 
data_2009src1074a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C28 H36 O5 Si'
_chemical_formula_sum
 'C28 H36 O5 Si'
_chemical_formula_weight          480.66
_chemical_absolute_configuration  syn
 
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   0.0000
 '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   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0000
 '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                    10.5375(7)
_cell_length_b                    15.9336(12)
_cell_length_c                    31.372(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      5267.4(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     132969
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        lath
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.212
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2064
_exptl_absorpt_coefficient_mu     0.124
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.9637
_exptl_absorpt_correction_T_max   0.9963
_exptl_absorpt_process_details    'SADABS 2007/2 (Sheldrick, G.M., 2007)' 
 
_exptl_special_details
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6634 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type   'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  '9.091'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             41604
_diffrn_reflns_av_R_equivalents   0.1565
_diffrn_reflns_av_sigmaI/netI     0.0740
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.03
_diffrn_reflns_theta_max          20.80
_reflns_number_total              3108
_reflns_number_gt                 2689
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'CAMERON (Watkin, et al., 1993)'
_computing_publication_material   'WINGX (Farrugia, 1998)'
 
_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 > 2σ(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)+(0.0327P)²+14.4176P] 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_number_reflns          3108
_refine_ls_number_parameters      623
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0948
_refine_ls_R_factor_gt            0.0791
_refine_ls_wR_factor_ref          0.1543
_refine_ls_wR_factor_gt           0.1479
_refine_ls_goodness_of_fit_ref    1.195
_refine_ls_restrained_S_all       1.195
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.1846(12) 0.4199(8) 0.0561(4) 0.037(3) Uani 1 1 d . . .
C2 C 0.1683(10) 0.3397(7) 0.0306(3) 0.027(3) Uani 1 1 d . . .
H2 H 0.2114 0.2921 0.0455 0.032 Uiso 1 1 calc R . .
C3 C 0.2222(10) 0.3499(7) -0.0146(4) 0.034(3) Uani 1 1 d . . .
H3A H 0.2106 0.4089 -0.0236 0.040 Uiso 1 1 calc R . .
H3B H 0.3146 0.3387 -0.0137 0.040 Uiso 1 1 calc R . .
C4 C 0.1642(9) 0.2945(6) -0.0472(4) 0.027(3) Uani 1 1 d . . .
H4 H 0.1997 0.3070 -0.0760 0.032 Uiso 1 1 calc R . .
C5 C 0.0813(10) 0.1587(7) -0.0492(3) 0.030(3) Uani 1 1 d . . .
C6 C 0.0679(11) 0.0842(7) -0.0200(4) 0.046(3) Uani 1 1 d . . .
H6A H 0.1411 0.0469 -0.0236 0.068 Uiso 1 1 calc R . .
H6B H -0.0101 0.0537 -0.0270 0.068 Uiso 1 1 calc R . .
H6C H 0.0641 0.1036 0.0096 0.068 Uiso 1 1 calc R . .
C7 C 0.0925(10) 0.1357(7) -0.0953(3) 0.034(3) Uani 1 1 d . . .
H7A H 0.1033 0.1867 -0.1124 0.051 Uiso 1 1 calc R . .
H7B H 0.0153 0.1064 -0.1044 0.051 Uiso 1 1 calc R . .
H7C H 0.1660 0.0989 -0.0994 0.051 Uiso 1 1 calc R . .
C8 C 0.0183(9) 0.2991(6) -0.0479(4) 0.029(3) Uani 1 1 d . . .
H8 H -0.0113 0.3218 -0.0759 0.035 Uiso 1 1 calc R . .
C9 C -0.0361(9) 0.3510(7) -0.0117(3) 0.030(3) Uani 1 1 d . . .
H9A H -0.0184 0.4112 -0.0170 0.036 Uiso 1 1 calc R . .
H9B H -0.1293 0.3435 -0.0108 0.036 Uiso 1 1 calc R . .
C10 C 0.0203(9) 0.3259(7) 0.0307(3) 0.024(3) Uani 1 1 d . . .
H10 H 0.0006 0.2657 0.0368 0.028 Uiso 1 1 calc R . .
C11 C -0.0258(10) 0.3801(7) 0.0668(3) 0.032(3) Uani 1 1 d . . .
H11 H -0.1064 0.4081 0.0579 0.039 Uiso 1 1 calc R . .
C12 C -0.0479(10) 0.3364(7) 0.1086(3) 0.033(3) Uani 1 1 d . . .
