#------------------------------------------------------------------------------
#$Date: 2016-08-05 06:34:19 +0300 (Fri, 05 Aug 2016) $
#$Revision: 184945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086589.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_4086589
loop_
_publ_author_name
'Zhang, Fei-Bao'
'Adachi, Yohei'
'Ooyama, Yousuke'
'Ohshita, Joji'
_publ_section_title
;
 Synthesis and Properties of Benzofuran-Fused Silole and Germole
 Derivatives: Reversible Dimerization and Crystal Structures of Monomers
 and Dimers
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2327
_journal_paper_doi               10.1021/acs.organomet.6b00222
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C56 H36 O4 Si2'
_chemical_formula_sum            'C56 H36 O4 Si2'
_chemical_formula_weight         829.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.131(7)
_cell_angle_beta                 106.276(7)
_cell_angle_gamma                99.722(7)
_cell_formula_units_Z            1
_cell_length_a                   9.838(3)
_cell_length_b                   10.725(3)
_cell_length_c                   10.786(3)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.04
_cell_volume                     1058.9(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1670
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10103
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.662
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2509
_reflns_number_total             4771
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om6b00222_si_005.cif
_cod_data_source_block           zhang
_cod_depositor_comments
'Adding full bibliography for 4086587--4086590.cif.'
_cod_original_cell_volume        1058.9(6)
_cod_database_code               4086589
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.38547(8) 0.33571(7) 0.63689(6) 0.0242(2) Uani 1 2 d .
O30 O 0.3090(2) 0.58204(17) 0.41199(16) 0.0275(4) Uani 1 2 d .
O31 O 0.1999(2) 0.31452(18) 0.25829(15) 0.0279(4) Uani 1 2 d .
C2 C 0.3873(3) 0.4805(2) 0.4351(2) 0.0236(5) Uani 1 2 d .
C3 C 0.4609(3) 0.4949(2) 0.5884(2) 0.0245(5) Uani 1 2 d .
C4 C 0.4132(3) 0.6116(2) 0.6391(2) 0.0273(6) Uani 1 2 d .
C5 C 0.3252(3) 0.6543(3) 0.5334(3) 0.0283(6) Uani 1 2 d .
C6 C 0.2571(4) 0.7548(3) 0.5487(3) 0.0362(7) Uani 1 2 d .
C7 C 0.2794(4) 0.8165(3) 0.6763(3) 0.0441(8) Uani 1 2 d .
C8 C 0.3670(4) 0.7777(3) 0.7834(3) 0.0428(8) Uani 1 2 d .
C9 C 0.4334(4) 0.6755(3) 0.7655(3) 0.0337(7) Uani 1 2 d .
C10 C 0.2885(3) 0.3529(3) 0.3858(2) 0.0254(5) Uani 1 2 d .
C11 C 0.2743(3) 0.2655(3) 0.4648(2) 0.0269(6) Uani 1 2 d .
C12 C 0.1643(3) 0.1579(3) 0.3790(2) 0.0270(6) Uani 1 2 d .
C13 C 0.1216(3) 0.1934(3) 0.2557(2) 0.0271(6) Uani 1 2 d .
C14 C 0.0158(3) 0.1178(3) 0.1482(2) 0.0322(6) Uani 1 2 d .
C15 C -0.0501(4) -0.0006(3) 0.1661(3) 0.0349(7) Uani 1 2 d .
C16 C -0.0095(4) -0.0400(3) 0.2867(3) 0.0340(7) Uani 1 2 d .
C17 C 0.0975(3) 0.0371(3) 0.3945(3) 0.0304(6) Uani 1 2 d .
C18 C 0.5053(4) 0.1136(3) 0.6580(3) 0.0346(7) Uani 1 2 d .
C19 C 0.5182(3) 0.2418(3) 0.7138(2) 0.0283(6) Uani 1 2 d .
C20 C 0.6280(4) 0.2937(3) 0.8326(3) 0.0344(6) Uani 1 2 d .
C21 C 0.7218(4) 0.2205(3) 0.8938(3) 0.0399(7) Uani 1 2 d .
C22 C 0.7062(4) 0.0933(3) 0.8367(3) 0.0441(8) Uani 1 2 d .
C23 C 0.5987(4) 0.0402(3) 0.7196(3) 0.0415(7) Uani 1 2 d .
