# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sang7cult

_database_code_depnum_ccdc_archive 'CCDC 2464461'
loop_
_audit_author_name
_audit_author_address
'Rongbiao Tong'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2025-06-16 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2014-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H40 O5 Si'
_chemical_formula_sum            'C25 H40 O5 Si'
_chemical_formula_weight         448.66
_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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.7653(5)
_cell_length_b                   10.9607(6)
_cell_length_c                   12.7961(7)
_cell_angle_alpha                87.894(4)
_cell_angle_beta                 82.343(5)
_cell_angle_gamma                79.763(5)
_cell_volume                     1198.91(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3640
_cell_measurement_theta_min      5.1650
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6498
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.10
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   80.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega  106.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   90.0000 59
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0127299000
_diffrn_orient_matrix_UB_12      0.0414557000
_diffrn_orient_matrix_UB_13      -0.1167190000
_diffrn_orient_matrix_UB_21      0.1794656000
_diffrn_orient_matrix_UB_22      -0.0218239000
_diffrn_orient_matrix_UB_23      -0.0059229000
_diffrn_orient_matrix_UB_31      0.0081528000
_diffrn_orient_matrix_UB_32      -0.1349380000
_diffrn_orient_matrix_UB_33      -0.0331772000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3479
_reflns_number_total             4245
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C5(H5), C6(H6), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si 0.18766(5) -0.16270(4) 0.25325(3) 0.01694(11) Uani 1 d . . .
O1 O 0.35398(12) 0.19341(10) 0.18906(8) 0.0156(2) Uani 1 d . . .
O2 O 0.21974(12) -0.01772(10) 0.23931(8) 0.0166(2) Uani 1 d . . .
O3 O 0.24808(13) 0.03995(10) 0.47199(9) 0.0215(2) Uani 1 d . . .
O4 O 0.52092(14) 0.12519(10) 0.43227(9) 0.0218(2) Uani 1 d . . .
H4 H 0.5847 0.0648 0.4517 0.033 Uiso 1 calc . . GR
O5 O 0.60805(12) 0.18839(10) 0.21074(9) 0.0179(2) Uani 1 d . . .
C1 C 0.18994(17) 0.20760(14) 0.22972(12) 0.0162(3) Uani 1 d . . .
C2 C 0.16695(17) 0.09248(14) 0.30081(12) 0.0160(3) Uani 1 d . . .
C3 C 0.28482(18) 0.07440(13) 0.38224(12) 0.0165(3) Uani 1 d . . .
C4 C 0.45526(18) 0.09044(14) 0.34479(12) 0.0166(3) Uani 1 d . . .
C5 C 0.45650(17) 0.19796(14) 0.26475(12) 0.0158(3) Uani 1 d . . .
H5 H 0.4270 0.2787 0.3025 0.019 Uiso 1 calc . . R
C6 C 0.10326(18) 0.22225(15) 0.12974(12) 0.0188(3) Uani 1 d . . .
H6 H -0.0103 0.2464 0.1564 0.023 Uiso 1 calc . . R
C7 C 0.1480(2) 0.33357(15) 0.06299(13) 0.0229(3) Uani 1 d . . .
H7A H 0.2619 0.3172 0.0395 0.028 Uiso 1 calc . . R
H7B H 0.0938 0.3418 -0.0007 0.028 Uiso 1 calc . . R
C8 C 0.1062(2) 0.45494(15) 0.12232(15) 0.0261(4) Uani 1 d . . .
H8A H -0.0090 0.4792 0.1355 0.031 Uiso 1 calc . . R
H8B H 0.1482 0.5209 0.0787 0.031 Uiso 1 calc . . R
C9 C 0.1729(2) 0.44298(15) 0.22730(14) 0.0239(4) Uani 1 d . . .
H9A H 0.1338 0.5199 0.2679 0.029 Uiso 1 calc . . R
H9B H 0.2883 0.4327 0.2138 0.029 Uiso 1 calc . . R
C10 C 0.12650(18) 0.33197(14) 0.29238(13) 0.0194(3) Uani 1 d . . .
H10 H 0.0103 0.3435 0.2951 0.023 Uiso 1 calc . . R
C11 C 0.1151(2) 0.11104(15) 0.05699(13) 0.0227(3) Uani 1 d . . .
