# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_2knt
_database_code_depnum_ccdc_archive 'CCDC 1570763'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 O4 Si2'
_chemical_formula_weight         490.73

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.3944(11)
_cell_length_b                   14.3259(18)
_cell_length_c                   11.7204(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.646(2)
_cell_angle_gamma                90.00
_cell_volume                     1409.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2608
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.92

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7553
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2627
_reflns_number_gt                2179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0724P)²+0.1536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2627
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.03740(5) 0.17332(3) 0.35713(4) 0.04652(18) Uani 1 1 d . . .
O2 O 0.23263(14) 0.07684(10) 0.39849(9) 0.0603(4) Uani 1 1 d . . .
C9 C 0.45485(17) -0.02027(11) 0.38844(12) 0.0395(4) Uani 1 1 d . . .
C8 C 0.59009(18) -0.06164(11) 0.43621(12) 0.0414(4) Uani 1 1 d . . .
H8 H 0.6501 -0.1032 0.3934 0.050 Uiso 1 1 calc R . .
C11 C 0.11713(19) 0.12771(13) 0.46169(14) 0.0476(4) Uani 1 1 d . . .
H11A H 0.1676 0.1792 0.5018 0.057 Uiso 1 1 calc R . .
H11B H 0.0674 0.0873 0.5173 0.057 Uiso 1 1 calc R . .
C7 C 0.4049(2) -0.04766(12) 0.26954(13) 0.0456(4) Uani 1 1 d . . .
C6 C 0.38896(18) 0.02511(11) 0.18001(12) 0.0414(4) Uani 1 1 d . . .
O1 O 0.3849(2) -0.12988(9) 0.24779(11) 0.0783(5) Uani 1 1 d . . .
C5 C 0.46022(19) 0.11179(12) 0.19215(14) 0.0474(4) Uani 1 1 d . . .
H5 H 0.5109 0.1272 0.2606 0.057 Uiso 1 1 calc R . .
C10 C 0.36450(18) 0.04112(11) 0.45267(13) 0.0419(4) Uani 1 1 d . . .
C4 C 0.4569(2) 0.17556(13) 0.10390(16) 0.0585(5) Uani 1 1 d . . .
H4 H 0.5069 0.2331 0.1124 0.070 Uiso 1 1 calc R . .
C1 C 0.3103(2) 0.00402(13) 0.07856(14) 0.0543(4) Uani 1 1 d . . .
H1 H 0.2611 -0.0537 0.0692 0.065 Uiso 1 1 calc R . .
C2 C 0.3050(3) 0.06881(15) -0.00857(15) 0.0652(5) Uani 1 1 d . . .
H2 H 0.2505 0.0548 -0.0760 0.078 Uiso 1 1 calc R . .
C12 C -0.0928(3) 0.07814(16) 0.25760(19) 0.0764(6) Uani 1 1 d . . .
H12A H -0.1711 0.1005 0.2039 0.115 Uiso 1 1 calc R . .
H12B H -0.1360 0.0268 0.2998 0.115 Uiso 1 1 calc R . .
H12C H 0.0000 0.0578 0.2175 0.115 Uiso 1 1 calc R . .
C14 C -0.2094(2) 0.21094(17) 0.44337(19) 0.0730(6) Uani 1 1 d . . .
H14A H -0.1743 0.2551 0.4998 0.110 Uiso 1 1 calc R . .
H14B H -0.2550 0.1577 0.4804 0.110 Uiso 1 1 calc R . .
H14C H -0.2879 0.2395 0.3945 0.110 Uiso 1 1 calc R . .
C3 C 0.3793(3) 0.15366(15) 0.00331(16) 0.0645(5) Uani 1 1 d . . .
H3 H 0.3772 0.1963 -0.0565 0.077 Uiso 1 1 calc R . .
C13 C 0.0478(3) 0.27168(17) 0.2760(2) 0.0814(7) Uani 1 1 d . . .
H13A H -0.0266 0.2911 0.2179 0.122 Uiso 1 1 calc R . .
H13B H 0.1452 0.2522 0.2411 0.122 Uiso 1 1 calc R . .
H13C H 0.0690 0.3229 0.3267 0.122 Uiso 1 1 calc R . .


_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 C13 1.849(2) . ?
Si1 C12 1.850(2) . ?
Si1 C14 1.852(2) . ?
Si1 C11 1.8909(16) . ?
