Q9 1 0.6579 0.1986 0.8349 11.00000 0.05 0.42
Q10 1 1.0075 0.3567 0.8824 11.00000 0.05 0.42
Q11 1 0.1343 0.4004 0.6935 11.00000 0.05 0.42
Q12 1 0.8814 0.3738 0.8209 11.00000 0.05 0.41
Q13 1 0.2443 0.1529 0.9757 11.00000 0.05 0.41
Q14 1 0.3188 0.3034 0.7205 11.00000 0.05 0.40
Q15 1 0.3725 0.5587 0.8993 11.00000 0.05 0.40
Q16 1 0.0668 0.4406 0.6621 11.00000 0.05 0.40
Q17 1 0.6033 0.5163 0.6169 11.00000 0.05 0.39
Q18 1 0.7655 0.0762 0.5826 11.00000 0.05 0.38
Q19 1 0.4040 0.2374 0.5694 11.00000 0.05 0.38
Q20 1 0.3798 0.4417 0.8336 11.00000 0.05 0.38
Q21 1 0.3078 0.3850 0.8024 11.00000 0.05 0.38
Q22 1 0.9562 0.4212 0.8549 11.00000 0.05 0.38
Q23 1 0.4215 0.5168 0.8593 11.00000 0.05 0.37
Q24 1 0.3679 0.4566 0.8156 11.00000 0.05 0.37
Q25 1 0.7044 0.2648 0.7958 11.00000 0.05 0.37
Q26 1 0.5756 0.4526 0.6617 11.00000 0.05 0.37
Q27 1 0.0045 0.3835 0.6237 11.00000 0.05 0.36
Q28 1 0.4174 0.1948 0.6437 11.00000 0.05 0.36
Q29 1 0.2126 0.3343 0.7336 11.00000 0.05 0.36
Q30 1 0.7511 0.2339 0.7029 11.00000 0.05 0.36
;
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.74622(2) 0.28841(2) 0.75077(2) 0.01509(6) Uani d 1 . .
O O1 0.93162(5) 0.25935(5) 0.85344(5) 0.02192(14) Uani d 1 . .
O O2 0.66166(7) 0.30739(6) 0.89526(5) 0.02813(17) Uani d 1 . .
O O3 0.72770(6) 0.45724(6) 0.65291(5) 0.02471(15) Uani d 1 . .
O O4 0.68036(6) 0.15675(7) 0.61688(6) 0.03055(19) Uani d 1 . .
C C1 0.86791(7) 0.32761(7) 0.81134(6) 0.01724(16) Uani d 1 . .
C C2 0.90373(7) 0.41431(7) 0.82338(7) 0.02177(18) Uani d 1 . .
H H2 0.871274 0.469549 0.798507 0.026 Uiso calc 1 . .
C C3 1.00352(8) 0.41171(8) 0.88241(7) 0.0249(2) Uani d 1 . .
H H3A 1.003889 0.437693 0.941784 0.030 Uiso calc 1 . .
H H3B 1.050636 0.446387 0.855916 0.030 Uiso calc 1 . .
C C4 1.02411(7) 0.30597(8) 0.88647(7) 0.02419(19) Uani d 1 . .
H H4A 1.070235 0.289812 0.849205 0.029 Uiso calc 1 . .
H H4B 1.052002 0.286370 0.948076 0.029 Uiso calc 1 . .
C C5 0.67360(7) 0.24575(7) 0.82938(6) 0.01708(16) Uani d 1 . .
C C6 0.63131(8) 0.16312(7) 0.83393(7) 0.02348(19) Uani d 1 . .
H H6 0.630973 0.112660 0.793750 0.028 Uiso calc 1 . .
C C7 0.58398(9) 0.16119(7) 0.91211(8) 0.0264(2) Uani d 1 . .
H H7A 0.616413 0.116278 0.957809 0.032 Uiso calc 1 . .
H H7B 0.514695 0.144991 0.893973 0.032 Uiso calc 1 . .
C C8 0.59827(10) 0.26230(8) 0.94469(8) 0.0310(2) Uani d 1 . .
C C9 0.67957(7) 0.39005(7) 0.69126(6) 0.01753(16) Uani d 1 . .