H11A H 0.0799 0.0420 0.1002 0.027 Uiso 1 calc . . R
H11B H 0.0411 0.1349 0.0046 0.027 Uiso 1 calc . . R
C12 C 0.2754(2) 0.06285(17) -0.00233(14) 0.0283(4) Uani 1 d . . .
H12A H 0.2675 -0.0036 -0.0495 0.042 Uiso 1 calc . . GR
H12B H 0.3480 0.0305 0.0482 0.042 Uiso 1 calc . . GR
H12C H 0.3140 0.1306 -0.0439 0.042 Uiso 1 calc . . GR
C13 C 0.1542(2) 0.34295(15) 0.40795(13) 0.0237(3) Uani 1 d . . .
H13A H 0.1266 0.2707 0.4486 0.036 Uiso 1 calc . . GR
H13B H 0.0891 0.4186 0.4382 0.036 Uiso 1 calc . . GR
H13C H 0.2646 0.3465 0.4105 0.036 Uiso 1 calc . . GR
C14 C 0.2502(2) -0.23962(15) 0.37648(13) 0.0236(3) Uani 1 d . . .
H14A H 0.3633 -0.2451 0.3747 0.035 Uiso 1 calc . . GR
H14B H 0.2242 -0.3232 0.3821 0.035 Uiso 1 calc . . GR
H14C H 0.1959 -0.1911 0.4375 0.035 Uiso 1 calc . . GR
C15 C 0.3066(2) -0.23755(15) 0.13429(14) 0.0248(4) Uani 1 d . . .
H15A H 0.2601 -0.2045 0.0713 0.037 Uiso 1 calc . . GR
H15B H 0.3092 -0.3273 0.1393 0.037 Uiso 1 calc . . GR
H15C H 0.4133 -0.2204 0.1295 0.037 Uiso 1 calc . . GR
C16 C -0.0213(2) -0.17538(16) 0.25057(15) 0.0259(4) Uani 1 d . . .
H16A H -0.0814 -0.1514 0.3191 0.039 Uiso 1 calc . . GR
H16B H -0.0285 -0.2611 0.2358 0.039 Uiso 1 calc . . GR
H16C H -0.0636 -0.1203 0.1954 0.039 Uiso 1 calc . . GR
C17 C -0.00117(18) 0.09729(15) 0.35161(12) 0.0194(3) Uani 1 d . . .
H17A H -0.0688 0.0966 0.2966 0.029 Uiso 1 calc . . GR
H17B H -0.0353 0.1733 0.3926 0.029 Uiso 1 calc . . GR
H17C H -0.0076 0.0250 0.3984 0.029 Uiso 1 calc . . GR
C18 C 0.54812(18) -0.03111(14) 0.29709(13) 0.0205(3) Uani 1 d . . .
H18A H 0.6588 -0.0242 0.2812 0.031 Uiso 1 calc . . GR
H18B H 0.5080 -0.0475 0.2320 0.031 Uiso 1 calc . . GR
H18C H 0.5369 -0.0994 0.3476 0.031 Uiso 1 calc . . GR
C19 C 0.63486(18) 0.29934(15) 0.15487(12) 0.0199(3) Uani 1 d . . .
H19A H 0.5468 0.3283 0.1139 0.024 Uiso 1 calc . . R
H19B H 0.7311 0.2798 0.1040 0.024 Uiso 1 calc . . R
C20 C 0.65179(17) 0.40363(15) 0.22428(13) 0.0190(3) Uani 1 d . . .
C21 C 0.65289(19) 0.52125(16) 0.17911(13) 0.0230(3) Uani 1 d . . .
H21 H 0.6384 0.5347 0.1071 0.028 Uiso 1 calc . . R
C22 C 0.6750(2) 0.61902(16) 0.23834(14) 0.0262(4) Uani 1 d . . .
H22 H 0.6776 0.6984 0.2064 0.031 Uiso 1 calc . . R
C23 C 0.6933(2) 0.60075(16) 0.34423(15) 0.0278(4) Uani 1 d . . .
