# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C14TTO2
_audit_block_doi                 10.5517/ccdc.csd.cc270rrs
_database_code_depnum_ccdc_archive 'CCDC 2056315'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        C14TTO2
_chemical_name_common            C14TTO2
_chemical_melting_point          '653 K(decomp)'
_chemical_formula_moiety         'C48 H86 O2 S2 Si2'
_chemical_formula_sum            'C48 H86 O2 S2 Si2'
_chemical_formula_weight         815.46

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.057(16)
_cell_length_b                   10.526(5)
_cell_length_c                   18.076(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.752(5)
_cell_angle_gamma                90
_cell_volume                     4923(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7009
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_process_details   d*Trek
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            25400
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5660
_reflns_number_gt                5271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker CrystalClear'
_computing_data_reduction        'Bruker CrystalClear'
_computing_structure_solution    'SIR-2011 (IUCr, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+7.2113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5660
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33680(2) 0.04069(4) 0.63637(3) 0.01994(12) Uani 1 1 d . . . . .
S1 S 0.44979(4) 0.08100(12) 0.63509(6) 0.0201(2) Uani 0.5 1 d . . P . .
S2 S 0.44874(4) 0.01477(15) 0.63297(6) 0.0293(2) Uani 0.5 1 d . . P . .
O1 O 0.44087(10) -0.0124(3) 0.57342(15) 0.0352(6) Uani 0.5 1 d . . P . .
O2 O 0.44614(10) 0.2132(3) 0.61181(15) 0.0313(6) Uani 0.5 1 d . . P . .
C1 C 0.40943(6) 0.04452(16) 0.68763(10) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.43968(6) 0.0444(2) 0.76640(11) 0.0328(4) Uani 1 1 d . . . . .
H2 H 0.426387 0.044720 0.807415 0.039 Uiso 1 1 calc R U . . .
C3 C 0.49410(6) 0.04370(18) 0.78249(10) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.31750(7) 0.17563(19) 0.56278(11) 0.0295(4) Uani 1 1 d . . . . .
H4A H 0.280327 0.193252 0.548460 0.035 Uiso 1 1 calc R U . . .
H4B H 0.336891 0.252247 0.589869 0.035 Uiso 1 1 calc R U . . .
C5 C 0.32632(7) 0.15548(18) 0.48491(10) 0.0278(4) Uani 1 1 d . . . . .
H5A H 0.359764 0.111509 0.497711 0.033 Uiso 1 1 calc R U . . .
H5B H 0.298742 0.099617 0.448788 0.033 Uiso 1 1 calc R U . . .
C6 C 0.32666(6) 0.27883(18) 0.44119(10) 0.0264(4) Uani 1 1 d . . . . .
H6A H 0.352250 0.337227 0.478952 0.032 Uiso 1 1 calc R U . . .
H6B H 0.292246 0.319240 0.424851 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33955(6) 0.26268(18) 0.36673(10) 0.0272(4) Uani 1 1 d . . . . .
H7A H 0.336080 0.346190 0.339950 0.033 Uiso 1 1 calc R U . . .
H7B H 0.313819 0.204693 0.328865 0.033 Uiso 1 1 calc R U . . .
C8 C 0.39379(6) 0.21038(18) 0.38369(10) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.397387 0.126883 0.410523 0.031 Uiso 1 1 calc R U . . .
H8B H 0.397468 0.196512 0.331987 0.031 Uiso 1 1 calc R U . . .
C9 C 0.43732(6) 0.29699(18) 0.43594(11) 0.0284(4) Uani 1 1 d . . . . .
H9A H 0.432908 0.313736 0.486807 0.034 Uiso 1 1 calc R U . . .
H9B H 0.434679 0.379281 0.408104 0.034 Uiso 1 1 calc R U . . .
C10 C 0.49116(6) 0.24141(17) 0.45522(11) 0.0268(4) Uani 1 1 d . . . . .
H10A H 0.493662 0.158204 0.481999 0.032 Uiso 1 1 calc R U . . .
H10B H 0.496053 0.226793 0.404509 0.032 Uiso 1 1 calc R U . . .
C11 C 0.53413(6) 0.32804(18) 0.50921(11) 0.0275(4) Uani 1 1 d . . . . .
H11A H 0.527233 0.348767 0.557568 0.033 Uiso 1 1 calc R U . . .
H11B H 0.533184 0.408504 0.480318 0.033 Uiso 1 1 calc R U . . .
C12 C 0.58835(6) 0.27116(17) 0.53568(10) 0.0253(3) Uani 1 1 d . . . . .
H12A H 0.589788 0.191291 0.565391 0.030 Uiso 1 1 calc R U . . .
H12B H 0.595576 0.250210 0.487638 0.030 Uiso 1 1 calc R U . . .
C13 C 0.62978(7) 0.36211(17) 0.58897(10) 0.0262(4) Uani 1 1 d . . . . .
H13A H 0.621379 0.384988 0.635669 0.031 Uiso 1 1 calc R U . . .
H13B H 0.628304 0.441007 0.558347 0.031 Uiso 1 1 calc R U . . .
C14 C 0.68527(7) 0.31086(18) 0.61999(11) 0.0284(4) Uani 1 1 d . . . . .
H14A H 0.695350 0.299089 0.573659 0.034 Uiso 1 1 calc R U . . .
H14B H 0.708554 0.375784 0.655406 0.034 Uiso 1 1 calc R U . . .
C15 C 0.69393(6) 0.18606(17) 0.66599(10) 0.0245(3) Uani 1 1 d . . . . .
H15A H 0.730751 0.161970 0.683149 0.029 Uiso 1 1 calc R U . . .
H15B H 0.673092 0.119126 0.629168 0.029 Uiso 1 1 calc R U . . .
C16 C 0.68007(6) 0.18914(16) 0.73987(10) 0.0233(3) Uani 1 1 d . . . . .
H16A H 0.643338 0.213718 0.723327 0.028 Uiso 1 1 calc R U . . .
H16B H 0.701366 0.254401 0.777684 0.028 Uiso 1 1 calc R U . . .
C17 C 0.31115(6) 0.06007(16) 0.71715(10) 0.0221(3) Uani 1 1 d . . . . .
H17A H 0.273477 0.043707 0.693314 0.026 Uiso 1 1 calc R U . . .
H17B H 0.326960 -0.006421 0.758073 0.026 Uiso 1 1 calc R U . . .
C18 C 0.31787(6) -0.11881(17) 0.58754(9) 0.0248(3) Uani 1 1 d . . . . .
H18A H 0.279753 -0.122269 0.560286 0.030 Uiso 1 1 calc R U . . .
H18B H 0.332482 -0.128259 0.545995 0.030 Uiso 1 1 calc R U . . .
C19 C 0.33601(7) -0.23062(17) 0.64605(10) 0.0266(4) Uani 1 1 d . . . . .
H19A H 0.374143 -0.227282 0.673089 0.032 Uiso 1 1 calc R U . . .
H19B H 0.321567 -0.220774 0.687765 0.032 Uiso 1 1 calc R U . . .
C20 C 0.32050(7) -0.36071(18) 0.60680(11) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.335365 -0.370901 0.565608 0.036 Uiso 1 1 calc R U . . .
H20B H 0.282407 -0.363437 0.579053 0.036 Uiso 1 1 calc R U . . .
C21 C 0.33782(9) -0.4729(2) 0.66503(13) 0.0403(5) Uani 1 1 d . . . . .
H21A H 0.319313 -0.468185 0.701773 0.048 Uiso 1 1 calc R U . . .
H21B H 0.326848 -0.552394 0.633709 0.048 Uiso 1 1 calc R U . . .
C22 C 0.39506(10) -0.4820(3) 0.71513(15) 0.0526(6) Uani 1 1 d . . . . .
H22A H 0.401556 -0.559435 0.748688 0.063 Uiso 1 1 calc R U . . .
H22B H 0.405441 -0.407932 0.751664 0.063 Uiso 1 1 calc R U . . .
C23 C 0.42857(11) -0.4863(4) 0.66693(16) 0.0708(9) Uani 1 1 d . . . . .
H23A H 0.413515 -0.429992 0.619699 0.085 Uiso 1 1 calc R U . A 1
H23B H 0.428642 -0.573975 0.647086 0.085 Uiso 1 1 calc R U . A 1
C24 C 0.4904(2) -0.4408(5) 0.7208(3) 0.0514(12) Uani 0.5 1 d . . P B 1
H24A H 0.509112 -0.429799 0.684692 0.062 Uiso 0.5 1 calc R U P B 1
H24B H 0.490661 -0.358634 0.747567 0.062 Uiso 0.5 1 calc R U P B 1
C124 C 0.51678(19) -0.5420(5) 0.7831(3) 0.0489(11) Uani 0.5 1 d . . P B 1
H12C H 0.519637 -0.622784 0.757097 0.059 Uiso 0.5 1 calc R U P B 1
H12D H 0.497321 -0.557616 0.817723 0.059 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C17 1.8721(18) . ?
Si1 C18 1.876(2) . ?
Si1 C4 1.8769(19) . ?
Si1 C1 1.8848(19) . ?
S1 O1 1.434(3) . ?
S1 O2 1.446(3) . ?
S1 C3 1.743(2) 2_656 ?
S1 C1 1.778(2) . ?
S2 C3 1.762(2) 2_656 ?
S2 C1 1.770(2) . ?
C1 C2 1.346(2) . ?
C2 C3 1.440(2) . ?
C2 H2 0.9500 . ?
C3 C3 1.338(3) 2_656 ?
C4 C5 1.535(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.537(2) 2_656 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.697(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C124 1.519(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?

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
C17 Si1 C18 109.89(8) . . ?
C17 Si1 C4 112.19(8) . . ?
C18 Si1 C4 113.10(9) . . ?
C17 Si1 C1 106.44(8) . . ?
C18 Si1 C1 107.82(7) . . ?
C4 Si1 C1 107.04(8) . . ?
O1 S1 O2 117.52(18) . . ?
O1 S1 C3 109.79(14) . 2_656 ?
O2 S1 C3 113.86(14) . 2_656 ?
O1 S1 C1 108.15(15) . . ?
O2 S1 C1 112.03(13) . . ?
C3 S1 C1 92.64(10) 2_656 . ?
C3 S2 C1 92.28(10) 2_656 . ?
C2 C1 S2 108.43(13) . . ?
C2 C1 S1 107.09(13) . . ?
S2 C1 S1 22.69(5) . . ?
C2 C1 Si1 129.74(13) . . ?
S2 C1 Si1 120.69(10) . . ?
S1 C1 Si1 122.19(10) . . ?
C1 C2 C3 113.52(16) . . ?
C1 C2 H2 123.2 . . ?
C3 C2 H2 123.2 . . ?
C3 C3 C2 115.20(19) 2_656 . ?
C3 C3 S1 107.58(17) 2_656 2_656 ?
C2 C3 S1 135.10(15) . 2_656 ?
C3 C3 S2 108.07(17) 2_656 2_656 ?
C2 C3 S2 135.61(14) . 2_656 ?
S1 C3 S2 22.97(5) 2_656 2_656 ?
C5 C4 Si1 116.14(13) . . ?
C5 C4 H4A 108.3 . . ?
Si1 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
Si1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 113.20(16) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 114.36(15) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 114.66(14) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 113.87(15) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 113.38(15) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 112.57(15) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 114.25(15) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.00(15) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 115.32(15) . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 115.33(14) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 114.69(14) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 112.18(14) . 2_656 ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 2_656 . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 2_656 . ?
H16A C16 H16B 107.9 . . ?
C16 C17 Si1 117.11(11) 2_656 . ?
C16 C17 H17A 108.0 2_656 . ?
Si1 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 2_656 . ?
Si1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 Si1 113.88(12) . . ?
C19 C18 H18A 108.8 . . ?
Si1 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
Si1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 114.18(14) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 114.53(16) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 116.23(19) . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 114.3(2) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 112.8(3) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C124 C24 C23 108.9(4) . . ?
C124 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C124 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C124 C23 104.7(4) . 2_656 ?
C24 C124 H12C 110.8 . . ?
C23 C124 H12C 110.8 2_656 . ?
C24 C124 H12D 110.8 . . ?
C23 C124 H12D 110.8 2_656 . ?
H12C C124 H12D 108.9 . . ?

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
C3 S2 C1 C2 -14.04(17) 2_656 . . . ?
C3 S2 C1 S1 76.30(14) 2_656 . . . ?
C3 S2 C1 Si1 177.04(11) 2_656 . . . ?
O1 S1 C1 C2 129.61(18) . . . . ?
O2 S1 C1 C2 -99.31(18) . . . . ?
C3 S1 C1 C2 17.79(16) 2_656 . . . ?
O1 S1 C1 S2 32.59(16) . . . . ?
O2 S1 C1 S2 163.7(2) . . . . ?
C3 S1 C1 S2 -79.23(14) 2_656 . . . ?
O1 S1 C1 Si1 -60.73(17) . . . . ?
O2 S1 C1 Si1 70.35(17) . . . . ?
C3 S1 C1 Si1 -172.55(11) 2_656 . . . ?
C17 Si1 C1 C2 8.0(2) . . . . ?
C18 Si1 C1 C2 -109.89(19) . . . . ?
C4 Si1 C1 C2 128.14(19) . . . . ?
C17 Si1 C1 S2 174.27(11) . . . . ?
C18 Si1 C1 S2 56.39(13) . . . . ?
C4 Si1 C1 S2 -65.58(14) . . . . ?
C17 Si1 C1 S1 -159.12(11) . . . . ?
C18 Si1 C1 S1 83.00(13) . . . . ?
C4 Si1 C1 S1 -38.97(14) . . . . ?
S2 C1 C2 C3 10.5(2) . . . . ?
S1 C1 C2 C3 -13.3(2) . . . . ?
Si1 C1 C2 C3 178.07(14) . . . . ?
C1 C2 C3 C3 0.2(2) . . . 2_656 ?
C1 C2 C3 S1 161.14(18) . . . 2_656 ?
C1 C2 C3 S2 -165.94(18) . . . 2_656 ?
C17 Si1 C4 C5 -167.25(12) . . . . ?
C18 Si1 C4 C5 -42.25(16) . . . . ?
C1 Si1 C4 C5 76.35(15) . . . . ?
Si1 C4 C5 C6 -161.39(13) . . . . ?
C4 C5 C6 C7 175.50(14) . . . . ?
C5 C6 C7 C8 -62.9(2) . . . . ?
C6 C7 C8 C9 -63.2(2) . . . . ?
C7 C8 C9 C10 177.67(15) . . . . ?
C8 C9 C10 C11 -178.61(15) . . . . ?
C9 C10 C11 C12 175.15(15) . . . . ?
C10 C11 C12 C13 179.58(14) . . . . ?
C11 C12 C13 C14 178.48(14) . . . . ?
C12 C13 C14 C15 -55.9(2) . . . . ?
C13 C14 C15 C16 -58.3(2) . . . . ?
C14 C15 C16 C17 179.12(13) . . . 2_656 ?
C18 Si1 C17 C16 -176.09(12) . . . 2_656 ?
C4 Si1 C17 C16 -49.35(15) . . . 2_656 ?
C1 Si1 C17 C16 67.41(13) . . . 2_656 ?
C17 Si1 C18 C19 -57.09(14) . . . . ?
C4 Si1 C18 C19 176.68(12) . . . . ?
C1 Si1 C18 C19 58.53(14) . . . . ?
Si1 C18 C19 C20 179.69(12) . . . . ?
C18 C19 C20 C21 -179.18(16) . . . . ?
C19 C20 C21 C22 -56.4(2) . . . . ?
C20 C21 C22 C23 -56.4(3) . . . . ?
C21 C22 C23 C24 158.2(3) . . . . ?
C22 C23 C24 C124 70.0(4) . . . . ?
C23 C24 C124 C23 -175.8(3) . . . 2_656 ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF:methanol=4:1 mixture'
_chemical_compound_source        no
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C22TTO2
_audit_block_doi                 10.5517/ccdc.csd.cc27sgdx
_database_code_depnum_ccdc_archive 'CCDC 2079089'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C22TTO2
_chemical_name_common            C22TTO2
_chemical_melting_point          377
_chemical_formula_moiety         ' 2(C72 H134 O2 S2 Si2), 3(C7 H8)'
_chemical_formula_sum            'C165 H292 O4 S4 Si4'
_chemical_formula_weight         2580.57

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8902(6)
_cell_length_b                   16.5950(7)
_cell_length_c                   19.6033(8)
_cell_angle_alpha                102.529(2)
_cell_angle_beta                 99.392(2)
_cell_angle_gamma                115.908(2)
_cell_volume                     4065.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      77.61

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.181
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'shield tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            35974
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.120
_diffrn_reflns_theta_max         77.490
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             16117
_reflns_number_gt                13478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1507P)²+5.4374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16117
_refine_ls_number_parameters     968
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2839
_refine_ls_wR_factor_gt          0.2724
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.06120(7) 0.83609(8) 0.22539(5) 0.0588(3) Uani 1 1 d . . . . .
Si2 Si 0.65483(6) 0.81389(6) 0.48566(4) 0.0384(2) Uani 1 1 d . . . . .
S1 S 1.01358(6) 0.89616(8) 0.37497(5) 0.0676(3) Uani 1 1 d . . . . .
S2 S 0.69534(6) 0.74826(6) 0.33327(4) 0.0429(2) Uani 1 1 d . . . . .
O1 O 1.0569(3) 0.9938(2) 0.3804(2) 0.1086(16) Uani 1 1 d . . . . .
O2 O 1.0772(2) 0.8710(3) 0.41811(16) 0.1063(15) Uani 1 1 d . . . . .
C1 C 0.9671(3) 0.8267(2) 0.28102(16) 0.0473(8) Uani 1 1 d . . . . .
C2 C 0.8618(2) 0.7750(2) 0.26200(16) 0.0416(7) Uani 1 1 d . . . . .
H2 H 0.8200 0.7322 0.2143 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8180(2) 0.7917(2) 0.32288(15) 0.0375(6) Uani 1 1 d . . . . .
C4 C 0.8895(2) 0.8537(2) 0.38768(17) 0.0449(7) Uani 1 1 d . . . . .
C5 C 0.8492(3) 0.8671(2) 0.44692(17) 0.0466(7) Uani 1 1 d . . . . .
H5 H 0.8909 0.9072 0.4954 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7417(2) 0.8147(2) 0.42561(15) 0.0369(6) Uani 1 1 d . . . . .
C7 C 0.9878(2) 0.7329(3) 0.13905(17) 0.0490(8) Uani 1 1 d . . . . .
H7A H 0.9451 0.6755 0.1509 0.059 Uiso 1 1 calc R U . . .
H7B H 0.9397 0.7446 0.1067 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0607(3) 0.7149(3) 0.09800(19) 0.0616(11) Uani 1 1 d . . . . .
H8A H 1.1203 0.7766 0.1031 0.074 Uiso 1 1 calc R U . . .
H8B H 1.0890 0.6803 0.1214 0.074 Uiso 1 1 calc R U . . .
C9 C 1.0074(3) 0.6582(3) 0.01649(18) 0.0587(10) Uani 1 1 d . . . . .
H9A H 0.9836 0.6950 -0.0075 0.070 Uiso 1 1 calc R U . . .
H9B H 1.0596 0.6506 -0.0057 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9149(3) 0.5610(3) 0.00083(17) 0.0506(8) Uani 1 1 d . . . . .
H10A H 0.8611 0.5684 0.0209 0.061 Uiso 1 1 calc R U . . .
H10B H 0.9379 0.5248 0.0262 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8662(3) 0.5047(3) -0.08078(17) 0.0505(8) Uani 1 1 d . . . . .
