# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_vv740
_database_code_depnum_ccdc_archive 'CCDC 1839390'


_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;

_chemical_name_common            BP151
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.050 #?# in millimeters
_exptl_crystal_size_mid          0.040 #?# in millimeters
_exptl_crystal_size_min          0.030 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      103.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   17.2923(11)
_cell_length_b                   17.2923(11)
_cell_length_c                   13.9863(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3621.9(5)
_cell_measurement_temperature    103.(2) #?# in K
_cell_measurement_reflns_used    3333
_cell_measurement_theta_min      3.0859
_cell_measurement_theta_max      26.3616
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            8776 #xl
_diffrn_reflns_av_R_equivalents  0.0453 #xl
_diffrn_reflns_av_unetI/netI     0.0367 #xl
_diffrn_reflns_limit_h_min       -20 #xl
_diffrn_reflns_limit_h_max       21 #xl
_diffrn_reflns_limit_k_min       -21 #xl
_diffrn_reflns_limit_k_max       21 #xl
_diffrn_reflns_limit_l_min       -17 #xl
_diffrn_reflns_limit_l_max       15 #xl
_diffrn_reflns_theta_min         3.215 #xl
_diffrn_reflns_theta_max         26.371 #xl
_diffrn_measured_fraction_theta_max 0.996 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.995 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.996 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.995 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.996 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.995 #xl

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             1649 #xl
_reflns_number_gt                1263 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+8.1057P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         1649 #xl
_refine_ls_number_parameters     102 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0704 #xl
_refine_ls_R_factor_gt           0.0481 #xl
_refine_ls_wR_factor_ref         0.1288 #xl
_refine_ls_wR_factor_gt          0.1166 #xl
_refine_ls_goodness_of_fit_ref   1.026 #xl
_refine_ls_restrained_S_all      1.026 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.433 #xl
_refine_diff_density_min         -0.242 #xl
_refine_diff_density_rms         0.051 #xl

_refine_special_details          
;
A trace of water seems to be there. The hydogen atoms bound to that O atom
(refined isotropically) could not be localized.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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
O1 O 0.5062(15) 0.5071(15) 0.4526(15) 0.038(8) Uiso 0.075(6) 1 d . . . . .
Cl1 Cl 0.666667 0.333333 0.71610(7) 0.0407(3) Uani 1 3 d S T P . .
Si1 Si 0.666667 0.333333 0.56771(7) 0.0257(3) Uani 1 3 d S T P . .
C1 C 0.54763(15) 0.27929(15) 0.53033(16) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.52193(16) 0.31227(16) 0.45583(16) 0.0332(5) Uani 1 1 d . . . . .
H2 H 0.565802 0.363882 0.423262 0.040 Uiso 1 1 calc R U . . .
C3 C 0.43102(16) 0.27152(16) 0.42530(16) 0.0347(6) Uani 1 1 d . . . . .
C4 C 0.40505(19) 0.3030(2) 0.3461(2) 0.0497(7) Uani 1 1 d . . . . .
H4 H 0.448360 0.353864 0.312016 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3172(2) 0.2606(2) 0.3176(2) 0.0601(8) Uani 1 1 d . . . . .
H5 H 0.300523 0.281097 0.262669 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2523(2) 0.1876(2) 0.3690(3) 0.0592(8) Uani 1 1 d . . . . .
H6 H 0.191590 0.159888 0.349666 0.071 Uiso 1 1 calc R U . . .
C7 C 0.27500(18) 0.1559(2) 0.4460(2) 0.0524(7) Uani 1 1 d . . . . .
H7 H 0.230047 0.106417 0.480333 0.063 Uiso 1 1 calc R U . . .
C8 C 0.36646(16) 0.19643(16) 0.47626(18) 0.0383(6) Uani 1 1 d . . . . .
C9 C 0.39301(17) 0.16295(18) 0.55329(19) 0.0457(7) Uani 1 1 d . . . . .
H9 H 0.349573 0.112469 0.587731 0.055 Uiso 1 1 calc R U . . .
C10 C 0.48089(17) 0.20245(17) 0.57906(19) 0.0411(6) Uani 1 1 d . . . . .
H10 H 0.497797 0.178166 0.630512 0.049 Uiso 1 1 calc R U . . .


