#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:58 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706178.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_7706178
loop_
_publ_author_name
'Kobayashi, Ryo'
'Ishida, Shintaro'
'Iwamoto, Takeaki'
_publ_section_title
;
 Cleavage of C-O and C-H bonds in ethers by a genuine Si[double bond,
 length as m-dash]O bond.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1413
_journal_page_last               1421
_journal_paper_doi               10.1039/d0dt04240d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C70 H108 O6 Si, C6H6, 0.5(C6H6), 0.5(C6H6)'
_chemical_formula_sum            'C82 H120 O6 Si'
_chemical_formula_weight         1229.86
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.526(5)
_cell_angle_beta                 101.604(4)
_cell_angle_gamma                98.201(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2558(14)
_cell_length_b                   16.0358(16)
_cell_length_c                   18.3169(19)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.28
_cell_measurement_theta_min      3.00
_cell_volume                     3764.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 goniometer with CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61954
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         2.656
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13316
_refine_ls_number_restraints     842
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0801
_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/[σ²(Fo²)+(0.1568P)²+1.8741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11910
_reflns_number_total             13316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04240d4.cif
_cod_data_source_block           200227B3_a
_cod_depositor_comments
'Adding full bibliography for 7706178--7706180.cif.'
_cod_database_code               7706178
_shelx_shelxl_version_number     2014/7
_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_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.24406(4) 0.18905(4) 0.70197(3) 0.03316(17) Uani 1 1 d . . . . .
O1 O 0.11883(10) 0.13512(10) 0.69909(9) 0.0394(3) Uani 1 1 d . . . . .
O2 O 0.25087(12) 0.13691(10) 0.61662(9) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.07602(12) 0.02283(14) 0.93862(11) 0.0554(4) Uani 1 1 d . U . . .
O4 O 0.64290(16) 0.00427(19) 0.75561(14) 0.0774(7) Uani 1 1 d . U . . .
C1 C 0.27428(14) 0.14311(14) 0.84323(12) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.23702(14) 0.04948(15) 0.81143(12) 0.0360(4) Uani 1 1 d . . . . .
H1 H 0.2538 0.0137 0.7651 0.043 Uiso 1 1 calc R U . . .
C3 C 0.33215(14) 0.18870(14) 0.79871(12) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.24476(15) 0.31661(13) 0.74194(12) 0.0349(4) Uani 1 1 d . . . . .
C5 C 0.41747(15) 0.14325(16) 0.78299(13) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.36991(15) 0.29247(15) 0.84589(13) 0.0388(5) Uani 1 1 d . . . . .
H2 H 0.3947 0.3047 0.9038 0.047 Uiso 1 1 calc R U . . .
H3 H 0.4250 0.3156 0.8273 0.047 Uiso 1 1 calc R U . . .
C7 C 0.17583(15) 0.00610(16) 0.84512(14) 0.0406(5) Uani 1 1 d . . . . .
C8 C 0.40617(16) 0.06683(15) 0.71517(14) 0.0405(5) Uani 1 1 d . . . . .
H4 H 0.3450 0.0450 0.6753 0.049 Uiso 1 1 calc R U . . .
C9 C 0.28785(16) 0.34177(14) 0.83362(12) 0.0385(5) Uani 1 1 d . . . . .
H5 H 0.3140 0.4082 0.8607 0.046 Uiso 1 1 calc R U . . .
H6 H 0.2356 0.3237 0.8573 0.046 Uiso 1 1 calc R U . . .
C10 C 0.25714(16) 0.19174(15) 0.91556(13) 0.0392(5) Uani 1 1 d . . . . .
H7 H 0.2877 0.2546 0.9412 0.047 Uiso 1 1 calc R U . . .
C11 C 0.15009(16) 0.06139(17) 0.91234(14) 0.0437(5) Uani 1 1 d . U . . .
C12 C 0.48098(18) 0.02059(18) 0.70302(16) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.19681(17) 0.15269(17) 0.95284(14) 0.0439(5) Uani 1 1 d . U . . .
C14 C 0.51001(16) 0.17874(19) 0.83699(14) 0.0472(5) Uani 1 1 d . . . . .
H8 H 0.5198 0.2330 0.8824 0.057 Uiso 1 1 calc R U . . .
C15 C 0.14359(19) -0.09882(17) 0.81164(16) 0.0513(6) Uani 1 1 d . . . . .
C16 C 0.57044(18) 0.0548(2) 0.76267(17) 0.0567(7) Uani 1 1 d . U . . .
C17 C 0.4643(2) -0.06082(18) 0.62380(18) 0.0554(6) Uani 1 1 d . . . . .
C18 C 0.06377(17) 0.16212(18) 0.75964(15) 0.0471(5) Uani 1 1 d . . . . .
H9 H 0.0959 0.2244 0.7989 0.056 Uiso 1 1 calc R U . . .
H10 H 0.0635 0.1203 0.7890 0.056 Uiso 1 1 calc R U . . .
C19 C 0.58934(18) 0.1379(2) 0.82724(16) 0.0569(7) Uani 1 1 d . . . . .
C20 C 0.07430(19) 0.04179(16) 0.63982(16) 0.0517(6) Uani 1 1 d . . . . .
H11 H 0.0748 -0.0017 0.6675 0.062 Uiso 1 1 calc R U . . .
H12 H 0.1132 0.0254 0.6002 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1919(2) 0.2141(2) 1.03706(16) 0.0620(7) Uani 1 1 d . U . . .
C22 C 0.1949(2) -0.14165(18) 0.74740(17) 0.0607(7) Uani 1 1 d . . . . .
H13 H 0.2663 -0.1217 0.7703 0.091 Uiso 1 1 calc R U . . .
H14 H 0.1758 -0.1227 0.7020 0.091 Uiso 1 1 calc R U . . .
H15 H 0.1754 -0.2080 0.7288 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1755(2) -0.1318(2) 0.88076(19) 0.0645(7) Uani 1 1 d . . . . .
H16 H 0.1574 -0.1984 0.8601 0.097 Uiso 1 1 calc R U . . .
H17 H 0.1426 -0.1071 0.9226 0.097 Uiso 1 1 calc R U . . .
H18 H 0.2469 -0.1110 0.9035 0.097 Uiso 1 1 calc R U . . .
C24 C -0.0293(2) 0.0361(2) 0.59751(18) 0.0603(7) Uani 1 1 d . . . . .
H19 H -0.0594 -0.0273 0.5599 0.072 Uiso 1 1 calc R U . . .
H20 H -0.0286 0.0750 0.5655 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5470(2) -0.0460(3) 0.58404(19) 0.0677(8) Uani 1 1 d . . . . .
H21 H 0.5394 -0.1002 0.5362 0.102 Uiso 1 1 calc R U . . .
H22 H 0.6108 -0.0347 0.6221 0.102 Uiso 1 1 calc R U . . .
H23 H 0.5436 0.0065 0.5684 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6908(2) 0.1922(3) 0.88609(19) 0.0795(11) Uani 1 1 d . . . . .
C27 C -0.09183(19) 0.0657(2) 0.6557(2) 0.0669(8) Uani 1 1 d . . . . .
H24 H -0.0973 0.0219 0.6835 0.080 Uiso 1 1 calc R U . . .
C28 C -0.04049(19) 0.1592(2) 0.71893(18) 0.0594(7) Uani 1 1 d . . . . .
H25 H -0.0399 0.2046 0.6933 0.071 Uiso 1 1 calc R U . . .
H26 H -0.0778 0.1756 0.7598 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0324(2) -0.1340(2) 0.7746(2) 0.0712(8) Uani 1 1 d . . . . .
H27 H 0.0105 -0.1067 0.7354 0.107 Uiso 1 1 calc R U . . .
H28 H -0.0016 -0.1175 0.8170 0.107 Uiso 1 1 calc R U . . .
H29 H 0.0171 -0.2002 0.7475 0.107 Uiso 1 1 calc R U . . .
C30 C 0.3684(2) -0.0715(2) 0.5649(2) 0.0712(8) Uani 1 1 d . . . . .
H30 H 0.3678 -0.0152 0.5549 0.107 Uiso 1 1 calc R U . . .
H31 H 0.3137 -0.0845 0.5872 0.107 Uiso 1 1 calc R U . . .
H32 H 0.3616 -0.1218 0.5143 0.107 Uiso 1 1 calc R U . . .
C31 C -0.0162(2) 0.0438(3) 0.9118(2) 0.0753(9) Uani 1 1 d . U . . .
H33 H -0.0073 0.1098 0.9277 0.113 Uiso 1 1 calc R U . . .
H34 H -0.0643 0.0214 0.9362 0.113 Uiso 1 1 calc R U . . .
H35 H -0.0398 0.0146 0.8531 0.113 Uiso 1 1 calc R U . . .
C32 C -0.1953(2) 0.0639(3) 0.6115(3) 0.0907(12) Uani 1 1 d . . . . .
H36 H -0.1915 0.1039 0.5813 0.136 Uiso 1 1 calc R U . . .
H37 H -0.2331 0.0848 0.6505 0.136 Uiso 1 1 calc R U . . .
H38 H -0.2277 0.0017 0.5742 0.136 Uiso 1 1 calc R U . . .
C33 C 0.4629(4) -0.1499(3) 0.6388(3) 0.1001(14) Uani 1 1 d . . . . .
H39 H 0.4136 -0.1577 0.6679 0.150 Uiso 1 1 calc R U . . .
H40 H 0.5278 -0.1474 0.6709 0.150 Uiso 1 1 calc R U . . .
H41 H 0.4462 -0.2012 0.5873 0.150 Uiso 1 1 calc R U . . .
C34 C 0.6885(3) 0.2080(4) 0.9724(2) 0.1036(15) Uani 1 1 d . . . . .
H42 H 0.6811 0.1498 0.9798 0.155 Uiso 1 1 calc R U . . .
H43 H 0.6330 0.2350 0.9836 0.155 Uiso 1 1 calc R U . . .
H44 H 0.7500 0.2492 1.0093 0.155 Uiso 1 1 calc R U . . .
C35 C 0.6469(4) -0.0467(4) 0.8074(3) 0.1126(15) Uani 1 1 d . U . . .
H45 H 0.6521 -0.0060 0.8623 0.169 Uiso 1 1 calc R U . . .
