# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1468
_database_code_depnum_ccdc_archive 'CCDC 2039513'
loop_
_audit_author_name
_audit_author_address
'Zhao Xiaoli'
;ECNU
China
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 O2 Si'
_chemical_formula_sum            'C30 H44 O2 Si'
_chemical_formula_weight         464.74
_chemical_absolute_configuration unk
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.73005(4)
_cell_length_b                   16.35357(8)
_cell_length_c                   21.62262(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2733.40(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56358
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      74.1310
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  59.00   1.00    1.00    --    0.00  26.00 -61.00   77
  2  ω    160.00 185.00   1.00    1.00    --   95.80  26.00 -61.00   25
  3  ω     35.00  82.00   1.00    1.00    --   95.80 -26.00 135.00   47
  4  ω     76.00 128.00   1.00    1.00    --   95.80  26.00 -61.00   52
  5  ω    -81.00 -47.00   1.00    1.00    --    0.00 -26.00 135.00   34
  6  ω    -17.00  27.00   1.00    1.00    --    0.00 -77.00  90.00   44
  7  ω    -23.00  50.00   1.00    1.00    --    0.00  57.00  90.00   73
  8  ω    -37.00  19.00   1.00    1.00    --    0.00 -26.00 135.00   56
  9  ω     57.00  84.00   1.00    1.00    --    0.00  57.00  90.00   27
 10  ω    -19.00  67.00   1.00    1.00    --    0.00  38.00-180.00   86
 11  ω     -6.00  22.00   1.00    1.00    --    0.00 -57.00 -90.00   28
 12  ω    -19.00  26.00   1.00    1.00    --    0.00  38.00   0.00   45
 13  ω    -72.00 -29.00   1.00    1.00    --    0.00 -57.00 -90.00   43
 14  ω    -88.00 -44.00   1.00    1.00    --    0.00 -77.00  90.00   44
 15  ω      6.00  66.00   1.00    1.00    --    0.00  38.00  60.00   60
 16  ω    -32.00  23.00   1.00    1.00    --    0.00 -57.00  60.00   55
 17  ω     40.00  81.00   1.00    1.00    --    0.00  38.00   0.00   41
 18  ω    -83.00 -57.00   1.00    1.00    --    0.00 -57.00  60.00   26
 19  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 20  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 21  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 22  ω     73.00 178.00   1.00    1.00    --   95.80  61.00 120.00  105
 23  ω     67.00 126.00   1.00    1.00    --   95.80  73.00  83.43   59
 24  ω    151.00 177.00   1.00    1.00    --   95.80  82.00-150.00   26
 25  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 139.31   25
 26  ω    130.00 156.00   1.00    1.00    --   95.80  61.00-120.00   26
 27  ω    136.00 164.00   1.00    1.00    --   95.80  77.00 -90.00   28
 28  ω     14.00 126.00   1.00    1.00    --   95.80 -82.00-150.00  112
 29  ω    120.00 151.00   1.00    1.00    --   95.80  45.00  60.00   31
 30  ω     70.00 184.00   1.00    1.00    --   95.80  64.00 -51.29  114
 31  ω     67.00 103.00   1.00    1.00    --   95.80  71.00-115.13   36
 32  ω    148.00 175.00   1.00    1.00    --   95.80  71.00-115.13   27
 33  ω     65.00  90.00   1.00    1.00    --   95.80  76.00-152.67   25
 34  ω     64.00 103.00   1.00    1.00    --   95.80  82.00 150.00   39
 35  ω     75.00 102.00   1.00    1.00    --   95.80  45.00  30.00   27
 36  ω    115.00 184.00   1.00    1.00    --   95.80  63.00-171.61   69
 37  ω     71.00 185.00   1.00    1.00    --   95.80  61.00-150.00  114
 38  ω      6.00 125.00   1.00    1.00    --   95.80 -77.00 -60.00  119
 39  ω     70.00  98.00   1.00    1.00    --   95.80  63.00-171.61   28
 40  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 41  ω     63.00  92.00   1.00    1.00    --   95.80  82.00  30.00   29
 42  ω     66.00  91.00   1.00    1.00    --   95.80  74.00-176.81   25
 43  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 44  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 45  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-180.00   26
 46  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 47  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -58.34   25
 48  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-120.00   26
 49  ω    103.00 183.00   1.00    1.00    --   95.80  81.00 -80.49   80