H12A H -0.0629 0.3785 0.1313 0.039 Uiso 1 1 calc R . .
H12B H -0.1242 0.3003 0.1066 0.039 Uiso 1 1 calc R . .
C13 C -0.0682(10) 0.1576(6) 0.1647(3) 0.022(3) Uani 1 1 d . . .
C14 C -0.1158(11) 0.1224(7) 0.1277(4) 0.036(3) Uani 1 1 d . . .
H14 H -0.0779 0.1371 0.1013 0.044 Uiso 1 1 calc R . .
C15 C -0.2193(12) 0.0651(7) 0.1277(4) 0.042(4) Uani 1 1 d . . .
H15 H -0.2489 0.0407 0.1019 0.050 Uiso 1 1 calc R . .
C16 C -0.2751(10) 0.0461(7) 0.1660(4) 0.033(3) Uani 1 1 d . . .
H16 H -0.3468 0.0100 0.1661 0.039 Uiso 1 1 calc R . .
C17 C -0.2314(10) 0.0771(7) 0.2041(4) 0.036(3) Uani 1 1 d . . .
H17 H -0.2690 0.0610 0.2304 0.043 Uiso 1 1 calc R . .
C18 C -0.1282(10) 0.1341(6) 0.2029(4) 0.031(3) Uani 1 1 d . . .
H18 H -0.0984 0.1574 0.2289 0.037 Uiso 1 1 calc R . .
C19 C 0.0572(10) 0.3026(6) 0.2112(3) 0.023(3) Uani 1 1 d . . .
C20 C -0.0598(11) 0.3389(7) 0.2202(3) 0.028(3) Uani 1 1 d . . .
H20 H -0.1298 0.3259 0.2023 0.033 Uiso 1 1 calc R . .
C21 C -0.0789(10) 0.3921(7) 0.2535(3) 0.032(3) Uani 1 1 d . . .
H21 H -0.1605 0.4155 0.2584 0.039 Uiso 1 1 calc R . .
C22 C 0.0221(11) 0.4124(7) 0.2805(4) 0.036(3) Uani 1 1 d . . .
H22 H 0.0105 0.4500 0.3037 0.044 Uiso 1 1 calc R . .
C23 C 0.1406(12) 0.3761(7) 0.2727(4) 0.038(3) Uani 1 1 d . . .
H23 H 0.2096 0.3882 0.2912 0.045 Uiso 1 1 calc R . .
C24 C 0.1587(10) 0.3237(7) 0.2389(3) 0.027(3) Uani 1 1 d . . .
H24 H 0.2406 0.3009 0.2338 0.032 Uiso 1 1 calc R . .
C25 C 0.2241(10) 0.1719(8) 0.1574(4) 0.038(3) Uani 1 1 d . . .
C26 C 0.2478(11) 0.1182(8) 0.1976(4) 0.048(4) Uani 1 1 d . . .
H26A H 0.3275 0.0871 0.1943 0.072 Uiso 1 1 calc R . .
H26B H 0.1776 0.0785 0.2013 0.072 Uiso 1 1 calc R . .
H26C H 0.2534 0.1548 0.2226 0.072 Uiso 1 1 calc R . .
C27 C 0.3349(9) 0.2324(8) 0.1507(4) 0.051(4) Uani 1 1 d . . .
H27A H 0.3403 0.2710 0.1750 0.076 Uiso 1 1 calc R . .
H27B H 0.3214 0.2646 0.1245 0.076 Uiso 1 1 calc R . .
H27C H 0.4141 0.2005 0.1484 0.076 Uiso 1 1 calc R . .
C28 C 0.2140(11) 0.1129(7) 0.1194(4) 0.039(3) Uani 1 1 d . . .
H28A H 0.1946 0.1454 0.0937 0.058 Uiso 1 1 calc R . .
H28B H 0.1463 0.0720 0.1245 0.058 Uiso 1 1 calc R . .
H28C H 0.2948 0.0834 0.1155 0.058 Uiso 1 1 calc R . .
O1 O 0.0712(7) 0.4450(4) 0.0739(2) 0.0342(19) Uani 1 1 d . . .
O2 O 0.2780(8) 0.4618(5) 0.0614(3) 0.047(2) Uani 1 1 d . . .
O3 O 0.1888(6) 0.2072(4) -0.0354(2) 0.030(2) Uani 1 1 d . . .