H11A H 0.8497 0.5437 -0.1067 0.061 Uiso 1 1 calc R U . . .
H11B H 0.9182 0.4922 -0.0997 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7682(3) 0.4117(3) -0.09804(19) 0.0600(10) Uani 1 1 d . . . . .
H12A H 0.7172 0.4238 -0.0775 0.072 Uiso 1 1 calc R U . . .
H12B H 0.7852 0.3716 -0.0737 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7172(3) 0.3568(3) -0.1804(2) 0.0638(11) Uani 1 1 d . . . . .
H13A H 0.6959 0.3951 -0.2044 0.077 Uiso 1 1 calc R U . A 1
H13B H 0.7696 0.3482 -0.2017 0.077 Uiso 1 1 calc R U . A 1
C14 C 0.6213(4) 0.2592(4) -0.1974(3) 0.0663(19) Uani 0.802(11) 1 d . U P B 1
H14A H 0.5960 0.2251 -0.2506 0.080 Uiso 0.802(11) 1 calc R U P B 1
H14B H 0.6410 0.2213 -0.1719 0.080 Uiso 0.802(11) 1 calc R U P B 1
C15 C 0.5344(4) 0.2709(4) -0.1723(3) 0.0610(17) Uani 0.802(11) 1 d . U P B 1
H15A H 0.5201 0.3142 -0.1940 0.073 Uiso 0.802(11) 1 calc R U P B 1
H15B H 0.5579 0.2998 -0.1185 0.073 Uiso 0.802(11) 1 calc R U P B 1
C114 C 0.5908(12) 0.2975(12) -0.2068(8) 0.039(5) Uani 0.198(11) 1 d . U P B 2
H11C H 0.5618 0.3395 -0.1909 0.047 Uiso 0.198(11) 1 calc R U P B 2
H11D H 0.5644 0.2697 -0.2608 0.047 Uiso 0.198(11) 1 calc R U P B 2
C115 C 0.5605(13) 0.2231(12) -0.1733(8) 0.042(5) Uani 0.198(11) 1 d . U P B 2
H11E H 0.5923 0.2498 -0.1196 0.051 Uiso 0.198(11) 1 calc R U P B 2
H11F H 0.5815 0.1762 -0.1935 0.051 Uiso 0.198(11) 1 calc R U P B 2
C16 C 0.4329(3) 0.1750(4) -0.1949(2) 0.0773(13) Uani 1 1 d . . . . .
H16A H 0.4080 0.1451 -0.2487 0.093 Uiso 1 1 calc R U . B 1
H16B H 0.4453 0.1315 -0.1724 0.093 Uiso 1 1 calc R U . B 1
C17 C 0.3532(3) 0.1955(3) -0.1684(2) 0.0668(11) Uani 1 1 d . . . . .
H17A H 0.2828 0.1411 -0.1957 0.080 Uiso 1 1 calc R U . . .
H17B H 0.3566 0.2516 -0.1803 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3663(3) 0.2140(3) -0.08641(19) 0.0603(9) Uani 1 1 d . . . . .
H18A H 0.3566 0.1562 -0.0747 0.072 Uiso 1 1 calc R U . . .
H18B H 0.4382 0.2654 -0.0586 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2895(3) 0.2417(3) -0.06275(19) 0.0588(9) Uani 1 1 d . . . . .
H19A H 0.2178 0.1902 -0.0910 0.071 Uiso 1 1 calc R U . . .
H19B H 0.2992 0.2991 -0.0751 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2992(3) 0.2613(3) 0.01905(18) 0.0537(8) Uani 1 1 d . . . . .
H20A H 0.2900 0.2042 0.0319 0.064 Uiso 1 1 calc R U . . .
H20B H 0.3702 0.3137 0.0476 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2194(3) 0.2874(3) 0.03985(19) 0.0562(9) Uani 1 1 d . . . . .
H21A H 0.1487 0.2346 0.0112 0.067 Uiso 1 1 calc R U . . .
H21B H 0.2282 0.3437 0.0259 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2266(3) 0.3088(3) 0.12099(18) 0.0529(8) Uani 1 1 d . . . . .
H22A H 0.2233 0.2545 0.1358 0.064 Uiso 1 1 calc R U . . .
H22B H 0.1651 0.3146 0.1280 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3255(3) 0.3989(2) 0.17132(17) 0.0469(7) Uani 1 1 d . . . . .
H23A H 0.3871 0.3909 0.1685 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3327 0.4526 0.1541 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3241(3) 0.4220(2) 0.25049(17) 0.0443(7) Uani 1 1 d . . . . .
H24A H 0.2639 0.4323 0.2531 0.053 Uiso 1 1 calc R U . . .
H24B H 0.3130 0.3665 0.2664 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4227(2) 0.5085(2) 0.30368(17) 0.0430(7) Uani 1 1 d . . . . .
H25A H 0.4308 0.5652 0.2907 0.052 Uiso 1 1 calc R U . . .
H25B H 0.4838 0.5008 0.2987 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4215(2) 0.5245(2) 0.38339(17) 0.0458(7) Uani 1 1 d . . . . .
H26A H 0.3595 0.5308 0.3880 0.055 Uiso 1 1 calc R U . . .
H26B H 0.4145 0.4681 0.3965 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5192(3) 0.6123(2) 0.43774(18) 0.0475(7) Uani 1 1 d . . . . .
H27A H 0.5220 0.6080 0.4876 0.057 Uiso 1 1 calc R U . . .
H27B H 0.5816 0.6123 0.4265 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5240(2) 0.7057(2) 0.43727(18) 0.0454(7) Uani 1 1 d . . . . .
H28A H 0.4721 0.7125 0.4602 0.054 Uiso 1 1 calc R U . . .
H28B H 0.5033 0.7030 0.3858 0.054 Uiso 1 1 calc R U . . .
C29 C 1.1743(3) 0.8370(4) 0.2798(2) 0.0743(14) Uani 1 1 d . . . . .
H29A H 1.2241 0.8427 0.2509 0.089 Uiso 1 1 calc R U . . .
H29B H 1.2098 0.8939 0.3240 0.089 Uiso 1 1 calc R U . . .
C30 C 1.1487(4) 0.7519(4) 0.3029(2) 0.0815(16) Uani 1 1 d . . . . .
H30A H 1.1189 0.6951 0.2592 0.098 Uiso 1 1 calc R U . . .
H30B H 1.0955 0.7432 0.3292 0.098 Uiso 1 1 calc R U . . .
C31 C 1.2467(4) 0.7624(5) 0.3528(3) 0.0898(17) Uani 1 1 d . . . . .
H31A H 1.2975 0.7660 0.3251 0.108 Uiso 1 1 calc R U . . .
H31B H 1.2796 0.8220 0.3944 0.108 Uiso 1 1 calc R U . . .
C32 C 1.2209(4) 0.6815(5) 0.3811(3) 0.098(2) Uani 1 1 d D . . . .
H32A H 1.2862 0.6806 0.3998 0.117 Uiso 1 1 calc R U . C 3
H32B H 1.1747 0.6221 0.3397 0.117 Uiso 1 1 calc R U . C 3
C33 C 1.1684(4) 0.6813(4) 0.4407(3) 0.0873(15) Uani 1 1 d . . . . .
H33A H 1.2204 0.7342 0.4849 0.105 Uiso 1 1 calc R U . D 2
H33B H 1.1121 0.6961 0.4255 0.105 Uiso 1 1 calc R U . D 2
C34 C 1.1220(5) 0.5948(4) 0.4625(3) 0.0610(17) Uani 0.718(9) 1 d . U P E 2
H34A H 1.0700 0.5399 0.4194 0.073 Uiso 0.718(9) 1 calc R U P E 2
H34B H 1.0860 0.6039 0.4993 0.073 Uiso 0.718(9) 1 calc R U P E 2
C35 C 1.2076(7) 0.5761(6) 0.4942(3) 0.070(2) Uani 0.718(9) 1 d . U P E 2
H35A H 1.2359 0.5578 0.4548 0.084 Uiso 0.718(9) 1 calc R U P E 2
H35B H 1.2650 0.6353 0.5314 0.084 Uiso 0.718(9) 1 calc R U P E 2
C36 C 1.1731(7) 0.5023(5) 0.5276(4) 0.075(2) Uani 0.718(9) 1 d . U P E 2
H36A H 1.1189 0.4420 0.4898 0.090 Uiso 0.718(9) 1 calc R U P E 2
H36B H 1.1409 0.5186 0.5649 0.090 Uiso 0.718(9) 1 calc R U P E 2
C37 C 1.2705(12) 0.4870(11) 0.5671(6) 0.130(5) Uani 0.718(9) 1 d . U P E 2
H37A H 1.3100 0.4767 0.5333 0.156 Uiso 0.718(9) 1 calc R U P E 2
H37B H 1.3191 0.5402 0.6123 0.156 Uiso 0.718(9) 1 calc R U P E 2
C134 C 1.2071(14) 0.6156(12) 0.4578(9) 0.072(5) Uani 0.282(9) 1 d D U P E 3
H13C H 1.2741 0.6574 0.4970 0.086 Uiso 0.282(9) 1 calc R U P E 3
H13D H 1.2258 0.5937 0.4139 0.086 Uiso 0.282(9) 1 calc R U P E 3
C135 C 1.1495(9) 0.5211(10) 0.4818(6) 0.045(3) Uani 0.282(9) 1 d . U P E 3
H13E H 1.0842 0.5117 0.4935 0.054 Uiso 0.282(9) 1 calc R U P E 3
H13F H 1.1392 0.4623 0.4474 0.054 Uiso 0.282(9) 1 calc R U P E 3
C136 C 1.2477(9) 0.5687(9) 0.5507(6) 0.046(3) Uani 0.282(9) 1 d D U P E 3
H13G H 1.3136 0.6089 0.5414 0.056 Uiso 0.282(9) 1 calc R U P E 3
H13H H 1.2393 0.6040 0.5946 0.056 Uiso 0.282(9) 1 calc R U P E 3
C137 C 1.2346(13) 0.4724(11) 0.5524(11) 0.054(4) Uani 0.282(9) 1 d D U P E 3
H13I H 1.1959 0.4350 0.5003 0.065 Uiso 0.282(9) 1 calc R U P E 3
H13J H 1.3070 0.4855 0.5559 0.065 Uiso 0.282(9) 1 calc R U P E 3
C38 C 1.2015(6) 0.3945(5) 0.5835(3) 0.1022(19) Uani 1 1 d D . . . .
H38A H 1.1489 0.3469 0.5371 0.123 Uiso 1 1 calc R U . E 2
H38B H 1.2468 0.3690 0.6005 0.123 Uiso 1 1 calc R U . E 2
C39 C 1.1463(6) 0.4045(5) 0.6381(3) 0.109(2) Uani 1 1 d . . . . .
H39A H 1.1024 0.3414 0.6418 0.131 Uiso 1 1 calc R U . . .
H39B H 1.0995 0.4286 0.6213 0.131 Uiso 1 1 calc R U . . .
C40 C 1.2224(6) 0.4728(5) 0.7149(3) 0.102(2) Uani 1 1 d . . . . .
H40A H 1.2664 0.4470 0.7335 0.122 Uiso 1 1 calc R U . . .
H40B H 1.2689 0.5352 0.7113 0.122 Uiso 1 1 calc R U . . .
C41 C 1.1609(4) 0.4848(4) 0.7681(2) 0.0752(13) Uani 1 1 d . . . . .
H41A H 1.2051 0.5064 0.8190 0.090 Uiso 1 1 calc R U . . .
H41B H 1.0987 0.4230 0.7594 0.090 Uiso 1 1 calc R U . . .
C42 C 1.1257(4) 0.5586(3) 0.7581(2) 0.0661(11) Uani 1 1 d . . . . .
H42A H 1.1884 0.6195 0.7657 0.079 Uiso 1 1 calc R U . . .
H42B H 1.0815 0.5362 0.7071 0.079 Uiso 1 1 calc R U . . .
C43 C 1.0665(4) 0.5754(3) 0.8085(2) 0.0655(11) Uani 1 1 d . . . . .
H43A H 1.1085 0.5928 0.8593 0.079 Uiso 1 1 calc R U . . .
H43B H 1.0011 0.5155 0.7982 0.079 Uiso 1 1 calc R U . . .
C44 C 1.0384(3) 0.6542(3) 0.8029(2) 0.0547(8) Uani 1 1 d . . . . .
H44A H 1.0032 0.6627 0.8403 0.066 Uiso 1 1 calc R U . . .
H44B H 1.1042 0.7144 0.8149 0.066 Uiso 1 1 calc R U . . .
C45 C 0.9690(3) 0.6363(2) 0.72921(19) 0.0512(8) Uani 1 1 d . . . . .
H45A H 0.9036 0.5755 0.7164 0.061 Uiso 1 1 calc R U . . .
H45B H 1.0048 0.6296 0.6917 0.061 Uiso 1 1 calc R U . . .
C46 C 0.9412(3) 0.7141(2) 0.72662(18) 0.0479(7) Uani 1 1 d . . . . .
H46A H 0.9062 0.7211 0.7645 0.058 Uiso 1 1 calc R U . . .
H46B H 1.0067 0.7748 0.7391 0.058 Uiso 1 1 calc R U . . .
C47 C 0.8711(3) 0.6967(2) 0.65348(17) 0.0477(7) Uani 1 1 d . . . . .
H47A H 0.9097 0.6975 0.6168 0.057 Uiso 1 1 calc R U . . .
H47B H 0.8098 0.6325 0.6381 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8327(3) 0.7672(2) 0.65278(17) 0.0481(7) Uani 1 1 d . . . . .
H48A H 0.8938 0.8315 0.6685 0.058 Uiso 1 1 calc R U . . .
H48B H 0.7929 0.7658 0.6888 0.058 Uiso 1 1 calc R U . . .
C49 C 0.7638(3) 0.7484(2) 0.57855(17) 0.0489(8) Uani 1 1 d . . . . .
H49A H 0.7049 0.6827 0.5619 0.059 Uiso 1 1 calc R U . . .
H49B H 0.8050 0.7527 0.5432 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7197(3) 0.8153(2) 0.57682(17) 0.0469(7) Uani 1 1 d . . . . .
H50A H 0.7775 0.8807 0.6034 0.056 Uiso 1 1 calc R U . . .
H50B H 0.6682 0.8016 0.6049 0.056 Uiso 1 1 calc R U . . .
C51 C 1.1062(5) 0.9516(4) 0.2044(3) 0.0927(18) Uani 1 1 d . . . . .
H51A H 1.1439 1.0044 0.2513 0.111 Uiso 1 1 calc R U . . .
H51B H 1.1569 0.9567 0.1763 0.111 Uiso 1 1 calc R U . . .
C52 C 1.0209(5) 0.9650(4) 0.1617(3) 0.0975(17) Uani 1 1 d . . . . .
H52A H 0.9782 0.9748 0.1929 0.117 Uiso 1 1 calc R U . F 5
H52B H 0.9745 0.9082 0.1184 0.117 Uiso 1 1 calc R U . F 5
C53 C 1.0760(11) 1.0536(7) 0.1374(6) 0.115(4) Uani 0.643(10) 1 d . U P G 5
H53A H 1.1085 1.0389 0.0998 0.138 Uiso 0.643(10) 1 calc R U P G 5
H53B H 1.1321 1.1067 0.1799 0.138 Uiso 0.643(10) 1 calc R U P G 5
C54 C 0.9971(12) 1.0848(8) 0.1055(9) 0.148(5) Uani 0.643(10) 1 d . U P G 5
H54A H 0.9827 1.1171 0.1476 0.178 Uiso 0.643(10) 1 calc R U P G 5
H54B H 1.0343 1.1332 0.0834 0.178 Uiso 0.643(10) 1 calc R U P G 5
C55 C 0.9046(13) 1.0220(11) 0.0562(10) 0.155(5) Uani 0.643(10) 1 d . U P G 5
H55A H 0.8686 0.9698 0.0754 0.185 Uiso 0.643(10) 1 calc R U P G 5
H55B H 0.9173 0.9946 0.0111 0.185 Uiso 0.643(10) 1 calc R U P G 5
C56 C 0.8147(13) 1.0683(7) 0.0310(6) 0.129(4) Uani 0.643(10) 1 d . U P G 5
H56A H 0.7514 1.0065 0.0035 0.155 Uiso 0.643(10) 1 calc R U P G 5
H56B H 0.8040 1.0852 0.0795 0.155 Uiso 0.643(10) 1 calc R U P G 5
C57 C 0.782(2) 1.1269(13) 0.0009(12) 0.249(13) Uani 0.643(10) 1 d D U P G 5
H57A H 0.7829 1.1720 0.0437 0.299 Uiso 0.643(10) 1 calc R U P G 5
H57B H 0.8405 1.1651 -0.0164 0.299 Uiso 0.643(10) 1 calc R U P G 5
C58 C 0.6899(17) 1.1005(19) -0.0546(10) 0.238(13) Uani 0.643(10) 1 d D U P G 5
H58A H 0.6550 1.0343 -0.0879 0.286 Uiso 0.643(10) 1 calc R U P G 5
H58B H 0.6982 1.1456 -0.0820 0.286 Uiso 0.643(10) 1 calc R U P G 5
C153 C 1.0032(14) 1.0346(11) 0.1360(8) 0.073(4) Uani 0.357(10) 1 d D U P G 6
H15C H 1.0543 1.0599 0.1091 0.088 Uiso 0.357(10) 1 calc R U P G 6
H15D H 1.0205 1.0878 0.1797 0.088 Uiso 0.357(10) 1 calc R U P G 6
C154 C 0.9010(15) 1.0067(11) 0.0897(10) 0.082(4) Uani 0.357(10) 1 d D U P G 6
H15E H 0.8481 0.9839 0.1157 0.098 Uiso 0.357(10) 1 calc R U P G 6
H15F H 0.8815 0.9544 0.0447 0.098 Uiso 0.357(10) 1 calc R U P G 6
C155 C 0.9032(14) 1.0892(10) 0.0701(8) 0.085(4) Uani 0.357(10) 1 d D U P G 6
H15G H 0.8676 1.1158 0.0986 0.102 Uiso 0.357(10) 1 calc R U P G 6
H15H H 0.9762 1.1395 0.0803 0.102 Uiso 0.357(10) 1 calc R U P G 6
C156 C 0.8510(13) 1.0548(16) -0.0045(10) 0.117(6) Uani 0.357(10) 1 d D U P G 6
H15I H 0.8710 1.0092 -0.0291 0.140 Uiso 0.357(10) 1 calc R U P G 6
H15J H 0.8760 1.1084 -0.0240 0.140 Uiso 0.357(10) 1 calc R U P G 6
C157 C 0.7373(12) 1.0084(12) -0.0245(10) 0.099(5) Uani 0.357(10) 1 d D U P G 6
H15K H 0.7084 0.9533 -0.0694 0.119 Uiso 0.357(10) 1 calc R U P G 6
H15L H 0.7142 0.9841 0.0150 0.119 Uiso 0.357(10) 1 calc R U P G 6
C158 C 0.6949(16) 1.0675(14) -0.0368(12) 0.100(6) Uani 0.357(10) 1 d D U P G 6
H15M H 0.6410 1.0304 -0.0849 0.120 Uiso 0.357(10) 1 calc R U P G 6
H15N H 0.7519 1.1206 -0.0452 0.120 Uiso 0.357(10) 1 calc R U P G 6
C59 C 0.6452(15) 1.1149(9) 0.0092(10) 0.230(7) Uani 1 1 d D . . . .
