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

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

data_007-16115
_database_code_depnum_ccdc_archive 'CCDC 2001251'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_vrf_PLAT340_007-16115           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01047 Ang.  
RESPONSE: The small signal to noise and slightly high R-int all contributed 
to the overall, low bond precision in this structure.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H86 O16 S2 Si2'
_chemical_formula_sum            'C58 H86 O16 S2 Si2'
_chemical_formula_weight         1159.56

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'
S S 0.3331 0.5567 '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                   17.8150(12)
_cell_length_b                   18.8153(13)
_cell_length_c                   19.2663(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6458.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    998
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.611
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            11690
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.157
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.283
_diffrn_reflns_theta_max         68.094
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11690
_reflns_number_gt                9949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 _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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refined as a 2-component twin. The fractional volume contributions of the 
 second twin component to the reflections list refined to 0.181(3).

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1546P)²+0.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3737 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.032(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11690
_refine_ls_number_parameters     720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
S1 S 0.90854(10) 0.46844(11) 0.33257(11) 0.0438(5) Uani 1 1 d . . . . .
S2 S 0.33483(10) 0.53628(11) 0.25299(12) 0.0456(5) Uani 1 1 d . . . . .
Si1 Si 0.86019(10) 0.76385(10) 0.24463(10) 0.0284(4) Uani 1 1 d . . . . .
Si2 Si 0.42027(10) 0.40887(10) 0.53063(10) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.6166(2) 0.6757(2) 0.2694(2) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.5626(3) 0.7887(2) 0.2736(3) 0.0328(11) Uani 1 1 d . . . . .
O3 O 0.4522(3) 0.7148(3) 0.1014(3) 0.0417(13) Uani 1 1 d . . . . .
O4 O 0.3713(3) 0.7416(2) 0.2277(3) 0.0330(11) Uani 1 1 d . . . . .
O5 O 0.3264(3) 0.8492(3) 0.1955(3) 0.0459(14) Uani 1 1 d . . . . .
O6 O 0.7742(2) 0.7326(2) 0.2543(2) 0.0275(9) Uani 1 1 d . . . . .
O7 O 0.7783(3) 0.5264(2) 0.3598(2) 0.0264(10) Uani 1 1 d . . . . .
O8 O 0.7947(3) 0.4934(2) 0.2513(2) 0.0294(10) Uani 1 1 d . . . . .
O9 O 0.6316(2) 0.5090(2) 0.4607(2) 0.0254(9) Uani 1 1 d . . . . .
O10 O 0.6782(3) 0.5360(3) 0.5711(2) 0.0346(11) Uani 1 1 d . . . . .
O11 O 0.8136(3) 0.3656(3) 0.5278(3) 0.0436(13) Uani 1 1 d . . . . .
O12 O 0.8767(3) 0.5038(3) 0.5358(2) 0.0340(11) Uani 1 1 d . . . . .
O13 O 0.9205(3) 0.4982(3) 0.6454(2) 0.0382(12) Uani 1 1 d . . . . .
O14 O 0.4783(3) 0.4718(3) 0.5050(2) 0.0307(10) Uani 1 1 d . . . . .
O15 O 0.4533(3) 0.4597(2) 0.2802(2) 0.0300(10) Uani 1 1 d . . . . .
O16 O 0.4670(3) 0.5747(2) 0.2998(2) 0.0289(10) Uani 1 1 d . . . . .
C1 C 0.6767(4) 0.6703(3) 0.3199(3) 0.0243(13) Uani 1 1 d . . . . .
C2 C 0.7534(3) 0.6660(3) 0.2822(3) 0.0251(13) Uani 1 1 d . . . . .
H2 H 0.7926 0.6506 0.3162 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7481(4) 0.6113(3) 0.2248(3) 0.0269(14) Uani 1 1 d . . . . .
H3A H 0.7971 0.6084 0.2008 0.032 Uiso 1 1 calc R U . . .
H3B H 0.7103 0.6273 0.1905 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7267(4) 0.5377(3) 0.2503(3) 0.0257(13) Uani 1 1 d . . . . .
H4 H 0.6871 0.5162 0.2201 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7042(3) 0.5346(3) 0.3267(3) 0.0237(13) Uani 1 1 d . . . . .
H5 H 0.6738 0.4908 0.3350 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6636(3) 0.5987(3) 0.3584(3) 0.0216(12) Uani 1 1 d . . . . .
H6 H 0.6859 0.6051 0.4056 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5791(3) 0.5832(3) 0.3707(3) 0.0216(13) Uani 1 1 d . . . . .
H7 H 0.5543 0.6309 0.3723 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5425(4) 0.5444(3) 0.3095(3) 0.0245(13) Uani 1 1 d . . . . .
H8 H 0.5728 0.5536 0.2667 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5268(4) 0.4649(3) 0.3147(3) 0.0251(13) Uani 1 1 d . . . . .
