# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_255
_audit_block_doi                 10.5517/ccdc.csd.cc285mrv
_database_code_depnum_ccdc_archive 'CCDC 2090787'
loop_
_audit_author_name
_audit_author_address
'Chao yang '
;Tianjin University
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_chemical_formula_moiety         'C32 H33 Si'
_chemical_formula_sum            'C64 H66 Si2'
_chemical_formula_weight         445.704
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21559999883174896
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000825971365
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.1406999826431274
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.2848(5)
_cell_length_b                   7.9227(1)
_cell_length_c                   19.2800(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.080(4)
_cell_angle_gamma                90
_cell_volume                     2486.81(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6046
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.6640
_cell_measurement_theta_min      2.7550
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             959.375
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9550
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16506
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9550
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.59
_diffrn_reflns_theta_min         2.76
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9550
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    0.19    --  -47.00  47.00 -89.00   52
  2  ω    -99.00 -69.00   0.50    0.19    --  -47.00 -47.00 121.00   60
  3  ω     36.00 118.00   0.50    0.19    --   47.00  47.00 -89.00  164
  4  ω    -24.00  63.00   0.50    0.19    --   47.00 -47.00 121.00  174
  5  ω   -100.00 -74.00   0.50    0.78    -- -100.00  47.00 -89.00   52
  6  ω   -131.00-105.00   0.50    0.78    -- -100.00 -47.00 121.00   52
  7  ω     93.00 156.00   0.50    0.78    --  107.61  47.00 -89.00  126
  8  ω     36.00 121.00   0.50    0.78    --  107.61 -47.00 121.00  170
  9  ω    -95.00 -26.00   0.50    0.19    --  -47.00 125.00-120.00  138
 10  ω     84.00 109.00   0.50    0.19    --   47.00 125.00-150.00   50
 11  ω   -114.00 -24.00   0.50    0.78    -- -100.00  19.00 120.00  180
 12  ω   -114.00 -45.00   0.50    0.78    -- -100.00  37.00 120.00  138
 13  ω   -170.00-101.00   0.50    0.78    -- -100.00 -99.00-150.00  138
 14  ω    145.00 173.00   0.50    0.78    --  107.61  19.00 150.00   56
 15  ω     98.00 143.00   0.50    0.78    --  107.61  19.00 150.00   90
 16  ω     93.00 175.00   0.50    0.78    --  107.61  37.00-120.00  164
 17  ω     51.00 124.00   0.50    0.78    --  107.61 -57.00   0.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0515700000
_diffrn_orient_matrix_UB_12      0.1075608000
_diffrn_orient_matrix_UB_13      0.0726314000
_diffrn_orient_matrix_UB_21      0.0634089000
_diffrn_orient_matrix_UB_22      0.0319621000
_diffrn_orient_matrix_UB_23      -0.0304288000
_diffrn_orient_matrix_UB_31      -0.0477021000
_diffrn_orient_matrix_UB_32      0.1587850000
_diffrn_orient_matrix_UB_33      -0.0431083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -22
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -11
_reflns_number_gt                3938
_reflns_number_total             4983
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3614
_refine_diff_density_min         -0.2992
_refine_diff_density_rms         0.0657
_refine_ls_d_res_high            0.7925
_refine_ls_d_res_low             15.9952
_refine_ls_goodness_of_fit_ref   1.0285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.0285
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²+0.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1526
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00Q(H00Q)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00R(H00R), C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00J(H00a,H00b,H00c), C00P(H00d,H00e,H00f), C00T(H00h,H00j,H00p), C00U(H00t,
 H00u,H00v), C00V(H00w,H00x,H00y), C00W(H00z,H,Ha), C00X(H00,Hb,Hc)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Si01 Si 0.58310(3) 1.09206(6) 0.78371(3) 0.03255(16) Uani 1.000000 .
C002 C 0.44613(12) 0.5750(2) 0.59652(10) 0.0305(4) Uani 1.000000 .
C003 C 0.52705(11) 0.5646(2) 0.52478(10) 0.0298(4) Uani 1.000000 .
C004 C 0.33416(11) 0.3620(2) 0.57246(10) 0.0317(4) Uani 1.000000 .
C005 C 0.60334(11) 0.5675(2) 0.44787(10) 0.0300(4) Uani 1.000000 .
C006 C 0.51263(12) 0.6305(2) 0.58359(10) 0.0315(4) Uani 1.000000 .
H006 H 0.54752(12) 0.7137(2) 0.61570(10) 0.0378(5) Uiso 1.000000 R
C007 C 0.59121(11) 0.6257(2) 0.50867(10) 0.0311(4) Uani 1.000000 .
H007 H 0.62626(11) 0.7085(2) 0.54088(10) 0.0373(5) Uiso 1.000000 R
C008 C 0.30480(12) 0.4714(2) 0.61489(11) 0.0331(4) Uani 1.000000 .
C009 C 0.51484(12) 0.9167(2) 0.72979(11) 0.0327(4) Uani 1.000000 .
C00A C 0.47305(12) 0.7999(2) 0.69219(10) 0.0323(4) Uani 1.000000 .
C00B C 0.42381(12) 0.6621(2) 0.64720(10) 0.0314(4) Uani 1.000000 .
