# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_si358b2_a
_database_code_depnum_ccdc_archive 'CCDC 1958060'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H64 Si6'
_chemical_formula_weight         641.39

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.861(2)
_cell_length_b                   13.3307(19)
_cell_length_c                   20.858(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.406(3)
_cell_angle_gamma                90
_cell_volume                     3812.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.57

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            15835
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3547
_reflns_number_gt                3140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0540P)²+3.2690P] 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         3547
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.46988(3) 0.73148(3) 0.29574(2) 0.01413(13) Uani 1 1 d . . . . .
C1 C 0.48897(11) 0.59274(11) 0.28314(8) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.47886(12) 0.50382(12) 0.31388(9) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.4648 0.5042 0.3571 0.021 Uiso 1 1 calc R U . . .
C3 C 0.48912(11) 0.40941(12) 0.28191(9) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.47785(12) 0.31708(13) 0.31272(10) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.4626 0.3163 0.3557 0.028 Uiso 1 1 calc R U . . .
C5 C 0.48872(13) 0.22771(12) 0.28126(10) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.4807 0.1659 0.3026 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47428(11) 0.80283(11) 0.37390(8) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.40968(11) 0.90141(11) 0.36341(8) 0.0162(3) Uani 1 1 d . . . . .
H4 H 0.4266 0.9422 0.4031 0.019 Uiso 1 1 calc R U . . .
H5 H 0.4336 0.9391 0.3280 0.019 Uiso 1 1 calc R U . . .
C8 C 0.29618(12) 0.90207(12) 0.34783(9) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.25604(12) 0.82581(13) 0.29635(9) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.2729 0.7579 0.3122 0.035 Uiso 1 1 calc R U . . .
H7 H 0.2845 0.8380 0.2567 0.035 Uiso 1 1 calc R U . . .
H8 H 0.1850 0.8324 0.2870 0.035 Uiso 1 1 calc R U . . .
C10 C 0.24592(13) 0.88766(14) 0.40768(9) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.1753 0.8948 0.3955 0.037 Uiso 1 1 calc R U . . .
H10 H 0.2695 0.9384 0.4402 0.037 Uiso 1 1 calc R U . . .
H11 H 0.2607 0.8206 0.4257 0.037 Uiso 1 1 calc R U . . .
C11 C 0.26908(13) 1.00843(13) 0.32211(10) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.2951 1.0191 0.2814 0.039 Uiso 1 1 calc R U . . .
H13 H 0.2970 1.0582 0.3541 0.039 Uiso 1 1 calc R U . . .
H14 H 0.1980 1.0155 0.3144 0.039 Uiso 1 1 calc R U . . .
Si2 Si 0.45039(3) 0.71761(3) 0.44323(2) 0.01788(14) Uani 1 1 d . . . . .
C12 C 0.55682(13) 0.63283(13) 0.46962(9) 0.0256(4) Uani 1 1 d . . . . .
H15 H 0.6128 0.6730 0.4891 0.038 Uiso 1 1 calc R U . . .
H16 H 0.5738 0.5965 0.4320 0.038 Uiso 1 1 calc R U . . .
H17 H 0.5395 0.5847 0.5016 0.038 Uiso 1 1 calc R U . . .
C13 C 0.34241(13) 0.63190(13) 0.42192(9) 0.0239(4) Uani 1 1 d . . . . .
H18 H 0.3462 0.5769 0.4533 0.036 Uiso 1 1 calc R U . . .
H19 H 0.3428 0.6044 0.3784 0.036 Uiso 1 1 calc R U . . .
H20 H 0.2821 0.6698 0.4229 0.036 Uiso 1 1 calc R U . . .
C14 C 0.43288(14) 0.79221(13) 0.51697(9) 0.0253(4) Uani 1 1 d . . . . .
H21 H 0.3937 0.7533 0.5436 0.038 Uiso 1 1 calc R U . . .
H22 H 0.3992 0.8551 0.5036 0.038 Uiso 1 1 calc R U . . .
H23 H 0.4966 0.8071 0.5422 0.038 Uiso 1 1 calc R U . . .
Si3 Si 0.60594(3) 0.85435(3) 0.39129(2) 0.01598(14) Uani 1 1 d . . . . .
C15 C 0.63446(13) 0.90677(14) 0.47487(9) 0.0250(4) Uani 1 1 d . . . . .
H24 H 0.6975 0.9413 0.4796 0.037 Uiso 1 1 calc R U . . .
H25 H 0.6374 0.8521 0.5065 0.037 Uiso 1 1 calc R U . . .
H26 H 0.5835 0.9544 0.4824 0.037 Uiso 1 1 calc R U . . .