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
O1 O1 1.34(4) 10_666 ?
Cl1 Si1 2.0755(14) . ?
Si1 C1 1.860(2) 2_655 ?
Si1 C1 1.860(2) . ?
Si1 C1 1.860(2) 3_665 ?
C1 C2 1.364(3) . ?
C1 C10 1.424(3) . ?
C2 C3 1.429(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(4) . ?
C3 C8 1.411(3) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.351(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(4) . ?
C9 C10 1.367(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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
C1 Si1 C1 112.43(6) 2_655 . ?
C1 Si1 C1 112.43(6) 2_655 3_665 ?
C1 Si1 C1 112.42(6) . 3_665 ?
C1 Si1 Cl1 106.33(7) 2_655 . ?
C1 Si1 Cl1 106.33(7) . . ?
C1 Si1 Cl1 106.33(7) 3_665 . ?
C2 C1 C10 118.3(2) . . ?
C2 C1 Si1 120.97(18) . . ?
C10 C1 Si1 120.74(17) . . ?
C1 C2 C3 122.0(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C8 119.8(2) . . ?
C4 C3 C2 122.1(2) . . ?
C8 C3 C2 118.2(2) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C3 119.7(2) . . ?
C9 C8 C7 122.2(3) . . ?
C3 C8 C7 118.1(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 121.3(2) . . ?
C9 C10 H10 119.3 . . ?
C1 C10 H10 119.3 . . ?

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
C1 Si1 C1 C2 -105.25(15) 2_655 . . . ?
C1 Si1 C1 C2 22.8(2) 3_665 . . . ?
Cl1 Si1 C1 C2 138.79(17) . . . . ?
C1 Si1 C1 C10 74.9(3) 2_655 . . . ?
C1 Si1 C1 C10 -156.99(18) 3_665 . . . ?
Cl1 Si1 C1 C10 -41.0(2) . . . . ?
C10 C1 C2 C3 -0.7(3) . . . . ?
Si1 C1 C2 C3 179.50(17) . . . . ?
C1 C2 C3 C4 -177.2(2) . . . . ?
C1 C2 C3 C8 1.8(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 178.4(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C4 C3 C8 C9 177.6(2) . . . . ?
C2 C3 C8 C9 -1.3(3) . . . . ?
C4 C3 C8 C7 -1.5(4) . . . . ?
C2 C3 C8 C7 179.5(2) . . . . ?
C6 C7 C8 C9 -177.2(3) . . . . ?
C6 C7 C8 C3 1.9(4) . . . . ?
C3 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 C10 179.0(3) . . . . ?
C8 C9 C10 C1 1.3(4) . . . . ?
C2 C1 C10 C9 -0.9(4) . . . . ?
Si1 C1 C10 C9 179.0(2) . . . . ?

_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.
;

_audit_block_code                C30H21ClSi_H2O_vv740_zipse
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 Cl Si, 0.22(H2 O)'
_chemical_formula_sum            'C30 H21.45 Cl O0.22 Si'
_chemical_formula_weight         449.06 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            6 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1406 #?# check!

####################################################################### 
# 
# 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_wv021
_database_code_depnum_ccdc_archive 'CCDC 1839391'

_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;

_chemical_name_common            BP210
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.090 #?# in millimeters
_exptl_crystal_size_mid          0.060 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      103.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   10.8826(4)
_cell_length_b                   34.7232(14)
_cell_length_c                   7.2800(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.291(2)
_cell_angle_gamma                90
_cell_volume                     2665.83(18)
_cell_measurement_temperature    103.(2) #?# in K
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.9464
_cell_measurement_theta_max      26.5061
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            27642 #xl
_diffrn_reflns_av_R_equivalents  0.0447 #xl
_diffrn_reflns_av_unetI/netI     0.0332 #xl
_diffrn_reflns_limit_h_min       -12 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -43 #xl
_diffrn_reflns_limit_k_max       43 #xl
_diffrn_reflns_limit_l_min       -9 #xl
_diffrn_reflns_limit_l_max       9 #xl
_diffrn_reflns_theta_min         3.270 #xl
_diffrn_reflns_theta_max         26.372 #xl
_diffrn_measured_fraction_theta_max 0.998 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

