# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ar160769_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1547340'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H58 O3 Si2'
_chemical_formula_weight         534.95

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.4726(6)
_cell_length_b                   20.1154(16)
_cell_length_c                   23.4601(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3526.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      64.30

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.098
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5325
_exptl_absorpt_correction_T_max  0.6712
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec QuazarTM MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35935
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         65.090
_diffrn_reflns_theta_full        65.090
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5895
_reflns_number_gt                4415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.972

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  PLATON
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1468 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.034(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5895
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4390(5) 0.33368(19) 0.4524(2) 0.0695(11) Uani 1 1 d . . . . .
H1 H 0.3270 0.3254 0.4729 0.083 Uiso 1 1 calc R U . . .
C2 C 0.4275(6) 0.2958(2) 0.3948(2) 0.0736(12) Uani 1 1 d . . . . .
H2 H 0.3571 0.2557 0.4023 0.088 Uiso 1 1 calc R U . . .
C3 C 0.3268(6) 0.3337(2) 0.3490(3) 0.0808(13) Uani 1 1 d . . . . .
C4A C 0.2919(5) 0.43455(19) 0.4101(2) 0.0683(11) Uani 1 1 d . . . . .
C4 C 0.2694(6) 0.3947(2) 0.3569(3) 0.0770(13) Uani 1 1 d . . . . .
H4 H 0.2097 0.4149 0.3267 0.092 Uiso 1 1 calc R U . . .
C5 C 0.3243(5) 0.50774(19) 0.3944(2) 0.0707(12) Uani 1 1 d . . . . .
H5 H 0.2199 0.5243 0.3735 0.085 Uiso 1 1 calc R U . . .
C7 C 0.5011(7) 0.5241(2) 0.4851(2) 0.0793(12) Uani 1 1 d . . . . .
H7 H 0.6150 0.5300 0.4650 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3508(6) 0.5501(2) 0.4468(3) 0.0815(13) Uani 1 1 d . . . . .
H6A H 0.2402 0.5513 0.4684 0.098 Uiso 1 1 calc R U . . .
H6B H 0.3786 0.5952 0.4352 0.098 Uiso 1 1 calc R U . . .
C8 C 0.4803(6) 0.4501(2) 0.5000(2) 0.0731(11) Uani 1 1 d . . . . .
H8 H 0.3711 0.4451 0.5227 0.088 Uiso 1 1 calc R U . . .
C8A C 0.4566(5) 0.40974(19) 0.4452(2) 0.0684(11) Uani 1 1 d . . . . .
H8A H 0.5630 0.4177 0.4217 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5856(7) 0.2994(2) 0.4848(3) 0.0809(13) Uani 1 1 d . . . . .
H9 H 0.7033 0.3116 0.4774 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2897(10) 0.2965(3) 0.2948(3) 0.1076(18) Uani 1 1 d . . . . .
H10A H 0.3962 0.2952 0.2720 0.161 Uiso 1 1 calc R U . . .
H10B H 0.1961 0.3185 0.2741 0.161 Uiso 1 1 calc R U . . .
H10C H 0.2532 0.2519 0.3037 0.161 Uiso 1 1 calc R U . . .
C11 C 0.1135(6) 0.4297(2) 0.4430(3) 0.0831(14) Uani 1 1 d . . . . .
H11A H 0.1252 0.4516 0.4791 0.125 Uiso 1 1 calc R U . . .
H11B H 0.0839 0.3838 0.4490 0.125 Uiso 1 1 calc R U . . .
H11C H 0.0203 0.4506 0.4213 0.125 Uiso 1 1 calc R U . . .
C12 C 0.6391(8) 0.4295(3) 0.5373(3) 0.0955(16) Uani 1 1 d . . . . .
H12A H 0.6122 0.3884 0.5561 0.143 Uiso 1 1 calc R U . . .
H12B H 0.6613 0.4634 0.5653 0.143 Uiso 1 1 calc R U . . .
H12C H 0.7434 0.4240 0.5139 0.143 Uiso 1 1 calc R U . . .
C13 C 0.6083(6) 0.2717(2) 0.3717(2) 0.0805(13) Uani 1 1 d . . . . .
C14 C 0.6589(7) 0.2075(3) 0.3753(3) 0.0904(15) Uani 1 1 d . . . . .
C15 C 0.5484(10) 0.1532(3) 0.4020(3) 0.113(2) Uani 1 1 d . . . . .
H15A H 0.5652 0.1537 0.4425 0.170 Uiso 1 1 calc R U . . .
H15B H 0.5851 0.1109 0.3870 0.170 Uiso 1 1 calc R U . . .
H15C H 0.4243 0.1604 0.3934 0.170 Uiso 1 1 calc R U . . .
C16 C 0.7259(8) 0.3234(3) 0.3450(4) 0.111(2) Uani 1 1 d . . . . .
H16A H 0.6671 0.3658 0.3464 0.166 Uiso 1 1 calc R U . . .
H16B H 0.7489 0.3117 0.3060 0.166 Uiso 1 1 calc R U . . .
H16C H 0.8370 0.3258 0.3654 0.166 Uiso 1 1 calc R U . . .
C17 C 0.8376(9) 0.1848(4) 0.3533(4) 0.120(2) Uani 1 1 d . . . . .
H17A H 0.8510 0.1985 0.3143 0.181 Uiso 1 1 calc R U . . .
H17B H 0.8449 0.1373 0.3556 0.181 Uiso 1 1 calc R U . . .
H17C H 0.9310 0.2043 0.3759 0.181 Uiso 1 1 calc R U . . .
C51 C 0.7432(7) 0.5694(3) 0.2913(4) 0.1023(19) Uani 1 1 d . . . . .
C52 C 0.3723(10) 0.6326(4) 0.2994(5) 0.145(4) Uani 1 1 d . . . . .
H52A H 0.2461 0.6238 0.3000 0.217 Uiso 1 1 calc R U . . .
H52B H 0.4015 0.6582 0.2662 0.217 Uiso 1 1 calc R U . . .
H52C H 0.4048 0.6572 0.3330 0.217 Uiso 1 1 calc R U . . .
C53 C 0.4139(12) 0.5003(5) 0.2392(4) 0.144(3) Uani 1 1 d . . . . .
H53A H 0.4728 0.4579 0.2401 0.216 Uiso 1 1 calc R U . . .
H53B H 0.4380 0.5218 0.2034 0.216 Uiso 1 1 calc R U . . .
H53C H 0.2873 0.4941 0.2434 0.216 Uiso 1 1 calc R U . . .
C71 C 0.5532(16) 0.6551(4) 0.6217(4) 0.148(3) Uani 1 1 d . . . . .