H46 H 0.7044 -0.0737 0.8070 0.169 Uiso 1 1 calc R U . . .
H47 H 0.5871 -0.0950 0.7881 0.169 Uiso 1 1 calc R U . . .
C36 C 0.7087(3) 0.2897(4) 0.8815(3) 0.1050(15) Uani 1 1 d . . . . .
H48 H 0.7666 0.3295 0.9244 0.158 Uiso 1 1 calc R U . . .
H49 H 0.6510 0.3152 0.8881 0.158 Uiso 1 1 calc R U . . .
H50 H 0.7195 0.2849 0.8292 0.158 Uiso 1 1 calc R U . . .
C37A C 0.1448(4) 0.1735(4) 1.0860(3) 0.0683(13) Uani 0.646(5) 1 d . U P A 1
H51 H 0.0734 0.1556 1.0627 0.103 Uiso 0.646(5) 1 calc R U P A 1
H52 H 0.1600 0.2181 1.1410 0.103 Uiso 0.646(5) 1 calc R U P A 1
H53 H 0.1698 0.1199 1.0868 0.103 Uiso 0.646(5) 1 calc R U P A 1
C38A C 0.3025(4) 0.2608(4) 1.0900(3) 0.0712(13) Uani 0.646(5) 1 d . U P A 1
H54 H 0.3024 0.2995 1.1442 0.107 Uiso 0.646(5) 1 calc R U P A 1
H55 H 0.3348 0.2979 1.0651 0.107 Uiso 0.646(5) 1 calc R U P A 1
H56 H 0.3383 0.2137 1.0932 0.107 Uiso 0.646(5) 1 calc R U P A 1
C39 C 0.7804(3) 0.1583(5) 0.8688(3) 0.132(2) Uani 1 1 d . . . . .
H57 H 0.8398 0.2035 0.9049 0.198 Uiso 1 1 calc R U . . .
H58 H 0.7800 0.1482 0.8129 0.198 Uiso 1 1 calc R U . . .
H59 H 0.7796 0.1010 0.8773 0.198 Uiso 1 1 calc R U . . .
C40A C 0.1450(5) 0.2942(4) 1.0279(3) 0.0809(15) Uani 0.646(5) 1 d . U P A 1
H60 H 0.0782 0.2695 0.9921 0.121 Uiso 0.646(5) 1 calc R U P A 1
H61 H 0.1851 0.3283 1.0050 0.121 Uiso 0.646(5) 1 calc R U P A 1
H62 H 0.1426 0.3347 1.0807 0.121 Uiso 0.646(5) 1 calc R U P A 1
C40B C 0.2311(8) 0.1586(7) 1.0906(5) 0.073(2) Uani 0.354(5) 1 d . U P A 2
H63 H 0.2963 0.1497 1.0852 0.110 Uiso 0.354(5) 1 calc R U P A 2
H64 H 0.1855 0.0993 1.0722 0.110 Uiso 0.354(5) 1 calc R U P A 2
H65 H 0.2353 0.1927 1.1470 0.110 Uiso 0.354(5) 1 calc R U P A 2
C41B C 0.2480(8) 0.3017(7) 1.0675(6) 0.077(2) Uani 0.354(5) 1 d . U P A 2
H66 H 0.3158 0.3003 1.0647 0.115 Uiso 0.354(5) 1 calc R U P A 2
H67 H 0.2475 0.3316 1.1235 0.115 Uiso 0.354(5) 1 calc R U P A 2
H68 H 0.2207 0.3354 1.0357 0.115 Uiso 0.354(5) 1 calc R U P A 2
C42B C 0.0818(8) 0.2110(9) 1.0423(7) 0.089(3) Uani 0.354(5) 1 d . . P A 2
H69 H 0.0492 0.2385 1.0069 0.134 Uiso 0.354(5) 1 calc R U P A 2
H70 H 0.0815 0.2448 1.0978 0.134 Uiso 0.354(5) 1 calc R U P A 2
H71 H 0.0466 0.1477 1.0256 0.134 Uiso 0.354(5) 1 calc R U P A 2
C43 C 0.14646(15) 0.34091(13) 0.72168(13) 0.0371(4) Uani 1 1 d . U . . .
C44 C 0.11072(18) 0.39577(16) 0.78049(15) 0.0478(5) Uani 1 1 d . U . . .
H72 H 0.1438 0.4105 0.8352 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0282(2) 0.4306(2) 0.76325(19) 0.0618(7) Uani 1 1 d . U . . .
C46 C -0.0161(2) 0.4097(2) 0.68196(19) 0.0625(7) Uani 1 1 d . U . . .
C47 C 0.01051(18) 0.34593(17) 0.62033(16) 0.0495(6) Uani 1 1 d . U . . .
C48 C 0.09295(16) 0.31369(14) 0.64194(13) 0.0404(5) Uani 1 1 d . U . . .
H73 H 0.1134 0.2719 0.6011 0.048 Uiso 1 1 calc R U . . .
C49 C -0.0064(3) 0.4858(3) 0.8353(2) 0.0949(12) Uani 1 1 d . U . . .
C50C C -0.1121(5) 0.5042(7) 0.8120(5) 0.131(3) Uani 0.713(6) 1 d . U P B 3
H74 H -0.1307 0.5355 0.8610 0.196 Uiso 0.713(6) 1 calc R U P B 3
H75 H -0.1597 0.4463 0.7806 0.196 Uiso 0.713(6) 1 calc R U P B 3
H76 H -0.1114 0.5423 0.7798 0.196 Uiso 0.713(6) 1 calc R U P B 3
C51C C 0.0634(4) 0.5707(4) 0.8877(3) 0.0840(15) Uani 0.713(6) 1 d . U P B 3
H77 H 0.1261 0.5578 0.9089 0.126 Uiso 0.713(6) 1 calc R U P B 3
H78 H 0.0373 0.6021 0.9323 0.126 Uiso 0.713(6) 1 calc R U P B 3
H79 H 0.0737 0.6094 0.8571 0.126 Uiso 0.713(6) 1 calc R U P B 3
C52C C -0.0187(5) 0.4206(5) 0.8860(4) 0.1057(19) Uani 0.713(6) 1 d . U P B 3
H80 H 0.0460 0.4127 0.9093 0.159 Uiso 0.713(6) 1 calc R U P B 3
H81 H -0.0611 0.3613 0.8502 0.159 Uiso 0.713(6) 1 calc R U P B 3
H82 H -0.0486 0.4487 0.9292 0.159 Uiso 0.713(6) 1 calc R U P B 3
C50D C -0.1000(12) 0.4565(12) 0.8354(9) 0.090(3) Uani 0.287(6) 1 d . U P B 4
H83 H -0.1449 0.4509 0.7850 0.135 Uiso 0.287(6) 1 calc R U P B 4
H84 H -0.1157 0.5002 0.8807 0.135 Uiso 0.287(6) 1 calc R U P B 4
H85 H -0.1075 0.3972 0.8405 0.135 Uiso 0.287(6) 1 calc R U P B 4
C51D C 0.0221(13) 0.5993(11) 0.8425(11) 0.103(4) Uani 0.287(6) 1 d . U P B 4
H86 H -0.0247 0.6072 0.7995 0.155 Uiso 0.287(6) 1 calc R U P B 4
H87 H 0.0890 0.6141 0.8373 0.155 Uiso 0.287(6) 1 calc R U P B 4
H88 H 0.0180 0.6398 0.8948 0.155 Uiso 0.287(6) 1 calc R U P B 4
C52D C 0.0761(11) 0.5099(11) 0.9204(9) 0.095(3) Uani 0.287(6) 1 d . U P B 4
H89 H 0.0562 0.5512 0.9646 0.143 Uiso 0.287(6) 1 calc R U P B 4
H90 H 0.1400 0.5391 0.9179 0.143 Uiso 0.287(6) 1 calc R U P B 4
H91 H 0.0814 0.4538 0.9297 0.143 Uiso 0.287(6) 1 calc R U P B 4
O5 O -0.0879(2) 0.4543(2) 0.66267(18) 0.1034(9) Uani 1 1 d . U . . .
C53 C -0.0442(5) 0.5428(4) 0.6646(4) 0.143(2) Uani 1 1 d . U . . .
H92 H -0.0200 0.5858 0.7204 0.214 Uiso 1 1 calc R U . . .
H93 H -0.0939 0.5644 0.6348 0.214 Uiso 1 1 calc R U . . .
H94 H 0.0106 0.5378 0.6397 0.214 Uiso 1 1 calc R U . . .
C54 C -0.0480(2) 0.3106(2) 0.53085(17) 0.0602(7) Uani 1 1 d . . . . .
C55 C -0.1581(3) 0.2856(3) 0.5214(3) 0.0975(13) Uani 1 1 d . . . . .
H95 H -0.1932 0.2612 0.4642 0.146 Uiso 1 1 calc R U . . .
H96 H -0.1799 0.3398 0.5495 0.146 Uiso 1 1 calc R U . . .
H97 H -0.1719 0.2396 0.5444 0.146 Uiso 1 1 calc R U . . .
C56 C -0.0285(4) 0.3829(3) 0.4947(3) 0.1041(15) Uani 1 1 d . . . . .
H98 H 0.0423 0.4010 0.5014 0.156 Uiso 1 1 calc R U . . .
H99 H -0.0523 0.4360 0.5222 0.156 Uiso 1 1 calc R U . . .
H100 H -0.0629 0.3578 0.4374 0.156 Uiso 1 1 calc R U . . .
C57 C -0.0181(3) 0.2279(3) 0.4807(2) 0.0979(14) Uani 1 1 d . . . . .
H101 H -0.0272 0.1803 0.5027 0.147 Uiso 1 1 calc R U . . .
H102 H 0.0512 0.2444 0.4818 0.147 Uiso 1 1 calc R U . . .
H103 H -0.0589 0.2055 0.4252 0.147 Uiso 1 1 calc R U . . .
