# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2156449'
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36 O S9 Si3'
_chemical_formula_weight         965.55

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.663(6)
_cell_length_b                   18.397(5)
_cell_length_c                   23.432(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.320(5)
_cell_angle_gamma                90.00
_cell_volume                     10719(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4000
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54813
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18767
_reflns_number_gt                11599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+33.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18767
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3752(6) 0.2075(5) 0.0845(7) 0.181(6) Uani 1 1 d . . .
H1A H 0.3815 0.2107 0.0458 0.272 Uiso 1 1 calc R . .
H1B H 0.3394 0.1900 0.0816 0.272 Uiso 1 1 calc R . .
H1C H 0.4007 0.1746 0.1081 0.272 Uiso 1 1 calc R . .
C2 C 0.3716(8) 0.2891(9) 0.1932(6) 0.259(10) Uani 1 1 d . . .
H2A H 0.3981 0.2574 0.2166 0.388 Uiso 1 1 calc R . .
H2B H 0.3363 0.2697 0.1906 0.388 Uiso 1 1 calc R . .
H2C H 0.3744 0.3363 0.2112 0.388 Uiso 1 1 calc R . .
C3 C 0.4487(5) 0.3425(8) 0.1342(10) 0.309(15) Uani 1 1 d . . .
H3A H 0.4589 0.3510 0.0981 0.464 Uiso 1 1 calc R . .
H3B H 0.4751 0.3123 0.1595 0.464 Uiso 1 1 calc R . .
H3C H 0.4464 0.3881 0.1534 0.464 Uiso 1 1 calc R . .
C4 C 0.3311(3) 0.3587(4) 0.0742(3) 0.073(2) Uani 1 1 d . . .
C5 C 0.3344(3) 0.4327(3) 0.0708(3) 0.0590(16) Uani 1 1 d . . .
H5A H 0.3647 0.4587 0.0901 0.071 Uiso 1 1 calc R . .
C6 C 0.2873(3) 0.4667(3) 0.0350(3) 0.0545(15) Uani 1 1 d . . .
C7 C 0.2491(3) 0.4166(4) 0.0097(3) 0.0686(19) Uani 1 1 d . . .
C8 C 0.2234(2) 0.5372(4) -0.0291(3) 0.0602(17) Uani 1 1 d . . .
C9 C 0.2709(2) 0.5391(3) 0.0137(2) 0.0505(14) Uani 1 1 d . . .
C10 C 0.2940(2) 0.6113(3) 0.0196(2) 0.0429(13) Uani 1 1 d . . .
C11 C 0.2651(2) 0.6568(3) -0.0245(2) 0.0477(14) Uani 1 1 d . . .
C12 C 0.2841(2) 0.7259(3) -0.0330(2) 0.0518(15) Uani 1 1 d . . .
H12A H 0.2630 0.7578 -0.0599 0.062 Uiso 1 1 calc R . .
C13 C 0.3342(2) 0.7464(3) -0.0013(2) 0.0457(13) Uani 1 1 d . . .
H13A H 0.3485 0.7902 -0.0101 0.055 Uiso 1 1 calc R . .
C14 C 0.3647(2) 0.7023(3) 0.0447(2) 0.0411(13) Uani 1 1 d . . .
C15 C 0.3408(2) 0.6397(3) 0.0607(2) 0.0407(12) Uani 1 1 d . . .
C16 C 0.3613(2) 0.6085(3) 0.1186(2) 0.0439(13) Uani 1 1 d . . .
C17 C 0.3284(3) 0.5647(3) 0.1456(2) 0.0546(15) Uani 1 1 d . . .
H17A H 0.2930 0.5558 0.1253 0.066 Uiso 1 1 calc R . .
C18 C 0.3468(3) 0.5354(3) 0.1999(2) 0.0578(16) Uani 1 1 d . . .
H18A H 0.3240 0.5108 0.2185 0.069 Uiso 1 1 calc R . .
C19 C 0.4019(2) 0.5436(3) 0.2273(2) 0.0486(14) Uani 1 1 d . . .
C20 C 0.4359(2) 0.5873(3) 0.2038(2) 0.0437(13) Uani 1 1 d . . .
C21 C 0.4127(2) 0.6293(3) 0.1524(2) 0.0429(13) Uani 1 1 d . . .
C22 C 0.4912(2) 0.5781(3) 0.2357(2) 0.0470(14) Uani 1 1 d . . .
C23 C 0.4955(2) 0.5351(3) 0.2852(2) 0.0508(15) Uani 1 1 d . . .
C24 C 0.4375(2) 0.6949(3) 0.1363(2) 0.0449(13) Uani 1 1 d . . .
C25 C 0.4756(2) 0.7337(3) 0.1787(2) 0.0519(15) Uani 1 1 d . . .
H25A H 0.4864 0.7150 0.2167 0.062 Uiso 1 1 calc R . .
C26 C 0.4973(3) 0.7969(3) 0.1667(2) 0.0584(16) Uani 1 1 d . . .
H26A H 0.5193 0.8245 0.1963 0.070 Uiso 1 1 calc R . .
C27 C 0.4856(3) 0.8191(3) 0.1080(2) 0.0548(16) Uani 1 1 d . . .
C28 C 0.4481(2) 0.7832(3) 0.0635(2) 0.0464(14) Uani 1 1 d . . .
C29 C 0.4172(2) 0.7260(3) 0.0801(2) 0.0428(13) Uani 1 1 d . . .
C30 C 0.4509(2) 0.8110(3) 0.0061(2) 0.0480(14) Uani 1 1 d . . .
C31 C 0.4853(3) 0.8686(3) 0.0117(2) 0.0609(17) Uani 1 1 d . . .
C32 C 0.4524(3) 0.8368(3) -0.0908(2) 0.0580(16) Uani 1 1 d . . .
C33 C 0.4328(2) 0.7901(3) -0.0550(2) 0.0481(14) Uani 1 1 d . . .
C34 C 0.4007(2) 0.7345(3) -0.0894(2) 0.0502(14) Uani 1 1 d . . .
H34A H 0.3848 0.6972 -0.0729 0.060 Uiso 1 1 calc R . .
C35 C 0.3955(3) 0.7408(3) -0.1486(3) 0.0588(16) Uani 1 1 d . . .
C36 C 0.3070(8) 0.7508(8) -0.2595(6) 0.291(13) Uani 1 1 d . . .
H36A H 0.2838 0.7243 -0.2911 0.436 Uiso 1 1 calc R . .
H36B H 0.3285 0.7843 -0.2753 0.436 Uiso 1 1 calc R . .
H36C H 0.2855 0.7773 -0.2383 0.436 Uiso 1 1 calc R . .
C37 C 0.3134(5) 0.6214(8) -0.1740(5) 0.195(7) Uani 1 1 d . . .
H37A H 0.3380 0.5895 -0.1482 0.293 Uiso 1 1 calc R . .
H37B H 0.2897 0.5933 -0.2041 0.293 Uiso 1 1 calc R . .
H37C H 0.2927 0.6478 -0.1519 0.293 Uiso 1 1 calc R . .
C38 C 0.3908(6) 0.6373(7) -0.2491(6) 0.193(7) Uani 1 1 d . . .
H38A H 0.4134 0.6030 -0.2235 0.289 Uiso 1 1 calc R . .
H38B H 0.4128 0.6706 -0.2643 0.289 Uiso 1 1 calc R . .
H38C H 0.3674 0.6119 -0.2811 0.289 Uiso 1 1 calc R . .
C39 C 0.5436(2) 0.5935(3) 0.2271(2) 0.0502(14) Uani 1 1 d . . .
C40 C 0.5660(3) 0.6254(4) 0.1836(3) 0.0624(17) Uani 1 1 d . . .
H40A H 0.5452 0.6476 0.1500 0.075 Uiso 1 1 calc R . .
C41 C 0.6215(3) 0.6210(4) 0.1951(3) 0.075(2) Uani 1 1 d . . .
C42 C 0.5833(3) 0.5645(4) 0.2721(3) 0.0591(16) Uani 1 1 d . . .
C43 C 0.6307(7) 0.7069(9) 0.0902(7) 0.221(7) Uani 1 1 d U . .
H43A H 0.6552 0.7247 0.0685 0.331 Uiso 1 1 calc R . .
H43B H 0.6129 0.7472 0.1034 0.331 Uiso 1 1 calc R . .
H43C H 0.6044 0.6761 0.0654 0.331 Uiso 1 1 calc R . .
C44 C 0.7323(9) 0.6446(15) 0.1864(12) 0.340(13) Uani 1 1 d U . .
H44A H 0.7544 0.6632 0.1622 0.510 Uiso 1 1 calc R . .
H44B H 0.7392 0.5937 0.1932 0.510 Uiso 1 1 calc R . .
H44C H 0.7403 0.6700 0.2233 0.510 Uiso 1 1 calc R . .
C45 C 0.6927(10) 0.5756(14) 0.1180(11) 0.323(12) Uani 1 1 d U . .
H45A H 0.7166 0.5917 0.0949 0.485 Uiso 1 1 calc R . .
H45B H 0.6631 0.5497 0.0933 0.485 Uiso 1 1 calc R . .
H45C H 0.7118 0.5441 0.1488 0.485 Uiso 1 1 calc R . .
C46 C -0.1717(13) 0.9002(18) 0.0244(13) 0.422(18) Uani 1 1 d U . .
H46A H -0.1950 0.8815 -0.0111 0.633 Uiso 1 1 calc R . .
H46B H -0.1378 0.9137 0.0170 0.633 Uiso 1 1 calc R . .
H46C H -0.1880 0.9421 0.0372 0.633 Uiso 1 1 calc R . .
C47 C -0.1329(7) 0.7606(10) 0.0548(8) 0.260(8) Uani 1 1 d U . .
H47A H -0.1574 0.7422 0.0201 0.391 Uiso 1 1 calc R . .
H47B H -0.1247 0.7231 0.0842 0.391 Uiso 1 1 calc R . .
H47C H -0.1004 0.7762 0.0453 0.391 Uiso 1 1 calc R . .
C48 C -0.2297(7) 0.8484(11) 0.0728(8) 0.255(8) Uani 1 1 d U . .
H48A H -0.2500 0.8258 0.0373 0.382 Uiso 1 1 calc R . .
H48B H -0.2359 0.8999 0.0706 0.382 Uiso 1 1 calc R . .
H48C H -0.2407 0.8289 0.1059 0.382 Uiso 1 1 calc R . .
C49 C -0.1155(3) 0.8717(4) 0.1475(3) 0.0653(18) Uani 1 1 d . . .
C50 C -0.0610(3) 0.8721(3) 0.1609(2) 0.0556(16) Uani 1 1 d . . .
H50A H -0.0415 0.8524 0.1360 0.067 Uiso 1 1 calc R . .
C51 C -0.0355(2) 0.9050(3) 0.2158(2) 0.0469(14) Uani 1 1 d . . .
