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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_068
_database_code_depnum_ccdc_archive 'CCDC 1578887'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 O10 Si2'
_chemical_formula_sum            'C48 H60 O10 Si2'
_chemical_formula_weight         853.14
_chemical_absolute_configuration ad

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'


loop_
_symmetry_equiv_pos_as_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                   10.316(2)
_cell_length_b                   14.614(3)
_cell_length_c                   31.370(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4729.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5037
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      66.26

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21524
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         67.00
_reflns_number_total             7935
_reflns_number_gt                6715
_reflns_threshold_expression     >2sigma(I)

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


_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.4118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.91029(6) 0.96339(5) 0.12792(2) 0.04808(15) Uani 1 1 d . . .
Si2 Si 0.92995(7) 1.02765(5) -0.15989(2) 0.05381(17) Uani 1 1 d . . .
O1 O 1.22745(19) 0.85495(14) 0.07201(7) 0.0725(6) Uani 1 1 d . . .
O2 O 1.00905(17) 0.80166(11) -0.00954(6) 0.0554(4) Uani 1 1 d . . .
O3 O 1.0272(3) 0.64874(16) 0.00604(10) 0.1087(10) Uani 1 1 d . . .
O4 O 1.2165(2) 0.66068(14) 0.04197(8) 0.0744(6) Uani 1 1 d . . .
O5 O 0.97474(15) 0.95782(12) 0.07974(5) 0.0512(4) Uani 1 1 d . . .
O6 O 1.20884(17) 0.91390(13) -0.03277(6) 0.0614(5) Uani 1 1 d . . .
H6A H 1.2756 0.9417 -0.0269 0.092 Uiso 1 1 calc R . .
O7 O 1.10478(19) 1.17430(13) -0.01771(7) 0.0673(5) Uani 1 1 d . . .
O8 O 1.26188(16) 1.07383(12) -0.00128(7) 0.0660(5) Uani 1 1 d . . .
O9 O 0.94215(15) 1.06479(11) -0.01569(6) 0.0513(4) Uani 1 1 d . . .
O10 O 0.92568(17) 1.03446(13) -0.10761(5) 0.0578(4) Uani 1 1 d . . .
C1 C 1.1721(2) 0.82669(18) 0.04147(9) 0.0513(6) Uani 1 1 d . . .
C2 C 1.0558(2) 0.87083(16) 0.01886(8) 0.0444(5) Uani 1 1 d . . .
C3 C 1.0893(3) 0.72403(18) -0.01075(10) 0.0613(7) Uani 1 1 d . . .
H3A H 1.1167 0.7116 -0.0401 0.074 Uiso 1 1 calc R . .
C4 C 1.2048(3) 0.73917(19) 0.01709(10) 0.0625(7) Uani 1 1 d . . .
H4A H 1.2828 0.7480 -0.0003 0.075 Uiso 1 1 calc R . .
C5 C 0.9420(2) 0.89107(16) 0.04862(8) 0.0460(5) Uani 1 1 d . . .
H5A H 0.8691 0.9128 0.0320 0.055 Uiso 1 1 calc R . .
H5B H 0.9159 0.8350 0.0628 0.055 Uiso 1 1 calc R . .
C6 C 0.9019(3) 0.84692(18) 0.15320(8) 0.0558(6) Uani 1 1 d . . .
C7 C 1.0089(3) 0.8055(2) 0.17181(11) 0.0794(9) Uani 1 1 d . . .
H7A H 1.0874 0.8367 0.1720 0.095 Uiso 1 1 calc R . .
C8 C 1.0031(5) 0.7206(3) 0.18986(13) 0.1019(13) Uani 1 1 d . . .
H8A H 1.0767 0.6952 0.2022 0.122 Uiso 1 1 calc R . .
C9 C 0.8898(5) 0.6732(3) 0.18981(14) 0.1014(13) Uani 1 1 d . . .
H9A H 0.8853 0.6154 0.2021 0.122 Uiso 1 1 calc R . .
C10 C 0.7829(4) 0.7112(3) 0.17161(15) 0.1064(14) Uani 1 1 d . . .
H10A H 0.7052 0.6790 0.1714 0.128 Uiso 1 1 calc R . .
C11 C 0.7885(3) 0.7969(2) 0.15342(12) 0.0828(10) Uani 1 1 d . . .
H11A H 0.7144 0.8215 0.1410 0.099 Uiso 1 1 calc R . .
C12 C 0.7425(3) 1.01010(18) 0.12228(9) 0.0541(6) Uani 1 1 d . . .
C13 C 0.7044(3) 1.0526(2) 0.08482(10) 0.0713(8) Uani 1 1 d . . .
H13A H 0.7626 1.0552 0.0622 0.086 Uiso 1 1 calc R . .
C14 C 0.5836(4) 1.0910(3) 0.07982(13) 0.1011(13) Uani 1 1 d . . .
H14A H 0.5612 1.1195 0.0544 0.121 Uiso 1 1 calc R . .
C15 C 0.4957(4) 1.0868(3) 0.11311(14) 0.1042(14) Uani 1 1 d . . .
H15A H 0.4134 1.1119 0.1100 0.125 Uiso 1 1 calc R . .
C16 C 0.5302(3) 1.0459(3) 0.15039(13) 0.0963(12) Uani 1 1 d . . .
H16A H 0.4713 1.0435 0.1728 0.116 Uiso 1 1 calc R . .
C17 C 0.6515(3) 1.0079(3) 0.15516(11) 0.0780(10) Uani 1 1 d . . .
H17A H 0.6733 0.9802 0.1809 0.094 Uiso 1 1 calc R . .
C18 C 1.0159(3) 1.04922(19) 0.15663(9) 0.0595(7) Uani 1 1 d . . .
C19 C 0.9631(3) 1.0654(3) 0.20178(10) 0.0845(10) Uani 1 1 d . . .
H19A H 1.0170 1.1090 0.2163 0.127 Uiso 1 1 calc R . .
H19B H 0.9630 1.0088 0.2173 0.127 Uiso 1 1 calc R . .
H19C H 0.8762 1.0887 0.2000 0.127 Uiso 1 1 calc R . .
C20 C 1.1589(3) 1.0190(3) 0.15924(12) 0.0851(10) Uani 1 1 d . . .
H20A H 1.2082 1.0648 0.1740 0.128 Uiso 1 1 calc R . .
H20B H 1.1928 1.0114 0.1310 0.128 Uiso 1 1 calc R . .
H20C H 1.1646 0.9620 0.1744 0.128 Uiso 1 1 calc R . .
C21 C 1.0112(3) 1.1394(2) 0.13146(11) 0.0790(9) Uani 1 1 d . . .
H21A H 1.0644 1.1843 0.1454 0.118 Uiso 1 1 calc R . .
H21B H 0.9234 1.1611 0.1302 0.118 Uiso 1 1 calc R . .
H21C H 1.0429 1.1293 0.1031 0.118 Uiso 1 1 calc R . .
C22 C 1.0933(3) 0.6139(2) 0.04182(11) 0.0689(8) Uani 1 1 d . . .
C23 C 1.1187(4) 0.5137(2) 0.03591(13) 0.0855(10) Uani 1 1 d . . .
H23A H 1.1659 0.5044 0.0099 0.128 Uiso 1 1 calc R . .
H23B H 1.0378 0.4814 0.0346 0.128 Uiso 1 1 calc R . .
H23C H 1.1688 0.4913 0.0595 0.128 Uiso 1 1 calc R . .
C24 C 1.0198(4) 0.6334(3) 0.08151(15) 0.1126(14) Uani 1 1 d . . .
H24A H 1.0051 0.6981 0.0838 0.169 Uiso 1 1 calc R . .
H24B H 1.0687 0.6126 0.1057 0.169 Uiso 1 1 calc R . .
H24C H 0.9380 0.6021 0.0806 0.169 Uiso 1 1 calc R . .
C25 C 1.1034(2) 0.95117(17) -0.00888(8) 0.0470(5) Uani 1 1 d . . .
C26 C 0.9927(2) 0.98652(17) -0.03794(8) 0.0477(6) Uani 1 1 d . . .
H26A H 0.9249 0.9396 -0.0392 0.057 Uiso 1 1 calc R . .
C27 C 1.0409(2) 1.10740(17) 0.00713(9) 0.0525(6) Uani 1 1 d . . .
H27A H 1.0074 1.1341 0.0336 0.063 Uiso 1 1 calc R . .
C28 C 1.1463(2) 1.03608(18) 0.01656(8) 0.0484(6) Uani 1 1 d . . .
H28A H 1.1549 1.0234 0.0471 0.058 Uiso 1 1 calc R . .
C29 C 1.0357(2) 1.0083(2) -0.08296(8) 0.0570(7) Uani 1 1 d . . .
H29A H 1.0985 1.0577 -0.0825 0.068 Uiso 1 1 calc R . .
H29B H 1.0765 0.9550 -0.0956 0.068 Uiso 1 1 calc R . .
C30 C 1.2393(3) 1.16901(19) -0.00922(10) 0.0626(7) Uani 1 1 d . . .
C31 C 1.2762(3) 1.2251(2) 0.02903(12) 0.0840(10) Uani 1 1 d . . .
H31A H 1.2248 1.2067 0.0530 0.126 Uiso 1 1 calc R . .
H31B H 1.2611 1.2887 0.0231 0.126 Uiso 1 1 calc R . .
H31C H 1.3663 1.2158 0.0353 0.126 Uiso 1 1 calc R . .
C32 C 1.3151(4) 1.1946(3) -0.04878(12) 0.0923(12) Uani 1 1 d . . .
H32A H 1.2879 1.1569 -0.0722 0.138 Uiso 1 1 calc R . .
H32B H 1.4059 1.1855 -0.0437 0.138 Uiso 1 1 calc R . .
H32C H 1.2995 1.2577 -0.0556 0.138 Uiso 1 1 calc R . .
C33 C 0.9217(3) 0.9038(2) -0.17548(10) 0.0644(7) Uani 1 1 d . . .
C34 C 0.9370(4) 0.8728(3) -0.21719(11) 0.0814(9) Uani 1 1 d . . .
H34A H 0.9532 0.9148 -0.2388 0.098 Uiso 1 1 calc R . .
C35 C 0.9285(4) 0.7804(3) -0.22707(14) 0.1023(13) Uani 1 1 d . . .
H35A H 0.9371 0.7615 -0.2552 0.123 Uiso 1 1 calc R . .
C36 C 0.9077(5) 0.7176(3) -0.19612(17) 0.1059(14) Uani 1 1 d . . .
H36A H 0.9051 0.6557 -0.2029 0.127 Uiso 1 1 calc R . .
C37 C 0.8904(4) 0.7455(2) -0.15476(15) 0.0954(12) Uani 1 1 d . . .
H37A H 0.8743 0.7026 -0.1335 0.114 Uiso 1 1 calc R . .
C38 C 0.8971(3) 0.8378(2) -0.14480(11) 0.0733(8) Uani 1 1 d . . .
H38A H 0.8848 0.8560 -0.1167 0.088 Uiso 1 1 calc R . .
C39 C 1.0853(3) 1.0818(2) -0.17768(9) 0.0600(7) Uani 1 1 d . . .
C40 C 1.1190(3) 1.1661(2) -0.15974(11) 0.0769(9) Uani 1 1 d . . .
H40A H 1.0643 1.1920 -0.1395 0.092 Uiso 1 1 calc R . .
C41 C 1.2303(4) 1.2122(3) -0.17104(14) 0.0991(12) Uani 1 1 d . . .
H41A H 1.2484 1.2691 -0.1592 0.119 Uiso 1 1 calc R . .
C42 C 1.3145(4) 1.1738(3) -0.19992(15) 0.1009(13) Uani 1 1 d . . .
H42A H 1.3904 1.2042 -0.2074 0.121 Uiso 1 1 calc R . .
C43 C 1.2861(4) 1.0910(3) -0.21758(14) 0.0987(13) Uani 1 1 d . . .
H43A H 1.3432 1.0649 -0.2370 0.118 Uiso 1 1 calc R . .
C44 C 1.1727(3) 1.0450(3) -0.20685(11) 0.0792(9) Uani 1 1 d . . .
H44A H 1.1549 0.9887 -0.2194 0.095 Uiso 1 1 calc R . .
C45 C 0.7851(3) 1.0924(2) -0.18058(10) 0.0704(8) Uani 1 1 d . . .
C46 C 0.7849(4) 1.0938(3) -0.22884(12) 0.1050(14) Uani 1 1 d . . .
H46A H 0.7102 1.1266 -0.2388 0.158 Uiso 1 1 calc R . .
H46B H 0.7824 1.0322 -0.2394 0.158 Uiso 1 1 calc R . .
H46C H 0.8621 1.1235 -0.2389 0.158 Uiso 1 1 calc R . .
C47 C 0.6610(4) 1.0462(4) -0.16479(17) 0.145(2) Uani 1 1 d . . .
H47A H 0.5870 1.0788 -0.1755 0.217 Uiso 1 1 calc R . .
H47B H 0.6596 1.0467 -0.1342 0.217 Uiso 1 1 calc R . .
H47C H 0.6585 0.9841 -0.1748 0.217 Uiso 1 1 calc R . .
C48 C 0.7901(5) 1.1918(3) -0.16542(16) 0.1327(19) Uani 1 1 d . . .
H48A H 0.7160 1.2242 -0.1761 0.199 Uiso 1 1 calc R . .
H48B H 0.8678 1.2202 -0.1758 0.199 Uiso 1 1 calc R . .
H48C H 0.7895 1.1934 -0.1348 0.199 Uiso 1 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 O5 1.6533(17) . ?
Si1 C12 1.869(3) . ?
Si1 C6 1.880(3) . ?
Si1 C18 1.890(3) . ?
Si2 O10 1.6435(18) . ?
Si2 C39 1.873(3) . ?
Si2 C33 1.877(3) . ?
Si2 C45 1.884(3) . ?
O1 C1 1.189(3) . ?
O2 C3 1.405(3) . ?
O2 C2 1.431(3) . ?
O3 C3 1.378(4) . ?
O3 C22 1.409(4) . ?
O4 C4 1.393(3) . ?
O4 C22 1.443(4) . ?
O5 C5 1.421(3) . ?
O6 C25 1.429(3) . ?
O6 H6A 0.8200 . ?
O7 C27 1.413(3) . ?
O7 C30 1.415(3) . ?
O8 C28 1.428(3) . ?
O8 C30 1.432(3) . ?
O9 C27 1.392(3) . ?
O9 C26 1.438(3) . ?
O10 C29 1.426(3) . ?
C1 C4 1.528(4) . ?
C1 C2 1.535(3) . ?
C2 C5 1.529(3) . ?
C2 C25 1.542(3) . ?
C3 C4 1.494(4) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.379(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.365(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.358(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.360(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C17 1.395(4) . ?
C13 C14 1.376(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.361(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.378(4) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.536(4) . ?
C18 C21 1.538(4) . ?
C18 C20 1.542(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.485(5) . ?
