# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1573576'
_audit_update_record             
;
2017-09-10 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Si'
_chemical_formula_sum            'C26 H22 Si'
_chemical_formula_weight         362.52

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.3950(3)
_cell_length_b                   11.3284(6)
_cell_length_c                   12.5905(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.449(6)
_cell_angle_gamma                90
_cell_volume                     1040.44(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1463
_cell_measurement_theta_min      3.8990
_cell_measurement_theta_max      26.8080

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            4208
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.281
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_point_group_measured_fraction_full 0.689
_reflns_number_total             2903
_reflns_number_gt                2471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_max     0.261
_reflns_Friedel_fraction_full    0.344

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0436P)²+0.2475P] 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_abs_structure_details 
;
 Flack x determined using 510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2903
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.81825(11) 0.50692(10) 0.23613(7) 0.0508(2) Uani 1 1 d . . . . .
C1 C 0.7145(5) 0.4992(5) 0.3604(3) 0.0714(10) Uani 1 1 d . . . . .
H1 H 0.7857 0.5268 0.4233 0.086 Uiso 1 1 calc R U . . .
C2 C 0.5587(5) 0.4608(4) 0.3685(3) 0.0696(11) Uani 1 1 d . . . . .
H2 H 0.4936 0.4301 0.3050 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4598(4) 0.4558(4) 0.4618(3) 0.0573(9) Uani 1 1 d . . . . .
C4 C 0.3275(5) 0.3723(4) 0.4623(3) 0.0705(11) Uani 1 1 d . . . . .
H4 H 0.3013 0.3205 0.4045 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2335(6) 0.3635(5) 0.5457(4) 0.0913(14) Uani 1 1 d . . . . .
H5 H 0.1456 0.3047 0.5451 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2658(6) 0.4393(5) 0.6302(3) 0.0926(16) Uani 1 1 d . . . . .
H6 H 0.2004 0.4323 0.6870 0.111 Uiso 1 1 calc R U . . .
C7 C 0.3934(6) 0.5248(5) 0.6314(3) 0.0849(14) Uani 1 1 d . . . . .
H7 H 0.4147 0.5777 0.6886 0.102 Uiso 1 1 calc R U . . .
C8 C 0.4926(4) 0.5337(4) 0.5473(3) 0.0701(12) Uani 1 1 d . . . . .
H8 H 0.5813 0.5921 0.5484 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9655(4) 0.6409(3) 0.2449(3) 0.0518(9) Uani 1 1 d . . . . .
C10 C 1.1043(5) 0.6573(4) 0.3330(3) 0.0726(11) Uani 1 1 d . . . . .
H10 H 1.1206 0.6018 0.3881 0.087 Uiso 1 1 calc R U . . .
C11 C 1.2182(5) 0.7549(5) 0.3397(4) 0.0916(14) Uani 1 1 d . . . . .
H11 H 1.3100 0.7643 0.3991 0.110 Uiso 1 1 calc R U . . .
C12 C 1.1968(6) 0.8366(4) 0.2606(5) 0.0900(15) Uani 1 1 d . . . . .
H12 H 1.2746 0.9016 0.2656 0.108 Uiso 1 1 calc R U . . .
C13 C 1.0632(6) 0.8245(4) 0.1741(4) 0.0792(12) Uani 1 1 d . . . . .
H13 H 1.0479 0.8816 0.1203 0.095 Uiso 1 1 calc R U . . .
C14 C 0.9492(5) 0.7270(3) 0.1659(3) 0.0620(9) Uani 1 1 d . . . . .
H14 H 0.8589 0.7190 0.1056 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6324(4) 0.5182(3) 0.1164(2) 0.0493(7) Uani 1 1 d . . . . .
C16 C 0.6245(5) 0.4451(4) 0.0284(3) 0.0653(10) Uani 1 1 d . . . . .
H16 H 0.7150 0.3881 0.0284 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4866(5) 0.4533(4) -0.0598(3) 0.0781(12) Uani 1 1 d . . . . .
H17 H 0.4843 0.4021 -0.1178 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3540(5) 0.5373(4) -0.0611(3) 0.0764(13) Uani 1 1 d . . . . .
H18 H 0.2616 0.5438 -0.1205 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3561(5) 0.6119(4) 0.0245(4) 0.0726(11) Uani 1 1 d . . . . .
H19 H 0.2652 0.6689 0.0233 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4940(5) 0.6024(4) 0.1127(3) 0.0641(9) Uani 1 1 d . . . . .
H20 H 0.4944 0.6532 0.1708 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9639(4) 0.3747(3) 0.2207(3) 0.0531(9) Uani 1 1 d . . . . .