C52 C -0.0735(3) 0.9315(3) 0.2424(2) 0.0552(15) Uani 1 1 d . . .
C53 C 0.0181(2) 0.9232(3) 0.2486(2) 0.0437(13) Uani 1 1 d . . .
C54 C 0.0164(2) 0.9663(3) 0.2960(2) 0.0473(14) Uani 1 1 d . . .
C55 C 0.1075(2) 0.9608(3) 0.2813(2) 0.0459(14) Uani 1 1 d . . .
C56 C 0.0716(2) 0.9149(3) 0.2417(2) 0.0421(13) Uani 1 1 d . . .
C57 C 0.0930(2) 0.8726(3) 0.2011(2) 0.0413(13) Uani 1 1 d . . .
C58 C 0.0681(2) 0.8061(3) 0.1748(2) 0.0424(13) Uani 1 1 d . . .
C59 C 0.0312(2) 0.7677(3) 0.1985(2) 0.0513(15) Uani 1 1 d . . .
H59A H 0.0219 0.7865 0.2315 0.062 Uiso 1 1 calc R . .
C60 C 0.0871(2) 0.7736(3) 0.1288(2) 0.0442(13) Uani 1 1 d . . .
C61 C 0.0553(2) 0.7159(3) 0.0968(2) 0.0461(14) Uani 1 1 d . . .
C62 C 0.0186(3) 0.6809(3) 0.1222(2) 0.0518(15) Uani 1 1 d . . .
C63 C 0.0524(2) 0.6867(3) 0.0381(2) 0.0467(14) Uani 1 1 d . . .
C64 C 0.0183(3) 0.6279(3) 0.0266(2) 0.0552(16) Uani 1 1 d . . .
C65 C 0.0685(2) 0.7073(3) -0.0131(2) 0.0467(14) Uani 1 1 d . . .
C66 C 0.0493(2) 0.6600(3) -0.0593(2) 0.0500(14) Uani 1 1 d . . .
C67 C 0.0965(2) 0.7670(3) -0.0319(2) 0.0523(15) Uani 1 1 d . . .
H67A H 0.1123 0.8044 -0.0068 0.063 Uiso 1 1 calc R . .
C68 C 0.0978(2) 0.7641(3) -0.0903(2) 0.0523(15) Uani 1 1 d . . .
C69 C 0.1713(4) 0.8940(5) -0.0777(4) 0.113(3) Uani 1 1 d . . .
H69A H 0.1510 0.9178 -0.0537 0.169 Uiso 1 1 calc R . .
H69B H 0.1868 0.9299 -0.0982 0.169 Uiso 1 1 calc R . .
H69C H 0.1993 0.8654 -0.0532 0.169 Uiso 1 1 calc R . .
C70 C 0.1609(4) 0.7839(6) -0.1823(4) 0.115(3) Uani 1 1 d . . .
H70A H 0.1355 0.7543 -0.2095 0.173 Uiso 1 1 calc R . .
H70B H 0.1886 0.7537 -0.1591 0.173 Uiso 1 1 calc R . .
H70C H 0.1766 0.8186 -0.2037 0.173 Uiso 1 1 calc R . .
C71 C 0.0695(5) 0.8888(5) -0.1770(4) 0.129(4) Uani 1 1 d . . .
H71A H 0.0461 0.8582 -0.2054 0.194 Uiso 1 1 calc R . .
H71B H 0.0838 0.9264 -0.1971 0.194 Uiso 1 1 calc R . .
H71C H 0.0496 0.9102 -0.1516 0.194 Uiso 1 1 calc R . .
C72 C 0.1427(2) 0.8948(3) 0.1909(2) 0.0417(13) Uani 1 1 d . . .
C73 C 0.1769(2) 0.9429(3) 0.2315(2) 0.0475(14) Uani 1 1 d . . .
H73A H 0.2108 0.9543 0.2263 0.057 Uiso 1 1 calc R . .
C74 C 0.1605(2) 0.9726(3) 0.2782(2) 0.0517(15) Uani 1 1 d . . .
H74A H 0.1840 0.9998 0.3068 0.062 Uiso 1 1 calc R . .
C75 C 0.1618(2) 0.8612(3) 0.1439(2) 0.0400(12) Uani 1 1 d . . .
C76 C 0.1380(2) 0.7961(3) 0.1188(2) 0.0438(13) Uani 1 1 d . . .
C77 C 0.1682(3) 0.7483(3) 0.0918(2) 0.0519(15) Uani 1 1 d . . .
H77A H 0.1541 0.7029 0.0791 0.062 Uiso 1 1 calc R . .
C78 C 0.2175(3) 0.7672(3) 0.0840(2) 0.0540(15) Uani 1 1 d . . .
H78A H 0.2386 0.7335 0.0704 0.065 Uiso 1 1 calc R . .
C79 C 0.2351(2) 0.8384(3) 0.0972(2) 0.0486(14) Uani 1 1 d . . .
C80 C 0.2070(2) 0.8876(3) 0.1246(2) 0.0450(13) Uani 1 1 d . . .
C81 C 0.2295(2) 0.9605(3) 0.1244(2) 0.0446(13) Uani 1 1 d . . .
C82 C 0.2736(2) 0.9600(3) 0.1032(3) 0.0541(15) Uani 1 1 d . . .
C83 C 0.2484(2) 1.0835(3) 0.1182(3) 0.0535(15) Uani 1 1 d . . .
C84 C 0.2128(2) 1.0345(3) 0.1320(2) 0.0487(14) Uani 1 1 d . . .
C85 C 0.1688(2) 1.0716(3) 0.1469(3) 0.0546(15) Uani 1 1 d . . .
H85A H 0.1404 1.0473 0.1565 0.066 Uiso 1 1 calc R . .
C86 C 0.1721(3) 1.1460(4) 0.1456(3) 0.0645(17) Uani 1 1 d . . .
C87 C 0.1499(7) 1.3049(8) 0.1542(7) 0.209(6) Uani 1 1 d U . .
H87A H 0.1246 1.3408 0.1603 0.313 Uiso 1 1 calc R . .
H87B H 0.1570 1.3121 0.1163 0.313 Uiso 1 1 calc R . .
H87C H 0.1828 1.3096 0.1843 0.313 Uiso 1 1 calc R . .
C88 C 0.1027(6) 1.1966(8) 0.2243(6) 0.189(6) Uani 1 1 d U . .
H88A H 0.0863 1.1495 0.2224 0.284 Uiso 1 1 calc R . .
H88B H 0.0776 1.2330 0.2298 0.284 Uiso 1 1 calc R . .
H88C H 0.1340 1.1980 0.2568 0.284 Uiso 1 1 calc R . .
C89 C 0.0633(6) 1.2123(9) 0.0974(7) 0.218(7) Uani 1 1 d U . .
H89A H 0.0457 1.1661 0.0963 0.326 Uiso 1 1 calc R . .
H89B H 0.0737 1.2197 0.0612 0.326 Uiso 1 1 calc R . .
H89C H 0.0392 1.2502 0.1024 0.326 Uiso 1 1 calc R . .
C90 C 0.0081(3) 0.7034(3) 0.1752(2) 0.0562(16) Uani 1 1 d . . .
H90A H -0.0134 0.6762 0.1938 0.067 Uiso 1 1 calc R . .
O1W O 0.1512(5) 0.5397(5) 0.0888(5) 0.107(4) Uani 0.50 1 d PU . .
O2W O 0.1904(4) 0.5309(7) 0.2077(6) 0.117(4) Uani 0.50 1 d PU . .
O3W O 0.3640(6) 0.9908(9) 0.9775(6) 0.148(5) Uani 0.50 1 d PU . .
O4W O 0.3068(9) 0.9262(13) 0.8791(11) 0.229(9) Uani 0.50 1 d PU . .
S1 S 0.26891(9) 0.32931(11) 0.03172(10) 0.0908(7) Uani 1 1 d . . .
S2 S 0.19415(8) 0.45180(11) -0.04125(9) 0.0802(6) Uani 1 1 d . . .
S3 S 0.20574(7) 0.61804(10) -0.06598(8) 0.0661(5) Uani 1 1 d . . .
S4 S 0.43511(7) 0.49950(9) 0.29223(6) 0.0568(4) Uani 1 1 d . . .
S5 S 0.56067(7) 0.51630(10) 0.32456(7) 0.0627(4) Uani 1 1 d . . .
S6 S 0.64707(8) 0.57689(13) 0.26176(8) 0.0793(6) Uani 1 1 d . . .
S7 S 0.43128(8) 0.81548(10) -0.16372(7) 0.0707(5) Uani 1 1 d . . .
S8 S 0.49508(9) 0.90375(10) -0.05358(7) 0.0740(6) Uani 1 1 d . . .
S9 S 0.51822(8) 0.89124(9) 0.08273(7) 0.0708(5) Uani 1 1 d . . .
S10 S 0.07757(6) 1.00381(8) 0.33143(6) 0.0523(4) Uani 1 1 d . . .
S11 S -0.04727(7) 0.98124(9) 0.30609(7) 0.0583(4) Uani 1 1 d . . .
S12 S -0.13828(7) 0.91551(12) 0.20268(8) 0.0739(5) Uani 1 1 d . . .
S13 S -0.01476(8) 0.60756(8) 0.08002(7) 0.0622(5) Uani 1 1 d . . .
S14 S 0.00861(8) 0.59189(9) -0.04364(7) 0.0631(5) Uani 1 1 d . . .
S15 S 0.06473(7) 0.68644(9) -0.12342(6) 0.0581(4) Uani 1 1 d . . .
S16 S 0.29091(7) 0.87693(10) 0.07903(7) 0.0609(4) Uani 1 1 d . . .
S17 S 0.29984(7) 1.04491(10) 0.09320(8) 0.0647(5) Uani 1 1 d . . .
S18 S 0.23042(8) 1.17202(10) 0.12519(9) 0.0731(5) Uani 1 1 d . . .
Si1 Si 0.38287(12) 0.29685(14) 0.11837(16) 0.1257(12) Uani 1 1 d . . .
Si2 Si 0.35161(11) 0.68640(14) -0.20879(9) 0.0883(7) Uani 1 1 d . . .
Si3 Si 0.66645(11) 0.6570(2) 0.15160(12) 0.1194(11) Uani 1 1 d . . .
Si4 Si -0.16101(10) 0.83121(17) 0.08102(11) 0.0989(8) Uani 1 1 d U . .
Si5 Si 0.12550(9) 0.83347(12) -0.13250(8) 0.0739(6) Uani 1 1 d . . .
Si6 Si 0.12170(12) 1.21379(14) 0.15766(13) 0.1037(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.815(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 Si1 1.852(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 Si1 1.840(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.367(9) . ?
C4 S1 1.744(7) . ?
C4 Si1 1.857(7) . ?
C5 C6 1.434(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.369(8) . ?
C6 C9 1.447(8) . ?
