# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_22z03
_database_code_depnum_ccdc_archive 'CCDC 2254813'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Takeda'
;Gunma University
Japan
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-06-27 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         'C60 H68 O12 S2 Si8'
_chemical_formula_sum            'C60 H68 O12 S2 Si8'
_chemical_formula_weight         1269.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.8502(18)
_cell_length_b                   10.6548(7)
_cell_length_c                   29.707(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.342(2)
_cell_angle_gamma                90
_cell_volume                     6570.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120

_cell_measurement_reflns_used    20340

_cell_measurement_theta_min      2.5

_cell_measurement_theta_max      27.5


_exptl_crystal_description       Prism

_exptl_crystal_colour            Colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38

_exptl_crystal_size_mid          0.23

_exptl_crystal_size_min          0.09

_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   Numerical

_exptl_absorpt_correction_T_min  0.950

_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   'CrystalClear; Rigaku, 2013'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            103916
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14962
_reflns_number_gt                13148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0360P)²+3.8281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14962
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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
Si1 Si 0.18131(2) 0.45375(3) 0.18695(2) 0.01629(7) Uani 1 1 d . . . . .
O1 O 0.25842(5) 0.46564(10) 0.19683(3) 0.0228(2) Uani 1 1 d . . . . .
Si2 Si 0.33133(2) 0.50186(3) 0.21513(2) 0.01587(7) Uani 1 1 d . . . . .
O2 O 0.33882(5) 0.50132(9) 0.26986(3) 0.0213(2) Uani 1 1 d . . . . .
Si3 Si 0.30565(2) 0.50439(3) 0.31716(2) 0.01592(7) Uani 1 1 d . . . . .
O3 O 0.22902(5) 0.51548(10) 0.30652(3) 0.0242(2) Uani 1 1 d . . . . .
Si4 Si 0.15532(2) 0.48617(3) 0.28829(2) 0.01563(7) Uani 1 1 d . . . . .
O4 O 0.14871(5) 0.46785(10) 0.23403(3) 0.0232(2) Uani 1 1 d . . . . .
O5 O 0.16296(5) 0.31826(10) 0.16555(3) 0.0269(2) Uani 1 1 d . . . . .
Si5 Si 0.17518(2) 0.16897(4) 0.15824(2) 0.02004(8) Uani 1 1 d . . . . .
O6 O 0.13178(5) 0.12776(10) 0.11126(3) 0.0266(2) Uani 1 1 d . . . . .
C1 C 0.11284(7) 0.20338(13) 0.07477(5) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.04778(7) 0.22505(16) 0.06444(5) 0.0282(3) Uani 1 1 d . . . . .
H1 H 0.0171 0.1876 0.0820 0.034 Uiso 1 1 calc R U . . .
C3 C 0.02779(7) 0.30244(17) 0.02799(5) 0.0316(3) Uani 1 1 d . . . . .
H2 H -0.0168 0.3192 0.0211 0.038 Uiso 1 1 calc R U . . .
C4 C 0.07217(7) 0.35516(16) 0.00169(5) 0.0295(3) Uani 1 1 d . . . . .
H3 H 0.0579 0.4085 -0.0229 0.035 Uiso 1 1 calc R U . . .
C5 C 0.13779(7) 0.33025(14) 0.01116(5) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.15772(7) 0.25463(14) 0.04794(5) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.2023 0.2377 0.0549 0.028 Uiso 1 1 calc R U . . .
C7 C 0.18587(7) 0.38298(15) -0.01881(5) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.1724 0.3596 -0.0505 0.032 Uiso 1 1 calc R U . . .
H6 H 0.2284 0.3439 -0.0104 0.032 Uiso 1 1 calc R U . . .
S1 S 0.19457(2) 0.55232(4) -0.01538(2) 0.02679(8) Uani 1 1 d . . . . .
C8 C 0.23594(7) 0.56425(15) 0.04091(5) 0.0248(3) Uani 1 1 d . . . . .
H7 H 0.2372 0.6536 0.0501 0.030 Uiso 1 1 calc R U . . .
H8 H 0.2107 0.5182 0.0622 0.030 Uiso 1 1 calc R U . . .
C9 C 0.30393(6) 0.51364(13) 0.04513(4) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.34932(7) 0.56105(15) 0.01784(5) 0.0261(3) Uani 1 1 d . . . . .
H9 H 0.3366 0.6207 -0.0051 0.031 Uiso 1 1 calc R U . . .
C11 C 0.41276(7) 0.52129(16) 0.02409(5) 0.0298(3) Uani 1 1 d . . . . .
H10 H 0.4433 0.5536 0.0053 0.036 Uiso 1 1 calc R U . . .
C12 C 0.43230(7) 0.43474(15) 0.05753(5) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.4759 0.4082 0.0617 0.032 Uiso 1 1 calc R U . . .
C13 C 0.38741(7) 0.38736(13) 0.08482(4) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.32332(6) 0.42499(13) 0.07820(4) 0.0205(3) Uani 1 1 d . . . . .
H12 H 0.2926 0.3901 0.0963 0.025 Uiso 1 1 calc R U . . .
O7 O 0.40678(5) 0.30163(9) 0.11848(3) 0.0230(2) Uani 1 1 d . . . . .
Si6 Si 0.43577(2) 0.34115(3) 0.17039(2) 0.01741(8) Uani 1 1 d . . . . .
O8 O 0.37699(5) 0.39396(9) 0.19760(3) 0.0222(2) Uani 1 1 d . . . . .
O9 O 0.32478(5) 0.37639(9) 0.34428(3) 0.0230(2) Uani 1 1 d . . . . .
Si7 Si 0.37033(2) 0.25303(4) 0.33837(2) 0.02492(9) Uani 1 1 d . . . . .
O10 O 0.37814(5) 0.18061(10) 0.38780(3) 0.0282(2) Uani 1 1 d . . . . .
C15 C 0.40014(7) 0.24271(14) 0.42715(5) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.46573(8) 0.25693(16) 0.43911(5) 0.0315(3) Uani 1 1 d . . . . .
H13 H 0.4963 0.2233 0.4206 0.038 Uiso 1 1 calc R U . . .
C17 C 0.48609(8) 0.32110(17) 0.47867(6) 0.0346(4) Uani 1 1 d . . . . .
H14 H 0.5309 0.3315 0.4871 0.042 Uiso 1 1 calc R U . . .
C18 C 0.44181(8) 0.37008(16) 0.50593(5) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.4564 0.4147 0.5326 0.038 Uiso 1 1 calc R U . . .
C19 C 0.37580(7) 0.35421(14) 0.49439(5) 0.0263(3) Uani 1 1 d . . . . .
C20 C 0.35554(7) 0.28968(14) 0.45495(5) 0.0248(3) Uani 1 1 d . . . . .
H16 H 0.3108 0.2775 0.4469 0.030 Uiso 1 1 calc R U . . .
C21 C 0.32715(8) 0.40787(16) 0.52365(5) 0.0314(3) Uani 1 1 d . . . . .
H17 H 0.3410 0.3885 0.5557 0.038 Uiso 1 1 calc R U . . .