C72 C 0.8705(13) 0.6020(7) 0.5454(9) 0.244(9) Uani 1 1 d . . . . .
H72A H 0.8945 0.5695 0.5744 0.366 Uiso 1 1 calc R U . . .
H72B H 0.9451 0.6403 0.5514 0.366 Uiso 1 1 calc R U . . .
H72C H 0.8955 0.5833 0.5087 0.366 Uiso 1 1 calc R U . . .
C73 C 0.5894(18) 0.6946(4) 0.4969(6) 0.170(4) Uani 1 1 d . . . . .
H73A H 0.6524 0.6852 0.4621 0.255 Uiso 1 1 calc R U . . .
H73B H 0.6307 0.7361 0.5123 0.255 Uiso 1 1 calc R U . . .
H73C H 0.4635 0.6975 0.4892 0.255 Uiso 1 1 calc R U . . .
C511 C 0.7856(11) 0.5967(5) 0.2320(5) 0.152(4) Uani 1 1 d . . . . .
H51G H 0.7313 0.5688 0.2036 0.228 Uiso 1 1 calc R U . . .
H51H H 0.9128 0.5974 0.2265 0.228 Uiso 1 1 calc R U . . .
H51I H 0.7391 0.6410 0.2287 0.228 Uiso 1 1 calc R U . . .
C512 C 0.8455(8) 0.5031(4) 0.2980(4) 0.122(2) Uani 1 1 d . . . . .
H51A H 0.8362 0.4880 0.3367 0.184 Uiso 1 1 calc R U . . .
H51B H 0.9691 0.5097 0.2885 0.184 Uiso 1 1 calc R U . . .
H51C H 0.7946 0.4704 0.2730 0.184 Uiso 1 1 calc R U . . .
C513 C 0.8028(13) 0.6151(6) 0.3399(6) 0.187(5) Uani 1 1 d . . . . .
H51D H 0.7227 0.6522 0.3425 0.281 Uiso 1 1 calc R U . . .
H51E H 0.9219 0.6308 0.3325 0.281 Uiso 1 1 calc R U . . .
H51F H 0.8012 0.5908 0.3751 0.281 Uiso 1 1 calc R U . . .
C711 C 0.565(3) 0.6004(7) 0.6640(6) 0.224(8) Uani 1 1 d . . . . .
H71G H 0.4894 0.5643 0.6521 0.337 Uiso 1 1 calc R U . . .
H71H H 0.5254 0.6163 0.7005 0.337 Uiso 1 1 calc R U . . .
H71I H 0.6861 0.5853 0.6667 0.337 Uiso 1 1 calc R U . . .
C712 C 0.675(3) 0.7141(8) 0.6416(8) 0.274(10) Uani 1 1 d . . . . .
H71D H 0.7883 0.6972 0.6539 0.411 Uiso 1 1 calc R U . . .
H71E H 0.6177 0.7370 0.6726 0.411 Uiso 1 1 calc R U . . .
H71F H 0.6920 0.7444 0.6105 0.411 Uiso 1 1 calc R U . . .
C713 C 0.363(2) 0.6777(8) 0.6187(6) 0.205(6) Uani 1 1 d . . . . .
H71A H 0.3439 0.7017 0.5838 0.308 Uiso 1 1 calc R U . . .
H71B H 0.3374 0.7062 0.6505 0.308 Uiso 1 1 calc R U . . .
H71C H 0.2850 0.6398 0.6198 0.308 Uiso 1 1 calc R U . . .
Si5 Si 0.49783(17) 0.55246(7) 0.29789(8) 0.0886(5) Uani 1 1 d . . . . .
Si7 Si 0.6315(3) 0.62717(9) 0.54896(11) 0.1197(7) Uani 1 1 d . . . . .
O5 O 0.4779(4) 0.51351(14) 0.35882(17) 0.0781(9) Uani 1 1 d . . . . .
O7 O 0.5063(5) 0.56253(17) 0.53579(18) 0.0947(11) Uani 1 1 d . . . . .
O9 O 0.5588(6) 0.2568(2) 0.51997(19) 0.1046(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.502(7) . ?
C1 C8A 1.545(5) . ?
C1 C2 1.554(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.515(7) . ?
C2 C13 1.534(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.314(7) . ?
C3 C10 1.502(9) . ?
C4A C4 1.492(8) . ?
C4A C5 1.536(6) . ?
C4A C11 1.544(6) . ?
C4A C8A 1.563(6) . ?
C4 H4 0.9300 . ?
C5 O5 1.425(6) . ?
C5 C6 1.509(8) . ?
C5 H5 0.9800 . ?
C7 O7 1.419(6) . ?
C7 C6 1.530(8) . ?
C7 C8 1.538(6) . ?
C7 H7 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C12 1.531(7) . ?
C8 C8A 1.532(7) . ?
C8 H8 0.9800 . ?
C8A H8A 0.9800 . ?
C9 O9 1.205(6) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
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 C14 1.349(7) . ?
C13 C16 1.498(8) . ?
C14 C17 1.502(8) . ?
C14 C15 1.506(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C51 C511 1.529(11) . ?
C51 C513 1.530(13) . ?
C51 C512 1.544(8) . ?
C51 Si5 1.871(5) . ?
C52 Si5 1.866(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 Si5 1.841(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C71 C711 1.483(16) . ?
C71 C713 1.495(16) . ?
C71 C712 1.565(17) . ?
C71 Si7 1.889(11) . ?
C72 Si7 1.858(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 Si7 1.853(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C511 H51G 0.9600 . ?
C511 H51H 0.9600 . ?
C511 H51I 0.9600 . ?
C512 H51A 0.9600 . ?
C512 H51B 0.9600 . ?
C512 H51C 0.9600 . ?
C513 H51D 0.9600 . ?
C513 H51E 0.9600 . ?
C513 H51F 0.9600 . ?
C711 H71G 0.9600 . ?
C711 H71H 0.9600 . ?
C711 H71I 0.9600 . ?
C712 H71D 0.9600 . ?
C712 H71E 0.9600 . ?
C712 H71F 0.9600 . ?
C713 H71A 0.9600 . ?
C713 H71B 0.9600 . ?
C713 H71C 0.9600 . ?
Si5 O5 1.637(4) . ?
Si7 O7 1.631(4) . ?

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
C9 C1 C8A 116.7(4) . . ?
C9 C1 C2 104.8(4) . . ?
C8A C1 C2 113.2(4) . . ?
C9 C1 H1 107.2 . . ?
C8A C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
C3 C2 C13 110.2(4) . . ?
C3 C2 C1 113.4(4) . . ?
C13 C2 C1 114.4(4) . . ?