C22 C 1.0992(5) 0.3802(4) 0.1569(3) 0.0627(9) Uani 1 1 d . . . . .
H22 H 1.1186 0.4512 0.1233 0.075 Uiso 1 1 calc R U . . .
C23 C 1.2058(5) 0.2845(4) 0.1414(3) 0.0756(12) Uani 1 1 d . . . . .
H23 H 1.2961 0.2914 0.0983 0.091 Uiso 1 1 calc R U . . .
C24 C 1.1791(6) 0.1794(4) 0.1894(4) 0.0863(14) Uani 1 1 d . . . . .
H24 H 1.2492 0.1139 0.1778 0.104 Uiso 1 1 calc R U . . .
C25 C 1.0487(6) 0.1706(4) 0.2544(4) 0.0841(13) Uani 1 1 d . . . . .
H25 H 1.0319 0.0997 0.2888 0.101 Uiso 1 1 calc R U . . .
C26 C 0.9422(5) 0.2673(4) 0.2689(3) 0.0678(10) Uani 1 1 d . . . . .
H26 H 0.8529 0.2599 0.3126 0.081 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 C1 1.854(3) . ?
Si1 C9 1.861(4) . ?
Si1 C15 1.870(3) . ?
Si1 C21 1.873(4) . ?
C1 C2 1.251(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.484(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(5) . ?
C3 C8 1.382(5) . ?
C4 C5 1.355(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.351(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.384(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.381(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.373(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 H26 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
C1 Si1 C9 107.90(19) . . ?
C1 Si1 C15 109.40(14) . . ?
C9 Si1 C15 109.74(17) . . ?
C1 Si1 C21 111.98(19) . . ?
C9 Si1 C21 108.51(13) . . ?
C15 Si1 C21 109.28(16) . . ?
C2 C1 Si1 126.8(3) . . ?
C2 C1 H1 116.6 . . ?
Si1 C1 H1 116.6 . . ?
C1 C2 C3 131.1(4) . . ?
C1 C2 H2 114.4 . . ?
C3 C2 H2 114.4 . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 C2 118.6(4) . . ?
C8 C3 C2 123.1(4) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.0(4) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C9 C10 116.3(4) . . ?
C14 C9 Si1 123.4(3) . . ?
C10 C9 Si1 120.2(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C16 C15 C20 116.8(3) . . ?
C16 C15 Si1 122.4(3) . . ?
C20 C15 Si1 120.8(3) . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C26 C21 C22 116.2(4) . . ?
C26 C21 Si1 123.3(3) . . ?
C22 C21 Si1 120.4(3) . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?

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
C9 Si1 C1 C2 146.1(4) . . . . ?
C15 Si1 C1 C2 26.8(5) . . . . ?
C21 Si1 C1 C2 -94.5(5) . . . . ?
Si1 C1 C2 C3 -176.8(3) . . . . ?
C1 C2 C3 C4 -155.0(5) . . . . ?
C1 C2 C3 C8 26.6(7) . . . . ?
C8 C3 C4 C5 -1.7(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C4 C3 C8 C7 0.8(5) . . . . ?
C2 C3 C8 C7 179.2(4) . . . . ?
C6 C7 C8 C3 0.6(6) . . . . ?
C1 Si1 C9 C14 -126.4(3) . . . . ?
C15 Si1 C9 C14 -7.2(3) . . . . ?
C21 Si1 C9 C14 112.1(3) . . . . ?
C1 Si1 C9 C10 55.4(3) . . . . ?
C15 Si1 C9 C10 174.5(3) . . . . ?
C21 Si1 C9 C10 -66.1(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
Si1 C9 C10 C11 178.4(3) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C9 1.0(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
Si1 C9 C14 C13 -178.8(3) . . . . ?
C1 Si1 C15 C16 -129.2(3) . . . . ?
C9 Si1 C15 C16 112.6(3) . . . . ?
C21 Si1 C15 C16 -6.3(3) . . . . ?
C1 Si1 C15 C20 50.7(4) . . . . ?
C9 Si1 C15 C20 -67.5(3) . . . . ?
C21 Si1 C15 C20 173.6(3) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
Si1 C15 C16 C17 179.8(3) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C16 C15 C20 C19 -0.3(5) . . . . ?
Si1 C15 C20 C19 179.8(3) . . . . ?
C1 Si1 C21 C26 23.3(4) . . . . ?
C9 Si1 C21 C26 142.3(3) . . . . ?
C15 Si1 C21 C26 -98.0(3) . . . . ?
C1 Si1 C21 C22 -158.0(3) . . . . ?
C9 Si1 C21 C22 -39.0(3) . . . . ?
C15 Si1 C21 C22 80.6(3) . . . . ?
C26 C21 C22 C23 0.4(5) . . . . ?