H18 H 0.2852 0.3661 0.5159 0.038 Uiso 1 1 calc R U . . .
S2 S 0.31622(2) 0.57667(4) 0.51772(2) 0.03088(9) Uani 1 1 d . . . . .
C22 C 0.27565(7) 0.58660(16) 0.46101(5) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.2740 0.6757 0.4515 0.035 Uiso 1 1 calc R U . . .
H20 H 0.3015 0.5406 0.4401 0.035 Uiso 1 1 calc R U . . .
C23 C 0.20803(7) 0.53457(14) 0.45635(5) 0.0237(3) Uani 1 1 d . . . . .
C24 C 0.16020(8) 0.58662(16) 0.48046(5) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.1703 0.6546 0.5006 0.036 Uiso 1 1 calc R U . . .
C25 C 0.09797(8) 0.53931(17) 0.47508(5) 0.0337(4) Uani 1 1 d . . . . .
H22 H 0.0657 0.5756 0.4915 0.040 Uiso 1 1 calc R U . . .
C26 C 0.08223(7) 0.43983(16) 0.44604(5) 0.0288(3) Uani 1 1 d . . . . .
H23 H 0.0396 0.4075 0.4427 0.035 Uiso 1 1 calc R U . . .
C27 C 0.12955(7) 0.38828(14) 0.42205(4) 0.0231(3) Uani 1 1 d . . . . .
C28 C 0.19215(7) 0.43515(14) 0.42689(4) 0.0226(3) Uani 1 1 d . . . . .
H24 H 0.2241 0.3993 0.4101 0.027 Uiso 1 1 calc R U . . .
O11 O 0.11608(5) 0.28517(10) 0.39481(3) 0.0276(2) Uani 1 1 d . . . . .
Si8 Si 0.08479(2) 0.28544(4) 0.34163(2) 0.02196(8) Uani 1 1 d . . . . .
C29 C 0.15117(6) 0.57679(13) 0.14663(4) 0.0197(3) Uani 1 1 d . . . . .
C30 C 0.10304(7) 0.55195(16) 0.11174(5) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.0846 0.4705 0.1090 0.033 Uiso 1 1 calc R U . . .
C31 C 0.08201(8) 0.6448(2) 0.08119(5) 0.0392(4) Uani 1 1 d . . . . .
H26 H 0.0491 0.6266 0.0578 0.047 Uiso 1 1 calc R U . . .
C32 C 0.10853(9) 0.76351(19) 0.08448(6) 0.0400(4) Uani 1 1 d . . . . .
H27 H 0.0936 0.8268 0.0635 0.048 Uiso 1 1 calc R U . . .
C33 C 0.15674(9) 0.79020(16) 0.11822(6) 0.0374(4) Uani 1 1 d . . . . .
H28 H 0.1755 0.8715 0.1202 0.045 Uiso 1 1 calc R U . . .
C34 C 0.17773(8) 0.69790(14) 0.14925(5) 0.0293(3) Uani 1 1 d . . . . .
H29 H 0.2106 0.7171 0.1726 0.035 Uiso 1 1 calc R U . . .
C35 C 0.35316(6) 0.65942(13) 0.19518(4) 0.0195(3) Uani 1 1 d . . . . .
C36 C 0.35591(9) 0.68316(15) 0.14911(5) 0.0341(4) Uani 1 1 d . . . . .
H30 H 0.3472 0.6167 0.1281 0.041 Uiso 1 1 calc R U . . .
C37 C 0.37105(9) 0.80084(16) 0.13312(5) 0.0341(4) Uani 1 1 d . . . . .
H31 H 0.3726 0.8143 0.1016 0.041 Uiso 1 1 calc R U . . .
C38 C 0.38380(8) 0.89757(15) 0.16304(6) 0.0320(3) Uani 1 1 d . . . . .
H32 H 0.3935 0.9787 0.1523 0.038 Uiso 1 1 calc R U . . .
C39 C 0.38249(10) 0.87661(17) 0.20895(6) 0.0434(5) Uani 1 1 d . . . . .
H33 H 0.3919 0.9434 0.2297 0.052 Uiso 1 1 calc R U . . .
C40 C 0.36744(8) 0.75853(15) 0.22486(5) 0.0322(3) Uani 1 1 d . . . . .
H34 H 0.3669 0.7454 0.2565 0.039 Uiso 1 1 calc R U . . .
C41 C 0.33396(6) 0.64141(13) 0.35161(4) 0.0197(3) Uani 1 1 d . . . . .
C42 C 0.39049(7) 0.63615(15) 0.38088(5) 0.0268(3) Uani 1 1 d . . . . .
H35 H 0.4148 0.5606 0.3832 0.032 Uiso 1 1 calc R U . . .
C43 C 0.41172(8) 0.73959(17) 0.40659(5) 0.0361(4) Uani 1 1 d . . . . .
H36 H 0.4503 0.7344 0.4262 0.043 Uiso 1 1 calc R U . . .
C44 C 0.37697(9) 0.84940(17) 0.40374(5) 0.0360(4) Uani 1 1 d . . . . .
H37 H 0.3918 0.9202 0.4212 0.043 Uiso 1 1 calc R U . . .
C45 C 0.32040(9) 0.85704(16) 0.37554(6) 0.0353(4) Uani 1 1 d . . . . .
H38 H 0.2961 0.9326 0.3739 0.042 Uiso 1 1 calc R U . . .
C46 C 0.29924(8) 0.75358(14) 0.34953(5) 0.0277(3) Uani 1 1 d . . . . .
H39 H 0.2605 0.7595 0.3301 0.033 Uiso 1 1 calc R U . . .
C47 C 0.10473(6) 0.61886(13) 0.30368(5) 0.0200(3) Uani 1 1 d . . . . .
C48 C 0.11594(7) 0.67524(14) 0.34631(5) 0.0252(3) Uani 1 1 d . . . . .
H40 H 0.1517 0.6490 0.3663 0.030 Uiso 1 1 calc R U . . .
C49 C 0.07556(8) 0.76901(15) 0.35984(6) 0.0332(4) Uani 1 1 d . . . . .
H41 H 0.0840 0.8071 0.3887 0.040 Uiso 1 1 calc R U . . .
C50 C 0.02293(8) 0.80680(15) 0.33110(6) 0.0359(4) Uani 1 1 d . . . . .
H42 H -0.0053 0.8696 0.3406 0.043 Uiso 1 1 calc R U . . .
C51 C 0.01137(8) 0.75351(16) 0.28879(6) 0.0360(4) Uani 1 1 d . . . . .
H43 H -0.0245 0.7802 0.2691 0.043 Uiso 1 1 calc R U . . .
C52 C 0.05233(7) 0.66056(15) 0.27496(5) 0.0292(3) Uani 1 1 d . . . . .
H44 H 0.0444 0.6252 0.2456 0.035 Uiso 1 1 calc R U . . .
C53 C 0.14523(9) 0.07586(17) 0.20423(5) 0.0352(4) Uani 1 1 d . . . . .
H45 H 0.1531 -0.0134 0.1991 0.053 Uiso 1 1 calc R U . . .
H46 H 0.1678 0.1014 0.2332 0.053 Uiso 1 1 calc R U . . .
H47 H 0.0989 0.0901 0.2049 0.053 Uiso 1 1 calc R U . . .
C54 C 0.26132(7) 0.13894(16) 0.15312(6) 0.0346(4) Uani 1 1 d . . . . .
H48 H 0.2681 0.0489 0.1487 0.052 Uiso 1 1 calc R U . . .
H49 H 0.2750 0.1853 0.1272 0.052 Uiso 1 1 calc R U . . .
H50 H 0.2867 0.1667 0.1807 0.052 Uiso 1 1 calc R U . . .
C55 C 0.46643(8) 0.19533(14) 0.19787(5) 0.0285(3) Uani 1 1 d . . . . .
H51 H 0.5019 0.1624 0.1819 0.043 Uiso 1 1 calc R U . . .
H52 H 0.4821 0.2129 0.2294 0.043 Uiso 1 1 calc R U . . .
H53 H 0.4317 0.1331 0.1970 0.043 Uiso 1 1 calc R U . . .
C56 C 0.49794(8) 0.46416(16) 0.16956(6) 0.0319(3) Uani 1 1 d . . . . .
H54 H 0.5335 0.4333 0.1533 0.048 Uiso 1 1 calc R U . . .
H55 H 0.4792 0.5390 0.1543 0.048 Uiso 1 1 calc R U . . .
H56 H 0.5141 0.4855 0.2006 0.048 Uiso 1 1 calc R U . . .
C57 C 0.32908(11) 0.14181(17) 0.29818(6) 0.0443(4) Uani 1 1 d . . . . .
H57 H 0.3567 0.0686 0.2949 0.066 Uiso 1 1 calc R U . . .
H58 H 0.2886 0.1148 0.3094 0.066 Uiso 1 1 calc R U . . .
H59 H 0.3199 0.1827 0.2687 0.066 Uiso 1 1 calc R U . . .
C58 C 0.44905(8) 0.30760(17) 0.32196(6) 0.0378(4) Uani 1 1 d . . . . .
H60 H 0.4770 0.2351 0.3183 0.057 Uiso 1 1 calc R U . . .
H61 H 0.4426 0.3538 0.2934 0.057 Uiso 1 1 calc R U . . .
H62 H 0.4692 0.3629 0.3456 0.057 Uiso 1 1 calc R U . . .
C59 C 0.00625(8) 0.36650(19) 0.33603(6) 0.0384(4) Uani 1 1 d . . . . .