C00C C 0.23587(13) 0.4266(2) 0.62514(11) 0.0371(4) Uani 1.000000 .
C00D C 0.34941(12) 0.6211(2) 0.65163(11) 0.0335(4) Uani 1.000000 .
C00E C 0.30402(12) 0.1982(2) 0.55492(11) 0.0335(4) Uani 1.000000 .
C00F C 0.23280(13) 0.1505(3) 0.56441(11) 0.0373(4) Uani 1.000000 .
C00G C 0.51738(13) 1.2834(2) 0.77349(12) 0.0388(4) Uani 1.000000 .
H00G H 0.50025(13) 1.3279(2) 0.72093(12) 0.0465(5) Uiso 1.000000 R
C00H C 0.19603(13) 0.2657(3) 0.59547(11) 0.0386(4) Uani 1.000000 .
C00I C 0.32107(14) 0.7238(3) 0.69294(12) 0.0401(5) Uani 1.000000 .
H00I H 0.35001(14) 0.8211(3) 0.71693(12) 0.0482(5) Uiso 1.000000 R
C00J C 0.34408(13) 0.0625(2) 0.52924(12) 0.0390(4) Uani 1.000000 .
H00a H 0.3124(6) 0.0440(15) 0.4743(2) 0.0585(7) Uiso 1.000000 GR
H00b H 0.3986(4) 0.0972(9) 0.5404(9) 0.0585(7) Uiso 1.000000 GR
H00c H 0.3467(9) -0.0402(6) 0.5567(7) 0.0585(7) Uiso 1.000000 GR
C00K C 0.25064(14) 0.6833(3) 0.69880(13) 0.0452(5) Uani 1.000000 .
H00K H 0.23139(14) 0.7555(3) 0.72487(13) 0.0542(6) Uiso 1.000000 R
C00L C 0.19579(14) -0.0102(3) 0.54078(12) 0.0433(5) Uani 1.000000 .
H00L H 0.21895(14) -0.0877(3) 0.52028(12) 0.0519(6) Uiso 1.000000 R
C00M C 0.64513(14) 1.0208(3) 0.88787(12) 0.0452(5) Uani 1.000000 .
H00M H 0.67787(14) 1.1174(3) 0.91768(12) 0.0542(6) Uiso 1.000000 R
C00N C 0.20888(14) 0.5369(3) 0.66632(13) 0.0436(5) Uani 1.000000 .
H00N H 0.16212(14) 0.5099(3) 0.67153(13) 0.0524(6) Uiso 1.000000 R
C00O C 0.12407(14) 0.2171(3) 0.59999(13) 0.0473(5) Uani 1.000000 .
H00O H 0.09888(14) 0.2934(3) 0.61897(13) 0.0567(6) Uiso 1.000000 R
C00P C 0.43903(14) 1.2464(3) 0.78009(13) 0.0461(5) Uani 1.000000 .
H00d H 0.4070(5) 1.1642(17) 0.7417(7) 0.0691(8) Uiso 1.000000 GR
H00e H 0.45296(14) 1.203(2) 0.8311(4) 0.0691(8) Uiso 1.000000 GR
H00f H 0.4078(6) 1.3484(5) 0.7716(11) 0.0691(8) Uiso 1.000000 GR
C00Q C 0.65210(13) 1.1216(3) 0.73588(14) 0.0433(5) Uani 1.000000 .
H00Q H 0.67791(13) 1.0117(3) 0.73862(14) 0.0520(6) Uiso 1.000000 R
C00R C 0.12674(16) -0.0545(3) 0.54733(13) 0.0506(6) Uani 1.000000 .
H00R H 0.10400(16) -0.1613(3) 0.53190(13) 0.0607(7) Uiso 1.000000 R
C00S C 0.09067(15) 0.0604(3) 0.57708(13) 0.0522(6) Uani 1.000000 .
H00S H 0.04372(15) 0.0304(3) 0.58136(13) 0.0627(7) Uiso 1.000000 R
C00T C 0.70495(15) 0.8785(3) 0.89491(14) 0.0502(6) Uani 1.000000 .
H00h H 0.67463(17) 0.7828(9) 0.8652(9) 0.0753(8) Uiso 1.000000 GR
H00j H 0.7418(8) 0.9168(8) 0.8753(10) 0.0753(8) Uiso 1.000000 GR
H00p H 0.7358(8) 0.8468(17) 0.94861(18) 0.0753(8) Uiso 1.000000 GR
C00U C 0.60530(16) 1.1652(3) 0.64937(14) 0.0530(6) Uani 1.000000 .
H00t H 0.5629(8) 1.0830(14) 0.6234(3) 0.0794(9) Uiso 1.000000 GR
H00u H 0.5810(10) 1.2750(11) 0.64348(15) 0.0794(9) Uiso 1.000000 GR
H00v H 0.6425(3) 1.165(2) 0.6268(3) 0.0794(9) Uiso 1.000000 GR
C00V C 0.56597(17) 1.4246(3) 0.83044(17) 0.0591(7) Uani 1.000000 .