C24 C 0.2668(3) 0.3625(3) 0.7419(2) 0.0283(6) Uani 1 2 d .
C25 C 0.1414(4) 0.4081(3) 0.6946(3) 0.0397(7) Uani 1 2 d .
C26 C 0.0496(4) 0.4245(4) 0.7710(4) 0.0538(9) Uani 1 2 d .
C27 C 0.0860(5) 0.3968(4) 0.8964(4) 0.0521(10) Uani 1 2 d .
C28 C 0.2088(4) 0.3534(4) 0.9459(3) 0.0477(9) Uani 1 2 d .
C29 C 0.2995(4) 0.3350(3) 0.8704(3) 0.0373(7) Uani 1 2 d .
H6 H 0.1975 0.781 0.47515 0.0434 Uiso 1 2 calc R
H7 H 0.23395 0.88604 0.69048 0.0529 Uiso 1 2 calc R
H8 H 0.38156 0.82166 0.86967 0.0514 Uiso 1 2 calc R
H9 H 0.49249 0.64925 0.83933 0.0405 Uiso 1 2 calc R
H14 H -0.01083 0.14531 0.06601 0.0386 Uiso 1 2 calc R
H15 H -0.12427 -0.05576 0.09467 0.0418 Uiso 1 2 calc R
H16 H -0.05633 -0.12197 0.2956 0.0408 Uiso 1 2 calc R
H17 H 0.12471 0.00897 0.4763 0.0364 Uiso 1 2 calc R
H18 H 0.43206 0.07636 0.57719 0.0415 Uiso 1 2 calc R
H20 H 0.63869 0.38046 0.87207 0.0412 Uiso 1 2 calc R
H21 H 0.79606 0.25725 0.97409 0.0479 Uiso 1 2 calc R
H22 H 0.76959 0.04273 0.87834 0.0529 Uiso 1 2 calc R
H23 H 0.58846 -0.04682 0.68092 0.0498 Uiso 1 2 calc R
H25 H 0.11751 0.42847 0.6089 0.0476 Uiso 1 2 calc R
H26 H -0.03662 0.45436 0.73709 0.0645 Uiso 1 2 calc R
H27 H 0.02436 0.40832 0.94882 0.0625 Uiso 1 2 calc R
H28 H 0.23256 0.33548 1.0326 0.0572 Uiso 1 2 calc R
H29 H 0.38434 0.30363 0.9054 0.0448 Uiso 1 2 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Si1 C11 92.33(11) yes . .
C3 Si1 C19 117.44(13) yes . .
C3 Si1 C24 110.94(13) yes . .
C11 Si1 C19 114.86(13) yes . .
C11 Si1 C24 110.67(13) yes . .
C19 Si1 C24 109.61(13) yes . .
C2 O30 C5 107.58(19) yes . .
C10 O31 C13 104.4(2) yes . .
O30 C2 C3 108.5(2) yes . .
O30 C2 C3 114.7(2) yes . 2_666
O30 C2 C10 110.9(2) yes . .
C3 C2 C3 91.34(19) yes . 2_666
C3 C2 C10 108.8(2) yes . .
C3 C2 C10 120.1(2) yes 2_666 .
Si1 C3 C2 106.51(15) yes . .
Si1 C3 C2 121.12(19) yes . 2_666
Si1 C3 C4 115.7(2) yes . .
C2 C3 C2 88.7(2) yes . 2_666
C2 C3 C4 101.0(2) yes . .
C2 C3 C4 116.3(2) yes 2_666 .
C3 C4 C5 109.5(2) yes . .
C3 C4 C9 132.5(2) yes . .
C5 C4 C9 117.9(3) yes . .
O30 C5 C4 113.3(3) yes . .
O30 C5 C6 123.3(2) yes . .
C4 C5 C6 123.4(3) yes . .
C5 C6 C7 117.3(3) yes . .
C6 C7 C8 121.0(3) yes . .
C7 C8 C9 120.7(3) yes . .
C4 C9 C8 119.8(3) yes . .
O31 C10 C2 123.1(2) yes . .
O31 C10 C11 114.5(2) yes . .
C2 C10 C11 122.4(2) yes . .
Si1 C11 C10 109.96(17) yes . .