C7 S1 1.725(7) . ?
C7 S2 1.731(7) . ?
C8 C9 1.375(8) . ?
C8 S3 1.724(7) . ?
C8 S2 1.734(7) . ?
C9 C10 1.447(8) . ?
C10 C11 1.393(7) . ?
C10 C15 1.440(7) . ?
C11 C12 1.395(8) . ?
C11 S3 1.743(6) . ?
C12 C13 1.368(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.421(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.398(7) . ?
C14 C29 1.462(8) . ?
C15 C16 1.447(7) . ?
C16 C21 1.413(7) . ?
C16 C17 1.424(8) . ?
C17 C18 1.354(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.407(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.396(8) . ?
C19 S4 1.749(6) . ?
C20 C21 1.432(7) . ?
C20 C22 1.443(8) . ?
C21 C24 1.456(7) . ?
C22 C23 1.386(7) . ?
C22 C39 1.436(8) . ?
C23 S4 1.728(6) . ?
C23 S5 1.733(6) . ?
C24 C25 1.404(7) . ?
C24 C29 1.413(7) . ?
C25 C26 1.348(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.393(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.398(8) . ?
C27 S9 1.749(6) . ?
C28 C29 1.429(7) . ?
C28 C30 1.457(7) . ?
C30 C31 1.364(8) . ?
C30 C33 1.443(7) . ?
C31 S9 1.722(6) . ?
C31 S8 1.735(6) . ?
C32 C33 1.380(8) . ?
C32 S7 1.705(6) . ?
C32 S8 1.734(6) . ?
C33 C34 1.432(8) . ?
C34 C35 1.364(8) . ?
C34 H34A 0.9300 . ?
C35 S7 1.737(7) . ?
C35 Si2 1.864(6) . ?
C36 Si2 1.859(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 Si2 1.858(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si2 1.786(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C42 1.379(8) . ?
C39 C40 1.416(8) . ?
C40 C41 1.384(9) . ?
C40 H40A 0.9300 . ?
C41 S6 1.738(7) . ?
C41 Si3 1.842(7) . ?
C42 S6 1.728(7) . ?
C42 S5 1.728(6) . ?
C43 Si3 1.761(15) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 Si3 1.70(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 Si3 1.89(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 Si4 1.81(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 Si4 1.674(17) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Si4 1.753(18) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.357(9) . ?
C49 S12 1.743(7) . ?
C49 Si4 1.855(7) . ?
C50 C51 1.425(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.370(8) . ?
C51 C53 1.440(8) . ?
C52 S12 1.719(6) . ?
C52 S11 1.737(6) . ?
C53 C54 1.374(7) . ?
C53 C56 1.429(8) . ?
C54 S10 1.728(6) . ?
C54 S11 1.730(6) . ?
C55 C74 1.398(8) . ?
C55 C56 1.414(7) . ?
C55 S10 1.743(5) . ?
C56 C57 1.438(7) . ?
C57 C72 1.414(8) . ?
C57 C58 1.446(7) . ?
C58 C59 1.404(8) . ?
C58 C60 1.419(7) . ?
C59 C90 1.374(8) . ?
C59 H59A 0.9300 . ?
C60 C61 1.433(7) . ?
C60 C76 1.444(8) . ?
C61 C62 1.390(8) . ?
C61 C63 1.460(7) . ?
C62 C90 1.397(8) . ?
C62 S13 1.764(6) . ?
C63 C64 1.376(8) . ?
C63 C65 1.416(7) . ?
C64 S13 1.718(6) . ?
C64 S14 1.734(6) . ?
C65 C66 1.381(7) . ?
C65 C67 1.440(8) . ?
C66 S15 1.716(6) . ?
C66 S14 1.727(6) . ?
C67 C68 1.377(7) . ?
C67 H67A 0.9300 . ?
C68 S15 1.744(6) . ?
C68 Si5 1.860(6) . ?
C69 Si5 1.877(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 Si5 1.882(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 Si5 1.857(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.430(7) . ?
C72 C75 1.451(7) . ?
C73 C74 1.380(8) . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 C76 1.406(7) . ?
C75 C80 1.431(8) . ?
C76 C77 1.421(8) . ?
C77 C78 1.366(8) . ?
C77 H77A 0.9300 . ?
C78 C79 1.396(8) . ?
C78 H78A 0.9300 . ?
C79 C80 1.408(7) . ?
C79 S16 1.742(6) . ?
C80 C81 1.458(8) . ?
C81 C82 1.343(8) . ?
C81 C84 1.452(8) . ?
C82 S16 1.727(6) . ?
C82 S17 1.739(7) . ?
C83 C84 1.380(8) . ?
C83 S18 1.711(6) . ?
C83 S17 1.724(6) . ?
C84 C85 1.434(8) . ?
C85 C86 1.373(9) . ?
C85 H85A 0.9300 . ?
C86 S18 1.746(7) . ?
C86 Si6 1.868(7) . ?
C87 Si6 1.836(15) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 Si6 1.776(13) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 Si6 1.786(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9300 . ?

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 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 S1 109.6(5) . . ?
C5 C4 Si1 126.6(5) . . ?
S1 C4 Si1 123.8(4) . . ?
C4 C5 C6 114.4(6) . . ?
C4 C5 H5A 122.8 . . ?
C6 C5 H5A 122.8 . . ?
C7 C6 C5 111.7(6) . . ?
C7 C6 C9 110.8(5) . . ?
C5 C6 C9 137.2(6) . . ?
C6 C7 S1 111.7(5) . . ?
C6 C7 S2 114.9(5) . . ?
S1 C7 S2 133.2(4) . . ?
C9 C8 S3 114.8(5) . . ?
C9 C8 S2 114.4(5) . . ?
S3 C8 S2 130.6(4) . . ?
C8 C9 C10 111.2(5) . . ?
C8 C9 C6 110.9(5) . . ?
C10 C9 C6 137.3(5) . . ?
C11 C10 C15 118.8(5) . . ?
C11 C10 C9 110.5(5) . . ?
C15 C10 C9 130.6(5) . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 S3 113.6(4) . . ?
C12 C11 S3 125.6(4) . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 121.4(5) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C29 119.8(5) . . ?
C13 C14 C29 121.2(5) . . ?
C14 C15 C10 117.9(5) . . ?
C14 C15 C16 119.8(5) . . ?
C10 C15 C16 122.2(5) . . ?
C21 C16 C17 118.6(5) . . ?
C21 C16 C15 119.3(5) . . ?
C17 C16 C15 121.6(5) . . ?
C18 C17 C16 122.3(6) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C19 117.7(6) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 S4 113.1(4) . . ?
C18 C19 S4 124.5(4) . . ?
C19 C20 C21 118.2(5) . . ?
C19 C20 C22 111.1(5) . . ?
C21 C20 C22 130.6(5) . . ?
C16 C21 C20 117.4(5) . . ?
C16 C21 C24 119.2(5) . . ?
C20 C21 C24 123.2(5) . . ?
C23 C22 C39 110.3(5) . . ?
C23 C22 C20 111.4(5) . . ?
C39 C22 C20 137.8(5) . . ?
C22 C23 S4 114.1(4) . . ?
C22 C23 S5 115.2(5) . . ?
S4 C23 S5 130.1(3) . . ?
C25 C24 C29 119.1(5) . . ?
C25 C24 C21 120.8(5) . . ?
C29 C24 C21 119.4(5) . . ?
C26 C25 C24 122.9(5) . . ?
C26 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C25 C26 C27 117.3(5) . . ?
C25 C26 H26A 121.3 . . ?
C27 C26 H26A 121.3 . . ?
C26 C27 C28 122.6(5) . . ?
C26 C27 S9 123.5(5) . . ?
C28 C27 S9 113.8(4) . . ?
C27 C28 C29 118.1(5) . . ?
C27 C28 C30 109.9(5) . . ?
C29 C28 C30 131.9(5) . . ?
C24 C29 C28 116.7(5) . . ?
C24 C29 C14 118.9(5) . . ?
C28 C29 C14 124.2(5) . . ?
C31 C30 C33 110.1(5) . . ?
C31 C30 C28 111.3(5) . . ?
C33 C30 C28 138.0(5) . . ?
C30 C31 S9 115.6(4) . . ?
C30 C31 S8 115.9(4) . . ?
S9 C31 S8 128.2(4) . . ?
C33 C32 S7 113.2(4) . . ?
C33 C32 S8 114.5(4) . . ?
S7 C32 S8 132.2(4) . . ?
C32 C33 C34 110.2(5) . . ?
C32 C33 C30 111.2(5) . . ?
C34 C33 C30 138.6(5) . . ?
C35 C34 C33 114.3(5) . . ?
C35 C34 H34A 122.9 . . ?
C33 C34 H34A 122.9 . . ?
C34 C35 S7 110.5(5) . . ?
C34 C35 Si2 127.8(5) . . ?
S7 C35 Si2 121.4(3) . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C40 110.8(6) . . ?
C42 C39 C22 110.9(5) . . ?
C40 C39 C22 138.1(6) . . ?
C41 C40 C39 114.7(6) . . ?
C41 C40 H40A 122.7 . . ?
C39 C40 H40A 122.7 . . ?
C40 C41 S6 110.1(5) . . ?
C40 C41 Si3 128.8(5) . . ?
S6 C41 Si3 121.1(4) . . ?
C39 C42 S6 112.8(5) . . ?
C39 C42 S5 115.3(5) . . ?
S6 C42 S5 131.6(4) . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 S12 109.9(5) . . ?
C50 C49 Si4 126.6(5) . . ?
S12 C49 Si4 123.5(4) . . ?
C49 C50 C51 115.3(6) . . ?
C49 C50 H50A 122.3 . . ?
C51 C50 H50A 122.3 . . ?
C52 C51 C50 110.1(5) . . ?
C52 C51 C53 111.6(5) . . ?
C50 C51 C53 138.0(6) . . ?
C51 C52 S12 113.2(4) . . ?
C51 C52 S11 114.3(5) . . ?
S12 C52 S11 132.3(4) . . ?
C54 C53 C56 112.1(5) . . ?
C54 C53 C51 110.4(5) . . ?
C56 C53 C51 137.2(5) . . ?
C53 C54 S10 114.4(4) . . ?
C53 C54 S11 115.0(4) . . ?
S10 C54 S11 130.3(3) . . ?
C74 C55 C56 122.8(5) . . ?
C74 C55 S10 124.1(4) . . ?
C56 C55 S10 113.0(4) . . ?
C55 C56 C53 110.4(5) . . ?
C55 C56 C57 117.6(5) . . ?
C53 C56 C57 131.8(5) . . ?
C72 C57 C56 117.6(5) . . ?
C72 C57 C58 119.5(5) . . ?
C56 C57 C58 122.6(5) . . ?
C59 C58 C60 118.7(5) . . ?
C59 C58 C57 121.8(5) . . ?
C60 C58 C57 118.9(5) . . ?
