# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

data_6,12-TIPSe[4]CA
#TrackingRef '18215_web_deposit_cif_file_0_HiroyukiIsobe_1362394112.TIPSe[4]CA.cif'



_cell_special_details            ?
#Added by publCIF




_symmetry_space_group_name_hall  '-P 2yac'
#Added by publCIF



_audit_update_record             
;
2013-03-04 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C200 H256 Si8'
_chemical_formula_weight         2884.77

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'

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

_cell_length_a                   16.179(7)
_cell_length_b                   17.461(8)
_cell_length_c                   32.012(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.835(6)
_cell_angle_gamma                90.00
_cell_volume                     8997(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      16.01

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29996
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         16.06
_reflns_number_total             4437
_reflns_number_gt                3516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x
_platon_squeeze_void_average_y _platon_squeeze_void_average_z
_platon_squeeze_void_volume _platon_squeeze_void_count_electrons
_platon_squeeze_void_content 1 0.250 0.240 0.250 917 205 ' ' 2 -0.250 -0.120
0.750 917 205 ' ' 3 0.216 0.564 0.553 46 2 ' ' 4 0.250 0.441 0.750 43 4 ' ' 5
0.284 0.564 0.947 46 2 ' ' 6 0.716 0.436 1.053 46 2 ' ' 7 0.750 0.559 0.250 43
4 ' ' 8 0.784 0.436 0.447 46 2 ' ' _platon_squeeze_details
The unit cell contains 8 hexane molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by
SQUEEZE/PLATON.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4437
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1535
_refine_ls_wR_factor_ref         0.4429
_refine_ls_wR_factor_gt          0.4279
_refine_ls_goodness_of_fit_ref   1.929
_refine_ls_restrained_S_all      1.929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4155(8) 0.1545(8) 0.0608(4) 0.034(4) Uiso 1 1 d . . .
H1 H 0.4366 0.1042 0.0656 0.041 Uiso 1 1 calc R . .
C2 C 0.4674(9) 0.2157(8) 0.0699(4) 0.036(4) Uiso 1 1 d . . .
C3 C 0.4412(9) 0.2894(8) 0.0564(4) 0.038(4) Uiso 1 1 d . . .
H3 H 0.4804 0.3298 0.0562 0.045 Uiso 1 1 calc R . .
C4 C 0.3254(9) 0.3792(8) 0.0385(4) 0.037(4) Uiso 1 1 d . . .
H4 H 0.3617 0.4211 0.0354 0.044 Uiso 1 1 calc R . .
C5 C 0.2428(9) 0.3918(8) 0.0381(4) 0.038(4) Uiso 1 1 d . . .
H5 H 0.2228 0.4429 0.0356 0.046 Uiso 1 1 calc R . .
C6 C 0.1032(9) 0.3420(8) 0.0492(4) 0.026(4) Uiso 1 1 d . . .
C7 C -0.0237(8) 0.2852(8) 0.0740(4) 0.031(4) Uiso 1 1 d . . .
H7 H -0.0416 0.3347 0.0816 0.037 Uiso 1 1 calc R . .
C8 C -0.0725(8) 0.2216(8) 0.0828(4) 0.036(4) Uiso 1 1 d . . .
C9 C -0.0513(9) 0.1505(8) 0.0657(4) 0.034(4) Uiso 1 1 d . . .
H9 H -0.0892 0.1090 0.0662 0.041 Uiso 1 1 calc R . .
C10 C 0.0519(9) 0.0651(8) 0.0387(4) 0.044(4) Uiso 1 1 d . . .
H10 H 0.0143 0.0232 0.0361 0.053 Uiso 1 1 calc R . .
C11 C 0.1312(9) 0.0523(8) 0.0328(4) 0.042(4) Uiso 1 1 d . . .
H11 H 0.1488 0.0017 0.0274 0.050 Uiso 1 1 calc R . .
C12 C 0.2756(9) 0.1026(8) 0.0400(4) 0.031(4) Uiso 1 1 d . A .
C13 C 0.3325(9) 0.1640(8) 0.0446(4) 0.033(4) Uiso 1 1 d . . .
C14 C 0.3590(8) 0.3026(7) 0.0436(4) 0.026(4) Uiso 1 1 d . . .
C15 C 0.3022(9) 0.2404(7) 0.0403(4) 0.030(4) Uiso 1 1 d . . .
C16 C 0.2151(9) 0.2527(8) 0.0379(4) 0.039(4) Uiso 1 1 d . . .
C17 C 0.1829(9) 0.3296(8) 0.0412(4) 0.034(4) Uiso 1 1 d . . .
C18 C 0.1581(9) 0.1900(7) 0.0391(4) 0.028(4) Uiso 1 1 d . . .
C19 C 0.0767(9) 0.2029(8) 0.0460(4) 0.034(4) Uiso 1 1 d . . .
C20 C 0.0206(8) 0.1395(7) 0.0489(4) 0.025(4) Uiso 1 1 d . . .
C21 C 0.0503(8) 0.2793(8) 0.0545(4) 0.031(4) Uiso 1 1 d . . .
C22 C -0.1355(8) 0.1657(9) 0.1416(4) 0.043(5) Uiso 1 1 d . . .
H22 H -0.1307 0.1166 0.1292 0.051 Uiso 1 1 calc R . .
C23 C -0.1260(8) 0.2272(8) 0.1171(4) 0.032(4) Uiso 1 1 d . . .
C24 C -0.1481(8) 0.2990(8) 0.1338(4) 0.036(4) Uiso 1 1 d . . .
H24 H -0.1554 0.3418 0.1156 0.044 Uiso 1 1 calc R . .
C25 C -0.1652(8) 0.3820(8) 0.1954(4) 0.034(4) Uiso 1 1 d . . .
H25 H -0.1757 0.4260 0.1782 0.041 Uiso 1 1 calc R . .
C26 C -0.1561(8) 0.3898(8) 0.2368(4) 0.042(4) Uiso 1 1 d . . .
H26 H -0.1572 0.4397 0.2485 0.051 Uiso 1 1 calc R . .
C27 C -0.1224(8) 0.3324(8) 0.3069(4) 0.030(4) Uiso 1 1 d . . .
C28 C -0.0662(8) 0.2738(8) 0.3734(4) 0.041(4) Uiso 1 1 d . . .
H28 H -0.0558 0.3233 0.3850 0.049 Uiso 1 1 calc R . .
C29 C -0.0394(8) 0.2097(8) 0.3969(4) 0.032(4) Uiso 1 1 d . . .
C30 C -0.0668(8) 0.1380(8) 0.3826(4) 0.041(5) Uiso 1 1 d . . .
H30 H -0.0578 0.0950 0.4007 0.049 Uiso 1 1 calc R . .
C31 C -0.1247(8) 0.0528(8) 0.3239(4) 0.038(4) Uiso 1 1 d . . .
H31 H -0.1243 0.0086 0.3412 0.046 Uiso 1 1 calc R . .
C32 C -0.1422(8) 0.0454(8) 0.2821(4) 0.040(4) Uiso 1 1 d . . .
H32 H -0.1523 -0.0040 0.2702 0.048 Uiso 1 1 calc R . .
C33 C -0.1550(8) 0.1025(8) 0.2112(4) 0.032(4) Uiso 1 1 d . . .
C34 C -0.1523(8) 0.1681(7) 0.1846(4) 0.027(4) Uiso 1 1 d . . .