H00w H 0.5821(12) 1.3879(10) 0.88287(18) 0.0886(10) Uiso 1.000000 GR
H00x H 0.6140(7) 1.4506(19) 0.8244(9) 0.0886(10) Uiso 1.000000 GR
H00y H 0.5321(5) 1.5234(9) 0.8197(8) 0.0886(10) Uiso 1.000000 GR
C00W C 0.59046(18) 0.9665(3) 0.92470(13) 0.0577(6) Uani 1.000000 .
H00z H 0.5571(9) 1.0601(8) 0.9248(11) 0.0866(10) Uiso 1.000000 GR
H H 0.5557(9) 0.8753(18) 0.8952(7) 0.0866(10) Uiso 1.000000 GR
Ha H 0.62419(18) 0.930(3) 0.9773(4) 0.0866(10) Uiso 1.000000 GR
C00X C 0.72225(18) 1.2455(4) 0.77853(19) 0.0712(8) Uani 1.000000 .
H00 H 0.7009(3) 1.3583(5) 0.7710(12) 0.1069(12) Uiso 1.000000 GR
Hb H 0.7487(10) 1.219(2) 0.8331(3) 0.1069(12) Uiso 1.000000 GR
Hc H 0.7613(8) 1.237(2) 0.7583(10) 0.1069(12) Uiso 1.000000 GR


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
Si01 C009 1.8402(19) . ?
Si01 C00G 1.888(2) . ?
Si01 C00M 1.888(2) . ?
Si01 C00Q 1.886(2) . ?
C002 C005 1.457(2) 3_666 ?
C002 C006 1.418(3) . ?
C002 C00B 1.400(3) . ?
C003 C003 1.442(3) 3_666 ?
C003 C006 1.378(3) . ?
C003 C007 1.428(3) . ?
C004 C005 1.476(2) 3_666 ?
C004 C008 1.452(3) . ?
C004 C00E 1.390(3) . ?
C005 C007 1.368(3) . ?
C006 H006 0.9300 . ?
C007 H007 0.9300 . ?
C008 C00C 1.407(3) . ?
C008 C00D 1.431(3) . ?
C009 C00A 1.209(3) . ?
C00A C00B 1.430(3) . ?
C00B C00D 1.438(3) . ?
C00C C00H 1.451(3) . ?
C00C C00N 1.412(3) . ?
C00D C00I 1.393(3) . ?
C00E C00F 1.445(3) . ?
C00E C00J 1.506(3) . ?
C00F C00H 1.418(3) . ?
C00F C00L 1.416(3) . ?
C00G H00G 0.9800 . ?
C00G C00P 1.523(3) . ?
C00G C00V 1.535(3) . ?
C00H C00O 1.411(3) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.381(3) . ?
C00J H00a 0.9600 . ?
C00J H00b 0.9600 . ?
C00J H00c 0.9600 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.373(3) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.371(3) . ?
C00M H00M 0.9800 . ?
C00M C00T 1.533(3) . ?
C00M C00W 1.528(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.365(3) . ?
C00P H00d 0.9600 . ?
C00P H00e 0.9600 . ?
C00P H00f 0.9600 . ?
C00Q H00Q 0.9800 . ?
C00Q C00U 1.528(3) . ?
C00Q C00X 1.525(3) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.392(4) . ?
C00S H00S 0.9300 . ?
C00T H00h 0.9600 . ?
C00T H00j 0.9600 . ?
C00T H00p 0.9600 . ?
C00U H00t 0.9600 . ?
C00U H00u 0.9600 . ?
C00U H00v 0.9600 . ?
C00V H00w 0.9600 . ?
C00V H00x 0.9600 . ?
C00V H00y 0.9600 . ?
C00W H00z 0.9600 . ?
C00W H 0.9600 . ?
C00W Ha 0.9600 . ?
C00X H00 0.9600 . ?
C00X Hb 0.9600 . ?
C00X Hc 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G Si01 C009 108.13(9) . . ?
C00M Si01 C009 107.45(9) . . ?
C00M Si01 C00G 113.37(9) . . ?
C00Q Si01 C009 104.48(9) . . ?
C00Q Si01 C00G 112.65(9) . . ?
C00Q Si01 C00M 110.21(11) . . ?
C006 C002 C005 119.33(16) . 3_666 ?
C00B C002 C005 119.45(16) . 3_666 ?
C00B C002 C006 121.07(16) . . ?
C007 C003 C006 122.30(16) . . ?
C008 C004 C005 116.94(16) . 3_666 ?
C00E C004 C005 123.89(17) . 3_666 ?
C00E C004 C008 119.15(17) . . ?
C004 C005 C002 119.08(16) 3_666 3_666 ?
C007 C005 C002 117.71(16) . 3_666 ?
C007 C005 C004 123.16(16) . 3_666 ?
C003 C006 C002 121.87(16) . . ?
H006 C006 C002 119.07(10) . . ?
H006 C006 C003 119.07(11) . . ?
C005 C007 C003 122.81(16) . . ?
H007 C007 C003 118.59(10) . . ?
H007 C007 C005 118.59(11) . . ?
C00C C008 C004 120.87(17) . . ?
C00D C008 C004 120.00(17) . . ?
C00D C008 C00C 118.98(17) . . ?
C00A C009 Si01 175.98(17) . . ?
C00B C00A C009 179.51(19) . . ?
C00A C00B C002 119.77(17) . . ?