C22 C23 1.498(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.540(4) . ?
C25 C26 1.550(3) . ?
C26 C29 1.514(3) . ?
C26 H26A 0.9800 . ?
C27 C28 1.535(3) . ?
C27 H27A 0.9800 . ?
C28 H28A 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(4) . ?
C30 C32 1.514(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.386(4) . ?
C33 C34 1.393(4) . ?
C34 C35 1.388(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.353(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.371(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.387(5) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C44 1.393(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.377(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.375(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.364(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.390(5) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.514(5) . ?
C45 C47 1.529(5) . ?
C45 C48 1.530(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O5 Si1 C12 107.69(11) . . ?
O5 Si1 C6 111.08(11) . . ?
C12 Si1 C6 109.14(12) . . ?
O5 Si1 C18 103.68(11) . . ?
C12 Si1 C18 109.68(12) . . ?
C6 Si1 C18 115.24(13) . . ?
O10 Si2 C39 107.13(12) . . ?
O10 Si2 C33 108.49(12) . . ?
C39 Si2 C33 111.64(13) . . ?
O10 Si2 C45 106.98(13) . . ?
C39 Si2 C45 111.36(14) . . ?
C33 Si2 C45 111.01(14) . . ?
C3 O2 C2 112.88(19) . . ?
C3 O3 C22 111.6(2) . . ?
C4 O4 C22 108.2(2) . . ?
C5 O5 Si1 124.51(14) . . ?
C25 O6 H6A 109.5 . . ?
C27 O7 C30 108.4(2) . . ?
C28 O8 C30 107.92(19) . . ?
C27 O9 C26 109.87(18) . . ?
C29 O10 Si2 120.24(16) . . ?
O1 C1 C4 126.0(2) . . ?
O1 C1 C2 127.0(2) . . ?
C4 C1 C2 107.0(2) . . ?
O2 C2 C5 104.95(18) . . ?
O2 C2 C1 104.72(19) . . ?
C5 C2 C1 113.5(2) . . ?
O2 C2 C25 107.10(19) . . ?
C5 C2 C25 116.23(19) . . ?
C1 C2 C25 109.38(19) . . ?
O3 C3 O2 111.1(3) . . ?
O3 C3 C4 105.4(2) . . ?
O2 C3 C4 109.6(2) . . ?
O3 C3 H3A 110.2 . . ?
O2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O4 C4 C3 105.9(2) . . ?
O4 C4 C1 115.3(3) . . ?
C3 C4 C1 103.9(2) . . ?
O4 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C1 C4 H4A 110.5 . . ?
O5 C5 C2 111.73(18) . . ?
O5 C5 H5A 109.3 . . ?
C2 C5 H5A 109.3 . . ?
O5 C5 H5B 109.3 . . ?
C2 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 116.2(3) . . ?
C11 C6 Si1 121.4(2) . . ?
C7 C6 Si1 122.4(2) . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C6 121.3(3) . . ?
C10 C11 H11A 119.4 . . ?
C6 C11 H11A 119.4 . . ?
C13 C12 C17 116.5(3) . . ?
C13 C12 Si1 120.4(2) . . ?
C17 C12 Si1 123.0(2) . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17A 119.3 . . ?
C12 C17 H17A 119.3 . . ?
C19 C18 C21 109.3(3) . . ?
C19 C18 C20 109.6(3) . . ?
C21 C18 C20 107.6(3) . . ?
C19 C18 Si1 109.7(2) . . ?
C21 C18 Si1 107.8(2) . . ?
C20 C18 Si1 112.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 104.9(3) . . ?
O3 C22 C24 110.6(3) . . ?
O4 C22 C24 110.8(3) . . ?
O3 C22 C23 109.8(3) . . ?
O4 C22 C23 108.0(3) . . ?
C24 C22 C23 112.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C28 111.12(19) . . ?
O6 C25 C2 104.38(19) . . ?
C28 C25 C2 114.4(2) . . ?
O6 C25 C26 112.29(19) . . ?
C28 C25 C26 104.34(19) . . ?
C2 C25 C26 110.55(19) . . ?
O9 C26 C29 113.1(2) . . ?
O9 C26 C25 104.31(19) . . ?
C29 C26 C25 113.8(2) . . ?
O9 C26 H26A 108.5 . . ?
C29 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
O9 C27 O7 111.5(2) . . ?
O9 C27 C28 108.3(2) . . ?
O7 C27 C28 104.2(2) . . ?
O9 C27 H27A 110.9 . . ?
O7 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
O8 C28 C27 104.70(19) . . ?
O8 C28 C25 110.4(2) . . ?
C27 C28 C25 104.10(19) . . ?
O8 C28 H28A 112.4 . . ?
C27 C28 H28A 112.4 . . ?
C25 C28 H28A 112.4 . . ?
O10 C29 C26 109.2(2) . . ?
O10 C29 H29A 109.8 . . ?
C26 C29 H29A 109.8 . . ?
O10 C29 H29B 109.8 . . ?
C26 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O7 C30 O8 104.19(19) . . ?
O7 C30 C31 111.7(3) . . ?
O8 C30 C31 110.5(3) . . ?
O7 C30 C32 109.8(3) . . ?
O8 C30 C32 107.4(3) . . ?
C31 C30 C32 112.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 116.6(3) . . ?
C38 C33 Si2 119.9(2) . . ?
C34 C33 Si2 123.5(2) . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C33 C38 C37 122.0(3) . . ?
C33 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C44 C39 C40 116.4(3) . . ?
C44 C39 Si2 125.9(2) . . ?
C40 C39 Si2 117.7(2) . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44A 119.4 . . ?
C39 C44 H44A 119.4 . . ?
C46 C45 C47 109.2(3) . . ?
C46 C45 C48 107.3(3) . . ?
C47 C45 C48 110.3(4) . . ?
C46 C45 Si2 110.6(2) . . ?
C47 C45 Si2 109.3(2) . . ?
C48 C45 Si2 110.1(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C12 Si1 O5 C5 -74.8(2) . . . . ?
C6 Si1 O5 C5 44.7(2) . . . . ?
C18 Si1 O5 C5 169.05(19) . . . . ?
C39 Si2 O10 C29 -47.8(2) . . . . ?
C33 Si2 O10 C29 72.9(2) . . . . ?
C45 Si2 O10 C29 -167.3(2) . . . . ?
C3 O2 C2 C5 -126.1(2) . . . . ?
C3 O2 C2 C1 -6.3(3) . . . . ?
C3 O2 C2 C25 109.8(2) . . . . ?
O1 C1 C2 O2 -167.9(3) . . . . ?
C4 C1 C2 O2 12.5(3) . . . . ?
O1 C1 C2 C5 -54.0(4) . . . . ?
C4 C1 C2 C5 126.4(2) . . . . ?
O1 C1 C2 C25 77.6(3) . . . . ?
C4 C1 C2 C25 -102.0(2) . . . . ?
C22 O3 C3 O2 -119.2(3) . . . . ?
C22 O3 C3 C4 -0.6(4) . . . . ?
C2 O2 C3 O3 113.5(3) . . . . ?
C2 O2 C3 C4 -2.6(3) . . . . ?
C22 O4 C4 C3 -19.6(3) . . . . ?
C22 O4 C4 C1 94.6(3) . . . . ?
O3 C3 C4 O4 12.6(3) . . . . ?
O2 C3 C4 O4 132.2(3) . . . . ?
O3 C3 C4 C1 -109.4(3) . . . . ?
O2 C3 C4 C1 10.3(3) . . . . ?
O1 C1 C4 O4 51.2(4) . . . . ?
C2 C1 C4 O4 -129.3(2) . . . . ?
O1 C1 C4 C3 166.7(3) . . . . ?
C2 C1 C4 C3 -13.8(3) . . . . ?
Si1 O5 C5 C2 -150.61(16) . . . . ?
O2 C2 C5 O5 178.61(18) . . . . ?
C1 C2 C5 O5 64.8(3) . . . . ?
C25 C2 C5 O5 -63.3(3) . . . . ?
O5 Si1 C6 C11 -99.5(3) . . . . ?
C12 Si1 C6 C11 19.1(3) . . . . ?
C18 Si1 C6 C11 143.0(3) . . . . ?
O5 Si1 C6 C7 79.1(3) . . . . ?
C12 Si1 C6 C7 -162.3(3) . . . . ?
C18 Si1 C6 C7 -38.5(3) . . . . ?
C11 C6 C7 C8 -0.8(5) . . . . ?
Si1 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C6 -0.3(7) . . . . ?
C7 C6 C11 C10 0.7(5) . . . . ?
Si1 C6 C11 C10 179.4(3) . . . . ?
O5 Si1 C12 C13 -15.1(3) . . . . ?
C6 Si1 C12 C13 -135.8(3) . . . . ?
C18 Si1 C12 C13 97.1(3) . . . . ?
O5 Si1 C12 C17 167.5(3) . . . . ?
C6 Si1 C12 C17 46.8(3) . . . . ?
C18 Si1 C12 C17 -80.3(3) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
Si1 C12 C13 C14 -177.5(3) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C12 0.0(7) . . . . ?
C13 C12 C17 C16 0.2(5) . . . . ?
Si1 C12 C17 C16 177.7(3) . . . . ?
O5 Si1 C18 C19 177.1(2) . . . . ?
C12 Si1 C18 C19 62.4(2) . . . . ?
C6 Si1 C18 C19 -61.3(2) . . . . ?
O5 Si1 C18 C21 58.2(2) . . . . ?
C12 Si1 C18 C21 -56.5(2) . . . . ?
C6 Si1 C18 C21 179.84(19) . . . . ?
O5 Si1 C18 C20 -60.5(3) . . . . ?
C12 Si1 C18 C20 -175.2(2) . . . . ?
C6 Si1 C18 C20 61.1(3) . . . . ?
C3 O3 C22 O4 -11.1(4) . . . . ?
C3 O3 C22 C24 108.4(4) . . . . ?
C3 O3 C22 C23 -127.0(3) . . . . ?
C4 O4 C22 O3 19.2(3) . . . . ?
C4 O4 C22 C24 -100.2(3) . . . . ?
C4 O4 C22 C23 136.3(3) . . . . ?
O2 C2 C25 O6 -63.6(2) . . . . ?
C5 C2 C25 O6 179.54(18) . . . . ?
C1 C2 C25 O6 49.4(2) . . . . ?
O2 C2 C25 C28 174.80(18) . . . . ?
C5 C2 C25 C28 57.9(3) . . . . ?
C1 C2 C25 C28 -72.2(2) . . . . ?
O2 C2 C25 C26 57.4(2) . . . . ?
C5 C2 C25 C26 -59.5(3) . . . . ?
C1 C2 C25 C26 170.3(2) . . . . ?
C27 O9 C26 C29 -92.5(2) . . . . ?
C27 O9 C26 C25 31.6(2) . . . . ?
O6 C25 C26 O9 -145.7(2) . . . . ?
C28 C25 C26 O9 -25.2(2) . . . . ?
C2 C25 C26 O9 98.2(2) . . . . ?
O6 C25 C26 C29 -22.0(3) . . . . ?
C28 C25 C26 C29 98.4(2) . . . . ?
C2 C25 C26 C29 -138.1(2) . . . . ?
C26 O9 C27 O7 89.3(2) . . . . ?
C26 O9 C27 C28 -24.8(3) . . . . ?
C30 O7 C27 O9 -139.8(2) . . . . ?
C30 O7 C27 C28 -23.2(3) . . . . ?
C30 O8 C28 C27 15.7(3) . . . . ?
C30 O8 C28 C25 127.1(2) . . . . ?
O9 C27 C28 O8 123.2(2) . . . . ?
O7 C27 C28 O8 4.3(3) . . . . ?
O9 C27 C28 C25 7.3(3) . . . . ?
O7 C27 C28 C25 -111.6(2) . . . . ?
O6 C25 C28 O8 20.5(3) . . . . ?
C2 C25 C28 O8 138.32(19) . . . . ?
C26 C25 C28 O8 -100.8(2) . . . . ?
O6 C25 C28 C27 132.3(2) . . . . ?
C2 C25 C28 C27 -109.8(2) . . . . ?
C26 C25 C28 C27 11.1(2) . . . . ?
Si2 O10 C29 C26 -158.71(17) . . . . ?
O9 C26 C29 O10 -64.9(3) . . . . ?
C25 C26 C29 O10 176.3(2) . . . . ?
C27 O7 C30 O8 33.2(3) . . . . ?
C27 O7 C30 C31 -86.0(3) . . . . ?
C27 O7 C30 C32 148.0(3) . . . . ?
C28 O8 C30 O7 -29.9(3) . . . . ?
C28 O8 C30 C31 90.1(3) . . . . ?
C28 O8 C30 C32 -146.4(2) . . . . ?
O10 Si2 C33 C38 8.2(3) . . . . ?
C39 Si2 C33 C38 126.0(3) . . . . ?
C45 Si2 C33 C38 -109.1(3) . . . . ?
O10 Si2 C33 C34 -172.9(3) . . . . ?
C39 Si2 C33 C34 -55.1(3) . . . . ?
C45 Si2 C33 C34 69.8(3) . . . . ?
C38 C33 C34 C35 -0.3(5) . . . . ?
Si2 C33 C34 C35 -179.2(3) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
C34 C35 C36 C37 2.2(7) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C34 C33 C38 C37 1.2(5) . . . . ?
Si2 C33 C38 C37 -179.9(3) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
O10 Si2 C39 C44 132.6(3) . . . . ?
C33 Si2 C39 C44 13.9(3) . . . . ?
C45 Si2 C39 C44 -110.8(3) . . . . ?
O10 Si2 C39 C40 -46.2(3) . . . . ?
C33 Si2 C39 C40 -164.9(2) . . . . ?
C45 Si2 C39 C40 70.4(3) . . . . ?
C44 C39 C40 C41 1.9(5) . . . . ?
Si2 C39 C40 C41 -179.2(3) . . . . ?
C39 C40 C41 C42 -2.0(6) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C39 -0.3(6) . . . . ?
C40 C39 C44 C43 -0.7(5) . . . . ?
Si2 C39 C44 C43 -179.5(3) . . . . ?
O10 Si2 C45 C46 177.1(3) . . . . ?
C39 Si2 C45 C46 60.3(3) . . . . ?
C33 Si2 C45 C46 -64.7(3) . . . . ?
O10 Si2 C45 C47 -62.6(3) . . . . ?
C39 Si2 C45 C47 -179.3(3) . . . . ?
C33 Si2 C45 C47 55.6(3) . . . . ?
O10 Si2 C45 C48 58.7(3) . . . . ?
C39 Si2 C45 C48 -58.1(3) . . . . ?
C33 Si2 C45 C48 176.9(3) . . . . ?