 50  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 51  ω     63.00  95.00   1.00    1.00    --   95.80  81.00 -80.49   32
 52  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 53  ω    113.00 139.00   1.00    1.00    --   95.80  82.00 120.00   26
 54  ω     75.00 113.00   1.00    1.00    --   95.80  45.00  60.00   38
 55  ω    134.00 179.00   1.00    1.00    --   95.80  82.00-120.00   45
 56  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 57  ω     71.00 177.00   1.00    1.00    --   95.80  61.00 150.00  106
 58  ω     71.00  97.00   1.00    1.00    --   95.80  61.00   0.00   26
 59  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 60  ω    107.00 185.00   1.00    1.00    --   95.80  82.00   0.00   78
 61  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  25.74   25
 62  ω     45.00 108.00   1.00    1.00    --   95.80 -82.00 -90.00   63
 63  ω     76.00 137.00   1.00    1.00    --   95.80  45.00  90.00   61
 64  ω    144.00 170.00   1.00    1.00    --   95.80  45.00  90.00   26
 65  ω     53.00 126.00   1.00    1.00    --   95.80 -82.00  60.00   73
 66  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 67  ω     75.00 101.00   1.00    1.00    --   95.80  45.00 -60.00   26
 68  ω     76.00 101.00   1.00    1.00    --   95.80  40.00   1.85   25
 69  ω    145.00 170.00   1.00    1.00    --   95.80  69.00 -19.54   25
 70  ω     68.00  93.00   1.00    1.00    --   95.80  69.00 -19.54   25
 71  ω     74.00 100.00   1.00    1.00    --   95.80  49.00  43.22   26
 72  ω    120.00 185.00   1.00    1.00    --   95.80  49.00  43.22   65
 73  ω    129.00 154.00   1.00    1.00    --   95.80  77.00   0.00   25
 74  ω    160.00 185.00   1.00    1.00    --   95.80  77.00  60.00   25
 75  ω     78.00 126.00   1.00    1.00    --   95.80 -82.00 -30.00   48
 76  ω     59.00 124.00   1.00    1.00    --   95.80 -82.00 120.00   65
 77  ω    139.00 182.00   1.00    1.00    --   95.80  82.00 139.31   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1908610000
_diffrn_orient_matrix_UB_12      -0.0101615000
_diffrn_orient_matrix_UB_13      -0.0189060000
_diffrn_orient_matrix_UB_21      -0.0108139000
_diffrn_orient_matrix_UB_22      0.0920761000
_diffrn_orient_matrix_UB_23      -0.0144240000
_diffrn_orient_matrix_UB_31      0.0561378000
_diffrn_orient_matrix_UB_32      -0.0169101000
_diffrn_orient_matrix_UB_33      -0.0672134000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4875
_reflns_number_total             4885
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.147
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C21(H21)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
C1 C 0.9280(2) 0.57539(10) 0.41974(8) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.9195(2) 0.60124(11) 0.47835(8) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.969389 0.568892 0.508903 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8359(3) 0.67781(11) 0.49705(9) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.7785(3) 0.73250(11) 0.44545(9) 0.0288(4) Uani 1 1 d . . . . .
H4A H 0.875682 0.764974 0.431195 0.035 Uiso 1 1 calc R . . . .
H4B H 0.689859 0.769542 0.460361 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7069(3) 0.68182(11) 0.39168(9) 0.0261(4) Uani 1 1 d . . . . .
H5A H 0.674783 0.718506 0.358355 0.031 Uiso 1 1 calc R . . . .
H5B H 0.602854 0.654046 0.405346 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8349(2) 0.61777(10) 0.36645(8) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.7310(2) 0.55133(10) 0.32992(8) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.643679 0.530603 0.358804 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6296(3) 0.58650(12) 0.27486(9) 0.0360(5) Uani 1 1 d . . . . .
H8A H 0.558332 0.631531 0.289087 0.043 Uiso 1 1 calc R . . . .
H8B H 0.710588 0.607863 0.244627 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5139(3) 0.52215(12) 0.24381(10) 0.0332(5) Uani 1 1 d . . . . .
H9A H 0.425085 0.504755 0.272628 0.040 Uiso 1 1 calc R . . . .
H9B H 0.457218 0.546219 0.208170 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6194(2) 0.44812(10) 0.22329(8) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.5155(2) 0.37059(10) 0.20212(8) 0.0184(3) Uani 1 1 d . . . . .