O4 O -0.0235(6) 0.2132(4) -0.0430(2) 0.0290(19) Uani 1 1 d . . .
O5 O 0.0594(6) 0.2865(4) 0.1193(2) 0.0288(18) Uani 1 1 d . . .
Si1 Si 0.0683(3) 0.23065(18) 0.16393(10) 0.0264(8) Uani 1 1 d . . .
C51 C 0.4880(12) 0.4236(7) 0.4435(4) 0.034(3) Uani 1 1 d . . .
C52 C 0.5061(9) 0.3447(7) 0.4717(3) 0.029(3) Uani 1 1 d . . .
H52 H 0.4683 0.2945 0.4574 0.035 Uiso 1 1 calc R . .
C53 C 0.4432(10) 0.3587(7) 0.5149(3) 0.032(3) Uani 1 1 d . . .
H53A H 0.4518 0.4185 0.5229 0.038 Uiso 1 1 calc R . .
H53B H 0.3516 0.3459 0.5125 0.038 Uiso 1 1 calc R . .
C54 C 0.5006(10) 0.3047(7) 0.5498(4) 0.030(3) Uani 1 1 d . . .
H54 H 0.4628 0.3196 0.5780 0.036 Uiso 1 1 calc R . .
C55 C 0.5870(10) 0.1698(7) 0.5534(3) 0.026(3) Uani 1 1 d . . .
C56 C 0.5985(11) 0.0948(6) 0.5261(4) 0.035(3) Uani 1 1 d . . .
H56A H 0.5258 0.0577 0.5310 0.053 Uiso 1 1 calc R . .
H56B H 0.6772 0.0650 0.5330 0.053 Uiso 1 1 calc R . .
H56C H 0.6001 0.1120 0.4961 0.053 Uiso 1 1 calc R . .
C57 C 0.5771(10) 0.1504(7) 0.6007(3) 0.031(3) Uani 1 1 d . . .
H57A H 0.5605 0.2023 0.6165 0.046 Uiso 1 1 calc R . .
H57B H 0.6569 0.1256 0.6107 0.046 Uiso 1 1 calc R . .
H57C H 0.5075 0.1107 0.6056 0.046 Uiso 1 1 calc R . .
C58 C 0.6486(9) 0.3096(7) 0.5520(4) 0.028(3) Uani 1 1 d . . .
H58 H 0.6760 0.3315 0.5804 0.034 Uiso 1 1 calc R . .
C59 C 0.7049(10) 0.3633(6) 0.5161(3) 0.026(3) Uani 1 1 d . . .
H59A H 0.6835 0.4231 0.5210 0.031 Uiso 1 1 calc R . .
H59B H 0.7985 0.3579 0.5162 0.031 Uiso 1 1 calc R . .
C60 C 0.6538(9) 0.3361(7) 0.4735(3) 0.025(3) Uani 1 1 d . . .
H60 H 0.6765 0.2758 0.4690 0.030 Uiso 1 1 calc R . .
C61 C 0.7001(9) 0.3861(6) 0.4356(3) 0.022(3) Uani 1 1 d . . .
H61 H 0.7779 0.4177 0.4442 0.027 Uiso 1 1 calc R . .
C62 C 0.7282(10) 0.3398(7) 0.3963(4) 0.033(3) Uani 1 1 d . . .
H62A H 0.7433 0.3797 0.3727 0.040 Uiso 1 1 calc R . .
H62B H 0.8058 0.3057 0.4003 0.040 Uiso 1 1 calc R . .
C63 C 0.7645(9) 0.1621(7) 0.3364(3) 0.026(3) Uani 1 1 d . . .
C64 C 0.7744(10) 0.0761(7) 0.3421(4) 0.035(3) Uani 1 1 d . . .
H64 H 0.7027 0.0451 0.3514 0.042 Uiso 1 1 calc R . .
C65 C 0.8875(12) 0.0353(7) 0.3343(4) 0.051(4) Uani 1 1 d . . .
H65 H 0.8923 -0.0237 0.3384 0.062 Uiso 1 1 calc R . .
C66 C 0.9954(12) 0.0788(8) 0.3203(4) 0.045(3) Uani 1 1 d . . .
H66 H 1.0724 0.0502 0.3143 0.054 Uiso 1 1 calc R . .
C67 C 0.9858(11) 0.1658(9) 0.3156(4) 0.042(3) Uani 1 1 d . . .