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
O6 H6A O8 0.82 2.10 2.596(3) 119.0 .

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 1892238'
loop_
_audit_author_name
_audit_author_address
'Yachen Zhao'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H59 O10 Si2'
_chemical_formula_sum            'C48 H59 O10 Si2'
_chemical_formula_weight         852.13

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'

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

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

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

_cell_length_a                   10.6220(17)
_cell_length_b                   29.251(4)
_cell_length_c                   15.2076(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.972(11)
_cell_angle_gamma                90
_cell_volume                     4722.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      68.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1820
_exptl_transmission_factor_min   0.6508
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.129
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34817
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         63.847
_diffrn_reflns_theta_full        63.848
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             15002
_reflns_number_gt                12953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.945

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15002
_refine_ls_number_parameters     1101
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.16789(8) 0.64154(3) 0.84146(6) 0.0483(2) Uani 1 1 d . . . . .
C1 C -0.1219(4) 0.67886(12) 0.9379(3) 0.0605(9) Uani 1 1 d . . . . .
O1 O -0.0375(2) 0.61814(9) 0.80605(16) 0.0567(6) Uani 1 1 d . . . . .
Si2 Si 0.21524(10) 0.38615(3) 0.70638(7) 0.0563(2) Uani 1 1 d . . . . .
C2 C -0.2020(6) 0.69577(19) 0.9983(4) 0.0873(14) Uani 1 1 d . . . . .
H2 H -0.286781 0.687923 0.993276 0.105 Uiso 1 1 calc R U . . .
O2 O 0.2394(3) 0.60869(10) 0.81654(18) 0.0674(7) Uani 1 1 d . . . . .
O5 O 0.0524(3) 0.54234(10) 0.6799(2) 0.0669(7) Uani 1 1 d . . . . .
C5 C 0.0435(7) 0.7205(2) 1.0156(5) 0.108(2) Uani 1 1 d . . . . .
H5 H 0.127736 0.729047 1.020862 0.130 Uiso 1 1 calc R U . . .
Si4 Si 0.37749(10) 0.61843(3) 0.19479(7) 0.0581(2) Uani 1 1 d . . . . .
C4 C -0.0397(9) 0.7357(2) 1.0749(5) 0.114(2) Uani 1 1 d . . . . .
H4 H -0.011922 0.754273 1.121265 0.136 Uiso 1 1 calc R U . . .
O4 O 0.2544(3) 0.59901(8) 0.60173(17) 0.0566(6) Uani 1 1 d . . . . .
C6 C 0.0032(5) 0.69232(18) 0.9479(4) 0.0838(14) Uani 1 1 d . . . . .
H6 H 0.061074 0.682060 0.907796 0.101 Uiso 1 1 calc R U . . .
O6 O 0.3572(3) 0.50515(9) 0.73724(16) 0.0603(6) Uani 1 1 d . . . . .
C9 C -0.4483(4) 0.56163(18) 0.9504(4) 0.0805(13) Uani 1 1 d . . . . .
H9 H -0.509875 0.565460 0.991835 0.097 Uiso 1 1 calc R U . . .
O9 O 0.5682(3) 0.51382(15) 0.6513(2) 0.0900(11) Uani 1 1 d . . . . .
O8 O 0.5490(3) 0.49897(10) 0.50763(18) 0.0680(7) Uani 1 1 d . . . . .
C8 C -0.3714(4) 0.59771(15) 0.9308(3) 0.0691(11) Uani 1 1 d . . . . .
H8 H -0.382463 0.625540 0.959059 0.083 Uiso 1 1 calc R U . . .
O7 O 0.3394(2) 0.51784(8) 0.50306(15) 0.0551(6) Uani 1 1 d . . . . .
C7 C -0.2782(3) 0.59380(12) 0.8702(2) 0.0531(8) Uani 1 1 d . . . . .
O10 O 0.2118(3) 0.42991(8) 0.63960(18) 0.0577(6) Uani 1 1 d . . . . .
C10 C -0.4359(5) 0.52077(17) 0.9107(3) 0.0771(13) Uani 1 1 d . . . . .
H10 H -0.488057 0.496481 0.924768 0.093 Uiso 1 1 calc R U . . .
C11 C -0.3456(5) 0.51550(15) 0.8495(3) 0.0767(13) Uani 1 1 d . . . . .
H11 H -0.336386 0.487508 0.821421 0.092 Uiso 1 1 calc R U . . .
O11 O 0.5815(3) 0.37610(9) 0.32973(18) 0.0629(7) Uani 1 1 d . . . . .
O12 O 0.3106(2) 0.39635(9) 0.33488(17) 0.0613(6) Uani 1 1 d . . . . .
C12 C -0.2680(4) 0.55177(14) 0.8292(3) 0.0658(10) Uani 1 1 d . . . . .
H12 H -0.207594 0.547804 0.786997 0.079 Uiso 1 1 calc R U . . .
O13 O 0.1784(3) 0.36447(10) 0.2266(2) 0.0697(7) Uani 1 1 d . . . . .
C13 C -0.2385(4) 0.67731(13) 0.7490(3) 0.0592(9) Uani 1 1 d . . . . .
C14 C -0.3664(4) 0.69512(17) 0.7767(4) 0.0795(13) Uani 1 1 d . . . . .
H14A H -0.400028 0.715627 0.732594 0.119 Uiso 1 1 calc R U . . .
H14B H -0.356369 0.711046 0.831725 0.119 Uiso 1 1 calc R U . . .
H14C H -0.423055 0.669886 0.783303 0.119 Uiso 1 1 calc R U . . .
O14 O 0.2811(3) 0.40225(8) 0.12049(17) 0.0593(6) Uani 1 1 d . . . . .
O15 O 0.5055(3) 0.45275(11) 0.1959(2) 0.0737(8) Uani 1 1 d . . . . .
C15 C -0.2551(6) 0.64805(18) 0.6669(3) 0.0867(14) Uani 1 1 d . . . . .
H15A H -0.298319 0.665350 0.621498 0.130 Uiso 1 1 calc R U . . .
H15B H -0.303600 0.621374 0.680178 0.130 Uiso 1 1 calc R U . . .
H15C H -0.174018 0.638928 0.647175 0.130 Uiso 1 1 calc R U . . .
C16 C -0.1534(5) 0.71812(15) 0.7307(3) 0.0736(11) Uani 1 1 d . . . . .
H16A H -0.071314 0.707353 0.716171 0.110 Uiso 1 1 calc R U . . .
H16B H -0.146514 0.737132 0.782114 0.110 Uiso 1 1 calc R U . . .
H16C H -0.188912 0.735496 0.682400 0.110 Uiso 1 1 calc R U . . .
O16 O 0.2228(2) 0.50333(9) 0.24587(16) 0.0573(6) Uani 1 1 d . . . . .
C19 C 0.1410(3) 0.55894(11) 0.7183(2) 0.0486(8) Uani 1 1 d . . . . .
O19 O 0.0052(3) 0.50509(13) 0.15920(18) 0.0761(9) Uani 1 1 d . . . . .
C18 C 0.1511(4) 0.57192(13) 0.8143(2) 0.0548(8) Uani 1 1 d . . . . .
H18 H 0.188280 0.546160 0.847197 0.066 Uiso 1 1 calc R U . . .
O18 O 0.0014(4) 0.50625(13) 0.0121(2) 0.0866(10) Uani 1 1 d . . . . .
C17 C 0.0312(4) 0.58521(14) 0.8565(3) 0.0633(10) Uani 1 1 d . . . . .
H17A H -0.020509 0.558211 0.863522 0.076 Uiso 1 1 calc R U . . .
H17B H 0.050724 0.597569 0.914593 0.076 Uiso 1 1 calc R U . . .
O17 O 0.2080(3) 0.48273(10) 0.01335(17) 0.0656(7) Uani 1 1 d . . . . .
C22 C 0.2713(4) 0.64617(13) 0.6269(3) 0.0664(10) Uani 1 1 d . . . . .
C21 C 0.3275(4) 0.60348(14) 0.7484(3) 0.0589(9) Uani 1 1 d . . . . .
H21 H 0.407008 0.590561 0.771665 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2667(3) 0.57196(11) 0.6777(2) 0.0479(7) Uani 1 1 d . . . . .
O20 O 0.3697(3) 0.57195(9) 0.13486(18) 0.0586(6) Uani 1 1 d . . . . .
C23 C 0.1448(5) 0.66787(15) 0.6415(4) 0.0814(14) Uani 1 1 d . . . . .
H23A H 0.156849 0.698483 0.662901 0.122 Uiso 1 1 calc R U . . .
H23B H 0.100462 0.650323 0.683826 0.122 Uiso 1 1 calc R U . . .
H23C H 0.096693 0.668613 0.586875 0.122 Uiso 1 1 calc R U . . .
C25 C 0.3455(3) 0.52923(11) 0.6572(2) 0.0467(7) Uani 1 1 d . . . . .
C24 C 0.3441(6) 0.66985(18) 0.5573(4) 0.0929(16) Uani 1 1 d . . . . .
H24A H 0.296088 0.669415 0.502644 0.139 Uiso 1 1 calc R U . . .
H24B H 0.422719 0.654331 0.550084 0.139 Uiso 1 1 calc R U . . .
H24C H 0.360026 0.700931 0.574606 0.139 Uiso 1 1 calc R U . . .
C28 C 0.4732(4) 0.54361(15) 0.6202(3) 0.0616(10) Uani 1 1 d . . . . .
H28 H 0.493354 0.575717 0.632573 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4601(4) 0.53373(12) 0.5214(2) 0.0551(8) Uani 1 1 d . . . . .
H27 H 0.478269 0.561010 0.486674 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2856(3) 0.50041(11) 0.5812(2) 0.0464(7) Uani 1 1 d . . . . .
H26 H 0.194557 0.506003 0.578240 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6394(4) 0.49957(19) 0.5776(3) 0.0768(13) Uani 1 1 d . . . . .
C30 C 0.6840(6) 0.4519(3) 0.5942(5) 0.120(2) Uani 1 1 d . . . . .
H30A H 0.732558 0.441784 0.545712 0.181 Uiso 1 1 calc R U . . .
H30B H 0.612751 0.432052 0.600120 0.181 Uiso 1 1 calc R U . . .
H30C H 0.735447 0.451048 0.647295 0.181 Uiso 1 1 calc R U . . .
C31 C 0.7421(5) 0.5335(3) 0.5588(5) 0.121(3) Uani 1 1 d . . . . .
H31A H 0.781885 0.525002 0.505437 0.181 Uiso 1 1 calc R U . . .
H31B H 0.803484 0.533464 0.606626 0.181 Uiso 1 1 calc R U . . .
H31C H 0.706300 0.563448 0.552347 0.181 Uiso 1 1 calc R U . . .
C32 C 0.3087(4) 0.44904(12) 0.5898(2) 0.0535(8) Uani 1 1 d . . . . .
H32A H 0.308611 0.435087 0.531897 0.064 Uiso 1 1 calc R U . . .
H32B H 0.389957 0.443464 0.618800 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3597(4) 0.38614(14) 0.7815(3) 0.0685(10) Uani 1 1 d . . . . .
C35 C 0.4706(8) 0.3993(2) 0.9204(5) 0.112(2) Uani 1 1 d . . . . .
H35 H 0.469474 0.408667 0.978781 0.134 Uiso 1 1 calc R U . . .
C34 C 0.3626(6) 0.40113(18) 0.8684(4) 0.0884(14) Uani 1 1 d . . . . .
H34 H 0.289426 0.412709 0.891783 0.106 Uiso 1 1 calc R U . . .
C36 C 0.5792(8) 0.3837(3) 0.8864(6) 0.116(2) Uani 1 1 d . . . . .
H36 H 0.652465 0.382904 0.921561 0.140 Uiso 1 1 calc R U . . .
C37 C 0.5819(7) 0.3693(2) 0.8008(6) 0.118(2) Uani 1 1 d . . . . .
H37 H 0.656658 0.359064 0.777527 0.141 Uiso 1 1 calc R U . . .
C38 C 0.4714(5) 0.37004(19) 0.7493(4) 0.0873(14) Uani 1 1 d . . . . .
H38 H 0.472546 0.359444 0.691674 0.105 Uiso 1 1 calc R U . . .
C39 C 0.2203(4) 0.33215(14) 0.6399(3) 0.0697(11) Uani 1 1 d . . . . .
C40 C 0.2353(6) 0.28968(16) 0.6805(5) 0.0940(16) Uani 1 1 d . . . . .
H40 H 0.248701 0.287892 0.741141 0.113 Uiso 1 1 calc R U . . .
C41 C 0.2304(8) 0.2498(2) 0.6300(8) 0.132(3) Uani 1 1 d . . . . .
H41 H 0.239364 0.221602 0.657591 0.158 Uiso 1 1 calc R U . . .
C42 C 0.2126(9) 0.2517(3) 0.5408(8) 0.147(3) Uani 1 1 d . . . . .
H42 H 0.209060 0.224870 0.507923 0.177 Uiso 1 1 calc R U . . .
C43 C 0.1998(8) 0.2939(3) 0.4995(6) 0.131(3) Uani 1 1 d . . . . .
H43 H 0.188305 0.295410 0.438665 0.157 Uiso 1 1 calc R U . . .
C44 C 0.2042(6) 0.33324(19) 0.5486(4) 0.0910(16) Uani 1 1 d . . . . .
H44 H 0.196262 0.361319 0.520288 0.109 Uiso 1 1 calc R U . . .
C45 C 0.0599(4) 0.39114(15) 0.7631(3) 0.0699(11) Uani 1 1 d . . . . .
C46 C -0.0448(5) 0.3819(3) 0.6943(4) 0.1064(18) Uani 1 1 d . . . . .
H46A H -0.042484 0.404671 0.648998 0.160 Uiso 1 1 calc R U . . .
H46B H -0.124841 0.382936 0.721676 0.160 Uiso 1 1 calc R U . . .
H46C H -0.032927 0.352187 0.669007 0.160 Uiso 1 1 calc R U . . .
C47 C 0.0503(7) 0.3560(2) 0.8367(5) 0.113(2) Uani 1 1 d . . . . .
H47A H -0.028434 0.359774 0.864988 0.170 Uiso 1 1 calc R U . . .
H47B H 0.118472 0.360396 0.878955 0.170 Uiso 1 1 calc R U . . .
H47C H 0.054833 0.325783 0.812458 0.170 Uiso 1 1 calc R U . . .
C48 C 0.0414(6) 0.4389(2) 0.7989(4) 0.0966(17) Uani 1 1 d . . . . .
H48A H 0.042003 0.460507 0.751503 0.145 Uiso 1 1 calc R U . . .
H48B H 0.108335 0.445882 0.840797 0.145 Uiso 1 1 calc R U . . .
H48C H -0.037878 0.440464 0.827243 0.145 Uiso 1 1 calc R U . . .
C49 C 0.7133(4) 0.31792(14) 0.4538(3) 0.0673(10) Uani 1 1 d . . . . .
C50 C 0.8167(6) 0.29755(18) 0.4947(4) 0.0975(18) Uani 1 1 d . . . . .
H50 H 0.895417 0.302128 0.471124 0.117 Uiso 1 1 calc R U . . .
C51 C 0.8089(11) 0.2707(2) 0.5689(5) 0.138(3) Uani 1 1 d . . . . .
H51 H 0.881418 0.257995 0.594734 0.165 Uiso 1 1 calc R U . . .
C52 C 0.6958(15) 0.2629(3) 0.6039(6) 0.158(4) Uani 1 1 d . . . . .
H52 H 0.689980 0.245020 0.654121 0.189 Uiso 1 1 calc R U . . .
C53 C 0.5886(12) 0.2818(3) 0.5644(7) 0.148(4) Uani 1 1 d . . . . .
H53 H 0.510453 0.276332 0.588107 0.178 Uiso 1 1 calc R U . . .
C54 C 0.5970(6) 0.30915(18) 0.4885(4) 0.1002(19) Uani 1 1 d . . . . .
H54 H 0.524383 0.321307 0.461777 0.120 Uiso 1 1 calc R U . . .
C55 C 0.8335(3) 0.40454(12) 0.3749(2) 0.0536(8) Uani 1 1 d . . . . .
C56 C 0.8189(4) 0.44483(14) 0.3266(3) 0.0659(10) Uani 1 1 d . . . . .
H56 H 0.756126 0.446745 0.282582 0.079 Uiso 1 1 calc R U . . .
C57 C 0.8967(5) 0.48206(15) 0.3435(3) 0.0765(13) Uani 1 1 d . . . . .
H57 H 0.885578 0.508701 0.310783 0.092 Uiso 1 1 calc R U . . .
C58 C 0.9885(5) 0.48006(16) 0.4069(3) 0.0753(12) Uani 1 1 d . . . . .
H58 H 1.040819 0.505104 0.417333 0.090 Uiso 1 1 calc R U . . .
C59 C 1.0045(4) 0.44094(17) 0.4560(3) 0.0753(12) Uani 1 1 d . . . . .
H59 H 1.066963 0.439570 0.500276 0.090 Uiso 1 1 calc R U . . .
C60 C 0.9279(4) 0.40386(14) 0.4394(3) 0.0639(9) Uani 1 1 d . . . . .
H60 H 0.940187 0.377472 0.472738 0.077 Uiso 1 1 calc R U . . .
C61 C 0.7664(4) 0.32093(14) 0.2539(3) 0.0640(10) Uani 1 1 d . . . . .
C62 C 0.6783(5) 0.28010(16) 0.2428(4) 0.0810(13) Uani 1 1 d . . . . .
H62A H 0.593733 0.290719 0.231581 0.122 Uiso 1 1 calc R U . . .
H62B H 0.681609 0.262068 0.295553 0.122 Uiso 1 1 calc R U . . .
H62C H 0.704007 0.261778 0.194201 0.122 Uiso 1 1 calc R U . . .
C63 C 0.9015(4) 0.30282(18) 0.2668(4) 0.0894(15) Uani 1 1 d . . . . .
H63A H 0.922156 0.284150 0.217449 0.134 Uiso 1 1 calc R U . . .
H63B H 0.907859 0.284913 0.319695 0.134 Uiso 1 1 calc R U . . .
H63C H 0.959049 0.328097 0.271422 0.134 Uiso 1 1 calc R U . . .
C64 C 0.7582(7) 0.3504(2) 0.1716(3) 0.1010(18) Uani 1 1 d . . . . .
H64A H 0.769322 0.331583 0.120757 0.151 Uiso 1 1 calc R U . . .
H64B H 0.822861 0.373308 0.174852 0.151 Uiso 1 1 calc R U . . .
H64C H 0.677127 0.364910 0.167282 0.151 Uiso 1 1 calc R U . . .
C65 C 0.5270(4) 0.41239(15) 0.3770(3) 0.0661(11) Uani 1 1 d . . . . .
H65A H 0.587185 0.437225 0.383118 0.079 Uiso 1 1 calc R U . . .
H65B H 0.507703 0.401874 0.435466 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4092(3) 0.42959(12) 0.3315(2) 0.0554(8) Uani 1 1 d . . . . .
H66 H 0.381917 0.457123 0.362217 0.066 Uiso 1 1 calc R U . . .
C67 C 0.4155(3) 0.44060(11) 0.2350(3) 0.0535(8) Uani 1 1 d . . . . .
C68 C 0.2829(3) 0.43194(11) 0.1938(2) 0.0483(7) Uani 1 1 d . . . . .
C69 C 0.2187(3) 0.40491(13) 0.2670(3) 0.0557(8) Uani 1 1 d . . . . .
H69 H 0.147337 0.421995 0.289569 0.067 Uiso 1 1 calc R U . . .
C70 C 0.2494(4) 0.35710(14) 0.1498(3) 0.0670(10) Uani 1 1 d . . . . .
C71 C 0.3680(5) 0.33050(15) 0.1702(4) 0.0844(14) Uani 1 1 d . . . . .
H71A H 0.416325 0.328256 0.118189 0.127 Uiso 1 1 calc R U . . .
H71B H 0.346596 0.300386 0.189887 0.127 Uiso 1 1 calc R U . . .
H71C H 0.416781 0.345862 0.215564 0.127 Uiso 1 1 calc R U . . .
C72 C 0.1656(6) 0.33501(19) 0.0810(4) 0.0943(16) Uani 1 1 d . . . . .
H72A H 0.209855 0.332404 0.027219 0.141 Uiso 1 1 calc R U . . .
H72B H 0.091521 0.353342 0.071080 0.141 Uiso 1 1 calc R U . . .
H72C H 0.141772 0.305131 0.100524 0.141 Uiso 1 1 calc R U . . .
C73 C 0.2167(3) 0.47689(12) 0.1683(2) 0.0496(8) Uani 1 1 d . . . . .
C74 C 0.2750(4) 0.50097(12) 0.0885(2) 0.0530(8) Uani 1 1 d . . . . .
H74 H 0.363894 0.492330 0.085909 0.064 Uiso 1 1 calc R U . . .
C75 C 0.2649(4) 0.55308(13) 0.0891(3) 0.0588(9) Uani 1 1 d . . . . .
H75A H 0.261074 0.564452 0.029197 0.071 Uiso 1 1 calc R U . . .
H75B H 0.188208 0.562183 0.117275 0.071 Uiso 1 1 calc R U . . .
C76 C 0.0805(4) 0.46794(14) 0.1354(3) 0.0587(9) Uani 1 1 d . . . . .
H76 H 0.047881 0.438562 0.155637 0.070 Uiso 1 1 calc R U . . .
C77 C 0.0853(4) 0.47096(15) 0.0347(3) 0.0638(9) Uani 1 1 d . . . . .
H77 H 0.059358 0.442088 0.006831 0.077 Uiso 1 1 calc R U . . .
C78 C -0.0741(5) 0.5165(2) 0.0851(3) 0.0856(15) Uani 1 1 d . . . . .
C79 C -0.0996(6) 0.5670(3) 0.0871(5) 0.116(2) Uani 1 1 d . . . . .
H79A H -0.157207 0.574942 0.039519 0.174 Uiso 1 1 calc R U . . .
H79B H -0.022099 0.583394 0.081071 0.174 Uiso 1 1 calc R U . . .
H79C H -0.135848 0.574940 0.142034 0.174 Uiso 1 1 calc R U . . .
C80 C -0.1910(6) 0.4880(3) 0.0831(5) 0.137(3) Uani 1 1 d . . . . .
H80A H -0.245675 0.497553 0.035045 0.206 Uiso 1 1 calc R U . . .
H80B H -0.233326 0.491689 0.137445 0.206 Uiso 1 1 calc R U . . .
H80C H -0.168936 0.456441 0.075671 0.206 Uiso 1 1 calc R U . . .