C C10 0.58506(7) 0.40639(8) 0.68000(7) 0.02276(18) Uani d 1 . .
H H10 0.540808 0.367188 0.701030 0.027 Uiso calc 1 . .
C C11 0.55907(8) 0.49611(8) 0.62906(8) 0.0270(2) Uani d 1 . .
H H11A 0.537713 0.544989 0.666015 0.032 Uiso calc 1 . .
H H11B 0.507913 0.485739 0.575246 0.032 Uiso calc 1 . .
C C12 0.65508(8) 0.52240(8) 0.60570(7) 0.0257(2) Uani d 1 . .
H H12A 0.649902 0.517179 0.541082 0.031 Uiso calc 1 . .
H H12B 0.672832 0.587780 0.623997 0.031 Uiso calc 1 . .
C C13 0.76134(7) 0.19008(7) 0.67562(6) 0.01761(16) Uani d 1 . .
C C14 0.84148(7) 0.14317(7) 0.67128(6) 0.02059(17) Uani d 1 . .
H H14 0.903761 0.156174 0.706378 0.025 Uiso calc 1 . .
C C15 0.81904(8) 0.06663(8) 0.60272(7) 0.02422(19) Uani d 1 . .
H H15A 0.827125 0.003588 0.630249 0.029 Uiso calc 1 . .
H H15B 0.860033 0.071638 0.558782 0.029 Uiso calc 1 . .
C C16 0.71307(7) 0.08715(8) 0.56085(7) 0.02435(19) Uani d 1 . .
H H16A 0.706698 0.111915 0.500114 0.029 Uiso calc 1 . .
H H16B 0.674129 0.029137 0.557871 0.029 Uiso calc 1 . .
Si Si2 0.27704(2) 0.32421(2) 0.76377(2) 0.01562(6) Uani d 1 . .
O O5 0.09592(6) 0.28846(5) 0.65743(5) 0.02374(15) Uani d 1 . .
O O6 0.27220(6) 0.47644(6) 0.87285(5) 0.02643(16) Uani d 1 . .
O O7 0.21828(7) 0.14802(6) 0.81068(5) 0.03273(19) Uani d 1 . .
O O8 0.34396(7) 0.33545(6) 0.60778(5) 0.02971(18) Uani d 1 . .
C C17 0.15457(7) 0.35882(6) 0.70150(6) 0.01701(16) Uani d 1 . .
C C18 0.11405(8) 0.44363(7) 0.69027(7) 0.02251(18) Uani d 1 . .
H H18 0.143122 0.499966 0.716098 0.027 Uiso calc 1 . .
C C19 0.01501(8) 0.43670(7) 0.63035(7) 0.02359(19) Uani d 1 . .
H H19A 0.013165 0.466606 0.572297 0.028 Uiso calc 1 . .
H H19B -0.034782 0.465527 0.657760 0.028 Uiso calc 1 . .
C C20 0.00210(7) 0.33032(7) 0.62152(7) 0.02269(19) Uani d 1 . .
H H20A -0.045780 0.308461 0.654906 0.027 Uiso calc 1 . .
H H20B -0.020752 0.312609 0.558609 0.027 Uiso calc 1 . .
C C21 0.33102(7) 0.42965(7) 0.82634(6) 0.01817(16) Uani d 1 . .
C C22 0.41603(8) 0.47116(8) 0.83225(8) 0.0262(2) Uani d 1 . .
H H22 0.465781 0.449003 0.805262 0.031 Uiso calc 1 . .
C C23 0.42186(8) 0.55853(8) 0.88805(9) 0.0290(2) Uani d 1 . .
C C24 0.31965(8) 0.56474(7) 0.90322(7) 0.02153(18) Uani d 1 . .
C C25 0.26895(7) 0.22739(7) 0.84255(6) 0.01758(16) Uani d 1 . .
C C26 0.30693(9) 0.22394(8) 0.92899(7) 0.0288(2) Uani d 1 . .
H H26 0.343000 0.272690 0.962848 0.035 Uiso calc 1 . .
C C27 0.28359(12) 0.13035(9) 0.96465(8) 0.0375(3) Uani d 1 . .
C C28 0.20576(9) 0.09462(8) 0.88849(8) 0.0285(2) Uani d 1 . .