Si1 C11 C12 145.5(2) yes . .
C10 C11 C12 104.1(2) yes . .
C11 C12 C13 106.5(2) yes . .
C11 C12 C17 135.0(2) yes . .
C13 C12 C17 118.5(2) yes . .
O31 C13 C12 110.48(19) yes . .
O31 C13 C14 125.4(2) yes . .
C12 C13 C14 124.1(3) yes . .
C13 C14 C15 116.5(2) yes . .
C14 C15 C16 121.2(2) yes . .
C15 C16 C17 121.7(3) yes . .
C12 C17 C16 118.0(3) yes . .
C19 C18 C23 120.7(2) yes . .
Si1 C19 C18 120.42(19) yes . .
Si1 C19 C20 121.5(2) yes . .
C18 C19 C20 118.0(3) yes . .
C19 C20 C21 121.3(3) yes . .
C20 C21 C22 119.6(3) yes . .
C21 C22 C23 120.2(3) yes . .
C18 C23 C22 120.3(3) yes . .
Si1 C24 C25 120.8(2) yes . .
Si1 C24 C29 121.4(3) yes . .
C25 C24 C29 117.7(3) yes . .
C24 C25 C26 121.2(3) yes . .
C25 C26 C27 119.2(4) yes . .
C26 C27 C28 121.0(4) yes . .
C27 C28 C29 120.3(3) yes . .
C24 C29 C28 120.6(3) yes . .
C5 C6 H6 121.369 no . .
C7 C6 H6 121.359 no . .
C6 C7 H7 119.506 no . .
C8 C7 H7 119.509 no . .
C7 C8 H8 119.656 no . .
C9 C8 H8 119.661 no . .
C4 C9 H9 120.110 no . .
C8 C9 H9 120.102 no . .
C13 C14 H14 121.750 no . .
C15 C14 H14 121.753 no . .
C14 C15 H15 119.397 no . .
C16 C15 H15 119.401 no . .
C15 C16 H16 119.128 no . .
C17 C16 H16 119.123 no . .
C12 C17 H17 121.010 no . .
C16 C17 H17 121.006 no . .
C19 C18 H18 119.640 no . .
C23 C18 H18 119.641 no . .
C19 C20 H20 119.367 no . .
C21 C20 H20 119.372 no . .
C20 C21 H21 120.217 no . .
C22 C21 H21 120.213 no . .
C21 C22 H22 119.914 no . .
C23 C22 H22 119.911 no . .
C18 C23 H23 119.871 no . .
C22 C23 H23 119.877 no . .
C24 C25 H25 119.421 no . .
C26 C25 H25 119.414 no . .
C25 C26 H26 120.404 no . .
C27 C26 H26 120.395 no . .
C26 C27 H27 119.501 no . .
C28 C27 H27 119.513 no . .
C27 C28 H28 119.847 no . .
C29 C28 H28 119.848 no . .
C24 C29 H29 119.684 no . .
C28 C29 H29 119.694 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Si1 C3 1.936(3) yes .
Si1 C11 1.856(2) yes .
Si1 C19 1.858(3) yes .
Si1 C24 1.871(3) yes .
O30 C2 1.443(3) yes .
O30 C5 1.389(3) yes .
O31 C10 1.374(3) yes .
O31 C13 1.387(3) yes .
C2 C3 1.583(3) yes .
C2 C3 1.569(4) yes 2_666
C2 C10 1.477(3) yes .
C3 C4 1.503(4) yes .
C4 C5 1.403(4) yes .
C4 C9 1.392(4) yes .
C5 C6 1.379(5) yes .
C6 C7 1.391(4) yes .
C7 C8 1.390(5) yes .
C8 C9 1.388(5) yes .
C10 C11 1.359(4) yes .
C11 C12 1.453(3) yes .
C12 C13 1.399(4) yes .
C12 C17 1.402(4) yes .
C13 C14 1.374(3) yes .
C14 C15 1.387(4) yes .
C15 C16 1.390(4) yes .
C16 C17 1.388(3) yes .
C18 C19 1.401(4) yes .
C18 C23 1.392(5) yes .
C19 C20 1.401(3) yes .
C20 C21 1.391(5) yes .
C21 C22 1.390(5) yes .
C22 C23 1.381(4) yes .
C24 C25 1.391(5) yes .