C3 C2 H2 106.0 . . ?
C13 C2 H2 106.0 . . ?
C1 C2 H2 106.0 . . ?
C4 C3 C10 121.6(5) . . ?
C4 C3 C2 122.2(5) . . ?
C10 C3 C2 116.1(4) . . ?
C4 C4A C5 109.4(4) . . ?
C4 C4A C11 106.7(4) . . ?
C5 C4A C11 108.4(3) . . ?
C4 C4A C8A 110.9(3) . . ?
C5 C4A C8A 107.9(3) . . ?
C11 C4A C8A 113.4(4) . . ?
C3 C4 C4A 125.6(5) . . ?
C3 C4 H4 117.2 . . ?
C4A C4 H4 117.2 . . ?
O5 C5 C6 109.0(4) . . ?
O5 C5 C4A 110.2(3) . . ?
C6 C5 C4A 111.6(4) . . ?
O5 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C4A C5 H5 108.7 . . ?
O7 C7 C6 109.0(4) . . ?
O7 C7 C8 109.8(4) . . ?
C6 C7 C8 113.0(4) . . ?
O7 C7 H7 108.3 . . ?
C6 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C5 C6 C7 112.4(4) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C12 C8 C8A 115.3(4) . . ?
C12 C8 C7 108.3(4) . . ?
C8A C8 C7 109.5(4) . . ?
C12 C8 H8 107.9 . . ?
C8A C8 H8 107.9 . . ?
C7 C8 H8 107.9 . . ?
C8 C8A C1 116.2(4) . . ?
C8 C8A C4A 111.4(3) . . ?
C1 C8A C4A 107.9(3) . . ?
C8 C8A H8A 107.0 . . ?
C1 C8A H8A 107.0 . . ?
C4A C8A H8A 107.0 . . ?
O9 C9 C1 123.5(5) . . ?
O9 C9 H9 118.2 . . ?
C1 C9 H9 118.2 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4A C11 H11A 109.5 . . ?
C4A C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4A C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 121.7(5) . . ?
C14 C13 C2 121.8(5) . . ?
C16 C13 C2 116.4(4) . . ?
C13 C14 C17 121.2(6) . . ?
C13 C14 C15 124.5(5) . . ?
C17 C14 C15 114.2(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C511 C51 C513 113.7(7) . . ?
C511 C51 C512 107.5(7) . . ?
C513 C51 C512 107.3(8) . . ?
C511 C51 Si5 110.1(5) . . ?
C513 C51 Si5 109.4(5) . . ?
C512 C51 Si5 108.6(4) . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C711 C71 C713 108.2(13) . . ?
C711 C71 C712 109.3(11) . . ?
C713 C71 C712 109.5(12) . . ?
C711 C71 Si7 111.5(7) . . ?
C713 C71 Si7 110.0(8) . . ?
C712 C71 Si7 108.4(11) . . ?
Si7 C72 H72A 109.5 . . ?
Si7 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si7 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si7 C73 H73A 109.5 . . ?
Si7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C51 C511 H51G 109.5 . . ?
C51 C511 H51H 109.5 . . ?
H51G C511 H51H 109.5 . . ?
C51 C511 H51I 109.5 . . ?
H51G C511 H51I 109.5 . . ?
H51H C511 H51I 109.5 . . ?
C51 C512 H51A 109.5 . . ?
C51 C512 H51B 109.5 . . ?
H51A C512 H51B 109.5 . . ?
C51 C512 H51C 109.5 . . ?
H51A C512 H51C 109.5 . . ?
H51B C512 H51C 109.5 . . ?
C51 C513 H51D 109.5 . . ?
C51 C513 H51E 109.5 . . ?
H51D C513 H51E 109.5 . . ?
C51 C513 H51F 109.5 . . ?
H51D C513 H51F 109.5 . . ?
H51E C513 H51F 109.5 . . ?
C71 C711 H71G 109.5 . . ?
C71 C711 H71H 109.5 . . ?
H71G C711 H71H 109.5 . . ?
C71 C711 H71I 109.5 . . ?
H71G C711 H71I 109.5 . . ?
H71H C711 H71I 109.5 . . ?
C71 C712 H71D 109.5 . . ?
C71 C712 H71E 109.5 . . ?
H71D C712 H71E 109.5 . . ?
C71 C712 H71F 109.5 . . ?
H71D C712 H71F 109.5 . . ?
H71E C712 H71F 109.5 . . ?
C71 C713 H71A 109.5 . . ?
C71 C713 H71B 109.5 . . ?
H71A C713 H71B 109.5 . . ?
C71 C713 H71C 109.5 . . ?
H71A C713 H71C 109.5 . . ?
H71B C713 H71C 109.5 . . ?
O5 Si5 C53 110.5(3) . . ?
O5 Si5 C52 110.6(3) . . ?
C53 Si5 C52 109.6(5) . . ?
O5 Si5 C51 104.4(3) . . ?
C53 Si5 C51 112.0(4) . . ?
C52 Si5 C51 109.7(3) . . ?
O7 Si7 C73 111.2(4) . . ?
O7 Si7 C72 109.0(4) . . ?
C73 Si7 C72 109.5(8) . . ?
O7 Si7 C71 103.3(4) . . ?
C73 Si7 C71 109.0(5) . . ?
C72 Si7 C71 114.7(7) . . ?
C5 O5 Si5 128.6(3) . . ?
C7 O7 Si7 127.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 -163.4(4) . . . . ?
C8A C1 C2 C3 -35.1(5) . . . . ?
C9 C1 C2 C13 -35.8(5) . . . . ?
C8A C1 C2 C13 92.5(4) . . . . ?
C13 C2 C3 C4 -124.3(5) . . . . ?
C1 C2 C3 C4 5.4(6) . . . . ?
C13 C2 C3 C10 58.0(6) . . . . ?
C1 C2 C3 C10 -172.3(5) . . . . ?
C10 C3 C4 C4A 176.9(5) . . . . ?
C2 C3 C4 C4A -0.6(8) . . . . ?
C5 C4A C4 C3 143.6(5) . . . . ?
C11 C4A C4 C3 -99.3(5) . . . . ?
C8A C4A C4 C3 24.7(6) . . . . ?
C4 C4A C5 O5 -57.9(5) . . . . ?
C11 C4A C5 O5 -173.9(4) . . . . ?
C8A C4A C5 O5 63.0(5) . . . . ?
C4 C4A C5 C6 -179.1(3) . . . . ?
C11 C4A C5 C6 64.9(5) . . . . ?
C8A C4A C5 C6 -58.3(5) . . . . ?
O5 C5 C6 C7 -66.8(5) . . . . ?