C35 C -0.1574(8) 0.2415(7) 0.2031(4) 0.029(4) Uiso 1 1 d . . .
C36 C -0.1594(8) 0.3086(7) 0.1761(4) 0.026(4) Uiso 1 1 d . . .
C37 C -0.1449(8) 0.3253(7) 0.2642(4) 0.026(4) Uiso 1 1 d . . .
C38 C -0.1503(8) 0.2492(7) 0.2463(4) 0.031(4) Uiso 1 1 d . . .
C39 C -0.1430(8) 0.1865(7) 0.2723(4) 0.021(4) Uiso 1 1 d . . .
C40 C -0.1229(8) 0.1921(8) 0.3152(4) 0.035(4) Uiso 1 1 d . . .
C41 C -0.1066(9) 0.1276(8) 0.3430(5) 0.042(4) Uiso 1 1 d . . .
C42 C -0.1077(8) 0.2674(7) 0.3333(4) 0.029(4) Uiso 1 1 d . . .
C43 C -0.1457(9) 0.1132(8) 0.2544(5) 0.040(4) Uiso 1 1 d . . .
Si1 Si 0.3741(3) -0.1375(3) 0.04872(14) 0.0498(17) Uiso 1 1 d . . .
Si2 Si -0.1429(4) -0.1279(3) 0.14990(18) 0.089(2) Uiso 1 1 d . . .
C44 C 0.3359(8) -0.0383(8) 0.0444(4) 0.034(4) Uiso 1 1 d . A .
C45 C -0.1455(8) -0.0340(9) 0.1759(4) 0.043(4) Uiso 1 1 d . . .
C46 C -0.2010(11) -0.1937(10) 0.0695(6) 0.090(6) Uiso 1 1 d . . .
H46 H -0.2491 -0.1951 0.0483 0.135 Uiso 1 1 calc R . .
H46A H -0.1967 -0.2426 0.0847 0.135 Uiso 1 1 calc R . .
H46B H -0.1503 -0.1853 0.0558 0.135 Uiso 1 1 calc R . .
C47 C 0.1912(9) 0.1143(8) 0.0347(4) 0.038(4) Uiso 1 1 d . . .
C48 C -0.2118(11) -0.1279(10) 0.1008(5) 0.079(6) Uiso 1 1 d . . .
H48 H -0.2688 -0.1353 0.1096 0.095 Uiso 1 1 calc R . .
C49 C -0.0330(14) -0.1466(13) 0.1401(7) 0.120(8) Uiso 1 1 d . . .
H49 H -0.0297 -0.2003 0.1296 0.144 Uiso 1 1 calc R . .
C50 C -0.2695(16) -0.1814(15) 0.1950(8) 0.164(10) Uiso 1 1 d . . .
H50 H -0.3050 -0.1956 0.1695 0.246 Uiso 1 1 calc R . .
H50A H -0.2759 -0.1266 0.2005 0.246 Uiso 1 1 calc R . .
H50B H -0.2858 -0.2110 0.2188 0.246 Uiso 1 1 calc R . .
C51 C -0.1467(9) 0.0287(9) 0.1924(5) 0.049(5) Uiso 1 1 d . . .
C52 C -0.2169(10) -0.0495(9) 0.0751(5) 0.073(6) Uiso 1 1 d . . .
H52 H -0.1631 -0.0390 0.0648 0.110 Uiso 1 1 calc R . .
H52A H -0.2311 -0.0076 0.0934 0.110 Uiso 1 1 calc R . .
H52B H -0.2597 -0.0537 0.0512 0.110 Uiso 1 1 calc R . .
C53 C -0.1755(14) -0.1992(12) 0.1887(7) 0.110(7) Uiso 1 1 d . . .
H53 H -0.1412 -0.1907 0.2160 0.132 Uiso 1 1 calc R . .
C54 C -0.0023(13) -0.0943(12) 0.1075(7) 0.123(8) Uiso 1 1 d . . .
H54 H -0.0277 -0.0436 0.1095 0.184 Uiso 1 1 calc R . .
H54A H -0.0176 -0.1156 0.0795 0.184 Uiso 1 1 calc R . .
H54B H 0.0582 -0.0896 0.1124 0.184 Uiso 1 1 calc R . .
C55 C 0.0756(8) 0.4165(9) 0.0584(4) 0.035(4) Uiso 1 1 d . . .
C56 C 0.0585(9) 0.4810(9) 0.0677(4) 0.042(4) Uiso 1 1 d . . .
Si3 Si 0.0478(3) 0.5817(3) 0.08502(17) 0.079(2) Uiso 1 1 d . . .
Si4 Si -0.0402(5) 0.5596(5) 0.3574(3) 0.140(3) Uiso 1 1 d . . .
C57 C 0.0673(9) 0.6456(7) 0.0400(4) 0.037(4) Uiso 1 1 d . . .
H57 H 0.0238 0.6328 0.0166 0.045 Uiso 1 1 calc R . .
C58 C 0.1524(9) 0.6285(9) 0.0235(5) 0.066(5) Uiso 1 1 d . . .
H58 H 0.1613 0.6640 0.0007 0.098 Uiso 1 1 calc R . .
H58A H 0.1527 0.5758 0.0130 0.098 Uiso 1 1 calc R . .
H58B H 0.1969 0.6348 0.0464 0.098 Uiso 1 1 calc R . .
C59 C -0.0885(8) 0.4660(9) 0.3395(4) 0.038(4) Uiso 1 1 d . . .
C60 C 0.0594(10) 0.7307(8) 0.0481(5) 0.060(5) Uiso 1 1 d . . .
H60 H 0.1044 0.7470 0.0690 0.090 Uiso 1 1 calc R . .
H60A H 0.0057 0.7410 0.0587 0.090 Uiso 1 1 calc R . .
H60B H 0.0629 0.7589 0.0219 0.090 Uiso 1 1 calc R . .
C61 C -0.1092(8) 0.4047(8) 0.3238(4) 0.025(4) Uiso 1 1 d . . .
C62 C -0.1191(10) 0.5863(9) 0.0615(5) 0.069(5) Uiso 1 1 d . . .
H62 H -0.1439 0.5350 0.0612 0.104 Uiso 1 1 calc R . .
H62A H -0.0891 0.5927 0.0366 0.104 Uiso 1 1 calc R . .
H62B H -0.1629 0.6250 0.0613 0.104 Uiso 1 1 calc R . .
C63 C 0.1331(11) 0.5965(9) 0.1319(5) 0.072(6) Uiso 1 1 d . . .
H63 H 0.1858 0.6083 0.1194 0.087 Uiso 1 1 calc R . .
C64 C 0.1135(13) 0.6670(11) 0.1586(7) 0.118(8) Uiso 1 1 d . . .
H64 H 0.0566 0.6630 0.1664 0.177 Uiso 1 1 calc R . .
H64A H 0.1190 0.7139 0.1422 0.177 Uiso 1 1 calc R . .
H64B H 0.1526 0.6688 0.1841 0.177 Uiso 1 1 calc R . .
C65 C -0.0598(11) 0.5955(11) 0.1002(6) 0.092(6) Uiso 1 1 d . . .
H65 H -0.0644 0.6494 0.1102 0.110 Uiso 1 1 calc R . .
C66 C 0.1499(17) 0.5294(16) 0.1588(9) 0.181(11) Uiso 1 1 d . . .