H63 H -0.0235 0.3237 0.3546 0.058 Uiso 1 1 calc R U . . .
H64 H 0.0120 0.4536 0.3462 0.058 Uiso 1 1 calc R U . . .
H65 H -0.0115 0.3652 0.3043 0.058 Uiso 1 1 calc R U . . .
C60 C 0.08133(11) 0.11782(16) 0.32695(6) 0.0439(4) Uani 1 1 d . . . . .
H66 H 0.0516 0.0748 0.3455 0.066 Uiso 1 1 calc R U . . .
H67 H 0.0661 0.1083 0.2949 0.066 Uiso 1 1 calc R U . . .
H68 H 0.1244 0.0810 0.3326 0.066 Uiso 1 1 calc R U . . .
O12 O 0.13419(5) 0.35664(9) 0.31071(3) 0.0241(2) 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
Si1 O5 1.6090(10) . ?
Si1 O1 1.6120(10) . ?
Si1 O4 1.6182(10) . ?
Si1 C29 1.8460(14) . ?
O1 Si2 1.6130(10) . ?
Si2 O8 1.6099(10) . ?
Si2 O2 1.6189(10) . ?
Si2 C35 1.8511(14) . ?
O2 Si3 1.6232(10) . ?
Si3 O3 1.6039(10) . ?
Si3 O9 1.6150(10) . ?
Si3 C41 1.8479(14) . ?
O3 Si4 1.6117(10) . ?
Si4 O12 1.6116(10) . ?
Si4 O4 1.6167(10) . ?
Si4 C47 1.8466(14) . ?
O5 Si5 1.6287(11) . ?
Si5 O6 1.6506(11) . ?
Si5 C53 1.8438(16) . ?
Si5 C54 1.8445(16) . ?
O6 C1 1.3786(17) . ?
C1 C2 1.382(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.393(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.396(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C7 1.510(2) . ?
C6 H4 0.9500 . ?
C7 S1 1.8153(16) . ?
C7 H5 0.9900 . ?
C7 H6 0.9900 . ?
S1 C8 1.8135(14) . ?
C8 C9 1.5110(19) . ?
C8 H7 0.9900 . ?
C8 H8 0.9900 . ?
C9 C14 1.395(2) . ?
C9 C10 1.3967(19) . ?
C10 C11 1.385(2) . ?
C10 H9 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H10 0.9500 . ?
C12 C13 1.3889(19) . ?
C12 H11 0.9500 . ?
C13 O7 1.3865(17) . ?
C13 C14 1.3914(19) . ?
C14 H12 0.9500 . ?
O7 Si6 1.6575(10) . ?
Si6 O8 1.6297(10) . ?
Si6 C55 1.8417(15) . ?
Si6 C56 1.8452(15) . ?
O9 Si7 1.6405(11) . ?
Si7 O10 1.6533(11) . ?
Si7 C57 1.8380(18) . ?
Si7 C58 1.8489(18) . ?
O10 C15 1.3838(18) . ?
C15 C16 1.389(2) . ?
C15 C20 1.393(2) . ?
C16 C17 1.391(2) . ?
C16 H13 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H14 0.9500 . ?
C18 C19 1.397(2) . ?
C18 H15 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C21 1.509(2) . ?
C20 H16 0.9500 . ?
C21 S2 1.8193(18) . ?
C21 H17 0.9900 . ?
C21 H18 0.9900 . ?
S2 C22 1.8164(15) . ?
C22 C23 1.509(2) . ?
C22 H19 0.9900 . ?
C22 H20 0.9900 . ?
C23 C28 1.394(2) . ?
C23 C24 1.396(2) . ?
C24 C25 1.387(2) . ?
C24 H21 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H22 0.9500 . ?
C26 C27 1.383(2) . ?
C26 H23 0.9500 . ?
C27 O11 1.3777(17) . ?
C27 C28 1.392(2) . ?
C28 H24 0.9500 . ?
O11 Si8 1.6521(11) . ?
Si8 O12 1.6299(10) . ?
Si8 C60 1.8383(18) . ?
Si8 C59 1.8452(18) . ?
C29 C30 1.3993(19) . ?
C29 C34 1.404(2) . ?
C30 C31 1.385(2) . ?
C30 H25 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H26 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H27 0.9500 . ?
C33 C34 1.390(2) . ?
C33 H28 0.9500 . ?
C34 H29 0.9500 . ?
C35 C40 1.390(2) . ?
C35 C36 1.3984(19) . ?
C36 C37 1.388(2) . ?
C36 H30 0.9500 . ?
C37 C38 1.371(2) . ?
C37 H31 0.9500 . ?
C38 C39 1.385(2) . ?
C38 H32 0.9500 . ?
C39 C40 1.390(2) . ?
C39 H33 0.9500 . ?
C40 H34 0.9500 . ?
C41 C46 1.396(2) . ?
C41 C42 1.399(2) . ?
C42 C43 1.390(2) . ?
C42 H35 0.9500 . ?
C43 C44 1.375(3) . ?
C43 H36 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H37 0.9500 . ?
C45 C46 1.394(2) . ?
C45 H38 0.9500 . ?
C46 H39 0.9500 . ?
C47 C52 1.395(2) . ?
C47 C48 1.402(2) . ?
C48 C49 1.390(2) . ?
C48 H40 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H41 0.9500 . ?
C50 C51 1.380(3) . ?
C50 H42 0.9500 . ?
C51 C52 1.394(2) . ?
C51 H43 0.9500 . ?
C52 H44 0.9500 . ?
C53 H45 0.9800 . ?
C53 H46 0.9800 . ?
C53 H47 0.9800 . ?
C54 H48 0.9800 . ?
C54 H49 0.9800 . ?
C54 H50 0.9800 . ?
C55 H51 0.9800 . ?
C55 H52 0.9800 . ?
C55 H53 0.9800 . ?
C56 H54 0.9800 . ?
C56 H55 0.9800 . ?
C56 H56 0.9800 . ?
C57 H57 0.9800 . ?
C57 H58 0.9800 . ?
C57 H59 0.9800 . ?
C58 H60 0.9800 . ?
C58 H61 0.9800 . ?
C58 H62 0.9800 . ?
C59 H63 0.9800 . ?
C59 H64 0.9800 . ?
C59 H65 0.9800 . ?
C60 H66 0.9800 . ?
C60 H67 0.9800 . ?
C60 H68 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
O5 Si1 O1 109.81(6) . . ?
O5 Si1 O4 108.73(6) . . ?
O1 Si1 O4 109.11(5) . . ?
O5 Si1 C29 109.08(6) . . ?
O1 Si1 C29 109.62(6) . . ?
O4 Si1 C29 110.47(6) . . ?
Si1 O1 Si2 166.60(7) . . ?
O8 Si2 O1 106.70(6) . . ?
O8 Si2 O2 108.52(5) . . ?
O1 Si2 O2 109.73(5) . . ?
O8 Si2 C35 111.94(6) . . ?
O1 Si2 C35 111.18(6) . . ?
O2 Si2 C35 108.73(6) . . ?
Si2 O2 Si3 149.34(7) . . ?
O3 Si3 O9 110.84(6) . . ?
O3 Si3 O2 109.14(5) . . ?
O9 Si3 O2 108.03(5) . . ?
O3 Si3 C41 108.18(6) . . ?
O9 Si3 C41 109.85(6) . . ?
O2 Si3 C41 110.82(6) . . ?
Si3 O3 Si4 162.39(7) . . ?
O12 Si4 O3 108.41(6) . . ?
O12 Si4 O4 107.90(6) . . ?
O3 Si4 O4 110.40(5) . . ?
O12 Si4 C47 111.65(6) . . ?
O3 Si4 C47 108.50(6) . . ?
O4 Si4 C47 109.97(6) . . ?
Si4 O4 Si1 150.38(7) . . ?
Si1 O5 Si5 153.45(7) . . ?
O5 Si5 O6 107.00(6) . . ?
O5 Si5 C53 111.02(7) . . ?
O6 Si5 C53 106.65(7) . . ?
O5 Si5 C54 110.25(7) . . ?
O6 Si5 C54 110.21(7) . . ?
C53 Si5 C54 111.55(8) . . ?
C1 O6 Si5 127.14(9) . . ?
O6 C1 C2 118.40(13) . . ?
O6 C1 C6 121.30(13) . . ?
C2 C1 C6 120.28(14) . . ?
C1 C2 C3 119.19(14) . . ?
C1 C2 H1 120.4 . . ?
C3 C2 H1 120.4 . . ?
C4 C3 C2 120.75(14) . . ?
C4 C3 H2 119.6 . . ?
C2 C3 H2 119.6 . . ?
C3 C4 C5 120.20(15) . . ?
C3 C4 H3 119.9 . . ?
C5 C4 H3 119.9 . . ?
C6 C5 C4 118.96(13) . . ?
C6 C5 C7 120.87(13) . . ?
C4 C5 C7 120.16(14) . . ?
C5 C6 C1 120.57(13) . . ?
C5 C6 H4 119.7 . . ?
C1 C6 H4 119.7 . . ?
C5 C7 S1 113.91(10) . . ?
C5 C7 H5 108.8 . . ?
S1 C7 H5 108.8 . . ?
C5 C7 H6 108.8 . . ?
S1 C7 H6 108.8 . . ?
H5 C7 H6 107.7 . . ?
C8 S1 C7 99.08(7) . . ?
C9 C8 S1 114.43(9) . . ?
C9 C8 H7 108.7 . . ?
