# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_200903dyf_qsiidt_h_0m
_database_code_depnum_ccdc_archive 'CCDC 2039329'
loop_
_audit_author_name
_audit_author_address
QSiIDT
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 O4 S2 Si2'
_chemical_formula_sum            'C56 H64 O4 S2 Si2'
_chemical_formula_weight         921.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1862(14)
_cell_length_b                   17.1480(12)
_cell_length_c                   17.4487(16)
_cell_angle_alpha                64.092(5)
_cell_angle_beta                 84.168(6)
_cell_angle_gamma                89.134(5)
_cell_volume                     4331.5(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      47.29
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1464 before and 0.0840 after correction. The Ratio of minimum to maximum transmission is 0.6741. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1649
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63101
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.378
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5329
_reflns_number_total             16486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         16486
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.2593
_refine_ls_R_factor_gt           0.1537
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3566
_refine_ls_wR_factor_ref         0.4328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49
 1.53 with sigma of 0.02
 C80-C81
 1.53 with sigma of 0.02
 C81-C79 = C80-C81
 1.53 with sigma of 0.02
 C53-C52
 1.53 with sigma of 0.02
 C54-C53
 1.53 with sigma of 0.02
 C41-C40 = C40-C39
 1.53 with sigma of 0.02
 C54-C55 = C53-C54 = C53-C52 = C52-C51
 1.53 with sigma of 0.02
 C53-C55
 2.45 with sigma of 0.02
 C51-C53
 2.45 with sigma of 0.02
 C46-C45 = C46-C48 = C48-C47 = C49-C47 = C50-C49
 1.53 with sigma of 0.02
 C82-C80
 1.53 with sigma of 0.02
 C81-C82
 1.53 with sigma of 0.02
 C80-C79 = C80-C81 = C82-C81
 1.53 with sigma of 0.02
 C81-C79 = C82-C80
 2.45 with sigma of 0.01
 C46-C45 = C46-C47 = C48-C47 = C48-C49 = C50-C49
 1.53 with sigma of 0.02
 C47-C45 = C46-C48 = C49-C47
 2.45 with sigma of 0.02
 C46-C48 = C49-C47
 2.45 with sigma of 0.01
 C48-C50
 2.45 with sigma of 0.02
 C82-C83
 1.53 with sigma of 0.02
 C80-C83
 3.5 with sigma of 0.02
 C81-C83
 2.45 with sigma of 0.02
 C36-C35 = C37-C36
 1.53 with sigma of 0.02
 C80-C79 = C81-C80
 1.53 with sigma of 0.02
 C84-C83
 1.53 with sigma of 0.02
 C38_$1-C84
 3 with sigma of 0.02
 C56-C55
 1.53 with sigma of 0.02
 C54-C56
 2.45 with sigma of 0.02
 C46-C45 = C47-C46
 1.53 with sigma of 0.02
 C45-C47
 2.45 with sigma of 0.02
 H45A-H47B = H38A-H84A_$1 = H38A-H84B_$1
 2 with sigma of 0.01
 H79A-H81B = H80B-H82B = H44A-H81A_$3 = H44C-H56C_$4
 2 with sigma of 0.02
 C38-C37 = C37-C36
 1.53 with sigma of 0.02
 H55A-H83B_$2 = H56B-H83B_$2 = H55A-H82A_$2
 2 with sigma of 0.02
 C42-C41 = C42-C43 = C43-C44
 1.53 with sigma of 0.02
 C42-C44
 2.45 with sigma of 0.02
 C42-C41 = C43-C42 = C44-C43
 1.53 with sigma of 0.02
 C44-C43 = C38-C37
 1.5 with sigma of 0.01
 C41-C40 = C43-C42 = C44-C43 = C42-C41 = C80-C79 = C81-C80 = C83-C82 = C84-C83
 1.5 with sigma of 0.01
 C83-C82 = C84-C83 = C82-C81 = C81-C80 = C80-C79 = C40-C39 = C41-C40 = C42-C41
 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 C38-C37 = C37-C36 = C34-C33
 1.5 with sigma of 0.02
 C44-C43
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C43, C44, C77, C78
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C43: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C45 \\sim C47 \\sim C49 \\sim C50: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Si3 \\sim C79 \\sim C80 \\sim C81: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C79 \\sim C80 \\sim C81: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Si2 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Si3 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C83 \\sim C84: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Si2 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Si1 \\sim C39 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
  C82(H82A,H82B), C83(H83A,H83B)
5.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C56(H56A,H56B,H56C), C84(H84A,H84B,
 H84C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21),
 C27(H27), C28(H28), C29(H29), C30(H30), C58(H58), C62(H62), C67(H67), C68(H68),
  C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62163(19) 0.42025(15) 0.54595(16) 0.1292(9) Uani 1 1 d . . . . .
S2 S 0.64830(18) 0.95723(15) 0.32767(17) 0.1269(9) Uani 1 1 d . . . . .
Si1 Si 0.5854(2) 0.61836(17) 0.29508(18) 0.1298(10) Uani 1 1 d . U . . .
Si2 Si 0.7011(2) 0.7535(2) 0.5685(2) 0.1430(11) Uani 1 1 d . U . . .
