# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1409678'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H54 O3 Si4'
_chemical_formula_moiety         'C30 H54 O3 Si4'
_chemical_formula_weight         575.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.113(3)
_cell_length_b                   35.197(9)
_cell_length_c                   9.482(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.084(7)
_cell_angle_gamma                90.0000
_cell_volume                     3626.5(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.945

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            20638
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7577
_reflns_number_gt                2990
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2172
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7577
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.59053(14) 0.12593(4) 0.23258(14) 0.0300(4) Uani 1.0 4 d . . .
Si2 Si 0.71700(15) 0.12777(4) 0.46702(15) 0.0366(4) Uani 1.0 4 d . . .
Si3 Si 0.64414(14) 0.07354(4) 0.10207(15) 0.0343(4) Uani 1.0 4 d . . .
Si4 Si 0.60278(15) 0.18322(4) 0.10157(16) 0.0373(4) Uani 1.0 4 d . . .
O1 O 0.0911(3) 0.09442(9) 0.2366(4) 0.0373(9) Uani 1.0 4 d . . .
O2 O 0.2291(3) 0.11094(9) 0.4810(4) 0.0333(9) Uani 1.0 4 d . . .
O3 O 0.4446(3) 0.11432(9) 0.2375(4) 0.0334(9) Uani 1.0 4 d . . .
C1 C 0.7817(5) 0.08310(16) 0.0204(6) 0.0492(16) Uani 1.0 4 d . . .
C2 C 0.6802(6) 0.02997(13) 0.2197(6) 0.0542(18) Uani 1.0 4 d . . .
C3 C 0.5078(5) 0.06322(15) -0.0476(6) 0.0481(16) Uani 1.0 4 d . . .
C4 C 0.8789(5) 0.11699(16) 0.4501(6) 0.0506(16) Uani 1.0 4 d . . .
C5 C 0.6644(6) 0.08983(16) 0.5804(6) 0.0555(17) Uani 1.0 4 d . . .
C6 C 0.7161(6) 0.17424(16) 0.5633(6) 0.0627(19) Uani 1.0 4 d . . .
C7 C 0.0673(6) 0.10037(19) 0.8729(7) 0.0618(19) Uani 1.0 4 d . . .
C8 C 0.4899(6) 0.18171(15) -0.0752(6) 0.0558(18) Uani 1.0 4 d . . .
C9 C 0.5747(6) 0.22719(13) 0.2032(7) 0.0569(18) Uani 1.0 4 d . . .
C10 C 0.7625(6) 0.18857(17) 0.0653(7) 0.0655(19) Uani 1.0 4 d . . .
C11 C 0.2264(6) 0.18937(13) 0.3282(6) 0.0360(14) Uani 1.0 4 d . . .
C12 C 0.2951(6) 0.21403(14) 0.4281(6) 0.0491(16) Uani 1.0 4 d . . .
C13 C 0.2389(7) 0.23893(16) 0.5071(7) 0.063(2) Uani 1.0 4 d . . .
C14 C 0.1119(7) 0.23993(17) 0.4882(8) 0.0631(19) Uani 1.0 4 d . . .
C15 C 0.0422(6) 0.21633(16) 0.3873(7) 0.0593(18) Uani 1.0 4 d . . .
C16 C 0.0286(6) 0.1370(2) 0.8815(6) 0.0581(19) Uani 1.0 4 d . . .
C17 C 0.0761(7) 0.16567(18) 0.8124(7) 0.067(2) Uani 1.0 4 d . . .
C18 C 0.1631(6) 0.15771(17) 0.7298(7) 0.0555(18) Uani 1.0 4 d . . .
C19 C 0.2031(5) 0.12107(17) 0.7211(6) 0.0406(15) Uani 1.0 4 d . . .
C20 C 0.1558(6) 0.09269(17) 0.7922(6) 0.0491(16) Uani 1.0 4 d . . .
C21 C 0.2952(6) 0.1123(2) 0.6282(6) 0.0583(18) Uani 1.0 4 d . . .
C22 C 0.3007(5) 0.09842(14) 0.3794(5) 0.0336(13) Uani 1.0 4 d . . .
C23 C 0.2017(6) 0.03362(13) 0.2828(6) 0.0402(15) Uani 1.0 4 d . . .
C24 C 0.3268(6) 0.01544(14) 0.2773(7) 0.0569(18) Uani 1.0 4 d . . .
C25 C 0.1642(6) 0.02400(15) 0.4246(6) 0.0564(18) Uani 1.0 4 d . . .
C26 C 0.1067(6) 0.01709(15) 0.1566(7) 0.0614(19) Uani 1.0 4 d . . .
C27 C 0.0978(6) 0.19109(14) 0.3086(6) 0.0435(15) Uani 1.0 4 d . . .
C28 C 0.2875(5) 0.16261(13) 0.2388(6) 0.0365(14) Uani 1.0 4 d . . .
C29 C 0.3693(5) 0.13140(13) 0.3257(6) 0.0343(13) Uani 1.0 4 d . . .
C30 C 0.2103(5) 0.07722(13) 0.2576(5) 0.0308(13) Uani 1.0 4 d . . .
H1 H 0.0793 0.1022 0.3141 0.0448 Uiso 1.0 4 calc R . .
H1A H 0.7668 0.1053 -0.0394 0.0590 Uiso 1.0 4 calc R . .
H1B H 0.7956 0.0617 -0.0370 0.0590 Uiso 1.0 4 calc R . .
H1C H 0.8530 0.0871 0.0958 0.0590 Uiso 1.0 4 calc R . .
H2A H 0.7079 0.0099 0.1656 0.0651 Uiso 1.0 4 calc R . .
H2B H 0.6075 0.0220 0.2511 0.0651 Uiso 1.0 4 calc R . .
H2C H 0.7436 0.0359 0.3022 0.0651 Uiso 1.0 4 calc R . .
H3A H 0.4936 0.0844 -0.1127 0.0577 Uiso 1.0 4 calc R . .
H3B H 0.4364 0.0591 -0.0077 0.0577 Uiso 1.0 4 calc R . .
H3C H 0.5240 0.0409 -0.0989 0.0577 Uiso 1.0 4 calc R . .
H4A H 0.9225 0.1052 0.5373 0.0608 Uiso 1.0 4 calc R . .
H4B H 0.9196 0.1402 0.4341 0.0608 Uiso 1.0 4 calc R . .
H4C H 0.8774 0.1001 0.3704 0.0608 Uiso 1.0 4 calc R . .
H5A H 0.7187 0.0891 0.6735 0.0666 Uiso 1.0 4 calc R . .
H5B H 0.6652 0.0656 0.5339 0.0666 Uiso 1.0 4 calc R . .
H5C H 0.5823 0.0954 0.5915 0.0666 Uiso 1.0 4 calc R . .
H6A H 0.7457 0.1940 0.5093 0.0752 Uiso 1.0 4 calc R . .
H6B H 0.7685 0.1725 0.6575 0.0752 Uiso 1.0 4 calc R . .
H6C H 0.6337 0.1801 0.5726 0.0752 Uiso 1.0 4 calc R . .
H7 H 0.0351 0.0809 0.9202 0.0742 Uiso 1.0 4 calc R . .
H8A H 0.5081 0.1605 -0.1307 0.0669 Uiso 1.0 4 calc R . .
H8B H 0.4955 0.2048 -0.1273 0.0669 Uiso 1.0 4 calc R . .
H8C H 0.4081 0.1791 -0.0583 0.0669 Uiso 1.0 4 calc R . .
H9A H 0.5945 0.2493 0.1533 0.0682 Uiso 1.0 4 calc R . .
H9B H 0.6255 0.2265 0.2985 0.0682 Uiso 1.0 4 calc R . .
H9C H 0.4897 0.2282 0.2097 0.0682 Uiso 1.0 4 calc R . .
H10A H 0.8196 0.1939 0.1541 0.0786 Uiso 1.0 4 calc R . .
H10B H 0.7633 0.2091 -0.0011 0.0786 Uiso 1.0 4 calc R . .
H10C H 0.7859 0.1655 0.0245 0.0786 Uiso 1.0 4 calc R . .
H12 H 0.3805 0.2138 0.4421 0.0589 Uiso 1.0 4 calc R . .
H13 H 0.2868 0.2551 0.5736 0.0759 Uiso 1.0 4 calc R . .
H14 H 0.0743 0.2563 0.5428 0.0757 Uiso 1.0 4 calc R . .
H15 H -0.0432 0.2173 0.3718 0.0712 Uiso 1.0 4 calc R . .
H16 H -0.0305 0.1425 0.9348 0.0698 Uiso 1.0 4 calc R . .
H17 H 0.0503 0.1906 0.8205 0.0802 Uiso 1.0 4 calc R . .
H18 H 0.1939 0.1771 0.6809 0.0666 Uiso 1.0 4 calc R . .
H20 H 0.1831 0.0679 0.7864 0.0589 Uiso 1.0 4 calc R . .
H21A H 0.3579 0.1319 0.6400 0.0700 Uiso 1.0 4 calc R . .
H21B H 0.3350 0.0881 0.6559 0.0700 Uiso 1.0 4 calc R . .
H22 H 0.3618 0.0801 0.4281 0.0403 Uiso 1.0 4 calc R . .
H24A H 0.3871 0.0232 0.3602 0.0683 Uiso 1.0 4 calc R . .
H24B H 0.3522 0.0235 0.1912 0.0683 Uiso 1.0 4 calc R . .
H24C H 0.3191 -0.0117 0.2769 0.0683 Uiso 1.0 4 calc R . .
H25A H 0.0846 0.0346 0.4244 0.0676 Uiso 1.0 4 calc R . .
H25B H 0.2233 0.0345 0.5036 0.0676 Uiso 1.0 4 calc R . .
H25C H 0.1613 -0.0031 0.4352 0.0676 Uiso 1.0 4 calc R . .
H26A H 0.1033 -0.0100 0.1667 0.0737 Uiso 1.0 4 calc R . .
H26B H 0.1301 0.0232 0.0674 0.0737 Uiso 1.0 4 calc R . .
H26C H 0.0272 0.0278 0.1567 0.0737 Uiso 1.0 4 calc R . .
H27 H 0.0493 0.1751 0.2419 0.0522 Uiso 1.0 4 calc R . .
H28A H 0.3376 0.1775 0.1871 0.0437 Uiso 1.0 4 calc R . .
H28B H 0.2238 0.1504 0.1676 0.0437 Uiso 1.0 4 calc R . .
H29 H 0.4231 0.1433 0.4091 0.0411 Uiso 1.0 4 calc R . .
H30 H 0.2402 0.0807 0.1683 0.0370 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 Si2 2.3691(19) yes . .
Si1 Si3 2.365(3) yes . .
Si1 Si4 2.387(2) yes . .
Si1 O3 1.682(4) yes . .
Si2 C4 1.878(6) yes . .
Si2 C5 1.882(6) yes . .
Si2 C6 1.874(6) yes . .
Si3 C1 1.884(6) yes . .
Si3 C2 1.889(5) yes . .
Si3 C3 1.882(5) yes . .
Si4 C8 1.873(5) yes . .
Si4 C9 1.884(6) yes . .
Si4 C10 1.887(7) yes . .
O1 C30 1.432(6) yes . .
O2 C21 1.435(6) yes . .
O2 C22 1.441(7) yes . .
O3 C29 1.434(7) yes . .
C7 C16 1.367(10) yes . .
C7 C20 1.393(10) yes . .
C11 C12 1.390(7) yes . .
C11 C27 1.403(9) yes . .
C11 C28 1.519(8) yes . .
C12 C13 1.384(9) yes . .
C13 C14 1.385(11) yes . .
C14 C15 1.376(9) yes . .
C15 C27 1.386(9) yes . .
C16 C17 1.367(10) yes . .
C17 C18 1.394(11) yes . .
C18 C19 1.372(9) yes . .
C19 C20 1.370(9) yes . .
C19 C21 1.516(9) yes . .
C22 C29 1.533(8) yes . .
C22 C30 1.553(7) yes . .
C23 C24 1.542(9) yes . .
C23 C25 1.527(9) yes . .
C23 C26 1.535(8) yes . .
C23 C30 1.559(7) yes . .
C28 C29 1.549(7) yes . .
O1 H1 0.820 no . .
C1 H1A 0.960 no . .
C1 H1B 0.960 no . .
C1 H1C 0.960 no . .
C2 H2A 0.960 no . .
C2 H2B 0.960 no . .
C2 H2C 0.960 no . .
C3 H3A 0.960 no . .
C3 H3B 0.960 no . .
C3 H3C 0.960 no . .
C4 H4A 0.960 no . .
C4 H4B 0.960 no . .
C4 H4C 0.960 no . .
C5 H5A 0.960 no . .
C5 H5B 0.960 no . .
C5 H5C 0.960 no . .
C6 H6A 0.960 no . .
C6 H6B 0.960 no . .
C6 H6C 0.960 no . .
C7 H7 0.930 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C9 H9A 0.960 no . .
C9 H9B 0.960 no . .
C9 H9C 0.960 no . .
C10 H10A 0.960 no . .
C10 H10B 0.960 no . .
C10 H10C 0.960 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C22 H22 0.980 no . .
C24 H24A 0.960 no . .
C24 H24B 0.960 no . .
C24 H24C 0.960 no . .
C25 H25A 0.960 no . .
C25 H25B 0.960 no . .
C25 H25C 0.960 no . .
C26 H26A 0.960 no . .
C26 H26B 0.960 no . .
C26 H26C 0.960 no . .
C27 H27 0.930 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29 0.980 no . .
C30 H30 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Si2 Si1 Si3 110.32(8) yes . . .
Si2 Si1 Si4 112.20(8) yes . . .
Si2 Si1 O3 111.50(14) yes . . .
Si3 Si1 Si4 109.77(8) yes . . .
Si3 Si1 O3 100.07(14) yes . . .
Si4 Si1 O3 112.33(13) yes . . .
Si1 Si2 C4 107.77(18) yes . . .
Si1 Si2 C5 108.79(17) yes . . .
Si1 Si2 C6 114.74(18) yes . . .
C4 Si2 C5 108.8(3) yes . . .
C4 Si2 C6 108.7(3) yes . . .
C5 Si2 C6 107.9(3) yes . . .
Si1 Si3 C1 113.02(19) yes . . .
Si1 Si3 C2 111.69(19) yes . . .
Si1 Si3 C3 107.09(19) yes . . .
C1 Si3 C2 107.3(3) yes . . .
C1 Si3 C3 108.6(3) yes . . .
C2 Si3 C3 109.1(3) yes . . .
Si1 Si4 C8 109.96(19) yes . . .
Si1 Si4 C9 113.2(2) yes . . .