H9 H 0.5656 0.4369 0.2890 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5176(4) 0.4374(4) 0.3882(4) 0.0304(14) Uani 1 1 d . . . . .
H10A H 0.4775 0.4010 0.3891 0.037 Uiso 1 1 calc R U . . .
H10B H 0.5649 0.4144 0.4033 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4980(3) 0.4965(3) 0.4381(3) 0.0243(13) Uani 1 1 d . . . . .
H11 H 0.4540 0.5229 0.4188 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5641(3) 0.5488(3) 0.4442(3) 0.0233(13) Uani 1 1 d . . . . .
C13 C 0.6063(4) 0.7410(3) 0.2333(3) 0.0285(14) Uani 1 1 d . . . . .
H13 H 0.6565 0.7629 0.2245 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5689(4) 0.7263(4) 0.1645(4) 0.0342(16) Uani 1 1 d . . . . .
H14A H 0.5951 0.6859 0.1421 0.041 Uiso 1 1 calc R U . . .
H14B H 0.5757 0.7684 0.1343 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4850(4) 0.7089(4) 0.1678(4) 0.0335(15) Uani 1 1 d . . . . .
H15 H 0.4775 0.6598 0.1865 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4481(4) 0.7627(4) 0.2150(4) 0.0310(15) Uani 1 1 d . . . . .
H16 H 0.4494 0.8109 0.1932 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4870(4) 0.7645(4) 0.2850(4) 0.0310(15) Uani 1 1 d . . . . .
H17 H 0.4886 0.7152 0.3043 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4587(8) 0.6539(6) 0.0608(6) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.4349 0.6620 0.0157 0.105 Uiso 1 1 calc R U . . .
H18B H 0.4340 0.6140 0.0842 0.105 Uiso 1 1 calc R U . . .
H18C H 0.5120 0.6427 0.0540 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4525(4) 0.8129(4) 0.3375(4) 0.0391(17) Uani 1 1 d . . . . .
H19A H 0.4838 0.8139 0.3793 0.059 Uiso 1 1 calc R U . . .
H19B H 0.4022 0.7956 0.3495 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4487 0.8610 0.3183 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3172(4) 0.7920(4) 0.2224(4) 0.0339(16) Uani 1 1 d . . . . .
C21 C 0.2464(4) 0.7686(4) 0.2562(4) 0.0328(15) Uani 1 1 d . . . . .
C22 C 0.1840(4) 0.8115(4) 0.2477(5) 0.0448(19) Uani 1 1 d . . . . .
H22 H 0.1861 0.8517 0.2180 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1171(5) 0.7951(5) 0.2836(6) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.0739 0.8239 0.2774 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1144(5) 0.7373(6) 0.3277(6) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.0696 0.7267 0.3523 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1777(5) 0.6945(5) 0.3358(5) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.1761 0.6544 0.3657 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2441(5) 0.7109(4) 0.2994(4) 0.0400(17) Uani 1 1 d . . . . .
H26 H 0.2873 0.6818 0.3049 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6733(4) 0.7333(4) 0.3711(4) 0.0296(14) Uani 1 1 d . . . . .
H27A H 0.6791 0.7780 0.3444 0.036 Uiso 1 1 calc R U . . .
H27B H 0.6230 0.7341 0.3927 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7326(5) 0.7324(4) 0.4291(4) 0.0355(16) Uani 1 1 d . . . . .
H28A H 0.7828 0.7298 0.4085 0.053 Uiso 1 1 calc R U . . .
H28B H 0.7244 0.6909 0.4589 0.053 Uiso 1 1 calc R U . . .
H28C H 0.7283 0.7759 0.4568 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9268(4) 0.6899(5) 0.2271(5) 0.0434(19) Uani 1 1 d . . . . .
H29A H 0.9252 0.6559 0.2657 0.065 Uiso 1 1 calc R U . . .
H29B H 0.9777 0.7089 0.2226 0.065 Uiso 1 1 calc R U . . .
H29C H 0.9125 0.6658 0.1840 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8915(5) 0.8103(5) 0.3250(4) 0.0458(19) Uani 1 1 d . . . . .
H30A H 0.8489 0.8355 0.3457 0.069 Uiso 1 1 calc R U . . .
H30B H 0.9312 0.8444 0.3134 0.069 Uiso 1 1 calc R U . . .
H30C H 0.9110 0.7753 0.3582 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8522(4) 0.8269(4) 0.1691(4) 0.0317(15) Uani 1 1 d . . . . .
C32 C 0.7981(5) 0.8872(4) 0.1870(5) 0.0457(19) Uani 1 1 d . . . . .
H32A H 0.7484 0.8675 0.1972 0.069 Uiso 1 1 calc R U . . .
H32B H 0.7945 0.9199 0.1475 0.069 Uiso 1 1 calc R U . . .
H32C H 0.8168 0.9130 0.2277 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8244(5) 0.7872(4) 0.1048(4) 0.0408(17) Uani 1 1 d . . . . .