O1 O 0.6304(5) 0.2432(4) 0.6670(4) 0.136(2) Uani 1 1 d . . . . .
O2 O 0.5414(5) 0.2392(4) 0.4175(4) 0.133(2) Uani 1 1 d . . . . .
O3 O 0.7527(6) 1.1226(5) 0.4600(6) 0.162(3) Uani 1 1 d . . . . .
O4 O 0.6371(5) 1.1437(5) 0.2160(5) 0.157(3) Uani 1 1 d . . . . .
C1 C 0.5903(6) 0.3634(6) 0.4899(6) 0.118(3) Uani 1 1 d . . . . .
C2 C 0.5737(6) 0.4206(6) 0.4061(6) 0.112(3) Uani 1 1 d . . . . .
H2 H 0.557528 0.401461 0.366137 0.135 Uiso 1 1 calc R . . . .
C3 C 0.5833(6) 0.5076(5) 0.3876(5) 0.115(3) Uani 1 1 d . . . . .
C4 C 0.6094(6) 0.5190(6) 0.4561(6) 0.121(3) Uani 1 1 d . . . . .
C5 C 0.6234(6) 0.6026(6) 0.4473(6) 0.117(3) Uani 1 1 d . . . . .
C6 C 0.6091(6) 0.6695(6) 0.3682(6) 0.118(3) Uani 1 1 d . . . . .
C7 C 0.6194(6) 0.7558(6) 0.3510(6) 0.117(3) Uani 1 1 d . . . . .
H7 H 0.609050 0.801223 0.297268 0.140 Uiso 1 1 calc R . . . .
C8 C 0.6463(6) 0.7739(7) 0.4180(7) 0.125(3) Uani 1 1 d . . . . .
C9 C 0.6635(6) 0.7061(6) 0.5005(7) 0.122(3) Uani 1 1 d . . . . .
C10 C 0.6512(6) 0.6233(6) 0.5136(6) 0.130(3) Uani 1 1 d . . . . .
H10 H 0.660945 0.577363 0.567193 0.156 Uiso 1 1 calc R . . . .
C11 C 0.6605(6) 0.8585(6) 0.4107(6) 0.116(3) Uani 1 1 d . . . . .
C12 C 0.6894(6) 0.8635(6) 0.4823(6) 0.123(3) Uani 1 1 d . . . . .
C13 C 0.7028(6) 0.9492(7) 0.4668(8) 0.135(3) Uani 1 1 d . . . . .
H13 H 0.722510 0.965512 0.507308 0.163 Uiso 1 1 calc R . . . .
C14 C 0.6840(7) 1.0102(7) 0.3840(7) 0.125(3) Uani 1 1 d . . . . .
C15 C 0.6894(7) 1.0987(8) 0.3519(8) 0.133(3) Uani 1 1 d . . . . .
C16 C 0.7240(8) 1.1512(9) 0.3906(10) 0.148(4) Uani 1 1 d . . . . .
C17 C 0.7200(8) 1.2420(7) 0.3262(9) 0.138(4) Uani 1 1 d . . . . .
C18 C 0.7464(8) 1.3186(9) 0.3359(10) 0.173(5) Uani 1 1 d . . . . .
H18 H 0.770172 1.314773 0.385003 0.207 Uiso 1 1 calc R . . . .
C19 C 0.7339(12) 1.3961(9) 0.2679(12) 0.205(7) Uani 1 1 d . . . . .
H19 H 0.750875 1.447518 0.270591 0.246 Uiso 1 1 calc R . . . .
C20 C 0.6987(11) 1.4053(8) 0.1962(11) 0.201(7) Uani 1 1 d . . . . .
H20 H 0.689556 1.461316 0.152689 0.241 Uiso 1 1 calc R . . . .
C21 C 0.6765(9) 1.3301(8) 0.1884(10) 0.187(5) Uani 1 1 d . . . . .
H21 H 0.656821 1.333961 0.137469 0.224 Uiso 1 1 calc R . . . .
C22 C 0.6843(8) 1.2496(8) 0.2582(9) 0.142(4) Uani 1 1 d . . . . .
C23 C 0.6666(7) 1.1604(7) 0.2685(9) 0.137(4) Uani 1 1 d . . . . .
C24 C 0.5864(6) 0.2737(6) 0.5290(6) 0.118(3) Uani 1 1 d . . . . .
C25 C 0.6052(7) 0.2205(6) 0.6160(8) 0.126(3) Uani 1 1 d . . . . .
C26 C 0.5906(6) 0.1260(6) 0.6336(7) 0.116(3) Uani 1 1 d . . . . .
C27 C 0.5959(6) 0.0499(6) 0.7054(7) 0.129(3) Uani 1 1 d . . . . .
H27 H 0.610624 0.048822 0.757164 0.155 Uiso 1 1 calc R . . . .
C28 C 0.5789(7) -0.0246(6) 0.6985(7) 0.134(3) Uani 1 1 d . . . . .
H28 H 0.583297 -0.078669 0.746869 0.161 Uiso 1 1 calc R . . . .
C29 C 0.5557(7) -0.0249(7) 0.6246(7) 0.137(4) Uani 1 1 d . . . . .
H29 H 0.544816 -0.078671 0.623564 0.164 Uiso 1 1 calc R . . . .