S1 C8 H7 108.7 . . ?
C9 C8 H8 108.7 . . ?
S1 C8 H8 108.7 . . ?
H7 C8 H8 107.6 . . ?
C14 C9 C10 119.08(13) . . ?
C14 C9 C8 120.54(12) . . ?
C10 C9 C8 120.26(13) . . ?
C11 C10 C9 120.11(14) . . ?
C11 C10 H9 119.9 . . ?
C9 C10 H9 119.9 . . ?
C10 C11 C12 120.81(13) . . ?
C10 C11 H10 119.6 . . ?
C12 C11 H10 119.6 . . ?
C11 C12 C13 119.34(13) . . ?
C11 C12 H11 120.3 . . ?
C13 C12 H11 120.3 . . ?
O7 C13 C12 119.57(13) . . ?
O7 C13 C14 120.20(12) . . ?
C12 C13 C14 120.22(13) . . ?
C13 C14 C9 120.40(12) . . ?
C13 C14 H12 119.8 . . ?
C9 C14 H12 119.8 . . ?
C13 O7 Si6 124.07(9) . . ?
O8 Si6 O7 108.86(5) . . ?
O8 Si6 C55 108.51(6) . . ?
O7 Si6 C55 106.23(6) . . ?
O8 Si6 C56 108.84(7) . . ?
O7 Si6 C56 111.33(6) . . ?
C55 Si6 C56 112.94(8) . . ?
Si2 O8 Si6 154.38(7) . . ?
Si3 O9 Si7 137.88(6) . . ?
O9 Si7 O10 106.80(5) . . ?
O9 Si7 C57 110.21(8) . . ?
O10 Si7 C57 106.11(7) . . ?
O9 Si7 C58 108.25(7) . . ?
O10 Si7 C58 111.38(7) . . ?
C57 Si7 C58 113.87(9) . . ?
C15 O10 Si7 121.64(9) . . ?
O10 C15 C16 120.63(14) . . ?
O10 C15 C20 119.04(13) . . ?
C16 C15 C20 120.33(14) . . ?
C15 C16 C17 119.03(15) . . ?
C15 C16 H13 120.5 . . ?
C17 C16 H13 120.5 . . ?
C18 C17 C16 120.76(15) . . ?
C18 C17 H14 119.6 . . ?
C16 C17 H14 119.6 . . ?
C17 C18 C19 120.36(15) . . ?
C17 C18 H15 119.8 . . ?
C19 C18 H15 119.8 . . ?
C20 C19 C18 118.81(14) . . ?
C20 C19 C21 120.35(14) . . ?
C18 C19 C21 120.83(14) . . ?
C19 C20 C15 120.67(14) . . ?
C19 C20 H16 119.7 . . ?
C15 C20 H16 119.7 . . ?
C19 C21 S2 113.81(11) . . ?
C19 C21 H17 108.8 . . ?
S2 C21 H17 108.8 . . ?
C19 C21 H18 108.8 . . ?
S2 C21 H18 108.8 . . ?
H17 C21 H18 107.7 . . ?
C22 S2 C21 100.99(8) . . ?
C23 C22 S2 114.47(10) . . ?
C23 C22 H19 108.6 . . ?
S2 C22 H19 108.6 . . ?
C23 C22 H20 108.6 . . ?
S2 C22 H20 108.6 . . ?
H19 C22 H20 107.6 . . ?
C28 C23 C24 118.99(14) . . ?
C28 C23 C22 120.13(13) . . ?
C24 C23 C22 120.86(14) . . ?
C25 C24 C23 120.12(14) . . ?
C25 C24 H21 119.9 . . ?
C23 C24 H21 119.9 . . ?
C26 C25 C24 120.93(14) . . ?
C26 C25 H22 119.5 . . ?
C24 C25 H22 119.5 . . ?
C27 C26 C25 119.03(14) . . ?
C27 C26 H23 120.5 . . ?
C25 C26 H23 120.5 . . ?
O11 C27 C26 120.20(13) . . ?
O11 C27 C28 118.98(13) . . ?
C26 C27 C28 120.73(14) . . ?
C27 C28 C23 120.20(13) . . ?
C27 C28 H24 119.9 . . ?
C23 C28 H24 119.9 . . ?
C27 O11 Si8 126.94(9) . . ?
O12 Si8 O11 109.01(6) . . ?
O12 Si8 C60 109.35(7) . . ?
O11 Si8 C60 103.21(7) . . ?
O12 Si8 C59 109.47(7) . . ?
O11 Si8 C59 110.81(7) . . ?
C60 Si8 C59 114.74(10) . . ?
C30 C29 C34 117.84(13) . . ?
C30 C29 Si1 121.58(11) . . ?
C34 C29 Si1 120.55(11) . . ?
C31 C30 C29 120.77(16) . . ?
C31 C30 H25 119.6 . . ?
C29 C30 H25 119.6 . . ?
C32 C31 C30 120.49(16) . . ?
C32 C31 H26 119.8 . . ?
C30 C31 H26 119.8 . . ?
C31 C32 C33 119.98(15) . . ?
C31 C32 H27 120.0 . . ?
C33 C32 H27 120.0 . . ?
C32 C33 C34 119.89(17) . . ?
C32 C33 H28 120.1 . . ?
C34 C33 H28 120.1 . . ?
C33 C34 C29 121.01(15) . . ?
C33 C34 H29 119.5 . . ?
C29 C34 H29 119.5 . . ?
C40 C35 C36 117.22(13) . . ?
C40 C35 Si2 122.04(11) . . ?
C36 C35 Si2 120.74(11) . . ?
C37 C36 C35 122.00(14) . . ?
C37 C36 H30 119.0 . . ?
C35 C36 H30 119.0 . . ?
C38 C37 C36 119.60(14) . . ?
C38 C37 H31 120.2 . . ?
C36 C37 H31 120.2 . . ?
C37 C38 C39 119.80(15) . . ?
C37 C38 H32 120.1 . . ?
C39 C38 H32 120.1 . . ?
C38 C39 C40 120.44(15) . . ?
C38 C39 H33 119.8 . . ?
C40 C39 H33 119.8 . . ?
C39 C40 C35 120.91(14) . . ?
C39 C40 H34 119.5 . . ?
C35 C40 H34 119.5 . . ?
C46 C41 C42 117.73(13) . . ?
C46 C41 Si3 120.96(11) . . ?
C42 C41 Si3 121.31(11) . . ?
C43 C42 C41 121.10(15) . . ?
C43 C42 H35 119.4 . . ?
C41 C42 H35 119.4 . . ?
C44 C43 C42 120.13(15) . . ?
C44 C43 H36 119.9 . . ?
C42 C43 H36 119.9 . . ?
C43 C44 C45 120.13(15) . . ?
C43 C44 H37 119.9 . . ?
C45 C44 H37 119.9 . . ?
C44 C45 C46 119.80(16) . . ?
C44 C45 H38 120.1 . . ?
C46 C45 H38 120.1 . . ?
C45 C46 C41 121.10(15) . . ?
C45 C46 H39 119.5 . . ?
C41 C46 H39 119.5 . . ?
C52 C47 C48 118.12(13) . . ?
C52 C47 Si4 121.70(11) . . ?
C48 C47 Si4 120.05(11) . . ?
C49 C48 C47 120.99(14) . . ?
C49 C48 H40 119.5 . . ?
C47 C48 H40 119.5 . . ?
C50 C49 C48 119.80(15) . . ?
C50 C49 H41 120.1 . . ?
C48 C49 H41 120.1 . . ?
C51 C50 C49 120.18(15) . . ?
C51 C50 H42 119.9 . . ?
C49 C50 H42 119.9 . . ?
C50 C51 C52 120.06(15) . . ?
C50 C51 H43 120.0 . . ?
C52 C51 H43 120.0 . . ?
C51 C52 C47 120.83(15) . . ?
C51 C52 H44 119.6 . . ?
C47 C52 H44 119.6 . . ?
Si5 C53 H45 109.5 . . ?
Si5 C53 H46 109.5 . . ?
H45 C53 H46 109.5 . . ?
Si5 C53 H47 109.5 . . ?
H45 C53 H47 109.5 . . ?
H46 C53 H47 109.5 . . ?
Si5 C54 H48 109.5 . . ?
Si5 C54 H49 109.5 . . ?
H48 C54 H49 109.5 . . ?
Si5 C54 H50 109.5 . . ?
H48 C54 H50 109.5 . . ?
H49 C54 H50 109.5 . . ?
Si6 C55 H51 109.5 . . ?
Si6 C55 H52 109.5 . . ?
H51 C55 H52 109.5 . . ?
Si6 C55 H53 109.5 . . ?
H51 C55 H53 109.5 . . ?
H52 C55 H53 109.5 . . ?
Si6 C56 H54 109.5 . . ?
Si6 C56 H55 109.5 . . ?
H54 C56 H55 109.5 . . ?
Si6 C56 H56 109.5 . . ?
H54 C56 H56 109.5 . . ?
H55 C56 H56 109.5 . . ?
Si7 C57 H57 109.5 . . ?
Si7 C57 H58 109.5 . . ?
H57 C57 H58 109.5 . . ?
Si7 C57 H59 109.5 . . ?
H57 C57 H59 109.5 . . ?
H58 C57 H59 109.5 . . ?
Si7 C58 H60 109.5 . . ?
Si7 C58 H61 109.5 . . ?
H60 C58 H61 109.5 . . ?
Si7 C58 H62 109.5 . . ?
H60 C58 H62 109.5 . . ?
H61 C58 H62 109.5 . . ?
Si8 C59 H63 109.5 . . ?
Si8 C59 H64 109.5 . . ?
H63 C59 H64 109.5 . . ?
Si8 C59 H65 109.5 . . ?
H63 C59 H65 109.5 . . ?
H64 C59 H65 109.5 . . ?
Si8 C60 H66 109.5 . . ?
Si8 C60 H67 109.5 . . ?
H66 C60 H67 109.5 . . ?
Si8 C60 H68 109.5 . . ?
H66 C60 H68 109.5 . . ?
H67 C60 H68 109.5 . . ?
Si4 O12 Si8 147.45(7) . . ?