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'

_reflns_number_total             5445 #xl
_reflns_number_gt                4681 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+2.9375P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         5445 #xl
_refine_ls_number_parameters     330 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0643 #xl
_refine_ls_R_factor_gt           0.0551 #xl
_refine_ls_wR_factor_ref         0.1373 #xl
_refine_ls_wR_factor_gt          0.1315 #xl
_refine_ls_goodness_of_fit_ref   1.078 #xl
_refine_ls_restrained_S_all      1.078 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.772 #xl
_refine_diff_density_min         -0.277 #xl
_refine_diff_density_rms         0.054 #xl

_refine_special_details          
;
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

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 0.48071(5) 0.36055(2) 0.38452(8) 0.02021(15) Uani 1 1 d . . . . .
O1 O 0.36041(14) 0.34971(4) 0.4762(2) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.1704(2) 0.31262(7) 0.4132(4) 0.0360(5) Uani 1 1 d . . . . .
H1A H 0.078859 0.313283 0.356414 0.054 Uiso 1 1 calc R U . . .
H1B H 0.185822 0.306538 0.548462 0.054 Uiso 1 1 calc R U . . .
H1C H 0.209589 0.292859 0.350156 0.054 Uiso 1 1 calc R U . . .
C2 C 0.22776(19) 0.35177(6) 0.3894(3) 0.0254(4) Uani 1 1 d . . . . .
H2 H 0.214277 0.357739 0.251444 0.031 Uiso 1 1 calc R U . . .
C3 C 0.16636(19) 0.38286(6) 0.4842(3) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.21852(19) 0.39148(6) 0.6746(3) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.294730 0.379077 0.739378 0.030 Uiso 1 1 calc R U . . .
C5 C 0.16191(19) 0.41772(6) 0.7720(3) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.198784 0.422529 0.902471 0.029 Uiso 1 1 calc R U . . .
C6 C 0.05150(19) 0.43710(6) 0.6804(3) 0.0213(4) Uani 1 1 d . . . . .
C7 C -0.0080(2) 0.46516(6) 0.7747(3) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.027102 0.470277 0.905322 0.030 Uiso 1 1 calc R U . . .
C8 C -0.1125(2) 0.48441(6) 0.6825(3) 0.0261(4) Uani 1 1 d . . . . .
H8 H -0.149313 0.502959 0.748666 0.031 Uiso 1 1 calc R U . . .
C9 C -0.16920(19) 0.47728(6) 0.4853(3) 0.0238(4) Uani 1 1 d . . . . .
C10 C -0.2745(2) 0.49821(6) 0.3850(3) 0.0287(5) Uani 1 1 d . . . . .
H10 H -0.310876 0.517285 0.448809 0.034 Uiso 1 1 calc R U . . .
C11 C -0.3262(2) 0.49144(6) 0.1939(3) 0.0305(5) Uani 1 1 d . . . . .
H11 H -0.396992 0.506119 0.127603 0.037 Uiso 1 1 calc R U . . .
C12 C -0.2756(2) 0.46352(7) 0.0994(3) 0.0297(5) Uani 1 1 d . . . . .
H12 H -0.312544 0.459042 -0.031337 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1701(2) 0.44160(6) 0.1936(3) 0.0255(4) Uani 1 1 d . . . . .
C14 C -0.1147(2) 0.41247(7) 0.1013(3) 0.0286(5) Uani 1 1 d . . . . .
H14 H -0.153313 0.406398 -0.027265 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0093(2) 0.39333(6) 0.1913(3) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.024599 0.374194 0.124488 0.033 Uiso 1 1 calc R U . . .
