Supplementary Material (ESI) for Organic & Biomolecular Chemistry
This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_audit_creation_method           maXus

_publ_contact_author_name        'Francois Diederich'
_publ_contact_author_address     
;
Department of Chemistry and Applied Biosciences
ETH
Zurich
SWITZERLAND
;

_publ_contact_author_email       DIEDERICH@ORG.CHEM.ETHZ.CH

_publ_section_title              
;
First Asymmetric Synthesis of a Differentially
Silyl-protected Tris(alkynyl)methyl Methyl Ether
;

_publ_section_abstract           
;
We present the crystal and molecular structure of
;
_publ_section_comment            
;
The study of the titled structure was undertaken to establish its three
dimensional structure. Geometries are tabulated below. All diagrams and
calculations were performed using maXus (Bruker Nonius, Delft & MacScience,
Japan).
;

_publ_section_references         
;
Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K.
(1999). maXus Computer Program for the Solution and Refinement of
Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan
& The University of Glasgow.

Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276,
edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326,
New York:Academic Press.

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G & Spagna, R.
(1999). J. Appl. Cryst. 32, 115-119.

Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal
Structures. University of Gottingen, Germany.

;
loop_
_publ_author_name
'Francois Diederich'
'Vito Convertino'
'Peter Manini'
'W.Bernd Schweizer'

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 275886'
_chemical_compound_source        'Diederich Group'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_exptl_crystal_colour            Colourless
_cell_measurement_temperature    172
_refine_ls_hydrogen_treatment    noref

_diffrn_measurement_device       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all

_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.07346
_diffrn_orient_matrix_UB_12      -0.00119
_diffrn_orient_matrix_UB_13      -0.05122
_diffrn_orient_matrix_UB_21      -0.03245
_diffrn_orient_matrix_UB_22      -0.01861
_diffrn_orient_matrix_UB_23      0.06244
_diffrn_orient_matrix_UB_31      -0.00276
_diffrn_orient_matrix_UB_32      0.03451
_diffrn_orient_matrix_UB_33      0.00404

_cell_formula_units_Z            6
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
?
;
_chemical_formula_weight         490.815
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z

_symmetry_space_group_name_H-M   'P 1 '
_symmetry_cell_setting           Triclinic
_chemical_formula_moiety         'C24 H38 N2 O3 S Si2 '
_chemical_formula_sum            'C24 H38 N2 O3 S Si2 '
_chemical_name_systematic        
;
?
;
_cell_length_a                   11.2537(2)
_cell_length_b                   13.9426(2)
_cell_length_c                   28.9064(5)
_cell_angle_alpha                83.0511(6)
_cell_angle_beta                 88.3274(5)
_cell_angle_gamma                82.8675(9)
_cell_volume                     4466.96(13)
_diffrn_reflns_number            24791
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_full        24.94
_cell_measurement_reflns_used    11736
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      25.028
_diffrn_measurement_method       CCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_exptl_absorpt_coefficient_mu    0.213
_reflns_number_total             24791
_reflns_number_gt                22370
_reflns_threshold_expression     >2sigma(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         24791
_refine_ls_number_parameters     1727
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.625
_refine_ls_restrained_S_all      1.625
_refine_ls_shift/su_max          0.348
_refine_ls_shift/su_mean         0.026