Si1 Si4 C10 109.7(2) yes . . .
C8 Si4 C9 109.2(3) yes . . .
C8 Si4 C10 108.6(3) yes . . .
C9 Si4 C10 105.9(3) yes . . .
C21 O2 C22 114.8(4) yes . . .
Si1 O3 C29 126.8(3) yes . . .
C16 C7 C20 118.8(7) yes . . .
C12 C11 C27 117.5(6) yes . . .
C12 C11 C28 121.5(6) yes . . .
C27 C11 C28 120.9(5) yes . . .
C11 C12 C13 121.2(6) yes . . .
C12 C13 C14 120.6(6) yes . . .
C13 C14 C15 119.0(7) yes . . .
C14 C15 C27 120.7(7) yes . . .
C7 C16 C17 120.6(7) yes . . .
C16 C17 C18 120.2(6) yes . . .
C17 C18 C19 119.6(6) yes . . .
C18 C19 C20 119.6(6) yes . . .
C18 C19 C21 119.5(6) yes . . .
C20 C19 C21 120.9(6) yes . . .
C7 C20 C19 121.1(6) yes . . .
O2 C21 C19 107.6(5) yes . . .
O2 C22 C29 111.9(4) yes . . .
O2 C22 C30 106.4(4) yes . . .
C29 C22 C30 114.0(4) yes . . .
C24 C23 C25 110.6(5) yes . . .
C24 C23 C26 107.1(5) yes . . .
C24 C23 C30 108.6(5) yes . . .
C25 C23 C26 109.4(5) yes . . .
C25 C23 C30 113.0(5) yes . . .
C26 C23 C30 107.9(4) yes . . .
C11 C27 C15 120.9(5) yes . . .
C11 C28 C29 115.1(4) yes . . .
O3 C29 C22 105.5(4) yes . . .
O3 C29 C28 109.7(4) yes . . .
C22 C29 C28 115.9(5) yes . . .
O1 C30 C22 109.6(4) yes . . .
O1 C30 C23 110.6(4) yes . . .
C22 C30 C23 114.2(4) yes . . .
C30 O1 H1 109.475 no . . .
Si3 C1 H1A 109.479 no . . .
Si3 C1 H1B 109.461 no . . .
Si3 C1 H1C 109.476 no . . .
H1A C1 H1B 109.471 no . . .
H1A C1 H1C 109.489 no . . .
H1B C1 H1C 109.451 no . . .
Si3 C2 H2A 109.470 no . . .
Si3 C2 H2B 109.458 no . . .
Si3 C2 H2C 109.468 no . . .
H2A C2 H2B 109.485 no . . .
H2A C2 H2C 109.472 no . . .
H2B C2 H2C 109.474 no . . .
Si3 C3 H3A 109.480 no . . .
Si3 C3 H3B 109.478 no . . .
Si3 C3 H3C 109.467 no . . .
H3A C3 H3B 109.473 no . . .
H3A C3 H3C 109.475 no . . .
H3B C3 H3C 109.455 no . . .
Si2 C4 H4A 109.468 no . . .
Si2 C4 H4B 109.474 no . . .
Si2 C4 H4C 109.466 no . . .
H4A C4 H4B 109.471 no . . .
H4A C4 H4C 109.460 no . . .
H4B C4 H4C 109.488 no . . .
Si2 C5 H5A 109.463 no . . .
Si2 C5 H5B 109.472 no . . .
Si2 C5 H5C 109.468 no . . .
H5A C5 H5B 109.483 no . . .
H5A C5 H5C 109.475 no . . .
H5B C5 H5C 109.466 no . . .
Si2 C6 H6A 109.478 no . . .
Si2 C6 H6B 109.473 no . . .
Si2 C6 H6C 109.463 no . . .
H6A C6 H6B 109.471 no . . .
H6A C6 H6C 109.479 no . . .
H6B C6 H6C 109.464 no . . .
C16 C7 H7 120.577 no . . .
C20 C7 H7 120.583 no . . .
Si4 C8 H8A 109.482 no . . .
Si4 C8 H8B 109.461 no . . .
Si4 C8 H8C 109.467 no . . .
H8A C8 H8B 109.480 no . . .
H8A C8 H8C 109.474 no . . .
H8B C8 H8C 109.464 no . . .
Si4 C9 H9A 109.474 no . . .
Si4 C9 H9B 109.475 no . . .
Si4 C9 H9C 109.467 no . . .
H9A C9 H9B 109.460 no . . .
H9A C9 H9C 109.483 no . . .
H9B C9 H9C 109.469 no . . .
Si4 C10 H10A 109.467 no . . .
Si4 C10 H10B 109.468 no . . .
Si4 C10 H10C 109.478 no . . .
H10A C10 H10B 109.465 no . . .
H10A C10 H10C 109.470 no . . .
H10B C10 H10C 109.479 no . . .
C11 C12 H12 119.379 no . . .
C13 C12 H12 119.381 no . . .
C12 C13 H13 119.701 no . . .
C14 C13 H13 119.709 no . . .
C13 C14 H14 120.496 no . . .
C15 C14 H14 120.504 no . . .
C14 C15 H15 119.629 no . . .
C27 C15 H15 119.624 no . . .
C7 C16 H16 119.679 no . . .
C17 C16 H16 119.691 no . . .
C16 C17 H17 119.877 no . . .
C18 C17 H17 119.878 no . . .
C17 C18 H18 120.194 no . . .
C19 C18 H18 120.201 no . . .
C7 C20 H20 119.440 no . . .
C19 C20 H20 119.458 no . . .
O2 C21 H21A 110.190 no . . .
O2 C21 H21B 110.215 no . . .
C19 C21 H21A 110.193 no . . .
C19 C21 H21B 110.215 no . . .
H21A C21 H21B 108.479 no . . .
O2 C22 H22 108.119 no . . .
C29 C22 H22 108.113 no . . .
C30 C22 H22 108.116 no . . .
C23 C24 H24A 109.470 no . . .
C23 C24 H24B 109.470 no . . .
C23 C24 H24C 109.476 no . . .
H24A C24 H24B 109.471 no . . .
H24A C24 H24C 109.473 no . . .
H24B C24 H24C 109.467 no . . .
C23 C25 H25A 109.466 no . . .
C23 C25 H25B 109.472 no . . .
C23 C25 H25C 109.479 no . . .
H25A C25 H25B 109.462 no . . .
H25A C25 H25C 109.473 no . . .
H25B C25 H25C 109.475 no . . .
C23 C26 H26A 109.477 no . . .
C23 C26 H26B 109.464 no . . .
C23 C26 H26C 109.462 no . . .
H26A C26 H26B 109.481 no . . .
H26A C26 H26C 109.483 no . . .
H26B C26 H26C 109.460 no . . .
C11 C27 H27 119.564 no . . .
C15 C27 H27 119.579 no . . .
C11 C28 H28A 108.504 no . . .
C11 C28 H28B 108.510 no . . .
C29 C28 H28A 108.503 no . . .
C29 C28 H28B 108.489 no . . .
H28A C28 H28B 107.519 no . . .
O3 C29 H29 108.518 no . . .
C22 C29 H29 108.523 no . . .
C28 C29 H29 108.507 no . . .
O1 C30 H30 107.373 no . . .
C22 C30 H30 107.379 no . . .
C23 C30 H30 107.361 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Si2 Si1 Si3 C1 -81.48(10) no . . . .
Si2 Si1 Si3 C2 39.65(11) no . . . .
Si2 Si1 Si3 C3 158.98(8) no . . . .
Si3 Si1 Si2 C4 42.47(10) no . . . .
Si3 Si1 Si2 C5 -75.40(11) no . . . .
Si3 Si1 Si2 C6 163.69(9) no . . . .
Si2 Si1 Si4 C8 -174.63(9) no . . . .
Si2 Si1 Si4 C9 -52.15(12) no . . . .
Si2 Si1 Si4 C10 65.95(11) no . . . .
Si4 Si1 Si2 C4 -80.26(10) no . . . .
Si4 Si1 Si2 C5 161.87(8) no . . . .
Si4 Si1 Si2 C6 40.96(13) no . . . .
Si2 Si1 O3 C29 50.5(3) no . . . .
O3 Si1 Si2 C4 152.73(14) no . . . .
O3 Si1 Si2 C5 34.86(16) no . . . .
O3 Si1 Si2 C6 -86.05(16) no . . . .
Si3 Si1 Si4 C8 62.32(11) no . . . .
Si3 Si1 Si4 C9 -175.19(8) no . . . .
Si3 Si1 Si4 C10 -57.09(10) no . . . .
Si4 Si1 Si3 C1 42.67(10) no . . . .
Si4 Si1 Si3 C2 163.79(8) no . . . .
Si4 Si1 Si3 C3 -76.87(10) no . . . .
Si3 Si1 O3 C29 167.2(3) no . . . .
O3 Si1 Si3 C1 160.96(13) no . . . .
O3 Si1 Si3 C2 -77.92(14) no . . . .
O3 Si1 Si3 C3 41.41(14) no . . . .
Si4 Si1 O3 C29 -76.4(3) no . . . .
O3 Si1 Si4 C8 -48.07(16) no . . . .
O3 Si1 Si4 C9 74.41(16) no . . . .
O3 Si1 Si4 C10 -167.49(14) no . . . .
C21 O2 C22 C29 -86.7(5) no . . . .
C21 O2 C22 C30 148.2(4) no . . . .
C22 O2 C21 C19 -173.0(4) no . . . .
Si1 O3 C29 C22 -139.0(3) no . . . .
Si1 O3 C29 C28 95.6(4) no . . . .
C16 C7 C20 C19 -0.5(8) no . . . .
C20 C7 C16 C17 -0.2(8) no . . . .
C12 C11 C27 C15 -0.5(8) no . . . .
C27 C11 C12 C13 1.1(8) no . . . .
C12 C11 C28 C29 65.6(6) no . . . .
C28 C11 C12 C13 178.6(4) no . . . .
C27 C11 C28 C29 -116.9(5) no . . . .
C28 C11 C27 C15 -178.1(4) no . . . .
C11 C12 C13 C14 -0.2(9) no . . . .
C12 C13 C14 C15 -1.3(9) no . . . .
C13 C14 C15 C27 1.9(9) no . . . .
C14 C15 C27 C11 -1.0(9) no . . . .
C7 C16 C17 C18 1.3(9) no . . . .
C16 C17 C18 C19 -1.6(9) no . . . .
C17 C18 C19 C20 0.9(8) no . . . .
C17 C18 C19 C21 178.4(5) no . . . .
C18 C19 C20 C7 0.2(8) no . . . .
C18 C19 C21 O2 -78.5(6) no . . . .
C20 C19 C21 O2 99.0(6) no . . . .
C21 C19 C20 C7 -177.3(4) no . . . .
O2 C22 C29 O3 174.6(3) no . . . .
O2 C22 C29 C28 -63.8(5) no . . . .
O2 C22 C30 O1 33.3(5) no . . . .
O2 C22 C30 C23 -91.5(5) no . . . .
C29 C22 C30 O1 -90.5(5) no . . . .
C29 C22 C30 C23 144.7(4) no . . . .
C30 C22 C29 O3 -64.6(5) no . . . .
C30 C22 C29 C28 57.0(6) no . . . .
C24 C23 C30 O1 169.9(4) no . . . .
C24 C23 C30 C22 -65.9(6) no . . . .
C25 C23 C30 O1 -67.0(5) no . . . .
C25 C23 C30 C22 57.2(6) no . . . .
C26 C23 C30 O1 54.1(6) no . . . .
C26 C23 C30 C22 178.3(5) no . . . .
C11 C28 C29 O3 -165.8(4) no . . . .
C11 C28 C29 C22 74.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 2.564(5) no . .
O1 C25 3.062(7) no . .
O1 C26 2.841(7) no . .
O1 C27 3.468(6) no . .
O1 C28 3.241(6) no . .
O1 C29 3.298(6) no . .
O2 C11 3.115(6) no . .
O2 C18 3.088(8) no . .
O2 C20 3.284(7) no . .
O2 C23 3.285(6) no . .
O2 C25 3.164(7) no . .
O2 C27 3.429(6) no . .
O2 C28 3.103(6) no . .
O3 C3 3.440(7) no . .
O3 C30 2.955(7) no . .
C7 C18 2.766(10) no . .
C11 C14 2.810(10) no . .
C11 C22 3.316(7) no . .
C12 C15 2.757(10) no . .
C12 C29 3.227(8) no . .
C13 C27 2.757(8) no . .
C16 C19 2.761(9) no . .
C17 C20 2.737(9) no . .
C21 C29 3.216(8) no . .
C22 C24 3.110(8) no . .
C22 C25 3.101(8) no . .
C28 C30 3.141(7) no . .
O1 C4 3.505(7) no . 1_455
O1 C7 3.409(7) no . 1_554
C4 O1 3.505(7) no . 1_655
C7 O1 3.409(7) no . 1_556
C26 C26 3.597(8) no . 3_555
Si1 H2C 3.5915 no . .
Si1 H3A 3.5412 no . .
Si1 H3B 3.4681 no . .
Si1 H4C 3.3100 no . .
Si1 H5B 3.5163 no . .
Si1 H5C 3.5882 no . .
Si1 H8A 3.5861 no . .
Si1 H8C 3.5883 no . .
Si1 H10C 3.5122 no . .
Si1 H28A 3.2977 no . .
Si1 H29 2.8178 no . .
Si2 H29 3.2428 no . .
Si3 H4C 3.3619 no . .
Si4 H28A 3.2217 no . .
O1 H22 3.2120 no . .
O1 H25A 2.7689 no . .
O1 H25B 3.3854 no . .
O1 H26B 3.0565 no . .
O1 H26C 2.5209 no . .
O1 H27 2.8791 no . .
O1 H28B 2.6249 no . .
O2 H1 2.0663 no . .
O2 H18 3.0790 no . .
O2 H20 3.4001 no . .
O2 H25A 3.1198 no . .
O2 H25B 2.7014 no . .
O2 H27 3.5120 no . .
O2 H28B 3.2699 no . .
O2 H29 2.6508 no . .
O2 H30 3.1772 no . .
O3 H3B 3.0173 no . .
O3 H5C 3.4499 no . .
O3 H8C 3.5705 no . .
O3 H22 2.5024 no . .
O3 H24A 3.5151 no . .
O3 H24B 3.3580 no . .
O3 H28A 2.5208 no . .
O3 H28B 2.7188 no . .
O3 H30 2.5232 no . .
C1 H2A 3.1109 no . .
C1 H2C 3.2488 no . .
C1 H3A 3.1871 no . .
C1 H3C 3.2145 no . .
C1 H4C 3.3204 no . .
C1 H10C 2.8990 no . .
