 
data_BZ_G382_0m
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C18 H34 O5 Si'
_chemical_formula_sum
 'C18 H34 O5 Si' 
_chemical_formula_weight          358.54

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.2541   0.3302
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    8.0101(6)
_cell_length_b                    8.1359(7)
_cell_length_c                    33.077(2)
_cell_angle_alpha                 90
_cell_angle_beta                  96.127(4)
_cell_angle_gamma                 90
_cell_volume                      2143.3(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     2940 
_cell_measurement_theta_min       4.03 
_cell_measurement_theta_max       60.17 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     1.111          
_exptl_crystal_F_000              784
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.590
_exptl_crystal_size_mid           0.499
_exptl_crystal_size_min           0.162
_exptl_absorpt_coefficient_mu     1.144
_shelx_estimated_absorpt_T_min    0.552
_shelx_estimated_absorpt_T_max    0.836
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5520 
_exptl_absorpt_correction_T_max   0.8360 
_exptl_absorpt_process_details    'sadabs' 
 
_exptl_special_details
;
 Crystal selected for X-ray experiment was thin plate
 with dimentions 0.59 mm x 0.50 mm x 0.16 mm
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             24104
_diffrn_reflns_av_unetI/netI      0.1015
_diffrn_reflns_av_R_equivalents   0.0860
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          4.032
_diffrn_reflns_theta_max          60.169
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.863
_diffrn_measured_fraction_theta_full  0.712
_diffrn_reflns_Laue_measured_fraction_max    0.863
_diffrn_reflns_Laue_measured_fraction_full   0.712
_diffrn_reflns_point_group_measured_fraction_max   0.862
_diffrn_reflns_point_group_measured_fraction_full  0.708
_reflns_number_total              4491
_reflns_number_gt                 2940
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.847
_reflns_Friedel_fraction_max      0.861
_reflns_Friedel_fraction_full     0.703
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
 
_refine_special_details
;
 Refined as a 2-component inversion twin.
 Unresolvable disorder on isopropyl group.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1496P)²+13.9562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.23(18)
_chemical_absolute_configuration  'rm'
_refine_ls_number_reflns          4491
_refine_ls_number_parameters      447
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1686
_refine_ls_R_factor_gt            0.1221
_refine_ls_wR_factor_ref          0.3319
_refine_ls_wR_factor_gt           0.3039
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.029
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.001
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Si1 Si 0.6595(7) 0.1966(8) 0.83555(15) 0.0611(16) Uani 1 1 d . . . . .
Si2 Si 0.3026(6) 0.5988(8) 0.66437(16) 0.0593(16) Uani 1 1 d . . . . .
O1 O 0.7606(15) -0.0145(19) 0.9592(4) 0.058(4) Uani 1 1 d . . . . .
O2 O 0.7741(19) 0.2530(17) 0.9645(4) 0.068(4) Uani 1 1 d . . . . .
O3 O 0.7548(14) 0.0848(17) 0.8726(3) 0.060(4) Uani 1 1 d . . . . .
O4 O 0.4885(14) -0.2220(16) 0.9460(4) 0.057(4) Uani 1 1 d . . . . .
H4 H 0.4749 -0.1411 0.9601 0.085 Uiso 1 1 calc R U . . .
O5 O 0.5585(17) -0.409(2) 1.0165(5) 0.086(5) Uani 1 1 d . . . . .
H5 H 0.5937 -0.5003 1.0233 0.130 Uiso 1 1 calc R U . . .
O6 O 0.2938(14) 0.8075(15) 0.5388(3) 0.043(3) Uani 1 1 d . . . . .
O7 O 0.3079(18) 0.5393(17) 0.5334(5) 0.073(4) Uani 1 1 d . . . . .
O8 O 0.3642(14) 0.7193(15) 0.6269(3) 0.052(3) Uani 1 1 d . . . . .
O9 O 0.0314(15) 1.0240(18) 0.5532(5) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.0351 0.9234 0.5543 0.103 Uiso 1 1 calc R U . . .
O10 O 0.0419(15) 1.206(2) 0.4834(5) 0.076(4) Uani 1 1 d . . . . .
H10 H -0.0418 1.1601 0.4903 0.114 Uiso 1 1 calc R U . . .
