# Electronic Supplementary Material (ESI) for Organic and Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Alessandro Sacchetti'
_publ_contact_author_email       alessandro.sacchetti@polimi.it

_publ_section_title              
;
Addition of TMSCN to Chiral Ketimines Derived from Isatine.
Synthesis of an Oxindole-based Peptidomimetic
and of a Bioactive Spirohydantoine.

;
loop_
_publ_author_name
A.Sacchetti
A.Silvani
F.Gatti
G.Lesma
T.Pilati
B.Trucchi

# Attachment 'le08lt.cif'

data_le08lt
_database_code_depnum_ccdc_archive 'CCDC 816608'
#TrackingRef 'le08lt.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 N6 O7 Si2'
_chemical_formula_sum            'C46 H64 N6 O7 Si2'
_chemical_formula_weight         869.21
_chemical_absolute_configuration ad

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.4115(13)
_cell_length_b                   8.1684(5)
_cell_length_c                   17.6258(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.614(3)
_cell_angle_gamma                90.00
_cell_volume                     2347.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.77

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
Bruker KRYOFLEX low temperature device.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            30501
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         30.54
_reflns_number_total             10530
_reflns_number_gt                9185
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003).
J. Appl. Cryst. 36, 1103.)
;
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E.,
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  '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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.5646P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.06(8)
_refine_ls_number_reflns         10530
_refine_ls_number_parameters     642
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
Si1 Si 0.90028(3) 0.70546(7) 1.12035(3) 0.02823(12) Uani 1 1 d . . .
O1 O 0.53032(7) 0.79251(15) 0.85888(6) 0.0195(2) Uani 1 1 d . . .
O2 O 0.50822(7) 1.10886(16) 0.95410(6) 0.0207(2) Uani 1 1 d . . .
O3 O 0.79946(6) 0.68672(17) 1.11390(6) 0.0255(3) Uani 1 1 d . . .
N1 N 0.63379(8) 0.96294(18) 0.83017(7) 0.0200(3) Uani 1 1 d . . .
H1 H 0.6236 0.9619 0.7801 0.024 Uiso 1 1 calc R . .
N2 N 0.56820(8) 1.04103(19) 1.07180(7) 0.0197(3) Uani 1 1 d D . .
H2A H 0.5330(9) 1.103(2) 1.0924(9) 0.024 Uiso 1 1 d D . .
H2B H 0.6020(9) 0.9732(19) 1.0977(9) 0.024 Uiso 1 1 d D . .
N3 N 0.64806(7) 0.78855(18) 1.01255(7) 0.0163(3) Uani 1 1 d D . .
H3N H 0.6045(8) 0.727(2) 1.0172(11) 0.024 Uiso 1 1 d D . .
C1 C 0.58826(9) 0.8823(2) 0.87797(8) 0.0170(3) Uani 1 1 d . . .
C2 C 0.62365(9) 0.9251(2) 0.96195(8) 0.0155(3) Uani 1 1 d . . .
C3 C 0.69593(9) 1.0320(2) 0.94883(9) 0.0182(3) Uani 1 1 d . . .
C4 C 0.75402(9) 1.1042(2) 1.00081(9) 0.0229(4) Uani 1 1 d . . .
H4 H 0.7515 1.0935 1.0542 0.027 Uiso 1 1 calc R . .
C5 C 0.81674(10) 1.1933(3) 0.97306(11) 0.0294(4) Uani 1 1 d . . .
H5 H 0.8579 1.2433 1.0078 0.035 Uiso 1 1 calc R . .
C6 C 0.81925(11) 1.2093(3) 0.89525(12) 0.0330(4) Uani 1 1 d . . .
H6 H 0.8621 1.2716 0.8774 0.040 Uiso 1 1 calc R . .
C7 C 0.76074(11) 1.1365(2) 0.84243(10) 0.0283(4) Uani 1 1 d . . .
H7 H 0.7630 1.1471 0.7890 0.034 Uiso 1 1 calc R . .
C8 C 0.69933(9) 1.0483(2) 0.87087(9) 0.0203(3) Uani 1 1 d . . .
C9 C 0.55967(9) 1.0322(2) 0.99586(8) 0.0164(3) Uani 1 1 d . . .
C10 C 0.71615(9) 0.6874(2) 0.99042(8) 0.0185(3) Uani 1 1 d . . .
H10 H 0.7599 0.7639 0.9771 0.022 Uiso 1 1 calc R . .
C11 C 0.69088(9) 0.5831(2) 0.92074(9) 0.0189(3) Uani 1 1 d . . .
