# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_shelx


# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         24 %     
RESPONSE: Because size of the crystal is too small.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            MolGyro
_chemical_melting_point          '82-83 deg.C'
_chemical_formula_moiety         'C60 H112 Si2'
_chemical_formula_sum            'C60 H112 Si2'
_chemical_formula_weight         889.68

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           triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.308(7)
_cell_length_b                   13.358(7)
_cell_length_c                   18.357(10)
_cell_angle_alpha                76.993(7)
_cell_angle_beta                 87.634(8)
_cell_angle_gamma                86.828(7)
_cell_volume                     2935(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8945
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      24.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            12042
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_sigmaI/netI    0.5585
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         24.00
_reflns_number_total             8945
_reflns_number_gt                2150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0109(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     624
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.3208
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_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
Si01 Si 0.1093(2) 0.42311(17) 0.26370(17) 0.0393(9) Uani 1 1 d . . .
Si02 Si 0.63752(19) 0.31723(16) 0.30443(16) 0.0343(8) Uani 1 1 d . . .
C01 C 0.2557(7) 0.3971(6) 0.2809(5) 0.033(3) Uani 1 1 d . . .
C02 C 0.3354(7) 0.4486(6) 0.2314(6) 0.075(4) Uani 1 1 d . . .
H02 H 0.3122 0.5021 0.1909 0.090 Uiso 1 1 calc R . .
C03 C 0.4456(7) 0.4252(6) 0.2389(6) 0.066(4) Uani 1 1 d . . .
H03 H 0.4950 0.4627 0.2033 0.080 Uiso 1 1 calc R . .
C04 C 0.4860(6) 0.3498(5) 0.2960(5) 0.032(3) Uani 1 1 d . . .
C05 C 0.4096(7) 0.2966(6) 0.3466(5) 0.047(3) Uani 1 1 d . . .
H05 H 0.4329 0.2433 0.3873 0.056 Uiso 1 1 calc R . .
C06 C 0.3003(7) 0.3219(6) 0.3370(5) 0.034(3) Uani 1 1 d . . .
H06 H 0.2511 0.2838 0.3726 0.040 Uiso 1 1 calc R . .
C07 C 0.0447(7) 0.4777(5) 0.3391(5) 0.044(3) Uani 1 1 d . . .
H07A H -0.0340 0.4903 0.3298 0.052 Uiso 1 1 calc R . .
H07B H 0.0525 0.4264 0.3870 0.052 Uiso 1 1 calc R . .
C08 C 0.0920(7) 0.5780(6) 0.3470(5) 0.046(3) Uani 1 1 d . . .
H08A H 0.1706 0.5648 0.3568 0.055 Uiso 1 1 calc R . .
H08B H 0.0855 0.6285 0.2986 0.055 Uiso 1 1 calc R . .
C09 C 0.0393(7) 0.6268(6) 0.4084(5) 0.050(3) Uani 1 1 d . . .
H09A H -0.0380 0.6458 0.3969 0.060 Uiso 1 1 calc R . .
H09B H 0.0414 0.5756 0.4567 0.060 Uiso 1 1 calc R . .
C10 C 0.0963(7) 0.7221(5) 0.4161(5) 0.043(3) Uani 1 1 d . . .
H10A H 0.1733 0.7028 0.4283 0.051 Uiso 1 1 calc R . .
H10B H 0.0952 0.7728 0.3676 0.051 Uiso 1 1 calc R . .
C11 C 0.0434(7) 0.7712(7) 0.4758(5) 0.051(3) Uani 1 1 d . . .
H11A H 0.0356 0.7178 0.5225 0.061 Uiso 1 1 calc R . .
H11B H -0.0305 0.7982 0.4601 0.061 Uiso 1 1 calc R . .
C12 C 0.1084(8) 0.8615(7) 0.4926(6) 0.059(3) Uani 1 1 d . . .
H12A H 0.0737 0.8840 0.5363 0.070 Uiso 1 1 calc R . .
H12B H 0.1837 0.8359 0.5057 0.070 Uiso 1 1 calc R . .
C13 C 0.1120(8) 0.9524(7) 0.4267(6) 0.063(3) Uani 1 1 d . . .
H13A H 0.0367 0.9799 0.4152 0.075 Uiso 1 1 calc R . .
H13B H 0.1432 0.9290 0.3824 0.075 Uiso 1 1 calc R . .
C14 C 0.1808(8) 1.0402(6) 0.4412(6) 0.059(3) Uani 1 1 d . . .
H14A H 0.1724 1.1007 0.3989 0.071 Uiso 1 1 calc R . .
H14B H 0.1518 1.0609 0.4870 0.071 Uiso 1 1 calc R . .
C15 C 0.2999(8) 1.0106(6) 0.4501(6) 0.056(3) Uani 1 1 d . . .
H15A H 0.3079 0.9464 0.4893 0.067 Uiso 1 1 calc R . .
H15B H 0.3355 1.0651 0.4677 0.067 Uiso 1 1 calc R . .
C16 C 0.3597(8) 0.9940(6) 0.3780(6) 0.060(3) Uani 1 1 d . . .
H16A H 0.3167 0.9491 0.3553 0.073 Uiso 1 1 calc R . .
H16B H 0.3638 1.0612 0.3419 0.073 Uiso 1 1 calc R . .
C17 C 0.4738(7) 0.9462(5) 0.3907(6) 0.056(3) Uani 1 1 d . . .
H17A H 0.5112 0.9809 0.4242 0.067 Uiso 1 1 calc R . .
H17B H 0.5150 0.9576 0.3424 0.067 Uiso 1 1 calc R . .
C18 C 0.4743(7) 0.8316(5) 0.4251(5) 0.053(3) Uani 1 1 d . . .
H18A H 0.4330 0.7980 0.3927 0.064 Uiso 1 1 calc R . .
H18B H 0.4356 0.8210 0.4744 0.064 Uiso 1 1 calc R . .
C19 C 0.5869(7) 0.7788(5) 0.4355(5) 0.048(3) Uani 1 1 d . . .
H19A H 0.6318 0.8034 0.3896 0.057 Uiso 1 1 calc R . .
H19B H 0.6213 0.7998 0.4772 0.057 Uiso 1 1 calc R . .
C20 C 0.5881(7) 0.6636(6) 0.4518(6) 0.053(3) Uani 1 1 d . . .
H20A H 0.5464 0.6388 0.4991 0.063 Uiso 1 1 calc R . .
H20B H 0.5503 0.6426 0.4114 0.063 Uiso 1 1 calc R . .
C21 C 0.6995(6) 0.6118(5) 0.4583(5) 0.047(3) Uani 1 1 d . . .
H21A H 0.7312 0.6215 0.5048 0.056 Uiso 1 1 calc R . .
H21B H 0.7456 0.6472 0.4158 0.056 Uiso 1 1 calc R . .
C22 C 0.7061(7) 0.4972(6) 0.4595(5) 0.045(3) Uani 1 1 d . . .
H22A H 0.7820 0.4705 0.4694 0.054 Uiso 1 1 calc R . .
H22B H 0.6593 0.4615 0.5014 0.054 Uiso 1 1 calc R . .
C23 C 0.6728(7) 0.4716(6) 0.3899(6) 0.043(3) Uani 1 1 d . . .
H23A H 0.7166 0.5108 0.3476 0.052 Uiso 1 1 calc R . .
H23B H 0.5956 0.4948 0.3816 0.052 Uiso 1 1 calc R . .
C24 C 0.6856(6) 0.3552(5) 0.3887(5) 0.040(3) Uani 1 1 d . . .
H24A H 0.6457 0.3161 0.4330 0.048 Uiso 1 1 calc R . .
H24B H 0.7636 0.3335 0.3943 0.048 Uiso 1 1 calc R . .
C25 C 0.0487(7) 0.2982(5) 0.2595(5) 0.049(3) Uani 1 1 d . . .
H25A H 0.0401 0.2565 0.3111 0.059 Uiso 1 1 calc R . .
H25B H -0.0249 0.3135 0.2388 0.059 Uiso 1 1 calc R . .
C26 C 0.1137(7) 0.2350(6) 0.2136(5) 0.052(3) Uani 1 1 d . . .
H26A H 0.1903 0.2300 0.2290 0.062 Uiso 1 1 calc R . .
H26B H 0.1123 0.2729 0.1606 0.062 Uiso 1 1 calc R . .
C27 C 0.0783(7) 0.1279(5) 0.2176(5) 0.041(3) Uani 1 1 d . . .
H27A H 0.0081 0.1329 0.1923 0.050 Uiso 1 1 calc R . .
H27B H 0.0652 0.0943 0.2709 0.050 Uiso 1 1 calc R . .
C28 C 0.1572(7) 0.0601(6) 0.1834(6) 0.054(3) Uani 1 1 d . A .
H28A H 0.1585 0.0861 0.1285 0.065 Uiso 1 1 calc R . .
H28B H 0.2309 0.0669 0.2009 0.065 Uiso 1 1 calc R . .
C29 C 0.1344(9) -0.0509(7) 0.2001(6) 0.082(4) Uani 1 1 d . . .