C16 C 0.61933(12) 0.96264(12) 0.33644(9) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.5861 1.0214 0.3511 0.034 Uiso 1 1 calc R U . . .
H28 H 0.5902 0.9455 0.2921 0.034 Uiso 1 1 calc R U . . .
H29 H 0.6887 0.9778 0.3373 0.034 Uiso 1 1 calc R U . . .
C17 C 0.70394(12) 0.76129(13) 0.38163(9) 0.0227(4) Uani 1 1 d . . . . .
H30 H 0.7668 0.7959 0.3845 0.034 Uiso 1 1 calc R U . . .
H31 H 0.6891 0.7285 0.3393 0.034 Uiso 1 1 calc R U . . .
H32 H 0.7072 0.7107 0.4160 0.034 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 C6 1.8807(16) . ?
Si1 C1 1.8921(16) . ?
Si1 Si1 2.1920(9) 2_655 ?
C1 C2 1.365(2) . ?
C1 C1 1.459(3) 2_655 ?
C2 C3 1.441(2) . ?
C2 H1 0.9500 . ?
C3 C3 1.407(4) 2_655 ?
C3 C4 1.408(2) . ?
C4 C5 1.379(3) . ?
C4 H2 0.9500 . ?
C5 C5 1.385(4) 2_655 ?
C5 H3 0.9500 . ?
C6 C7 1.587(2) . ?
C6 Si2 1.9056(16) . ?
C6 Si3 1.9339(16) . ?
C7 C8 1.559(2) . ?
C7 H4 0.9900 . ?
C7 H5 0.9900 . ?
C8 C9 1.524(2) . ?
C8 C10 1.528(2) . ?
C8 C11 1.543(2) . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
Si2 C12 1.8759(18) . ?
Si2 C14 1.8768(18) . ?
Si2 C13 1.8839(18) . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C14 H21 0.9800 . ?
C14 H22 0.9800 . ?
C14 H23 0.9800 . ?
Si3 C15 1.8661(19) . ?
Si3 C16 1.8681(18) . ?
Si3 C17 1.8722(17) . ?
C15 H24 0.9800 . ?
C15 H25 0.9800 . ?
C15 H26 0.9800 . ?
C16 H27 0.9800 . ?
C16 H28 0.9800 . ?
C16 H29 0.9800 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C17 H32 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
C6 Si1 C1 128.85(7) . . ?
C6 Si1 Si1 141.85(5) . 2_655 ?
C1 Si1 Si1 78.48(5) . 2_655 ?
C2 C1 C1 119.69(10) . 2_655 ?
C2 C1 Si1 139.26(13) . . ?
C1 C1 Si1 100.64(5) 2_655 . ?
C1 C2 C3 121.15(16) . . ?
C1 C2 H1 119.4 . . ?
C3 C2 H1 119.4 . . ?
C3 C3 C4 119.03(11) 2_655 . ?
C3 C3 C2 119.15(10) 2_655 . ?
C4 C3 C2 121.82(17) . . ?
C5 C4 C3 120.72(18) . . ?
C5 C4 H2 119.6 . . ?
C3 C4 H2 119.6 . . ?
C4 C5 C5 120.24(12) . 2_655 ?
C4 C5 H3 119.9 . . ?
C5 C5 H3 119.9 2_655 . ?
C7 C6 Si1 110.68(11) . . ?
C7 C6 Si2 116.17(11) . . ?
Si1 C6 Si2 111.66(8) . . ?
C7 C6 Si3 103.28(10) . . ?
Si1 C6 Si3 104.61(7) . . ?
Si2 C6 Si3 109.47(8) . . ?
C8 C7 C6 124.41(13) . . ?
C8 C7 H4 106.2 . . ?
C6 C7 H4 106.2 . . ?
C8 C7 H5 106.2 . . ?
C6 C7 H5 106.2 . . ?
H4 C7 H5 106.4 . . ?
C9 C8 C10 109.20(14) . . ?
C9 C8 C11 108.85(15) . . ?
C10 C8 C11 106.42(14) . . ?
C9 C8 C7 113.36(13) . . ?
C10 C8 C7 113.30(14) . . ?
C11 C8 C7 105.34(13) . . ?
C8 C9 H6 109.5 . . ?
C8 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C8 C9 H8 109.5 . . ?
H6 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C8 C10 H9 109.5 . . ?
C8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C8 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
C8 C11 H12 109.5 . . ?
C8 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C8 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C12 Si2 C14 105.61(9) . . ?
C12 Si2 C13 105.50(8) . . ?
C14 Si2 C13 108.74(8) . . ?
C12 Si2 C6 111.44(8) . . ?
C14 Si2 C6 111.32(8) . . ?
C13 Si2 C6 113.75(8) . . ?
Si2 C12 H15 109.5 . . ?