Si1 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C24 C25 C26 C21 -0.9(7) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
Si1 C21 C26 C25 178.6(3) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1576645'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 Si2'
_chemical_formula_sum            'C18 H24 Si2'
_chemical_formula_weight         296.55

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   6.64183(12)
_cell_length_b                   7.04562(13)
_cell_length_c                   19.7073(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4325(16)
_cell_angle_gamma                90
_cell_volume                     916.41(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2997
_cell_measurement_theta_min      4.4870
_cell_measurement_theta_max      76.2510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            3560
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.516
_diffrn_reflns_theta_max         76.341
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1850
_reflns_number_gt                1734
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0667P)²+0.0817P] 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     SHELXL
_refine_ls_extinction_coef       0.056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1850
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.15926(5) 0.30356(5) 0.58428(2) 0.05233(19) Uani 1 1 d . . . . .
C1 C -0.00646(18) 0.41220(17) 0.51176(6) 0.0503(3) Uani 1 1 d . . . . .
H1 H -0.1080 0.3357 0.4900 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3105(3) 0.1113(2) 0.54910(10) 0.0837(5) Uani 1 1 d . . . . .
H2A H 0.4022 0.0578 0.5852 0.126 Uiso 1 1 calc R U . . .
H2B H 0.3861 0.1629 0.5147 0.126 Uiso 1 1 calc R U . . .
H2C H 0.2209 0.0141 0.5294 0.126 Uiso 1 1 calc R U . . .
C3 C -0.0001(3) 0.2015(3) 0.64759(10) 0.0850(5) Uani 1 1 d . . . . .
H3A H -0.0778 0.3008 0.6655 0.127 Uiso 1 1 calc R U . . .
H3B H 0.0857 0.1433 0.6842 0.127 Uiso 1 1 calc R U . . .
H3C H -0.0901 0.1079 0.6256 0.127 Uiso 1 1 calc R U . . .
C4 C 0.33147(18) 0.49266(18) 0.62505(6) 0.0506(3) Uani 1 1 d . . . . .
C5 C 0.2762(2) 0.6108(2) 0.67646(7) 0.0621(4) Uani 1 1 d . . . . .
H5 H 0.1494 0.5961 0.6916 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4064(3) 0.7506(3) 0.70574(8) 0.0746(4) Uani 1 1 d . . . . .
H6 H 0.3664 0.8276 0.7401 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5929(3) 0.7748(3) 0.68399(9) 0.0746(4) Uani 1 1 d . . . . .
H7 H 0.6805 0.8671 0.7040 0.090 Uiso 1 1 calc R U . . .
C8 C 0.6504(2) 0.6634(3) 0.63297(9) 0.0740(4) Uani 1 1 d . . . . .
H8 H 0.7764 0.6816 0.6176 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5225(2) 0.5238(2) 0.60401(7) 0.0634(4) Uani 1 1 d . . . . .
H9 H 0.5648 0.4485 0.5695 0.076 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 C2 1.8657(17) . ?
Si1 C1 1.8676(12) . ?
Si1 C3 1.8680(18) . ?
Si1 C4 1.8769(13) . ?
C1 C1 1.327(2) 3_566 ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.3919(18) . ?
C4 C9 1.3958(18) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(2) . ?
C8 H8 0.9300 . ?
C9 H9 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
C2 Si1 C1 107.99(7) . . ?
C2 Si1 C3 109.72(9) . . ?
C1 Si1 C3 109.84(8) . . ?
C2 Si1 C4 110.30(8) . . ?
C1 Si1 C4 108.38(5) . . ?
C3 Si1 C4 110.55(8) . . ?
C1 C1 Si1 126.41(13) 3_566 . ?
C1 C1 H1 116.8 3_566 . ?
Si1 C1 H1 116.8 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 116.42(13) . . ?
C5 C4 Si1 122.56(10) . . ?
C9 C4 Si1 121.01(10) . . ?
C4 C5 C6 121.47(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.07(15) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 119.92(16) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.29(15) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.81(14) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?

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
C2 Si1 C1 C1 -113.50(17) . . . 3_566 ?
C3 Si1 C1 C1 126.86(17) . . . 3_566 ?
C4 Si1 C1 C1 5.99(18) . . . 3_566 ?
C2 Si1 C4 C5 -154.75(12) . . . . ?
C1 Si1 C4 C5 87.22(12) . . . . ?
C3 Si1 C4 C5 -33.22(13) . . . . ?
C2 Si1 C4 C9 26.40(13) . . . . ?
C1 Si1 C4 C9 -91.63(11) . . . . ?
C3 Si1 C4 C9 147.93(12) . . . . ?