H H28A 0.213710 0.026545 0.879398 0.034 Uiso calc 1 . .
H H28B 0.140908 0.105698 0.900266 0.034 Uiso calc 1 . .
C C29 0.34752(7) 0.28210(7) 0.68322(6) 0.01786(16) Uani d 1 . .
C C30 0.39575(7) 0.20199(7) 0.68338(7) 0.02305(19) Uani d 1 . .
H H30 0.406776 0.157557 0.730256 0.028 Uiso calc 1 . .
C C31 0.43036(8) 0.19189(8) 0.59856(8) 0.0278(2) Uani d 1 . .
C C32 0.38774(9) 0.28001(8) 0.54776(7) 0.0271(2) Uani d 1 . .
H H32A 0.439067 0.316510 0.528906 0.033 Uiso calc 1 . .
H H32B 0.338577 0.262374 0.494472 0.033 Uiso calc 1 . .
H H23A 0.4712(13) 0.5512(12) 0.9465(11) 0.041(5) Uiso d 1 . .
H H23B 0.4341(13) 0.6133(13) 0.8545(11) 0.041(4) Uiso d 1 . .
H H8A 0.6292(14) 0.2656(14) 1.0055(13) 0.052(5) Uiso d 1 . .
H H8B 0.5353(15) 0.2977(14) 0.9324(13) 0.053(5) Uiso d 1 . .
H H27A 0.3448(15) 0.0826(15) 0.9746(13) 0.059(6) Uiso d 1 . .
H H27B 0.2664(15) 0.1338(15) 1.0187(14) 0.061(6) Uiso d 1 . .
H H31A 0.5013(13) 0.1894(13) 0.6088(11) 0.040(4) Uiso d 1 . .
H H31B 0.4046(14) 0.1348(14) 0.5651(13) 0.050(5) Uiso d 1 . .
H H24A 0.3158(10) 0.5717(11) 0.9629(10) 0.024(3) Uiso d 1 . .
H H24B 0.2840(11) 0.6143(11) 0.8672(10) 0.030(4) Uiso d 1 . .
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 0.01493(11) 0.01596(12) 0.01465(11) -0.00030(8) 0.00382(8) -0.00069(8)
O1 0.0174(3) 0.0222(3) 0.0238(3) -0.0004(3) -0.0006(3) 0.0016(3)
O2 0.0447(5) 0.0198(3) 0.0264(4) -0.0128(3) 0.0220(3) -0.0079(3)
O3 0.0213(3) 0.0232(3) 0.0288(4) 0.0003(3) 0.0036(3) 0.0100(3)
O4 0.0163(3) 0.0400(5) 0.0336(4) 0.0013(3) 0.0016(3) -0.0198(4)
C1 0.0162(4) 0.0208(4) 0.0150(4) -0.0006(3) 0.0039(3) 0.0003(3)
C2 0.0225(4) 0.0212(4) 0.0208(4) -0.0030(3) 0.0030(3) -0.0010(3)
C3 0.0218(4) 0.0290(5) 0.0230(4) -0.0070(4) 0.0026(4) -0.0047(4)
C4 0.0167(4) 0.0316(5) 0.0227(4) -0.0027(4) 0.0008(3) 0.0011(4)
C5 0.0181(4) 0.0170(4) 0.0168(4) -0.0005(3) 0.0054(3) -0.0019(3)
C6 0.0285(5) 0.0179(4) 0.0278(5) -0.0048(4) 0.0145(4) -0.0059(4)
C7 0.0351(5) 0.0192(4) 0.0295(5) -0.0081(4) 0.0171(4) -0.0036(4)
C8 0.0477(7) 0.0216(5) 0.0322(6) -0.0104(5) 0.0271(5) -0.0062(4)
C9 0.0191(4) 0.0174(4) 0.0159(4) -0.0001(3) 0.0033(3) -0.0011(3)
C10 0.0194(4) 0.0243(5) 0.0241(4) 0.0021(3) 0.0037(3) 0.0000(4)
C11 0.0244(5) 0.0257(5) 0.0277(5) 0.0067(4) -0.0016(4) 0.0003(4)
C12 0.0290(5) 0.0210(4) 0.0246(5) 0.0032(4) 0.0000(4) 0.0048(4)