C90 C59 C58 122.8(5) . . ?
C90 C59 H59A 118.6 . . ?
C58 C59 H59A 118.6 . . ?
C58 C60 C61 116.9(5) . . ?
C58 C60 C76 119.7(5) . . ?
C61 C60 C76 123.3(5) . . ?
C62 C61 C60 118.5(5) . . ?
C62 C61 C63 110.5(5) . . ?
C60 C61 C63 130.9(5) . . ?
C61 C62 C90 122.9(5) . . ?
C61 C62 S13 113.6(4) . . ?
C90 C62 S13 123.5(5) . . ?
C64 C63 C65 110.4(5) . . ?
C64 C63 C61 110.8(5) . . ?
C65 C63 C61 137.9(5) . . ?
C63 C64 S13 115.6(4) . . ?
C63 C64 S14 114.9(4) . . ?
S13 C64 S14 128.9(4) . . ?
C66 C65 C63 111.9(5) . . ?
C66 C65 C67 110.5(5) . . ?
C63 C65 C67 137.4(5) . . ?
C65 C66 S15 113.0(4) . . ?
C65 C66 S14 114.1(4) . . ?
S15 C66 S14 132.4(3) . . ?
C68 C67 C65 114.2(5) . . ?
C68 C67 H67A 122.9 . . ?
C65 C67 H67A 122.9 . . ?
C67 C68 S15 110.2(5) . . ?
C67 C68 Si5 127.4(5) . . ?
S15 C68 Si5 122.2(3) . . ?
Si5 C69 H69A 109.5 . . ?
Si5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si5 C70 H70A 109.5 . . ?
Si5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si5 C71 H71A 109.5 . . ?
Si5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C57 C72 C73 119.9(5) . . ?
C57 C72 C75 119.6(5) . . ?
C73 C72 C75 120.0(5) . . ?
C74 C73 C72 120.9(5) . . ?
C74 C73 H73A 119.6 . . ?
C72 C73 H73A 119.6 . . ?
C73 C74 C55 118.3(5) . . ?
C73 C74 H74A 120.9 . . ?
C55 C74 H74A 120.9 . . ?
C76 C75 C80 117.4(5) . . ?
C76 C75 C72 119.1(5) . . ?
C80 C75 C72 123.3(5) . . ?
C75 C76 C77 118.9(5) . . ?
C75 C76 C60 119.6(5) . . ?
C77 C76 C60 120.7(5) . . ?
C78 C77 C76 121.9(6) . . ?
C78 C77 H77A 119.1 . . ?
C76 C77 H77A 119.1 . . ?
C77 C78 C79 117.9(5) . . ?
C77 C78 H78A 121.0 . . ?
C79 C78 H78A 121.0 . . ?
C78 C79 C80 122.0(5) . . ?
C78 C79 S16 124.7(5) . . ?
C80 C79 S16 113.2(5) . . ?
C79 C80 C75 118.2(5) . . ?
C79 C80 C81 110.0(5) . . ?
C75 C80 C81 131.7(5) . . ?
C82 C81 C84 110.6(5) . . ?
C82 C81 C80 111.4(5) . . ?
C84 C81 C80 137.1(5) . . ?
C81 C82 S16 115.8(5) . . ?
C81 C82 S17 115.8(5) . . ?
S16 C82 S17 127.6(4) . . ?
C84 C83 S18 112.9(5) . . ?
C84 C83 S17 114.7(5) . . ?
S18 C83 S17 132.2(4) . . ?
C83 C84 C85 110.6(5) . . ?
C83 C84 C81 110.6(5) . . ?
C85 C84 C81 138.7(6) . . ?
C86 C85 C84 114.4(6) . . ?
C86 C85 H85A 122.8 . . ?
C84 C85 H85A 122.8 . . ?
C85 C86 S18 110.0(5) . . ?
C85 C86 Si6 127.8(5) . . ?
S18 C86 Si6 122.1(4) . . ?
Si6 C87 H87A 109.5 . . ?
Si6 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Si6 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si6 C88 H88A 109.5 . . ?
Si6 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si6 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si6 C89 H89A 109.5 . . ?
Si6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
Si6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C59 C90 C62 116.8(6) . . ?
C59 C90 H90A 121.6 . . ?
C62 C90 H90A 121.6 . . ?
C7 S1 C4 92.5(3) . . ?
C7 S2 C8 88.9(3) . . ?
C8 S3 C11 89.3(3) . . ?
C23 S4 C19 89.9(3) . . ?
C42 S5 C23 88.2(3) . . ?
C42 S6 C41 91.6(3) . . ?
C32 S7 C35 91.7(3) . . ?
C31 S8 C32 88.1(3) . . ?
C31 S9 C27 89.0(3) . . ?
C54 S10 C55 89.6(3) . . ?
C54 S11 C52 88.7(3) . . ?
C52 S12 C49 91.4(3) . . ?
C64 S13 C62 89.0(3) . . ?
C66 S14 C64 88.4(3) . . ?
C66 S15 C68 92.0(3) . . ?
C82 S16 C79 89.2(3) . . ?
C83 S17 C82 88.2(3) . . ?
C83 S18 C86 92.0(3) . . ?
C1 Si1 C3 119.8(8) . . ?
C1 Si1 C2 108.7(7) . . ?
C3 Si1 C2 101.2(9) . . ?
C1 Si1 C4 109.0(5) . . ?
C3 Si1 C4 109.1(5) . . ?
C2 Si1 C4 108.5(6) . . ?
C38 Si2 C37 109.5(7) . . ?
C38 Si2 C36 108.9(8) . . ?
C37 Si2 C36 112.4(9) . . ?
C38 Si2 C35 110.9(5) . . ?
C37 Si2 C35 107.4(4) . . ?
C36 Si2 C35 107.6(5) . . ?
C44 Si3 C43 135.8(10) . . ?
C44 Si3 C41 111.7(9) . . ?
C43 Si3 C41 111.6(6) . . ?
C44 Si3 C45 71.3(11) . . ?
C43 Si3 C45 103.9(10) . . ?
C41 Si3 C45 106.4(8) . . ?
C47 Si4 C48 127.8(9) . . ?
C47 Si4 C46 106.1(12) . . ?
C48 Si4 C46 80.0(11) . . ?
C47 Si4 C49 112.3(7) . . ?
C48 Si4 C49 115.2(7) . . ?
C46 Si4 C49 106.5(10) . . ?
C71 Si5 C68 109.3(4) . . ?
C71 Si5 C69 109.0(5) . . ?
C68 Si5 C69 107.4(3) . . ?
C71 Si5 C70 110.0(5) . . ?
C68 Si5 C70 107.7(4) . . ?
C69 Si5 C70 113.3(4) . . ?
C88 Si6 C89 109.5(8) . . ?
C88 Si6 C87 113.5(7) . . ?
C89 Si6 C87 104.0(8) . . ?
C88 Si6 C86 111.4(5) . . ?
C89 Si6 C86 110.3(6) . . ?
C87 Si6 C86 107.9(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
S1 C4 C5 C6 0.6(8) . . . . ?
Si1 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
C4 C5 C6 C9 -174.7(7) . . . . ?
C5 C6 C7 S1 2.7(8) . . . . ?
C9 C6 C7 S1 177.3(5) . . . . ?
C5 C6 C7 S2 -172.7(5) . . . . ?
C9 C6 C7 S2 2.0(8) . . . . ?
S3 C8 C9 C10 2.8(7) . . . . ?
S2 C8 C9 C10 177.5(4) . . . . ?
S3 C8 C9 C6 -169.9(4) . . . . ?
S2 C8 C9 C6 4.8(7) . . . . ?
C7 C6 C9 C8 -4.2(8) . . . . ?
C5 C6 C9 C8 168.4(7) . . . . ?
C7 C6 C9 C10 -174.2(7) . . . . ?
C5 C6 C9 C10 -1.6(13) . . . . ?
C8 C9 C10 C11 -7.1(7) . . . . ?
C6 C9 C10 C11 162.8(7) . . . . ?
C8 C9 C10 C15 175.3(6) . . . . ?
C6 C9 C10 C15 -14.8(11) . . . . ?
C15 C10 C11 C12 7.1(8) . . . . ?
C9 C10 C11 C12 -170.9(5) . . . . ?
C15 C10 C11 S3 -173.6(4) . . . . ?
C9 C10 C11 S3 8.5(6) . . . . ?
C10 C11 C12 C13 6.3(8) . . . . ?
S3 C11 C12 C13 -173.0(4) . . . . ?
C11 C12 C13 C14 -7.4(8) . . . . ?
C12 C13 C14 C15 -5.3(8) . . . . ?
C12 C13 C14 C29 -177.3(5) . . . . ?
C13 C14 C15 C10 18.4(7) . . . . ?
C29 C14 C15 C10 -169.4(5) . . . . ?
C13 C14 C15 C16 -157.7(5) . . . . ?
C29 C14 C15 C16 14.5(7) . . . . ?
C11 C10 C15 C14 -19.4(7) . . . . ?
C9 C10 C15 C14 158.0(6) . . . . ?
C11 C10 C15 C16 156.6(5) . . . . ?
C9 C10 C15 C16 -26.0(9) . . . . ?
C14 C15 C16 C21 -16.3(8) . . . . ?
C10 C15 C16 C21 167.8(5) . . . . ?
C14 C15 C16 C17 155.4(5) . . . . ?
C10 C15 C16 C17 -20.5(8) . . . . ?
C21 C16 C17 C18 -7.8(9) . . . . ?
C15 C16 C17 C18 -179.6(6) . . . . ?
C16 C17 C18 C19 -6.2(9) . . . . ?
C17 C18 C19 C20 7.7(9) . . . . ?
C17 C18 C19 S4 -170.7(5) . . . . ?
C18 C19 C20 C21 4.8(8) . . . . ?
S4 C19 C20 C21 -176.6(4) . . . . ?
C18 C19 C20 C22 -171.9(5) . . . . ?
S4 C19 C20 C22 6.7(6) . . . . ?
C17 C16 C21 C20 20.0(8) . . . . ?
C15 C16 C21 C20 -168.0(5) . . . . ?
C17 C16 C21 C24 -155.1(5) . . . . ?
C15 C16 C21 C24 16.8(8) . . . . ?
C19 C20 C21 C16 -18.5(7) . . . . ?
C22 C20 C21 C16 157.4(6) . . . . ?
C19 C20 C21 C24 156.4(5) . . . . ?
C22 C20 C21 C24 -27.7(9) . . . . ?
C19 C20 C22 C23 -7.0(7) . . . . ?
C21 C20 C22 C23 176.9(5) . . . . ?
C19 C20 C22 C39 163.3(7) . . . . ?
C21 C20 C22 C39 -12.8(11) . . . . ?
C39 C22 C23 S4 -168.7(4) . . . . ?
C20 C22 C23 S4 4.4(6) . . . . ?