H66 H 0.1865 0.5441 0.1839 0.271 Uiso 1 1 calc R . .
H66A H 0.1771 0.4898 0.1434 0.271 Uiso 1 1 calc R . .
H66B H 0.0976 0.5095 0.1673 0.271 Uiso 1 1 calc R . .
C67 C 0.3080(9) 0.0258(9) 0.0413(4) 0.046(5) Uiso 1 1 d . . .
C68 C -0.0768(11) 0.5413(10) 0.1370(6) 0.094(6) Uiso 1 1 d . . .
H68 H -0.1337 0.5491 0.1441 0.141 Uiso 1 1 calc R . .
H68A H -0.0375 0.5526 0.1615 0.141 Uiso 1 1 calc R . .
H68B H -0.0699 0.4879 0.1284 0.141 Uiso 1 1 calc R . .
C69 C 0.0278(17) -0.1405(15) 0.1849(8) 0.169(10) Uiso 1 1 d . . .
H69 H 0.0854 -0.1508 0.1798 0.254 Uiso 1 1 calc R . .
H69A H 0.0100 -0.1782 0.2048 0.254 Uiso 1 1 calc R . .
H69B H 0.0238 -0.0890 0.1966 0.254 Uiso 1 1 calc R . .
C70 C -0.1732(16) -0.2832(14) 0.1782(8) 0.158(10) Uiso 1 1 d . . .
H70 H -0.1951 -0.3128 0.2007 0.238 Uiso 1 1 calc R . .
H70A H -0.1158 -0.2987 0.1756 0.238 Uiso 1 1 calc R . .
H70B H -0.2073 -0.2927 0.1516 0.238 Uiso 1 1 calc R . .
C71 C 0.487(2) -0.1293(18) 0.0324(12) 0.058(11) Uiso 0.545(17) 1 d P A 1
H71 H 0.4824 -0.1313 0.0010 0.070 Uiso 0.545(17) 1 calc PR A 1
C72 C 0.3728(18) -0.1697(16) 0.1046(8) 0.055(10) Uiso 0.545(17) 1 d P A 1
H72 H 0.3957 -0.2229 0.1069 0.065 Uiso 0.545(17) 1 calc PR A 1
C73 C 0.320(3) -0.199(2) 0.0078(12) 0.089(14) Uiso 0.545(17) 1 d P A 1
H73 H 0.2662 -0.2162 0.0178 0.107 Uiso 0.545(17) 1 calc PR A 1
C74 C 0.5420(16) -0.1961(16) 0.0479(8) 0.040(9) Uiso 0.545(17) 1 d P A 1
H74 H 0.5661 -0.1859 0.0767 0.060 Uiso 0.545(17) 1 calc PR A 1
H74A H 0.5867 -0.2024 0.0297 0.060 Uiso 0.545(17) 1 calc PR A 1
H74B H 0.5086 -0.2429 0.0473 0.060 Uiso 0.545(17) 1 calc PR A 1
C75 C 0.5342(19) -0.0538(17) 0.0454(9) 0.051(10) Uiso 0.545(17) 1 d P A 1
H75 H 0.5694 -0.0620 0.0718 0.077 Uiso 0.545(17) 1 calc PR A 1
H75A H 0.4939 -0.0132 0.0492 0.077 Uiso 0.545(17) 1 calc PR A 1
H75B H 0.5690 -0.0389 0.0235 0.077 Uiso 0.545(17) 1 calc PR A 1
C76 C 0.3703(17) -0.2708(13) -0.0034(7) 0.002(8) Uiso 0.545(17) 1 d P A 1
H76 H 0.3498 -0.2888 -0.0315 0.004 Uiso 0.545(17) 1 calc PR A 1
H76A H 0.3636 -0.3114 0.0171 0.004 Uiso 0.545(17) 1 calc PR A 1
H76B H 0.4292 -0.2574 -0.0028 0.004 Uiso 0.545(17) 1 calc PR A 1
C77 C 0.337(3) -0.279(3) 0.0068(17) 0.09(2) Uiso 0.455(17) 1 d P A 2
H77 H 0.3048 -0.2806 0.0311 0.140 Uiso 0.455(17) 1 calc PR A 2
H77A H 0.3880 -0.3090 0.0128 0.140 Uiso 0.455(17) 1 calc PR A 2
H77B H 0.3041 -0.3002 -0.0178 0.140 Uiso 0.455(17) 1 calc PR A 2
C78 C 0.300(2) -0.1563(17) -0.0349(9) 0.042(12) Uiso 0.545(17) 1 d P A 1
H78 H 0.3472 -0.1613 -0.0516 0.063 Uiso 0.545(17) 1 calc PR A 1
H78A H 0.2896 -0.1020 -0.0297 0.063 Uiso 0.545(17) 1 calc PR A 1
H78B H 0.2505 -0.1791 -0.0503 0.063 Uiso 0.545(17) 1 calc PR A 1
C79 C 0.364(2) -0.1795(17) -0.0037(10) 0.029(11) Uiso 0.455(17) 1 d P A 2
H79 H 0.4106 -0.1705 -0.0215 0.035 Uiso 0.455(17) 1 calc PR A 2
C80 C 0.320(2) -0.260(2) 0.1093(12) 0.079(14) Uiso 0.455(17) 1 d P A 2
H80 H 0.3276 -0.3028 0.0904 0.119 Uiso 0.455(17) 1 calc PR A 2
H80A H 0.2822 -0.2755 0.1300 0.119 Uiso 0.455(17) 1 calc PR A 2
H80B H 0.3735 -0.2450 0.1239 0.119 Uiso 0.455(17) 1 calc PR A 2
C81 C 0.478(2) -0.147(2) 0.0771(12) 0.075(14) Uiso 0.455(17) 1 d P A 2
H81 H 0.4878 -0.2028 0.0814 0.090 Uiso 0.455(17) 1 calc PR A 2
C82 C 0.278(2) -0.173(2) 0.1122(12) 0.057(11) Uiso 0.545(17) 1 d P A 1
H82 H 0.2735 -0.1742 0.1425 0.085 Uiso 0.545(17) 1 calc PR A 1
H82A H 0.2534 -0.2197 0.0992 0.085 Uiso 0.545(17) 1 calc PR A 1
H82B H 0.2497 -0.1281 0.0997 0.085 Uiso 0.545(17) 1 calc PR A 1
C83 C 0.281(2) -0.191(2) 0.0834(15) 0.065(14) Uiso 0.455(17) 1 d P A 2
H83 H 0.2346 -0.2094 0.0631 0.078 Uiso 0.455(17) 1 calc PR A 2
C84 C 0.4149(19) -0.1263(17) 0.1351(9) 0.057(11) Uiso 0.545(17) 1 d P A 1
H84 H 0.3909 -0.0747 0.1347 0.086 Uiso 0.545(17) 1 calc PR A 1
H84A H 0.4735 -0.1232 0.1300 0.086 Uiso 0.545(17) 1 calc PR A 1
H84B H 0.4104 -0.1499 0.1626 0.086 Uiso 0.545(17) 1 calc PR A 1
C85 C 0.245(3) -0.127(3) 0.1145(12) 0.076(15) Uiso 0.455(17) 1 d P A 2
H85 H 0.1895 -0.1433 0.1214 0.114 Uiso 0.455(17) 1 calc PR A 2
H85A H 0.2401 -0.0773 0.1004 0.114 Uiso 0.455(17) 1 calc PR A 2
H85B H 0.2822 -0.1229 0.1404 0.114 Uiso 0.455(17) 1 calc PR A 2
C86 C 0.482(2) -0.108(2) 0.1251(10) 0.054(12) Uiso 0.455(17) 1 d P A 2
H86 H 0.5373 -0.1169 0.1400 0.081 Uiso 0.455(17) 1 calc PR A 2
H86A H 0.4396 -0.1306 0.1407 0.081 Uiso 0.455(17) 1 calc PR A 2
H86B H 0.4727 -0.0523 0.1225 0.081 Uiso 0.455(17) 1 calc PR A 2
C87 C 0.533(3) -0.122(3) 0.0483(12) 0.059(13) Uiso 0.455(17) 1 d P A 2
H87 H 0.5402 -0.0661 0.0506 0.088 Uiso 0.455(17) 1 calc PR A 2
H87A H 0.5104 -0.1349 0.0197 0.088 Uiso 0.455(17) 1 calc PR A 2
H87B H 0.5871 -0.1468 0.0548 0.088 Uiso 0.455(17) 1 calc PR A 2
C88 C 0.0926(19) 0.5303(19) 0.3692(11) 0.187(12) Uiso 1 1 d . . .
