# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_[di(triphenylsilane)ether]
_database_code_depnum_ccdc_archive 'CCDC 1064074'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        di(triphenylsilane)ether
_chemical_name_common            'hexaphenyldisiloxane '
_chemical_melting_point          498
_chemical_formula_moiety         'C36 H30 O Si2'
_chemical_formula_sum            'C36 H30 O Si2'
_chemical_formula_weight         534.78

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'

_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                   8.5829(4)
_cell_length_b                   9.4856(4)
_cell_length_c                   10.9694(5)
_cell_angle_alpha                95.951(4)
_cell_angle_beta                 111.779(4)
_cell_angle_gamma                113.352(4)
_cell_volume                     727.71(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7041
_cell_measurement_theta_min      4.51
_cell_measurement_theta_max      71.95

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             282
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            9218
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.541
_diffrn_reflns_theta_max         71.896
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2833
_reflns_number_gt                2707
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_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)+(0.0360P)²+0.3704P]
 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         2833
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C -0.12889(18) -0.09447(14) 0.69656(13) 0.0198(3) Uani 1 1 d . . . . .
C2 C -0.3149(2) -0.19993(17) 0.59728(14) 0.0273(3) Uani 1 1 d . . . . .
H2 H -0.3571 -0.1903 0.5068 0.033 Uiso 1 1 calc R U . . .
C3 C -0.4394(2) -0.31904(18) 0.62915(16) 0.0323(3) Uani 1 1 d . . . . .
H3 H -0.5653 -0.3899 0.5605 0.039 Uiso 1 1 calc R U . . .
C4 C -0.3800(2) -0.33421(16) 0.76031(16) 0.0293(3) Uani 1 1 d . . . . .
H4 H -0.4649 -0.4155 0.7819 0.035 Uiso 1 1 calc R U . . .
C5 C -0.1967(2) -0.23093(16) 0.86022(15) 0.0265(3) Uani 1 1 d . . . . .
H5 H -0.1556 -0.2412 0.9505 0.032 Uiso 1 1 calc R U . . .
C6 C -0.07258(18) -0.11194(15) 0.82839(13) 0.0215(3) Uani 1 1 d . . . . .
H6 H 0.0529 -0.0412 0.8978 0.026 Uiso 1 1 calc R U . . .
C7 C 0.28916(18) 0.12124(15) 0.77453(13) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.3611(2) 0.01474(16) 0.75904(15) 0.0278(3) Uani 1 1 d . . . . .
H8 H 0.2830 -0.0824 0.6857 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5444(2) 0.04859(18) 0.84905(17) 0.0337(3) Uani 1 1 d . . . . .
H9 H 0.5903 -0.0254 0.8375 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6595(2) 0.19032(19) 0.95534(16) 0.0331(3) Uani 1 1 d . . . . .
H10 H 0.7847 0.2136 1.0170 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5930(2) 0.29854(19) 0.97223(15) 0.0320(3) Uani 1 1 d . . . . .
H11 H 0.6729 0.3966 1.0446 0.038 Uiso 1 1 calc R U . . .
C12 C 0.40892(19) 0.26333(16) 0.88297(14) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.3637 0.3375 0.8960 0.030 Uiso 1 1 calc R U . . .
C13 C 0.00314(18) 0.24806(15) 0.67306(13) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.11180(19) 0.38318(16) 0.64541(14) 0.0253(3) Uani 1 1 d . . . . .
H14 H 0.2017 0.3809 0.6155 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0912(2) 0.52089(16) 0.66072(15) 0.0302(3) Uani 1 1 d . . . . .
H15 H 0.1682 0.6122 0.6429 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0411(2) 0.52537(17) 0.70181(15) 0.0320(3) Uani 1 1 d . . . . .
H16 H -0.0558 0.6194 0.7115 0.038 Uiso 1 1 calc R U . . .
C17 C -0.1516(2) 0.3933(2) 0.72865(18) 0.0392(4) Uani 1 1 d . . . . .
H17 H -0.2430 0.3960 0.7565 0.047 Uiso 1 1 calc R U . . .
C18 C -0.1291(2) 0.25591(18) 0.71486(17) 0.0336(3) Uani 1 1 d . . . . .
H18 H -0.2052 0.1657 0.7343 0.040 Uiso 1 1 calc R U . . .
O1 O 0.0000 0.0000 0.5000 0.0255(3) Uani 1 2 d S . P . .
Si1 Si 0.03907(5) 0.06718(4) 0.65595(3) 0.01775(11) Uani 1 1 d . . . . .


_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
C1 C6 1.3953(18) . ?
C1 C2 1.3978(19) . ?
C1 Si1 1.8692(13) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3910(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.3964(19) . ?
C7 C8 1.4023(18) . ?
C7 Si1 1.8654(13) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3955(18) . ?
C13 C18 1.3962(19) . ?
C13 Si1 1.8627(13) . ?
C14 C15 1.3877(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1 Si1 1.6198(3) . ?
O1 Si1 1.6199(3) 2_556 ?

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 C1 C2 117.84(12) . . ?
C6 C1 Si1 120.71(10) . . ?
C2 C1 Si1 121.44(10) . . ?
C3 C2 C1 120.90(13) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.13(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.93(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.91(13) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.27(12) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 117.58(12) . . ?
C12 C7 Si1 122.53(10) . . ?
C8 C7 Si1 119.86(10) . . ?
C9 C8 C7 121.27(13) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.76(13) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.23(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.80(14) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.35(13) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C18 117.44(12) . . ?
C14 C13 Si1 120.17(10) . . ?
C18 C13 Si1 122.39(10) . . ?
C15 C14 C13 121.29(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.11(13) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.89(13) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.93(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.32(14) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
Si1 O1 Si1 180.0 . 2_556 ?
O1 Si1 C13 109.69(4) . . ?
O1 Si1 C7 108.53(4) . . ?
C13 Si1 C7 109.80(6) . . ?
O1 Si1 C1 108.72(4) . . ?
C13 Si1 C1 110.30(6) . . ?
C7 Si1 C1 109.77(6) . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-2



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