C13 0.0171(4) 0.0190(4) 0.0168(4) -0.0010(3) 0.0037(3) -0.0020(3)
C14 0.0198(4) 0.0205(4) 0.0201(4) 0.0029(3) 0.0012(3) -0.0025(3)
C15 0.0240(4) 0.0221(4) 0.0252(5) 0.0048(4) 0.0025(4) -0.0058(4)
C16 0.0217(4) 0.0270(5) 0.0240(4) -0.0009(4) 0.0043(3) -0.0096(4)
Si2 0.01722(12) 0.01467(12) 0.01523(11) -0.00029(8) 0.00411(9) -0.00052(8)
O5 0.0218(3) 0.0164(3) 0.0287(4) 0.0020(2) -0.0038(3) -0.0029(3)
O6 0.0260(4) 0.0261(4) 0.0300(4) -0.0089(3) 0.0122(3) -0.0140(3)
O7 0.0474(5) 0.0228(4) 0.0234(4) -0.0128(3) -0.0022(3) 0.0023(3)
O8 0.0418(5) 0.0291(4) 0.0225(4) 0.0143(3) 0.0164(3) 0.0068(3)
C17 0.0193(4) 0.0165(4) 0.0158(4) 0.0002(3) 0.0051(3) -0.0006(3)
C18 0.0257(5) 0.0171(4) 0.0238(4) 0.0023(3) 0.0035(4) -0.0006(3)
C19 0.0244(4) 0.0227(4) 0.0234(4) 0.0074(4) 0.0046(4) 0.0032(4)
C20 0.0178(4) 0.0252(5) 0.0245(4) 0.0024(3) 0.0033(3) -0.0003(4)
C21 0.0218(4) 0.0156(4) 0.0174(4) -0.0007(3) 0.0048(3) -0.0001(3)
C22 0.0233(5) 0.0203(4) 0.0365(5) -0.0024(4) 0.0100(4) -0.0042(4)
C23 0.0243(5) 0.0195(4) 0.0425(6) -0.0054(4) 0.0060(4) -0.0061(4)
C24 0.0268(5) 0.0170(4) 0.0202(4) -0.0022(3) 0.0037(3) -0.0028(3)
C25 0.0187(4) 0.0159(4) 0.0183(4) 0.0007(3) 0.0044(3) 0.0002(3)
C26 0.0353(6) 0.0249(5) 0.0216(5) -0.0109(4) -0.0037(4) 0.0042(4)
C27 0.0539(8) 0.0304(6) 0.0227(5) -0.0157(5) -0.0039(5) 0.0089(4)
C28 0.0301(5) 0.0211(5) 0.0324(5) -0.0068(4) 0.0025(4) 0.0044(4)
C29 0.0181(4) 0.0186(4) 0.0174(4) -0.0007(3) 0.0049(3) -0.0005(3)
C30 0.0219(4) 0.0208(4) 0.0283(5) 0.0028(3) 0.0095(4) 0.0027(4)
C31 0.0267(5) 0.0268(5) 0.0330(5) 0.0044(4) 0.0133(4) -0.0041(4)
C32 0.0300(5) 0.0330(5) 0.0210(4) 0.0036(4) 0.0111(4) -0.0027(4)
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 0.0016 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Si1 C1 . . 110.75(4) y
C5 Si1 C13 . . 108.60(4) y
C9 Si1 C1 . . 109.39(4) y
C9 Si1 C5 . . 106.46(4) y
C9 Si1 C13 . . 113.04(4) y
C13 Si1 C1 . . 108.60(4) y
C1 O1 C4 . . 106.85(8) ?
C5 O2 C8 . . 107.31(8) ?
C9 O3 C12 . . 107.07(8) ?
C13 O4 C16 . . 107.27(8) ?
O1 C1 Si1 . . 117.64(7) ?
C2 C1 Si1 . . 129.18(8) ?
C2 C1 O1 . . 113.14(8) ?
C1 C2 H2 . . 125.0 ?
C1 C2 C3 . . 109.94(9) ?
C3 C2 H2 . . 125.0 ?
C2 C3 H3A . . 111.5 ?
C2 C3 H3B . . 111.5 ?
C2 C3 C4 . . 101.21(8) ?
H3A C3 H3B . . 109.3 ?