H59A H 0.5798 1.0573 0.0035 0.276 Uiso 1 1 calc R U . G 5
H59B H 0.6962 1.1332 0.0567 0.276 Uiso 1 1 calc R U . G 5
C60 C 0.6262(8) 1.1919(10) 0.0021(7) 0.180(5) Uani 1 1 d . . . . .
H60A H 0.6883 1.2405 -0.0059 0.216 Uiso 1 1 calc R U . . .
H60B H 0.5665 1.1670 -0.0419 0.216 Uiso 1 1 calc R U . . .
C61 C 0.6051(9) 1.2354(10) 0.0615(6) 0.186(5) Uani 1 1 d D . . . .
H61A H 0.6697 1.2652 0.1027 0.223 Uiso 1 1 calc R U . . .
H61B H 0.5988 1.2882 0.0499 0.223 Uiso 1 1 calc R U . . .
C62 C 0.5223(8) 1.1928(9) 0.0909(5) 0.160(4) Uani 1 1 d D . . . .
H62A H 0.5201 1.1339 0.0958 0.192 Uiso 1 1 calc R U . . .
H62B H 0.4567 1.1736 0.0538 0.192 Uiso 1 1 calc R U . . .
C63 C 0.5197(6) 1.2467(7) 0.1638(4) 0.123(2) Uani 1 1 d . . . . .
H63A H 0.5806 1.2598 0.2026 0.148 Uiso 1 1 calc R U . . .
H63B H 0.5283 1.3086 0.1613 0.148 Uiso 1 1 calc R U . . .
C64 C 0.4255(6) 1.1999(6) 0.1860(4) 0.117(2) Uani 1 1 d . . . . .
H64A H 0.4085 1.1332 0.1778 0.140 Uiso 1 1 calc R U . . .
H64B H 0.3673 1.1989 0.1524 0.140 Uiso 1 1 calc R U . . .
C65 C 0.4267(5) 1.2398(5) 0.2628(3) 0.0917(16) Uani 1 1 d . . . . .
H65A H 0.3555 1.2048 0.2671 0.110 Uiso 1 1 calc R U . . .
H65B H 0.4439 1.3067 0.2718 0.110 Uiso 1 1 calc R U . . .
C66 C 0.5028(4) 1.2360(3) 0.3219(3) 0.0696(11) Uani 1 1 d . . . . .
H66A H 0.5004 1.2672 0.3702 0.083 Uiso 1 1 calc R U . . .
H66B H 0.5743 1.2725 0.3187 0.083 Uiso 1 1 calc R U . . .
C67 C 0.4812(3) 1.1357(3) 0.3175(2) 0.0609(9) Uani 1 1 d . . . . .
H67A H 0.4072 1.0971 0.3151 0.073 Uiso 1 1 calc R U . . .
H67B H 0.4914 1.1070 0.2716 0.073 Uiso 1 1 calc R U . . .
C68 C 0.5481(3) 1.1311(2) 0.3796(2) 0.0503(8) Uani 1 1 d . . . . .
H68A H 0.5337 1.1549 0.4250 0.060 Uiso 1 1 calc R U . . .
H68B H 0.6222 1.1737 0.3845 0.060 Uiso 1 1 calc R U . . .
C69 C 0.5326(3) 1.0325(2) 0.3722(2) 0.0519(8) Uani 1 1 d . . . . .
H69A H 0.4579 0.9890 0.3648 0.062 Uiso 1 1 calc R U . . .
H69B H 0.5507 1.0100 0.3283 0.062 Uiso 1 1 calc R U . . .
C70 C 0.5972(3) 1.0279(2) 0.43767(18) 0.0441(7) Uani 1 1 d . . . . .
H70A H 0.5759 1.0466 0.4811 0.053 Uiso 1 1 calc R U . . .
H70B H 0.6715 1.0744 0.4470 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5871(3) 0.9306(2) 0.42877(18) 0.0453(7) Uani 1 1 d . . . . .
H71A H 0.6127 0.9136 0.3874 0.054 Uiso 1 1 calc R U . . .
H71B H 0.5123 0.8834 0.4164 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6477(2) 0.9255(2) 0.49728(16) 0.0415(7) Uani 1 1 d . . . . .
H72A H 0.6148 0.9332 0.5364 0.050 Uiso 1 1 calc R U . . .
H72B H 0.7198 0.9795 0.5140 0.050 Uiso 1 1 calc R U . . .
C81 C 1.1519(4) 0.8745(4) 0.6491(3) 0.076(2) Uani 0.661(11) 1 d G U P H 7
C82 C 1.1635(6) 0.7943(5) 0.6338(4) 0.111(4) Uani 0.661(11) 1 d G U P H 7
H82 H 1.1340 0.7505 0.5856 0.133 Uiso 0.661(11) 1 calc R U P H 7
C83 C 1.2180(6) 0.7783(6) 0.6891(6) 0.133(4) Uani 0.661(11) 1 d G U P H 7
H83 H 1.2259 0.7235 0.6787 0.160 Uiso 0.661(11) 1 calc R U P H 7
C84 C 1.2611(5) 0.8424(8) 0.7597(5) 0.143(5) Uani 0.661(11) 1 d G U P H 7
H84 H 1.2984 0.8315 0.7975 0.172 Uiso 0.661(11) 1 calc R U P H 7
C85 C 1.2495(6) 0.9226(6) 0.7749(3) 0.159(5) Uani 0.661(11) 1 d G U P H 7
H85 H 1.2789 0.9664 0.8231 0.191 Uiso 0.661(11) 1 calc R U P H 7
C86 C 1.1949(6) 0.9386(4) 0.7196(4) 0.121(4) Uani 0.661(11) 1 d G U P H 7
H86 H 1.1870 0.9934 0.7301 0.145 Uiso 0.661(11) 1 calc R U P H 7
C87 C 1.0925(8) 0.8860(11) 0.5891(8) 0.130(5) Uani 0.661(11) 1 d . U P H 7
H87A H 1.0879 0.9436 0.6070 0.195 Uiso 0.661(11) 1 calc R U P H 7
H87B H 1.0221 0.8311 0.5691 0.195 Uiso 0.661(11) 1 calc R U P H 7
H87C H 1.1275 0.8912 0.5508 0.195 Uiso 0.661(11) 1 calc R U P H 7
C181 C 1.2210(10) 0.8656(12) 0.7096(7) 0.102(5) Uani 0.339(11) 1 d DG U P H 8
C182 C 1.1754(11) 0.8053(9) 0.6377(8) 0.128(9) Uani 0.339(11) 1 d G U P H 8
H182 H 1.1874 0.7534 0.6226 0.154 Uiso 0.339(11) 1 calc R U P H 8
C183 C 1.1121(10) 0.8208(10) 0.5878(6) 0.093(5) Uani 0.339(11) 1 d G U P H 8
H183 H 1.0809 0.7795 0.5386 0.112 Uiso 0.339(11) 1 calc R U P H 8
C184 C 1.0945(11) 0.8967(11) 0.6098(8) 0.20(2) Uani 0.339(11) 1 d G U P H 8
H184 H 1.0512 0.9073 0.5756 0.237 Uiso 0.339(11) 1 calc R U P H 8
C185 C 1.1401(12) 0.9571(9) 0.6817(9) 0.110(6) Uani 0.339(11) 1 d G U P H 8
H185 H 1.1280 1.0089 0.6967 0.132 Uiso 0.339(11) 1 calc R U P H 8
C186 C 1.2034(11) 0.9415(11) 0.7316(7) 0.165(12) Uani 0.339(11) 1 d G U P H 8
H186 H 1.2346 0.9828 0.7807 0.198 Uiso 0.339(11) 1 calc R U P H 8
C187 C 1.2950(14) 0.853(2) 0.7574(12) 0.117(7) Uani 0.339(11) 1 d D U P H 8
H18C H 1.3205 0.8990 0.8063 0.176 Uiso 0.339(11) 1 calc R U P H 8
H18D H 1.3540 0.8617 0.7379 0.176 Uiso 0.339(11) 1 calc R U P H 8
H18E H 1.2607 0.7885 0.7605 0.176 Uiso 0.339(11) 1 calc R U P H 8
C91 C 0.5184(5) 0.4967(5) 0.0215(3) 0.0601(17) Uani 0.5 1 d G U P . .
C92 C 0.5334(4) 0.4686(5) -0.0459(4) 0.067(2) Uani 0.5 1 d G U P . .
H92 H 0.5877 0.4536 -0.0488 0.081 Uiso 0.5 1 calc R U P . .
C93 C 0.4691(5) 0.4625(5) -0.1089(3) 0.069(2) Uani 0.5 1 d G U P . .
H93 H 0.4793 0.4433 -0.1550 0.083 Uiso 0.5 1 calc R U P . .
C94 C 0.3897(5) 0.4844(6) -0.1046(3) 0.067(3) Uani 0.5 1 d G U P . .
H94 H 0.3457 0.4802 -0.1478 0.081 Uiso 0.5 1 calc R U P . .
C95 C 0.3747(4) 0.5125(5) -0.0373(3) 0.0597(17) Uani 0.5 1 d G U P . .
H95 H 0.3204 0.5275 -0.0343 0.072 Uiso 0.5 1 calc R U P . .
C96 C 0.4390(5) 0.5186(4) 0.0258(3) 0.061(2) Uani 0.5 1 d G U P . .
H96 H 0.4288 0.5377 0.0719 0.074 Uiso 0.5 1 calc R U P . .
C97 C 0.5901(14) 0.5056(13) 0.0926(9) 0.103(5) Uani 0.5 1 d . U P . .
H97A H 0.5674 0.5253 0.1343 0.155 Uiso 0.5 1 calc R U P . .
H97B H 0.6623 0.5530 0.0995 0.155 Uiso 0.5 1 calc R U P . .
H97C H 0.5861 0.4443 0.0892 0.155 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C29 1.832(5) . ?
Si1 C7 1.870(3) . ?
Si1 C1 1.887(3) . ?
Si1 C51 1.897(6) . ?
Si2 C72 1.868(3) . ?
Si2 C28 1.876(3) . ?
Si2 C50 1.877(3) . ?
Si2 C6 1.883(3) . ?
S1 O2 1.423(4) . ?
S1 O1 1.429(4) . ?
S1 C4 1.749(3) . ?
S1 C1 1.779(3) . ?
S2 C3 1.712(3) . ?
S2 C6 1.741(3) . ?
C1 C2 1.352(4) . ?
C2 C3 1.482(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.357(4) . ?
C4 C5 1.411(4) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.542(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.506(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(7) . ?
C13 C114 1.619(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.544(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C114 C115 1.46(3) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C16 1.640(17) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C16 C17 1.507(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.530(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.486(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.535(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.482(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(7) . ?
C32 C134 2.028(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.489(9) . ?
C33 C134 1.508(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.449(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.676(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.568(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C134 C135 1.64(2) . ?
C134 H13C 0.9900 . ?
C134 H13D 0.9900 . ?
C135 C136 1.571(15) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C136 C137 1.532(15) . ?
C136 H13G 0.9900 . ?
C136 H13H 0.9900 . ?
C137 C38 1.474(14) . ?
C137 H13I 0.9900 . ?
C137 H13J 0.9900 . ?
C38 C39 1.475(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.555(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.532(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.563(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.486(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.557(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.512(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.518(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.522(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.532(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C153 1.460(15) . ?
C52 C53 1.562(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.57(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.338(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.86(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.45(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.43(3) . ?
C57 C59 2.00(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.532(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C153 C154 1.45(2) . ?
C153 H15C 0.9900 . ?
C153 H15D 0.9900 . ?
C154 C155 1.488(14) . ?
C154 H15E 0.9900 . ?
C154 H15F 0.9900 . ?
C155 C156 1.396(16) . ?
C155 H15G 0.9900 . ?
C155 H15H 0.9900 . ?
C156 C157 1.458(16) . ?
C156 H15I 0.9900 . ?
C156 H15J 0.9900 . ?
C157 C158 1.42(2) . ?
C157 H15K 0.9900 . ?
C157 H15L 0.9900 . ?
C158 C59 1.548(16) . ?
C158 H15M 0.9900 . ?
C158 H15N 0.9900 . ?
C59 C60 1.453(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.389(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.413(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.530(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.467(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.502(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.516(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.530(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.480(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.518(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.511(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.520(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.533(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.452(12) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C181 C187 1.449(16) . ?
C182 C183 1.3900 . ?
C182 H182 0.9500 . ?
C183 C184 1.3900 . ?
C183 H183 0.9500 . ?
C184 C185 1.3900 . ?
C184 H184 0.9500 . ?
C185 C186 1.3900 . ?
C185 H185 0.9500 . ?
C186 H186 0.9500 . ?
C187 H18C 0.9800 . ?
C187 H18D 0.9800 . ?
C187 H18E 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.546(15) . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

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
C29 Si1 C7 113.16(19) . . ?
C29 Si1 C1 108.54(18) . . ?
C7 Si1 C1 106.74(14) . . ?
C29 Si1 C51 109.1(3) . . ?
C7 Si1 C51 110.5(2) . . ?
C1 Si1 C51 108.7(2) . . ?
C72 Si2 C28 112.05(15) . . ?
C72 Si2 C50 109.23(15) . . ?
C28 Si2 C50 113.83(15) . . ?
C72 Si2 C6 106.89(13) . . ?
C28 Si2 C6 106.94(13) . . ?
C50 Si2 C6 107.53(14) . . ?
O2 S1 O1 117.0(3) . . ?
O2 S1 C4 111.7(2) . . ?
O1 S1 C4 110.2(2) . . ?
O2 S1 C1 112.22(19) . . ?
O1 S1 C1 108.7(2) . . ?
C4 S1 C1 94.74(15) . . ?
C3 S2 C6 93.11(13) . . ?
C2 C1 S1 108.5(2) . . ?
C2 C1 Si1 131.1(2) . . ?
S1 C1 Si1 120.40(18) . . ?
C1 C2 C3 113.4(3) . . ?
C1 C2 H2 123.3 . . ?
C3 C2 H2 123.3 . . ?
C4 C3 C2 115.2(3) . . ?
C4 C3 S2 109.5(2) . . ?
C2 C3 S2 135.3(2) . . ?
C3 C4 C5 115.8(3) . . ?
C3 C4 S1 108.2(2) . . ?
C5 C4 S1 136.0(2) . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 H5 124.3 . . ?
C4 C5 H5 124.3 . . ?
C5 C6 S2 110.1(2) . . ?
C5 C6 Si2 126.1(2) . . ?
S2 C6 Si2 123.82(16) . . ?
C8 C7 Si1 112.6(2) . . ?
C8 C7 H7A 109.1 . . ?
Si1 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
Si1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 114.0(3) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 114.3(3) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 113.0(3) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 113.9(3) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.7(3) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 113.4(4) . . ?
C12 C13 C114 115.6(6) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 110.1(5) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 111.8(4) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C115 C114 C13 106.8(12) . . ?
C115 C114 H11C 110.4 . . ?
C13 C114 H11C 110.4 . . ?
C115 C114 H11D 110.4 . . ?
C13 C114 H11D 110.4 . . ?
H11C C114 H11D 108.6 . . ?
C114 C115 C16 103.5(12) . . ?
C114 C115 H11E 111.1 . . ?
C16 C115 H11E 111.1 . . ?
C114 C115 H11F 111.1 . . ?
C16 C115 H11F 111.1 . . ?
H11E C115 H11F 109.0 . . ?
C17 C16 C15 106.9(4) . . ?
C17 C16 C115 137.8(6) . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 115.1(4) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 112.2(4) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 114.4(3) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 112.4(3) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 114.5(3) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 114.5(3) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 112.4(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 114.7(3) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 113.0(3) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.8(3) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 114.2(3) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 Si2 115.2(2) . . ?
C27 C28 H28A 108.5 . . ?
Si2 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
Si2 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 Si1 114.5(3) . . ?
C30 C29 H29A 108.6 . . ?
Si1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
Si1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 110.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 111.3(5) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 115.9(5) . . ?
C31 C32 C134 156.4(6) . . ?
C33 C32 C134 47.8(6) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C134 C32 H32A 69.7 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C134 C32 H32B 94.3 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 119.4(5) . . ?
C32 C33 C134 84.5(7) . . ?
C34 C33 H33A 107.5 . . ?
C32 C33 H33A 107.5 . . ?
C34 C33 H33B 107.5 . . ?
C32 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
C33 C34 C35 109.2(6) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 113.4(8) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 112.9(9) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 97.3(10) . . ?
C38 C37 H37A 112.3 . . ?
C36 C37 H37A 112.3 . . ?
C38 C37 H37B 112.3 . . ?
C36 C37 H37B 112.3 . . ?
H37A C37 H37B 109.9 . . ?
C33 C134 C135 129.8(13) . . ?
C33 C134 C32 47.7(5) . . ?
C135 C134 C32 150.5(11) . . ?
C33 C134 H13C 104.8 . . ?
C135 C134 H13C 104.8 . . ?
C32 C134 H13C 103.5 . . ?
C33 C134 H13D 104.8 . . ?
C135 C134 H13D 104.8 . . ?
C32 C134 H13D 59.0 . . ?
H13C C134 H13D 105.8 . . ?
C136 C135 C134 87.7(10) . . ?
C136 C135 H13E 114.0 . . ?
C134 C135 H13E 114.0 . . ?
C136 C135 H13F 114.0 . . ?
C134 C135 H13F 114.0 . . ?
H13E C135 H13F 111.2 . . ?
C137 C136 C135 92.0(11) . . ?
C137 C136 H13G 113.3 . . ?
C135 C136 H13G 113.3 . . ?
C137 C136 H13H 113.3 . . ?
C135 C136 H13H 113.3 . . ?
H13G C136 H13H 110.6 . . ?
C38 C137 C136 150.9(17) . . ?
C38 C137 H13I 98.9 . . ?
C136 C137 H13I 98.9 . . ?
C38 C137 H13J 98.9 . . ?
C136 C137 H13J 98.9 . . ?
H13I C137 H13J 103.9 . . ?
C39 C38 C137 113.3(10) . . ?
C39 C38 C37 116.3(6) . . ?
C39 C38 H38A 108.2 . . ?
C37 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 112.6(6) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 110.2(5) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 110.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 114.1(3) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 114.4(3) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 115.7(3) . . ?
C45 C44 H44A 108.4 . . ?
C43 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C43 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C44 C45 C46 114.0(3) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 114.5(3) . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 114.9(3) . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 113.6(3) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 114.9(3) . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 Si2 118.5(2) . . ?
C49 C50 H50A 107.7 . . ?
Si2 C50 H50A 107.7 . . ?
C49 C50 H50B 107.7 . . ?
Si2 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C52 C51 Si1 116.4(4) . . ?
C52 C51 H51A 108.2 . . ?
Si1 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
Si1 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C153 C52 C51 142.5(9) . . ?
C51 C52 C53 107.7(7) . . ?
C51 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 111.8(10) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 121.6(13) . . ?
C55 C54 H54A 106.9 . . ?
C53 C54 H54A 106.9 . . ?
C55 C54 H54B 106.9 . . ?
C53 C54 H54B 106.9 . . ?
H54A C54 H54B 106.7 . . ?
C54 C55 C56 116.2(14) . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55B 108.2 . . ?
C56 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C55 155.4(17) . . ?
C57 C56 H56A 97.6 . . ?
C55 C56 H56A 97.6 . . ?
C57 C56 H56B 97.6 . . ?
C55 C56 H56B 97.6 . . ?
H56A C56 H56B 103.6 . . ?
C58 C57 C56 130(2) . . ?
C58 C57 C59 49.8(11) . . ?