C12 C 0.72100(10) 0.6186(2) 0.85170(9) 0.0240(4) Uani 1 1 d . . .
H12 H 0.7639 0.6963 0.8504 0.029 Uiso 1 1 calc R . .
C13 C 0.68840(12) 0.5407(3) 0.78485(10) 0.0296(4) Uani 1 1 d . . .
H13 H 0.7079 0.5678 0.7377 0.036 Uiso 1 1 calc R . .
C14 C 0.62794(12) 0.4243(2) 0.78674(9) 0.0276(4) Uani 1 1 d . . .
H14 H 0.6051 0.3728 0.7408 0.033 Uiso 1 1 calc R . .
C15 C 0.60029(10) 0.3820(2) 0.85573(9) 0.0217(3) Uani 1 1 d . . .
H15 H 0.5600 0.2988 0.8573 0.026 Uiso 1 1 calc R . .
C16 C 0.63165(9) 0.4616(2) 0.92215(9) 0.0193(3) Uani 1 1 d . . .
H16 H 0.6125 0.4328 0.9692 0.023 Uiso 1 1 calc R . .
C17 C 0.75236(10) 0.5867(2) 1.05887(9) 0.0220(3) Uani 1 1 d . . .
H17A H 0.7075 0.5337 1.0828 0.026 Uiso 1 1 calc R . .
H17B H 0.7877 0.4995 1.0414 0.026 Uiso 1 1 calc R . .
C18 C 0.93331(11) 0.7829(3) 1.02920(10) 0.0399(5) Uani 1 1 d . . .
H18A H 0.9104 0.8923 1.0184 0.060 Uiso 1 1 calc R . .
H18B H 0.9136 0.7085 0.9874 0.060 Uiso 1 1 calc R . .
H18C H 0.9933 0.7885 1.0338 0.060 Uiso 1 1 calc R . .
C19 C 0.95024(12) 0.5037(3) 1.14139(12) 0.0428(6) Uani 1 1 d . . .
H19A H 0.9288 0.4544 1.1857 0.064 Uiso 1 1 calc R . .
H19B H 1.0097 0.5189 1.1524 0.064 Uiso 1 1 calc R . .
H19C H 0.9386 0.4315 1.0971 0.064 Uiso 1 1 calc R . .
C20 C 0.92559(10) 0.8539(3) 1.20158(10) 0.0310(4) Uani 1 1 d . . .
C21 C 0.87555(12) 1.0109(3) 1.18753(11) 0.0369(5) Uani 1 1 d . . .
H21A H 0.8899 1.0644 1.1411 0.055 Uiso 1 1 calc R . .
H21B H 0.8877 1.0849 1.2311 0.055 Uiso 1 1 calc R . .
H21C H 0.8169 0.9842 1.1813 0.055 Uiso 1 1 calc R . .
C22 C 1.01729(11) 0.8976(3) 1.20998(12) 0.0423(6) Uani 1 1 d . . .
H22A H 1.0500 0.7975 1.2187 0.063 Uiso 1 1 calc R . .
H22B H 1.0298 0.9719 1.2534 0.063 Uiso 1 1 calc R . .
H22C H 1.0306 0.9512 1.1632 0.063 Uiso 1 1 calc R . .
C23 C 0.90553(12) 0.7753(3) 1.27602(10) 0.0392(5) Uani 1 1 d . . .
H23A H 0.9411 0.6801 1.2878 0.059 Uiso 1 1 calc R . .
H23B H 0.8480 0.7402 1.2703 0.059 Uiso 1 1 calc R . .
H23C H 0.9146 0.8551 1.3176 0.059 Uiso 1 1 calc R . .
O4 O 0.54588(7) 0.57903(15) 0.62851(6) 0.0211(2) Uani 1 1 d . . .
O5 O 0.48259(7) 0.91421(15) 0.55709(6) 0.0218(3) Uani 1 1 d . . .
N4 N 0.45965(8) 0.69315(18) 0.70815(7) 0.0172(3) Uani 1 1 d . . .
H4A H 0.4926 0.6916 0.7512 0.021 Uiso 1 1 calc R . .
N5 N 0.39991(9) 0.81114(19) 0.45698(7) 0.0229(3) Uani 1 1 d D . .
H5A H 0.4172(11) 0.8853(18) 0.4267(9) 0.028 Uiso 1 1 d D . .
H5B H 0.3716(10) 0.7256(16) 0.4403(10) 0.028 Uiso 1 1 d D . .