C30 C 0.5480(6) 0.0503(6) 0.5533(7) 0.129(3) Uani 1 1 d . . . . .
H30 H 0.531999 0.049815 0.502619 0.155 Uiso 1 1 calc R . . . .
C31 C 0.5648(6) 0.1296(6) 0.5572(6) 0.122(3) Uani 1 1 d . . . . .
C32 C 0.5599(7) 0.2200(6) 0.4868(7) 0.121(3) Uani 1 1 d . . . . .
C33 C 0.4894(7) 0.6501(6) 0.2390(7) 0.145(3) Uani 1 1 d D U . . .
H33A H 0.448359 0.669506 0.272563 0.173 Uiso 1 1 calc R . . . .
H33B H 0.503351 0.699873 0.182293 0.173 Uiso 1 1 calc R . . . .
C34 C 0.4496(8) 0.5764(7) 0.2262(8) 0.167(3) Uani 1 1 d D U . . .
H34A H 0.490217 0.557300 0.191966 0.200 Uiso 1 1 calc R . . . .
H34B H 0.435738 0.526400 0.282701 0.200 Uiso 1 1 calc R . . . .
C35 C 0.3729(10) 0.6035(8) 0.1819(9) 0.203(4) Uani 1 1 d D U . . .
H35A H 0.330511 0.612610 0.222092 0.244 Uiso 1 1 calc R . . . .
H35B H 0.385723 0.660957 0.132776 0.244 Uiso 1 1 calc R . . . .
C36 C 0.3343(12) 0.5507(11) 0.1501(12) 0.279(6) Uani 1 1 d D U . . .
H36A H 0.308782 0.499249 0.200470 0.335 Uiso 1 1 calc R . . . .
H36B H 0.379227 0.529352 0.121947 0.335 Uiso 1 1 calc R . . . .
C37 C 0.2669(13) 0.5876(12) 0.0865(13) 0.306(7) Uani 1 1 d D U . . .
H37A H 0.221304 0.609202 0.113653 0.368 Uiso 1 1 calc R . . . .
H37B H 0.291866 0.638101 0.034828 0.368 Uiso 1 1 calc R . . . .
C38 C 0.2292(14) 0.5254(12) 0.0578(13) 0.346(9) Uani 1 1 d D U . . .
H38A H 0.187922 0.555340 0.018232 0.519 Uiso 1 1 calc DR . . . .
H38B H 0.273089 0.504810 0.028795 0.519 Uiso 1 1 calc R . . . .
H38C H 0.202291 0.475814 0.107885 0.519 Uiso 1 1 calc R . . . .
C39 C 0.6792(8) 0.6288(6) 0.2172(7) 0.166(3) Uani 1 1 d D U . . .
H39A H 0.727943 0.610996 0.250324 0.200 Uiso 1 1 calc R . . . .
H39B H 0.671378 0.585995 0.194444 0.200 Uiso 1 1 calc R . . . .
C40 C 0.7013(10) 0.7133(8) 0.1431(8) 0.232(5) Uani 1 1 d D U . . .
H40A H 0.729159 0.750826 0.163268 0.278 Uiso 1 1 calc R . . . .
H40B H 0.649362 0.741432 0.120750 0.278 Uiso 1 1 calc R . . . .
C41 C 0.7574(11) 0.7088(13) 0.0699(10) 0.303(7) Uani 1 1 d D U . . .
H41A H 0.744025 0.658081 0.059884 0.364 Uiso 1 1 calc R . . . .
H41B H 0.758343 0.762808 0.015864 0.364 Uiso 1 1 calc R . . . .
C42 C 0.8349(11) 0.6986(15) 0.1126(14) 0.355(8) Uani 1 1 d D U . . .
H42A H 0.833496 0.642694 0.164718 0.427 Uiso 1 1 calc R . . . .
H42B H 0.842816 0.746536 0.128605 0.427 Uiso 1 1 calc R . . . .
C43 C 0.9031(14) 0.7012(17) 0.0452(13) 0.404(9) Uani 1 1 d D U . . .
H43A H 0.905758 0.644545 0.042804 0.485 Uiso 1 1 calc R . . . .
H43B H 0.892845 0.746618 -0.011968 0.485 Uiso 1 1 calc R . . . .
C44 C 0.9826(12) 0.7212(14) 0.0716(14) 0.453(12) Uani 1 1 d D U . . .
H44A H 1.029063 0.723695 0.029898 0.679 Uiso 1 1 calc DR . . . .
H44B H 0.978830 0.777318 0.073833 0.679 Uiso 1 1 calc R . . . .
H44C H 0.991673 0.675788 0.128314 0.679 Uiso 1 1 calc DR . . . .
C45 C 0.6390(9) 0.7279(8) 0.6564(8) 0.195(4) Uani 1 1 d D U . . .
H45A H 0.663407 0.768728 0.674824 0.234 Uiso 1 1 calc DR . . . .
H45B H 0.589532 0.757927 0.629341 0.234 Uiso 1 1 calc R . . . .
C46 C 0.5950(12) 0.6676(10) 0.7415(10) 0.283(5) Uani 1 1 d D U . . .
H46A H 0.620682 0.610226 0.765944 0.340 Uiso 1 1 calc R . . . .