C56 C57 C59 116.3(19) . . ?
C58 C57 H57A 104.8 . . ?
C56 C57 H57A 104.8 . . ?
C59 C57 H57A 62.4 . . ?
C58 C57 H57B 104.8 . . ?
C56 C57 H57B 104.8 . . ?
C59 C57 H57B 138.9 . . ?
H57A C57 H57B 105.8 . . ?
C57 C58 C59 84.7(15) . . ?
C57 C58 H58A 114.5 . . ?
C59 C58 H58A 114.5 . . ?
C57 C58 H58B 114.5 . . ?
C59 C58 H58B 114.5 . . ?
H58A C58 H58B 111.6 . . ?
C52 C153 C154 119.8(13) . . ?
C52 C153 H15C 107.4 . . ?
C154 C153 H15C 107.4 . . ?
C52 C153 H15D 107.4 . . ?
C154 C153 H15D 107.4 . . ?
H15C C153 H15D 106.9 . . ?
C153 C154 C155 109.5(13) . . ?
C153 C154 H15E 109.8 . . ?
C155 C154 H15E 109.8 . . ?
C153 C154 H15F 109.8 . . ?
C155 C154 H15F 109.8 . . ?
H15E C154 H15F 108.2 . . ?
C156 C155 C154 106.0(14) . . ?
C156 C155 H15G 110.5 . . ?
C154 C155 H15G 110.5 . . ?
C156 C155 H15H 110.5 . . ?
C154 C155 H15H 110.5 . . ?
H15G C155 H15H 108.7 . . ?
C155 C156 C157 116.2(18) . . ?
C155 C156 H15I 108.2 . . ?
C157 C156 H15I 108.2 . . ?
C155 C156 H15J 108.2 . . ?
C157 C156 H15J 108.2 . . ?
H15I C156 H15J 107.4 . . ?
C158 C157 C156 114.5(15) . . ?
C158 C157 H15K 108.6 . . ?
C156 C157 H15K 108.6 . . ?
C158 C157 H15L 108.6 . . ?
C156 C157 H15L 108.6 . . ?
H15K C157 H15L 107.6 . . ?
C157 C158 C59 132.0(17) . . ?
C157 C158 H15M 104.3 . . ?
C59 C158 H15M 104.3 . . ?
C157 C158 H15N 104.3 . . ?
C59 C158 H15N 104.3 . . ?
H15M C158 H15N 105.6 . . ?
C60 C59 C58 101.0(14) . . ?
C60 C59 C158 128.4(12) . . ?
C60 C59 C57 117.1(10) . . ?
C58 C59 C57 45.4(10) . . ?
C60 C59 H59A 111.6 . . ?
C58 C59 H59A 111.6 . . ?
C57 C59 H59A 128.9 . . ?
C60 C59 H59B 111.6 . . ?
C58 C59 H59B 111.6 . . ?
C57 C59 H59B 66.1 . . ?
H59A C59 H59B 109.4 . . ?
C61 C60 C59 115.2(10) . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C59 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C62 C61 C60 127.4(12) . . ?
C62 C61 H61A 105.5 . . ?
C60 C61 H61A 105.5 . . ?
C62 C61 H61B 105.5 . . ?
C60 C61 H61B 105.5 . . ?
H61A C61 H61B 106.0 . . ?
C61 C62 C63 120.8(10) . . ?
C61 C62 H62A 107.1 . . ?
C63 C62 H62A 107.1 . . ?
C61 C62 H62B 107.1 . . ?
C63 C62 H62B 107.1 . . ?
H62A C62 H62B 106.8 . . ?
C64 C63 C62 116.5(8) . . ?
C64 C63 H63A 108.2 . . ?
C62 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.3 . . ?
C63 C64 C65 118.8(7) . . ?
C63 C64 H64A 107.6 . . ?
C65 C64 H64A 107.6 . . ?
C63 C64 H64B 107.6 . . ?
C65 C64 H64B 107.6 . . ?
H64A C64 H64B 107.1 . . ?
C64 C65 C66 115.2(4) . . ?
C64 C65 H65A 108.5 . . ?
C66 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
C66 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C65 C66 C67 114.2(4) . . ?
C65 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C66 114.3(4) . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 C69 114.3(3) . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
C69 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C70 C69 C68 113.7(3) . . ?
C70 C69 H69A 108.8 . . ?
C68 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 C71 114.0(3) . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
C71 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 C72 113.4(3) . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 Si2 115.4(2) . . ?
C71 C72 H72A 108.4 . . ?
Si2 C72 H72A 108.4 . . ?
C71 C72 H72B 108.4 . . ?
Si2 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 117.1(9) . . ?
C86 C81 C87 122.8(9) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C182 C181 C186 120.0 . . ?
C182 C181 C187 117.9(16) . . ?
C186 C181 C187 121.8(16) . . ?
C181 C182 C183 120.0 . . ?
C181 C182 H182 120.0 . . ?
C183 C182 H182 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 H183 120.0 . . ?
C182 C183 H183 120.0 . . ?
C183 C184 C185 120.0 . . ?
C183 C184 H184 120.0 . . ?
C185 C184 H184 120.0 . . ?
C184 C185 C186 120.0 . . ?
C184 C185 H185 120.0 . . ?
C186 C185 H185 120.0 . . ?
C185 C186 C181 120.0 . . ?
C185 C186 H186 120.0 . . ?
C181 C186 H186 120.0 . . ?
C181 C187 H18C 109.5 . . ?
C181 C187 H18D 109.5 . . ?
H18C C187 H18D 109.5 . . ?
C181 C187 H18E 109.5 . . ?
H18C C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 121.0(8) . . ?
C96 C91 C97 119.0(8) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

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 S1 C1 C2 116.2(3) . . . . ?
O1 S1 C1 C2 -112.9(3) . . . . ?
C4 S1 C1 C2 0.4(3) . . . . ?
O2 S1 C1 Si1 -65.4(3) . . . . ?
O1 S1 C1 Si1 65.6(3) . . . . ?
C4 S1 C1 Si1 178.8(2) . . . . ?
C29 Si1 C1 C2 -138.1(4) . . . . ?
C7 Si1 C1 C2 -15.8(4) . . . . ?
C51 Si1 C1 C2 103.4(4) . . . . ?
C29 Si1 C1 S1 43.9(3) . . . . ?
C7 Si1 C1 S1 166.2(2) . . . . ?
C51 Si1 C1 S1 -74.7(3) . . . . ?
S1 C1 C2 C3 0.5(4) . . . . ?
Si1 C1 C2 C3 -177.7(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 S2 -179.0(3) . . . . ?
C6 S2 C3 C4 0.2(3) . . . . ?
C6 S2 C3 C2 177.8(3) . . . . ?
C2 C3 C4 C5 -177.4(3) . . . . ?
S2 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C4 S1 1.7(4) . . . . ?
S2 C3 C4 S1 179.80(17) . . . . ?
O2 S1 C4 C3 -117.4(3) . . . . ?
O1 S1 C4 C3 110.8(3) . . . . ?
C1 S1 C4 C3 -1.2(3) . . . . ?
O2 S1 C4 C5 61.3(4) . . . . ?
O1 S1 C4 C5 -70.5(5) . . . . ?
C1 S1 C4 C5 177.6(4) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
S1 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 S2 1.7(4) . . . . ?
C4 C5 C6 Si2 -177.9(2) . . . . ?
C3 S2 C6 C5 -1.1(3) . . . . ?
C3 S2 C6 Si2 178.5(2) . . . . ?
C72 Si2 C6 C5 76.7(3) . . . . ?
C28 Si2 C6 C5 -163.1(3) . . . . ?
C50 Si2 C6 C5 -40.5(3) . . . . ?
C72 Si2 C6 S2 -102.8(2) . . . . ?
C28 Si2 C6 S2 17.4(2) . . . . ?
C50 Si2 C6 S2 140.0(2) . . . . ?
C29 Si1 C7 C8 -44.7(4) . . . . ?
C1 Si1 C7 C8 -164.0(3) . . . . ?
C51 Si1 C7 C8 78.0(4) . . . . ?
Si1 C7 C8 C9 -158.5(3) . . . . ?
C7 C8 C9 C10 -59.1(5) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
C9 C10 C11 C12 -174.6(3) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 C14 176.3(4) . . . . ?
C11 C12 C13 C114 -144.9(8) . . . . ?
C12 C13 C14 C15 64.6(6) . . . . ?
C114 C13 C14 C15 -37.3(9) . . . . ?
C13 C14 C15 C16 174.6(4) . . . . ?
C14 C13 C114 C115 29.3(9) . . . . ?
C12 C13 C114 C115 -65.5(13) . . . . ?
C13 C114 C115 C16 173.7(8) . . . . ?
C14 C15 C16 C17 -179.2(5) . . . . ?
C14 C15 C16 C115 29.2(10) . . . . ?
C114 C115 C16 C17 -80.4(14) . . . . ?
C114 C115 C16 C15 -37.7(9) . . . . ?
C15 C16 C17 C18 -77.2(5) . . . . ?
C115 C16 C17 C18 -51.8(12) . . . . ?
C16 C17 C18 C19 175.4(4) . . . . ?
C17 C18 C19 C20 -179.9(3) . . . . ?
C18 C19 C20 C21 -179.2(3) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 67.6(4) . . . . ?
C21 C22 C23 C24 174.6(3) . . . . ?
C22 C23 C24 C25 177.4(3) . . . . ?
C23 C24 C25 C26 -175.4(3) . . . . ?
C24 C25 C26 C27 -178.9(3) . . . . ?
C25 C26 C27 C28 74.2(4) . . . . ?
C26 C27 C28 Si2 -166.0(2) . . . . ?
C72 Si2 C28 C27 -169.4(2) . . . . ?
C50 Si2 C28 C27 -44.9(3) . . . . ?
C6 Si2 C28 C27 73.7(3) . . . . ?
C7 Si1 C29 C30 -59.3(3) . . . . ?
C1 Si1 C29 C30 59.0(3) . . . . ?
C51 Si1 C29 C30 177.3(3) . . . . ?
Si1 C29 C30 C31 -175.7(3) . . . . ?
C29 C30 C31 C32 175.5(4) . . . . ?
C30 C31 C32 C33 -75.1(5) . . . . ?
C30 C31 C32 C134 -116.0(16) . . . . ?
C31 C32 C33 C34 168.6(5) . . . . ?
C134 C32 C33 C34 -32.1(7) . . . . ?
C31 C32 C33 C134 -159.3(8) . . . . ?
C32 C33 C34 C35 63.8(6) . . . . ?
C134 C33 C34 C35 17.1(9) . . . . ?
C33 C34 C35 C36 170.8(5) . . . . ?
C34 C35 C36 C37 -176.4(6) . . . . ?
C35 C36 C37 C38 -170.9(6) . . . . ?
C34 C33 C134 C135 -0.2(10) . . . . ?
C32 C33 C134 C135 -140.6(15) . . . . ?
C34 C33 C134 C32 140.5(8) . . . . ?
C33 C134 C135 C136 -125.2(15) . . . . ?
C32 C134 C135 C136 163(2) . . . . ?
C134 C135 C136 C137 -149.1(12) . . . . ?
C135 C136 C137 C38 -103(3) . . . . ?
C136 C137 C38 C39 7(3) . . . . ?
C136 C137 C38 C37 -97(5) . . . . ?
C36 C37 C38 C39 -66.9(8) . . . . ?
C36 C37 C38 C137 18(3) . . . . ?
C137 C38 C39 C40 -81.5(9) . . . . ?
C37 C38 C39 C40 -62.0(8) . . . . ?
C38 C39 C40 C41 176.8(5) . . . . ?
C39 C40 C41 C42 -81.0(6) . . . . ?
C40 C41 C42 C43 -179.2(5) . . . . ?
C41 C42 C43 C44 175.6(4) . . . . ?
C42 C43 C44 C45 61.5(5) . . . . ?
C43 C44 C45 C46 178.6(3) . . . . ?
C44 C45 C46 C47 -179.5(3) . . . . ?
C45 C46 C47 C48 173.1(3) . . . . ?
C46 C47 C48 C49 179.3(3) . . . . ?
C47 C48 C49 C50 177.2(3) . . . . ?
C48 C49 C50 Si2 168.7(2) . . . . ?
C72 Si2 C50 C49 -161.7(2) . . . . ?
C28 Si2 C50 C49 72.2(3) . . . . ?
C6 Si2 C50 C49 -46.0(3) . . . . ?
C29 Si1 C51 C52 -177.6(4) . . . . ?
C7 Si1 C51 C52 57.4(4) . . . . ?
C1 Si1 C51 C52 -59.4(4) . . . . ?
Si1 C51 C52 C153 172.7(11) . . . . ?
Si1 C51 C52 C53 -169.0(5) . . . . ?
C153 C52 C53 C54 -7.9(11) . . . . ?
C51 C52 C53 C54 -169.7(8) . . . . ?
C52 C53 C54 C55 -47.1(19) . . . . ?
C53 C54 C55 C56 174.0(12) . . . . ?
C54 C55 C56 C57 63(3) . . . . ?
C55 C56 C57 C58 124(3) . . . . ?
C55 C56 C57 C59 -178(2) . . . . ?
C56 C57 C58 C59 93(3) . . . . ?
C51 C52 C153 C154 175.2(11) . . . . ?
C53 C52 C153 C154 146(2) . . . . ?
C52 C153 C154 C155 -179.3(12) . . . . ?
C153 C154 C155 C156 135.8(16) . . . . ?
C154 C155 C156 C157 82(2) . . . . ?
C155 C156 C157 C158 97(2) . . . . ?
C156 C157 C158 C59 -106(2) . . . . ?
C57 C58 C59 C60 117.4(17) . . . . ?
C57 C58 C59 C158 -58(3) . . . . ?
C157 C158 C59 C60 163.7(19) . . . . ?
C157 C158 C59 C58 169(4) . . . . ?
C157 C158 C59 C57 79(3) . . . . ?
C58 C59 C60 C61 -167.3(14) . . . . ?
C158 C59 C60 C61 -164.6(18) . . . . ?
C57 C59 C60 C61 -122.0(14) . . . . ?
C59 C60 C61 C62 -59.6(17) . . . . ?
C60 C61 C62 C63 170.2(10) . . . . ?
C61 C62 C63 C64 174.1(8) . . . . ?
C62 C63 C64 C65 168.2(6) . . . . ?
C63 C64 C65 C66 -64.5(8) . . . . ?
C64 C65 C66 C67 -61.7(7) . . . . ?
C65 C66 C67 C68 -173.7(4) . . . . ?
C66 C67 C68 C69 -175.5(3) . . . . ?
C67 C68 C69 C70 -177.0(3) . . . . ?
C68 C69 C70 C71 -176.5(3) . . . . ?
C69 C70 C71 C72 -176.5(3) . . . . ?
C70 C71 C72 Si2 -171.3(2) . . . . ?
C28 Si2 C72 C71 -47.2(3) . . . . ?
C50 Si2 C72 C71 -174.3(2) . . . . ?
C6 Si2 C72 C71 69.6(2) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C81 C82 C83 -179.0(6) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C87 C81 C86 C85 179.0(6) . . . . ?
C186 C181 C182 C183 0.0 . . . . ?
C187 C181 C182 C183 -173.5(13) . . . . ?
C181 C182 C183 C184 0.0 . . . . ?
C182 C183 C184 C185 0.0 . . . . ?
C183 C184 C185 C186 0.0 . . . . ?
C184 C185 C186 C181 0.0 . . . . ?
C182 C181 C186 C185 0.0 . . . . ?
C187 C181 C186 C185 173.3(13) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C97 C91 C92 C93 -179.0(11) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 179.0(11) . . . . ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_compound_source        no
_exptl_crystal_preparation       Luminescent,dielectric
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C18TTO2
_audit_block_doi                 10.5517/ccdc.csd.cc270rst
_database_code_depnum_ccdc_archive 'CCDC 2056316'
loop_
_audit_author_name
_audit_author_address
'Wataru Setaka'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C18TTO2
_chemical_name_common            C18TTO2/THF
_chemical_melting_point          '358.3-359.7 K'
_chemical_formula_moiety         'C60 H110 O2 S2 Si2, C4 H8 O'
_chemical_formula_sum            'C64 H118 O3 S2 Si2'
_chemical_formula_weight         1055.88

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1686(8)
_cell_length_b                   18.6421(10)
_cell_length_c                   26.5403(14)
_cell_angle_alpha                92.576(3)
_cell_angle_beta                 97.481(3)
_cell_angle_gamma                108.562(3)
_cell_volume                     6561.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      74.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.379
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'shield tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            44497
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.017
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.792
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             18773
_reflns_number_gt                13231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1624P)²+20.7418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18773
_refine_ls_number_parameters     1399
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1304
_refine_ls_wR_factor_ref         0.3578
_refine_ls_wR_factor_gt          0.3267
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.31107(16) 0.09923(11) 0.08951(9) 0.0785(6) Uani 1 1 d . . . . .
Si2 Si 0.41323(14) 0.22423(10) 0.40617(8) 0.0664(5) Uani 1 1 d . . . . .
S1 S 0.3556(3) 0.22391(17) 0.18239(12) 0.0739(11) Uani 0.686(5) 1 d . U P A 1
S2 S 0.3859(3) 0.10682(16) 0.30843(13) 0.0772(11) Uani 0.686(5) 1 d . U P A 1
O1 O 0.4408(8) 0.2785(4) 0.1709(3) 0.094(2) Uani 0.686(5) 1 d . U P A 1
O2 O 0.2623(7) 0.2379(4) 0.1704(3) 0.099(3) Uani 0.686(5) 1 d . U P A 1
C2 C 0.3541(12) 0.0916(8) 0.1948(6) 0.076(4) Uani 0.686(5) 1 d . U P A 1
H2 H 0.3570 0.0418 0.1888 0.091 Uiso 0.686(5) 1 calc R U P A 1
C5 C 0.3929(14) 0.2411(10) 0.2932(7) 0.070(4) Uani 0.686(5) 1 d . U P A 1
H5 H 0.4056 0.2944 0.2975 0.084 Uiso 0.686(5) 1 calc R U P A 1
S11 S 0.3741(9) 0.2607(5) 0.2969(4) 0.065(2) Uani 0.314(5) 1 d . U P A 2
S12 S 0.3553(6) 0.0687(4) 0.2100(3) 0.068(2) Uani 0.314(5) 1 d . U P A 2
O11 O 0.4591(13) 0.3279(8) 0.2989(7) 0.089(5) Uani 0.314(5) 1 d . U P A 2
O12 O 0.2785(13) 0.2735(10) 0.3032(7) 0.089(5) Uani 0.314(5) 1 d . U P A 2
C102 C 0.3822(19) 0.1312(12) 0.3070(7) 0.052(4) Uani 0.314(5) 1 d D U P A 2
H102 H 0.3811 0.0864 0.3229 0.063 Uiso 0.314(5) 1 calc R U P A 2
C105 C 0.342(2) 0.1948(16) 0.1885(11) 0.058(5) Uani 0.314(5) 1 d . U P A 2
H105 H 0.3272 0.2349 0.1719 0.069 Uiso 0.314(5) 1 calc R U P A 2
C1 C 0.3396(6) 0.1295(4) 0.1599(3) 0.0743(19) Uani 1 1 d . U . . .
C3 C 0.3677(5) 0.1308(3) 0.2508(3) 0.0674(16) Uani 1 1 d D U . . .
C4 C 0.3693(5) 0.2018(3) 0.2459(3) 0.0663(16) Uani 1 1 d . U . . .
C6 C 0.3972(5) 0.1976(3) 0.3355(3) 0.0633(15) Uani 1 1 d D U . . .