H33A H 0.8234 0.8197 0.0651 0.061 Uiso 1 1 calc R U . . .
H33B H 0.7737 0.7689 0.1133 0.061 Uiso 1 1 calc R U . . .
H33C H 0.8583 0.7474 0.0947 0.061 Uiso 1 1 calc R U . . .
C34 C 0.9302(5) 0.8591(5) 0.1534(5) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.9492 0.8832 0.1949 0.073 Uiso 1 1 calc R U . . .
H34B H 0.9258 0.8933 0.1153 0.073 Uiso 1 1 calc R U . . .
H34C H 0.9649 0.8211 0.1401 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8251(4) 0.4973(4) 0.3143(4) 0.0294(14) Uani 1 1 d . . . . .
C36 C 0.6429(4) 0.4849(4) 0.5296(3) 0.0320(15) Uani 1 1 d . . . . .
H36 H 0.5928 0.4738 0.5504 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6883(4) 0.4163(4) 0.5262(4) 0.0343(16) Uani 1 1 d . . . . .
H37A H 0.6671 0.3857 0.4893 0.041 Uiso 1 1 calc R U . . .
H37B H 0.6828 0.3907 0.5708 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7726(4) 0.4277(4) 0.5116(4) 0.0342(16) Uani 1 1 d . . . . .
H38 H 0.7802 0.4404 0.4617 0.041 Uiso 1 1 calc R U . . .
C39 C 0.8013(4) 0.4865(4) 0.5573(4) 0.0307(15) Uani 1 1 d . . . . .
H39 H 0.8015 0.4705 0.6068 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7533(4) 0.5531(4) 0.5500(4) 0.0313(15) Uani 1 1 d . . . . .
H40 H 0.7530 0.5685 0.5003 0.038 Uiso 1 1 calc R U . . .
C41 C 0.8131(7) 0.3146(5) 0.4749(6) 0.066(3) Uani 1 1 d . . . . .
H41A H 0.8377 0.3340 0.4336 0.098 Uiso 1 1 calc R U . . .
H41B H 0.7612 0.3020 0.4636 0.098 Uiso 1 1 calc R U . . .
H41C H 0.8401 0.2721 0.4905 0.098 Uiso 1 1 calc R U . . .
C42 C 0.7781(5) 0.6136(4) 0.5945(4) 0.0426(18) Uani 1 1 d . . . . .
H42A H 0.7416 0.6524 0.5911 0.064 Uiso 1 1 calc R U . . .
H42B H 0.8274 0.6303 0.5789 0.064 Uiso 1 1 calc R U . . .
H42C H 0.7816 0.5978 0.6429 0.064 Uiso 1 1 calc R U . . .
C43 C 0.9310(4) 0.5088(4) 0.5842(4) 0.0320(15) Uani 1 1 d . . . . .
C44 C 1.0045(4) 0.5298(4) 0.5537(4) 0.0330(15) Uani 1 1 d . . . . .
C45 C 1.0629(4) 0.5462(4) 0.5983(4) 0.0373(16) Uani 1 1 d . . . . .
H45 H 1.0554 0.5441 0.6471 0.045 Uiso 1 1 calc R U . . .
C46 C 1.1325(5) 0.5657(5) 0.5717(4) 0.0449(19) Uani 1 1 d . . . . .
H46 H 1.1721 0.5790 0.6021 0.054 Uiso 1 1 calc R U . . .
C47 C 1.1436(5) 0.5655(5) 0.5018(5) 0.052(2) Uani 1 1 d . . . . .
H47 H 1.1917 0.5771 0.4836 0.063 Uiso 1 1 calc R U . . .
C48 C 1.0858(6) 0.5488(6) 0.4572(5) 0.061(3) Uani 1 1 d . . . . .
H48 H 1.0940 0.5493 0.4085 0.074 Uiso 1 1 calc R U . . .
C49 C 1.0156(5) 0.5310(5) 0.4831(4) 0.048(2) Uani 1 1 d . . . . .
H49 H 0.9756 0.5198 0.4523 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5495(4) 0.6080(4) 0.4971(3) 0.0303(15) Uani 1 1 d . . . . .
H50A H 0.5497 0.5869 0.5442 0.036 Uiso 1 1 calc R U . . .
H50B H 0.5914 0.6424 0.4948 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4763(5) 0.6481(4) 0.4872(4) 0.0409(18) Uani 1 1 d . . . . .
H51A H 0.4724 0.6643 0.4390 0.061 Uiso 1 1 calc R U . . .
H51B H 0.4751 0.6893 0.5184 0.061 Uiso 1 1 calc R U . . .
H51C H 0.4340 0.6166 0.4979 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3425(4) 0.3972(5) 0.4663(5) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.3224 0.4438 0.4534 0.070 Uiso 1 1 calc R U . . .
H52B H 0.3025 0.3684 0.4869 0.070 Uiso 1 1 calc R U . . .