C9 C4 C5 C6 -0.9(2) . . . . ?
Si1 C4 C5 C6 -179.76(11) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C4 0.6(3) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
Si1 C4 C9 C8 179.38(12) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1576102'
_audit_update_record             
;
2017-09-22 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 Si2'
_chemical_formula_sum            'C23 H26 Si2'
_chemical_formula_weight         358.62

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   7.73575(15)
_cell_length_b                   11.6019(2)
_cell_length_c                   23.8408(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0063(17)
_cell_angle_gamma                90
_cell_volume                     2139.70(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13160
_cell_measurement_theta_min      3.2430
_cell_measurement_theta_max      28.2830

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      air
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            37587
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3755
_reflns_number_gt                3265
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0572P)²+0.4163P] 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         3755
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.78401(5) 0.70842(3) 0.36664(2) 0.04350(13) Uani 1 1 d . . . . .
C1 C 0.6701(2) 0.73380(15) 0.43434(7) 0.0561(4) Uani 1 1 d . . . . .
H1 H 0.7401 0.7348 0.4661 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5068(2) 0.75028(17) 0.44330(7) 0.0608(4) Uani 1 1 d . . . . .
H2 H 0.4356 0.7489 0.4119 0.073 Uiso 1 1 calc R U . . .
Si3 Si 0.39785(6) 0.77653(4) 0.51202(2) 0.05390(15) Uani 1 1 d . . . . .
C4 C 0.3690(3) 0.6364(2) 0.54840(10) 0.0882(6) Uani 1 1 d . . . . .
H4A H 0.3032 0.5853 0.5250 0.132 Uiso 1 1 calc R U . . .
H4B H 0.3087 0.6485 0.5831 0.132 Uiso 1 1 calc R U . . .
H4C H 0.4801 0.6030 0.5559 0.132 Uiso 1 1 calc R U . . .
C5 C 0.1850(2) 0.8454(2) 0.49841(9) 0.0809(6) Uani 1 1 d . . . . .
H5A H 0.2025 0.9186 0.4804 0.121 Uiso 1 1 calc R U . . .
H5B H 0.1254 0.8568 0.5333 0.121 Uiso 1 1 calc R U . . .
H5C H 0.1173 0.7966 0.4745 0.121 Uiso 1 1 calc R U . . .
C6 C 0.5350(3) 0.8708(2) 0.55666(8) 0.0780(6) Uani 1 1 d . . . . .
H6A H 0.6515 0.8422 0.5567 0.117 Uiso 1 1 calc R U . . .
H6B H 0.4909 0.8709 0.5943 0.117 Uiso 1 1 calc R U . . .
H6C H 0.5335 0.9479 0.5420 0.117 Uiso 1 1 calc R U . . .
C7 C 0.91330(19) 0.57184(13) 0.37023(6) 0.0476(3) Uani 1 1 d . . . . .
C8 C 1.0203(2) 0.54892(15) 0.41556(8) 0.0661(5) Uani 1 1 d . . . . .
H8 H 1.0263 0.6018 0.4448 0.079 Uiso 1 1 calc R U . . .
C9 C 1.1179(3) 0.44961(18) 0.41831(10) 0.0812(6) Uani 1 1 d . . . . .
H9 H 1.1893 0.4365 0.4490 0.097 Uiso 1 1 calc R U . . .
C10 C 1.1099(3) 0.37028(17) 0.37581(10) 0.0772(6) Uani 1 1 d . . . . .
H10 H 1.1756 0.3032 0.3777 0.093 Uiso 1 1 calc R U . . .
C11 C 1.0059(3) 0.38978(16) 0.33100(9) 0.0710(5) Uani 1 1 d . . . . .
H11 H 0.9999 0.3357 0.3022 0.085 Uiso 1 1 calc R U . . .
C12 C 0.9089(2) 0.48953(15) 0.32786(7) 0.0580(4) Uani 1 1 d . . . . .
H12 H 0.8390 0.5019 0.2967 0.070 Uiso 1 1 calc R U . . .
C13 C 0.62462(19) 0.69711(12) 0.30773(6) 0.0457(3) Uani 1 1 d . . . . .
C14 C 0.4968(2) 0.61294(15) 0.30712(8) 0.0616(4) Uani 1 1 d . . . . .
H14 H 0.4891 0.5613 0.3369 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3806(2) 0.60440(18) 0.26316(10) 0.0737(5) Uani 1 1 d . . . . .
H15 H 0.2959 0.5475 0.2635 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3905(3) 0.6799(2) 0.21905(9) 0.0762(6) Uani 1 1 d . . . . .
H16 H 0.3126 0.6741 0.1895 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5143(3) 0.76358(18) 0.21845(8) 0.0712(5) Uani 1 1 d . . . . .