C4 C3 H3A . . 111.5 ?
C4 C3 H3B . . 111.5 ?
O1 C4 C3 . . 106.46(8) ?
O1 C4 H4A . . 110.4 ?
O1 C4 H4B . . 110.4 ?
C3 C4 H4A . . 110.4 ?
C3 C4 H4B . . 110.4 ?
H4A C4 H4B . . 108.6 ?
O2 C5 Si1 . . 116.71(7) ?
C6 C5 Si1 . . 130.14(7) ?
C6 C5 O2 . . 113.14(8) ?
C5 C6 H6 . . 124.9 ?
C5 C6 C7 . . 110.13(9) ?
C7 C6 H6 . . 124.9 ?
C6 C7 H7A . . 111.5 ?
C6 C7 H7B . . 111.5 ?
C6 C7 C8 . . 101.42(8) ?
H7A C7 H7B . . 109.3 ?
C8 C7 H7A . . 111.5 ?
C8 C7 H7B . . 111.5 ?
O2 C8 C7 . . 107.24(8) ?
O2 C8 H8A . . 107.2(12) ?
O2 C8 H8B . . 107.8(11) ?
C7 C8 H8A . . 112.0(12) ?
C7 C8 H8B . . 111.2(12) ?
H8A C8 H8B . . 111.2(16) ?
O3 C9 Si1 . . 120.36(7) ?
C10 C9 Si1 . . 126.06(8) ?
C10 C9 O3 . . 113.58(9) ?
C9 C10 H10 . . 125.0 ?
C9 C10 C11 . . 109.94(9) ?
C11 C10 H10 . . 125.0 ?
C10 C11 H11A . . 111.4 ?
C10 C11 H11B . . 111.4 ?
C10 C11 C12 . . 101.67(8) ?
H11A C11 H11B . . 109.3 ?
C12 C11 H11A . . 111.4 ?
C12 C11 H11B . . 111.4 ?
O3 C12 C11 . . 107.13(8) ?
O3 C12 H12A . . 110.3 ?
O3 C12 H12B . . 110.3 ?
C11 C12 H12A . . 110.3 ?
C11 C12 H12B . . 110.3 ?
H12A C12 H12B . . 108.5 ?
O4 C13 Si1 . . 118.38(7) ?
C14 C13 Si1 . . 128.60(7) ?
C14 C13 O4 . . 112.99(8) ?
C13 C14 H14 . . 124.9 ?
C13 C14 C15 . . 110.26(9) ?
C15 C14 H14 . . 124.9 ?
C14 C15 H15A . . 111.5 ?
C14 C15 H15B . . 111.5 ?
C14 C15 C16 . . 101.39(8) ?
H15A C15 H15B . . 109.3 ?
C16 C15 H15A . . 111.5 ?
C16 C15 H15B . . 111.5 ?
O4 C16 C15 . . 106.81(8) ?
O4 C16 H16A . . 110.4 ?
O4 C16 H16B . . 110.4 ?
C15 C16 H16A . . 110.4 ?
C15 C16 H16B . . 110.4 ?
H16A C16 H16B . . 108.6 ?
C21 Si2 C17 . . 106.75(4) y
C21 Si2 C25 . . 109.54(4) y
C21 Si2 C29 . . 112.87(4) y
C25 Si2 C17 . . 110.57(4) y
C29 Si2 C17 . . 108.47(4) y
C29 Si2 C25 . . 108.64(4) y
C17 O5 C20 . . 107.10(7) ?
C21 O6 C24 . . 107.11(8) ?
C25 O7 C28 . . 106.23(8) ?
C29 O8 C32 . . 107.34(8) ?
O5 C17 Si2 . . 117.21(7) ?
C18 C17 Si2 . . 129.46(8) ?
C18 C17 O5 . . 113.31(9) ?
C17 C18 H18 . . 125.1 ?
C17 C18 C19 . . 109.80(9) ?
C19 C18 H18 . . 125.1 ?
C18 C19 H19A . . 111.5 ?
C18 C19 H19B . . 111.5 ?
C18 C19 C20 . . 101.38(8) ?
H19A C19 H19B . . 109.3 ?
C20 C19 H19A . . 111.5 ?