H52C H 0.3619 0.3733 0.4248 0.070 Uiso 1 1 calc R U . . .
C53 C 0.4762(5) 0.3259(4) 0.5408(4) 0.0411(17) Uani 1 1 d . . . . .
H53A H 0.4964 0.3115 0.4956 0.062 Uiso 1 1 calc R U . . .
H53B H 0.4440 0.2881 0.5592 0.062 Uiso 1 1 calc R U . . .
H53C H 0.5178 0.3345 0.5731 0.062 Uiso 1 1 calc R U . . .
C54 C 0.3816(4) 0.4412(4) 0.6166(4) 0.0403(17) Uani 1 1 d . . . . .
C55 C 0.3414(7) 0.3799(6) 0.6535(6) 0.074(3) Uani 1 1 d . . . . .
H55A H 0.3004 0.3624 0.6241 0.112 Uiso 1 1 calc R U . . .
H55B H 0.3210 0.3968 0.6977 0.112 Uiso 1 1 calc R U . . .
H55C H 0.3771 0.3413 0.6621 0.112 Uiso 1 1 calc R U . . .
C56 C 0.3262(5) 0.5011(5) 0.6036(5) 0.054(2) Uani 1 1 d . . . . .
H56A H 0.3507 0.5388 0.5767 0.081 Uiso 1 1 calc R U . . .
H56B H 0.3091 0.5204 0.6481 0.081 Uiso 1 1 calc R U . . .
H56C H 0.2830 0.4828 0.5776 0.081 Uiso 1 1 calc R U . . .
C57 C 0.4458(5) 0.4684(6) 0.6624(4) 0.053(2) Uani 1 1 d . . . . .
H57A H 0.4801 0.4291 0.6728 0.080 Uiso 1 1 calc R U . . .
H57B H 0.4252 0.4873 0.7058 0.080 Uiso 1 1 calc R U . . .
H57C H 0.4731 0.5060 0.6379 0.080 Uiso 1 1 calc R U . . .
C58 C 0.4202(4) 0.5230(3) 0.2788(4) 0.0286(14) 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
S1 C35 1.622(7) . ?
S2 C58 1.619(7) . ?
Si1 O6 1.651(4) . ?
Si1 C29 1.860(8) . ?
Si1 C30 1.864(8) . ?
Si1 C31 1.882(7) . ?
Si2 O14 1.647(5) . ?
Si2 C53 1.863(8) . ?
Si2 C52 1.873(8) . ?
Si2 C54 1.894(8) . ?
O1 C13 1.423(7) . ?
O1 C1 1.451(8) . ?
O2 C13 1.419(8) . ?
O2 C17 1.439(8) . ?
O3 C18 1.393(12) . ?
O3 C15 1.412(9) . ?
O4 C20 1.356(8) . ?
O4 C16 1.446(8) . ?
O5 C20 1.206(9) . ?
O6 C2 1.412(8) . ?
O7 C35 1.329(8) . ?
O7 C5 1.474(7) . ?
O8 C35 1.331(8) . ?
O8 C4 1.471(7) . ?
O9 C36 1.416(8) . ?
O9 C12 1.452(7) . ?
O10 C36 1.400(9) . ?
O10 C40 1.435(8) . ?
O11 C41 1.401(12) . ?
O11 C38 1.412(9) . ?
O12 C43 1.347(8) . ?
O12 C39 1.443(8) . ?
O13 C43 1.210(9) . ?
O14 C11 1.413(8) . ?
O15 C58 1.329(8) . ?
O15 C9 1.472(8) . ?
O16 C58 1.345(8) . ?
O16 C8 1.472(7) . ?
C1 C27 1.542(9) . ?
C1 C2 1.549(9) . ?
C1 C6 1.556(9) . ?
C2 C3 1.514(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.527(9) . ?
C4 H4 1.0000 . ?
C5 C6 1.533(9) . ?
C5 H5 1.0000 . ?
C6 C7 1.552(8) . ?
C6 H6 1.0000 . ?
C7 C8 1.532(9) . ?
C7 C12 1.580(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(9) . ?
C8 H8 1.0000 . ?
C9 C10 1.516(9) . ?
C9 H9 1.0000 . ?
C10 C11 1.511(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(9) . ?
C11 H11 1.0000 . ?
C12 C50 1.532(9) . ?
C13 C14 1.509(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.531(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(11) . ?
C15 H15 1.0000 . ?
C16 C17 1.516(10) . ?
C16 H16 1.0000 . ?
C17 C19 1.495(10) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.486(10) . ?
C21 C26 1.368(11) . ?
C21 C22 1.384(10) . ?
C22 C23 1.410(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.538(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(11) . ?
C31 C33 1.530(11) . ?
C31 C34 1.545(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.525(11) . ?
C36 H36 1.0000 . ?
C37 C38 1.542(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.504(10) . ?
C38 H38 1.0000 . ?
C39 C40 1.522(10) . ?
C39 H39 1.0000 . ?