H17 H 0.5204 0.8150 0.1886 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6307(2) 0.77194(14) 0.26230(7) 0.0541(4) Uani 1 1 d . . . . .
H18 H 0.7151 0.8290 0.2613 0.065 Uiso 1 1 calc R U . . .
C19 C 0.93420(18) 0.83205(12) 0.35393(6) 0.0434(3) Uani 1 1 d . . . . .
C20 C 0.8854(2) 0.94470(14) 0.36563(8) 0.0623(4) Uani 1 1 d . . . . .
H20 H 0.7767 0.9586 0.3808 0.075 Uiso 1 1 calc R U . . .
C21 C 0.9939(3) 1.03616(16) 0.35530(9) 0.0720(5) Uani 1 1 d . . . . .
H21 H 0.9572 1.1108 0.3631 0.086 Uiso 1 1 calc R U . . .
C22 C 1.1555(2) 1.01809(17) 0.33355(8) 0.0663(5) Uani 1 1 d . . . . .
H22 H 1.2288 1.0800 0.3266 0.080 Uiso 1 1 calc R U . . .
C23 C 1.2076(2) 0.90827(18) 0.32222(9) 0.0727(5) Uani 1 1 d . . . . .
H23 H 1.3175 0.8951 0.3078 0.087 Uiso 1 1 calc R U . . .
C24 C 1.0979(2) 0.81638(15) 0.33198(7) 0.0599(4) Uani 1 1 d . . . . .
H24 H 1.1352 0.7422 0.3236 0.072 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 C1 1.8624(16) . ?
Si1 C19 1.8706(15) . ?
Si1 C13 1.8732(16) . ?
Si1 C7 1.8758(15) . ?
C1 C2 1.295(2) . ?
C1 H1 0.9300 . ?
C2 Si3 1.8676(16) . ?
C2 H2 0.9300 . ?
Si3 C4 1.856(2) . ?
Si3 C6 1.858(2) . ?
Si3 C5 1.859(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.387(2) . ?
C7 C12 1.390(2) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.389(2) . ?
C13 C14 1.390(2) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.383(2) . ?
C19 C20 1.389(2) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 H24 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
C1 Si1 C19 108.24(7) . . ?
C1 Si1 C13 110.45(7) . . ?
C19 Si1 C13 109.95(7) . . ?
C1 Si1 C7 110.26(7) . . ?
C19 Si1 C7 108.90(7) . . ?
C13 Si1 C7 109.02(7) . . ?
C2 C1 Si1 128.88(14) . . ?
C2 C1 H1 115.6 . . ?
Si1 C1 H1 115.6 . . ?
C1 C2 Si3 127.52(14) . . ?
C1 C2 H2 116.2 . . ?
Si3 C2 H2 116.2 . . ?
C4 Si3 C6 108.44(11) . . ?
C4 Si3 C5 110.59(11) . . ?
C6 Si3 C5 110.65(10) . . ?
C4 Si3 C2 108.75(10) . . ?
C6 Si3 C2 109.91(9) . . ?
C5 Si3 C2 108.48(9) . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 116.69(15) . . ?
C8 C7 Si1 121.04(12) . . ?
C12 C7 Si1 122.27(12) . . ?
C9 C8 C7 121.60(18) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.07(19) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.82(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.31(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.51(17) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.08(15) . . ?
C18 C13 Si1 121.22(12) . . ?
C14 C13 Si1 121.70(12) . . ?
C15 C14 C13 121.35(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.92(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.15(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.94(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.55(17) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 116.66(15) . . ?
C24 C19 Si1 121.97(12) . . ?
C20 C19 Si1 121.37(12) . . ?
C21 C20 C19 121.65(16) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.44(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.20(17) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.41(17) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 121.64(16) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?

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 C1 C2 115.9(2) . . . . ?
C13 Si1 C1 C2 -4.5(2) . . . . ?
C7 Si1 C1 C2 -125.09(19) . . . . ?
Si1 C1 C2 Si3 -179.53(10) . . . . ?
C1 C2 Si3 C4 -80.0(2) . . . . ?
C1 C2 Si3 C6 38.6(2) . . . . ?
C1 C2 Si3 C5 159.7(2) . . . . ?
C1 Si1 C7 C8 -47.66(16) . . . . ?
C19 Si1 C7 C8 70.95(15) . . . . ?
C13 Si1 C7 C8 -169.08(13) . . . . ?
C1 Si1 C7 C12 133.07(14) . . . . ?
C19 Si1 C7 C12 -108.31(14) . . . . ?
C13 Si1 C7 C12 11.66(15) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
Si1 C7 C8 C9 -179.04(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
Si1 C7 C12 C11 179.53(13) . . . . ?