O2 C10 1.3691(18) . ?
O2 C11 1.4269(19) . ?
C9 C10 1.389(2) . ?
C9 C8 1.393(2) . ?
C9 C7 1.503(2) . ?
C8 C10 1.384(2) 3_656 ?
C8 H8 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 O1 1.216(2) . ?
C7 C6 1.484(2) . ?
C6 C5 1.385(2) . ?
C6 C1 1.387(2) . ?
C5 C4 1.380(2) . ?
C5 H5 0.9300 . ?
C10 C8 1.384(2) 3_656 ?
C4 C3 1.377(3) . ?
C4 H4 0.9300 . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(3) . ?
C2 H2 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 H3 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
C13 Si1 C12 109.46(12) . . ?
C13 Si1 C14 111.56(11) . . ?
C12 Si1 C14 111.51(11) . . ?
C13 Si1 C11 109.29(9) . . ?
C12 Si1 C11 108.65(9) . . ?
C14 Si1 C11 106.27(9) . . ?
C10 O2 C11 120.05(12) . . ?
C10 C9 C8 119.96(14) . . ?
C10 C9 C7 121.30(13) . . ?
C8 C9 C7 118.66(13) . . ?
C10 C8 C9 120.16(14) 3_656 . ?
C10 C8 H8 119.9 3_656 . ?
C9 C8 H8 119.9 . . ?
O2 C11 Si1 107.77(10) . . ?
O2 C11 H11A 110.2 . . ?
Si1 C11 H11A 110.2 . . ?
O2 C11 H11B 110.2 . . ?
Si1 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O1 C7 C6 121.40(14) . . ?
O1 C7 C9 118.92(14) . . ?
C6 C7 C9 119.61(14) . . ?
C5 C6 C1 118.97(15) . . ?
C5 C6 C7 121.47(14) . . ?
C1 C6 C7 119.42(15) . . ?
C4 C5 C6 120.76(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
O2 C10 C8 124.72(14) . 3_656 ?
O2 C10 C9 115.40(13) . . ?
C8 C10 C9 119.88(14) 3_656 . ?
C3 C4 C5 119.76(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C2 C1 C6 119.92(18) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.63(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 C4 119.92(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_4knt
_database_code_depnum_ccdc_archive 'CCDC 1570764'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 O4 Si2'
_chemical_formula_weight         739.00

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.7637(12)
_cell_length_b                   12.6947(14)
_cell_length_c                   13.4413(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.205(2)
_cell_angle_gamma                90.00
_cell_volume                     2005.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5885
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9367
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10659
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3720
_reflns_number_gt                3298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0755P)²+0.3626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.09492(3) 0.17642(3) 0.07905(3) 0.03941(17) Uani 1 1 d . . .
O1 O 0.31032(8) 0.10004(9) 0.07007(7) 0.0466(3) Uani 1 1 d . . .
C8 C 0.50601(11) 0.06490(11) 0.08360(9) 0.0352(3) Uani 1 1 d . . .
C13 C 0.14793(12) 0.30942(11) 0.11870(11) 0.0395(3) Uani 1 1 d . . .
C9 C 0.60333(11) 0.01700(11) 0.04955(10) 0.0373(3) Uani 1 1 d . . .
H9 H 0.6729 0.0289 0.0828 0.045 Uiso 1 1 calc R . .
C1 C 0.46119(12) 0.11089(12) 0.26515(10) 0.0427(3) Uani 1 1 d . . .
C10 C 0.40171(11) 0.04827(11) 0.03327(10) 0.0363(3) Uani 1 1 d . . .
O2 O 0.58204(12) 0.21211(11) 0.16778(9) 0.0670(4) Uani 1 1 d . . .
C7 C 0.51923(12) 0.13711(12) 0.17228(10) 0.0402(3) Uani 1 1 d . . .
C11 C 0.20647(12) 0.10218(14) 0.01006(12) 0.0486(4) Uani 1 1 d . . .
H11A H 0.1807 0.0308 -0.0035 0.058 Uiso 1 1 calc R . .
H11B H 0.2194 0.1365 -0.0530 0.058 Uiso 1 1 calc R . .
C20 C -0.02177(14) 0.17952(14) -0.11167(13) 0.0539(4) Uani 1 1 d . . .
H20 H 0.0493 0.1672 -0.1374 0.065 Uiso 1 1 calc R . .