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
S1 S -1.14610(10) -0.41216(8) 1.15981(4) 0.0387(2) Uani 1 1 d . . .
S33 S -1.18728(10) -0.20229(8) 0.79978(4) 0.0350(2) Uani 1 1 d . . .
S65 S -0.84999(10) -0.07612(8) 0.83130(4) 0.0372(2) Uani 1 1 d . . .
S97 S -0.78399(10) 0.15887(8) 0.45107(4) 0.0390(3) Uani 1 1 d . . .
S129 S -0.43212(10) -0.73358(9) 0.48537(5) 0.0435(3) Uani 1 1 d . . .
S161 S -0.49460(10) -0.52250(9) 0.12977(4) 0.0401(3) Uani 1 1 d . . .
Si2 Si -1.3866(3) 0.15993(14) 1.06487(10) 0.1284(12) Uani 1 1 d . . .
Si3 Si -0.79671(12) -0.15147(12) 1.05545(6) 0.0513(3) Uani 1 1 d . . .
Si34 Si -1.49646(16) -0.49150(15) 0.91740(8) 0.0750(5) Uani 1 1 d . . .
Si35 Si -0.94628(17) -0.77062(10) 0.88922(6) 0.0623(4) Uani 1 1 d . C .
Si66 Si -1.08351(15) 0.48462(10) 0.74239(6) 0.0541(4) Uani 1 1 d . . .
Si67 Si -0.50555(13) 0.19110(12) 0.70674(6) 0.0540(4) Uani 1 1 d . . .
Si98 Si -1.14584(12) -0.08915(11) 0.57568(6) 0.0547(4) Uani 1 1 d . . .
Si99 Si -0.58423(16) -0.41959(12) 0.56853(7) 0.0665(5) Uani 1 1 d . . .
Si30 Si -0.6569(2) -0.15638(13) 0.39201(8) 0.0768(5) Uani 1 1 d . . .
Si31 Si -0.09636(16) -0.43607(14) 0.42168(9) 0.0816(6) Uani 1 1 d . . .
Si62 Si -0.84360(14) -0.79299(14) 0.22659(8) 0.0750(5) Uani 1 1 d . . .
Si63 Si -0.29752(16) -1.09720(10) 0.22686(6) 0.0570(4) Uani 1 1 d . . .
O4 O -1.0733(3) -0.3597(2) 1.18475(12) 0.0499(8) Uani 1 1 d . . .
O5 O -1.2207(3) -0.4789(2) 1.18523(12) 0.0456(8) Uani 1 1 d . . .
O6 O -1.2150(3) -0.1534(2) 0.99042(11) 0.0420(7) Uani 1 1 d . . .
O36 O -1.2481(3) -0.2672(2) 0.77672(12) 0.0439(7) Uani 1 1 d . . .
O37 O -1.1240(3) -0.1314(2) 0.77250(11) 0.0436(7) Uani 1 1 d . . .
O38 O -1.0649(3) -0.4645(2) 0.97138(12) 0.0518(8) Uani 1 1 d . . .
O68 O -0.9288(3) -0.1358(2) 0.85828(11) 0.0423(7) Uani 1 1 d . . .
O69 O -0.7861(3) -0.0143(2) 0.85398(12) 0.0485(8) Uani 1 1 d . . .
O70 O -0.9385(3) 0.1954(2) 0.65466(11) 0.0432(7) Uani 1 1 d . . .
O100 O -0.8576(3) 0.1082(2) 0.42593(13) 0.0504(8) Uani 1 1 d . . .
O101 O -0.7072(3) 0.2230(2) 0.42605(12) 0.0446(7) Uani 1 1 d . . .
O102 O -0.7152(3) -0.0803(2) 0.62390(11) 0.0435(7) Uani 1 1 d . . .
O132 O -0.5059(3) -0.8025(3) 0.50908(14) 0.0549(9) Uani 1 1 d . . .
O133 O -0.3697(3) -0.6755(2) 0.51117(12) 0.0486(8) Uani 1 1 d . . .
O134 O -0.4708(7) -0.4555(3) 0.31673(17) 0.111(2) Uani 1 1 d . . .
O164 O -0.5649(3) -0.5745(2) 0.10340(12) 0.0496(8) Uani 1 1 d . . .
O165 O -0.4241(3) -0.4523(2) 0.10536(12) 0.0479(8) Uani 1 1 d . . .
O166 O -0.4353(3) -0.7688(2) 0.29911(11) 0.0463(8) Uani 1 1 d . . .
N7 N -1.1892(3) -0.2636(3) 1.09918(13) 0.0374(8) Uani 1 1 d . . .
N8 N -1.2440(3) -0.3330(3) 1.12910(14) 0.0390(8) Uani 1 1 d . . .
N39 N -1.1281(3) -0.3423(2) 0.86315(13) 0.0351(8) Uani 1 1 d . . .
N40 N -1.0839(3) -0.2686(2) 0.83229(13) 0.0357(8) Uani 1 1 d . . .
N71 N -0.8878(3) 0.0613(3) 0.76323(14) 0.0362(8) Uani 1 1 d . . .
N72 N -0.9400(3) -0.0083(2) 0.79353(13) 0.0367(8) Uani 1 1 d . . .
N103 N -0.7464(3) 0.0146(3) 0.51419(13) 0.0370(8) Uani 1 1 d . . .
N104 N -0.6881(3) 0.0776(3) 0.48218(14) 0.0416(9) Uani 1 1 d . . .
N135 N -0.4732(4) -0.5850(3) 0.42518(15) 0.0459(9) Uani 1 1 d . . .
N136 N -0.5274(3) -0.6594(3) 0.45113(15) 0.0459(10) Uani 1 1 d . . .
N167 N -0.4510(3) -0.6689(3) 0.18979(13) 0.0348(8) Uani 1 1 d . . .
N168 N -0.3947(3) -0.6009(3) 0.15949(14) 0.0381(8) Uani 1 1 d . . .
C9 C -1.1959(4) -0.1329(3) 1.03636(16) 0.0362(10) Uani 1 1 d . A .
C10 C -1.2551(4) -0.2122(3) 1.06875(16) 0.0369(10) Uani 1 1 d . . .
C11 C -1.3849(4) -0.2189(4) 1.0593(2) 0.0522(13) Uani 1 1 d . . .
C12 C -1.0671(4) -0.1384(3) 1.04557(17) 0.0419(11) Uani 1 1 d . . .
C13 C -0.9599(4) -0.1420(4) 1.04946(17) 0.0461(11) Uani 1 1 d . . .
C14 C -0.7500(6) -0.0265(5) 1.0468(2) 0.0708(17) Uani 1 1 d . . .
C15 C -0.8032(8) 0.0420(6) 1.0801(3) 0.102(3) Uani 1 1 d . . .
C16 C -0.7556(5) -0.2152(4) 1.1143(2) 0.0643(15) Uani 1 1 d . . .
C17 C -0.8399(6) -0.1848(6) 1.1540(2) 0.086(2) Uani 1 1 d . . .
C18 C -0.7244(5) -0.2234(6) 1.0096(2) 0.0791(19) Uani 1 1 d . . .
C19 C -0.7701(7) -0.1950(7) 0.9599(3) 0.097(2) Uani 1 1 d . . .
C20 C -1.1693(5) -0.0890(4) 0.95468(18) 0.0562(13) Uani 1 1 d . . .
C21 C -1.2566(4) -0.0366(4) 1.04486(18) 0.0455(11) Uani 1 1 d . . .
C22 C -1.3099(6) 0.0397(4) 1.0526(2) 0.0648(16) Uani 1 1 d . A .
C23 C -1.2391(17) 0.1974(14) 1.1077(7) 0.112(6) Uiso 0.50 1 d P A 1
C23B C -1.3101(14) 0.2504(11) 1.0508(6) 0.096(5) Uiso 0.50 1 d P A 2
C24 C -1.5011(17) 0.1998(10) 1.0141(6) 0.225(9) Uani 1 1 d . A .
C25 C -1.4840(7) 0.1480(5) 1.1146(3) 0.088(2) Uani 1 1 d . A .
C26 C -1.0559(4) -0.4744(3) 1.11938(15) 0.0354(10) Uani 1 1 d . . .
C27 C -0.9418(4) -0.4480(4) 1.10844(19) 0.0471(12) Uani 1 1 d . . .
C28 C -0.8711(4) -0.4993(5) 1.0777(2) 0.0594(14) Uani 1 1 d . . .
C29 C -0.9093(4) -0.5734(4) 1.05735(18) 0.0524(13) Uani 1 1 d . . .
C30 C -1.0240(5) -0.5972(4) 1.0685(2) 0.0520(12) Uani 1 1 d . . .
C31 C -1.0970(4) -0.5484(3) 1.09950(18) 0.0458(11) Uani 1 1 d . . .
C32 C -0.8300(6) -0.6299(5) 1.0252(2) 0.0746(17) Uani 1 1 d . . .
C41 C -1.1014(4) -0.4732(3) 0.92530(16) 0.0377(10) Uani 1 1 d . . .
C42 C -1.0523(4) -0.3924(3) 0.89129(17) 0.0383(10) Uani 1 1 d . . .
C43 C -0.9210(4) -0.3825(4) 0.8930(2) 0.0568(14) Uani 1 1 d . . .
C44 C -1.0419(4) -0.5701(4) 0.91396(18) 0.0457(11) Uani 1 1 d . . .
C45 C -0.9986(5) -0.6481(3) 0.90486(19) 0.0486(12) Uani 1 1 d . . .
C46 C -1.0614(10) -0.7982(5) 0.8497(3) 0.098(3) Uani 1 1 d . . .
C47 C -1.1872(11) -0.7844(6) 0.8668(5) 0.132(4) Uani 1 1 d . . .
C48 C -0.9238(7) -0.8552(5) 0.9429(3) 0.084(2) Uani 1 1 d . . .
C49 C -1.0267(8) -0.8486(6) 0.9798(3) 0.097(2) Uani 1 1 d . . .
C50 C -0.8008(10) -0.7664(5) 0.8553(4) 0.144(5) Uani 1 1 d . . .
C51A C -0.718(2) -0.7275(19) 0.8705(9) 0.081(6) Uiso 0.30 1 d P C 1
C51B C -0.7712(14) -0.6866(11) 0.8283(6) 0.128(5) Uiso 0.70 1 d P C 2
C52 C -1.1192(6) -0.3773(4) 0.9890(2) 0.0702(17) Uani 1 1 d . . .
C53 C -1.2312(5) -0.4724(3) 0.92190(18) 0.0455(11) Uani 1 1 d . . .
C54 C -1.3374(5) -0.4771(4) 0.9205(2) 0.0592(14) Uani 1 1 d . . .
C55 C -1.5019(11) -0.6206(8) 0.9082(6) 0.169(6) Uani 1 1 d . . .
C56 C -1.5633(6) -0.4050(8) 0.8704(4) 0.129(4) Uani 1 1 d . . .
C57 C -1.5681(9) -0.4665(11) 0.9750(4) 0.155(5) Uani 1 1 d . . .
C58 C -1.2919(4) -0.1412(3) 0.83674(15) 0.0358(10) Uani 1 1 d . . .
C59 C -1.3611(4) -0.1941(4) 0.86871(19) 0.0503(12) Uani 1 1 d . . .
C60 C -1.4406(5) -0.1451(4) 0.8973(2) 0.0581(14) Uani 1 1 d . . .
C61 C -1.4518(4) -0.0434(4) 0.8952(2) 0.0546(13) Uani 1 1 d . . .
C62 C -1.3822(5) 0.0057(4) 0.8630(2) 0.0565(14) Uani 1 1 d . . .
C63 C -1.3011(4) -0.0396(4) 0.83441(19) 0.0486(12) Uani 1 1 d . . .
C64 C -1.5388(6) 0.0087(6) 0.9276(3) 0.082(2) Uani 1 1 d . . .
C73 C -0.9070(4) 0.1961(3) 0.70225(17) 0.0386(10) Uani 1 1 d . . .
C74 C -0.9565(4) 0.1127(3) 0.73380(16) 0.0350(10) Uani 1 1 d . . .
C75 C -1.0885(4) 0.1047(4) 0.7284(2) 0.0497(12) Uani 1 1 d . . .
C76 C -0.9661(4) 0.2886(3) 0.71501(16) 0.0399(10) Uani 1 1 d . . .
C77 C -1.0159(5) 0.3646(4) 0.72665(19) 0.0501(12) Uani 1 1 d . . .
C78 C -0.9566(7) 0.5436(7) 0.7625(5) 0.148(5) Uani 1 1 d . . .
C79 C -1.1548(11) 0.5538(6) 0.6896(3) 0.132(4) Uani 1 1 d . . .
C80 C -1.1967(5) 0.4672(4) 0.7881(2) 0.0647(15) Uani 1 1 d . . .
C81 C -0.7738(4) 0.1914(4) 0.70696(18) 0.0444(11) Uani 1 1 d . . .
C82 C -0.6689(5) 0.1930(4) 0.70841(18) 0.0493(12) Uani 1 1 d . . .
C83 C -0.4682(6) 0.2523(5) 0.6471(3) 0.0781(19) Uani 1 1 d . . .
C84 C -0.3402(7) 0.2655(7) 0.6395(3) 0.101(3) Uani 1 1 d . . .
C85 C -0.4376(5) 0.0615(5) 0.7152(2) 0.0669(16) Uani 1 1 d . . .
C86 C -0.4709(7) 0.0001(5) 0.6788(3) 0.088(2) Uani 1 1 d . . .
C87 C -0.4619(6) 0.2579(6) 0.7546(3) 0.080(2) Uani 1 1 d . . .
C88 C -0.5087(9) 0.3635(6) 0.7502(4) 0.109(3) Uani 1 1 d . . .
C89 C -0.8813(6) 0.1121(4) 0.6346(2) 0.0613(15) Uani 1 1 d . . .
C90 C -0.7472(4) -0.1504(3) 0.80009(16) 0.0369(10) Uani 1 1 d . . .
C91 C -0.6322(4) -0.1287(3) 0.79382(17) 0.0437(11) Uani 1 1 d . . .
C92 C -0.5506(4) -0.1886(4) 0.76934(19) 0.0482(12) Uani 1 1 d . . .
C93 C -0.5839(4) -0.2721(4) 0.75324(18) 0.0491(12) Uani 1 1 d . . .
C94 C -0.7021(4) -0.2914(3) 0.76047(18) 0.0441(11) Uani 1 1 d . . .
C95 C -0.7820(4) -0.2319(3) 0.78352(17) 0.0409(10) Uani 1 1 d . . .
C96 C -0.4956(5) -0.3366(5) 0.7259(3) 0.0719(17) Uani 1 1 d . . .
C105 C -0.7437(4) -0.1073(3) 0.57986(16) 0.0365(10) Uani 1 1 d . . .
C106 C -0.6806(4) -0.0386(3) 0.54477(17) 0.0397(10) Uani 1 1 d . . .
C107 C -0.5489(5) -0.0388(4) 0.5496(2) 0.0585(14) Uani 1 1 d . . .
C108 C -0.8738(4) -0.0996(3) 0.57355(16) 0.0405(10) Uani 1 1 d . . .
C109 C -0.9806(4) -0.0954(3) 0.57406(18) 0.0444(11) Uani 1 1 d . . .
C110 C -1.1883(7) -0.1622(6) 0.6296(3) 0.096(2) Uani 1 1 d . . .
C111 C -1.2083(5) 0.0391(5) 0.5724(3) 0.080(2) Uani 1 1 d . . .
C112 C -1.1938(7) -0.1414(6) 0.5244(3) 0.096(2) Uani 1 1 d . . .
C113 C -0.7598(5) -0.1371(4) 0.6631(2) 0.0599(14) Uani 1 1 d . . .
C114 C -0.6908(4) -0.2093(3) 0.57534(18) 0.0461(11) Uani 1 1 d . . .
C115 C -0.6476(5) -0.2925(4) 0.5733(2) 0.0535(13) Uani 1 1 d . . .
C116 C -0.5665(13) -0.4310(10) 0.5055(5) 0.191(8) Uani 1 1 d . . .
C117 C -0.6886(9) -0.4376(7) 0.4852(4) 0.121(3) Uani 1 1 d . . .
C118 C -0.6862(11) -0.4999(7) 0.5997(5) 0.132(4) Uani 1 1 d . . .
C119 C -0.7251(14) -0.4863(9) 0.6462(6) 0.168(5) Uani 1 1 d . . .
C120 C -0.4389(7) -0.4409(5) 0.5985(3) 0.092(2) Uani 1 1 d . . .
C121 C -0.3546(8) -0.3641(8) 0.5844(5) 0.142(4) Uani 1 1 d . . .
C122 C -0.8722(4) 0.2225(3) 0.49101(16) 0.0375(10) Uani 1 1 d . . .
C123 C -0.9946(4) 0.2144(4) 0.4962(2) 0.0499(12) Uani 1 1 d . . .
C124 C -1.0615(4) 0.2668(4) 0.5279(2) 0.0562(14) Uani 1 1 d . . .
C125 C -1.0101(5) 0.3255(4) 0.5547(2) 0.0550(13) Uani 1 1 d . . .
C126 C -0.8886(5) 0.3287(4) 0.5506(2) 0.0551(13) Uani 1 1 d . . .
C127 C -0.8167(4) 0.2791(4) 0.5197(2) 0.0529(13) Uani 1 1 d . . .
C128 C -1.0842(6) 0.3821(5) 0.5901(2) 0.0780(19) Uani 1 1 d . . .
C137 C -0.4694(6) -0.4512(4) 0.3651(2) 0.0606(15) Uani 1 1 d . . .
C138 C -0.5309(6) -0.5352(4) 0.3918(2) 0.0637(16) Uani 1 1 d . . .
C139 C -0.6482(8) -0.5511(5) 0.3733(4) 0.116(4) Uani 1 1 d . . .
C140 C -0.5389(6) -0.3574(4) 0.3724(2) 0.0603(15) Uani 1 1 d . . .
C141 C -0.5905(6) -0.2792(4) 0.3785(2) 0.0657(16) Uani 1 1 d . . .
C142 C -0.5310(9) -0.1031(7) 0.4141(5) 0.151(5) Uani 1 1 d . . .
C143 C -0.7769(6) -0.1654(6) 0.4384(4) 0.097(3) Uani 1 1 d . . .
C144 C -0.7236(15) -0.0915(8) 0.3397(5) 0.187(7) Uani 1 1 d . . .
C145 C -0.3989(15) -0.5363(6) 0.3009(3) 0.178(7) Uani 1 1 d . . .
C146 C -0.3464(6) -0.4515(4) 0.3823(2) 0.0584(15) Uani 1 1 d . . .
C147 C -0.2467(7) -0.4479(5) 0.3966(3) 0.080(2) Uani 1 1 d . . .
C148 C -0.0399(7) -0.3271(5) 0.3861(4) 0.099(3) Uani 1 1 d . . .
C149 C -0.1143(11) -0.2342(6) 0.3943(4) 0.129(4) Uani 1 1 d . . .
C150 C 0.0044(7) -0.5488(7) 0.4169(4) 0.113(3) Uani 1 1 d . . .
C151 C 0.0275(8) -0.5742(7) 0.3687(4) 0.116(3) Uani 1 1 d . . .
C152 C -0.1261(7) -0.4172(8) 0.4839(3) 0.109(3) Uani 1 1 d . . .
C153 C -0.0149(11) -0.3987(8) 0.5083(5) 0.152(5) Uani 1 1 d . . .
C154 C -0.3316(4) -0.7951(4) 0.44845(18) 0.0464(12) Uani 1 1 d . . .
C155 C -0.2495(4) -0.7435(4) 0.4206(2) 0.0505(12) Uani 1 1 d . . .
C156 C -0.1755(5) -0.7905(4) 0.3897(2) 0.0630(15) Uani 1 1 d . . .
C157 C -0.1756(5) -0.8899(4) 0.3876(2) 0.0639(15) Uani 1 1 d . . .
C158 C -0.2532(5) -0.9398(4) 0.4162(2) 0.0624(15) Uani 1 1 d . . .
C159 C -0.3337(5) -0.8924(4) 0.4454(2) 0.0536(13) Uani 1 1 d . . .
C160 C -0.0907(7) -0.9416(6) 0.3530(3) 0.095(2) Uani 1 1 d . . .
C169 C -0.4516(4) -0.7945(3) 0.25335(17) 0.0390(10) Uani 1 1 d . . .
C170 C -0.3870(4) -0.7205(3) 0.22189(16) 0.0377(10) Uani 1 1 d . . .
C171 C -0.2571(4) -0.7188(4) 0.2297(2) 0.0574(14) Uani 1 1 d . . .