Si2 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
Si2 C12 H17 109.5 . . ?
H15 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
Si2 C13 H18 109.5 . . ?
Si2 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
Si2 C13 H20 109.5 . . ?
H18 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
Si2 C14 H21 109.5 . . ?
Si2 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
Si2 C14 H23 109.5 . . ?
H21 C14 H23 109.5 . . ?
H22 C14 H23 109.5 . . ?
C15 Si3 C16 104.85(8) . . ?
C15 Si3 C17 106.90(8) . . ?
C16 Si3 C17 107.91(8) . . ?
C15 Si3 C6 111.92(8) . . ?
C16 Si3 C6 109.58(8) . . ?
C17 Si3 C6 115.10(8) . . ?
Si3 C15 H24 109.5 . . ?
Si3 C15 H25 109.5 . . ?
H24 C15 H25 109.5 . . ?
Si3 C15 H26 109.5 . . ?
H24 C15 H26 109.5 . . ?
H25 C15 H26 109.5 . . ?
Si3 C16 H27 109.5 . . ?
Si3 C16 H28 109.5 . . ?
H27 C16 H28 109.5 . . ?
Si3 C16 H29 109.5 . . ?
H27 C16 H29 109.5 . . ?
H28 C16 H29 109.5 . . ?
Si3 C17 H30 109.5 . . ?
Si3 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
Si3 C17 H32 109.5 . . ?
H30 C17 H32 109.5 . . ?
H31 C17 H32 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
C6 Si1 C1 C2 27.5(2) . . . . ?
Si1 Si1 C1 C2 177.54(19) 2_655 . . . ?
C6 Si1 C1 C1 -160.37(12) . . . 2_655 ?
Si1 Si1 C1 C1 -10.33(12) 2_655 . . 2_655 ?
C1 C1 C2 C3 -0.3(3) 2_655 . . . ?
Si1 C1 C2 C3 170.79(14) . . . . ?
C1 C2 C3 C3 0.6(3) . . . 2_655 ?
C1 C2 C3 C4 -179.29(15) . . . . ?
C3 C3 C4 C5 0.6(3) 2_655 . . . ?
C2 C3 C4 C5 -179.53(16) . . . . ?
C3 C4 C5 C5 0.2(3) . . . 2_655 ?
C1 Si1 C6 C7 -154.24(10) . . . . ?
Si1 Si1 C6 C7 78.15(13) 2_655 . . . ?
C1 Si1 C6 Si2 -23.16(12) . . . . ?
Si1 Si1 C6 Si2 -150.77(5) 2_655 . . . ?
C1 Si1 C6 Si3 95.15(9) . . . . ?
Si1 Si1 C6 Si3 -32.47(12) 2_655 . . . ?
Si1 C6 C7 C8 68.63(17) . . . . ?
Si2 C6 C7 C8 -60.06(19) . . . . ?
Si3 C6 C7 C8 -179.90(13) . . . . ?
C6 C7 C8 C9 -44.6(2) . . . . ?
C6 C7 C8 C10 80.51(19) . . . . ?
C6 C7 C8 C11 -163.55(15) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_SNH23a_a
_database_code_depnum_ccdc_archive 'CCDC 1958061'
loop_
_audit_author_name
_audit_author_address
'Shintaro Ishida'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H74 Si6'
_chemical_formula_weight         783.58

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      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                   12.9500(6)
_cell_length_b                   13.4087(7)
_cell_length_c                   14.2041(7)
_cell_angle_alpha                92.2610(10)
_cell_angle_beta                 101.1640(10)
_cell_angle_gamma                100.1160(10)
_cell_volume                     2375.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      34.08

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            35324
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10901
_reflns_number_gt                9615
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0431P)²+1.1288P] 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         10901
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.77745(3) 0.45387(3) 0.64812(2) 0.01251(8) Uani 1 1 d . . . . .
Si2 Si 0.78167(3) 0.29193(3) 0.65613(2) 0.01318(8) Uani 1 1 d . . . . .
C1 C 0.74114(9) 0.40707(9) 0.51760(9) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.71604(10) 0.44521(9) 0.43060(9) 0.0145(2) Uani 1 1 d . . . . .
H1 H 0.725292 0.516705 0.426846 0.017 Uiso 1 1 calc R U . . .
C3 C 0.67551(10) 0.37887(9) 0.34366(9) 0.0137(2) Uani 1 1 d . . . . .
C4 C 0.64316(10) 0.41694(10) 0.25594(9) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.649899 0.488366 0.252782 0.020 Uiso 1 1 calc R U . . .
C5 C 0.60059(10) 0.35325(10) 0.17132(9) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.56399(12) 0.39222(11) 0.08158(10) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.570526 0.463530 0.077560 0.026 Uiso 1 1 calc R U . . .