H23 H 0.7079 0.6674 0.3851 0.033 Uiso 1 calc . . R
C24 C 0.6901(2) 0.48435(16) 0.38986(14) 0.0256(4) Uani 1 d . . .
H24 H 0.7011 0.4718 0.4625 0.031 Uiso 1 calc . . R
C25 C 0.67101(19) 0.38555(15) 0.33019(13) 0.0217(3) Uani 1 d . . .
H25 H 0.6711 0.3058 0.3619 0.026 Uiso 1 calc . . R


_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 O2 1.6616(11) . ?
Si1 C14 1.8617(17) . ?
Si1 C15 1.8552(17) . ?
Si1 C16 1.8659(17) . ?
O1 C1 1.4455(17) . ?
O1 C5 1.4141(18) . ?
O2 C2 1.4375(18) . ?
O3 C3 1.2157(19) . ?
O4 C4 1.4179(18) . ?
O5 C5 1.4016(18) . ?
O5 C19 1.4277(18) . ?
C1 C2 1.555(2) . ?
C1 C6 1.562(2) . ?
C1 C10 1.582(2) . ?
C2 C3 1.546(2) . ?
C2 C17 1.522(2) . ?
C3 C4 1.546(2) . ?
C4 C5 1.533(2) . ?
C4 C18 1.534(2) . ?
C6 C7 1.541(2) . ?
C6 C11 1.541(2) . ?
C7 C8 1.519(2) . ?
C8 C9 1.527(2) . ?
C9 C10 1.533(2) . ?
C10 C13 1.543(2) . ?
C11 C12 1.520(2) . ?
C19 C20 1.512(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.391(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.389(3) . ?
C23 C24 1.387(2) . ?
C24 C25 1.394(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
O2 Si1 C14 113.04(7) . . ?
O2 Si1 C15 102.19(7) . . ?
O2 Si1 C16 113.03(7) . . ?
C14 Si1 C16 108.00(8) . . ?
C15 Si1 C14 111.51(8) . . ?
C15 Si1 C16 108.98(8) . . ?
C5 O1 C1 115.66(11) . . ?
C2 O2 Si1 133.93(9) . . ?
C5 O5 C19 113.10(11) . . ?
O1 C1 C2 107.52(12) . . ?
O1 C1 C6 104.83(12) . . ?
O1 C1 C10 113.27(12) . . ?
C2 C1 C6 115.40(12) . . ?
C2 C1 C10 111.04(12) . . ?
C6 C1 C10 104.77(12) . . ?
O2 C2 C1 109.00(12) . . ?
O2 C2 C3 101.03(11) . . ?
O2 C2 C17 110.67(12) . . ?
C3 C2 C1 109.63(12) . . ?
C17 C2 C1 113.04(13) . . ?
C17 C2 C3 112.79(13) . . ?
O3 C3 C2 121.11(14) . . ?
O3 C3 C4 120.19(14) . . ?
C4 C3 C2 118.50(13) . . ?
O4 C4 C3 108.52(12) . . ?
O4 C4 C5 106.37(12) . . ?
O4 C4 C18 111.36(12) . . ?
C5 C4 C3 109.62(12) . . ?
C5 C4 C18 111.36(13) . . ?
C18 C4 C3 109.52(12) . . ?
O1 C5 C4 112.12(12) . . ?
O5 C5 O1 107.55(12) . . ?
O5 C5 C4 108.12(12) . . ?
C7 C6 C1 109.27(12) . . ?
C7 C6 C11 109.11(13) . . ?
C11 C6 C1 120.23(13) . . ?
C8 C7 C6 113.09(14) . . ?
C7 C8 C9 111.06(13) . . ?
C8 C9 C10 111.33(13) . . ?
C9 C10 C1 110.32(13) . . ?
C9 C10 C13 110.02(13) . . ?
C13 C10 C1 120.97(13) . . ?
C12 C11 C6 116.60(14) . . ?
O5 C19 C20 114.43(13) . . ?
C21 C20 C19 118.47(14) . . ?
C25 C20 C19 122.45(14) . . ?
C25 C20 C21 119.06(15) . . ?
C22 C21 C20 120.74(16) . . ?
C23 C22 C21 120.02(16) . . ?