C172 C -0.5789(4) -0.7889(3) 0.24230(16) 0.0402(10) Uani 1 1 d . . .
C173 C -0.6868(5) -0.7891(4) 0.23587(19) 0.0512(12) Uani 1 1 d . . .
C174 C -0.8772(9) -0.9177(8) 0.2350(4) 0.128(4) Uani 1 1 d . . .
C175 C -0.9259(8) -0.7269(12) 0.2694(9) 0.252(11) Uani 1 1 d . . .
C176 C -0.8894(12) -0.7303(14) 0.1727(7) 0.324(16) Uani 1 1 d . . .
C177 C -0.4927(6) -0.8283(5) 0.33560(19) 0.0652(15) Uani 1 1 d . . .
C178 C -0.3934(4) -0.8934(3) 0.24842(18) 0.0405(10) Uani 1 1 d . . .
C179 C -0.3488(5) -0.9749(4) 0.24206(19) 0.0490(12) Uani 1 1 d . . .
C180 C -0.4058(8) -1.1180(6) 0.1814(4) 0.105(3) Uani 1 1 d . . .
C181 C -0.5346(9) -1.0926(7) 0.1923(5) 0.133(4) Uani 1 1 d . . .
C182 C -0.3145(11) -1.1842(6) 0.2797(3) 0.123(4) Uani 1 1 d . . .
C183 C -0.2717(15) -1.2873(6) 0.2755(4) 0.179(6) Uani 1 1 d . . .
C184 C -0.1429(9) -1.1007(6) 0.2059(4) 0.102(3) Uani 1 1 d . . .
C185 C -0.1272(11) -1.0159(17) 0.1679(8) 0.251(13) Uani 1 1 d . . .
C186 C -0.5881(4) -0.4683(3) 0.17123(17) 0.0421(11) Uani 1 1 d . . .
C187 C -0.6966(5) -0.5019(4) 0.1840(2) 0.0577(14) Uani 1 1 d . . .
C188 C -0.7665(5) -0.4592(5) 0.2186(3) 0.0737(18) Uani 1 1 d . . .
C189 C -0.7306(5) -0.3879(5) 0.2404(2) 0.0661(16) Uani 1 1 d . . .
C190 C -0.6187(6) -0.3563(4) 0.2280(2) 0.0666(16) Uani 1 1 d . . .
C191 C -0.5490(5) -0.3941(4) 0.1939(2) 0.0612(14) Uani 1 1 d . . .
C192 C -0.8069(4) -0.3405(4) 0.27698(18) 0.093(2) Uani 1 1 d . . .
H40 H -1.0097 -0.2593 0.8307 0.120 Uiso 1 1 calc R . .
H14A H -0.6634 -0.0324 1.0489 0.123 Uiso 1 1 calc R . .
H14B H -0.7708 0.0024 1.0154 0.120 Uiso 1 1 calc R . .
H18A H -0.6392 -0.2183 1.0093 0.120 Uiso 1 1 calc R . .
H18B H -0.7343 -0.2913 1.0186 0.120 Uiso 1 1 calc R . .
H23A H -1.1721 0.2112 1.0877 0.120 Uiso 0.50 1 calc PR A 1
H23B H -1.2147 0.1435 1.1307 0.120 Uiso 0.50 1 calc PR A 1
H23C H -1.2674 0.2536 1.1229 0.120 Uiso 0.50 1 calc PR A 1
H23D H -1.2634 0.2397 1.0231 0.120 Uiso 0.50 1 calc PR A 2
H23E H -1.2579 0.2554 1.0758 0.120 Uiso 0.50 1 calc PR A 2
H23F H -1.3638 0.3095 1.0450 0.120 Uiso 0.50 1 calc PR A 2
H50A H -0.7693 -0.8329 0.8514 0.120 Uiso 1 1 calc R B 1
H50B H -0.8198 -0.7332 0.8245 0.120 Uiso 1 1 calc R B 1
H51A H -0.6594 -0.7169 0.8463 0.120 Uiso 0.30 1 calc PR C 1
H51B H -0.6814 -0.7694 0.8963 0.120 Uiso 0.30 1 calc PR C 1
H51C H -0.7500 -0.6662 0.8806 0.120 Uiso 0.30 1 calc PR C 1
H51D H -0.6946 -0.7017 0.8137 0.120 Uiso 0.70 1 calc PR C 2
H51E H -0.7674 -0.6351 0.8473 0.120 Uiso 0.70 1 calc PR C 2
H51F H -0.8307 -0.6663 0.8048 0.120 Uiso 0.70 1 calc PR C 2
H152A H -0.1874 -0.3622 0.4854 0.120 Uiso 1 1 calc R . .
H152B H -0.1567 -0.4743 0.5001 0.120 Uiso 1 1 calc R . .
H192A H -0.7657 -0.2919 0.2884 0.120 Uiso 1 1 calc R . .
H192B H -0.8221 -0.3888 0.3023 0.120 Uiso 1 1 calc R . .
H192C H -0.8815 -0.3104 0.2636 0.120 Uiso 1 1 calc R . .
H11A H -1.4089 -0.1689 1.0343 0.121 Uiso 1 1 d R . .
H11B H -1.4301 -0.2051 1.0871 0.121 Uiso 1 1 d R . .
H11C H -1.3918 -0.2805 1.0517 0.121 Uiso 1 1 d R . .
H15A H -0.7714 0.1042 1.0723 0.123 Uiso 1 1 d R . .
H15B H -0.7782 0.0166 1.1113 0.124 Uiso 1 1 d R . .
H15C H -0.8866 0.0509 1.0780 0.122 Uiso 1 1 d R . .
H16A H -0.7531 -0.2839 1.1146 0.121 Uiso 1 1 d R . .
H16B H -0.6746 -0.2020 1.1224 0.121 Uiso 1 1 d R . .
H17A H -0.8111 -0.2209 1.1839 0.121 Uiso 1 1 d R . .
H17B H -0.9180 -0.1983 1.1491 0.121 Uiso 1 1 d R . .
H17C H -0.8395 -0.1165 1.1569 0.121 Uiso 1 1 d R . .
H19A H -0.7231 -0.2364 0.9399 0.122 Uiso 1 1 d R . .
H19B H -0.7561 -0.1285 0.9503 0.121 Uiso 1 1 d R . .
H19C H -0.8505 -0.2025 0.9598 0.121 Uiso 1 1 d R . .
H20A H -1.1825 -0.1061 0.9252 0.121 Uiso 1 1 d R . .
H20B H -1.0811 -0.0908 0.9587 0.121 Uiso 1 1 d R . .
H20C H -1.2030 -0.0226 0.9575 0.121 Uiso 1 1 d R . .
H24A H -1.5598 0.2521 1.0183 0.121 Uiso 1 1 d R . .
H24B H -1.5666 0.1404 1.0186 0.125 Uiso 1 1 d R . .
H24C H -1.4443 0.2119 0.9870 0.120 Uiso 1 1 d R . .
H25A H -1.5223 0.2128 1.1197 0.122 Uiso 1 1 d R . .
H25B H -1.4390 0.1213 1.1418 0.124 Uiso 1 1 d R . .
H25C H -1.5432 0.1086 1.1091 0.123 Uiso 1 1 d R . .
H27 H -0.9119 -0.3939 1.1222 0.121 Uiso 1 1 d R . .
H28 H -0.7879 -0.4841 1.0717 0.121 Uiso 1 1 d R . .
H30 H -1.0510 -0.6477 1.0551 0.121 Uiso 1 1 d R . .
H31 H -1.1734 -0.5657 1.1069 0.121 Uiso 1 1 d R . .
H32A H -0.8682 -0.6762 1.0139 0.122 Uiso 1 1 d R . .
H32B H -0.7562 -0.6588 1.0413 0.122 Uiso 1 1 d R . .
H32C H -0.8040 -0.5834 0.9993 0.123 Uiso 1 1 d R . .
H43A H -0.8814 -0.4283 0.9173 0.121 Uiso 1 1 d R . .
H43B H -0.9078 -0.3176 0.8987 0.121 Uiso 1 1 d R . .
H43C H -0.8815 -0.3951 0.8635 0.121 Uiso 1 1 d R . .
H47A H -1.2420 -0.8007 0.8452 0.121 Uiso 1 1 d R . .
H47B H -1.2114 -0.7183 0.8736 0.121 Uiso 1 1 d R . .
H47C H -1.1972 -0.8268 0.8966 0.121 Uiso 1 1 d R . .
H48A H -0.9065 -0.9206 0.9352 0.122 Uiso 1 1 d R . .
H48B H -0.8488 -0.8417 0.9582 0.120 Uiso 1 1 d R . .
H49A H -1.0088 -0.8956 1.0077 0.123 Uiso 1 1 d R . .
H49B H -1.0999 -0.8639 0.9671 0.122 Uiso 1 1 d R . .
H49C H -1.0422 -0.7850 0.9902 0.122 Uiso 1 1 d R . .
H52A H -1.0896 -0.3746 1.0205 0.121 Uiso 1 1 d R . .
H52B H -1.2030 -0.3766 0.9906 0.122 Uiso 1 1 d R . .
H52C H -1.0975 -0.3208 0.9696 0.121 Uiso 1 1 d R . .
H55A H -1.5744 -0.6396 0.9065 0.122 Uiso 1 1 d R . .
H55B H -1.4551 -0.6664 0.9344 0.128 Uiso 1 1 d R . .
H55C H -1.4506 -0.6375 0.8803 0.125 Uiso 1 1 d R . .
H56A H -1.6428 -0.4093 0.8671 0.122 Uiso 1 1 d R . .
H56B H -1.5186 -0.4165 0.8409 0.122 Uiso 1 1 d R . .
H56C H -1.5501 -0.3382 0.8754 0.122 Uiso 1 1 d R . .
H57A H -1.6519 -0.4667 0.9761 0.123 Uiso 1 1 d R . .
H57B H -1.5582 -0.3942 0.9807 0.123 Uiso 1 1 d R . .
H57C H -1.5309 -0.5036 1.0016 0.122 Uiso 1 1 d R . .
H59 H -1.3513 -0.2640 0.8706 0.121 Uiso 1 1 d R . .
H60 H -1.4886 -0.1789 0.9195 0.121 Uiso 1 1 d R . .
H62 H -1.3890 0.0768 0.8607 0.121 Uiso 1 1 d R . .
H63 H -1.2481 -0.0034 0.8137 0.120 Uiso 1 1 d R . .
H64A H -1.5325 0.0775 0.9238 0.122 Uiso 1 1 d R . .
H64B H -1.5148 -0.0148 0.9609 0.122 Uiso 1 1 d R . .
H64C H -1.6160 -0.0046 0.9238 0.121 Uiso 1 1 d R . .
H75A H -1.1194 0.1522 0.7041 0.121 Uiso 1 1 d R . .
H75B H -1.1290 0.1166 0.7575 0.121 Uiso 1 1 d R . .
H75C H -1.0966 0.0408 0.7219 0.121 Uiso 1 1 d R . .
H78A H -0.9843 0.6052 0.7730 0.121 Uiso 1 1 d R . .
H78B H -0.8949 0.5490 0.7402 0.121 Uiso 1 1 d R . .
H78C H -0.9197 0.5018 0.7910 0.123 Uiso 1 1 d R . .
H79A H -1.1929 0.6172 0.6968 0.121 Uiso 1 1 d R . .
H79B H -1.2178 0.5191 0.6798 0.125 Uiso 1 1 d R . .
H79C H -1.0989 0.5630 0.6648 0.122 Uiso 1 1 d R . .
H80A H -1.2312 0.5300 0.7969 0.121 Uiso 1 1 d R . .
H80B H -1.1597 0.4300 0.8160 0.123 Uiso 1 1 d R . .
H80C H -1.2572 0.4342 0.7779 0.121 Uiso 1 1 d R . .
H83A H -0.4883 0.2146 0.6238 0.121 Uiso 1 1 d R . .
H83B H -0.5111 0.3166 0.6423 0.121 Uiso 1 1 d R . .
H84A H -0.3254 0.2952 0.6094 0.122 Uiso 1 1 d R . .
H84B H -0.2921 0.2012 0.6443 0.122 Uiso 1 1 d R . .
H84C H -0.3148 0.3031 0.6627 0.123 Uiso 1 1 d R . .
H85A H -0.3484 0.0578 0.7158 0.121 Uiso 1 1 d R . .
H85B H -0.4596 0.0307 0.7463 0.121 Uiso 1 1 d R . .
H86A H -0.4333 -0.0650 0.6849 0.122 Uiso 1 1 d R . .
H86B H -0.4448 0.0290 0.6488 0.121 Uiso 1 1 d R . .
H86C H -0.5560 0.0019 0.6793 0.122 Uiso 1 1 d R . .
H87A H -0.4870 0.2263 0.7852 0.121 Uiso 1 1 d R . .
H87B H -0.3720 0.2515 0.7568 0.120 Uiso 1 1 d R . .
H88A H -0.4845 0.3980 0.7757 0.122 Uiso 1 1 d R . .
H88B H -0.5956 0.3737 0.7498 0.121 Uiso 1 1 d R . .
H88C H -0.4805 0.3988 0.7214 0.122 Uiso 1 1 d R . .
H89A H -0.9029 0.1163 0.6025 0.121 Uiso 1 1 d R . .
H89B H -0.9002 0.0531 0.6513 0.122 Uiso 1 1 d R . .
H89C H -0.7928 0.1113 0.6351 0.121 Uiso 1 1 d R . .
H91 H -0.6064 -0.0720 0.8062 0.120 Uiso 1 1 d R . .
H92 H -0.4670 -0.1721 0.7640 0.121 Uiso 1 1 d R . .
H94 H -0.7246 -0.3479 0.7503 0.120 Uiso 1 1 d R . .
H95 H -0.8616 -0.2443 0.7883 0.120 Uiso 1 1 d R . .
H96A H -0.5307 -0.3901 0.7181 0.121 Uiso 1 1 d R . .
H96B H -0.4237 -0.3612 0.7448 0.122 Uiso 1 1 d R . .
H96C H -0.4678 -0.2993 0.6982 0.121 Uiso 1 1 d R . .
H107A H -0.5168 -0.0845 0.5758 0.121 Uiso 1 1 d R . .
H107B H -0.5302 0.0258 0.5556 0.121 Uiso 1 1 d R . .
H107C H -0.5055 -0.0547 0.5219 0.121 Uiso 1 1 d R . .
H110A H -1.2685 -0.1609 0.6342 0.122 Uiso 1 1 d R . .
H110B H -1.1542 -0.1356 0.6576 0.122 Uiso 1 1 d R . .
H110C H -1.1468 -0.2284 0.6315 0.121 Uiso 1 1 d R . .
H111A H -1.2923 0.0467 0.5731 0.121 Uiso 1 1 d R . .
H111B H -1.1802 0.0753 0.5436 0.121 Uiso 1 1 d R . .
H111C H -1.1793 0.0699 0.5981 0.121 Uiso 1 1 d R . .
H112A H -1.2779 -0.1380 0.5241 0.122 Uiso 1 1 d R . .
H112B H -1.1574 -0.2078 0.5247 0.122 Uiso 1 1 d R . .
H112C H -1.1661 -0.1045 0.4959 0.122 Uiso 1 1 d R . .
H113A H -0.7321 -0.1141 0.6918 0.121 Uiso 1 1 d R . .
H113B H -0.7220 -0.2040 0.6636 0.121 Uiso 1 1 d R . .
H113C H -0.8411 -0.1325 0.6629 0.121 Uiso 1 1 d R . .
H116A H -0.5272 -0.3724 0.4911 0.123 Uiso 1 1 d R . .
H116B H -0.5054 -0.4861 0.5016 0.123 Uiso 1 1 d R . .
H117A H -0.6838 -0.4412 0.4540 0.127 Uiso 1 1 d R . .
H117B H -0.7419 -0.3787 0.4923 0.123 Uiso 1 1 d R . .
H117C H -0.7201 -0.4924 0.5028 0.122 Uiso 1 1 d R . .
H119A H -0.7771 -0.5317 0.6599 0.122 Uiso 1 1 d R . .
H119B H -0.7628 -0.4209 0.6486 0.128 Uiso 1 1 d R . .
H119C H -0.6536 -0.4951 0.6672 0.128 Uiso 1 1 d R . .
H120A H -0.4510 -0.4412 0.6342 0.123 Uiso 1 1 d R . .
H120B H -0.3941 -0.5039 0.5958 0.122 Uiso 1 1 d R . .
H121A H -0.2799 -0.3727 0.6008 0.122 Uiso 1 1 d R . .
H121B H -0.3944 -0.2980 0.5897 0.124 Uiso 1 1 d R . .
H121C H -0.3375 -0.3608 0.5514 0.120 Uiso 1 1 d R . .
H123 H -1.0282 0.1710 0.4789 0.120 Uiso 1 1 d R . .
H124 H -1.1441 0.2639 0.5307 0.121 Uiso 1 1 d R . .
H126 H -0.8468 0.3673 0.5703 0.121 Uiso 1 1 d R . .
H127 H -0.7274 0.2820 0.5170 0.121 Uiso 1 1 d R . .
H128A H -1.0309 0.4189 0.6057 0.123 Uiso 1 1 d R . .
H128B H -1.1179 0.3386 0.6130 0.121 Uiso 1 1 d R . .
H128C H -1.1441 0.4273 0.5744 0.122 Uiso 1 1 d R . .
H139A H -0.6699 -0.5029 0.3483 0.122 Uiso 1 1 d R . .
H139B H -0.7063 -0.5454 0.3988 0.120 Uiso 1 1 d R . .
H139C H -0.6418 -0.6147 0.3645 0.122 Uiso 1 1 d R . .
H142A H -0.5438 -0.0386 0.4223 0.121 Uiso 1 1 d R . .
H142B H -0.4586 -0.1003 0.3902 0.122 Uiso 1 1 d R . .
H142C H -0.4866 -0.1437 0.4414 0.123 Uiso 1 1 d R . .
H143A H -0.8086 -0.0986 0.4446 0.121 Uiso 1 1 d R . .
H143B H -0.7434 -0.1984 0.4672 0.123 Uiso 1 1 d R . .
H143C H -0.8389 -0.1961 0.4286 0.121 Uiso 1 1 d R . .
H144A H -0.7574 -0.0240 0.3435 0.123 Uiso 1 1 d R . .
H144B H -0.7824 -0.1224 0.3267 0.120 Uiso 1 1 d R . .
H144C H -0.6604 -0.0816 0.3139 0.121 Uiso 1 1 d R . .
H145A H -0.3880 -0.5352 0.2684 0.121 Uiso 1 1 d R . .
H145B H -0.4007 -0.5969 0.3169 0.122 Uiso 1 1 d R . .
H145C H -0.3029 -0.5255 0.3091 0.120 Uiso 1 1 d R . .
H148A H 0.0435 -0.3214 0.3935 0.122 Uiso 1 1 d R . .
H148B H -0.0405 -0.3344 0.3530 0.124 Uiso 1 1 d R . .
H149A H -0.0868 -0.1794 0.3757 0.125 Uiso 1 1 d R . .
H149B H -0.1124 -0.2253 0.4267 0.121 Uiso 1 1 d R . .
H149C H -0.1964 -0.2382 0.3861 0.120 Uiso 1 1 d R . .
H151A H 0.0775 -0.6347 0.3697 0.122 Uiso 1 1 d R . .
H151B H 0.0595 -0.5242 0.3500 0.122 Uiso 1 1 d R . .
H151C H -0.0508 -0.5833 0.3563 0.122 Uiso 1 1 d R . .
H153A H -0.0374 -0.3816 0.5441 0.120 Uiso 1 1 d R . .
H153B H 0.0252 -0.3408 0.4980 0.125 Uiso 1 1 d R . .
H153C H 0.0440 -0.4527 0.5151 0.123 Uiso 1 1 d R . .
H155 H -0.2443 -0.6746 0.4239 0.121 Uiso 1 1 d R . .
H156 H -0.1189 -0.7539 0.3701 0.121 Uiso 1 1 d R . .
H158 H -0.2514 -1.0085 0.4167 0.121 Uiso 1 1 d R . .
H159 H -0.3873 -0.9282 0.4635 0.121 Uiso 1 1 d R . .
H160A H -0.0971 -1.0078 0.3563 0.122 Uiso 1 1 d R . .
H160B H -0.0061 -0.9333 0.3614 0.120 Uiso 1 1 d R . .
H160C H -0.1041 -0.9101 0.3228 0.122 Uiso 1 1 d R . .
H171A H -0.2274 -0.7644 0.2561 0.120 Uiso 1 1 d R . .
H171B H -0.2411 -0.6540 0.2360 0.121 Uiso 1 1 d R . .
H171C H -0.2089 -0.7342 0.2025 0.122 Uiso 1 1 d R . .