N6 N 0.38028(9) 0.53001(18) 0.53060(7) 0.0200(3) Uani 1 1 d D . .
H6N H 0.4245(8) 0.485(2) 0.5159(11) 0.030 Uiso 1 1 d D . .
C24 C 0.48060(10) 0.6381(2) 0.64049(8) 0.0173(3) Uani 1 1 d . . .
C25 C 0.37921(10) 0.7527(2) 0.70124(8) 0.0180(3) Uani 1 1 d . . .
C26 C 0.33692(10) 0.8156(2) 0.75794(9) 0.0219(3) Uani 1 1 d . . .
H26 H 0.3617 0.8232 0.8093 0.026 Uiso 1 1 calc R . .
C27 C 0.25683(11) 0.8675(3) 0.73720(10) 0.0278(4) Uani 1 1 d . . .
H27 H 0.2265 0.9124 0.7749 0.033 Uiso 1 1 calc R . .
C28 C 0.22023(11) 0.8548(3) 0.66216(10) 0.0285(4) Uani 1 1 d . . .
H28 H 0.1653 0.8903 0.6493 0.034 Uiso 1 1 calc R . .
C29 C 0.26379(10) 0.7904(2) 0.60602(9) 0.0235(4) Uani 1 1 d . . .
H29 H 0.2391 0.7822 0.5547 0.028 Uiso 1 1 calc R . .
C30 C 0.34337(10) 0.7387(2) 0.62585(8) 0.0176(3) Uani 1 1 d . . .
C31 C 0.40666(10) 0.6696(2) 0.57863(8) 0.0181(3) Uani 1 1 d . . .
C32 C 0.43414(10) 0.8100(2) 0.52919(8) 0.0191(3) Uani 1 1 d . . .
C33 C 0.32806(11) 0.4063(2) 0.56133(8) 0.0218(3) Uani 1 1 d . . .
H33 H 0.2733 0.4575 0.5650 0.026 Uiso 1 1 calc R . .
C34 C 0.35842(10) 0.3370(2) 0.63936(8) 0.0195(3) Uani 1 1 d . . .
C35 C 0.31423(10) 0.3671(2) 0.70053(8) 0.0196(3) Uani 1 1 d . . .
H35 H 0.2669 0.4349 0.6936 0.023 Uiso 1 1 calc R . .
C36 C 0.33854(10) 0.2990(2) 0.77195(8) 0.0204(3) Uani 1 1 d . . .
H36 H 0.3077 0.3197 0.8134 0.024 Uiso 1 1 calc R . .
C37 C 0.40767(10) 0.2011(2) 0.78244(8) 0.0217(3) Uani 1 1 d . . .
H37 H 0.4245 0.1545 0.8311 0.026 Uiso 1 1 calc R . .
C38 C 0.45229(11) 0.1711(2) 0.72173(9) 0.0235(4) Uani 1 1 d . . .
H38 H 0.4998 0.1039 0.7289 0.028 Uiso 1 1 calc R . .
C39 C 0.42795(11) 0.2386(2) 0.65070(9) 0.0228(3) Uani 1 1 d . . .
H39 H 0.4589 0.2176 0.6094 0.027 Uiso 1 1 calc R . .
C40 C 0.31554(13) 0.2670(2) 0.50293(9) 0.0299(4) Uani 1 1 d DU . .
H40A H 0.2899(10) 0.1758(19) 0.5271(11) 0.036 Uiso 1 1 d D . .
H40B H 0.3680(7) 0.234(3) 0.4863(11) 0.036 Uiso 1 1 d D . .