C4A C5 C6 C7 55.1(5) . . . . ?
O7 C7 C6 C5 -174.4(4) . . . . ?
C8 C7 C6 C5 -52.0(6) . . . . ?
O7 C7 C8 C12 -59.1(5) . . . . ?
C6 C7 C8 C12 179.0(4) . . . . ?
O7 C7 C8 C8A 174.6(3) . . . . ?
C6 C7 C8 C8A 52.7(5) . . . . ?
C12 C8 C8A C1 56.1(5) . . . . ?
C7 C8 C8A C1 178.4(3) . . . . ?
C12 C8 C8A C4A -179.8(4) . . . . ?
C7 C8 C8A C4A -57.6(5) . . . . ?
C9 C1 C8A C8 -54.5(6) . . . . ?
C2 C1 C8A C8 -176.4(3) . . . . ?
C9 C1 C8A C4A 179.6(4) . . . . ?
C2 C1 C8A C4A 57.8(5) . . . . ?
C4 C4A C8A C8 -179.7(4) . . . . ?
C5 C4A C8A C8 60.4(5) . . . . ?
C11 C4A C8A C8 -59.7(5) . . . . ?
C4 C4A C8A C1 -51.0(5) . . . . ?
C5 C4A C8A C1 -170.9(4) . . . . ?
C11 C4A C8A C1 69.0(5) . . . . ?
C8A C1 C9 O9 137.0(5) . . . . ?
C2 C1 C9 O9 -96.8(6) . . . . ?
C3 C2 C13 C14 -127.2(6) . . . . ?
C1 C2 C13 C14 103.6(6) . . . . ?
C3 C2 C13 C16 52.9(7) . . . . ?
C1 C2 C13 C16 -76.3(6) . . . . ?
C16 C13 C14 C17 0.9(10) . . . . ?
C2 C13 C14 C17 -179.1(6) . . . . ?
C16 C13 C14 C15 179.4(6) . . . . ?
C2 C13 C14 C15 -0.5(9) . . . . ?
C511 C51 Si5 O5 171.7(5) . . . . ?
C513 C51 Si5 O5 -62.7(7) . . . . ?
C512 C51 Si5 O5 54.2(6) . . . . ?
C511 C51 Si5 C53 52.1(7) . . . . ?
C513 C51 Si5 C53 177.8(7) . . . . ?
C512 C51 Si5 C53 -65.3(7) . . . . ?
C511 C51 Si5 C52 -69.8(7) . . . . ?
C513 C51 Si5 C52 55.8(8) . . . . ?
C512 C51 Si5 C52 172.7(6) . . . . ?
C711 C71 Si7 O7 55.3(11) . . . . ?
C713 C71 Si7 O7 -64.7(9) . . . . ?
C712 C71 Si7 O7 175.6(9) . . . . ?
C711 C71 Si7 C73 173.6(11) . . . . ?
C713 C71 Si7 C73 53.6(10) . . . . ?
C712 C71 Si7 C73 -66.1(10) . . . . ?
C711 C71 Si7 C72 -63.3(13) . . . . ?
C713 C71 Si7 C72 176.7(9) . . . . ?
C712 C71 Si7 C72 57.0(11) . . . . ?
C6 C5 O5 Si5 -107.8(4) . . . . ?
C4A C5 O5 Si5 129.5(4) . . . . ?
C53 Si5 O5 C5 -82.1(5) . . . . ?
C52 Si5 O5 C5 39.4(5) . . . . ?
C51 Si5 O5 C5 157.3(4) . . . . ?
C6 C7 O7 Si7 -94.7(5) . . . . ?
C8 C7 O7 Si7 141.0(4) . . . . ?
C73 Si7 O7 C7 59.2(6) . . . . ?
C72 Si7 O7 C7 -61.6(8) . . . . ?
C71 Si7 O7 C7 176.0(5) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_ar160909_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1547341'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H58 O3 Si2'
_chemical_formula_weight         534.95

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                   8.2887(11)
_cell_length_b                   17.918(4)
_cell_length_c                   12.294(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.347(4)
_cell_angle_gamma                90
_cell_volume                     1769.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1453
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      43.95

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec QuazarTM MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45058
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.711
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_full        65.082
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5959
_reflns_number_gt                5054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.02(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5959
_refine_ls_number_parameters     381
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2533
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4262(5) 0.5419(3) 0.4471(4) 0.0653(9) Uani 1 1 d . . . . .
H1 H 0.4691 0.5037 0.5041 0.078 Uiso 1 1 calc R U . A 2
C2 C 0.4323(6) 0.5113(3) 0.3298(4) 0.0724(10) Uani 1 1 d . . . . .
H2 H 0.3778 0.5483 0.2741 0.087 Uiso 1 1 calc R U . B 2
C3 C 0.6125(7) 0.5044(3) 0.3210(5) 0.0824(13) Uani 1 1 d . . . . .
C4A C 0.7189(6) 0.5949(3) 0.4802(4) 0.0741(11) Uani 1 1 d . . . . .
C4 C 0.7333(6) 0.5405(3) 0.3890(4) 0.0809(12) Uani 1 1 d . . . . .
H4 H 0.8401 0.5319 0.3804 0.097 Uiso 1 1 calc R U . . .
C5 C 0.8143(5) 0.5630(3) 0.5957(4) 0.0764(11) Uani 1 1 d . . . . .
H5 H 0.9337 0.5637 0.5990 0.092 Uiso 1 1 calc R U . . .
O5 O 0.7659(4) 0.48674(19) 0.6098(3) 0.0795(9) Uani 1 1 d . . . . .
Si5 Si 0.89275(19) 0.41496(9) 0.64597(16) 0.0974(6) Uani 1 1 d . . . . .
C51 C 0.7900(11) 0.3525(5) 0.7357(7) 0.121(2) Uani 1 1 d . . . . .
C511 C 0.886(2) 0.2766(7) 0.7515(13) 0.188(6) Uani 1 1 d . . . . .
H51A H 1.0004 0.2850 0.7902 0.282 Uiso 1 1 calc R U . . .
H51B H 0.8360 0.2432 0.7946 0.282 Uiso 1 1 calc R U . . .
H51C H 0.8813 0.2549 0.6793 0.282 Uiso 1 1 calc R U . . .
C512 C 0.6122(13) 0.3361(6) 0.6747(8) 0.135(3) Uani 1 1 d . . . . .
H51D H 0.6101 0.3114 0.6051 0.202 Uiso 1 1 calc R U . . .
H51E H 0.5624 0.3044 0.7204 0.202 Uiso 1 1 calc R U . . .
H51F H 0.5508 0.3819 0.6599 0.202 Uiso 1 1 calc R U . . .