C81 C 0.3865(5) 0.66924(14) 0.1189(3) 0.0720(12) Uani 1 1 d . . . . .
C82 C 0.4119(9) 0.7122(2) 0.1498(5) 0.122(3) Uani 1 1 d . . . . .
H82 H 0.417265 0.717064 0.210251 0.146 Uiso 1 1 calc R U . . .
C83 C 0.4300(10) 0.7490(2) 0.0929(7) 0.146(3) Uani 1 1 d . . . . .
H83 H 0.449892 0.777734 0.115453 0.175 Uiso 1 1 calc R U . . .
C84 C 0.4183(8) 0.7425(2) 0.0050(6) 0.121(2) Uani 1 1 d . . . . .
H84 H 0.428952 0.767015 -0.033100 0.145 Uiso 1 1 calc R U . . .
C85 C 0.3917(6) 0.7013(2) -0.0271(4) 0.0999(19) Uani 1 1 d . . . . .
H85 H 0.383430 0.696944 -0.087589 0.120 Uiso 1 1 calc R U . . .
C86 C 0.3763(5) 0.66483(16) 0.0290(3) 0.0749(12) Uani 1 1 d . . . . .
H86 H 0.358253 0.636210 0.005084 0.090 Uiso 1 1 calc R U . . .
C87 C 0.2332(4) 0.62497(14) 0.2621(3) 0.0638(10) Uani 1 1 d . . . . .
C88 C 0.2160(4) 0.60162(15) 0.3403(3) 0.0683(10) Uani 1 1 d . . . . .
H88 H 0.278523 0.581718 0.361016 0.082 Uiso 1 1 calc R U . . .
C89 C 0.1095(5) 0.60701(18) 0.3880(4) 0.0824(13) Uani 1 1 d . . . . .
H89 H 0.101414 0.591333 0.440675 0.099 Uiso 1 1 calc R U . . .
C90 C 0.0162(6) 0.6352(3) 0.3581(5) 0.115(2) Uani 1 1 d . . . . .
H90 H -0.055834 0.639029 0.390438 0.138 Uiso 1 1 calc R U . . .
C91 C 0.0284(7) 0.6580(3) 0.2803(6) 0.139(3) Uani 1 1 d . . . . .
H91 H -0.036567 0.676515 0.258283 0.167 Uiso 1 1 calc R U . . .
C92 C 0.1383(6) 0.6533(2) 0.2343(4) 0.1018(19) Uani 1 1 d . . . . .
H92 H 0.147447 0.670078 0.182934 0.122 Uiso 1 1 calc R U . . .
C93 C 0.5297(4) 0.61143(17) 0.2629(3) 0.0717(11) Uani 1 1 d . . . . .
C94 C 0.5331(6) 0.6421(2) 0.3445(4) 0.0917(14) Uani 1 1 d . . . . .
H94A H 0.526629 0.673490 0.326747 0.138 Uiso 1 1 calc R U . . .
H94B H 0.610935 0.637407 0.377214 0.138 Uiso 1 1 calc R U . . .
H94C H 0.463823 0.634485 0.380698 0.138 Uiso 1 1 calc R U . . .
C95 C 0.5457(6) 0.56135(19) 0.2909(4) 0.0893(14) Uani 1 1 d . . . . .
H95A H 0.549577 0.542382 0.239538 0.134 Uiso 1 1 calc R U . . .
H95B H 0.475395 0.552259 0.324842 0.134 Uiso 1 1 calc R U . . .
H95C H 0.622160 0.558052 0.325846 0.134 Uiso 1 1 calc R U . . .
C96 C 0.6400(5) 0.6239(3) 0.2048(4) 0.1056(19) Uani 1 1 d . . . . .
H96A H 0.635556 0.605926 0.151991 0.158 Uiso 1 1 calc R U . . .
H96B H 0.718186 0.617911 0.236246 0.158 Uiso 1 1 calc R U . . .
H96C H 0.635362 0.655785 0.189794 0.158 Uiso 1 1 calc R U . . .
Si3 Si 0.72276(9) 0.35530(3) 0.35293(7) 0.0506(2) Uani 1 1 d . . . . .
C3 C -0.1622(8) 0.7241(2) 1.0668(4) 0.112(2) Uani 1 1 d . . . . .
H3 H -0.219477 0.734942 1.106703 0.134 Uiso 1 1 calc R U . . .
O3 O 0.3480(3) 0.64430(10) 0.7052(2) 0.0734(8) 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
Si1 O1 1.652(2) . ?
Si1 C1 1.879(4) . ?
Si1 C7 1.884(4) . ?
Si1 C13 1.887(4) . ?
C1 C2 1.367(7) . ?
C1 C6 1.389(7) . ?
O1 C17 1.418(5) . ?
Si2 O10 1.634(3) . ?
Si2 C39 1.877(4) . ?
Si2 C33 1.882(5) . ?
Si2 C45 1.893(4) . ?
C2 C3 1.385(8) . ?
C2 H2 0.9300 . ?
O2 C18 1.426(5) . ?
O2 C21 1.429(4) . ?
O5 C19 1.193(5) . ?
C5 C4 1.360(11) . ?
C5 C6 1.375(8) . ?
C5 H5 0.9300 . ?
Si4 O20 1.637(3) . ?
Si4 C87 1.882(4) . ?
Si4 C81 1.887(4) . ?
Si4 C93 1.901(5) . ?
C4 C3 1.346(11) . ?
C4 H4 0.9300 . ?
O4 C20 1.402(4) . ?
O4 C22 1.441(4) . ?
C6 H6 0.9300 . ?
O6 C25 1.408(4) . ?
C9 C10 1.347(8) . ?
C9 C8 1.374(6) . ?
C9 H9 0.9300 . ?
O9 C28 1.403(6) . ?
O9 C29 1.435(5) . ?
O8 C27 1.408(5) . ?
O8 C29 1.409(5) . ?
C8 C7 1.380(6) . ?
C8 H8 0.9300 . ?
O7 C27 1.384(5) . ?
O7 C26 1.431(4) . ?
C7 C12 1.385(6) . ?
O10 C32 1.414(4) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9300 . ?
O11 C65 1.416(4) . ?
O11 Si3 1.646(3) . ?
O12 C69 1.418(5) . ?
O12 C66 1.431(5) . ?
C12 H12 0.9300 . ?
O13 C69 1.394(5) . ?
O13 C70 1.428(6) . ?
C13 C15 1.519(6) . ?
C13 C14 1.527(6) . ?
C13 C16 1.529(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O14 C68 1.413(4) . ?
O14 C70 1.438(5) . ?
O15 C67 1.197(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O16 C73 1.410(4) . ?
C19 C18 1.508(5) . ?
C19 C20 1.539(5) . ?
O19 C76 1.404(5) . ?
O19 C78 1.423(5) . ?
C18 C17 1.497(5) . ?
C18 H18 0.9800 . ?
O18 C77 1.399(5) . ?
O18 C78 1.424(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O17 C77 1.396(5) . ?
O17 C74 1.429(5) . ?
C22 O3 1.420(6) . ?
C22 C24 1.502(6) . ?
C22 C23 1.509(6) . ?
C21 O3 1.383(5) . ?
C21 C20 1.542(5) . ?
C21 H21 0.9800 . ?
C20 C25 1.542(4) . ?
O20 C75 1.405(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C28 1.544(5) . ?
C25 C26 1.549(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 C27 1.532(5) . ?
C28 H28 0.9800 . ?
C27 H27 0.9800 . ?
C26 C32 1.527(5) . ?
C26 H26 0.9800 . ?
C29 C30 1.492(9) . ?
C29 C31 1.509(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.381(7) . ?
C33 C34 1.391(7) . ?
C35 C36 1.359(12) . ?
C35 C34 1.372(9) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.369(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.393(8) . ?
C39 C40 1.394(7) . ?
C40 C41 1.395(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C48 1.514(7) . ?
C45 C46 1.525(8) . ?
C45 C47 1.525(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.379(8) . ?
C49 C54 1.384(7) . ?
C49 Si3 1.889(4) . ?
C50 C51 1.380(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.350(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.411(11) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.379(6) . ?
C55 C56 1.394(6) . ?
C55 Si3 1.883(4) . ?
C56 C57 1.386(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.348(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.374(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.523(6) . ?
C61 C64 1.519(7) . ?
C61 C63 1.537(6) . ?
C61 Si3 1.882(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.496(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.506(6) . ?
C66 H66 0.9800 . ?
C67 C68 1.542(5) . ?
C68 C73 1.535(5) . ?
C68 C69 1.543(5) . ?
C69 H69 0.9800 . ?
C70 C72 1.497(7) . ?
C70 C71 1.504(7) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C76 1.536(5) . ?
C73 C74 1.550(5) . ?
C74 C75 1.528(5) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.537(6) . ?
C76 H76 0.9800 . ?
C77 H77 0.9800 . ?
C78 C80 1.495(9) . ?
C78 C79 1.502(9) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.365(8) . ?
C81 C86 1.373(7) . ?
C82 C83 1.399(10) . ?
C82 H82 0.9300 . ?
C83 C84 1.352(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.329(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.378(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C92 1.362(7) . ?
C87 C88 1.388(6) . ?
C88 C89 1.374(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.355(9) . ?
C89 H89 0.9300 . ?
C90 C91 1.370(10) . ?
C90 H90 0.9300 . ?
C91 C92 1.388(9) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C95 1.534(7) . ?
C93 C94 1.530(7) . ?
C93 C96 1.536(7) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C1 107.26(17) . . ?
O1 Si1 C7 107.68(15) . . ?
C1 Si1 C7 113.38(18) . . ?
O1 Si1 C13 107.65(16) . . ?
C1 Si1 C13 110.20(18) . . ?
C7 Si1 C13 110.44(18) . . ?
C2 C1 C6 116.1(4) . . ?
C2 C1 Si1 125.7(4) . . ?
C6 C1 Si1 118.2(4) . . ?
C17 O1 Si1 121.8(2) . . ?
O10 Si2 C39 108.95(18) . . ?
O10 Si2 C33 112.19(18) . . ?
C39 Si2 C33 106.8(2) . . ?
O10 Si2 C45 102.82(17) . . ?
C39 Si2 C45 110.6(2) . . ?
C33 Si2 C45 115.4(2) . . ?
C1 C2 C3 122.8(6) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C18 O2 C21 110.4(3) . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O20 Si4 C87 111.15(17) . . ?
O20 Si4 C81 108.43(18) . . ?
C87 Si4 C81 108.2(2) . . ?
O20 Si4 C93 103.85(18) . . ?
C87 Si4 C93 114.1(2) . . ?
C81 Si4 C93 111.0(2) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C20 O4 C22 108.3(3) . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C28 O9 C29 108.1(3) . . ?
C27 O8 C29 108.8(3) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C27 O7 C26 110.2(3) . . ?
C8 C7 C12 116.3(4) . . ?
C8 C7 Si1 124.0(3) . . ?
C12 C7 Si1 119.6(3) . . ?
C32 O10 Si2 130.0(2) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C65 O11 Si3 123.6(2) . . ?
C69 O12 C66 109.9(3) . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C69 O13 C70 109.0(3) . . ?
C15 C13 C14 109.9(4) . . ?
C15 C13 C16 110.1(4) . . ?
C14 C13 C16 108.7(3) . . ?
C15 C13 Si1 109.4(3) . . ?
C14 C13 Si1 108.5(3) . . ?
C16 C13 Si1 110.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C68 O14 C70 108.5(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C19 C18 127.3(3) . . ?
O5 C19 C20 125.7(3) . . ?
C18 C19 C20 107.0(3) . . ?
C76 O19 C78 107.8(4) . . ?
O2 C18 C17 111.2(3) . . ?
O2 C18 C19 103.8(3) . . ?
C17 C18 C19 116.5(3) . . ?
O2 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C77 O18 C78 109.6(3) . . ?
O1 C17 C18 111.9(3) . . ?
O1 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
O1 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C77 O17 C74 110.4(3) . . ?
O3 C22 O4 104.4(3) . . ?
O3 C22 C24 108.3(4) . . ?
O4 C22 C24 108.4(4) . . ?
O3 C22 C23 112.4(4) . . ?
O4 C22 C23 109.7(3) . . ?
C24 C22 C23 113.1(4) . . ?
O3 C21 O2 111.7(3) . . ?
O3 C21 C20 104.7(3) . . ?
O2 C21 C20 107.5(3) . . ?
O3 C21 H21 110.9 . . ?
O2 C21 H21 110.9 . . ?
C20 C21 H21 110.9 . . ?
O4 C20 C25 109.1(3) . . ?
O4 C20 C21 105.2(3) . . ?
C25 C20 C21 114.1(3) . . ?
O4 C20 C19 114.4(3) . . ?
C25 C20 C19 111.4(3) . . ?
C21 C20 C19 102.5(3) . . ?
C75 O20 Si4 128.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C25 C20 105.3(3) . . ?
O6 C25 C28 113.5(3) . . ?
C20 C25 C28 110.0(3) . . ?
O6 C25 C26 113.2(3) . . ?
C20 C25 C26 112.3(3) . . ?
C28 C25 C26 102.7(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C28 C27 104.6(3) . . ?
O9 C28 C25 109.8(4) . . ?
C27 C28 C25 104.8(3) . . ?
O9 C28 H28 112.4 . . ?
C27 C28 H28 112.4 . . ?
C25 C28 H28 112.4 . . ?
O7 C27 O8 110.4(3) . . ?
O7 C27 C28 108.2(3) . . ?
O8 C27 C28 104.1(3) . . ?
O7 C27 H27 111.3 . . ?
O8 C27 H27 111.3 . . ?
C28 C27 H27 111.3 . . ?
O7 C26 C32 110.7(3) . . ?
O7 C26 C25 105.1(3) . . ?
C32 C26 C25 114.3(3) . . ?
O7 C26 H26 108.9 . . ?
C32 C26 H26 108.9 . . ?
C25 C26 H26 108.9 . . ?
O8 C29 O9 103.3(3) . . ?
O8 C29 C30 108.7(5) . . ?
O9 C29 C30 108.2(5) . . ?
O8 C29 C31 110.1(5) . . ?
O9 C29 C31 111.2(4) . . ?
C30 C29 C31 114.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C26 108.5(3) . . ?
O10 C32 H32A 110.0 . . ?
C26 C32 H32A 110.0 . . ?
O10 C32 H32B 110.0 . . ?
C26 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C38 C33 C34 116.9(5) . . ?
C38 C33 Si2 118.5(4) . . ?
C34 C33 Si2 124.6(4) . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 119.1(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 121.7(6) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C44 C39 C40 118.0(5) . . ?
C44 C39 Si2 120.8(4) . . ?
C40 C39 Si2 121.1(4) . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.9(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 121.6(6) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C48 C45 C46 108.1(5) . . ?
C48 C45 C47 110.1(5) . . ?
C46 C45 C47 108.5(5) . . ?
C48 C45 Si2 111.2(3) . . ?
C46 C45 Si2 107.5(3) . . ?
C47 C45 Si2 111.3(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 117.1(5) . . ?
C50 C49 Si3 123.5(4) . . ?
C54 C49 Si3 119.3(4) . . ?
C49 C50 C51 123.0(8) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 H50 118.5 . . ?
C52 C51 C50 119.9(9) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.5(8) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.5(8) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.0(8) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C60 C55 C56 116.9(4) . . ?
C60 C55 Si3 123.4(3) . . ?
C56 C55 Si3 119.7(3) . . ?
C57 C56 C55 120.7(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 120.7(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C55 C60 H60 119.0 . . ?
C62 C61 C64 109.6(4) . . ?
C62 C61 C63 108.2(4) . . ?
C64 C61 C63 109.1(4) . . ?
C62 C61 Si3 109.9(3) . . ?
C64 C61 Si3 110.3(3) . . ?
C63 C61 Si3 109.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O11 C65 C66 111.6(3) . . ?
O11 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
O11 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
O12 C66 C65 110.9(3) . . ?
O12 C66 C67 103.7(3) . . ?
C65 C66 C67 117.3(3) . . ?
O12 C66 H66 108.2 . . ?
C65 C66 H66 108.2 . . ?
C67 C66 H66 108.2 . . ?
O15 C67 C66 127.6(4) . . ?
O15 C67 C68 125.5(4) . . ?
C66 C67 C68 106.9(3) . . ?
O14 C68 C73 109.4(3) . . ?
O14 C68 C67 114.1(3) . . ?
C73 C68 C67 111.5(3) . . ?
O14 C68 C69 105.1(3) . . ?
C73 C68 C69 114.3(3) . . ?
C67 C68 C69 102.2(3) . . ?
O13 C69 O12 111.4(3) . . ?
O13 C69 C68 104.7(3) . . ?
O12 C69 C68 107.8(3) . . ?
O13 C69 H69 110.9 . . ?
O12 C69 H69 110.9 . . ?
C68 C69 H69 110.9 . . ?
O13 C70 O14 104.5(3) . . ?
O13 C70 C72 108.6(4) . . ?
O14 C70 C72 108.6(4) . . ?
O13 C70 C71 111.8(4) . . ?
O14 C70 C71 109.6(4) . . ?
C72 C70 C71 113.2(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O16 C73 C76 112.4(3) . . ?
O16 C73 C68 104.5(3) . . ?
C76 C73 C68 110.8(3) . . ?
O16 C73 C74 113.4(3) . . ?
C76 C73 C74 102.7(3) . . ?
C68 C73 C74 113.3(3) . . ?
O17 C74 C75 110.1(3) . . ?
O17 C74 C73 104.8(3) . . ?
C75 C74 C73 114.7(3) . . ?
O17 C74 H74 109.0 . . ?
C75 C74 H74 109.0 . . ?
C73 C74 H74 109.0 . . ?
O20 C75 C74 109.9(3) . . ?
O20 C75 H75A 109.7 . . ?
C74 C75 H75A 109.7 . . ?
O20 C75 H75B 109.7 . . ?
C74 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
O19 C76 C73 108.8(3) . . ?
O19 C76 C77 104.5(3) . . ?
C73 C76 C77 104.6(3) . . ?
O19 C76 H76 112.8 . . ?
C73 C76 H76 112.8 . . ?
C77 C76 H76 112.8 . . ?
O17 C77 O18 110.6(4) . . ?
O17 C77 C76 108.0(3) . . ?
O18 C77 C76 104.1(3) . . ?
O17 C77 H77 111.3 . . ?
O18 C77 H77 111.3 . . ?
C76 C77 H77 111.3 . . ?
O18 C78 O19 103.5(3) . . ?
O18 C78 C80 110.9(6) . . ?
O19 C78 C80 110.7(4) . . ?
O18 C78 C79 109.3(4) . . ?
O19 C78 C79 108.5(5) . . ?
C80 C78 C79 113.5(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 116.0(5) . . ?
C82 C81 Si4 121.8(5) . . ?
C86 C81 Si4 122.1(4) . . ?
C81 C82 C83 121.6(7) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 119.7(7) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 120.0(6) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.3(7) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 122.4(5) . . ?
C81 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C92 C87 C88 116.6(4) . . ?
C92 C87 Si4 120.0(4) . . ?
C88 C87 Si4 123.3(3) . . ?
C89 C88 C87 122.0(5) . . ?
C89 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
C90 C89 C88 120.0(5) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 119.7(5) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C90 C91 C92 119.6(6) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 122.0(6) . . ?
C87 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C95 C93 C94 109.5(4) . . ?
C95 C93 C96 107.9(5) . . ?
C94 C93 C96 109.3(5) . . ?
C95 C93 Si4 109.8(3) . . ?
C94 C93 Si4 112.0(3) . . ?
C96 C93 Si4 108.2(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O11 Si3 C61 105.88(17) . . ?
O11 Si3 C55 108.33(15) . . ?
C61 Si3 C55 112.41(18) . . ?
O11 Si3 C49 108.34(19) . . ?
C61 Si3 C49 111.22(19) . . ?
C55 Si3 C49 110.44(18) . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C21 O3 C22 109.6(3) . . ?