C19 C -0.03130(12) 0.18922(11) -0.00954(12) 0.0424(3) Uani 1 1 d . . .
C6 C 0.46527(16) 0.18325(16) 0.34321(13) 0.0585(5) Uani 1 1 d . . .
H6 H 0.5007 0.2480 0.3353 0.070 Uiso 1 1 calc R . .
C18 C 0.24278(14) 0.31663(13) 0.18341(12) 0.0507(4) Uani 1 1 d . . .
H18 H 0.2795 0.2553 0.2048 0.061 Uiso 1 1 calc R . .
C14 C 0.09546(14) 0.40345(13) 0.09061(13) 0.0537(4) Uani 1 1 d . . .
H14 H 0.0317 0.4017 0.0475 0.064 Uiso 1 1 calc R . .
C23 C -0.23322(14) 0.22058(15) -0.03997(16) 0.0637(5) Uani 1 1 d . . .
H23 H -0.3042 0.2360 -0.0154 0.076 Uiso 1 1 calc R . .
C24 C -0.13986(14) 0.20941(14) 0.02500(15) 0.0567(4) Uani 1 1 d . . .
H24 H -0.1495 0.2155 0.0931 0.068 Uiso 1 1 calc R . .
C17 C 0.28363(15) 0.41302(15) 0.21660(13) 0.0592(5) Uani 1 1 d . . .
H17 H 0.3478 0.4158 0.2591 0.071 Uiso 1 1 calc R . .
C2 C 0.40896(16) 0.01485(15) 0.27812(13) 0.0602(5) Uani 1 1 d . . .
H2 H 0.4056 -0.0337 0.2263 0.072 Uiso 1 1 calc R . .
C21 C -0.11642(17) 0.18789(15) -0.17638(15) 0.0634(5) Uani 1 1 d . . .
H21 H -0.1083 0.1791 -0.2444 0.076 Uiso 1 1 calc R . .
C15 C 0.13574(17) 0.49945(14) 0.12521(14) 0.0624(5) Uani 1 1 d . . .
H15 H 0.0983 0.5612 0.1061 0.075 Uiso 1 1 calc R . .
C22 C -0.22133(15) 0.20884(14) -0.14088(16) 0.0617(5) Uani 1 1 d . . .
H22 H -0.2842 0.2151 -0.1845 0.074 Uiso 1 1 calc R . .
C16 C 0.23039(16) 0.50421(14) 0.18739(14) 0.0611(5) Uani 1 1 d . . .
H16 H 0.2583 0.5690 0.2096 0.073 Uiso 1 1 calc R . .
C5 C 0.4171(2) 0.1591(2) 0.43176(15) 0.0832(7) Uani 1 1 d . . .
H5 H 0.4193 0.2077 0.4835 0.100 Uiso 1 1 calc R . .
C12 C 0.06138(18) 0.10042(15) 0.19179(15) 0.0658(5) Uani 1 1 d . . .
H12A H 0.1291 0.0922 0.2332 0.099 Uiso 1 1 calc R . .
H12B H 0.0326 0.0323 0.1726 0.099 Uiso 1 1 calc R . .
H12C H 0.0050 0.1374 0.2280 0.099 Uiso 1 1 calc R . .
C3 C 0.3615(2) -0.0095(2) 0.36788(16) 0.0886(7) Uani 1 1 d . . .
H3 H 0.3270 -0.0746 0.3767 0.106 Uiso 1 1 calc R . .
C4 C 0.3656(2) 0.0632(3) 0.44401(16) 0.0976(8) Uani 1 1 d . . .
H4 H 0.3332 0.0471 0.5042 0.117 Uiso 1 1 calc R . .


_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 C12 1.8517(19) . ?
Si1 C13 1.8702(15) . ?
Si1 C19 1.8744(15) . ?
Si1 C11 1.8877(15) . ?
O1 C10 1.3687(16) . ?
O1 C11 1.4381(17) . ?
C8 C9 1.3894(19) . ?
C8 C10 1.3943(18) . ?
C8 C7 1.5070(19) . ?
C13 C14 1.389(2) . ?
C13 C18 1.391(2) . ?
C9 C10 1.3871(18) 3_655 ?
C9 H9 0.9300 . ?
C1 C2 1.379(3) . ?
C1 C6 1.394(2) . ?
C1 C7 1.483(2) . ?
C10 C9 1.3871(18) 3_655 ?