C58E C 0.3157(11) 0.3746(11) 0.7191(8) 0.039(3) Uani 0.644(6) 1 d . U P C 5
C59E C 0.3967(11) 0.3470(6) 0.6925(7) 0.044(2) Uani 0.644(6) 1 d . U P C 5
H104 H 0.4040 0.2870 0.6854 0.053 Uiso 0.644(6) 1 calc R U P C 5
C60E C 0.4663(5) 0.4033(6) 0.6763(5) 0.0494(16) Uani 0.644(6) 1 d . U P C 5
C61E C 0.4517(5) 0.4918(5) 0.6850(4) 0.0492(15) Uani 0.644(6) 1 d . U P C 5
C62E C 0.3768(5) 0.5242(4) 0.7139(4) 0.0497(14) Uani 0.644(6) 1 d . U P C 5
C63E C 0.3098(7) 0.4637(6) 0.7291(5) 0.0401(16) Uani 0.644(6) 1 d . U P C 5
H105 H 0.2566 0.4846 0.7476 0.048 Uiso 0.644(6) 1 calc R U P C 5
C64E C 0.5565(5) 0.3693(6) 0.6548(4) 0.0661(15) Uani 0.644(6) 1 d . U P C 5
C65E C 0.5551(5) 0.2737(7) 0.6551(5) 0.084(2) Uani 0.644(6) 1 d . U P C 5
H106 H 0.4954 0.2314 0.6163 0.126 Uiso 0.644(6) 1 calc R U P C 5
H107 H 0.5561 0.2744 0.7090 0.126 Uiso 0.644(6) 1 calc R U P C 5
H108 H 0.6130 0.2542 0.6403 0.126 Uiso 0.644(6) 1 calc R U P C 5
C66E C 0.6511(4) 0.4330(7) 0.7172(5) 0.095(2) Uani 0.644(6) 1 d . U P C 5
H109 H 0.7077 0.4234 0.6954 0.142 Uiso 0.644(6) 1 calc R U P C 5
H110 H 0.6597 0.4200 0.7664 0.142 Uiso 0.644(6) 1 calc R U P C 5
H111 H 0.6459 0.4963 0.7295 0.142 Uiso 0.644(6) 1 calc R U P C 5
C67E C 0.5640(6) 0.3649(7) 0.5713(5) 0.092(2) Uani 0.644(6) 1 d . U P C 5
H112 H 0.5014 0.3308 0.5315 0.137 Uiso 0.644(6) 1 calc R U P C 5
H113 H 0.6165 0.3345 0.5573 0.137 Uiso 0.644(6) 1 calc R U P C 5
H114 H 0.5790 0.4267 0.5718 0.137 Uiso 0.644(6) 1 calc R U P C 5
O6E O 0.5197(3) 0.5463(4) 0.6649(4) 0.0766(13) Uani 0.644(6) 1 d . U P C 5
C68E C 0.4861(5) 0.5501(6) 0.5874(5) 0.110(2) Uani 0.644(6) 1 d . U P C 5
H115 H 0.4761 0.4897 0.5459 0.165 Uiso 0.644(6) 1 calc R U P C 5
H116 H 0.5353 0.5934 0.5797 0.165 Uiso 0.644(6) 1 calc R U P C 5
H117 H 0.4239 0.5697 0.5835 0.165 Uiso 0.644(6) 1 calc R U P C 5
C69E C 0.3616(5) 0.6217(4) 0.7315(4) 0.0697(14) Uani 0.644(6) 1 d . U P C 5
C70E C 0.4597(7) 0.6929(4) 0.7542(5) 0.107(2) Uani 0.644(6) 1 d . U P C 5
H118 H 0.4473 0.7542 0.7716 0.161 Uiso 0.644(6) 1 calc R U P C 5
H119 H 0.4861 0.6822 0.7072 0.161 Uiso 0.644(6) 1 calc R U P C 5
H120 H 0.5073 0.6873 0.7980 0.161 Uiso 0.644(6) 1 calc R U P C 5
C71E C 0.2897(6) 0.6253(5) 0.6614(4) 0.0842(18) Uani 0.644(6) 1 d . U P C 5
H121 H 0.2258 0.5860 0.6523 0.126 Uiso 0.644(6) 1 calc R U P C 5
H122 H 0.3137 0.6044 0.6133 0.126 Uiso 0.644(6) 1 calc R U P C 5
H123 H 0.2826 0.6879 0.6726 0.126 Uiso 0.644(6) 1 calc R U P C 5
C72E C 0.3228(7) 0.6521(4) 0.8053(4) 0.111(3) Uani 0.644(6) 1 d . U P C 5
H124 H 0.3195 0.7160 0.8194 0.167 Uiso 0.644(6) 1 calc R U P C 5
H125 H 0.3670 0.6453 0.8503 0.167 Uiso 0.644(6) 1 calc R U P C 5
H126 H 0.2570 0.6148 0.7938 0.167 Uiso 0.644(6) 1 calc R U P C 5
C58F C 0.3245(18) 0.3656(15) 0.7081(14) 0.026(3) Uani 0.356(6) 1 d . U P C 6
C59F C 0.3959(15) 0.3252(10) 0.6837(12) 0.032(3) Uani 0.356(6) 1 d . U P C 6
H127 H 0.3944 0.2642 0.6789 0.039 Uiso 0.356(6) 1 calc R U P C 6
C60F C 0.4730(10) 0.3738(8) 0.6651(8) 0.040(2) Uani 0.356(6) 1 d . U P C 6
C61F C 0.4682(9) 0.4632(8) 0.6711(7) 0.043(2) Uani 0.356(6) 1 d . U P C 6
C62F C 0.3905(10) 0.5023(7) 0.6899(6) 0.043(2) Uani 0.356(6) 1 d . U P C 6
C63F C 0.3211(13) 0.4515(13) 0.7113(9) 0.040(3) Uani 0.356(6) 1 d . U P C 6
H128 H 0.2698 0.4774 0.7288 0.047 Uiso 0.356(6) 1 calc R U P C 6
C64F C 0.5533(8) 0.3295(8) 0.6358(7) 0.052(2) Uani 0.356(6) 1 d . U P C 6
C65F C 0.5331(8) 0.2279(7) 0.6299(7) 0.058(2) Uani 0.356(6) 1 d . U P C 6
H129 H 0.5793 0.1970 0.6044 0.087 Uiso 0.356(6) 1 calc R U P C 6
H130 H 0.4656 0.1968 0.5977 0.087 Uiso 0.356(6) 1 calc R U P C 6
H131 H 0.5418 0.2268 0.6840 0.087 Uiso 0.356(6) 1 calc R U P C 6
C66F C 0.6520(8) 0.3746(8) 0.6919(7) 0.074(3) Uani 0.356(6) 1 d . U P C 6
H132 H 0.6487 0.3843 0.7470 0.111 Uiso 0.356(6) 1 calc R U P C 6
H133 H 0.6746 0.4332 0.6880 0.111 Uiso 0.356(6) 1 calc R U P C 6
H134 H 0.6982 0.3360 0.6779 0.111 Uiso 0.356(6) 1 calc R U P C 6
C67F C 0.5476(10) 0.3204(8) 0.5486(7) 0.066(2) Uani 0.356(6) 1 d . U P C 6
H135 H 0.5657 0.3809 0.5469 0.099 Uiso 0.356(6) 1 calc R U P C 6
H136 H 0.4804 0.2906 0.5150 0.099 Uiso 0.356(6) 1 calc R U P C 6
H137 H 0.5931 0.2839 0.5284 0.099 Uiso 0.356(6) 1 calc R U P C 6
O6F O 0.5449(7) 0.5110(5) 0.6546(6) 0.066(2) Uani 0.356(6) 1 d . U P C 6
C68F C 0.6111(11) 0.5749(10) 0.7277(9) 0.114(5) Uani 0.356(6) 1 d . U P C 6
H138 H 0.5887 0.6317 0.7434 0.170 Uiso 0.356(6) 1 calc R U P C 6
H139 H 0.6770 0.5867 0.7200 0.170 Uiso 0.356(6) 1 calc R U P C 6
H140 H 0.6131 0.5501 0.7701 0.170 Uiso 0.356(6) 1 calc R U P C 6
C69F C 0.3687(8) 0.5912(7) 0.6841(7) 0.069(2) Uani 0.356(6) 1 d . U P C 6
C70F C 0.4013(13) 0.6659(11) 0.7657(9) 0.096(3) Uani 0.356(6) 1 d . U P C 6
H141 H 0.3727 0.6461 0.8032 0.144 Uiso 0.356(6) 1 calc R U P C 6
H142 H 0.3793 0.7200 0.7625 0.144 Uiso 0.356(6) 1 calc R U P C 6
H143 H 0.4732 0.6804 0.7848 0.144 Uiso 0.356(6) 1 calc R U P C 6
C71F C 0.4133(13) 0.6197(9) 0.6238(9) 0.113(4) Uani 0.356(6) 1 d . U P C 6
H144 H 0.4833 0.6487 0.6486 0.170 Uiso 0.356(6) 1 calc R U P C 6
H145 H 0.3791 0.6628 0.6087 0.170 Uiso 0.356(6) 1 calc R U P C 6
H146 H 0.4061 0.5659 0.5757 0.170 Uiso 0.356(6) 1 calc R U P C 6
C72F C 0.2550(11) 0.5798(10) 0.6502(10) 0.097(4) Uani 0.356(6) 1 d . U P C 6
H147 H 0.2306 0.5271 0.5994 0.146 Uiso 0.356(6) 1 calc R U P C 6
H148 H 0.2431 0.6346 0.6409 0.146 Uiso 0.356(6) 1 calc R U P C 6
H149 H 0.2207 0.5706 0.6891 0.146 Uiso 0.356(6) 1 calc R U P C 6
C73 C 0.2616(3) 0.3232(3) 0.4929(2) 0.0830(10) Uani 1 1 d . U . . .
H150 H 0.2702 0.3578 0.5482 0.100 Uiso 1 1 calc R U . . .
C74 C 0.2518(3) 0.3664(3) 0.4391(3) 0.0981(12) Uani 1 1 d . U . . .
H151 H 0.2531 0.4295 0.4565 0.118 Uiso 1 1 calc R U . . .
C75 C 0.2404(4) 0.3163(4) 0.3602(3) 0.1154(15) Uani 1 1 d . U . . .
H152 H 0.2334 0.3448 0.3222 0.139 Uiso 1 1 calc R U . . .
C76 C 0.2387(4) 0.2266(4) 0.3352(3) 0.1139(15) Uani 1 1 d . U . . .