Si2A Si 0.17113(6) 0.24570(15) 0.39543(6) 0.0225(2) Uani 0.50 1 d PDU A -1
O6A O 0.2626(2) 0.3078(6) 0.4351(2) 0.0251(4) Uani 0.50 1 d PDU A -1
C41A C 0.1557(3) 0.3330(6) 0.2965(3) 0.0314(10) Uani 0.50 1 d PDU A -1
H41A H 0.2028 0.3054 0.2696 0.047 Uiso 0.50 1 calc PR A -1
H41B H 0.1504 0.4523 0.2994 0.047 Uiso 0.50 1 calc PR A -1
H41C H 0.1057 0.2871 0.2689 0.047 Uiso 0.50 1 calc PR A -1
C42A C 0.1783(6) 0.0181(5) 0.3966(5) 0.0395(17) Uani 0.50 1 d PDU A -1
H42A H 0.2234 -0.0166 0.3684 0.059 Uiso 0.50 1 calc PR A -1
H42B H 0.1267 -0.0285 0.3724 0.059 Uiso 0.50 1 calc PR A -1
H42C H 0.1885 -0.0203 0.4495 0.059 Uiso 0.50 1 calc PR A -1
C43A C 0.0831(2) 0.2922(6) 0.45022(19) 0.0427(9) Uani 0.50 1 d PDU A -1
C44A C 0.0778(4) 0.4785(7) 0.4607(4) 0.0728(18) Uani 0.50 1 d PDU A -1
H44A H 0.0716 0.5318 0.4105 0.109 Uiso 0.50 1 calc PR A -1
H44B H 0.1280 0.5179 0.4906 0.109 Uiso 0.50 1 calc PR A -1
H44C H 0.0304 0.5046 0.4876 0.109 Uiso 0.50 1 calc PR A -1
C45A C 0.0029(2) 0.2328(8) 0.4063(2) 0.0601(14) Uani 0.50 1 d PDU A -1
H45A H -0.0041 0.2830 0.3555 0.090 Uiso 0.50 1 calc PR A -1
H45B H -0.0431 0.2639 0.4341 0.090 Uiso 0.50 1 calc PR A -1
H45C H 0.0044 0.1134 0.4012 0.090 Uiso 0.50 1 calc PR A -1
C46A C 0.0922(3) 0.2130(8) 0.5296(2) 0.0502(12) Uani 0.50 1 d PDU A -1
H46A H 0.1433 0.2507 0.5588 0.075 Uiso 0.50 1 calc PR A -1
H46B H 0.0937 0.0936 0.5243 0.075 Uiso 0.50 1 calc PR A -1
H46C H 0.0455 0.2441 0.5566 0.075 Uiso 0.50 1 calc PR A -1
Si2B Si 0.17452(6) 0.24537(14) 0.43040(6) 0.0198(2) Uani 0.50 1 d PDU A -2
O6B O 0.2671(2) 0.3292(6) 0.4363(2) 0.0251(4) Uani 0.50 1 d PDU A -2
C41B C 0.1315(3) 0.2766(7) 0.52315(19) 0.0411(11) Uani 0.50 1 d PDU A -2
H41D H 0.1356 0.3926 0.5374 0.062 Uiso 0.50 1 calc PR A -2
H41E H 0.1625 0.2107 0.5630 0.062 Uiso 0.50 1 calc PR A -2
H41F H 0.0738 0.2430 0.5177 0.062 Uiso 0.50 1 calc PR A -2
C42B C 0.1728(8) 0.0259(7) 0.4035(6) 0.059(3) Uani 0.50 1 d PDU A -2
H42D H 0.1787 0.0156 0.3490 0.089 Uiso 0.50 1 calc PR A -2
H42E H 0.1206 -0.0228 0.4138 0.089 Uiso 0.50 1 calc PR A -2
H42F H 0.2182 -0.0311 0.4335 0.089 Uiso 0.50 1 calc PR A -2
C43B C 0.11974(18) 0.3794(4) 0.35479(16) 0.0238(7) Uani 0.50 1 d PDU A -2
C44B C 0.1375(3) 0.5602(5) 0.3735(3) 0.0388(10) Uani 0.50 1 d PDU A -2
H44D H 0.1156 0.5886 0.4212 0.058 Uiso 0.50 1 calc PR A -2
H44E H 0.1113 0.6286 0.3319 0.058 Uiso 0.50 1 calc PR A -2
H44F H 0.1968 0.5788 0.3792 0.058 Uiso 0.50 1 calc PR A -2
C45B C 0.0267(2) 0.3479(6) 0.3506(2) 0.0334(9) Uani 0.50 1 d PDU A -2
H45D H 0.0153 0.2330 0.3373 0.050 Uiso 0.50 1 calc PR A -2
H45E H -0.0023 0.4187 0.3115 0.050 Uiso 0.50 1 calc PR A -2
H45F H 0.0081 0.3720 0.4002 0.050 Uiso 0.50 1 calc PR A -2
C46B C 0.14807(7) 0.33599(16) 0.27775(6) 0.0308(12) Uani 0.50 1 d PDU A -2
H46D H 0.1333 0.2222 0.2649 0.046 Uiso 0.50 1 calc PR A -2
H46E H 0.2077 0.3490 0.2806 0.046 Uiso 0.50 1 calc PR A -2
H46F H 0.1213 0.4088 0.2383 0.046 Uiso 0.50 1 calc PR A -2
O7 O 0.62522(7) 0.96699(16) 0.66478(6) 0.0245(3) Uani 1 1 d RD . .