C513 C 0.797(3) 0.3915(9) 0.8459(9) 0.198(7) Uani 1 1 d . . . . .
H51G H 0.9109 0.4015 0.8835 0.297 Uiso 1 1 calc R U . . .
H51H H 0.7365 0.4376 0.8318 0.297 Uiso 1 1 calc R U . . .
H51I H 0.7481 0.3600 0.8923 0.297 Uiso 1 1 calc R U . . .
C52 C 1.1001(11) 0.4473(6) 0.7325(11) 0.160(4) Uani 1 1 d . . . . .
H52A H 1.1728 0.4052 0.7530 0.240 Uiso 1 1 calc R U . . .
H52B H 1.1480 0.4818 0.6896 0.240 Uiso 1 1 calc R U . . .
H52C H 1.0857 0.4715 0.7991 0.240 Uiso 1 1 calc R U . . .
C53 C 0.9200(10) 0.3649(4) 0.5206(9) 0.117(2) Uani 1 1 d . . . . .
H53A H 0.9941 0.3234 0.5434 0.175 Uiso 1 1 calc R U . . .
H53B H 0.8140 0.3470 0.4780 0.175 Uiso 1 1 calc R U . . .
H53C H 0.9662 0.3982 0.4751 0.175 Uiso 1 1 calc R U . . .
C6 C 0.7864(7) 0.6075(3) 0.6937(5) 0.0860(13) Uani 1 1 d . . . . .
H6A H 0.8403 0.6557 0.6953 0.103 Uiso 1 1 calc R U . . .
H6B H 0.8380 0.5816 0.7628 0.103 Uiso 1 1 calc R U . . .
C7 C 0.6038(7) 0.6194(3) 0.6880(4) 0.0802(12) Uani 1 1 d . . . . .
H7 H 0.5506 0.5709 0.6919 0.096 Uiso 1 1 calc R U . C 2
O7 O 0.5856(6) 0.6650(3) 0.7800(3) 0.0957(11) Uani 1 1 d . . . . .
Si7A Si 0.5967(8) 0.63745(19) 0.9096(3) 0.1065(19) Uani 0.629(12) 1 d D . P D 1
Si7B Si 0.4822(11) 0.6466(4) 0.8800(5) 0.106(3) Uani 0.371(12) 1 d D . P D 2
C72 C 0.491(3) 0.5446(8) 0.9085(12) 0.237(11) Uani 1 1 d D . . . .
H72A H 0.4986 0.5290 0.9843 0.355 Uiso 0.629(12) 1 calc R U P D 1
H72B H 0.3765 0.5488 0.8687 0.355 Uiso 0.629(12) 1 calc R U P D 1
H72C H 0.5454 0.5083 0.8721 0.355 Uiso 0.629(12) 1 calc R U P D 1
H72D H 0.4332 0.5336 0.9651 0.355 Uiso 0.371(12) 1 calc R U P D 2
H72E H 0.4403 0.5181 0.8409 0.355 Uiso 0.371(12) 1 calc R U P D 2
H72F H 0.6056 0.5293 0.9344 0.355 Uiso 0.371(12) 1 calc R U P D 2
C73B C 0.262(3) 0.671(3) 0.855(3) 0.168(14) Uani 0.371(12) 1 d D . P D 2
H73A H 0.2221 0.6570 0.9193 0.252 Uiso 0.371(12) 1 calc R U P D 2
H73B H 0.2483 0.7237 0.8430 0.252 Uiso 0.371(12) 1 calc R U P D 2
H73C H 0.1993 0.6447 0.7902 0.252 Uiso 0.371(12) 1 calc R U P D 2
C73A C 0.812(3) 0.628(2) 0.9897(16) 0.202(14) Uani 0.629(12) 1 d D . P D 1
H73D H 0.8147 0.6116 1.0646 0.303 Uiso 0.629(12) 1 calc R U P D 1
H73E H 0.8673 0.5914 0.9542 0.303 Uiso 0.629(12) 1 calc R U P D 1
H73F H 0.8678 0.6748 0.9925 0.303 Uiso 0.629(12) 1 calc R U P D 1
C712 C 0.583(6) 0.7876(16) 0.968(3) 0.215(13) Uani 0.629(12) 1 d . U P D 1
H71A H 0.6985 0.7832 1.0075 0.323 Uiso 0.629(12) 1 calc R U P D 1
H71B H 0.5754 0.8013 0.8915 0.323 Uiso 0.629(12) 1 calc R U P D 1
H71C H 0.5312 0.8253 1.0033 0.323 Uiso 0.629(12) 1 calc R U P D 1
C711 C 0.491(5) 0.688(2) 1.090(2) 0.214(14) Uani 0.629(12) 1 d D U P D 1
H71D H 0.6027 0.6782 1.1334 0.320 Uiso 0.629(12) 1 calc R U P D 1
H71E H 0.4433 0.7270 1.1256 0.320 Uiso 0.629(12) 1 calc R U P D 1
H71F H 0.4255 0.6433 1.0871 0.320 Uiso 0.629(12) 1 calc R U P D 1
C71A C 0.494(3) 0.7115(12) 0.9718(13) 0.158(7) Uani 0.629(12) 1 d D U P D 1
C713 C 0.315(5) 0.726(4) 0.907(3) 0.29(2) Uani 0.629(12) 1 d . U P D 1
H71G H 0.3129 0.7412 0.8321 0.432 Uiso 0.629(12) 1 calc R U P D 1
H71H H 0.2508 0.6813 0.9054 0.432 Uiso 0.629(12) 1 calc R U P D 1
H71I H 0.2686 0.7650 0.9439 0.432 Uiso 0.629(12) 1 calc R U P D 1
C71B C 0.605(4) 0.6940(13) 1.0059(18) 0.138(8) Uani 0.371(12) 1 d D U P D 2
C715 C 0.625(9) 0.7784(18) 0.986(5) 0.182(18) Uani 0.371(12) 1 d D U P D 2
H71J H 0.6458 0.7859 0.9135 0.273 Uiso 0.371(12) 1 calc R U P D 2
H71K H 0.5253 0.8041 0.9901 0.273 Uiso 0.371(12) 1 calc R U P D 2
H71L H 0.7174 0.7976 1.0428 0.273 Uiso 0.371(12) 1 calc R U P D 2
C716 C 0.572(8) 0.672(3) 1.117(3) 0.186(16) Uani 0.371(12) 1 d D U P D 2
H71M H 0.5622 0.6186 1.1199 0.279 Uiso 0.371(12) 1 calc R U P D 2
H71N H 0.6630 0.6883 1.1770 0.279 Uiso 0.371(12) 1 calc R U P D 2
H71O H 0.4709 0.6948 1.1243 0.279 Uiso 0.371(12) 1 calc R U P D 2