C16 C 0.05391(19) 0.40124(6) 0.3879(3) 0.0224(4) Uani 1 1 d . . . . .
C17 C -0.00294(18) 0.42889(6) 0.4857(3) 0.0206(4) Uani 1 1 d . . . . .
C18 C -0.11465(19) 0.44906(6) 0.3887(3) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.61130(19) 0.33170(6) 0.5408(3) 0.0251(4) Uani 1 1 d . . . . .
C20 C 0.5826(2) 0.29678(6) 0.6276(3) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.497338 0.288043 0.601106 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6752(2) 0.27580(7) 0.7476(3) 0.0323(5) Uani 1 1 d . . . . .
H21 H 0.653458 0.252938 0.804039 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8020(2) 0.28794(6) 0.7875(3) 0.0273(5) Uani 1 1 d . . . . .
C23 C 0.9021(2) 0.26616(7) 0.9113(3) 0.0331(5) Uani 1 1 d . . . . .
H23 H 0.882344 0.243236 0.969293 0.040 Uiso 1 1 calc R U . . .
C24 C 1.0236(2) 0.27824(7) 0.9450(3) 0.0304(5) Uani 1 1 d . . . . .
H24 H 1.089020 0.263539 1.024970 0.036 Uiso 1 1 calc R U . . .
C25 C 1.0541(2) 0.31280(7) 0.8615(3) 0.0321(5) Uani 1 1 d . . . . .
H25 H 1.139693 0.321238 0.887723 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9614(2) 0.33400(7) 0.7438(3) 0.0304(5) Uani 1 1 d . . . . .
H26 H 0.982796 0.357023 0.688325 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8357(2) 0.32193(6) 0.7049(3) 0.0247(4) Uani 1 1 d . . . . .
C28 C 0.7348(2) 0.34310(6) 0.5804(3) 0.0264(5) Uani 1 1 d . . . . .
H28 H 0.755404 0.366027 0.523295 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4488(2) 0.34600(6) 0.1285(3) 0.0275(5) Uani 1 1 d . . . . .
H29 H 0.372802 0.360799 0.058377 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4179(2) 0.30308(7) 0.0942(4) 0.0359(5) Uani 1 1 d . . . . .
H30A H 0.400206 0.297608 -0.041850 0.054 Uiso 1 1 calc R U . . .
H30B H 0.343313 0.296604 0.140892 0.054 Uiso 1 1 calc R U . . .
H30C H 0.490355 0.287624 0.161716 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5592(3) 0.35738(8) 0.0447(4) 0.0426(6) Uani 1 1 d . . . . .
H31A H 0.538639 0.350856 -0.090400 0.064 Uiso 1 1 calc R U . . .
H31B H 0.635715 0.343425 0.110624 0.064 Uiso 1 1 calc R U . . .
H31C H 0.574212 0.385155 0.060218 0.064 Uiso 1 1 calc R U . . .
C32 C 0.51682(19) 0.41351(6) 0.4048(3) 0.0215(4) Uani 1 1 d . . . . .
H32 H 0.597155 0.417672 0.364246 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4122(2) 0.43698(6) 0.2705(3) 0.0270(5) Uani 1 1 d . . . . .
H33A H 0.431033 0.464514 0.288671 0.040 Uiso 1 1 calc R U . . .
H33B H 0.330298 0.431467 0.298229 0.040 Uiso 1 1 calc R U . . .
H33C H 0.408555 0.429904 0.138913 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5390(2) 0.42804(6) 0.6094(3) 0.0268(5) Uani 1 1 d . . . . .
H34A H 0.560844 0.455467 0.614220 0.040 Uiso 1 1 calc R U . . .
H34B H 0.608732 0.413534 0.691126 0.040 Uiso 1 1 calc R U . . .
H34C H 0.461709 0.424405 0.653471 0.040 Uiso 1 1 calc R U . . .