H29A H 0.0588 -0.0532 0.1842 0.098 Uiso 0.492(18) 1 calc PR A 1
H29B H 0.1317 -0.0724 0.2553 0.098 Uiso 0.492(18) 1 calc PR A 1
H29C H 0.0736 -0.0615 0.1706 0.098 Uiso 0.508(18) 1 d PR A 2
H29D H 0.1191 -0.0757 0.2537 0.098 Uiso 0.508(18) 1 d PR A 2
C30 C 0.1961(18) -0.1380(19) 0.1742(13) 0.030(7) Uani 0.492(18) 1 d PU A 1
H30A H 0.2040 -0.1236 0.1190 0.036 Uiso 0.492(18) 1 calc PR A 1
H30B H 0.1600 -0.2038 0.1923 0.036 Uiso 0.492(18) 1 calc PR A 1
C31 C 0.3104(17) -0.1395(16) 0.2120(13) 0.036(7) Uani 0.492(18) 1 d P A 1
H31A H 0.3466 -0.0747 0.1902 0.043 Uiso 0.492(18) 1 calc PR A 1
H31B H 0.2987 -0.1441 0.2663 0.043 Uiso 0.492(18) 1 calc PR A 1
C32 C 0.385(2) -0.2329(17) 0.1995(16) 0.049(8) Uani 0.492(18) 1 d PU A 1
H32A H 0.3542 -0.2978 0.2271 0.059 Uiso 0.492(18) 1 calc PR A 1
H32B H 0.3893 -0.2336 0.1456 0.059 Uiso 0.492(18) 1 calc PR A 1
C33 C 0.4991(19) -0.2260(17) 0.2264(15) 0.039(7) Uani 0.492(18) 1 d P A 1
H33A H 0.5274 -0.1591 0.2000 0.047 Uiso 0.492(18) 1 calc PR A 1
H33B H 0.4935 -0.2258 0.2804 0.047 Uiso 0.492(18) 1 calc PR A 1
C34 C 0.581(3) -0.309(2) 0.2161(16) 0.043(9) Uani 0.492(18) 1 d PU A 1
H34A H 0.5823 -0.3141 0.1631 0.052 Uiso 0.492(18) 1 calc PR A 1
H34B H 0.5572 -0.3756 0.2468 0.052 Uiso 0.492(18) 1 calc PR A 1
C35 C 0.6973(17) -0.2920(19) 0.2377(17) 0.047(8) Uani 0.492(18) 1 d P A 1
H35A H 0.6939 -0.2759 0.2878 0.057 Uiso 0.492(18) 1 calc PR A 1
H35B H 0.7419 -0.3568 0.2412 0.057 Uiso 0.492(18) 1 calc PR A 1
C36 C 0.752(2) -0.2093(17) 0.1850(14) 0.057(9) Uani 0.492(18) 1 d PD A 1
H36A H 0.7798 -0.2321 0.1398 0.068 Uiso 0.492(18) 1 calc PR A 1
H36B H 0.7022 -0.1477 0.1699 0.068 Uiso 0.492(18) 1 calc PR A 1
C130 C 0.249(2) -0.1054(17) 0.1733(16) 0.044(7) Uani 0.508(18) 1 d P A 2
H13C H 0.2475 -0.1030 0.1191 0.053 Uiso 0.508(18) 1 calc PR A 2
H13D H 0.3114 -0.0669 0.1824 0.053 Uiso 0.508(18) 1 calc PR A 2
C131 C 0.2612(18) -0.2126(16) 0.2149(12) 0.057(8) Uani 0.508(18) 1 d P A 2
H13E H 0.1911 -0.2461 0.2164 0.069 Uiso 0.508(18) 1 calc PR A 2
H13F H 0.2806 -0.2144 0.2670 0.069 Uiso 0.508(18) 1 calc PR A 2
C132 C 0.3501(18) -0.2722(16) 0.1781(15) 0.058(8) Uani 0.508(18) 1 d PU A 2
H13G H 0.3468 -0.3465 0.2010 0.070 Uiso 0.508(18) 1 calc PR A 2
H13H H 0.3358 -0.2620 0.1242 0.070 Uiso 0.508(18) 1 calc PR A 2
C133 C 0.465(2) -0.237(2) 0.1870(17) 0.049(8) Uani 0.508(18) 1 d PU A 2
H13I H 0.4752 -0.1712 0.1507 0.059 Uiso 0.508(18) 1 calc PR A 2
H13J H 0.4689 -0.2240 0.2378 0.059 Uiso 0.508(18) 1 calc PR A 2
C134 C 0.555(2) -0.309(2) 0.1764(17) 0.047(8) Uani 0.508(18) 1 d P A 2
H13K H 0.5431 -0.3330 0.1301 0.056 Uiso 0.508(18) 1 calc PR A 2
H13L H 0.5525 -0.3705 0.2185 0.056 Uiso 0.508(18) 1 calc PR A 2
C135 C 0.6659(18) -0.2715(14) 0.1712(16) 0.044(7) Uani 0.508(18) 1 d P A 2
H13M H 0.6737 -0.2209 0.1229 0.053 Uiso 0.508(18) 1 calc PR A 2
H13N H 0.7180 -0.3301 0.1693 0.053 Uiso 0.508(18) 1 calc PR A 2
C136 C 0.7009(19) -0.2204(16) 0.2341(17) 0.048(8) Uani 0.508(18) 1 d PDU A 2
H13O H 0.6874 -0.2677 0.2831 0.058 Uiso 0.508(18) 1 calc PR A 2
H13P H 0.6551 -0.1567 0.2327 0.058 Uiso 0.508(18) 1 calc PR A 2
C37 C 0.8344(11) -0.1907(7) 0.2266(7) 0.095(5) Uani 1 1 d D . .
H37A H 0.8887 -0.1592 0.1882 0.114 Uiso 0.492(18) 1 calc PR A 1
H37B H 0.8656 -0.2605 0.2481 0.114 Uiso 0.492(18) 1 calc PR A 1
H37C H 0.8805 -0.2536 0.2345 0.114 Uiso 0.508(18) 1 d PR A 2
H37D H 0.8503 -0.1459 0.1773 0.114 Uiso 0.508(18) 1 d PR A 2
C38 C 0.8469(7) -0.1348(6) 0.2883(5) 0.049(3) Uani 1 1 d . A .
H38A H 0.9254 -0.1323 0.2973 0.059 Uiso 1 1 calc R . .
H38B H 0.8124 -0.1741 0.3348 0.059 Uiso 1 1 calc R . .
C39 C 0.7966(6) -0.0250(5) 0.2712(5) 0.038(3) Uani 1 1 d . . .
H39A H 0.8288 0.0143 0.2238 0.046 Uiso 1 1 calc R A .
H39B H 0.7173 -0.0269 0.2648 0.046 Uiso 1 1 calc R . .
C40 C 0.8159(6) 0.0287(5) 0.3334(5) 0.039(3) Uani 1 1 d . A .
H40A H 0.8939 0.0192 0.3456 0.046 Uiso 1 1 calc R . .
H40B H 0.7735 -0.0045 0.3785 0.046 Uiso 1 1 calc R . .
C41 C 0.7842(6) 0.1455(5) 0.3143(5) 0.041(3) Uani 1 1 d . . .
H41A H 0.8187 0.1774 0.3508 0.050 Uiso 1 1 calc R A .
H41B H 0.8161 0.1756 0.2643 0.050 Uiso 1 1 calc R . .
C42 C 0.6649(6) 0.1760(5) 0.3139(5) 0.035(3) Uani 1 1 d . A .
H42A H 0.6299 0.1387 0.3610 0.042 Uiso 1 1 calc R . .
H42B H 0.6316 0.1547 0.2720 0.042 Uiso 1 1 calc R . .
C43 C 0.0940(6) 0.5177(6) 0.1722(5) 0.045(3) Uani 1 1 d . . .
H43A H 0.1373 0.5777 0.1732 0.054 Uiso 1 1 calc R . .
H43B H 0.1263 0.4855 0.1323 0.054 Uiso 1 1 calc R . .
C44 C -0.0217(6) 0.5569(6) 0.1509(5) 0.049(3) Uani 1 1 d . . .
H44A H -0.0665 0.4970 0.1530 0.059 Uiso 1 1 calc R . .
H44B H -0.0524 0.5940 0.1886 0.059 Uiso 1 1 calc R . .
C45 C -0.0312(7) 0.6275(7) 0.0745(6) 0.057(3) Uani 1 1 d . . .
H45A H -0.0085 0.5880 0.0363 0.069 Uiso 1 1 calc R . .
H45B H -0.1087 0.6500 0.0667 0.069 Uiso 1 1 calc R . .
C46 C 0.0344(7) 0.7200(6) 0.0623(5) 0.050(3) Uani 1 1 d . . .
H46A H 0.1126 0.6980 0.0642 0.060 Uiso 1 1 calc R . .
H46B H 0.0177 0.7558 0.1035 0.060 Uiso 1 1 calc R . .
C47 C 0.0132(7) 0.7958(6) -0.0128(6) 0.062(3) Uani 1 1 d . . .
H47A H 0.0306 0.7605 -0.0541 0.074 Uiso 1 1 calc R . .
H47B H -0.0650 0.8178 -0.0150 0.074 Uiso 1 1 calc R . .
C48 C 0.0813(8) 0.8906(6) -0.0234(6) 0.060(3) Uani 1 1 d . . .
H48A H 0.0774 0.9159 0.0234 0.072 Uiso 1 1 calc R . .
H48B H 0.0497 0.9456 -0.0634 0.072 Uiso 1 1 calc R . .
C49 C 0.2036(8) 0.8690(6) -0.0444(5) 0.058(3) Uani 1 1 d . . .
H49A H 0.2336 0.8104 -0.0063 0.069 Uiso 1 1 calc R . .
H49B H 0.2077 0.8485 -0.0931 0.069 Uiso 1 1 calc R . .
C50 C 0.2732(9) 0.9595(6) -0.0497(6) 0.065(3) Uani 1 1 d . . .
H50A H 0.2352 1.0211 -0.0802 0.078 Uiso 1 1 calc R . .
H50B H 0.2795 0.9717 0.0011 0.078 Uiso 1 1 calc R . .
C51 C 0.3856(10) 0.9500(7) -0.0826(7) 0.087(4) Uani 1 1 d . . .
H51A H 0.4245 1.0126 -0.0817 0.105 Uiso 1 1 calc R . .
H51B H 0.3802 0.9460 -0.1356 0.105 Uiso 1 1 calc R . .
C52 C 0.4507(8) 0.8577(7) -0.0422(7) 0.084(4) Uani 1 1 d . . .
H52A H 0.4147 0.7947 -0.0460 0.101 Uiso 1 1 calc R . .
H52B H 0.4525 0.8591 0.0114 0.101 Uiso 1 1 calc R . .
C53 C 0.5703(9) 0.8532(7) -0.0746(7) 0.092(4) Uani 1 1 d . . .
H53A H 0.6076 0.9141 -0.0679 0.110 Uiso 1 1 calc R . .
H53B H 0.5683 0.8564 -0.1289 0.110 Uiso 1 1 calc R . .
C54 C 0.6375(9) 0.7531(9) -0.0361(7) 0.107(5) Uani 1 1 d . . .
H54A H 0.7160 0.7637 -0.0475 0.128 Uiso 1 1 calc R . .
H54B H 0.6259 0.7416 0.0188 0.128 Uiso 1 1 calc R . .
C55 C 0.6093(10) 0.6651(8) -0.0593(7) 0.097(5) Uani 1 1 d . . .
H55A H 0.6136 0.6793 -0.1146 0.116 Uiso 1 1 calc R . .
H55B H 0.5329 0.6505 -0.0433 0.116 Uiso 1 1 calc R . .
C56 C 0.6838(8) 0.5671(7) -0.0275(6) 0.072(4) Uani 1 1 d . . .
H56A H 0.6747 0.5160 -0.0581 0.086 Uiso 1 1 calc R . .
H56B H 0.7606 0.5867 -0.0338 0.086 Uiso 1 1 calc R . .
C57 C 0.6638(8) 0.5181(6) 0.0501(7) 0.071(4) Uani 1 1 d . . .
H57A H 0.5848 0.5083 0.0589 0.085 Uiso 1 1 calc R . .
H57B H 0.6859 0.5636 0.0820 0.085 Uiso 1 1 calc R . .
C58 C 0.7288(9) 0.4084(6) 0.0737(6) 0.073(4) Uani 1 1 d . . .
H58A H 0.7194 0.3683 0.0354 0.087 Uiso 1 1 calc R . .
H58B H 0.8074 0.4194 0.0758 0.087 Uiso 1 1 calc R . .
C59 C 0.6891(7) 0.3483(6) 0.1485(5) 0.045(3) Uani 1 1 d . . .
H59A H 0.7232 0.2780 0.1558 0.054 Uiso 1 1 calc R . .
H59B H 0.6097 0.3420 0.1456 0.054 Uiso 1 1 calc R . .
C60 C 0.7080(6) 0.3874(5) 0.2193(5) 0.036(3) Uani 1 1 d . . .
H60A H 0.6836 0.4609 0.2104 0.044 Uiso 1 1 calc R . .
H60B H 0.7871 0.3828 0.2280 0.044 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
Si01 C07 1.838(8) . ?
Si01 C01 1.843(9) . ?
Si01 C43 1.870(8) . ?
Si01 C25 1.883(8) . ?
Si02 C60 1.842(8) . ?
Si02 C24 1.861(9) . ?
Si02 C42 1.869(6) . ?
Si02 C04 1.896(8) . ?
C01 C06 1.376(10) . ?
C01 C02 1.407(11) . ?
C02 C03 1.380(11) . ?
C02 H02 0.9500 . ?
C03 C04 1.368(11) . ?
C03 H03 0.9500 . ?
C04 C05 1.400(10) . ?
C05 C06 1.377(10) . ?
C05 H05 0.9500 . ?
C06 H06 0.9500 . ?
C07 C08 1.529(10) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C08 C09 1.529(10) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C09 C10 1.523(10) . ?
C09 H09A 0.9900 . ?
C09 H09B 0.9900 . ?
C10 C11 1.508(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.576(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.560(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.503(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.542(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.500(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.498(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.523(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.474(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.559(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.502(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.485(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.51(2) . ?
C29 C130 1.66(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9748 . ?
C29 H29D 0.9795 . ?
C30 C31 1.59(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.56(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.52(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.50(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.55(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.47(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.36(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C130 C131 1.47(3) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.54(3) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 C133 1.54(3) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.47(4) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 C135 1.47(4) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C136 1.55(4) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C136 C37 1.70(2) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C37 C38 1.507(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9742 . ?