C00D C00B C002 120.95(16) . . ?
C00D C00B C00A 119.19(16) . . ?
C00H C00C C008 119.16(18) . . ?
C00N C00C C008 119.20(18) . . ?
C00N C00C C00H 121.61(18) . . ?
C00B C00D C008 119.93(17) . . ?
C00I C00D C008 119.37(18) . . ?
C00I C00D C00B 120.68(17) . . ?
C00F C00E C004 119.56(18) . . ?
C00J C00E C004 123.24(18) . . ?
C00J C00E C00F 117.15(17) . . ?
C00H C00F C00E 120.87(18) . . ?
C00L C00F C00E 121.35(19) . . ?
C00L C00F C00H 117.74(19) . . ?
H00G C00G Si01 106.60(6) . . ?
C00P C00G Si01 114.51(14) . . ?
C00P C00G H00G 106.60(11) . . ?
C00V C00G Si01 112.12(15) . . ?
C00V C00G H00G 106.60(13) . . ?
C00V C00G C00P 109.91(19) . . ?
C00F C00H C00C 118.87(18) . . ?
C00O C00H C00C 122.0(2) . . ?
C00O C00H C00F 119.02(19) . . ?
H00I C00I C00D 119.51(12) . . ?
C00K C00I C00D 120.97(19) . . ?
C00K C00I H00I 119.51(12) . . ?
H00a C00J C00E 109.5 . . ?
H00b C00J C00E 109.5 . . ?
H00b C00J H00a 109.5 . . ?
H00c C00J C00E 109.5 . . ?
H00c C00J H00a 109.5 . . ?
H00c C00J H00b 109.5 . . ?
H00K C00K C00I 119.84(12) . . ?
C00N C00K C00I 120.31(19) . . ?
C00N C00K H00K 119.84(12) . . ?
H00L C00L C00F 119.13(13) . . ?
C00R C00L C00F 121.7(2) . . ?
C00R C00L H00L 119.13(14) . . ?
H00M C00M Si01 107.54(6) . . ?
C00T C00M Si01 111.90(15) . . ?
C00T C00M H00M 107.54(12) . . ?
C00W C00M Si01 112.03(16) . . ?
C00W C00M H00M 107.54(13) . . ?
C00W C00M C00T 110.06(19) . . ?
C00K C00N C00C 120.99(19) . . ?
H00N C00N C00C 119.51(12) . . ?
H00N C00N C00K 119.51(12) . . ?
H00O C00O C00H 119.31(13) . . ?
C00S C00O C00H 121.4(2) . . ?
C00S C00O H00O 119.31(14) . . ?
H00d C00P C00G 109.5 . . ?
H00e C00P C00G 109.5 . . ?
H00e C00P H00d 109.5 . . ?
H00f C00P C00G 109.5 . . ?
H00f C00P H00d 109.5 . . ?
H00f C00P H00e 109.5 . . ?
H00Q C00Q Si01 106.05(7) . . ?
C00U C00Q Si01 113.27(15) . . ?
C00U C00Q H00Q 106.05(13) . . ?
C00X C00Q Si01 113.70(18) . . ?
C00X C00Q H00Q 106.05(15) . . ?
C00X C00Q C00U 111.0(2) . . ?
H00R C00R C00L 120.02(14) . . ?
C00S C00R C00L 120.0(2) . . ?
C00S C00R H00R 120.02(13) . . ?
C00R C00S C00O 120.1(2) . . ?
H00S C00S C00O 119.93(14) . . ?
H00S C00S C00R 119.93(13) . . ?
H00h C00T C00M 109.5 . . ?
H00j C00T C00M 109.5 . . ?
H00j C00T H00h 109.5 . . ?
H00p C00T C00M 109.5 . . ?
H00p C00T H00h 109.5 . . ?
H00p C00T H00j 109.5 . . ?
H00t C00U C00Q 109.5 . . ?
H00u C00U C00Q 109.5 . . ?
H00u C00U H00t 109.5 . . ?
H00v C00U C00Q 109.5 . . ?
H00v C00U H00t 109.5 . . ?
H00v C00U H00u 109.5 . . ?
H00w C00V C00G 109.5 . . ?
H00x C00V C00G 109.5 . . ?
H00x C00V H00w 109.5 . . ?
H00y C00V C00G 109.5 . . ?
H00y C00V H00w 109.5 . . ?
H00y C00V H00x 109.5 . . ?
H00z C00W C00M 109.5 . . ?
H C00W C00M 109.5 . . ?
H C00W H00z 109.5 . . ?
Ha C00W C00M 109.5 . . ?
Ha C00W H00z 109.5 . . ?
Ha C00W H 109.5 . . ?
H00 C00X C00Q 109.5 . . ?
Hb C00X C00Q 109.5 . . ?
Hb C00X H00 109.5 . . ?
Hc C00X C00Q 109.5 . . ?
Hc C00X H00 109.5 . . ?
Hc C00X Hb 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
C002 C005 C004 C008 21.62(19) . 3_666 . . ?
C002 C005 C004 C00E -156.88(17) . 3_666 . . ?
C002 C005 C007 C003 -6.7(2) 3_666 . . . ?
C002 C006 C003 C003 -0.1(2) . . . 3_666 ?