C20 C19 H19B . . 111.5 ?
O5 C20 C19 . . 106.85(8) ?
O5 C20 H20A . . 110.4 ?
O5 C20 H20B . . 110.4 ?
C19 C20 H20A . . 110.4 ?
C19 C20 H20B . . 110.4 ?
H20A C20 H20B . . 108.6 ?
O6 C21 Si2 . . 115.61(7) ?
C22 C21 Si2 . . 131.30(8) ?
C22 C21 O6 . . 113.05(9) ?
C21 C22 H22 . . 125.0 ?
C21 C22 C23 . . 110.01(9) ?
C23 C22 H22 . . 125.0 ?
C22 C23 C24 . . 101.63(8) ?
C22 C23 H23A . . 111.4(10) ?
C22 C23 H23B . . 110.5(10) ?
C24 C23 H23A . . 111.2(10) ?
C24 C23 H23B . . 108.8(10) ?
H23A C23 H23B . . 112.7(14) ?
O6 C24 C23 . . 106.83(8) ?
O6 C24 H24A . . 106.6(9) ?
O6 C24 H24B . . 107.2(9) ?
C23 C24 H24A . . 114.7(9) ?
C23 C24 H24B . . 110.5(9) ?
H24A C24 H24B . . 110.6(13) ?
O7 C25 Si2 . . 118.49(7) ?
C26 C25 Si2 . . 128.12(8) ?
C26 C25 O7 . . 113.39(9) ?
C25 C26 H26 . . 125.4 ?
C25 C26 C27 . . 109.14(10) ?
C27 C26 H26 . . 125.4 ?
C26 C27 C28 . . 101.14(9) ?
C26 C27 H27A . . 111.9(11) ?
C26 C27 H27B . . 114.0(14) ?
C28 C27 H27A . . 108.9(11) ?
C28 C27 H27B . . 115.5(14) ?
H27A C27 H27B . . 105.5(17) ?
O7 C28 C27 . . 105.41(9) ?
O7 C28 H28A . . 110.7 ?
O7 C28 H28B . . 110.7 ?
C27 C28 H28A . . 110.7 ?
C27 C28 H28B . . 110.7 ?
H28A C28 H28B . . 108.8 ?
O8 C29 Si2 . . 117.54(7) ?
C30 C29 Si2 . . 128.85(8) ?
C30 C29 O8 . . 113.34(9) ?
C29 C30 H30 . . 124.9 ?
C29 C30 C31 . . 110.25(9) ?
C31 C30 H30 . . 124.9 ?
C30 C31 C32 . . 101.63(8) ?
C30 C31 H31A . . 112.3(10) ?
C30 C31 H31B . . 112.4(11) ?
C32 C31 H31A . . 112.8(11) ?
C32 C31 H31B . . 110.1(11) ?
H31A C31 H31B . . 107.6(15) ?
O8 C32 C31 . . 106.97(8) ?
O8 C32 H32A . . 110.3 ?
O8 C32 H32B . . 110.3 ?
C31 C32 H32A . . 110.3 ?
C31 C32 H32B . . 110.3 ?
H32A C32 H32B . . 108.6 ?
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 C1 . 1.8632(10) y
Si1 C5 . 1.8611(9) y
Si1 C9 . 1.8604(10) y
Si1 C13 . 1.8633(10) y
O1 C1 . 1.3901(11) ?
O1 C4 . 1.4613(12) ?
O2 C5 . 1.3842(11) ?
O2 C8 . 1.4525(13) ?
O3 C9 . 1.3834(12) ?
O3 C12 . 1.4598(12) ?
O4 C13 . 1.3853(11) ?
O4 C16 . 1.4587(12) ?
C1 C2 . 1.3334(13) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.5102(14) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.5332(16) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.3304(13) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.5078(14) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.5251(15) ?
C8 H8A . 0.95(2) ?
C8 H8B . 1.01(2) ?
C9 C10 . 1.3358(13) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.5049(15) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.5317(16) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.3343(13) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.5065(14) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.5315(15) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
Si2 C17 . 1.8621(10) y
Si2 C21 . 1.8598(10) y
Si2 C25 . 1.8615(10) y
Si2 C29 . 1.8609(10) y
O5 C17 . 1.3843(11) ?