H7A H 0.6592 0.9195 0.6347 0.037 Uiso 1 1 d RD . .
H7B H 0.5804 0.9504 0.6311 0.037 Uiso 1 1 d RD . .

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
Si1 0.01522(19) 0.0464(3) 0.0226(2) -0.0182(2) 0.00025(16) 0.0005(2)
O1 0.0199(5) 0.0257(6) 0.0124(5) -0.0024(5) 0.0000(4) -0.0057(5)
O2 0.0192(5) 0.0280(7) 0.0147(5) 0.0017(5) 0.0012(4) 0.0026(5)
O3 0.0165(5) 0.0378(7) 0.0217(5) -0.0157(5) -0.0003(4) -0.0002(5)
N1 0.0230(6) 0.0242(8) 0.0136(6) -0.0034(5) 0.0057(5) -0.0055(6)
N2 0.0188(6) 0.0282(8) 0.0119(5) -0.0037(5) 0.0008(5) 0.0067(6)
N3 0.0129(5) 0.0213(7) 0.0147(5) -0.0035(5) 0.0021(4) -0.0012(5)
C1 0.0188(7) 0.0201(8) 0.0124(6) -0.0032(6) 0.0023(5) -0.0005(6)
C2 0.0144(6) 0.0199(8) 0.0122(6) -0.0048(6) 0.0018(5) -0.0031(6)
C3 0.0164(7) 0.0187(8) 0.0205(7) -0.0050(6) 0.0057(5) -0.0023(6)
C4 0.0180(7) 0.0253(9) 0.0257(8) -0.0098(7) 0.0040(6) -0.0033(7)
C5 0.0188(7) 0.0279(10) 0.0422(10) -0.0122(8) 0.0058(7) -0.0078(7)
C6 0.0254(8) 0.0308(11) 0.0457(10) -0.0105(9) 0.0170(7) -0.0119(8)
C7 0.0286(8) 0.0281(10) 0.0313(9) -0.0055(8) 0.0163(7) -0.0061(7)
C8 0.0198(7) 0.0217(9) 0.0208(7) -0.0072(6) 0.0086(6) -0.0034(6)
C9 0.0145(6) 0.0211(8) 0.0138(6) -0.0032(6) 0.0025(5) -0.0039(6)
C10 0.0145(6) 0.0219(8) 0.0193(7) -0.0083(6) 0.0031(5) -0.0027(6)
C11 0.0173(7) 0.0197(8) 0.0198(7) -0.0066(6) 0.0032(5) 0.0001(6)
C12 0.0264(8) 0.0233(9) 0.0239(8) -0.0078(7) 0.0098(6) -0.0061(7)
C13 0.0410(10) 0.0311(10) 0.0184(7) -0.0054(7) 0.0101(7) -0.0059(8)
C14 0.0382(10) 0.0249(10) 0.0188(7) -0.0071(7) 0.0000(7) -0.0046(8)
C15 0.0224(7) 0.0211(9) 0.0209(7) -0.0030(7) -0.0003(6) -0.0027(7)
C16 0.0191(7) 0.0213(9) 0.0176(7) -0.0029(6) 0.0028(6) -0.0019(6)
C17 0.0185(7) 0.0244(9) 0.0219(7) -0.0094(7) -0.0030(6) 0.0010(7)
C18 0.0229(8) 0.0714(17) 0.0257(8) -0.0170(10) 0.0046(7) -0.0018(9)
C19 0.0238(9) 0.0569(15) 0.0452(11) -0.0230(11) -0.0070(8) 0.0077(9)
C20 0.0175(7) 0.0500(13) 0.0254(8) -0.0183(8) 0.0020(6) -0.0058(8)
C21 0.0293(9) 0.0468(13) 0.0349(10) -0.0223(9) 0.0044(8) -0.0051(9)
C22 0.0220(9) 0.0669(16) 0.0377(10) -0.0264(11) 0.0025(7) -0.0078(10)
C23 0.0288(9) 0.0646(16) 0.0240(8) -0.0171(9) 0.0027(7) 0.0017(10)
O4 0.0297(6) 0.0167(6) 0.0177(5) -0.0017(4) 0.0063(4) 0.0007(5)
O5 0.0341(6) 0.0172(6) 0.0142(5) -0.0003(4) 0.0027(4) -0.0075(5)
N4 0.0235(6) 0.0178(7) 0.0102(5) -0.0025(5) 0.0013(4) -0.0034(6)
N5 0.0359(8) 0.0193(8) 0.0132(6) 0.0038(5) 0.0007(5) -0.0095(6)