C40 C42 1.493(11) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.488(10) . ?
C44 C49 1.375(11) . ?
C44 C45 1.384(11) . ?
C45 C46 1.392(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.519(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.519(12) . ?
C54 C57 1.531(13) . ?
C54 C55 1.533(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Si1 C29 110.2(3) . . ?
O6 Si1 C30 110.5(3) . . ?
C29 Si1 C30 108.1(4) . . ?
O6 Si1 C31 104.0(3) . . ?
C29 Si1 C31 112.3(4) . . ?
C30 Si1 C31 111.7(4) . . ?
O14 Si2 C53 107.3(3) . . ?
O14 Si2 C52 110.5(3) . . ?
C53 Si2 C52 111.6(4) . . ?
O14 Si2 C54 105.0(3) . . ?
C53 Si2 C54 111.8(4) . . ?
C52 Si2 C54 110.4(4) . . ?
C13 O1 C1 119.0(5) . . ?
C13 O2 C17 113.3(5) . . ?
C18 O3 C15 114.2(6) . . ?
C20 O4 C16 117.8(5) . . ?
C2 O6 Si1 127.0(4) . . ?
C35 O7 C5 108.6(5) . . ?
C35 O8 C4 108.4(5) . . ?
C36 O9 C12 119.3(5) . . ?
C36 O10 C40 114.2(5) . . ?
C41 O11 C38 113.7(6) . . ?
C43 O12 C39 119.1(5) . . ?
C11 O14 Si2 131.7(4) . . ?
C58 O15 C9 110.2(5) . . ?
C58 O16 C8 108.9(5) . . ?
O1 C1 C27 110.2(5) . . ?
O1 C1 C2 109.9(5) . . ?
C27 C1 C2 112.0(5) . . ?
O1 C1 C6 105.6(5) . . ?
C27 C1 C6 110.8(5) . . ?
C2 C1 C6 108.1(5) . . ?
O6 C2 C3 110.0(5) . . ?
O6 C2 C1 111.3(5) . . ?
C3 C2 C1 108.8(5) . . ?
O6 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C2 C3 C4 113.6(5) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O8 C4 C3 108.4(5) . . ?
O8 C4 C5 100.5(5) . . ?
C3 C4 C5 114.3(5) . . ?
O8 C4 H4 111.1 . . ?
C3 C4 H4 111.1 . . ?
C5 C4 H4 111.1 . . ?
O7 C5 C4 100.8(5) . . ?
O7 C5 C6 109.4(5) . . ?
C4 C5 C6 118.6(5) . . ?
O7 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C5 C6 C7 111.8(5) . . ?
C5 C6 C1 114.9(5) . . ?
C7 C6 C1 112.4(5) . . ?
C5 C6 H6 105.6 . . ?
C7 C6 H6 105.6 . . ?
C1 C6 H6 105.6 . . ?
C8 C7 C6 112.6(5) . . ?
C8 C7 C12 115.0(5) . . ?
C6 C7 C12 112.2(5) . . ?
C8 C7 H7 105.3 . . ?
C6 C7 H7 105.3 . . ?
C12 C7 H7 105.3 . . ?
O16 C8 C9 102.8(5) . . ?
O16 C8 C7 107.6(5) . . ?
C9 C8 C7 119.6(5) . . ?
O16 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
O15 C9 C10 107.6(5) . . ?
O15 C9 C8 101.4(5) . . ?
C10 C9 C8 114.6(5) . . ?
O15 C9 H9 110.9 . . ?
C10 C9 H9 110.9 . . ?
C8 C9 H9 110.9 . . ?
C11 C10 C9 111.6(5) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O14 C11 C10 113.3(5) . . ?
O14 C11 C12 109.4(5) . . ?
C10 C11 C12 110.0(5) . . ?
O14 C11 H11 108.0 . . ?
C10 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
O9 C12 C50 111.6(5) . . ?
O9 C12 C11 108.7(5) . . ?
C50 C12 C11 112.7(5) . . ?
O9 C12 C7 105.6(5) . . ?
C50 C12 C7 109.1(5) . . ?
C11 C12 C7 108.9(5) . . ?
O2 C13 O1 110.5(5) . . ?
O2 C13 C14 110.8(5) . . ?
O1 C13 C14 109.2(5) . . ?
O2 C13 H13 108.8 . . ?
O1 C13 H13 108.8 . . ?
C14 C13 H13 108.8 . . ?
C13 C14 C15 115.6(6) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
O3 C15 C16 108.2(6) . . ?
O3 C15 C14 110.5(6) . . ?
C16 C15 C14 107.9(6) . . ?
O3 C15 H15 110.1 . . ?
C16 C15 H15 110.1 . . ?
C14 C15 H15 110.1 . . ?
O4 C16 C15 109.2(6) . . ?
O4 C16 C17 106.8(6) . . ?
C15 C16 C17 110.5(6) . . ?
O4 C16 H16 110.1 . . ?
C15 C16 H16 110.1 . . ?