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
O5 Si1 O1 Si2 -156.7(3) . . . . ?
O4 Si1 O1 Si2 -37.6(3) . . . . ?
C29 Si1 O1 Si2 83.5(3) . . . . ?
Si1 O1 Si2 O8 165.9(3) . . . . ?
Si1 O1 Si2 O2 48.6(3) . . . . ?
Si1 O1 Si2 C35 -71.8(3) . . . . ?
O8 Si2 O2 Si3 -133.65(13) . . . . ?
O1 Si2 O2 Si3 -17.41(15) . . . . ?
C35 Si2 O2 Si3 104.38(14) . . . . ?
Si2 O2 Si3 O3 -1.72(16) . . . . ?
Si2 O2 Si3 O9 118.87(13) . . . . ?
Si2 O2 Si3 C41 -120.75(14) . . . . ?
O9 Si3 O3 Si4 -57.6(3) . . . . ?
O2 Si3 O3 Si4 61.3(3) . . . . ?
C41 Si3 O3 Si4 -178.1(2) . . . . ?
Si3 O3 Si4 O12 60.8(3) . . . . ?
Si3 O3 Si4 O4 -57.2(3) . . . . ?
Si3 O3 Si4 C47 -177.7(2) . . . . ?
O12 Si4 O4 Si1 -110.34(15) . . . . ?
O3 Si4 O4 Si1 7.97(17) . . . . ?
C47 Si4 O4 Si1 127.66(14) . . . . ?
O5 Si1 O4 Si4 117.76(14) . . . . ?
O1 Si1 O4 Si4 -1.99(17) . . . . ?
C29 Si1 O4 Si4 -122.57(15) . . . . ?
O1 Si1 O5 Si5 29.01(19) . . . . ?
O4 Si1 O5 Si5 -90.31(18) . . . . ?
C29 Si1 O5 Si5 149.16(16) . . . . ?
Si1 O5 Si5 O6 -160.36(16) . . . . ?
Si1 O5 Si5 C53 83.63(19) . . . . ?
Si1 O5 Si5 C54 -40.50(19) . . . . ?
O5 Si5 O6 C1 26.97(13) . . . . ?
C53 Si5 O6 C1 145.85(12) . . . . ?
C54 Si5 O6 C1 -92.90(13) . . . . ?
Si5 O6 C1 C2 -115.84(14) . . . . ?
Si5 O6 C1 C6 65.85(17) . . . . ?
O6 C1 C2 C3 179.25(13) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C7 177.21(14) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C7 C5 C6 C1 -178.23(13) . . . . ?
O6 C1 C6 C5 179.72(12) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C6 C5 C7 S1 -112.73(14) . . . . ?
C4 C5 C7 S1 68.45(16) . . . . ?
C5 C7 S1 C8 70.81(12) . . . . ?
C7 S1 C8 C9 68.66(12) . . . . ?
S1 C8 C9 C14 -127.15(12) . . . . ?
S1 C8 C9 C10 56.98(17) . . . . ?
C14 C9 C10 C11 -0.8(2) . . . . ?
C8 C9 C10 C11 175.16(14) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 O7 -179.52(13) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
O7 C13 C14 C9 178.36(12) . . . . ?
C12 C13 C14 C9 -2.1(2) . . . . ?
C10 C9 C14 C13 2.0(2) . . . . ?
C8 C9 C14 C13 -173.91(12) . . . . ?
C12 C13 O7 Si6 87.37(15) . . . . ?
C14 C13 O7 Si6 -93.10(14) . . . . ?
C13 O7 Si6 O8 72.73(11) . . . . ?
C13 O7 Si6 C55 -170.60(11) . . . . ?
C13 O7 Si6 C56 -47.26(12) . . . . ?
O1 Si2 O8 Si6 122.03(16) . . . . ?
O2 Si2 O8 Si6 -119.79(16) . . . . ?
C35 Si2 O8 Si6 0.20(19) . . . . ?
O7 Si6 O8 Si2 -92.17(17) . . . . ?
C55 Si6 O8 Si2 152.62(16) . . . . ?
C56 Si6 O8 Si2 29.35(19) . . . . ?
O3 Si3 O9 Si7 123.95(10) . . . . ?
O2 Si3 O9 Si7 4.43(12) . . . . ?
C41 Si3 O9 Si7 -116.56(10) . . . . ?
Si3 O9 Si7 O10 165.67(10) . . . . ?
Si3 O9 Si7 C57 -79.50(12) . . . . ?
Si3 O9 Si7 C58 45.63(13) . . . . ?
O9 Si7 O10 C15 -54.32(12) . . . . ?
C57 Si7 O10 C15 -171.90(12) . . . . ?
C58 Si7 O10 C15 63.68(13) . . . . ?
Si7 O10 C15 C16 -83.91(16) . . . . ?
Si7 O10 C15 C20 96.81(14) . . . . ?
O10 C15 C16 C17 179.31(14) . . . . ?
C20 C15 C16 C17 -1.4(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C17 C18 C19 C21 -179.59(15) . . . . ?
C18 C19 C20 C15 -0.7(2) . . . . ?
C21 C19 C20 C15 178.31(13) . . . . ?
O10 C15 C20 C19 -179.03(13) . . . . ?
C16 C15 C20 C19 1.7(2) . . . . ?
C20 C19 C21 S2 -103.02(15) . . . . ?
C18 C19 C21 S2 75.92(17) . . . . ?
C19 C21 S2 C22 69.86(13) . . . . ?
C21 S2 C22 C23 68.62(13) . . . . ?
S2 C22 C23 C28 -119.94(13) . . . . ?
S2 C22 C23 C24 61.57(18) . . . . ?
C28 C23 C24 C25 0.2(2) . . . . ?
C22 C23 C24 C25 178.68(15) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C26 C27 O11 176.54(14) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
O11 C27 C28 C23 -176.11(12) . . . . ?
C26 C27 C28 C23 0.4(2) . . . . ?
C24 C23 C28 C27 -0.5(2) . . . . ?
C22 C23 C28 C27 -179.04(13) . . . . ?
C26 C27 O11 Si8 86.06(16) . . . . ?
C28 C27 O11 Si8 -97.39(15) . . . . ?
C27 O11 Si8 O12 63.19(13) . . . . ?
C27 O11 Si8 C60 179.35(13) . . . . ?
C27 O11 Si8 C59 -57.35(14) . . . . ?
O5 Si1 C29 C30 19.02(13) . . . . ?
O1 Si1 C29 C30 139.28(11) . . . . ?
O4 Si1 C29 C30 -100.45(12) . . . . ?
O5 Si1 C29 C34 -158.78(11) . . . . ?
O1 Si1 C29 C34 -38.52(13) . . . . ?
O4 Si1 C29 C34 81.76(12) . . . . ?
C34 C29 C30 C31 -0.7(2) . . . . ?
Si1 C29 C30 C31 -178.57(11) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C30 C31 C32 C33 0.5(2) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C29 0.7(2) . . . . ?
C30 C29 C34 C33 0.2(2) . . . . ?
Si1 C29 C34 C33 178.03(12) . . . . ?
O8 Si2 C35 C40 -125.02(13) . . . . ?
O1 Si2 C35 C40 115.76(13) . . . . ?
O2 Si2 C35 C40 -5.15(14) . . . . ?
O8 Si2 C35 C36 54.96(14) . . . . ?
O1 Si2 C35 C36 -64.27(14) . . . . ?
O2 Si2 C35 C36 174.83(12) . . . . ?
C40 C35 C36 C37 -1.1(3) . . . . ?
Si2 C35 C36 C37 178.88(14) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?
C38 C39 C40 C35 -0.3(3) . . . . ?
C36 C35 C40 C39 1.3(3) . . . . ?
Si2 C35 C40 C39 -178.75(14) . . . . ?
O3 Si3 C41 C46 -25.51(13) . . . . ?
O9 Si3 C41 C46 -146.62(11) . . . . ?
O2 Si3 C41 C46 94.09(12) . . . . ?
O3 Si3 C41 C42 153.97(11) . . . . ?
O9 Si3 C41 C42 32.86(13) . . . . ?
O2 Si3 C41 C42 -86.43(12) . . . . ?
C46 C41 C42 C43 -0.7(2) . . . . ?
Si3 C41 C42 C43 179.76(12) . . . . ?
C41 C42 C43 C44 0.3(2) . . . . ?
C42 C43 C44 C45 0.6(2) . . . . ?
C43 C44 C45 C46 -0.9(2) . . . . ?
C44 C45 C46 C41 0.4(2) . . . . ?
C42 C41 C46 C45 0.4(2) . . . . ?
Si3 C41 C46 C45 179.87(12) . . . . ?
O12 Si4 C47 C52 -97.48(13) . . . . ?
O3 Si4 C47 C52 143.10(12) . . . . ?
O4 Si4 C47 C52 22.27(14) . . . . ?
O12 Si4 C47 C48 78.37(12) . . . . ?
O3 Si4 C47 C48 -41.04(13) . . . . ?
O4 Si4 C47 C48 -161.88(11) . . . . ?
C52 C47 C48 C49 0.8(2) . . . . ?
Si4 C47 C48 C49 -175.24(12) . . . . ?
C47 C48 C49 C50 0.7(2) . . . . ?
C48 C49 C50 C51 -1.4(2) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 C51 C52 C47 0.9(3) . . . . ?
C48 C47 C52 C51 -1.6(2) . . . . ?
Si4 C47 C52 C51 174.34(12) . . . . ?
O3 Si4 O12 Si8 121.60(13) . . . . ?
O4 Si4 O12 Si8 -118.83(13) . . . . ?
C47 Si4 O12 Si8 2.13(16) . . . . ?
O11 Si8 O12 Si4 -92.63(14) . . . . ?
C60 Si8 O12 Si4 155.22(14) . . . . ?
C59 Si8 O12 Si4 28.73(16) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_22z02m
_database_code_depnum_ccdc_archive 'CCDC 2254814'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Takeda'
;Gunma University
Japan
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-06-27 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         'C60 H68 O16 S2 Si8'
_chemical_formula_sum            'C60 H68 O16 S2 Si8'
_chemical_formula_weight         1333.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.122(3)
_cell_length_b                   10.6780(18)
_cell_length_c                   29.541(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.396(4)
_cell_angle_gamma                90
_cell_volume                     6643.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120