H67 H 1.0579 0.1975 0.3071 0.051 Uiso 1 1 calc R . .
C68 C 0.8725(9) 0.2057(7) 0.3231(3) 0.030(3) Uani 1 1 d . . .
H68 H 0.8674 0.2647 0.3191 0.036 Uiso 1 1 calc R . .
C69 C 0.5966(9) 0.2925(6) 0.2953(3) 0.026(3) Uani 1 1 d . . .
C70 C 0.6198(9) 0.2582(7) 0.2550(3) 0.028(3) Uani 1 1 d . . .
H70 H 0.6504 0.2023 0.2531 0.034 Uiso 1 1 calc R . .
C71 C 0.5998(10) 0.3027(7) 0.2181(4) 0.032(3) Uani 1 1 d . . .
H71 H 0.6172 0.2777 0.1912 0.038 Uiso 1 1 calc R . .
C72 C 0.5542(10) 0.3842(8) 0.2202(4) 0.036(3) Uani 1 1 d . . .
H72 H 0.5379 0.4147 0.1948 0.043 Uiso 1 1 calc R . .
C73 C 0.5320(10) 0.4215(7) 0.2602(4) 0.041(3) Uani 1 1 d . . .
H73 H 0.5018 0.4776 0.2619 0.049 Uiso 1 1 calc R . .
C74 C 0.5544(10) 0.3762(6) 0.2967(4) 0.028(3) Uani 1 1 d . . .
H74 H 0.5410 0.4021 0.3236 0.033 Uiso 1 1 calc R . .
C75 C 0.4638(9) 0.1630(7) 0.3527(3) 0.027(3) Uani 1 1 d . . .
C76 C 0.4449(12) 0.1016(7) 0.3154(4) 0.043(3) Uani 1 1 d . . .
H76A H 0.3642 0.0718 0.3189 0.065 Uiso 1 1 calc R . .
H76B H 0.5147 0.0610 0.3149 0.065 Uiso 1 1 calc R . .
H76C H 0.4437 0.1329 0.2885 0.065 Uiso 1 1 calc R . .
C77 C 0.3509(9) 0.2237(7) 0.3524(3) 0.034(3) Uani 1 1 d . . .
H77A H 0.3462 0.2518 0.3246 0.051 Uiso 1 1 calc R . .
H77B H 0.3621 0.2657 0.3749 0.051 Uiso 1 1 calc R . .
H77C H 0.2723 0.1924 0.3574 0.051 Uiso 1 1 calc R . .
C78 C 0.4657(10) 0.1144(7) 0.3946(3) 0.034(3) Uani 1 1 d . . .
H78A H 0.4702 0.1539 0.4185 0.050 Uiso 1 1 calc R . .
H78B H 0.5398 0.0773 0.3952 0.050 Uiso 1 1 calc R . .
H78C H 0.3881 0.0807 0.3970 0.050 Uiso 1 1 calc R . .
O51 O 0.5992(6) 0.4468(4) 0.4260(2) 0.0310(19) Uani 1 1 d . . .
O52 O 0.3929(7) 0.4614(5) 0.4377(3) 0.044(2) Uani 1 1 d . . .
O53 O 0.4771(6) 0.2179(4) 0.5402(2) 0.0282(19) Uani 1 1 d . . .
O54 O 0.6912(6) 0.2260(5) 0.5465(2) 0.0302(19) Uani 1 1 d . . .
O55 O 0.6224(6) 0.2858(5) 0.3861(2) 0.0330(19) Uani 1 1 d . . .
Si51 Si 0.6141(3) 0.22603(19) 0.34420(9) 0.0235(8) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O2 1.201(13) . ?
C1 O1 1.377(13) . ?
C1 C2 1.517(16) . ?
C2 C3 1.536(14) . ?
C2 C10 1.575(14) . ?
C2 H2 1.0000 . ?
C3 C4 1.483(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.461(12) . ?
C4 C8 1.539(14) . ?
C4 H4 1.0000 . ?
C5 O4 1.420(13) . ?
C5 O3 1.438(12) . ?
C5 C7 1.497(14) . ?
C5 C6 1.506(15) . ?
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 O4 1.445(12) . ?
C8 C9 1.517(14) . ?
C8 H8 1.0000 . ?
C9 C10 1.512(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(14) . ?
C10 H10 1.0000 . ?
C11 O1 1.470(12) . ?
C11 C12 1.503(14) . ?
C11 H11 1.0000 . ?