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
O1 Si1 C1 C2 -163.8(4) . . . . ?
C7 Si1 C1 C2 -45.1(5) . . . . ?
C13 Si1 C1 C2 79.3(5) . . . . ?
O1 Si1 C1 C6 18.9(4) . . . . ?
C7 Si1 C1 C6 137.6(4) . . . . ?
C13 Si1 C1 C6 -98.0(4) . . . . ?
C1 Si1 O1 C17 68.4(3) . . . . ?
C7 Si1 O1 C17 -54.0(3) . . . . ?
C13 Si1 O1 C17 -173.1(3) . . . . ?
C6 C1 C2 C3 -1.0(8) . . . . ?
Si1 C1 C2 C3 -178.4(5) . . . . ?
C6 C5 C4 C3 -1.2(11) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
Si1 C1 C6 C5 178.5(5) . . . . ?
C10 C9 C8 C7 -0.3(8) . . . . ?
C9 C8 C7 C12 1.1(7) . . . . ?
C9 C8 C7 Si1 -179.0(4) . . . . ?
O1 Si1 C7 C8 154.2(4) . . . . ?
C1 Si1 C7 C8 35.7(4) . . . . ?
C13 Si1 C7 C8 -88.5(4) . . . . ?
O1 Si1 C7 C12 -25.9(4) . . . . ?
C1 Si1 C7 C12 -144.4(3) . . . . ?
C13 Si1 C7 C12 91.3(4) . . . . ?
C39 Si2 O10 C32 -74.1(3) . . . . ?
C33 Si2 O10 C32 44.0(4) . . . . ?
C45 Si2 O10 C32 168.6(3) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C8 C7 C12 C11 -1.3(6) . . . . ?
Si1 C7 C12 C11 178.8(4) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
O1 Si1 C13 C15 54.1(4) . . . . ?
C1 Si1 C13 C15 170.8(3) . . . . ?
C7 Si1 C13 C15 -63.2(4) . . . . ?
O1 Si1 C13 C14 174.0(3) . . . . ?
C1 Si1 C13 C14 -69.4(3) . . . . ?
C7 Si1 C13 C14 56.7(3) . . . . ?
O1 Si1 C13 C16 -67.1(3) . . . . ?
C1 Si1 C13 C16 49.6(4) . . . . ?
C7 Si1 C13 C16 175.6(3) . . . . ?
C21 O2 C18 C17 -156.5(3) . . . . ?
C21 O2 C18 C19 -30.4(4) . . . . ?
O5 C19 C18 O2 -151.7(4) . . . . ?
C20 C19 C18 O2 27.3(3) . . . . ?
O5 C19 C18 C17 -29.1(5) . . . . ?
C20 C19 C18 C17 149.9(3) . . . . ?
Si1 O1 C17 C18 -175.3(3) . . . . ?
O2 C18 C17 O1 69.1(5) . . . . ?
C19 C18 C17 O1 -49.6(5) . . . . ?
C20 O4 C22 O3 26.3(4) . . . . ?
C20 O4 C22 C24 141.6(4) . . . . ?
C20 O4 C22 C23 -94.4(4) . . . . ?
C18 O2 C21 O3 135.8(3) . . . . ?
C18 O2 C21 C20 21.5(4) . . . . ?
C22 O4 C20 C25 -137.6(3) . . . . ?
C22 O4 C20 C21 -14.9(3) . . . . ?
C22 O4 C20 C19 96.8(3) . . . . ?
O3 C21 C20 O4 -2.2(3) . . . . ?
O2 C21 C20 O4 116.7(3) . . . . ?
O3 C21 C20 C25 117.3(3) . . . . ?
O2 C21 C20 C25 -123.8(3) . . . . ?
O3 C21 C20 C19 -122.1(3) . . . . ?
O2 C21 C20 C19 -3.2(4) . . . . ?
O5 C19 C20 O4 51.1(5) . . . . ?
C18 C19 C20 O4 -128.0(3) . . . . ?
O5 C19 C20 C25 -73.3(4) . . . . ?
C18 C19 C20 C25 107.7(3) . . . . ?
O5 C19 C20 C21 164.3(4) . . . . ?
C18 C19 C20 C21 -14.7(4) . . . . ?
C87 Si4 O20 C75 39.3(3) . . . . ?
C81 Si4 O20 C75 -79.5(3) . . . . ?
C93 Si4 O20 C75 162.4(3) . . . . ?
O4 C20 C25 O6 177.8(3) . . . . ?
C21 C20 C25 O6 60.5(4) . . . . ?
C19 C20 C25 O6 -54.9(4) . . . . ?
O4 C20 C25 C28 55.1(4) . . . . ?
C21 C20 C25 C28 -62.1(4) . . . . ?
C19 C20 C25 C28 -177.6(3) . . . . ?
O4 C20 C25 C26 -58.6(4) . . . . ?
C21 C20 C25 C26 -175.9(3) . . . . ?
C19 C20 C25 C26 68.6(4) . . . . ?
C29 O9 C28 C27 19.6(5) . . . . ?
C29 O9 C28 C25 131.5(4) . . . . ?
O6 C25 C28 O9 25.7(4) . . . . ?
C20 C25 C28 O9 143.3(3) . . . . ?
C26 C25 C28 O9 -96.9(3) . . . . ?
O6 C25 C28 C27 137.5(3) . . . . ?
C20 C25 C28 C27 -104.8(3) . . . . ?
C26 C25 C28 C27 14.9(4) . . . . ?
C26 O7 C27 O8 92.3(3) . . . . ?
C26 O7 C27 C28 -21.1(4) . . . . ?
C29 O8 C27 O7 -136.9(3) . . . . ?
C29 O8 C27 C28 -20.9(4) . . . . ?
O9 C28 C27 O7 118.0(3) . . . . ?
C25 C28 C27 O7 2.5(4) . . . . ?
O9 C28 C27 O8 0.5(4) . . . . ?
C25 C28 C27 O8 -115.0(3) . . . . ?
C27 O7 C26 C32 -93.0(3) . . . . ?
C27 O7 C26 C25 30.9(3) . . . . ?
O6 C25 C26 O7 -150.0(3) . . . . ?
C20 C25 C26 O7 91.0(3) . . . . ?
C28 C25 C26 O7 -27.2(3) . . . . ?
O6 C25 C26 C32 -28.4(4) . . . . ?
C20 C25 C26 C32 -147.4(3) . . . . ?
C28 C25 C26 C32 94.4(3) . . . . ?
C27 O8 C29 O9 32.9(5) . . . . ?
C27 O8 C29 C30 147.6(4) . . . . ?
C27 O8 C29 C31 -85.9(4) . . . . ?
C28 O9 C29 O8 -32.4(5) . . . . ?
C28 O9 C29 C30 -147.5(5) . . . . ?
C28 O9 C29 C31 85.6(5) . . . . ?
Si2 O10 C32 C26 -148.5(3) . . . . ?
O7 C26 C32 O10 -153.4(3) . . . . ?
C25 C26 C32 O10 88.2(4) . . . . ?
O10 Si2 C33 C38 -80.6(4) . . . . ?
C39 Si2 C33 C38 38.7(4) . . . . ?
C45 Si2 C33 C38 162.1(4) . . . . ?
O10 Si2 C33 C34 99.7(4) . . . . ?
C39 Si2 C33 C34 -141.0(4) . . . . ?
C45 Si2 C33 C34 -17.6(5) . . . . ?
C36 C35 C34 C33 1.9(9) . . . . ?
C38 C33 C34 C35 -1.2(8) . . . . ?
Si2 C33 C34 C35 178.5(4) . . . . ?
C34 C35 C36 C37 -0.8(11) . . . . ?
C35 C36 C37 C38 -1.0(11) . . . . ?
C34 C33 C38 C37 -0.7(8) . . . . ?
Si2 C33 C38 C37 179.6(4) . . . . ?
C36 C37 C38 C33 1.7(9) . . . . ?
O10 Si2 C39 C44 -8.4(5) . . . . ?
C33 Si2 C39 C44 -129.8(4) . . . . ?
C45 Si2 C39 C44 103.9(5) . . . . ?
O10 Si2 C39 C40 174.1(4) . . . . ?
C33 Si2 C39 C40 52.7(5) . . . . ?
C45 Si2 C39 C40 -73.6(5) . . . . ?
C44 C39 C40 C41 -1.9(8) . . . . ?
Si2 C39 C40 C41 175.7(5) . . . . ?
C39 C40 C41 C42 0.9(11) . . . . ?
C40 C41 C42 C43 0.3(14) . . . . ?
C41 C42 C43 C44 -0.5(14) . . . . ?
C42 C43 C44 C39 -0.5(12) . . . . ?
C40 C39 C44 C43 1.7(9) . . . . ?
Si2 C39 C44 C43 -175.9(6) . . . . ?
O10 Si2 C45 C48 -50.4(4) . . . . ?
C39 Si2 C45 C48 -166.6(4) . . . . ?
C33 Si2 C45 C48 72.0(4) . . . . ?
O10 Si2 C45 C46 67.6(4) . . . . ?
C39 Si2 C45 C46 -48.6(4) . . . . ?
C33 Si2 C45 C46 -169.9(4) . . . . ?
O10 Si2 C45 C47 -173.6(4) . . . . ?
C39 Si2 C45 C47 70.2(5) . . . . ?
C33 Si2 C45 C47 -51.2(5) . . . . ?
C54 C49 C50 C51 -2.2(8) . . . . ?
Si3 C49 C50 C51 179.3(5) . . . . ?
C49 C50 C51 C52 0.9(11) . . . . ?
C50 C51 C52 C53 0.4(14) . . . . ?
C51 C52 C53 C54 -0.4(14) . . . . ?
C50 C49 C54 C53 2.2(8) . . . . ?
Si3 C49 C54 C53 -179.2(5) . . . . ?
C52 C53 C54 C49 -1.0(11) . . . . ?
C60 C55 C56 C57 0.2(6) . . . . ?
Si3 C55 C56 C57 178.0(3) . . . . ?
C55 C56 C57 C58 0.1(7) . . . . ?
C56 C57 C58 C59 -0.7(7) . . . . ?
C57 C58 C59 C60 0.9(7) . . . . ?
C58 C59 C60 C55 -0.6(7) . . . . ?
C56 C55 C60 C59 0.1(6) . . . . ?
Si3 C55 C60 C59 -177.6(4) . . . . ?
Si3 O11 C65 C66 169.6(3) . . . . ?
C69 O12 C66 C65 -158.7(3) . . . . ?
C69 O12 C66 C67 -32.0(4) . . . . ?
O11 C65 C66 O12 69.1(5) . . . . ?
O11 C65 C66 C67 -49.7(5) . . . . ?
O12 C66 C67 O15 -150.9(4) . . . . ?
C65 C66 C67 O15 -28.3(6) . . . . ?
O12 C66 C67 C68 27.5(3) . . . . ?
C65 C66 C67 C68 150.1(3) . . . . ?
C70 O14 C68 C73 -136.6(3) . . . . ?
C70 O14 C68 C67 97.7(4) . . . . ?
C70 O14 C68 C69 -13.5(4) . . . . ?
O15 C67 C68 O14 52.0(5) . . . . ?
C66 C67 C68 O14 -126.5(3) . . . . ?
O15 C67 C68 C73 -72.7(4) . . . . ?
C66 C67 C68 C73 108.9(3) . . . . ?
O15 C67 C68 C69 164.8(4) . . . . ?
C66 C67 C68 C69 -13.6(3) . . . . ?
C70 O13 C69 O12 -95.2(4) . . . . ?
C70 O13 C69 C68 21.0(4) . . . . ?
C66 O12 C69 O13 138.0(3) . . . . ?
C66 O12 C69 C68 23.7(4) . . . . ?
O14 C68 C69 O13 -4.5(4) . . . . ?
C73 C68 C69 O13 115.5(3) . . . . ?
C67 C68 C69 O13 -123.9(3) . . . . ?
O14 C68 C69 O12 114.2(3) . . . . ?
C73 C68 C69 O12 -125.8(3) . . . . ?
C67 C68 C69 O12 -5.2(4) . . . . ?
C69 O13 C70 O14 -29.5(4) . . . . ?
C69 O13 C70 C72 -145.3(4) . . . . ?
C69 O13 C70 C71 89.0(4) . . . . ?
C68 O14 C70 O13 26.2(4) . . . . ?
C68 O14 C70 C72 141.9(4) . . . . ?
C68 O14 C70 C71 -93.9(4) . . . . ?
O14 C68 C73 O16 179.3(3) . . . . ?
C67 C68 C73 O16 -53.4(3) . . . . ?
C69 C68 C73 O16 61.8(4) . . . . ?
O14 C68 C73 C76 58.0(4) . . . . ?
C67 C68 C73 C76 -174.7(3) . . . . ?
C69 C68 C73 C76 -59.5(4) . . . . ?
O14 C68 C73 C74 -56.7(4) . . . . ?
C67 C68 C73 C74 70.5(4) . . . . ?
C69 C68 C73 C74 -174.2(3) . . . . ?
C77 O17 C74 C75 -93.8(3) . . . . ?
C77 O17 C74 C73 30.1(4) . . . . ?
O16 C73 C74 O17 -151.5(3) . . . . ?
C76 C73 C74 O17 -30.0(3) . . . . ?
C68 C73 C74 O17 89.6(3) . . . . ?
O16 C73 C74 C75 -30.6(4) . . . . ?
C76 C73 C74 C75 90.9(4) . . . . ?
C68 C73 C74 C75 -149.5(3) . . . . ?
Si4 O20 C75 C74 -147.2(3) . . . . ?
O17 C74 C75 O20 -153.4(3) . . . . ?
C73 C74 C75 O20 88.6(4) . . . . ?
C78 O19 C76 C73 135.6(4) . . . . ?
C78 O19 C76 C77 24.3(5) . . . . ?
O16 C73 C76 O19 30.7(4) . . . . ?
C68 C73 C76 O19 147.2(3) . . . . ?
C74 C73 C76 O19 -91.6(3) . . . . ?
O16 C73 C76 C77 141.9(3) . . . . ?
C68 C73 C76 C77 -101.6(3) . . . . ?
C74 C73 C76 C77 19.7(4) . . . . ?
C74 O17 C77 O18 96.1(4) . . . . ?
C74 O17 C77 C76 -17.3(4) . . . . ?
C78 O18 C77 O17 -130.0(4) . . . . ?
C78 O18 C77 C76 -14.2(5) . . . . ?
O19 C76 C77 O17 111.4(4) . . . . ?
C73 C76 C77 O17 -2.9(4) . . . . ?
O19 C76 C77 O18 -6.2(5) . . . . ?
C73 C76 C77 O18 -120.6(4) . . . . ?
C77 O18 C78 O19 29.1(6) . . . . ?
C77 O18 C78 C80 -89.7(5) . . . . ?
C77 O18 C78 C79 144.5(5) . . . . ?
C76 O19 C78 O18 -33.0(5) . . . . ?
C76 O19 C78 C80 85.8(6) . . . . ?
C76 O19 C78 C79 -149.0(4) . . . . ?
O20 Si4 C81 C82 -170.5(6) . . . . ?
C87 Si4 C81 C82 68.8(6) . . . . ?
C93 Si4 C81 C82 -57.0(6) . . . . ?
O20 Si4 C81 C86 5.1(5) . . . . ?
C87 Si4 C81 C86 -115.5(4) . . . . ?
C93 Si4 C81 C86 118.6(4) . . . . ?
C86 C81 C82 C83 -1.9(12) . . . . ?
Si4 C81 C82 C83 174.0(7) . . . . ?
C81 C82 C83 C84 2.1(15) . . . . ?
C82 C83 C84 C85 -1.0(15) . . . . ?
C83 C84 C85 C86 -0.2(12) . . . . ?
C82 C81 C86 C85 0.6(8) . . . . ?
Si4 C81 C86 C85 -175.3(4) . . . . ?
C84 C85 C86 C81 0.4(9) . . . . ?
O20 Si4 C87 C92 -99.2(5) . . . . ?
C81 Si4 C87 C92 19.7(5) . . . . ?
C93 Si4 C87 C92 143.8(5) . . . . ?
O20 Si4 C87 C88 80.0(4) . . . . ?
C81 Si4 C87 C88 -161.1(4) . . . . ?
C93 Si4 C87 C88 -37.0(5) . . . . ?
C92 C87 C88 C89 -0.6(7) . . . . ?
Si4 C87 C88 C89 -179.8(4) . . . . ?
C87 C88 C89 C90 1.2(8) . . . . ?
C88 C89 C90 C91 0.3(11) . . . . ?
C89 C90 C91 C92 -2.4(14) . . . . ?
C88 C87 C92 C91 -1.5(10) . . . . ?
Si4 C87 C92 C91 177.7(7) . . . . ?
C90 C91 C92 C87 3.0(14) . . . . ?
C65 O11 Si3 C61 -164.2(4) . . . . ?
C65 O11 Si3 C55 -43.5(4) . . . . ?
C65 O11 Si3 C49 76.4(4) . . . . ?
C62 C61 Si3 O11 -65.2(3) . . . . ?
C64 C61 Si3 O11 55.8(4) . . . . ?
C63 C61 Si3 O11 176.0(3) . . . . ?
C62 C61 Si3 C55 176.7(3) . . . . ?
C64 C61 Si3 C55 -62.3(4) . . . . ?
C63 C61 Si3 C55 57.9(4) . . . . ?
C62 C61 Si3 C49 52.2(4) . . . . ?
C64 C61 Si3 C49 173.2(4) . . . . ?
C63 C61 Si3 C49 -66.5(4) . . . . ?
C60 C55 Si3 O11 141.5(3) . . . . ?
C56 C55 Si3 O11 -36.2(4) . . . . ?
C60 C55 Si3 C61 -101.9(4) . . . . ?
C56 C55 Si3 C61 80.5(3) . . . . ?
C60 C55 Si3 C49 23.0(4) . . . . ?
C56 C55 Si3 C49 -154.7(3) . . . . ?
C50 C49 Si3 O11 -175.5(4) . . . . ?
C54 C49 Si3 O11 6.1(4) . . . . ?
C50 C49 Si3 C61 68.6(5) . . . . ?
C54 C49 Si3 C61 -109.9(4) . . . . ?
C50 C49 Si3 C55 -57.0(5) . . . . ?
C54 C49 Si3 C55 124.6(4) . . . . ?
C5 C4 C3 C2 1.1(11) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
O2 C21 O3 C22 -97.1(4) . . . . ?
C20 C21 O3 C22 18.9(4) . . . . ?
O4 C22 O3 C21 -28.2(4) . . . . ?
C24 C22 O3 C21 -143.6(3) . . . . ?
C23 C22 O3 C21 90.7(4) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_mo_d8v18964_0m
_database_code_depnum_ccdc_archive 'CCDC 1892035'
loop_
_audit_author_name
_audit_author_address
'Yachen Zhao'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H44 O12 Si'
_chemical_formula_weight         588.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.5482(16)
_cell_length_b                   9.8574(19)
_cell_length_c                   10.674(2)
_cell_angle_alpha                82.650(6)
_cell_angle_beta                 67.265(5)
_cell_angle_gamma                68.386(6)
_cell_volume                     771.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5717
_cell_measurement_theta_min      5.513
_cell_measurement_theta_max      49.145