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 O1 1.6530(16) . ?
Si1 C19 1.876(2) . ?
Si1 C29 1.879(2) . ?
Si1 C32 1.879(2) . ?
O1 C2 1.428(2) . ?
C1 C2 1.524(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.522(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.395(3) . ?
C3 C16 1.405(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C17 1.424(3) . ?
C6 C7 1.435(3) . ?
C7 C8 1.347(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(3) . ?
C9 C18 1.419(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.423(3) . ?
C13 C14 1.428(3) . ?
C14 C15 1.348(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.453(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(3) . ?
C17 C18 1.429(3) . ?
C19 C28 1.362(3) . ?
C19 C20 1.437(3) . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.413(3) . ?
C22 C23 1.444(3) . ?
C23 C24 1.351(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.421(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.441(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.528(3) . ?
C29 C30 1.534(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.534(3) . ?
C32 C33 1.539(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Si1 C19 100.99(9) . . ?
O1 Si1 C29 111.60(9) . . ?
C19 Si1 C29 112.64(9) . . ?
O1 Si1 C32 111.24(9) . . ?
C19 Si1 C32 111.26(9) . . ?
C29 Si1 C32 108.98(10) . . ?
C2 O1 Si1 128.68(13) . . ?
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 . . ?
O1 C2 C3 110.12(17) . . ?
O1 C2 C1 107.62(18) . . ?
C3 C2 C1 110.06(17) . . ?
O1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C4 C3 C16 119.32(19) . . ?
C4 C3 C2 119.11(19) . . ?
C16 C3 C2 121.44(18) . . ?
C5 C4 C3 121.69(19) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.72(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C17 118.49(19) . . ?
C5 C6 C7 122.42(18) . . ?
C17 C6 C7 119.08(18) . . ?
C8 C7 C6 121.58(19) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C18 119.3(2) . . ?
C10 C9 C8 121.7(2) . . ?
C18 C9 C8 119.02(19) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C18 118.8(2) . . ?
C12 C13 C14 122.8(2) . . ?
C18 C13 C14 118.31(19) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C3 C16 C17 119.26(18) . . ?
C3 C16 C15 123.25(19) . . ?
C17 C16 C15 117.48(19) . . ?
C6 C17 C16 120.49(19) . . ?
C6 C17 C18 119.19(18) . . ?
C16 C17 C18 120.31(18) . . ?
C9 C18 C13 119.59(19) . . ?
C9 C18 C17 120.18(18) . . ?
C13 C18 C17 120.22(19) . . ?
C28 C19 C20 117.54(19) . . ?
C28 C19 Si1 122.23(17) . . ?
C20 C19 Si1 120.21(16) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C27 120.5(2) . . ?
C21 C22 C23 121.6(2) . . ?
C27 C22 C23 117.9(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.7(2) . . ?
C26 C27 C28 122.15(19) . . ?
C22 C27 C28 117.2(2) . . ?
C19 C28 C27 122.9(2) . . ?
C19 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C31 C29 C30 110.39(19) . . ?
C31 C29 Si1 110.81(15) . . ?
C30 C29 Si1 113.71(16) . . ?
C31 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
Si1 C29 H29 107.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 110.94(17) . . ?
C34 C32 Si1 112.22(14) . . ?
C33 C32 Si1 111.15(14) . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
Si1 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C19 Si1 O1 C2 -157.51(17) . . . . ?
C29 Si1 O1 C2 -37.60(19) . . . . ?