C37 H37D 0.9857 . ?
C38 C39 1.530(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.511(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.551(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.501(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.508(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.483(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.538(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.566(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.504(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.496(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.497(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.567(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.572(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.402(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.569(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.444(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.608(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.503(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.535(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
C07 Si01 C01 109.4(4) . . ?
C07 Si01 C43 109.6(4) . . ?
C01 Si01 C43 108.3(4) . . ?
C07 Si01 C25 111.3(4) . . ?
C01 Si01 C25 107.9(3) . . ?
C43 Si01 C25 110.2(4) . . ?
C60 Si02 C24 110.7(4) . . ?
C60 Si02 C42 109.3(4) . . ?
C24 Si02 C42 109.3(4) . . ?
C60 Si02 C04 108.6(4) . . ?
C24 Si02 C04 109.0(4) . . ?
C42 Si02 C04 109.9(3) . . ?
C06 C01 C02 112.3(8) . . ?
C06 C01 Si01 125.8(6) . . ?
C02 C01 Si01 121.6(7) . . ?
C03 C02 C01 123.3(9) . . ?
C03 C02 H02 118.4 . . ?
C01 C02 H02 118.4 . . ?
C04 C03 C02 122.2(9) . . ?
C04 C03 H03 118.9 . . ?
C02 C03 H03 118.9 . . ?
C03 C04 C05 116.5(8) . . ?
C03 C04 Si02 121.6(7) . . ?
C05 C04 Si02 121.9(7) . . ?
C06 C05 C04 119.6(9) . . ?
C06 C05 H05 120.2 . . ?
C04 C05 H05 120.2 . . ?
C01 C06 C05 126.1(8) . . ?
C01 C06 H06 116.9 . . ?
C05 C06 H06 116.9 . . ?
C08 C07 Si01 114.2(5) . . ?
C08 C07 H07A 108.7 . . ?
Si01 C07 H07A 108.7 . . ?
C08 C07 H07B 108.7 . . ?
Si01 C07 H07B 108.7 . . ?
H07A C07 H07B 107.6 . . ?
C09 C08 C07 115.8(7) . . ?
C09 C08 H08A 108.3 . . ?
C07 C08 H08A 108.3 . . ?
C09 C08 H08B 108.3 . . ?
C07 C08 H08B 108.3 . . ?
H08A C08 H08B 107.4 . . ?
C10 C09 C08 112.3(7) . . ?
C10 C09 H09A 109.1 . . ?
C08 C09 H09A 109.1 . . ?
C10 C09 H09B 109.1 . . ?
C08 C09 H09B 109.1 . . ?
H09A C09 H09B 107.9 . . ?
C11 C10 C09 112.4(7) . . ?
C11 C10 H10A 109.1 . . ?
C09 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C09 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 114.0(7) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.2(8) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 112.7(9) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.6(7) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 114.2(9) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 113.4(9) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 112.5(7) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 114.6(7) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.6(7) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 114.5(7) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 116.3(7) . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 114.5(8) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 114.9(7) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 Si02 116.8(6) . . ?
C23 C24 H24A 108.1 . . ?
Si02 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
Si02 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 Si01 114.9(6) . . ?
C26 C25 H25A 108.5 . . ?
Si01 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
Si01 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 117.1(7) . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
C27 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 115.4(7) . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 116.0(8) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 129.1(11) . . ?
C28 C29 C130 103.3(11) . . ?
C28 C29 H29A 105.0 . . ?
C30 C29 H29A 105.0 . . ?
C130 C29 H29A 130.1 . . ?
C28 C29 H29B 105.0 . . ?
C30 C29 H29B 105.0 . . ?
C130 C29 H29B 105.3 . . ?
H29A C29 H29B 105.9 . . ?
C28 C29 H29C 109.6 . . ?
C130 C29 H29C 111.0 . . ?
H29B C29 H29C 121.1 . . ?
C28 C29 H29D 110.1 . . ?
C30 C29 H29D 106.3 . . ?
C130 C29 H29D 111.3 . . ?
H29A C29 H29D 96.2 . . ?
H29C C29 H29D 111.3 . . ?
C29 C30 C31 101.7(17) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?
C32 C31 C30 110.9(17) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 110.5(16) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 116.4(19) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 114(2) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 114(2) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 102(2) . . ?
C37 C36 H36A 111.4 . . ?
C35 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
C35 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C35 C36 H37D 141.3 . . ?
H36A C36 H37D 86.8 . . ?
H36B C36 H37D 92.5 . . ?
C131 C130 C29 110.3(19) . . ?
C131 C130 H13C 109.6 . . ?
C29 C130 H13C 109.6 . . ?
C131 C130 H13D 109.6 . . ?
C29 C130 H13D 109.6 . . ?
H13C C130 H13D 108.1 . . ?
C130 C131 C132 111.1(18) . . ?
C130 C131 H13E 109.4 . . ?
C132 C131 H13E 109.4 . . ?
C130 C131 H13F 109.4 . . ?
C132 C131 H13F 109.4 . . ?
H13E C131 H13F 108.0 . . ?
C133 C132 C131 112(2) . . ?
C133 C132 H13G 109.1 . . ?
C131 C132 H13G 109.1 . . ?
C133 C132 H13H 109.1 . . ?
C131 C132 H13H 109.1 . . ?
H13G C132 H13H 107.9 . . ?
C134 C133 C132 116(2) . . ?
C134 C133 H13I 108.3 . . ?
C132 C133 H13I 108.3 . . ?
C134 C133 H13J 108.3 . . ?
C132 C133 H13J 108.3 . . ?
H13I C133 H13J 107.4 . . ?
C133 C134 C135 117(2) . . ?
C133 C134 H13K 108.0 . . ?
C135 C134 H13K 108.0 . . ?
C133 C134 H13L 108.0 . . ?
C135 C134 H13L 108.0 . . ?
H13K C134 H13L 107.2 . . ?
C134 C135 C136 118(2) . . ?
C134 C135 H13M 107.9 . . ?
C136 C135 H13M 107.9 . . ?
C134 C135 H13N 107.9 . . ?
C136 C135 H13N 107.9 . . ?
H13M C135 H13N 107.2 . . ?
C135 C136 C37 113(2) . . ?
C135 C136 H13O 108.9 . . ?
C37 C136 H13O 108.9 . . ?
C135 C136 H13P 108.9 . . ?
C37 C136 H13P 108.9 . . ?
H13O C136 H13P 107.7 . . ?
C36 C37 C38 136.7(15) . . ?
C38 C37 C136 104.0(12) . . ?
C36 C37 H37A 103.0 . . ?
C38 C37 H37A 103.0 . . ?
C136 C37 H37A 139.7 . . ?
C36 C37 H37B 103.0 . . ?
C38 C37 H37B 103.0 . . ?
C136 C37 H37B 97.4 . . ?
H37A C37 H37B 105.1 . . ?
C36 C37 H37C 104.2 . . ?
C38 C37 H37C 110.9 . . ?
C136 C37 H37C 109.7 . . ?
H37A C37 H37C 87.6 . . ?
C38 C37 H37D 111.0 . . ?
C136 C37 H37D 110.2 . . ?
H37B C37 H37D 128.4 . . ?
H37C C37 H37D 110.9 . . ?
C37 C38 C39 113.6(8) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 111.2(7) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C41 114.0(7) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 117.1(6) . . ?
C42 C41 H41A 108.0 . . ?
C40 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
C40 C41 H41B 108.0 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 Si02 113.0(5) . . ?
C41 C42 H42A 109.0 . . ?
Si02 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
Si02 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 Si01 116.5(6) . . ?
C44 C43 H43A 108.2 . . ?
Si01 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
Si01 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 114.9(7) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 114.7(8) . . ?
C46 C45 H45A 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 C47 113.2(8) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 111.9(9) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 113.2(7) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 113.7(7) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 116.0(8) . . ?
C51 C50 H50A 108.3 . . ?
C49 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C50 C51 C52 113.3(8) . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 112.3(8) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 112.9(8) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 113.3(11) . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 113.7(11) . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C57 C56 C55 115.9(9) . . ?
C57 C56 H56A 108.3 . . ?
C55 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 112.3(8) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.6(8) . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 119.6(8) . . ?
C58 C59 H59A 107.4 . . ?
C60 C59 H59A 107.4 . . ?
C58 C59 H59B 107.4 . . ?
C60 C59 H59B 107.4 . . ?
H59A C59 H59B 107.0 . . ?
C59 C60 Si02 114.7(5) . . ?
C59 C60 H60A 108.6 . . ?
Si02 C60 H60A 108.6 . . ?
C59 C60 H60B 108.6 . . ?
Si02 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 988815'
#######################################################################
#
#                 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_shelx



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            MolGyroIsomer
_chemical_melting_point          '82-83 deg.C'
_chemical_formula_moiety         'C60 H112 Si2'
_chemical_formula_sum            'C60 H112 Si2'
_chemical_formula_weight         889.68

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           triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.530(3)
_cell_length_b                   18.768(3)
_cell_length_c                   21.753(4)
_cell_angle_alpha                95.313(2)
_cell_angle_beta                 90.751(3)
_cell_angle_gamma                92.942(2)
_cell_volume                     5897.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2047
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      27.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28912
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.1861
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.18
_reflns_number_total             22201
_reflns_number_gt                8026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22201
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2370
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2645
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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
Si01 Si 0.54165(10) 0.15095(8) -0.05942(6) 0.0450(4) Uani 1 1 d . . .
Si02 Si 0.26582(10) 0.35521(8) 0.11102(6) 0.0460(4) Uani 1 1 d . . .
C01 C 0.4675(3) 0.2125(3) -0.0117(2) 0.0419(12) Uani 1 1 d . . .
C02 C 0.4813(4) 0.2859(3) -0.0020(2) 0.0630(16) Uani 1 1 d . . .
H02 H 0.5323 0.3082 -0.0210 0.076 Uiso 1 1 calc R . .
C03 C 0.4239(4) 0.3287(3) 0.0344(2) 0.0662(17) Uani 1 1 d . . .
H03 H 0.4381 0.3789 0.0402 0.079 Uiso 1 1 calc R . .
C04 C 0.3471(3) 0.3010(3) 0.06258(19) 0.0421(12) Uani 1 1 d . . .
C05 C 0.3346(4) 0.2275(3) 0.0527(3) 0.078(2) Uani 1 1 d . . .
H05 H 0.2836 0.2049 0.0715 0.094 Uiso 1 1 calc R . .
C06 C 0.3912(4) 0.1850(3) 0.0175(3) 0.082(2) Uani 1 1 d . . .
H06 H 0.3777 0.1347 0.0128 0.099 Uiso 1 1 calc R . .
C07 C 0.6320(3) 0.2030(3) -0.0996(2) 0.0525(14) Uani 1 1 d . . .
H07A H 0.6020 0.2253 -0.1335 0.063 Uiso 1 1 calc R . .
H07B H 0.6584 0.2422 -0.0699 0.063 Uiso 1 1 calc R . .
C08 C 0.7117(5) 0.1595(3) -0.1265(3) 0.094(2) Uani 1 1 d . . .
H08A H 0.7362 0.1316 -0.0942 0.113 Uiso 1 1 calc R . .
H08B H 0.6870 0.1251 -0.1607 0.113 Uiso 1 1 calc R . .
C09 C 0.7905(5) 0.2049(4) -0.1507(3) 0.104(3) Uani 1 1 d . . .
H09A H 0.7711 0.2192 -0.1914 0.125 Uiso 1 1 calc R . .
H09B H 0.7992 0.2493 -0.1224 0.125 Uiso 1 1 calc R . .
C10 C 0.8831(5) 0.1722(4) -0.1582(3) 0.104(2) Uani 1 1 d . . .
H10A H 0.8724 0.1243 -0.1810 0.125 Uiso 1 1 calc R . .
H10B H 0.9203 0.2019 -0.1850 0.125 Uiso 1 1 calc R . .