C17 C16 H16 110.1 . . ?
O2 C17 C19 107.2(6) . . ?
O2 C17 C16 107.5(6) . . ?
C19 C17 C16 115.3(6) . . ?
O2 C17 H17 108.9 . . ?
C19 C17 H17 108.9 . . ?
C16 C17 H17 108.9 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 O4 124.1(7) . . ?
O5 C20 C21 124.6(6) . . ?
O4 C20 C21 111.3(6) . . ?
C26 C21 C22 120.6(7) . . ?
C26 C21 C20 121.8(6) . . ?
C22 C21 C20 117.2(7) . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.1(8) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C1 115.4(6) . . ?
C28 C27 H27A 108.4 . . ?
C1 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C1 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 109.9(7) . . ?
C32 C31 C34 108.6(6) . . ?
C33 C31 C34 108.9(6) . . ?
C32 C31 Si1 110.0(5) . . ?
C33 C31 Si1 110.1(5) . . ?
C34 C31 Si1 109.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 O8 111.7(6) . . ?
O7 C35 S1 124.8(5) . . ?
O8 C35 S1 123.5(5) . . ?
O10 C36 O9 112.3(5) . . ?
O10 C36 C37 111.6(6) . . ?
O9 C36 C37 107.8(6) . . ?
O10 C36 H36 108.4 . . ?
O9 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C36 C37 C38 114.0(6) . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
O11 C38 C39 107.7(6) . . ?
O11 C38 C37 110.4(6) . . ?
C39 C38 C37 109.1(6) . . ?
O11 C38 H38 109.9 . . ?
C39 C38 H38 109.9 . . ?
C37 C38 H38 109.9 . . ?
O12 C39 C38 108.3(6) . . ?
O12 C39 C40 108.1(5) . . ?
C38 C39 C40 111.1(6) . . ?
O12 C39 H39 109.7 . . ?
C38 C39 H39 109.7 . . ?
C40 C39 H39 109.7 . . ?
O10 C40 C42 106.5(6) . . ?
O10 C40 C39 108.3(5) . . ?
C42 C40 C39 114.1(6) . . ?
O10 C40 H40 109.3 . . ?
C42 C40 H40 109.3 . . ?
C39 C40 H40 109.3 . . ?
O11 C41 H41A 109.5 . . ?
O11 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O11 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C43 O12 123.5(7) . . ?
O13 C43 C44 124.3(6) . . ?
O12 C43 C44 112.2(6) . . ?
C49 C44 C45 120.2(7) . . ?
C49 C44 C43 121.4(7) . . ?
C45 C44 C43 118.4(6) . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.6(8) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 120.3(8) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 119.3(8) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C51 C50 C12 115.0(6) . . ?
C51 C50 H50A 108.5 . . ?
C12 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C12 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C57 109.4(8) . . ?
C56 C54 C55 109.3(8) . . ?
C57 C54 C55 109.4(8) . . ?
C56 C54 Si2 109.3(6) . . ?
C57 C54 Si2 109.9(5) . . ?
C55 C54 Si2 109.5(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O15 C58 O16 111.5(6) . . ?
O15 C58 S2 124.2(5) . . ?
O16 C58 S2 124.3(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
C29 Si1 O6 C2 31.9(6) . . . . ?
C30 Si1 O6 C2 -87.5(6) . . . . ?
C31 Si1 O6 C2 152.5(5) . . . . ?
C53 Si2 O14 C11 93.2(6) . . . . ?
C52 Si2 O14 C11 -28.6(7) . . . . ?
C54 Si2 O14 C11 -147.6(6) . . . . ?
C13 O1 C1 C27 50.5(7) . . . . ?
C13 O1 C1 C2 -73.4(6) . . . . ?
C13 O1 C1 C6 170.2(5) . . . . ?
Si1 O6 C2 C3 -90.9(6) . . . . ?
Si1 O6 C2 C1 148.4(4) . . . . ?
O1 C1 C2 O6 73.6(6) . . . . ?
C27 C1 C2 O6 -49.3(7) . . . . ?
C6 C1 C2 O6 -171.6(5) . . . . ?
O1 C1 C2 C3 -47.7(6) . . . . ?
C27 C1 C2 C3 -170.6(5) . . . . ?
C6 C1 C2 C3 67.0(6) . . . . ?
O6 C2 C3 C4 179.4(5) . . . . ?
C1 C2 C3 C4 -58.5(7) . . . . ?
C35 O8 C4 C3 92.7(6) . . . . ?
C35 O8 C4 C5 -27.5(6) . . . . ?
C2 C3 C4 O8 -103.1(6) . . . . ?
C2 C3 C4 C5 8.0(8) . . . . ?
C35 O7 C5 C4 -24.8(6) . . . . ?
C35 O7 C5 C6 -150.5(5) . . . . ?
O8 C4 C5 O7 30.0(5) . . . . ?
C3 C4 C5 O7 -85.8(6) . . . . ?