O2 C7 1.2082(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C20 C19 1.387(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9300 . ?
C19 C24 1.399(2) . ?
C6 C5 1.373(3) . ?
C6 H6 0.9300 . ?
C18 C17 1.382(2) . ?
C18 H18 0.9300 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C23 C22 1.377(3) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C17 C16 1.367(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C21 C22 1.366(3) . ?
C21 H21 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C16 H16 0.9300 . ?
C5 C4 1.373(4) . ?
C5 H5 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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
C12 Si1 C13 108.44(8) . . ?
C12 Si1 C19 112.12(8) . . ?
C13 Si1 C19 110.49(7) . . ?
C12 Si1 C11 108.42(9) . . ?
C13 Si1 C11 111.12(7) . . ?
C19 Si1 C11 106.25(7) . . ?
C10 O1 C11 117.94(10) . . ?
C9 C8 C10 119.66(12) . . ?
C9 C8 C7 117.75(12) . . ?
C10 C8 C7 122.55(12) . . ?
C14 C13 C18 116.78(14) . . ?
C14 C13 Si1 123.95(11) . . ?
C18 C13 Si1 119.22(11) . . ?
C10 C9 C8 121.03(12) 3_655 . ?
C10 C9 H9 119.5 3_655 . ?
C8 C9 H9 119.5 . . ?
C2 C1 C6 119.34(16) . . ?
C2 C1 C7 121.75(14) . . ?
C6 C1 C7 118.81(15) . . ?
O1 C10 C9 124.54(12) . 3_655 ?
O1 C10 C8 116.15(11) . . ?
C9 C10 C8 119.31(12) 3_655 . ?
O2 C7 C1 121.41(13) . . ?
O2 C7 C8 118.97(13) . . ?
C1 C7 C8 119.49(13) . . ?
O1 C11 Si1 108.99(9) . . ?
O1 C11 H11A 109.9 . . ?
Si1 C11 H11A 109.9 . . ?
O1 C11 H11B 109.9 . . ?
Si1 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C19 C20 C21 121.27(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C19 C24 117.01(14) . . ?
C20 C19 Si1 121.93(12) . . ?
C24 C19 Si1 121.06(13) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C17 C18 C13 121.37(15) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C15 C14 C13 121.56(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C22 C23 C24 120.15(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.45(17) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C16 C17 C18 120.49(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C1 C2 C3 120.29(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C22 C21 C20 120.58(19) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C16 C15 C14 120.35(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C21 C22 C23 119.50(16) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C17 C16 C15 119.44(16) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_5knt
_database_code_depnum_ccdc_archive 'CCDC 1570805'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 O4 Si2'
_chemical_formula_weight         574.89

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0255(8)
_cell_length_b                   15.7261(15)
_cell_length_c                   15.9887(15)
_cell_angle_alpha                111.511(2)
_cell_angle_beta                 104.200(2)
_cell_angle_gamma                100.188(2)
_cell_volume                     1738.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3362
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.66

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9358
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9470
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6360
_reflns_number_gt                4935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1515P)²+0.4333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6360
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.73513(11) 0.56237(6) 0.36774(5) 0.0608(3) Uani 1 1 d . . .
O4 O 0.6118(4) 0.50588(16) 0.17928(13) 0.0829(7) Uani 1 1 d . . .
C12 C 0.7366(4) 0.33801(18) 0.08001(18) 0.0559(6) Uani 1 1 d . . .
C9 C 0.5576(4) 0.5075(2) 0.09242(17) 0.0588(7) Uani 1 1 d . . .
C10 C 0.5257(3) 0.42105(18) 0.01513(17) 0.0536(6) Uani 1 1 d . . .
C8 C 0.5323(4) 0.58618(19) 0.07697(18) 0.0593(7) Uani 1 1 d . . .
H8 H 0.5544 0.6442 0.1287 0.071 Uiso 1 1 calc R . .
C7 C 0.6332(5) 0.5869(2) 0.26186(19) 0.0698(8) Uani 1 1 d . . .
H7A H 0.5177 0.5977 0.2615 0.084 Uiso 1 1 calc R . .
H7B H 0.7120 0.6432 0.2650 0.084 Uiso 1 1 calc R . .
C11 C 0.5520(4) 0.33516(19) 0.03108(19) 0.0590(6) Uani 1 1 d . . .
O2 O 0.4243(3) 0.26438(17) 0.0010(2) 0.0968(8) Uani 1 1 d . . .