H174A H -0.9586 -0.9221 0.2318 0.121 Uiso 1 1 d R . .
H174B H -0.8548 -0.9477 0.2679 0.121 Uiso 1 1 d R . .
H174C H -0.8286 -0.9575 0.2150 0.123 Uiso 1 1 d R . .
H175A H -1.0068 -0.7283 0.2666 0.120 Uiso 1 1 d R . .
H175B H -0.9043 -0.6618 0.2668 0.122 Uiso 1 1 d R . .
H175C H -0.8995 -0.7587 0.3009 0.123 Uiso 1 1 d R . .
H176A H -0.9732 -0.7250 0.1687 0.122 Uiso 1 1 d R . .
H176B H -0.8447 -0.7482 0.1473 0.123 Uiso 1 1 d R . .
H176C H -0.8759 -0.6555 0.1732 0.124 Uiso 1 1 d R . .
H177A H -0.4766 -0.8079 0.3660 0.121 Uiso 1 1 d R . .
H177B H -0.4571 -0.8953 0.3361 0.122 Uiso 1 1 d R . .
H177C H -0.5748 -0.8220 0.3309 0.121 Uiso 1 1 d R . .
H181A H -0.5808 -1.1054 0.1668 0.125 Uiso 1 1 d R . .
H181B H -0.5494 -1.0257 0.1967 0.121 Uiso 1 1 d R . .
H181C H -0.5540 -1.1327 0.2200 0.122 Uiso 1 1 d R . .
H183A H -0.2767 -1.3263 0.3054 0.126 Uiso 1 1 d R . .
H183B H -0.1804 -1.2924 0.2689 0.122 Uiso 1 1 d R . .
H183C H -0.3061 -1.3105 0.2522 0.129 Uiso 1 1 d R . .
H184A H -0.0892 -1.0903 0.2333 0.120 Uiso 1 1 d R . .
H184B H -0.1112 -1.1586 0.1959 0.121 Uiso 1 1 d R . .
H185A H -0.0435 -1.0103 0.1563 0.126 Uiso 1 1 d R . .
H185B H -0.1521 -0.9481 0.1779 0.127 Uiso 1 1 d R . .
H185C H -0.1741 -1.0164 0.1405 0.122 Uiso 1 1 d R . .
H187 H -0.7204 -0.5547 0.1698 0.121 Uiso 1 1 d R . .
H188 H -0.8428 -0.4789 0.2279 0.121 Uiso 1 1 d R . .
H190 H -0.5879 -0.3045 0.2435 0.121 Uiso 1 1 d R . .
H191 H -0.4682 -0.3718 0.1855 0.122 Uiso 1 1 d R . .
H72 H -1.0225 -0.0166 0.7941 0.121 Uiso 1 1 d R . .
H118A H -0.7622 -0.4933 0.5844 0.124 Uiso 1 1 d R . .
H118B H -0.6530 -0.5674 0.6030 0.122 Uiso 1 1 d R . .
H104 H -0.6014 0.0790 0.4778 0.122 Uiso 1 1 d R . .
H136 H -0.6078 -0.6698 0.4514 0.121 Uiso 1 1 d R . .
H150A H 0.0830 -0.5428 0.4287 0.121 Uiso 1 1 d R . .
H150B H -0.0273 -0.6019 0.4350 0.128 Uiso 1 1 d R . .
H182A H -0.2689 -1.1639 0.3054 0.122 Uiso 1 1 d R . .
H182B H -0.3947 -1.1820 0.2887 0.121 Uiso 1 1 d R . .
H180A H -0.3880 -1.0775 0.1522 0.124 Uiso 1 1 d R . .
H180B H -0.3926 -1.1845 0.1755 0.121 Uiso 1 1 d R . .
H168 H -0.3083 -0.5956 0.1547 0.123 Uiso 1 1 d R . .
H8 H -1.3271 -0.3379 1.1333 0.120 Uiso 1 1 d R . .
H46A H -1.0593 -0.7549 0.8209 0.120 Uiso 1 1 d R . .
H46B H -1.0464 -0.8636 0.8435 0.120 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0390(6) 0.0377(6) 0.0387(6) -0.0005(5) 0.0003(5) -0.0067(4)
S33 0.0344(5) 0.0345(6) 0.0355(6) -0.0041(5) -0.0044(4) -0.0014(4)
S65 0.0427(6) 0.0322(6) 0.0365(6) -0.0048(5) -0.0085(5) -0.0019(5)
S97 0.0388(6) 0.0350(6) 0.0415(6) -0.0001(5) -0.0038(5) -0.0015(5)
S129 0.0318(6) 0.0433(7) 0.0524(7) 0.0051(5) -0.0079(5) -0.0022(5)
S161 0.0401(6) 0.0392(6) 0.0409(6) -0.0007(5) -0.0038(5) -0.0070(5)
Si2 0.232(3) 0.0307(10) 0.1118(19) -0.0092(10) 0.093(2) 0.0062(13)
Si3 0.0407(7) 0.0602(9) 0.0526(8) 0.0015(7) -0.0042(6) -0.0115(6)
Si34 0.0573(9) 0.0820(12) 0.0809(13) 0.0200(10) 0.0060(8) -0.0205(9)
Si35 0.0883(11) 0.0264(7) 0.0699(11) -0.0119(7) 0.0156(8) 0.0036(7)
Si66 0.0703(9) 0.0323(7) 0.0588(9) -0.0137(6) 0.0093(7) 0.0027(6)
Si67 0.0438(7) 0.0622(9) 0.0546(9) 0.0009(7) -0.0002(6) -0.0081(6)
Si98 0.0392(7) 0.0484(8) 0.0761(11) -0.0007(7) -0.0024(7) -0.0099(6)
Si99 0.0740(10) 0.0390(8) 0.0857(12) -0.0218(8) -0.0101(9) 0.0128(7)
Si30 0.1042(14) 0.0413(9) 0.0830(13) -0.0071(8) -0.0087(10) 0.0007(9)
Si31 0.0611(10) 0.0624(11) 0.1147(17) 0.0154(10) 0.0097(10) -0.0090(8)
Si62 0.0441(8) 0.0719(11) 0.1100(16) 0.0022(10) -0.0165(9) -0.0204(8)
Si63 0.0815(10) 0.0280(7) 0.0604(9) -0.0072(6) 0.0091(8) -0.0034(7)
O4 0.059(2) 0.047(2) 0.047(2) -0.0084(15) -0.0035(15) -0.0178(16)
O5 0.0537(19) 0.0396(18) 0.0424(19) 0.0042(14) 0.0049(14) -0.0111(14)
O6 0.0464(18) 0.0349(17) 0.046(2) -0.0129(14) -0.0098(14) -0.0023(13)
O36 0.0436(17) 0.0428(18) 0.047(2) -0.0103(15) -0.0113(14) -0.0044(14)
O37 0.0412(17) 0.050(2) 0.0376(18) 0.0011(14) -0.0020(13) -0.0044(14)
O38 0.078(2) 0.0366(18) 0.0376(19) -0.0081(14) -0.0121(16) 0.0130(16)
O68 0.0500(18) 0.0380(17) 0.0379(18) -0.0028(14) -0.0008(14) -0.0033(14)
O69 0.061(2) 0.0394(18) 0.047(2) -0.0106(15) -0.0111(16) -0.0073(15)
O70 0.0592(19) 0.0316(17) 0.0362(18) -0.0055(13) -0.0050(14) 0.0077(14)
O100 0.054(2) 0.048(2) 0.051(2) -0.0080(16) -0.0120(16) -0.0049(15)
O101 0.0436(17) 0.0450(19) 0.0431(19) 0.0042(15) 0.0002(14) -0.0063(14)
O102 0.0576(19) 0.0366(17) 0.0346(18) -0.0038(14) -0.0057(14) 0.0022(14)
O132 0.0323(17) 0.059(2) 0.071(3) 0.0069(18) -0.0086(16) -0.0076(15)
O133 0.0387(17) 0.056(2) 0.051(2) -0.0041(16) -0.0071(14) -0.0072(15)
O134 0.238(7) 0.043(3) 0.048(3) -0.006(2) -0.024(3) 0.002(3)
O164 0.0528(19) 0.052(2) 0.046(2) -0.0042(16) -0.0096(15) -0.0140(15)
O165 0.0515(19) 0.0442(19) 0.046(2) 0.0112(15) -0.0035(15) -0.0144(15)
O166 0.063(2) 0.0462(19) 0.0320(18) -0.0090(14) -0.0050(14) -0.0088(15)
N7 0.045(2) 0.0281(19) 0.040(2) -0.0038(16) 0.0041(16) -0.0077(16)
N8 0.0347(19) 0.038(2) 0.042(2) -0.0029(17) -0.0002(16) 0.0010(15)
N39 0.0370(19) 0.0284(19) 0.038(2) -0.0024(15) -0.0009(15) 0.0038(15)
N40 0.0296(18) 0.0290(19) 0.046(2) 0.0027(16) -0.0066(15) -0.0004(14)
N71 0.0362(19) 0.0297(19) 0.043(2) -0.0099(16) -0.0019(16) 0.0008(15)
N72 0.0374(19) 0.0278(19) 0.042(2) 0.0011(16) -0.0078(16) 0.0034(15)
N103 0.039(2) 0.030(2) 0.040(2) -0.0014(16) 0.0030(16) 0.0000(15)
N104 0.0337(19) 0.040(2) 0.048(2) 0.0036(18) -0.0021(16) 0.0007(16)
N135 0.056(2) 0.033(2) 0.048(2) -0.0033(18) -0.0028(19) -0.0041(18)
N136 0.036(2) 0.040(2) 0.059(3) 0.0038(19) -0.0060(18) -0.0020(16)
N167 0.0290(18) 0.0296(19) 0.046(2) -0.0043(16) 0.0021(15) -0.0035(15)
N168 0.0357(19) 0.033(2) 0.044(2) 0.0012(17) 0.0054(16) -0.0052(15)
C9 0.041(2) 0.033(2) 0.035(2) -0.0068(19) -0.0024(18) -0.0027(18)
C10 0.036(2) 0.031(2) 0.043(3) -0.007(2) 0.0025(19) 0.0001(18)
C11 0.035(2) 0.051(3) 0.070(4) -0.002(3) -0.009(2) -0.005(2)
C12 0.050(3) 0.037(3) 0.040(3) -0.003(2) -0.002(2) -0.008(2)
C13 0.047(3) 0.055(3) 0.035(3) 0.006(2) -0.003(2) -0.015(2)
C14 0.066(4) 0.076(4) 0.070(4) 0.009(3) -0.009(3) -0.022(3)
C15 0.126(7) 0.079(5) 0.104(7) -0.001(5) 0.015(5) -0.032(5)
C16 0.051(3) 0.069(4) 0.069(4) 0.010(3) -0.009(3) -0.006(3)
C17 0.078(4) 0.124(6) 0.044(3) 0.018(4) 0.001(3) 0.004(4)
C18 0.056(3) 0.113(6) 0.071(4) -0.029(4) 0.001(3) -0.004(3)
C19 0.082(5) 0.156(8) 0.063(5) -0.037(5) 0.000(4) -0.036(5)
C20 0.065(3) 0.066(4) 0.037(3) 0.001(2) -0.003(2) -0.010(3)
C21 0.055(3) 0.038(3) 0.045(3) -0.006(2) -0.003(2) -0.010(2)
C22 0.099(4) 0.031(3) 0.063(4) -0.015(3) 0.014(3) 0.001(3)
C24 0.31(2) 0.154(12) 0.155(13) 0.051(10) 0.004(12) 0.129(13)
C25 0.111(6) 0.074(5) 0.081(5) -0.029(4) 0.010(4) -0.004(4)
C26 0.030(2) 0.038(2) 0.036(2) 0.0043(19) -0.0055(17) -0.0015(18)
C27 0.040(3) 0.046(3) 0.056(3) -0.001(2) -0.006(2) -0.013(2)
C28 0.033(3) 0.084(4) 0.061(4) -0.010(3) 0.002(2) -0.005(3)
C29 0.044(3) 0.065(3) 0.043(3) -0.004(2) -0.003(2) 0.014(2)
C30 0.059(3) 0.044(3) 0.052(3) -0.006(2) 0.000(2) -0.002(2)
C31 0.041(2) 0.042(3) 0.053(3) -0.004(2) 0.009(2) -0.003(2)
C32 0.064(4) 0.084(5) 0.072(4) -0.018(4) -0.003(3) 0.015(3)
C41 0.048(3) 0.029(2) 0.034(2) -0.0046(18) -0.0031(19) 0.0036(19)
C42 0.039(2) 0.035(2) 0.041(3) -0.011(2) -0.0041(19) 0.0005(19)
C43 0.038(3) 0.049(3) 0.081(4) -0.002(3) -0.016(3) 0.002(2)
C44 0.051(3) 0.044(3) 0.042(3) -0.005(2) 0.000(2) -0.003(2)
C45 0.060(3) 0.030(3) 0.054(3) -0.010(2) 0.004(2) 0.006(2)
C46 0.165(8) 0.065(4) 0.071(5) -0.039(4) -0.025(5) 0.003(5)
C47 0.164(10) 0.072(5) 0.166(11) -0.001(6) -0.062(8) -0.039(6)
C48 0.124(6) 0.050(4) 0.071(5) -0.005(3) -0.008(4) 0.010(4)
C49 0.130(7) 0.088(5) 0.071(5) 0.006(4) 0.009(4) -0.020(4)
C50 0.187(10) 0.041(4) 0.193(11) -0.018(5) 0.131(9) 0.002(5)
C52 0.106(5) 0.052(3) 0.050(3) -0.022(3) -0.016(3) 0.022(3)
C53 0.052(3) 0.037(3) 0.043(3) -0.003(2) 0.006(2) 0.008(2)
C54 0.054(3) 0.054(3) 0.066(4) 0.006(3) 0.005(3) -0.006(3)
C55 0.139(9) 0.115(8) 0.256(17) 0.038(9) -0.062(10) -0.065(7)
C56 0.048(4) 0.166(9) 0.156(9) 0.076(7) -0.024(4) -0.029(4)
C57 0.084(6) 0.256(14) 0.112(8) 0.014(9) 0.050(5) -0.014(7)
C58 0.038(2) 0.034(2) 0.034(2) -0.0081(19) -0.0083(18) 0.0068(18)
C59 0.038(2) 0.057(3) 0.056(3) -0.007(3) 0.006(2) -0.005(2)
C60 0.046(3) 0.068(4) 0.059(3) -0.008(3) 0.009(2) -0.004(2)
C61 0.042(3) 0.060(4) 0.058(3) -0.017(3) -0.002(2) 0.015(2)
C62 0.059(3) 0.050(3) 0.058(4) -0.014(3) -0.017(3) 0.013(3)
C63 0.049(3) 0.046(3) 0.049(3) -0.009(2) -0.007(2) 0.004(2)
C64 0.070(4) 0.103(5) 0.077(5) -0.046(4) 0.011(3) 0.010(4)
C73 0.045(2) 0.028(2) 0.042(3) -0.0098(19) 0.0003(19) 0.0048(19)
C74 0.036(2) 0.032(2) 0.038(2) -0.0112(19) -0.0018(19) 0.0014(18)
C75 0.036(2) 0.042(3) 0.069(4) 0.000(2) -0.013(2) -0.003(2)
C76 0.050(3) 0.031(3) 0.037(3) -0.0011(19) -0.004(2) 0.000(2)
C77 0.065(3) 0.038(3) 0.047(3) -0.011(2) 0.000(2) 0.001(2)
C78 0.084(5) 0.123(7) 0.270(15) -0.142(9) 0.051(7) -0.039(5)
C79 0.229(11) 0.064(5) 0.078(6) 0.004(4) 0.011(6) 0.068(6)
C80 0.074(4) 0.045(3) 0.076(4) -0.016(3) 0.010(3) -0.001(3)
C81 0.047(3) 0.041(3) 0.044(3) -0.002(2) 0.000(2) -0.003(2)
C82 0.048(3) 0.057(3) 0.039(3) 0.002(2) 0.003(2) -0.002(2)
C83 0.069(4) 0.076(4) 0.078(5) 0.021(3) 0.008(3) 0.005(3)
C84 0.083(5) 0.122(7) 0.090(6) 0.023(5) 0.012(4) -0.012(4)
C85 0.051(3) 0.072(4) 0.075(4) 0.008(3) -0.006(3) -0.016(3)
C86 0.089(5) 0.075(5) 0.099(6) -0.018(4) 0.011(4) -0.008(4)
C87 0.066(4) 0.103(6) 0.079(5) -0.024(4) 0.001(3) -0.025(4)
C88 0.135(7) 0.093(6) 0.112(7) -0.042(5) 0.004(6) -0.031(5)
C89 0.092(4) 0.042(3) 0.048(3) -0.018(2) -0.008(3) 0.013(3)
C90 0.033(2) 0.037(2) 0.039(3) 0.0048(19) -0.0100(18) -0.0053(18)
C91 0.047(3) 0.041(3) 0.043(3) -0.003(2) -0.011(2) -0.006(2)
C92 0.031(2) 0.054(3) 0.060(3) -0.009(2) -0.012(2) -0.001(2)
C93 0.049(3) 0.046(3) 0.046(3) -0.004(2) -0.005(2) 0.018(2)
C94 0.049(3) 0.034(3) 0.051(3) -0.007(2) -0.008(2) -0.004(2)
C95 0.041(2) 0.037(3) 0.045(3) -0.007(2) 0.002(2) -0.007(2)
C96 0.053(3) 0.079(4) 0.081(5) -0.022(3) 0.009(3) 0.013(3)
C105 0.035(2) 0.027(2) 0.043(3) -0.0022(19) -0.0023(19) 0.0081(17)
C106 0.035(2) 0.029(2) 0.051(3) -0.003(2) -0.003(2) 0.0087(18)
C107 0.046(3) 0.058(3) 0.064(4) 0.013(3) -0.007(2) 0.007(2)
C108 0.048(3) 0.034(2) 0.038(3) -0.0025(19) 0.002(2) -0.002(2)
C109 0.049(3) 0.034(3) 0.050(3) -0.005(2) -0.003(2) -0.004(2)
C110 0.074(4) 0.110(6) 0.098(6) 0.025(5) 0.019(4) -0.025(4)
C111 0.041(3) 0.066(4) 0.127(6) 0.003(4) 0.001(3) 0.006(3)
C112 0.090(5) 0.101(6) 0.105(6) -0.012(5) -0.031(4) -0.039(4)
C113 0.081(4) 0.049(3) 0.046(3) 0.006(2) -0.010(3) -0.008(3)
C114 0.052(3) 0.030(3) 0.054(3) -0.007(2) -0.007(2) 0.008(2)
C115 0.054(3) 0.045(3) 0.062(4) -0.015(3) -0.005(2) -0.002(2)
C116 0.226(13) 0.178(12) 0.165(12) -0.127(11) -0.089(10) 0.116(10)
C117 0.121(7) 0.106(7) 0.139(9) -0.021(6) -0.015(6) -0.016(5)
C118 0.157(9) 0.064(5) 0.171(12) 0.011(6) -0.045(8) -0.008(5)
C119 0.218(14) 0.133(10) 0.153(13) 0.030(9) -0.006(11) -0.064(9)
C120 0.097(5) 0.056(4) 0.117(7) -0.012(4) -0.001(4) 0.015(4)
C121 0.066(5) 0.152(9) 0.204(13) 0.000(9) 0.006(6) -0.021(5)
C122 0.039(2) 0.034(2) 0.037(2) 0.0007(19) -0.0022(19) 0.0018(18)
C123 0.035(2) 0.052(3) 0.060(3) -0.002(2) -0.007(2) 0.003(2)
C124 0.033(2) 0.056(3) 0.074(4) 0.003(3) -0.002(2) 0.006(2)
C125 0.060(3) 0.036(3) 0.062(4) 0.001(2) 0.015(3) 0.008(2)
C126 0.055(3) 0.048(3) 0.063(4) -0.017(3) -0.001(3) -0.001(2)
C127 0.041(3) 0.056(3) 0.064(3) -0.015(3) 0.006(2) -0.009(2)
C128 0.093(5) 0.065(4) 0.063(4) 0.009(3) 0.023(3) 0.020(3)
C137 0.095(4) 0.036(3) 0.050(3) -0.007(2) -0.021(3) 0.000(3)
C138 0.079(4) 0.033(3) 0.077(4) 0.003(3) -0.031(3) -0.004(3)
C139 0.128(7) 0.060(4) 0.161(9) 0.027(5) -0.106(7) -0.022(4)
C140 0.088(4) 0.035(3) 0.058(4) -0.004(2) -0.021(3) -0.005(3)
C141 0.079(4) 0.045(4) 0.073(4) 0.000(3) -0.017(3) -0.010(3)