C1 C 0.800(2) 0.132(3) 0.9448(5) 0.048(5) Uani 1 1 d . . . . .
C2 C 0.8785(19) 0.140(2) 0.9053(5) 0.048(5) Uani 1 1 d . . . . .
H2 H 0.9064 0.2544 0.9001 0.058 Uiso 1 1 calc R U . . .
C3 C 1.038(2) 0.040(3) 0.9072(6) 0.061(6) Uani 1 1 d . . . . .
H3 H 1.1236 0.0835 0.8937 0.073 Uiso 1 1 calc R U . . .
C4 C 1.068(2) -0.093(3) 0.9247(6) 0.060(6) Uani 1 1 d . . . . .
H4A H 1.1794 -0.1263 0.9243 0.072 Uiso 1 1 calc R U . . .
C5 C 0.967(2) -0.213(2) 0.9461(5) 0.034(4) Uani 1 1 d . . . . .
H5A H 1.0042 -0.2078 0.9753 0.041 Uiso 1 1 calc R U . . .
C6 C 0.780(2) -0.167(2) 0.9396(5) 0.045(5) Uani 1 1 d . . . . .
H6 H 0.7478 -0.1522 0.9104 0.054 Uiso 1 1 calc R U . . .
C7 C 0.991(3) -0.394(3) 0.9312(7) 0.091(7) Uani 1 1 d . . . . .
H7A H 0.9384 -0.4062 0.9039 0.137 Uiso 1 1 calc R U . . .
H7B H 0.9398 -0.4694 0.9487 0.137 Uiso 1 1 calc R U . . .
H7C H 1.1084 -0.4185 0.9320 0.137 Uiso 1 1 calc R U . . .
C8 C 0.6561(19) -0.284(3) 0.9556(5) 0.046(5) Uani 1 1 d . . . . .
H8 H 0.6642 -0.3897 0.9418 0.055 Uiso 1 1 calc R U . . .
C9 C 0.693(3) -0.313(3) 1.0020(6) 0.079(7) Uani 1 1 d . . . . .
H9A H 0.7983 -0.3711 1.0077 0.095 Uiso 1 1 calc R U . . .
H9B H 0.7021 -0.2083 1.0161 0.095 Uiso 1 1 calc R U . . .
C10 C 0.499(4) 0.059(4) 0.8102(7) 0.119(11) Uani 1 1 d . . . . .
H10A H 0.5627 -0.0334 0.8008 0.143 Uiso 1 1 calc R U . . .
C11 C 0.400(4) 0.124(5) 0.7716(8) 0.162(17) Uani 1 1 d . . . . .
H11A H 0.3443 0.0344 0.7569 0.243 Uiso 1 1 calc R U . . .
H11B H 0.4751 0.1768 0.7550 0.243 Uiso 1 1 calc R U . . .
H11C H 0.3177 0.2019 0.7787 0.243 Uiso 1 1 calc R U . . .
C12 C 0.373(4) -0.021(6) 0.8356(9) 0.169(17) Uani 1 1 d . . . . .
H12A H 0.3332 0.0591 0.8535 0.253 Uiso 1 1 calc R U . . .
H12B H 0.4270 -0.1092 0.8512 0.253 Uiso 1 1 calc R U . . .
H12C H 0.2803 -0.0636 0.8179 0.253 Uiso 1 1 calc R U . . .
C13 C 0.806(4) 0.250(3) 0.7975(6) 0.100(9) Uani 1 1 d . . . . .
H13 H 0.7391 0.2978 0.7738 0.120 Uiso 1 1 calc R U . . .
C14 C 0.939(4) 0.392(6) 0.8163(8) 0.18(2) Uani 1 1 d . . . . .
H14A H 1.0090 0.3471 0.8390 0.269 Uiso 1 1 calc R U . . .
H14B H 0.8778 0.4842 0.8251 0.269 Uiso 1 1 calc R U . . .
H14C H 1.0075 0.4263 0.7958 0.269 Uiso 1 1 calc R U . . .
C15 C 0.894(4) 0.080(5) 0.7824(11) 0.169(16) Uani 1 1 d . . . . .
H15A H 0.9714 0.1066 0.7631 0.253 Uiso 1 1 calc R U . . .