C7 C 0.3739(7) 0.0266(5) 0.0812(4) 0.104(3) Uani 1 1 d . . . . .
H7A H 0.4475 0.0533 0.0879 0.124 Uiso 1 1 calc R U . . .
H7B H 0.3579 -0.0081 0.1084 0.124 Uiso 1 1 calc R U . . .
C8 C 0.3532(9) -0.0186(7) 0.0351(4) 0.122(3) Uani 1 1 d . . . . .
H8A H 0.3609 0.0146 0.0068 0.146 Uiso 1 1 calc R U . . .
H8B H 0.2822 -0.0523 0.0303 0.146 Uiso 1 1 calc R U . . .
C9 C 0.4233(10) -0.0691(7) 0.0319(5) 0.129(4) Uani 1 1 d . . . . .
H9A H 0.4110 -0.0934 -0.0033 0.155 Uiso 1 1 calc R U . . .
H9B H 0.4945 -0.0356 0.0389 0.155 Uiso 1 1 calc R U . . .
C10 C 0.4084(9) -0.1284(8) 0.0674(5) 0.138(4) Uani 1 1 d . . . . .
H10A H 0.3452 -0.1702 0.0543 0.166 Uiso 1 1 calc R U . . .
H10B H 0.4007 -0.1071 0.1008 0.166 Uiso 1 1 calc R U . . .
C11 C 0.4962(10) -0.1610(7) 0.0750(6) 0.141(4) Uani 1 1 d . . . . .
H11A H 0.5106 -0.1738 0.0409 0.169 Uiso 1 1 calc R U . . .
H11B H 0.5566 -0.1200 0.0925 0.169 Uiso 1 1 calc R U . . .
C12 C 0.4845(11) -0.2268(8) 0.1031(5) 0.133(4) Uani 1 1 d . . . . .
H12A H 0.4224 -0.2675 0.0870 0.159 Uiso 1 1 calc R U . . .
H12B H 0.5420 -0.2452 0.1001 0.159 Uiso 1 1 calc R U . . .
C13 C 0.4792(12) -0.2147(9) 0.1546(6) 0.157(5) Uani 1 1 d . . . . .
H13A H 0.4124 -0.2098 0.1574 0.189 Uiso 1 1 calc R U . . .
H13B H 0.5306 -0.1654 0.1681 0.189 Uiso 1 1 calc R U . . .
C14 C 0.4940(16) -0.2744(8) 0.1885(7) 0.198(8) Uani 1 1 d D . . . .
H14A H 0.5586 -0.2817 0.1836 0.237 Uiso 1 1 calc R U . . .
H14B H 0.4399 -0.3229 0.1760 0.237 Uiso 1 1 calc R U . . .
C15 C 0.4953(16) -0.2603(13) 0.2484(7) 0.243(13) Uani 1 1 d D . . . .
H15A H 0.4901 -0.3091 0.2631 0.291 Uiso 1 1 calc R U . . .
H15B H 0.5626 -0.2243 0.2627 0.291 Uiso 1 1 calc R U . . .
C16 C 0.423(2) -0.2327(10) 0.2677(7) 0.280(16) Uani 1 1 d D . . . .
H16A H 0.3550 -0.2690 0.2554 0.336 Uiso 1 1 calc R U . . .
H16B H 0.4269 -0.1836 0.2539 0.336 Uiso 1 1 calc R U . . .
C17 C 0.4384(14) -0.2220(7) 0.3240(5) 0.175(7) Uani 1 1 d D . . . .
H17A H 0.4687 -0.2598 0.3372 0.210 Uiso 1 1 calc R U . . .
H17B H 0.3711 -0.2343 0.3348 0.210 Uiso 1 1 calc R U . . .
C18 C 0.5032(12) -0.1439(7) 0.3502(5) 0.152(5) Uani 1 1 d . . . . .
H18A H 0.5745 -0.1361 0.3471 0.182 Uiso 1 1 calc R U . . .
H18B H 0.4832 -0.1043 0.3324 0.182 Uiso 1 1 calc R U . . .
C19 C 0.4945(9) -0.1351(6) 0.4024(4) 0.118(4) Uani 1 1 d . . . . .
H19A H 0.5158 -0.1741 0.4203 0.141 Uiso 1 1 calc R U . . .
H19B H 0.4229 -0.1440 0.4055 0.141 Uiso 1 1 calc R U . . .
C20 C 0.5562(8) -0.0584(5) 0.4279(4) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.6270 -0.0504 0.4236 0.119 Uiso 1 1 calc R U . . .
H20B H 0.5530 -0.0600 0.4649 0.119 Uiso 1 1 calc R U . . .
C21 C 0.5318(6) 0.0106(4) 0.4118(3) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.5424 0.0166 0.3759 0.099 Uiso 1 1 calc R U . . .
H21B H 0.4594 0.0018 0.4131 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5906(6) 0.0817(4) 0.4426(3) 0.0704(18) Uani 1 1 d . . . . .
H22A H 0.6628 0.0902 0.4413 0.084 Uiso 1 1 calc R U . . .
H22B H 0.5803 0.0752 0.4786 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5672(6) 0.1545(4) 0.4274(3) 0.0736(19) Uani 1 1 d . . . . .
H23A H 0.6201 0.1996 0.4461 0.088 Uiso 1 1 calc R U . . .
H23B H 0.5692 0.1584 0.3905 0.088 Uiso 1 1 calc R U . . .
C24 C 0.4660(6) 0.1551(4) 0.4387(3) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.4712 0.1659 0.4760 0.090 Uiso 1 1 calc R U . . .
H24B H 0.4171 0.1034 0.4292 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3618(6) 0.1841(4) 0.0544(3) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.3389 0.1695 0.0174 0.101 Uiso 1 1 calc R U . . .
H25B H 0.3325 0.2232 0.0645 0.101 Uiso 1 1 calc R U . . .
C26 C 0.4783(6) 0.2201(4) 0.0635(3) 0.082(2) Uani 1 1 d . . . . .
H26A H 0.5025 0.2274 0.1007 0.099 Uiso 1 1 calc R U . . .
H26B H 0.5076 0.1842 0.0482 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5164(7) 0.2955(5) 0.0414(3) 0.084(2) Uani 1 1 d . . . . .
H27A H 0.4909 0.3325 0.0583 0.101 Uiso 1 1 calc R U . . .
H27B H 0.4889 0.2890 0.0046 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6319(7) 0.3280(5) 0.0477(3) 0.084(2) Uani 1 1 d . . . . .
H28A H 0.6579 0.2885 0.0347 0.101 Uiso 1 1 calc R U . . .
H28B H 0.6512 0.3714 0.0267 0.101 Uiso 1 1 calc R U . . .
C29 C 0.6811(6) 0.3544(4) 0.1022(3) 0.0749(19) Uani 1 1 d . . . . .
H29A H 0.6596 0.3972 0.1138 0.090 Uiso 1 1 calc R U . . .
H29B H 0.6551 0.3124 0.1236 0.090 Uiso 1 1 calc R U . . .
C30 C 0.7938(6) 0.3795(4) 0.1121(3) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.8207 0.4233 0.0922 0.091 Uiso 1 1 calc R U . . .
H30B H 0.8162 0.3377 0.0997 0.091 Uiso 1 1 calc R U . . .
C31 C 0.8375(5) 0.4023(4) 0.1679(3) 0.0673(18) Uani 1 1 d . . . . .
H31A H 0.8022 0.3614 0.1880 0.081 Uiso 1 1 calc R U . . .
H31B H 0.8225 0.4486 0.1786 0.081 Uiso 1 1 calc R U . . .
C32 C 0.9508(5) 0.4179(4) 0.1818(3) 0.0729(19) Uani 1 1 d . . . . .
H32A H 0.9658 0.3705 0.1742 0.087 Uiso 1 1 calc R U . . .
H32B H 0.9866 0.4561 0.1600 0.087 Uiso 1 1 calc R U . . .
C33 C 0.9899(5) 0.4462(4) 0.2366(3) 0.0652(17) Uani 1 1 d . . . . .
H33A H 1.0556 0.4383 0.2459 0.078 Uiso 1 1 calc R U . . .
H33B H 0.9428 0.4153 0.2579 0.078 Uiso 1 1 calc R U . . .
C34 C 1.0034(5) 0.5294(4) 0.2493(3) 0.0614(16) Uani 1 1 d . . . . .
H34A H 0.9442 0.5403 0.2316 0.074 Uiso 1 1 calc R U . . .
H34B H 1.0634 0.5607 0.2356 0.074 Uiso 1 1 calc R U . . .
C35 C 1.0157(4) 0.5536(4) 0.3062(3) 0.0618(16) Uani 1 1 d . . . . .
H35A H 1.0637 0.5321 0.3252 0.074 Uiso 1 1 calc R U . . .
H35B H 1.0445 0.6097 0.3119 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9161(4) 0.5274(4) 0.3271(2) 0.0620(16) Uani 1 1 d . . . . .
H36A H 0.8686 0.5492 0.3079 0.074 Uiso 1 1 calc R U . . .
H36B H 0.8872 0.4714 0.3206 0.074 Uiso 1 1 calc R U . . .
C37 C 0.9237(5) 0.5493(4) 0.3838(2) 0.0605(16) Uani 1 1 d . . . . .
H37A H 0.9629 0.5215 0.4035 0.073 Uiso 1 1 calc R U . . .
H37B H 0.9608 0.6044 0.3913 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8213(5) 0.5316(3) 0.4010(2) 0.0588(15) Uani 1 1 d . . . . .
H38A H 0.8310 0.5514 0.4372 0.071 Uiso 1 1 calc R U . . .
H38B H 0.7821 0.5588 0.3808 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7613(5) 0.4485(3) 0.3957(3) 0.0571(15) Uani 1 1 d . . . . .
H39A H 0.7970 0.4221 0.4188 0.069 Uiso 1 1 calc R U . . .
H39B H 0.7578 0.4274 0.3603 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6543(4) 0.4316(3) 0.4077(2) 0.0509(14) Uani 1 1 d . . . . .
H40A H 0.6572 0.4513 0.4434 0.061 Uiso 1 1 calc R U . . .
H40B H 0.6183 0.4582 0.3850 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5966(4) 0.3468(3) 0.4009(2) 0.0542(14) Uani 1 1 d . . . . .
H41A H 0.6373 0.3202 0.4206 0.065 Uiso 1 1 calc R U . . .
H41B H 0.5884 0.3288 0.3644 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4922(5) 0.3246(3) 0.4176(3) 0.0591(16) Uani 1 1 d . . . . .
H42A H 0.4543 0.3551 0.4001 0.071 Uiso 1 1 calc R U . . .
H42B H 0.5016 0.3396 0.4547 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1721(6) 0.0571(5) 0.0696(4) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.1408 0.0951 0.0793 0.115 Uiso 1 1 calc R U . . .
H43B H 0.1587 0.0481 0.0319 0.115 Uiso 1 1 calc R U . . .
C44 C 0.1213(7) -0.0147(5) 0.0907(4) 0.094(3) Uani 1 1 d . . . . .
H44A H 0.1390 -0.0074 0.1283 0.113 Uiso 1 1 calc R U . . .
H44B H 0.1475 -0.0544 0.0782 0.113 Uiso 1 1 calc R U . . .
C45 C 0.0029(8) -0.0440(5) 0.0765(4) 0.105(3) Uani 1 1 d . . . . .
H45A H -0.0239 -0.0058 0.0907 0.126 Uiso 1 1 calc R U . . .
H45B H -0.0152 -0.0487 0.0389 0.126 Uiso 1 1 calc R U . . .
C46 C -0.0458(8) -0.1183(6) 0.0957(4) 0.114(3) Uani 1 1 d . . . . .
H46A H -0.0221 -0.1574 0.0802 0.137 Uiso 1 1 calc R U . . .
H46B H -0.0258 -0.1145 0.1332 0.137 Uiso 1 1 calc R U . . .
C47 C -0.1564(10) -0.1418(7) 0.0837(5) 0.139(5) Uani 1 1 d . . . . .
H47A H -0.1840 -0.1957 0.0906 0.166 Uiso 1 1 calc R U . . .
H47B H -0.1743 -0.1395 0.0467 0.166 Uiso 1 1 calc R U . . .
C48 C -0.2090(9) -0.0976(9) 0.1114(6) 0.153(5) Uani 1 1 d . . . . .
H48A H -0.2825 -0.1212 0.1006 0.183 Uiso 1 1 calc R U . . .
H48B H -0.1894 -0.0453 0.1007 0.183 Uiso 1 1 calc R U . . .
C49 C -0.1860(11) -0.0929(6) 0.1718(4) 0.140(5) Uani 1 1 d . . . . .
H49A H -0.2036 -0.1455 0.1819 0.168 Uiso 1 1 calc R U . . .
H49B H -0.1124 -0.0687 0.1821 0.168 Uiso 1 1 calc R U . . .
C50 C -0.2366(10) -0.0517(9) 0.2021(7) 0.154(6) Uani 1 1 d . . . . .
H50A H -0.2278 -0.0017 0.1887 0.184 Uiso 1 1 calc R U . . .
H50B H -0.3097 -0.0804 0.1962 0.184 Uiso 1 1 calc R U . . .
C51 C -0.2025(8) -0.0389(6) 0.2577(5) 0.112(3) Uani 1 1 d . . . . .
H51A H -0.1311 -0.0059 0.2640 0.134 Uiso 1 1 calc R U . . .
H51B H -0.2057 -0.0883 0.2709 0.134 Uiso 1 1 calc R U . . .
C52 C -0.2612(11) -0.0034(10) 0.2872(6) 0.163(6) Uani 1 1 d D . . . .
H52A H -0.2708 0.0393 0.2687 0.195 Uiso 1 1 calc R U . . .
H52B H -0.3288 -0.0415 0.2862 0.195 Uiso 1 1 calc R U . . .
C53 C -0.2261(11) 0.0228(7) 0.3355(6) 0.146(4) Uani 1 1 d D U . . .
H53A H -0.2846 0.0276 0.3503 0.176 Uiso 1 1 calc R U . B 5
H53B H -0.1805 0.0753 0.3346 0.176 Uiso 1 1 calc R U . B 5
C54 C -0.1751(15) -0.0100(9) 0.3723(6) 0.200(6) Uani 1 1 d D U . . .
H54A H -0.1049 0.0055 0.3650 0.240 Uiso 1 1 calc R U . C 4
H54B H -0.2035 -0.0653 0.3624 0.240 Uiso 1 1 calc R U . C 4
C55 C -0.1640(13) -0.0020(9) 0.4340(7) 0.114(6) Uani 0.502(17) 1 d D U P D 4
H55A H -0.2194 0.0123 0.4460 0.137 Uiso 0.502(17) 1 calc R U P D 4
H55B H -0.1601 -0.0491 0.4487 0.137 Uiso 0.502(17) 1 calc R U P D 4
C155 C -0.1325(14) 0.0700(11) 0.3996(7) 0.125(6) Uani 0.498(17) 1 d D U P D 5
H15C H -0.0921 0.1064 0.3783 0.149 Uiso 0.498(17) 1 calc R U P D 5
H15D H -0.1868 0.0883 0.4091 0.149 Uiso 0.498(17) 1 calc R U P D 5
C56 C -0.0693(8) 0.0589(6) 0.4449(5) 0.114(3) Uani 1 1 d D U . . .
H56A H -0.0592 0.0727 0.4821 0.137 Uiso 1 1 calc R U . D 4
H56B H -0.0814 0.1024 0.4284 0.137 Uiso 1 1 calc R U . D 4
C57 C 0.0314(7) 0.0590(5) 0.4332(4) 0.099(3) Uani 1 1 d . . . . .
H57A H 0.0566 0.0276 0.4571 0.119 Uiso 1 1 calc R U . . .
H57B H 0.0219 0.0341 0.3983 0.119 Uiso 1 1 calc R U . . .
C58 C 0.1078(6) 0.1326(5) 0.4363(3) 0.081(2) Uani 1 1 d . . . . .
H58A H 0.1182 0.1562 0.4716 0.097 Uiso 1 1 calc R U . . .
H58B H 0.0804 0.1644 0.4137 0.097 Uiso 1 1 calc R U . . .
C59 C 0.2109(6) 0.1376(4) 0.4230(3) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.2394 0.1065 0.4457 0.095 Uiso 1 1 calc R U . . .
H59B H 0.2015 0.1144 0.3876 0.095 Uiso 1 1 calc R U . . .
C60 C 0.2862(6) 0.2151(4) 0.4268(4) 0.086(2) Uani 1 1 d . . . . .
H60A H 0.2987 0.2367 0.4627 0.103 Uiso 1 1 calc R U . . .
H60B H 0.2554 0.2470 0.4060 0.103 Uiso 1 1 calc R U . . .
Si3 Si 0.30844(11) 0.52696(9) 0.40653(5) 0.0453(4) Uani 1 1 d . . . . .
Si4 Si 0.21449(14) 0.44365(12) 0.08529(6) 0.0656(5) Uani 1 1 d . . . . .
S3 S 0.2872(3) 0.42095(15) 0.30562(9) 0.0525(8) Uani 0.712(5) 1 d . U P E 3
S4 S 0.2445(3) 0.54781(15) 0.18764(10) 0.0496(8) Uani 0.712(5) 1 d . U P E 3
O3 O 0.2054(6) 0.3603(4) 0.3146(2) 0.0777(19) Uani 0.712(5) 1 d . U P E 3
O4 O 0.3877(6) 0.4149(4) 0.3173(2) 0.079(2) Uani 0.712(5) 1 d . U P E 3
C202 C 0.2785(13) 0.5527(8) 0.3000(5) 0.042(3) Uani 0.712(5) 1 d . U P E 3
H202 H 0.2774 0.6025 0.3081 0.051 Uiso 0.712(5) 1 calc R U P E 3
C205 C 0.2514(13) 0.4135(8) 0.1916(6) 0.049(3) Uani 0.712(5) 1 d . U P E 3
H205 H 0.2535 0.3641 0.1827 0.058 Uiso 0.712(5) 1 calc R U P E 3
S13 S 0.2329(10) 0.3882(5) 0.1955(4) 0.056(2) Uani 0.288(5) 1 d . U P E 4
S14 S 0.2883(9) 0.5774(5) 0.2937(3) 0.045(2) Uani 0.288(5) 1 d . U P E 4
O13 O 0.1373(14) 0.3340(9) 0.1901(6) 0.078(4) Uani 0.288(5) 1 d . U P E 4
O14 O 0.3159(14) 0.3629(10) 0.1866(7) 0.081(4) Uani 0.288(5) 1 d . U P E 4
C302 C 0.253(2) 0.5227(19) 0.1879(12) 0.045(5) Uani 0.288(5) 1 d . U P E 4
H302 H 0.2582 0.5699 0.1744 0.054 Uiso 0.288(5) 1 calc R U P E 4
C305 C 0.279(2) 0.4442(13) 0.3039(10) 0.043(5) Uani 0.288(5) 1 d D U P E 4
H305 H 0.2798 0.3984 0.3180 0.052 Uiso 0.288(5) 1 calc R U P E 4
C201 C 0.2900(4) 0.5081(3) 0.33504(19) 0.0420(12) Uani 1 1 d D U . . .
C203 C 0.2669(4) 0.5188(3) 0.24454(19) 0.0410(11) Uani 1 1 d . U . . .
C204 C 0.2662(4) 0.4479(3) 0.2460(2) 0.0477(12) Uani 1 1 d . U . . .
C206 C 0.2349(4) 0.4614(3) 0.1568(2) 0.0497(13) Uani 1 1 d . U . . .