C142 0.112(7) 0.104(7) 0.258(15) -0.107(9) 0.049(8) -0.031(5)
C143 0.070(4) 0.079(5) 0.151(8) -0.046(5) 0.003(4) -0.019(4)
C144 0.335(19) 0.082(7) 0.113(9) -0.005(6) -0.025(10) 0.090(9)
C145 0.41(2) 0.050(5) 0.064(5) -0.020(4) -0.032(8) 0.046(7)
C146 0.079(4) 0.034(3) 0.059(4) -0.003(2) 0.020(3) -0.004(3)
C147 0.073(4) 0.055(4) 0.103(6) 0.008(3) 0.044(4) 0.002(3)
C148 0.095(5) 0.059(4) 0.139(8) 0.014(4) 0.023(5) -0.027(4)
C149 0.216(11) 0.048(4) 0.108(7) 0.015(4) 0.015(7) 0.018(5)
C150 0.070(5) 0.098(6) 0.170(10) -0.011(6) 0.012(5) -0.013(4)
C151 0.100(6) 0.092(6) 0.153(10) -0.019(6) 0.008(6) 0.008(5)
C152 0.083(5) 0.150(8) 0.084(6) 0.028(5) -0.011(4) -0.018(5)
C153 0.152(10) 0.130(9) 0.176(13) 0.007(8) -0.062(9) -0.032(7)
C154 0.040(3) 0.050(3) 0.045(3) 0.008(2) -0.010(2) -0.005(2)
C155 0.045(3) 0.042(3) 0.065(4) -0.005(2) -0.004(2) -0.008(2)
C156 0.056(3) 0.056(3) 0.077(4) -0.013(3) 0.008(3) -0.004(3)
C157 0.058(3) 0.059(4) 0.078(4) -0.024(3) -0.004(3) -0.001(3)
C158 0.071(4) 0.042(3) 0.074(4) -0.014(3) -0.002(3) -0.003(3)
C159 0.059(3) 0.036(3) 0.062(3) 0.010(2) -0.008(3) -0.003(2)
C160 0.093(5) 0.088(5) 0.107(6) -0.038(5) 0.023(4) -0.002(4)
C169 0.038(2) 0.037(3) 0.043(3) -0.009(2) 0.0040(19) -0.0058(19)
C170 0.043(2) 0.032(2) 0.039(3) -0.007(2) -0.002(2) -0.0056(19)
C171 0.039(3) 0.041(3) 0.086(4) 0.011(3) -0.007(3) 0.001(2)
C172 0.044(3) 0.039(3) 0.037(3) -0.002(2) -0.002(2) -0.007(2)
C173 0.051(3) 0.054(3) 0.048(3) 0.004(2) -0.005(2) -0.013(2)
C174 0.109(7) 0.130(8) 0.150(10) 0.010(7) -0.026(6) -0.058(6)
C175 0.044(5) 0.237(16) 0.50(3) -0.18(2) 0.042(10) -0.015(7)
C176 0.153(10) 0.40(2) 0.38(2) 0.33(2) -0.193(14) -0.172(13)
C177 0.094(4) 0.070(4) 0.033(3) -0.005(3) 0.000(3) -0.018(3)
C178 0.040(2) 0.033(3) 0.049(3) -0.004(2) -0.008(2) -0.007(2)
C179 0.055(3) 0.040(3) 0.051(3) 0.001(2) -0.002(2) -0.008(2)
C180 0.124(7) 0.077(5) 0.127(8) -0.063(5) 0.009(5) -0.021(5)
C181 0.108(7) 0.117(7) 0.193(12) -0.057(8) -0.037(7) -0.040(6)
C182 0.227(11) 0.058(5) 0.072(5) 0.003(4) 0.053(6) 0.000(5)
C183 0.358(19) 0.053(5) 0.107(8) 0.019(5) 0.081(10) -0.002(7)
C184 0.117(6) 0.067(5) 0.114(7) -0.002(4) 0.057(5) 0.002(4)
C185 0.107(9) 0.41(3) 0.30(3) -0.24(2) 0.053(12) -0.091(13)
C186 0.039(2) 0.039(3) 0.045(3) 0.000(2) -0.005(2) 0.004(2)
C187 0.043(3) 0.069(4) 0.062(4) -0.011(3) 0.005(2) -0.007(2)
C188 0.045(3) 0.094(5) 0.082(5) -0.010(4) 0.002(3) -0.008(3)
C189 0.058(3) 0.073(4) 0.058(4) 0.001(3) 0.003(3) 0.023(3)
C190 0.075(4) 0.053(3) 0.070(4) -0.019(3) -0.008(3) 0.014(3)
C191 0.063(3) 0.061(3) 0.061(4) -0.012(3) -0.002(3) -0.006(3)
C192 0.101(5) 0.095(5) 0.071(5) -0.001(4) 0.021(4) 0.028(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.427(3) . ?
S1 O5 1.450(3) . ?
S1 N8 1.655(4) . ?
S1 C26 1.763(5) . ?
S33 O36 1.434(3) . ?
S33 O37 1.435(3) . ?
S33 N40 1.637(3) . ?
S33 C58 1.775(4) . ?
S65 O69 1.417(3) . ?
S65 O68 1.440(3) . ?
S65 N72 1.640(4) . ?
S65 C90 1.758(5) . ?
S97 O100 1.421(3) . ?
S97 O101 1.438(3) . ?
S97 N104 1.662(4) . ?
S97 C122 1.751(5) . ?
S129 O133 1.423(3) . ?
S129 O132 1.445(4) . ?
S129 N136 1.654(4) . ?
S129 C154 1.750(5) . ?
S161 O164 1.429(3) . ?
S161 O165 1.442(3) . ?
S161 N168 1.649(4) . ?
S161 C186 1.750(5) . ?
Si2 C23B 1.619(16) . ?
Si2 C25 1.787(8) . ?
Si2 C22 1.857(5) . ?
Si2 C24 1.964(16) . ?
Si2 C23 2.25(2) . ?
Si3 C13 1.836(5) . ?
Si3 C16 1.865(6) . ?
Si3 C18 1.866(6) . ?
Si3 C14 1.868(6) . ?
Si34 C56 1.819(9) . ?
Si34 C54 1.832(6) . ?
Si34 C55 1.860(11) . ?
Si34 C57 1.881(11) . ?
Si35 C48 1.834(7) . ?
Si35 C45 1.841(5) . ?
Si35 C46 1.857(9) . ?
Si35 C50 1.887(8) . ?
Si66 C80 1.825(7) . ?
Si66 C79 1.851(9) . ?
Si66 C77 1.853(5) . ?
Si66 C78 1.873(8) . ?
Si67 C82 1.835(5) . ?
Si67 C85 1.863(6) . ?
Si67 C87 1.867(7) . ?
Si67 C83 1.889(7) . ?
Si98 C111 1.830(7) . ?
Si98 C110 1.841(8) . ?
Si98 C109 1.851(5) . ?
Si98 C112 1.850(8) . ?
Si99 C118 1.843(13) . ?
Si99 C115 1.845(5) . ?
Si99 C120 1.848(8) . ?
Si99 C116 1.850(13) . ?
Si30 C144 1.798(12) . ?
Si30 C142 1.842(10) . ?
Si30 C141 1.863(6) . ?
Si30 C143 1.879(9) . ?
Si31 C150 1.838(9) . ?
Si31 C152 1.863(9) . ?
Si31 C148 1.896(7) . ?
Si31 C147 1.894(9) . ?
Si62 C176 1.750(12) . ?
Si62 C175 1.798(16) . ?
Si62 C173 1.801(5) . ?
Si62 C174 1.812(10) . ?
Si63 C184 1.823(9) . ?
Si63 C179 1.832(5) . ?
Si63 C182 1.853(8) . ?
Si63 C180 1.889(9) . ?
O6 C20 1.413(6) . ?
O6 C9 1.419(5) . ?
O38 C41 1.429(6) . ?
O38 C52 1.435(6) . ?
O70 C73 1.432(6) . ?
O70 C89 1.434(6) . ?
O102 C113 1.418(7) . ?
O102 C105 1.426(6) . ?
O134 C137 1.408(8) . ?
O134 C145 1.417(11) . ?
O166 C169 1.433(6) . ?
O166 C177 1.449(7) . ?
N7 C10 1.262(6) . ?
N7 N8 1.407(5) . ?
N39 C42 1.278(6) . ?
N39 N40 1.407(5) . ?
N71 C74 1.261(6) . ?
N71 N72 1.399(5) . ?
N103 C106 1.274(6) . ?
N103 N104 1.404(5) . ?
N135 C138 1.263(7) . ?
N135 N136 1.397(6) . ?
N167 C170 1.283(6) . ?
N167 N168 1.408(5) . ?
C9 C21 1.474(7) . ?
C9 C12 1.472(6) . ?
C9 C10 1.562(6) . ?
C10 C11 1.510(6) . ?
C12 C13 1.210(6) . ?
C14 C15 1.500(11) . ?
C16 C17 1.533(10) . ?
C18 C19 1.531(11) . ?
C21 C22 1.197(7) . ?
C26 C31 1.374(7) . ?
C26 C27 1.396(6) . ?
C27 C28 1.381(8) . ?
C28 C29 1.368(8) . ?
C29 C30 1.391(7) . ?
C29 C32 1.494(8) . ?
C30 C31 1.381(7) . ?
C41 C53 1.465(7) . ?
C41 C44 1.501(6) . ?
C41 C42 1.548(7) . ?
C42 C43 1.503(7) . ?
C44 C45 1.191(7) . ?
C46 C47 1.483(15) . ?
C48 C49 1.553(12) . ?
C50 C51A 1.25(2) . ?
C50 C51B 1.350(17) . ?
C53 C54 1.207(7) . ?
C58 C59 1.393(7) . ?
C58 C63 1.401(7) . ?
C59 C60 1.375(7) . ?
C60 C61 1.402(8) . ?
C61 C62 1.372(9) . ?
C61 C64 1.516(8) . ?
C62 C63 1.363(8) . ?
C73 C76 1.459(6) . ?
C73 C81 1.501(7) . ?
C73 C74 1.540(7) . ?
C74 C75 1.517(6) . ?
C76 C77 1.216(7) . ?
C81 C82 1.186(7) . ?
C83 C84 1.482(10) . ?
C85 C86 1.517(10) . ?
C87 C88 1.493(12) . ?
C90 C91 1.367(6) . ?
C90 C95 1.389(6) . ?
C91 C92 1.399(7) . ?
C92 C93 1.401(7) . ?
C93 C94 1.394(7) . ?
C93 C96 1.525(8) . ?
C94 C95 1.361(7) . ?
C105 C108 1.470(6) . ?
C105 C114 1.491(6) . ?
C105 C106 1.530(7) . ?
C106 C107 1.493(7) . ?
C108 C109 1.195(6) . ?
C114 C115 1.209(7) . ?
C116 C117 1.528(15) . ?
C118 C119 1.430(19) . ?
C120 C121 1.528(13) . ?
C122 C123 1.399(7) . ?
C122 C127 1.418(7) . ?
C123 C124 1.388(8) . ?
C124 C125 1.378(8) . ?
C125 C126 1.374(8) . ?
C125 C128 1.533(8) . ?
C126 C127 1.379(8) . ?
C137 C140 1.472(8) . ?
C137 C146 1.484(9) . ?
C137 C138 1.549(9) . ?
C138 C139 1.491(9) . ?
C140 C141 1.200(8) . ?
C146 C147 1.215(9) . ?
C148 C149 1.492(12) . ?
C150 C151 1.486(15) . ?
C152 C153 1.520(13) . ?
C154 C159 1.374(7) . ?
C154 C155 1.414(7) . ?
C155 C156 1.374(8) . ?
C156 C157 1.394(8) . ?
C157 C158 1.379(9) . ?
C157 C160 1.544(9) . ?
C158 C159 1.382(8) . ?
C169 C172 1.468(6) . ?
C169 C178 1.473(7) . ?
C169 C170 1.530(6) . ?
C170 C171 1.489(7) . ?
C172 C173 1.234(7) . ?
C178 C179 1.216(7) . ?
C180 C181 1.483(13) . ?
C182 C183 1.478(12) . ?
C184 C185 1.54(3) . ?
C186 C187 1.386(7) . ?
C186 C191 1.410(7) . ?
C187 C188 1.399(9) . ?
C188 C189 1.347(9) . ?
C189 C190 1.409(9) . ?
C189 C192 1.506(7) . ?
C190 C191 1.358(9) . ?
N8 H8 0.9493 . ?
N40 H40 0.8600 . ?
N72 H72 0.9492 . ?
N104 H104 0.9822 . ?
N136 H136 0.9339 . ?
N168 H168 0.9886 . ?
C11 H11A 0.9606 . ?
C11 H11B 0.9651 . ?
C11 H11C 0.9241 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9775 . ?
C15 H15B 0.9647 . ?
C15 H15C 0.9350 . ?
C16 H16A 0.9535 . ?
C16 H16B 0.9920 . ?
C17 H17A 0.9876 . ?
C17 H17B 0.9391 . ?
C17 H17C 0.9678 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9658 . ?
C19 H19B 0.9659 . ?
C19 H19C 0.9237 . ?
C20 H20A 0.9316 . ?
C20 H20B 0.9994 . ?
C20 H20C 0.9675 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24 H24A 0.9370 . ?
C24 H24B 1.1690 . ?
C24 H24C 1.0098 . ?
C25 H25A 0.9782 . ?
C25 H25B 0.9579 . ?
C25 H25C 0.9432 . ?
C27 H27 0.9917 . ?
C28 H28 0.9914 . ?
C30 H30 0.9300 . ?
C31 H31 0.9342 . ?
C32 H32A 0.9147 . ?
C32 H32B 0.9808 . ?
C32 H32C 0.9932 . ?
C43 H43A 0.9694 . ?
C43 H43B 0.9687 . ?
C43 H43C 0.9752 . ?
C46 H46A 0.9693 . ?
C46 H46B 0.9449 . ?
C47 H47A 0.9565 . ?
C47 H47B 0.9701 . ?
C47 H47C 0.9949 . ?
C48 H48A 0.9607 . ?
C48 H48B 1.0140 . ?
C49 H49A 0.9850 . ?
C49 H49B 0.9698 . ?
C49 H49C 0.9642 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52 H52A 0.9841 . ?
C52 H52B 0.9415 . ?
C52 H52C 0.9643 . ?
C55 H55A 0.8929 . ?
C55 H55B 1.0384 . ?
C55 H55C 1.0131 . ?
C56 H56A 0.9117 . ?
C56 H56B 0.9959 . ?
C56 H56C 0.9899 . ?
C57 H57A 0.9431 . ?
C57 H57B 1.0606 . ?
C57 H57C 0.9505 . ?
C59 H59 0.9631 . ?
C60 H60 0.9453 . ?
C62 H62 0.9794 . ?
C63 H63 0.9735 . ?
C64 H64A 0.9627 . ?
C64 H64B 1.0117 . ?
C64 H64C 0.9228 . ?
C75 H75A 0.9470 . ?
C75 H75B 0.9668 . ?
C75 H75C 0.9489 . ?
C78 H78A 0.9591 . ?
C78 H78B 0.9373 . ?
C78 H78C 1.0173 . ?
C79 H79A 0.9769 . ?
C79 H79B 0.9736 . ?
C79 H79C 0.9467 . ?
C80 H80A 0.9723 . ?
C80 H80B 0.9778 . ?
C80 H80C 0.9408 . ?
C83 H83A 0.9500 . ?
C83 H83B 0.9600 . ?
C84 H84A 0.9380 . ?
C84 H84B 0.9846 . ?
C84 H84C 0.9701 . ?
C85 H85A 0.9989 . ?
C85 H85B 0.9874 . ?
C86 H86A 0.9504 . ?
C86 H86B 0.9665 . ?
C86 H86C 0.9537 . ?
C87 H87A 0.9898 . ?
C87 H87B 1.0080 . ?
C88 H88A 0.9896 . ?
C88 H88B 0.9706 . ?
C88 H88C 0.9801 . ?
C89 H89A 0.9574 . ?
C89 H89B 0.9468 . ?
C89 H89C 0.9954 . ?
C91 H91 0.9839 . ?
C92 H92 0.9993 . ?
C94 H94 0.9393 . ?
C95 H95 0.9366 . ?
C96 H96A 0.9399 . ?
C96 H96B 0.9913 . ?
C96 H96C 0.9664 . ?
C107 H107A 0.9754 . ?
C107 H107B 0.9878 . ?
C107 H107C 0.9585 . ?
C110 H110A 0.9065 . ?
C110 H110B 1.0309 . ?
C110 H110C 0.9778 . ?
C111 H111A 0.9387 . ?
C111 H111B 0.9840 . ?
C111 H111C 0.9849 . ?
C112 H112A 0.9425 . ?
C112 H112B 0.9648 . ?
C112 H112C 0.9803 . ?
C113 H113A 0.9960 . ?
C113 H113B 0.9759 . ?
C113 H113C 0.9093 . ?
C116 H116A 1.0158 . ?
C116 H116B 0.9802 . ?
C117 H117A 0.9077 . ?
C117 H117B 0.9932 . ?
C117 H117C 0.9651 . ?
C118 H118A 0.9626 . ?
C118 H118B 0.9636 . ?
C119 H119A 0.9578 . ?
C119 H119B 0.9669 . ?
C119 H119C 1.0080 . ?
C120 H120A 1.0365 . ?
C120 H120B 0.9681 . ?
C121 H121A 0.9641 . ?
C121 H121B 1.0007 . ?
C121 H121C 0.9643 . ?
C123 H123 0.9486 . ?
C124 H124 0.9362 . ?
C126 H126 0.9942 . ?
C127 H127 1.0109 . ?
C128 H128A 0.9857 . ?
C128 H128B 0.9468 . ?
C128 H128C 0.9497 . ?
C139 H139A 0.9410 . ?
C139 H139B 0.9727 . ?
C139 H139C 0.9455 . ?
C142 H142A 0.9509 . ?
C142 H142B 1.0542 . ?
C142 H142C 1.0184 . ?
C143 H143A 0.9912 . ?
C143 H143B 0.9644 . ?
C143 H143C 0.9310 . ?
C144 H144A 0.9878 . ?
C144 H144B 0.9424 . ?
C144 H144C 1.0239 . ?
C145 H145A 0.9437 . ?
C145 H145B 0.9163 . ?
C145 H145C 1.1442 . ?
C148 H148A 0.9840 . ?
C148 H148B 0.9753 . ?
C149 H149A 0.9588 . ?
C149 H149B 0.9592 . ?
C149 H149C 0.9711 . ?
C150 H150A 0.9741 . ?
C150 H150B 0.9548 . ?
C151 H151A 0.9518 . ?
C151 H151B 0.9317 . ?
C151 H151C 0.9892 . ?
C152 H152A 0.9700 . ?
C152 H152B 0.9700 . ?
C153 H153A 1.1054 . ?
C153 H153B 0.9832 . ?
C153 H153C 0.9446 . ?
C155 H155 0.9847 . ?
C156 H156 0.9884 . ?
C158 H158 0.9538 . ?
C159 H159 0.9380 . ?
C160 H160A 0.9279 . ?
C160 H160B 1.0130 . ?
C160 H160C 0.9349 . ?
C171 H171A 0.9694 . ?
C171 H171B 0.9814 . ?
C171 H171C 0.9720 . ?
C174 H174A 0.9333 . ?
C174 H174B 1.0164 . ?
C174 H174C 0.9618 . ?
C175 H175A 0.9195 . ?
C175 H175B 0.9620 . ?
C175 H175C 0.9990 . ?
C176 H176A 0.9462 . ?
C176 H176B 0.9187 . ?
C176 H176C 1.0746 . ?
C177 H177A 0.9842 . ?
C177 H177B 0.9677 . ?
C177 H177C 0.9291 . ?
C180 H180A 0.9860 . ?
C180 H180B 0.9563 . ?
C181 H181A 0.9626 . ?
C181 H181B 0.9497 . ?
C181 H181C 0.9542 . ?
C182 H182A 1.0012 . ?
C182 H182B 0.9296 . ?
C183 H183A 0.9687 . ?
C183 H183B 1.0355 . ?
C183 H183C 0.8988 . ?
C184 H184A 1.0447 . ?
C184 H184B 0.9171 . ?
C185 H185A 1.0003 . ?
C185 H185B 1.0250 . ?
C185 H185C 0.9667 . ?
C187 H187 0.9526 . ?
C188 H188 0.9550 . ?
C190 H190 0.9969 . ?
C191 H191 1.0102 . ?
C192 H192A 0.9600 . ?
C192 H192B 0.9600 . ?
C192 H192C 0.9600 . ?