O8 C4 C5 C6 149.3(5) . . . . ?
C3 C4 C5 C6 33.4(8) . . . . ?
O7 C5 C6 C7 -138.8(5) . . . . ?
C4 C5 C6 C7 106.5(6) . . . . ?
O7 C5 C6 C1 91.5(6) . . . . ?
C4 C5 C6 C1 -23.1(8) . . . . ?
O1 C1 C6 C5 91.5(6) . . . . ?
C27 C1 C6 C5 -149.1(5) . . . . ?
C2 C1 C6 C5 -26.1(7) . . . . ?
O1 C1 C6 C7 -37.8(6) . . . . ?
C27 C1 C6 C7 81.5(6) . . . . ?
C2 C1 C6 C7 -155.4(5) . . . . ?
C5 C6 C7 C8 -43.4(7) . . . . ?
C1 C6 C7 C8 87.5(6) . . . . ?
C5 C6 C7 C12 88.3(6) . . . . ?
C1 C6 C7 C12 -140.8(5) . . . . ?
C58 O16 C8 C9 -18.4(6) . . . . ?
C58 O16 C8 C7 -145.4(5) . . . . ?
C6 C7 C8 O16 -140.4(5) . . . . ?
C12 C7 C8 O16 89.3(6) . . . . ?
C6 C7 C8 C9 103.1(6) . . . . ?
C12 C7 C8 C9 -27.2(8) . . . . ?
C58 O15 C9 C10 101.1(6) . . . . ?
C58 O15 C9 C8 -19.5(7) . . . . ?
O16 C8 C9 O15 21.8(6) . . . . ?
C7 C8 C9 O15 140.8(5) . . . . ?
O16 C8 C9 C10 -93.8(6) . . . . ?
C7 C8 C9 C10 25.2(8) . . . . ?
O15 C9 C10 C11 -91.2(6) . . . . ?
C8 C9 C10 C11 20.7(8) . . . . ?
Si2 O14 C11 C10 -48.3(8) . . . . ?
Si2 O14 C11 C12 -171.4(4) . . . . ?
C9 C10 C11 O14 171.3(5) . . . . ?
C9 C10 C11 C12 -65.9(7) . . . . ?
C36 O9 C12 C50 47.6(7) . . . . ?
C36 O9 C12 C11 -77.3(7) . . . . ?
C36 O9 C12 C7 166.0(5) . . . . ?
O14 C11 C12 O9 72.4(6) . . . . ?
C10 C11 C12 O9 -52.7(6) . . . . ?
O14 C11 C12 C50 -51.8(7) . . . . ?
C10 C11 C12 C50 -176.9(5) . . . . ?
O14 C11 C12 C7 -173.0(5) . . . . ?
C10 C11 C12 C7 61.9(6) . . . . ?
C8 C7 C12 O9 100.8(6) . . . . ?
C6 C7 C12 O9 -29.7(6) . . . . ?
C8 C7 C12 C50 -139.2(6) . . . . ?
C6 C7 C12 C50 90.4(6) . . . . ?
C8 C7 C12 C11 -15.8(7) . . . . ?
C6 C7 C12 C11 -146.2(5) . . . . ?
C17 O2 C13 O1 -65.0(7) . . . . ?
C17 O2 C13 C14 56.2(7) . . . . ?
C1 O1 C13 O2 -83.9(6) . . . . ?
C1 O1 C13 C14 154.0(5) . . . . ?
O2 C13 C14 C15 -46.9(8) . . . . ?
O1 C13 C14 C15 75.0(7) . . . . ?
C18 O3 C15 C16 -157.0(8) . . . . ?
C18 O3 C15 C14 85.1(9) . . . . ?
C13 C14 C15 O3 164.4(6) . . . . ?
C13 C14 C15 C16 46.4(8) . . . . ?
C20 O4 C16 C15 -133.9(6) . . . . ?
C20 O4 C16 C17 106.6(7) . . . . ?
O3 C15 C16 O4 69.1(7) . . . . ?
C14 C15 C16 O4 -171.4(5) . . . . ?
O3 C15 C16 C17 -173.7(6) . . . . ?
C14 C15 C16 C17 -54.2(7) . . . . ?
C13 O2 C17 C19 170.4(6) . . . . ?
C13 O2 C17 C16 -65.1(7) . . . . ?
O4 C16 C17 O2 -177.4(5) . . . . ?
C15 C16 C17 O2 63.9(7) . . . . ?
O4 C16 C17 C19 -57.9(7) . . . . ?
C15 C16 C17 C19 -176.6(6) . . . . ?
C16 O4 C20 O5 14.5(11) . . . . ?
C16 O4 C20 C21 -163.3(6) . . . . ?
O5 C20 C21 C26 -164.6(8) . . . . ?
O4 C20 C21 C26 13.2(10) . . . . ?
O5 C20 C21 C22 9.5(12) . . . . ?
O4 C20 C21 C22 -172.7(7) . . . . ?