C24 C23 C22 119.44(16) . . ?
C23 C24 C25 120.67(16) . . ?
C20 C25 C24 120.05(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.84 2.03 2.8411(16) 162.1 2_656

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
Si1 O2 C2 C1 -160.69(10) . . . . ?
Si1 O2 C2 C3 83.91(15) . . . . ?
Si1 O2 C2 C17 -35.78(18) . . . . ?
O1 C1 C2 O2 -58.12(15) . . . . ?
O1 C1 C2 C3 51.61(15) . . . . ?
O1 C1 C2 C17 178.37(12) . . . . ?
O1 C1 C6 C7 -57.31(15) . . . . ?
O1 C1 C6 C11 69.93(17) . . . . ?
O1 C1 C10 C9 50.04(17) . . . . ?
O1 C1 C10 C13 -80.35(17) . . . . ?
O2 C2 C3 O3 -102.64(15) . . . . ?
O2 C2 C3 C4 72.30(15) . . . . ?
O3 C3 C4 O4 -30.92(19) . . . . ?
O3 C3 C4 C5 -146.71(14) . . . . ?
O3 C3 C4 C18 90.83(17) . . . . ?
O4 C4 C5 O1 -162.27(12) . . . . ?
O4 C4 C5 O5 79.33(14) . . . . ?
O5 C19 C20 C21 -169.78(13) . . . . ?
O5 C19 C20 C25 12.2(2) . . . . ?
C1 O1 C5 O5 -177.36(11) . . . . ?
C1 O1 C5 C4 63.91(16) . . . . ?
C1 C2 C3 O3 142.42(14) . . . . ?
C1 C2 C3 C4 -42.64(17) . . . . ?
C1 C6 C7 C8 -59.40(17) . . . . ?
C1 C6 C11 C12 -65.95(19) . . . . ?
C2 C1 C6 C7 -175.38(13) . . . . ?
C2 C1 C6 C11 -48.13(19) . . . . ?
C2 C1 C10 C9 171.14(12) . . . . ?
C2 C1 C10 C13 40.75(19) . . . . ?
C2 C3 C4 O4 154.08(12) . . . . ?
C2 C3 C4 C5 38.30(17) . . . . ?
C2 C3 C4 C18 -84.16(16) . . . . ?
C3 C4 C5 O1 -45.13(16) . . . . ?
C3 C4 C5 O5 -163.53(11) . . . . ?
C5 O1 C1 C2 -66.28(15) . . . . ?
C5 O1 C1 C6 170.43(11) . . . . ?
C5 O1 C1 C10 56.79(16) . . . . ?
C5 O5 C19 C20 73.55(16) . . . . ?
C6 C1 C2 O2 58.43(16) . . . . ?
C6 C1 C2 C3 168.16(12) . . . . ?
C6 C1 C2 C17 -65.07(17) . . . . ?
C6 C1 C10 C9 -63.64(15) . . . . ?
C6 C1 C10 C13 165.97(13) . . . . ?
C6 C7 C8 C9 52.71(19) . . . . ?
C7 C6 C11 C12 61.36(18) . . . . ?
C7 C8 C9 C10 -52.45(19) . . . . ?
C8 C9 C10 C1 59.87(17) . . . . ?
C8 C9 C10 C13 -164.16(14) . . . . ?
C10 C1 C2 O2 177.46(11) . . . . ?
C10 C1 C2 C3 -72.82(15) . . . . ?
C10 C1 C2 C17 53.95(16) . . . . ?
C10 C1 C6 C7 62.19(15) . . . . ?
C10 C1 C6 C11 -170.57(13) . . . . ?
C11 C6 C7 C8 167.31(13) . . . . ?
C14 Si1 O2 C2 -59.93(15) . . . . ?
C15 Si1 O2 C2 -179.90(13) . . . . ?
C16 Si1 O2 C2 63.14(15) . . . . ?
C17 C2 C3 O3 15.5(2) . . . . ?
C17 C2 C3 C4 -169.54(12) . . . . ?
C18 C4 C5 O1 76.22(15) . . . . ?
C18 C4 C5 O5 -42.17(16) . . . . ?
C19 O5 C5 O1 74.38(14) . . . . ?