C39 C22 C23 S5 3.4(6) . . . . ?
C20 C22 C23 S5 176.5(4) . . . . ?
C16 C21 C24 C25 154.1(5) . . . . ?
C20 C21 C24 C25 -20.7(8) . . . . ?
C16 C21 C24 C29 -16.1(8) . . . . ?
C20 C21 C24 C29 169.0(5) . . . . ?
C29 C24 C25 C26 -5.8(9) . . . . ?
C21 C24 C25 C26 -176.1(6) . . . . ?
C24 C25 C26 C27 -7.6(10) . . . . ?
C25 C26 C27 C28 7.4(10) . . . . ?
C25 C26 C27 S9 -169.6(5) . . . . ?
C26 C27 C28 C29 6.2(9) . . . . ?
S9 C27 C28 C29 -176.5(4) . . . . ?
C26 C27 C28 C30 -170.7(6) . . . . ?
S9 C27 C28 C30 6.6(7) . . . . ?
C25 C24 C29 C28 19.1(8) . . . . ?
C21 C24 C29 C28 -170.5(5) . . . . ?
C25 C24 C29 C14 -156.2(5) . . . . ?
C21 C24 C29 C14 14.2(8) . . . . ?
C27 C28 C29 C24 -19.1(8) . . . . ?
C30 C28 C29 C24 157.0(6) . . . . ?
C27 C28 C29 C14 155.9(5) . . . . ?
C30 C28 C29 C14 -28.0(10) . . . . ?
C15 C14 C29 C24 -13.6(7) . . . . ?
C13 C14 C29 C24 158.4(5) . . . . ?
C15 C14 C29 C28 171.5(5) . . . . ?
C13 C14 C29 C28 -16.6(8) . . . . ?
C27 C28 C30 C31 -5.7(8) . . . . ?
C29 C28 C30 C31 178.0(6) . . . . ?
C27 C28 C30 C33 164.7(7) . . . . ?
C29 C28 C30 C33 -11.6(12) . . . . ?
C33 C30 C31 S9 -170.6(5) . . . . ?
C28 C30 C31 S9 2.5(8) . . . . ?
C33 C30 C31 S8 3.5(7) . . . . ?
C28 C30 C31 S8 176.6(5) . . . . ?
S7 C32 C33 C34 1.5(7) . . . . ?
S8 C32 C33 C34 -176.6(4) . . . . ?
S7 C32 C33 C30 -178.9(4) . . . . ?
S8 C32 C33 C30 3.0(7) . . . . ?
C31 C30 C33 C32 -4.0(8) . . . . ?
C28 C30 C33 C32 -174.5(7) . . . . ?
C31 C30 C33 C34 175.4(7) . . . . ?
C28 C30 C33 C34 4.9(14) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C30 C33 C34 C35 179.1(7) . . . . ?
C33 C34 C35 S7 0.9(7) . . . . ?
C33 C34 C35 Si2 -172.8(5) . . . . ?
C23 C22 C39 C42 -3.2(7) . . . . ?
C20 C22 C39 C42 -173.6(6) . . . . ?
C23 C22 C39 C40 171.1(7) . . . . ?
C20 C22 C39 C40 0.7(13) . . . . ?
C42 C39 C40 C41 0.0(8) . . . . ?
C22 C39 C40 C41 -174.3(7) . . . . ?
C39 C40 C41 S6 -0.5(8) . . . . ?
C39 C40 C41 Si3 -178.3(6) . . . . ?
C40 C39 C42 S6 0.6(7) . . . . ?
C22 C39 C42 S6 176.5(4) . . . . ?
C40 C39 C42 S5 -174.1(5) . . . . ?
C22 C39 C42 S5 1.8(7) . . . . ?
S12 C49 C50 C51 1.9(7) . . . . ?
Si4 C49 C50 C51 -178.1(5) . . . . ?
C49 C50 C51 C52 -2.0(8) . . . . ?
C49 C50 C51 C53 -175.5(7) . . . . ?
C50 C51 C52 S12 1.2(7) . . . . ?
C53 C51 C52 S12 176.5(4) . . . . ?
C50 C51 C52 S11 -173.6(4) . . . . ?
C53 C51 C52 S11 1.7(7) . . . . ?
C52 C51 C53 C54 -3.6(7) . . . . ?
C50 C51 C53 C54 169.8(7) . . . . ?
C52 C51 C53 C56 -175.6(6) . . . . ?
C50 C51 C53 C56 -2.2(12) . . . . ?
C56 C53 C54 S10 4.3(6) . . . . ?
C51 C53 C54 S10 -169.8(4) . . . . ?
C56 C53 C54 S11 178.2(4) . . . . ?
C51 C53 C54 S11 4.1(6) . . . . ?
C74 C55 C56 C53 -169.6(5) . . . . ?
S10 C55 C56 C53 7.4(6) . . . . ?
C74 C55 C56 C57 7.4(8) . . . . ?
S10 C55 C56 C57 -175.7(4) . . . . ?
C54 C53 C56 C55 -7.3(6) . . . . ?
C51 C53 C56 C55 164.5(6) . . . . ?
C54 C53 C56 C57 176.3(5) . . . . ?
C51 C53 C56 C57 -11.9(11) . . . . ?
C55 C56 C57 C72 -18.7(7) . . . . ?
C53 C56 C57 C72 157.5(5) . . . . ?
C55 C56 C57 C58 156.2(5) . . . . ?
C53 C56 C57 C58 -27.7(9) . . . . ?
C72 C57 C58 C59 156.6(5) . . . . ?
C56 C57 C58 C59 -18.2(8) . . . . ?
C72 C57 C58 C60 -14.5(7) . . . . ?
C56 C57 C58 C60 170.7(5) . . . . ?
C60 C58 C59 C90 -7.1(9) . . . . ?
C57 C58 C59 C90 -178.3(5) . . . . ?
C59 C58 C60 C61 19.8(7) . . . . ?
C57 C58 C60 C61 -168.8(5) . . . . ?
C59 C58 C60 C76 -156.4(5) . . . . ?
C57 C58 C60 C76 14.9(7) . . . . ?
C58 C60 C61 C62 -19.0(7) . . . . ?
C76 C60 C61 C62 157.1(5) . . . . ?
C58 C60 C61 C63 158.4(6) . . . . ?
C76 C60 C61 C63 -25.5(9) . . . . ?
C60 C61 C62 C90 5.5(9) . . . . ?
C63 C61 C62 C90 -172.4(6) . . . . ?
C60 C61 C62 S13 -176.3(4) . . . . ?
C63 C61 C62 S13 5.8(6) . . . . ?
C62 C61 C63 C64 -6.1(7) . . . . ?
C60 C61 C63 C64 176.4(6) . . . . ?
C62 C61 C63 C65 162.3(7) . . . . ?
C60 C61 C63 C65 -15.2(12) . . . . ?
C65 C63 C64 S13 -167.9(4) . . . . ?
C61 C63 C64 S13 3.9(7) . . . . ?
C65 C63 C64 S14 4.6(7) . . . . ?
C61 C63 C64 S14 176.3(4) . . . . ?
C64 C63 C65 C66 -4.7(7) . . . . ?
C61 C63 C65 C66 -173.2(7) . . . . ?
C64 C63 C65 C67 169.9(7) . . . . ?
C61 C63 C65 C67 1.5(13) . . . . ?
C63 C65 C66 S15 176.4(4) . . . . ?
C67 C65 C66 S15 0.3(7) . . . . ?
C63 C65 C66 S14 3.0(7) . . . . ?
C67 C65 C66 S14 -173.1(4) . . . . ?
C66 C65 C67 C68 0.2(7) . . . . ?
C63 C65 C67 C68 -174.5(7) . . . . ?
C65 C67 C68 S15 -0.5(7) . . . . ?
C65 C67 C68 Si5 175.3(4) . . . . ?
C56 C57 C72 C73 17.8(7) . . . . ?
C58 C57 C72 C73 -157.2(5) . . . . ?
C56 C57 C72 C75 -170.5(5) . . . . ?
C58 C57 C72 C75 14.5(7) . . . . ?
C57 C72 C73 C74 -5.1(8) . . . . ?
C75 C72 C73 C74 -176.8(5) . . . . ?
C72 C73 C74 C55 -6.7(9) . . . . ?
C56 C55 C74 C73 5.4(9) . . . . ?
S10 C55 C74 C73 -171.2(4) . . . . ?
C57 C72 C75 C76 -15.1(7) . . . . ?
C73 C72 C75 C76 156.6(5) . . . . ?
C57 C72 C75 C80 170.0(5) . . . . ?
C73 C72 C75 C80 -18.3(8) . . . . ?
C80 C75 C76 C77 20.5(7) . . . . ?
C72 C75 C76 C77 -154.7(5) . . . . ?
C80 C75 C76 C60 -169.3(5) . . . . ?
C72 C75 C76 C60 15.5(7) . . . . ?
C58 C60 C76 C75 -15.7(7) . . . . ?
C61 C60 C76 C75 168.3(5) . . . . ?
C58 C60 C76 C77 154.3(5) . . . . ?
C61 C60 C76 C77 -21.7(8) . . . . ?
C75 C76 C77 C78 -7.2(8) . . . . ?
C60 C76 C77 C78 -177.2(5) . . . . ?
C76 C77 C78 C79 -7.2(8) . . . . ?
C77 C78 C79 C80 8.0(8) . . . . ?
C77 C78 C79 S16 -168.9(4) . . . . ?
C78 C79 C80 C75 5.6(8) . . . . ?
S16 C79 C80 C75 -177.2(4) . . . . ?
C78 C79 C80 C81 -171.0(5) . . . . ?
S16 C79 C80 C81 6.2(6) . . . . ?
C76 C75 C80 C79 -19.6(7) . . . . ?
C72 C75 C80 C79 155.3(5) . . . . ?
C76 C75 C80 C81 156.0(5) . . . . ?
C72 C75 C80 C81 -29.0(9) . . . . ?
C79 C80 C81 C82 -5.7(6) . . . . ?
C75 C80 C81 C82 178.4(5) . . . . ?
C79 C80 C81 C84 162.2(6) . . . . ?
C75 C80 C81 C84 -13.7(10) . . . . ?
C84 C81 C82 S16 -168.4(4) . . . . ?
C80 C81 C82 S16 2.7(6) . . . . ?
C84 C81 C82 S17 2.1(6) . . . . ?
C80 C81 C82 S17 173.3(4) . . . . ?
S18 C83 C84 C85 1.9(6) . . . . ?
S17 C83 C84 C85 -174.5(4) . . . . ?
S18 C83 C84 C81 179.1(4) . . . . ?
S17 C83 C84 C81 2.6(6) . . . . ?
C82 C81 C84 C83 -2.9(7) . . . . ?
C80 C81 C84 C83 -170.8(6) . . . . ?
C82 C81 C84 C85 173.0(7) . . . . ?
C80 C81 C84 C85 5.1(12) . . . . ?