C714 C 0.797(5) 0.671(3) 1.020(4) 0.200(17) Uani 0.371(12) 1 d . U P D 2
H71P H 0.8293 0.6835 0.9520 0.300 Uiso 0.371(12) 1 calc R U P D 2
H71Q H 0.8656 0.6982 1.0815 0.300 Uiso 0.371(12) 1 calc R U P D 2
H71R H 0.8099 0.6186 1.0334 0.300 Uiso 0.371(12) 1 calc R U P D 2
C8 C 0.5185(6) 0.6580(3) 0.5803(4) 0.0744(11) Uani 1 1 d . . . E 2
H8 H 0.5807 0.7044 0.5788 0.089 Uiso 1 1 calc R U . E 2
C8A C 0.5338(5) 0.6131(2) 0.4754(4) 0.0652(9) Uani 1 1 d . . . E 2
H8A H 0.4960 0.6467 0.4113 0.078 Uiso 1 1 calc R U . E 2
C9 C 0.2453(7) 0.5538(4) 0.4389(6) 0.0954(16) Uani 1 1 d . . . F 2
H9 H 0.1892 0.5900 0.3896 0.114 Uiso 1 1 calc R U . F 2
O9 O 0.1683(7) 0.5189(4) 0.4930(7) 0.150(3) Uani 1 1 d . . . F 2
C10 C 0.6405(11) 0.4545(5) 0.2291(7) 0.117(2) Uani 1 1 d . . . G 2
H10A H 0.5362 0.4334 0.1890 0.176 Uiso 1 1 calc R U . G 2
H10B H 0.6873 0.4830 0.1784 0.176 Uiso 1 1 calc R U . G 2
H10C H 0.7158 0.4151 0.2614 0.176 Uiso 1 1 calc R U . G 2
C11 C 0.8079(9) 0.6683(4) 0.4593(7) 0.1035(19) Uani 1 1 d . . . H 2
H11A H 0.8013 0.7043 0.5159 0.155 Uiso 1 1 calc R U . H 2
H11B H 0.9227 0.6579 0.4626 0.155 Uiso 1 1 calc R U . H 2
H11C H 0.7546 0.6879 0.3866 0.155 Uiso 1 1 calc R U . H 2
C12 C 0.3397(8) 0.6822(4) 0.5796(6) 0.0952(16) Uani 1 1 d . . . E 2
H12A H 0.2874 0.7037 0.5080 0.143 Uiso 1 1 calc R U . E 2
H12B H 0.3432 0.7184 0.6377 0.143 Uiso 1 1 calc R U . E 2
H12C H 0.2771 0.6394 0.5925 0.143 Uiso 1 1 calc R U . E 2
C13 C 0.3333(7) 0.4391(3) 0.3033(4) 0.0813(12) Uani 1 1 d . . . I 2
C14 C 0.1971(8) 0.4316(5) 0.2192(6) 0.1057(19) Uani 1 1 d . . . I 2
C15 C 0.1276(13) 0.4912(8) 0.1365(8) 0.150(4) Uani 1 1 d . . . I 2
H15A H 0.0296 0.4729 0.0841 0.226 Uiso 1 1 calc R U . I 2
H15B H 0.0991 0.5339 0.1752 0.226 Uiso 1 1 calc R U . I 2
H15C H 0.2091 0.5053 0.0968 0.226 Uiso 1 1 calc R U . I 2
C16 C 0.3955(10) 0.3758(4) 0.3820(7) 0.109(2) Uani 1 1 d . . . I 2
H16A H 0.4939 0.3911 0.4368 0.164 Uiso 1 1 calc R U . I 2
H16B H 0.3112 0.3616 0.4192 0.164 Uiso 1 1 calc R U . I 2
H16C H 0.4214 0.3340 0.3404 0.164 Uiso 1 1 calc R U . I 2
C17 C 0.0976(12) 0.3606(7) 0.2021(11) 0.153(4) Uani 1 1 d . . . I 2
H17A H 0.0048 0.3658 0.1379 0.229 Uiso 1 1 calc R U . I 2
H17B H 0.1669 0.3201 0.1900 0.229 Uiso 1 1 calc R U . I 2
H17C H 0.0574 0.3506 0.2675 0.229 Uiso 1 1 calc R U . I 2


_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
C1 C9 1.493(7) . ?
C1 C8A 1.546(6) . ?
C1 C2 1.555(7) . ?
C1 H1 0.9800 . ?
C2 C13 1.524(7) . ?
C2 C3 1.529(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.307(8) . ?
C3 C10 1.503(8) . ?
C4A C4 1.511(7) . ?
C4A C5 1.553(8) . ?
C4A C8A 1.556(6) . ?
C4A C11 1.561(7) . ?
C4 H4 0.9300 . ?
C5 O5 1.447(6) . ?
C5 C6 1.509(8) . ?
C5 H5 0.9800 . ?
O5 Si5 1.651(4) . ?
Si5 C53 1.845(9) . ?
Si5 C52 1.875(8) . ?
Si5 C51 1.913(9) . ?
C51 C512 1.508(13) . ?
C51 C513 1.512(16) . ?
C51 C511 1.565(15) . ?
C511 H51A 0.9600 . ?
C511 H51B 0.9600 . ?
C511 H51C 0.9600 . ?
C512 H51D 0.9600 . ?
C512 H51E 0.9600 . ?
C512 H51F 0.9600 . ?
C513 H51G 0.9600 . ?
C513 H51H 0.9600 . ?
C513 H51I 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C6 C7 1.513(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O7 1.433(6) . ?
C7 C8 1.507(8) . ?
C7 H7 0.9800 . ?
O7 Si7A 1.649(5) . ?
O7 Si7B 1.697(7) . ?
Si7A C73A 1.821(18) . ?
Si7A C71A 1.842(14) . ?
Si7A C72 1.878(12) . ?
Si7B C73B 1.83(2) . ?
Si7B C71B 1.84(2) . ?
Si7B C72 1.860(16) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 H72D 0.9600 . ?
C72 H72E 0.9600 . ?
C72 H72F 0.9600 . ?
C73B H73A 0.9600 . ?
C73B H73B 0.9600 . ?
C73B H73C 0.9600 . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?
C712 C71A 1.56(4) . ?
C712 H71A 0.9600 . ?
C712 H71B 0.9600 . ?
C712 H71C 0.9600 . ?
C711 C71A 1.53(2) . ?
C711 H71D 0.9600 . ?
C711 H71E 0.9600 . ?
C711 H71F 0.9600 . ?