N6 0.0345(7) 0.0157(7) 0.0102(5) -0.0022(5) 0.0046(5) -0.0073(6)
C24 0.0298(8) 0.0112(7) 0.0112(6) -0.0006(5) 0.0034(6) -0.0055(6)
C25 0.0245(7) 0.0158(8) 0.0139(6) -0.0004(6) 0.0029(6) -0.0063(6)
C26 0.0279(8) 0.0233(9) 0.0150(7) -0.0051(6) 0.0051(6) -0.0063(7)
C27 0.0288(8) 0.0306(10) 0.0255(8) -0.0061(7) 0.0093(7) -0.0033(8)
C28 0.0232(8) 0.0321(11) 0.0301(9) 0.0008(8) 0.0021(7) -0.0025(7)
C29 0.0283(8) 0.0219(9) 0.0191(7) 0.0021(7) -0.0022(6) -0.0049(7)
C30 0.0274(7) 0.0137(8) 0.0120(6) 0.0001(6) 0.0031(5) -0.0061(6)
C31 0.0291(8) 0.0138(8) 0.0109(6) -0.0004(5) 0.0006(5) -0.0053(6)
C32 0.0279(8) 0.0168(8) 0.0129(6) -0.0004(6) 0.0042(6) -0.0008(6)
C33 0.0380(9) 0.0168(8) 0.0107(6) -0.0002(6) 0.0030(6) -0.0097(7)
C34 0.0315(8) 0.0145(8) 0.0122(6) -0.0009(6) 0.0018(6) -0.0104(6)
C35 0.0227(7) 0.0219(9) 0.0137(6) 0.0009(6) 0.0003(5) -0.0062(6)
C36 0.0227(7) 0.0268(9) 0.0119(6) -0.0017(6) 0.0033(5) -0.0083(7)
C37 0.0261(7) 0.0235(9) 0.0147(6) 0.0021(6) -0.0009(6) -0.0085(7)
C38 0.0298(8) 0.0197(9) 0.0210(7) 0.0006(6) 0.0027(6) -0.0012(7)
C39 0.0357(9) 0.0157(8) 0.0184(7) -0.0020(6) 0.0096(6) -0.0039(7)
C40 0.0548(11) 0.0224(9) 0.0118(7) -0.0012(6) 0.0011(7) -0.0154(8)
Si2A 0.0208(4) 0.0343(6) 0.0113(4) 0.0004(5) -0.0025(4) -0.0038(4)
O6A 0.0339(6) 0.0283(10) 0.0126(5) -0.0039(6) 0.0007(5) -0.0207(6)
C41A 0.029(2) 0.036(3) 0.0257(18) -0.0029(16) -0.0099(15) -0.0037(18)
C42A 0.064(4) 0.009(2) 0.040(3) 0.013(2) -0.016(3) -0.012(2)
C43A 0.0278(16) 0.075(3) 0.0248(15) -0.0044(18) 0.0012(13) 0.0013(18)
C44A 0.052(3) 0.093(5) 0.075(4) -0.007(3) 0.012(3) 0.028(3)
C45A 0.0203(17) 0.118(4) 0.040(2) -0.005(3) -0.0030(16) -0.002(2)
C46A 0.033(2) 0.094(4) 0.0244(17) -0.007(2) 0.0077(16) -0.008(3)
Si2B 0.0196(4) 0.0255(5) 0.0138(4) 0.0004(5) -0.0005(4) -0.0063(4)
O6B 0.0339(6) 0.0283(10) 0.0126(5) -0.0039(6) 0.0007(5) -0.0207(6)
C41B 0.0313(19) 0.074(3) 0.0187(16) -0.0072(19) 0.0058(15) -0.022(2)
C42B 0.072(5) 0.050(4) 0.044(4) -0.005(3) -0.041(3) -0.010(4)
C43B 0.0213(14) 0.0278(17) 0.0211(14) 0.0011(13) -0.0034(11) -0.0008(13)
C44B 0.034(2) 0.027(2) 0.053(2) -0.0023(18) -0.0040(17) 0.0060(17)
C45B 0.0214(16) 0.042(2) 0.0354(18) 0.0037(17) -0.0028(14) 0.0040(16)
C46B 0.024(2) 0.041(3) 0.026(2) 0.003(2) -0.0022(17) -0.0008(19)
O7 0.0278(6) 0.0310(7) 0.0151(5) -0.0051(5) 0.0037(4) 0.0006(5)

_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
Si1 O3 1.6525(12) . ?