_cell_measurement_reflns_used    10695

_cell_measurement_theta_min      2.5

_cell_measurement_theta_max      27.5


_exptl_crystal_description       Prism

_exptl_crystal_colour            Colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.23

_exptl_crystal_size_min          0.13

_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Numerical

_exptl_absorpt_correction_T_min  0.949

_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   'CrystalClear; Rigaku, 2013'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            51908
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.766
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7612
_reflns_number_gt                6841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0373P)²+8.0300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7612
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_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
O1 O 0.40572(5) 0.69994(10) 0.73296(3) 0.0240(2) Uani 1 1 d . . . . .
Si1 Si 0.43833(2) 0.69937(4) 0.68522(2) 0.01618(8) Uani 1 1 d . . . . .
O2 O 0.51301(5) 0.72682(11) 0.69488(4) 0.0263(2) Uani 1 1 d . . . . .
Si2 Si 0.58682(2) 0.71910(4) 0.71262(2) 0.01594(8) Uani 1 1 d . . . . .
O3 O 0.61708(5) 0.59765(9) 0.68999(3) 0.0215(2) Uani 1 1 d . . . . .
Si3 Si 0.67153(2) 0.54248(4) 0.65921(2) 0.01701(9) Uani 1 1 d . . . . .
O4 O 0.64043(5) 0.52971(9) 0.60616(3) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.62639(7) 0.62915(13) 0.57736(4) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.67347(7) 0.68000(14) 0.55283(5) 0.0221(3) Uani 1 1 d . . . . .
H1 H 0.7155 0.6476 0.5562 0.027 Uiso 1 1 calc R U . . .
C3 C 0.65865(7) 0.77867(15) 0.52336(5) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.6909 0.8143 0.5066 0.030 Uiso 1 1 calc R U . . .
C4 C 0.59747(7) 0.82594(14) 0.51801(5) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.5879 0.8937 0.4978 0.027 Uiso 1 1 calc R U . . .
C5 C 0.54989(6) 0.77403(13) 0.54235(5) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.56456(6) 0.67497(13) 0.57211(4) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.5324 0.6389 0.5888 0.021 Uiso 1 1 calc R U . . .
C7 C 0.48361(6) 0.82820(14) 0.53799(5) 0.0193(3) Uani 1 1 d . . . . .
H31 H 0.4864 0.9195 0.5436 0.023 Uiso 1 1 calc R U . . .
H32 H 0.4590 0.7912 0.5618 0.023 Uiso 1 1 calc R U . . .
S1 S 0.44156(2) 0.80202(3) 0.48392(2) 0.01877(8) Uani 1 1 d . . . . .
O5 O 0.48188(5) 0.83516(11) 0.44857(4) 0.0278(2) Uani 1 1 d . . . . .
O6 O 0.38093(5) 0.86360(10) 0.48426(4) 0.0263(2) Uani 1 1 d . . . . .
C8 C 0.42932(7) 0.63640(14) 0.48088(5) 0.0206(3) Uani 1 1 d . . . . .
H33 H 0.4143 0.6145 0.4493 0.025 Uiso 1 1 calc R U . . .
H34 H 0.4707 0.5944 0.4877 0.025 Uiso 1 1 calc R U . . .
C9 C 0.38286(6) 0.58447(13) 0.51226(5) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.31803(7) 0.60796(14) 0.50384(5) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.3034 0.6610 0.4794 0.029 Uiso 1 1 calc R U . . .
C11 C 0.27496(7) 0.55387(15) 0.53113(6) 0.0277(3) Uani 1 1 d . . . . .
H6 H 0.2309 0.5699 0.5252 0.033 Uiso 1 1 calc R U . . .
C12 C 0.29580(7) 0.47647(15) 0.56705(5) 0.0259(3) Uani 1 1 d . . . . .
H7 H 0.2661 0.4383 0.5853 0.031 Uiso 1 1 calc R U . . .
C13 C 0.36020(7) 0.45534(13) 0.57609(5) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.40359(6) 0.50838(13) 0.54866(5) 0.0190(3) Uani 1 1 d . . . . .
H8 H 0.4477 0.4926 0.5548 0.023 Uiso 1 1 calc R U . . .
O7 O 0.37988(5) 0.37828(10) 0.61173(4) 0.0276(2) Uani 1 1 d . . . . .
Si4 Si 0.42547(2) 0.41346(4) 0.65773(2) 0.02046(9) Uani 1 1 d . . . . .
O8 O 0.42665(6) 0.56535(10) 0.66151(4) 0.0326(3) Uani 1 1 d . . . . .
C15 C 0.40414(6) 0.82190(13) 0.64673(4) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.35221(7) 0.79661(15) 0.61582(5) 0.0239(3) Uani 1 1 d . . . . .
H9 H 0.3336 0.7156 0.6150 0.029 Uiso 1 1 calc R U . . .
C17 C 0.32756(8) 0.88876(18) 0.58630(5) 0.0325(4) Uani 1 1 d . . . . .
H10 H 0.2921 0.8705 0.5656 0.039 Uiso 1 1 calc R U . . .
C18 C 0.35423(8) 1.00641(17) 0.58691(6) 0.0341(4) Uani 1 1 d . . . . .
H11 H 0.3371 1.0690 0.5666 0.041 Uiso 1 1 calc R U . . .
C19 C 0.40572(9) 1.03380(15) 0.61686(6) 0.0322(4) Uani 1 1 d . . . . .
H12 H 0.4242 1.1149 0.6171 0.039 Uiso 1 1 calc R U . . .
C20 C 0.43040(7) 0.94232(14) 0.64671(5) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.4656 0.9618 0.6674 0.030 Uiso 1 1 calc R U . . .
C21 C 0.62832(7) 0.86242(13) 0.69636(5) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.61584(8) 0.91385(15) 0.65298(5) 0.0284(3) Uani 1 1 d . . . . .
H14 H 0.5813 0.8825 0.6338 0.034 Uiso 1 1 calc R U . . .
C23 C 0.65305(10) 1.00985(16) 0.63753(6) 0.0392(4) Uani 1 1 d . . . . .
H15 H 0.6439 1.0439 0.6080 0.047 Uiso 1 1 calc R U . . .
C24 C 0.70344(10) 1.05547(17) 0.66534(7) 0.0428(5) Uani 1 1 d . . . . .