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
O4 S1 O5 119.7(2) . . ?
O4 S1 N8 108.5(2) . . ?
O5 S1 N8 103.1(2) . . ?
O4 S1 C26 109.2(2) . . ?
O5 S1 C26 108.9(2) . . ?
N8 S1 C26 106.6(2) . . ?
O36 S33 O37 119.4(2) . . ?
O36 S33 N40 107.56(18) . . ?
O37 S33 N40 104.10(18) . . ?
O36 S33 C58 108.3(2) . . ?
O37 S33 C58 108.6(2) . . ?
N40 S33 C58 108.3(2) . . ?
O69 S65 O68 119.3(2) . . ?
O69 S65 N72 108.39(19) . . ?
O68 S65 N72 103.12(19) . . ?
O69 S65 C90 108.6(2) . . ?
O68 S65 C90 109.1(2) . . ?
N72 S65 C90 107.7(2) . . ?
O100 S97 O101 119.5(2) . . ?
O100 S97 N104 108.4(2) . . ?
O101 S97 N104 102.96(19) . . ?
O100 S97 C122 109.5(2) . . ?
O101 S97 C122 108.9(2) . . ?
N104 S97 C122 106.6(2) . . ?
O133 S129 O132 120.4(2) . . ?
O133 S129 N136 107.8(2) . . ?
O132 S129 N136 103.5(2) . . ?
O133 S129 C154 109.6(2) . . ?
O132 S129 C154 108.2(2) . . ?
N136 S129 C154 106.3(2) . . ?
O164 S161 O165 118.9(2) . . ?
O164 S161 N168 108.9(2) . . ?
O165 S161 N168 103.70(19) . . ?
O164 S161 C186 108.4(2) . . ?
O165 S161 C186 110.1(2) . . ?
N168 S161 C186 106.0(2) . . ?
C23B Si2 C25 124.8(7) . . ?
C23B Si2 C22 114.8(6) . . ?
C25 Si2 C22 111.3(3) . . ?
C23B Si2 C24 94.0(9) . . ?
C25 Si2 C24 101.8(7) . . ?
C22 Si2 C24 105.0(5) . . ?
C23B Si2 C23 55.3(9) . . ?
C25 Si2 C23 91.9(7) . . ?
C22 Si2 C23 95.9(6) . . ?
C24 Si2 C23 148.4(9) . . ?
C13 Si3 C16 108.7(2) . . ?
C13 Si3 C18 108.5(3) . . ?
C16 Si3 C18 109.8(3) . . ?
C13 Si3 C14 108.9(3) . . ?
C16 Si3 C14 111.6(3) . . ?
C18 Si3 C14 109.3(3) . . ?
C56 Si34 C54 108.7(3) . . ?
C56 Si34 C55 113.3(6) . . ?
C54 Si34 C55 106.0(4) . . ?
C56 Si34 C57 110.7(6) . . ?
C54 Si34 C57 107.5(4) . . ?
C55 Si34 C57 110.3(7) . . ?
C48 Si35 C45 108.8(3) . . ?
C48 Si35 C46 115.1(4) . . ?
C45 Si35 C46 105.5(3) . . ?
C48 Si35 C50 110.2(5) . . ?
C45 Si35 C50 108.9(3) . . ?
C46 Si35 C50 108.2(6) . . ?
C80 Si66 C79 109.6(4) . . ?
C80 Si66 C77 109.5(3) . . ?
C79 Si66 C77 107.6(3) . . ?
C80 Si66 C78 111.9(4) . . ?
C79 Si66 C78 112.2(6) . . ?
C77 Si66 C78 105.7(3) . . ?
C82 Si67 C85 107.9(2) . . ?
C82 Si67 C87 108.5(3) . . ?
C85 Si67 C87 110.7(3) . . ?
C82 Si67 C83 105.6(3) . . ?
C85 Si67 C83 111.5(3) . . ?
C87 Si67 C83 112.4(4) . . ?
C111 Si98 C110 113.3(4) . . ?
C111 Si98 C109 108.1(2) . . ?
C110 Si98 C109 107.6(3) . . ?
C111 Si98 C112 109.3(4) . . ?
C110 Si98 C112 109.9(4) . . ?
C109 Si98 C112 108.6(3) . . ?
C118 Si99 C115 107.9(4) . . ?
C118 Si99 C120 108.6(5) . . ?
C115 Si99 C120 107.3(3) . . ?
C118 Si99 C116 114.3(7) . . ?
C115 Si99 C116 106.5(4) . . ?
C120 Si99 C116 111.9(5) . . ?
C144 Si30 C142 115.2(7) . . ?
C144 Si30 C141 107.9(4) . . ?
C142 Si30 C141 104.6(3) . . ?
C144 Si30 C143 108.4(6) . . ?
C142 Si30 C143 109.5(5) . . ?
C141 Si30 C143 111.3(3) . . ?
C150 Si31 C152 111.0(5) . . ?
C150 Si31 C148 111.9(4) . . ?
C152 Si31 C148 112.7(4) . . ?
C150 Si31 C147 108.9(4) . . ?
C152 Si31 C147 105.9(3) . . ?
C148 Si31 C147 106.0(4) . . ?
C176 Si62 C175 105.2(11) . . ?
C176 Si62 C173 111.6(4) . . ?
C175 Si62 C173 107.3(5) . . ?
C176 Si62 C174 113.5(7) . . ?
C175 Si62 C174 108.8(7) . . ?
C173 Si62 C174 110.2(4) . . ?
C184 Si63 C179 108.8(3) . . ?
C184 Si63 C182 112.6(5) . . ?
C179 Si63 C182 107.4(3) . . ?
C184 Si63 C180 113.6(5) . . ?
C179 Si63 C180 104.8(3) . . ?
C182 Si63 C180 109.0(5) . . ?
C20 O6 C9 114.8(3) . . ?
C41 O38 C52 113.4(4) . . ?
C73 O70 C89 113.1(3) . . ?
C113 O102 C105 114.9(4) . . ?
C137 O134 C145 115.3(6) . . ?
C169 O166 C177 113.5(4) . . ?
C10 N7 N8 116.3(4) . . ?
N7 N8 S1 112.8(3) . . ?
C42 N39 N40 115.9(3) . . ?
N39 N40 S33 113.5(2) . . ?
C74 N71 N72 116.1(3) . . ?
N71 N72 S65 116.0(3) . . ?
C106 N103 N104 116.2(4) . . ?
N103 N104 S97 112.2(3) . . ?
C138 N135 N136 118.0(4) . . ?
N135 N136 S129 112.6(3) . . ?
C170 N167 N168 117.3(3) . . ?
N167 N168 S161 110.9(3) . . ?
O6 C9 C21 111.7(4) . . ?
O6 C9 C12 111.0(4) . . ?
C21 C9 C12 109.7(4) . . ?
O6 C9 C10 104.8(3) . . ?
C21 C9 C10 108.2(4) . . ?
C12 C9 C10 111.3(4) . . ?
N7 C10 C11 127.7(4) . . ?
N7 C10 C9 116.6(4) . . ?
C11 C10 C9 115.6(4) . . ?
C13 C12 C9 175.0(5) . . ?
C12 C13 Si3 178.3(4) . . ?
C15 C14 Si3 116.1(5) . . ?
C17 C16 Si3 114.8(4) . . ?
C19 C18 Si3 116.8(5) . . ?
C22 C21 C9 177.2(5) . . ?
C21 C22 Si2 177.7(6) . . ?
C31 C26 C27 120.8(4) . . ?
C31 C26 S1 120.3(3) . . ?
C27 C26 S1 118.9(4) . . ?
C28 C27 C26 118.1(4) . . ?
C29 C28 C27 122.5(5) . . ?
C28 C29 C30 118.0(5) . . ?
C28 C29 C32 121.6(5) . . ?
C30 C29 C32 120.3(5) . . ?
C31 C30 C29 121.2(5) . . ?
C26 C31 C30 119.3(4) . . ?
O38 C41 C53 112.7(4) . . ?
O38 C41 C44 105.8(4) . . ?
C53 C41 C44 108.2(4) . . ?
O38 C41 C42 108.5(3) . . ?
C53 C41 C42 112.7(4) . . ?
C44 C41 C42 108.5(4) . . ?
N39 C42 C43 126.3(4) . . ?
N39 C42 C41 115.8(4) . . ?
C43 C42 C41 117.9(4) . . ?
C45 C44 C41 177.6(5) . . ?
C44 C45 Si35 174.5(5) . . ?
C47 C46 Si35 116.0(6) . . ?
C49 C48 Si35 116.0(5) . . ?
C51A C50 C51B 65.0(13) . . ?
C51A C50 Si35 119.9(14) . . ?
C51B C50 Si35 123.8(9) . . ?
C54 C53 C41 176.2(5) . . ?
C53 C54 Si34 176.6(5) . . ?
C59 C58 C63 120.5(4) . . ?
C59 C58 S33 120.3(4) . . ?
C63 C58 S33 119.2(4) . . ?
C60 C59 C58 119.2(5) . . ?
C59 C60 C61 121.1(5) . . ?
C62 C61 C60 117.7(5) . . ?
C62 C61 C64 122.2(6) . . ?
C60 C61 C64 120.1(6) . . ?
C63 C62 C61 123.3(5) . . ?
C62 C63 C58 118.2(5) . . ?
O70 C73 C76 104.7(4) . . ?
O70 C73 C81 111.0(4) . . ?
C76 C73 C81 110.2(4) . . ?
O70 C73 C74 110.9(3) . . ?
C76 C73 C74 108.6(4) . . ?
C81 C73 C74 111.2(4) . . ?
N71 C74 C75 125.8(4) . . ?
N71 C74 C73 118.4(4) . . ?
C75 C74 C73 115.7(4) . . ?
C77 C76 C73 178.5(5) . . ?
C76 C77 Si66 176.2(5) . . ?
C82 C81 C73 175.5(5) . . ?
C81 C82 Si67 175.8(5) . . ?
C84 C83 Si67 114.6(5) . . ?
C86 C85 Si67 114.8(5) . . ?
C88 C87 Si67 114.9(6) . . ?
C91 C90 C95 120.7(4) . . ?
C91 C90 S65 119.2(3) . . ?
C95 C90 S65 120.0(3) . . ?
C90 C91 C92 118.9(4) . . ?
C91 C92 C93 120.9(4) . . ?
C94 C93 C92 118.1(4) . . ?
C94 C93 C96 120.9(5) . . ?
C92 C93 C96 120.9(5) . . ?
C95 C94 C93 120.8(4) . . ?
C94 C95 C90 120.5(4) . . ?
O102 C105 C108 111.6(4) . . ?
O102 C105 C114 110.5(4) . . ?
C108 C105 C114 108.6(4) . . ?
O102 C105 C106 103.6(3) . . ?
C108 C105 C106 113.9(4) . . ?
C114 C105 C106 108.5(4) . . ?
N103 C106 C107 125.9(4) . . ?
N103 C106 C105 116.5(4) . . ?
C107 C106 C105 117.6(4) . . ?
C109 C108 C105 172.2(5) . . ?
C108 C109 Si98 179.2(5) . . ?
C115 C114 C105 177.8(6) . . ?
C114 C115 Si99 178.2(5) . . ?
C117 C116 Si99 109.3(11) . . ?
C119 C118 Si99 120.0(8) . . ?
C121 C120 Si99 115.1(7) . . ?
C123 C122 C127 120.2(4) . . ?
C123 C122 S97 120.7(4) . . ?
C127 C122 S97 119.0(3) . . ?
C124 C123 C122 118.9(5) . . ?
C125 C124 C123 121.7(4) . . ?
C126 C125 C124 118.3(5) . . ?
C126 C125 C128 120.1(5) . . ?
C124 C125 C128 121.5(5) . . ?
C125 C126 C127 123.1(5) . . ?
C126 C127 C122 117.6(4) . . ?
O134 C137 C140 105.4(5) . . ?
O134 C137 C146 112.1(6) . . ?
C140 C137 C146 108.2(4) . . ?
O134 C137 C138 110.7(5) . . ?
C140 C137 C138 109.4(5) . . ?
C146 C137 C138 110.8(5) . . ?
N135 C138 C139 127.7(6) . . ?
N135 C138 C137 116.3(5) . . ?
C139 C138 C137 115.9(5) . . ?
C141 C140 C137 176.9(6) . . ?
C140 C141 Si30 173.8(5) . . ?
C147 C146 C137 177.4(6) . . ?
C146 C147 Si31 176.0(6) . . ?
C149 C148 Si31 111.8(6) . . ?
C151 C150 Si31 115.4(8) . . ?
C153 C152 Si31 112.6(8) . . ?
C159 C154 C155 119.7(5) . . ?
C159 C154 S129 120.7(4) . . ?
C155 C154 S129 119.6(4) . . ?
C156 C155 C154 119.6(5) . . ?
C155 C156 C157 120.5(6) . . ?
C158 C157 C156 119.1(6) . . ?
C158 C157 C160 121.3(6) . . ?
C156 C157 C160 119.6(6) . . ?
C157 C158 C159 121.2(5) . . ?
C154 C159 C158 119.8(5) . . ?
O166 C169 C172 111.7(4) . . ?
O166 C169 C178 111.3(4) . . ?
C172 C169 C178 108.8(4) . . ?
O166 C169 C170 103.1(3) . . ?
C172 C169 C170 112.6(4) . . ?
C178 C169 C170 109.3(4) . . ?
N167 C170 C171 126.8(4) . . ?
N167 C170 C169 115.3(4) . . ?
C171 C170 C169 117.8(4) . . ?
C173 C172 C169 175.3(5) . . ?
C172 C173 Si62 178.4(5) . . ?
C179 C178 C169 176.4(5) . . ?
C178 C179 Si63 172.3(5) . . ?
C181 C180 Si63 115.9(6) . . ?
C183 C182 Si63 116.0(6) . . ?
C185 C184 Si63 111.6(8) . . ?
C187 C186 C191 119.9(5) . . ?
C187 C186 S161 120.5(4) . . ?
C191 C186 S161 119.5(4) . . ?
C186 C187 C188 118.7(5) . . ?
C189 C188 C187 122.1(5) . . ?
C188 C189 C190 118.6(5) . . ?
C188 C189 C192 122.1(6) . . ?
C190 C189 C192 119.3(6) . . ?
C191 C190 C189 121.4(6) . . ?
C190 C191 C186 119.3(5) . . ?
N7 N8 H8 127.8 . . ?
S1 N8 H8 119.5 . . ?
N39 N40 H40 123.3 . . ?
S33 N40 H40 123.3 . . ?
N71 N72 H72 124.6 . . ?
S65 N72 H72 119.4 . . ?
N103 N104 H104 127.4 . . ?
S97 N104 H104 120.3 . . ?
N135 N136 H136 127.9 . . ?
S129 N136 H136 119.5 . . ?
N167 N168 H168 129.1 . . ?
S161 N168 H168 120.1 . . ?
C10 C11 H11A 106.9 . . ?
C10 C11 H11B 107.1 . . ?
H11A C11 H11B 109.0 . . ?
C10 C11 H11C 108.9 . . ?
H11A C11 H11C 112.5 . . ?
H11B C11 H11C 112.1 . . ?
C15 C14 H14A 108.3 . . ?
Si3 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
Si3 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.6 . . ?
C14 C15 H15C 110.2 . . ?
H15A C15 H15C 110.1 . . ?
H15B C15 H15C 111.2 . . ?
C17 C16 H16A 107.6 . . ?
Si3 C16 H16A 110.5 . . ?
C17 C16 H16B 106.5 . . ?
Si3 C16 H16B 109.8 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17C 110.4 . . ?
H17A C17 H17C 106.6 . . ?
H17B C17 H17C 110.6 . . ?
C19 C18 H18A 108.1 . . ?
Si3 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
Si3 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 107.6 . . ?
C18 C19 H19B 108.0 . . ?
H19A C19 H19B 108.5 . . ?
C18 C19 H19C 108.4 . . ?
H19A C19 H19C 112.1 . . ?
H19B C19 H19C 112.1 . . ?
O6 C20 H20A 111.7 . . ?
O6 C20 H20B 109.2 . . ?
H20A C20 H20B 108.5 . . ?
O6 C20 H20C 110.3 . . ?
H20A C20 H20C 111.3 . . ?
H20B C20 H20C 105.7 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C23B H23D 109.5 . . ?
Si2 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
Si2 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
Si2 C24 H24A 116.4 . . ?
Si2 C24 H24B 104.1 . . ?
H24A C24 H24B 95.6 . . ?
Si2 C24 H24C 100.4 . . ?
H24A C24 H24C 114.9 . . ?
H24B C24 H24C 126.0 . . ?
Si2 C25 H25A 108.4 . . ?
Si2 C25 H25B 110.2 . . ?
H25A C25 H25B 108.1 . . ?
Si2 C25 H25C 109.6 . . ?
H25A C25 H25C 109.4 . . ?
H25B C25 H25C 111.1 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 121.4 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 118.3 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.0 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.2 . . ?
C29 C32 H32A 111.7 . . ?
C29 C32 H32B 109.6 . . ?
H32A C32 H32B 111.6 . . ?
C29 C32 H32C 108.1 . . ?
H32A C32 H32C 110.4 . . ?
H32B C32 H32C 105.2 . . ?
C42 C43 H43A 111.5 . . ?
C42 C43 H43B 111.7 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 H43C 110.5 . . ?
H43A C43 H43C 107.5 . . ?
H43B C43 H43C 107.5 . . ?
C47 C46 H46A 105.5 . . ?
Si35 C46 H46A 108.8 . . ?
C47 C46 H46B 106.0 . . ?
Si35 C46 H46B 110.4 . . ?
H46A C46 H46B 110.0 . . ?
C46 C47 H47A 112.1 . . ?
C46 C47 H47B 112.1 . . ?
H47A C47 H47B 108.9 . . ?
C46 C47 H47C 110.7 . . ?
H47A C47 H47C 106.9 . . ?
H47B C47 H47C 105.8 . . ?
C49 C48 H48A 110.4 . . ?
Si35 C48 H48A 109.6 . . ?
C49 C48 H48B 107.1 . . ?
Si35 C48 H48B 108.1 . . ?