H46B H 0.535068 0.660145 0.738503 0.340 Uiso 1 1 calc R . . . .
C47 C 0.6116(11) 0.7244(11) 0.7946(9) 0.309(6) Uani 1 1 d D U . . .
H47A H 0.669541 0.722244 0.808703 0.371 Uiso 1 1 calc R . . . .
H47B H 0.594300 0.785177 0.765810 0.371 Uiso 1 1 calc DR . . . .
C48 C 0.5517(12) 0.6680(14) 0.8702(10) 0.355(7) Uani 1 1 d D U . . .
H48A H 0.556505 0.605683 0.884062 0.425 Uiso 1 1 calc R . . . .
H48B H 0.493465 0.685114 0.861486 0.425 Uiso 1 1 calc R . . . .
C49 C 0.5846(16) 0.6898(14) 0.9375(9) 0.377(8) Uani 1 1 d D U . . .
H49A H 0.557307 0.740822 0.939905 0.452 Uiso 1 1 calc R . . . .
H49B H 0.645543 0.700831 0.926513 0.452 Uiso 1 1 calc R . . . .
C50 C 0.5611(19) 0.6071(15) 1.0196(12) 0.449(13) Uani 1 1 d D U . . .
H50A H 0.506224 0.585181 1.017490 0.673 Uiso 1 1 calc GR . . . .
H50B H 0.559678 0.619941 1.069175 0.673 Uiso 1 1 calc GR . . . .
H50C H 0.602365 0.563110 1.024697 0.673 Uiso 1 1 calc GR . . . .
C51 C 0.8099(8) 0.7295(9) 0.5882(9) 0.188(4) Uani 1 1 d D U . . .
H51A H 0.842277 0.747531 0.531540 0.226 Uiso 1 1 calc R . . . .
H51B H 0.828496 0.768313 0.612069 0.226 Uiso 1 1 calc R . . . .
C52 C 0.8363(10) 0.6390(11) 0.6453(12) 0.275(6) Uani 1 1 d D U . . .
H52A H 0.827840 0.598354 0.620141 0.329 Uiso 1 1 calc R . . . .
H52B H 0.805477 0.616284 0.703188 0.329 Uiso 1 1 calc R . . . .
C53 C 0.9328(10) 0.6543(15) 0.6484(14) 0.357(7) Uani 1 1 d D U . . .
H53A H 0.967474 0.639268 0.606971 0.429 Uiso 1 1 calc R . . . .
H53B H 0.945191 0.715424 0.635434 0.429 Uiso 1 1 calc R . . . .
C54 C 0.9474(12) 0.5944(17) 0.7388(14) 0.409(8) Uani 1 1 d D U . . .
H54A H 0.919306 0.537213 0.757609 0.491 Uiso 1 1 calc R . . . .
H54B H 0.926974 0.619341 0.778562 0.491 Uiso 1 1 calc R . . . .
C55 C 1.0454(12) 0.5861(13) 0.7352(12) 0.439(10) Uani 1 1 d D U . . .
H55A H 1.073027 0.634890 0.739476 0.527 Uiso 1 1 calc DR . . . .
H55B H 1.069115 0.582069 0.682462 0.527 Uiso 1 1 calc R . . . .
C56 C 1.0514(15) 0.4963(11) 0.8192(18) 0.501(14) Uani 1 1 d D U . . .
H56A H 1.109933 0.481936 0.825785 0.751 Uiso 1 1 calc R . . . .
H56B H 1.025976 0.502180 0.869704 0.751 Uiso 1 1 calc DR . . . .
H56C H 1.022105 0.449917 0.813293 0.751 Uiso 1 1 calc DR . . . .
S3 S 1.24048(18) 1.04668(19) 0.03123(18) 0.1356(10) Uani 1 1 d . . . . .
Si3 Si 0.8737(2) 0.9865(3) 0.1653(2) 0.1603(13) Uani 1 1 d . U . . .
O5 O 1.3835(5) 1.0842(4) 0.0963(5) 0.144(2) Uani 1 1 d . . . . .
O6 O 1.4739(5) 1.1120(4) -0.1805(5) 0.136(2) Uani 1 1 d . . . . .
C57 C 0.9536(8) 0.9936(8) 0.0788(7) 0.142(4) Uani 1 1 d . . . . .
C58 C 1.0361(8) 1.0091(7) 0.0648(7) 0.145(4) Uani 1 1 d . . . . .
H58 H 1.063161 1.017212 0.106731 0.174 Uiso 1 1 calc R . . . .
C59 C 1.0843(7) 1.0138(7) -0.0086(7) 0.138(3) Uani 1 1 d . . . . .
C60 C 1.1705(7) 1.0291(7) -0.0298(7) 0.130(3) Uani 1 1 d . . . . .
C61 C 1.2103(8) 1.0343(7) -0.1078(6) 0.130(3) Uani 1 1 d . . . . .
C62 C 1.2928(7) 1.0534(6) -0.1195(7) 0.128(3) Uani 1 1 d . . . . .
H62 H 1.328470 1.058249 -0.168281 0.154 Uiso 1 1 calc R . . . .
C63 C 1.3200(7) 1.0653(6) -0.0495(7) 0.122(3) Uani 1 1 d . . . . .