C2 H1B 3.1816 no . .
C2 H1C 3.1709 no . .
C2 H3B 3.2550 no . .
C2 H3C 3.1766 no . .
C2 H4C 3.4085 no . .
C2 H5B 3.2692 no . .
C3 H1A 3.2236 no . .
C3 H1B 3.1788 no . .
C3 H2A 3.2661 no . .
C3 H2B 3.1692 no . .
C3 H8A 3.5125 no . .
C3 H24B 3.4228 no . .
C4 H1C 3.4741 no . .
C4 H2C 3.3895 no . .
C4 H5A 3.1931 no . .
C4 H5B 3.2138 no . .
C4 H6A 3.1926 no . .
C4 H6B 3.1934 no . .
C5 H2C 3.5080 no . .
C5 H4A 3.0298 no . .
C5 H4C 3.4165 no . .
C5 H6B 3.1600 no . .
C5 H6C 3.1935 no . .
C5 H22 3.3874 no . .
C5 H29 3.3977 no . .
C6 H4A 3.3849 no . .
C6 H4B 3.0356 no . .
C6 H5A 3.1715 no . .
C6 H5C 3.1851 no . .
C6 H9B 3.1060 no . .
C6 H29 3.4545 no . .
C7 H17 3.2125 no . .
C8 H3A 3.4442 no . .
C8 H9A 3.2636 no . .
C8 H9C 3.1586 no . .
C8 H10B 3.1253 no . .
C8 H10C 3.2780 no . .
C8 H28A 3.2908 no . .
C9 H6A 3.3309 no . .
C9 H8B 3.1725 no . .
C9 H8C 3.2433 no . .
C9 H10A 3.0870 no . .
C9 H10B 3.2028 no . .
C9 H12 3.4721 no . .
C9 H28A 3.1381 no . .
C10 H1A 3.0970 no . .
C10 H8A 3.1975 no . .
C10 H8B 3.1941 no . .
C10 H9A 3.0661 no . .
C10 H9B 3.2253 no . .
C11 H1 3.4665 no . .
C11 H13 3.2505 no . .
C11 H15 3.2613 no . .
C11 H18 3.4651 no . .
C11 H29 2.7007 no . .
C12 H9C 3.3290 no . .
C12 H14 3.2455 no . .
C12 H18 3.1350 no . .
C12 H21A 3.5062 no . .
C12 H27 3.2308 no . .
C12 H28A 2.7474 no . .
C12 H28B 3.3056 no . .
C12 H29 2.8914 no . .
C13 H15 3.2199 no . .
C13 H18 2.8358 no . .
C14 H12 3.2389 no . .
C14 H18 2.8911 no . .
C14 H27 3.2349 no . .
C15 H13 3.2189 no . .
C15 H18 3.2449 no . .
C16 H18 3.2317 no . .
C16 H20 3.2142 no . .
C17 H7 3.2168 no . .
C18 H16 3.2324 no . .
C18 H20 3.2069 no . .
C18 H21A 2.6480 no . .
C18 H21B 3.2706 no . .
C19 H7 3.2436 no . .
C19 H17 3.2284 no . .
C20 H16 3.2193 no . .
C20 H18 3.2110 no . .
C20 H21A 3.2237 no . .
C20 H21B 2.5955 no . .
C21 H1 3.4295 no . .
C21 H5C 3.3345 no . .
C21 H18 2.6376 no . .
C21 H20 2.6514 no . .
C21 H22 2.4536 no . .
C21 H25B 3.0237 no . .
C21 H29 2.9600 no . .
C22 H1 2.4118 no . .
C22 H5C 3.3496 no . .
C22 H21A 2.6907 no . .
C22 H21B 2.5951 no . .
C22 H24A 2.8344 no . .
C22 H24B 3.2998 no . .
C22 H25A 3.3808 no . .
C22 H25B 2.7593 no . .
C22 H28A 3.3999 no . .
C22 H28B 2.7183 no . .
C23 H1 2.8165 no . .
C23 H22 2.5911 no . .
C24 H2B 3.1891 no . .
C24 H3B 3.5378 no . .
C24 H22 2.6724 no . .
C24 H25A 3.3497 no . .
C24 H25B 2.7219 no . .
C24 H25C 2.6841 no . .
C24 H26A 2.6420 no . .
C24 H26B 2.6442 no . .
C24 H26C 3.3146 no . .
C24 H30 2.6178 no . .
C25 H1 3.0248 no . .
C25 H21B 3.4292 no . .
C25 H22 2.9478 no . .
C25 H24A 2.6722 no . .
C25 H24B 3.3458 no . .
C25 H24C 2.7417 no . .
C25 H26A 2.6791 no . .
C25 H26B 3.3290 no . .
C25 H26C 2.6776 no . .
C25 H30 3.3857 no . .
C26 H1 3.3891 no . .
C26 H24A 3.3114 no . .
C26 H24B 2.6880 no . .
C26 H24C 2.6032 no . .
C26 H25A 2.6736 no . .
C26 H25B 3.3307 no . .
C26 H25C 2.6792 no . .
C26 H30 2.6756 no . .
C27 H1 3.1369 no . .
C27 H12 3.2317 no . .
C27 H14 3.2419 no . .
C27 H18 3.5022 no . .
C27 H28A 3.1531 no . .
C27 H28B 2.5658 no . .
C28 H1 3.3286 no . .
C28 H8C 3.4122 no . .
C28 H9C 3.2723 no . .
C28 H12 2.6830 no . .
C28 H22 3.4236 no . .
C28 H27 2.6892 no . .
C28 H30 2.9810 no . .
C29 H1 3.3630 no . .
C29 H5C 3.3262 no . .
C29 H12 3.0965 no . .
C29 H21A 3.0088 no . .
C29 H21B 3.5736 no . .
C29 H30 2.5636 no . .
C30 H24A 2.7600 no . .
C30 H24B 2.6210 no . .
C30 H24C 3.3474 no . .
C30 H25A 2.7629 no . .
C30 H25B 2.7535 no . .
C30 H25C 3.3920 no . .
C30 H26A 3.3394 no . .
C30 H26B 2.6443 no . .
C30 H26C 2.6962 no . .
C30 H28B 2.7271 no . .
C30 H29 3.4122 no . .
H1 H22 3.1957 no . .
H1 H25A 2.5952 no . .
H1 H25B 3.2040 no . .
H1 H26C 3.0102 no . .
H1 H27 2.6585 no . .
H1 H28B 2.8852 no . .
H1 H30 2.5923 no . .
H1A H3A 3.0595 no . .
H1A H3C 3.4792 no . .
H1A H8A 3.4259 no . .
H1A H10C 2.1991 no . .
H1B H2A 2.9574 no . .
H1B H2C 3.5045 no . .
H1B H3A 3.3778 no . .
H1B H3C 3.0412 no . .
H1C H2A 3.2965 no . .
H1C H2C 3.0904 no . .
H1C H4C 2.6005 no . .
H1C H10C 2.8986 no . .
H2A H3B 3.5665 no . .
H2A H3C 3.0834 no . .
H2B H3B 3.0641 no . .
H2B H3C 3.3204 no . .
H2B H5B 3.0411 no . .
H2B H24A 2.8524 no . .
H2B H24B 2.7757 no . .
H2B H24C 3.4735 no . .
H2C H4C 2.7062 no . .
H2C H5B 2.7352 no . .
H3A H8A 2.6895 no . .
H3A H8C 3.5328 no . .
H3B H24B 2.5956 no . .
H3B H30 3.1041 no . .
H4A H5A 2.8881 no . .
H4A H5B 3.1749 no . .
H4A H6B 3.2632 no . .
H4B H6A 2.8995 no . .
H4B H6B 3.1766 no . .
H4B H10A 3.2596 no . .
H4C H5B 3.3111 no . .
H5A H6B 2.9968 no . .
H5A H6C 3.4178 no . .
H5B H22 3.3494 no . .
H5B H24A 3.5161 no . .
H5C H6B 3.3897 no . .
H5C H6C 3.0461 no . .
H5C H21A 2.9250 no . .
H5C H21B 2.9494 no . .
H5C H22 2.6660 no . .
H5C H29 2.7715 no . .
H6A H9B 2.4448 no . .
H6C H9B 3.0551 no . .
H6C H12 3.0663 no . .
H6C H29 2.8349 no . .
H7 H16 2.3010 no . .
H7 H20 2.3236 no . .
H8A H10B 3.3205 no . .
H8A H10C 3.1345 no . .
H8B H9A 3.0851 no . .
H8B H9C 3.3138 no . .
H8B H10B 2.9710 no . .
H8B H10C 3.5309 no . .
H8C H9A 3.5612 no . .
H8C H9C 3.0493 no . .
H8C H28A 2.6055 no . .
H8C H28B 3.4106 no . .
H9A H10A 3.1701 no . .
H9A H10B 2.9688 no . .
H9B H10A 3.0140 no . .
H9B H10B 3.5520 no . .
H9B H12 3.3196 no . .
H9B H28A 3.5925 no . .
H9C H12 2.7754 no . .
H9C H28A 2.4342 no . .
H12 H13 2.3013 no . .
H12 H21A 3.4769 no . .
H12 H28A 2.6875 no . .
H12 H28B 3.5905 no . .
H12 H29 2.5577 no . .
H13 H14 2.3179 no . .
H13 H18 3.1746 no . .
H14 H15 2.3084 no . .
H14 H17 3.5574 no . .
H14 H18 3.2432 no . .
H15 H27 2.3052 no . .
H16 H17 2.2914 no . .
H17 H18 2.3249 no . .
H18 H21A 2.5112 no . .
H18 H21B 3.5330 no . .
H20 H21A 3.4507 no . .
H20 H21B 2.3997 no . .
H20 H25A 3.5753 no . .
H20 H25B 3.0455 no . .
H21A H22 2.7197 no . .
H21A H29 2.4781 no . .
H21B H22 2.2593 no . .
H21B H25B 2.5376 no . .
H21B H29 3.3420 no . .
H22 H24A 2.1391 no . .
H22 H24B 2.9869 no . .
H22 H24C 3.5271 no . .
H22 H25A 3.4665 no . .
H22 H25B 2.4327 no . .
H22 H29 2.3447 no . .
H22 H30 2.5497 no . .
H24A H25A 3.5623 no . .
H24A H25B 2.5202 no . .
H24A H25C 2.8994 no . .
H24A H26A 3.5009 no . .
H24A H26B 3.5419 no . .
H24A H30 2.9705 no . .
H24B H25B 3.5699 no . .
H24B H25C 3.5750 no . .
H24B H26A 2.9705 no . .
H24B H26B 2.5009 no . .
H24B H26C 3.5601 no . .
H24B H30 2.3521 no . .
H24C H25A 3.5964 no . .
H24C H25B 3.0587 no . .
H24C H25C 2.5543 no . .
H24C H26A 2.4081 no . .
H24C H26B 2.8498 no . .
H24C H26C 3.4940 no . .
H24C H30 3.4691 no . .
H25A H26A 2.9473 no . .
H25A H26B 3.5489 no . .
H25A H26C 2.4954 no . .
H25B H26A 3.5563 no . .
H25B H26C 3.5525 no . .
H25C H26A 2.5032 no . .
H25C H26B 3.5539 no . .
H25C H26C 2.9533 no . .
H26A H30 3.5352 no . .
H26B H30 2.4539 no . .
H26C H30 2.9964 no . .
H27 H28A 3.3528 no . .
H27 H28B 2.3634 no . .
H28A H29 2.4389 no . .
H28A H30 3.5690 no . .
H28B H29 2.8439 no . .
H28B H30 2.4595 no . .
H29 H30 3.5007 no . .