C7 C 0.51973(12) 0.32838(12) 0.00148(10) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.494702 0.355432 -0.057668 0.029 Uiso 1 1 calc R U . . .
C8 C 0.51080(11) 0.22240(11) 0.00572(10) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.479704 0.178512 -0.050563 0.027 Uiso 1 1 calc R U . . .
C9 C 0.54668(11) 0.18232(11) 0.09052(9) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.541406 0.110864 0.092128 0.024 Uiso 1 1 calc R U . . .
C10 C 0.59169(10) 0.24622(10) 0.17610(9) 0.0151(2) Uani 1 1 d . . . . .
C11 C 0.62509(10) 0.20788(10) 0.26601(9) 0.0152(2) Uani 1 1 d . . . . .
H7 H 0.619856 0.136597 0.269354 0.018 Uiso 1 1 calc R U . . .
C12 C 0.66522(10) 0.27109(9) 0.34936(9) 0.0133(2) Uani 1 1 d . . . . .
C13 C 0.69372(10) 0.23256(9) 0.44285(9) 0.0146(2) Uani 1 1 d . . . . .
H8 H 0.688040 0.161403 0.447563 0.017 Uiso 1 1 calc R U . . .
C14 C 0.72851(10) 0.29645(9) 0.52412(9) 0.0130(2) Uani 1 1 d . . . . .
C15 C 0.83106(9) 0.59057(9) 0.69326(9) 0.0120(2) Uani 1 1 d . . . . .
C16 C 0.77162(10) 0.65910(9) 0.62097(9) 0.0144(2) Uani 1 1 d . . . . .
H9 H 0.812700 0.729346 0.636059 0.017 Uiso 1 1 calc R U . . .
H10 H 0.780019 0.637314 0.555901 0.017 Uiso 1 1 calc R U . . .
C17 C 0.65145(10) 0.66594(10) 0.61230(10) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.58048(10) 0.56293(11) 0.61604(10) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.599453 0.537968 0.679840 0.033 Uiso 1 1 calc R U . . .
H12 H 0.591291 0.514476 0.567026 0.033 Uiso 1 1 calc R U . . .
H13 H 0.505174 0.570282 0.603637 0.033 Uiso 1 1 calc R U . . .
C19 C 0.61487(12) 0.70481(12) 0.51323(11) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.621217 0.655759 0.462629 0.041 Uiso 1 1 calc R U . . .
H15 H 0.660011 0.770416 0.508333 0.041 Uiso 1 1 calc R U . . .
H16 H 0.540046 0.713028 0.505549 0.041 Uiso 1 1 calc R U . . .
C20 C 0.63502(11) 0.74305(11) 0.68829(11) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.559619 0.750076 0.676263 0.036 Uiso 1 1 calc R U . . .
H18 H 0.680101 0.809038 0.684620 0.036 Uiso 1 1 calc R U . . .
H19 H 0.654841 0.719258 0.752494 0.036 Uiso 1 1 calc R U . . .
C21 C 0.86098(12) 0.75323(11) 0.86642(10) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.819691 0.766365 0.915036 0.037 Uiso 1 1 calc R U . . .
H21 H 0.842024 0.792498 0.810996 0.037 Uiso 1 1 calc R U . . .
H22 H 0.937698 0.773430 0.894044 0.037 Uiso 1 1 calc R U . . .
C22 C 0.93344(12) 0.55242(11) 0.89998(10) 0.0234(3) Uani 1 1 d . . . . .
H23 H 1.004900 0.589383 0.896859 0.035 Uiso 1 1 calc R U . . .
H24 H 0.925169 0.481810 0.874583 0.035 Uiso 1 1 calc R U . . .
H25 H 0.924768 0.553848 0.967014 0.035 Uiso 1 1 calc R U . . .
C23 C 0.75931(10) 0.17612(9) 0.72503(9) 0.0135(2) Uani 1 1 d . . . . .
C24 C 0.77273(10) 0.08053(9) 0.66250(9) 0.0166(3) Uani 1 1 d . . . . .
H26 H 0.743410 0.020013 0.693435 0.020 Uiso 1 1 calc R U . . .
H27 H 0.724004 0.079612 0.599357 0.020 Uiso 1 1 calc R U . . .
C25 C 0.88083(11) 0.06153(10) 0.64039(10) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.94554(11) 0.15482(11) 0.60654(11) 0.0229(3) Uani 1 1 d . . . . .
H28 H 0.966829 0.209004 0.658676 0.034 Uiso 1 1 calc R U . . .
H29 H 0.901622 0.178360 0.550699 0.034 Uiso 1 1 calc R U . . .
H30 H 1.009690 0.136943 0.588529 0.034 Uiso 1 1 calc R U . . .