C19 O5 C5 C4 -164.35(12) . . . . ?
C19 C20 C21 C22 -177.17(15) . . . . ?
C19 C20 C25 C24 178.34(15) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 C24 0.4(2) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C20 -1.3(3) . . . . ?
C25 C20 C21 C22 0.9(2) . . . . ?
_olex2_date_sample_data_collection 2014-12-10
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rsang9cult
_database_code_depnum_ccdc_archive 'CCDC 2464462'
loop_
_audit_author_name
_audit_author_address
'Rongbiao Tong'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2025-06-16 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2015-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 O5 Si'
_chemical_formula_sum            'C25 H42 O5 Si'
_chemical_formula_weight         450.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ph2 O4 '
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5417(8)
_cell_length_b                   27.4850(16)
_cell_length_c                   7.5621(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.110(6)
_cell_angle_gamma                90
_cell_volume                     2602.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      73.8750
_cell_measurement_theta_min      4.7440
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1838
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11515
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         4.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   38.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953 -125.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega -115.00  -60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -57.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega -119.00   -7.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -77.0000  -30.0000 112
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0057346000
_diffrn_orient_matrix_UB_12      0.0005084000
_diffrn_orient_matrix_UB_13      -0.1225513000
_diffrn_orient_matrix_UB_21      0.0776431000
_diffrn_orient_matrix_UB_22      -0.0518128000
_diffrn_orient_matrix_UB_23      0.0027005000
_diffrn_orient_matrix_UB_31      -0.1886482000
_diffrn_orient_matrix_UB_32      -0.0213845000
_diffrn_orient_matrix_UB_33      -0.0097218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2884
_reflns_number_total             4592
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.105
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.587
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2897
_refine_ls_R_factor_gt           0.2388
_refine_ls_restrained_S_all      1.587
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4781
_refine_ls_wR_factor_ref         0.4962
_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:
 C3(H3A), C5(H5), C6(H6), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si -0.0362(2) 0.10247(10) 0.2692(4) 0.0453(9) Uani 1 1 d . . . . .
O1 O 0.2907(4) 0.11518(19) 0.5174(8) 0.0302(13) Uani 1 1 d . . . . .
O2 O 0.0912(5) 0.1061(2) 0.3199(9) 0.0376(15) Uani 1 1 d . . . . .
O3 O 0.2878(5) 0.1876(2) 0.1446(8) 0.0346(15) Uani 1 1 d . . . . .
H3 H 0.2653 0.2035 0.0554 0.052 Uiso 1 1 calc GR . . . .
O4 O 0.2460(5) 0.24373(19) 0.4121(9) 0.0391(16) Uani 1 1 d . . . . .
H4 H 0.2948 0.2470 0.3412 0.059 Uiso 1 1 calc GR . . . .
O5 O 0.3317(4) 0.1808(2) 0.6915(8) 0.0334(14) Uani 1 1 d . . . . .
C1 C 0.2797(7) 0.0899(3) 0.3490(11) 0.0294(18) Uani 1 1 d . . . . .
C2 C 0.1893(6) 0.1160(3) 0.2336(11) 0.0251(17) Uani 1 1 d . . . . .
C3 C 0.2000(6) 0.1726(3) 0.2426(12) 0.0309(19) Uani 1 1 d . . . . .
H3A H 0.1332 0.1876 0.1891 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2206(6) 0.1923(3) 0.4299(12) 0.0301(19) Uani 1 1 d . . . . .
C5 C 0.3155(6) 0.1661(3) 0.5137(11) 0.0287(18) Uani 1 1 d . . . . .
H5 H 0.3808 0.1722 0.4465 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2488(7) 0.0375(3) 0.4073(11) 0.0316(19) Uani 1 1 d . . . . .
H6 H 0.1717 0.0388 0.4346 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2578(7) -0.0001(3) 0.2581(14) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.2405 -0.0327 0.3040 0.049 Uiso 1 1 calc R . . . .
H7B H 0.2046 0.0077 0.1608 0.049 Uiso 1 1 calc R . . . .
C8 C 0.3675(8) -0.0015(3) 0.1854(14) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.3689 -0.0260 0.0895 0.049 Uiso 1 1 calc R . . . .