H153 H 0.2310 0.1931 0.2799 0.137 Uiso 1 1 calc R U . . .
C77 C 0.2481(3) 0.1828(3) 0.3890(3) 0.0930(11) Uani 1 1 d . U . . .
H154 H 0.2468 0.1197 0.3710 0.112 Uiso 1 1 calc R U . . .
C78 C 0.2594(2) 0.2329(3) 0.4698(2) 0.0767(9) Uani 1 1 d . U . . .
H155 H 0.2655 0.2047 0.5081 0.092 Uiso 1 1 calc R U . . .
C79 C 0.5067(3) -0.0752(2) 0.9410(2) 0.0770(9) Uani 1 1 d D U . . .
H156 H 0.5119 -0.1277 0.8996 0.092 Uiso 1 1 calc R U . . .
C80 C 0.5449(2) -0.0624(2) 1.01990(19) 0.0743(8) Uani 1 1 d D U . . .
H157 H 0.5755 -0.1061 1.0334 0.089 Uiso 1 1 calc R U . . .
C81 C 0.5383(2) 0.0136(3) 1.07843(18) 0.0789(9) Uani 1 1 d D U . . .
H158 H 0.5654 0.0237 1.1333 0.095 Uiso 1 1 calc R U . . .
C82 C 0.4998(5) 0.5337(4) 0.9392(3) 0.1188(17) Uani 1 1 d . U . . .
H159 H 0.4992 0.5560 0.8972 0.143 Uiso 1 1 calc R U . . .
C83 C 0.4303(4) 0.5484(3) 0.9836(3) 0.1219(17) Uani 1 1 d . U . . .
H160 H 0.3830 0.5821 0.9733 0.146 Uiso 1 1 calc R U . . .
C84 C 0.4322(4) 0.5122(3) 1.0435(3) 0.1163(17) Uani 1 1 d . U . . .
H161 H 0.3842 0.5203 1.0728 0.140 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O1 102.08(8) . . ?
O2 Si1 C4 123.15(9) . . ?
O1 Si1 C4 102.84(8) . . ?
O2 Si1 C3 123.06(9) . . ?
O1 Si1 C3 106.26(8) . . ?
C4 Si1 C3 97.11(9) . . ?
C18 O1 C20 111.61(18) . . ?
C18 O1 Si1 128.65(13) . . ?
C20 O1 Si1 118.07(15) . . ?
C11 O3 C31 111.85(18) . . ?
C16 O4 C35 111.9(2) . . ?
C10 C1 C2 117.03(19) . . ?
C10 C1 C3 122.58(19) . . ?
C2 C1 C3 120.39(18) . . ?
C1 C2 C7 122.5(2) . . ?
C1 C2 H1 118.7 . . ?
C7 C2 H1 118.7 . . ?
C5 C3 C1 109.37(16) . . ?
C5 C3 C6 110.96(16) . . ?
C1 C3 C6 111.90(17) . . ?
C5 C3 Si1 114.07(14) . . ?
C1 C3 Si1 110.69(13) . . ?
C6 C3 Si1 99.61(13) . . ?
C58E C4 C43 106.5(7) . . ?
C58E C4 C9 105.0(6) . . ?
C43 C4 C9 113.23(17) . . ?
C43 C4 C58F 110.8(10) . . ?
C9 C4 C58F 109.0(8) . . ?
C58E C4 Si1 115.1(6) . . ?
C43 C4 Si1 116.12(14) . . ?
C9 C4 Si1 100.38(13) . . ?
C58F C4 Si1 106.6(9) . . ?
C8 C5 C14 117.6(2) . . ?
C8 C5 C3 122.03(18) . . ?
C14 C5 C3 120.3(2) . . ?
C9 C6 C3 110.65(16) . . ?
C9 C6 H2 109.5 . . ?
C3 C6 H2 109.5 . . ?
C9 C6 H3 109.5 . . ?
C3 C6 H3 109.5 . . ?
H2 C6 H3 108.1 . . ?
C2 C7 C11 117.3(2) . . ?
C2 C7 C15 120.3(2) . . ?
C11 C7 C15 122.3(2) . . ?
C5 C8 C12 122.7(2) . . ?
C5 C8 H4 118.7 . . ?
C12 C8 H4 118.7 . . ?
C6 C9 C4 108.95(17) . . ?
C6 C9 H5 109.9 . . ?
C4 C9 H5 109.9 . . ?
C6 C9 H6 109.9 . . ?
C4 C9 H6 109.9 . . ?
H5 C9 H6 108.3 . . ?
C1 C10 C13 123.2(2) . . ?
C1 C10 H7 118.4 . . ?
C13 C10 H7 118.4 . . ?
C13 C11 O3 119.7(2) . . ?
C13 C11 C7 121.6(2) . . ?
O3 C11 C7 118.7(2) . . ?
C8 C12 C16 117.3(2) . . ?
C8 C12 C17 119.4(2) . . ?
C16 C12 C17 123.2(2) . . ?
C11 C13 C10 117.0(2) . . ?
C11 C13 C21 125.9(2) . . ?
C10 C13 C21 117.0(2) . . ?
C5 C14 C19 122.6(3) . . ?
C5 C14 H8 118.7 . . ?
C19 C14 H8 118.7 . . ?
C22 C15 C29 108.0(2) . . ?
C22 C15 C23 107.0(2) . . ?
C29 C15 C23 109.3(2) . . ?
C22 C15 C7 111.1(2) . . ?
C29 C15 C7 112.8(2) . . ?
C23 C15 C7 108.5(2) . . ?
C12 C16 C19 122.0(2) . . ?
C12 C16 O4 118.1(3) . . ?
C19 C16 O4 120.0(2) . . ?
C30 C17 C25 107.4(3) . . ?
C30 C17 C33 108.3(3) . . ?
C25 C17 C33 108.8(3) . . ?
C30 C17 C12 111.4(2) . . ?
C25 C17 C12 109.8(2) . . ?
C33 C17 C12 111.0(3) . . ?
O1 C18 C28 109.6(2) . . ?
O1 C18 H9 109.7 . . ?
C28 C18 H9 109.7 . . ?
O1 C18 H10 109.7 . . ?
C28 C18 H10 109.7 . . ?
H9 C18 H10 108.2 . . ?
C14 C19 C16 117.0(2) . . ?
C14 C19 C26 116.4(3) . . ?
C16 C19 C26 126.5(2) . . ?
O1 C20 C24 109.8(2) . . ?
O1 C20 H11 109.7 . . ?
C24 C20 H11 109.7 . . ?
O1 C20 H12 109.7 . . ?
C24 C20 H12 109.7 . . ?
H11 C20 H12 108.2 . . ?
C41B C21 C13 116.1(4) . . ?
C37A C21 C13 119.8(3) . . ?
C37A C21 C40A 110.2(3) . . ?
C13 C21 C40A 108.1(3) . . ?
C41B C21 C42B 112.2(7) . . ?
C13 C21 C42B 111.8(5) . . ?
C37A C21 C38A 105.4(3) . . ?
C13 C21 C38A 107.1(2) . . ?
C40A C21 C38A 105.3(4) . . ?
C41B C21 C40B 110.8(6) . . ?
C13 C21 C40B 101.3(4) . . ?
C42B C21 C40B 103.4(6) . . ?
C15 C22 H13 109.5 . . ?
C15 C22 H14 109.5 . . ?
H13 C22 H14 109.5 . . ?
C15 C22 H15 109.5 . . ?
H13 C22 H15 109.5 . . ?
H14 C22 H15 109.5 . . ?
C15 C23 H16 109.5 . . ?
C15 C23 H17 109.5 . . ?
H16 C23 H17 109.5 . . ?
C15 C23 H18 109.5 . . ?
H16 C23 H18 109.5 . . ?
H17 C23 H18 109.5 . . ?
C20 C24 C27 112.4(2) . . ?
C20 C24 H19 109.1 . . ?
C27 C24 H19 109.1 . . ?
C20 C24 H20 109.1 . . ?
C27 C24 H20 109.1 . . ?
H19 C24 H20 107.9 . . ?
C17 C25 H21 109.5 . . ?
C17 C25 H22 109.5 . . ?
H21 C25 H22 109.5 . . ?
C17 C25 H23 109.5 . . ?
H21 C25 H23 109.5 . . ?
H22 C25 H23 109.5 . . ?
C39 C26 C34 111.0(3) . . ?
C39 C26 C19 117.8(4) . . ?
C34 C26 C19 110.5(3) . . ?
C39 C26 C36 104.0(4) . . ?
C34 C26 C36 105.6(4) . . ?
C19 C26 C36 107.0(2) . . ?
C28 C27 C24 109.4(2) . . ?
C28 C27 C32 111.9(3) . . ?
C24 C27 C32 111.4(3) . . ?
C28 C27 H24 108.0 . . ?
C24 C27 H24 108.0 . . ?
C32 C27 H24 108.0 . . ?
C18 C28 C27 111.8(2) . . ?
C18 C28 H25 109.3 . . ?
C27 C28 H25 109.3 . . ?
C18 C28 H26 109.3 . . ?
C27 C28 H26 109.3 . . ?
H25 C28 H26 107.9 . . ?
C15 C29 H27 109.5 . . ?
C15 C29 H28 109.5 . . ?
H27 C29 H28 109.5 . . ?
C15 C29 H29 109.5 . . ?
H27 C29 H29 109.5 . . ?
H28 C29 H29 109.5 . . ?
C17 C30 H30 109.5 . . ?
C17 C30 H31 109.5 . . ?
H30 C30 H31 109.5 . . ?
C17 C30 H32 109.5 . . ?
H30 C30 H32 109.5 . . ?
H31 C30 H32 109.5 . . ?
O3 C31 H33 109.5 . . ?
O3 C31 H34 109.5 . . ?
H33 C31 H34 109.5 . . ?
O3 C31 H35 109.5 . . ?
H33 C31 H35 109.5 . . ?
H34 C31 H35 109.5 . . ?
C27 C32 H36 109.5 . . ?
C27 C32 H37 109.5 . . ?
H36 C32 H37 109.5 . . ?
C27 C32 H38 109.5 . . ?
H36 C32 H38 109.5 . . ?
H37 C32 H38 109.5 . . ?
C17 C33 H39 109.5 . . ?