H88 H 0.0912 0.4822 0.3860 0.224 Uiso 1 1 calc R . .
C89 C -0.052(2) 0.5886(19) 0.4059(11) 0.200(13) Uiso 1 1 d . . .
H89 H -0.0115 0.6294 0.4157 0.240 Uiso 1 1 calc R . .
C90 C -0.051(2) 0.6259(19) 0.3148(11) 0.202(13) Uiso 1 1 d . . .
H90 H -0.1118 0.6351 0.3073 0.242 Uiso 1 1 calc R . .
C91 C 0.266(3) -0.168(3) -0.0262(16) 0.08(2) Uiso 0.455(17) 1 d P A 2
H91 H 0.2271 -0.1817 -0.0061 0.120 Uiso 0.455(17) 1 calc PR A 2
H91A H 0.2573 -0.2009 -0.0510 0.120 Uiso 0.455(17) 1 calc PR A 2
H91B H 0.2578 -0.1143 -0.0346 0.120 Uiso 0.455(17) 1 calc PR A 2
C92 C -0.007(3) 0.706(3) 0.3198(16) 0.32(2) Uiso 1 1 d . . .
H92 H -0.0224 0.7319 0.3450 0.474 Uiso 1 1 calc R . .
H92A H -0.0236 0.7380 0.2951 0.474 Uiso 1 1 calc R . .
H92B H 0.0538 0.6992 0.3222 0.474 Uiso 1 1 calc R . .
C93 C -0.0554(18) 0.5221(16) 0.4394(9) 0.184(12) Uiso 1 1 d . . .
H93 H -0.0006 0.4979 0.4442 0.276 Uiso 1 1 calc R . .
H93A H -0.0966 0.4838 0.4288 0.276 Uiso 1 1 calc R . .
H93B H -0.0708 0.5435 0.4658 0.276 Uiso 1 1 calc R . .
C94 C -0.147(2) 0.619(2) 0.4027(11) 0.234(15) Uiso 1 1 d . . .
H94 H -0.1842 0.5779 0.4098 0.352 Uiso 1 1 calc R . .
H94A H -0.1641 0.6372 0.3740 0.352 Uiso 1 1 calc R . .
H94B H -0.1512 0.6621 0.4224 0.352 Uiso 1 1 calc R . .
C95 C -0.012(3) 0.600(2) 0.2735(14) 0.29(2) Uiso 1 1 d . . .
H95 H -0.0229 0.6400 0.2520 0.433 Uiso 1 1 calc R . .
H95A H -0.0375 0.5520 0.2633 0.433 Uiso 1 1 calc R . .
H95B H 0.0479 0.5934 0.2798 0.433 Uiso 1 1 calc R . .
C96 C 0.114(5) 0.499(4) 0.324(3) 0.53(5) Uiso 1 1 d . . .
H96 H 0.0672 0.4684 0.3109 0.801 Uiso 1 1 calc R . .
H96A H 0.1638 0.4663 0.3277 0.801 Uiso 1 1 calc R . .
H96B H 0.1243 0.5419 0.3056 0.801 Uiso 1 1 calc R . .
C97 C 0.146(3) 0.575(3) 0.3940(15) 0.31(2) Uiso 1 1 d . . .
H97 H 0.2031 0.5645 0.3876 0.462 Uiso 1 1 calc R . .
H97A H 0.1412 0.5628 0.4236 0.462 Uiso 1 1 calc R . .
H97B H 0.1329 0.6288 0.3887 0.462 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
C1 C2 1.372(16) . ?
C1 C13 1.399(17) . ?
C2 C3 1.408(17) . ?
C2 C29 1.498(17) 2 ?
C3 C14 1.371(16) . ?
C4 C5 1.353(16) . ?
C4 C14 1.447(16) . ?
C5 C17 1.464(17) . ?
C6 C17 1.357(16) . ?
C6 C21 1.410(16) . ?
C6 C55 1.416(17) . ?
C7 C8 1.408(16) . ?
C7 C21 1.409(16) . ?
C8 C9 1.412(16) . ?
C8 C23 1.471(18) . ?
C9 C20 1.345(16) . ?
C10 C11 1.334(17) . ?
C10 C20 1.444(17) . ?
C11 C47 1.452(17) . ?
C12 C47 1.373(17) . ?
C12 C13 1.412(16) . ?
C12 C67 1.440(18) . ?
C13 C15 1.424(16) . ?
C14 C15 1.419(16) . ?
C15 C16 1.419(17) . ?
C16 C18 1.435(17) . ?
C16 C17 1.448(17) . ?
C18 C19 1.376(16) . ?
C18 C47 1.438(17) . ?
C19 C21 1.435(17) . ?
C19 C20 1.441(16) . ?
C22 C23 1.347(16) . ?
C22 C34 1.433(17) . ?
C23 C24 1.422(16) . ?
C24 C36 1.394(16) . ?
C25 C26 1.325(16) . ?
C25 C36 1.430(16) . ?
C26 C37 1.429(16) . ?
C27 C61 1.381(16) . ?
C27 C37 1.383(16) . ?
C27 C42 1.421(16) . ?
C28 C42 1.390(16) . ?
C28 C29 1.393(16) . ?
C29 C30 1.390(16) . ?
C29 C2 1.498(17) 2 ?
C30 C41 1.375(17) . ?
C31 C32 1.346(16) . ?
C31 C41 1.458(17) . ?
C32 C43 1.475(17) . ?
C33 C43 1.388(16) . ?
C33 C34 1.429(16) . ?
C33 C51 1.435(18) . ?
C34 C35 1.417(16) . ?
C35 C38 1.383(16) . ?
C35 C36 1.454(16) . ?
C37 C38 1.447(16) . ?
C38 C39 1.374(15) . ?
C39 C40 1.384(16) . ?
C39 C43 1.402(16) . ?
C40 C41 1.442(17) . ?
C40 C42 1.447(16) . ?
Si1 C79 1.82(3) . ?
Si1 C81 1.83(4) . ?
Si1 C44 1.840(16) . ?
Si1 C73 1.84(4) . ?
Si1 C72 1.88(3) . ?