C12 O5 1.421(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(14) . ?
C13 C18 1.404(14) . ?
C13 Si1 1.851(10) . ?
C14 C15 1.423(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(14) . ?
C19 C24 1.417(14) . ?
C19 Si1 1.879(11) . ?
C20 C21 1.360(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28 1.522(15) . ?
C25 C27 1.529(15) . ?
C25 C26 1.544(16) . ?
C25 Si1 1.901(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 Si1 1.663(7) . ?
C51 O52 1.183(13) . ?
C51 O51 1.346(13) . ?
C51 C52 1.551(15) . ?
C52 C53 1.524(14) . ?
C52 C60 1.563(13) . ?
C52 H52 1.0000 . ?
C53 C54 1.517(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O53 1.438(12) . ?
C54 C58 1.562(14) . ?
C54 H54 1.0000 . ?
C55 O54 1.434(12) . ?
C55 O53 1.450(12) . ?
C55 C56 1.476(14) . ?
C55 C57 1.520(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O54 1.416(12) . ?
C58 C59 1.534(14) . ?
C58 H58 1.0000 . ?
C59 C60 1.507(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.512(14) . ?
C60 H60 1.0000 . ?
C61 C62 1.465(14) . ?
C61 O51 1.469(12) . ?
C61 H61 1.0000 . ?
C62 O55 1.444(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.386(14) . ?
C63 C68 1.396(14) . ?
C63 Si51 1.900(11) . ?
C64 C65 1.380(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.402(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.372(15) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.400(14) . ?
C69 C74 1.407(13) . ?
C69 Si51 1.872(11) . ?
C70 C71 1.374(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.408(15) . ?
C72 H72 0.9500 . ?
C73 C74 1.374(14) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C78 1.527(14) . ?
C75 C77 1.533(14) . ?
C75 C76 1.538(14) . ?
C75 Si51 1.895(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O55 Si51 1.625(7) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 C1 O1 119.6(11) . . ?
O2 C1 C2 129.3(11) . . ?
O1 C1 C2 111.1(10) . . ?
C1 C2 C3 110.8(9) . . ?
C1 C2 C10 103.2(9) . . ?
C3 C2 C10 112.5(9) . . ?
C1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
C10 C2 H2 110.0 . . ?
C4 C3 C2 114.9(9) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 C3 108.7(9) . . ?
O3 C4 C8 103.1(8) . . ?
C3 C4 C8 113.2(9) . . ?
O3 C4 H4 110.6 . . ?
C3 C4 H4 110.6 . . ?
C8 C4 H4 110.6 . . ?
O4 C5 O3 104.0(8) . . ?
O4 C5 C7 110.1(9) . . ?
O3 C5 C7 111.1(9) . . ?
O4 C5 C6 109.0(9) . . ?
O3 C5 C6 108.4(9) . . ?
C7 C5 C6 113.7(10) . . ?
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 . . ?
O4 C8 C9 108.8(8) . . ?
O4 C8 C4 104.9(8) . . ?
C9 C8 C4 113.1(9) . . ?
O4 C8 H8 110.0 . . ?
C9 C8 H8 110.0 . . ?
C4 C8 H8 110.0 . . ?
C10 C9 C8 111.4(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.6(9) . . ?
C11 C10 C2 103.9(8) . . ?
C9 C10 C2 110.5(9) . . ?
C11 C10 H10 109.9 . . ?
C9 C10 H10 109.9 . . ?
C2 C10 H10 109.9 . . ?
O1 C11 C12 107.6(8) . . ?
O1 C11 C10 107.0(8) . . ?
C12 C11 C10 116.2(10) . . ?
O1 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C10 C11 H11 108.6 . . ?
O5 C12 C11 109.9(9) . . ?
O5 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O5 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C18 116.3(9) . . ?
C14 C13 Si1 121.7(8) . . ?
C18 C13 Si1 122.0(8) . . ?
C13 C14 C15 122.6(11) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 118.0(11) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 122.7(11) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 117.6(11) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C13 C18 C17 122.7(11) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C24 116.5(9) . . ?
C20 C19 Si1 118.0(8) . . ?
C24 C19 Si1 125.5(8) . . ?
C21 C20 C19 123.1(10) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 119.8(11) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 118.6(10) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 121.0(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 121.0(10) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C28 C25 C27 109.6(10) . . ?
C28 C25 C26 108.0(10) . . ?
C27 C25 C26 109.7(10) . . ?