O5 C20 . 1.4552(12) ?
O6 C21 . 1.3869(12) ?
O6 C24 . 1.4559(12) ?
O7 C25 . 1.3729(12) ?
O7 C28 . 1.4683(14) ?
O8 C29 . 1.3853(12) ?
O8 C32 . 1.4583(13) ?
C17 C18 . 1.3332(13) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.5099(15) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.5291(15) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C22 . 1.3297(14) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.5071(15) ?
C23 C24 . 1.5230(15) ?
C23 H23A . 1.022(18) ?
C23 H23B . 0.974(18) ?
C24 H24A . 0.942(14) ?
C24 H24B . 0.971(16) ?
C25 C26 . 1.3303(14) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.5073(16) ?
C27 C28 . 1.5175(17) ?
C27 H27A . 1.09(2) ?
C27 H27B . 0.92(2) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.3307(13) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.5065(15) ?
C31 C32 . 1.5341(17) ?
C31 H31A . 0.986(18) ?
C31 H31B . 0.99(2) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
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
C23 H23B O5 2_556 0.974(18) 2.531(18) 3.3484(14) 141.5(14) yes
C8 H8A O5 4_666 0.95(2) 2.61(2) 3.3800(15) 137.9(15) yes
C27 H27B O3 4_566 0.92(2) 2.61(2) 3.4200(16) 147.1(18) yes
C31 H31A O4 . 0.986(18) 2.561(18) 3.5358(14) 169.6(15) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Si1 C1 C2 C3 . . . . 176.08(7) ?
Si1 C5 C6 C7 . . . . 177.67(8) ?
Si1 C9 C10 C11 . . . . 179.51(7) ?
Si1 C13 C14 C15 . . . . 177.84(8) ?
O1 C1 C2 C3 . . . . -1.60(12) ?
O2 C5 C6 C7 . . . . -1.12(13) ?
O3 C9 C10 C11 . . . . -1.00(12) ?
O4 C13 C14 C15 . . . . -0.17(13) ?
C1 Si1 C5 O2 . . . . 55.68(9) ?
C1 Si1 C5 C6 . . . . -123.08(10) ?
C1 Si1 C9 O3 . . . . 36.98(9) ?
C1 Si1 C9 C10 . . . . -143.56(9) ?
C1 Si1 C13 O4 . . . . -173.06(8) ?
C1 Si1 C13 C14 . . . . 9.04(11) ?
C1 O1 C4 C3 . . . . 14.79(10) ?
C1 C2 C3 C4 . . . . 10.34(11) ?
C2 C3 C4 O1 . . . . -14.89(10) ?
C4 O1 C1 Si1 . . . . 173.47(7) ?
C4 O1 C1 C2 . . . . -8.56(11) ?
C5 Si1 C1 O1 . . . . 68.57(8) ?
C5 Si1 C1 C2 . . . . -109.02(10) ?
C5 Si1 C9 O3 . . . . 156.69(7) ?
C5 Si1 C9 C10 . . . . -23.85(10) ?
C5 Si1 C13 O4 . . . . 66.43(9) ?
C5 Si1 C13 C14 . . . . -111.48(10) ?
C5 O2 C8 C7 . . . . 8.28(14) ?
C5 C6 C7 C8 . . . . 5.96(13) ?
C6 C7 C8 O2 . . . . -8.43(13) ?
C8 O2 C5 Si1 . . . . 176.40(8) ?
C8 O2 C5 C6 . . . . -4.63(13) ?
C9 Si1 C1 O1 . . . . -174.39(7) ?
C9 Si1 C1 C2 . . . . 8.02(11) ?
C9 Si1 C5 O2 . . . . -63.14(8) ?
C9 Si1 C5 C6 . . . . 118.10(10) ?
C9 Si1 C13 O4 . . . . -51.47(9) ?
C9 Si1 C13 C14 . . . . 130.62(9) ?
C9 O3 C12 C11 . . . . 7.40(11) ?
C9 C10 C11 C12 . . . . 5.34(12) ?
C10 C11 C12 O3 . . . . -7.57(11) ?
C12 O3 C9 Si1 . . . . 175.37(7) ?
C12 O3 C9 C10 . . . . -4.16(12) ?