O1 H1C 2.7150 no . 1_455
O1 H4B 3.3499 no . 1_455
O1 H4C 2.9236 no . 1_455
O1 H7 2.9721 no . 1_554
O1 H16 3.3555 no . 1_554
O2 H4A 3.5631 no . 1_455
O2 H4B 3.5276 no . 1_455
C1 H5A 3.2230 no . 1_554
C1 H7 3.1554 no . 1_654
C1 H16 3.1766 no . 1_654
C1 H26A 3.5138 no . 3_655
C1 H26C 3.3809 no . 1_655
C2 H3C 3.4053 no . 3_655
C2 H25B 3.4643 no . 3_656
C2 H25C 3.5062 no . 3_656
C3 H2A 3.5357 no . 3_655
C3 H21B 3.1778 no . 1_554
C4 H1 2.8448 no . 1_655
C5 H1A 3.5877 no . 1_556
C5 H24C 3.0524 no . 3_656
C6 H9A 3.2063 no . 4_555
C7 H1B 3.5748 no . 1_456
C7 H1C 3.5307 no . 1_456
C7 H4A 3.2558 no . 1_455
C7 H26B 3.2754 no . 1_556
C7 H28B 3.4490 no . 1_556
C7 H30 3.1245 no . 1_556
C8 H21A 3.2953 no . 1_554
C9 H8B 3.1106 no . 4_555
C9 H12 3.5864 no . 4_554
C9 H13 3.2383 no . 4_554
C10 H15 3.3920 no . 1_655
C10 H16 3.2617 no . 1_654
C10 H27 3.3095 no . 1_655
C11 H13 3.2822 no . 4_554
C11 H14 3.4529 no . 4_554
C12 H13 3.5151 no . 4_554
C13 H8C 3.5683 no . 4_555
C13 H9C 3.2490 no . 4_555
C13 H17 3.4825 no . 4_554
C13 H28A 3.4607 no . 4_555
C14 H17 2.9198 no . 4_554
C15 H4B 3.0810 no . 1_455
C15 H10A 3.0573 no . 1_455
C15 H14 3.4952 no . 4_554
C15 H17 3.3426 no . 4_554
C16 H1A 3.3448 no . 1_456
C16 H1C 3.5619 no . 1_456
C16 H4A 3.4177 no . 1_455
C16 H6B 3.4435 no . 1_455
C16 H10C 3.4127 no . 1_456
C16 H28B 3.1338 no . 1_556
C17 H4A 3.5182 no . 1_455
C17 H6B 3.4353 no . 1_455
C17 H14 3.5119 no . 4_555
C17 H28B 3.4656 no . 1_556
C18 H4A 3.4423 no . 1_455
C18 H4B 3.5198 no . 1_455
C18 H8C 3.1183 no . 1_556
C19 H3A 3.5267 no . 1_556
C19 H4A 3.2857 no . 1_455
C19 H8C 3.4263 no . 1_556
C20 H3B 3.4997 no . 1_556
C20 H4A 3.1828 no . 1_455
C20 H30 3.5180 no . 1_556
C21 H3A 3.0969 no . 1_556
C21 H8A 3.3815 no . 1_556
C24 H3C 3.2737 no . 3_655
C24 H5B 3.3598 no . 3_656
C25 H2C 3.3304 no . 3_656
C26 H1B 3.2666 no . 3_655
C26 H7 3.1554 no . 1_554
C26 H26A 3.4512 no . 3_555
C26 H26B 3.3324 no . 3_555
C26 H26C 3.4179 no . 3_555
C27 H4B 3.0885 no . 1_455
C27 H10A 3.1342 no . 1_455
C27 H14 3.0941 no . 4_554
C28 H13 3.2912 no . 4_554
C30 H7 3.3816 no . 1_554
H1 C4 2.8448 no . 1_455
H1 H1C 2.9514 no . 1_455
H1 H4A 3.0114 no . 1_455
H1 H4B 2.6594 no . 1_455
H1 H4C 2.4131 no . 1_455
H1A C5 3.5877 no . 1_554
H1A C16 3.3448 no . 1_654
H1A H5A 2.7228 no . 1_554
H1A H7 3.2024 no . 1_654
H1A H16 2.6600 no . 1_654
H1B C7 3.5748 no . 1_654
H1B C26 3.2666 no . 3_655
H1B H5A 2.8657 no . 1_554
H1B H7 2.8565 no . 1_654
H1B H16 3.4801 no . 1_654
H1B H24B 3.5809 no . 3_655
H1B H24C 2.9457 no . 3_655
H1B H26A 2.5815 no . 3_655
H1B H26B 3.1287 no . 3_655
H1B H26C 3.0737 no . 1_655
H1C O1 2.7150 no . 1_655
H1C C7 3.5307 no . 1_654
H1C C16 3.5619 no . 1_654
H1C H1 2.9514 no . 1_655
H1C H7 2.8862 no . 1_654
H1C H16 2.9384 no . 1_654
H1C H26C 2.8247 no . 1_655
H2A C3 3.5357 no . 3_655
H2A H3B 3.1149 no . 3_655
H2A H3C 3.0912 no . 3_655
H2A H20 2.9903 no . 3_656
H2A H24B 3.5115 no . 3_655
H2A H25B 3.4442 no . 3_656
H2A H26B 3.3380 no . 3_655
H2B H3C 2.8685 no . 3_655
H2B H25B 3.3256 no . 3_656
H2B H25C 3.5628 no . 3_656
H2C C25 3.3304 no . 3_656
H2C H25B 3.0628 no . 3_656
H2C H25C 2.7477 no . 3_656
H3A C19 3.5267 no . 1_554
H3A C21 3.0969 no . 1_554
H3A H5A 3.5384 no . 1_554
H3A H5C 3.1848 no . 1_554
H3A H20 3.4312 no . 1_554
H3A H21A 3.0138 no . 1_554
H3A H21B 2.5133 no . 1_554
H3B C20 3.4997 no . 1_554
H3B H2A 3.1149 no . 3_655
H3B H20 3.0866 no . 1_554
H3B H21B 3.3144 no . 1_554
H3C C2 3.4053 no . 3_655
H3C C24 3.2737 no . 3_655
H3C H2A 3.0912 no . 3_655
H3C H2B 2.8685 no . 3_655
H3C H3C 3.5365 no . 3_655
H3C H21B 3.2459 no . 1_554
H3C H24B 2.8819 no . 3_655
H3C H24C 2.8592 no . 3_655
H4A O2 3.5631 no . 1_655
H4A C7 3.2558 no . 1_655
H4A C16 3.4177 no . 1_655
H4A C17 3.5182 no . 1_655
H4A C18 3.4423 no . 1_655
H4A C19 3.2857 no . 1_655
H4A C20 3.1828 no . 1_655
H4A H1 3.0114 no . 1_655
H4A H20 3.5820 no . 1_655
H4A H25A 3.3737 no . 1_655
H4B O1 3.3499 no . 1_655
H4B O2 3.5276 no . 1_655
H4B C15 3.0810 no . 1_655
H4B C18 3.5198 no . 1_655
H4B C27 3.0885 no . 1_655
H4B H1 2.6594 no . 1_655
H4B H15 2.8279 no . 1_655
H4B H27 2.8301 no . 1_655
H4C O1 2.9236 no . 1_655
H4C H1 2.4131 no . 1_655
H4C H25A 3.2219 no . 1_655
H5A C1 3.2230 no . 1_556
H5A H1A 2.7228 no . 1_556
H5A H1B 2.8657 no . 1_556
H5A H3A 3.5384 no . 1_556
H5A H24C 2.8102 no . 3_656
H5A H25C 3.5467 no . 3_656
H5A H26A 3.5642 no . 3_656
H5B C24 3.3598 no . 3_656
H5B H24A 3.3719 no . 3_656
H5B H24C 2.5916 no . 3_656
H5B H25C 2.9004 no . 3_656
H5C H3A 3.1848 no . 1_556
H5C H24C 3.2954 no . 3_656
H6A H9A 3.1043 no . 4_555
H6A H10B 3.4202 no . 4_555
H6A H15 3.0269 no . 1_655
H6B C16 3.4435 no . 1_655
H6B C17 3.4353 no . 1_655
H6B H9A 3.3594 no . 4_555
H6B H10B 3.4958 no . 1_556
H6B H10C 3.4539 no . 1_556
H6B H16 3.2495 no . 1_655
H6B H17 3.2521 no . 1_655
H6C H8A 3.4621 no . 1_556
H6C H9A 2.6641 no . 4_555
H7 O1 2.9721 no . 1_556
H7 C1 3.1554 no . 1_456
H7 C26 3.1554 no . 1_556
H7 C30 3.3816 no . 1_556
H7 H1A 3.2024 no . 1_456
H7 H1B 2.8565 no . 1_456
H7 H1C 2.8862 no . 1_456
H7 H26A 2.9569 no . 3_556
H7 H26B 2.5641 no . 1_556
H7 H26C 2.9358 no . 1_556
H7 H30 2.9131 no . 1_556
H8A C21 3.3815 no . 1_554
H8A H6C 3.4621 no . 1_554
H8A H21A 2.6470 no . 1_554
H8A H21B 3.5569 no . 1_554
H8B C9 3.1106 no . 4_554
H8B H9A 3.0177 no . 4_554
H8B H9B 2.9748 no . 4_554
H8B H9C 2.8130 no . 4_554
H8B H12 3.2596 no . 4_554
H8B H13 3.5840 no . 4_554
H8B H18 3.5968 no . 1_554
H8B H21A 3.5183 no . 1_554
H8C C13 3.5683 no . 4_554
H8C C18 3.1183 no . 1_554
H8C C19 3.4263 no . 1_554
H8C H13 3.0735 no . 4_554
H8C H18 3.0534 no . 1_554
H8C H21A 3.2544 no . 1_554
H9A C6 3.2063 no . 4_554
H9A H6A 3.1043 no . 4_554
H9A H6B 3.3594 no . 4_554
H9A H6C 2.6641 no . 4_554
H9A H8B 3.0177 no . 4_555
H9A H9B 3.5560 no . 4_554
H9A H12 3.0595 no . 4_554
H9A H13 3.3480 no . 4_554
H9B H8B 2.9748 no . 4_555
H9B H9A 3.5560 no . 4_555
H9B H10B 3.1419 no . 4_555
H9C C13 3.2490 no . 4_554
H9C H8B 2.8130 no . 4_555
H9C H12 3.2852 no . 4_554
H9C H13 2.4243 no . 4_554
H10A C15 3.0573 no . 1_655
H10A C27 3.1342 no . 1_655
H10A H15 2.4397 no . 1_655
H10A H16 3.4373 no . 1_654
H10A H27 2.6001 no . 1_655
H10B H6A 3.4202 no . 4_554
H10B H6B 3.4958 no . 1_554
H10B H9B 3.1419 no . 4_554
H10B H16 3.4195 no . 1_654
H10C C16 3.4127 no . 1_654
H10C H6B 3.4539 no . 1_554
H10C H16 2.5023 no . 1_654
H10C H27 3.2257 no . 1_655
H12 C9 3.5864 no . 4_555
H12 H8B 3.2596 no . 4_555
H12 H9A 3.0595 no . 4_555
H12 H9C 3.2852 no . 4_555
H13 C9 3.2383 no . 4_555
H13 C11 3.2822 no . 4_555
H13 C12 3.5151 no . 4_555
H13 C28 3.2912 no . 4_555
H13 H8B 3.5840 no . 4_555
H13 H8C 3.0735 no . 4_555
H13 H9A 3.3480 no . 4_555
H13 H9C 2.4243 no . 4_555
H13 H28A 2.6157 no . 4_555
H13 H28B 3.5504 no . 4_555
H14 C11 3.4529 no . 4_555
H14 C15 3.4952 no . 4_555
H14 C17 3.5119 no . 4_554
H14 C27 3.0941 no . 4_555
H14 H17 2.7883 no . 4_554
H14 H27 3.1134 no . 4_555
H15 C10 3.3920 no . 1_455
H15 H4B 2.8279 no . 1_455
H15 H6A 3.0269 no . 1_455
H15 H10A 2.4397 no . 1_455
H15 H17 3.4700 no . 4_554
H16 O1 3.3555 no . 1_556
H16 C1 3.1766 no . 1_456
H16 C10 3.2617 no . 1_456
H16 H1A 2.6600 no . 1_456
H16 H1B 3.4801 no . 1_456
H16 H1C 2.9384 no . 1_456
H16 H6B 3.2495 no . 1_455
H16 H10A 3.4373 no . 1_456
H16 H10B 3.4195 no . 1_456
H16 H10C 2.5023 no . 1_456
H16 H27 3.0818 no . 1_556
H16 H28B 3.2133 no . 1_556
H17 C13 3.4825 no . 4_555
H17 C14 2.9198 no . 4_555
H17 C15 3.3426 no . 4_555
H17 H6B 3.2521 no . 1_455
H17 H14 2.7883 no . 4_555
H17 H15 3.4700 no . 4_555
H18 H8B 3.5968 no . 1_556
H18 H8C 3.0534 no . 1_556
H20 H2A 2.9903 no . 3_656
H20 H3A 3.4312 no . 1_556
H20 H3B 3.0866 no . 1_556
H20 H4A 3.5820 no . 1_455
H20 H26B 3.2521 no . 1_556
H20 H30 3.5715 no . 1_556
H21A C8 3.2953 no . 1_556
H21A H3A 3.0138 no . 1_556
H21A H8A 2.6470 no . 1_556
H21A H8B 3.5183 no . 1_556
H21A H8C 3.2544 no . 1_556
H21B C3 3.1778 no . 1_556
H21B H3A 2.5133 no . 1_556
H21B H3B 3.3144 no . 1_556
H21B H3C 3.2459 no . 1_556
H21B H8A 3.5569 no . 1_556
H24A H5B 3.3719 no . 3_656
H24B H1B 3.5809 no . 3_655
H24B H2A 3.5115 no . 3_655
H24B H3C 2.8819 no . 3_655
H24C C5 3.0524 no . 3_656
H24C H1B 2.9457 no . 3_655
H24C H3C 2.8592 no . 3_655
H24C H5A 2.8102 no . 3_656
H24C H5B 2.5916 no . 3_656
H24C H5C 3.2954 no . 3_656
H25A H4A 3.3737 no . 1_455
H25A H4C 3.2219 no . 1_455
H25A H25A 3.5549 no . 3_556
H25A H25C 3.4622 no . 3_556
H25B C2 3.4643 no . 3_656
H25B H2A 3.4442 no . 3_656
H25B H2B 3.3256 no . 3_656
H25B H2C 3.0628 no . 3_656
H25C C2 3.5062 no . 3_656
H25C H2B 3.5628 no . 3_656
H25C H2C 2.7477 no . 3_656
H25C H5A 3.5467 no . 3_656
H25C H5B 2.9004 no . 3_656
H25C H25A 3.4622 no . 3_556
H26A C1 3.5138 no . 3_655
H26A C26 3.4512 no . 3_555
H26A H1B 2.5815 no . 3_655
H26A H5A 3.5642 no . 3_656
H26A H7 2.9569 no . 3_556
H26A H26A 3.5671 no . 3_555
H26A H26B 3.0758 no . 3_555
H26A H26C 3.1683 no . 3_555
H26B C7 3.2754 no . 1_554
H26B C26 3.3324 no . 3_555
H26B H1B 3.1287 no . 3_655
H26B H2A 3.3380 no . 3_655
H26B H7 2.5641 no . 1_554
H26B H20 3.2521 no . 1_554
H26B H26A 3.0758 no . 3_555
H26B H26B 3.3336 no . 3_555
H26B H26C 3.0386 no . 3_555
H26C C1 3.3809 no . 1_455
H26C C26 3.4179 no . 3_555
H26C H1B 3.0737 no . 1_455
H26C H1C 2.8247 no . 1_455
H26C H7 2.9358 no . 1_554
H26C H26A 3.1683 no . 3_555
H26C H26B 3.0386 no . 3_555
H26C H26C 3.5026 no . 3_555
H27 C10 3.3095 no . 1_455
H27 H4B 2.8301 no . 1_455
H27 H10A 2.6001 no . 1_455
H27 H10C 3.2257 no . 1_455
H27 H14 3.1134 no . 4_554
H27 H16 3.0818 no . 1_554
H28A C13 3.4607 no . 4_554
H28A H13 2.6157 no . 4_554
H28B C7 3.4490 no . 1_554
H28B C16 3.1338 no . 1_554
H28B C17 3.4656 no . 1_554
H28B H13 3.5504 no . 4_554
H28B H16 3.2133 no . 1_554
H30 C7 3.1245 no . 1_554
H30 C20 3.5180 no . 1_554
H30 H7 2.9131 no . 1_554
H30 H20 3.5715 no . 1_554

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 . . . 2.564(5) 0.820 2.066 118.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
(3R,4S,5S)-4-benzyloxy-2,2-dimethyl-5-tris(trimethylsilyl)siloxy-6-phenylhex-1-en-3-ol
_chemical_name_common            1,2,3-triol
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    'Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wafa
_database_code_depnum_ccdc_archive 'CCDC 1409680'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H64 O3 Si8'
_chemical_formula_moiety         'C24 H64 O3 Si8'
_chemical_formula_weight         625.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.614(19)
_cell_length_b                   18.221(19)
_cell_length_c                   14.051(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.69(2)
_cell_angle_gamma                90.0000
_cell_volume                     4095(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5092
_cell_measurement_theta_min      5.90
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376.00
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.945

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            41388
_diffrn_reflns_av_R_equivalents  0.2671
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_full        27.76
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9468
_reflns_number_gt                3829
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.2228
_refine_ls_wR_factor_ref         0.5310
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9468
_refine_ls_number_parameters     306
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75105(16) 0.40223(14) 0.55622(18) 0.0469(8) Uani 1.0 4 d . . .