H15B H 0.8086 0.0078 0.7698 0.253 Uiso 1 1 calc R U . . .
H15C H 0.9532 0.0256 0.8054 0.253 Uiso 1 1 calc R U . . .
C16 C 0.577(3) 0.378(3) 0.8587(6) 0.069(6) Uani 1 1 d . . . . .
H16 H 0.6719 0.4283 0.8752 0.083 Uiso 1 1 calc R U . . .
C17 C 0.444(3) 0.348(3) 0.8871(8) 0.096(8) Uani 1 1 d . . . . .
H17A H 0.4197 0.4493 0.9001 0.144 Uiso 1 1 calc R U . . .
H17B H 0.4853 0.2690 0.9074 0.144 Uiso 1 1 calc R U . . .
H17C H 0.3443 0.3067 0.8720 0.144 Uiso 1 1 calc R U . . .
C18 C 0.510(5) 0.513(5) 0.8256(9) 0.173(17) Uani 1 1 d . . . . .
H18A H 0.4831 0.4612 0.7997 0.260 Uiso 1 1 calc R U . . .
H18B H 0.5949 0.5948 0.8236 0.260 Uiso 1 1 calc R U . . .
H18C H 0.4107 0.5646 0.8338 0.260 Uiso 1 1 calc R U . . .
C21 C 0.347(2) 0.665(3) 0.5541(6) 0.054(5) Uani 1 1 d . . . . .
C22 C 0.461(2) 0.665(2) 0.5950(5) 0.044(5) Uani 1 1 d . . . . .
H22 H 0.4911 0.5503 0.6010 0.053 Uiso 1 1 calc R U . . .
C23 C 0.616(2) 0.752(3) 0.5917(7) 0.068(7) Uani 1 1 d . . . . .
H23 H 0.7131 0.6980 0.6021 0.082 Uiso 1 1 calc R U . . .
C24 C 0.638(2) 0.902(3) 0.5755(6) 0.054(5) Uani 1 1 d . . . . .
H24 H 0.7474 0.9436 0.5788 0.065 Uiso 1 1 calc R U . . .
C25 C 0.509(2) 1.009(2) 0.5530(5) 0.041(5) Uani 1 1 d D . . . .
H25 H 0.5194 1.0049 0.5238 0.049 Uiso 1 1 calc R U . . .
C26 C 0.331(2) 0.966(2) 0.5613(5) 0.043(5) Uani 1 1 d . . . . .
H26 H 0.3255 0.9500 0.5905 0.052 Uiso 1 1 calc R U . . .
C27 C 0.546(2) 1.186(3) 0.5694(7) 0.088(8) Uani 1 1 d D . . . .
H27A H 0.5270 1.1909 0.5975 0.132 Uiso 1 1 calc R U . . .
H27B H 0.4738 1.2624 0.5541 0.132 Uiso 1 1 calc R U . . .
H27C H 0.6613 1.2133 0.5668 0.132 Uiso 1 1 calc R U . . .
C28 C 0.1940(18) 1.088(2) 0.5436(5) 0.046(5) Uani 1 1 d . . . . .
H28 H 0.2139 1.1935 0.5574 0.055 Uiso 1 1 calc R U . . .
C29 C 0.188(2) 1.116(3) 0.4986(7) 0.088(8) Uani 1 1 d . . . . .
H29A H 0.2874 1.1760 0.4929 0.105 Uiso 1 1 calc R U . . .
H29B H 0.1886 1.0107 0.4848 0.105 Uiso 1 1 calc R U . . .
C30 C 0.179(3) 0.747(3) 0.6914(6) 0.073(7) Uani 1 1 d . . . . .
H30 H 0.2550 0.8376 0.7006 0.088 Uiso 1 1 calc R U . . .
C31 C 0.113(3) 0.671(3) 0.7304(6) 0.083(7) Uani 1 1 d . . . . .
H31A H 0.0577 0.7547 0.7445 0.125 Uiso 1 1 calc R U . . .
H31B H 0.2059 0.6279 0.7479 0.125 Uiso 1 1 calc R U . . .
H31C H 0.0353 0.5842 0.7225 0.125 Uiso 1 1 calc R U . . .