C1 Si1 C13 C18 120.95(13) . . . . ?
C19 Si1 C13 C18 1.57(15) . . . . ?
C7 Si1 C13 C18 -117.75(13) . . . . ?
C1 Si1 C13 C14 -59.88(15) . . . . ?
C19 Si1 C13 C14 -179.26(12) . . . . ?
C7 Si1 C13 C14 61.42(14) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
Si1 C13 C14 C15 -179.32(13) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 0.3(2) . . . . ?
Si1 C13 C18 C17 179.51(13) . . . . ?
C1 Si1 C19 C24 139.94(14) . . . . ?
C13 Si1 C19 C24 -99.34(14) . . . . ?
C7 Si1 C19 C24 20.06(15) . . . . ?
C1 Si1 C19 C20 -40.76(15) . . . . ?
C13 Si1 C19 C20 79.96(14) . . . . ?
C7 Si1 C19 C20 -160.64(13) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
Si1 C19 C20 C21 -178.63(15) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C19 -0.7(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
Si1 C19 C24 C23 179.37(14) . . . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1573577'
_audit_update_record             
;
2017-09-10 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 Si2'
_chemical_formula_sum            'C29 H30 Si2'
_chemical_formula_weight         434.71

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'
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                   8.4538(3)
_cell_length_b                   9.4718(2)
_cell_length_c                   18.2391(5)
_cell_angle_alpha                96.590(2)
_cell_angle_beta                 94.901(2)
_cell_angle_gamma                112.805(2)
_cell_volume                     1323.87(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    15164
_cell_measurement_theta_min      4.9040
_cell_measurement_theta_max      75.1910

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.66179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            20109
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0204
_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       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         75.589
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5383
_reflns_number_gt                5111
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0578P)²+0.2579P] 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         5383
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.28953(4) 0.37763(4) 0.19080(2) 0.04166(11) Uani 1 1 d . . . . .
C1 C 0.23788(17) 0.44028(16) 0.28458(7) 0.0477(3) Uani 1 1 d . . . . .
C2 C 0.2951(2) 0.59076(17) 0.31420(8) 0.0570(3) Uani 1 1 d . . . . .
H2 H 0.3690 0.6591 0.2872 0.068 Uiso 1 1 calc R U . . .
Si3 Si 0.25003(7) 0.68513(6) 0.40143(3) 0.07022(15) Uani 1 1 d . . . . .
C4 C 0.0166(4) 0.6361(5) 0.3986(2) 0.1669(18) Uani 1 1 d . . . . .
H4A H -0.0286 0.6533 0.3519 0.250 Uiso 1 1 calc R U . . .
H4B H -0.0017 0.7003 0.4388 0.250 Uiso 1 1 calc R U . . .
H4C H -0.0418 0.5290 0.4036 0.250 Uiso 1 1 calc R U . . .
C5 C 0.3428(6) 0.6376(4) 0.48587(13) 0.1496(15) Uani 1 1 d . . . . .
H5A H 0.2757 0.5317 0.4904 0.224 Uiso 1 1 calc R U . . .
H5B H 0.3405 0.7049 0.5290 0.224 Uiso 1 1 calc R U . . .
H5C H 0.4603 0.6517 0.4820 0.224 Uiso 1 1 calc R U . . .
C6 C 0.3618(4) 0.8980(3) 0.40328(13) 0.1072(8) Uani 1 1 d . . . . .
H6A H 0.4838 0.9257 0.4038 0.161 Uiso 1 1 calc R U . . .
H6B H 0.3429 0.9521 0.4472 0.161 Uiso 1 1 calc R U . . .
H6C H 0.3163 0.9260 0.3598 0.161 Uiso 1 1 calc R U . . .
C7 C 0.1207(2) 0.31492(17) 0.32167(8) 0.0543(3) Uani 1 1 d . . . . .
C8 C -0.0562(2) 0.2514(2) 0.30063(11) 0.0788(5) Uani 1 1 d . . . . .
H8 H -0.1039 0.2882 0.2632 0.095 Uiso 1 1 calc R U . . .
C9 C -0.1645(3) 0.1333(3) 0.33444(15) 0.1050(8) Uani 1 1 d . . . . .
H9 H -0.2838 0.0928 0.3200 0.126 Uiso 1 1 calc R U . . .
C10 C -0.0975(4) 0.0765(3) 0.38848(14) 0.1047(8) Uani 1 1 d . . . . .
H10 H -0.1703 -0.0032 0.4107 0.126 Uiso 1 1 calc R U . . .
C11 C 0.0767(4) 0.1368(3) 0.40986(13) 0.0991(7) Uani 1 1 d . . . . .