H8B H 0.4209 -0.0111 0.2803 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3962(7) 0.0488(3) 0.1129(12) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.3470 0.0566 0.0099 0.043 Uiso 1 1 calc R . . . .
H9B H 0.4696 0.0477 0.0710 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3895(6) 0.0901(3) 0.2539(11) 0.0262(18) Uani 1 1 d . . . . .
H10 H 0.3921 0.1215 0.1877 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3100(8) 0.0209(3) 0.5771(14) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.3869 0.0245 0.5635 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.2936 -0.0133 0.5998 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.2888 0.0408 0.6767 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.4898(7) 0.0885(3) 0.3770(12) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.5119 0.0543 0.3968 0.043 Uiso 1 1 calc R . . . .
H12B H 0.4742 0.1028 0.4930 0.043 Uiso 1 1 calc R . . . .
C13 C 0.5828(8) 0.1174(4) 0.2962(14) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.5876 0.1083 0.1716 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.6502 0.1095 0.3616 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.5689 0.1523 0.3049 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.1751(7) 0.1037(3) 0.0368(12) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.1571 0.0692 0.0230 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.2417 0.1105 -0.0207 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.1175 0.1236 -0.0180 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.1258(7) 0.1911(3) 0.5474(12) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.1444 0.2082 0.6585 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.1074 0.1573 0.5729 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.0644 0.2072 0.4863 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.4224(7) 0.1605(3) 0.7800(12) 0.0334(19) Uani 1 1 d . . . . .
H16A H 0.4217 0.1250 0.7572 0.040 Uiso 1 1 calc R . . . .
H16B H 0.4157 0.1651 0.9088 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5291(6) 0.1799(3) 0.7335(10) 0.0282(18) Uani 1 1 d . . . . .
C18 C 0.6216(7) 0.1529(3) 0.7663(11) 0.0329(19) Uani 1 1 d . . . . .
H18 H 0.6162 0.1210 0.8135 0.039 Uiso 1 1 calc R . . . .
C19 C 0.7215(8) 0.1711(4) 0.7321(16) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.7839 0.1528 0.7631 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7295(8) 0.2164(4) 0.6522(14) 0.050(3) Uani 1 1 d . . . . .
H20 H 0.7971 0.2286 0.6225 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6383(8) 0.2435(4) 0.6164(13) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.6439 0.2751 0.5669 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5397(7) 0.2255(3) 0.6513(12) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.4777 0.2441 0.6196 0.042 Uiso 1 1 calc R . . . .
C23 C -0.0736(11) 0.0509(5) 0.119(2) 0.083(5) Uani 1 1 d . . . . .
H23A H -0.0522 0.0583 -0.0004 0.125 Uiso 1 1 calc GR . . . .
H23B H -0.1510 0.0460 0.1172 0.125 Uiso 1 1 calc GR . . . .
H23C H -0.0373 0.0213 0.1625 0.125 Uiso 1 1 calc GR . . . .
C24 C -0.0917(9) 0.0912(4) 0.4911(17) 0.058(3) Uani 1 1 d . . . . .
H24A H -0.0647 0.0602 0.5387 0.087 Uiso 1 1 calc GR . . . .
H24B H -0.1699 0.0901 0.4781 0.087 Uiso 1 1 calc GR . . . .
H24C H -0.0697 0.1176 0.5724 0.087 Uiso 1 1 calc GR . . . .
C25 C -0.0928(10) 0.1591(5) 0.172(2) 0.081(4) Uani 1 1 d . . . . .
H25A H -0.0710 0.1868 0.2471 0.122 Uiso 1 1 calc GR . . . .
H25B H -0.1709 0.1568 0.1635 0.122 Uiso 1 1 calc GR . . . .
H25C H -0.0666 0.1638 0.0533 0.122 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
Si1 O2 1.625(7) . ?
Si1 C23 1.859(12) . ?
Si1 C24 1.877(12) . ?
Si1 C25 1.848(14) . ?
O1 C1 1.451(10) . ?
O1 C5 1.434(9) . ?
O2 C2 1.450(9) . ?
O3 C3 1.422(10) . ?