C83 C84 C85 C86 -1.6(7) . . . . ?
C81 C84 C85 C86 -177.5(6) . . . . ?
C84 C85 C86 S18 0.5(7) . . . . ?
C84 C85 C86 Si6 176.1(5) . . . . ?
C58 C59 C90 C62 -6.6(9) . . . . ?
C61 C62 C90 C59 7.5(9) . . . . ?
S13 C62 C90 C59 -170.6(5) . . . . ?
C6 C7 S1 C4 -2.0(6) . . . . ?
S2 C7 S1 C4 172.2(6) . . . . ?
C5 C4 S1 C7 0.7(6) . . . . ?
Si1 C4 S1 C7 179.0(5) . . . . ?
C6 C7 S2 C8 0.6(6) . . . . ?
S1 C7 S2 C8 -173.5(6) . . . . ?
C9 C8 S2 C7 -3.1(6) . . . . ?
S3 C8 S2 C7 170.5(6) . . . . ?
C9 C8 S3 C11 1.6(5) . . . . ?
S2 C8 S3 C11 -172.0(5) . . . . ?
C10 C11 S3 C8 -5.9(5) . . . . ?
C12 C11 S3 C8 173.4(6) . . . . ?
C22 C23 S4 C19 -0.5(5) . . . . ?
S5 C23 S4 C19 -171.2(5) . . . . ?
C20 C19 S4 C23 -3.7(5) . . . . ?
C18 C19 S4 C23 174.9(6) . . . . ?
C39 C42 S5 C23 0.1(5) . . . . ?
S6 C42 S5 C23 -173.4(5) . . . . ?
C22 C23 S5 C42 -2.1(5) . . . . ?
S4 C23 S5 C42 168.5(5) . . . . ?
C39 C42 S6 C41 -0.7(6) . . . . ?
S5 C42 S6 C41 172.9(5) . . . . ?
C40 C41 S6 C42 0.7(6) . . . . ?
Si3 C41 S6 C42 178.7(5) . . . . ?
C33 C32 S7 C35 -0.9(6) . . . . ?
S8 C32 S7 C35 176.8(6) . . . . ?
C34 C35 S7 C32 0.0(5) . . . . ?
Si2 C35 S7 C32 174.1(4) . . . . ?
C30 C31 S8 C32 -1.6(6) . . . . ?
S9 C31 S8 C32 171.6(5) . . . . ?
C33 C32 S8 C31 -0.9(6) . . . . ?
S7 C32 S8 C31 -178.5(6) . . . . ?
C30 C31 S9 C27 1.0(6) . . . . ?
S8 C31 S9 C27 -172.3(5) . . . . ?
C26 C27 S9 C31 172.8(6) . . . . ?
C28 C27 S9 C31 -4.4(5) . . . . ?
C53 C54 S10 C55 0.0(5) . . . . ?
S11 C54 S10 C55 -172.8(4) . . . . ?
C74 C55 S10 C54 172.6(5) . . . . ?
C56 C55 S10 C54 -4.3(4) . . . . ?
C53 C54 S11 C52 -2.7(5) . . . . ?
S10 C54 S11 C52 170.1(5) . . . . ?
C51 C52 S11 C54 0.4(5) . . . . ?
S12 C52 S11 C54 -173.1(5) . . . . ?
C51 C52 S12 C49 -0.2(5) . . . . ?
S11 C52 S12 C49 173.4(5) . . . . ?
C50 C49 S12 C52 -1.0(5) . . . . ?
Si4 C49 S12 C52 179.0(5) . . . . ?
C63 C64 S13 C62 -0.5(5) . . . . ?
S14 C64 S13 C62 -171.7(5) . . . . ?
C61 C62 S13 C64 -3.2(5) . . . . ?
C90 C62 S13 C64 175.0(6) . . . . ?
C65 C66 S14 C64 -0.4(5) . . . . ?
S15 C66 S14 C64 -172.2(5) . . . . ?
C63 C64 S14 C66 -2.5(5) . . . . ?
S13 C64 S14 C66 168.8(5) . . . . ?
C65 C66 S15 C68 -0.5(5) . . . . ?
S14 C66 S15 C68 171.3(5) . . . . ?
C67 C68 S15 C66 0.6(5) . . . . ?
Si5 C68 S15 C66 -175.5(4) . . . . ?
C81 C82 S16 C79 0.7(5) . . . . ?
S17 C82 S16 C79 -168.5(4) . . . . ?
C78 C79 S16 C82 173.0(5) . . . . ?
C80 C79 S16 C82 -4.1(4) . . . . ?
C84 C83 S17 C82 -1.3(5) . . . . ?
S18 C83 S17 C82 -176.8(5) . . . . ?
C81 C82 S17 C83 -0.5(5) . . . . ?
S16 C82 S17 C83 168.7(4) . . . . ?
C84 C83 S18 C86 -1.5(5) . . . . ?
S17 C83 S18 C86 174.1(5) . . . . ?
C85 C86 S18 C83 0.5(5) . . . . ?
Si6 C86 S18 C83 -175.4(4) . . . . ?
C5 C4 Si1 C1 -154.2(8) . . . . ?
S1 C4 Si1 C1 27.8(8) . . . . ?
C5 C4 Si1 C3 -21.8(12) . . . . ?
S1 C4 Si1 C3 160.2(9) . . . . ?
C5 C4 Si1 C2 87.6(9) . . . . ?
S1 C4 Si1 C2 -90.3(8) . . . . ?
C34 C35 Si2 C38 -118.2(8) . . . . ?
S7 C35 Si2 C38 68.7(7) . . . . ?
C34 C35 Si2 C37 1.5(9) . . . . ?
S7 C35 Si2 C37 -171.6(6) . . . . ?
C34 C35 Si2 C36 122.8(10) . . . . ?
S7 C35 Si2 C36 -50.3(9) . . . . ?
C40 C41 Si3 C44 175.0(13) . . . . ?
S6 C41 Si3 C44 -2.6(12) . . . . ?
C40 C41 Si3 C43 3.7(11) . . . . ?
S6 C41 Si3 C43 -174.0(7) . . . . ?
C40 C41 Si3 C45 -109.1(11) . . . . ?
S6 C41 Si3 C45 73.3(10) . . . . ?
C50 C49 Si4 C47 28.9(11) . . . . ?
S12 C49 Si4 C47 -151.1(9) . . . . ?
C50 C49 Si4 C48 -173.3(9) . . . . ?
S12 C49 Si4 C48 6.7(10) . . . . ?
C50 C49 Si4 C46 -86.8(13) . . . . ?
S12 C49 Si4 C46 93.2(12) . . . . ?
C67 C68 Si5 C71 -100.0(7) . . . . ?
S15 C68 Si5 C71 75.4(5) . . . . ?
C67 C68 Si5 C69 18.1(7) . . . . ?
S15 C68 Si5 C69 -166.5(5) . . . . ?
C67 C68 Si5 C70 140.5(6) . . . . ?
S15 C68 Si5 C70 -44.1(5) . . . . ?
C85 C86 Si6 C88 52.0(9) . . . . ?
S18 C86 Si6 C88 -132.8(7) . . . . ?
C85 C86 Si6 C89 -69.7(9) . . . . ?
S18 C86 Si6 C89 105.4(7) . . . . ?
C85 C86 Si6 C87 177.2(8) . . . . ?
S18 C86 Si6 C87 -7.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2156450'
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   25.663(3)
_cell_length_b                   18.4115(18)
_cell_length_c                   23.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.518(6)
_cell_angle_gamma                90
_cell_volume                     10803.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.56101 0.51255 0.83134
Se2 Se 0.49801 0.91353 0.44995
Se3 Se 0.188 0.44828 0.4536
S1 S 0.64573 0.5811 0.76238
S2 S 0.43037 0.49659 0.78998
S3 S 0.51755 0.89098 0.58966
S4 S 0.43152 0.81561 0.33906
S5 S 0.27054 0.32783 0.53158
S6 S 0.2062 0.62057 0.43259
Si1 Si 0.6612 0.6606 0.6499
Si2 Si 0.3555 0.6809 0.29773
Si3 Si 0.38464 0.2995 0.6164
C1 C 0.6169 0.6229 0.6952
C2 C 0.5623 0.6222 0.6831
H2 H 0.54033 0.640754 0.648706
C3 C 0.5838 0.5652 0.7733
C4 C 0.5421 0.5903 0.7282
C5 C 0.4912 0.5299 0.7853
C6 C 0.4888 0.5743 0.7363
C7 C 0.399 0.5399 0.7242
C8 C 0.4347 0.5834 0.7019
C9 C 0.4117 0.6253 0.6506
C10 C 0.3611 0.6046 0.6162
C11 C 0.3281 0.5609 0.6418
H11 H 0.293164 0.551296 0.620169
C12 C 0.344 0.5328 0.6947
H12 H 0.319974 0.509078 0.712026
C13 C 0.4373 0.6896 0.636
C14 C 0.4179 0.7226 0.5808
C15 C 0.4745 0.7286 0.6803
H15 H 0.485211 0.708147 0.717389
C16 C 0.4955 0.7946 0.6711
H16 H 0.515093 0.822753 0.70181
C17 C 0.4857 0.8175 0.6118
C18 C 0.4496 0.7819 0.5653
C19 C 0.4869 0.8708 0.5179
C20 C 0.4524 0.8112 0.5087
C21 C 0.4519 0.8384 0.4121
C22 C 0.4357 0.7914 0.4491
C23 C 0.3995 0.7388 0.3558
C24 C 0.4055 0.7317 0.4149
H24 H 0.391758 0.692819 0.431713
C25 C 0.3663 0.6996 0.5438
C26 C 0.3421 0.6369 0.5576
C27 C 0.3362 0.7459 0.4989
H27 H 0.350529 0.79039 0.491831
C28 C 0.2859 0.7254 0.4657
H28 H 0.265834 0.756905 0.437866
C29 C 0.2659 0.658 0.4741
C30 C 0.2955 0.6092 0.5168
C31 C 0.2222 0.5395 0.4676
C32 C 0.2704 0.5384 0.5107
C33 C 0.2501 0.4132 0.5089
C34 C 0.2877 0.4654 0.5305
C35 C 0.3329 0.3615 0.571
C36 C 0.3348 0.4341 0.5648
H36 H 0.365176 0.461403 0.581915
C72 C 0.7078 0.6024 0.6463
H72A H 0.737975 0.608585 0.679378
H72B H 0.719042 0.610233 0.610919
H72C H 0.69386 0.554028 0.6463
C73 C 0.692 0.7388 0.6859
H73A H 0.666508 0.778021 0.679193
H73B H 0.722252 0.751726 0.670981
H73C H 0.703916 0.729383 0.727061
C74 C 0.6235 0.7247 0.5922
H74A H 0.616696 0.701528 0.554641
H74B H 0.644675 0.767651 0.591969
H74C H 0.589986 0.737637 0.600506
C75 C 0.3893 0.6378 0.2541
H75A H 0.390648 0.668552 0.221704
H75B H 0.371009 0.593413 0.239764
H75C H 0.425212 0.62698 0.276213
C76 C 0.301 0.746 0.2515
H76A H 0.294352 0.732204 0.211025
H76B H 0.314274 0.794638 0.256423
H76C H 0.26883 0.741605 0.264331
C77 C 0.3236 0.6129 0.3327
H77A H 0.34936 0.593668 0.366027
H77B H 0.310214 0.574435 0.305512
H77C H 0.294261 0.634477 0.345134
C78 C 0.3805 0.2097 0.5846
H78A H 0.368516 0.1758 0.609533
H78B H 0.415346 0.195358 0.580495
H78C H 0.355435 0.210141 0.546814
C79 C 0.4499 0.3409 0.6361
H79A H 0.466599 0.336755 0.604127
H79B H 0.471815 0.316759 0.669832
H79C H 0.446405 0.391234 0.645003
C80 C 0.3715 0.29 0.689
H80A H 0.399044 0.314823 0.717468
H80B H 0.371529 0.239496 0.699023