Si1 C19 1.859(3) . ?
Si1 C18 1.864(2) . ?
Si1 C20 1.8856(18) . ?
O1 C1 1.2173(19) . ?
O2 C9 1.2260(19) . ?
O3 C17 1.4259(19) . ?
N1 C1 1.359(2) . ?
N1 C8 1.407(2) . ?
N1 H1 0.8800 . ?
N2 C9 1.3317(18) . ?
N2 H2A 0.877(9) . ?
N2 H2B 0.874(9) . ?
N3 C2 1.455(2) . ?
N3 C10 1.4778(19) . ?
N3 H3N 0.886(9) . ?
C1 C2 1.5658(19) . ?
C2 C3 1.512(2) . ?
C2 C9 1.540(2) . ?
C3 C4 1.376(2) . ?
C3 C8 1.388(2) . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C10 C11 1.513(2) . ?
C10 C17 1.523(2) . ?
C10 H10 1.0000 . ?
C11 C16 1.391(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(3) . ?
C20 C23 1.530(3) . ?
C20 C22 1.537(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O4 C24 1.215(2) . ?
O5 C32 1.228(2) . ?
N4 C24 1.3555(19) . ?
N4 C25 1.399(2) . ?
N4 H4A 0.8800 . ?
N5 C32 1.3308(19) . ?
N5 H5A 0.876(9) . ?
N5 H5B 0.871(9) . ?
N6 C31 1.456(2) . ?
N6 C33 1.469(2) . ?
N6 H6N 0.879(9) . ?
C24 C31 1.557(2) . ?
C25 C26 1.380(2) . ?
C25 C30 1.3946(19) . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.513(2) . ?
C31 C32 1.539(2) . ?
C33 C34 1.517(2) . ?
C33 C40 1.532(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.389(2) . ?
C34 C39 1.391(2) . ?
C35 C36 1.392(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O6A 1.433(3) . ?
C40 O6B 1.434(3) . ?
C40 H40A 0.977(9) . ?
C40 H40B 0.979(9) . ?
Si2A O6A 1.662(3) . ?
Si2A C42A 1.863(4) . ?
Si2A C43A 1.867(4) . ?
Si2A C41A 1.873(4) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C45A 1.527(5) . ?
C43A C46A 1.533(5) . ?
C43A C44A 1.537(6) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
Si2B O6B 1.659(3) . ?
Si2B C42B 1.853(6) . ?
Si2B C41B 1.872(4) . ?
Si2B C43B 1.873(3) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C46B 1.527(3) . ?
C43B C44B 1.533(5) . ?
C43B C45B 1.541(4) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
O7 H7A 0.9010 . ?
O7 H7B 0.9006 . ?

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
O3 Si1 C19 110.29(9) . . ?
O3 Si1 C18 111.13(8) . . ?
C19 Si1 C18 107.90(11) . . ?
O3 Si1 C20 104.07(7) . . ?
C19 Si1 C20 111.40(10) . . ?
C18 Si1 C20 112.07(10) . . ?
C17 O3 Si1 124.04(10) . . ?
C1 N1 C8 111.51(12) . . ?
C1 N1 H1 124.2 . . ?
C8 N1 H1 124.2 . . ?
C9 N2 H2A 116.8(12) . . ?
C9 N2 H2B 118.5(12) . . ?
H2A N2 H2B 123.8(15) . . ?
C2 N3 C10 115.46(12) . . ?
C2 N3 H3N 108.9(12) . . ?
C10 N3 H3N 110.5(13) . . ?
O1 C1 N1 126.05(13) . . ?
O1 C1 C2 126.05(13) . . ?
N1 C1 C2 107.91(13) . . ?
N3 C2 C3 111.78(12) . . ?
N3 C2 C9 110.47(12) . . ?
C3 C2 C9 108.22(13) . . ?
N3 C2 C1 117.04(13) . . ?
C3 C2 C1 101.32(12) . . ?
C9 C2 C1 107.36(12) . . ?
C4 C3 C8 120.95(15) . . ?
C4 C3 C2 129.86(14) . . ?
C8 C3 C2 109.16(13) . . ?
C3 C4 C5 118.21(16) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.30(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.74(17) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.19(17) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C7 C8 C3 121.60(15) . . ?
C7 C8 N1 128.41(15) . . ?
C3 C8 N1 109.99(13) . . ?
O2 C9 N2 124.14(15) . . ?
O2 C9 C2 120.69(13) . . ?
N2 C9 C2 115.06(13) . . ?