C64 C 1.4000(8) 1.0873(6) -0.0450(7) 0.124(3) Uani 1 1 d . . . . .
C65 C 1.4716(8) 1.1083(6) -0.1101(8) 0.122(3) Uani 1 1 d . . . . .
C66 C 1.5448(9) 1.1270(6) -0.0731(8) 0.124(3) Uani 1 1 d . . . . .
C67 C 1.6232(9) 1.1484(6) -0.1079(8) 0.137(3) Uani 1 1 d . . . . .
H67 H 1.639937 1.153802 -0.163871 0.164 Uiso 1 1 calc R . . . .
C68 C 1.6818(8) 1.1630(7) -0.0585(10) 0.152(4) Uani 1 1 d . . . . .
H68 H 1.738042 1.179364 -0.081471 0.183 Uiso 1 1 calc R . . . .
C69 C 1.6544(9) 1.1526(8) 0.0242(11) 0.163(5) Uani 1 1 d . . . . .
H69 H 1.693416 1.161299 0.057054 0.195 Uiso 1 1 calc R . . . .
C70 C 1.5734(10) 1.1302(7) 0.0601(8) 0.145(4) Uani 1 1 d . . . . .
H70 H 1.556412 1.123034 0.116553 0.174 Uiso 1 1 calc R . . . .
C71 C 1.5169(8) 1.1185(6) 0.0095(8) 0.126(3) Uani 1 1 d . . . . .
C72 C 1.4276(9) 1.0954(6) 0.0310(8) 0.127(3) Uani 1 1 d . . . . .
C73 C 0.8861(8) 0.8888(11) 0.2738(7) 0.176(5) Uani 1 1 d . . . . .
H73A H 0.941516 0.893429 0.291045 0.212 Uiso 1 1 calc R . . . .
H73B H 0.843818 0.891298 0.317771 0.212 Uiso 1 1 calc R . . . .
C74 C 0.8776(10) 0.8069(12) 0.2720(11) 0.206(6) Uani 1 1 d . . . . .
H74A H 0.921007 0.803206 0.229508 0.248 Uiso 1 1 calc R . . . .
H74B H 0.822787 0.802474 0.253390 0.248 Uiso 1 1 calc R . . . .
C75 C 0.8855(12) 0.7288(15) 0.3622(12) 0.236(8) Uani 1 1 d . . . . .
H75A H 0.941451 0.732308 0.378943 0.283 Uiso 1 1 calc R . . . .
H75B H 0.844323 0.735196 0.404861 0.283 Uiso 1 1 calc R . . . .
C76 C 0.8726(13) 0.6402(17) 0.3659(13) 0.255(9) Uani 1 1 d . . . . .
H76A H 0.814745 0.636417 0.353699 0.306 Uiso 1 1 calc R . . . .
H76B H 0.909334 0.638064 0.317901 0.306 Uiso 1 1 calc R . . . .
C77 C 0.8857(15) 0.5625(15) 0.4420(12) 0.288(11) Uani 1 1 d . U . . .
H77A H 0.847306 0.561251 0.490443 0.345 Uiso 1 1 calc R . . . .
H77B H 0.943152 0.564677 0.455856 0.345 Uiso 1 1 calc R . . . .
C78 C 0.8708(19) 0.4702(17) 0.4323(17) 0.407(18) Uani 1 1 d . U . . .
H78A H 0.868125 0.484027 0.371847 0.610 Uiso 1 1 calc GR . . . .
H78B H 0.818676 0.441049 0.465670 0.610 Uiso 1 1 calc GR . . . .
H78C H 0.917111 0.431801 0.453689 0.610 Uiso 1 1 calc GR . . . .
C79 C 0.8612(9) 1.0894(9) 0.1680(9) 0.207(4) Uani 1 1 d D U . . .
H79A H 0.846290 1.130187 0.110687 0.249 Uiso 1 1 calc DR . . . .
H79B H 0.811589 1.082377 0.208810 0.249 Uiso 1 1 calc R . . . .
C80 C 0.9258(10) 1.1356(9) 0.1893(14) 0.366(7) Uani 1 1 d D U . . .
H80A H 0.982562 1.129902 0.165565 0.439 Uiso 1 1 calc R . . . .
H80B H 0.924091 1.117841 0.251565 0.439 Uiso 1 1 calc DR . . . .
C81 C 0.8919(12) 1.2259(8) 0.1408(11) 0.457(9) Uani 1 1 d D U . . .
H81A H 0.910970 1.252323 0.078783 0.548 Uiso 1 1 calc DR . . . .
H81B H 0.830514 1.226485 0.149741 0.548 Uiso 1 1 calc DR . . . .
C82 C 0.9345(17) 1.2671(11) 0.1886(13) 0.528(11) Uani 1 1 d D U . . .
H82A H 0.893454 1.273622 0.231379 0.634 Uiso 1 1 calc DR . . . .
H82B H 0.978391 1.228926 0.219518 0.634 Uiso 1 1 calc DR . . . .
C83 C 0.9722(12) 1.3543(11) 0.1273(16) 0.567(12) Uani 1 1 d D U . . .
H83A H 1.006876 1.351887 0.092349 0.681 Uiso 1 1 calc R . . . .