C17 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C17 C33 H41 109.5 . . ?
H39 C33 H41 109.5 . . ?
H40 C33 H41 109.5 . . ?
C26 C34 H42 109.5 . . ?
C26 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
C26 C34 H44 109.5 . . ?
H42 C34 H44 109.5 . . ?
H43 C34 H44 109.5 . . ?
O4 C35 H45 109.5 . . ?
O4 C35 H46 109.5 . . ?
H45 C35 H46 109.5 . . ?
O4 C35 H47 109.5 . . ?
H45 C35 H47 109.5 . . ?
H46 C35 H47 109.5 . . ?
C26 C36 H48 109.5 . . ?
C26 C36 H49 109.5 . . ?
H48 C36 H49 109.5 . . ?
C26 C36 H50 109.5 . . ?
H48 C36 H50 109.5 . . ?
H49 C36 H50 109.5 . . ?
C21 C37A H51 109.5 . . ?
C21 C37A H52 109.5 . . ?
H51 C37A H52 109.5 . . ?
C21 C37A H53 109.5 . . ?
H51 C37A H53 109.5 . . ?
H52 C37A H53 109.5 . . ?
C21 C38A H54 109.5 . . ?
C21 C38A H55 109.5 . . ?
H54 C38A H55 109.5 . . ?
C21 C38A H56 109.5 . . ?
H54 C38A H56 109.5 . . ?
H55 C38A H56 109.5 . . ?
C26 C39 H57 109.5 . . ?
C26 C39 H58 109.5 . . ?
H57 C39 H58 109.5 . . ?
C26 C39 H59 109.5 . . ?
H57 C39 H59 109.5 . . ?
H58 C39 H59 109.5 . . ?
C21 C40A H60 109.5 . . ?
C21 C40A H61 109.5 . . ?
H60 C40A H61 109.5 . . ?
C21 C40A H62 109.5 . . ?
H60 C40A H62 109.5 . . ?
H61 C40A H62 109.5 . . ?
C21 C40B H63 109.5 . . ?
C21 C40B H64 109.5 . . ?
H63 C40B H64 109.5 . . ?
C21 C40B H65 109.5 . . ?
H63 C40B H65 109.5 . . ?
H64 C40B H65 109.5 . . ?
C21 C41B H66 109.5 . . ?
C21 C41B H67 109.5 . . ?
H66 C41B H67 109.5 . . ?
C21 C41B H68 109.5 . . ?
H66 C41B H68 109.5 . . ?
H67 C41B H68 109.5 . . ?
C21 C42B H69 109.5 . . ?
C21 C42B H70 109.5 . . ?
H69 C42B H70 109.5 . . ?
C21 C42B H71 109.5 . . ?
H69 C42B H71 109.5 . . ?
H70 C42B H71 109.5 . . ?
C44 C43 C48 118.0(2) . . ?
C44 C43 C4 121.5(2) . . ?
C48 C43 C4 120.29(19) . . ?
C43 C44 C45 123.1(2) . . ?
C43 C44 H72 118.5 . . ?
C45 C44 H72 118.5 . . ?
C44 C45 C46 116.4(3) . . ?
C44 C45 C49 116.9(3) . . ?
C46 C45 C49 126.6(3) . . ?
O5 C46 C45 118.1(3) . . ?
O5 C46 C47 119.7(3) . . ?
C45 C46 C47 122.1(2) . . ?
C48 C47 C46 117.6(2) . . ?
C48 C47 C54 119.4(2) . . ?
C46 C47 C54 123.0(2) . . ?
C47 C48 C43 121.9(2) . . ?
C47 C48 H73 119.1 . . ?
C43 C48 H73 119.1 . . ?
C50D C49 C45 116.9(7) . . ?
C51C C49 C45 113.6(4) . . ?
C51C C49 C50C 109.8(5) . . ?
C45 C49 C50C 114.4(4) . . ?
C51C C49 C52C 108.8(4) . . ?
C45 C49 C52C 105.3(3) . . ?
C50C C49 C52C 104.2(6) . . ?
C50D C49 C52D 114.9(10) . . ?
C45 C49 C52D 111.1(5) . . ?
C50D C49 C51D 114.0(11) . . ?
C45 C49 C51D 105.6(6) . . ?
C52D C49 C51D 91.3(9) . . ?
C49 C50C H74 109.5 . . ?
C49 C50C H75 109.5 . . ?
H74 C50C H75 109.5 . . ?
C49 C50C H76 109.5 . . ?
H74 C50C H76 109.5 . . ?
H75 C50C H76 109.5 . . ?
C49 C51C H77 109.5 . . ?
C49 C51C H78 109.5 . . ?
H77 C51C H78 109.5 . . ?
C49 C51C H79 109.5 . . ?
H77 C51C H79 109.5 . . ?
H78 C51C H79 109.5 . . ?
C49 C52C H80 109.5 . . ?
C49 C52C H81 109.5 . . ?
H80 C52C H81 109.5 . . ?
C49 C52C H82 109.5 . . ?
H80 C52C H82 109.5 . . ?
H81 C52C H82 109.5 . . ?
C49 C50D H83 109.5 . . ?
C49 C50D H84 109.5 . . ?
H83 C50D H84 109.5 . . ?
C49 C50D H85 109.5 . . ?
H83 C50D H85 109.5 . . ?
H84 C50D H85 109.5 . . ?
C49 C51D H86 109.5 . . ?
C49 C51D H87 109.5 . . ?
H86 C51D H87 109.5 . . ?
C49 C51D H88 109.5 . . ?
H86 C51D H88 109.5 . . ?
H87 C51D H88 109.5 . . ?
C49 C52D H89 109.5 . . ?
C49 C52D H90 109.5 . . ?
H89 C52D H90 109.5 . . ?
C49 C52D H91 109.5 . . ?
H89 C52D H91 109.5 . . ?
H90 C52D H91 109.5 . . ?
C46 O5 C53 111.0(3) . . ?
O5 C53 H92 109.5 . . ?
O5 C53 H93 109.5 . . ?
H92 C53 H93 109.5 . . ?
O5 C53 H94 109.5 . . ?
H92 C53 H94 109.5 . . ?
H93 C53 H94 109.5 . . ?
C57 C54 C55 108.3(3) . . ?
C57 C54 C56 106.5(4) . . ?
C55 C54 C56 108.3(3) . . ?
C57 C54 C47 111.6(2) . . ?
C55 C54 C47 111.0(3) . . ?
C56 C54 C47 110.9(2) . . ?
C54 C55 H95 109.5 . . ?
C54 C55 H96 109.5 . . ?
H95 C55 H96 109.5 . . ?
C54 C55 H97 109.5 . . ?
H95 C55 H97 109.5 . . ?
H96 C55 H97 109.5 . . ?
C54 C56 H98 109.5 . . ?
C54 C56 H99 109.5 . . ?
H98 C56 H99 109.5 . . ?
C54 C56 H100 109.5 . . ?
H98 C56 H100 109.5 . . ?
H99 C56 H100 109.5 . . ?
C54 C57 H101 109.5 . . ?
C54 C57 H102 109.5 . . ?
H101 C57 H102 109.5 . . ?
C54 C57 H103 109.5 . . ?
H101 C57 H103 109.5 . . ?
H102 C57 H103 109.5 . . ?
C63E C58E C59E 115.7(12) . . ?
C63E C58E C4 120.9(10) . . ?
C59E C58E C4 123.2(13) . . ?
C60E C59E C58E 123.1(10) . . ?
C60E C59E H104 118.4 . . ?
C58E C59E H104 118.4 . . ?
C59E C60E C61E 117.1(7) . . ?
C59E C60E C64E 118.8(8) . . ?
C61E C60E C64E 123.9(7) . . ?
C62E C61E O6E 120.9(6) . . ?
C62E C61E C60E 122.5(6) . . ?
O6E C61E C60E 116.6(7) . . ?
C61E C62E C63E 116.9(6) . . ?
C61E C62E C69E 125.4(5) . . ?
C63E C62E C69E 117.8(6) . . ?
C58E C63E C62E 124.5(8) . . ?
C58E C63E H105 117.7 . . ?
C62E C63E H105 117.7 . . ?
C65E C64E C67E 106.6(6) . . ?
C65E C64E C60E 112.0(6) . . ?
C67E C64E C60E 112.8(6) . . ?
C65E C64E C66E 107.4(6) . . ?
C67E C64E C66E 108.2(6) . . ?
C60E C64E C66E 109.6(6) . . ?
C64E C65E H106 109.5 . . ?
C64E C65E H107 109.5 . . ?
H106 C65E H107 109.5 . . ?
C64E C65E H108 109.5 . . ?
H106 C65E H108 109.5 . . ?
H107 C65E H108 109.5 . . ?
C64E C66E H109 109.5 . . ?
C64E C66E H110 109.5 . . ?
H109 C66E H110 109.5 . . ?
C64E C66E H111 109.5 . . ?
H109 C66E H111 109.5 . . ?
H110 C66E H111 109.5 . . ?
C64E C67E H112 109.5 . . ?
C64E C67E H113 109.5 . . ?
H112 C67E H113 109.5 . . ?
C64E C67E H114 109.5 . . ?
H112 C67E H114 109.5 . . ?
H113 C67E H114 109.5 . . ?
C61E O6E C68E 114.4(5) . . ?
O6E C68E H115 109.5 . . ?
O6E C68E H116 109.5 . . ?
H115 C68E H116 109.5 . . ?
O6E C68E H117 109.5 . . ?
H115 C68E H117 109.5 . . ?
H116 C68E H117 109.5 . . ?
C71E C69E C72E 109.1(6) . . ?
C71E C69E C62E 110.3(5) . . ?
C72E C69E C62E 109.8(4) . . ?
C71E C69E C70E 110.4(5) . . ?
C72E C69E C70E 104.2(7) . . ?
C62E C69E C70E 112.8(6) . . ?
C69E C70E H118 109.5 . . ?
C69E C70E H119 109.5 . . ?
H118 C70E H119 109.5 . . ?
C69E C70E H120 109.5 . . ?
H118 C70E H120 109.5 . . ?
H119 C70E H120 109.5 . . ?
C69E C71E H121 109.5 . . ?
C69E C71E H122 109.5 . . ?
H121 C71E H122 109.5 . . ?