C12 C 0.6461(2) 0.29989(10) 0.21378(8) 0.0196(4) Uani 1 1 d . . . . .
H12A H 0.588560 0.254469 0.234023 0.024 Uiso 1 1 calc R . . . .
H12B H 0.693502 0.280704 0.174867 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7921(2) 0.33364(10) 0.25546(8) 0.0210(4) Uani 1 1 d . . . . .
H13A H 0.816824 0.296479 0.289294 0.025 Uiso 1 1 calc R . . . .
H13B H 0.897224 0.342628 0.231905 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7183(2) 0.41443(10) 0.27940(7) 0.0161(3) Uani 1 1 d . . . . .
H14 H 0.630732 0.400043 0.310321 0.019 Uiso 1 1 calc R . . . .
C15 C 0.8387(2) 0.47631(10) 0.31029(8) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.927502 0.493467 0.280663 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9258(2) 0.43848(11) 0.36683(8) 0.0211(4) Uani 1 1 d . . . . .
H16A H 1.000770 0.394276 0.353540 0.025 Uiso 1 1 calc R . . . .
H16B H 0.837948 0.415493 0.393728 0.025 Uiso 1 1 calc R . . . .
C17 C 1.0322(3) 0.50089(11) 0.40307(9) 0.0248(4) Uani 1 1 d . . . . .
H17A H 1.075221 0.475573 0.440607 0.030 Uiso 1 1 calc R . . . .
H17B H 1.131147 0.517366 0.378455 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9710(3) 0.66057(12) 0.32543(9) 0.0322(5) Uani 1 1 d . . . . .
H18A H 1.034700 0.699314 0.349809 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.913964 0.688503 0.292132 0.048 Uiso 1 1 calc GR . . . .
H18C H 1.049048 0.620505 0.308852 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.3492(2) 0.36183(11) 0.23889(8) 0.0205(4) Uani 1 1 d . . . . .
H19 H 0.251008 0.386837 0.222764 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3312(2) 0.32261(11) 0.29083(8) 0.0207(4) Uani 1 1 d . . . . .
C21 C 0.3205(2) 0.28642(11) 0.34480(8) 0.0212(4) Uani 1 1 d . . . . .
H21 H 0.288318 0.231671 0.346456 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3569(2) 0.32883(11) 0.40131(8) 0.0201(4) Uani 1 1 d . . . . .
C23 C 0.3909(2) 0.36409(11) 0.44877(8) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.4248(3) 0.52375(11) 0.51978(9) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.495517 0.545560 0.487215 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.458940 0.547501 0.558513 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.305676 0.536459 0.511773 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.6842(2) 0.38503(12) 0.53779(8) 0.0258(4) Uani 1 1 d . . . . .
H25A H 0.697796 0.326706 0.539093 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.719881 0.408095 0.576576 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.754198 0.407089 0.505124 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.3111(2) 0.36204(10) 0.58422(8) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.1213(2) 0.38379(13) 0.57255(10) 0.0306(4) Uani 1 1 d . . . . .
H27A H 0.087983 0.365128 0.532179 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.106825 0.442001 0.574967 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.050113 0.357870 0.603193 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.3324(3) 0.26883(11) 0.58131(9) 0.0303(4) Uani 1 1 d . . . . .
H28A H 0.253614 0.243562 0.609822 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.448940 0.254475 0.592150 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.307930 0.250126 0.540146 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.3637(3) 0.39078(12) 0.64935(8) 0.0255(4) Uani 1 1 d . . . . .
H29A H 0.349648 0.448977 0.652285 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.482506 0.376798 0.656802 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.291743 0.364493 0.679583 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.7402(3) 0.47129(14) 0.16966(9) 0.0350(5) Uani 1 1 d . . . . .
H30A H 0.673081 0.492902 0.136067 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.801696 0.423613 0.155970 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.821306 0.511847 0.183430 0.053 Uiso 1 1 calc GR . . . .
O1 O 0.45706(18) 0.37549(8) 0.13956(5) 0.0230(3) Uani 1 1 d . . . . .
H1 H 0.534064 0.359852 0.116309 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.8211(2) 0.69717(9) 0.55166(6) 0.0358(4) Uani 1 1 d . . . . .