H83B H 0.990371 1.380132 0.150935 0.681 Uiso 1 1 calc DR . . . .
C84 C 0.8917(15) 1.3897(15) 0.0910(18) 0.628(17) Uani 1 1 d D U . . .
H84A H 0.899459 1.438554 0.054990 0.941 Uiso 1 1 calc DR . . . .
H84B H 0.874625 1.360529 0.070179 0.941 Uiso 1 1 calc DR . . . .
H84C H 0.858205 1.388630 0.128468 0.941 Uiso 1 1 calc R . . . .


_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 C1 1.764(8) . ?
S1 C4 1.760(10) . ?
S2 C11 1.706(9) . ?
S2 C14 1.743(9) . ?
Si1 C3 1.877(9) . ?
Si1 C6 1.906(9) . ?
Si1 C33 1.867(11) . ?
Si1 C39 1.887(11) . ?
Si2 C9 1.856(9) . ?
Si2 C12 1.850(10) . ?
Si2 C45 1.633(12) . ?
Si2 C51 1.834(12) . ?
O1 C25 1.221(11) . ?
O2 C32 1.177(11) . ?
O3 C16 1.231(13) . ?
O4 C23 1.213(12) . ?
C1 C2 1.411(11) . ?
C1 C24 1.383(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(11) . ?
C3 C4 1.398(11) . ?
C4 C5 1.393(11) . ?
C5 C6 1.395(12) . ?
C5 C10 1.462(12) . ?
C6 C7 1.385(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.443(12) . ?
C8 C9 1.452(12) . ?
C8 C11 1.419(11) . ?
C9 C10 1.351(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(12) . ?
C12 C13 1.389(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.425(13) . ?
C14 C15 1.369(13) . ?
C15 C16 1.483(14) . ?
C15 C23 1.458(15) . ?
C16 C17 1.475(16) . ?
C17 C18 1.471(14) . ?
C17 C22 1.328(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(15) . ?
C22 C23 1.489(14) . ?
C24 C25 1.452(13) . ?
C24 C32 1.497(12) . ?
C25 C26 1.529(12) . ?
C26 C27 1.367(12) . ?
C26 C31 1.412(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.423(12) . ?
C31 C32 1.507(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.489(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.432(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.561(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.478(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.521(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.494(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.503(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.500(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.650(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.506(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.524(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.529(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.517(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.597(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.501(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.587(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.607(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
S3 C60 1.744(10) . ?
S3 C63 1.730(11) . ?
Si3 C57 1.847(11) . ?
Si3 C61 1.894(12) 2_775 ?
Si3 C73 1.931(14) . ?
Si3 C79 1.792(12) . ?
O5 C72 1.222(12) . ?
O6 C65 1.199(11) . ?
C57 C58 1.343(13) . ?
C57 C59 1.478(14) 2_775 ?
C58 H58 0.9500 . ?
C58 C59 1.401(13) . ?
C59 C60 1.405(13) . ?
C60 C61 1.411(12) . ?
C61 C62 1.354(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.435(13) . ?
C63 C64 1.372(13) . ?
C64 C65 1.467(14) . ?
C64 C72 1.505(14) . ?
C65 C66 1.508(15) . ?
C66 C67 1.333(13) . ?
C66 C71 1.410(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.439(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.406(14) . ?
C71 C72 1.472(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.427(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.57(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.51(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.44(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.69(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.490(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.529(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.522(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.501(7) . ?
C83 H83A 0.8000 . ?
C83 H83B 0.8000 . ?
C83 C84 1.509(7) . ?
C84 H84A 0.8000 . ?
C84 H84B 0.8000 . ?
C84 H84C 0.8000 . ?

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
C4 S1 C1 89.6(5) . . ?
C11 S2 C14 91.1(5) . . ?
C3 Si1 C6 90.2(4) . . ?
C3 Si1 C39 108.5(5) . . ?
C33 Si1 C3 116.6(5) . . ?
C33 Si1 C6 118.5(4) . . ?
C33 Si1 C39 110.9(5) . . ?
C39 Si1 C6 110.3(5) . . ?
C12 Si2 C9 89.6(5) . . ?
C45 Si2 C9 111.8(5) . . ?
C45 Si2 C12 115.4(6) . . ?
C45 Si2 C51 113.0(7) . . ?
C51 Si2 C9 112.6(5) . . ?
C51 Si2 C12 112.5(6) . . ?
C2 C1 S1 111.5(7) . . ?
C24 C1 S1 119.8(8) . . ?
C24 C1 C2 128.6(8) . . ?
C1 C2 H2 123.2 . . ?
C3 C2 C1 113.6(8) . . ?
C3 C2 H2 123.2 . . ?
C2 C3 Si1 140.7(7) . . ?
C2 C3 C4 112.3(8) . . ?
C4 C3 Si1 106.4(6) . . ?
C3 C4 S1 112.9(6) . . ?
C5 C4 S1 127.6(8) . . ?
C5 C4 C3 119.5(9) . . ?
C4 C5 C6 115.4(8) . . ?
C4 C5 C10 124.9(9) . . ?
C6 C5 C10 119.7(8) . . ?
C5 C6 Si1 107.8(6) . . ?
C7 C6 Si1 130.4(8) . . ?