Si1 C71 1.96(3) . ?
Si1 C83 2.16(4) . ?
Si2 C48 1.831(18) . ?
Si2 C45 1.841(17) . ?
Si2 C49 1.87(2) . ?
Si2 C53 1.87(2) . ?
C44 C67 1.206(16) . ?
C45 C51 1.217(17) . ?
C46 C48 1.55(2) . ?
C48 C52 1.60(2) . ?
C49 C54 1.51(3) . ?
C49 C69 1.66(3) . ?
C50 C53 1.58(3) . ?
C53 C70 1.51(3) . ?
C55 C56 1.205(15) . ?
C56 Si3 1.857(17) . ?
Si3 C65 1.871(19) . ?
Si3 C57 1.875(14) . ?
Si3 C63 1.949(18) . ?
Si4 C89 1.66(3) . ?
Si4 C90 1.78(3) . ?
Si4 C59 1.877(18) . ?
Si4 C88 2.20(3) . ?
C57 C60 1.515(17) . ?
C57 C58 1.553(18) . ?
C59 C61 1.214(15) . ?
C62 C65 1.50(2) . ?
C63 C66 1.46(3) . ?
C63 C64 1.55(2) . ?
C65 C68 1.56(2) . ?
C71 C74 1.52(4) . ?
C71 C75 1.56(4) . ?
C72 C84 1.36(3) . ?
C72 C82 1.57(4) . ?
C73 C78 1.56(5) . ?
C73 C76 1.56(4) . ?
C77 C79 1.83(6) . ?
C79 C91 1.68(6) . ?
C80 C83 1.56(5) . ?
C81 C87 1.42(5) . ?
C81 C86 1.67(5) . ?
C83 C85 1.64(6) . ?
C88 C97 1.36(4) . ?
C88 C96 1.62(8) . ?
C89 C93 1.58(3) . ?
C89 C94 1.62(4) . ?
C90 C92 1.58(4) . ?
C90 C95 1.58(5) . ?

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
C2 C1 C13 122.1(13) . . ?
C1 C2 C3 119.1(13) . . ?
C1 C2 C29 120.8(12) . 2 ?
C3 C2 C29 118.0(12) . 2 ?
C14 C3 C2 119.8(13) . . ?
C5 C4 C14 120.7(13) . . ?
C4 C5 C17 122.5(13) . . ?
C17 C6 C21 119.9(13) . . ?
C17 C6 C55 120.7(12) . . ?
C21 C6 C55 118.7(13) . . ?
C8 C7 C21 123.4(13) . . ?
C7 C8 C9 116.9(13) . . ?
C7 C8 C23 118.8(12) . . ?
C9 C8 C23 122.1(12) . . ?
C20 C9 C8 122.3(13) . . ?
C11 C10 C20 123.2(14) . . ?
C10 C11 C47 121.2(14) . . ?
C47 C12 C13 122.0(13) . . ?
C47 C12 C67 119.8(13) . . ?
C13 C12 C67 118.2(13) . . ?
C1 C13 C12 122.8(13) . . ?
C1 C13 C15 117.1(13) . . ?
C12 C13 C15 119.1(13) . . ?
C3 C14 C15 119.7(12) . . ?
C3 C14 C4 122.1(12) . . ?
C15 C14 C4 117.7(12) . . ?
C16 C15 C14 121.3(12) . . ?
C16 C15 C13 118.6(12) . . ?
C14 C15 C13 119.7(12) . . ?
C15 C16 C18 121.3(13) . . ?
C15 C16 C17 120.0(12) . . ?
C18 C16 C17 118.0(13) . . ?
C6 C17 C16 121.1(13) . . ?
C6 C17 C5 122.8(13) . . ?
C16 C17 C5 115.9(13) . . ?
C19 C18 C16 120.5(12) . . ?
C19 C18 C47 122.6(13) . . ?
C16 C18 C47 116.9(13) . . ?
C18 C19 C21 119.4(12) . . ?
C18 C19 C20 120.3(12) . . ?
C21 C19 C20 120.0(12) . . ?
C9 C20 C19 119.5(13) . . ?
C9 C20 C10 123.9(13) . . ?
C19 C20 C10 116.0(12) . . ?
C7 C21 C6 123.4(13) . . ?
C7 C21 C19 115.8(12) . . ?
C6 C21 C19 120.2(12) . . ?
C23 C22 C34 125.4(13) . . ?
C22 C23 C24 115.9(13) . . ?
C22 C23 C8 119.5(13) . . ?
C24 C23 C8 122.0(12) . . ?
C36 C24 C23 122.3(12) . . ?
C26 C25 C36 121.2(13) . . ?
C25 C26 C37 121.9(14) . . ?
C61 C27 C37 118.9(12) . . ?
C61 C27 C42 119.1(12) . . ?
C37 C27 C42 121.9(12) . . ?
C42 C28 C29 121.9(13) . . ?
C30 C29 C28 118.3(13) . . ?
C30 C29 C2 119.6(12) . 2 ?
C28 C29 C2 120.3(12) . 2 ?
C41 C30 C29 121.7(13) . . ?
C32 C31 C41 121.0(13) . . ?
C31 C32 C43 120.8(13) . . ?
C43 C33 C34 118.5(12) . . ?
C43 C33 C51 122.2(12) . . ?
C34 C33 C51 117.4(12) . . ?
C35 C34 C33 118.1(12) . . ?
C35 C34 C22 116.9(12) . . ?
C33 C34 C22 124.7(12) . . ?
C38 C35 C34 120.1(12) . . ?
C38 C35 C36 120.7(12) . . ?
C34 C35 C36 118.7(12) . . ?
C24 C36 C25 123.2(12) . . ?
C24 C36 C35 118.8(12) . . ?
C25 C36 C35 117.7(12) . . ?
C27 C37 C26 122.8(12) . . ?
C27 C37 C38 118.2(12) . . ?
C26 C37 C38 118.8(12) . . ?
C39 C38 C35 121.5(12) . . ?
C39 C38 C37 119.6(12) . . ?
C35 C38 C37 118.8(12) . . ?
C38 C39 C40 122.8(12) . . ?
C38 C39 C43 118.9(12) . . ?
C40 C39 C43 117.8(12) . . ?
C39 C40 C41 124.4(12) . . ?
C39 C40 C42 118.4(12) . . ?
C41 C40 C42 116.8(12) . . ?
C30 C41 C40 120.2(13) . . ?
C30 C41 C31 124.1(13) . . ?
C40 C41 C31 115.2(13) . . ?
C28 C42 C27 121.4(12) . . ?
C28 C42 C40 119.2(12) . . ?
C27 C42 C40 118.5(12) . . ?
C33 C43 C39 121.7(12) . . ?
C33 C43 C32 119.0(12) . . ?
C39 C43 C32 119.2(12) . . ?
C79 Si1 C81 114.3(17) . . ?
C79 Si1 C44 108.2(10) . . ?
C81 Si1 C44 113.8(13) . . ?
C79 Si1 C73 28.6(13) . . ?
C81 Si1 C73 130.4(18) . . ?
C44 Si1 C73 111.1(13) . . ?
C79 Si1 C72 138.4(14) . . ?
C81 Si1 C72 66.3(15) . . ?
C44 Si1 C72 108.5(10) . . ?
C73 Si1 C72 116.9(18) . . ?
C79 Si1 C71 77.3(17) . . ?