C002 C006 C003 C007 176.64(17) . . . . ?
C002 C00B C00D C008 11.3(2) . . . . ?
C002 C00B C00D C00I -170.21(18) . . . . ?
C003 C003 C007 C005 0.4(3) 3_666 . . . ?
C003 C007 C005 C004 175.68(17) . . . 3_666 ?
C004 C008 C00C C00H 2.5(2) . . . . ?
C004 C008 C00C C00N -179.60(19) . . . . ?
C004 C008 C00D C00B -0.7(2) . . . . ?
C004 C008 C00D C00I -179.21(18) . . . . ?
C004 C00E C00F C00H -3.6(2) . . . . ?
C004 C00E C00F C00L 174.36(18) . . . . ?
C008 C00C C00H C00F 6.6(2) . . . . ?
C008 C00C C00H C00O -176.46(19) . . . . ?
C008 C00C C00N C00K -2.4(2) . . . . ?
C008 C00D C00B C00A -172.19(17) . . . . ?
C008 C00D C00I C00K -0.1(2) . . . . ?
C00A C00B C00D C00I 6.3(2) . . . . ?
C00B C00D C00I C00K -178.6(2) . . . . ?
C00C C00H C00F C00E -6.3(2) . . . . ?
C00C C00H C00F C00L 175.74(19) . . . . ?
C00C C00H C00O C00S -175.1(2) . . . . ?
C00C C00N C00K C00I -1.2(3) . . . . ?
C00D C00I C00K C00N 2.5(2) . . . . ?
C00E C00F C00H C00O 176.74(19) . . . . ?
C00E C00F C00L C00R -177.9(2) . . . . ?
C00F C00H C00O C00S 1.8(2) . . . . ?
C00F C00L C00R C00S 0.7(3) . . . . ?
C00H C00O C00S C00R -1.1(3) . . . . ?
C00L C00R C00S C00O -0.2(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.091
_oxdiff_exptl_absorpt_empirical_full_min 0.436
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_485
_audit_block_doi                 10.5517/ccdc.csd.cc285mvy
_database_code_depnum_ccdc_archive 'CCDC 2090790'
loop_
_audit_author_name
_audit_author_address
'Chaoyang Zong'
;Tianjin University
China
;
_audit_update_record             
;
2021-06-18 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-06-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H66 Si2'
_chemical_formula_sum            'C64 H66 Si2'
_chemical_formula_weight         891.34
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9997(2)
_cell_length_b                   8.8382(2)
_cell_length_c                   17.8954(3)
_cell_angle_alpha                94.227(2)
_cell_angle_beta                 96.681(2)
_cell_angle_gamma                94.149(2)
_cell_volume                     1249.06(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10203
_cell_measurement_temperature    302.64(10)
_cell_measurement_theta_max      74.4980
_cell_measurement_theta_min      4.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.676
_diffrn_reflns_theta_min         4.994
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.64(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -60.00   0.50    0.10    --  -45.62 137.00   6.00   50
  2  ω   -118.00 -65.00   0.50    0.10    --  -45.62-137.00 -57.00  106
  3  ω    -80.00 -55.00   0.50    0.10    --  -45.62 132.00-170.00   50
  4  ω   -118.00 -72.00   0.50    0.10    --  -45.62-132.00 120.00   92
  5  ω     28.00  97.00   0.50    0.10    --   45.62-132.00 120.00  138
  6  ω     55.00 100.00   0.50    0.10    --   45.62-137.00 -57.00   90
  7  ω     86.00 111.00   0.50    0.10    --   45.62 137.00   6.00   50
  8  ω   -145.00-120.00   0.50    0.40    -- -100.00-132.00 120.00   50
  9  ω   -125.00 -42.00   0.50    0.40    -- -100.00 137.00   6.00  166
 10  ω   -143.00-118.00   0.50    0.40    -- -100.00-137.00 -57.00   50
 11  ω   -116.00 -27.00   0.50    0.40    -- -100.00 132.00-170.00  178
 12  ω     99.00 124.00   0.50    0.40    --  101.75 137.00   6.00   50
 13  ω     51.00  76.00   0.50    0.40    --  101.75-132.00 120.00   50
 14  ω     64.00 108.00   0.50    0.40    --  101.75-137.00 -57.00   88
 15  ω     75.00 168.00   0.50    0.40    --  101.75 132.00-170.00  186
 16  ω   -118.00 -71.00   0.50    0.10    --  -45.62 -57.00 120.00   94
 17  ω   -114.00 -79.00   0.50    0.10    --  -45.62-125.00  90.00   70
 18  ω   -117.00 -73.00   0.50    0.10    --  -45.62-125.00 150.00   88
 19  ω   -118.00 -86.00   0.50    0.10    --  -45.62-125.00-180.00   64
 20  ω   -114.00 -22.00   0.50    0.10    --  -45.62 -77.00-180.00  184