H11 H 0.1229 0.0986 0.4471 0.119 Uiso 1 1 calc R U . . .
C12 C 0.1867(3) 0.2554(2) 0.37647(11) 0.0771(5) Uani 1 1 d . . . . .
H12 H 0.3058 0.2949 0.3912 0.092 Uiso 1 1 calc R U . . .
C13 C 0.34011(16) 0.20097(14) 0.18820(7) 0.0446(3) Uani 1 1 d . . . . .
C14 C 0.4921(2) 0.20203(19) 0.16404(10) 0.0633(4) Uani 1 1 d . . . . .
H14 H 0.5707 0.2925 0.1510 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5290(2) 0.0708(2) 0.15889(12) 0.0748(5) Uani 1 1 d . . . . .
H15 H 0.6314 0.0743 0.1425 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4155(2) -0.06331(19) 0.17791(10) 0.0653(4) Uani 1 1 d . . . . .
H16 H 0.4407 -0.1509 0.1748 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2642(2) -0.06798(17) 0.20156(10) 0.0633(4) Uani 1 1 d . . . . .
H17 H 0.1865 -0.1591 0.2144 0.076 Uiso 1 1 calc R U . . .
C18 C 0.22666(19) 0.06229(16) 0.20645(9) 0.0544(3) Uani 1 1 d . . . . .
H18 H 0.1231 0.0570 0.2223 0.065 Uiso 1 1 calc R U . . .
C19 C 0.48064(16) 0.54012(14) 0.16636(7) 0.0461(3) Uani 1 1 d . . . . .
C20 C 0.6302(2) 0.62175(19) 0.21729(9) 0.0633(4) Uani 1 1 d . . . . .
H20 H 0.6359 0.5957 0.2648 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7710(2) 0.7410(2) 0.19868(11) 0.0769(5) Uani 1 1 d . . . . .
H21 H 0.8691 0.7950 0.2338 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7655(2) 0.7795(2) 0.12847(11) 0.0729(5) Uani 1 1 d . . . . .
H22 H 0.8598 0.8596 0.1160 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6218(2) 0.70019(19) 0.07712(10) 0.0646(4) Uani 1 1 d . . . . .
H23 H 0.6187 0.7254 0.0294 0.078 Uiso 1 1 calc R U . . .
C24 C 0.47987(18) 0.58182(16) 0.09586(8) 0.0512(3) Uani 1 1 d . . . . .
H24 H 0.3821 0.5293 0.0604 0.061 Uiso 1 1 calc R U . . .
C25 C 0.09426(16) 0.33321(14) 0.12048(7) 0.0433(3) Uani 1 1 d . . . . .
C26 C 0.0280(2) 0.20285(17) 0.06558(8) 0.0569(3) Uani 1 1 d . . . . .
H26 H 0.0809 0.1330 0.0635 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1146(2) 0.1743(2) 0.01392(10) 0.0690(4) Uani 1 1 d . . . . .
H27 H -0.1570 0.0857 -0.0221 0.083 Uiso 1 1 calc R U . . .
C28 C -0.1937(2) 0.2762(2) 0.01568(9) 0.0651(4) Uani 1 1 d . . . . .
H28 H -0.2893 0.2572 -0.0193 0.078 Uiso 1 1 calc R U . . .
C29 C -0.1315(2) 0.4063(2) 0.06910(10) 0.0642(4) Uani 1 1 d . . . . .
H29 H -0.1847 0.4758 0.0703 0.077 Uiso 1 1 calc R U . . .
C30 C 0.00993(19) 0.43399(17) 0.12104(9) 0.0557(3) Uani 1 1 d . . . . .
H30 H 0.0501 0.5221 0.1574 0.067 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 C25 1.8771(13) . ?
Si1 C13 1.8774(13) . ?
Si1 C19 1.8790(13) . ?
Si1 C1 1.8878(13) . ?
C1 C2 1.342(2) . ?
C1 C7 1.4952(19) . ?
C2 Si3 1.8753(15) . ?
C2 H2 0.9300 . ?
Si3 C4 1.838(3) . ?
Si3 C5 1.848(3) . ?
Si3 C6 1.861(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.378(2) . ?
C7 C12 1.380(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.3901(19) . ?
C13 C18 1.3908(19) . ?
C14 C15 1.389(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.3880(19) . ?
C19 C20 1.392(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.3876(19) . ?
C25 C30 1.3950(18) . ?
C26 C27 1.382(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(2) . ?
C29 H29 0.9300 . ?
C30 H30 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
C25 Si1 C13 109.05(6) . . ?
C25 Si1 C19 109.46(6) . . ?
C13 Si1 C19 108.60(6) . . ?