H16 H 0.7297 1.1195 0.6546 0.051 Uiso 1 1 calc R U . . .
C25 C 0.71585(10) 1.00855(18) 0.70868(7) 0.0431(5) Uani 1 1 d . . . . .
H17 H 0.7499 1.0418 0.7279 0.052 Uiso 1 1 calc R U . . .
C26 C 0.67858(8) 0.91279(16) 0.72414(6) 0.0325(4) Uani 1 1 d . . . . .
H18 H 0.6873 0.8811 0.7540 0.039 Uiso 1 1 calc R U . . .
C27 C 0.74104(7) 0.64781(16) 0.66287(5) 0.0280(3) Uani 1 1 d . . . . .
H19 H 0.7736 0.6142 0.6443 0.042 Uiso 1 1 calc R U . . .
H20 H 0.7281 0.7311 0.6517 0.042 Uiso 1 1 calc R U . . .
H21 H 0.7583 0.6541 0.6945 0.042 Uiso 1 1 calc R U . . .
C28 C 0.69012(8) 0.38012(15) 0.67634(6) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.7229 0.3468 0.6579 0.044 Uiso 1 1 calc R U . . .
H23 H 0.7057 0.3783 0.7084 0.044 Uiso 1 1 calc R U . . .
H24 H 0.6517 0.3287 0.6718 0.044 Uiso 1 1 calc R U . . .
C29 C 0.50689(8) 0.35657(18) 0.65236(7) 0.0398(4) Uani 1 1 d . . . . .
H25 H 0.5066 0.2650 0.6501 0.060 Uiso 1 1 calc R U . . .
H26 H 0.5233 0.3924 0.6250 0.060 Uiso 1 1 calc R U . . .
H27 H 0.5341 0.3820 0.6791 0.060 Uiso 1 1 calc R U . . .
C30 C 0.38852(10) 0.3426(2) 0.70574(6) 0.0435(5) Uani 1 1 d . . . . .
H28 H 0.3885 0.2513 0.7026 0.065 Uiso 1 1 calc R U . . .
H29 H 0.4126 0.3661 0.7342 0.065 Uiso 1 1 calc R U . . .
H30 H 0.3447 0.3727 0.7062 0.065 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
O1 Si1 1.6161(11) . ?
O1 Si2 1.6165(11) 2_656 ?
Si1 O8 1.6040(12) . ?
Si1 O2 1.6083(11) . ?
Si1 C15 1.8439(14) . ?
O2 Si2 1.6083(11) . ?
Si2 O3 1.6133(10) . ?
Si2 O1 1.6164(11) 2_656 ?
Si2 C21 1.8454(16) . ?
O3 Si3 1.6301(10) . ?
Si3 O4 1.6579(11) . ?
Si3 C28 1.8400(16) . ?
Si3 C27 1.8460(16) . ?
O4 C1 1.3786(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.3922(19) . ?
C2 C3 1.387(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.395(2) . ?
C5 C7 1.5111(19) . ?
C6 H4 0.9500 . ?
C7 S1 1.7892(14) . ?
C7 H31 0.9900 . ?
C7 H32 0.9900 . ?
S1 O6 1.4404(11) . ?
S1 O5 1.4414(11) . ?
S1 C8 1.7885(15) . ?
C8 C9 1.5064(19) . ?
C8 H33 0.9900 . ?
C8 H34 0.9900 . ?
C9 C14 1.391(2) . ?
C9 C10 1.3955(19) . ?
C10 C11 1.387(2) . ?
C10 H5 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H6 0.9500 . ?
C12 C13 1.384(2) . ?
C12 H7 0.9500 . ?
C13 O7 1.3752(18) . ?
C13 C14 1.390(2) . ?
C14 H8 0.9500 . ?
O7 Si4 1.6474(11) . ?
Si4 O8 1.6258(12) . ?
Si4 C30 1.8338(18) . ?
Si4 C29 1.8421(18) . ?
C15 C16 1.3988(19) . ?
C15 C20 1.400(2) . ?
C16 C17 1.389(2) . ?
C16 H9 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H10 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H11 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H12 0.9500 . ?
C20 H13 0.9500 . ?
C21 C26 1.398(2) . ?
C21 C22 1.401(2) . ?
C22 C23 1.390(2) . ?
C22 H14 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H15 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H16 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H17 0.9500 . ?
C26 H18 0.9500 . ?
C27 H19 0.9800 . ?
C27 H20 0.9800 . ?
C27 H21 0.9800 . ?
C28 H22 0.9800 . ?
C28 H23 0.9800 . ?
C28 H24 0.9800 . ?
C29 H25 0.9800 . ?
C29 H26 0.9800 . ?
C29 H27 0.9800 . ?
C30 H28 0.9800 . ?
C30 H29 0.9800 . ?
C30 H30 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
Si1 O1 Si2 148.52(7) . 2_656 ?
O8 Si1 O2 110.86(7) . . ?
O8 Si1 O1 108.83(6) . . ?
O2 Si1 O1 108.79(6) . . ?
O8 Si1 C15 108.90(6) . . ?
O2 Si1 C15 108.21(6) . . ?
O1 Si1 C15 111.25(6) . . ?
Si2 O2 Si1 164.06(8) . . ?
O2 Si2 O3 108.13(6) . . ?
O2 Si2 O1 110.41(6) . 2_656 ?
O3 Si2 O1 107.39(6) . 2_656 ?
O2 Si2 C21 109.92(7) . . ?
O3 Si2 C21 110.34(6) . . ?
O1 Si2 C21 110.60(6) 2_656 . ?
Si2 O3 Si3 147.20(7) . . ?
O3 Si3 O4 108.16(6) . . ?
O3 Si3 C28 109.39(7) . . ?
O4 Si3 C28 104.08(7) . . ?
O3 Si3 C27 109.82(6) . . ?
O4 Si3 C27 111.18(6) . . ?
C28 Si3 C27 113.95(8) . . ?
C1 O4 Si3 124.82(9) . . ?
O4 C1 C2 119.71(12) . . ?
O4 C1 C6 119.66(12) . . ?
C2 C1 C6 120.60(13) . . ?
C1 C2 C3 119.30(13) . . ?
C1 C2 H1 120.3 . . ?
C3 C2 H1 120.3 . . ?
C4 C3 C2 120.80(13) . . ?
C4 C3 H2 119.6 . . ?
C2 C3 H2 119.6 . . ?
C3 C4 C5 119.96(14) . . ?
C3 C4 H3 120.0 . . ?
C5 C4 H3 120.0 . . ?
C4 C5 C6 119.49(13) . . ?
C4 C5 C7 120.24(13) . . ?
C6 C5 C7 120.23(12) . . ?
C1 C6 C5 119.84(12) . . ?
C1 C6 H4 120.1 . . ?
C5 C6 H4 120.1 . . ?
C5 C7 S1 114.17(9) . . ?
C5 C7 H31 108.7 . . ?
S1 C7 H31 108.7 . . ?
C5 C7 H32 108.7 . . ?
S1 C7 H32 108.7 . . ?
H31 C7 H32 107.6 . . ?
O6 S1 O5 117.91(7) . . ?
O6 S1 C8 109.06(7) . . ?
O5 S1 C8 107.31(7) . . ?
O6 S1 C7 107.65(7) . . ?
O5 S1 C7 109.15(7) . . ?
C8 S1 C7 105.03(7) . . ?
C9 C8 S1 115.56(10) . . ?
C9 C8 H33 108.4 . . ?
S1 C8 H33 108.4 . . ?
C9 C8 H34 108.4 . . ?
S1 C8 H34 108.4 . . ?
H33 C8 H34 107.5 . . ?
C14 C9 C10 119.28(13) . . ?
C14 C9 C8 120.61(12) . . ?
C10 C9 C8 120.05(13) . . ?
C11 C10 C9 120.00(14) . . ?
C11 C10 H5 120.0 . . ?
C9 C10 H5 120.0 . . ?
C10 C11 C12 120.53(14) . . ?
C10 C11 H6 119.7 . . ?
C12 C11 H6 119.7 . . ?