C81 Si1 C71 46.1(15) . . ?
C44 Si1 C71 103.1(11) . . ?
C73 Si1 C71 104.1(19) . . ?
C72 Si1 C71 112.2(14) . . ?
C79 Si1 C83 107.4(18) . . ?
C81 Si1 C83 110.8(17) . . ?
C44 Si1 C83 101.3(11) . . ?
C73 Si1 C83 79(2) . . ?
C72 Si1 C83 46.2(14) . . ?
C71 Si1 C83 152.2(14) . . ?
C48 Si2 C45 110.3(7) . . ?
C48 Si2 C49 111.3(9) . . ?
C45 Si2 C49 107.3(9) . . ?
C48 Si2 C53 112.4(9) . . ?
C45 Si2 C53 105.8(8) . . ?
C49 Si2 C53 109.5(10) . . ?
C67 C44 Si1 177.6(13) . . ?
C51 C45 Si2 178.7(14) . . ?
C12 C47 C18 120.0(13) . . ?
C12 C47 C11 123.1(13) . . ?
C18 C47 C11 115.8(13) . . ?
C46 C48 C52 107.9(14) . . ?
C46 C48 Si2 117.2(12) . . ?
C52 C48 Si2 116.0(12) . . ?
C54 C49 C69 110.6(18) . . ?
C54 C49 Si2 113.4(15) . . ?
C69 C49 Si2 109.6(15) . . ?
C45 C51 C33 175.4(15) . . ?
C70 C53 C50 105.4(19) . . ?
C70 C53 Si2 119.1(16) . . ?
C50 C53 Si2 107.1(15) . . ?
C56 C55 C6 174.8(15) . . ?
C55 C56 Si3 171.8(13) . . ?
C56 Si3 C65 108.4(8) . . ?
C56 Si3 C57 107.8(6) . . ?
C65 Si3 C57 110.9(7) . . ?
C56 Si3 C63 106.0(7) . . ?
C65 Si3 C63 112.8(8) . . ?
C57 Si3 C63 110.6(7) . . ?
C89 Si4 C90 120.2(17) . . ?
C89 Si4 C59 117.7(13) . . ?
C90 Si4 C59 109.1(13) . . ?
C89 Si4 C88 96.6(15) . . ?
C90 Si4 C88 107.5(15) . . ?
C59 Si4 C88 102.7(11) . . ?
C60 C57 C58 109.9(11) . . ?
C60 C57 Si3 115.3(10) . . ?
C58 C57 Si3 111.7(9) . . ?
C61 C59 Si4 169.3(12) . . ?
C59 C61 C27 172.9(14) . . ?
C66 C63 C64 110.3(18) . . ?
C66 C63 Si3 115.0(15) . . ?
C64 C63 Si3 111.2(12) . . ?
C62 C65 C68 114.4(15) . . ?
C62 C65 Si3 107.8(12) . . ?
C68 C65 Si3 111.0(12) . . ?
C44 C67 C12 177.1(15) . . ?
C74 C71 C75 108(3) . . ?
C74 C71 Si1 113(2) . . ?
C75 C71 Si1 116(2) . . ?
C84 C72 C82 109(3) . . ?
C84 C72 Si1 118(2) . . ?
C82 C72 Si1 105(2) . . ?
C78 C73 C76 104(3) . . ?
C78 C73 Si1 113(3) . . ?
C76 C73 Si1 114(3) . . ?
C91 C79 Si1 110(3) . . ?
C91 C79 C77 88(3) . . ?
Si1 C79 C77 102(3) . . ?
C87 C81 C86 120(3) . . ?
C87 C81 Si1 105(3) . . ?
C86 C81 Si1 112(2) . . ?
C80 C83 C85 110(4) . . ?
C80 C83 Si1 110(2) . . ?
C85 C83 Si1 110(2) . . ?
C97 C88 C96 122(4) . . ?
C97 C88 Si4 121(3) . . ?
C96 C88 Si4 103(3) . . ?
C93 C89 C94 101(3) . . ?
C93 C89 Si4 115(2) . . ?
C94 C89 Si4 104(2) . . ?
C92 C90 C95 97(3) . . ?
C92 C90 Si4 120(3) . . ?
C95 C90 Si4 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

C13 C1 C2 C3 -11(2) . . . . ?
C13 C1 C2 C29 152.7(13) . . . 2 ?
C1 C2 C3 C14 15.6(19) . . . . ?
C29 C2 C3 C14 -148.2(13) 2 . . . ?
C14 C4 C5 C17 -2.1(19) . . . . ?
C21 C7 C8 C9 -9.1(18) . . . . ?
C21 C7 C8 C23 154.8(12) . . . . ?
C7 C8 C9 C20 12.6(18) . . . . ?
C23 C8 C9 C20 -150.7(13) . . . . ?
C20 C10 C11 C47 -3(2) . . . . ?
C2 C1 C13 C12 -171.9(12) . . . . ?
C2 C1 C13 C15 -3.7(19) . . . . ?
C47 C12 C13 C1 162.7(13) . . . . ?
C67 C12 C13 C1 -16.7(19) . . . . ?
C47 C12 C13 C15 -5.2(19) . . . . ?
C67 C12 C13 C15 175.4(11) . . . . ?
C2 C3 C14 C15 -5.9(19) . . . . ?
C2 C3 C14 C4 165.8(12) . . . . ?
C5 C4 C14 C3 -160.4(13) . . . . ?
C5 C4 C14 C15 11.4(18) . . . . ?
C3 C14 C15 C16 163.5(13) . . . . ?
C4 C14 C15 C16 -8.6(18) . . . . ?
C3 C14 C15 C13 -8.6(18) . . . . ?
C4 C14 C15 C13 179.3(11) . . . . ?
C1 C13 C15 C16 -159.0(12) . . . . ?
C12 C13 C15 C16 9.6(18) . . . . ?
C1 C13 C15 C14 13.3(18) . . . . ?
C12 C13 C15 C14 -178.0(12) . . . . ?
C14 C15 C16 C18 -173.4(12) . . . . ?
C13 C15 C16 C18 -1.1(19) . . . . ?
C14 C15 C16 C17 -3.4(19) . . . . ?
C13 C15 C16 C17 168.8(11) . . . . ?
C21 C6 C17 C16 0.1(19) . . . . ?
C55 C6 C17 C16 170.7(12) . . . . ?
C21 C6 C17 C5 -175.9(11) . . . . ?
C55 C6 C17 C5 -5.2(19) . . . . ?
C15 C16 C17 C6 -163.9(12) . . . . ?
C18 C16 C17 C6 6.3(19) . . . . ?
C15 C16 C17 C5 12.3(18) . . . . ?
C18 C16 C17 C5 -177.5(11) . . . . ?
C4 C5 C17 C6 166.5(13) . . . . ?
C4 C5 C17 C16 -9.7(18) . . . . ?
C15 C16 C18 C19 165.7(12) . . . . ?
C17 C16 C18 C19 -4.4(19) . . . . ?
C15 C16 C18 C47 -11.4(19) . . . . ?
C17 C16 C18 C47 178.5(11) . . . . ?
C16 C18 C19 C21 -3.6(19) . . . . ?
C47 C18 C19 C21 173.4(11) . . . . ?
C16 C18 C19 C20 -177.3(12) . . . . ?
C47 C18 C19 C20 -0.4(19) . . . . ?
C8 C9 C20 C19 -3.2(18) . . . . ?