C32 C 0.026(3) 0.825(3) 0.6648(8) 0.099(8) Uani 1 1 d . . . . .
H32A H -0.0650 0.7477 0.6619 0.148 Uiso 1 1 calc R U . . .
H32B H 0.0581 0.8524 0.6385 0.148 Uiso 1 1 calc R U . . .
H32C H -0.0091 0.9229 0.6778 0.148 Uiso 1 1 calc R U . . .
C33 C 0.488(3) 0.536(3) 0.6995(5) 0.069(7) Uani 1 1 d . . . . .
H33 H 0.4446 0.4821 0.7227 0.083 Uiso 1 1 calc R U . . .
C34 C 0.597(3) 0.691(4) 0.7175(8) 0.112(10) Uani 1 1 d . . . . .
H34A H 0.6721 0.6570 0.7406 0.168 Uiso 1 1 calc R U . . .
H34B H 0.5235 0.7749 0.7256 0.168 Uiso 1 1 calc R U . . .
H34C H 0.6617 0.7340 0.6969 0.168 Uiso 1 1 calc R U . . .
C35 C 0.610(3) 0.415(3) 0.6835(7) 0.097(9) Uani 1 1 d . . . . .
H35A H 0.6644 0.4668 0.6623 0.146 Uiso 1 1 calc R U . . .
H35B H 0.5498 0.3201 0.6729 0.146 Uiso 1 1 calc R U . . .
H35C H 0.6927 0.3834 0.7052 0.146 Uiso 1 1 calc R U . . .
C36 C 0.198(3) 0.417(3) 0.6426(7) 0.075(7) Uani 1 1 d . . . . .
H36 H 0.2780 0.3616 0.6269 0.090 Uiso 1 1 calc R U . A 2
C37 C 0.150(4) 0.301(4) 0.6710(9) 0.133(11) Uiso 1 1 d . . . B 2
H37D H 0.1248 0.3567 0.6952 0.199 Uiso 1 1 calc R U . B 2
H37E H 0.2399 0.2246 0.6776 0.199 Uiso 1 1 calc R U . B 2
H37F H 0.0519 0.2425 0.6594 0.199 Uiso 1 1 calc R U . B 2
C38 C 0.044(3) 0.448(4) 0.6137(7) 0.098(9) Uani 1 1 d . . . . .
H38A H -0.0047 0.3451 0.6044 0.146 Uiso 1 1 calc R U . . .
H38B H 0.0734 0.5102 0.5908 0.146 Uiso 1 1 calc R U . . .
H38C H -0.0365 0.5090 0.6273 0.146 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Si1 O3 1.647(12) . ?
Si1 C16 1.82(2) . ?
Si1 C10 1.84(3) . ?
Si1 C13 1.86(3) . ?
Si2 O8 1.696(12) . ?
Si2 C36 1.81(2) . ?
Si2 C30 1.85(2) . ?
Si2 C33 1.86(2) . ?
O1 C1 1.33(2) . ?
O1 C6 1.42(2) . ?
O2 C1 1.21(2) . ?
O3 C2 1.455(19) . ?
O4 C8 1.437(19) . ?
O4 H4 0.8200 . ?
O5 C9 1.45(2) . ?
O5 H5 0.8200 . ?
O6 C21 1.32(2) . ?
O6 C26 1.50(2) . ?
O7 C21 1.25(2) . ?
O8 C22 1.440(19) . ?
O9 C28 1.47(2) . ?
O9 H9 0.8200 . ?
O10 C29 1.43(2) . ?
O10 H10 0.8200 . ?
C1 C2 1.51(2) . ?
C2 C3 1.51(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.24(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.49(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.54(2) . ?
C5 C7 1.57(3) . ?
C5 H5A 0.9800 . ?
C6 C8 1.51(2) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.55(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.52(3) . ?
C10 C12 1.52(4) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.66(4) . ?
C13 C14 1.64(4) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.51(3) . ?
C16 C18 1.60(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.55(2) . ?
C22 C23 1.44(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.35(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.49(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.52(2) . ?
C25 C27 1.55(2) . ?
C25 H25 0.9800 . ?
C26 C28 1.55(2) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.50(3) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.57(3) . ?