C11 C 0.9400(6) 0.1632(4) -0.1032(3) 0.101(2) Uani 1 1 d . . .
H11A H 0.9104 0.1243 -0.0814 0.121 Uiso 1 1 calc R . .
H11B H 0.9390 0.2079 -0.0752 0.121 Uiso 1 1 calc R . .
C12 C 1.0388(5) 0.1465(5) -0.1134(3) 0.111(3) Uani 1 1 d . . .
H12A H 1.0665 0.1839 -0.1376 0.133 Uiso 1 1 calc R . .
H12B H 1.0388 0.1007 -0.1398 0.133 Uiso 1 1 calc R . .
C13 C 1.1029(7) 0.1404(5) -0.0592(4) 0.133(3) Uani 1 1 d . . .
H13A H 1.1667 0.1389 -0.0745 0.159 Uiso 1 1 calc R . .
H13B H 1.0997 0.1841 -0.0304 0.159 Uiso 1 1 calc R . .
C14 C 1.0849(6) 0.0796(4) -0.0256(3) 0.124(3) Uani 1 1 d . . .
H14A H 1.0912 0.0359 -0.0542 0.149 Uiso 1 1 calc R . .
H14B H 1.0199 0.0796 -0.0125 0.149 Uiso 1 1 calc R . .
C15 C 1.1453(5) 0.0739(4) 0.0311(3) 0.094(2) Uani 1 1 d . . .
H15A H 1.1422 0.0236 0.0414 0.112 Uiso 1 1 calc R . .
H15B H 1.2100 0.0867 0.0212 0.112 Uiso 1 1 calc R . .
C16 C 1.1190(5) 0.1196(4) 0.0844(3) 0.092(2) Uani 1 1 d . . .
H16A H 1.1073 0.1674 0.0712 0.111 Uiso 1 1 calc R . .
H16B H 1.1717 0.1257 0.1141 0.111 Uiso 1 1 calc R . .
C17 C 1.0357(4) 0.0933(4) 0.1174(3) 0.079(2) Uani 1 1 d . . .
H17A H 0.9869 0.0764 0.0865 0.095 Uiso 1 1 calc R . .
H17B H 1.0520 0.0518 0.1397 0.095 Uiso 1 1 calc R . .
C18 C 0.9987(4) 0.1493(3) 0.1625(3) 0.0735(18) Uani 1 1 d . . .
H18A H 1.0497 0.1700 0.1902 0.088 Uiso 1 1 calc R . .
H18B H 0.9764 0.1883 0.1394 0.088 Uiso 1 1 calc R . .
C19 C 0.9222(4) 0.1232(3) 0.2010(3) 0.0753(18) Uani 1 1 d . . .
H19A H 0.8992 0.1648 0.2266 0.090 Uiso 1 1 calc R . .
H19B H 0.9473 0.0905 0.2294 0.090 Uiso 1 1 calc R . .
C20 C 0.8404(4) 0.0840(3) 0.1649(2) 0.0634(16) Uani 1 1 d . . .
H20A H 0.8624 0.0404 0.1418 0.076 Uiso 1 1 calc R . .
H20B H 0.7944 0.0685 0.1948 0.076 Uiso 1 1 calc R . .
C21 C 0.7934(4) 0.1274(3) 0.1201(2) 0.0634(16) Uani 1 1 d . . .
H21A H 0.8404 0.1460 0.0922 0.076 Uiso 1 1 calc R . .
H21B H 0.7674 0.1692 0.1436 0.076 Uiso 1 1 calc R . .
C22 C 0.7166(3) 0.0869(3) 0.0807(2) 0.0487(13) Uani 1 1 d . . .
H22A H 0.7425 0.0457 0.0564 0.058 Uiso 1 1 calc R . .
H22B H 0.6696 0.0677 0.1083 0.058 Uiso 1 1 calc R . .
C23 C 0.6704(3) 0.1326(3) 0.0373(2) 0.0467(13) Uani 1 1 d . . .
H23A H 0.7185 0.1557 0.0128 0.056 Uiso 1 1 calc R . .
H23B H 0.6397 0.1711 0.0620 0.056 Uiso 1 1 calc R . .
C24 C 0.5995(3) 0.0923(2) -0.0071(2) 0.0461(13) Uani 1 1 d . . .
H24A H 0.5519 0.0684 0.0172 0.055 Uiso 1 1 calc R . .
H24B H 0.6303 0.0545 -0.0326 0.055 Uiso 1 1 calc R . .
C25 C 0.2505(4) 0.3117(3) 0.1850(2) 0.0540(14) Uani 1 1 d . . .
H25A H 0.2268 0.2616 0.1741 0.065 Uiso 1 1 calc R . .
H25B H 0.3123 0.3095 0.2043 0.065 Uiso 1 1 calc R . .
C26 C 0.1882(4) 0.3454(3) 0.2333(2) 0.0568(15) Uani 1 1 d . . .
H26A H 0.2078 0.3966 0.2424 0.068 Uiso 1 1 calc R . .
H26B H 0.1244 0.3428 0.2165 0.068 Uiso 1 1 calc R . .
C27 C 0.1893(4) 0.3094(3) 0.2926(2) 0.0630(16) Uani 1 1 d . . .
H27A H 0.2527 0.3146 0.3103 0.076 Uiso 1 1 calc R . .
H27B H 0.1741 0.2576 0.2827 0.076 Uiso 1 1 calc R . .
C28 C 0.1227(4) 0.3384(3) 0.3422(2) 0.0758(19) Uani 1 1 d . . .
H28A H 0.0586 0.3283 0.3265 0.091 Uiso 1 1 calc R . .
H28B H 0.1301 0.3124 0.3794 0.091 Uiso 1 1 calc R . .
C29 C 0.1374(4) 0.4180(3) 0.3605(2) 0.0573(15) Uani 1 1 d . . .
H29A H 0.2040 0.4293 0.3686 0.069 Uiso 1 1 calc R . .
H29B H 0.1186 0.4443 0.3254 0.069 Uiso 1 1 calc R . .
C30 C 0.0850(4) 0.4449(3) 0.4168(2) 0.0705(17) Uani 1 1 d . . .
H30A H 0.0187 0.4311 0.4096 0.085 Uiso 1 1 calc R . .
H30B H 0.1061 0.4203 0.4524 0.085 Uiso 1 1 calc R . .
C31 C 0.0952(4) 0.5246(4) 0.4336(2) 0.0744(18) Uani 1 1 d . . .
H31A H 0.0539 0.5372 0.4683 0.089 Uiso 1 1 calc R . .
H31B H 0.0742 0.5490 0.3979 0.089 Uiso 1 1 calc R . .
C32 C 0.1922(4) 0.5536(3) 0.4519(2) 0.0677(17) Uani 1 1 d . . .
H32A H 0.2134 0.5296 0.4878 0.081 Uiso 1 1 calc R . .
H32B H 0.2338 0.5413 0.4173 0.081 Uiso 1 1 calc R . .
C33 C 0.1997(5) 0.6334(3) 0.4682(3) 0.0779(19) Uani 1 1 d . . .
H33A H 0.1616 0.6447 0.5049 0.094 Uiso 1 1 calc R . .
H33B H 0.1729 0.6567 0.4336 0.094 Uiso 1 1 calc R . .
C34 C 0.2956(5) 0.6659(4) 0.4817(3) 0.088(2) Uani 1 1 d . . .
H34A H 0.3189 0.6478 0.5200 0.105 Uiso 1 1 calc R . .
H34B H 0.2917 0.7184 0.4900 0.105 Uiso 1 1 calc R . .
C35 C 0.3667(4) 0.6515(3) 0.4309(2) 0.0762(18) Uani 1 1 d . . .
H35A H 0.4231 0.6824 0.4415 0.091 Uiso 1 1 calc R . .
H35B H 0.3838 0.6010 0.4302 0.091 Uiso 1 1 calc R . .
C36 C 0.3337(4) 0.6648(3) 0.3675(2) 0.0667(16) Uani 1 1 d . . .
H36A H 0.3086 0.7130 0.3693 0.080 Uiso 1 1 calc R . .
H36B H 0.2829 0.6293 0.3543 0.080 Uiso 1 1 calc R . .
C37 C 0.4089(4) 0.6601(3) 0.3195(2) 0.0671(16) Uani 1 1 d . . .
H37A H 0.4427 0.6162 0.3233 0.080 Uiso 1 1 calc R . .
H37B H 0.4533 0.7019 0.3274 0.080 Uiso 1 1 calc R . .
C38 C 0.3685(4) 0.6585(3) 0.2536(2) 0.0639(16) Uani 1 1 d . . .
H38A H 0.3191 0.6930 0.2536 0.077 Uiso 1 1 calc R . .
H38B H 0.4174 0.6745 0.2259 0.077 Uiso 1 1 calc R . .
C39 C 0.3292(4) 0.5849(3) 0.2282(2) 0.0581(15) Uani 1 1 d . . .
H39A H 0.3787 0.5506 0.2288 0.070 Uiso 1 1 calc R . .
H39B H 0.2803 0.5692 0.2561 0.070 Uiso 1 1 calc R . .
C40 C 0.2895(4) 0.5813(3) 0.1637(2) 0.0564(15) Uani 1 1 d . . .
H40A H 0.3390 0.5943 0.1353 0.068 Uiso 1 1 calc R . .
H40B H 0.2421 0.6172 0.1625 0.068 Uiso 1 1 calc R . .
C41 C 0.2461(4) 0.5079(3) 0.1404(2) 0.0547(14) Uani 1 1 d . . .
H41A H 0.2104 0.5126 0.1020 0.066 Uiso 1 1 calc R . .
H41B H 0.2022 0.4923 0.1715 0.066 Uiso 1 1 calc R . .
C42 C 0.3150(3) 0.4493(2) 0.1271(2) 0.0454(13) Uani 1 1 d . . .
H42A H 0.3579 0.4509 0.1630 0.054 Uiso 1 1 calc R . .
H42B H 0.3519 0.4613 0.0912 0.054 Uiso 1 1 calc R . .
C43 C 0.4648(4) 0.0936(3) -0.1154(2) 0.0529(14) Uani 1 1 d . . .
H43A H 0.5040 0.0632 -0.1427 0.063 Uiso 1 1 calc R . .
H43B H 0.4260 0.0612 -0.0918 0.063 Uiso 1 1 calc R . .
C44 C 0.4013(3) 0.1328(3) -0.1561(2) 0.0507(13) Uani 1 1 d . . .
H44A H 0.3647 0.1657 -0.1293 0.061 Uiso 1 1 calc R . .
H44B H 0.4398 0.1623 -0.1824 0.061 Uiso 1 1 calc R . .
C45 C 0.3360(4) 0.0836(3) -0.1972(2) 0.0549(14) Uani 1 1 d . . .
H45A H 0.2989 0.0532 -0.1709 0.066 Uiso 1 1 calc R . .
H45B H 0.3729 0.0514 -0.2246 0.066 Uiso 1 1 calc R . .
C46 C 0.2708(3) 0.1212(3) -0.2371(2) 0.0500(13) Uani 1 1 d . . .
H46A H 0.3072 0.1526 -0.2630 0.060 Uiso 1 1 calc R . .
H46B H 0.2315 0.1518 -0.2102 0.060 Uiso 1 1 calc R . .
C47 C 0.2091(4) 0.0677(3) -0.2792(2) 0.0540(14) Uani 1 1 d . . .
H47A H 0.2486 0.0334 -0.3021 0.065 Uiso 1 1 calc R . .
H47B H 0.1681 0.0401 -0.2530 0.065 Uiso 1 1 calc R . .
C48 C 0.1501(4) 0.1019(3) -0.3252(2) 0.0520(14) Uani 1 1 d . . .
H48A H 0.1907 0.1340 -0.3480 0.062 Uiso 1 1 calc R . .