C27 C 0.85028(14) -0.02193(12) 0.55734(12) 0.0306(3) Uani 1 1 d . . . . .
H31 H 0.915489 -0.039515 0.541342 0.046 Uiso 1 1 calc R U . . .
H32 H 0.808597 0.002750 0.500858 0.046 Uiso 1 1 calc R U . . .
H33 H 0.807258 -0.082252 0.576826 0.046 Uiso 1 1 calc R U . . .
C28 C 0.94994(12) 0.02080(11) 0.72482(12) 0.0277(3) Uani 1 1 d . . . . .
H34 H 1.012710 0.002389 0.704534 0.042 Uiso 1 1 calc R U . . .
H35 H 0.907857 -0.039344 0.745535 0.042 Uiso 1 1 calc R U . . .
H36 H 0.973464 0.073296 0.778414 0.042 Uiso 1 1 calc R U . . .
C29 C 0.78516(12) 0.28691(11) 0.92686(10) 0.0237(3) Uani 1 1 d . . . . .
H37 H 0.833931 0.306204 0.989319 0.035 Uiso 1 1 calc R U . . .
H38 H 0.715692 0.251347 0.936781 0.035 Uiso 1 1 calc R U . . .
H39 H 0.775499 0.348073 0.893210 0.035 Uiso 1 1 calc R U . . .
C30 C 0.98373(11) 0.26894(11) 0.85656(10) 0.0219(3) Uani 1 1 d . . . . .
H40 H 0.982025 0.329221 0.819875 0.033 Uiso 1 1 calc R U . . .
H41 H 1.022876 0.223373 0.828236 0.033 Uiso 1 1 calc R U . . .
H42 H 1.019721 0.289625 0.923498 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84764(13) 0.08183(12) 0.91729(11) 0.0294(3) Uani 1 1 d . . . . .
H43 H 0.810477 0.083959 0.971022 0.044 Uiso 1 1 calc R U . . .
H44 H 0.922407 0.076472 0.941960 0.044 Uiso 1 1 calc R U . . .
H45 H 0.812370 0.022816 0.872497 0.044 Uiso 1 1 calc R U . . .
C32 C 0.57994(12) 0.05461(11) 0.81793(11) 0.0240(3) Uani 1 1 d . . . . .
H46 H 0.616055 0.084021 0.882688 0.036 Uiso 1 1 calc R U . . .
H47 H 0.606485 -0.007161 0.803452 0.036 Uiso 1 1 calc R U . . .
H48 H 0.502518 0.037704 0.814759 0.036 Uiso 1 1 calc R U . . .
C33 C 0.55082(11) 0.26336(10) 0.75280(10) 0.0203(3) Uani 1 1 d . . . . .
H49 H 0.551409 0.306462 0.698700 0.031 Uiso 1 1 calc R U . . .
H50 H 0.594026 0.301696 0.811670 0.031 Uiso 1 1 calc R U . . .
H51 H 0.476990 0.241964 0.761109 0.031 Uiso 1 1 calc R U . . .
C34 C 0.52706(11) 0.08799(11) 0.60921(10) 0.0236(3) Uani 1 1 d . . . . .
H52 H 0.450713 0.084497 0.608628 0.035 Uiso 1 1 calc R U . . .
H53 H 0.541078 0.019208 0.599636 0.035 Uiso 1 1 calc R U . . .
H54 H 0.547005 0.128463 0.557325 0.035 Uiso 1 1 calc R U . . .
C35 C 0.70124(12) 0.55595(11) 0.86307(10) 0.0243(3) Uani 1 1 d . . . . .
H55 H 0.678589 0.485468 0.835630 0.036 Uiso 1 1 calc R U . . .
H56 H 0.645416 0.594822 0.839238 0.036 Uiso 1 1 calc R U . . .
H57 H 0.712988 0.557381 0.933410 0.036 Uiso 1 1 calc R U . . .
C36 C 1.05425(12) 0.74158(11) 0.73621(13) 0.0294(3) Uani 1 1 d . . . . .
H58 H 1.065455 0.736709 0.805989 0.044 Uiso 1 1 calc R U . . .
H59 H 1.013656 0.795529 0.718365 0.044 Uiso 1 1 calc R U . . .
H60 H 1.123791 0.757371 0.717198 0.044 Uiso 1 1 calc R U . . .
C37 C 0.97597(11) 0.62779(11) 0.54212(11) 0.0236(3) Uani 1 1 d . . . . .
H61 H 1.049037 0.633241 0.530969 0.035 Uiso 1 1 calc R U . . .
H62 H 0.947796 0.688302 0.521264 0.035 Uiso 1 1 calc R U . . .