O4 C4 1.457(9) . ?
O5 C5 1.408(10) . ?
O5 C16 1.404(10) . ?
C1 C2 1.567(12) . ?
C1 C6 1.561(11) . ?
C1 C10 1.587(10) . ?
C2 C3 1.562(10) . ?
C2 C14 1.527(12) . ?
C3 C4 1.525(13) . ?
C4 C5 1.503(11) . ?
C4 C15 1.523(11) . ?
C6 C7 1.539(11) . ?
C6 C11 1.529(13) . ?
C7 C8 1.510(12) . ?
C8 C9 1.537(12) . ?
C9 C10 1.562(10) . ?
C10 C12 1.525(12) . ?
C12 C13 1.561(12) . ?
C16 C17 1.502(11) . ?
C17 C18 1.388(11) . ?
C17 C22 1.408(11) . ?
C18 C19 1.386(13) . ?
C19 C20 1.391(15) . ?
C20 C21 1.378(14) . ?
C21 C22 1.370(13) . ?

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
O2 Si1 C23 113.8(5) . . ?
O2 Si1 C24 102.0(5) . . ?
O2 Si1 C25 113.2(5) . . ?
C23 Si1 C24 109.0(6) . . ?
C25 Si1 C23 108.7(7) . . ?
C25 Si1 C24 110.0(6) . . ?
C5 O1 C1 117.4(6) . . ?
C2 O2 Si1 138.9(6) . . ?
C16 O5 C5 114.3(6) . . ?
O1 C1 C2 107.5(6) . . ?
O1 C1 C6 101.9(6) . . ?
O1 C1 C10 110.7(6) . . ?
C2 C1 C10 111.4(7) . . ?
C6 C1 C2 113.4(7) . . ?
C6 C1 C10 111.4(6) . . ?
O2 C2 C1 105.6(6) . . ?
O2 C2 C3 103.9(6) . . ?
O2 C2 C14 109.8(7) . . ?
C3 C2 C1 112.0(7) . . ?
C14 C2 C1 118.9(6) . . ?
C14 C2 C3 105.6(7) . . ?
O3 C3 C2 109.4(6) . . ?
O3 C3 C4 106.6(6) . . ?
C4 C3 C2 113.8(7) . . ?
O4 C4 C3 106.6(7) . . ?
O4 C4 C5 109.4(6) . . ?
O4 C4 C15 104.8(6) . . ?
C5 C4 C3 108.2(7) . . ?
C5 C4 C15 111.7(7) . . ?
C15 C4 C3 115.9(7) . . ?
O1 C5 C4 107.9(6) . . ?
O5 C5 O1 106.4(6) . . ?
O5 C5 C4 109.6(7) . . ?
C7 C6 C1 112.5(7) . . ?
C11 C6 C1 113.1(7) . . ?
C11 C6 C7 111.2(7) . . ?
C8 C7 C6 112.8(7) . . ?
C7 C8 C9 110.1(7) . . ?
C8 C9 C10 112.8(7) . . ?
C9 C10 C1 112.8(6) . . ?
C12 C10 C1 115.5(6) . . ?
C12 C10 C9 108.9(6) . . ?
C10 C12 C13 110.8(7) . . ?
O5 C16 C17 117.1(7) . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 C22 117.2(8) . . ?
C22 C17 C16 121.8(8) . . ?
C19 C18 C17 121.9(8) . . ?
C18 C19 C20 119.5(9) . . ?
C21 C20 C19 119.3(9) . . ?
C22 C21 C20 121.1(9) . . ?
C21 C22 C17 120.8(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O4 0.84 1.82 2.613(8) 157.3 4_565
O4 H4 O3 0.84 2.21 2.620(9) 110.3 .
O4 H4 O5 0.84 2.34 2.904(8) 124.7 4_565

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
Si1 O2 C2 C1 -154.5(6) . . . . ?
Si1 O2 C2 C3 87.4(9) . . . . ?
Si1 O2 C2 C14 -25.1(10) . . . . ?
O1 C1 C2 O2 -68.1(7) . . . . ?
O1 C1 C2 C3 44.4(8) . . . . ?
O1 C1 C2 C14 168.1(7) . . . . ?