C24 C29 1.413(4) yes .
C25 C26 1.400(6) yes .
C26 C27 1.382(6) yes .
C27 C28 1.361(6) yes .
C28 C29 1.387(6) yes .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Si1 O30 3.193(2) no 2_666
O30 O31 2.986(2) no .
O30 C2 3.207(3) no 2_666
O30 C11 3.488(3) no .
O30 C19 3.024(4) no 2_666
O30 C20 3.260(4) no 2_666
O31 C3 3.437(3) no 2_666
O31 C4 3.569(4) no 2_666
O31 C17 3.595(4) no .
C2 C5 3.342(4) no 2_666
C2 C9 3.582(5) no 2_666
C2 C10 3.295(3) no 2_666
C3 C4 3.216(4) no 2_666
C3 C5 3.298(4) no 2_666
C3 C11 3.559(4) no 2_666
C4 C7 2.788(5) no .
C4 C10 3.429(3) no .
C4 C10 2.986(5) no 2_666
C4 C24 3.282(4) no .
C4 C25 3.395(5) no .
C5 C8 2.738(4) no .
C5 C10 3.334(4) no .
C6 C9 2.814(4) no .
C9 C10 3.592(5) no 2_666
C9 C24 3.423(4) no .
C9 C25 3.536(4) no .
C10 C14 3.518(3) no .
C11 C18 3.405(4) no .
C11 C25 3.427(5) no .
C12 C15 2.778(3) no .
C13 C16 2.720(4) no .
C14 C17 2.839(4) no .
C18 C21 2.781(4) no .
C19 C22 2.804(5) no .
C19 C29 3.290(5) no .
C20 C23 2.770(4) no .
C20 C29 3.462(5) no .
C24 C27 2.794(6) no .
C25 C28 2.766(5) no .
C26 C29 2.773(6) no .
O30 C26 3.511(4) no 2_566
O31 C28 3.469(4) no 1_554
C7 C23 3.493(5) no 1_565
C8 C23 3.576(5) no 1_565
C14 C15 3.594(4) no 2_555
C15 C14 3.594(4) no 2_555
C17 C17 3.446(5) no 2_556
C23 C7 3.493(5) no 1_545
C23 C8 3.576(5) no 1_545
C26 O30 3.511(4) no 2_566
C28 O31 3.469(4) no 1_556
Si1 H9 3.5883 no .
Si1 H18 2.9176 no .
Si1 H20 2.9364 no .
Si1 H25 2.9231 no .
Si1 H29 2.9614 no .
O30 H6 2.6589 no .
O30 H20 3.3065 no 2_666
O30 H25 3.5828 no .
O31 H9 3.4508 no 2_666
O31 H14 2.6977 no .
C3 H9 2.8995 no .
C3 H20 3.5478 no .
C3 H25 3.4077 no .
C4 H6 3.3055 no .
C4 H8 3.2612 no .
C4 H25 3.1318 no .
C5 H7 3.2273 no .
C5 H9 3.2602 no .
C5 H25 3.2331 no .
C6 H8 3.2723 no .
C7 H9 3.2694 no .
C8 H6 3.2825 no .
C9 H7 3.2654 no .
C9 H25 3.5634 no .
C10 H25 3.3942 no .
C11 H17 2.9271 no .
C11 H18 2.9339 no .
C11 H25 3.0713 no .
C12 H14 3.3061 no .
C12 H16 3.2507 no .
C12 H18 3.2187 no .
C13 H15 3.2117 no .
C13 H17 3.2744 no .
C14 H16 3.2672 no .
C15 H17 3.2848 no .
C16 H14 3.2840 no .
C17 H15 3.2745 no .
C17 H18 3.2533 no .
C18 H20 3.2615 no .
C18 H22 3.2617 no .
C19 H21 3.2881 no .
C19 H23 3.2824 no .
C19 H29 2.8145 no .
C20 H18 3.2631 no .
C20 H22 3.2612 no .
C20 H29 2.7380 no .
C21 H23 3.2587 no .
C22 H18 3.2583 no .
C22 H20 3.2578 no .
C23 H21 3.2595 no .
C24 H9 3.3277 no .
C24 H20 3.4943 no .
C24 H26 3.2867 no .
C24 H28 3.2886 no .