 21  ω   -102.00 -27.00   0.50    0.40    -- -100.00  45.00-120.00  150
 22  ω   -137.00 -90.00   0.50    0.40    -- -100.00 -45.00 120.00   94
 23  ω   -168.00 -85.00   0.50    0.40    -- -100.00 -45.00   0.00  166
 24  ω   -172.00-102.00   0.50    0.40    -- -100.00 -45.00  30.00  140
 25  ω     31.00 117.00   0.50    0.40    --  101.75 -61.00  90.00  172
 26  ω     38.00 119.00   0.50    0.40    --  101.75 -15.00 150.00  162
 27  ω     74.00 121.00   0.50    0.40    --  101.75 -77.00 -90.00   94
 28  ω     34.00  70.00   0.50    0.40    --  101.75-125.00-180.00   72
 29  ω     90.00 117.00   0.50    0.40    --  101.75-125.00-180.00   54
 30  ω     78.00 116.00   0.50    0.40    --  101.75 -45.00 -90.00   76
 31  ω     31.00  59.00   0.50    0.40    --  101.75 -45.00 -90.00   56
 32  ω     31.00  99.00   0.50    0.40    --  101.75 -61.00 -90.00  136
 33  ω     86.00 172.00   0.50    0.40    --  101.75  77.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866867000
_diffrn_orient_matrix_UB_12      0.0277705000
_diffrn_orient_matrix_UB_13      -0.0787073000
_diffrn_orient_matrix_UB_21      -0.1228588000
_diffrn_orient_matrix_UB_22      0.0998549000
_diffrn_orient_matrix_UB_23      0.0369716000
_diffrn_orient_matrix_UB_31      0.1234434000
_diffrn_orient_matrix_UB_32      0.1414645000
_diffrn_orient_matrix_UB_33      -0.0017070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4106
_reflns_number_total             4869
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+0.8182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C50(H50), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C26(H26), C28(H28), C36(H36), C42(H42), C44(H44),
 C46(H46), C48(H48)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si00 Si 0.70366(12) 0.26670(9) 0.86315(4) 0.0661(3) Uani 1 1 d . . . . .
C2 C 0.2859(3) 0.4000(2) 0.48898(12) 0.0422(5) Uani 1 1 d . . . . .
C4 C 0.2265(3) 0.4391(3) 0.41595(13) 0.0479(5) Uani 1 1 d . . . . .
C6 C 0.6359(3) -0.2568(3) 0.49659(13) 0.0437(5) Uani 1 1 d . . . . .
C8 C 0.4456(3) 0.2379(3) 0.57924(13) 0.0472(5) Uani 1 1 d . . . . .
C10 C 0.5451(3) -0.0058(3) 0.53643(13) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.3376(3) 0.4761(3) 0.62770(13) 0.0477(5) Uani 1 1 d . . . . .
C14 C 0.4300(3) 0.3447(3) 0.63898(13) 0.0497(6) Uani 1 1 d . . . . .
C16 C 0.1981(3) 0.6453(3) 0.54214(14) 0.0479(5) Uani 1 1 d . . . . .
C18 C 0.1500(4) 0.5746(3) 0.40917(15) 0.0575(6) Uani 1 1 d . . . . .
H18 H 0.107013 0.597742 0.361181 0.069 Uiso 1 1 calc R . . . .
C20 C 0.1867(3) 0.7546(3) 0.60568(15) 0.0534(6) Uani 1 1 d . . . . .
C22 C 0.2736(3) 0.5071(3) 0.55167(13) 0.0438(5) Uani 1 1 d . . . . .
C24 C 0.3168(4) 0.5761(3) 0.68787(15) 0.0570(6) Uani 1 1 d . . . . .
H24 H 0.353269 0.551036 0.736332 0.068 Uiso 1 1 calc R . . . .
C26 C 0.5375(4) 0.1097(3) 0.59147(14) 0.0564(6) Uani 1 1 d . . . . .
H26 H 0.595619 0.102959 0.639076 0.068 Uiso 1 1 calc R . . . .
C28 C 0.1343(3) 0.6750(3) 0.46870(15) 0.0563(6) Uani 1 1 d . . . . .
H28 H 0.081239 0.763704 0.460786 0.068 Uiso 1 1 calc R . . . .
C30 C 0.2427(3) 0.7151(3) 0.67945(15) 0.0572(6) Uani 1 1 d . . . . .
C32 C 0.5092(4) 0.3231(3) 0.71302(14) 0.0581(7) Uani 1 1 d . . . . .
C34 C 0.5808(4) 0.3059(3) 0.77440(15) 0.0677(8) Uani 1 1 d . . . . .
C36 C 0.6344(3) -0.1366(3) 0.54911(14) 0.0548(6) Uani 1 1 d . . . . .
H36 H 0.695828 -0.140742 0.596242 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2401(4) 0.3484(3) 0.34245(14) 0.0666(8) Uani 1 1 d . . . . .
H38A H 0.351056 0.313314 0.343414 0.100 Uiso 1 1 calc GR . . . .
H38B H 0.220295 0.411595 0.301447 0.100 Uiso 1 1 calc GR . . . .
H38C H 0.157531 0.262578 0.335709 0.100 Uiso 1 1 calc GR . . . .
C40 C 0.8875(5) 0.4134(4) 0.88400(19) 0.0862(10) Uani 1 1 d . . . . .
H40 H 0.949786 0.392714 0.932137 0.103 Uiso 1 1 calc R . . . .
C42 C 0.1246(4) 0.8978(3) 0.59854(19) 0.0687(8) Uani 1 1 d . . . . .