C207 C 0.2565(5) 0.6073(4) 0.4172(2) 0.0629(17) Uani 1 1 d . . . . .
H20C H 0.2918 0.6500 0.3985 0.075 Uiso 1 1 calc R U . . .
H20D H 0.1844 0.5898 0.4022 0.075 Uiso 1 1 calc R U . . .
C208 C 0.2657(5) 0.6363(4) 0.4717(2) 0.0624(16) Uani 1 1 d . . . . .
H20E H 0.3376 0.6642 0.4845 0.075 Uiso 1 1 calc R U . . .
H20F H 0.2441 0.5923 0.4920 0.075 Uiso 1 1 calc R U . . .
C209 C 0.2045(5) 0.6885(4) 0.4807(3) 0.0642(17) Uani 1 1 d . . . . .
H20G H 0.1321 0.6596 0.4704 0.077 Uiso 1 1 calc R U . . .
H20H H 0.2153 0.7046 0.5176 0.077 Uiso 1 1 calc R U . . .
C210 C 0.2308(5) 0.7578(5) 0.4521(3) 0.074(2) Uani 1 1 d . . . . .
H21C H 0.2168 0.7417 0.4151 0.089 Uiso 1 1 calc R U . . .
H21D H 0.3040 0.7853 0.4611 0.089 Uiso 1 1 calc R U . . .
C211 C 0.1723(6) 0.8136(5) 0.4631(3) 0.081(2) Uani 1 1 d . . . . .
H21E H 0.0994 0.7864 0.4528 0.097 Uiso 1 1 calc R U . . .
H21F H 0.1837 0.8274 0.5004 0.097 Uiso 1 1 calc R U . . .
C212 C 0.1998(7) 0.8846(6) 0.4372(3) 0.092(3) Uani 1 1 d . . . . .
H21G H 0.2734 0.9107 0.4452 0.111 Uiso 1 1 calc R U . . .
H21H H 0.1656 0.9189 0.4500 0.111 Uiso 1 1 calc R U . . .
C213 C 0.1686(7) 0.8669(5) 0.3785(3) 0.087(2) Uani 1 1 d . . . . .
H21I H 0.2035 0.8332 0.3657 0.105 Uiso 1 1 calc R U . . .
H21J H 0.0951 0.8402 0.3705 0.105 Uiso 1 1 calc R U . . .
C214 C 0.1946(9) 0.9374(5) 0.3532(4) 0.110(3) Uani 1 1 d . . . . .
H21K H 0.2687 0.9617 0.3585 0.132 Uiso 1 1 calc R U . . .
H21L H 0.1651 0.9731 0.3685 0.132 Uiso 1 1 calc R U . . .
C215 C 0.1530(13) 0.9208(6) 0.2927(5) 0.146(5) Uani 1 1 d . . . . .
H21M H 0.0786 0.8990 0.2876 0.175 Uiso 1 1 calc R U . . .
H21N H 0.1711 0.9694 0.2768 0.175 Uiso 1 1 calc R U . . .
C216 C 0.1921(15) 0.8703(8) 0.2680(4) 0.176(7) Uani 1 1 d . . . . .
H21O H 0.1770 0.8228 0.2851 0.211 Uiso 1 1 calc R U . . .
H21P H 0.2662 0.8933 0.2717 0.211 Uiso 1 1 calc R U . . .
C217 C 0.1492(15) 0.8509(8) 0.2109(5) 0.169(6) Uani 1 1 d . . . . .
H21Q H 0.0755 0.8409 0.2066 0.203 Uiso 1 1 calc R U . . .
H21R H 0.1790 0.8955 0.1924 0.203 Uiso 1 1 calc R U . . .
C218 C 0.1674(12) 0.7889(8) 0.1895(4) 0.138(4) Uani 1 1 d . . . . .
H21S H 0.1351 0.7447 0.2078 0.166 Uiso 1 1 calc R U . . .
H21T H 0.2410 0.7985 0.1965 0.166 Uiso 1 1 calc R U . . .
C219 C 0.1340(9) 0.7662(7) 0.1336(4) 0.117(3) Uani 1 1 d . . . . .
H21U H 0.0614 0.7597 0.1255 0.141 Uiso 1 1 calc R U . . .
H21V H 0.1709 0.8079 0.1145 0.141 Uiso 1 1 calc R U . . .
C220 C 0.1493(9) 0.6984(7) 0.1163(4) 0.121(3) Uani 1 1 d . . . . .
H22C H 0.1151 0.6578 0.1369 0.145 Uiso 1 1 calc R U . . .
H22D H 0.2224 0.7061 0.1239 0.145 Uiso 1 1 calc R U . . .
C221 C 0.1146(7) 0.6689(7) 0.0604(3) 0.107(3) Uani 1 1 d . . . . .
H22E H 0.0411 0.6592 0.0523 0.129 Uiso 1 1 calc R U . . .
H22F H 0.1483 0.7087 0.0391 0.129 Uiso 1 1 calc R U . . .
C222 C 0.1361(7) 0.5976(6) 0.0466(4) 0.100(3) Uani 1 1 d . . . . .
H22G H 0.1206 0.5856 0.0091 0.119 Uiso 1 1 calc R U . . .
H22H H 0.2087 0.6057 0.0570 0.119 Uiso 1 1 calc R U . . .
C223 C 0.0760(6) 0.5325(7) 0.0715(3) 0.099(3) Uani 1 1 d . . . . .
H22I H 0.0036 0.5255 0.0615 0.119 Uiso 1 1 calc R U . . .
H22J H 0.0923 0.5446 0.1090 0.119 Uiso 1 1 calc R U . . .
C224 C 0.0941(6) 0.4595(7) 0.0580(3) 0.102(3) Uani 1 1 d . . . . .
H22K H 0.0884 0.4532 0.0204 0.123 Uiso 1 1 calc R U . . .
H22L H 0.0379 0.4178 0.0676 0.123 Uiso 1 1 calc R U . . .
C225 C 0.2389(5) 0.4386(4) 0.4333(2) 0.0577(15) Uani 1 1 d . . . . .
H22M H 0.2632 0.3972 0.4218 0.069 Uiso 1 1 calc R U . . .
H22N H 0.2553 0.4464 0.4710 0.069 Uiso 1 1 calc R U . . .
C226 C 0.1233(5) 0.4125(4) 0.4184(3) 0.0744(19) Uani 1 1 d . . . . .
H22O H 0.0971 0.4496 0.4346 0.089 Uiso 1 1 calc R U . . .
H22P H 0.1066 0.4120 0.3809 0.089 Uiso 1 1 calc R U . . .
C227 C 0.0725(6) 0.3360(5) 0.4338(4) 0.090(2) Uani 1 1 d . . . . .
H22Q H 0.0889 0.3371 0.4713 0.108 Uiso 1 1 calc R U . . .
H22R H 0.1001 0.2994 0.4181 0.108 Uiso 1 1 calc R U . . .
C228 C -0.0413(6) 0.3077(5) 0.4190(4) 0.097(3) Uani 1 1 d . . . . .
H22S H -0.0685 0.2603 0.4354 0.116 Uiso 1 1 calc R U . . .
H22T H -0.0679 0.3459 0.4336 0.116 Uiso 1 1 calc R U . . .
C229 C -0.0815(6) 0.2923(5) 0.3635(4) 0.088(2) Uani 1 1 d . . . . .
H22U H -0.0481 0.2596 0.3477 0.106 Uiso 1 1 calc R U . . .
H22V H -0.0632 0.3410 0.3477 0.106 Uiso 1 1 calc R U . . .
C230 C -0.1948(6) 0.2540(5) 0.3511(4) 0.092(3) Uani 1 1 d . . . . .
H23C H -0.2295 0.2856 0.3668 0.111 Uiso 1 1 calc R U . . .
H23D H -0.2142 0.2039 0.3651 0.111 Uiso 1 1 calc R U . . .
C231 C -0.2269(9) 0.2434(6) 0.2920(4) 0.120(3) Uani 1 1 d . . . . .
H23E H -0.2030 0.2938 0.2787 0.145 Uiso 1 1 calc R U . . .
H23F H -0.1914 0.2114 0.2773 0.145 Uiso 1 1 calc R U . . .
C232 C -0.3315(8) 0.2102(6) 0.2736(5) 0.116(3) Uani 1 1 d . . . . .
H23G H -0.3671 0.2435 0.2865 0.139 Uiso 1 1 calc R U . . .
H23H H -0.3566 0.1608 0.2880 0.139 Uiso 1 1 calc R U . . .
C233 C -0.3580(7) 0.1976(6) 0.2175(4) 0.105(3) Uani 1 1 d . . . . .
H23I H -0.3206 0.2444 0.2029 0.126 Uiso 1 1 calc R U . . .
H23J H -0.4307 0.1903 0.2085 0.126 Uiso 1 1 calc R U . . .
C234 C -0.3373(19) 0.1319(11) 0.1921(6) 0.247(12) Uani 1 1 d . . . . .
H23K H -0.2679 0.1357 0.2070 0.296 Uiso 1 1 calc R U . . .
H23L H -0.3825 0.0857 0.2041 0.296 Uiso 1 1 calc R U . . .
C235 C -0.3439(14) 0.1171(14) 0.1419(7) 0.222(9) Uani 1 1 d D U . . .
H23M H -0.3796 0.1488 0.1241 0.266 Uiso 1 1 calc R U . . .
H23N H -0.3851 0.0632 0.1323 0.266 Uiso 1 1 calc R U . . .
C236 C -0.2488(15) 0.1308(15) 0.1245(8) 0.243(10) Uani 1 1 d D U . . .
H23O H -0.2098 0.1817 0.1420 0.291 Uiso 1 1 calc R U . . .
H23P H -0.2217 0.0953 0.1434 0.291 Uiso 1 1 calc R U . . .
C237 C -0.209(2) 0.1325(14) 0.0819(10) 0.267(12) Uani 1 1 d D U . . .
H23Q H -0.2600 0.1368 0.0542 0.320 Uiso 1 1 calc R U . . .
H23R H -0.2025 0.0815 0.0754 0.320 Uiso 1 1 calc R U . . .
C238 C -0.110(2) 0.1886(11) 0.0731(12) 0.297(19) Uani 1 1 d D . . . .
H23S H -0.1263 0.2271 0.0523 0.356 Uiso 1 1 calc R U . . .
H23T H -0.0747 0.2153 0.1068 0.356 Uiso 1 1 calc R U . . .
C239 C -0.0475(12) 0.1675(8) 0.0524(7) 0.183(7) Uani 1 1 d . . . . .
H23U H -0.0793 0.1433 0.0177 0.219 Uiso 1 1 calc R U . . .
H23V H -0.0298 0.1286 0.0723 0.219 Uiso 1 1 calc R U . . .
C240 C 0.0459(10) 0.2300(7) 0.0486(6) 0.158(5) Uani 1 1 d . . . . .
H24C H 0.0939 0.2039 0.0408 0.189 Uiso 1 1 calc R U . . .
H24D H 0.0293 0.2524 0.0169 0.189 Uiso 1 1 calc R U . . .
C241 C 0.0976(14) 0.2854(10) 0.0785(7) 0.230(12) Uani 1 1 d . . . . .
H24E H 0.1125 0.2652 0.1114 0.276 Uiso 1 1 calc R U . . .
H24F H 0.0534 0.3158 0.0843 0.276 Uiso 1 1 calc R U . . .
C242 C 0.2001(8) 0.3433(5) 0.0683(3) 0.106(3) Uani 1 1 d . . . . .
H24G H 0.2054 0.3366 0.0317 0.127 Uiso 1 1 calc R U . . .
H24H H 0.2563 0.3310 0.0881 0.127 Uiso 1 1 calc R U . . .
C243 C 0.4462(4) 0.5541(3) 0.4316(2) 0.0474(13) Uani 1 1 d . . . . .
H24I H 0.4548 0.5581 0.4693 0.057 Uiso 1 1 calc R U . . .
H24J H 0.4705 0.5125 0.4205 0.057 Uiso 1 1 calc R U . . .
C244 C 0.5127(4) 0.6283(3) 0.4148(2) 0.0487(13) Uani 1 1 d . . . . .
H24K H 0.4998 0.6263 0.3772 0.058 Uiso 1 1 calc R U . . .
H24L H 0.4929 0.6707 0.4287 0.058 Uiso 1 1 calc R U . . .
C245 C 0.6245(4) 0.6452(3) 0.4318(2) 0.0526(14) Uani 1 1 d . . . . .
H24M H 0.6439 0.6021 0.4189 0.063 Uiso 1 1 calc R U . . .
H24N H 0.6379 0.6493 0.4695 0.063 Uiso 1 1 calc R U . . .
C246 C 0.6900(4) 0.7178(4) 0.4133(2) 0.0568(15) Uani 1 1 d . . . . .
H24O H 0.6736 0.7614 0.4279 0.068 Uiso 1 1 calc R U . . .
H24P H 0.6734 0.7152 0.3757 0.068 Uiso 1 1 calc R U . . .
C247 C 0.8024(4) 0.7322(4) 0.4274(2) 0.0561(15) Uani 1 1 d . . . . .
H24Q H 0.8193 0.7366 0.4651 0.067 Uiso 1 1 calc R U . . .
H24R H 0.8182 0.6878 0.4138 0.067 Uiso 1 1 calc R U . . .
C248 C 0.8687(5) 0.8032(4) 0.4076(3) 0.0687(18) Uani 1 1 d . . . . .
H24S H 0.9401 0.8080 0.4187 0.082 Uiso 1 1 calc R U . . .
H24T H 0.8570 0.8480 0.4235 0.082 Uiso 1 1 calc R U . . .
C249 C 0.8520(5) 0.8053(4) 0.3494(3) 0.0647(17) Uani 1 1 d . . . . .
H24U H 0.7828 0.8059 0.3386 0.078 Uiso 1 1 calc R U . . .
H24V H 0.8993 0.8531 0.3406 0.078 Uiso 1 1 calc R U . . .
C250 C 0.8663(5) 0.7388(4) 0.3195(2) 0.0636(16) Uani 1 1 d . . . . .
H25C H 0.8198 0.6905 0.3283 0.076 Uiso 1 1 calc R U . . .
H25D H 0.9361 0.7385 0.3293 0.076 Uiso 1 1 calc R U . . .
C251 C 0.8464(5) 0.7438(4) 0.2618(2) 0.0643(17) Uani 1 1 d . . . . .
H25E H 0.7772 0.7453 0.2525 0.077 Uiso 1 1 calc R U . . .
H25F H 0.8937 0.7920 0.2533 0.077 Uiso 1 1 calc R U . . .
C252 C 0.8581(5) 0.6777(4) 0.2297(2) 0.0651(17) Uani 1 1 d . . . . .
H25G H 0.9288 0.6786 0.2369 0.078 Uiso 1 1 calc R U . . .
H25H H 0.8148 0.6292 0.2401 0.078 Uiso 1 1 calc R U . . .
C253 C 0.8302(5) 0.6802(4) 0.1727(2) 0.0651(17) Uani 1 1 d . . . . .
H25I H 0.7609 0.6826 0.1659 0.078 Uiso 1 1 calc R U . . .
H25J H 0.8761 0.7274 0.1622 0.078 Uiso 1 1 calc R U . . .
C254 C 0.8353(6) 0.6132(5) 0.1403(3) 0.0747(19) Uani 1 1 d . . . . .
H25K H 0.7899 0.5660 0.1510 0.090 Uiso 1 1 calc R U . . .
H25L H 0.9047 0.6112 0.1468 0.090 Uiso 1 1 calc R U . . .
C255 C 0.8064(5) 0.6153(5) 0.0833(3) 0.0734(19) Uani 1 1 d . . . . .
H25M H 0.8559 0.6600 0.0720 0.088 Uiso 1 1 calc R U . . .
H25N H 0.8118 0.5694 0.0653 0.088 Uiso 1 1 calc R U . . .
C256 C 0.7019(5) 0.6191(4) 0.0669(3) 0.0674(18) Uani 1 1 d . . . . .
H25O H 0.6921 0.6220 0.0295 0.081 Uiso 1 1 calc R U . . .
H25P H 0.6978 0.6665 0.0833 0.081 Uiso 1 1 calc R U . . .
C257 C 0.6166(5) 0.5529(4) 0.0797(2) 0.0663(17) Uani 1 1 d . . . . .
H25Q H 0.6196 0.5054 0.0628 0.080 Uiso 1 1 calc R U . . .
H25R H 0.6267 0.5493 0.1170 0.080 Uiso 1 1 calc R U . . .
C258 C 0.5141(5) 0.5587(4) 0.0639(3) 0.0646(17) Uani 1 1 d . . . . .
H25S H 0.5134 0.6081 0.0788 0.077 Uiso 1 1 calc R U . . .
H25T H 0.5031 0.5592 0.0263 0.077 Uiso 1 1 calc R U . . .
C259 C 0.4274(5) 0.4974(4) 0.0785(2) 0.0642(17) Uani 1 1 d . . . . .
H25U H 0.4382 0.4955 0.1160 0.077 Uiso 1 1 calc R U . . .
H25V H 0.4253 0.4478 0.0624 0.077 Uiso 1 1 calc R U . . .
C260 C 0.3269(5) 0.5092(4) 0.0626(2) 0.0649(17) Uani 1 1 d . . . . .
H26C H 0.3137 0.5050 0.0248 0.078 Uiso 1 1 calc R U . . .
H26D H 0.3336 0.5618 0.0747 0.078 Uiso 1 1 calc R U . . .
O5 O 0.0213(13) 0.1187(8) 0.1980(5) 0.224(6) Uani 1 1 d D . . . .
C401 C 0.0299(16) 0.1889(9) 0.2298(8) 0.204(8) Uani 1 1 d D . . . .
H40C H 0.0832 0.2334 0.2209 0.244 Uiso 1 1 calc R U . . .
H40D H -0.0347 0.1994 0.2260 0.244 Uiso 1 1 calc R U . . .
C402 C 0.0560(12) 0.1702(8) 0.2807(6) 0.149(5) Uani 1 1 d . . . . .
H40E H -0.0032 0.1589 0.2988 0.179 Uiso 1 1 calc R U . . .
H40F H 0.1108 0.2135 0.3001 0.179 Uiso 1 1 calc R U . . .
C403 C 0.0889(9) 0.1037(7) 0.2766(5) 0.125(4) Uani 1 1 d . . . . .
H40G H 0.1604 0.1167 0.2921 0.150 Uiso 1 1 calc R U . . .
H40H H 0.0477 0.0622 0.2944 0.150 Uiso 1 1 calc R U . . .
C404 C 0.0768(9) 0.0811(7) 0.2246(5) 0.127(4) Uani 1 1 d . . . . .
H40I H 0.1435 0.0929 0.2133 0.152 Uiso 1 1 calc R U . . .
H40J H 0.0420 0.0256 0.2183 0.152 Uiso 1 1 calc R U . . .
O6 O 0.6639(6) 0.5301(5) 0.2913(3) 0.132(3) Uani 1 1 d . . . . .
C405 C 0.6320(10) 0.4581(7) 0.2599(5) 0.124(4) Uani 1 1 d . . . . .
H40K H 0.6018 0.4155 0.2801 0.149 Uiso 1 1 calc R U . . .
H40L H 0.6901 0.4496 0.2467 0.149 Uiso 1 1 calc R U . . .
C406 C 0.5570(10) 0.4631(6) 0.2176(4) 0.125(4) Uani 1 1 d . . . . .
H40M H 0.4915 0.4232 0.2180 0.150 Uiso 1 1 calc R U . . .