C32 Si1 O1 C2 84.35(18) . . . . ?
Si1 O1 C2 C3 -113.04(18) . . . . ?
Si1 O1 C2 C1 126.98(17) . . . . ?
O1 C2 C3 C4 -29.3(3) . . . . ?
C1 C2 C3 C4 89.2(2) . . . . ?
O1 C2 C3 C16 154.91(18) . . . . ?
C1 C2 C3 C16 -86.6(2) . . . . ?
C16 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C5 -175.70(18) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C17 1.0(3) . . . . ?
C4 C5 C6 C7 -178.34(19) . . . . ?
C5 C6 C7 C8 178.02(19) . . . . ?
C17 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -177.1(2) . . . . ?
C7 C8 C9 C18 1.0(3) . . . . ?
C18 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C11 178.7(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C18 -1.0(3) . . . . ?
C11 C12 C13 C14 -180.0(2) . . . . ?
C12 C13 C14 C15 176.1(2) . . . . ?
C18 C13 C14 C15 -2.9(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C4 C3 C16 C17 1.3(3) . . . . ?
C2 C3 C16 C17 177.14(18) . . . . ?
C4 C3 C16 C15 -178.22(19) . . . . ?
C2 C3 C16 C15 -2.4(3) . . . . ?
C14 C15 C16 C3 -177.7(2) . . . . ?
C14 C15 C16 C17 2.8(3) . . . . ?
C5 C6 C17 C16 0.5(3) . . . . ?
C7 C6 C17 C16 179.91(18) . . . . ?
C5 C6 C17 C18 -178.77(18) . . . . ?
C7 C6 C17 C18 0.6(3) . . . . ?
C3 C16 C17 C6 -1.7(3) . . . . ?
C15 C16 C17 C6 177.86(18) . . . . ?
C3 C16 C17 C18 177.59(18) . . . . ?
C15 C16 C17 C18 -2.8(3) . . . . ?
C10 C9 C18 C13 -2.1(3) . . . . ?
C8 C9 C18 C13 179.73(18) . . . . ?
C10 C9 C18 C17 176.49(18) . . . . ?
C8 C9 C18 C17 -1.7(3) . . . . ?
C12 C13 C18 C9 2.3(3) . . . . ?
C14 C13 C18 C9 -178.70(19) . . . . ?
C12 C13 C18 C17 -176.28(19) . . . . ?
C14 C13 C18 C17 2.8(3) . . . . ?
C6 C17 C18 C9 0.9(3) . . . . ?
C16 C17 C18 C9 -178.41(18) . . . . ?
C6 C17 C18 C13 179.44(18) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
O1 Si1 C19 C28 -149.81(18) . . . . ?
C29 Si1 C19 C28 91.0(2) . . . . ?
C32 Si1 C19 C28 -31.7(2) . . . . ?
O1 Si1 C19 C20 28.54(19) . . . . ?
C29 Si1 C19 C20 -90.63(19) . . . . ?
C32 Si1 C19 C20 146.67(17) . . . . ?
C28 C19 C20 C21 0.7(3) . . . . ?
Si1 C19 C20 C21 -177.68(18) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C27 0.1(3) . . . . ?
C20 C21 C22 C23 -179.1(2) . . . . ?
C21 C22 C23 C24 179.0(2) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C25 C26 C27 C28 -179.4(2) . . . . ?
C21 C22 C27 C26 -179.8(2) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C21 C22 C27 C28 0.1(3) . . . . ?
C23 C22 C27 C28 179.40(19) . . . . ?
C20 C19 C28 C27 -0.5(3) . . . . ?
Si1 C19 C28 C27 177.93(16) . . . . ?
C26 C27 C28 C19 180.0(2) . . . . ?
C22 C27 C28 C19 0.0(3) . . . . ?
O1 Si1 C29 C31 178.23(16) . . . . ?
C19 Si1 C29 C31 -68.99(19) . . . . ?
C32 Si1 C29 C31 54.99(19) . . . . ?
O1 Si1 C29 C30 -56.73(18) . . . . ?
C19 Si1 C29 C30 56.05(19) . . . . ?
C32 Si1 C29 C30 -179.97(15) . . . . ?
O1 Si1 C32 C34 54.32(16) . . . . ?
C19 Si1 C32 C34 -57.43(17) . . . . ?
C29 Si1 C32 C34 177.78(14) . . . . ?
O1 Si1 C32 C33 -70.57(16) . . . . ?
C19 Si1 C32 C33 177.68(14) . . . . ?
C29 Si1 C32 C33 52.89(17) . . . . ?

_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.
;

_audit_block_code                C34H34OSi_wv021_zipse
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 O Si'
_chemical_formula_sum            'C34 H34 O Si'
_chemical_formula_weight         486.70 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1040 #?# check!