C25 Si1 C1 107.25(6) . . ?
C13 Si1 C1 112.83(6) . . ?
C19 Si1 C1 109.61(6) . . ?
C2 C1 C7 121.73(12) . . ?
C2 C1 Si1 121.43(11) . . ?
C7 C1 Si1 116.71(9) . . ?
C1 C2 Si3 130.31(12) . . ?
C1 C2 H2 114.8 . . ?
Si3 C2 H2 114.8 . . ?
C4 Si3 C5 112.1(2) . . ?
C4 Si3 C6 108.17(17) . . ?
C5 Si3 C6 107.67(15) . . ?
C4 Si3 C2 110.85(11) . . ?
C5 Si3 C2 111.65(11) . . ?
C6 Si3 C2 106.10(9) . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 117.76(16) . . ?
C8 C7 C1 121.13(14) . . ?
C12 C7 C1 121.08(15) . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.7(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 116.86(12) . . ?
C14 C13 Si1 120.43(10) . . ?
C18 C13 Si1 122.64(10) . . ?
C15 C14 C13 121.44(14) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.25(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.59(14) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.31(14) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.54(14) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 117.02(13) . . ?
C24 C19 Si1 121.22(10) . . ?
C20 C19 Si1 121.74(11) . . ?
C21 C20 C19 121.37(15) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.02(16) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.93(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.18(16) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.47(14) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C30 116.81(12) . . ?
C26 C25 Si1 122.89(10) . . ?
C30 C25 Si1 120.29(10) . . ?
C27 C26 C25 121.57(13) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 120.16(15) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.81(14) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.99(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.64(13) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?

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
C25 Si1 C1 C2 -99.71(13) . . . . ?
C13 Si1 C1 C2 140.19(12) . . . . ?
C19 Si1 C1 C2 19.04(14) . . . . ?
C25 Si1 C1 C7 76.37(11) . . . . ?
C13 Si1 C1 C7 -43.73(12) . . . . ?
C19 Si1 C1 C7 -164.88(10) . . . . ?
C7 C1 C2 Si3 -1.1(2) . . . . ?
Si1 C1 C2 Si3 174.77(9) . . . . ?
C1 C2 Si3 C4 -59.0(2) . . . . ?
C1 C2 Si3 C5 66.7(2) . . . . ?
C1 C2 Si3 C6 -176.22(17) . . . . ?
C2 C1 C7 C8 96.9(2) . . . . ?
Si1 C1 C7 C8 -79.16(17) . . . . ?
C2 C1 C7 C12 -85.3(2) . . . . ?
Si1 C1 C7 C12 98.68(16) . . . . ?
C12 C7 C8 C9 1.1(3) . . . . ?
C1 C7 C8 C9 179.01(19) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
C1 C7 C12 C11 -178.92(17) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C25 Si1 C13 C14 113.66(13) . . . . ?
C19 Si1 C13 C14 -5.55(14) . . . . ?
C1 Si1 C13 C14 -127.27(13) . . . . ?
C25 Si1 C13 C18 -63.22(13) . . . . ?
C19 Si1 C13 C18 177.57(11) . . . . ?
C1 Si1 C13 C18 55.85(13) . . . . ?
C18 C13 C14 C15 -0.4(2) . . . . ?
Si1 C13 C14 C15 -177.47(14) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
Si1 C13 C18 C17 177.68(12) . . . . ?
C25 Si1 C19 C24 -16.95(12) . . . . ?
C13 Si1 C19 C24 102.01(11) . . . . ?
C1 Si1 C19 C24 -134.33(11) . . . . ?
C25 Si1 C19 C20 164.42(12) . . . . ?
C13 Si1 C19 C20 -76.62(13) . . . . ?
C1 Si1 C19 C20 47.04(13) . . . . ?
C24 C19 C20 C21 1.0(2) . . . . ?
Si1 C19 C20 C21 179.70(13) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C20 C19 C24 C23 -0.3(2) . . . . ?
Si1 C19 C24 C23 -178.97(11) . . . . ?
C22 C23 C24 C19 -0.6(2) . . . . ?
C13 Si1 C25 C26 -13.25(13) . . . . ?
C19 Si1 C25 C26 105.43(12) . . . . ?
C1 Si1 C25 C26 -135.73(12) . . . . ?
C13 Si1 C25 C30 167.63(11) . . . . ?
C19 Si1 C25 C30 -73.69(12) . . . . ?
C1 Si1 C25 C30 45.15(12) . . . . ?
C30 C25 C26 C27 0.0(2) . . . . ?
Si1 C25 C26 C27 -179.12(13) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C26 C25 C30 C29 -0.6(2) . . . . ?
Si1 C25 C30 C29 178.57(12) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.032