H40N H 0.5797 0.4567 0.1845 0.150 Uiso 1 1 calc R U . . .
C407 C 0.5469(7) 0.5422(6) 0.2255(3) 0.099(3) Uani 1 1 d . . . . .
H40O H 0.5867 0.5781 0.2037 0.118 Uiso 1 1 calc R U . . .
H40P H 0.4757 0.5401 0.2184 0.118 Uiso 1 1 calc R U . . .
C408 C 0.5880(8) 0.5631(7) 0.2795(4) 0.119(4) Uani 1 1 d . . . . .
H40Q H 0.6165 0.6191 0.2863 0.143 Uiso 1 1 calc R U . . .
H40R H 0.5343 0.5442 0.3007 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C7 1.862(9) . ?
Si1 C25 1.863(9) . ?
Si1 C43 1.865(8) . ?
Si1 C1 1.880(8) . ?
Si2 C42 1.836(6) . ?
Si2 C24 1.874(7) . ?
Si2 C6 1.884(8) . ?
Si2 C60 1.908(8) . ?
S1 O1 1.388(10) . ?
S1 O2 1.427(10) . ?
S1 C4 1.754(8) . ?
S1 C1 1.767(7) . ?
S2 C3 1.626(8) . ?
S2 C6 1.760(7) . ?
C2 C1 1.225(16) . ?
C2 C3 1.585(17) . ?
C2 H2 0.9500 . ?
C5 C4 1.371(19) . ?
C5 C6 1.419(19) . ?
C5 H5 0.9500 . ?
S11 O11 1.428(19) . ?
S11 O12 1.48(2) . ?
S11 C6 1.675(11) . ?
S11 C4 1.684(11) . ?
S12 C3 1.501(10) . ?
S12 C1 1.822(10) . ?
C102 C6 1.361(17) . ?
C102 C3 1.481(17) . ?
C102 H102 0.9500 . ?
C105 C1 1.39(3) . ?
C105 C4 1.51(3) . ?
C105 H105 0.9500 . ?
C3 C4 1.328(9) . ?
C7 C8 1.396(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.578(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.467(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.545(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.438(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.598(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.418(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.477(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.413(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.499(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.464(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.555(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.552(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.511(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.536(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.515(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.497(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.502(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.526(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.535(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.476(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.577(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.484(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.473(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.500(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.588(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.482(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.476(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.488(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.323(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.414(15) . ?
C53 C155 1.99(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C155 1.527(16) . ?
C54 C55 1.621(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.439(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C155 C56 1.466(16) . ?
C155 H15C 0.9900 . ?
C155 H15D 0.9900 . ?
C56 C57 1.498(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.444(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.487(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Si3 C225 1.856(6) . ?
Si3 C243 1.874(6) . ?
Si3 C201 1.882(5) . ?
Si3 C207 1.892(6) . ?
Si4 C242 1.845(10) . ?
Si4 C260 1.863(7) . ?
Si4 C206 1.880(6) . ?
Si4 C224 1.881(9) . ?
S3 O3 1.392(8) . ?
S3 O4 1.459(8) . ?
S3 C204 1.699(6) . ?
S3 C201 1.757(6) . ?
S4 C203 1.653(6) . ?
S4 C206 1.731(6) . ?
C202 C201 1.303(14) . ?
C202 C203 1.544(16) . ?
C202 H202 0.9500 . ?
C205 C206 1.362(17) . ?
C205 C204 1.516(17) . ?
C205 H205 0.9500 . ?
S13 O13 1.39(2) . ?
S13 O14 1.44(2) . ?
S13 C204 1.620(11) . ?
S13 C206 1.741(11) . ?
S14 C203 1.597(10) . ?
S14 C201 1.736(9) . ?
C302 C206 1.31(3) . ?
C302 C203 1.50(3) . ?
C302 H302 0.9500 . ?
C305 C201 1.374(17) . ?
C305 C204 1.53(3) . ?
C305 H305 0.9500 . ?
C203 C204 1.320(8) . ?
C207 C208 1.494(8) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C208 C209 1.526(9) . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.495(10) . ?
C209 H20G 0.9900 . ?
C209 H20H 0.9900 . ?
C210 C211 1.561(10) . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C211 C212 1.483(12) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C212 C213 1.552(11) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C213 C214 1.467(11) . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C214 C215 1.617(15) . ?
C214 H21K 0.9900 . ?
C214 H21L 0.9900 . ?
C215 C216 1.411(18) . ?
C215 H21M 0.9900 . ?
C215 H21N 0.9900 . ?
C216 C217 1.537(17) . ?
C216 H21O 0.9900 . ?
C216 H21P 0.9900 . ?
C217 C218 1.377(18) . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C218 C219 1.497(14) . ?
C218 H21S 0.9900 . ?
C218 H21T 0.9900 . ?
C219 C220 1.415(15) . ?
C219 H21U 0.9900 . ?
C219 H21V 0.9900 . ?
C220 C221 1.519(13) . ?
C220 H22C 0.9900 . ?
C220 H22D 0.9900 . ?
C221 C222 1.497(14) . ?
C221 H22E 0.9900 . ?
C221 H22F 0.9900 . ?
C222 C223 1.482(12) . ?
C222 H22G 0.9900 . ?
C222 H22H 0.9900 . ?
C223 C224 1.500(14) . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C224 H22K 0.9900 . ?
C224 H22L 0.9900 . ?
C225 C226 1.544(9) . ?
C225 H22M 0.9900 . ?
C225 H22N 0.9900 . ?
C226 C227 1.481(10) . ?
C226 H22O 0.9900 . ?
C226 H22P 0.9900 . ?
C227 C228 1.519(12) . ?
C227 H22Q 0.9900 . ?
C227 H22R 0.9900 . ?
C228 C229 1.491(13) . ?
C228 H22S 0.9900 . ?
C228 H22T 0.9900 . ?
C229 C230 1.519(12) . ?
C229 H22U 0.9900 . ?
C229 H22V 0.9900 . ?
C230 C231 1.561(14) . ?
C230 H23C 0.9900 . ?
C230 H23D 0.9900 . ?
C231 C232 1.421(15) . ?
C231 H23E 0.9900 . ?
C231 H23F 0.9900 . ?
C232 C233 1.478(14) . ?
C232 H23G 0.9900 . ?
C232 H23H 0.9900 . ?
C233 C234 1.497(17) . ?
C233 H23I 0.9900 . ?
C233 H23J 0.9900 . ?
C234 C235 1.33(2) . ?
C234 H23K 0.9900 . ?
C234 H23L 0.9900 . ?
C235 C236 1.431(16) . ?
C235 H23M 0.9900 . ?
C235 H23N 0.9900 . ?
C236 C237 1.33(3) . ?
C236 H23O 0.9900 . ?
C236 H23P 0.9900 . ?
C237 C238 1.510(17) . ?
C237 H23Q 0.9900 . ?
C237 H23R 0.9900 . ?
C238 C239 1.25(2) . ?
C238 H23S 0.9900 . ?
C238 H23T 0.9900 . ?
C239 C240 1.477(18) . ?
C239 H23U 0.9900 . ?
C239 H23V 0.9900 . ?
C240 C241 1.236(15) . ?
C240 H24C 0.9900 . ?
C240 H24D 0.9900 . ?
C241 C242 1.574(15) . ?
C241 H24E 0.9900 . ?
C241 H24F 0.9900 . ?
C242 H24G 0.9900 . ?
C242 H24H 0.9900 . ?
C243 C244 1.528(8) . ?
C243 H24I 0.9900 . ?
C243 H24J 0.9900 . ?
C244 C245 1.515(8) . ?
C244 H24K 0.9900 . ?
C244 H24L 0.9900 . ?
C245 C246 1.521(9) . ?
C245 H24M 0.9900 . ?
C245 H24N 0.9900 . ?
C246 C247 1.521(8) . ?
C246 H24O 0.9900 . ?
C246 H24P 0.9900 . ?
C247 C248 1.520(9) . ?
C247 H24Q 0.9900 . ?
C247 H24R 0.9900 . ?
C248 C249 1.534(9) . ?
C248 H24S 0.9900 . ?
C248 H24T 0.9900 . ?
C249 C250 1.524(9) . ?
C249 H24U 0.9900 . ?
C249 H24V 0.9900 . ?
C250 C251 1.532(9) . ?
C250 H25C 0.9900 . ?
C250 H25D 0.9900 . ?
C251 C252 1.531(9) . ?
C251 H25E 0.9900 . ?
C251 H25F 0.9900 . ?
C252 C253 1.520(9) . ?
C252 H25G 0.9900 . ?
C252 H25H 0.9900 . ?
C253 C254 1.511(10) . ?
C253 H25I 0.9900 . ?
C253 H25J 0.9900 . ?
C254 C255 1.521(10) . ?
C254 H25K 0.9900 . ?
C254 H25L 0.9900 . ?
C255 C256 1.512(10) . ?
C255 H25M 0.9900 . ?
C255 H25N 0.9900 . ?
C256 C257 1.514(9) . ?
C256 H25O 0.9900 . ?
C256 H25P 0.9900 . ?
C257 C258 1.498(10) . ?
C257 H25Q 0.9900 . ?
C257 H25R 0.9900 . ?
C258 C259 1.495(9) . ?
C258 H25S 0.9900 . ?
C258 H25T 0.9900 . ?
C259 C260 1.518(10) . ?
C259 H25U 0.9900 . ?
C259 H25V 0.9900 . ?
C260 H26C 0.9900 . ?
C260 H26D 0.9900 . ?
O5 C404 1.364(18) . ?
O5 C401 1.487(15) . ?
C401 C402 1.44(2) . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 C403 1.462(17) . ?
C402 H40E 0.9900 . ?
C402 H40F 0.9900 . ?
C403 C404 1.395(15) . ?
C403 H40G 0.9900 . ?
C403 H40H 0.9900 . ?
C404 H40I 0.9900 . ?
C404 H40J 0.9900 . ?
O6 C408 1.408(14) . ?
O6 C405 1.455(13) . ?
C405 C406 1.470(15) . ?
C405 H40K 0.9900 . ?
C405 H40L 0.9900 . ?
C406 C407 1.533(14) . ?
C406 H40M 0.9900 . ?
C406 H40N 0.9900 . ?
C407 C408 1.462(12) . ?
C407 H40O 0.9900 . ?
C407 H40P 0.9900 . ?
C408 H40Q 0.9900 . ?
C408 H40R 0.9900 . ?

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
C7 Si1 C25 112.9(5) . . ?
C7 Si1 C43 110.8(4) . . ?
C25 Si1 C43 109.8(4) . . ?
C7 Si1 C1 104.7(4) . . ?
C25 Si1 C1 108.7(3) . . ?
C43 Si1 C1 109.8(4) . . ?
C42 Si2 C24 116.0(3) . . ?
C42 Si2 C6 106.7(3) . . ?
C24 Si2 C6 106.6(3) . . ?
C42 Si2 C60 108.1(3) . . ?
C24 Si2 C60 109.0(4) . . ?
C6 Si2 C60 110.4(4) . . ?
O1 S1 O2 116.7(5) . . ?
O1 S1 C4 112.8(4) . . ?
O2 S1 C4 109.0(5) . . ?
O1 S1 C1 115.3(5) . . ?
O2 S1 C1 109.0(4) . . ?
C4 S1 C1 91.1(3) . . ?
C3 S2 C6 92.2(3) . . ?
C1 C2 C3 115.9(11) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 H2 122.0 . . ?
C4 C5 C6 116.1(12) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
O11 S11 O12 115.3(11) . . ?
O11 S11 C6 112.7(10) . . ?
O12 S11 C6 111.7(9) . . ?
O11 S11 C4 109.2(10) . . ?
O12 S11 C4 115.7(10) . . ?
C6 S11 C4 89.6(5) . . ?
C3 S12 C1 91.4(5) . . ?
C6 C102 C3 118.3(16) . . ?
C6 C102 H102 120.9 . . ?
C3 C102 H102 120.9 . . ?
C1 C105 C4 120(2) . . ?
C1 C105 H105 120.1 . . ?
C4 C105 H105 120.1 . . ?
C2 C1 S1 111.8(8) . . ?
C105 C1 S12 101.4(13) . . ?
C2 C1 Si1 127.7(8) . . ?
C105 C1 Si1 132.9(13) . . ?
S1 C1 Si1 120.4(4) . . ?
S12 C1 Si1 125.3(4) . . ?
C4 C3 C102 100.4(10) . . ?
C4 C3 S12 129.1(7) . . ?
C102 C3 S12 130.5(9) . . ?
C4 C3 C2 106.8(8) . . ?
C4 C3 S2 117.1(6) . . ?
C2 C3 S2 136.0(6) . . ?
C3 C4 C5 109.3(9) . . ?
C3 C4 C105 97.6(13) . . ?
C3 C4 S11 121.4(7) . . ?
C105 C4 S11 139.3(13) . . ?
C3 C4 S1 113.8(6) . . ?
C5 C4 S1 136.4(8) . . ?
C102 C6 S11 108.9(10) . . ?
C5 C6 S2 104.8(8) . . ?
C102 C6 Si2 133.3(9) . . ?
C5 C6 Si2 131.2(8) . . ?
S11 C6 Si2 116.6(5) . . ?
S2 C6 Si2 124.1(4) . . ?
C8 C7 Si1 120.3(7) . . ?
C8 C7 H7A 107.2 . . ?
Si1 C7 H7A 107.2 . . ?
C8 C7 H7B 107.2 . . ?
Si1 C7 H7B 107.2 . . ?
H7A C7 H7B 106.9 . . ?
C7 C8 C9 113.6(10) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 114.2(10) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 113.1(10) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 118.5(12) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C13 C12 C11 114.8(12) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 116.9(13) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 118.5(12) . . ?
C13 C14 H14A 107.7 . . ?
C15 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
C15 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 C14 121.4(15) . . ?
C16 C15 H15A 107.0 . . ?
C14 C15 H15A 107.0 . . ?
C16 C15 H15B 107.0 . . ?
C14 C15 H15B 107.0 . . ?
H15A C15 H15B 106.7 . . ?
C15 C16 C17 113(2) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 118.2(13) . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
C16 C17 H17B 107.8 . . ?
C18 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 C17 113.1(11) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 113.3(9) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 H20A 107.4 . . ?
C21 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
C21 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C22 C21 C20 115.2(8) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 116.8(6) . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C22 112.9(6) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 Si2 116.7(5) . . ?
C23 C24 H24A 108.1 . . ?
Si2 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
Si2 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 Si1 115.1(5) . . ?
C26 C25 H25A 108.5 . . ?
Si1 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
Si1 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 114.0(6) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.3(7) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.5(7) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 116.4(7) . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 113.4(6) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 116.2(6) . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 113.1(5) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 114.3(6) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 114.7(6) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 112.3(5) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 114.8(5) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 112.6(5) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 114.0(5) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 113.8(5) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 111.6(5) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 114.7(5) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 Si2 117.6(4) . . ?
C41 C42 H42A 107.9 . . ?
Si2 C42 H42A 107.9 . . ?
C41 C42 H42B 107.9 . . ?
Si2 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C44 C43 Si1 116.7(6) . . ?
C44 C43 H43A 108.1 . . ?
Si1 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
Si1 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 114.6(7) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 113.5(8) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 111.6(10) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 117.6(10) . . ?
C46 C47 H47A 107.9 . . ?
C48 C47 H47A 107.9 . . ?
C46 C47 H47B 107.9 . . ?
C48 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C47 C48 C49 115.0(11) . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C49 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 118.5(12) . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C48 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C51 C50 C49 116.8(11) . . ?
C51 C50 H50A 108.1 . . ?
C49 C50 H50A 108.1 . . ?
C51 C50 H50B 108.1 . . ?
C49 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 C52 115.1(11) . . ?
C50 C51 H51A 108.5 . . ?
C52 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 119.5(12) . . ?
C53 C52 H52A 107.4 . . ?
C51 C52 H52A 107.4 . . ?
C53 C52 H52B 107.4 . . ?
C51 C52 H52B 107.4 . . ?
H52A C52 H52B 107.0 . . ?
C52 C53 C54 127.0(13) . . ?
C52 C53 C155 162.0(13) . . ?
C54 C53 C155 49.8(8) . . ?
C52 C53 H53A 105.6 . . ?
C54 C53 H53A 105.6 . . ?
C155 C53 H53A 91.8 . . ?
C52 C53 H53B 105.6 . . ?
C54 C53 H53B 105.6 . . ?
C155 C53 H53B 63.7 . . ?
H53A C53 H53B 106.1 . . ?
C53 C54 C155 85.1(12) . . ?
C53 C54 C55 130.3(14) . . ?
C53 C54 H54A 104.7 . . ?
C55 C54 H54A 104.7 . . ?
C53 C54 H54B 104.7 . . ?
C55 C54 H54B 104.7 . . ?
H54A C54 H54B 105.7 . . ?
C56 C55 C54 98.7(12) . . ?
C56 C55 H55A 112.0 . . ?
C54 C55 H55A 112.0 . . ?
C56 C55 H55B 112.0 . . ?
C54 C55 H55B 112.0 . . ?
H55A C55 H55B 109.7 . . ?
C56 C155 C54 101.9(14) . . ?
C56 C155 C53 147.0(13) . . ?
C54 C155 C53 45.1(7) . . ?
C56 C155 H15C 111.4 . . ?
C54 C155 H15C 111.4 . . ?
C53 C155 H15C 86.8 . . ?
C56 C155 H15D 111.4 . . ?
C54 C155 H15D 111.4 . . ?
C53 C155 H15D 86.3 . . ?
H15C C155 H15D 109.3 . . ?
C55 C56 C57 128.0(10) . . ?
C155 C56 C57 111.6(11) . . ?
C55 C56 H56A 105.3 . . ?
C57 C56 H56A 105.3 . . ?
C55 C56 H56B 105.3 . . ?
C57 C56 H56B 105.3 . . ?
H56A C56 H56B 106.0 . . ?
C58 C57 C56 115.9(8) . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
C56 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 C59 119.0(7) . . ?
C57 C58 H58A 107.6 . . ?
C59 C58 H58A 107.6 . . ?
C57 C58 H58B 107.6 . . ?
C59 C58 H58B 107.6 . . ?
H58A C58 H58B 107.0 . . ?
C60 C59 C58 116.3(7) . . ?
C60 C59 H59A 108.2 . . ?
C58 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C58 C59 H59B 108.2 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 Si2 117.5(5) . . ?
C59 C60 H60A 107.9 . . ?
Si2 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
Si2 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
C225 Si3 C243 109.5(3) . . ?
C225 Si3 C201 108.5(3) . . ?
C243 Si3 C201 108.7(2) . . ?
C225 Si3 C207 113.1(3) . . ?
C243 Si3 C207 112.6(3) . . ?
C201 Si3 C207 104.2(3) . . ?
C242 Si4 C260 111.5(4) . . ?
C242 Si4 C206 108.6(3) . . ?
C260 Si4 C206 107.0(3) . . ?
C242 Si4 C224 107.6(5) . . ?
C260 Si4 C224 112.5(4) . . ?
C206 Si4 C224 109.5(3) . . ?
O3 S3 O4 118.1(4) . . ?
O3 S3 C204 110.7(4) . . ?
O4 S3 C204 111.8(4) . . ?
O3 S3 C201 112.7(4) . . ?
O4 S3 C201 107.8(4) . . ?
C204 S3 C201 92.8(3) . . ?
C203 S4 C206 92.4(3) . . ?
C201 C202 C203 115.2(10) . . ?
C201 C202 H202 122.4 . . ?
C203 C202 H202 122.4 . . ?
C206 C205 C204 112.3(11) . . ?