C8 C9 C20 C10 167.4(12) . . . . ?
C18 C19 C20 C9 163.5(12) . . . . ?
C21 C19 C20 C9 -10.2(18) . . . . ?
C18 C19 C20 C10 -7.8(17) . . . . ?
C21 C19 C20 C10 178.5(11) . . . . ?
C11 C10 C20 C9 -161.4(13) . . . . ?
C11 C10 C20 C19 9.4(19) . . . . ?
C8 C7 C21 C6 -173.9(12) . . . . ?
C8 C7 C21 C19 -3.5(18) . . . . ?
C17 C6 C21 C7 161.7(12) . . . . ?
C55 C6 C21 C7 -9.1(19) . . . . ?
C17 C6 C21 C19 -8.4(18) . . . . ?
C55 C6 C21 C19 -179.2(11) . . . . ?
C18 C19 C21 C7 -160.6(12) . . . . ?
C20 C19 C21 C7 13.1(17) . . . . ?
C18 C19 C21 C6 10.2(18) . . . . ?
C20 C19 C21 C6 -176.1(11) . . . . ?
C34 C22 C23 C24 -11(2) . . . . ?
C34 C22 C23 C8 150.9(13) . . . . ?
C7 C8 C23 C22 -142.8(13) . . . . ?
C9 C8 C23 C22 20(2) . . . . ?
C7 C8 C23 C24 17.8(19) . . . . ?
C9 C8 C23 C24 -179.2(12) . . . . ?
C22 C23 C24 C36 15.0(19) . . . . ?
C8 C23 C24 C36 -146.3(13) . . . . ?
C36 C25 C26 C37 -4(2) . . . . ?
C42 C28 C29 C30 -10.6(19) . . . . ?
C42 C28 C29 C2 154.4(13) . . . 2 ?
C28 C29 C30 C41 12(2) . . . . ?
C2 C29 C30 C41 -153.3(13) 2 . . . ?
C41 C31 C32 C43 -2(2) . . . . ?
C43 C33 C34 C35 -12.7(18) . . . . ?
C51 C33 C34 C35 -177.7(11) . . . . ?
C43 C33 C34 C22 160.0(13) . . . . ?
C51 C33 C34 C22 -5.0(19) . . . . ?
C23 C22 C34 C35 -1(2) . . . . ?
C23 C22 C34 C33 -174.2(13) . . . . ?
C33 C34 C35 C38 11.2(18) . . . . ?
C22 C34 C35 C38 -162.1(12) . . . . ?
C33 C34 C35 C36 -176.6(11) . . . . ?
C22 C34 C35 C36 10.1(17) . . . . ?
C23 C24 C36 C25 167.1(12) . . . . ?
C23 C24 C36 C35 -6.8(19) . . . . ?
C26 C25 C36 C24 -163.8(13) . . . . ?
C26 C25 C36 C35 10.2(19) . . . . ?
C38 C35 C36 C24 166.0(12) . . . . ?
C34 C35 C36 C24 -6.2(18) . . . . ?
C38 C35 C36 C25 -8.3(18) . . . . ?
C34 C35 C36 C25 179.6(11) . . . . ?
C61 C27 C37 C26 -0.8(19) . . . . ?
C42 C27 C37 C26 -177.0(12) . . . . ?
C61 C27 C37 C38 173.9(12) . . . . ?
C42 C27 C37 C38 -2.3(18) . . . . ?
C25 C26 C37 C27 169.5(13) . . . . ?
C25 C26 C37 C38 -5.1(19) . . . . ?
C34 C35 C38 C39 -4(2) . . . . ?
C36 C35 C38 C39 -175.7(12) . . . . ?
C34 C35 C38 C37 172.0(12) . . . . ?
C36 C35 C38 C37 0.0(19) . . . . ?
C27 C37 C38 C39 7.7(18) . . . . ?
C26 C37 C38 C39 -177.5(12) . . . . ?
C27 C37 C38 C35 -168.1(12) . . . . ?
C26 C37 C38 C35 6.8(18) . . . . ?
C35 C38 C39 C40 169.7(12) . . . . ?
C37 C38 C39 C40 -6.0(19) . . . . ?
C35 C38 C39 C43 -2(2) . . . . ?
C37 C38 C39 C43 -178.0(11) . . . . ?
C38 C39 C40 C41 -173.6(13) . . . . ?
C43 C39 C40 C41 -1.5(19) . . . . ?
C38 C39 C40 C42 -1.1(19) . . . . ?
C43 C39 C40 C42 171.0(12) . . . . ?
C29 C30 C41 C40 -2(2) . . . . ?
C29 C30 C41 C31 169.8(13) . . . . ?
C39 C40 C41 C30 163.1(13) . . . . ?
C42 C40 C41 C30 -9.4(19) . . . . ?
C39 C40 C41 C31 -9.0(19) . . . . ?
C42 C40 C41 C31 178.4(11) . . . . ?
C32 C31 C41 C30 -161.4(14) . . . . ?
C32 C31 C41 C40 10.4(19) . . . . ?
C29 C28 C42 C27 -169.3(12) . . . . ?
C29 C28 C42 C40 -0.6(19) . . . . ?
C61 C27 C42 C28 -12.1(19) . . . . ?
C37 C27 C42 C28 164.1(12) . . . . ?
C61 C27 C42 C40 179.1(11) . . . . ?
C37 C27 C42 C40 -4.6(19) . . . . ?
C39 C40 C42 C28 -162.6(12) . . . . ?
C41 C40 C42 C28 10.4(18) . . . . ?
C39 C40 C42 C27 6.4(18) . . . . ?
C41 C40 C42 C27 179.4(11) . . . . ?
C34 C33 C43 C39 7.0(19) . . . . ?
C51 C33 C43 C39 171.3(13) . . . . ?
C34 C33 C43 C32 -175.5(12) . . . . ?
C51 C33 C43 C32 -11(2) . . . . ?
C38 C39 C43 C33 1(2) . . . . ?
C40 C39 C43 C33 -171.8(12) . . . . ?
C38 C39 C43 C32 -176.9(12) . . . . ?
C40 C39 C43 C32 10.7(18) . . . . ?
C31 C32 C43 C33 173.1(12) . . . . ?
C31 C32 C43 C39 -9(2) . . . . ?
C13 C12 C47 C18 -8(2) . . . . ?
C67 C12 C47 C18 171.5(12) . . . . ?
C13 C12 C47 C11 -175.5(12) . . . . ?
C67 C12 C47 C11 4(2) . . . . ?
C19 C18 C47 C12 -161.1(13) . . . . ?
C16 C18 C47 C12 15.9(18) . . . . ?
C19 C18 C47 C11 7.3(18) . . . . ?
C16 C18 C47 C11 -175.7(11) . . . . ?
C10 C11 C47 C12 162.2(13) . . . . ?
C10 C11 C47 C18 -5.8(19) . . . . ?
C45 Si2 C48 C46 164.9(12) . . . . ?
C49 Si2 C48 C46 45.9(17) . . . . ?
C53 Si2 C48 C46 -77.3(16) . . . . ?
C45 Si2 C48 C52 35.6(15) . . . . ?
C49 Si2 C48 C52 -83.4(15) . . . . ?
C53 Si2 C48 C52 153.4(13) . . . . ?
C48 Si2 C49 C54 52.3(18) . . . . ?