C2 C 0.7018(5) 0.6524(2) 0.4741(2) 0.0730(8) Uani 1 1 d . . .
C17 C 0.8848(4) 0.4044(2) 0.0895(2) 0.0714(8) Uani 1 1 d . . .
H17 H 0.8697 0.4500 0.0666 0.086 Uiso 1 1 calc R . .
C13 C 0.7609(5) 0.2711(2) 0.1162(2) 0.0722(8) Uani 1 1 d . . .
H13 H 0.6620 0.2258 0.1107 0.087 Uiso 1 1 calc R . .
C14 C 0.9339(6) 0.2728(3) 0.1606(3) 0.0922(12) Uani 1 1 d . . .
H14 H 0.9507 0.2285 0.1851 0.111 Uiso 1 1 calc R . .
C1 C 0.7979(7) 0.6427(3) 0.5645(2) 0.1068(14) Uani 1 1 d . . .
H1A H 0.9218 0.6484 0.5704 0.160 Uiso 1 1 calc R . .
H1B H 0.7410 0.5813 0.5599 0.160 Uiso 1 1 calc R . .
H1C H 0.7910 0.6922 0.6195 0.160 Uiso 1 1 calc R . .
C6 C 0.6284(7) 0.4371(3) 0.3416(3) 0.1013(13) Uani 1 1 d . . .
H6A H 0.6304 0.3952 0.2808 0.152 Uiso 1 1 calc R . .
H6B H 0.5061 0.4293 0.3400 0.152 Uiso 1 1 calc R . .
H6C H 0.6933 0.4219 0.3905 0.152 Uiso 1 1 calc R . .
C15 C 1.0784(6) 0.3381(3) 0.1685(3) 0.1021(14) Uani 1 1 d . . .
H15 H 1.1936 0.3382 0.1984 0.123 Uiso 1 1 calc R . .
C16 C 1.0569(5) 0.4039(3) 0.1330(3) 0.0975(12) Uani 1 1 d . . .
H16 H 1.1569 0.4481 0.1379 0.117 Uiso 1 1 calc R . .
C3 C 0.7758(6) 0.7539(2) 0.4846(3) 0.1012(13) Uani 1 1 d . . .
H3A H 0.7720 0.7995 0.5431 0.152 Uiso 1 1 calc R . .
H3B H 0.7038 0.7614 0.4316 0.152 Uiso 1 1 calc R . .
H3C H 0.8979 0.7643 0.4855 0.152 Uiso 1 1 calc R . .
C5 C 0.9776(5) 0.5772(4) 0.3848(3) 0.1098(14) Uani 1 1 d . . .
H5A H 1.0316 0.5644 0.4378 0.165 Uiso 1 1 calc R . .
H5B H 1.0364 0.6416 0.3976 0.165 Uiso 1 1 calc R . .
H5C H 0.9902 0.5334 0.3280 0.165 Uiso 1 1 calc R . .
C4 C 0.4986(6) 0.6337(4) 0.4592(3) 0.1165(15) Uani 1 1 d . . .
H4A H 0.4499 0.5712 0.4546 0.175 Uiso 1 1 calc R . .
H4B H 0.4380 0.6372 0.4013 0.175 Uiso 1 1 calc R . .
H4C H 0.4818 0.6810 0.5123 0.175 Uiso 1 1 calc R . .
Si2 Si 0.18885(12) 0.81134(6) 0.21471(6) 0.0656(3) Uani 1 1 d . . .
O3 O 0.1183(2) 0.93332(12) 0.13421(12) 0.0562(5) Uani 1 1 d . . .
C26 C 0.0564(3) 0.96189(16) 0.06423(16) 0.0451(5) Uani 1 1 d . . .
C27 C 0.1417(3) 1.05615(15) 0.08468(16) 0.0442(5) Uani 1 1 d . . .
C25 C -0.0844(3) 0.90590(16) -0.02104(17) 0.0464(5) Uani 1 1 d . . .
H25 H -0.1405 0.8427 -0.0355 0.056 Uiso 1 1 calc R . .
C28 C 0.2945(3) 1.11780(17) 0.17670(18) 0.0526(6) Uani 1 1 d . . .
C29 C 0.4662(3) 1.09374(18) 0.19281(18) 0.0534(6) Uani 1 1 d . . .