O1 C1 C6 C7 -166.5(7) . . . . ?
O1 C1 C6 C11 -39.5(8) . . . . ?
O1 C1 C10 C9 158.8(7) . . . . ?
O1 C1 C10 C12 32.7(9) . . . . ?
O2 C2 C3 O3 -173.7(6) . . . . ?
O2 C2 C3 C4 67.3(8) . . . . ?
O3 C3 C4 O4 50.0(8) . . . . ?
O3 C3 C4 C5 -67.5(8) . . . . ?
O3 C3 C4 C15 166.2(6) . . . . ?
O4 C4 C5 O1 -175.8(6) . . . . ?
O4 C4 C5 O5 68.7(8) . . . . ?
O5 C16 C17 C18 -158.6(7) . . . . ?
O5 C16 C17 C22 19.8(12) . . . . ?
C1 O1 C5 O5 -174.6(6) . . . . ?
C1 O1 C5 C4 67.9(8) . . . . ?
C1 C2 C3 O3 72.8(9) . . . . ?
C1 C2 C3 C4 -46.3(9) . . . . ?
C1 C6 C7 C8 56.2(10) . . . . ?
C1 C10 C12 C13 -147.3(7) . . . . ?
C2 C1 C6 C7 78.2(9) . . . . ?
C2 C1 C6 C11 -154.8(7) . . . . ?
C2 C1 C10 C9 -81.7(8) . . . . ?
C2 C1 C10 C12 152.3(7) . . . . ?
C2 C3 C4 O4 170.7(6) . . . . ?
C2 C3 C4 C5 53.2(8) . . . . ?
C2 C3 C4 C15 -73.1(9) . . . . ?
C3 C4 C5 O1 -60.1(8) . . . . ?
C3 C4 C5 O5 -175.6(6) . . . . ?
C5 O1 C1 C2 -58.2(8) . . . . ?
C5 O1 C1 C6 -177.7(6) . . . . ?
C5 O1 C1 C10 63.7(8) . . . . ?
C5 O5 C16 C17 73.9(9) . . . . ?
C6 C1 C2 O2 43.8(8) . . . . ?
C6 C1 C2 C3 156.3(6) . . . . ?
C6 C1 C2 C14 -80.0(9) . . . . ?
C6 C1 C10 C9 46.1(9) . . . . ?
C6 C1 C10 C12 -80.0(8) . . . . ?
C6 C7 C8 C9 -58.9(11) . . . . ?
C7 C8 C9 C10 56.1(11) . . . . ?
C8 C9 C10 C1 -50.6(10) . . . . ?
C8 C9 C10 C12 79.0(9) . . . . ?
C9 C10 C12 C13 84.7(8) . . . . ?
C10 C1 C2 O2 170.5(6) . . . . ?
C10 C1 C2 C3 -77.0(8) . . . . ?
C10 C1 C2 C14 46.7(9) . . . . ?
C10 C1 C6 C7 -48.5(10) . . . . ?
C10 C1 C6 C11 78.5(8) . . . . ?
C11 C6 C7 C8 -71.9(9) . . . . ?
C14 C2 C3 O3 -58.1(8) . . . . ?
C14 C2 C3 C4 -177.1(6) . . . . ?
C15 C4 C5 O1 68.6(8) . . . . ?
C15 C4 C5 O5 -46.8(8) . . . . ?
C16 O5 C5 O1 66.9(8) . . . . ?
C16 O5 C5 C4 -176.6(6) . . . . ?
C16 C17 C18 C19 -176.9(9) . . . . ?
C16 C17 C22 C21 177.3(9) . . . . ?
C17 C18 C19 C20 -4.2(15) . . . . ?
C18 C17 C22 C21 -4.2(13) . . . . ?
C18 C19 C20 C21 3.2(16) . . . . ?
C19 C20 C21 C22 -2.9(15) . . . . ?
C20 C21 C22 C17 3.4(15) . . . . ?
C22 C17 C18 C19 4.6(13) . . . . ?
C23 Si1 O2 C2 66.3(10) . . . . ?
C24 Si1 O2 C2 -176.5(8) . . . . ?
C25 Si1 O2 C2 -58.4(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