C25 H27 3.2577 no .
C25 H29 3.2606 no .
C26 H28 3.2428 no .
C27 H25 3.2545 no .
C27 H29 3.2372 no .
C28 H26 3.2431 no .
C29 H20 3.2846 no .
C29 H25 3.2621 no .
C29 H27 3.2399 no .
H6 H7 2.3535 no .
H7 H8 2.3276 no .
H8 H9 2.3342 no .
H9 H20 3.4455 no .
H14 H15 2.3531 no .
H15 H16 2.3191 no .
H16 H17 2.3394 no .
H17 H18 2.8411 no .
H18 H23 2.3352 no .
H20 H21 2.3347 no .
H20 H29 2.6365 no .
H21 H22 2.3419 no .
H22 H23 2.3279 no .
H25 H26 2.3474 no .
H26 H27 2.3304 no .
H27 H28 2.3023 no .
H28 H29 2.3309 no .
O30 H26 2.6448 no 2_566
O31 H26 3.1759 no 2_566
O31 H28 2.5747 no 1_554
C5 H26 3.3653 no 2_566
C6 H17 3.3005 no 1_565
C6 H18 3.5189 no 1_565
C6 H23 3.3886 no 1_565
C6 H26 3.4833 no 2_566
C7 H17 3.3999 no 1_565
C7 H18 3.3758 no 1_565
C7 H23 3.1291 no 1_565
C8 H21 3.4568 no 2_667
C8 H23 3.1608 no 1_565
C9 H23 3.4564 no 1_565
C9 H28 3.4260 no 2_667
C9 H29 3.4588 no 2_667
C10 H26 3.5690 no 2_566
C11 H23 3.3367 no 2_656
C12 H22 3.5720 no 2_656
C12 H23 3.0695 no 2_656
C13 H22 3.2440 no 2_656
C13 H23 3.4300 no 2_656
C13 H28 3.3356 no 1_554
C14 H7 3.3827 no 2_566
C14 H14 3.4027 no 2_555
C14 H15 3.1339 no 2_555
C14 H21 3.1542 no 1_454
C14 H22 3.1299 no 1_454
C14 H22 2.9918 no 2_656
C14 H28 3.4763 no 1_554
C15 H7 3.0033 no 2_566
C15 H14 3.0377 no 2_555
C15 H22 3.2477 no 1_454
C15 H22 3.0263 no 2_656
C16 H6 3.4542 no 1_545
C16 H7 3.0162 no 2_566
C16 H17 3.0769 no 2_556
C16 H22 3.3329 no 2_656
C17 H6 3.2089 no 1_545
C17 H7 3.4017 no 2_566
C17 H16 3.5061 no 2_556
C17 H17 2.9120 no 2_556
C17 H23 3.3968 no 2_656
C18 H7 3.4267 no 1_545
C18 H18 3.3138 no 2_656
C18 H23 3.4586 no 2_656
C21 H8 3.0551 no 2_667
C21 H14 3.0610 no 1_656
C21 H27 3.1555 no 1_655
C22 H8 3.5621 no 2_667
C22 H14 3.0746 no 1_656
C22 H15 3.5331 no 1_656
C23 H7 3.5977 no 1_545
C23 H18 3.1993 no 2_656
C24 H16 2.9282 no 2_556
C25 H6 3.4571 no 2_566
C25 H16 3.0647 no 2_556
C26 H6 3.3072 no 2_566
C26 H16 3.2513 no 2_556
C27 H14 3.5868 no 1_556
C27 H16 3.3044 no 2_556
C27 H20 3.4380 no 2_667
C27 H21 3.3598 no 1_455
C27 H27 3.0410 no 2_567
C28 H9 3.1983 no 2_667
C28 H14 3.4617 no 1_556
C28 H15 3.1019 no 2_556
C28 H16 3.1846 no 2_556
C28 H20 3.1250 no 2_667
C29 H9 3.1907 no 2_667
C29 H15 3.3141 no 2_556
C29 H16 2.9808 no 2_556
H6 C16 3.4542 no 1_565
H6 C17 3.2089 no 1_565
H6 C25 3.4571 no 2_566
H6 C26 3.3072 no 2_566
H6 H16 3.1203 no 1_565
H6 H17 2.6607 no 1_565
H6 H18 3.4369 no 1_565