H63 H 0.930283 0.567199 0.505385 0.035 Uiso 1 1 calc R U . . .
C38 C 1.05633(11) 0.51696(11) 0.71241(11) 0.0234(3) Uani 1 1 d . . . . .
H64 H 1.018199 0.451143 0.680104 0.035 Uiso 1 1 calc R U . . .
H65 H 1.065266 0.513635 0.782254 0.035 Uiso 1 1 calc R U . . .
H66 H 1.126879 0.533364 0.695407 0.035 Uiso 1 1 calc R U . . .
Si3 Si 0.82940(3) 0.61391(3) 0.82644(2) 0.01543(8) Uani 1 1 d . . . . .
Si4 Si 0.97748(3) 0.61751(3) 0.67325(3) 0.01574(8) Uani 1 1 d . . . . .
Si5 Si 0.60813(3) 0.14878(3) 0.72785(3) 0.01547(8) Uani 1 1 d . . . . .
Si6 Si 0.84319(3) 0.20116(3) 0.85285(3) 0.01651(8) Uani 1 1 d . . . . .
C39 C 0.24160(15) 0.30318(13) -0.26673(15) 0.0399(4) Uani 1 1 d . . . . .
H67 H 0.233760 0.348757 -0.213974 0.060 Uiso 1 1 calc R U . . .
H68 H 0.181467 0.300682 -0.321135 0.060 Uiso 1 1 calc R U . . .
H69 H 0.309000 0.328454 -0.286983 0.060 Uiso 1 1 calc R U . . .
C40 C 0.24248(11) 0.19832(11) -0.23314(12) 0.0263(3) Uani 1 1 d . . . . .
C41 C 0.24219(12) 0.11775(12) -0.29742(12) 0.0284(3) Uani 1 1 d . . . . .
H70 H 0.241706 0.129406 -0.363027 0.034 Uiso 1 1 calc R U . . .
C42 C 0.24261(13) 0.02106(12) -0.26806(13) 0.0331(4) Uani 1 1 d . . . . .
H71 H 0.241856 -0.033220 -0.313393 0.040 Uiso 1 1 calc R U . . .
C43 C 0.24412(13) 0.00298(13) -0.17265(14) 0.0365(4) Uani 1 1 d . . . . .
H72 H 0.244305 -0.063574 -0.152110 0.044 Uiso 1 1 calc R U . . .
C44 C 0.24534(14) 0.08224(14) -0.10789(13) 0.0383(4) Uani 1 1 d . . . . .
H73 H 0.246704 0.070442 -0.042190 0.046 Uiso 1 1 calc R U . . .
C45 C 0.24460(13) 0.17972(13) -0.13791(12) 0.0311(3) Uani 1 1 d . . . . .
H74 H 0.245555 0.233968 -0.092464 0.037 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 1.8759(13) . ?
Si1 C15 1.8817(12) . ?
Si1 Si2 2.1886(5) . ?
Si2 C14 1.8755(13) . ?
Si2 C23 1.8774(13) . ?
C1 C2 1.3590(17) . ?
C1 C14 1.4721(17) . ?
C2 C3 1.4457(17) . ?
C3 C4 1.3826(18) . ?
C3 C12 1.4347(17) . ?
C4 C5 1.4054(18) . ?
C5 C6 1.4241(18) . ?
C5 C10 1.4248(18) . ?
C6 C7 1.362(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.3704(19) . ?
C9 C10 1.4211(18) . ?
C10 C11 1.4136(18) . ?
C11 C12 1.3850(17) . ?
C12 C13 1.4485(17) . ?
C13 C14 1.3617(17) . ?
C15 C16 1.5837(17) . ?
C15 Si3 1.9100(13) . ?
C15 Si4 1.9450(12) . ?
C16 C17 1.5563(17) . ?
C17 C18 1.5277(19) . ?
C17 C20 1.5354(19) . ?
C17 C19 1.5372(19) . ?
C21 Si3 1.8808(14) . ?
C22 Si3 1.8708(14) . ?
C23 C24 1.5844(17) . ?
C23 Si6 1.9102(13) . ?
C23 Si5 1.9359(13) . ?
C24 C25 1.5532(18) . ?
C25 C26 1.5275(18) . ?
C25 C28 1.531(2) . ?
C25 C27 1.5363(19) . ?
C29 Si6 1.8724(15) . ?
C30 Si6 1.8759(14) . ?
C31 Si6 1.8785(15) . ?
C32 Si5 1.8739(14) . ?
C33 Si5 1.8698(14) . ?
C34 Si5 1.8742(14) . ?
C35 Si3 1.8821(15) . ?
C36 Si4 1.8743(15) . ?
C37 Si4 1.8698(15) . ?
C38 Si4 1.8689(14) . ?