C30 C32 1.56(3) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C35 1.51(3) . ?
C33 C34 1.62(3) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.42(3) . ?
C36 C38 1.50(3) . ?
C36 H36 0.9800 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O3 Si1 C16 107.2(8) . . ?
O3 Si1 C10 104.5(11) . . ?
C16 Si1 C10 114.5(14) . . ?
O3 Si1 C13 111.0(10) . . ?
C16 Si1 C13 112.3(11) . . ?
C10 Si1 C13 107.2(12) . . ?
O8 Si2 C36 109.8(8) . . ?
O8 Si2 C30 100.8(8) . . ?
C36 Si2 C30 118.4(11) . . ?
O8 Si2 C33 109.9(8) . . ?
C36 Si2 C33 109.3(11) . . ?
C30 Si2 C33 108.2(9) . . ?
C1 O1 C6 125.4(14) . . ?
C2 O3 Si1 127.5(12) . . ?
C8 O4 H4 109.5 . . ?
C9 O5 H5 109.5 . . ?
C21 O6 C26 121.7(14) . . ?
C22 O8 Si2 125.4(11) . . ?
C28 O9 H9 109.5 . . ?
C29 O10 H10 109.5 . . ?
O2 C1 O1 118.5(17) . . ?
O2 C1 C2 122.8(17) . . ?
O1 C1 C2 118.7(18) . . ?
O3 C2 C3 111.9(15) . . ?
O3 C2 C1 108.3(13) . . ?
C3 C2 C1 111.7(15) . . ?
O3 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C4 C3 C2 128.0(18) . . ?
C4 C3 H3 116.0 . . ?
C2 C3 H3 116.0 . . ?
C3 C4 C5 134.4(18) . . ?
C3 C4 H4A 112.8 . . ?
C5 C4 H4A 112.8 . . ?
C4 C5 C6 110.2(15) . . ?
C4 C5 C7 111.9(15) . . ?
C6 C5 C7 109.4(14) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C7 C5 H5A 108.4 . . ?
O1 C6 C8 106.5(14) . . ?
O1 C6 C5 107.4(14) . . ?
C8 C6 C5 117.6(15) . . ?
O1 C6 H6 108.3 . . ?
C8 C6 H6 108.3 . . ?
C5 C6 H6 108.3 . . ?
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 C6 109.6(15) . . ?
O4 C8 C9 110.2(14) . . ?
C6 C8 C9 112.6(15) . . ?
O4 C8 H8 108.1 . . ?
C6 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
O5 C9 C8 110.0(15) . . ?
O5 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C12 107(2) . . ?
C11 C10 Si1 117(2) . . ?
C12 C10 Si1 119(2) . . ?
C11 C10 H10A 104.2 . . ?
C12 C10 H10A 104.2 . . ?
Si1 C10 H10A 104.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 115(3) . . ?
C15 C13 Si1 109.1(17) . . ?
C14 C13 Si1 109.7(15) . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.7 . . ?
Si1 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.3(19) . . ?
C17 C16 Si1 116.3(18) . . ?
C18 C16 Si1 112.3(17) . . ?
C17 C16 H16 106.0 . . ?
C18 C16 H16 106.0 . . ?
Si1 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C21 O6 117.2(17) . . ?
O7 C21 C22 125(2) . . ?
O6 C21 C22 118(2) . . ?
O8 C22 C23 116.0(15) . . ?
O8 C22 C21 109.1(13) . . ?
C23 C22 C21 111.4(15) . . ?
O8 C22 H22 106.6 . . ?
C23 C22 H22 106.6 . . ?
C21 C22 H22 106.6 . . ?
C24 C23 C22 128.8(18) . . ?
C24 C23 H23 115.6 . . ?
C22 C23 H23 115.6 . . ?
C23 C24 C25 127.5(18) . . ?
C23 C24 H24 116.2 . . ?
C25 C24 H24 116.2 . . ?
C24 C25 C26 112.9(15) . . ?
C24 C25 C27 105.6(15) . . ?
C26 C25 C27 107.5(14) . . ?
C24 C25 H25 110.2 . . ?
C26 C25 H25 110.2 . . ?
C27 C25 H25 110.2 . . ?
O6 C26 C25 104.6(13) . . ?