H42 H 0.087768 0.926142 0.550724 0.082 Uiso 1 1 calc R . . . .
C44 C 0.2294(4) 0.8187(4) 0.74185(18) 0.0743(9) Uani 1 1 d . . . . .
H44 H 0.263427 0.792372 0.790325 0.089 Uiso 1 1 calc R . . . .
C46 C 0.1169(5) 0.9969(3) 0.6602(2) 0.0804(9) Uani 1 1 d . . . . .
H46 H 0.077242 1.092063 0.653817 0.096 Uiso 1 1 calc R . . . .
C48 C 0.1679(5) 0.9563(4) 0.7326(2) 0.0825(10) Uani 1 1 d . . . . .
H48 H 0.159993 1.023128 0.774391 0.099 Uiso 1 1 calc R . . . .
C50 C 0.7867(6) 0.0757(4) 0.8437(2) 0.1064(15) Uani 1 1 d . . . . .
H50 H 0.860200 0.094940 0.804710 0.128 Uiso 1 1 calc R . . . .
C52 C 0.9094(6) 0.0312(5) 0.9085(3) 0.1164(16) Uani 1 1 d . . . . .
H52A H 0.989937 0.115917 0.925931 0.175 Uiso 1 1 calc GR . . . .
H52B H 0.967559 -0.053496 0.891245 0.175 Uiso 1 1 calc GR . . . .
H52C H 0.848166 0.003177 0.949092 0.175 Uiso 1 1 calc GR . . . .
C54 C 0.8314(8) 0.5739(5) 0.8938(3) 0.1258(18) Uani 1 1 d . . . . .
H54A H 0.765728 0.596445 0.848155 0.189 Uiso 1 1 calc GR . . . .
H54B H 0.928968 0.645434 0.904523 0.189 Uiso 1 1 calc GR . . . .
H54C H 0.764227 0.580972 0.934786 0.189 Uiso 1 1 calc GR . . . .
C56 C 0.5638(6) 0.2866(7) 0.9404(2) 0.1140(15) Uani 1 1 d . . . . .
H56 H 0.538844 0.393529 0.940713 0.137 Uiso 1 1 calc R . . . .
C58 C 1.0112(6) 0.4067(6) 0.8245(3) 0.1242(17) Uani 1 1 d . . . . .
H58A H 1.052963 0.307561 0.821012 0.186 Uiso 1 1 calc GR . . . .
H58B H 1.103961 0.482242 0.838823 0.186 Uiso 1 1 calc GR . . . .
H58C H 0.953946 0.425955 0.776331 0.186 Uiso 1 1 calc GR . . . .
C60 C 0.6691(8) -0.0468(5) 0.8078(3) 0.136(2) Uani 1 1 d . . . . .
H60A H 0.603765 -0.087452 0.844510 0.204 Uiso 1 1 calc GR . . . .
H60B H 0.730152 -0.125454 0.786428 0.204 Uiso 1 1 calc GR . . . .
H60C H 0.595142 -0.008979 0.768551 0.204 Uiso 1 1 calc GR . . . .
C62 C 0.6535(7) 0.2768(7) 1.0198(2) 0.1326(19) Uani 1 1 d . . . . .
H62A H 0.698786 0.179480 1.022968 0.199 Uiso 1 1 calc GR . . . .
H62B H 0.574572 0.288765 1.055845 0.199 Uiso 1 1 calc GR . . . .
H62C H 0.743678 0.355991 1.030388 0.199 Uiso 1 1 calc GR . . . .
C64 C 0.3967(8) 0.2055(10) 0.9270(3) 0.178(3) Uani 1 1 d . . . . .
H64A H 0.328952 0.250178 0.887904 0.267 Uiso 1 1 calc GR . . . .
H64B H 0.344117 0.212277 0.972517 0.267 Uiso 1 1 calc GR . . . .
H64C H 0.406814 0.100502 0.911560 0.267 Uiso 1 1 calc GR . . . .


_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
Si00 C34 1.837(3) . ?
Si00 C40 1.873(4) . ?
Si00 C50 1.882(4) . ?
Si00 C56 1.883(5) . ?
C2 C4 1.414(3) . ?
C2 C6 1.478(3) 2_656 ?
C2 C22 1.431(3) . ?
C4 C18 1.391(3) . ?
C4 C38 1.508(4) . ?
C6 C8 1.462(3) 2_656 ?
C6 C36 1.367(3) . ?
C8 C14 1.396(3) . ?
C8 C26 1.412(3) . ?
C10 C10 1.430(4) 2_656 ?
C10 C26 1.375(3) . ?
C10 C36 1.421(3) . ?
C12 C14 1.436(3) . ?
C12 C22 1.450(3) . ?
C12 C24 1.375(3) . ?
C14 C32 1.433(3) . ?
C16 C20 1.453(3) . ?
C16 C22 1.413(3) . ?
C16 C28 1.404(3) . ?
C18 H18 0.9300 . ?
C18 C28 1.359(4) . ?
C20 C30 1.421(4) . ?
C20 C42 1.402(4) . ?
C24 H24 0.9300 . ?
C24 C30 1.413(4) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C30 C44 1.410(4) . ?