C7 C6 C5 121.6(8) . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.2(9) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 C9 122.8(8) . . ?
C11 C8 C7 124.4(10) . . ?
C11 C8 C9 112.8(9) . . ?
C8 C9 Si2 110.7(6) . . ?
C10 C9 Si2 132.2(9) . . ?
C10 C9 C8 117.0(9) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.6(10) . . ?
C9 C10 H10 119.2 . . ?
C8 C11 S2 129.9(8) . . ?
C12 C11 S2 113.7(6) . . ?
C12 C11 C8 116.4(9) . . ?
C11 C12 Si2 110.5(6) . . ?
C13 C12 Si2 138.4(9) . . ?
C13 C12 C11 111.1(9) . . ?
C12 C13 H13 123.3 . . ?
C12 C13 C14 113.4(10) . . ?
C14 C13 H13 123.3 . . ?
C13 C14 S2 110.7(7) . . ?
C15 C14 S2 123.0(9) . . ?
C15 C14 C13 126.3(10) . . ?
C14 C15 C16 128.1(13) . . ?
C14 C15 C23 125.7(10) . . ?
C23 C15 C16 106.1(11) . . ?
O3 C16 C15 125.9(13) . . ?
O3 C16 C17 128.8(12) . . ?
C17 C16 C15 105.1(12) . . ?
C18 C17 C16 125.5(13) . . ?
C22 C17 C16 112.9(11) . . ?
C22 C17 C18 121.5(12) . . ?
C17 C18 H18 122.9 . . ?
C19 C18 C17 114.1(13) . . ?
C19 C18 H18 122.9 . . ?
C18 C19 H19 117.4 . . ?
C20 C19 C18 125.3(13) . . ?
C20 C19 H19 117.4 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(14) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 117.9(14) . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 122.1(12) . . ?
C17 C22 C23 107.4(12) . . ?
C21 C22 C23 130.1(13) . . ?
O4 C23 C15 127.0(10) . . ?
O4 C23 C22 124.7(13) . . ?
C15 C23 C22 108.3(11) . . ?
C1 C24 C25 124.3(8) . . ?
C1 C24 C32 123.7(9) . . ?
C25 C24 C32 112.0(8) . . ?
O1 C25 C24 128.9(9) . . ?
O1 C25 C26 124.3(10) . . ?
C24 C25 C26 106.8(9) . . ?
C27 C26 C25 131.7(10) . . ?
C27 C26 C31 122.8(9) . . ?
C31 C26 C25 105.4(9) . . ?
C26 C27 H27 121.8 . . ?
C26 C27 C28 116.4(10) . . ?
C28 C27 H27 121.8 . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123.0(10) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(9) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.7(10) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C30 118.5(10) . . ?
C26 C31 C32 114.5(8) . . ?
C30 C31 C32 127.0(9) . . ?
O2 C32 C24 131.8(9) . . ?
O2 C32 C31 126.9(9) . . ?
C24 C32 C31 101.3(9) . . ?
Si1 C33 H33A 108.9 . . ?
Si1 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 Si1 113.5(7) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.1(10) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 107.0 . . ?
C34 C35 H35B 107.0 . . ?
H35A C35 H35B 106.7 . . ?
C36 C35 C34 121.3(13) . . ?
C36 C35 H35A 107.0 . . ?
C36 C35 H35B 107.0 . . ?
C35 C36 H36A 107.1 . . ?
C35 C36 H36B 107.1 . . ?
C35 C36 C37 121.0(16) . . ?
H36A C36 H36B 106.8 . . ?
C37 C36 H36A 107.1 . . ?
C37 C36 H36B 107.1 . . ?
C36 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 C36 116.5(16) . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.4 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 107.4 . . ?
Si1 C39 H39B 107.4 . . ?
H39A C39 H39B 106.9 . . ?
C40 C39 Si1 119.7(9) . . ?
C40 C39 H39A 107.4 . . ?
C40 C39 H39B 107.4 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C39 C40 C41 115.1(12) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C40 C41 H41A 112.8 . . ?
C40 C41 H41B 112.8 . . ?
H41A C41 H41B 110.3 . . ?
C42 C41 C40 94.4(13) . . ?
C42 C41 H41A 112.9 . . ?
C42 C41 H41B 112.8 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C41 C42 C43 103.6(17) . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 C42 106.0(11) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 97.5 . . ?
Si2 C45 H45B 97.5 . . ?
H45A C45 H45B 103.6 . . ?
C46 C45 Si2 155.5(12) . . ?
C46 C45 H45A 97.5 . . ?
C46 C45 H45B 97.5 . . ?
C45 C46 H46A 112.1 . . ?
C45 C46 H46B 112.1 . . ?
C45 C46 C47 98.1(8) . . ?
H46A C46 H46B 109.8 . . ?
C47 C46 H46A 112.1 . . ?
C47 C46 H46B 112.1 . . ?
C46 C47 H47A 113.2 . . ?
C46 C47 H47B 113.2 . . ?
H47A C47 H47B 110.5 . . ?
C48 C47 C46 92.7(7) . . ?
C48 C47 H47A 113.2 . . ?
C48 C47 H47B 113.2 . . ?
C47 C48 H48A 112.1 . . ?