H6 H25 3.3228 no 2_566
H6 H26 3.0499 no 2_566
H7 C14 3.3827 no 2_566
H7 C15 3.0033 no 2_566
H7 C16 3.0162 no 2_566
H7 C17 3.4017 no 2_566
H7 C18 3.4267 no 1_565
H7 C23 3.5977 no 1_565
H7 H15 3.2962 no 2_566
H7 H16 3.3203 no 2_566
H7 H17 2.8413 no 1_565
H7 H18 3.1731 no 1_565
H7 H23 3.4734 no 1_565
H8 C21 3.0551 no 2_667
H8 C22 3.5621 no 2_667
H8 H21 2.8486 no 2_667
H8 H23 3.5133 no 1_565
H8 H29 3.4232 no 2_667
H9 C28 3.1983 no 2_667
H9 C29 3.1907 no 2_667
H9 H28 2.6366 no 2_667
H9 H29 2.6233 no 2_667
H14 C14 3.4027 no 2_555
H14 C15 3.0377 no 2_555
H14 C21 3.0610 no 1_454
H14 C22 3.0746 no 1_454
H14 C27 3.5868 no 1_554
H14 C28 3.4617 no 1_554
H14 H14 3.3287 no 2_555
H14 H15 2.6460 no 2_555
H14 H21 2.4584 no 1_454
H14 H22 2.4835 no 1_454
H14 H22 3.3434 no 2_656
H14 H27 3.2364 no 1_554
H14 H28 3.0066 no 1_554
H15 C14 3.1339 no 2_555
H15 C22 3.5331 no 1_454
H15 C28 3.1019 no 2_556
H15 C29 3.3141 no 2_556
H15 H7 3.2962 no 2_566
H15 H14 2.6460 no 2_555
H15 H22 2.6961 no 1_454
H15 H22 3.3964 no 2_656
H15 H28 3.0162 no 2_556
H15 H29 3.3637 no 2_556
H16 C17 3.5061 no 2_556
H16 C24 2.9282 no 2_556
H16 C25 3.0647 no 2_556
H16 C26 3.2513 no 2_556
H16 C27 3.3044 no 2_556
H16 C28 3.1846 no 2_556
H16 C29 2.9808 no 2_556
H16 H6 3.1203 no 1_545
H16 H7 3.3203 no 2_566
H16 H17 2.9046 no 2_556
H16 H25 3.5705 no 2_556
H16 H29 3.4374 no 2_556
H17 C6 3.3005 no 1_545
H17 C7 3.3999 no 1_545
H17 C16 3.0769 no 2_556
H17 C17 2.9120 no 2_556
H17 H6 2.6607 no 1_545
H17 H7 2.8413 no 1_545
H17 H16 2.9046 no 2_556
H17 H17 2.6244 no 2_556
H18 C6 3.5189 no 1_545
H18 C7 3.3758 no 1_545
H18 C18 3.3138 no 2_656
H18 C23 3.1993 no 2_656
H18 H6 3.4369 no 1_545
H18 H7 3.1731 no 1_545
H18 H18 2.9244 no 2_656
H18 H23 2.7085 no 2_656
H20 C27 3.4380 no 2_667
H20 C28 3.1250 no 2_667
H20 H27 3.5553 no 2_667
H20 H28 3.0218 no 2_667
H21 C8 3.4568 no 2_667
H21 C14 3.1542 no 1_656
H21 C27 3.3598 no 1_655
H21 H8 2.8486 no 2_667
H21 H14 2.4584 no 1_656
H21 H27 2.6396 no 1_655
H22 C12 3.5720 no 2_656
H22 C13 3.2440 no 2_656
H22 C14 3.1299 no 1_656
H22 C14 2.9918 no 2_656
H22 C15 3.2477 no 1_656
H22 C15 3.0263 no 2_656
H22 C16 3.3329 no 2_656
H22 H14 2.4835 no 1_656
H22 H14 3.3434 no 2_656
H22 H15 2.6961 no 1_656
H22 H15 3.3964 no 2_656
H23 C6 3.3886 no 1_545
H23 C7 3.1291 no 1_545
H23 C8 3.1608 no 1_545
H23 C9 3.4564 no 1_545
H23 C11 3.3367 no 2_656
H23 C12 3.0695 no 2_656