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12713
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             5368
_reflns_number_gt                3985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.950

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1397P)²+0.7346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.028(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1560 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.12(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5368
_refine_ls_number_parameters     373
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.6687(4) 0.7157(3) 0.4490(3) 0.0580(8) Uani 1 1 d . . . . .
O1 O 0.6246(9) 0.4015(8) 0.7573(6) 0.0561(17) Uani 1 1 d . . . . .
O2 O 0.3930(9) 0.6116(7) 0.8064(6) 0.0483(15) Uani 1 1 d . . . . .
O3 O 0.3980(8) 0.3284(6) 0.6472(6) 0.0475(15) Uani 1 1 d . . . . .
O4 O 0.1352(8) 0.4800(7) 0.7992(7) 0.0510(17) Uani 1 1 d . . . . .
O5 O -0.0805(10) 0.8169(7) 0.8645(7) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.0272(13) 0.9968(9) 0.8667(8) 0.075(2) Uani 1 1 d . . . . .
O7 O 0.7062(8) 0.4106(8) 0.4515(6) 0.0558(18) Uani 1 1 d . . . . .
O8 O 0.4916(10) 0.5527(7) 0.2748(6) 0.0530(17) Uani 1 1 d . . . . .
O9 O 0.6571(13) 0.3274(10) 0.1914(7) 0.097(4) Uani 1 1 d . . . . .
O10 O 0.9861(13) 0.0757(11) 0.2666(13) 0.103(4) Uani 1 1 d . . . . .
O11 O 1.1401(14) 0.0747(12) 0.3952(12) 0.101(3) Uani 1 1 d . . . . .
O12 O 0.5074(8) 0.6415(7) 0.4930(5) 0.0423(14) Uani 1 1 d . . . . .
C1 C 0.4937(12) 0.4842(10) 0.7385(8) 0.0403(19) Uani 1 1 d . . . . .
C2 C 0.2354(12) 0.6845(10) 0.7694(8) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.2584 0.7628 0.7031 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2175(11) 0.5698(9) 0.7004(9) 0.0397(19) Uani 1 1 d . . . . .
H3 H 0.1581 0.6103 0.6327 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4106(11) 0.4671(9) 0.6386(8) 0.0373(18) Uani 1 1 d . . . . .
C5 C 0.2243(13) 0.3336(10) 0.7487(10) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.2492(16) 0.2366(13) 0.8644(12) 0.065(3) Uani 1 1 d . . . . .
H6A H 0.3167 0.2672 0.9045 0.098 Uiso 1 1 calc R U . . .
H6B H 0.3166 0.1355 0.8311 0.098 Uiso 1 1 calc R U . . .
H6C H 0.1305 0.2434 0.9333 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1201(17) 0.2944(12) 0.6812(14) 0.068(3) Uani 1 1 d . . . . .
H7A H 0.0074 0.2879 0.7503 0.102 Uiso 1 1 calc R U . . .
H7B H 0.1935 0.2001 0.6336 0.102 Uiso 1 1 calc R U . . .
H7C H 0.0919 0.3697 0.6159 0.102 Uiso 1 1 calc R U . . .
C8 C 0.0756(13) 0.7545(10) 0.8986(10) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.0597 0.6817 0.9725 0.059 Uiso 1 1 calc R U . . .
C9 C 0.093(2) 0.8843(13) 0.9449(11) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.0208 0.9054 1.0428 0.086 Uiso 1 1 calc R U . . .
H9B H 0.2212 0.8678 0.9281 0.086 Uiso 1 1 calc R U . . .
C10 C -0.1238(18) 0.9753(12) 0.8569(11) 0.071(3) Uani 1 1 d . . . . .
C11 C -0.131(2) 1.0204(17) 0.7176(15) 0.096(5) Uani 1 1 d . . . . .
H11A H -0.0155 0.9672 0.6476 0.144 Uiso 1 1 calc R U . . .
H11B H -0.1551 1.1256 0.7073 0.144 Uiso 1 1 calc R U . . .
H11C H -0.2285 0.9977 0.7078 0.144 Uiso 1 1 calc R U . . .
C12 C -0.297(2) 1.0459(16) 0.9690(18) 0.109(6) Uani 1 1 d . . . . .
H12A H -0.3881 1.0076 0.9698 0.164 Uiso 1 1 calc R U . . .
H12B H -0.3384 1.1516 0.9556 0.164 Uiso 1 1 calc R U . . .
H12C H -0.2793 1.0254 1.0558 0.164 Uiso 1 1 calc R U . . .
C13 C 0.5189(11) 0.4984(9) 0.4931(8) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.7327(15) 0.2798(12) 0.3999(10) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.7148 0.2089 0.4753 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5873(17) 0.3084(13) 0.3339(11) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.5273 0.2336 0.3596 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4525(14) 0.4643(9) 0.3897(9) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.3229 0.4711 0.4294 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5563(16) 0.4640(12) 0.1550(10) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.669(2) 0.524(2) 0.0386(13) 0.097(5) Uani 1 1 d . . . . .
H18A H 0.5954 0.6221 0.0207 0.146 Uiso 1 1 calc R U . . .
H18B H 0.7168 0.4609 -0.0413 0.146 Uiso 1 1 calc R U . . .
H18C H 0.7689 0.5298 0.0583 0.146 Uiso 1 1 calc R U . . .
C19 C 0.394(2) 0.4558(14) 0.1347(12) 0.076(3) Uani 1 1 d . . . . .
H19A H 0.3209 0.4188 0.2172 0.113 Uiso 1 1 calc R U . . .
H19B H 0.4357 0.3899 0.0580 0.113 Uiso 1 1 calc R U . . .
H19C H 0.3211 0.5533 0.1159 0.113 Uiso 1 1 calc R U . . .
C20 C 0.9338(15) 0.2274(14) 0.3027(12) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.9542 0.2896 0.2204 0.081 Uiso 1 1 calc R U . . .
C21 C 1.0601(19) 0.2172(15) 0.3760(17) 0.084(4) Uani 1 1 d . . . . .
H21A H 1.1522 0.2607 0.3203 0.101 Uiso 1 1 calc R U . . .
H21B H 0.9903 0.2702 0.4643 0.101 Uiso 1 1 calc R U . . .
C22 C 1.1383(14) 0.0006(14) 0.2936(11) 0.066(3) Uani 1 1 d . . . . .
C23 C 1.304(2) -0.035(3) 0.171(2) 0.154(10) Uani 1 1 d . . . . .
H23A H 1.2998 -0.1015 0.1117 0.231 Uiso 1 1 calc R U . . .
H23B H 1.4098 -0.0829 0.1964 0.231 Uiso 1 1 calc R U . . .
H23C H 1.3128 0.0544 0.1218 0.231 Uiso 1 1 calc R U . . .
C24 C 1.124(3) -0.146(2) 0.356(3) 0.144(8) Uani 1 1 d . . . . .
H24A H 1.0021 -0.1304 0.4234 0.216 Uiso 1 1 calc R U . . .
H24B H 1.2130 -0.1902 0.3992 0.216 Uiso 1 1 calc R U . . .
H24C H 1.1482 -0.2124 0.2837 0.216 Uiso 1 1 calc R U . . .
C25 C 0.8071(18) 0.6942(18) 0.2647(13) 0.087(4) Uani 1 1 d . . . . .
H25A H 0.8719 0.5902 0.2411 0.130 Uiso 1 1 calc R U . . .
H25B H 0.8945 0.7440 0.2426 0.130 Uiso 1 1 calc R U . . .
H25C H 0.7280 0.7369 0.2128 0.130 Uiso 1 1 calc R U . . .
C26 C 0.816(2) 0.6421(19) 0.5479(16) 0.091(5) Uani 1 1 d . . . . .
H26A H 0.7496 0.6800 0.6414 0.136 Uiso 1 1 calc R U . . .
H26B H 0.9227 0.6718 0.5067 0.136 Uiso 1 1 calc R U . . .
H26C H 0.8552 0.5354 0.5481 0.136 Uiso 1 1 calc R U . . .
C27 C 0.536(2) 0.9094(17) 0.4938(19) 0.101(5) Uani 1 1 d . . . . .
H27A H 0.4471 0.9452 0.4495 0.151 Uiso 1 1 calc R U . . .
H27B H 0.6170 0.9659 0.4632 0.151 Uiso 1 1 calc R U . . .
H27C H 0.4727 0.9204 0.5925 0.151 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O12 1.677(6) . ?
Si1 C27 1.839(16) . ?
Si1 C26 1.842(12) . ?
Si1 C25 1.854(12) . ?
O1 C1 1.190(11) . ?
O2 C1 1.340(11) . ?
O2 C2 1.454(11) . ?
O3 C4 1.399(11) . ?
O3 C5 1.448(11) . ?
O4 C5 1.423(11) . ?
O4 C3 1.428(11) . ?
O5 C8 1.416(13) . ?
O5 C10 1.466(13) . ?
O6 C9 1.382(15) . ?
O6 C10 1.425(17) . ?
O7 C14 1.374(14) . ?
O7 C13 1.428(10) . ?
O8 C16 1.414(12) . ?
O8 C17 1.446(11) . ?
O9 C17 1.406(13) . ?
O9 C15 1.419(14) . ?
O10 C22 1.360(13) . ?
O10 C20 1.451(16) . ?
O11 C21 1.345(16) . ?
O11 C22 1.391(16) . ?
O12 C13 1.377(11) . ?
C1 C4 1.546(12) . ?
C2 C3 1.507(12) . ?
C2 C8 1.528(11) . ?
C2 H2 1.0000 . ?
C3 C4 1.511(12) . ?
C3 H3 1.0000 . ?
C4 C13 1.530(11) . ?
C5 C6 1.495(14) . ?
C5 C7 1.511(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.505(15) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.481(19) . ?
C10 C11 1.516(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.541(12) . ?
C14 C20 1.550(16) . ?
C14 C15 1.577(16) . ?
C14 H14 1.0000 . ?
C15 C16 1.563(13) . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?
C17 C18 1.46(2) . ?
C17 C19 1.513(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.529(17) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.47(2) . ?
C22 C24 1.54(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Si1 C27 102.4(6) . . ?
O12 Si1 C26 112.1(5) . . ?
C27 Si1 C26 109.6(8) . . ?
O12 Si1 C25 112.2(5) . . ?
C27 Si1 C25 110.3(8) . . ?
C26 Si1 C25 110.0(7) . . ?
C1 O2 C2 110.5(6) . . ?
C4 O3 C5 108.7(6) . . ?
C5 O4 C3 107.8(6) . . ?
C8 O5 C10 108.2(8) . . ?
C9 O6 C10 106.1(9) . . ?
C14 O7 C13 109.2(8) . . ?
C16 O8 C17 107.9(7) . . ?
C17 O9 C15 110.9(7) . . ?
C22 O10 C20 107.0(9) . . ?
C21 O11 C22 105.7(10) . . ?
C13 O12 Si1 131.2(5) . . ?
O1 C1 O2 122.7(8) . . ?
O1 C1 C4 128.1(8) . . ?
O2 C1 C4 109.2(7) . . ?
O2 C2 C3 105.9(7) . . ?
O2 C2 C8 107.6(7) . . ?
C3 C2 C8 116.1(7) . . ?
O2 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C8 C2 H2 109.0 . . ?
O4 C3 C2 110.2(7) . . ?
O4 C3 C4 101.9(7) . . ?
C2 C3 C4 102.9(7) . . ?
O4 C3 H3 113.6 . . ?
C2 C3 H3 113.6 . . ?
C4 C3 H3 113.6 . . ?
O3 C4 C3 104.9(6) . . ?
O3 C4 C13 111.1(7) . . ?
C3 C4 C13 116.5(7) . . ?
O3 C4 C1 111.1(7) . . ?
C3 C4 C1 101.9(7) . . ?
C13 C4 C1 110.9(7) . . ?
O4 C5 O3 105.8(6) . . ?
O4 C5 C6 107.9(8) . . ?
O3 C5 C6 110.4(8) . . ?
O4 C5 C7 110.9(8) . . ?
O3 C5 C7 108.6(9) . . ?
C6 C5 C7 113.0(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 103.2(9) . . ?
O5 C8 C2 107.6(8) . . ?
C9 C8 C2 111.5(8) . . ?
O5 C8 H8 111.4 . . ?
C9 C8 H8 111.4 . . ?
C2 C8 H8 111.4 . . ?
O6 C9 C8 103.7(10) . . ?
O6 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
O6 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
O6 C10 O5 104.4(9) . . ?
O6 C10 C12 113.6(12) . . ?
O5 C10 C12 108.8(11) . . ?
O6 C10 C11 109.4(11) . . ?
O5 C10 C11 107.2(10) . . ?
C12 C10 C11 113.0(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O12 C13 O7 107.1(7) . . ?
O12 C13 C4 106.4(6) . . ?
O7 C13 C4 112.2(7) . . ?
O12 C13 C16 113.8(7) . . ?
O7 C13 C16 105.5(7) . . ?
C4 C13 C16 111.8(7) . . ?
O7 C14 C20 104.1(10) . . ?
O7 C14 C15 107.6(8) . . ?
C20 C14 C15 116.7(9) . . ?
O7 C14 H14 109.4 . . ?
C20 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
O9 C15 C16 103.5(9) . . ?
O9 C15 C14 112.5(11) . . ?
C16 C15 C14 102.5(8) . . ?
O9 C15 H15 112.5 . . ?
C16 C15 H15 112.5 . . ?
C14 C15 H15 112.5 . . ?
O8 C16 C13 108.8(8) . . ?
O8 C16 C15 102.9(8) . . ?
C13 C16 C15 103.9(8) . . ?
O8 C16 H16 113.4 . . ?
C13 C16 H16 113.4 . . ?
C15 C16 H16 113.4 . . ?
O9 C17 O8 102.4(7) . . ?
O9 C17 C18 112.0(11) . . ?
O8 C17 C18 109.8(11) . . ?
O9 C17 C19 110.8(11) . . ?
O8 C17 C19 108.3(9) . . ?
C18 C17 C19 112.9(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 C21 101.7(9) . . ?
O10 C20 C14 108.0(10) . . ?
C21 C20 C14 111.7(11) . . ?
O10 C20 H20 111.7 . . ?
C21 C20 H20 111.7 . . ?
C14 C20 H20 111.7 . . ?
O11 C21 C20 107.1(11) . . ?
O11 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
O11 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
O10 C22 O11 108.8(10) . . ?
O10 C22 C23 112.9(12) . . ?
O11 C22 C23 115.0(14) . . ?
O10 C22 C24 108.0(14) . . ?
O11 C22 C24 105.4(13) . . ?
C23 C22 C24 106.1(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C27 Si1 O12 C13 -175.2(8) . . . . ?
C26 Si1 O12 C13 -57.8(9) . . . . ?
C25 Si1 O12 C13 66.6(9) . . . . ?
C2 O2 C1 O1 -175.9(8) . . . . ?
C2 O2 C1 C4 3.7(9) . . . . ?
C1 O2 C2 C3 16.0(9) . . . . ?
C1 O2 C2 C8 140.9(7) . . . . ?
C5 O4 C3 C2 -140.5(8) . . . . ?
C5 O4 C3 C4 -31.8(9) . . . . ?
O2 C2 C3 O4 79.3(8) . . . . ?
C8 C2 C3 O4 -40.0(11) . . . . ?
O2 C2 C3 C4 -28.8(8) . . . . ?
C8 C2 C3 C4 -148.1(8) . . . . ?
C5 O3 C4 C3 -19.5(9) . . . . ?
C5 O3 C4 C13 -146.1(7) . . . . ?
C5 O3 C4 C1 89.9(8) . . . . ?
O4 C3 C4 O3 31.2(8) . . . . ?
C2 C3 C4 O3 145.4(7) . . . . ?
O4 C3 C4 C13 154.5(7) . . . . ?
C2 C3 C4 C13 -91.3(8) . . . . ?
O4 C3 C4 C1 -84.7(7) . . . . ?
C2 C3 C4 C1 29.5(8) . . . . ?
O1 C1 C4 O3 46.7(12) . . . . ?
O2 C1 C4 O3 -132.9(7) . . . . ?
O1 C1 C4 C3 158.0(9) . . . . ?
O2 C1 C4 C3 -21.6(9) . . . . ?
O1 C1 C4 C13 -77.3(11) . . . . ?
O2 C1 C4 C13 103.1(8) . . . . ?
C3 O4 C5 O3 20.8(9) . . . . ?
C3 O4 C5 C6 139.0(8) . . . . ?
C3 O4 C5 C7 -96.8(9) . . . . ?
C4 O3 C5 O4 0.1(9) . . . . ?
C4 O3 C5 C6 -116.3(9) . . . . ?
C4 O3 C5 C7 119.2(8) . . . . ?
C10 O5 C8 C9 13.8(9) . . . . ?
C10 O5 C8 C2 -104.1(8) . . . . ?
O2 C2 C8 O5 -176.0(7) . . . . ?
C3 C2 C8 O5 -57.6(10) . . . . ?
O2 C2 C8 C9 71.5(11) . . . . ?
C3 C2 C8 C9 -170.0(9) . . . . ?
C10 O6 C9 C8 38.8(11) . . . . ?
O5 C8 C9 O6 -32.3(11) . . . . ?
C2 C8 C9 O6 82.9(11) . . . . ?
C9 O6 C10 O5 -30.1(10) . . . . ?
C9 O6 C10 C12 88.2(12) . . . . ?
C9 O6 C10 C11 -144.5(10) . . . . ?
C8 O5 C10 O6 8.7(10) . . . . ?
C8 O5 C10 C12 -112.9(12) . . . . ?
C8 O5 C10 C11 124.7(11) . . . . ?
Si1 O12 C13 O7 2.5(9) . . . . ?
Si1 O12 C13 C4 122.7(6) . . . . ?
Si1 O12 C13 C16 -113.7(7) . . . . ?
C14 O7 C13 O12 -156.9(7) . . . . ?
C14 O7 C13 C4 86.7(8) . . . . ?
C14 O7 C13 C16 -35.3(9) . . . . ?
O3 C4 C13 O12 174.0(6) . . . . ?
C3 C4 C13 O12 54.0(9) . . . . ?
C1 C4 C13 O12 -62.0(8) . . . . ?
O3 C4 C13 O7 -69.2(9) . . . . ?
C3 C4 C13 O7 170.8(7) . . . . ?
C1 C4 C13 O7 54.8(10) . . . . ?
O3 C4 C13 C16 49.2(9) . . . . ?
C3 C4 C13 C16 -70.8(9) . . . . ?
C1 C4 C13 C16 173.2(7) . . . . ?
C13 O7 C14 C20 155.1(8) . . . . ?
C13 O7 C14 C15 30.6(10) . . . . ?
C17 O9 C15 C16 -11.7(14) . . . . ?
C17 O9 C15 C14 -121.6(11) . . . . ?
O7 C14 C15 O9 97.2(10) . . . . ?
C20 C14 C15 O9 -19.2(14) . . . . ?
O7 C14 C15 C16 -13.3(12) . . . . ?
C20 C14 C15 C16 -129.7(11) . . . . ?
C17 O8 C16 C13 138.8(8) . . . . ?
C17 O8 C16 C15 29.0(11) . . . . ?
O12 C13 C16 O8 32.7(9) . . . . ?
O7 C13 C16 O8 -84.5(8) . . . . ?
C4 C13 C16 O8 153.2(7) . . . . ?
O12 C13 C16 C15 141.8(8) . . . . ?
O7 C13 C16 C15 24.6(10) . . . . ?
C4 C13 C16 C15 -97.7(9) . . . . ?
O9 C15 C16 O8 -10.8(12) . . . . ?
C14 C15 C16 O8 106.3(9) . . . . ?
O9 C15 C16 C13 -124.2(10) . . . . ?
C14 C15 C16 C13 -7.1(11) . . . . ?
C15 O9 C17 O8 29.1(14) . . . . ?
C15 O9 C17 C18 146.7(11) . . . . ?
C15 O9 C17 C19 -86.2(12) . . . . ?
C16 O8 C17 O9 -36.4(12) . . . . ?
C16 O8 C17 C18 -155.6(10) . . . . ?
C16 O8 C17 C19 80.7(10) . . . . ?
C22 O10 C20 C21 -9.6(14) . . . . ?
C22 O10 C20 C14 -127.3(11) . . . . ?
O7 C14 C20 O10 167.4(8) . . . . ?
C15 C14 C20 O10 -74.3(13) . . . . ?
O7 C14 C20 C21 56.3(12) . . . . ?
C15 C14 C20 C21 174.7(11) . . . . ?
C22 O11 C21 C20 25.5(15) . . . . ?
O10 C20 C21 O11 -10.1(15) . . . . ?
C14 C20 C21 O11 104.9(13) . . . . ?
C20 O10 C22 O11 26.1(15) . . . . ?
C20 O10 C22 C23 -102.8(17) . . . . ?
C20 O10 C22 C24 140.1(13) . . . . ?
C21 O11 C22 O10 -33.1(15) . . . . ?
C21 O11 C22 C23 94.7(16) . . . . ?
C21 O11 C22 C24 -148.8(14) . . . . ?

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
C11 H11B O1 0.98 2.66 3.549(17) 151.7 1_465
C11 H11B O1 0.98 2.66 3.549(17) 151.7 1_465
C11 H11B O1 0.98 2.66 3.549(17) 151.7 1_465

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_d8v18699_0m
_database_code_depnum_ccdc_archive 'CCDC 1892033'
loop_
_audit_author_name
_audit_author_address
'Yachen Zhao'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 O10'
_chemical_formula_weight         400.37

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'

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

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

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

_cell_length_a                   11.2418(3)
_cell_length_b                   6.7238(2)
_cell_length_c                   12.8125(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.4730(10)
_cell_angle_gamma                90
_cell_volume                     945.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      13.167
_cell_measurement_theta_max      140.229

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22551
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         8.886
_diffrn_reflns_theta_max         66.986
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             3246
_reflns_number_gt                3206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.947