C24 C 0.0606(4) 0.83402(19) 0.1131(2) 0.0622(7) Uani 1 1 d . . .
H24A H 0.0802 0.7962 0.0550 0.075 Uiso 1 1 calc R . .
H24B H -0.0672 0.8145 0.1028 0.075 Uiso 1 1 calc R . .
O1 O 0.2774(3) 1.18845(16) 0.23427(16) 0.0924(8) Uani 1 1 d . . .
C30 C 0.4969(4) 1.0220(2) 0.1213(2) 0.0679(8) Uani 1 1 d . . .
H30 H 0.4068 0.9864 0.0621 0.082 Uiso 1 1 calc R . .
C19 C 0.1595(5) 0.8829(2) 0.3304(2) 0.0794(9) Uani 1 1 d . . .
C22 C 0.0944(6) 0.6796(2) 0.1756(3) 0.0976(12) Uani 1 1 d . . .
H22A H 0.1588 0.6616 0.2223 0.146 Uiso 1 1 calc R . .
H22B H 0.1067 0.6449 0.1152 0.146 Uiso 1 1 calc R . .
H22C H -0.0306 0.6650 0.1695 0.146 Uiso 1 1 calc R . .
C34 C 0.5998(4) 1.1449(3) 0.2810(3) 0.0862(10) Uani 1 1 d . . .
H34 H 0.5805 1.1919 0.3303 0.103 Uiso 1 1 calc R . .
C20 C -0.0451(7) 0.8641(4) 0.3143(4) 0.1309(18) Uani 1 1 d . . .
H20A H -0.0623 0.8944 0.3744 0.196 Uiso 1 1 calc R . .
H20B H -0.1026 0.7965 0.2868 0.196 Uiso 1 1 calc R . .
H20C H -0.0968 0.8899 0.2718 0.196 Uiso 1 1 calc R . .
C18 C 0.2537(8) 0.8523(4) 0.4077(3) 0.1265(18) Uani 1 1 d . . .
H18A H 0.3777 0.8604 0.4127 0.190 Uiso 1 1 calc R . .
H18B H 0.1950 0.7863 0.3896 0.190 Uiso 1 1 calc R . .
H18C H 0.2464 0.8913 0.4682 0.190 Uiso 1 1 calc R . .
C31 C 0.6618(5) 1.0033(3) 0.1379(3) 0.0942(12) Uani 1 1 d . . .
H31 H 0.6820 0.9548 0.0904 0.113 Uiso 1 1 calc R . .
C21 C 0.2515(7) 0.9897(3) 0.3661(3) 0.1032(13) Uani 1 1 d . . .
H21A H 0.2476 1.0242 0.4288 0.155 Uiso 1 1 calc R . .
H21B H 0.1899 1.0127 0.3232 0.155 Uiso 1 1 calc R . .
H21C H 0.3744 0.9993 0.3686 0.155 Uiso 1 1 calc R . .
C23 C 0.4339(5) 0.8404(3) 0.2278(3) 0.0990(12) Uani 1 1 d . . .
H23A H 0.4856 0.9086 0.2556 0.148 Uiso 1 1 calc R . .
H23B H 0.4461 0.8124 0.1661 0.148 Uiso 1 1 calc R . .
H23C H 0.4950 0.8151 0.2683 0.148 Uiso 1 1 calc R . .
C32 C 0.7927(5) 1.0563(4) 0.2240(4) 0.1154(16) Uani 1 1 d . . .
H32 H 0.9042 1.0450 0.2345 0.138 Uiso 1 1 calc R . .
C33 C 0.7645(5) 1.1250(4) 0.2948(4) 0.1185(17) Uani 1 1 d . . .
H33 H 0.8560 1.1596 0.3537 0.142 Uiso 1 1 calc R . .


_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 C6 1.847(4) . ?
Si1 C5 1.857(4) . ?
Si1 C2 1.887(3) . ?
Si1 C7 1.896(3) . ?
O4 C9 1.361(3) . ?
O4 C7 1.405(3) . ?
C12 C17 1.372(4) . ?
C12 C13 1.394(4) . ?
C12 C11 1.480(4) . ?
C9 C8 1.386(4) . ?
C9 C10 1.389(4) . ?
C10 C8 1.386(3) 2_665 ?
C10 C11 1.504(4) . ?
C8 C10 1.386(3) 2_665 ?
C8 H8 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 O2 1.217(4) . ?