C28 C25 Si1 109.2(8) . . ?
C27 C25 Si1 111.3(8) . . ?
C26 C25 Si1 109.0(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 O1 C11 109.8(8) . . ?
C5 O3 C4 107.2(8) . . ?
C5 O4 C8 109.1(7) . . ?
C12 O5 Si1 122.8(6) . . ?
O5 Si1 C13 107.7(4) . . ?
O5 Si1 C19 109.6(4) . . ?
C13 Si1 C19 108.9(5) . . ?
O5 Si1 C25 102.8(4) . . ?
C13 Si1 C25 111.3(5) . . ?
C19 Si1 C25 116.1(5) . . ?
O52 C51 O51 122.3(10) . . ?
O52 C51 C52 127.2(10) . . ?
O51 C51 C52 110.4(10) . . ?
C53 C52 C51 109.6(9) . . ?
C53 C52 C60 114.5(9) . . ?
C51 C52 C60 102.3(9) . . ?
C53 C52 H52 110.0 . . ?
C51 C52 H52 110.0 . . ?
C60 C52 H52 110.0 . . ?
C54 C53 C52 112.6(9) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
O53 C54 C53 109.0(9) . . ?
O53 C54 C58 103.3(8) . . ?
C53 C54 C58 113.7(9) . . ?
O53 C54 H54 110.2 . . ?
C53 C54 H54 110.2 . . ?
C58 C54 H54 110.2 . . ?
O54 C55 O53 103.8(7) . . ?
O54 C55 C56 110.8(9) . . ?
O53 C55 C56 109.1(8) . . ?
O54 C55 C57 109.2(8) . . ?
O53 C55 C57 109.4(8) . . ?
C56 C55 C57 114.1(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O54 C58 C59 108.2(8) . . ?
O54 C58 C54 105.3(9) . . ?
C59 C58 C54 112.4(9) . . ?
O54 C58 H58 110.3 . . ?
C59 C58 H58 110.3 . . ?
C54 C58 H58 110.3 . . ?
C60 C59 C58 110.7(9) . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 115.5(9) . . ?
C59 C60 C52 111.2(9) . . ?
C61 C60 C52 104.4(9) . . ?
C59 C60 H60 108.5 . . ?
C61 C60 H60 108.5 . . ?
C52 C60 H60 108.5 . . ?
C62 C61 O51 107.8(8) . . ?
C62 C61 C60 117.4(9) . . ?
O51 C61 C60 105.9(8) . . ?
C62 C61 H61 108.5 . . ?
O51 C61 H61 108.5 . . ?
C60 C61 H61 108.5 . . ?
O55 C62 C61 109.4(8) . . ?
O55 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O55 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C68 118.0(10) . . ?
C64 C63 Si51 125.1(8) . . ?
C68 C63 Si51 116.9(8) . . ?
C65 C64 C63 120.5(11) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.5(10) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C67 C66 C65 117.7(11) . . ?
C67 C66 H66 121.2 . . ?
C65 C66 H66 121.2 . . ?
C68 C67 C66 120.2(12) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C63 122.0(10) . . ?
C67 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?
C70 C69 C74 116.9(10) . . ?
C70 C69 Si51 120.2(8) . . ?
C74 C69 Si51 122.9(8) . . ?
C71 C70 C69 122.3(11) . . ?
C71 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
C70 C71 C72 119.7(11) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 119.7(11) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.5(11) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C69 121.8(11) . . ?
C73 C74 H74 119.1 . . ?
C69 C74 H74 119.1 . . ?
C78 C75 C77 109.6(8) . . ?
C78 C75 C76 109.6(9) . . ?
C77 C75 C76 107.3(8) . . ?
C78 C75 Si51 112.2(7) . . ?
C77 C75 Si51 108.3(7) . . ?
C76 C75 Si51 109.8(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C51 O51 C61 111.4(8) . . ?
C54 O53 C55 108.1(7) . . ?
C58 O54 C55 109.1(7) . . ?
C62 O55 Si51 124.8(6) . . ?
O55 Si51 C69 109.6(4) . . ?
O55 Si51 C75 104.1(4) . . ?
C69 Si51 C75 109.4(4) . . ?
O55 Si51 C63 112.0(4) . . ?
C69 Si51 C63 106.2(5) . . ?
C75 Si51 C63 115.6(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              20.80
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.335
_refine_diff_density_min   -0.270
_refine_diff_density_rms    0.059