C69E C71E H123 109.5 . . ?
H121 C71E H123 109.5 . . ?
H122 C71E H123 109.5 . . ?
C69E C72E H124 109.5 . . ?
C69E C72E H125 109.5 . . ?
H124 C72E H125 109.5 . . ?
C69E C72E H126 109.5 . . ?
H124 C72E H126 109.5 . . ?
H125 C72E H126 109.5 . . ?
C59F C58F C63F 121.6(19) . . ?
C59F C58F C4 120.8(18) . . ?
C63F C58F C4 117.4(17) . . ?
C58F C59F C60F 120.2(15) . . ?
C58F C59F H127 119.9 . . ?
C60F C59F H127 119.9 . . ?
C61F C60F C59F 116.4(12) . . ?
C61F C60F C64F 122.1(11) . . ?
C59F C60F C64F 121.4(11) . . ?
O6F C61F C62F 120.3(11) . . ?
O6F C61F C60F 116.2(10) . . ?
C62F C61F C60F 123.4(10) . . ?
C63F C62F C61F 115.9(11) . . ?
C63F C62F C69F 116.2(12) . . ?
C61F C62F C69F 127.8(10) . . ?
C58F C63F C62F 122.1(15) . . ?
C58F C63F H128 118.9 . . ?
C62F C63F H128 118.9 . . ?
C66F C64F C60F 112.4(9) . . ?
C66F C64F C67F 113.8(9) . . ?
C60F C64F C67F 110.9(10) . . ?
C66F C64F C65F 106.4(10) . . ?
C60F C64F C65F 109.3(8) . . ?
C67F C64F C65F 103.4(8) . . ?
C64F C65F H129 109.5 . . ?
C64F C65F H130 109.5 . . ?
H129 C65F H130 109.5 . . ?
C64F C65F H131 109.5 . . ?
H129 C65F H131 109.5 . . ?
H130 C65F H131 109.5 . . ?
C64F C66F H132 109.5 . . ?
C64F C66F H133 109.5 . . ?
H132 C66F H133 109.5 . . ?
C64F C66F H134 109.5 . . ?
H132 C66F H134 109.5 . . ?
H133 C66F H134 109.5 . . ?
C64F C67F H135 109.5 . . ?
C64F C67F H136 109.5 . . ?
H135 C67F H136 109.5 . . ?
C64F C67F H137 109.5 . . ?
H135 C67F H137 109.5 . . ?
H136 C67F H137 109.5 . . ?
C61F O6F C68F 109.9(9) . . ?
O6F C68F H138 109.5 . . ?
O6F C68F H139 109.5 . . ?
H138 C68F H139 109.5 . . ?
O6F C68F H140 109.5 . . ?
H138 C68F H140 109.5 . . ?
H139 C68F H140 109.5 . . ?
C70F C69F C62F 110.3(10) . . ?
C70F C69F C71F 110.8(11) . . ?
C62F C69F C71F 113.7(10) . . ?
C70F C69F C72F 107.9(11) . . ?
C62F C69F C72F 110.5(9) . . ?
C71F C69F C72F 103.3(11) . . ?
C69F C70F H141 109.5 . . ?
C69F C70F H142 109.5 . . ?
H141 C70F H142 109.5 . . ?
C69F C70F H143 109.5 . . ?
H141 C70F H143 109.5 . . ?
H142 C70F H143 109.5 . . ?
C69F C71F H144 109.5 . . ?
C69F C71F H145 109.5 . . ?
H144 C71F H145 109.5 . . ?
C69F C71F H146 109.5 . . ?
H144 C71F H146 109.5 . . ?
H145 C71F H146 109.5 . . ?
C69F C72F H147 109.5 . . ?
C69F C72F H148 109.5 . . ?
H147 C72F H148 109.5 . . ?
C69F C72F H149 109.5 . . ?
H147 C72F H149 109.5 . . ?
H148 C72F H149 109.5 . . ?
C78 C73 C74 122.4(4) . . ?
C78 C73 H150 118.8 . . ?
C74 C73 H150 118.8 . . ?
C75 C74 C73 118.2(5) . . ?
C75 C74 H151 120.9 . . ?
C73 C74 H151 120.9 . . ?
C76 C75 C74 121.0(4) . . ?
C76 C75 H152 119.5 . . ?
C74 C75 H152 119.5 . . ?
C75 C76 C77 121.0(4) . . ?
C75 C76 H153 119.5 . . ?
C77 C76 H153 119.5 . . ?
C76 C77 C78 118.8(4) . . ?
C76 C77 H154 120.6 . . ?
C78 C77 H154 120.6 . . ?
C73 C78 C77 118.5(4) . . ?
C73 C78 H155 120.7 . . ?
C77 C78 H155 120.7 . . ?
C81 C79 C80 120.6(3) 2_657 . ?
C81 C79 H156 119.7 2_657 . ?
C80 C79 H156 119.7 . . ?
C81 C80 C79 119.1(3) . . ?
C81 C80 H157 120.5 . . ?
C79 C80 H157 120.5 . . ?
C79 C81 C80 120.4(3) 2_657 . ?
C79 C81 H158 119.8 2_657 . ?
C80 C81 H158 119.8 . . ?
C84 C82 C83 119.6(6) 2_667 . ?
C84 C82 H159 120.2 2_667 . ?
C83 C82 H159 120.2 . . ?
C84 C83 C82 118.3(6) . . ?
C84 C83 H160 120.8 . . ?
C82 C83 H160 120.8 . . ?
C82 C84 C83 122.1(6) 2_667 . ?
C82 C84 H161 119.0 2_667 . ?
C83 C84 H161 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.5371(16) . ?
Si1 O1 1.8519(15) . ?
Si1 C4 1.926(2) . ?
Si1 C3 1.957(2) . ?
O1 C18 1.470(3) . ?
O1 C20 1.479(3) . ?
O3 C11 1.395(3) . ?
O3 C31 1.435(3) . ?
O4 C16 1.401(3) . ?
O4 C35 1.443(5) . ?
C1 C10 1.385(3) . ?
C1 C2 1.393(3) . ?
C1 C3 1.542(3) . ?
C2 C7 1.399(3) . ?
C2 H1 0.9500 . ?
C3 C5 1.532(3) . ?
C3 C6 1.550(3) . ?
C4 C58E 1.492(17) . ?
C4 C43 1.515(3) . ?
C4 C9 1.556(3) . ?
C4 C58F 1.63(2) . ?
C5 C8 1.384(3) . ?
C5 C14 1.388(3) . ?
C6 C9 1.523(3) . ?
C6 H2 0.9900 . ?
C6 H3 0.9900 . ?
C7 C11 1.408(3) . ?
C7 C15 1.547(3) . ?
C8 C12 1.396(3) . ?
C8 H4 0.9500 . ?
C9 H5 0.9900 . ?
C9 H6 0.9900 . ?
C10 C13 1.402(3) . ?
C10 H7 0.9500 . ?
C11 C13 1.391(4) . ?
C12 C16 1.400(4) . ?
C12 C17 1.540(4) . ?
C13 C21 1.550(3) . ?
C14 C19 1.398(3) . ?
C14 H8 0.9500 . ?
C15 C22 1.530(4) . ?
C15 C29 1.532(4) . ?
C15 C23 1.541(4) . ?
C16 C19 1.400(5) . ?
C17 C30 1.509(4) . ?
C17 C25 1.536(4) . ?
C17 C33 1.540(4) . ?
C18 C28 1.509(3) . ?
C18 H9 0.9900 . ?
C18 H10 0.9900 . ?
C19 C26 1.549(4) . ?
C20 C24 1.498(4) . ?
C20 H11 0.9900 . ?
C20 H12 0.9900 . ?
C21 C41B 1.379(11) . ?
C21 C37A 1.478(5) . ?
C21 C40A 1.571(6) . ?
C21 C42B 1.587(11) . ?
C21 C38A 1.597(6) . ?
C21 C40B 1.603(10) . ?
C22 H13 0.9800 . ?
C22 H14 0.9800 . ?
C22 H15 0.9800 . ?
C23 H16 0.9800 . ?
C23 H17 0.9800 . ?
C23 H18 0.9800 . ?
C24 C27 1.523(5) . ?
C24 H19 0.9900 . ?
C24 H20 0.9900 . ?
C25 H21 0.9800 . ?
C25 H22 0.9800 . ?
C25 H23 0.9800 . ?
C26 C39 1.508(5) . ?
C26 C34 1.522(5) . ?
C26 C36 1.581(7) . ?
C27 C28 1.520(5) . ?
C27 C32 1.524(4) . ?
C27 H24 1.0000 . ?
C28 H25 0.9900 . ?
C28 H26 0.9900 . ?
C29 H27 0.9800 . ?
C29 H28 0.9800 . ?
C29 H29 0.9800 . ?
C30 H30 0.9800 . ?
C30 H31 0.9800 . ?
C30 H32 0.9800 . ?
C31 H33 0.9800 . ?
C31 H34 0.9800 . ?
C31 H35 0.9800 . ?
C32 H36 0.9800 . ?
C32 H37 0.9800 . ?
C32 H38 0.9800 . ?
C33 H39 0.9800 . ?
C33 H40 0.9800 . ?
C33 H41 0.9800 . ?
C34 H42 0.9800 . ?
C34 H43 0.9800 . ?
C34 H44 0.9800 . ?
C35 H45 0.9800 . ?
C35 H46 0.9800 . ?
C35 H47 0.9800 . ?
C36 H48 0.9800 . ?
C36 H49 0.9800 . ?
C36 H50 0.9800 . ?
C37A H51 0.9800 . ?
C37A H52 0.9800 . ?
C37A H53 0.9800 . ?
C38A H54 0.9800 . ?
C38A H55 0.9800 . ?
C38A H56 0.9800 . ?
C39 H57 0.9800 . ?
C39 H58 0.9800 . ?
C39 H59 0.9800 . ?
C40A H60 0.9800 . ?
C40A H61 0.9800 . ?
C40A H62 0.9800 . ?
C40B H63 0.9800 . ?
C40B H64 0.9800 . ?
C40B H65 0.9800 . ?
C41B H66 0.9800 . ?
C41B H67 0.9800 . ?
C41B H68 0.9800 . ?
C42B H69 0.9800 . ?