C13 C12 C11 119.55(14) . . ?
C13 C12 H7 120.2 . . ?
C11 C12 H7 120.2 . . ?
O7 C13 C12 118.69(13) . . ?
O7 C13 C14 121.06(13) . . ?
C12 C13 C14 120.22(14) . . ?
C13 C14 C9 120.40(13) . . ?
C13 C14 H8 119.8 . . ?
C9 C14 H8 119.8 . . ?
C13 O7 Si4 128.19(9) . . ?
O8 Si4 O7 106.80(6) . . ?
O8 Si4 C30 111.31(9) . . ?
O7 Si4 C30 106.71(8) . . ?
O8 Si4 C29 108.99(8) . . ?
O7 Si4 C29 110.14(8) . . ?
C30 Si4 C29 112.71(10) . . ?
Si1 O8 Si4 157.08(8) . . ?
C16 C15 C20 117.89(13) . . ?
C16 C15 Si1 121.06(11) . . ?
C20 C15 Si1 121.03(11) . . ?
C17 C16 C15 120.70(15) . . ?
C17 C16 H9 119.7 . . ?
C15 C16 H9 119.7 . . ?
C18 C17 C16 120.32(15) . . ?
C18 C17 H10 119.8 . . ?
C16 C17 H10 119.8 . . ?
C17 C18 C19 120.24(15) . . ?
C17 C18 H11 119.9 . . ?
C19 C18 H11 119.9 . . ?
C18 C19 C20 119.78(16) . . ?
C18 C19 H12 120.1 . . ?
C20 C19 H12 120.1 . . ?
C19 C20 C15 121.07(15) . . ?
C19 C20 H13 119.5 . . ?
C15 C20 H13 119.5 . . ?
C26 C21 C22 117.86(15) . . ?
C26 C21 Si2 121.37(12) . . ?
C22 C21 Si2 120.22(12) . . ?
C23 C22 C21 121.20(16) . . ?
C23 C22 H14 119.4 . . ?
C21 C22 H14 119.4 . . ?
C24 C23 C22 119.59(17) . . ?
C24 C23 H15 120.2 . . ?
C22 C23 H15 120.2 . . ?
C25 C24 C23 120.39(17) . . ?
C25 C24 H16 119.8 . . ?
C23 C24 H16 119.8 . . ?
C24 C25 C26 119.98(18) . . ?
C24 C25 H17 120.0 . . ?
C26 C25 H17 120.0 . . ?
C25 C26 C21 120.94(17) . . ?
C25 C26 H18 119.5 . . ?
C21 C26 H18 119.5 . . ?
Si3 C27 H19 109.5 . . ?
Si3 C27 H20 109.5 . . ?
H19 C27 H20 109.5 . . ?
Si3 C27 H21 109.5 . . ?
H19 C27 H21 109.5 . . ?
H20 C27 H21 109.5 . . ?
Si3 C28 H22 109.5 . . ?
Si3 C28 H23 109.5 . . ?
H22 C28 H23 109.5 . . ?
Si3 C28 H24 109.5 . . ?
H22 C28 H24 109.5 . . ?
H23 C28 H24 109.5 . . ?
Si4 C29 H25 109.5 . . ?
Si4 C29 H26 109.5 . . ?
H25 C29 H26 109.5 . . ?
Si4 C29 H27 109.5 . . ?
H25 C29 H27 109.5 . . ?
H26 C29 H27 109.5 . . ?
Si4 C30 H28 109.5 . . ?
Si4 C30 H29 109.5 . . ?
H28 C30 H29 109.5 . . ?
Si4 C30 H30 109.5 . . ?
H28 C30 H30 109.5 . . ?
H29 C30 H30 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
Si2 O1 Si1 O8 123.39(15) 2_656 . . . ?
Si2 O1 Si1 O2 2.49(17) 2_656 . . . ?
Si2 O1 Si1 C15 -116.62(15) 2_656 . . . ?
O8 Si1 O2 Si2 -58.8(3) . . . . ?
O1 Si1 O2 Si2 60.9(3) . . . . ?
C15 Si1 O2 Si2 -178.1(3) . . . . ?
Si1 O2 Si2 O3 66.3(3) . . . . ?
Si1 O2 Si2 O1 -50.9(3) . . . 2_656 ?
Si1 O2 Si2 C21 -173.2(3) . . . . ?
O2 Si2 O3 Si3 123.34(13) . . . . ?
O1 Si2 O3 Si3 -117.51(13) 2_656 . . . ?
C21 Si2 O3 Si3 3.10(15) . . . . ?
Si2 O3 Si3 O4 -96.12(14) . . . . ?
Si2 O3 Si3 C28 151.12(13) . . . . ?
Si2 O3 Si3 C27 25.37(16) . . . . ?
O3 Si3 O4 C1 72.11(11) . . . . ?
C28 Si3 O4 C1 -171.63(11) . . . . ?
C27 Si3 O4 C1 -48.54(13) . . . . ?
Si3 O4 C1 C2 84.44(15) . . . . ?
Si3 O4 C1 C6 -97.58(14) . . . . ?
O4 C1 C2 C3 178.92(13) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C3 C4 C5 C7 177.74(13) . . . . ?
O4 C1 C6 C5 -178.78(12) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C7 C5 C6 C1 -177.26(12) . . . . ?
C4 C5 C7 S1 69.48(16) . . . . ?
C6 C5 C7 S1 -113.09(13) . . . . ?
C5 C7 S1 O6 -177.35(10) . . . . ?
C5 C7 S1 O5 -48.27(12) . . . . ?
C5 C7 S1 C8 66.53(12) . . . . ?
O6 S1 C8 C9 -45.40(12) . . . . ?
O5 S1 C8 C9 -174.18(10) . . . . ?
C7 S1 C8 C9 69.75(12) . . . . ?
S1 C8 C9 C14 -111.38(13) . . . . ?
S1 C8 C9 C10 71.42(16) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 C11 176.09(13) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C11 C12 C13 O7 -179.89(13) . . . . ?
C11 C12 C13 C14 -1.8(2) . . . . ?
O7 C13 C14 C9 178.91(12) . . . . ?
C12 C13 C14 C9 0.9(2) . . . . ?
C10 C9 C14 C13 0.6(2) . . . . ?
C8 C9 C14 C13 -176.60(12) . . . . ?
C12 C13 O7 Si4 -118.47(14) . . . . ?
C14 C13 O7 Si4 63.45(18) . . . . ?
C13 O7 Si4 O8 16.65(14) . . . . ?
C13 O7 Si4 C30 135.78(14) . . . . ?
C13 O7 Si4 C29 -101.57(14) . . . . ?
O2 Si1 O8 Si4 70.0(3) . . . . ?
O1 Si1 O8 Si4 -49.6(3) . . . . ?
C15 Si1 O8 Si4 -171.0(2) . . . . ?
O7 Si4 O8 Si1 163.8(2) . . . . ?
C30 Si4 O8 Si1 47.7(3) . . . . ?
C29 Si4 O8 Si1 -77.2(3) . . . . ?
O8 Si1 C15 C16 28.65(13) . . . . ?
O2 Si1 C15 C16 149.24(11) . . . . ?
O1 Si1 C15 C16 -91.30(12) . . . . ?
O8 Si1 C15 C20 -149.66(12) . . . . ?
O2 Si1 C15 C20 -29.08(13) . . . . ?
O1 Si1 C15 C20 90.38(12) . . . . ?
C20 C15 C16 C17 -0.3(2) . . . . ?
Si1 C15 C16 C17 -178.68(11) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C19 C20 C15 0.5(2) . . . . ?
C16 C15 C20 C19 -0.1(2) . . . . ?
Si1 C15 C20 C19 178.25(12) . . . . ?
O2 Si2 C21 C26 146.23(13) . . . . ?
O3 Si2 C21 C26 -94.60(13) . . . . ?
O1 Si2 C21 C26 24.07(15) 2_656 . . . ?
O2 Si2 C21 C22 -42.45(14) . . . . ?
O3 Si2 C21 C22 76.72(13) . . . . ?
O1 Si2 C21 C22 -164.61(12) 2_656 . . . ?
C26 C21 C22 C23 1.5(2) . . . . ?
Si2 C21 C22 C23 -170.13(13) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -1.6(2) . . . . ?
Si2 C21 C26 C25 169.90(14) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?