C39 C40 1.504(2) . ?
C40 C45 1.381(2) . ?
C40 C41 1.386(2) . ?
C41 C42 1.378(2) . ?
C42 C43 1.383(3) . ?
C43 C44 1.374(3) . ?
C44 C45 1.392(2) . ?

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 C15 124.12(6) . . ?
C1 Si1 Si2 78.38(4) . . ?
C15 Si1 Si2 150.87(4) . . ?
C14 Si2 C23 124.74(6) . . ?
C14 Si2 Si1 79.17(4) . . ?
C23 Si2 Si1 147.33(4) . . ?
C2 C1 C14 119.90(11) . . ?
C2 C1 Si1 138.42(10) . . ?
C14 C1 Si1 101.26(8) . . ?
C1 C2 C3 121.15(11) . . ?
C4 C3 C12 119.46(11) . . ?
C4 C3 C2 121.37(12) . . ?
C12 C3 C2 119.14(11) . . ?
C3 C4 C5 122.04(12) . . ?
C4 C5 C6 122.05(12) . . ?
C4 C5 C10 118.84(12) . . ?
C6 C5 C10 119.09(12) . . ?
C7 C6 C5 120.72(13) . . ?
C6 C7 C8 120.46(13) . . ?
C9 C8 C7 120.40(13) . . ?
C8 C9 C10 120.88(13) . . ?
C11 C10 C9 122.76(12) . . ?
C11 C10 C5 118.78(11) . . ?
C9 C10 C5 118.43(12) . . ?
C12 C11 C10 121.99(12) . . ?
C11 C12 C3 118.87(11) . . ?
C11 C12 C13 122.57(11) . . ?
C3 C12 C13 118.53(11) . . ?
C14 C13 C12 121.22(11) . . ?
C13 C14 C1 120.01(11) . . ?
C13 C14 Si2 139.64(10) . . ?
C1 C14 Si2 100.13(8) . . ?
C16 C15 Si1 107.82(8) . . ?
C16 C15 Si3 116.95(8) . . ?
Si1 C15 Si3 111.96(6) . . ?
C16 C15 Si4 103.77(8) . . ?
Si1 C15 Si4 105.14(6) . . ?
Si3 C15 Si4 110.28(6) . . ?
C17 C16 C15 123.28(10) . . ?
C18 C17 C20 110.18(11) . . ?
C18 C17 C19 107.68(11) . . ?
C20 C17 C19 107.19(12) . . ?
C18 C17 C16 112.80(11) . . ?
C20 C17 C16 112.14(11) . . ?
C19 C17 C16 106.53(11) . . ?
C24 C23 Si2 108.94(8) . . ?
C24 C23 Si6 117.35(9) . . ?
Si2 C23 Si6 110.37(6) . . ?
C24 C23 Si5 102.89(8) . . ?
Si2 C23 Si5 106.18(6) . . ?
Si6 C23 Si5 110.35(6) . . ?
C25 C24 C23 124.62(11) . . ?
C26 C25 C28 110.18(12) . . ?
C26 C25 C27 107.89(12) . . ?
C28 C25 C27 107.21(12) . . ?
C26 C25 C24 113.01(11) . . ?
C28 C25 C24 112.87(12) . . ?
C27 C25 C24 105.28(11) . . ?
C22 Si3 C21 107.68(7) . . ?
C22 Si3 C35 104.13(7) . . ?
C21 Si3 C35 108.35(7) . . ?
C22 Si3 C15 109.13(6) . . ?
C21 Si3 C15 111.91(6) . . ?
C35 Si3 C15 115.13(6) . . ?
C38 Si4 C37 106.68(7) . . ?
C38 Si4 C36 107.72(7) . . ?
C37 Si4 C36 106.49(7) . . ?
C38 Si4 C15 114.45(6) . . ?
C37 Si4 C15 109.41(6) . . ?
C36 Si4 C15 111.69(6) . . ?
C33 Si5 C32 108.86(7) . . ?
C33 Si5 C34 105.73(7) . . ?
C32 Si5 C34 105.36(7) . . ?
C33 Si5 C23 114.96(6) . . ?
C32 Si5 C23 110.65(6) . . ?
C34 Si5 C23 110.74(6) . . ?
C29 Si6 C30 105.15(7) . . ?
C29 Si6 C31 106.47(7) . . ?
C30 Si6 C31 109.07(7) . . ?
C29 Si6 C23 110.45(6) . . ?
C30 Si6 C23 112.66(6) . . ?
C31 Si6 C23 112.59(6) . . ?
C45 C40 C41 118.26(14) . . ?
C45 C40 C39 121.27(15) . . ?
C41 C40 C39 120.47(15) . . ?
C42 C41 C40 121.31(16) . . ?