H48B H 0.1234 0.0636 -0.3556 0.062 Uiso 1 1 calc R . .
C49 C 0.0728(4) 0.1445(3) -0.2985(2) 0.0533(14) Uani 1 1 d . . .
H49A H 0.0991 0.1853 -0.2705 0.064 Uiso 1 1 calc R . .
H49B H 0.0339 0.1137 -0.2735 0.064 Uiso 1 1 calc R . .
C50 C 0.0120(4) 0.1733(3) -0.3481(2) 0.0561(15) Uani 1 1 d . . .
H50A H 0.0525 0.1978 -0.3768 0.067 Uiso 1 1 calc R . .
H50B H -0.0208 0.1322 -0.3723 0.067 Uiso 1 1 calc R . .
C51 C -0.0586(4) 0.2250(3) -0.3236(2) 0.0599(15) Uani 1 1 d . . .
H51A H -0.0954 0.2028 -0.2918 0.072 Uiso 1 1 calc R . .
H51B H -0.1011 0.2339 -0.3577 0.072 Uiso 1 1 calc R . .
C52 C -0.0149(4) 0.2964(3) -0.2955(2) 0.0587(15) Uani 1 1 d . . .
H52A H 0.0277 0.2873 -0.2616 0.070 Uiso 1 1 calc R . .
H52B H 0.0220 0.3184 -0.3274 0.070 Uiso 1 1 calc R . .
C53 C -0.0829(4) 0.3486(3) -0.2708(2) 0.0637(16) Uani 1 1 d . . .
H53A H -0.1141 0.3293 -0.2353 0.076 Uiso 1 1 calc R . .
H53B H -0.1303 0.3529 -0.3031 0.076 Uiso 1 1 calc R . .
C54 C -0.0406(4) 0.4228(3) -0.2502(2) 0.0699(18) Uani 1 1 d . . .
H54A H -0.0163 0.4444 -0.2870 0.084 Uiso 1 1 calc R . .
H54B H -0.0900 0.4530 -0.2333 0.084 Uiso 1 1 calc R . .
C55 C 0.0359(4) 0.4252(3) -0.2024(2) 0.0606(15) Uani 1 1 d . . .
H55A H 0.0620 0.4751 -0.1952 0.073 Uiso 1 1 calc R . .
H55B H 0.0855 0.3953 -0.2194 0.073 Uiso 1 1 calc R . .
C56 C 0.0078(4) 0.3996(3) -0.1401(2) 0.0669(16) Uani 1 1 d . . .
H56A H -0.0378 0.4317 -0.1207 0.080 Uiso 1 1 calc R . .
H56B H -0.0217 0.3507 -0.1467 0.080 Uiso 1 1 calc R . .
C57 C 0.0905(4) 0.3992(3) -0.0978(2) 0.0643(16) Uani 1 1 d . . .
H57A H 0.1210 0.4479 -0.0936 0.077 Uiso 1 1 calc R . .
H57B H 0.1347 0.3663 -0.1177 0.077 Uiso 1 1 calc R . .
C58 C 0.0710(4) 0.3770(3) -0.0328(2) 0.0614(16) Uani 1 1 d . . .
H58A H 0.0304 0.4114 -0.0110 0.074 Uiso 1 1 calc R . .
H58B H 0.0387 0.3290 -0.0360 0.074 Uiso 1 1 calc R . .
C59 C 0.1614(4) 0.3752(3) 0.0041(2) 0.0601(15) Uani 1 1 d . . .
H59A H 0.2017 0.3418 -0.0192 0.072 Uiso 1 1 calc R . .
H59B H 0.1927 0.4235 0.0063 0.072 Uiso 1 1 calc R . .
C60 C 0.1533(3) 0.3534(3) 0.0684(2) 0.0514(14) Uani 1 1 d . . .
H60A H 0.1243 0.3044 0.0665 0.062 Uiso 1 1 calc R . .
H60B H 0.1120 0.3860 0.0919 0.062 Uiso 1 1 calc R . .
Si03 Si 0.76034(10) 0.64570(8) 0.40059(6) 0.0461(4) Uani 1 1 d . . .
Si04 Si 1.04042(9) 0.87452(7) 0.57159(6) 0.0394(4) Uani 1 1 d . . .
C101 C 0.8411(3) 0.7095(3) 0.44917(19) 0.0397(12) Uani 1 1 d . . .
C102 C 0.9292(3) 0.6932(3) 0.4661(2) 0.0421(12) Uani 1 1 d . . .
H102 H 0.9512 0.6478 0.4521 0.050 Uiso 1 1 calc R . .
C103 C 0.9858(3) 0.7414(3) 0.5028(2) 0.0439(12) Uani 1 1 d . . .
H103 H 1.0454 0.7274 0.5136 0.053 Uiso 1 1 calc R . .
C104 C 0.9604(3) 0.8096(2) 0.52504(19) 0.0368(11) Uani 1 1 d . . .
C105 C 0.8713(3) 0.8253(3) 0.5078(2) 0.0454(13) Uani 1 1 d . . .
H105 H 0.8494 0.8708 0.5216 0.055 Uiso 1 1 calc R . .
C106 C 0.8133(3) 0.7773(3) 0.4713(2) 0.0463(13) Uani 1 1 d . . .
H106 H 0.7533 0.7908 0.4610 0.056 Uiso 1 1 calc R . .
C107 C 0.8141(3) 0.5574(2) 0.3864(2) 0.0487(13) Uani 1 1 d . . .
H10C H 0.8557 0.5597 0.3509 0.058 Uiso 1 1 calc R . .
H10D H 0.8525 0.5501 0.4230 0.058 Uiso 1 1 calc R . .
C108 C 0.7470(4) 0.4925(3) 0.3734(2) 0.0599(15) Uani 1 1 d . . .
H10E H 0.7092 0.4878 0.4104 0.072 Uiso 1 1 calc R . .
H10F H 0.7049 0.5018 0.3393 0.072 Uiso 1 1 calc R . .
C109 C 0.7895(4) 0.4223(3) 0.3566(2) 0.0635(16) Uani 1 1 d . . .
H10G H 0.7421 0.3828 0.3583 0.076 Uiso 1 1 calc R . .
H10H H 0.8388 0.4157 0.3871 0.076 Uiso 1 1 calc R . .
C110 C 0.8297(5) 0.4189(3) 0.2926(3) 0.085(2) Uani 1 1 d . . .
H11C H 0.7825 0.4338 0.2638 0.102 Uiso 1 1 calc R . .
H11D H 0.8826 0.4544 0.2933 0.102 Uiso 1 1 calc R . .
C111 C 0.8602(5) 0.3512(4) 0.2682(3) 0.103(2) Uani 1 1 d . . .
H11E H 0.8061 0.3167 0.2649 0.124 Uiso 1 1 calc R . .
H11F H 0.9035 0.3347 0.2988 0.124 Uiso 1 1 calc R . .
C112 C 0.9069(4) 0.3466(3) 0.2062(3) 0.0816(19) Uani 1 1 d . . .
H11G H 0.9420 0.3027 0.2013 0.098 Uiso 1 1 calc R . .
H11H H 0.9510 0.3884 0.2047 0.098 Uiso 1 1 calc R . .
C113 C 0.8370(5) 0.3454(4) 0.1535(3) 0.096(2) Uani 1 1 d . . .
H11I H 0.7955 0.3019 0.1541 0.116 Uiso 1 1 calc R . .
H11J H 0.7989 0.3875 0.1608 0.116 Uiso 1 1 calc R . .
C114 C 0.8758(5) 0.3459(4) 0.0930(3) 0.102(2) Uani 1 1 d . . .
H11K H 0.9229 0.3096 0.0888 0.122 Uiso 1 1 calc R . .
H11L H 0.9077 0.3933 0.0900 0.122 Uiso 1 1 calc R . .
C115 C 0.8057(6) 0.3308(4) 0.0376(3) 0.104(2) Uani 1 1 d . . .
H11M H 0.8397 0.3113 0.0012 0.125 Uiso 1 1 calc R . .
H11N H 0.7601 0.2929 0.0479 0.125 Uiso 1 1 calc R . .
C116 C 0.7554(6) 0.3916(4) 0.0198(3) 0.104(3) Uani 1 1 d . . .
H11O H 0.7190 0.3753 -0.0181 0.125 Uiso 1 1 calc R . .
H11P H 0.8013 0.4289 0.0089 0.125 Uiso 1 1 calc R . .
C117 C 0.6918(5) 0.4262(4) 0.0653(3) 0.087(2) Uani 1 1 d . . .
H11Q H 0.6514 0.3881 0.0809 0.104 Uiso 1 1 calc R . .
H11R H 0.7293 0.4491 0.1007 0.104 Uiso 1 1 calc R . .
C118 C 0.6326(5) 0.4805(4) 0.0432(3) 0.081(2) Uani 1 1 d . . .
H11S H 0.6720 0.5133 0.0205 0.097 Uiso 1 1 calc R . .
H11T H 0.5876 0.4554 0.0130 0.097 Uiso 1 1 calc R . .
C119 C 0.5804(4) 0.5248(3) 0.0888(2) 0.0691(17) Uani 1 1 d . . .
H11U H 0.5394 0.4927 0.1112 0.083 Uiso 1 1 calc R . .
H11V H 0.5409 0.5556 0.0664 0.083 Uiso 1 1 calc R . .
C120 C 0.6406(4) 0.5723(3) 0.1358(2) 0.0709(18) Uani 1 1 d . . .
H12C H 0.6726 0.5414 0.1627 0.085 Uiso 1 1 calc R . .
H12D H 0.6883 0.5988 0.1135 0.085 Uiso 1 1 calc R . .
C121 C 0.5890(4) 0.6242(3) 0.1747(3) 0.0801(19) Uani 1 1 d . . .
H12E H 0.5411 0.5975 0.1966 0.096 Uiso 1 1 calc R . .
H12F H 0.5570 0.6549 0.1475 0.096 Uiso 1 1 calc R . .
C122 C 0.6479(4) 0.6731(3) 0.2230(2) 0.0744(18) Uani 1 1 d . . .
H12G H 0.7027 0.6928 0.2025 0.089 Uiso 1 1 calc R . .
H12H H 0.6113 0.7139 0.2384 0.089 Uiso 1 1 calc R . .
C123 C 0.6797(4) 0.6358(3) 0.2775(2) 0.0540(14) Uani 1 1 d . . .
H12I H 0.7182 0.5960 0.2623 0.065 Uiso 1 1 calc R . .
H12J H 0.6250 0.6145 0.2971 0.065 Uiso 1 1 calc R . .
C124 C 0.7349(4) 0.6846(3) 0.3263(2) 0.0555(14) Uani 1 1 d . . .
H12K H 0.7007 0.7284 0.3359 0.067 Uiso 1 1 calc R . .
H12L H 0.7942 0.6993 0.3081 0.067 Uiso 1 1 calc R . .
C125 C 1.1053(3) 0.9291(2) 0.5161(2) 0.0450(13) Uani 1 1 d . . .
H12M H 1.0607 0.9478 0.4877 0.054 Uiso 1 1 calc R . .
H12N H 1.1381 0.9707 0.5397 0.054 Uiso 1 1 calc R . .
C126 C 1.1752(3) 0.8862(3) 0.4781(2) 0.0464(13) Uani 1 1 d . . .
H12O H 1.2247 0.8738 0.5063 0.056 Uiso 1 1 calc R . .
H12P H 1.1439 0.8407 0.4602 0.056 Uiso 1 1 calc R . .
C127 C 1.2190(3) 0.9240(3) 0.4261(2) 0.0500(13) Uani 1 1 d . . .
H12Q H 1.1705 0.9320 0.3954 0.060 Uiso 1 1 calc R . .
H12R H 1.2455 0.9715 0.4430 0.060 Uiso 1 1 calc R . .
C128 C 1.2936(4) 0.8827(3) 0.3940(2) 0.0537(14) Uani 1 1 d . . .