C45 Si2 C49 C54 -68.5(17) . . . . ?
C53 Si2 C49 C54 177.2(16) . . . . ?
C48 Si2 C49 C69 176.4(14) . . . . ?
C45 Si2 C49 C69 55.6(16) . . . . ?
C48 Si2 C53 C70 64.4(19) . . . . ?
C45 Si2 C53 C70 -175.1(16) . . . . ?
C49 Si2 C53 C70 -60(2) . . . . ?
C48 Si2 C53 C50 -54.7(17) . . . . ?
C45 Si2 C53 C50 65.7(16) . . . . ?
C56 Si3 C57 C60 178.8(10) . . . . ?
C65 Si3 C57 C60 60.2(12) . . . . ?
C63 Si3 C57 C60 -65.8(12) . . . . ?
C56 Si3 C57 C58 -54.8(11) . . . . ?
C65 Si3 C57 C58 -173.4(11) . . . . ?
C63 Si3 C57 C58 60.6(12) . . . . ?
C89 Si4 C59 C61 -150(7) . . . . ?
C90 Si4 C59 C61 68(7) . . . . ?
C56 Si3 C63 C66 -34.8(18) . . . . ?
C65 Si3 C63 C66 83.7(18) . . . . ?
C57 Si3 C63 C66 -151.4(16) . . . . ?
C56 Si3 C63 C64 -161.1(12) . . . . ?
C65 Si3 C63 C64 -42.5(15) . . . . ?
C57 Si3 C63 C64 82.3(14) . . . . ?
C56 Si3 C65 C62 -65.4(13) . . . . ?
C57 Si3 C65 C62 52.8(14) . . . . ?
C63 Si3 C65 C62 177.5(11) . . . . ?
C56 Si3 C65 C68 60.6(14) . . . . ?
C57 Si3 C65 C68 178.8(12) . . . . ?
C79 Si1 C71 C74 -95(2) . . . . ?
C81 Si1 C71 C74 49(3) . . . . ?
C44 Si1 C71 C74 159(2) . . . . ?
C73 Si1 C71 C74 -84(3) . . . . ?
C72 Si1 C71 C74 43(3) . . . . ?
C83 Si1 C71 C74 9(5) . . . . ?
C79 Si1 C71 C75 140(3) . . . . ?
C81 Si1 C71 C75 -76(3) . . . . ?
C44 Si1 C71 C75 34(3) . . . . ?
C73 Si1 C71 C75 151(3) . . . . ?
C72 Si1 C71 C75 -82(3) . . . . ?
C83 Si1 C71 C75 -116(4) . . . . ?
C79 Si1 C72 C84 154(3) . . . . ?
C81 Si1 C72 C84 53(3) . . . . ?
C44 Si1 C72 C84 -55(3) . . . . ?
C73 Si1 C72 C84 178(3) . . . . ?
C71 Si1 C72 C84 58(3) . . . . ?
C83 Si1 C72 C84 -143(3) . . . . ?
C79 Si1 C72 C82 -84(3) . . . . ?
C81 Si1 C72 C82 175(3) . . . . ?
C44 Si1 C72 C82 67(2) . . . . ?
C73 Si1 C72 C82 -60(3) . . . . ?
C71 Si1 C72 C82 -180(2) . . . . ?
C83 Si1 C72 C82 -21(2) . . . . ?
C79 Si1 C73 C78 -53(4) . . . . ?
C81 Si1 C73 C78 -117(3) . . . . ?
C44 Si1 C73 C78 37(4) . . . . ?
C72 Si1 C73 C78 162(3) . . . . ?
C71 Si1 C73 C78 -74(3) . . . . ?
C83 Si1 C73 C78 135(4) . . . . ?
C79 Si1 C73 C76 66(4) . . . . ?
C81 Si1 C73 C76 1(5) . . . . ?
C44 Si1 C73 C76 155(3) . . . . ?
C72 Si1 C73 C76 -79(4) . . . . ?
C71 Si1 C73 C76 45(3) . . . . ?
C83 Si1 C73 C76 -107(3) . . . . ?
C81 Si1 C79 C91 180(3) . . . . ?
C44 Si1 C79 C91 -53(3) . . . . ?
C73 Si1 C79 C91 48(4) . . . . ?
C72 Si1 C79 C91 99(3) . . . . ?
C71 Si1 C79 C91 -152(3) . . . . ?
C83 Si1 C79 C91 56(3) . . . . ?
C81 Si1 C79 C77 88(3) . . . . ?
C44 Si1 C79 C77 -145(2) . . . . ?
C73 Si1 C79 C77 -44(3) . . . . ?
C72 Si1 C79 C77 7(4) . . . . ?
C71 Si1 C79 C77 116(3) . . . . ?
C83 Si1 C79 C77 -36(3) . . . . ?
C79 Si1 C81 C87 49(3) . . . . ?
C44 Si1 C81 C87 -76(3) . . . . ?
C73 Si1 C81 C87 77(4) . . . . ?
C72 Si1 C81 C87 -177(3) . . . . ?
C71 Si1 C81 C87 9(3) . . . . ?
C83 Si1 C81 C87 171(3) . . . . ?
C79 Si1 C81 C86 -180(2) . . . . ?
C44 Si1 C81 C86 55(3) . . . . ?
C73 Si1 C81 C86 -151(3) . . . . ?
C72 Si1 C81 C86 -45(2) . . . . ?
C71 Si1 C81 C86 141(4) . . . . ?
C83 Si1 C81 C86 -58(3) . . . . ?
C79 Si1 C83 C80 94(3) . . . . ?
C81 Si1 C83 C80 -31(3) . . . . ?
C44 Si1 C83 C80 -152(3) . . . . ?
C73 Si1 C83 C80 98(3) . . . . ?
C72 Si1 C83 C80 -47(3) . . . . ?
C71 Si1 C83 C80 -2(5) . . . . ?
C79 Si1 C83 C85 -144(3) . . . . ?
C81 Si1 C83 C85 90(3) . . . . ?
C44 Si1 C83 C85 -31(3) . . . . ?
C73 Si1 C83 C85 -140(3) . . . . ?
C72 Si1 C83 C85 74(3) . . . . ?
C71 Si1 C83 C85 120(3) . . . . ?
C89 Si4 C88 C97 -40(4) . . . . ?
C90 Si4 C88 C97 85(4) . . . . ?
C59 Si4 C88 C97 -160(3) . . . . ?
C89 Si4 C88 C96 179(3) . . . . ?
C90 Si4 C88 C96 -56(4) . . . . ?
C59 Si4 C88 C96 58(3) . . . . ?
C90 Si4 C89 C93 171(2) . . . . ?
C59 Si4 C89 C93 33(3) . . . . ?
C88 Si4 C89 C93 -75(3) . . . . ?
C90 Si4 C89 C94 61(3) . . . . ?
C59 Si4 C89 C94 -76(2) . . . . ?
C88 Si4 C89 C94 176(2) . . . . ?
C89 Si4 C90 C92 47(4) . . . . ?
C59 Si4 C90 C92 -173(3) . . . . ?
C88 Si4 C90 C92 -62(3) . . . . ?
C89 Si4 C90 C95 162(3) . . . . ?
C59 Si4 C90 C95 -58(3) . . . . ?
C88 Si4 C90 C95 53(3) . . . . ?




_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        16.06
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.093



_database_code_depnum_ccdc_archive 'CCDC 927603'