O6 C26 C28 105.4(13) . . ?
C25 C26 C28 115.0(14) . . ?
O6 C26 H26 110.5 . . ?
C25 C26 H26 110.5 . . ?
C28 C26 H26 110.5 . . ?
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 . . ?
O9 C28 C29 109.5(14) . . ?
O9 C28 C26 107.6(14) . . ?
C29 C28 C26 114.7(16) . . ?
O9 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C26 C28 H28 108.3 . . ?
O10 C29 C28 111.5(17) . . ?
O10 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
O10 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C32 107.9(17) . . ?
C31 C30 Si2 112.5(17) . . ?
C32 C30 Si2 114.8(14) . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
Si2 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 107(2) . . ?
C35 C33 Si2 117.5(14) . . ?
C34 C33 Si2 112.3(16) . . ?
C35 C33 H33 106.5 . . ?
C34 C33 H33 106.5 . . ?
Si2 C33 H33 106.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 106(2) . . ?
C37 C36 Si2 115.3(19) . . ?
C38 C36 Si2 115.6(18) . . ?
C37 C36 H36 106.5 . . ?
C38 C36 H36 106.5 . . ?
Si2 C36 H36 106.5 . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
H37D C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C16 Si1 O3 C2 -49.8(15) . . . . ?
C10 Si1 O3 C2 -171.7(16) . . . . ?
C13 Si1 O3 C2 73.1(16) . . . . ?
C36 Si2 O8 C22 -51.8(15) . . . . ?
C30 Si2 O8 C22 -177.5(13) . . . . ?
C33 Si2 O8 C22 68.5(15) . . . . ?
C6 O1 C1 O2 178.7(18) . . . . ?
C6 O1 C1 C2 -3(2) . . . . ?
Si1 O3 C2 C3 -125.3(14) . . . . ?
Si1 O3 C2 C1 111.1(15) . . . . ?
O2 C1 C2 O3 -115.0(19) . . . . ?
O1 C1 C2 O3 67(2) . . . . ?
O2 C1 C2 C3 121(2) . . . . ?
O1 C1 C2 C3 -57(2) . . . . ?
O3 C2 C3 C4 -85(3) . . . . ?
C1 C2 C3 C4 37(3) . . . . ?
C2 C3 C4 C5 7(4) . . . . ?
C3 C4 C5 C6 9(3) . . . . ?
C3 C4 C5 C7 131(3) . . . . ?
C1 O1 C6 C8 -155.6(15) . . . . ?
C1 O1 C6 C5 77.6(19) . . . . ?
C4 C5 C6 O1 -65.8(17) . . . . ?
C7 C5 C6 O1 170.8(15) . . . . ?
C4 C5 C6 C8 174.1(15) . . . . ?
C7 C5 C6 C8 51(2) . . . . ?
O1 C6 C8 O4 60.6(17) . . . . ?
C5 C6 C8 O4 -178.9(14) . . . . ?
O1 C6 C8 C9 -62(2) . . . . ?
C5 C6 C8 C9 58(2) . . . . ?
O4 C8 C9 O5 50(2) . . . . ?
C6 C8 C9 O5 172.7(17) . . . . ?
O3 Si1 C10 C11 -174(2) . . . . ?
C16 Si1 C10 C11 69(3) . . . . ?
C13 Si1 C10 C11 -56(3) . . . . ?
O3 Si1 C10 C12 55(3) . . . . ?
C16 Si1 C10 C12 -62(3) . . . . ?
C13 Si1 C10 C12 173(3) . . . . ?
O3 Si1 C13 C15 53(2) . . . . ?
C16 Si1 C13 C15 172.8(19) . . . . ?
C10 Si1 C13 C15 -61(2) . . . . ?
O3 Si1 C13 C14 -74(2) . . . . ?
C16 Si1 C13 C14 46(2) . . . . ?
C10 Si1 C13 C14 173(2) . . . . ?
O3 Si1 C16 C17 -63.3(18) . . . . ?
C10 Si1 C16 C17 52.0(19) . . . . ?
C13 Si1 C16 C17 174.6(16) . . . . ?
O3 Si1 C16 C18 170(2) . . . . ?
C10 Si1 C16 C18 -75(2) . . . . ?