Si1 Si 0.45273(6) 0.41067(3) 0.52337(2) 0.01691(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.338(3) . ?
C1 C6 1.525(2) . ?
C1 C17 1.504(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.466(3) . ?
C3 C4 1.497(3) . ?
C3 O2 1.228(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.540(3) . ?
C6 C7 1.565(2) . ?
C6 C18 1.544(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.537(2) . ?
C7 C15 1.542(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.536(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.526(3) . ?
C10 C11 1.569(2) . ?
C10 C14 1.536(2) . ?
C10 C30 1.536(3) . ?
C11 C12 1.555(2) . ?
C11 C19 1.518(2) . ?
C11 O1 1.429(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.547(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.529(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.529(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.527(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.301(3) . ?
C20 C21 1.311(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.433(2) . ?
C22 C23 1.206(3) . ?
C23 Si1 1.8470(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si1 1.8634(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si1 1.8641(18) . ?
C26 C27 1.531(3) . ?
C26 C28 1.534(2) . ?
C26 C29 1.539(2) . ?
C26 Si1 1.8871(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 H1 0.8200 . ?

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 C1 C6 123.30(16) . . ?
C2 C1 C17 120.61(15) . . ?
C17 C1 C6 116.09(15) . . ?
C1 C2 H2 118.2 . . ?
C1 C2 C3 123.56(16) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 115.81(16) . . ?
O2 C3 C2 121.77(17) . . ?
O2 C3 C4 122.35(18) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.46(15) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.88(16) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C1 C6 C5 110.15(14) . . ?
C1 C6 C7 107.93(13) . . ?
C1 C6 C18 108.56(16) . . ?
C5 C6 C7 108.75(15) . . ?
C5 C6 C18 109.44(15) . . ?
C18 C6 C7 112.00(14) . . ?
C6 C7 H7 105.8 . . ?
C8 C7 C6 113.13(14) . . ?
C8 C7 H7 105.8 . . ?
C8 C7 C15 111.07(15) . . ?
C15 C7 C6 114.47(15) . . ?
C15 C7 H7 105.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.29(15) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.09(17) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 C11 116.92(16) . . ?
C9 C10 C14 108.71(14) . . ?
C9 C10 C30 110.40(16) . . ?
C14 C10 C11 101.26(13) . . ?
C30 C10 C11 106.87(15) . . ?
C30 C10 C14 112.46(16) . . ?
C12 C11 C10 102.79(13) . . ?
C19 C11 C10 110.90(14) . . ?
C19 C11 C12 113.23(14) . . ?
O1 C11 C10 113.13(13) . . ?
O1 C11 C12 113.61(14) . . ?
O1 C11 C19 103.49(13) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 C11 107.63(13) . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 103.47(14) . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C10 C14 H14 106.3 . . ?
C13 C14 C10 103.20(13) . . ?
C13 C14 H14 106.3 . . ?
C15 C14 C10 114.25(13) . . ?
C15 C14 C13 119.50(14) . . ?
C15 C14 H14 106.3 . . ?
C7 C15 H15 109.3 . . ?
C14 C15 C7 108.56(14) . . ?
C14 C15 H15 109.3 . . ?
C16 C15 C7 109.88(14) . . ?
C16 C15 C14 110.50(13) . . ?
C16 C15 H15 109.3 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.18(14) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C1 C17 C16 112.07(15) . . ?
C1 C17 H17A 109.2 . . ?
C1 C17 H17B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 117.0 . . ?
C20 C19 C11 126.09(16) . . ?
C20 C19 H19 117.0 . . ?
C19 C20 C21 176.22(18) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.88(17) . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 178.7(2) . . ?
C22 C23 Si1 175.38(16) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
C27 C26 C28 109.07(16) . . ?
C27 C26 C29 109.44(15) . . ?
C27 C26 Si1 110.07(12) . . ?
C28 C26 C29 108.21(15) . . ?
C28 C26 Si1 109.15(13) . . ?
C29 C26 Si1 110.86(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 O1 H1 109.5 . . ?
C23 Si1 C24 110.06(9) . . ?
C23 Si1 C25 107.56(8) . . ?
C23 Si1 C26 106.56(8) . . ?
C24 Si1 C25 109.96(9) . . ?
C24 Si1 C26 112.34(8) . . ?
C25 Si1 C26 110.20(8) . . ?

_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 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.651