Si2 Si 0.73608(16) 0.60305(15) 0.90206(18) 0.0490(8) Uani 1.0 4 d . . .
Si3 Si 0.6317(3) 0.33456(18) 0.5541(3) 0.0730(11) Uani 1.0 4 d . . .
Si4 Si 0.7404(3) 0.4552(2) 0.4024(3) 0.0848(12) Uani 1.0 4 d . . .
Si5 Si 0.8686(3) 0.3296(3) 0.6087(5) 0.1220(19) Uani 1.0 4 d . . .
Si15 Si 0.7057(4) 0.7278(3) 0.8734(4) 0.1193(18) Uani 1.0 4 d . . .
Si16 Si 0.6243(4) 0.5471(4) 0.9416(4) 0.131(2) Uani 1.0 4 d . . .
Si19 Si 0.8566(4) 0.5955(5) 1.0276(4) 0.164(3) Uani 1.0 4 d . . .
O7 O 0.7558(5) 0.5627(4) 0.8050(5) 0.066(2) Uani 1.0 4 d . . .
O17 O 0.5941(11) 0.5671(9) 0.7008(12) 0.169(6) Uiso 1.0 4 d . . .
O37 O 0.7528(5) 0.4671(4) 0.6424(5) 0.068(2) Uani 1.0 4 d . . .
C6 C 0.730(3) 0.3789(12) 0.3079(15) 0.230(16) Uani 1.0 4 d . . .
C8 C 0.6037(14) 0.2690(13) 0.444(2) 0.213(13) Uani 1.0 4 d . . .
C9 C 0.5208(14) 0.588(3) 0.877(3) 0.35(3) Uani 1.0 4 d . . .
C10 C 0.5432(12) 0.3979(14) 0.530(3) 0.249(18) Uani 1.0 4 d . . .
C11 C 0.7351(12) 0.5872(10) 0.7029(13) 0.117(6) Uiso 1.0 4 d . . .
C12 C 0.8704(14) 0.5461(16) 0.6867(18) 0.168(9) Uani 1.0 4 d . . .
C13 C 0.6500(11) 0.5153(10) 0.3650(13) 0.135(7) Uani 1.0 4 d . . .
C14 C 0.6426(13) 0.2938(15) 0.6753(16) 0.191(12) Uani 1.0 4 d . . .
C18 C 0.9647(11) 0.3680(15) 0.589(2) 0.196(12) Uani 1.0 4 d . . .
C20 C 0.610(3) 0.4589(14) 0.892(3) 0.228(15) Uani 1.0 4 d . . .
C21 C 0.8348(13) 0.5098(10) 0.3990(14) 0.139(7) Uani 1.0 4 d . . .
C22 C 0.6252(19) 0.5698(17) 1.071(2) 0.239(17) Uani 1.0 4 d . . .
C23 C 0.6435(14) 0.5715(16) 0.6506(19) 0.186(11) Uani 1.0 4 d . . .
C24 C 0.6755(14) 0.7662(9) 0.9805(14) 0.146(8) Uani 1.0 4 d . . .
C25 C 0.9909(15) 0.6236(16) 0.691(2) 0.205(14) Uani 1.0 4 d . . .
C26 C 0.8895(14) 0.3181(16) 0.7492(16) 0.199(12) Uani 1.0 4 d . . .
C27 C 0.9112(14) 0.6147(10) 0.6776(15) 0.132(7) Uani 1.0 4 d . . .
C28 C 0.800(2) 0.7789(12) 0.864(3) 0.234(15) Uani 1.0 4 d . . .
C30 C 0.7716(13) 0.5401(10) 0.6422(11) 0.116(6) Uani 1.0 4 d . . .
C31 C 0.8476(12) 0.6448(17) 1.1418(11) 0.194(12) Uani 1.0 4 d . . .
C32 C 0.8463(15) 0.2392(18) 0.545(4) 0.38(4) Uani 1.0 4 d . . .
C33 C 0.867(4) 0.484(3) 1.049(4) 0.48(5) Uani 1.0 4 d . . .
C34 C 0.9467(12) 0.627(3) 0.987(2) 0.259(19) Uani 1.0 4 d . . .
C36 C 0.6257(17) 0.7518(12) 0.7635(15) 0.185(11) Uani 1.0 4 d . . .
H6A H 0.6794 0.3503 0.3051 0.2764 Uiso 1.0 4 calc R . .
H6B H 0.7790 0.3469 0.3270 0.2764 Uiso 1.0 4 calc R . .
H6C H 0.7259 0.4003 0.2427 0.2764 Uiso 1.0 4 calc R . .
H8A H 0.5510 0.2440 0.4419 0.2557 Uiso 1.0 4 calc R . .
H8B H 0.6482 0.2326 0.4505 0.2557 Uiso 1.0 4 calc R . .
H8C H 0.5974 0.2969 0.3826 0.2557 Uiso 1.0 4 calc R . .
H9A H 0.5131 0.5869 0.8056 0.4235 Uiso 1.0 4 calc R . .
H9B H 0.5190 0.6393 0.8985 0.4235 Uiso 1.0 4 calc R . .
H9C H 0.4760 0.5603 0.8937 0.4235 Uiso 1.0 4 calc R . .
H10A H 0.4924 0.3710 0.5311 0.2985 Uiso 1.0 4 calc R . .
H10B H 0.5355 0.4202 0.4643 0.2985 Uiso 1.0 4 calc R . .
H10C H 0.5541 0.4364 0.5802 0.2985 Uiso 1.0 4 calc R . .
H11 H 0.7497 0.6400 0.6973 0.1404 Uiso 1.0 4 calc R . .
H12A H 0.8836 0.5340 0.7579 0.2021 Uiso 1.0 4 calc R . .
H12B H 0.8964 0.5076 0.6550 0.2021 Uiso 1.0 4 calc R . .
H13A H 0.5991 0.4871 0.3613 0.1622 Uiso 1.0 4 calc R . .
H13B H 0.6472 0.5363 0.3000 0.1622 Uiso 1.0 4 calc R . .
H13C H 0.6551 0.5549 0.4135 0.1622 Uiso 1.0 4 calc R . .
H14A H 0.6534 0.3325 0.7256 0.2289 Uiso 1.0 4 calc R . .
H14B H 0.6893 0.2590 0.6900 0.2289 Uiso 1.0 4 calc R . .
H14C H 0.5909 0.2679 0.6755 0.2289 Uiso 1.0 4 calc R . .
H18A H 1.0111 0.3339 0.6140 0.2352 Uiso 1.0 4 calc R . .
H18B H 0.9772 0.4151 0.6233 0.2352 Uiso 1.0 4 calc R . .
H18C H 0.9571 0.3757 0.5176 0.2352 Uiso 1.0 4 calc R . .
H20A H 0.6543 0.4267 0.9309 0.2736 Uiso 1.0 4 calc R . .
H20B H 0.6125 0.4601 0.8236 0.2736 Uiso 1.0 4 calc R . .
H20C H 0.5555 0.4402 0.8953 0.2736 Uiso 1.0 4 calc R . .
H21A H 0.8276 0.5295 0.3324 0.1664 Uiso 1.0 4 calc R . .
H21B H 0.8843 0.4780 0.4164 0.1664 Uiso 1.0 4 calc R . .
H21C H 0.8421 0.5503 0.4465 0.1664 Uiso 1.0 4 calc R . .
H22A H 0.5712 0.5567 1.0817 0.2868 Uiso 1.0 4 calc R . .
H22B H 0.6352 0.6225 1.0820 0.2868 Uiso 1.0 4 calc R . .
H22C H 0.6698 0.5421 1.1166 0.2868 Uiso 1.0 4 calc R . .
H23 H 0.6255 0.5653 0.5809 0.2231 Uiso 1.0 4 calc R . .
H24A H 0.6721 0.8198 0.9748 0.1751 Uiso 1.0 4 calc R . .
H24B H 0.7174 0.7527 1.0417 0.1751 Uiso 1.0 4 calc R . .
H24C H 0.6209 0.7465 0.9819 0.1751 Uiso 1.0 4 calc R . .
H25A H 1.0100 0.5926 0.6444 0.2463 Uiso 1.0 4 calc R . .
H25B H 1.0205 0.6097 0.7589 0.2463 Uiso 1.0 4 calc R . .
H25C H 1.0024 0.6752 0.6800 0.2463 Uiso 1.0 4 calc R . .
H26A H 0.9379 0.2859 0.7739 0.2384 Uiso 1.0 4 calc R . .
H26B H 0.8404 0.2962 0.7640 0.2384 Uiso 1.0 4 calc R . .
H26C H 0.9009 0.3661 0.7812 0.2384 Uiso 1.0 4 calc R . .
H27A H 0.8844 0.6329 0.6101 0.1579 Uiso 1.0 4 calc R . .
H27B H 0.8949 0.6492 0.7235 0.1579 Uiso 1.0 4 calc R . .
H28A H 0.8154 0.7632 0.8044 0.2806 Uiso 1.0 4 calc R . .
H28B H 0.8465 0.7687 0.9224 0.2806 Uiso 1.0 4 calc R . .
H28C H 0.7882 0.8316 0.8601 0.2806 Uiso 1.0 4 calc R . .
H30 H 0.7557 0.5587 0.5727 0.1398 Uiso 1.0 4 calc R . .
H31A H 0.8974 0.6349 1.1962 0.2325 Uiso 1.0 4 calc R . .
H31B H 0.7978 0.6274 1.1597 0.2325 Uiso 1.0 4 calc R . .
H31C H 0.8428 0.6977 1.1288 0.2325 Uiso 1.0 4 calc R . .
H32A H 0.8376 0.2459 0.4742 0.4572 Uiso 1.0 4 calc R . .
H32B H 0.7958 0.2180 0.5578 0.4572 Uiso 1.0 4 calc R . .
H32C H 0.8937 0.2061 0.5710 0.4572 Uiso 1.0 4 calc R . .
H33A H 0.8691 0.4600 0.9876 0.5733 Uiso 1.0 4 calc R . .
H33B H 0.8184 0.4659 1.0693 0.5733 Uiso 1.0 4 calc R . .
H33C H 0.9182 0.4730 1.1012 0.5733 Uiso 1.0 4 calc R . .
H34A H 0.9408 0.6798 0.9721 0.3105 Uiso 1.0 4 calc R . .
H34B H 0.9495 0.6001 0.9281 0.3105 Uiso 1.0 4 calc R . .
H34C H 0.9981 0.6189 1.0401 0.3105 Uiso 1.0 4 calc R . .
H36A H 0.5719 0.7318 0.7675 0.2224 Uiso 1.0 4 calc R . .
H36B H 0.6398 0.7314 0.7055 0.2224 Uiso 1.0 4 calc R . .
H36C H 0.6216 0.8054 0.7575 0.2224 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 Si3 2.328(5) yes . .
Si1 Si4 2.330(5) yes . .
Si1 Si5 2.309(6) yes . .
Si1 O37 1.687(8) yes . .
Si2 Si15 2.340(6) yes . .
Si2 Si16 2.314(8) yes . .
Si2 Si19 2.287(6) yes . .
Si2 O7 1.658(8) yes . .
Si3 C8 1.91(3) yes . .
Si3 C10 1.83(3) yes . .
Si3 C14 1.82(3) yes . .
Si4 C6 1.90(3) yes . .
Si4 C13 1.817(18) yes . .
Si4 C21 1.87(3) yes . .
Si5 C18 1.83(3) yes . .
Si5 C26 1.92(3) yes . .
Si5 C32 1.86(4) yes . .
Si15 C24 1.85(3) yes . .
Si15 C28 1.86(4) yes . .
Si15 C36 1.80(2) yes . .
Si16 C9 1.87(3) yes . .
Si16 C20 1.74(3) yes . .
Si16 C22 1.86(3) yes . .
Si19 C31 1.88(3) yes . .
Si19 C33 2.05(5) yes . .
Si19 C34 1.83(3) yes . .
O7 C11 1.45(2) yes . .
O17 C23 1.22(4) yes . .
O37 C30 1.366(19) yes . .
C11 C23 1.53(3) yes . .
C11 C30 1.45(3) yes . .
C12 C27 1.44(4) yes . .
C12 C30 1.60(3) yes . .
C25 C27 1.30(4) yes . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11 1.000 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23 0.950 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30 1.000 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Si3 Si1 Si4 110.92(17) yes . . .
Si3 Si1 Si5 110.1(2) yes . . .
Si3 Si1 O37 103.3(4) yes . . .
Si4 Si1 Si5 112.3(3) yes . . .
Si4 Si1 O37 110.9(3) yes . . .
Si5 Si1 O37 108.9(3) yes . . .
Si15 Si2 Si16 108.6(3) yes . . .
Si15 Si2 Si19 107.1(3) yes . . .
Si15 Si2 O7 111.7(4) yes . . .
Si16 Si2 Si19 112.3(3) yes . . .
Si16 Si2 O7 110.6(4) yes . . .
Si19 Si2 O7 106.4(4) yes . . .
Si1 Si3 C8 111.2(9) yes . . .
Si1 Si3 C10 107.9(8) yes . . .
Si1 Si3 C14 109.6(7) yes . . .
C8 Si3 C10 103.5(13) yes . . .
C8 Si3 C14 116.4(12) yes . . .
C10 Si3 C14 107.8(16) yes . . .
Si1 Si4 C6 108.4(7) yes . . .
Si1 Si4 C13 111.6(7) yes . . .
Si1 Si4 C21 113.0(6) yes . . .
C6 Si4 C13 109.1(11) yes . . .
C6 Si4 C21 106.9(13) yes . . .
C13 Si4 C21 107.8(9) yes . . .
Si1 Si5 C18 115.3(8) yes . . .
Si1 Si5 C26 107.0(8) yes . . .
Si1 Si5 C32 108.3(9) yes . . .
C18 Si5 C26 106.1(12) yes . . .
C18 Si5 C32 109.5(16) yes . . .
C26 Si5 C32 110.6(19) yes . . .
Si2 Si15 C24 108.8(6) yes . . .
Si2 Si15 C28 110.6(8) yes . . .
Si2 Si15 C36 117.3(8) yes . . .
C24 Si15 C28 106.8(13) yes . . .
C24 Si15 C36 107.8(11) yes . . .
C28 Si15 C36 105.0(13) yes . . .
Si2 Si16 C9 113.5(13) yes . . .
Si2 Si16 C20 110.1(13) yes . . .
Si2 Si16 C22 109.9(10) yes . . .
C9 Si16 C20 99.8(17) yes . . .
C9 Si16 C22 98.5(16) yes . . .
C20 Si16 C22 123.9(15) yes . . .
Si2 Si19 C31 112.0(7) yes . . .