H23 C13 3.4300 no 2_656
H23 C17 3.3968 no 2_656
H23 C18 3.4586 no 2_656
H23 H7 3.4734 no 1_545
H23 H8 3.5133 no 1_545
H23 H18 2.7085 no 2_656
H25 H6 3.3228 no 2_566
H25 H16 3.5705 no 2_556
H25 H25 3.5024 no 2_566
H26 O30 2.6448 no 2_566
H26 O31 3.1759 no 2_566
H26 C5 3.3653 no 2_566
H26 C6 3.4833 no 2_566
H26 C10 3.5690 no 2_566
H26 H6 3.0499 no 2_566
H26 H27 3.4831 no 2_567
H27 C21 3.1555 no 1_455
H27 C27 3.0410 no 2_567
H27 H14 3.2364 no 1_556
H27 H20 3.5553 no 2_667
H27 H21 2.6396 no 1_455
H27 H26 3.4831 no 2_567
H27 H27 2.3220 no 2_567
H28 O31 2.5747 no 1_556
H28 C9 3.4260 no 2_667
H28 C13 3.3356 no 1_556
H28 C14 3.4763 no 1_556
H28 H9 2.6366 no 2_667
H28 H14 3.0066 no 1_556
H28 H15 3.0162 no 2_556
H28 H20 3.0218 no 2_667
H29 C9 3.4588 no 2_667
H29 H8 3.4232 no 2_667
H29 H9 2.6233 no 2_667
H29 H15 3.3637 no 2_556
H29 H16 3.4374 no 2_556
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 Si1 C11 C10 -2.5(2) no . . .
C3 Si1 C11 C12 -172.8(4) no . . .
C11 Si1 C3 C2 1.15(18) no . . .
C11 Si1 C3 C2 -97.50(16) no . . 2_666
C11 Si1 C3 C4 112.55(16) no . . .
C3 Si1 C19 C18 -123.3(2) no . . .
C3 Si1 C19 C20 60.6(3) no . . .
C19 Si1 C3 C2 120.83(15) no . . .
C19 Si1 C3 C2 22.18(19) no . . 2_666
C19 Si1 C3 C4 -127.77(15) no . . .
C3 Si1 C24 C25 61.24(19) no . . .
C3 Si1 C24 C29 -120.03(18) no . . .
C24 Si1 C3 C2 -112.03(16) no . . .
C24 Si1 C3 C2 149.31(14) no . . 2_666
C24 Si1 C3 C4 -0.64(17) no . . .
C11 Si1 C19 C18 -16.4(3) no . . .
C11 Si1 C19 C20 167.5(2) no . . .
C19 Si1 C11 C10 -124.35(19) no . . .
C19 Si1 C11 C12 65.4(4) no . . .
C11 Si1 C24 C25 -39.8(2) no . . .
C11 Si1 C24 C29 138.97(17) no . . .
C24 Si1 C11 C10 110.9(2) no . . .
C24 Si1 C11 C12 -59.4(4) no . . .
C19 Si1 C24 C25 -167.45(16) no . . .
C19 Si1 C24 C29 11.3(2) no . . .
C24 Si1 C19 C18 109.0(2) no . . .
C24 Si1 C19 C20 -67.2(2) no . . .
C2 O30 C5 C4 1.8(3) no . . .
C2 O30 C5 C6 -176.0(2) no . . .
C5 O30 C2 C3 -0.9(3) no . . .
C5 O30 C2 C3 -101.4(2) no . . 2_666
C5 O30 C2 C10 118.5(2) no . . .
C10 O31 C13 C12 -1.3(3) no . . .
C10 O31 C13 C14 178.3(3) no . . .
C13 O31 C10 C2 -177.1(2) no . . .
C13 O31 C10 C11 0.7(3) no . . .
O30 C2 C3 Si1 121.13(19) no . . .
O30 C2 C3 C2 -116.71(19) no . . 2_666
O30 C2 C3 C4 -0.2(2) no . . .
O30 C2 C3 Si1 2.6(2) no . 2_666 2_666
O30 C2 C3 C2 111.17(17) no . 2_666 2_666
O30 C2 C3 C4 -147.17(17) no . 2_666 2_666
O30 C2 C10 O31 55.7(4) no . . .