H12S H 1.2678 0.8342 0.3792 0.064 Uiso 1 1 calc R . .
H12T H 1.3435 0.8770 0.4243 0.064 Uiso 1 1 calc R . .
C129 C 1.3347(4) 0.9175(3) 0.3397(2) 0.0699(17) Uani 1 1 d . . .
H12U H 1.3589 0.9664 0.3546 0.084 Uiso 1 1 calc R . .
H12V H 1.2847 0.9223 0.3093 0.084 Uiso 1 1 calc R . .
C130 C 1.4116(4) 0.8783(3) 0.3066(3) 0.0738(18) Uani 1 1 d . . .
H13C H 1.4321 0.9051 0.2718 0.089 Uiso 1 1 calc R . .
H13D H 1.3869 0.8304 0.2893 0.089 Uiso 1 1 calc R . .
C131 C 1.4951(4) 0.8690(3) 0.3483(3) 0.0700(17) Uani 1 1 d . . .
H13E H 1.4758 0.8375 0.3804 0.084 Uiso 1 1 calc R . .
H13F H 1.5424 0.8444 0.3232 0.084 Uiso 1 1 calc R . .
C132 C 1.5378(5) 0.9371(4) 0.3793(3) 0.099(2) Uani 1 1 d . . .
H13G H 1.4924 0.9593 0.4076 0.119 Uiso 1 1 calc R . .
H13H H 1.5516 0.9704 0.3476 0.119 Uiso 1 1 calc R . .
C133 C 1.6245(7) 0.9284(7) 0.4153(5) 0.165(4) Uani 1 1 d . . .
H13I H 1.6576 0.8894 0.3929 0.198 Uiso 1 1 calc R . .
H13J H 1.6637 0.9730 0.4140 0.198 Uiso 1 1 calc R . .
C134 C 1.6195(6) 0.9143(5) 0.4749(6) 0.146(4) Uani 1 1 d . . .
H13K H 1.6168 0.9618 0.4986 0.175 Uiso 1 1 calc R . .
H13L H 1.6805 0.8967 0.4848 0.175 Uiso 1 1 calc R . .
C135 C 1.5558(6) 0.8697(5) 0.5030(4) 0.119(3) Uani 1 1 d . . .
H13M H 1.5460 0.8248 0.4755 0.143 Uiso 1 1 calc R . .
H13N H 1.4965 0.8933 0.5048 0.143 Uiso 1 1 calc R . .
C136 C 1.5780(5) 0.8486(5) 0.5687(4) 0.131(3) Uani 1 1 d . . .
H13O H 1.5915 0.8924 0.5970 0.157 Uiso 1 1 calc R . .
H13P H 1.6332 0.8198 0.5675 0.157 Uiso 1 1 calc R . .
C137 C 1.4913(6) 0.8025(4) 0.5942(3) 0.115(3) Uani 1 1 d . . .
H13Q H 1.4678 0.7670 0.5604 0.138 Uiso 1 1 calc R . .
H13R H 1.5139 0.7756 0.6279 0.138 Uiso 1 1 calc R . .
C138 C 1.4156(5) 0.8437(4) 0.6169(3) 0.090(2) Uani 1 1 d . . .
H13S H 1.3892 0.8671 0.5822 0.108 Uiso 1 1 calc R . .
H13T H 1.4400 0.8821 0.6480 0.108 Uiso 1 1 calc R . .
C139 C 1.3381(5) 0.8002(4) 0.6460(3) 0.089(2) Uani 1 1 d . . .
H13U H 1.3037 0.7704 0.6125 0.107 Uiso 1 1 calc R . .
H13V H 1.3666 0.7672 0.6728 0.107 Uiso 1 1 calc R . .
C140 C 1.2727(5) 0.8408(4) 0.6823(3) 0.092(2) Uani 1 1 d . . .
H14C H 1.3078 0.8782 0.7094 0.111 Uiso 1 1 calc R . .
H14D H 1.2410 0.8081 0.7094 0.111 Uiso 1 1 calc R . .
C141 C 1.2012(4) 0.8762(3) 0.6488(2) 0.0683(17) Uani 1 1 d . . .
H14E H 1.2320 0.9040 0.6177 0.082 Uiso 1 1 calc R . .
H14F H 1.1719 0.9107 0.6786 0.082 Uiso 1 1 calc R . .
C142 C 1.1239(3) 0.8257(3) 0.6154(2) 0.0492(13) Uani 1 1 d . . .
H14G H 1.0901 0.7998 0.6465 0.059 Uiso 1 1 calc R . .
H14H H 1.1526 0.7898 0.5866 0.059 Uiso 1 1 calc R . .
C143 C 0.6498(3) 0.6351(3) 0.4428(2) 0.0488(13) Uani 1 1 d . . .
H14I H 0.6167 0.6798 0.4421 0.059 Uiso 1 1 calc R . .
H14J H 0.6109 0.5960 0.4203 0.059 Uiso 1 1 calc R . .
C144 C 0.6614(4) 0.6183(3) 0.5106(2) 0.0570(15) Uani 1 1 d . . .
H14K H 0.7048 0.5795 0.5122 0.068 Uiso 1 1 calc R . .
H14L H 0.6892 0.6613 0.5350 0.068 Uiso 1 1 calc R . .
C145 C 0.5735(4) 0.5961(3) 0.5400(2) 0.0625(16) Uani 1 1 d . . .
H14M H 0.5498 0.5497 0.5187 0.075 Uiso 1 1 calc R . .
H14N H 0.5274 0.6319 0.5335 0.075 Uiso 1 1 calc R . .
C146 C 0.5815(4) 0.5883(3) 0.6082(2) 0.0585(15) Uani 1 1 d . . .
H14O H 0.6322 0.5565 0.6149 0.070 Uiso 1 1 calc R . .
H14P H 0.5993 0.6360 0.6296 0.070 Uiso 1 1 calc R . .
C147 C 0.4962(4) 0.5592(4) 0.6382(2) 0.0784(19) Uani 1 1 d . . .
H14Q H 0.4871 0.5076 0.6240 0.094 Uiso 1 1 calc R . .
H14R H 0.4426 0.5834 0.6231 0.094 Uiso 1 1 calc R . .
C148 C 0.4961(4) 0.5670(3) 0.7078(2) 0.0707(17) Uani 1 1 d . . .
H14S H 0.5585 0.5601 0.7243 0.085 Uiso 1 1 calc R . .
H14T H 0.4528 0.5304 0.7231 0.085 Uiso 1 1 calc R . .
C149 C 0.4665(5) 0.6419(4) 0.7293(3) 0.102(2) Uani 1 1 d . . .
H14U H 0.5111 0.6768 0.7130 0.122 Uiso 1 1 calc R . .
H14V H 0.4061 0.6480 0.7095 0.122 Uiso 1 1 calc R . .
C150 C 0.4584(5) 0.6617(4) 0.7942(3) 0.100(2) Uani 1 1 d . . .
H15C H 0.5165 0.6509 0.8149 0.120 Uiso 1 1 calc R . .
H15D H 0.4086 0.6305 0.8099 0.120 Uiso 1 1 calc R . .
C151 C 0.4383(4) 0.7397(4) 0.8141(3) 0.078(2) Uani 1 1 d . . .
H15E H 0.3796 0.7506 0.7944 0.094 Uiso 1 1 calc R . .
H15F H 0.4299 0.7450 0.8594 0.094 Uiso 1 1 calc R . .
C152 C 0.5101(5) 0.7920(4) 0.7986(3) 0.095(2) Uani 1 1 d . . .
H15G H 0.5209 0.7844 0.7537 0.113 Uiso 1 1 calc R . .
H15H H 0.5678 0.7821 0.8201 0.113 Uiso 1 1 calc R . .
C153 C 0.4915(5) 0.8688(4) 0.8140(3) 0.089(2) Uani 1 1 d . . .
H15I H 0.4899 0.8792 0.8594 0.107 Uiso 1 1 calc R . .
H15J H 0.4304 0.8785 0.7968 0.107 Uiso 1 1 calc R . .
C154 C 0.5650(4) 0.9173(4) 0.7881(3) 0.092(2) Uani 1 1 d . . .
H15K H 0.5795 0.8974 0.7458 0.111 Uiso 1 1 calc R . .
H15L H 0.5403 0.9651 0.7851 0.111 Uiso 1 1 calc R . .
C155 C 0.6518(4) 0.9260(3) 0.8260(2) 0.0568(15) Uani 1 1 d . . .
H15M H 0.6701 0.8782 0.8358 0.068 Uiso 1 1 calc R . .
H15N H 0.6400 0.9545 0.8654 0.068 Uiso 1 1 calc R . .
C156 C 0.7319(4) 0.9631(3) 0.7933(2) 0.0608(16) Uani 1 1 d . . .
H15O H 0.7085 1.0039 0.7731 0.073 Uiso 1 1 calc R . .
H15P H 0.7791 0.9824 0.8245 0.073 Uiso 1 1 calc R . .
C157 C 0.7766(4) 0.9127(3) 0.7450(2) 0.0526(14) Uani 1 1 d . . .
H15Q H 0.8003 0.8722 0.7655 0.063 Uiso 1 1 calc R . .
H15R H 0.7290 0.8928 0.7143 0.063 Uiso 1 1 calc R . .
C158 C 0.8545(4) 0.9476(3) 0.7117(2) 0.0541(14) Uani 1 1 d . . .
H15S H 0.9011 0.9690 0.7425 0.065 Uiso 1 1 calc R . .
H15T H 0.8303 0.9869 0.6899 0.065 Uiso 1 1 calc R . .
C159 C 0.9010(3) 0.8968(3) 0.6655(2) 0.0469(13) Uani 1 1 d . . .
H15U H 0.8532 0.8708 0.6379 0.056 Uiso 1 1 calc R . .
H15V H 0.9319 0.8609 0.6880 0.056 Uiso 1 1 calc R . .
C160 C 0.9722(3) 0.9336(2) 0.62588(19) 0.0422(12) Uani 1 1 d . . .
H16C H 1.0162 0.9631 0.6540 0.051 Uiso 1 1 calc R . .
H16D H 0.9397 0.9667 0.6013 0.051 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
Si01 C43 1.867(5) . ?
Si01 C07 1.870(5) . ?
Si01 C01 1.873(5) . ?
Si01 C24 1.875(5) . ?
Si02 C60 1.866(5) . ?
Si02 C42 1.871(5) . ?
Si02 C04 1.871(5) . ?
Si02 C25 1.882(5) . ?
C01 C02 1.378(6) . ?
C01 C06 1.385(7) . ?
C02 C03 1.393(7) . ?
C02 H02 0.9500 . ?
C03 C04 1.382(6) . ?
C03 H03 0.9500 . ?
C04 C05 1.379(6) . ?
C05 C06 1.367(7) . ?
C05 H05 0.9500 . ?
C06 H06 0.9500 . ?
C07 C08 1.541(7) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C08 C09 1.520(8) . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
C09 C10 1.511(9) . ?
C09 H09A 0.9900 . ?
C09 H09B 0.9900 . ?
C10 C11 1.472(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.499(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.508(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.426(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.444(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.500(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.496(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.491(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.506(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.507(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.512(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.539(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.507(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.505(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.506(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.538(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.521(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.540(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.505(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.525(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.535(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.533(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.521(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.537(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.503(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.541(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.517(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.524(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.496(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.520(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.509(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.534(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.505(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.538(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.533(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.499(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Si03 C107 1.869(5) . ?
Si03 C143 1.870(5) . ?
Si03 C101 1.875(5) . ?
Si03 C124 1.874(5) . ?
Si04 C104 1.859(5) . ?
Si04 C142 1.861(5) . ?
Si04 C160 1.872(4) . ?
Si04 C125 1.885(4) . ?
C101 C102 1.384(6) . ?
C101 C106 1.399(6) . ?
C102 C103 1.382(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.398(6) . ?