C42B H70 0.9800 . ?
C42B H71 0.9800 . ?
C43 C44 1.382(3) . ?
C43 C48 1.391(3) . ?
C44 C45 1.397(4) . ?
C44 H72 0.9500 . ?
C45 C46 1.399(4) . ?
C45 C49 1.541(4) . ?
C46 O5 1.384(3) . ?
C46 C47 1.405(4) . ?
C47 C48 1.389(3) . ?
C47 C54 1.548(4) . ?
C48 H73 0.9500 . ?
C49 C50D 1.352(14) . ?
C49 C51C 1.456(7) . ?
C49 C50C 1.579(8) . ?
C49 C52C 1.628(9) . ?
C49 C52D 1.642(16) . ?
C49 C51D 1.761(19) . ?
C50C H74 0.9800 . ?
C50C H75 0.9800 . ?
C50C H76 0.9800 . ?
C51C H77 0.9800 . ?
C51C H78 0.9800 . ?
C51C H79 0.9800 . ?
C52C H80 0.9800 . ?
C52C H81 0.9800 . ?
C52C H82 0.9800 . ?
C50D H83 0.9800 . ?
C50D H84 0.9800 . ?
C50D H85 0.9800 . ?
C51D H86 0.9800 . ?
C51D H87 0.9800 . ?
C51D H88 0.9800 . ?
C52D H89 0.9800 . ?
C52D H90 0.9800 . ?
C52D H91 0.9800 . ?
O5 C53 1.452(7) . ?
C53 H92 0.9800 . ?
C53 H93 0.9800 . ?
C53 H94 0.9800 . ?
C54 C57 1.512(5) . ?
C54 C55 1.523(5) . ?
C54 C56 1.534(5) . ?
C55 H95 0.9800 . ?
C55 H96 0.9800 . ?
C55 H97 0.9800 . ?
C56 H98 0.9800 . ?
C56 H99 0.9800 . ?
C56 H100 0.9800 . ?
C57 H101 0.9800 . ?
C57 H102 0.9800 . ?
C57 H103 0.9800 . ?
C58E C63E 1.394(19) . ?
C58E C59E 1.412(19) . ?
C59E C60E 1.389(15) . ?
C59E H104 0.9500 . ?
C60E C61E 1.424(9) . ?
C60E C64E 1.539(9) . ?
C61E C62E 1.375(9) . ?
C61E O6E 1.399(8) . ?
C62E C63E 1.399(11) . ?
C62E C69E 1.543(9) . ?
C63E H105 0.9500 . ?
C64E C65E 1.531(11) . ?
C64E C67E 1.533(9) . ?
C64E C66E 1.541(9) . ?
C65E H106 0.9800 . ?
C65E H107 0.9800 . ?
C65E H108 0.9800 . ?
C66E H109 0.9800 . ?
C66E H110 0.9800 . ?
C66E H111 0.9800 . ?
C67E H112 0.9800 . ?
C67E H113 0.9800 . ?
C67E H114 0.9800 . ?
O6E C68E 1.428(8) . ?
C68E H115 0.9800 . ?
C68E H116 0.9800 . ?
C68E H117 0.9800 . ?
C69E C71E 1.498(9) . ?
C69E C72E 1.519(10) . ?
C69E C70E 1.557(9) . ?
C70E H118 0.9800 . ?
C70E H119 0.9800 . ?
C70E H120 0.9800 . ?
C71E H121 0.9800 . ?
C71E H122 0.9800 . ?
C71E H123 0.9800 . ?
C72E H124 0.9800 . ?
C72E H125 0.9800 . ?
C72E H126 0.9800 . ?
C58F C59F 1.35(3) . ?
C58F C63F 1.37(3) . ?
C59F C60F 1.42(2) . ?
C59F H127 0.9500 . ?
C60F C61F 1.413(13) . ?
C60F C64F 1.525(15) . ?
C61F O6F 1.386(15) . ?
C61F C62F 1.395(14) . ?
C62F C63F 1.39(2) . ?
C62F C69F 1.535(14) . ?
C63F H128 0.9500 . ?
C64F C66F 1.480(15) . ?
C64F C67F 1.538(16) . ?
C64F C65F 1.577(13) . ?
C65F H129 0.9800 . ?
C65F H130 0.9800 . ?
C65F H131 0.9800 . ?
C66F H132 0.9800 . ?
C66F H133 0.9800 . ?
C66F H134 0.9800 . ?
C67F H135 0.9800 . ?
C67F H136 0.9800 . ?
C67F H137 0.9800 . ?
O6F C68F 1.425(17) . ?
C68F H138 0.9800 . ?
C68F H139 0.9800 . ?
C68F H140 0.9800 . ?
C69F C70F 1.500(17) . ?
C69F C71F 1.540(17) . ?
C69F C72F 1.575(18) . ?
C70F H141 0.9800 . ?
C70F H142 0.9800 . ?
C70F H143 0.9800 . ?
C71F H144 0.9800 . ?
C71F H145 0.9800 . ?
C71F H146 0.9800 . ?
C72F H147 0.9800 . ?
C72F H148 0.9800 . ?
C72F H149 0.9800 . ?
C73 C78 1.359(6) . ?
C73 C74 1.379(5) . ?
C73 H150 0.9500 . ?
C74 C75 1.360(7) . ?
C74 H151 0.9500 . ?
C75 C76 1.350(8) . ?
C75 H152 0.9500 . ?
C76 C77 1.384(7) . ?
C76 H153 0.9500 . ?
C77 C78 1.392(6) . ?
C77 H154 0.9500 . ?
C78 H155 0.9500 . ?
C79 C81 1.356(5) 2_657 ?
C79 C80 1.371(4) . ?
C79 H156 0.9500 . ?
C80 C81 1.358(4) . ?
C80 H157 0.9500 . ?
C81 C79 1.356(5) 2_657 ?
C81 H158 0.9500 . ?
C82 C84 1.348(8) 2_667 ?
C82 C83 1.400(8) . ?
C82 H159 0.9500 . ?
C83 C84 1.399(8) . ?
C83 H160 0.9500 . ?
C84 C82 1.348(8) 2_667 ?
C84 H161 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 C18 -172.10(17) . . . . ?
C4 Si1 O1 C18 -43.61(18) . . . . ?
C3 Si1 O1 C18 57.85(18) . . . . ?
O2 Si1 O1 C20 23.99(16) . . . . ?
C4 Si1 O1 C20 152.47(15) . . . . ?
C3 Si1 O1 C20 -106.07(16) . . . . ?
C10 C1 C2 C7 6.8(3) . . . . ?
C3 C1 C2 C7 -173.40(17) . . . . ?
C10 C1 C3 C5 125.1(2) . . . . ?
C2 C1 C3 C5 -54.6(2) . . . . ?
C10 C1 C3 C6 1.7(3) . . . . ?
C2 C1 C3 C6 -178.01(17) . . . . ?
C10 C1 C3 Si1 -108.40(18) . . . . ?
C2 C1 C3 Si1 71.9(2) . . . . ?
C1 C3 C5 C8 87.3(2) . . . . ?
C6 C3 C5 C8 -148.8(2) . . . . ?
Si1 C3 C5 C8 -37.3(2) . . . . ?
C1 C3 C5 C14 -93.3(2) . . . . ?
C6 C3 C5 C14 30.6(3) . . . . ?
Si1 C3 C5 C14 142.14(18) . . . . ?
C5 C3 C6 C9 157.94(17) . . . . ?
C1 C3 C6 C9 -79.6(2) . . . . ?
Si1 C3 C6 C9 37.42(18) . . . . ?
C1 C2 C7 C11 1.8(3) . . . . ?
C1 C2 C7 C15 -174.88(19) . . . . ?
C14 C5 C8 C12 5.6(3) . . . . ?
C3 C5 C8 C12 -174.92(19) . . . . ?
C3 C6 C9 C4 -55.4(2) . . . . ?
C58E C4 C9 C6 -79.6(7) . . . . ?
C43 C4 C9 C6 164.63(17) . . . . ?
C58F C4 C9 C6 -71.6(10) . . . . ?
Si1 C4 C9 C6 40.19(18) . . . . ?
C2 C1 C10 C13 -6.6(3) . . . . ?
C3 C1 C10 C13 173.67(18) . . . . ?
C31 O3 C11 C13 79.9(3) . . . . ?
C31 O3 C11 C7 -100.3(3) . . . . ?
C2 C7 C11 C13 -11.4(3) . . . . ?
C15 C7 C11 C13 165.2(2) . . . . ?
C2 C7 C11 O3 168.81(18) . . . . ?
C15 C7 C11 O3 -14.6(3) . . . . ?
C5 C8 C12 C16 -0.4(3) . . . . ?
C5 C8 C12 C17 -176.7(2) . . . . ?
O3 C11 C13 C10 -168.55(19) . . . . ?
C7 C11 C13 C10 11.7(3) . . . . ?
O3 C11 C13 C21 14.3(3) . . . . ?
C7 C11 C13 C21 -165.5(2) . . . . ?
C1 C10 C13 C11 -2.4(3) . . . . ?
C1 C10 C13 C21 175.0(2) . . . . ?
C8 C5 C14 C19 -3.2(3) . . . . ?
C3 C5 C14 C19 177.3(2) . . . . ?
C2 C7 C15 C22 5.5(3) . . . . ?
C11 C7 C15 C22 -171.0(2) . . . . ?
C2 C7 C15 C29 -115.9(2) . . . . ?
C11 C7 C15 C29 67.6(3) . . . . ?
C2 C7 C15 C23 122.8(2) . . . . ?
C11 C7 C15 C23 -53.7(3) . . . . ?
C8 C12 C16 C19 -7.6(4) . . . . ?
C17 C12 C16 C19 168.6(2) . . . . ?
C8 C12 C16 O4 173.6(2) . . . . ?
C17 C12 C16 O4 -10.3(4) . . . . ?
C35 O4 C16 C12 -101.2(4) . . . . ?
C35 O4 C16 C19 80.0(4) . . . . ?
C8 C12 C17 C30 6.8(3) . . . . ?
C16 C12 C17 C30 -169.3(3) . . . . ?
C8 C12 C17 C25 125.6(2) . . . . ?
C16 C12 C17 C25 -50.5(3) . . . . ?