C2 C3 1.532(5) . ?
C2 C1 1.537(5) . ?
C2 C4 1.546(5) . ?
C17 C16 1.388(4) . ?
C17 H17 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.351(6) . ?
C14 H14 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Si2 C22 1.876(3) . ?
Si2 C19 1.878(4) . ?
Si2 C23 1.879(4) . ?
Si2 C24 1.887(3) . ?
O3 C26 1.369(3) . ?
O3 C24 1.431(3) . ?
C26 C25 1.387(3) . ?
C26 C27 1.396(3) . ?
C27 C25 1.384(3) 2_575 ?
C27 C28 1.502(3) . ?
C25 C27 1.384(3) 2_575 ?
C25 H25 0.9300 . ?
C28 O1 1.211(3) . ?
C28 C29 1.480(3) . ?
C29 C34 1.380(4) . ?
C29 C30 1.390(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9300 . ?
C19 C21 1.531(5) . ?
C19 C20 1.554(6) . ?
C19 C18 1.561(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C34 C33 1.395(6) . ?
C34 H34 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C31 C32 1.353(6) . ?
C31 H31 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C32 C33 1.347(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

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
C6 Si1 C5 107.6(2) . . ?
C6 Si1 C2 113.21(16) . . ?
C5 Si1 C2 111.5(2) . . ?
C6 Si1 C7 109.72(17) . . ?
C5 Si1 C7 108.12(18) . . ?
C2 Si1 C7 106.61(14) . . ?
C9 O4 C7 119.5(2) . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 C11 121.4(2) . . ?
C13 C12 C11 119.4(3) . . ?
O4 C9 C8 125.5(2) . . ?
O4 C9 C10 114.7(2) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C10 C9 119.8(2) 2_665 . ?
C8 C10 C11 120.0(2) 2_665 . ?
C9 C10 C11 120.2(2) . . ?
C10 C8 C9 120.4(2) 2_665 . ?
C10 C8 H8 119.8 2_665 . ?
C9 C8 H8 119.8 . . ?
O4 C7 Si1 106.82(19) . . ?
O4 C7 H7A 110.4 . . ?
Si1 C7 H7A 110.4 . . ?
O4 C7 H7B 110.4 . . ?
Si1 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O2 C11 C12 121.7(2) . . ?
O2 C11 C10 120.0(2) . . ?
C12 C11 C10 118.3(2) . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 C4 107.9(3) . . ?
C1 C2 C4 109.6(3) . . ?
C3 C2 Si1 110.1(2) . . ?
C1 C2 Si1 109.2(2) . . ?
C4 C2 Si1 109.6(2) . . ?
C12 C17 C16 120.5(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 Si2 C19 111.19(17) . . ?
C22 Si2 C23 109.6(2) . . ?
C19 Si2 C23 110.08(19) . . ?
C22 Si2 C24 104.49(15) . . ?
C19 Si2 C24 112.21(15) . . ?
C23 Si2 C24 109.10(17) . . ?
C26 O3 C24 118.93(18) . . ?
O3 C26 C25 125.1(2) . . ?
O3 C26 C27 115.34(19) . . ?
C25 C26 C27 119.6(2) . . ?
C25 C27 C26 120.3(2) 2_575 . ?
C25 C27 C28 119.4(2) 2_575 . ?
C26 C27 C28 120.3(2) . . ?
C27 C25 C26 120.1(2) 2_575 . ?
C27 C25 H25 119.9 2_575 . ?
C26 C25 H25 119.9 . . ?
O1 C28 C29 121.3(2) . . ?
O1 C28 C27 119.4(2) . . ?
C29 C28 C27 119.2(2) . . ?
C34 C29 C30 119.3(3) . . ?
C34 C29 C28 118.9(3) . . ?
C30 C29 C28 121.7(2) . . ?
O3 C24 Si2 110.45(17) . . ?
O3 C24 H24A 109.6 . . ?
Si2 C24 H24A 109.6 . . ?
O3 C24 H24B 109.6 . . ?
Si2 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C21 C19 C20 110.5(3) . . ?
C21 C19 C18 107.0(3) . . ?
C20 C19 C18 111.4(4) . . ?
C21 C19 Si2 110.7(3) . . ?
C20 C19 Si2 108.6(3) . . ?
C18 C19 Si2 108.7(3) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C34 C33 118.9(4) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.085
_exptl_crystal_preparation       Luminescent