C26 C21 C22 C23 -0.4(13) . . . . ?
C20 C21 C22 C23 -174.6(8) . . . . ?
C21 C22 C23 C24 0.9(15) . . . . ?
C22 C23 C24 C25 -1.0(16) . . . . ?
C23 C24 C25 C26 0.5(16) . . . . ?
C22 C21 C26 C25 0.0(12) . . . . ?
C20 C21 C26 C25 173.9(8) . . . . ?
C24 C25 C26 C21 0.0(15) . . . . ?
O1 C1 C27 C28 177.9(6) . . . . ?
C2 C1 C27 C28 -59.4(7) . . . . ?
C6 C1 C27 C28 61.4(7) . . . . ?
O6 Si1 C31 C32 62.0(6) . . . . ?
C29 Si1 C31 C32 -178.8(5) . . . . ?
C30 Si1 C31 C32 -57.2(6) . . . . ?
O6 Si1 C31 C33 -59.3(5) . . . . ?
C29 Si1 C31 C33 59.9(6) . . . . ?
C30 Si1 C31 C33 -178.5(5) . . . . ?
O6 Si1 C31 C34 -178.9(5) . . . . ?
C29 Si1 C31 C34 -59.7(6) . . . . ?
C30 Si1 C31 C34 61.9(7) . . . . ?
C5 O7 C35 O8 8.4(7) . . . . ?
C5 O7 C35 S1 -170.6(5) . . . . ?
C4 O8 C35 O7 13.1(7) . . . . ?
C4 O8 C35 S1 -167.9(5) . . . . ?
C40 O10 C36 O9 -64.7(7) . . . . ?
C40 O10 C36 C37 56.4(7) . . . . ?
C12 O9 C36 O10 -87.0(7) . . . . ?
C12 O9 C36 C37 149.7(5) . . . . ?
O10 C36 C37 C38 -47.1(8) . . . . ?
O9 C36 C37 C38 76.6(7) . . . . ?
C41 O11 C38 C39 -158.3(7) . . . . ?
C41 O11 C38 C37 82.7(9) . . . . ?
C36 C37 C38 O11 164.0(6) . . . . ?
C36 C37 C38 C39 45.9(8) . . . . ?
C43 O12 C39 C38 -131.2(6) . . . . ?
C43 O12 C39 C40 108.2(7) . . . . ?
O11 C38 C39 O12 68.8(7) . . . . ?
C37 C38 C39 O12 -171.4(5) . . . . ?
O11 C38 C39 C40 -172.6(6) . . . . ?
C37 C38 C39 C40 -52.8(7) . . . . ?
C36 O10 C40 C42 173.6(6) . . . . ?
C36 O10 C40 C39 -63.3(7) . . . . ?
O12 C39 C40 O10 179.8(5) . . . . ?
C38 C39 C40 O10 61.0(7) . . . . ?
O12 C39 C40 C42 -61.9(8) . . . . ?
C38 C39 C40 C42 179.4(6) . . . . ?
C39 O12 C43 O13 1.3(11) . . . . ?
C39 O12 C43 C44 -177.7(6) . . . . ?
O13 C43 C44 C49 170.5(8) . . . . ?
O12 C43 C44 C49 -10.5(11) . . . . ?
O13 C43 C44 C45 -7.6(11) . . . . ?
O12 C43 C44 C45 171.4(6) . . . . ?
C49 C44 C45 C46 1.6(12) . . . . ?
C43 C44 C45 C46 179.7(7) . . . . ?
C44 C45 C46 C47 -2.8(13) . . . . ?
C45 C46 C47 C48 2.3(15) . . . . ?
C46 C47 C48 C49 -0.7(17) . . . . ?
C45 C44 C49 C48 0.0(14) . . . . ?
C43 C44 C49 C48 -178.0(9) . . . . ?
C47 C48 C49 C44 -0.5(17) . . . . ?
O9 C12 C50 C51 -174.9(5) . . . . ?
C11 C12 C50 C51 -52.3(8) . . . . ?
C7 C12 C50 C51 68.8(7) . . . . ?
O14 Si2 C54 C56 73.4(7) . . . . ?
C53 Si2 C54 C56 -170.5(6) . . . . ?
C52 Si2 C54 C56 -45.7(7) . . . . ?
O14 Si2 C54 C57 -46.7(6) . . . . ?
C53 Si2 C54 C57 69.4(7) . . . . ?
C52 Si2 C54 C57 -165.8(6) . . . . ?
O14 Si2 C54 C55 -166.9(7) . . . . ?
C53 Si2 C54 C55 -50.8(8) . . . . ?
C52 Si2 C54 C55 74.0(8) . . . . ?
C9 O15 C58 O16 8.9(7) . . . . ?
C9 O15 C58 S2 -172.7(5) . . . . ?
C8 O16 C58 O15 6.7(7) . . . . ?
C8 O16 C58 S2 -171.8(5) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.096