Si2 Si19 C33 101.2(14) yes . . .
Si2 Si19 C34 111.1(8) yes . . .
C31 Si19 C33 111.7(19) yes . . .
C31 Si19 C34 111.9(14) yes . . .
C33 Si19 C34 108(3) yes . . .
Si2 O7 C11 129.1(9) yes . . .
Si1 O37 C30 129.9(9) yes . . .
O7 C11 C23 110.9(17) yes . . .
O7 C11 C30 111.9(14) yes . . .
C23 C11 C30 97.3(17) yes . . .
C27 C12 C30 118.9(19) yes . . .
O17 C23 C11 118(2) yes . . .
C12 C27 C25 126(2) yes . . .
O37 C30 C11 116.3(17) yes . . .
O37 C30 C12 106.2(16) yes . . .
C11 C30 C12 106.2(15) yes . . .
Si4 C6 H6A 109.463 no . . .
Si4 C6 H6B 109.468 no . . .
Si4 C6 H6C 109.470 no . . .
H6A C6 H6B 109.477 no . . .
H6A C6 H6C 109.470 no . . .
H6B C6 H6C 109.479 no . . .
Si3 C8 H8A 109.464 no . . .
Si3 C8 H8B 109.464 no . . .
Si3 C8 H8C 109.472 no . . .
H8A C8 H8B 109.473 no . . .
H8A C8 H8C 109.478 no . . .
H8B C8 H8C 109.477 no . . .
Si16 C9 H9A 109.471 no . . .
Si16 C9 H9B 109.467 no . . .
Si16 C9 H9C 109.474 no . . .
H9A C9 H9B 109.471 no . . .
H9A C9 H9C 109.473 no . . .
H9B C9 H9C 109.472 no . . .
Si3 C10 H10A 109.463 no . . .
Si3 C10 H10B 109.474 no . . .
Si3 C10 H10C 109.473 no . . .
H10A C10 H10B 109.478 no . . .
H10A C10 H10C 109.463 no . . .
H10B C10 H10C 109.477 no . . .
O7 C11 H11 111.957 no . . .
C23 C11 H11 111.962 no . . .
C30 C11 H11 111.968 no . . .
C27 C12 H12A 107.583 no . . .
C27 C12 H12B 107.586 no . . .
C30 C12 H12A 107.591 no . . .
C30 C12 H12B 107.589 no . . .
H12A C12 H12B 107.027 no . . .
Si4 C13 H13A 109.462 no . . .
Si4 C13 H13B 109.475 no . . .
Si4 C13 H13C 109.472 no . . .
H13A C13 H13B 109.467 no . . .
H13A C13 H13C 109.475 no . . .
H13B C13 H13C 109.476 no . . .
Si3 C14 H14A 109.471 no . . .
Si3 C14 H14B 109.469 no . . .
Si3 C14 H14C 109.470 no . . .
H14A C14 H14B 109.476 no . . .
H14A C14 H14C 109.471 no . . .
H14B C14 H14C 109.470 no . . .
Si5 C18 H18A 109.467 no . . .
Si5 C18 H18B 109.474 no . . .
Si5 C18 H18C 109.468 no . . .
H18A C18 H18B 109.474 no . . .
H18A C18 H18C 109.472 no . . .
H18B C18 H18C 109.473 no . . .
Si16 C20 H20A 109.472 no . . .
Si16 C20 H20B 109.470 no . . .
Si16 C20 H20C 109.469 no . . .
H20A C20 H20B 109.484 no . . .
H20A C20 H20C 109.469 no . . .
H20B C20 H20C 109.463 no . . .
Si4 C21 H21A 109.468 no . . .
Si4 C21 H21B 109.466 no . . .
Si4 C21 H21C 109.469 no . . .
H21A C21 H21B 109.471 no . . .
H21A C21 H21C 109.478 no . . .
H21B C21 H21C 109.475 no . . .
Si16 C22 H22A 109.469 no . . .
Si16 C22 H22B 109.470 no . . .
Si16 C22 H22C 109.469 no . . .
H22A C22 H22B 109.471 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.479 no . . .
O17 C23 H23 120.923 no . . .
C11 C23 H23 120.908 no . . .
Si15 C24 H24A 109.465 no . . .
Si15 C24 H24B 109.474 no . . .
Si15 C24 H24C 109.463 no . . .
H24A C24 H24B 109.476 no . . .
H24A C24 H24C 109.479 no . . .
H24B C24 H24C 109.470 no . . .
C27 C25 H25A 109.469 no . . .
C27 C25 H25B 109.473 no . . .
C27 C25 H25C 109.476 no . . .
H25A C25 H25B 109.469 no . . .
H25A C25 H25C 109.461 no . . .
H25B C25 H25C 109.478 no . . .
Si5 C26 H26A 109.470 no . . .
Si5 C26 H26B 109.465 no . . .
Si5 C26 H26C 109.477 no . . .
H26A C26 H26B 109.466 no . . .
H26A C26 H26C 109.479 no . . .
H26B C26 H26C 109.471 no . . .
C12 C27 H27A 105.929 no . . .
C12 C27 H27B 105.929 no . . .
C25 C27 H27A 105.936 no . . .
C25 C27 H27B 105.936 no . . .
H27A C27 H27B 106.254 no . . .
Si15 C28 H28A 109.461 no . . .
Si15 C28 H28B 109.458 no . . .
Si15 C28 H28C 109.471 no . . .
H28A C28 H28B 109.479 no . . .
H28A C28 H28C 109.487 no . . .
H28B C28 H28C 109.473 no . . .
O37 C30 H30 109.315 no . . .
C11 C30 H30 109.335 no . . .
C12 C30 H30 109.325 no . . .
Si19 C31 H31A 109.470 no . . .
Si19 C31 H31B 109.468 no . . .
Si19 C31 H31C 109.471 no . . .
H31A C31 H31B 109.469 no . . .
H31A C31 H31C 109.481 no . . .
H31B C31 H31C 109.468 no . . .
Si5 C32 H32A 109.475 no . . .
Si5 C32 H32B 109.465 no . . .
Si5 C32 H32C 109.474 no . . .
H32A C32 H32B 109.472 no . . .
H32A C32 H32C 109.472 no . . .
H32B C32 H32C 109.469 no . . .
Si19 C33 H33A 109.469 no . . .
Si19 C33 H33B 109.474 no . . .
Si19 C33 H33C 109.471 no . . .
H33A C33 H33B 109.480 no . . .
H33A C33 H33C 109.463 no . . .
H33B C33 H33C 109.471 no . . .
Si19 C34 H34A 109.482 no . . .
Si19 C34 H34B 109.476 no . . .
Si19 C34 H34C 109.479 no . . .
H34A C34 H34B 109.465 no . . .
H34A C34 H34C 109.469 no . . .
H34B C34 H34C 109.457 no . . .
Si15 C36 H36A 109.465 no . . .
Si15 C36 H36B 109.469 no . . .
Si15 C36 H36C 109.476 no . . .
H36A C36 H36B 109.471 no . . .
H36A C36 H36C 109.477 no . . .
H36B C36 H36C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Si3 Si1 Si4 C6 -61.3(3) no . . . .
Si3 Si1 Si4 C13 58.8(3) no . . . .
Si3 Si1 Si4 C21 -179.54(18) no . . . .
Si4 Si1 Si3 C8 49.7(3) no . . . .
Si4 Si1 Si3 C10 -63.1(3) no . . . .
Si4 Si1 Si3 C14 179.77(18) no . . . .
Si3 Si1 Si5 C18 167.0(3) no . . . .
Si3 Si1 Si5 C26 -75.2(3) no . . . .
Si3 Si1 Si5 C32 44.0(4) no . . . .
Si5 Si1 Si3 C8 -75.2(3) no . . . .
Si5 Si1 Si3 C10 171.9(3) no . . . .
Si5 Si1 Si3 C14 54.9(3) no . . . .
Si3 Si1 O37 C30 -138.9(6) no . . . .
O37 Si1 Si3 C8 168.6(3) no . . . .
O37 Si1 Si3 C10 55.8(3) no . . . .
O37 Si1 Si3 C14 -61.3(3) no . . . .
Si4 Si1 Si5 C18 42.9(4) no . . . .
Si4 Si1 Si5 C26 160.64(19) no . . . .
Si4 Si1 Si5 C32 -80.1(3) no . . . .
Si5 Si1 Si4 C6 62.4(3) no . . . .
Si5 Si1 Si4 C13 -177.49(19) no . . . .
Si5 Si1 Si4 C21 -55.8(3) no . . . .
Si4 Si1 O37 C30 -20.0(8) no . . . .
O37 Si1 Si4 C6 -175.5(4) no . . . .
O37 Si1 Si4 C13 -55.4(4) no . . . .
O37 Si1 Si4 C21 66.3(4) no . . . .
Si5 Si1 O37 C30 104.1(6) no . . . .
O37 Si1 Si5 C18 -80.4(5) no . . . .
O37 Si1 Si5 C26 37.4(4) no . . . .
O37 Si1 Si5 C32 156.6(4) no . . . .
Si15 Si2 Si16 C9 33.0(4) no . . . .
Si15 Si2 Si16 C20 144.0(3) no . . . .
Si15 Si2 Si16 C22 -76.2(3) no . . . .
Si16 Si2 Si15 C24 52.7(3) no . . . .
Si16 Si2 Si15 C28 169.7(3) no . . . .
Si16 Si2 Si15 C36 -70.0(4) no . . . .
Si15 Si2 Si19 C31 56.3(5) no . . . .
Si15 Si2 Si19 C33 175.4(3) no . . . .
Si15 Si2 Si19 C34 -69.6(5) no . . . .
Si19 Si2 Si15 C24 -68.9(4) no . . . .
Si19 Si2 Si15 C28 48.1(3) no . . . .
Si19 Si2 Si15 C36 168.5(4) no . . . .
Si15 Si2 O7 C11 -18.5(7) no . . . .
O7 Si2 Si15 C24 175.0(4) no . . . .
O7 Si2 Si15 C28 -68.0(4) no . . . .
O7 Si2 Si15 C36 52.3(5) no . . . .
Si16 Si2 Si19 C31 -62.9(5) no . . . .
Si16 Si2 Si19 C33 56.2(4) no . . . .
Si16 Si2 Si19 C34 171.1(4) no . . . .
Si19 Si2 Si16 C9 151.4(4) no . . . .
Si19 Si2 Si16 C20 -97.7(4) no . . . .
Si19 Si2 Si16 C22 42.2(4) no . . . .
Si16 Si2 O7 C11 102.7(6) no . . . .
O7 Si2 Si16 C9 -90.0(4) no . . . .
O7 Si2 Si16 C20 21.0(4) no . . . .
O7 Si2 Si16 C22 160.9(4) no . . . .
Si19 Si2 O7 C11 -135.1(6) no . . . .
O7 Si2 Si19 C31 175.9(5) no . . . .
O7 Si2 Si19 C33 -65.0(4) no . . . .
O7 Si2 Si19 C34 50.0(6) no . . . .
Si2 O7 C11 C23 -79.0(14) no . . . .
Si2 O7 C11 C30 173.6(7) no . . . .
Si1 O37 C30 C11 154.8(7) no . . . .
Si1 O37 C30 C12 -87.4(11) no . . . .
O7 C11 C23 O17 26(3) no . . . .
O7 C11 C30 O37 55.4(18) no . . . .
O7 C11 C30 C12 -62.4(17) no . . . .
C23 C11 C30 O37 -60.6(18) no . . . .
C23 C11 C30 C12 -178.4(15) no . . . .
C30 C11 C23 O17 142(3) no . . . .
C27 C12 C30 O37 167.6(19) no . . . .
C27 C12 C30 C11 -68(3) no . . . .
C30 C12 C27 C25 -164.9(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Si1 C12 3.49(3) no . .
Si2 O17 3.222(15) no . .
Si2 C23 3.50(3) no . .
Si16 O17 3.304(18) no . .
O7 O17 2.690(17) no . .
O7 O37 2.863(11) no . .
O7 C12 2.86(3) no . .
O7 C20 3.54(4) no . .
O17 O37 3.48(2) no . .
O17 C9 3.07(5) no . .
O17 C20 3.29(4) no . .
O17 C30 3.30(3) no . .
O17 C36 3.48(3) no . .
O37 C23 2.65(3) no . .
O37 C26 3.60(3) no . .
C11 C27 3.08(3) no . .
O17 C10 3.48(4) no . 3_666
C10 O17 3.48(4) no . 3_666
C10 C23 3.48(4) no . 3_666
C23 C10 3.48(4) no . 3_666
Si1 H6A 3.5338 no . .
Si1 H6B 3.5241 no . .
Si1 H8C 3.5762 no . .
Si1 H10B 3.4788 no . .
Si1 H10C 3.4358 no . .
Si1 H12B 3.1033 no . .
Si1 H13A 3.5387 no . .
Si1 H13C 3.5456 no . .
Si1 H14A 3.4641 no . .
Si1 H14B 3.5270 no . .
Si1 H26B 3.4803 no . .
Si1 H26C 3.5169 no . .
Si1 H30 2.8594 no . .
Si1 H32A 3.5220 no . .
Si1 H32B 3.4364 no . .
Si2 H9A 3.5955 no . .
Si2 H11 3.0216 no . .
Si2 H20A 3.5546 no . .
Si2 H20B 3.3155 no . .
Si2 H22B 3.4091 no . .
Si2 H24B 3.4222 no . .
Si2 H24C 3.5937 no . .
Si2 H28B 3.5027 no . .
Si2 H31B 3.5141 no . .
Si2 H33A 3.4194 no . .
Si2 H33B 3.4496 no . .
Si2 H34A 3.5608 no . .
Si2 H34B 3.4659 no . .
Si3 H32B 3.4450 no . .
Si4 H30 3.0028 no . .
Si5 H12B 3.3165 no . .
Si15 H9B 3.5969 no . .
Si15 H11 3.1930 no . .
Si16 H33B 3.5610 no . .
Si19 H28B 3.4698 no . .
O7 H12A 2.4458 no . .
O7 H20B 3.0937 no . .
O7 H23 3.3041 no . .
O7 H27B 3.2498 no . .
O7 H30 3.2643 no . .
O7 H33A 3.3207 no . .
O7 H34B 3.2873 no . .
O17 H9A 2.2759 no . .
O17 H9B 3.5900 no . .
O17 H10C 2.8945 no . .
O17 H11 2.9176 no . .
O17 H20B 2.5668 no . .
O17 H36A 3.1952 no . .
O17 H36B 3.0839 no . .
O37 H10C 3.2273 no . .
O37 H11 3.2462 no . .
O37 H12A 2.6334 no . .
O37 H12B 2.4572 no . .