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.0907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1431 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3246
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41423(14) 0.7900(2) 0.79619(11) 0.0490(4) Uani 1 1 d . . . . .
O2 O 0.52664(13) 0.6428(2) 0.56923(10) 0.0427(3) Uani 1 1 d . . . . .
O3 O 0.70158(14) 0.6605(2) 0.69741(12) 0.0523(4) Uani 1 1 d . . . . .
O4 O 0.64429(11) 0.2917(2) 0.78079(10) 0.0423(3) Uani 1 1 d . . . . .
O5 O 0.48575(11) 0.4053(2) 0.84807(9) 0.0403(3) Uani 1 1 d . . . . .
O6 O 0.34785(13) 0.1579(2) 0.68963(12) 0.0475(4) Uani 1 1 d . . . . .
H6 H 0.3451 0.1127 0.7485 0.071 Uiso 1 1 calc R U . . .
O7 O 0.25631(13) 0.6302(2) 0.56739(11) 0.0503(4) Uani 1 1 d . . . . .
O8 O 0.07555(14) 0.4702(3) 0.53117(14) 0.0662(5) Uani 1 1 d . . . . .
O9 O 0.04068(17) 0.5509(4) 0.73774(19) 0.0835(7) Uani 1 1 d . . . . .
O10 O 0.15253(14) 0.2683(3) 0.75557(13) 0.0579(4) Uani 1 1 d . . . . .
C1 C 0.45164(17) 0.6918(3) 0.73163(14) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.5081(2) 0.7886(3) 0.64621(15) 0.0445(5) Uani 1 1 d . . . . .
H2 H 0.4605 0.9025 0.6125 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6385(2) 0.8448(3) 0.69606(19) 0.0528(5) Uani 1 1 d . . . . .
H3A H 0.6693 0.9431 0.6531 0.063 Uiso 1 1 calc R U . . .
H3B H 0.6455 0.8965 0.7678 0.063 Uiso 1 1 calc R U . . .
C4 C 0.62217(18) 0.5273(3) 0.63059(15) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.6661 0.4579 0.5832 0.048 Uiso 1 1 calc R U . . .
C5 C 0.56221(16) 0.3758(3) 0.69212(13) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.5290 0.2679 0.6430 0.041 Uiso 1 1 calc R U . . .
C6 C 0.45677(15) 0.4635(3) 0.73894(13) 0.0327(4) Uani 1 1 d . . . . .
C7 C 0.60896(17) 0.3412(3) 0.87865(14) 0.0395(4) Uani 1 1 d . . . . .
C8 C 0.6879(2) 0.5060(5) 0.9370(2) 0.0645(7) Uani 1 1 d . . . . .
H8A H 0.6829 0.6202 0.8913 0.097 Uiso 1 1 calc R U . . .
H8B H 0.7709 0.4614 0.9564 0.097 Uiso 1 1 calc R U . . .
H8C H 0.6601 0.5409 1.0003 0.097 Uiso 1 1 calc R U . . .
C9 C 0.6126(2) 0.1557(4) 0.94460(17) 0.0554(6) Uani 1 1 d . . . . .
H9A H 0.5921 0.1879 1.0116 0.083 Uiso 1 1 calc R U . . .
H9B H 0.6929 0.0996 0.9575 0.083 Uiso 1 1 calc R U . . .
H9C H 0.5550 0.0612 0.9069 0.083 Uiso 1 1 calc R U . . .
C10 C 0.33056(16) 0.3645(3) 0.68971(14) 0.0356(4) Uani 1 1 d . . . . .
C11 C 0.28571(17) 0.4223(3) 0.57222(14) 0.0419(4) Uani 1 1 d . . . . .
H11 H 0.3483 0.3940 0.5316 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1647(2) 0.3258(4) 0.51885(18) 0.0552(6) Uani 1 1 d . . . . .
H12A H 0.1617 0.2995 0.4439 0.066 Uiso 1 1 calc R U . . .
H12B H 0.1525 0.2021 0.5540 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1377(2) 0.6279(4) 0.5909(2) 0.0604(6) Uani 1 1 d . . . . .
H13 H 0.0958 0.7535 0.5683 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1527(2) 0.6015(4) 0.7113(2) 0.0570(6) Uani 1 1 d . . . . .
H14 H 0.1843 0.7246 0.7481 0.068 Uiso 1 1 calc R U . . .
C15 C 0.23642(17) 0.4268(4) 0.75616(15) 0.0442(5) Uani 1 1 d . . . . .
H15 H 0.2786 0.4559 0.8298 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0447(2) 0.3528(5) 0.7775(2) 0.0675(8) Uani 1 1 d . . . . .
C17 C -0.0633(3) 0.2380(8) 0.7188(3) 0.1016(14) Uani 1 1 d . . . . .
H17A H -0.0691 0.2501 0.6432 0.152 Uiso 1 1 calc R U . . .
H17B H -0.1360 0.2899 0.7366 0.152 Uiso 1 1 calc R U . . .
H17C H -0.0542 0.1004 0.7390 0.152 Uiso 1 1 calc R U . . .
C18 C 0.0514(3) 0.3612(8) 0.8967(2) 0.1039(15) Uani 1 1 d . . . . .
H18A H 0.0465 0.2289 0.9236 0.156 Uiso 1 1 calc R U . . .
H18B H -0.0152 0.4391 0.9104 0.156 Uiso 1 1 calc R U . . .
H18C H 0.1270 0.4210 0.9318 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.203(2) . ?
O2 C4 1.418(2) . ?
O2 C2 1.437(2) . ?
O3 C4 1.415(2) . ?
O3 C3 1.426(3) . ?
O4 C5 1.417(2) . ?
O4 C7 1.434(2) . ?
O5 C6 1.4203(19) . ?
O5 C7 1.422(2) . ?
O6 C10 1.403(2) . ?
O6 H6 0.8200 . ?
O7 C13 1.429(3) . ?
O7 C11 1.435(3) . ?
O8 C13 1.402(3) . ?
O8 C12 1.429(3) . ?
O9 C14 1.414(3) . ?
O9 C16 1.423(4) . ?
O10 C16 1.421(3) . ?
O10 C15 1.422(3) . ?
C1 C2 1.524(3) . ?
C1 C6 1.539(3) . ?
C2 C3 1.515(3) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.530(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.555(2) . ?
C5 H5 0.9800 . ?
C6 C10 1.571(2) . ?
C7 C9 1.502(3) . ?
C7 C8 1.512(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.531(2) . ?
C10 C15 1.552(2) . ?
C11 C12 1.529(3) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.527(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.537(3) . ?
C14 H14 0.9800 . ?
C15 H15 0.9800 . ?
C16 C17 1.497(4) . ?
C16 C18 1.514(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 O2 C2 101.42(14) . . ?
C4 O3 C3 107.20(16) . . ?
C5 O4 C7 110.66(13) . . ?
C6 O5 C7 110.93(13) . . ?
C10 O6 H6 109.5 . . ?
C13 O7 C11 101.36(17) . . ?
C13 O8 C12 107.16(16) . . ?
C14 O9 C16 110.47(19) . . ?
C16 O10 C15 107.0(2) . . ?
O1 C1 C2 121.42(18) . . ?
O1 C1 C6 121.31(18) . . ?
C2 C1 C6 116.97(16) . . ?
O2 C2 C3 100.89(16) . . ?
O2 C2 C1 110.26(16) . . ?
C3 C2 C1 108.59(16) . . ?
O2 C2 H2 112.2 . . ?
C3 C2 H2 112.2 . . ?
C1 C2 H2 112.2 . . ?
O3 C3 C2 102.79(16) . . ?
O3 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
O3 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O3 C4 O2 106.99(16) . . ?
O3 C4 C5 113.57(15) . . ?
O2 C4 C5 106.56(15) . . ?
O3 C4 H4 109.9 . . ?
O2 C4 H4 109.9 . . ?
C5 C4 H4 109.9 . . ?
O4 C5 C4 113.30(15) . . ?
O4 C5 C6 105.10(13) . . ?
C4 C5 C6 113.81(15) . . ?
O4 C5 H5 108.1 . . ?
C4 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
O5 C6 C1 109.40(14) . . ?
O5 C6 C5 104.09(13) . . ?
C1 C6 C5 112.10(15) . . ?
O5 C6 C10 105.90(14) . . ?
C1 C6 C10 112.30(14) . . ?
C5 C6 C10 112.48(14) . . ?
O5 C7 O4 105.46(13) . . ?
O5 C7 C9 108.23(17) . . ?
O4 C7 C9 108.67(16) . . ?
O5 C7 C8 110.31(18) . . ?
O4 C7 C8 111.00(17) . . ?
C9 C7 C8 112.86(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C10 C11 105.47(15) . . ?
O6 C10 C15 112.23(16) . . ?
C11 C10 C15 110.63(15) . . ?
O6 C10 C6 107.84(15) . . ?
C11 C10 C6 111.38(15) . . ?
C15 C10 C6 109.23(14) . . ?
O7 C11 C12 102.70(17) . . ?
O7 C11 C10 108.27(15) . . ?
C12 C11 C10 113.86(18) . . ?
O7 C11 H11 110.6 . . ?
C12 C11 H11 110.6 . . ?
C10 C11 H11 110.6 . . ?
O8 C12 C11 103.87(19) . . ?
O8 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
O8 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
O8 C13 O7 105.7(2) . . ?
O8 C13 C14 113.4(2) . . ?
O7 C13 C14 108.06(17) . . ?
O8 C13 H13 109.8 . . ?
O7 C13 H13 109.8 . . ?
C14 C13 H13 109.8 . . ?
O9 C14 C13 111.1(2) . . ?
O9 C14 C15 103.4(2) . . ?
C13 C14 C15 113.05(18) . . ?
O9 C14 H14 109.7 . . ?
C13 C14 H14 109.7 . . ?
C15 C14 H14 109.7 . . ?
O10 C15 C14 102.64(16) . . ?
O10 C15 C10 108.97(17) . . ?
C14 C15 C10 115.86(17) . . ?
O10 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C10 C15 H15 109.7 . . ?
O10 C16 O9 105.4(2) . . ?
O10 C16 C17 109.2(3) . . ?
O9 C16 C17 110.1(3) . . ?
O10 C16 C18 110.8(2) . . ?
O9 C16 C18 108.5(3) . . ?
C17 C16 C18 112.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C4 O2 C2 C3 44.84(17) . . . . ?
C4 O2 C2 C1 -69.81(18) . . . . ?
O1 C1 C2 O2 -170.50(17) . . . . ?
C6 C1 C2 O2 15.7(2) . . . . ?
O1 C1 C2 C3 79.8(2) . . . . ?
C6 C1 C2 C3 -94.0(2) . . . . ?
C4 O3 C3 C2 13.7(2) . . . . ?
O2 C2 C3 O3 -36.31(18) . . . . ?
C1 C2 C3 O3 79.58(19) . . . . ?
C3 O3 C4 O2 14.54(19) . . . . ?
C3 O3 C4 C5 -102.75(18) . . . . ?
C2 O2 C4 O3 -38.01(18) . . . . ?
C2 O2 C4 C5 83.81(17) . . . . ?
C7 O4 C5 C4 117.16(16) . . . . ?
C7 O4 C5 C6 -7.7(2) . . . . ?
O3 C4 C5 O4 -43.9(2) . . . . ?
O2 C4 C5 O4 -161.39(14) . . . . ?
O3 C4 C5 C6 76.15(19) . . . . ?
O2 C4 C5 C6 -41.4(2) . . . . ?
C7 O5 C6 C1 -104.58(17) . . . . ?
C7 O5 C6 C5 15.4(2) . . . . ?
C7 O5 C6 C10 134.17(15) . . . . ?
O1 C1 C6 O5 -35.2(2) . . . . ?
C2 C1 C6 O5 138.65(16) . . . . ?
O1 C1 C6 C5 -150.11(17) . . . . ?
C2 C1 C6 C5 23.7(2) . . . . ?
O1 C1 C6 C10 82.1(2) . . . . ?
C2 C1 C6 C10 -104.06(18) . . . . ?
O4 C5 C6 O5 -4.52(19) . . . . ?
C4 C5 C6 O5 -129.05(16) . . . . ?
O4 C5 C6 C1 113.61(16) . . . . ?
C4 C5 C6 C1 -10.9(2) . . . . ?
O4 C5 C6 C10 -118.71(16) . . . . ?
C4 C5 C6 C10 116.77(17) . . . . ?
C6 O5 C7 O4 -20.3(2) . . . . ?
C6 O5 C7 C9 -136.46(17) . . . . ?
C6 O5 C7 C8 99.6(2) . . . . ?
C5 O4 C7 O5 17.0(2) . . . . ?
C5 O4 C7 C9 132.87(18) . . . . ?
C5 O4 C7 C8 -102.45(19) . . . . ?
O5 C6 C10 O6 -66.97(17) . . . . ?
C1 C6 C10 O6 173.68(14) . . . . ?
C5 C6 C10 O6 46.11(19) . . . . ?
O5 C6 C10 C11 177.75(14) . . . . ?
C1 C6 C10 C11 58.40(19) . . . . ?
C5 C6 C10 C11 -69.17(19) . . . . ?
O5 C6 C10 C15 55.26(19) . . . . ?
C1 C6 C10 C15 -64.10(19) . . . . ?
C5 C6 C10 C15 168.33(15) . . . . ?
C13 O7 C11 C12 39.85(19) . . . . ?
C13 O7 C11 C10 -80.89(18) . . . . ?
O6 C10 C11 O7 175.17(15) . . . . ?
C15 C10 C11 O7 53.6(2) . . . . ?
C6 C10 C11 O7 -68.09(18) . . . . ?
O6 C10 C11 C12 61.6(2) . . . . ?
C15 C10 C11 C12 -59.9(2) . . . . ?
C6 C10 C11 C12 178.37(17) . . . . ?
C13 O8 C12 C11 -3.2(2) . . . . ?
O7 C11 C12 O8 -23.2(2) . . . . ?
C10 C11 C12 O8 93.7(2) . . . . ?
C12 O8 C13 O7 28.9(2) . . . . ?
C12 O8 C13 C14 -89.3(2) . . . . ?
C11 O7 C13 O8 -43.6(2) . . . . ?
C11 O7 C13 C14 78.1(2) . . . . ?
C16 O9 C14 C13 112.4(2) . . . . ?
C16 O9 C14 C15 -9.2(3) . . . . ?
O8 C13 C14 O9 -49.2(3) . . . . ?
O7 C13 C14 O9 -166.1(2) . . . . ?
O8 C13 C14 C15 66.5(3) . . . . ?
O7 C13 C14 C15 -50.3(3) . . . . ?
C16 O10 C15 C14 -33.8(2) . . . . ?
C16 O10 C15 C10 -157.11(18) . . . . ?
O9 C14 C15 O10 25.9(2) . . . . ?
C13 C14 C15 O10 -94.3(2) . . . . ?
O9 C14 C15 C10 144.6(2) . . . . ?
C13 C14 C15 C10 24.3(3) . . . . ?
O6 C10 C15 O10 -27.9(2) . . . . ?
C11 C10 C15 O10 89.6(2) . . . . ?
C6 C10 C15 O10 -147.49(15) . . . . ?
O6 C10 C15 C14 -143.02(19) . . . . ?
C11 C10 C15 C14 -25.5(2) . . . . ?
C6 C10 C15 C14 97.4(2) . . . . ?
C15 O10 C16 O9 28.8(2) . . . . ?
C15 O10 C16 C17 147.1(3) . . . . ?
C15 O10 C16 C18 -88.4(3) . . . . ?
C14 O9 C16 O10 -11.2(3) . . . . ?
C14 O9 C16 C17 -128.8(3) . . . . ?
C14 O9 C16 C18 107.6(2) . . . . ?

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
C17 H17B O4 0.96 2.65 3.563(3) 158.8 1_455
C14 H14 O1 0.98 2.56 3.170(3) 120.1 .
C13 H13 O8 0.98 2.53 3.446(3) 155.6 2_556
C12 H12B O10 0.97 2.62 3.090(3) 110.0 .
C11 H11 O2 0.98 2.58 3.095(3) 113.2 .
C9 H9C O1 0.96 2.62 3.578(3) 174.6 1_545
C9 H9A O1 0.96 2.57 3.517(3) 167.9 2_647
C8 H8A O3 0.96 2.55 3.275(3) 132.3 .
C2 H2 O6 0.98 2.46 3.186(3) 130.4 1_565
O6 H6 O1 0.82 2.34 2.846(2) 120.5 1_545

_refine_diff_density_max         0.133
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.023

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v18938_0m
_database_code_depnum_ccdc_archive 'CCDC 1892034'
loop_
_audit_author_name
_audit_author_address
'Yachen Zhao'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H28 O8 Si'
_chemical_formula_weight         388.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6960(7)
_cell_length_b                   21.8766(15)
_cell_length_c                   10.7943(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.535(2)
_cell_angle_gamma                90
_cell_volume                     2082.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      4.979
_cell_measurement_theta_max      48.643