C71A C713 1.52(4) . ?
C713 H71G 0.9600 . ?
C713 H71H 0.9600 . ?
C713 H71I 0.9600 . ?
C71B C716 1.51(3) . ?
C71B C715 1.55(3) . ?
C71B C714 1.61(6) . ?
C715 H71J 0.9600 . ?
C715 H71K 0.9600 . ?
C715 H71L 0.9600 . ?
C716 H71M 0.9600 . ?
C716 H71N 0.9600 . ?
C716 H71O 0.9600 . ?
C714 H71P 0.9600 . ?
C714 H71Q 0.9600 . ?
C714 H71R 0.9600 . ?
C8 C12 1.542(7) . ?
C8 C8A 1.551(6) . ?
C8 H8 0.9800 . ?
C8A H8A 0.9800 . ?
C9 O9 1.203(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
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 C14 1.336(8) . ?
C13 C16 1.497(9) . ?
C14 C15 1.488(13) . ?
C14 C17 1.503(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C9 C1 C8A 114.2(4) . . ?
C9 C1 C2 104.5(4) . . ?
C8A C1 C2 110.5(3) . . ?
C9 C1 H1 109.1 . . ?
C8A C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C13 C2 C3 113.6(4) . . ?
C13 C2 C1 111.0(4) . . ?
C3 C2 C1 110.6(4) . . ?
C13 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C4 C3 C10 122.6(5) . . ?
C4 C3 C2 121.4(5) . . ?
C10 C3 C2 115.9(5) . . ?
C4 C4A C5 109.0(4) . . ?
C4 C4A C8A 111.5(4) . . ?
C5 C4A C8A 112.7(4) . . ?
C4 C4A C11 107.1(4) . . ?
C5 C4A C11 107.8(5) . . ?
C8A C4A C11 108.6(4) . . ?
C3 C4 C4A 127.2(4) . . ?
C3 C4 H4 116.4 . . ?
C4A C4 H4 116.4 . . ?
O5 C5 C6 107.5(4) . . ?
O5 C5 C4A 111.3(4) . . ?
C6 C5 C4A 113.1(4) . . ?
O5 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C4A C5 H5 108.3 . . ?
C5 O5 Si5 126.2(3) . . ?
O5 Si5 C53 110.8(3) . . ?
O5 Si5 C52 110.2(4) . . ?
C53 Si5 C52 109.8(5) . . ?
O5 Si5 C51 105.4(3) . . ?
C53 Si5 C51 111.2(4) . . ?
C52 Si5 C51 109.3(5) . . ?
C512 C51 C513 110.6(11) . . ?
C512 C51 C511 107.3(9) . . ?
C513 C51 C511 112.7(10) . . ?
C512 C51 Si5 110.3(5) . . ?
C513 C51 Si5 108.8(8) . . ?
C511 C51 Si5 107.1(9) . . ?
C51 C511 H51A 109.5 . . ?
C51 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C51 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C51 C512 H51D 109.5 . . ?
C51 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C51 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C51 C513 H51G 109.5 . . ?
C51 C513 H51H 109.5 . . ?
H51G C513 H51H 109.5 . . ?
C51 C513 H51I 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C5 C6 C7 112.8(4) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O7 C7 C8 108.2(4) . . ?
O7 C7 C6 110.1(4) . . ?
C8 C7 C6 110.5(4) . . ?
O7 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C7 O7 Si7A 126.9(4) . . ?
C7 O7 Si7B 129.2(4) . . ?
O7 Si7A C73A 111.3(10) . . ?
O7 Si7A C71A 105.4(6) . . ?
C73A Si7A C71A 109.6(13) . . ?
O7 Si7A C72 110.1(5) . . ?
C73A Si7A C72 108.1(15) . . ?
C71A Si7A C72 112.4(11) . . ?
O7 Si7B C73B 119.7(13) . . ?
O7 Si7B C71B 104.2(9) . . ?
C73B Si7B C71B 110.7(17) . . ?
O7 Si7B C72 108.9(6) . . ?
C73B Si7B C72 104.9(17) . . ?
C71B Si7B C72 107.9(11) . . ?
Si7A C72 H72A 109.5 . . ?
Si7A C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si7A C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si7B C72 H72D 109.5 . . ?
Si7B C72 H72E 109.5 . . ?
H72D C72 H72E 109.5 . . ?
Si7B C72 H72F 109.5 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
Si7B C73B H73A 109.5 . . ?
Si7B C73B H73B 109.5 . . ?
H73A C73B H73B 109.5 . . ?
Si7B C73B H73C 109.5 . . ?
H73A C73B H73C 109.5 . . ?
H73B C73B H73C 109.5 . . ?
Si7A C73A H73D 109.5 . . ?
Si7A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
Si7A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C71A C712 H71A 109.5 . . ?
C71A C712 H71B 109.5 . . ?
H71A C712 H71B 109.5 . . ?
C71A C712 H71C 109.5 . . ?
H71A C712 H71C 109.5 . . ?
H71B C712 H71C 109.5 . . ?
C71A C711 H71D 109.5 . . ?
C71A C711 H71E 109.5 . . ?
H71D C711 H71E 109.5 . . ?
C71A C711 H71F 109.5 . . ?
H71D C711 H71F 109.5 . . ?
H71E C711 H71F 109.5 . . ?
C713 C71A C711 107(2) . . ?
C713 C71A C712 104(3) . . ?
C711 C71A C712 113(2) . . ?
C713 C71A Si7A 113(2) . . ?
C711 C71A Si7A 108.4(15) . . ?
C712 C71A Si7A 110.4(17) . . ?
C71A C713 H71G 109.5 . . ?
C71A C713 H71H 109.5 . . ?
H71G C713 H71H 109.5 . . ?
C71A C713 H71I 109.5 . . ?
H71G C713 H71I 109.5 . . ?
H71H C713 H71I 109.5 . . ?
C716 C71B C715 117(4) . . ?
C716 C71B C714 104(4) . . ?
C715 C71B C714 97(4) . . ?
C716 C71B Si7B 117(3) . . ?
C715 C71B Si7B 112(2) . . ?
C714 C71B Si7B 107(2) . . ?
C71B C715 H71J 109.5 . . ?
C71B C715 H71K 109.5 . . ?
H71J C715 H71K 109.5 . . ?
C71B C715 H71L 109.5 . . ?
H71J C715 H71L 109.5 . . ?
H71K C715 H71L 109.5 . . ?
C71B C716 H71M 109.5 . . ?
C71B C716 H71N 109.5 . . ?
H71M C716 H71N 109.5 . . ?
C71B C716 H71O 109.5 . . ?
H71M C716 H71O 109.5 . . ?