O37 H13C 3.5652 no . .
O37 H14A 3.3406 no . .
O37 H23 2.7259 no . .
O37 H26C 3.2637 no . .
C6 H8C 3.0722 no . .
C6 H13A 3.1708 no . .
C6 H13B 3.1697 no . .
C6 H21A 3.1592 no . .
C6 H21B 3.1698 no . .
C6 H32A 3.5030 no . .
C8 H6A 2.9832 no . .
C8 H10A 3.0984 no . .
C8 H10B 3.0222 no . .
C8 H14B 3.3706 no . .
C8 H14C 3.3191 no . .
C8 H32B 3.2952 no . .
C9 H20B 2.9939 no . .
C9 H20C 2.7576 no . .
C9 H22A 2.8259 no . .
C9 H22B 3.0533 no . .
C9 H24C 3.4525 no . .
C9 H36A 3.2621 no . .
C10 H8A 3.0797 no . .
C10 H8C 3.0777 no . .
C10 H13A 3.2060 no . .
C10 H14A 3.1041 no . .
C10 H14C 3.0923 no . .
C10 H23 3.3404 no . .
C11 H12A 2.5674 no . .
C11 H12B 3.2725 no . .
C11 H27A 3.2084 no . .
C11 H27B 2.8265 no . .
C11 H36B 3.0734 no . .
C12 H11 2.6705 no . .
C12 H18B 3.2396 no . .
C12 H21C 3.2798 no . .
C12 H25A 2.6814 no . .
C12 H25B 2.6863 no . .
C12 H25C 3.2334 no . .
C12 H26C 3.5236 no . .
C12 H34B 3.4335 no . .
C13 H6A 3.1951 no . .
C13 H6C 3.1788 no . .
C13 H10B 3.1633 no . .
C13 H21A 3.1158 no . .
C13 H21C 3.1495 no . .
C13 H23 3.2967 no . .
C13 H30 3.0746 no . .
C14 H8A 3.3461 no . .
C14 H8B 3.3750 no . .
C14 H10A 3.0943 no . .
C14 H10C 3.1050 no . .
C14 H26B 3.1836 no . .
C18 H12B 3.0332 no . .
C18 H21B 3.1469 no . .
C18 H26A 3.1382 no . .
C18 H26C 3.1631 no . .
C18 H32A 3.1875 no . .
C18 H32C 3.1624 no . .
C20 H9A 2.9090 no . .
C20 H9C 2.8974 no . .
C20 H14A 3.4977 no . .
C20 H22A 3.4045 no . .
C20 H22C 3.3927 no . .
C21 H6B 3.1915 no . .
C21 H6C 3.1506 no . .
C21 H12B 3.4628 no . .
C21 H13B 3.0890 no . .
C21 H13C 3.1556 no . .
C21 H18C 3.3232 no . .
C21 H30 3.1959 no . .
C22 H9B 2.8747 no . .
C22 H9C 3.0041 no . .
C22 H20A 3.3768 no . .
C22 H20C 3.3839 no . .
C22 H24C 3.4477 no . .
C22 H31B 2.9909 no . .
C23 H9A 3.4734 no . .
C23 H10C 2.9068 no . .
C23 H13C 3.4020 no . .
C23 H20B 3.3125 no . .
C23 H30 2.4138 no . .
C23 H36B 3.0191 no . .
C24 H9B 3.4372 no . .
C24 H22B 3.1399 no . .
C24 H28B 3.1615 no . .
C24 H28C 3.0822 no . .
C24 H31C 3.2400 no . .
C24 H36A 3.0866 no . .
C24 H36C 3.1005 no . .
C25 H12A 2.7622 no . .
C25 H12B 2.5993 no . .
C26 H14B 3.3788 no . .
C26 H18A 3.1378 no . .
C26 H18B 3.1258 no . .
C26 H32B 3.2723 no . .
C26 H32C 3.2441 no . .
C27 H11 2.8090 no . .
C27 H21C 3.3504 no . .
C27 H30 2.7981 no . .
C27 H34B 3.4131 no . .
C28 H11 3.3951 no . .
C28 H24A 3.0491 no . .
C28 H24B 3.1940 no . .
C28 H34A 3.0180 no . .
C28 H36B 3.0969 no . .
C28 H36C 2.9770 no . .
C30 H13C 3.2842 no . .
C30 H21C 3.2735 no . .
C30 H23 2.3904 no . .
C30 H27A 2.6519 no . .
C30 H27B 2.8608 no . .
C31 H22B 3.4234 no . .
C31 H22C 3.4319 no . .
C31 H24B 2.9794 no . .
C31 H33B 3.4098 no . .
C31 H33C 3.4430 no . .
C31 H34A 3.2383 no . .
C31 H34C 3.2322 no . .
C32 H6B 3.5584 no . .
C32 H8B 3.2012 no . .
C32 H18A 3.1589 no . .
C32 H18C 3.1805 no . .
C32 H26A 3.2718 no . .
C32 H26B 3.2686 no . .
C33 H31A 3.3931 no . .
C33 H31B 3.3943 no . .
C33 H34B 3.2435 no . .
C33 H34C 3.3097 no . .
C34 H12A 3.5423 no . .
C34 H27B 3.5933 no . .
C34 H28B 3.0695 no . .
C34 H31A 3.2572 no . .
C34 H31C 3.2311 no . .
C34 H33A 3.3100 no . .
C34 H33C 3.3305 no . .
C36 H9B 3.5724 no . .
C36 H11 3.2099 no . .
C36 H24A 3.1160 no . .
C36 H24C 3.0923 no . .
C36 H28A 3.0539 no . .
C36 H28C 3.0439 no . .
H6A H8B 3.1000 no . .
H6A H8C 2.1891 no . .
H6A H13A 3.0309 no . .
H6A H13B 3.4302 no . .
H6A H32A 3.5756 no . .
H6B H8C 3.4387 no . .
H6B H18C 3.4529 no . .
H6B H21A 3.4212 no . .
H6B H21B 3.0269 no . .
H6B H32A 2.7420 no . .
H6C H13A 3.4085 no . .
H6C H13B 3.0127 no . .
H6C H21A 2.9730 no . .
H6C H21B 3.3785 no . .
H8A H10A 2.9215 no . .
H8A H10B 3.2432 no . .
H8A H14C 3.1984 no . .
H8B H14B 3.2832 no . .
H8B H14C 3.5982 no . .
H8B H32A 3.0822 no . .
H8B H32B 2.5217 no . .
H8C H10A 3.3451 no . .
H8C H10B 2.8401 no . .
H8C H13A 3.4789 no . .
H9A H20B 2.8102 no . .
H9A H20C 2.9586 no . .
H9A H36A 2.9148 no . .
H9B H22A 2.9036 no . .
H9B H22B 2.7881 no . .
H9B H24C 2.6423 no . .
H9B H36A 2.8067 no . .
H9C H20B 3.2632 no . .
H9C H20C 2.5532 no . .
H9C H22A 2.6871 no . .
H9C H22B 3.3895 no . .
H10A H14A 3.3406 no . .
H10A H14C 2.9195 no . .
H10B H13A 2.3493 no . .
H10B H13C 3.3536 no . .
H10B H23 3.2528 no . .
H10C H13A 3.4796 no . .
H10C H14A 2.9433 no . .
H10C H14C 3.3390 no . .
H10C H20B 3.3214 no . .
H10C H23 2.6297 no . .
H11 H12A 2.8939 no . .
H11 H12B 3.5903 no . .
H11 H23 2.6386 no . .
H11 H27A 2.8303 no . .
H11 H27B 2.3450 no . .
H11 H28A 2.7580 no . .
H11 H30 2.3160 no . .
H11 H36B 2.4976 no . .
H12A H18B 3.5047 no . .
H12A H25A 3.1473 no . .
H12A H25B 2.6568 no . .
H12A H25C 3.5890 no . .
H12A H26C 3.0816 no . .
H12A H27A 2.7518 no . .
H12A H27B 2.1726 no . .
H12A H30 2.9152 no . .
H12A H33A 3.5662 no . .
H12A H34B 2.6366 no . .
H12B H18B 2.2734 no . .
H12B H18C 3.4023 no . .
H12B H21B 3.3465 no . .
H12B H21C 2.9274 no . .
H12B H25A 2.4772 no . .
H12B H25B 2.8660 no . .
H12B H25C 3.4946 no . .
H12B H26C 3.1190 no . .
H12B H27A 2.3614 no . .
H12B H27B 2.7555 no . .
H12B H30 2.4908 no . .
H13A H23 3.3180 no . .
H13B H21A 2.9099 no . .
H13B H21C 3.3437 no . .
H13C H21A 3.3893 no . .
H13C H21C 3.0152 no . .
H13C H23 2.5373 no . .
H13C H30 2.4042 no . .
H14A H20A 3.3534 no . .
H14A H20B 2.8763 no . .
H14A H26B 3.0770 no . .
H14B H26B 2.5353 no . .
H14B H32B 2.9859 no . .
H18A H26A 2.9612 no . .
H18A H26C 3.3975 no . .
H18A H32A 3.4180 no . .
H18A H32C 2.9928 no . .
H18B H21B 3.1173 no . .
H18B H25A 3.2811 no . .
H18B H26A 3.3457 no . .
H18B H26C 2.9747 no . .
H18C H21B 2.4565 no . .
H18C H32A 3.0420 no . .
H18C H32C 3.4129 no . .
H20A H22C 3.3065 no . .
H20A H33A 3.4940 no . .
H20A H33B 2.9767 no . .
H20C H22A 3.3266 no . .
H21C H25A 3.4524 no . .
H21C H27A 2.6777 no . .
H21C H30 2.5704 no . .
H22B H24B 2.8705 no . .
H22B H24C 2.6390 no . .
H22B H31B 2.6276 no . .
H22C H31B 2.5701 no . .
H22C H33B 3.0582 no . .
H23 H30 2.2001 no . .
H23 H36B 3.4726 no . .
H24A H28B 3.3107 no . .
H24A H28C 2.8364 no . .
H24A H36A 3.3473 no . .
H24A H36C 2.9517 no . .
H24B H28B 3.0715 no . .
H24B H28C 3.4025 no . .
H24B H31B 2.9238 no . .
H24B H31C 2.3379 no . .
H24C H36A 2.9120 no . .
H24C H36C 3.3330 no . .
H25A H27A 2.1402 no . .
H25A H27B 2.6656 no . .
H25B H27A 2.6652 no . .
H25B H27B 2.1351 no . .
H25B H34B 2.9307 no . .
H25C H27A 2.0887 no . .
H25C H27B 2.0937 no . .
H26A H32B 3.5277 no . .
H26A H32C 3.1061 no . .
H26B H32B 3.1323 no . .
H26B H32C 3.4833 no . .
H26C H33A 3.5273 no . .
H27A H30 2.4635 no . .
H27B H28A 2.8576 no . .
H27B H30 3.1474 no . .
H27B H34A 3.4133 no . .
H27B H34B 2.9110 no . .
H28A H34A 3.0896 no . .
H28A H36B 2.9296 no . .
H28A H36C 3.1993 no . .
H28B H31C 3.1918 no . .
H28B H34A 2.2298 no . .
H28B H34B 3.5067 no . .
H28C H36B 3.3519 no . .
H28C H36C 2.7939 no . .
H31A H33C 3.2942 no . .
H31A H34A 3.5118 no . .
H31A H34C 3.1108 no . .
H31B H33B 3.2605 no . .
H31C H34A 3.0898 no . .
H31C H34C 3.4655 no . .
H33A H34B 3.0998 no . .
H33A H34C 3.5585 no . .
H33C H34B 3.4975 no . .
H33C H34C 3.1900 no . .