C13 Si1 C1 O1 . . . . -50.60(8) ?
C13 Si1 C1 C2 . . . . 131.81(9) ?
C13 Si1 C5 O2 . . . . 174.85(7) ?
C13 Si1 C5 C6 . . . . -3.91(12) ?
C13 Si1 C9 O3 . . . . -84.16(8) ?
C13 Si1 C9 C10 . . . . 95.30(9) ?
C13 O4 C16 C15 . . . . 11.15(12) ?
C13 C14 C15 C16 . . . . 6.83(12) ?
C14 C15 C16 O4 . . . . -10.65(11) ?
C16 O4 C13 Si1 . . . . 174.68(7) ?
C16 O4 C13 C14 . . . . -7.10(12) ?
Si2 C17 C18 C19 . . . . 177.05(7) ?
Si2 C21 C22 C23 . . . . 176.66(8) ?
Si2 C25 C26 C27 . . . . -178.46(9) ?
Si2 C29 C30 C31 . . . . 172.10(8) ?
O5 C17 C18 C19 . . . . -0.92(12) ?
O6 C21 C22 C23 . . . . -0.58(14) ?
O7 C25 C26 C27 . . . . 1.49(15) ?
O8 C29 C30 C31 . . . . -1.61(13) ?
C17 Si2 C21 O6 . . . . 47.49(8) ?
C17 Si2 C21 C22 . . . . -129.70(11) ?
C17 Si2 C25 O7 . . . . 53.20(9) ?
C17 Si2 C25 C26 . . . . -126.85(11) ?
C17 Si2 C29 O8 . . . . 45.79(9) ?
C17 Si2 C29 C30 . . . . -127.70(10) ?
C17 O5 C20 C19 . . . . 12.05(11) ?
C17 C18 C19 C20 . . . . 8.05(11) ?
C18 C19 C20 O5 . . . . -11.93(10) ?
C20 O5 C17 Si2 . . . . 174.56(6) ?
C20 O5 C17 C18 . . . . -7.20(11) ?
C21 Si2 C17 O5 . . . . -172.97(7) ?
C21 Si2 C17 C18 . . . . 9.12(11) ?
C21 Si2 C25 O7 . . . . 170.57(8) ?
C21 Si2 C25 C26 . . . . -9.48(12) ?
C21 Si2 C29 O8 . . . . -72.29(9) ?
C21 Si2 C29 C30 . . . . 114.22(10) ?
C21 O6 C24 C23 . . . . -11.72(11) ?
C21 C22 C23 C24 . . . . -6.51(13) ?
C22 C23 C24 O6 . . . . 10.84(11) ?
C24 O6 C21 Si2 . . . . -169.79(7) ?
C24 O6 C21 C22 . . . . 7.92(12) ?
C25 Si2 C17 O5 . . . . -53.90(8) ?
C25 Si2 C17 C18 . . . . 128.20(9) ?
C25 Si2 C21 O6 . . . . -72.25(8) ?
C25 Si2 C21 C22 . . . . 110.57(11) ?
C25 Si2 C29 O8 . . . . 166.02(8) ?
C25 Si2 C29 C30 . . . . -7.47(11) ?
C25 O7 C28 C27 . . . . -20.72(13) ?
C25 C26 C27 C28 . . . . -13.98(15) ?
C26 C27 C28 O7 . . . . 20.51(14) ?
C28 O7 C25 Si2 . . . . -167.63(7) ?
C28 O7 C25 C26 . . . . 12.41(13) ?
C29 Si2 C17 O5 . . . . 65.13(8) ?
C29 Si2 C17 C18 . . . . -112.78(10) ?
C29 Si2 C21 O6 . . . . 166.57(7) ?
C29 Si2 C21 C22 . . . . -10.62(12) ?
C29 Si2 C25 O7 . . . . -65.72(9) ?
C29 Si2 C25 C26 . . . . 114.22(11) ?
C29 O8 C32 C31 . . . . -7.05(12) ?
C29 C30 C31 C32 . . . . -2.78(12) ?
C30 C31 C32 O8 . . . . 5.86(12) ?
C32 O8 C29 Si2 . . . . -168.91(7) ?
C32 O8 C29 C30 . . . . 5.58(13) ?
_cod_database_fobs_code 2022742