H80C H 0.337075 0.310814 0.688467

#END
####################################################################### 
# 
# 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_201806298
_database_code_depnum_ccdc_archive 'CCDC 2156452'
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   15.25931(17)
_cell_length_b                   19.9001(3)
_cell_length_c                   16.53532(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.0760(10)
_cell_angle_gamma                90
_cell_volume                     5001.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5840(3) 0.8454(3) 0.7636(3)
C2 C 0.5679(3) 0.7895(3) 0.7112(3)
C3 C 0.6383(3) 0.7458(3) 0.6998(3)
H3 H 0.6271 0.7065 0.6703
C4 C 0.7228(4) 0.7595(3) 0.7308(4)
H4 H 0.7675 0.7282 0.7272
C5 C 0.7396(3) 0.8210(3) 0.7676(4)
C6 C 0.6724(4) 0.8671(3) 0.7818(3)
C7 C 0.7068(3) 0.9305(3) 0.8145(3)
C8 C 0.7973(4) 0.9295(3) 0.8340(3)
C9 C 0.7297(4) 1.0409(3) 0.8649(3)
C10 C 0.6705(4) 0.9972(3) 0.8269(3)
C11 C 0.5871(4) 1.0266(3) 0.8049(4)
H11 H 0.5420 1.0019 0.7774
C12 C 0.5752(4) 1.0918(3) 0.8253(4)
C13 C 0.4777(3) 0.7739(3) 0.6800(3)
C14 C 0.4077(3) 0.8063(3) 0.7140(3)
C15 C 0.3236(3) 0.7747(3) 0.7076(3)
H15 H 0.2776 0.7950 0.7318
C16 C 0.3087(4) 0.7162(3) 0.6671(3)
H16 H 0.2559 0.6932 0.6692
C17 C 0.3743(4) 0.6913(3) 0.6221(3)
C18 C 0.4568(3) 0.7213(3) 0.6206(3)
C19 C 0.5086(3) 0.6926(3) 0.5593(3)
C20 C 0.4724(3) 0.6355(3) 0.5244(3)
C21 C 0.6078(3) 0.6727(3) 0.4589(3)
C22 C 0.5841(3) 0.7158(3) 0.5189(3)
C23 C 0.6363(3) 0.7753(3) 0.5245(3)
H23 H 0.6251 0.8097 0.5602
C24 C 0.7039(4) 0.7797(3) 0.4751(4)
C25 C 0.4238(3) 0.8632(3) 0.7690(3)
C26 C 0.5106(3) 0.8735(3) 0.8022(3)
C27 C 0.5244(4) 0.9036(3) 0.8806(3)
H27 H 0.5812 0.9066 0.9058
C28 C 0.4559(4) 0.9279(3) 0.9194(3)
H28 H 0.4641 0.9416 0.9733
C29 C 0.3744(4) 0.9318(3) 0.8767(3)
C30 C 0.3555(3) 0.9035(3) 0.7991(3)
C31 C 0.2689(3) 0.9226(3) 0.7615(3)
C32 C 0.2210(4) 0.9585(3) 0.8126(3)
C33 C 0.1416(4) 0.9452(3) 0.6723(4)
C34 C 0.2249(4) 0.9166(3) 0.6796(3)
C35 C 0.2492(4) 0.8906(3) 0.6043(4)
H35 H 0.3040 0.8713 0.5998
C36 C 0.1876(5) 0.8955(4) 0.5389(4)
C37 C 0.373(4) 1.096(5) 0.771(5)
H37A H 0.3677 1.1050 0.7135
H37B H 0.3163 1.0998 0.7912
H37C H 0.3948 1.0509 0.7799
C38 C 0.498(4) 1.2323(17) 0.849(4)
H38A H 0.5528 1.2485 0.8320
H38B H 0.5009 1.2303 0.9067
H38C H 0.4514 1.2622 0.8288
C39 C 0.509(5) 1.191(3) 0.701(4)
H39A H 0.5498 1.1615 0.6779
H39B H 0.5345 1.2356 0.7057
H39C H 0.4554 1.1930 0.6663
C40 C 0.731(2) 0.9298(16) 0.468(2)
H40A H 0.7260 0.9434 0.4119
H40B H 0.7631 0.9632 0.5001
H40C H 0.6733 0.9249 0.4859
C41 C 0.813(2) 0.8766(18) 0.384(2)
H41A H 0.8025 0.8428 0.3429
H41B H 0.8732 0.8915 0.3853
H41C H 0.7744 0.9139 0.3721
C42 C 0.850(2) 0.8519(19) 0.582(2)
H42A H 0.8083 0.8478 0.6215
H42B H 0.8780 0.8952 0.5869
H42C H 0.8943 0.8175 0.5910
C43 C 0.298(2) 0.8716(18) 0.4036(16)
H43A H 0.3336 0.8952 0.4453
H43B H 0.2938 0.8976 0.3546
H43C H 0.3248 0.8290 0.3939
C44 C 0.111(2) 0.9125(14) 0.3608(13)
H44A H 0.0516 0.9066 0.3754
H44B H 0.1141 0.8977 0.3059
H44C H 0.1264 0.9591 0.3652
C45 C 0.102(2) 0.7985(14) 0.4175(17)
H45A H 0.1185 0.7567 0.4437
H45B H 0.0901 0.7911 0.3602
H45C H 0.0508 0.8161 0.4393
Se1 Se 0.85316(4) 0.85092(4) 0.80603(5)
Se2 Se 0.84505(4) 1.00885(4) 0.87954(4)
Se3 Se 0.68027(5) 1.12477(3) 0.88214(4)
Se4 Se 0.36082(4) 0.61419(3) 0.55464(4)
Se5 Se 0.53349(4) 0.59817(3) 0.44220(3)
Se6 Se 0.70367(4) 0.70287(4) 0.40793(4)
Se7 Se 0.08542(5) 0.93828(5) 0.56924(5)
Se8 Se 0.11068(4) 0.98855(4) 0.76653(4)
Se9 Se 0.27762(4) 0.97801(3) 0.91404(4)
Si1 Si 0.47506(15) 1.14489(11) 0.80485(14)
Si2 Si 0.79412(14) 0.84262(12) 0.47911(14)
Si3 Si 0.19288(17) 0.85864(13) 0.43501(12)
C46 C 0.5065(15) 0.9163(10) 0.4725(11)
H46A H 0.5641 0.8984 0.4643
H46B H 0.4608 0.8837 0.4571
Cl1 Cl 0.4991(10) 0.9529(7) 0.5752(7)
Cl2 Cl 0.487(2) 0.9934(12) 0.4302(15)
C46 C 0.4935 1.0837 0.5275
H46A H 0.4359 1.1016 0.5357
H46B H 0.5392 1.1163 0.5429
Cl1 Cl 0.5009 1.0471 0.4248
Cl2 Cl 0.513 1.0066 0.5698
C1 C 0.416 1.1546 0.2364
C2 C 0.4321 1.2105 0.2888
C3 C 0.3617 1.2542 0.3002
H3 H 0.3729 1.2935 0.3297
C4 C 0.2772 1.2405 0.2692
H4 H 0.2325 1.2718 0.2728
C5 C 0.2604 1.179 0.2324
C6 C 0.3276 1.1329 0.2182
C7 C 0.2932 1.0695 0.1855
C8 C 0.2027 1.0705 0.166
C9 C 0.2703 0.9591 0.1351
C10 C 0.3295 1.0028 0.1731
C11 C 0.4129 0.9734 0.1951
H11 H 0.458 0.9981 0.2226
C12 C 0.4248 0.9082 0.1747
C13 C 0.5223 1.2261 0.32
C14 C 0.5923 1.1937 0.286
C15 C 0.6764 1.2253 0.2924
H15 H 0.7224 1.205 0.2682
C16 C 0.6913 1.2838 0.3329
H16 H 0.7441 1.3068 0.3308
C17 C 0.6257 1.3087 0.3779
C18 C 0.5432 1.2787 0.3794
C19 C 0.4914 1.3074 0.4407
C20 C 0.5276 1.3645 0.4756
C21 C 0.3922 1.3273 0.5411
C22 C 0.4159 1.2842 0.4811
C23 C 0.3637 1.2247 0.4755
H23 H 0.3749 1.1903 0.4398
C24 C 0.2961 1.2203 0.5249
C25 C 0.5762 1.1368 0.231
C26 C 0.4894 1.1265 0.1978
C27 C 0.4756 1.0964 0.1194
H27 H 0.4188 1.0934 0.0942
C28 C 0.5441 1.0721 0.0806
H28 H 0.5359 1.0584 0.0267
C29 C 0.6256 1.0682 0.1233
C30 C 0.6445 1.0965 0.2009
C31 C 0.7311 1.0774 0.2385
C32 C 0.779 1.0415 0.1874
C33 C 0.8584 1.0548 0.3277
C34 C 0.7751 1.0834 0.3204
C35 C 0.7508 1.1094 0.3957
H35 H 0.696 1.1287 0.4002
C36 C 0.8124 1.1045 0.4611
C37 C 0.627 0.904 0.229
H37A H 0.6323 0.895 0.2865
H37B H 0.6837 0.9002 0.2088
H37C H 0.6052 0.9491 0.2201
C38 C 0.502 0.7677 0.151
H38A H 0.4472 0.7515 0.168
H38B H 0.4991 0.7697 0.0933
H38C H 0.5486 0.7378 0.1712
C39 C 0.491 0.809 0.299
H39A H 0.4502 0.8385 0.3221
H39B H 0.4655 0.7644 0.2943
H39C H 0.5446 0.807 0.3337
C40 C 0.269 1.0702 0.532
H40A H 0.274 1.0566 0.5881
H40B H 0.2369 1.0368 0.4999
H40C H 0.3267 1.0751 0.5141
C41 C 0.187 1.1234 0.616
H41A H 0.1975 1.1572 0.6571
H41B H 0.1268 1.1085 0.6147
H41C H 0.2256 1.0861 0.6279
C42 C 0.15 1.1481 0.418
H42A H 0.1917 1.1522 0.3785
H42B H 0.122 1.1048 0.4131
H42C H 0.1057 1.1825 0.409
C43 C 0.702 1.1284 0.5964
H43A H 0.6664 1.1048 0.5547
H43B H 0.7062 1.1024 0.6454
H43C H 0.6752 1.171 0.6061
C44 C 0.889 1.0875 0.6392
H44A H 0.9484 1.0934 0.6246
H44B H 0.8859 1.1023 0.6941
H44C H 0.8736 1.0409 0.6348
C45 C 0.898 1.2015 0.5825
H45A H 0.8815 1.2433 0.5563
H45B H 0.9099 1.2089 0.6398
H45C H 0.9492 1.1839 0.5607
Se1 Se 0.14684 1.14908 0.19397
Se2 Se 0.15495 0.99115 0.12046
Se3 Se 0.31973 0.87523 0.11786
Se4 Se 0.63918 1.38581 0.44536
Se5 Se 0.46651 1.40183 0.5578
Se6 Se 0.29633 1.29713 0.59207
Se7 Se 0.91458 1.06172 0.43076
Se8 Se 0.88932 1.01145 0.23347
Se9 Se 0.72238 1.02199 0.08596
Si1 Si 0.52494 0.85511 0.19515
Si2 Si 0.20588 1.15738 0.52089
Si3 Si 0.80712 1.14136 0.56499

#END
####################################################################### 
# 
# 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_201711224
_database_code_depnum_ccdc_archive 'CCDC 2156451'
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2017-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 S3 Se6 Si3'
_chemical_formula_sum            'C45 H36 B0.12 F0.12 S3 Se6 Si3'