O17 H10A 3.3795 no . 3_666
O17 H10B 2.7140 no . 3_666
O17 H13A 3.2443 no . 3_666
C6 H14B 2.9849 no . 4_554
C8 H36A 3.5555 no . 3_666
C9 H22A 3.1836 no . 3_667
C10 H10B 3.5713 no . 3_666
C10 H10C 3.5712 no . 3_666
C10 H23 2.8907 no . 3_666
C11 H24A 3.5240 no . 4_564
C13 H24A 3.3519 no . 4_564
C13 H36C 3.5768 no . 4_564
C14 H6A 3.1606 no . 4_555
C14 H8C 3.5999 no . 4_555
C18 H25A 3.4856 no . 3_766
C18 H31A 3.2636 no . 3_767
C20 H8B 3.5997 no . 4_555
C20 H22A 3.1429 no . 3_667
C21 H18B 3.5015 no . 3_766
C21 H25A 3.3694 no . 3_766
C21 H28C 3.0043 no . 4_564
C22 H9C 3.0260 no . 3_667
C22 H13B 3.2011 no . 1_556
C22 H20C 3.1704 no . 3_667
C22 H36C 3.4859 no . 4_565
C23 H10A 3.0981 no . 3_666
C23 H10B 2.9788 no . 3_666
C23 H24A 3.2982 no . 4_564
C24 H10A 3.3479 no . 2_656
C24 H11 3.4191 no . 4_565
C24 H13C 3.3843 no . 4_565
C24 H23 3.5686 no . 4_565
C24 H30 3.5631 no . 4_565
C24 H36B 3.3709 no . 4_565
C25 H18C 3.2730 no . 3_766
C25 H21B 3.4214 no . 3_766
C25 H26A 3.1736 no . 2_756
C25 H33C 3.3947 no . 3_767
C26 H25C 3.1664 no . 2_746
C26 H31A 3.5197 no . 3_767
C26 H34C 3.2529 no . 3_767
C28 H18A 3.2273 no . 2_756
C28 H21A 3.5642 no . 4_565
C28 H21C 3.3300 no . 4_565
C28 H31A 3.5637 no . 4_564
C28 H31B 3.3307 no . 4_564
C28 H31C 3.5875 no . 4_564
C30 H24A 3.5605 no . 4_564
C31 H21A 3.4890 no . 1_556
C31 H28A 2.9977 no . 4_565
C31 H28C 3.4943 no . 4_565
C33 H25B 3.3105 no . 3_767
C33 H32C 3.4960 no . 4_555
C33 H34B 3.3503 no . 3_767
C33 H34C 3.4127 no . 3_767
C34 H26C 3.5425 no . 3_767
C34 H32C 3.3075 no . 2_756
C34 H33A 3.3801 no . 3_767
C34 H33C 3.3812 no . 3_767
C36 H8A 3.5163 no . 3_666
C36 H22B 3.4625 no . 4_564
H6A C14 3.1606 no . 4_554
H6A H9A 3.3577 no . 3_666
H6A H14A 3.5018 no . 4_554
H6A H14B 2.5986 no . 4_554
H6A H14C 2.9449 no . 4_554
H6B H14B 2.8449 no . 4_554
H6B H25A 3.5918 no . 3_766
H6B H26B 3.0178 no . 4_554
H6C H9C 3.4600 no . 3_666
H6C H14B 3.0156 no . 4_554
H6C H22C 3.1302 no . 1_554
H6C H33B 3.4289 no . 1_554
H8A C36 3.5163 no . 3_666
H8A H9B 3.3810 no . 2_646
H8A H20A 3.5759 no . 4_554
H8A H20C 3.4239 no . 4_554
H8A H24C 3.3114 no . 2_646
H8A H36A 3.1257 no . 3_666
H8A H36B 3.3146 no . 3_666
H8A H36C 3.5411 no . 3_666
H8B C20 3.5997 no . 4_554
H8B H14A 3.3975 no . 4_554
H8B H20A 2.9195 no . 4_554
H8B H20C 3.4982 no . 4_554
H8C C14 3.5999 no . 4_554
H8C H9A 3.4953 no . 3_666
H8C H14A 3.5209 no . 4_554
H8C H14B 3.5957 no . 4_554
H8C H14C 3.1149 no . 4_554
H8C H36A 3.0694 no . 3_666
H9A H6A 3.3577 no . 3_666
H9A H8C 3.4953 no . 3_666
H9A H13A 2.9028 no . 3_666
H9A H13B 3.4928 no . 3_666
H9A H22A 3.5392 no . 3_667
H9B H8A 3.3810 no . 2_656
H9B H14C 2.9798 no . 2_656
H9C C22 3.0260 no . 3_667
H9C H6C 3.4600 no . 3_666
H9C H13A 3.5672 no . 3_666
H9C H13B 3.4184 no . 3_666
H9C H20C 3.1470 no . 3_667
H9C H22A 2.3307 no . 3_667
H9C H22C 3.0313 no . 3_667
H10A O17 3.3795 no . 3_666
H10A C23 3.0981 no . 3_666
H10A C24 3.3479 no . 2_646
H10A H13A 3.5391 no . 3_666
H10A H13C 3.0773 no . 3_666
H10A H23 2.4484 no . 3_666
H10A H24A 2.8681 no . 2_646
H10A H24C 2.9221 no . 2_646
H10B O17 2.7140 no . 3_666
H10B C10 3.5713 no . 3_666
H10B C23 2.9788 no . 3_666
H10B H10B 3.3890 no . 3_666
H10B H10C 2.9872 no . 3_666
H10B H23 2.5894 no . 3_666
H10C C10 3.5712 no . 3_666
H10C H10B 2.9872 no . 3_666
H10C H10C 3.3887 no . 3_666
H10C H13A 3.1982 no . 3_666
H10C H13C 3.5044 no . 3_666
H10C H23 3.2201 no . 3_666
H11 C24 3.4191 no . 4_564
H11 H24A 3.1295 no . 4_564
H11 H24B 2.8741 no . 4_564
H11 H31C 3.5885 no . 4_564
H12A H33C 3.3557 no . 3_767
H13A O17 3.2443 no . 3_666
H13A H9A 2.9028 no . 3_666
H13A H9C 3.5672 no . 3_666
H13A H10A 3.5391 no . 3_666
H13A H10C 3.1982 no . 3_666
H13B C22 3.2011 no . 1_554
H13B H9A 3.4928 no . 3_666
H13B H9C 3.4184 no . 3_666
H13B H22A 3.0077 no . 1_554
H13B H22B 3.3989 no . 1_554
H13B H22C 2.7050 no . 1_554
H13B H24A 3.5391 no . 4_564
H13B H28C 3.3047 no . 4_564
H13B H36C 2.9522 no . 4_564
H13C C24 3.3843 no . 4_564
H13C H10A 3.0773 no . 3_666
H13C H10C 3.5044 no . 3_666
H13C H24A 2.4296 no . 4_564
H13C H28C 3.2597 no . 4_564
H13C H36C 3.3070 no . 4_564
H14A H6A 3.5018 no . 4_555
H14A H8B 3.3975 no . 4_555
H14A H8C 3.5209 no . 4_555
H14B C6 2.9849 no . 4_555
H14B H6A 2.5986 no . 4_555
H14B H6B 2.8449 no . 4_555
H14B H6C 3.0156 no . 4_555
H14B H8C 3.5957 no . 4_555
H14C H6A 2.9449 no . 4_555
H14C H8C 3.1149 no . 4_555
H14C H9B 2.9798 no . 2_646
H14C H36A 3.0924 no . 2_646
H18A C28 3.2273 no . 2_746
H18A H21A 3.5840 no . 3_766
H18A H21C 3.4995 no . 3_766
H18A H28A 3.0819 no . 2_746
H18A H28B 2.8155 no . 2_746
H18A H28C 3.2550 no . 2_746
H18A H31A 2.7477 no . 3_767
H18A H34A 3.2423 no . 2_746
H18B C21 3.5015 no . 3_766
H18B H21A 3.2916 no . 3_766
H18B H21B 3.1776 no . 3_766
H18B H21C 3.4595 no . 3_766
H18B H31A 2.9578 no . 3_767
H18C C25 3.2730 no . 3_766
H18C H21C 3.5062 no . 3_766
H18C H25A 2.5471 no . 3_766
H18C H25C 3.1668 no . 3_766
H18C H27A 3.5682 no . 3_766
H20A H8A 3.5759 no . 4_555
H20A H8B 2.9195 no . 4_555
H20C C22 3.1704 no . 3_667
H20C H8A 3.4239 no . 4_555
H20C H8B 3.4982 no . 4_555
H20C H9C 3.1470 no . 3_667
H20C H22A 2.2152 no . 3_667
H20C H22B 3.4616 no . 3_667
H21A C28 3.5642 no . 4_564
H21A C31 3.4890 no . 1_554
H21A H18A 3.5840 no . 3_766
H21A H18B 3.2916 no . 3_766
H21A H22C 3.4376 no . 1_554
H21A H25A 3.4451 no . 3_766
H21A H28C 2.6681 no . 4_564
H21A H31A 3.1453 no . 1_554
H21A H31B 2.9430 no . 1_554
H21B C25 3.4214 no . 3_766
H21B H18B 3.1776 no . 3_766
H21B H25A 2.5075 no . 3_766
H21C C28 3.3300 no . 4_564
H21C H18A 3.4995 no . 3_766
H21C H18B 3.4595 no . 3_766
H21C H18C 3.5062 no . 3_766
H21C H28B 3.3196 no . 4_564
H21C H28C 2.5139 no . 4_564
H22A C9 3.1836 no . 3_667
H22A C20 3.1429 no . 3_667
H22A H9A 3.5392 no . 3_667
H22A H9C 2.3307 no . 3_667
H22A H13B 3.0077 no . 1_556
H22A H20C 2.2152 no . 3_667
H22A H22A 3.4935 no . 3_667
H22A H36C 3.4639 no . 4_565
H22B C36 3.4625 no . 4_565
H22B H13B 3.3989 no . 1_556
H22B H20C 3.4616 no . 3_667
H22B H36B 3.1678 no . 4_565
H22B H36C 2.8563 no . 4_565
H22C H6C 3.1302 no . 1_556
H22C H9C 3.0313 no . 3_667
H22C H13B 2.7050 no . 1_556
H22C H21A 3.4376 no . 1_556
H23 C10 2.8907 no . 3_666
H23 C24 3.5686 no . 4_564
H23 H10A 2.4484 no . 3_666
H23 H10B 2.5894 no . 3_666
H23 H10C 3.2201 no . 3_666
H23 H24A 2.7975 no . 4_564
H24A C11 3.5240 no . 4_565
H24A C13 3.3519 no . 4_565
H24A C23 3.2982 no . 4_565
H24A C30 3.5605 no . 4_565
H24A H10A 2.8681 no . 2_656
H24A H11 3.1295 no . 4_565
H24A H13B 3.5391 no . 4_565
H24A H13C 2.4296 no . 4_565
H24A H23 2.7975 no . 4_565
H24A H30 2.7725 no . 4_565
H24A H36B 3.5508 no . 4_565
H24B H11 2.8741 no . 4_565
H24B H27A 3.3944 no . 4_565
H24B H30 3.5003 no . 4_565
H24B H36B 2.9420 no . 4_565
H24C H8A 3.3114 no . 2_656
H24C H10A 2.9221 no . 2_656
H24C H36B 3.0990 no . 4_565
H25A C18 3.4856 no . 3_766
H25A C21 3.3694 no . 3_766
H25A H6B 3.5918 no . 3_766
H25A H18C 2.5471 no . 3_766
H25A H21A 3.4451 no . 3_766
H25A H21B 2.5075 no . 3_766
H25B C33 3.3105 no . 3_767
H25B H26A 3.3416 no . 2_756
H25B H32C 2.9985 no . 2_756
H25B H33B 3.3759 no . 3_767
H25B H33C 2.4694 no . 3_767
H25C C26 3.1664 no . 2_756
H25C H18C 3.1668 no . 3_766
H25C H26A 2.2637 no . 2_756
H25C H26B 3.3461 no . 2_756
H25C H31C 3.4478 no . 4_564
H25C H32C 3.5034 no . 2_756
H26A C25 3.1736 no . 2_746
H26A H25B 3.3416 no . 2_746
H26A H25C 2.2637 no . 2_746
H26A H31A 3.0202 no . 3_767
H26A H31C 3.5404 no . 3_767
H26A H34C 3.0763 no . 3_767
H26B H6B 3.0178 no . 4_555
H26B H25C 3.3461 no . 2_746
H26B H32A 3.0636 no . 4_555
H26C C34 3.5425 no . 3_767
H26C H31A 3.2797 no . 3_767
H26C H34C 2.6291 no . 3_767
H27A H18C 3.5682 no . 3_766
H27A H24B 3.3944 no . 4_564
H27A H28B 3.1101 no . 4_564
H27A H28C 3.5033 no . 4_564
H27A H31C 3.1909 no . 4_564
H27B H31C 3.1120 no . 4_564
H28A C31 2.9977 no . 4_564
H28A H18A 3.0819 no . 2_756
H28A H31A 2.9562 no . 4_564
H28A H31B 2.8055 no . 4_564
H28A H31C 2.7227 no . 4_564
H28B H18A 2.8155 no . 2_756
H28B H21C 3.3196 no . 4_565
H28B H27A 3.1101 no . 4_565
H28C C21 3.0043 no . 4_565
H28C C31 3.4943 no . 4_564
H28C H13B 3.3047 no . 4_565
H28C H13C 3.2597 no . 4_565
H28C H18A 3.2550 no . 2_756
H28C H21A 2.6681 no . 4_565
H28C H21C 2.5139 no . 4_565
H28C H27A 3.5033 no . 4_565
H28C H31A 3.3509 no . 4_564
H28C H31B 2.9586 no . 4_564
H30 C24 3.5631 no . 4_564
H30 H24A 2.7725 no . 4_564
H30 H24B 3.5003 no . 4_564
H31A C18 3.2636 no . 3_767
H31A C26 3.5197 no . 3_767
H31A C28 3.5637 no . 4_565
H31A H18A 2.7477 no . 3_767
H31A H18B 2.9578 no . 3_767
H31A H21A 3.1453 no . 1_556
H31A H26A 3.0202 no . 3_767
H31A H26C 3.2797 no . 3_767
H31A H28A 2.9562 no . 4_565
H31A H28C 3.3509 no . 4_565
H31B C28 3.3307 no . 4_565
H31B H21A 2.9430 no . 1_556
H31B H28A 2.8055 no . 4_565
H31B H28C 2.9586 no . 4_565
H31C C28 3.5875 no . 4_565
H31C H11 3.5885 no . 4_565
H31C H25C 3.4478 no . 4_565
H31C H26A 3.5404 no . 3_767
H31C H27A 3.1909 no . 4_565
H31C H27B 3.1120 no . 4_565
H31C H28A 2.7227 no . 4_565
H32A H26B 3.0636 no . 4_554
H32B H33B 3.3715 no . 4_554
H32C C33 3.4960 no . 4_554
H32C C34 3.3075 no . 2_746
H32C H25B 2.9985 no . 2_746
H32C H25C 3.5034 no . 2_746
H32C H33A 3.2309 no . 4_554
H32C H33B 3.3722 no . 4_554
H32C H33C 3.3028 no . 4_554
H32C H34A 3.0101 no . 2_746
H32C H34B 3.2400 no . 2_746
H32C H34C 3.1172 no . 2_746
H33A C34 3.3801 no . 3_767
H33A H32C 3.2309 no . 4_555
H33A H34B 3.1217 no . 3_767
H33A H34C 2.7471 no . 3_767
H33B H6C 3.4289 no . 1_556
H33B H25B 3.3759 no . 3_767
H33B H32B 3.3715 no . 4_555
H33B H32C 3.3722 no . 4_555
H33C C25 3.3947 no . 3_767
H33C C34 3.3812 no . 3_767
H33C H12A 3.3557 no . 3_767
H33C H25B 2.4694 no . 3_767
H33C H32C 3.3028 no . 4_555
H33C H34B 2.6953 no . 3_767
H33C H34C 3.1902 no . 3_767
H34A H18A 3.2423 no . 2_756
H34A H32C 3.0101 no . 2_756
H34B C33 3.3503 no . 3_767
H34B H32C 3.2400 no . 2_756
H34B H33A 3.1217 no . 3_767
H34B H33C 2.6953 no . 3_767
H34C C26 3.2529 no . 3_767
H34C C33 3.4127 no . 3_767
H34C H26A 3.0763 no . 3_767
H34C H26C 2.6291 no . 3_767
H34C H32C 3.1172 no . 2_756
H34C H33A 2.7471 no . 3_767
H34C H33C 3.1902 no . 3_767
H36A C8 3.5555 no . 3_666
H36A H8A 3.1257 no . 3_666
H36A H8C 3.0694 no . 3_666
H36A H14C 3.0924 no . 2_656
H36B C24 3.3709 no . 4_564
H36B H8A 3.3146 no . 3_666
H36B H22B 3.1678 no . 4_564
H36B H24A 3.5508 no . 4_564
H36B H24B 2.9420 no . 4_564
H36B H24C 3.0990 no . 4_564
H36C C13 3.5768 no . 4_565
H36C C22 3.4859 no . 4_564
H36C H8A 3.5411 no . 3_666
H36C H13B 2.9522 no . 4_565
H36C H13C 3.3070 no . 4_565
H36C H22A 3.4639 no . 4_564
H36C H22B 2.8563 no . 4_564

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'(2R,3R)-2,3-bis(tris(trimethylsilyl)siloxy)-hexanal '
_chemical_name_common            'bissilyloxy aldehyde'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    'Moisture-sensitive, Oxygen-sensitive'