H48A C48 H48B 105.1 . . ?
C48 C49 H49A 111.8 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 106.6 . . ?
C48 C49 H49C 112.6 . . ?
H49A C49 H49C 107.1 . . ?
H49B C49 H49C 108.3 . . ?
C51A C50 H50A 107.3 . . ?
C51B C50 H50A 125.0 . . ?
Si35 C50 H50A 107.3 . . ?
C51A C50 H50B 107.3 . . ?
C51B C50 H50B 42.8 . . ?
Si35 C50 H50B 107.3 . . ?
H50A C50 H50B 106.9 . . ?
C50 C51A H51A 109.5 . . ?
C50 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50 C51B H51D 109.5 . . ?
C50 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
O38 C52 H52A 109.8 . . ?
O38 C52 H52B 110.0 . . ?
H52A C52 H52B 109.0 . . ?
O38 C52 H52C 110.2 . . ?
H52A C52 H52C 107.1 . . ?
H52B C52 H52C 110.7 . . ?
Si34 C55 H55A 116.8 . . ?
Si34 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
Si34 C55 H55C 110.3 . . ?
H55A C55 H55C 110.5 . . ?
H55B C55 H55C 99.7 . . ?
Si34 C56 H56A 112.5 . . ?
Si34 C56 H56B 108.5 . . ?
H56A C56 H56B 110.5 . . ?
Si34 C56 H56C 109.7 . . ?
H56A C56 H56C 111.0 . . ?
H56B C56 H56C 104.3 . . ?
Si34 C57 H57A 114.1 . . ?
Si34 C57 H57B 109.1 . . ?
H57A C57 H57B 102.8 . . ?
Si34 C57 H57C 115.2 . . ?
H57A C57 H57C 111.8 . . ?
H57B C57 H57C 102.3 . . ?
C60 C59 H59 121.6 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 H60 121.3 . . ?
C61 C60 H60 117.6 . . ?
C63 C62 H62 117.5 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 H63 121.6 . . ?
C58 C63 H63 120.2 . . ?
C61 C64 H64A 110.8 . . ?
C61 C64 H64B 108.6 . . ?
H64A C64 H64B 105.1 . . ?
C61 C64 H64C 111.3 . . ?
H64A C64 H64C 112.5 . . ?
H64B C64 H64C 108.2 . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.1 . . ?
H75A C75 H75B 110.0 . . ?
C74 C75 H75C 108.5 . . ?
H75A C75 H75C 111.6 . . ?
H75B C75 H75C 109.8 . . ?
Si66 C78 H78A 111.5 . . ?
Si66 C78 H78B 113.1 . . ?
H78A C78 H78B 111.5 . . ?
Si66 C78 H78C 108.9 . . ?
H78A C78 H78C 104.9 . . ?
H78B C78 H78C 106.6 . . ?
Si66 C79 H79A 109.9 . . ?
Si66 C79 H79B 109.2 . . ?
H79A C79 H79B 107.0 . . ?
Si66 C79 H79C 112.0 . . ?
H79A C79 H79C 109.2 . . ?
H79B C79 H79C 109.4 . . ?
Si66 C80 H80A 109.7 . . ?
Si66 C80 H80B 110.0 . . ?
H80A C80 H80B 107.0 . . ?
Si66 C80 H80C 110.5 . . ?
H80A C80 H80C 110.0 . . ?
H80B C80 H80C 109.6 . . ?
C84 C83 H83A 106.7 . . ?
Si67 C83 H83A 109.8 . . ?
C84 C83 H83B 105.5 . . ?
Si67 C83 H83B 109.9 . . ?
H83A C83 H83B 110.3 . . ?
C83 C84 H84A 111.8 . . ?
C83 C84 H84B 108.6 . . ?
H84A C84 H84B 109.2 . . ?
C83 C84 H84C 109.9 . . ?
H84A C84 H84C 110.5 . . ?
H84B C84 H84C 106.6 . . ?
C86 C85 H85A 108.5 . . ?
Si67 C85 H85A 110.0 . . ?
C86 C85 H85B 108.7 . . ?
Si67 C85 H85B 110.0 . . ?
H85A C85 H85B 104.2 . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 107.8 . . ?
H86A C86 H86B 109.7 . . ?
C85 C86 H86C 108.0 . . ?
H86A C86 H86C 110.8 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 H87A 109.1 . . ?
Si67 C87 H87A 110.4 . . ?
C88 C87 H87B 108.3 . . ?
Si67 C87 H87B 110.1 . . ?
H87A C87 H87B 103.4 . . ?
C87 C88 H88A 114.0 . . ?
C87 C88 H88B 111.8 . . ?
H88A C88 H88B 106.2 . . ?
C87 C88 H88C 111.9 . . ?
H88A C88 H88C 105.5 . . ?
H88B C88 H88C 107.0 . . ?
O70 C89 H89A 109.8 . . ?
O70 C89 H89B 111.8 . . ?
H89A C89 H89B 110.8 . . ?
O70 C89 H89C 109.8 . . ?
H89A C89 H89C 106.8 . . ?
H89B C89 H89C 107.6 . . ?
C90 C91 H91 121.1 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.8 . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 118.5 . . ?
C94 C95 H95 121.2 . . ?
C90 C95 H95 118.4 . . ?
C93 C96 H96A 110.7 . . ?
C93 C96 H96B 110.1 . . ?
H96A C96 H96B 108.5 . . ?
C93 C96 H96C 110.4 . . ?
H96A C96 H96C 110.6 . . ?
H96B C96 H96C 106.4 . . ?
C106 C107 H107A 112.2 . . ?
C106 C107 H107B 110.8 . . ?
H107A C107 H107B 106.0 . . ?
C106 C107 H107C 112.0 . . ?
H107A C107 H107C 108.3 . . ?
H107B C107 H107C 107.3 . . ?
Si98 C110 H110A 113.9 . . ?
Si98 C110 H110B 108.6 . . ?
H110A C110 H110B 107.9 . . ?
Si98 C110 H110C 110.7 . . ?
H110A C110 H110C 112.6 . . ?
H110B C110 H110C 102.6 . . ?
Si98 C111 H111A 111.8 . . ?
Si98 C111 H111B 110.0 . . ?
H111A C111 H111B 109.2 . . ?
Si98 C111 H111C 110.9 . . ?
H111A C111 H111C 109.1 . . ?
H111B C111 H111C 105.5 . . ?
Si98 C112 H112A 110.4 . . ?
Si98 C112 H112B 110.1 . . ?
H112A C112 H112B 110.6 . . ?
Si98 C112 H112C 109.1 . . ?
H112A C112 H112C 109.2 . . ?
H112B C112 H112C 107.4 . . ?
O102 C113 H113A 108.3 . . ?
O102 C113 H113B 108.6 . . ?
H113A C113 H113B 105.3 . . ?
O102 C113 H113C 111.2 . . ?
H113A C113 H113C 110.7 . . ?
H113B C113 H113C 112.5 . . ?
C117 C116 H116A 113.8 . . ?
Si99 C116 H116A 106.4 . . ?
C117 C116 H116B 115.1 . . ?
Si99 C116 H116B 108.2 . . ?
H116A C116 H116B 103.5 . . ?
C116 C117 H117A 111.9 . . ?
C116 C117 H117B 106.7 . . ?
H117A C117 H117B 111.0 . . ?
C116 C117 H117C 106.8 . . ?
H117A C117 H117C 113.6 . . ?
H117B C117 H117C 106.4 . . ?
C119 C118 H118A 100.5 . . ?
Si99 C118 H118A 111.4 . . ?
C119 C118 H118B 102.1 . . ?
Si99 C118 H118B 112.7 . . ?
H118A C118 H118B 108.9 . . ?
C118 C119 H119A 114.4 . . ?
C118 C119 H119B 112.3 . . ?
H119A C119 H119B 109.1 . . ?
C118 C119 H119C 109.6 . . ?
H119A C119 H119C 105.7 . . ?
H119B C119 H119C 105.1 . . ?
C121 C120 H120A 105.0 . . ?
Si99 C120 H120A 111.0 . . ?
C121 C120 H120B 107.4 . . ?
Si99 C120 H120B 114.5 . . ?
H120A C120 H120B 102.8 . . ?
C120 C121 H121A 115.9 . . ?
C120 C121 H121B 110.3 . . ?
H121A C121 H121B 105.9 . . ?
C120 C121 H121C 109.7 . . ?
H121A C121 H121C 108.8 . . ?
H121B C121 H121C 105.8 . . ?
C124 C123 H123 122.3 . . ?
C122 C123 H123 118.7 . . ?
C125 C124 H124 118.8 . . ?
C123 C124 H124 119.4 . . ?
C125 C126 H126 121.3 . . ?
C127 C126 H126 115.5 . . ?
C126 C127 H127 122.3 . . ?
C122 C127 H127 120.1 . . ?
C125 C128 H128A 108.7 . . ?
C125 C128 H128B 110.3 . . ?
H128A C128 H128B 108.4 . . ?
C125 C128 H128C 109.6 . . ?
H128A C128 H128C 108.2 . . ?
H128B C128 H128C 111.5 . . ?
C138 C139 H139A 109.3 . . ?
C138 C139 H139B 106.6 . . ?
H139A C139 H139B 110.0 . . ?
C138 C139 H139C 108.8 . . ?
H139A C139 H139C 112.4 . . ?
H139B C139 H139C 109.6 . . ?
Si30 C142 H142A 119.3 . . ?
Si30 C142 H142B 112.8 . . ?
H142A C142 H142B 102.7 . . ?
Si30 C142 H142C 115.5 . . ?
H142A C142 H142C 105.5 . . ?
H142B C142 H142C 98.3 . . ?
Si30 C143 H143A 108.3 . . ?
Si30 C143 H143B 110.4 . . ?
H143A C143 H143B 106.6 . . ?
Si30 C143 H143C 110.7 . . ?
H143A C143 H143C 109.2 . . ?
H143B C143 H143C 111.6 . . ?
Si30 C144 H144A 113.1 . . ?
Si30 C144 H144B 115.0 . . ?
H144A C144 H144B 108.6 . . ?
Si30 C144 H144C 111.1 . . ?
H144A C144 H144C 102.4 . . ?
H144B C144 H144C 105.7 . . ?
O134 C145 H145A 116.7 . . ?
O134 C145 H145B 119.4 . . ?
H145A C145 H145B 114.9 . . ?
O134 C145 H145C 104.7 . . ?
H145A C145 H145C 96.9 . . ?
H145B C145 H145C 98.5 . . ?
C149 C148 H148A 108.0 . . ?
Si31 C148 H148A 111.5 . . ?
C149 C148 H148B 109.0 . . ?
Si31 C148 H148B 110.1 . . ?
H148A C148 H148B 106.3 . . ?
C148 C149 H149A 111.6 . . ?
C148 C149 H149B 109.7 . . ?
H149A C149 H149B 109.7 . . ?
C148 C149 H149C 108.6 . . ?
H149A C149 H149C 108.7 . . ?
H149B C149 H149C 108.6 . . ?
C151 C150 H150A 105.0 . . ?
Si31 C150 H150A 109.7 . . ?
C151 C150 H150B 108.4 . . ?
Si31 C150 H150B 109.4 . . ?
H150A C150 H150B 108.7 . . ?
C150 C151 H151A 109.4 . . ?
C150 C151 H151B 110.9 . . ?
H151A C151 H151B 112.7 . . ?
C150 C151 H151C 106.6 . . ?
H151A C151 H151C 107.7 . . ?
H151B C151 H151C 109.4 . . ?
C153 C152 H152A 109.1 . . ?
Si31 C152 H152A 109.1 . . ?
C153 C152 H152B 109.1 . . ?
Si31 C152 H152B 109.1 . . ?
H152A C152 H152B 107.8 . . ?
C152 C153 H153A 110.5 . . ?
C152 C153 H153B 120.6 . . ?
H153A C153 H153B 97.1 . . ?
C152 C153 H153C 116.5 . . ?
H153A C153 H153C 99.4 . . ?
H153B C153 H153C 108.8 . . ?
C156 C155 H155 120.2 . . ?
C154 C155 H155 120.2 . . ?
C155 C156 H156 119.2 . . ?
C157 C156 H156 120.2 . . ?
C157 C158 H158 120.4 . . ?
C159 C158 H158 118.4 . . ?
C154 C159 H159 121.2 . . ?
C158 C159 H159 118.9 . . ?
C157 C160 H160A 110.6 . . ?
C157 C160 H160B 107.0 . . ?
H160A C160 H160B 107.7 . . ?
C157 C160 H160C 109.4 . . ?
H160A C160 H160C 114.6 . . ?
H160B C160 H160C 107.1 . . ?
C170 C171 H171A 112.5 . . ?
C170 C171 H171B 111.0 . . ?
H171A C171 H171B 106.9 . . ?
C170 C171 H171C 111.7 . . ?
H171A C171 H171C 107.7 . . ?
H171B C171 H171C 106.8 . . ?
Si62 C174 H174A 112.3 . . ?
Si62 C174 H174B 109.2 . . ?
H174A C174 H174B 107.0 . . ?
Si62 C174 H174C 111.5 . . ?
H174A C174 H174C 111.6 . . ?
H174B C174 H174C 104.8 . . ?
Si62 C175 H175A 110.6 . . ?
Si62 C175 H175B 109.7 . . ?
H175A C175 H175B 112.9 . . ?
Si62 C175 H175C 107.8 . . ?
H175A C175 H175C 109.6 . . ?
H175B C175 H175C 106.1 . . ?
Si62 C176 H176A 112.9 . . ?
Si62 C176 H176B 115.5 . . ?
H176A C176 H176B 114.4 . . ?
Si62 C176 H176C 107.2 . . ?
H176A C176 H176C 101.6 . . ?
H176B C176 H176C 103.4 . . ?
O166 C177 H177A 109.3 . . ?
O166 C177 H177B 108.9 . . ?
H177A C177 H177B 106.9 . . ?
O166 C177 H177C 110.3 . . ?
H177A C177 H177C 110.0 . . ?
H177B C177 H177C 111.5 . . ?
C181 C180 H180A 106.9 . . ?
Si63 C180 H180A 107.8 . . ?
C181 C180 H180B 108.9 . . ?
Si63 C180 H180B 109.4 . . ?
H180A C180 H180B 107.6 . . ?
C180 C181 H181A 108.5 . . ?
C180 C181 H181B 109.5 . . ?
H181A C181 H181B 110.1 . . ?
C180 C181 H181C 108.0 . . ?
H181A C181 H181C 109.7 . . ?
H181B C181 H181C 110.9 . . ?
C183 C182 H182A 107.7 . . ?
Si63 C182 H182A 107.9 . . ?
C183 C182 H182B 106.3 . . ?
Si63 C182 H182B 110.1 . . ?
H182A C182 H182B 108.5 . . ?
C182 C183 H183A 110.3 . . ?
C182 C183 H183B 107.5 . . ?
H183A C183 H183B 102.9 . . ?
C182 C183 H183C 113.2 . . ?
H183A C183 H183C 114.1 . . ?
H183B C183 H183C 108.1 . . ?
C185 C184 H184A 105.2 . . ?
Si63 C184 H184A 108.6 . . ?
C185 C184 H184B 110.3 . . ?
Si63 C184 H184B 114.7 . . ?
H184A C184 H184B 105.9 . . ?
C184 C185 H185A 116.2 . . ?
C184 C185 H185B 114.7 . . ?
H185A C185 H185B 101.4 . . ?
C184 C185 H185C 113.5 . . ?
H185A C185 H185C 105.7 . . ?
H185B C185 H185C 103.8 . . ?
C186 C187 H187 119.5 . . ?
C188 C187 H187 121.7 . . ?
C189 C188 H188 116.4 . . ?
C187 C188 H188 121.5 . . ?
C191 C190 H190 117.2 . . ?
C189 C190 H190 121.4 . . ?
C190 C191 H191 120.9 . . ?
C186 C191 H191 119.7 . . ?
C189 C192 H192A 109.5 . . ?
C189 C192 H192B 109.5 . . ?
H192A C192 H192B 109.5 . . ?
C189 C192 H192C 109.4 . . ?
H192A C192 H192C 109.5 . . ?
H192B C192 H192C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N7 N8 S1 167.5(3) . . . . ?
O4 S1 N8 N7 55.6(3) . . . . ?
O5 S1 N8 N7 -176.4(3) . . . . ?
C26 S1 N8 N7 -61.8(3) . . . . ?
C42 N39 N40 S33 -175.9(3) . . . . ?
O36 S33 N40 N39 -54.0(3) . . . . ?
O37 S33 N40 N39 178.4(3) . . . . ?
C58 S33 N40 N39 63.0(3) . . . . ?
C74 N71 N72 S65 179.2(3) . . . . ?
O69 S65 N72 N71 50.1(3) . . . . ?
O68 S65 N72 N71 177.5(3) . . . . ?
C90 S65 N72 N71 -67.2(3) . . . . ?
C106 N103 N104 S97 -168.3(3) . . . . ?
O100 S97 N104 N103 -60.3(4) . . . . ?
O101 S97 N104 N103 172.1(3) . . . . ?
C122 S97 N104 N103 57.6(3) . . . . ?
C138 N135 N136 S129 167.1(4) . . . . ?
O133 S129 N136 N135 50.4(4) . . . . ?
O132 S129 N136 N135 179.1(3) . . . . ?
C154 S129 N136 N135 -67.0(4) . . . . ?
C170 N167 N168 S161 -165.4(3) . . . . ?
O164 S161 N168 N167 -59.3(3) . . . . ?
O165 S161 N168 N167 173.1(3) . . . . ?
C186 S161 N168 N167 57.1(3) . . . . ?
C20 O6 C9 C21 62.4(5) . . . . ?
C20 O6 C9 C12 -60.4(5) . . . . ?