_chemical_formula_weight         1234.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H36S3Se6Si3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.30032(10)
_cell_length_b                   21.30032(10)
_cell_length_c                   21.30032(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9664.03(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2490
_cell_measurement_theta_min      4.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.529
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4814
_exptl_crystal_size_max          0.1611
_exptl_crystal_size_mid          0.1222
_exptl_crystal_size_min          0.0669
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.911
_diffrn_reflns_theta_max         66.911
_diffrn_reflns_theta_min         3.594
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   -5.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -63.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00  -35.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   65.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  150.0000 156

#__ type_ start__ end____ width___ exp.time_
  5 omega   58.00   91.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   60.00  104.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   67.00   93.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  153.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  104.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  108.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   71.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 12 omega   53.00   91.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   69.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   87.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   82.50   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0245311000
_diffrn_orient_matrix_UB_12      -0.0449016000
_diffrn_orient_matrix_UB_13      -0.0511239000
_diffrn_orient_matrix_UB_21      0.0331541000
_diffrn_orient_matrix_UB_22      0.0553195000
_diffrn_orient_matrix_UB_23      -0.0327090000
_diffrn_orient_matrix_UB_31      0.0594216000
_diffrn_orient_matrix_UB_32      -0.0123429000
_diffrn_orient_matrix_UB_33      0.0393555000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2436
_reflns_number_total             2879
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.450
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.487
_refine_ls_shift/su_max          0.337
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C3(H3)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Se1 Se 0.39971(3) 0.34398(3) 0.01449(4) 0.0554(3) Uani 1 1 d . . . . .
Se2 Se 0.65972(3) 0.26521(4) -0.08048(4) 0.0582(3) Uani 1 1 d . . . . .
S1 S 0.54963(8) 0.35016(7) -0.01361(8) 0.0521(4) Uani 1 1 d . . . . .
Si1 Si 0.66955(10) 0.13186(10) -0.16006(11) 0.0640(5) Uani 1 1 d . . . . .
C5 C 0.3648(3) 0.2731(3) -0.0271(3) 0.0445(13) Uani 1 1 d . . . . .
C10 C 0.5344(3) 0.2470(3) -0.0788(3) 0.0426(12) Uani 1 1 d . . . . .
C6 C 0.4082(3) 0.2427(3) -0.0670(3) 0.0413(12) Uani 1 1 d . . . . .
C1 C 0.3851(3) 0.1916(2) -0.1048(3) 0.0386(11) Uani 1 1 d . . . . .
C4 C 0.3045(3) 0.2522(3) -0.0189(3) 0.0474(13) Uani 1 1 d . . . . .
H4 H 0.2757 0.2758 0.0040 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4749(3) 0.3204(3) -0.0242(3) 0.0457(13) Uani 1 1 d . . . . .
C9 C 0.5786(3) 0.2892(3) -0.0582(3) 0.0456(12) Uani 1 1 d . . . . .
C11 C 0.5601(3) 0.1926(3) -0.1083(3) 0.0471(13) Uani 1 1 d . . . . .
H11 H 0.5350 0.1599 -0.1223 0.057 Uiso 1 1 calc R . . . .
C7 C 0.4714(3) 0.2672(2) -0.0609(3) 0.0409(12) Uani 1 1 d . . . . .
C12 C 0.6233(3) 0.1916(3) -0.1147(3) 0.0542(15) Uani 1 1 d . . . . .
C15 C 0.7433(4) 0.1159(5) -0.1169(4) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.7683 0.1534 -0.1155 0.123 Uiso 1 1 calc GR . . . .
H15B H 0.7663 0.0833 -0.1380 0.123 Uiso 1 1 calc GR . . . .
H15C H 0.7336 0.1027 -0.0750 0.123 Uiso 1 1 calc GR . . . .
C13 C 0.6839(6) 0.1665(5) -0.2390(5) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.6448 0.1800 -0.2569 0.146 Uiso 1 1 calc GR . . . .
H13B H 0.7028 0.1356 -0.2658 0.146 Uiso 1 1 calc GR . . . .
H13C H 0.7116 0.2019 -0.2351 0.146 Uiso 1 1 calc GR . . . .
C3 C 0.2872(3) 0.1957(3) -0.0454(3) 0.0453(13) Uani 1 1 d . . . . .
H3 H 0.2478 0.1790 -0.0367 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6218(5) 0.0607(5) -0.1709(6) 0.116(4) Uani 1 1 d . . . . .
H14A H 0.6251 0.0347 -0.1342 0.174 Uiso 1 1 calc GR . . . .
H14B H 0.6368 0.0379 -0.2068 0.174 Uiso 1 1 calc GR . . . .
H14C H 0.5788 0.0723 -0.1773 0.174 Uiso 1 1 calc GR . . . .
C2 C 0.3282(3) 0.1628(2) -0.0854(3) 0.0390(11) 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
Se1 C5 1.902(6) . ?
Se1 C8 1.870(6) . ?
Se2 C9 1.863(6) . ?
Se2 C12 1.896(7) . ?
S1 C8 1.727(6) . ?
S1 C9 1.723(6) . ?
Si1 C12 1.878(7) . ?
Si1 C15 1.851(8) . ?
Si1 C13 1.862(10) . ?
Si1 C14 1.840(10) . ?
C5 C6 1.414(8) . ?
C5 C4 1.371(8) . ?
C10 C9 1.374(8) . ?
C10 C11 1.427(8) . ?
C10 C7 1.459(8) . ?
C6 C1 1.441(7) . ?
C6 C7 1.449(8) . ?
C1 C2 1.449(7) 5 ?
C1 C2 1.420(8) . ?
C4 C3 1.380(8) . ?
C8 C7 1.379(8) . ?
C11 C12 1.351(9) . ?
C3 C2 1.407(8) . ?
C2 C1 1.449(7) 4_554 ?

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
C8 Se1 C5 85.2(3) . . ?
C9 Se2 C12 86.8(3) . . ?
C9 S1 C8 89.0(3) . . ?
C15 Si1 C12 108.3(4) . . ?
C15 Si1 C13 112.4(5) . . ?
C13 Si1 C12 106.4(4) . . ?
C14 Si1 C12 109.4(4) . . ?
C14 Si1 C15 112.3(5) . . ?
C14 Si1 C13 107.7(6) . . ?
C6 C5 Se1 112.8(4) . . ?
C4 C5 Se1 124.4(4) . . ?
C4 C5 C6 122.8(5) . . ?
C9 C10 C11 114.1(5) . . ?
C9 C10 C7 110.8(5) . . ?
C11 C10 C7 135.0(5) . . ?
C5 C6 C1 117.2(5) . . ?
C5 C6 C7 112.9(5) . . ?
C1 C6 C7 129.8(5) . . ?
C6 C1 C2 123.2(5) . 5 ?
C2 C1 C6 117.1(5) . . ?
C2 C1 C2 119.5(5) . 5 ?
C5 C4 C3 118.7(5) . . ?
S1 C8 Se1 129.3(3) . . ?
C7 C8 Se1 115.1(4) . . ?
C7 C8 S1 115.2(5) . . ?
S1 C9 Se2 132.8(3) . . ?
C10 C9 Se2 112.0(4) . . ?
C10 C9 S1 115.0(4) . . ?
C12 C11 C10 116.1(6) . . ?
C6 C7 C10 136.4(5) . . ?
C8 C7 C10 109.9(5) . . ?
C8 C7 C6 113.4(5) . . ?
Si1 C12 Se2 122.9(4) . . ?
C11 C12 Se2 110.8(5) . . ?
C11 C12 Si1 125.8(5) . . ?
C4 C3 C2 121.1(5) . . ?
C1 C2 C1 119.4(5) . 4_554 ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C1 120.4(5) . 4_554 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 -3 8 0.0462 10.8587 -2.7117 8.1156 -0.0268 -0.0555 0.9981
-8 -6 9 0.0289 -8.4904 -5.6829 9.3160 -0.4294 -0.9006 -0.0677
-10 3 -9 0.0742 -10.3515 3.0380 -8.6455 0.0517 0.1077 -0.9928
8 6 -10 0.0342 7.5636 5.8914 -9.9625 0.4303 0.9025 -0.0154
-8 11 -4 0.0735 -7.6384 10.9522 -3.5900 -0.4956 0.4701 -0.7304
-11 0 -8 0.0784 -11.3252 -0.3485 -7.9214 0.1428 -0.1357 -0.9804
8 -10 4 0.0489 8.2160 -10.3427 4.0867 0.4570 -0.4334 0.7767
10 -4 -9 0.0716 10.0000 -4.0000 -9.0000 0.8850 0.4046 0.2894
-5 6 11 0.0409 -5.0000 6.0000 11.0000 -0.9544 -0.1937 0.0617
7 11 4 0.0462 7.0000 11.0000 4.0000 -0.5267 0.7098 0.4376
-4 -13 -3 0.0756 -4.0000 -13.0000 -3.0000 0.6390 -0.7536 -0.1953

_olex2_submission_special_instructions 'No special instructions were received'