C32 C34 1.203(4) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C54 1.522(6) . ?
C40 C58 1.537(6) . ?
C42 H42 0.9300 . ?
C42 C46 1.368(4) . ?
C44 H44 0.9300 . ?
C44 C48 1.358(4) . ?
C46 H46 0.9300 . ?
C46 C48 1.392(5) . ?
C48 H48 0.9300 . ?
C50 H50 0.9800 . ?
C50 C52 1.523(5) . ?
C50 C60 1.442(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C62 1.526(5) . ?
C56 C64 1.456(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Si00 C40 108.25(15) . . ?
C34 Si00 C50 105.56(15) . . ?
C34 Si00 C56 107.80(18) . . ?
C40 Si00 C50 108.4(2) . . ?
C40 Si00 C56 108.9(2) . . ?
C50 Si00 C56 117.6(3) . . ?
C4 C2 C6 123.4(2) . 2_656 ?
C4 C2 C22 117.9(2) . . ?
C22 C2 C6 118.7(2) . 2_656 ?
C2 C4 C38 126.2(2) . . ?
C18 C4 C2 118.5(2) . . ?
C18 C4 C38 115.3(2) . . ?
C8 C6 C2 119.0(2) 2_656 2_656 ?
C36 C6 C2 125.0(2) . 2_656 ?
C36 C6 C8 116.0(2) . 2_656 ?
C14 C8 C6 120.1(2) . 2_656 ?
C14 C8 C26 120.6(2) . . ?
C26 C8 C6 119.3(2) . 2_656 ?
C26 C10 C10 117.9(3) . 2_656 ?
C26 C10 C36 123.3(2) . . ?
C36 C10 C10 118.9(3) . 2_656 ?
C14 C12 C22 119.4(2) . . ?
C24 C12 C14 120.5(2) . . ?
C24 C12 C22 120.0(2) . . ?
C8 C14 C12 121.4(2) . . ?
C8 C14 C32 119.2(2) . . ?
C32 C14 C12 119.4(2) . . ?
C22 C16 C20 121.7(2) . . ?
C28 C16 C20 120.3(2) . . ?
C28 C16 C22 117.9(2) . . ?
C4 C18 H18 118.1 . . ?
C28 C18 C4 123.7(2) . . ?
C28 C18 H18 118.1 . . ?
C30 C20 C16 118.3(2) . . ?
C42 C20 C16 123.8(3) . . ?
C42 C20 C30 117.9(2) . . ?
C2 C22 C12 120.6(2) . . ?
C16 C22 C2 121.7(2) . . ?
C16 C22 C12 117.7(2) . . ?
C12 C24 H24 118.5 . . ?
C12 C24 C30 123.0(2) . . ?
C30 C24 H24 118.5 . . ?
C8 C26 H26 118.4 . . ?
C10 C26 C8 123.2(2) . . ?
C10 C26 H26 118.4 . . ?
C16 C28 H28 119.9 . . ?
C18 C28 C16 120.1(2) . . ?
C18 C28 H28 119.9 . . ?
C24 C30 C20 119.0(2) . . ?
C44 C30 C20 119.0(3) . . ?
C44 C30 C24 121.9(3) . . ?
C34 C32 C14 177.9(3) . . ?
C32 C34 Si00 174.1(3) . . ?
C6 C36 C10 124.3(2) . . ?
C6 C36 H36 117.8 . . ?
C10 C36 H36 117.8 . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si00 C40 H40 107.2 . . ?
C54 C40 Si00 112.0(3) . . ?
C54 C40 H40 107.2 . . ?
C54 C40 C58 109.5(4) . . ?
C58 C40 Si00 113.3(3) . . ?
C58 C40 H40 107.2 . . ?
C20 C42 H42 119.2 . . ?
C46 C42 C20 121.5(3) . . ?
C46 C42 H42 119.2 . . ?
C30 C44 H44 119.4 . . ?
C48 C44 C30 121.3(3) . . ?
C48 C44 H44 119.4 . . ?
C42 C46 H46 119.8 . . ?
C42 C46 C48 120.4(3) . . ?
C48 C46 H46 119.8 . . ?
C44 C48 C46 119.8(3) . . ?
C44 C48 H48 120.1 . . ?
C46 C48 H48 120.1 . . ?
Si00 C50 H50 102.7 . . ?
C52 C50 Si00 113.4(3) . . ?
C52 C50 H50 102.7 . . ?
C60 C50 Si00 117.8(3) . . ?
C60 C50 H50 102.7 . . ?
C60 C50 C52 114.7(4) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C54 H54A 109.5 . . ?
C40 C54 H54B 109.5 . . ?
C40 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si00 C56 H56 102.9 . . ?
C62 C56 Si00 114.4(4) . . ?
C62 C56 H56 102.9 . . ?
C64 C56 Si00 117.3(4) . . ?
C64 C56 H56 102.9 . . ?
C64 C56 C62 113.8(4) . . ?
C40 C58 H58A 109.5 . . ?
C40 C58 H58B 109.5 . . ?
C40 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C60 H60A 109.5 . . ?
C50 C60 H60B 109.5 . . ?
C50 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.954
_oxdiff_exptl_absorpt_empirical_full_min 0.482
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