O30 C2 C10 C11 -121.9(3) no . . .
C3 C2 C3 Si1 -108.54(18) no . 2_666 2_666
C3 C2 C3 C2 0.00(16) no . 2_666 2_666
C3 C2 C3 C4 101.67(19) no . 2_666 2_666
C3 C2 C3 Si1 -122.16(18) no 2_666 . .
C3 C2 C3 C2 -0.00(16) no 2_666 . 2_666
C3 C2 C3 C4 116.54(18) no 2_666 . .
C3 C2 C10 O31 175.0(2) no . . .
C3 C2 C10 C11 -2.6(4) no . . .
C10 C2 C3 Si1 0.4(3) no . . .
C10 C2 C3 C2 122.5(2) no . . 2_666
C10 C2 C3 C4 -120.9(2) no . . .
C3 C2 C10 O31 -82.0(3) no 2_666 . .
C3 C2 C10 C11 100.4(3) no 2_666 . .
C10 C2 C3 Si1 138.8(2) no . 2_666 2_666
C10 C2 C3 C2 -112.7(2) no . 2_666 2_666
C10 C2 C3 C4 -11.0(3) no . 2_666 2_666
Si1 C3 C4 C5 -113.37(19) no . . .
Si1 C3 C4 C9 62.4(3) no . . .
C2 C3 C4 C5 1.2(3) no . . .
C2 C3 C4 C9 177.0(3) no . . .
C2 C3 C4 C5 95.2(2) no 2_666 . .
C2 C3 C4 C9 -89.0(3) no 2_666 . .
C3 C4 C5 O30 -1.9(3) no . . .
C3 C4 C5 C6 175.8(2) no . . .
C3 C4 C9 C8 -175.4(3) no . . .
C5 C4 C9 C8 0.1(4) no . . .
C9 C4 C5 O30 -178.4(2) no . . .
C9 C4 C5 C6 -0.7(4) no . . .
O30 C5 C6 C7 178.0(2) no . . .
C4 C5 C6 C7 0.5(4) no . . .
C5 C6 C7 C8 0.1(5) no . . .
C6 C7 C8 C9 -0.7(5) no . . .
C7 C8 C9 C4 0.5(5) no . . .
O31 C10 C11 Si1 -174.2(2) no . . .
O31 C10 C11 C12 0.1(3) no . . .
C2 C10 C11 Si1 3.6(4) no . . .
C2 C10 C11 C12 177.9(3) no . . .
Si1 C11 C12 C13 169.7(3) no . . .
Si1 C11 C12 C17 -9.5(7) no . . .
C10 C11 C12 C13 -0.9(3) no . . .
C10 C11 C12 C17 179.9(3) no . . .
C11 C12 C13 O31 1.3(3) no . . .
C11 C12 C13 C14 -178.3(3) no . . .
C11 C12 C17 C16 178.1(3) no . . .
C13 C12 C17 C16 -1.1(5) no . . .
C17 C12 C13 O31 -179.3(3) no . . .
C17 C12 C13 C14 1.1(5) no . . .
O31 C13 C14 C15 -179.9(3) no . . .
C12 C13 C14 C15 -0.3(5) no . . .
C13 C14 C15 C16 -0.4(5) no . . .
C14 C15 C16 C17 0.4(5) no . . .
C15 C16 C17 C12 0.3(5) no . . .
C19 C18 C23 C22 -0.4(5) no . . .
C23 C18 C19 Si1 -175.9(3) no . . .
C23 C18 C19 C20 0.4(5) no . . .
Si1 C19 C20 C21 176.2(2) no . . .
C18 C19 C20 C21 -0.1(5) no . . .
C19 C20 C21 C22 -0.3(5) no . . .
C20 C21 C22 C23 0.4(5) no . . .
C21 C22 C23 C18 -0.0(6) no . . .
Si1 C24 C25 C26 177.94(17) no . . .
Si1 C24 C29 C28 -178.85(16) no . . .
C25 C24 C29 C28 -0.1(4) no . . .
C29 C24 C25 C26 -0.8(4) no . . .
C24 C25 C26 C27 1.1(4) no . . .
C25 C26 C27 C28 -0.4(5) no . . .
C26 C27 C28 C29 -0.5(5) no . . .
C27 C28 C29 C24 0.8(5) no . . .