C105 C106 1.387(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.524(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.500(7) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.514(7) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.425(8) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.516(8) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.519(8) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.437(8) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.564(9) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.466(9) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.489(9) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C117 C118 1.476(8) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.476(7) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.528(7) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 C121 1.472(7) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.549(7) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.510(7) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.526(6) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C125 C126 1.532(6) . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C126 C127 1.522(6) . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C127 C128 1.507(6) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C128 C129 1.516(6) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C129 C130 1.521(7) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 C131 1.531(8) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.491(8) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 C133 1.498(11) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.349(11) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 C135 1.401(10) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C136 1.552(10) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C136 C137 1.623(10) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C137 C138 1.443(9) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C138 C139 1.536(8) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C139 C140 1.445(8) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C140 C141 1.480(8) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.558(6) . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 H14H 0.9900 . ?
C143 C144 1.545(6) . ?
C143 H14I 0.9900 . ?
C143 H14J 0.9900 . ?
C144 C145 1.494(6) . ?
C144 H14K 0.9900 . ?
C144 H14L 0.9900 . ?
C145 C146 1.508(6) . ?
C145 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C146 C147 1.509(7) . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C147 C148 1.508(7) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C148 C149 1.526(8) . ?
C148 H14S 0.9900 . ?
C148 H14T 0.9900 . ?
C149 C150 1.435(7) . ?
C149 H14U 0.9900 . ?
C149 H14V 0.9900 . ?
C150 C151 1.531(8) . ?
C150 H15C 0.9900 . ?
C150 H15D 0.9900 . ?
C151 C152 1.460(8) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C152 C153 1.488(8) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 C154 1.517(8) . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 C155 1.491(7) . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
C155 C156 1.541(6) . ?
C155 H15M 0.9900 . ?
C155 H15N 0.9900 . ?
C156 C157 1.522(6) . ?
C156 H15O 0.9900 . ?
C156 H15P 0.9900 . ?
C157 C158 1.507(6) . ?
C157 H15Q 0.9900 . ?
C157 H15R 0.9900 . ?
C158 C159 1.511(6) . ?
C158 H15S 0.9900 . ?
C158 H15T 0.9900 . ?
C159 C160 1.533(6) . ?
C159 H15U 0.9900 . ?
C159 H15V 0.9900 . ?
C160 H16C 0.9900 . ?
C160 H16D 0.9900 . ?

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
C43 Si01 C07 111.8(2) . . ?
C43 Si01 C01 107.7(2) . . ?
C07 Si01 C01 110.9(2) . . ?
C43 Si01 C24 108.9(2) . . ?
C07 Si01 C24 108.9(2) . . ?
C01 Si01 C24 108.6(2) . . ?
C60 Si02 C42 110.7(2) . . ?
C60 Si02 C04 108.4(2) . . ?
C42 Si02 C04 109.7(2) . . ?
C60 Si02 C25 110.0(2) . . ?
C42 Si02 C25 110.6(2) . . ?
C04 Si02 C25 107.3(2) . . ?
C02 C01 C06 114.3(5) . . ?
C02 C01 Si01 125.6(4) . . ?
C06 C01 Si01 120.1(4) . . ?
C01 C02 C03 122.8(5) . . ?
C01 C02 H02 118.6 . . ?
C03 C02 H02 118.6 . . ?
C04 C03 C02 122.4(5) . . ?
C04 C03 H03 118.8 . . ?
C02 C03 H03 118.8 . . ?
C05 C04 C03 113.9(5) . . ?
C05 C04 Si02 121.2(4) . . ?
C03 C04 Si02 124.8(4) . . ?
C06 C05 C04 123.9(5) . . ?
C06 C05 H05 118.0 . . ?
C04 C05 H05 118.0 . . ?
C05 C06 C01 122.5(5) . . ?
C05 C06 H06 118.7 . . ?
C01 C06 H06 118.7 . . ?
C08 C07 Si01 115.6(4) . . ?
C08 C07 H07A 108.4 . . ?
Si01 C07 H07A 108.4 . . ?
C08 C07 H07B 108.4 . . ?
Si01 C07 H07B 108.4 . . ?
H07A C07 H07B 107.5 . . ?
C09 C08 C07 114.2(5) . . ?
C09 C08 H08A 108.7 . . ?
C07 C08 H08A 108.7 . . ?
C09 C08 H08B 108.7 . . ?
C07 C08 H08B 108.7 . . ?
H08A C08 H08B 107.6 . . ?
C10 C09 C08 117.9(6) . . ?
C10 C09 H09A 107.8 . . ?
C08 C09 H09A 107.8 . . ?
C10 C09 H09B 107.8 . . ?
C08 C09 H09B 107.8 . . ?
H09A C09 H09B 107.2 . . ?
C11 C10 C09 119.8(6) . . ?
C11 C10 H10A 107.4 . . ?
C09 C10 H10A 107.4 . . ?
C11 C10 H10B 107.4 . . ?
C09 C10 H10B 107.4 . . ?
H10A C10 H10B 106.9 . . ?
C10 C11 C12 117.3(6) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12A 107.2 . . ?
C13 C12 H12A 107.2 . . ?
C11 C12 H12B 107.2 . . ?
C13 C12 H12B 107.2 . . ?
H12A C12 H12B 106.8 . . ?
C14 C13 C12 115.6(8) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 116.8(8) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 113.4(7) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 115.5(6) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 113.2(5) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 114.8(5) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 115.2(5) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 114.9(5) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 115.1(4) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 113.3(4) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 114.8(4) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 Si01 113.7(3) . . ?
C23 C24 H24A 108.8 . . ?
Si01 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
Si01 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 Si02 118.4(4) . . ?
C26 C25 H25A 107.7 . . ?
Si02 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
Si02 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C27 C26 C25 112.9(4) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 115.3(5) . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 113.7(4) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 114.4(5) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 114.8(5) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 115.2(5) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 113.7(5) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 116.0(6) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 116.2(5) . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 114.1(5) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 113.2(5) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 111.3(5) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 113.3(4) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 114.7(4) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 113.9(4) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 114.8(4) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 Si02 116.8(3) . . ?
C41 C42 H42A 108.1 . . ?
Si02 C42 H42A 108.1 . . ?
C41 C42 H42B 108.1 . . ?
Si02 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C44 C43 Si01 116.5(3) . . ?
C44 C43 H43A 108.2 . . ?
Si01 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
Si01 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 114.0(4) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 115.1(4) . . ?
C44 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 112.0(4) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 114.4(4) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 115.9(4) . . ?
C49 C48 H48A 108.3 . . ?
C47 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C47 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C50 113.0(4) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 115.0(4) . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 112.8(4) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 114.1(5) . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 114.1(5) . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 115.3(5) . . ?
C55 C54 H54A 108.5 . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C53 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 C56 115.3(5) . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C57 C56 C55 110.6(5) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 115.8(4) . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 110.3(4) . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C58 116.3(4) . . ?
C60 C59 H59A 108.2 . . ?
C58 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C58 C59 H59B 108.2 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 Si02 113.8(3) . . ?
C59 C60 H60A 108.8 . . ?
Si02 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
Si02 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C107 Si03 C143 110.4(2) . . ?
C107 Si03 C101 109.2(2) . . ?
C143 Si03 C101 108.6(2) . . ?
C107 Si03 C124 111.3(2) . . ?
C143 Si03 C124 108.3(2) . . ?
C101 Si03 C124 109.1(2) . . ?
C104 Si04 C142 110.1(2) . . ?
C104 Si04 C160 109.3(2) . . ?
C142 Si04 C160 110.3(2) . . ?
C104 Si04 C125 107.4(2) . . ?
C142 Si04 C125 109.2(2) . . ?
C160 Si04 C125 110.6(2) . . ?
C102 C101 C106 116.2(4) . . ?
C102 C101 Si03 123.4(4) . . ?
C106 C101 Si03 120.4(4) . . ?
C103 C102 C101 121.4(5) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 123.7(5) . . ?
C102 C103 H103 118.1 . . ?
C104 C103 H103 118.1 . . ?
C103 C104 C105 114.3(4) . . ?
C103 C104 Si04 122.4(4) . . ?
C105 C104 Si04 123.3(4) . . ?
C106 C105 C104 122.8(4) . . ?
C106 C105 H105 118.6 . . ?
C104 C105 H105 118.6 . . ?
C105 C106 C101 121.6(5) . . ?
C105 C106 H106 119.2 . . ?
C101 C106 H106 119.2 . . ?
C108 C107 Si03 115.6(4) . . ?
C108 C107 H10C 108.4 . . ?
Si03 C107 H10C 108.4 . . ?
C108 C107 H10D 108.4 . . ?
Si03 C107 H10D 108.4 . . ?
H10C C107 H10D 107.4 . . ?
C109 C108 C107 116.0(5) . . ?
C109 C108 H10E 108.3 . . ?
C107 C108 H10E 108.3 . . ?
C109 C108 H10F 108.3 . . ?
C107 C108 H10F 108.3 . . ?
H10E C108 H10F 107.4 . . ?
C108 C109 C110 111.6(5) . . ?
C108 C109 H10G 109.3 . . ?
C110 C109 H10G 109.3 . . ?
C108 C109 H10H 109.3 . . ?
C110 C109 H10H 109.3 . . ?
H10G C109 H10H 108.0 . . ?
C111 C110 C109 116.5(6) . . ?
C111 C110 H11C 108.2 . . ?
C109 C110 H11C 108.2 . . ?
C111 C110 H11D 108.2 . . ?
C109 C110 H11D 108.2 . . ?
H11C C110 H11D 107.3 . . ?
C110 C111 C112 118.1(6) . . ?
C110 C111 H11E 107.8 . . ?
C112 C111 H11E 107.8 . . ?
C110 C111 H11F 107.8 . . ?
C112 C111 H11F 107.8 . . ?
H11E C111 H11F 107.1 . . ?
C111 C112 C113 111.3(6) . . ?
C111 C112 H11G 109.4 . . ?
C113 C112 H11G 109.4 . . ?
C111 C112 H11H 109.4 . . ?
C113 C112 H11H 109.4 . . ?
H11G C112 H11H 108.0 . . ?
C114 C113 C112 115.1(6) . . ?
C114 C113 H11I 108.5 . . ?
C112 C113 H11I 108.5 . . ?
C114 C113 H11J 108.5 . . ?
C112 C113 H11J 108.5 . . ?
H11I C113 H11J 107.5 . . ?
C113 C114 C115 115.7(6) . . ?
C113 C114 H11K 108.4 . . ?
C115 C114 H11K 108.4 . . ?
C113 C114 H11L 108.4 . . ?
C115 C114 H11L 108.4 . . ?
H11K C114 H11L 107.4 . . ?
C116 C115 C114 116.9(6) . . ?
C116 C115 H11M 108.1 . . ?
C114 C115 H11M 108.1 . . ?
C116 C115 H11N 108.1 . . ?
C114 C115 H11N 108.1 . . ?
H11M C115 H11N 107.3 . . ?
C115 C116 C117 118.4(6) . . ?
C115 C116 H11O 107.7 . . ?
C117 C116 H11O 107.7 . . ?
C115 C116 H11P 107.7 . . ?
C117 C116 H11P 107.7 . . ?
H11O C116 H11P 107.1 . . ?
C118 C117 C116 117.0(6) . . ?
C118 C117 H11Q 108.0 . . ?
C116 C117 H11Q 108.0 . . ?
C118 C117 H11R 108.0 . . ?
C116 C117 H11R 108.0 . . ?
H11Q C117 H11R 107.3 . . ?
C119 C118 C117 118.8(5) . . ?
C119 C118 H11S 107.6 . . ?
C117 C118 H11S 107.6 . . ?
C119 C118 H11T 107.6 . . ?
C117 C118 H11T 107.6 . . ?
H11S C118 H11T 107.1 . . ?
C118 C119 C120 114.3(5) . . ?