C8 C12 C17 C33 -114.1(3) . . . . ?
C16 C12 C17 C33 69.8(3) . . . . ?
C20 O1 C18 C28 -60.3(2) . . . . ?
Si1 O1 C18 C28 134.92(18) . . . . ?
C5 C14 C19 C16 -4.2(4) . . . . ?
C5 C14 C19 C26 172.1(2) . . . . ?
C12 C16 C19 C14 9.8(4) . . . . ?
O4 C16 C19 C14 -171.4(2) . . . . ?
C12 C16 C19 C26 -166.1(3) . . . . ?
O4 C16 C19 C26 12.6(4) . . . . ?
C18 O1 C20 C24 59.8(3) . . . . ?
Si1 O1 C20 C24 -133.65(19) . . . . ?
C11 C13 C21 C41B 176.9(6) . . . . ?
C10 C13 C21 C41B -0.2(6) . . . . ?
C11 C13 C21 C37A 8.2(4) . . . . ?
C10 C13 C21 C37A -168.9(3) . . . . ?
C11 C13 C21 C40A -119.0(4) . . . . ?
C10 C13 C21 C40A 63.8(4) . . . . ?
C11 C13 C21 C42B -52.6(6) . . . . ?
C10 C13 C21 C42B 130.3(5) . . . . ?
C11 C13 C21 C38A 128.0(3) . . . . ?
C10 C13 C21 C38A -49.2(3) . . . . ?
C11 C13 C21 C40B 57.0(5) . . . . ?
C10 C13 C21 C40B -120.2(5) . . . . ?
O1 C20 C24 C27 -56.1(3) . . . . ?
C14 C19 C26 C39 -169.7(4) . . . . ?
C16 C19 C26 C39 6.2(5) . . . . ?
C14 C19 C26 C34 61.3(4) . . . . ?
C16 C19 C26 C34 -122.8(4) . . . . ?
C14 C19 C26 C36 -53.2(3) . . . . ?
C16 C19 C26 C36 122.8(3) . . . . ?
C20 C24 C27 C28 52.9(3) . . . . ?
C20 C24 C27 C32 177.1(3) . . . . ?
O1 C18 C28 C27 57.2(3) . . . . ?
C24 C27 C28 C18 -53.2(3) . . . . ?
C32 C27 C28 C18 -177.1(3) . . . . ?
C58E C4 C43 C44 -102.8(6) . . . . ?
C9 C4 C43 C44 12.1(3) . . . . ?
C58F C4 C43 C44 -110.8(8) . . . . ?
Si1 C4 C43 C44 127.5(2) . . . . ?
C58E C4 C43 C48 72.3(6) . . . . ?
C9 C4 C43 C48 -172.74(18) . . . . ?
C58F C4 C43 C48 64.4(8) . . . . ?
Si1 C4 C43 C48 -57.3(2) . . . . ?
C48 C43 C44 C45 -5.1(4) . . . . ?
C4 C43 C44 C45 170.2(2) . . . . ?
C43 C44 C45 C46 -2.2(4) . . . . ?
C43 C44 C45 C49 176.3(3) . . . . ?
C44 C45 C46 O5 -169.9(3) . . . . ?
C49 C45 C46 O5 11.7(5) . . . . ?
C44 C45 C46 C47 9.7(5) . . . . ?
C49 C45 C46 C47 -168.6(3) . . . . ?
O5 C46 C47 C48 170.1(3) . . . . ?
C45 C46 C47 C48 -9.6(4) . . . . ?
O5 C46 C47 C54 -10.2(4) . . . . ?
C45 C46 C47 C54 170.1(3) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C54 C47 C48 C43 -178.0(2) . . . . ?
C44 C43 C48 C47 5.3(3) . . . . ?
C4 C43 C48 C47 -170.1(2) . . . . ?
C44 C45 C49 C50D -122.9(11) . . . . ?
C46 C45 C49 C50D 55.5(12) . . . . ?
C44 C45 C49 C51C 65.9(5) . . . . ?
C46 C45 C49 C51C -115.8(4) . . . . ?
C44 C45 C49 C50C -166.8(6) . . . . ?
C46 C45 C49 C50C 11.5(8) . . . . ?
C44 C45 C49 C52C -53.0(4) . . . . ?
C46 C45 C49 C52C 125.3(4) . . . . ?
C44 C45 C49 C52D 11.6(9) . . . . ?
C46 C45 C49 C52D -170.1(8) . . . . ?
C44 C45 C49 C51D 109.2(7) . . . . ?
C46 C45 C49 C51D -72.5(7) . . . . ?
C45 C46 O5 C53 83.0(5) . . . . ?
C47 C46 O5 C53 -96.7(4) . . . . ?
C48 C47 C54 C57 12.9(4) . . . . ?
C46 C47 C54 C57 -166.8(3) . . . . ?
C48 C47 C54 C55 133.9(3) . . . . ?
C46 C47 C54 C55 -45.8(4) . . . . ?
C48 C47 C54 C56 -105.7(3) . . . . ?
C46 C47 C54 C56 74.6(4) . . . . ?
C43 C4 C58E C63E 36.1(12) . . . . ?
C9 C4 C58E C63E -84.2(11) . . . . ?
Si1 C4 C58E C63E 166.4(8) . . . . ?
C43 C4 C58E C59E -149.1(10) . . . . ?
C9 C4 C58E C59E 90.6(11) . . . . ?
Si1 C4 C58E C59E -18.8(14) . . . . ?
C63E C58E C59E C60E -0.6(16) . . . . ?
C4 C58E C59E C60E -175.7(10) . . . . ?
C58E C59E C60E C61E -2.0(14) . . . . ?
C58E C59E C60E C64E 174.7(10) . . . . ?
C59E C60E C61E C62E 4.8(10) . . . . ?
C64E C60E C61E C62E -171.8(6) . . . . ?
C59E C60E C61E O6E -177.1(7) . . . . ?
C64E C60E C61E O6E 6.4(9) . . . . ?
O6E C61E C62E C63E 177.3(6) . . . . ?
C60E C61E C62E C63E -4.6(9) . . . . ?
O6E C61E C62E C69E -3.4(9) . . . . ?
C60E C61E C62E C69E 174.6(6) . . . . ?
C59E C58E C63E C62E 0.8(15) . . . . ?
C4 C58E C63E C62E 176.0(9) . . . . ?
C61E C62E C63E C58E 1.8(11) . . . . ?
C69E C62E C63E C58E -177.5(9) . . . . ?
C59E C60E C64E C65E -0.2(9) . . . . ?
C61E C60E C64E C65E 176.2(6) . . . . ?
C59E C60E C64E C67E 120.0(8) . . . . ?
C61E C60E C64E C67E -63.5(9) . . . . ?
C59E C60E C64E C66E -119.3(8) . . . . ?
C61E C60E C64E C66E 57.2(9) . . . . ?
C62E C61E O6E C68E -81.1(8) . . . . ?
C60E C61E O6E C68E 100.7(8) . . . . ?
C61E C62E C69E C71E 95.9(7) . . . . ?
C63E C62E C69E C71E -84.9(8) . . . . ?
C61E C62E C69E C72E -143.7(7) . . . . ?
C63E C62E C69E C72E 35.5(8) . . . . ?
C61E C62E C69E C70E -28.0(9) . . . . ?
C63E C62E C69E C70E 151.2(7) . . . . ?
C43 C4 C58F C59F -148.1(16) . . . . ?
C9 C4 C58F C59F 86.7(17) . . . . ?
Si1 C4 C58F C59F -21(2) . . . . ?
C43 C4 C58F C63F 37.0(18) . . . . ?
C9 C4 C58F C63F -88.2(17) . . . . ?
Si1 C4 C58F C63F 164.2(14) . . . . ?
C63F C58F C59F C60F 4(3) . . . . ?
C4 C58F C59F C60F -171.1(15) . . . . ?
C58F C59F C60F C61F -2(2) . . . . ?
C58F C59F C60F C64F -178.7(16) . . . . ?
C59F C60F C61F O6F 178.6(12) . . . . ?
C64F C60F C61F O6F -4.7(17) . . . . ?
C59F C60F C61F C62F -3.3(18) . . . . ?
C64F C60F C61F C62F 173.4(11) . . . . ?
O6F C61F C62F C63F -175.3(11) . . . . ?
C60F C61F C62F C63F 6.7(17) . . . . ?
O6F C61F C62F C69F 9.3(18) . . . . ?
C60F C61F C62F C69F -168.7(11) . . . . ?
C59F C58F C63F C62F 0(3) . . . . ?
C4 C58F C63F C62F 174.9(14) . . . . ?
C61F C62F C63F C58F -5(2) . . . . ?
C69F C62F C63F C58F 170.9(15) . . . . ?
C61F C60F C64F C66F 66.3(15) . . . . ?
C59F C60F C64F C66F -117.2(14) . . . . ?
C61F C60F C64F C67F -62.3(14) . . . . ?
C59F C60F C64F C67F 114.2(14) . . . . ?
C61F C60F C64F C65F -175.7(11) . . . . ?
C59F C60F C64F C65F 0.8(16) . . . . ?
C62F C61F O6F C68F 78.8(14) . . . . ?
C60F C61F O6F C68F -103.0(12) . . . . ?
C63F C62F C69F C70F 83.3(14) . . . . ?
C61F C62F C69F C70F -101.3(14) . . . . ?
C63F C62F C69F C71F -151.6(12) . . . . ?
C61F C62F C69F C71F 23.8(17) . . . . ?
C63F C62F C69F C72F -35.9(14) . . . . ?
C61F C62F C69F C72F 139.5(12) . . . . ?
C78 C73 C74 C75 -0.5(7) . . . . ?
C73 C74 C75 C76 -0.1(8) . . . . ?
C74 C75 C76 C77 0.4(9) . . . . ?
C75 C76 C77 C78 -0.1(8) . . . . ?
C74 C73 C78 C77 0.8(6) . . . . ?
C76 C77 C78 C73 -0.5(6) . . . . ?
C81 C79 C80 C81 -1.0(6) 2_657 . . . ?
C79 C80 C81 C79 1.0(6) . . . 2_657 ?
C84 C82 C83 C84 -1.8(6) 2_667 . . . ?
C82 C83 C84 C82 1.8(6) . . . 2_667 ?