C41 C42 C43 120.05(16) . . ?
C44 C43 C42 119.32(16) . . ?
C43 C44 C45 120.43(16) . . ?
C40 C45 C44 120.61(16) . . ?

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
C15 Si1 C1 C2 -20.33(17) . . . . ?
Si2 Si1 C1 C2 179.96(15) . . . . ?
C15 Si1 C1 C14 167.71(7) . . . . ?
Si2 Si1 C1 C14 8.00(7) . . . . ?
C14 C1 C2 C3 0.83(18) . . . . ?
Si1 C1 C2 C3 -170.07(10) . . . . ?
C1 C2 C3 C4 175.63(12) . . . . ?
C1 C2 C3 C12 -2.13(18) . . . . ?
C12 C3 C4 C5 -0.29(19) . . . . ?
C2 C3 C4 C5 -178.05(12) . . . . ?
C3 C4 C5 C6 177.89(12) . . . . ?
C3 C4 C5 C10 -0.69(19) . . . . ?
C4 C5 C6 C7 -177.72(13) . . . . ?
C10 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C8 C9 C10 C11 176.97(13) . . . . ?
C8 C9 C10 C5 -1.21(19) . . . . ?
C4 C5 C10 C11 0.57(18) . . . . ?
C6 C5 C10 C11 -178.05(12) . . . . ?
C4 C5 C10 C9 178.83(12) . . . . ?
C6 C5 C10 C9 0.21(18) . . . . ?
C9 C10 C11 C12 -177.63(12) . . . . ?
C5 C10 C11 C12 0.55(18) . . . . ?
C10 C11 C12 C3 -1.53(18) . . . . ?
C10 C11 C12 C13 176.20(12) . . . . ?
C4 C3 C12 C11 1.39(18) . . . . ?
C2 C3 C12 C11 179.20(11) . . . . ?
C4 C3 C12 C13 -176.43(11) . . . . ?
C2 C3 C12 C13 1.38(17) . . . . ?
C11 C12 C13 C14 -177.05(12) . . . . ?
C3 C12 C13 C14 0.69(18) . . . . ?
C12 C13 C14 C1 -2.02(18) . . . . ?
C12 C13 C14 Si2 -175.28(11) . . . . ?
C2 C1 C14 C13 1.28(18) . . . . ?
Si1 C1 C14 C13 175.13(10) . . . . ?
C2 C1 C14 Si2 176.85(10) . . . . ?
Si1 C1 C14 Si2 -9.30(8) . . . . ?
C23 Si2 C14 C13 -22.45(17) . . . . ?
Si1 Si2 C14 C13 -177.98(15) . . . . ?
C23 Si2 C14 C1 163.48(7) . . . . ?
Si1 Si2 C14 C1 7.95(7) . . . . ?
C1 Si1 C15 C16 37.32(10) . . . . ?
Si2 Si1 C15 C16 173.07(6) . . . . ?
C1 Si1 C15 Si3 167.33(6) . . . . ?
Si2 Si1 C15 Si3 -56.92(11) . . . . ?
C1 Si1 C15 Si4 -72.92(8) . . . . ?
Si2 Si1 C15 Si4 62.83(11) . . . . ?
Si1 C15 C16 C17 70.54(13) . . . . ?
Si3 C15 C16 C17 -56.63(14) . . . . ?
Si4 C15 C16 C17 -178.29(10) . . . . ?
C15 C16 C17 C18 -41.25(16) . . . . ?
C15 C16 C17 C20 83.84(15) . . . . ?
C15 C16 C17 C19 -159.18(12) . . . . ?
C14 Si2 C23 C24 42.14(11) . . . . ?
Si1 Si2 C23 C24 173.24(6) . . . . ?
C14 Si2 C23 Si6 172.34(6) . . . . ?
Si1 Si2 C23 Si6 -56.56(11) . . . . ?
C14 Si2 C23 Si5 -68.06(8) . . . . ?
Si1 Si2 C23 Si5 63.05(10) . . . . ?
Si2 C23 C24 C25 69.94(14) . . . . ?
Si6 C23 C24 C25 -56.34(15) . . . . ?
Si5 C23 C24 C25 -177.68(10) . . . . ?
C23 C24 C25 C26 -47.52(17) . . . . ?
C23 C24 C25 C28 78.34(15) . . . . ?
C23 C24 C25 C27 -165.04(12) . . . . ?
C45 C40 C41 C42 0.8(2) . . . . ?
C39 C40 C41 C42 -179.77(15) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C41 C42 C43 C44 -0.1(2) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C41 C40 C45 C44 -0.6(2) . . . . ?
C39 C40 C45 C44 179.97(15) . . . . ?
C43 C44 C45 C40 0.1(3) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.051


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