C47 C48 H48B 112.1 . . ?
C47 C48 C49 98.3(10) . . ?
H48A C48 H48B 109.7 . . ?
C49 C48 H48A 112.1 . . ?
C49 C48 H48B 112.1 . . ?
C48 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
C48 C49 C50 101.7(13) . . ?
H49A C49 H49B 109.3 . . ?
C50 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 106.8 . . ?
Si2 C51 H51B 106.9 . . ?
H51A C51 H51B 106.7 . . ?
C52 C51 Si2 121.9(11) . . ?
C52 C51 H51A 106.8 . . ?
C52 C51 H51B 106.8 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.3(11) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C54 C53 C52 103.8(16) . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C53 C54 C55 104.1(13) . . ?
H54A C54 H54B 109.0 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C54 C55 H55A 111.8 . . ?
C54 C55 H55B 111.8 . . ?
C54 C55 C56 99.8(12) . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55A 111.9 . . ?
C56 C55 H55B 111.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.4 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C63 S3 C60 90.1(5) . . ?
C57 Si3 C61 90.6(5) . 2_775 ?
C57 Si3 C73 113.3(6) . . ?
C61 Si3 C73 112.2(6) 2_775 . ?
C79 Si3 C57 111.4(6) . . ?
C79 Si3 C61 110.8(6) . 2_775 ?
C79 Si3 C73 115.9(7) . . ?
C58 C57 Si3 133.6(10) . . ?
C58 C57 C59 115.0(10) . 2_775 ?
C59 C57 Si3 111.2(9) 2_775 . ?
C57 C58 H58 118.4 . . ?
C57 C58 C59 123.2(11) . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C57 121.7(10) . 2_775 ?
C58 C59 C60 128.2(12) . . ?
C60 C59 C57 110.0(10) . 2_775 ?
C59 C60 S3 126.5(9) . . ?
C59 C60 C61 121.7(10) . . ?
C61 C60 S3 111.8(8) . . ?
C60 C61 Si3 106.3(8) . 2_775 ?
C62 C61 Si3 139.8(8) . 2_775 ?
C62 C61 C60 113.9(10) . . ?
C61 C62 H62 124.1 . . ?
C61 C62 C63 111.8(10) . . ?
C63 C62 H62 124.1 . . ?
C62 C63 S3 112.3(8) . . ?
C64 C63 S3 123.0(9) . . ?
C64 C63 C62 124.7(10) . . ?
C63 C64 C65 128.3(11) . . ?
C63 C64 C72 123.6(11) . . ?
C65 C64 C72 108.2(11) . . ?
O6 C65 C64 128.2(12) . . ?
O6 C65 C66 124.6(11) . . ?
C64 C65 C66 107.1(11) . . ?
C67 C66 C65 129.2(12) . . ?
C67 C66 C71 123.0(13) . . ?
C71 C66 C65 107.8(12) . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.2(12) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.6(12) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 H69 118.5 . . ?
C70 C69 C68 123.0(14) . . ?
C70 C69 H69 118.5 . . ?
C69 C70 H70 121.4 . . ?
C69 C70 C71 117.2(13) . . ?
C71 C70 H70 121.4 . . ?
C66 C71 C72 111.3(12) . . ?
C70 C71 C66 119.9(12) . . ?
C70 C71 C72 128.7(13) . . ?
O5 C72 C64 125.9(12) . . ?
O5 C72 C71 128.5(12) . . ?
C71 C72 C64 105.6(11) . . ?
Si3 C73 H73A 108.9 . . ?
Si3 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 Si3 113.5(11) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C73 C74 C75 112.0(16) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 108.6 . . ?
C74 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 C74 114.8(18) . . ?
C76 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C75 C76 H76A 107.1 . . ?
C75 C76 H76B 107.1 . . ?
H76A C76 H76B 106.8 . . ?
C77 C76 C75 121(2) . . ?
C77 C76 H76A 107.1 . . ?
C77 C76 H76B 107.1 . . ?
C76 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
C76 C77 C78 114(2) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si3 C79 H79A 106.1 . . ?
Si3 C79 H79B 106.1 . . ?
H79A C79 H79B 106.3 . . ?
C80 C79 Si3 125.0(10) . . ?
C80 C79 H79A 106.1 . . ?
C80 C79 H79B 106.1 . . ?
C79 C80 H80A 112.7 . . ?
C79 C80 H80B 112.7 . . ?
C79 C80 C81 95.2(6) . . ?
H80A C80 H80B 110.2 . . ?
C81 C80 H80A 112.7 . . ?
C81 C80 H80B 112.7 . . ?
C80 C81 H81A 112.7 . . ?
C80 C81 H81B 112.7 . . ?
H81A C81 H81B 110.2 . . ?
C82 C81 C80 95.4(6) . . ?
C82 C81 H81A 112.7 . . ?
C82 C81 H81B 112.7 . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 C81 110.5(12) . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.5 . . ?
C82 C83 H83A 112.9 . . ?
C82 C83 H83B 112.9 . . ?
C82 C83 C84 94.3(16) . . ?
H83A C83 H83B 110.3 . . ?
C84 C83 H83A 112.9 . . ?
C84 C83 H83B 112.8 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.4 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 936.5 155.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