C118 C119 H11U 108.7 . . ?
C120 C119 H11U 108.7 . . ?
C118 C119 H11V 108.7 . . ?
C120 C119 H11V 108.7 . . ?
H11U C119 H11V 107.6 . . ?
C121 C120 C119 113.8(5) . . ?
C121 C120 H12C 108.8 . . ?
C119 C120 H12C 108.8 . . ?
C121 C120 H12D 108.8 . . ?
C119 C120 H12D 108.8 . . ?
H12C C120 H12D 107.7 . . ?
C120 C121 C122 115.1(5) . . ?
C120 C121 H12E 108.5 . . ?
C122 C121 H12E 108.5 . . ?
C120 C121 H12F 108.5 . . ?
C122 C121 H12F 108.5 . . ?
H12E C121 H12F 107.5 . . ?
C123 C122 C121 114.1(5) . . ?
C123 C122 H12G 108.7 . . ?
C121 C122 H12G 108.7 . . ?
C123 C122 H12H 108.7 . . ?
C121 C122 H12H 108.7 . . ?
H12G C122 H12H 107.6 . . ?
C122 C123 C124 114.1(4) . . ?
C122 C123 H12I 108.7 . . ?
C124 C123 H12I 108.7 . . ?
C122 C123 H12J 108.7 . . ?
C124 C123 H12J 108.7 . . ?
H12I C123 H12J 107.6 . . ?
C123 C124 Si03 116.3(3) . . ?
C123 C124 H12K 108.2 . . ?
Si03 C124 H12K 108.2 . . ?
C123 C124 H12L 108.2 . . ?
Si03 C124 H12L 108.2 . . ?
H12K C124 H12L 107.4 . . ?
C126 C125 Si04 113.0(3) . . ?
C126 C125 H12M 109.0 . . ?
Si04 C125 H12M 109.0 . . ?
C126 C125 H12N 109.0 . . ?
Si04 C125 H12N 109.0 . . ?
H12M C125 H12N 107.8 . . ?
C127 C126 C125 115.1(4) . . ?
C127 C126 H12O 108.5 . . ?
C125 C126 H12O 108.5 . . ?
C127 C126 H12P 108.5 . . ?
C125 C126 H12P 108.5 . . ?
H12O C126 H12P 107.5 . . ?
C128 C127 C126 113.1(4) . . ?
C128 C127 H12Q 109.0 . . ?
C126 C127 H12Q 109.0 . . ?
C128 C127 H12R 109.0 . . ?
C126 C127 H12R 109.0 . . ?
H12Q C127 H12R 107.8 . . ?
C127 C128 C129 114.1(4) . . ?
C127 C128 H12S 108.7 . . ?
C129 C128 H12S 108.7 . . ?
C127 C128 H12T 108.7 . . ?
C129 C128 H12T 108.7 . . ?
H12S C128 H12T 107.6 . . ?
C128 C129 C130 115.9(5) . . ?
C128 C129 H12U 108.3 . . ?
C130 C129 H12U 108.3 . . ?
C128 C129 H12V 108.3 . . ?
C130 C129 H12V 108.3 . . ?
H12U C129 H12V 107.4 . . ?
C129 C130 C131 113.7(5) . . ?
C129 C130 H13C 108.8 . . ?
C131 C130 H13C 108.8 . . ?
C129 C130 H13D 108.8 . . ?
C131 C130 H13D 108.8 . . ?
H13C C130 H13D 107.7 . . ?
C132 C131 C130 114.7(6) . . ?
C132 C131 H13E 108.6 . . ?
C130 C131 H13E 108.6 . . ?
C132 C131 H13F 108.6 . . ?
C130 C131 H13F 108.6 . . ?
H13E C131 H13F 107.6 . . ?
C131 C132 C133 114.5(8) . . ?
C131 C132 H13G 108.6 . . ?
C133 C132 H13G 108.6 . . ?
C131 C132 H13H 108.6 . . ?
C133 C132 H13H 108.6 . . ?
H13G C132 H13H 107.6 . . ?
C134 C133 C132 119.6(10) . . ?
C134 C133 H13I 107.4 . . ?
C132 C133 H13I 107.4 . . ?
C134 C133 H13J 107.4 . . ?
C132 C133 H13J 107.4 . . ?
H13I C133 H13J 106.9 . . ?
C133 C134 C135 129.4(11) . . ?
C133 C134 H13K 104.9 . . ?
C135 C134 H13K 104.9 . . ?
C133 C134 H13L 104.9 . . ?
C135 C134 H13L 104.9 . . ?
H13K C134 H13L 105.8 . . ?
C134 C135 C136 119.0(8) . . ?
C134 C135 H13M 107.6 . . ?
C136 C135 H13M 107.6 . . ?
C134 C135 H13N 107.6 . . ?
C136 C135 H13N 107.6 . . ?
H13M C135 H13N 107.0 . . ?
C135 C136 C137 110.3(6) . . ?
C135 C136 H13O 109.6 . . ?
C137 C136 H13O 109.6 . . ?
C135 C136 H13P 109.6 . . ?
C137 C136 H13P 109.6 . . ?
H13O C136 H13P 108.1 . . ?
C138 C137 C136 115.5(7) . . ?
C138 C137 H13Q 108.4 . . ?
C136 C137 H13Q 108.4 . . ?
C138 C137 H13R 108.4 . . ?
C136 C137 H13R 108.4 . . ?
H13Q C137 H13R 107.5 . . ?
C137 C138 C139 114.8(6) . . ?
C137 C138 H13S 108.6 . . ?
C139 C138 H13S 108.6 . . ?
C137 C138 H13T 108.6 . . ?
C139 C138 H13T 108.6 . . ?
H13S C138 H13T 107.5 . . ?
C140 C139 C138 116.4(6) . . ?
C140 C139 H13U 108.2 . . ?
C138 C139 H13U 108.2 . . ?
C140 C139 H13V 108.2 . . ?
C138 C139 H13V 108.2 . . ?
H13U C139 H13V 107.3 . . ?
C139 C140 C141 117.8(6) . . ?
C139 C140 H14C 107.9 . . ?
C141 C140 H14C 107.9 . . ?
C139 C140 H14D 107.9 . . ?
C141 C140 H14D 107.9 . . ?
H14C C140 H14D 107.2 . . ?
C140 C141 C142 116.1(5) . . ?
C140 C141 H14E 108.3 . . ?
C142 C141 H14E 108.3 . . ?
C140 C141 H14F 108.3 . . ?
C142 C141 H14F 108.3 . . ?
H14E C141 H14F 107.4 . . ?
C141 C142 Si04 113.1(3) . . ?
C141 C142 H14G 109.0 . . ?
Si04 C142 H14G 109.0 . . ?
C141 C142 H14H 109.0 . . ?
Si04 C142 H14H 109.0 . . ?
H14G C142 H14H 107.8 . . ?
C144 C143 Si03 114.7(3) . . ?
C144 C143 H14I 108.6 . . ?
Si03 C143 H14I 108.6 . . ?
C144 C143 H14J 108.6 . . ?
Si03 C143 H14J 108.6 . . ?
H14I C143 H14J 107.6 . . ?
C145 C144 C143 114.1(4) . . ?
C145 C144 H14K 108.7 . . ?
C143 C144 H14K 108.7 . . ?
C145 C144 H14L 108.7 . . ?
C143 C144 H14L 108.7 . . ?
H14K C144 H14L 107.6 . . ?
C144 C145 C146 114.8(4) . . ?
C144 C145 H14M 108.6 . . ?
C146 C145 H14M 108.6 . . ?
C144 C145 H14N 108.6 . . ?
C146 C145 H14N 108.6 . . ?
H14M C145 H14N 107.6 . . ?
C147 C146 C145 116.2(4) . . ?
C147 C146 H14O 108.2 . . ?
C145 C146 H14O 108.2 . . ?
C147 C146 H14P 108.2 . . ?
C145 C146 H14P 108.2 . . ?
H14O C146 H14P 107.4 . . ?
C146 C147 C148 116.4(5) . . ?
C146 C147 H14Q 108.2 . . ?
C148 C147 H14Q 108.2 . . ?
C146 C147 H14R 108.2 . . ?
C148 C147 H14R 108.2 . . ?
H14Q C147 H14R 107.3 . . ?
C147 C148 C149 108.3(5) . . ?
C147 C148 H14S 110.0 . . ?
C149 C148 H14S 110.0 . . ?
C147 C148 H14T 110.0 . . ?
C149 C148 H14T 110.0 . . ?
H14S C148 H14T 108.4 . . ?
C150 C149 C148 118.9(6) . . ?
C150 C149 H14U 107.6 . . ?
C148 C149 H14U 107.6 . . ?
C150 C149 H14V 107.6 . . ?
C148 C149 H14V 107.6 . . ?
H14U C149 H14V 107.0 . . ?
C149 C150 C151 117.1(6) . . ?
C149 C150 H15C 108.0 . . ?
C151 C150 H15C 108.0 . . ?
C149 C150 H15D 108.0 . . ?
C151 C150 H15D 108.0 . . ?
H15C C150 H15D 107.3 . . ?
C152 C151 C150 114.4(6) . . ?
C152 C151 H15E 108.6 . . ?
C150 C151 H15E 108.6 . . ?
C152 C151 H15F 108.6 . . ?
C150 C151 H15F 108.6 . . ?
H15E C151 H15F 107.6 . . ?
C151 C152 C153 116.4(6) . . ?
C151 C152 H15G 108.2 . . ?
C153 C152 H15G 108.2 . . ?
C151 C152 H15H 108.2 . . ?
C153 C152 H15H 108.2 . . ?
H15G C152 H15H 107.3 . . ?
C152 C153 C154 111.0(6) . . ?
C152 C153 H15I 109.4 . . ?
C154 C153 H15I 109.4 . . ?
C152 C153 H15J 109.4 . . ?
C154 C153 H15J 109.4 . . ?
H15I C153 H15J 108.0 . . ?
C155 C154 C153 113.4(6) . . ?
C155 C154 H15K 108.9 . . ?
C153 C154 H15K 108.9 . . ?
C155 C154 H15L 108.9 . . ?
C153 C154 H15L 108.9 . . ?
H15K C154 H15L 107.7 . . ?
C154 C155 C156 112.9(5) . . ?
C154 C155 H15M 109.0 . . ?
C156 C155 H15M 109.0 . . ?
C154 C155 H15N 109.0 . . ?
C156 C155 H15N 109.0 . . ?
H15M C155 H15N 107.8 . . ?
C157 C156 C155 112.7(4) . . ?
C157 C156 H15O 109.0 . . ?
C155 C156 H15O 109.0 . . ?
C157 C156 H15P 109.0 . . ?
C155 C156 H15P 109.0 . . ?
H15O C156 H15P 107.8 . . ?
C158 C157 C156 114.0(4) . . ?
C158 C157 H15Q 108.8 . . ?
C156 C157 H15Q 108.8 . . ?
C158 C157 H15R 108.8 . . ?
C156 C157 H15R 108.8 . . ?
H15Q C157 H15R 107.6 . . ?
C157 C158 C159 113.8(4) . . ?
C157 C158 H15S 108.8 . . ?
C159 C158 H15S 108.8 . . ?
C157 C158 H15T 108.8 . . ?
C159 C158 H15T 108.8 . . ?
H15S C158 H15T 107.7 . . ?
C158 C159 C160 114.0(4) . . ?
C158 C159 H15U 108.7 . . ?
C160 C159 H15U 108.7 . . ?
C158 C159 H15V 108.7 . . ?
C160 C159 H15V 108.7 . . ?
H15U C159 H15V 107.6 . . ?
C159 C160 Si04 117.3(3) . . ?
C159 C160 H16C 108.0 . . ?
Si04 C160 H16C 108.0 . . ?
C159 C160 H16D 108.0 . . ?
Si04 C160 H16D 108.0 . . ?
H16C C160 H16D 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 988816'