C13 Si1 C16 C18 48(2) . . . . ?
C26 O6 C21 O7 179.2(15) . . . . ?
C26 O6 C21 C22 -4(2) . . . . ?
Si2 O8 C22 C23 -123.6(15) . . . . ?
Si2 O8 C22 C21 109.6(16) . . . . ?
O7 C21 C22 O8 -116.3(19) . . . . ?
O6 C21 C22 O8 67.6(18) . . . . ?
O7 C21 C22 C23 114(2) . . . . ?
O6 C21 C22 C23 -62(2) . . . . ?
O8 C22 C23 C24 -77(3) . . . . ?
C21 C22 C23 C24 48(3) . . . . ?
C22 C23 C24 C25 -7(4) . . . . ?
C23 C24 C25 C26 20(3) . . . . ?
C23 C24 C25 C27 137(2) . . . . ?
C21 O6 C26 C25 81.1(17) . . . . ?
C21 O6 C26 C28 -157.2(14) . . . . ?
C24 C25 C26 O6 -73.0(17) . . . . ?
C27 C25 C26 O6 170.9(14) . . . . ?
C24 C25 C26 C28 171.8(15) . . . . ?
C27 C25 C26 C28 55.7(19) . . . . ?
O6 C26 C28 O9 63.4(16) . . . . ?
C25 C26 C28 O9 178.2(14) . . . . ?
O6 C26 C28 C29 -58.7(19) . . . . ?
C25 C26 C28 C29 56(2) . . . . ?
O9 C28 C29 O10 49(2) . . . . ?
C26 C28 C29 O10 169.8(16) . . . . ?
O8 Si2 C30 C31 -176.5(15) . . . . ?
C36 Si2 C30 C31 63.7(18) . . . . ?
C33 Si2 C30 C31 -61.2(18) . . . . ?
O8 Si2 C30 C32 59.5(19) . . . . ?
C36 Si2 C30 C32 -60(2) . . . . ?
C33 Si2 C30 C32 174.9(18) . . . . ?
O8 Si2 C33 C35 -70(2) . . . . ?
C36 Si2 C33 C35 51(2) . . . . ?
C30 Si2 C33 C35 -179.1(18) . . . . ?
O8 Si2 C33 C34 54.8(17) . . . . ?
C36 Si2 C33 C34 175.5(16) . . . . ?
C30 Si2 C33 C34 -54.4(18) . . . . ?
O8 Si2 C36 C37 176.0(19) . . . . ?
C30 Si2 C36 C37 -69(2) . . . . ?
C33 Si2 C36 C37 55(2) . . . . ?
O8 Si2 C36 C38 -59.8(18) . . . . ?
C30 Si2 C36 C38 55.2(19) . . . . ?
C33 Si2 C36 C38 179.5(16) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O9 H9 O10  0.82 2.21 2.89(2) 140.1 2_546
O9 H9 O6  0.82 2.38 2.821(17) 114.4 .
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O9 H9 O10  0.82 2.21 2.89(2) 140.1 2_546
O9 H9 O6  0.82 2.38 2.821(17) 114.4 .
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O9 H9 O6  0.82 2.38 2.821(17) 114.4 .
O9 H9 O10  0.82 2.21 2.89(2) 140.1 2_546
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O9 H9 O6  0.82 2.38 2.821(17) 114.4 .
O9 H9 O10  0.82 2.21 2.89(2) 140.1 2_546
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
O4 H4 O5  0.82 2.07 2.877(19) 167.2 2_657
O5 H5 O4  0.82 2.20 2.877(19) 139.4 2_647
O10 H10 O7  0.82 2.40 3.108(19) 145.0 2_556
O10 H10 O9  0.82 2.37 2.75(2) 108.8 .
C5 H5A O2  0.98 2.54 3.44(2) 151.5 2_747
C6 H6 O3  0.98 2.30 3.01(2) 128.3 .
C25 H25 O7  0.98 2.48 3.36(2) 149.5 2_656
C26 H26 O8  0.98 2.23 2.94(2) 128.4 .
 
_refine_diff_density_max    1.004
_refine_diff_density_min   -0.422
_refine_diff_density_rms    0.103

_shelxl_version_number 2014-3