H71N C716 H71O 109.5 . . ?
C71B C714 H71P 109.5 . . ?
C71B C714 H71Q 109.5 . . ?
H71P C714 H71Q 109.5 . . ?
C71B C714 H71R 109.5 . . ?
H71P C714 H71R 109.5 . . ?
H71Q C714 H71R 109.5 . . ?
C7 C8 C12 112.0(4) . . ?
C7 C8 C8A 112.0(4) . . ?
C12 C8 C8A 114.6(4) . . ?
C7 C8 H8 105.8 . . ?
C12 C8 H8 105.8 . . ?
C8A C8 H8 105.8 . . ?
C1 C8A C8 117.0(3) . . ?
C1 C8A C4A 110.1(3) . . ?
C8 C8A C4A 111.1(4) . . ?
C1 C8A H8A 105.9 . . ?
C8 C8A H8A 105.9 . . ?
C4A C8A H8A 105.9 . . ?
O9 C9 C1 123.3(7) . . ?
O9 C9 H9 118.3 . . ?
C1 C9 H9 118.3 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4A C11 H11A 109.5 . . ?
C4A C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4A C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 120.9(6) . . ?
C14 C13 C2 123.9(6) . . ?
C16 C13 C2 115.1(4) . . ?
C13 C14 C15 124.6(8) . . ?
C13 C14 C17 121.5(8) . . ?
C15 C14 C17 113.9(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C9 C1 C2 C13 -59.3(5) . . . . ?
C8A C1 C2 C13 177.4(4) . . . . ?
C9 C1 C2 C3 173.7(5) . . . . ?
C8A C1 C2 C3 50.4(5) . . . . ?
C13 C2 C3 C4 -144.4(5) . . . . ?
C1 C2 C3 C4 -18.9(7) . . . . ?
C13 C2 C3 C10 36.1(7) . . . . ?
C1 C2 C3 C10 161.6(5) . . . . ?
C10 C3 C4 C4A 176.8(6) . . . . ?
C2 C3 C4 C4A -2.6(9) . . . . ?
C5 C4A C4 C3 117.1(6) . . . . ?
C8A C4A C4 C3 -8.0(8) . . . . ?
C11 C4A C4 C3 -126.6(6) . . . . ?
C4 C4A C5 O5 -50.3(5) . . . . ?
C8A C4A C5 O5 74.0(5) . . . . ?
C11 C4A C5 O5 -166.2(4) . . . . ?
C4 C4A C5 C6 -171.5(4) . . . . ?
C8A C4A C5 C6 -47.1(5) . . . . ?
C11 C4A C5 C6 72.6(5) . . . . ?
C6 C5 O5 Si5 -107.5(4) . . . . ?
C4A C5 O5 Si5 128.1(4) . . . . ?
C5 O5 Si5 C53 -94.1(5) . . . . ?
C5 O5 Si5 C52 27.6(7) . . . . ?
C5 O5 Si5 C51 145.4(4) . . . . ?
O5 C5 C6 C7 -71.3(6) . . . . ?
C4A C5 C6 C7 52.0(6) . . . . ?
C5 C6 C7 O7 -177.1(4) . . . . ?
C5 C6 C7 C8 -57.5(6) . . . . ?
C6 C7 O7 Si7A -81.7(7) . . . . ?
C8 C7 O7 Si7B 115.6(6) . . . . ?
C6 C7 O7 Si7B -123.5(7) . . . . ?
C7 O7 Si7A C73A 80.2(14) . . . . ?
C7 O7 Si7A C71A -161.1(10) . . . . ?
C7 O7 Si7A C72 -39.7(10) . . . . ?
C7 O7 Si7B C73B -88.9(19) . . . . ?
C7 O7 Si7B C71B 146.7(10) . . . . ?
C7 O7 Si7B C72 31.7(10) . . . . ?
O7 Si7A C71A C713 58(3) . . . . ?
C73A Si7A C71A C713 178(3) . . . . ?
C72 Si7A C71A C713 -62(3) . . . . ?
O7 Si7A C71A C711 177(2) . . . . ?
C73A Si7A C71A C711 -63(3) . . . . ?
C72 Si7A C71A C711 57(2) . . . . ?
O7 Si7A C71A C712 -59(2) . . . . ?
C73A Si7A C71A C712 61(3) . . . . ?
C72 Si7A C71A C712 -179(2) . . . . ?
O7 Si7B C71B C716 -164(3) . . . . ?
C73B Si7B C71B C716 66(3) . . . . ?
C72 Si7B C71B C716 -49(3) . . . . ?
O7 Si7B C71B C715 57(4) . . . . ?
C73B Si7B C71B C715 -73(4) . . . . ?
C72 Si7B C71B C715 173(4) . . . . ?
O7 Si7B C71B C714 -49(3) . . . . ?
C73B Si7B C71B C714 -179(3) . . . . ?
C72 Si7B C71B C714 67(3) . . . . ?
O7 C7 C8 C12 -50.4(6) . . . . ?
C6 C7 C8 C12 -171.0(5) . . . . ?
O7 C7 C8 C8A 179.2(4) . . . . ?
C6 C7 C8 C8A 58.5(5) . . . . ?
C9 C1 C8A C8 52.7(6) . . . . ?
C2 C1 C8A C8 170.2(4) . . . . ?
C9 C1 C8A C4A -179.2(4) . . . . ?
C2 C1 C8A C4A -61.7(5) . . . . ?
C7 C8 C8A C1 73.6(5) . . . . ?
C12 C8 C8A C1 -55.5(6) . . . . ?
C7 C8 C8A C4A -54.0(5) . . . . ?
C12 C8 C8A C4A 176.9(5) . . . . ?
C4 C4A C8A C1 39.2(5) . . . . ?
C5 C4A C8A C1 -83.7(5) . . . . ?
C11 C4A C8A C1 156.9(4) . . . . ?
C4 C4A C8A C8 170.5(4) . . . . ?
C5 C4A C8A C8 47.5(5) . . . . ?
C11 C4A C8A C8 -71.8(5) . . . . ?
C8A C1 C9 O9 -124.7(7) . . . . ?
C2 C1 C9 O9 114.5(7) . . . . ?
C3 C2 C13 C14 -118.8(6) . . . . ?
C1 C2 C13 C14 115.9(6) . . . . ?
C3 C2 C13 C16 63.5(7) . . . . ?
C1 C2 C13 C16 -61.8(6) . . . . ?
C16 C13 C14 C15 -179.4(9) . . . . ?
C2 C13 C14 C15 3.1(11) . . . . ?
C16 C13 C14 C17 2.0(11) . . . . ?
C2 C13 C14 C17 -175.5(7) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.100