C206 C205 H205 123.9 . . ?
C204 C205 H205 123.9 . . ?
O13 S13 O14 118.0(12) . . ?
O13 S13 C204 116.6(11) . . ?
O14 S13 C204 109.7(10) . . ?
O13 S13 C206 111.5(10) . . ?
O14 S13 C206 106.7(10) . . ?
C204 S13 C206 90.6(5) . . ?
C203 S14 C201 92.4(5) . . ?
C206 C302 C203 120(2) . . ?
C206 C302 H302 119.8 . . ?
C203 C302 H302 119.8 . . ?
C201 C305 C204 119.0(19) . . ?
C201 C305 H305 120.5 . . ?
C204 C305 H305 120.5 . . ?
C305 C201 S14 104.8(13) . . ?
C202 C201 S3 109.2(8) . . ?
C202 C201 Si3 129.1(8) . . ?
C305 C201 Si3 132.0(13) . . ?
S14 C201 Si3 123.1(4) . . ?
S3 C201 Si3 121.7(3) . . ?
C204 C203 C302 99.5(13) . . ?
C204 C203 C202 107.7(6) . . ?
C204 C203 S14 124.3(5) . . ?
C302 C203 S14 135.9(13) . . ?
C204 C203 S4 117.1(4) . . ?
C202 C203 S4 134.8(6) . . ?
C203 C204 C205 108.0(7) . . ?
C203 C204 C305 99.1(9) . . ?
C203 C204 S13 122.3(5) . . ?
C305 C204 S13 137.1(9) . . ?
C203 C204 S3 114.8(4) . . ?
C205 C204 S3 137.1(7) . . ?
C205 C206 S4 110.1(8) . . ?
C302 C206 S13 106.0(14) . . ?
C302 C206 Si4 132.9(14) . . ?
C205 C206 Si4 127.3(8) . . ?
S4 C206 Si4 122.5(3) . . ?
S13 C206 Si4 121.1(4) . . ?
C208 C207 Si3 115.5(5) . . ?
C208 C207 H20C 108.4 . . ?
Si3 C207 H20C 108.4 . . ?
C208 C207 H20D 108.4 . . ?
Si3 C207 H20D 108.4 . . ?
H20C C207 H20D 107.5 . . ?
C207 C208 C209 114.9(5) . . ?
C207 C208 H20E 108.6 . . ?
C209 C208 H20E 108.6 . . ?
C207 C208 H20F 108.6 . . ?
C209 C208 H20F 108.6 . . ?
H20E C208 H20F 107.5 . . ?
C210 C209 C208 113.7(5) . . ?
C210 C209 H20G 108.8 . . ?
C208 C209 H20G 108.8 . . ?
C210 C209 H20H 108.8 . . ?
C208 C209 H20H 108.8 . . ?
H20G C209 H20H 107.7 . . ?
C209 C210 C211 114.1(6) . . ?
C209 C210 H21C 108.7 . . ?
C211 C210 H21C 108.7 . . ?
C209 C210 H21D 108.7 . . ?
C211 C210 H21D 108.7 . . ?
H21C C210 H21D 107.6 . . ?
C212 C211 C210 115.5(6) . . ?
C212 C211 H21E 108.4 . . ?
C210 C211 H21E 108.4 . . ?
C212 C211 H21F 108.4 . . ?
C210 C211 H21F 108.4 . . ?
H21E C211 H21F 107.5 . . ?
C211 C212 C213 110.7(7) . . ?
C211 C212 H21G 109.5 . . ?
C213 C212 H21G 109.5 . . ?
C211 C212 H21H 109.5 . . ?
C213 C212 H21H 109.5 . . ?
H21G C212 H21H 108.1 . . ?
C214 C213 C212 110.4(8) . . ?
C214 C213 H21I 109.6 . . ?
C212 C213 H21I 109.6 . . ?
C214 C213 H21J 109.6 . . ?
C212 C213 H21J 109.6 . . ?
H21I C213 H21J 108.1 . . ?
C213 C214 C215 110.9(8) . . ?
C213 C214 H21K 109.4 . . ?
C215 C214 H21K 109.4 . . ?
C213 C214 H21L 109.4 . . ?
C215 C214 H21L 109.4 . . ?
H21K C214 H21L 108.0 . . ?
C216 C215 C214 112.9(11) . . ?
C216 C215 H21M 109.0 . . ?
C214 C215 H21M 109.0 . . ?
C216 C215 H21N 109.0 . . ?
C214 C215 H21N 109.0 . . ?
H21M C215 H21N 107.8 . . ?
C215 C216 C217 113.4(14) . . ?
C215 C216 H21O 108.9 . . ?
C217 C216 H21O 108.9 . . ?
C215 C216 H21P 108.9 . . ?
C217 C216 H21P 108.9 . . ?
H21O C216 H21P 107.7 . . ?
C218 C217 C216 113.6(13) . . ?
C218 C217 H21Q 108.8 . . ?
C216 C217 H21Q 108.8 . . ?
C218 C217 H21R 108.8 . . ?
C216 C217 H21R 108.8 . . ?
H21Q C217 H21R 107.7 . . ?
C217 C218 C219 119.0(12) . . ?
C217 C218 H21S 107.6 . . ?
C219 C218 H21S 107.6 . . ?
C217 C218 H21T 107.6 . . ?
C219 C218 H21T 107.6 . . ?
H21S C218 H21T 107.0 . . ?
C220 C219 C218 114.4(10) . . ?
C220 C219 H21U 108.7 . . ?
C218 C219 H21U 108.7 . . ?
C220 C219 H21V 108.7 . . ?
C218 C219 H21V 108.7 . . ?
H21U C219 H21V 107.6 . . ?
C219 C220 C221 118.4(9) . . ?
C219 C220 H22C 107.7 . . ?
C221 C220 H22C 107.7 . . ?
C219 C220 H22D 107.7 . . ?
C221 C220 H22D 107.7 . . ?
H22C C220 H22D 107.1 . . ?
C222 C221 C220 113.5(8) . . ?
C222 C221 H22E 108.9 . . ?
C220 C221 H22E 108.9 . . ?
C222 C221 H22F 108.9 . . ?
C220 C221 H22F 108.9 . . ?
H22E C221 H22F 107.7 . . ?
C223 C222 C221 111.7(8) . . ?
C223 C222 H22G 109.3 . . ?
C221 C222 H22G 109.3 . . ?
C223 C222 H22H 109.3 . . ?
C221 C222 H22H 109.3 . . ?
H22G C222 H22H 107.9 . . ?
C222 C223 C224 113.5(8) . . ?
C222 C223 H22I 108.9 . . ?
C224 C223 H22I 108.9 . . ?
C222 C223 H22J 108.9 . . ?
C224 C223 H22J 108.9 . . ?
H22I C223 H22J 107.7 . . ?
C223 C224 Si4 120.6(6) . . ?
C223 C224 H22K 107.2 . . ?
Si4 C224 H22K 107.2 . . ?
C223 C224 H22L 107.2 . . ?
Si4 C224 H22L 107.2 . . ?
H22K C224 H22L 106.8 . . ?
C226 C225 Si3 115.0(5) . . ?
C226 C225 H22M 108.5 . . ?
Si3 C225 H22M 108.5 . . ?
C226 C225 H22N 108.5 . . ?
Si3 C225 H22N 108.5 . . ?
H22M C225 H22N 107.5 . . ?
C227 C226 C225 112.8(6) . . ?
C227 C226 H22O 109.0 . . ?
C225 C226 H22O 109.0 . . ?
C227 C226 H22P 109.0 . . ?
C225 C226 H22P 109.0 . . ?
H22O C226 H22P 107.8 . . ?
C226 C227 C228 114.5(7) . . ?
C226 C227 H22Q 108.6 . . ?
C228 C227 H22Q 108.6 . . ?
C226 C227 H22R 108.6 . . ?
C228 C227 H22R 108.6 . . ?
H22Q C227 H22R 107.6 . . ?
C229 C228 C227 117.0(8) . . ?
C229 C228 H22S 108.1 . . ?
C227 C228 H22S 108.1 . . ?
C229 C228 H22T 108.1 . . ?
C227 C228 H22T 108.1 . . ?
H22S C228 H22T 107.3 . . ?
C228 C229 C230 114.6(7) . . ?
C228 C229 H22U 108.6 . . ?
C230 C229 H22U 108.6 . . ?
C228 C229 H22V 108.6 . . ?
C230 C229 H22V 108.6 . . ?
H22U C229 H22V 107.6 . . ?
C229 C230 C231 109.3(8) . . ?
C229 C230 H23C 109.8 . . ?
C231 C230 H23C 109.8 . . ?
C229 C230 H23D 109.8 . . ?
C231 C230 H23D 109.8 . . ?
H23C C230 H23D 108.3 . . ?
C232 C231 C230 116.7(10) . . ?
C232 C231 H23E 108.1 . . ?
C230 C231 H23E 108.1 . . ?
C232 C231 H23F 108.1 . . ?
C230 C231 H23F 108.1 . . ?
H23E C231 H23F 107.3 . . ?
C231 C232 C233 114.9(9) . . ?
C231 C232 H23G 108.6 . . ?
C233 C232 H23G 108.6 . . ?
C231 C232 H23H 108.6 . . ?
C233 C232 H23H 108.6 . . ?
H23G C232 H23H 107.5 . . ?
C232 C233 C234 116.6(9) . . ?
C232 C233 H23I 108.1 . . ?
C234 C233 H23I 108.1 . . ?
C232 C233 H23J 108.1 . . ?
C234 C233 H23J 108.1 . . ?
H23I C233 H23J 107.3 . . ?
C235 C234 C233 125.4(16) . . ?
C235 C234 H23K 106.0 . . ?
C233 C234 H23K 106.0 . . ?
C235 C234 H23L 106.0 . . ?
C233 C234 H23L 106.0 . . ?
H23K C234 H23L 106.3 . . ?
C234 C235 C236 114(2) . . ?
C234 C235 H23M 108.7 . . ?
C236 C235 H23M 108.7 . . ?
C234 C235 H23N 108.7 . . ?
C236 C235 H23N 108.7 . . ?
H23M C235 H23N 107.6 . . ?
C237 C236 C235 141(2) . . ?
C237 C236 H23O 101.6 . . ?
C235 C236 H23O 101.6 . . ?
C237 C236 H23P 101.6 . . ?
C235 C236 H23P 101.6 . . ?
H23O C236 H23P 104.6 . . ?
C236 C237 C238 126(3) . . ?
C236 C237 H23Q 105.9 . . ?
C238 C237 H23Q 105.9 . . ?
C236 C237 H23R 105.9 . . ?
C238 C237 H23R 105.9 . . ?
H23Q C237 H23R 106.3 . . ?
C239 C238 C237 121(2) . . ?
C239 C238 H23S 107.0 . . ?
C237 C238 H23S 107.0 . . ?
C239 C238 H23T 107.0 . . ?
C237 C238 H23T 107.0 . . ?
H23S C238 H23T 106.8 . . ?
C238 C239 C240 113.5(15) . . ?
C238 C239 H23U 108.9 . . ?
C240 C239 H23U 108.9 . . ?
C238 C239 H23V 108.9 . . ?
C240 C239 H23V 108.9 . . ?
H23U C239 H23V 107.7 . . ?
C241 C240 C239 132.0(16) . . ?
C241 C240 H24C 104.2 . . ?
C239 C240 H24C 104.2 . . ?
C241 C240 H24D 104.2 . . ?
C239 C240 H24D 104.2 . . ?
H24C C240 H24D 105.5 . . ?
C240 C241 C242 123.9(14) . . ?
C240 C241 H24E 106.4 . . ?
C242 C241 H24E 106.4 . . ?
C240 C241 H24F 106.4 . . ?
C242 C241 H24F 106.4 . . ?
H24E C241 H24F 106.4 . . ?
C241 C242 Si4 114.0(10) . . ?
C241 C242 H24G 108.8 . . ?
Si4 C242 H24G 108.8 . . ?
C241 C242 H24H 108.8 . . ?
Si4 C242 H24H 108.8 . . ?
H24G C242 H24H 107.7 . . ?
C244 C243 Si3 115.5(4) . . ?
C244 C243 H24I 108.4 . . ?
Si3 C243 H24I 108.4 . . ?
C244 C243 H24J 108.4 . . ?
Si3 C243 H24J 108.4 . . ?
H24I C243 H24J 107.5 . . ?
C245 C244 C243 114.3(5) . . ?
C245 C244 H24K 108.7 . . ?
C243 C244 H24K 108.7 . . ?
C245 C244 H24L 108.7 . . ?
C243 C244 H24L 108.7 . . ?
H24K C244 H24L 107.6 . . ?
C244 C245 C246 113.7(5) . . ?
C244 C245 H24M 108.8 . . ?
C246 C245 H24M 108.8 . . ?
C244 C245 H24N 108.8 . . ?
C246 C245 H24N 108.8 . . ?
H24M C245 H24N 107.7 . . ?
C245 C246 C247 113.8(5) . . ?
C245 C246 H24O 108.8 . . ?
C247 C246 H24O 108.8 . . ?
C245 C246 H24P 108.8 . . ?
C247 C246 H24P 108.8 . . ?
H24O C246 H24P 107.7 . . ?
C248 C247 C246 114.3(5) . . ?
C248 C247 H24Q 108.7 . . ?
C246 C247 H24Q 108.7 . . ?
C248 C247 H24R 108.7 . . ?
C246 C247 H24R 108.7 . . ?
H24Q C247 H24R 107.6 . . ?
C247 C248 C249 115.2(5) . . ?
C247 C248 H24S 108.5 . . ?
C249 C248 H24S 108.5 . . ?
C247 C248 H24T 108.5 . . ?
C249 C248 H24T 108.5 . . ?
H24S C248 H24T 107.5 . . ?
C250 C249 C248 114.4(6) . . ?
C250 C249 H24U 108.7 . . ?
C248 C249 H24U 108.7 . . ?
C250 C249 H24V 108.7 . . ?
C248 C249 H24V 108.7 . . ?
H24U C249 H24V 107.6 . . ?
C249 C250 C251 111.5(6) . . ?
C249 C250 H25C 109.3 . . ?
C251 C250 H25C 109.3 . . ?
C249 C250 H25D 109.3 . . ?
C251 C250 H25D 109.3 . . ?
H25C C250 H25D 108.0 . . ?
C252 C251 C250 113.8(6) . . ?
C252 C251 H25E 108.8 . . ?
C250 C251 H25E 108.8 . . ?
C252 C251 H25F 108.8 . . ?
C250 C251 H25F 108.8 . . ?
H25E C251 H25F 107.7 . . ?
C253 C252 C251 113.2(6) . . ?
C253 C252 H25G 108.9 . . ?
C251 C252 H25G 108.9 . . ?
C253 C252 H25H 108.9 . . ?
C251 C252 H25H 108.9 . . ?
H25G C252 H25H 107.8 . . ?
C254 C253 C252 114.3(6) . . ?
C254 C253 H25I 108.7 . . ?
C252 C253 H25I 108.7 . . ?
C254 C253 H25J 108.7 . . ?
C252 C253 H25J 108.7 . . ?
H25I C253 H25J 107.6 . . ?
C253 C254 C255 114.3(6) . . ?
C253 C254 H25K 108.7 . . ?
C255 C254 H25K 108.7 . . ?
C253 C254 H25L 108.7 . . ?
C255 C254 H25L 108.7 . . ?
H25K C254 H25L 107.6 . . ?
C256 C255 C254 115.3(6) . . ?
C256 C255 H25M 108.4 . . ?
C254 C255 H25M 108.4 . . ?
C256 C255 H25N 108.4 . . ?
C254 C255 H25N 108.4 . . ?
H25M C255 H25N 107.5 . . ?
C255 C256 C257 115.1(6) . . ?
C255 C256 H25O 108.5 . . ?
C257 C256 H25O 108.5 . . ?
C255 C256 H25P 108.5 . . ?
C257 C256 H25P 108.5 . . ?
H25O C256 H25P 107.5 . . ?
C258 C257 C256 114.0(6) . . ?
C258 C257 H25Q 108.7 . . ?
C256 C257 H25Q 108.7 . . ?
C258 C257 H25R 108.7 . . ?
C256 C257 H25R 108.7 . . ?
H25Q C257 H25R 107.6 . . ?
C259 C258 C257 116.4(6) . . ?
C259 C258 H25S 108.2 . . ?
C257 C258 H25S 108.2 . . ?
C259 C258 H25T 108.2 . . ?
C257 C258 H25T 108.2 . . ?
H25S C258 H25T 107.3 . . ?
C258 C259 C260 112.8(6) . . ?
C258 C259 H25U 109.0 . . ?
C260 C259 H25U 109.0 . . ?
C258 C259 H25V 109.0 . . ?
C260 C259 H25V 109.0 . . ?
H25U C259 H25V 107.8 . . ?
C259 C260 Si4 117.3(5) . . ?
C259 C260 H26C 108.0 . . ?
Si4 C260 H26C 108.0 . . ?
C259 C260 H26D 108.0 . . ?
Si4 C260 H26D 108.0 . . ?
H26C C260 H26D 107.2 . . ?
C404 O5 C401 108.3(11) . . ?
C402 C401 O5 102.5(11) . . ?
C402 C401 H40C 111.3 . . ?
O5 C401 H40C 111.3 . . ?
C402 C401 H40D 111.3 . . ?
O5 C401 H40D 111.3 . . ?
H40C C401 H40D 109.2 . . ?
C401 C402 C403 108.0(12) . . ?
C401 C402 H40E 110.1 . . ?
C403 C402 H40E 110.1 . . ?
C401 C402 H40F 110.1 . . ?
C403 C402 H40F 110.1 . . ?
H40E C402 H40F 108.4 . . ?
C404 C403 C402 106.9(12) . . ?
C404 C403 H40G 110.3 . . ?
C402 C403 H40G 110.3 . . ?
C404 C403 H40H 110.3 . . ?
C402 C403 H40H 110.3 . . ?
H40G C403 H40H 108.6 . . ?
O5 C404 C403 109.0(12) . . ?
O5 C404 H40I 109.9 . . ?
C403 C404 H40I 109.9 . . ?
O5 C404 H40J 109.9 . . ?
C403 C404 H40J 109.9 . . ?
H40I C404 H40J 108.3 . . ?
C408 O6 C405 106.5(7) . . ?
O6 C405 C406 106.4(9) . . ?
O6 C405 H40K 110.5 . . ?
C406 C405 H40K 110.5 . . ?
O6 C405 H40L 110.4 . . ?
C406 C405 H40L 110.5 . . ?
H40K C405 H40L 108.6 . . ?
C405 C406 C407 106.5(8) . . ?
C405 C406 H40M 110.4 . . ?
C407 C406 H40M 110.4 . . ?
C405 C406 H40N 110.4 . . ?
C407 C406 H40N 110.4 . . ?
H40M C406 H40N 108.6 . . ?
C408 C407 C406 101.5(9) . . ?
C408 C407 H40O 111.5 . . ?
C406 C407 H40O 111.5 . . ?
C408 C407 H40P 111.5 . . ?
C406 C407 H40P 111.5 . . ?
H40O C407 H40P 109.3 . . ?
O6 C408 C407 107.7(8) . . ?
O6 C408 H40Q 110.2 . . ?
C407 C408 H40Q 110.2 . . ?
O6 C408 H40R 110.2 . . ?
C407 C408 H40R 110.2 . . ?
H40Q C408 H40R 108.5 . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF:methanol=4:1 mixture'
_chemical_compound_source        no
_exptl_crystal_preparation       Luminescent,dielectric