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40290
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8157
_reflns_number_gt                6457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.3044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2622 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.22(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8157
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.40521(13) 0.35089(6) 0.69226(12) 0.0610(3) Uani 1 1 d . . . . .
O1 O 0.7783(5) 0.3067(2) 1.0577(4) 0.1255(17) Uani 1 1 d . . . . .
O2 O 0.7047(5) 0.4023(3) 1.0678(4) 0.1187(16) Uani 1 1 d . . . . .
O3 O 0.9673(4) 0.46705(19) 1.0241(4) 0.1045(13) Uani 1 1 d . . . . .
O4 O 0.9672(3) 0.37089(13) 0.9439(3) 0.0634(7) Uani 1 1 d . . . . .
O5 O 0.7036(3) 0.30122(11) 0.7544(3) 0.0588(7) Uani 1 1 d . . . . .
O6 O 0.7586(3) 0.32374(13) 0.4897(3) 0.0621(7) Uani 1 1 d . . . . .
O7 O 0.6642(3) 0.40738(12) 0.5438(2) 0.0571(7) Uani 1 1 d . . . . .
O8 O 0.5693(3) 0.38843(11) 0.7403(2) 0.0502(6) Uani 1 1 d . . . . .
C1 C 0.7647(6) 0.3583(3) 1.0186(4) 0.0833(15) Uani 1 1 d . . . . .
C2 C 0.7129(7) 0.4611(4) 1.0115(6) 0.108(2) Uani 1 1 d . . . . .
H2A H 0.7543 0.4913 1.0835 0.129 Uiso 1 1 calc R U . . .
H2B H 0.6127 0.4744 0.9486 0.129 Uiso 1 1 calc R U . . .
C3 C 0.8140(5) 0.4540(2) 0.9387(4) 0.0667(11) Uani 1 1 d . . . . .
H3 H 0.7775 0.4775 0.8538 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8139(4) 0.38567(18) 0.9139(3) 0.0527(9) Uani 1 1 d . . . . .
C5 C 1.0624(5) 0.4165(2) 1.0360(5) 0.0770(13) Uani 1 1 d . . . . .
C6 C 1.1269(7) 0.3931(4) 1.1810(5) 0.126(3) Uani 1 1 d . . . . .
H6A H 1.0455 0.3821 1.2052 0.188 Uiso 1 1 calc R U . . .
H6B H 1.1871 0.4245 1.2414 0.188 Uiso 1 1 calc R U . . .
H6C H 1.1891 0.3579 1.1886 0.188 Uiso 1 1 calc R U . . .
C7 C 1.1839(7) 0.4326(3) 0.9899(7) 0.115(2) Uani 1 1 d . . . . .
H7A H 1.2410 0.3966 0.9908 0.172 Uiso 1 1 calc R U . . .
H7B H 1.2502 0.4626 1.0501 0.172 Uiso 1 1 calc R U . . .
H7C H 1.1382 0.4488 0.8991 0.172 Uiso 1 1 calc R U . . .
C8 C 0.7122(4) 0.36547(16) 0.7676(3) 0.0468(8) Uani 1 1 d . . . . .
C9 C 0.8172(5) 0.27925(18) 0.7121(4) 0.0584(9) Uani 1 1 d . . . . .
H9A H 0.7812 0.2432 0.6554 0.070 Uiso 1 1 calc R U . . .
H9B H 0.9094 0.2688 0.7907 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8459(4) 0.33050(17) 0.6331(3) 0.0505(8) Uani 1 1 d . . . . .
H10 H 0.9542 0.3353 0.6555 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7792(4) 0.38797(17) 0.6685(3) 0.0474(8) Uani 1 1 d . . . . .
H11 H 0.8562 0.4196 0.7097 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6998(4) 0.38266(18) 0.4385(4) 0.0517(9) Uani 1 1 d . . . . .
C13 C 0.8130(5) 0.4218(3) 0.4136(4) 0.0786(14) Uani 1 1 d . . . . .
H13A H 0.7674 0.4604 0.3762 0.118 Uiso 1 1 calc R U . . .
H13B H 0.8443 0.4016 0.3506 0.118 Uiso 1 1 calc R U . . .
H13C H 0.8996 0.4285 0.4980 0.118 Uiso 1 1 calc R U . . .
C14 C 0.5555(5) 0.3756(2) 0.3118(4) 0.0737(12) Uani 1 1 d . . . . .
H14A H 0.4894 0.3475 0.3291 0.111 Uiso 1 1 calc R U . . .
H14B H 0.5787 0.3601 0.2394 0.111 Uiso 1 1 calc R U . . .
H14C H 0.5065 0.4146 0.2861 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4020(6) 0.3051(2) 0.8351(5) 0.0814(14) Uani 1 1 d . . . . .
H15A H 0.4764 0.2732 0.8576 0.122 Uiso 1 1 calc R U . . .
H15B H 0.3033 0.2874 0.8090 0.122 Uiso 1 1 calc R U . . .
H15C H 0.4246 0.3310 0.9129 0.122 Uiso 1 1 calc R U . . .
C16 C 0.2661(6) 0.4138(3) 0.6550(8) 0.110(2) Uani 1 1 d . . . . .
H16A H 0.3077 0.4455 0.7218 0.165 Uiso 1 1 calc R U . . .
H16B H 0.1746 0.3985 0.6578 0.165 Uiso 1 1 calc R U . . .
H16C H 0.2439 0.4301 0.5661 0.165 Uiso 1 1 calc R U . . .
C17 C 0.3648(7) 0.3016(3) 0.5420(5) 0.1026(19) Uani 1 1 d . . . . .
H17A H 0.3837 0.3240 0.4741 0.154 Uiso 1 1 calc R U . . .
H17B H 0.2606 0.2890 0.5053 0.154 Uiso 1 1 calc R U . . .
H17C H 0.4291 0.2662 0.5685 0.154 Uiso 1 1 calc R U . . .
Si2 Si 0.07669(14) 0.61658(6) 0.49044(13) 0.0662(3) Uani 1 1 d . . . . .
O9 O 0.4372(5) 0.5677(2) 0.8722(3) 0.1010(12) Uani 1 1 d . . . . .
O10 O 0.3684(5) 0.66483(19) 0.8632(3) 0.0944(12) Uani 1 1 d . . . . .
O11 O 0.6406(4) 0.7214(2) 0.8235(5) 0.1157(15) Uani 1 1 d . . . . .
O12 O 0.6417(3) 0.62172(16) 0.7602(3) 0.0726(8) Uani 1 1 d . . . . .
O13 O 0.3626(3) 0.55159(11) 0.5731(3) 0.0593(7) Uani 1 1 d . . . . .
O14 O 0.4400(4) 0.54983(13) 0.3206(3) 0.0793(9) Uani 1 1 d . . . . .
O15 O 0.3583(3) 0.64084(13) 0.3473(2) 0.0643(7) Uani 1 1 d . . . . .
O16 O 0.2503(3) 0.64505(12) 0.5380(2) 0.0543(6) Uani 1 1 d . . . . .
C18 C 0.4292(6) 0.6179(3) 0.8254(4) 0.0735(12) Uani 1 1 d . . . . .
C19 C 0.3816(6) 0.7210(3) 0.7983(5) 0.0842(15) Uani 1 1 d . . . . .
H19A H 0.4209 0.7535 0.8649 0.101 Uiso 1 1 calc R U . . .
H19B H 0.2834 0.7334 0.7298 0.101 Uiso 1 1 calc R U . . .
C20 C 0.4895(5) 0.7078(2) 0.7335(4) 0.0652(11) Uani 1 1 d . . . . .
H20 H 0.4594 0.7282 0.6453 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4878(4) 0.63863(19) 0.7206(4) 0.0560(10) Uani 1 1 d . . . . .
C22 C 0.7351(6) 0.6705(3) 0.8432(5) 0.0845(15) Uani 1 1 d . . . . .
C23 C 0.7994(8) 0.6508(4) 0.9922(5) 0.134(3) Uani 1 1 d . . . . .
H23A H 0.7179 0.6452 1.0197 0.201 Uiso 1 1 calc R U . . .
H23B H 0.8672 0.6817 1.0478 0.201 Uiso 1 1 calc R U . . .
H23C H 0.8535 0.6130 1.0028 0.201 Uiso 1 1 calc R U . . .
C24 C 0.8573(8) 0.6852(4) 0.7961(7) 0.126(2) Uani 1 1 d . . . . .
H24A H 0.9165 0.6493 0.8022 0.188 Uiso 1 1 calc R U . . .
H24B H 0.9217 0.7168 0.8527 0.188 Uiso 1 1 calc R U . . .
H24C H 0.8117 0.6991 0.7034 0.188 Uiso 1 1 calc R U . . .
C25 C 0.3879(4) 0.61522(17) 0.5767(3) 0.0487(8) Uani 1 1 d . . . . .
C26 C 0.4780(6) 0.5206(2) 0.5481(5) 0.0712(13) Uani 1 1 d . . . . .
H26A H 0.4398 0.4823 0.5010 0.085 Uiso 1 1 calc R U . . .
H26B H 0.5645 0.5120 0.6331 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5225(5) 0.5627(2) 0.4613(4) 0.0617(10) Uani 1 1 d . . . . .
H27 H 0.6322 0.5623 0.4877 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4664(4) 0.62605(18) 0.4794(3) 0.0511(8) Uani 1 1 d . . . . .
H28 H 0.5485 0.6561 0.5150 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3942(5) 0.60652(19) 0.2537(4) 0.0595(10) Uani 1 1 d . . . . .
C30 C 0.5167(7) 0.6357(3) 0.2229(5) 0.0991(18) Uani 1 1 d . . . . .
H30A H 0.4815 0.6743 0.1787 0.149 Uiso 1 1 calc R U . . .
H30B H 0.5417 0.6094 0.1640 0.149 Uiso 1 1 calc R U . . .
H30C H 0.6050 0.6420 0.3062 0.149 Uiso 1 1 calc R U . . .
C31 C 0.2520(6) 0.5972(3) 0.1255(5) 0.0990(19) Uani 1 1 d . . . . .
H31A H 0.1786 0.5755 0.1468 0.148 Uiso 1 1 calc R U . . .
H31B H 0.2755 0.5740 0.0612 0.148 Uiso 1 1 calc R U . . .
H31C H 0.2113 0.6362 0.0868 0.148 Uiso 1 1 calc R U . . .
C32 C 0.0585(6) 0.5737(3) 0.6307(6) 0.0926(16) Uani 1 1 d . . . . .
H32A H 0.1199 0.5376 0.6499 0.139 Uiso 1 1 calc R U . . .
H32B H -0.0456 0.5624 0.6043 0.139 Uiso 1 1 calc R U . . .
H32C H 0.0917 0.5990 0.7106 0.139 Uiso 1 1 calc R U . . .
C33 C -0.0375(6) 0.6876(3) 0.4520(8) 0.112(2) Uani 1 1 d . . . . .
H33A H 0.0019 0.7145 0.5293 0.168 Uiso 1 1 calc R U . . .
H33B H -0.1410 0.6777 0.4323 0.168 Uiso 1 1 calc R U . . .
H33C H -0.0326 0.7075 0.3747 0.168 Uiso 1 1 calc R U . . .
C34 C 0.0193(7) 0.5666(3) 0.3396(6) 0.1020(18) Uani 1 1 d . . . . .
H34A H 0.0245 0.5891 0.2653 0.153 Uiso 1 1 calc R U . . .
H34B H -0.0827 0.5527 0.3147 0.153 Uiso 1 1 calc R U . . .
H34C H 0.0861 0.5320 0.3604 0.153 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O8 1.670(3) . ?
Si1 C17 1.849(6) . ?
Si1 C15 1.850(4) . ?
Si1 C16 1.851(6) . ?
O1 C1 1.193(7) . ?
O2 C1 1.342(8) . ?
O2 C2 1.441(9) . ?
O3 C5 1.411(6) . ?
O3 C3 1.416(5) . ?
O4 C4 1.421(5) . ?
O4 C5 1.440(5) . ?
O5 C8 1.412(4) . ?
O5 C9 1.438(5) . ?
O6 C12 1.425(5) . ?
O6 C10 1.430(4) . ?
O7 C11 1.410(4) . ?
O7 C12 1.424(4) . ?
O8 C8 1.385(4) . ?
C1 C4 1.520(6) . ?
C2 C3 1.497(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.519(6) . ?
C3 H3 0.9800 . ?
C4 C8 1.539(5) . ?
C5 C7 1.498(8) . ?
C5 C6 1.514(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C11 1.545(5) . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.534(5) . ?
C10 H10 0.9800 . ?
C11 H11 0.9800 . ?
C12 C13 1.502(6) . ?
C12 C14 1.504(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Si2 O16 1.663(3) . ?
Si2 C34 1.844(6) . ?
Si2 C32 1.850(5) . ?
Si2 C33 1.853(6) . ?
O9 C18 1.198(6) . ?
O10 C18 1.329(6) . ?
O10 C19 1.446(7) . ?
O11 C22 1.399(6) . ?
O11 C20 1.413(6) . ?
O12 C21 1.419(5) . ?
O12 C22 1.446(6) . ?
O13 C25 1.411(5) . ?
O13 C26 1.428(5) . ?
O14 C29 1.411(5) . ?
O14 C27 1.420(5) . ?
O15 C28 1.412(4) . ?
O15 C29 1.413(5) . ?
O16 C25 1.385(4) . ?
C18 C21 1.530(6) . ?
C19 C20 1.508(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.519(6) . ?
C20 H20 0.9800 . ?
C21 C25 1.537(5) . ?
C22 C24 1.505(8) . ?
C22 C23 1.527(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.550(5) . ?
C26 C27 1.499(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.531(5) . ?
C27 H27 0.9800 . ?
C28 H28 0.9800 . ?
C29 C30 1.502(6) . ?
C29 C31 1.508(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O8 Si1 C17 112.8(2) . . ?
O8 Si1 C15 110.5(2) . . ?
C17 Si1 C15 110.2(3) . . ?
O8 Si1 C16 102.5(2) . . ?
C17 Si1 C16 111.9(3) . . ?
C15 Si1 C16 108.7(3) . . ?
C1 O2 C2 111.4(4) . . ?
C5 O3 C3 111.8(4) . . ?
C4 O4 C5 108.1(3) . . ?
C8 O5 C9 110.1(3) . . ?
C12 O6 C10 106.7(3) . . ?
C11 O7 C12 106.8(3) . . ?
C8 O8 Si1 128.8(2) . . ?
O1 C1 O2 122.7(5) . . ?
O1 C1 C4 127.8(6) . . ?
O2 C1 C4 109.5(5) . . ?
O2 C2 C3 106.9(5) . . ?
O2 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O3 C3 C2 112.2(4) . . ?
O3 C3 C4 103.7(4) . . ?
C2 C3 C4 104.1(5) . . ?
O3 C3 H3 112.1 . . ?
C2 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
O4 C4 C3 105.1(3) . . ?
O4 C4 C1 111.3(3) . . ?
C3 C4 C1 103.5(4) . . ?
O4 C4 C8 109.4(3) . . ?
C3 C4 C8 114.6(3) . . ?
C1 C4 C8 112.6(3) . . ?
O3 C5 O4 105.8(3) . . ?
O3 C5 C7 111.1(5) . . ?
O4 C5 C7 107.5(4) . . ?
O3 C5 C6 109.4(5) . . ?
O4 C5 C6 110.6(5) . . ?
C7 C5 C6 112.3(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C8 O5 109.1(3) . . ?
O8 C8 C4 105.8(3) . . ?
O5 C8 C4 112.0(3) . . ?
O8 C8 C11 114.1(3) . . ?
O5 C8 C11 105.7(3) . . ?
C4 C8 C11 110.2(3) . . ?
O5 C9 C10 106.1(3) . . ?
O5 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O5 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O6 C10 C9 111.8(3) . . ?
O6 C10 C11 103.4(3) . . ?
C9 C10 C11 105.8(3) . . ?
O6 C10 H10 111.8 . . ?
C9 C10 H10 111.8 . . ?
C11 C10 H10 111.8 . . ?
O7 C11 C10 104.9(3) . . ?
O7 C11 C8 111.3(3) . . ?
C10 C11 C8 104.7(3) . . ?
O7 C11 H11 111.8 . . ?
C10 C11 H11 111.8 . . ?
C8 C11 H11 111.8 . . ?
O7 C12 O6 103.0(3) . . ?
O7 C12 C13 111.3(3) . . ?
O6 C12 C13 112.4(3) . . ?
O7 C12 C14 108.8(3) . . ?
O6 C12 C14 109.3(3) . . ?
C13 C12 C14 111.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O16 Si2 C34 113.0(2) . . ?
O16 Si2 C32 111.4(2) . . ?
C34 Si2 C32 109.0(3) . . ?
O16 Si2 C33 100.9(2) . . ?
C34 Si2 C33 111.5(3) . . ?
C32 Si2 C33 110.9(3) . . ?
C18 O10 C19 111.6(3) . . ?
C22 O11 C20 111.3(4) . . ?
C21 O12 C22 107.7(3) . . ?
C25 O13 C26 109.5(3) . . ?
C29 O14 C27 106.9(3) . . ?
C28 O15 C29 107.5(3) . . ?
C25 O16 Si2 129.9(2) . . ?
O9 C18 O10 122.5(4) . . ?
O9 C18 C21 127.2(4) . . ?
O10 C18 C21 110.3(4) . . ?
O10 C19 C20 106.2(4) . . ?
O10 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O10 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
O11 C20 C19 111.3(4) . . ?
O11 C20 C21 104.0(4) . . ?
C19 C20 C21 104.5(4) . . ?
O11 C20 H20 112.2 . . ?
C19 C20 H20 112.2 . . ?
C21 C20 H20 112.2 . . ?
O12 C21 C20 105.2(4) . . ?
O12 C21 C18 111.5(3) . . ?
C20 C21 C18 102.7(3) . . ?
O12 C21 C25 111.1(3) . . ?
C20 C21 C25 113.8(3) . . ?
C18 C21 C25 112.1(4) . . ?
O11 C22 O12 106.9(4) . . ?
O11 C22 C24 109.7(6) . . ?
O12 C22 C24 109.1(5) . . ?
O11 C22 C23 109.9(5) . . ?
O12 C22 C23 108.7(5) . . ?
C24 C22 C23 112.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O16 C25 O13 108.7(3) . . ?
O16 C25 C21 105.8(3) . . ?
O13 C25 C21 112.7(3) . . ?
O16 C25 C28 114.0(3) . . ?
O13 C25 C28 105.1(3) . . ?
C21 C25 C28 110.7(3) . . ?
O13 C26 C27 106.1(3) . . ?
O13 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O13 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O14 C27 C26 111.5(4) . . ?
O14 C27 C28 104.1(3) . . ?
C26 C27 C28 105.5(3) . . ?
O14 C27 H27 111.8 . . ?
C26 C27 H27 111.8 . . ?
C28 C27 H27 111.8 . . ?
O15 C28 C27 103.5(3) . . ?
O15 C28 C25 110.6(3) . . ?
C27 C28 C25 104.4(3) . . ?
O15 C28 H28 112.6 . . ?
C27 C28 H28 112.6 . . ?
C25 C28 H28 112.6 . . ?
O14 C29 O15 102.7(3) . . ?
O14 C29 C30 112.2(4) . . ?
O15 C29 C30 112.6(4) . . ?
O14 C29 C31 109.0(4) . . ?
O15 C29 C31 109.0(4) . . ?
C30 C29 C31 111.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C17 Si1 O8 C8 -52.4(4) . . . . ?
C15 Si1 O8 C8 71.4(3) . . . . ?
C16 Si1 O8 C8 -172.9(3) . . . . ?
C2 O2 C1 O1 175.3(5) . . . . ?
C2 O2 C1 C4 -2.8(6) . . . . ?
C1 O2 C2 C3 -11.1(6) . . . . ?
C5 O3 C3 C2 120.7(5) . . . . ?
C5 O3 C3 C4 9.1(5) . . . . ?
O2 C2 C3 O3 -91.5(5) . . . . ?
O2 C2 C3 C4 19.9(5) . . . . ?
C5 O4 C4 C3 24.2(4) . . . . ?
C5 O4 C4 C1 -87.2(5) . . . . ?
C5 O4 C4 C8 147.7(3) . . . . ?
O3 C3 C4 O4 -20.1(4) . . . . ?
C2 C3 C4 O4 -137.6(4) . . . . ?
O3 C3 C4 C1 96.7(4) . . . . ?
C2 C3 C4 C1 -20.8(4) . . . . ?
O3 C3 C4 C8 -140.3(4) . . . . ?
C2 C3 C4 C8 102.2(4) . . . . ?
O1 C1 C4 O4 -50.4(7) . . . . ?
O2 C1 C4 O4 127.6(4) . . . . ?
O1 C1 C4 C3 -162.7(5) . . . . ?
O2 C1 C4 C3 15.2(5) . . . . ?
O1 C1 C4 C8 72.9(6) . . . . ?
O2 C1 C4 C8 -109.1(4) . . . . ?
C3 O3 C5 O4 5.4(6) . . . . ?
C3 O3 C5 C7 121.8(5) . . . . ?
C3 O3 C5 C6 -113.7(5) . . . . ?
C4 O4 C5 O3 -18.9(5) . . . . ?
C4 O4 C5 C7 -137.6(4) . . . . ?
C4 O4 C5 C6 99.5(5) . . . . ?
Si1 O8 C8 O5 -2.5(4) . . . . ?
Si1 O8 C8 C4 -123.3(3) . . . . ?
Si1 O8 C8 C11 115.5(3) . . . . ?
C9 O5 C8 O8 150.3(3) . . . . ?
C9 O5 C8 C4 -92.8(3) . . . . ?
C9 O5 C8 C11 27.2(4) . . . . ?
O4 C4 C8 O8 -172.4(3) . . . . ?
C3 C4 C8 O8 -54.7(4) . . . . ?
C1 C4 C8 O8 63.3(4) . . . . ?
O4 C4 C8 O5 68.8(4) . . . . ?
C3 C4 C8 O5 -173.5(3) . . . . ?
C1 C4 C8 O5 -55.5(5) . . . . ?
O4 C4 C8 C11 -48.6(4) . . . . ?
C3 C4 C8 C11 69.1(4) . . . . ?
C1 C4 C8 C11 -172.9(4) . . . . ?
C8 O5 C9 C10 -27.8(4) . . . . ?
C12 O6 C10 C9 136.9(3) . . . . ?
C12 O6 C10 C11 23.5(4) . . . . ?
O5 C9 C10 O6 -95.6(3) . . . . ?
O5 C9 C10 C11 16.3(4) . . . . ?
C12 O7 C11 C10 -22.9(4) . . . . ?
C12 O7 C11 C8 -135.6(3) . . . . ?
O6 C10 C11 O7 -0.4(4) . . . . ?
C9 C10 C11 O7 -118.0(3) . . . . ?
O6 C10 C11 C8 117.0(3) . . . . ?
C9 C10 C11 C8 -0.7(4) . . . . ?
O8 C8 C11 O7 -22.6(4) . . . . ?
O5 C8 C11 O7 97.4(3) . . . . ?
C4 C8 C11 O7 -141.4(3) . . . . ?
O8 C8 C11 C10 -135.4(3) . . . . ?
O5 C8 C11 C10 -15.5(4) . . . . ?
C4 C8 C11 C10 105.7(3) . . . . ?
C11 O7 C12 O6 37.7(4) . . . . ?
C11 O7 C12 C13 -83.0(4) . . . . ?
C11 O7 C12 C14 153.6(3) . . . . ?
C10 O6 C12 O7 -38.0(4) . . . . ?
C10 O6 C12 C13 82.0(4) . . . . ?
C10 O6 C12 C14 -153.5(3) . . . . ?
C34 Si2 O16 C25 -59.0(4) . . . . ?
C32 Si2 O16 C25 64.1(4) . . . . ?
C33 Si2 O16 C25 -178.2(4) . . . . ?
C19 O10 C18 O9 176.2(5) . . . . ?
C19 O10 C18 C21 -2.2(5) . . . . ?
C18 O10 C19 C20 -11.7(5) . . . . ?
C22 O11 C20 C19 124.1(5) . . . . ?
C22 O11 C20 C21 12.1(5) . . . . ?
O10 C19 C20 O11 -91.2(5) . . . . ?
O10 C19 C20 C21 20.3(5) . . . . ?
C22 O12 C21 C20 22.0(4) . . . . ?
C22 O12 C21 C18 -88.6(4) . . . . ?
C22 O12 C21 C25 145.5(4) . . . . ?
O11 C20 C21 O12 -20.8(4) . . . . ?
C19 C20 C21 O12 -137.6(3) . . . . ?
O11 C20 C21 C18 96.0(4) . . . . ?
C19 C20 C21 C18 -20.8(4) . . . . ?
O11 C20 C21 C25 -142.6(4) . . . . ?
C19 C20 C21 C25 100.6(4) . . . . ?
O9 C18 C21 O12 -51.3(7) . . . . ?
O10 C18 C21 O12 127.1(4) . . . . ?
O9 C18 C21 C20 -163.5(5) . . . . ?
O10 C18 C21 C20 14.9(5) . . . . ?
O9 C18 C21 C25 74.0(6) . . . . ?
O10 C18 C21 C25 -107.6(4) . . . . ?
C20 O11 C22 O12 1.0(6) . . . . ?
C20 O11 C22 C24 119.2(5) . . . . ?
C20 O11 C22 C23 -116.7(5) . . . . ?
C21 O12 C22 O11 -15.0(5) . . . . ?
C21 O12 C22 C24 -133.5(5) . . . . ?
C21 O12 C22 C23 103.6(5) . . . . ?
Si2 O16 C25 O13 -1.0(4) . . . . ?
Si2 O16 C25 C21 -122.3(3) . . . . ?
Si2 O16 C25 C28 115.8(3) . . . . ?
C26 O13 C25 O16 152.6(3) . . . . ?
C26 O13 C25 C21 -90.4(4) . . . . ?
C26 O13 C25 C28 30.2(4) . . . . ?
O12 C21 C25 O16 -167.4(3) . . . . ?
C20 C21 C25 O16 -48.9(4) . . . . ?
C18 C21 C25 O16 67.1(4) . . . . ?
O12 C21 C25 O13 73.9(4) . . . . ?
C20 C21 C25 O13 -167.6(3) . . . . ?
C18 C21 C25 O13 -51.6(4) . . . . ?
O12 C21 C25 C28 -43.5(4) . . . . ?
C20 C21 C25 C28 75.0(4) . . . . ?
C18 C21 C25 C28 -169.0(3) . . . . ?
C25 O13 C26 C27 -31.4(4) . . . . ?
C29 O14 C27 C26 136.2(4) . . . . ?
C29 O14 C27 C28 22.9(4) . . . . ?
O13 C26 C27 O14 -93.7(4) . . . . ?
O13 C26 C27 C28 18.7(5) . . . . ?
C29 O15 C28 C27 -23.9(4) . . . . ?
C29 O15 C28 C25 -135.2(3) . . . . ?
O14 C27 C28 O15 0.5(4) . . . . ?
C26 C27 C28 O15 -116.9(4) . . . . ?
O14 C27 C28 C25 116.4(3) . . . . ?
C26 C27 C28 C25 -1.1(4) . . . . ?
O16 C25 C28 O15 -25.3(4) . . . . ?
O13 C25 C28 O15 93.7(3) . . . . ?
C21 C25 C28 O15 -144.3(3) . . . . ?
O16 C25 C28 C27 -135.9(3) . . . . ?
O13 C25 C28 C27 -17.0(4) . . . . ?
C21 C25 C28 C27 105.0(3) . . . . ?
C27 O14 C29 O15 -37.8(4) . . . . ?
C27 O14 C29 C30 83.3(4) . . . . ?
C27 O14 C29 C31 -153.3(4) . . . . ?
C28 O15 C29 O14 38.5(4) . . . . ?
C28 O15 C29 C30 -82.3(4) . . . . ?
C28 O15 C29 C31 154.0(4) . . . . ?

_refine_diff_density_max         0.139
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.027

_shelxl_version_number           2013-4