C20 O6 C9 C10 179.3(4) . . . . ?
N8 N7 C10 C11 -2.7(7) . . . . ?
N8 N7 C10 C9 178.3(3) . . . . ?
O6 C9 C10 N7 124.4(4) . . . . ?
C21 C9 C10 N7 -116.3(4) . . . . ?
C12 C9 C10 N7 4.4(5) . . . . ?
O6 C9 C10 C11 -54.7(5) . . . . ?
C21 C9 C10 C11 64.6(5) . . . . ?
C12 C9 C10 C11 -174.7(4) . . . . ?
O6 C9 C12 C13 20(6) . . . . ?
C21 C9 C12 C13 -104(5) . . . . ?
C10 C9 C12 C13 136(5) . . . . ?
C9 C12 C13 Si3 -92(15) . . . . ?
C16 Si3 C13 C12 -66(14) . . . . ?
C18 Si3 C13 C12 53(14) . . . . ?
C14 Si3 C13 C12 17E1(10) . . . . ?
C13 Si3 C14 C15 60.0(6) . . . . ?
C16 Si3 C14 C15 -60.0(6) . . . . ?
C18 Si3 C14 C15 178.4(6) . . . . ?
C13 Si3 C16 C17 -41.3(6) . . . . ?
C18 Si3 C16 C17 -159.9(5) . . . . ?
C14 Si3 C16 C17 78.8(5) . . . . ?
C13 Si3 C18 C19 47.8(6) . . . . ?
C16 Si3 C18 C19 166.4(5) . . . . ?
C14 Si3 C18 C19 -70.8(6) . . . . ?
O6 C9 C21 C22 96(12) . . . . ?
C12 C9 C21 C22 -141(12) . . . . ?
C10 C9 C21 C22 -19(12) . . . . ?
C9 C21 C22 Si2 149(11) . . . . ?
C23B Si2 C22 C21 28(14) . . . . ?
C25 Si2 C22 C21 -120(14) . . . . ?
C24 Si2 C22 C21 130(14) . . . . ?
C23 Si2 C22 C21 -26(14) . . . . ?
O4 S1 C26 C31 163.7(4) . . . . ?
O5 S1 C26 C31 31.4(4) . . . . ?
N8 S1 C26 C31 -79.3(4) . . . . ?
O4 S1 C26 C27 -15.5(4) . . . . ?
O5 S1 C26 C27 -147.8(4) . . . . ?
N8 S1 C26 C27 101.6(4) . . . . ?
C31 C26 C27 C28 -0.9(7) . . . . ?
S1 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C27 C28 C29 C32 -178.2(6) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C32 C29 C30 C31 177.4(5) . . . . ?
C27 C26 C31 C30 0.2(7) . . . . ?
S1 C26 C31 C30 -179.0(4) . . . . ?
C29 C30 C31 C26 0.7(8) . . . . ?
C52 O38 C41 C53 -58.7(6) . . . . ?
C52 O38 C41 C44 -176.8(4) . . . . ?
C52 O38 C41 C42 66.9(5) . . . . ?
N40 N39 C42 C43 -2.6(6) . . . . ?
N40 N39 C42 C41 179.8(3) . . . . ?
O38 C41 C42 N39 -130.7(4) . . . . ?
C53 C41 C42 N39 -5.1(5) . . . . ?
C44 C41 C42 N39 114.8(4) . . . . ?
O38 C41 C42 C43 51.5(5) . . . . ?
C53 C41 C42 C43 177.1(4) . . . . ?
C44 C41 C42 C43 -63.0(5) . . . . ?
O38 C41 C44 C45 116(13) . . . . ?
C53 C41 C44 C45 -5(13) . . . . ?
C42 C41 C44 C45 -128(13) . . . . ?
C41 C44 C45 Si35 13(17) . . . . ?
C48 Si35 C45 C44 -103(5) . . . . ?
C46 Si35 C45 C44 21(5) . . . . ?
C50 Si35 C45 C44 137(5) . . . . ?
C48 Si35 C46 C47 68.6(7) . . . . ?
C45 Si35 C46 C47 -51.4(7) . . . . ?
C50 Si35 C46 C47 -167.7(6) . . . . ?
C45 Si35 C48 C49 46.8(6) . . . . ?
C46 Si35 C48 C49 -71.2(6) . . . . ?
C50 Si35 C48 C49 166.2(6) . . . . ?
C48 Si35 C50 C51A -70.0(17) . . . . ?
C45 Si35 C50 C51A 49.3(18) . . . . ?
C46 Si35 C50 C51A 163.4(17) . . . . ?
C48 Si35 C50 C51B -148.4(13) . . . . ?
C45 Si35 C50 C51B -29.2(15) . . . . ?
C46 Si35 C50 C51B 84.9(14) . . . . ?
O38 C41 C53 C54 -72(8) . . . . ?
C44 C41 C53 C54 44(8) . . . . ?
C42 C41 C53 C54 164(8) . . . . ?
C41 C53 C54 Si34 -44(15) . . . . ?
C56 Si34 C54 C53 -116(9) . . . . ?
C55 Si34 C54 C53 7(9) . . . . ?
C57 Si34 C54 C53 124(9) . . . . ?
O36 S33 C58 C59 52.1(4) . . . . ?
O37 S33 C58 C59 -176.8(4) . . . . ?
N40 S33 C58 C59 -64.3(4) . . . . ?
O36 S33 C58 C63 -129.9(4) . . . . ?
O37 S33 C58 C63 1.2(4) . . . . ?
N40 S33 C58 C63 113.6(4) . . . . ?
C63 C58 C59 C60 1.3(7) . . . . ?
S33 C58 C59 C60 179.3(4) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C59 C60 C61 C62 1.0(8) . . . . ?
C59 C60 C61 C64 -179.2(5) . . . . ?
C60 C61 C62 C63 -2.0(8) . . . . ?
C64 C61 C62 C63 178.2(5) . . . . ?
C61 C62 C63 C58 2.6(8) . . . . ?
C59 C58 C63 C62 -2.2(7) . . . . ?
S33 C58 C63 C62 179.8(4) . . . . ?
C89 O70 C73 C76 175.9(4) . . . . ?
C89 O70 C73 C81 57.0(5) . . . . ?
C89 O70 C73 C74 -67.1(5) . . . . ?
N72 N71 C74 C75 -0.6(6) . . . . ?
N72 N71 C74 C73 175.0(3) . . . . ?
O70 C73 C74 N71 133.5(4) . . . . ?
C76 C73 C74 N71 -111.8(4) . . . . ?
C81 C73 C74 N71 9.6(5) . . . . ?
O70 C73 C74 C75 -50.4(5) . . . . ?
C76 C73 C74 C75 64.2(5) . . . . ?
C81 C73 C74 C75 -174.4(4) . . . . ?
O70 C73 C76 C77 14E1(2) . . . . ?
C81 C73 C76 C77 -10E1(2) . . . . ?
C74 C73 C76 C77 3E1(2) . . . . ?
C73 C76 C77 Si66 136(17) . . . . ?
C80 Si66 C77 C76 -165(7) . . . . ?
C79 Si66 C77 C76 76(7) . . . . ?
C78 Si66 C77 C76 -44(7) . . . . ?
O70 C73 C81 C82 53(7) . . . . ?
C76 C73 C81 C82 -62(7) . . . . ?
C74 C73 C81 C82 18E1(10) . . . . ?
C73 C81 C82 Si67 -79(11) . . . . ?
C85 Si67 C82 C81 -65(7) . . . . ?
C87 Si67 C82 C81 175(7) . . . . ?
C83 Si67 C82 C81 55(7) . . . . ?
C82 Si67 C83 C84 175.5(6) . . . . ?
C85 Si67 C83 C84 -67.6(7) . . . . ?
C87 Si67 C83 C84 57.4(7) . . . . ?
C82 Si67 C85 C86 59.6(5) . . . . ?
C87 Si67 C85 C86 178.2(5) . . . . ?
C83 Si67 C85 C86 -55.9(5) . . . . ?
C82 Si67 C87 C88 -63.7(6) . . . . ?
C85 Si67 C87 C88 178.1(5) . . . . ?
C83 Si67 C87 C88 52.7(6) . . . . ?
O69 S65 C90 C91 -12.4(4) . . . . ?
O68 S65 C90 C91 -143.9(4) . . . . ?
N72 S65 C90 C91 104.8(4) . . . . ?
O69 S65 C90 C95 165.4(4) . . . . ?
O68 S65 C90 C95 33.9(4) . . . . ?
N72 S65 C90 C95 -77.4(4) . . . . ?
C95 C90 C91 C92 1.6(7) . . . . ?
S65 C90 C91 C92 179.4(4) . . . . ?
C90 C91 C92 C93 -2.9(7) . . . . ?
C91 C92 C93 C94 2.8(7) . . . . ?
C91 C92 C93 C96 179.0(5) . . . . ?
C92 C93 C94 C95 -1.6(7) . . . . ?
C96 C93 C94 C95 -177.8(5) . . . . ?
C93 C94 C95 C90 0.4(7) . . . . ?
C91 C90 C95 C94 -0.4(7) . . . . ?
S65 C90 C95 C94 -178.1(4) . . . . ?
C113 O102 C105 C108 59.5(5) . . . . ?
C113 O102 C105 C114 -61.4(5) . . . . ?
C113 O102 C105 C106 -177.5(4) . . . . ?
N104 N103 C106 C107 0.6(7) . . . . ?
N104 N103 C106 C105 179.8(4) . . . . ?
O102 C105 C106 N103 -122.9(4) . . . . ?
C108 C105 C106 N103 -1.5(6) . . . . ?
C114 C105 C106 N103 119.7(4) . . . . ?
O102 C105 C106 C107 56.4(5) . . . . ?
C108 C105 C106 C107 177.9(4) . . . . ?
C114 C105 C106 C107 -61.0(5) . . . . ?
O102 C105 C108 C109 -27(3) . . . . ?
C114 C105 C108 C109 95(3) . . . . ?
C106 C105 C108 C109 -144(3) . . . . ?
C105 C108 C109 Si98 -0E1(4) . . . . ?
C111 Si98 C109 C108 10E1(4) . . . . ?
C110 Si98 C109 C108 -2E1(4) . . . . ?
C112 Si98 C109 C108 -14E1(4) . . . . ?
O102 C105 C114 C115 18(14) . . . . ?
C108 C105 C114 C115 -104(14) . . . . ?
C106 C105 C114 C115 131(14) . . . . ?
C105 C114 C115 Si99 152(14) . . . . ?
C118 Si99 C115 C114 -89(18) . . . . ?
C120 Si99 C115 C114 154(18) . . . . ?
C116 Si99 C115 C114 34(18) . . . . ?
C118 Si99 C116 C117 42.3(9) . . . . ?
C115 Si99 C116 C117 -76.7(9) . . . . ?
C120 Si99 C116 C117 166.2(7) . . . . ?
C115 Si99 C118 C119 -50.4(11) . . . . ?
C120 Si99 C118 C119 65.7(11) . . . . ?
C116 Si99 C118 C119 -168.6(10) . . . . ?
C118 Si99 C120 C121 -166.1(8) . . . . ?
C115 Si99 C120 C121 -49.8(8) . . . . ?
C116 Si99 C120 C121 66.8(9) . . . . ?
O100 S97 C122 C123 3.4(5) . . . . ?
O101 S97 C122 C123 135.8(4) . . . . ?
N104 S97 C122 C123 -113.8(4) . . . . ?
O100 S97 C122 C127 -179.5(4) . . . . ?
O101 S97 C122 C127 -47.0(4) . . . . ?
N104 S97 C122 C127 63.4(4) . . . . ?
C127 C122 C123 C124 3.4(7) . . . . ?
S97 C122 C123 C124 -179.4(4) . . . . ?
C122 C123 C124 C125 -0.7(8) . . . . ?
C123 C124 C125 C126 -2.4(8) . . . . ?
C123 C124 C125 C128 -179.2(5) . . . . ?
C124 C125 C126 C127 2.7(9) . . . . ?
C128 C125 C126 C127 179.6(6) . . . . ?
C125 C126 C127 C122 0.0(9) . . . . ?
C123 C122 C127 C126 -3.1(8) . . . . ?
S97 C122 C127 C126 179.7(4) . . . . ?
C145 O134 C137 C140 174.1(8) . . . . ?
C145 O134 C137 C146 56.6(9) . . . . ?
C145 O134 C137 C138 -67.7(10) . . . . ?
N136 N135 C138 C139 -5.9(10) . . . . ?
N136 N135 C138 C137 177.9(4) . . . . ?
O134 C137 C138 N135 129.9(6) . . . . ?
C140 C137 C138 N135 -114.4(6) . . . . ?
C146 C137 C138 N135 4.8(7) . . . . ?
O134 C137 C138 C139 -46.7(8) . . . . ?
C140 C137 C138 C139 69.0(8) . . . . ?
C146 C137 C138 C139 -171.8(7) . . . . ?
O134 C137 C140 C141 -101(12) . . . . ?
C146 C137 C140 C141 20(12) . . . . ?
C138 C137 C140 C141 140(12) . . . . ?
C137 C140 C141 Si30 -33(17) . . . . ?
C144 Si30 C141 C140 141(6) . . . . ?
C142 Si30 C141 C140 18(6) . . . . ?
C143 Si30 C141 C140 -101(6) . . . . ?
O134 C137 C146 C147 105(14) . . . . ?
C140 C137 C146 C147 -10(14) . . . . ?
C138 C137 C146 C147 -130(14) . . . . ?
C137 C146 C147 Si31 4E1(2) . . . . ?
C150 Si31 C147 C146 152(9) . . . . ?
C152 Si31 C147 C146 33(9) . . . . ?
C148 Si31 C147 C146 -87(9) . . . . ?
C150 Si31 C148 C149 -173.5(8) . . . . ?
C152 Si31 C148 C149 -47.6(8) . . . . ?
C147 Si31 C148 C149 67.8(8) . . . . ?
C152 Si31 C150 C151 176.1(6) . . . . ?
C148 Si31 C150 C151 -57.1(8) . . . . ?
C147 Si31 C150 C151 59.8(7) . . . . ?
C150 Si31 C152 C153 66.2(8) . . . . ?
C148 Si31 C152 C153 -60.3(8) . . . . ?
C147 Si31 C152 C153 -175.7(7) . . . . ?
O133 S129 C154 C159 134.0(4) . . . . ?
O132 S129 C154 C159 0.9(5) . . . . ?
N136 S129 C154 C159 -109.7(4) . . . . ?
O133 S129 C154 C155 -47.5(5) . . . . ?
O132 S129 C154 C155 179.3(4) . . . . ?
N136 S129 C154 C155 68.7(4) . . . . ?
C159 C154 C155 C156 2.2(8) . . . . ?
S129 C154 C155 C156 -176.2(4) . . . . ?
C154 C155 C156 C157 -4.0(9) . . . . ?
C155 C156 C157 C158 1.6(10) . . . . ?
C155 C156 C157 C160 -179.3(6) . . . . ?
C156 C157 C158 C159 2.6(10) . . . . ?
C160 C157 C158 C159 -176.5(6) . . . . ?
C155 C154 C159 C158 1.9(8) . . . . ?
S129 C154 C159 C158 -179.7(4) . . . . ?
C157 C158 C159 C154 -4.4(9) . . . . ?
C177 O166 C169 C172 57.2(5) . . . . ?
C177 O166 C169 C178 -64.5(5) . . . . ?
C177 O166 C169 C170 178.4(4) . . . . ?
N168 N167 C170 C171 -2.3(7) . . . . ?
N168 N167 C170 C169 -178.9(3) . . . . ?
O166 C169 C170 N167 -123.6(4) . . . . ?
C172 C169 C170 N167 -3.1(5) . . . . ?
C178 C169 C170 N167 117.9(4) . . . . ?
O166 C169 C170 C171 59.4(5) . . . . ?
C172 C169 C170 C171 179.9(4) . . . . ?
C178 C169 C170 C171 -59.1(5) . . . . ?
O166 C169 C172 C173 -58(6) . . . . ?
C178 C169 C172 C173 65(6) . . . . ?
C170 C169 C172 C173 -173(6) . . . . ?
C169 C172 C173 Si62 -5E1(2) . . . . ?
C176 Si62 C173 C172 -119(17) . . . . ?
C175 Si62 C173 C172 126(17) . . . . ?
C174 Si62 C173 C172 8(17) . . . . ?
O166 C169 C178 C179 168(8) . . . . ?
C172 C169 C178 C179 45(8) . . . . ?
C170 C169 C178 C179 -78(8) . . . . ?
C169 C178 C179 Si63 -18(11) . . . . ?
C184 Si63 C179 C178 123(4) . . . . ?
C182 Si63 C179 C178 -115(4) . . . . ?
C180 Si63 C179 C178 1(4) . . . . ?
C184 Si63 C180 C181 -165.7(7) . . . . ?
C179 Si63 C180 C181 -47.0(8) . . . . ?
C182 Si63 C180 C181 67.8(8) . . . . ?
C184 Si63 C182 C183 -57.1(12) . . . . ?
C179 Si63 C182 C183 -176.9(10) . . . . ?
C180 Si63 C182 C183 70.0(11) . . . . ?
C179 Si63 C184 C185 -50.5(9) . . . . ?
C182 Si63 C184 C185 -169.5(8) . . . . ?
C180 Si63 C184 C185 65.9(9) . . . . ?
O164 S161 C186 C187 19.5(5) . . . . ?
O165 S161 C186 C187 151.2(4) . . . . ?
N168 S161 C186 C187 -97.3(5) . . . . ?
O164 S161 C186 C191 -164.5(4) . . . . ?
O165 S161 C186 C191 -32.9(5) . . . . ?
N168 S161 C186 C191 78.7(5) . . . . ?
C191 C186 C187 C188 1.5(9) . . . . ?
S161 C186 C187 C188 177.4(5) . . . . ?
C186 C187 C188 C189 -1.1(10) . . . . ?
C187 C188 C189 C190 -0.6(10) . . . . ?
C187 C188 C189 C192 178.7(6) . . . . ?
C188 C189 C190 C191 2.0(10) . . . . ?
C192 C189 C190 C191 -177.3(6) . . . . ?
C189 C190 C191 C186 -1.6(10) . . . . ?
C187 C186 C191 C190 -0.1(9) . . . . ?
S161 C186 C191 C190 -176.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.102