N3 C10 C11 112.60(12) . . ?
N3 C10 C17 109.32(12) . . ?
C11 C10 C17 112.59(14) . . ?
N3 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C17 C10 H10 107.3 . . ?
C16 C11 C12 118.85(14) . . ?
C16 C11 C10 120.93(14) . . ?
C12 C11 C10 119.93(15) . . ?
C13 C12 C11 120.19(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.23(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.10(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.72(16) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.78(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O3 C17 C10 111.15(15) . . ?
O3 C17 H17A 109.4 . . ?
C10 C17 H17A 109.4 . . ?
O3 C17 H17B 109.4 . . ?
C10 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 109.06(16) . . ?
C21 C20 C22 108.83(19) . . ?
C23 C20 C22 108.65(16) . . ?
C21 C20 Si1 110.45(12) . . ?
C23 C20 Si1 109.32(15) . . ?
C22 C20 Si1 110.49(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 N4 C25 111.80(12) . . ?
C24 N4 H4A 124.1 . . ?
C25 N4 H4A 124.1 . . ?
C32 N5 H5A 117.1(12) . . ?
C32 N5 H5B 117.9(12) . . ?
H5A N5 H5B 123.2(15) . . ?
C31 N6 C33 118.14(12) . . ?
C31 N6 H6N 107.5(14) . . ?
C33 N6 H6N 110.9(14) . . ?
O4 C24 N4 127.06(14) . . ?
O4 C24 C31 125.15(13) . . ?
N4 C24 C31 107.76(13) . . ?
C26 C25 C30 121.91(15) . . ?
C26 C25 N4 127.93(14) . . ?
C30 C25 N4 110.15(13) . . ?
C25 C26 C27 117.54(14) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C26 C27 C28 121.27(16) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.25(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.05(15) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 119.97(15) . . ?
C29 C30 C31 131.69(14) . . ?
C25 C30 C31 108.29(13) . . ?
N6 C31 C30 115.79(13) . . ?
N6 C31 C32 109.95(12) . . ?
C30 C31 C32 107.33(13) . . ?
N6 C31 C24 115.68(14) . . ?
C30 C31 C24 101.88(11) . . ?
C32 C31 C24 105.32(13) . . ?
O5 C32 N5 124.08(15) . . ?
O5 C32 C31 120.55(13) . . ?
N5 C32 C31 115.33(14) . . ?
N6 C33 C34 116.51(13) . . ?
N6 C33 C40 107.58(13) . . ?
C34 C33 C40 109.68(14) . . ?
N6 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C40 C33 H33 107.6 . . ?
C35 C34 C39 118.93(14) . . ?
C35 C34 C33 119.43(15) . . ?
C39 C34 C33 121.59(14) . . ?
C34 C35 C36 120.69(16) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 119.82(15) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.81(15) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.32(16) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 120.43(15) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
O6A C40 O6B 7.6(3) . . ?
O6A C40 C33 114.1(3) . . ?
O6B C40 C33 107.8(3) . . ?
O6A C40 H40A 106.9(12) . . ?
O6B C40 H40A 113.6(12) . . ?
C33 C40 H40A 107.8(12) . . ?
O6A C40 H40B 106.5(12) . . ?
O6B C40 H40B 106.1(12) . . ?
C33 C40 H40B 110.6(12) . . ?
H40A C40 H40B 110.9(15) . . ?
O6A Si2A C42A 104.3(4) . . ?
O6A Si2A C43A 115.8(2) . . ?
C42A Si2A C43A 104.4(3) . . ?
O6A Si2A C41A 107.1(2) . . ?
C42A Si2A C41A 113.1(3) . . ?
C43A Si2A C41A 112.0(2) . . ?
C40 O6A Si2A 135.4(3) . . ?
Si2A C41A H41A 109.5 . . ?
Si2A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si2A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si2A C42A H42A 109.5 . . ?
Si2A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
Si2A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C45A C43A C46A 108.4(4) . . ?
C45A C43A C44A 108.5(4) . . ?
C46A C43A C44A 108.0(4) . . ?
C45A C43A Si2A 110.3(3) . . ?
C46A C43A Si2A 112.7(3) . . ?
C44A C43A Si2A 108.8(3) . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43A C46A H46A 109.5 . . ?
C43A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C43A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O6B Si2B C42B 113.7(4) . . ?
O6B Si2B C41B 108.9(2) . . ?
C42B Si2B C41B 111.0(4) . . ?
O6B Si2B C43B 99.45(16) . . ?
C42B Si2B C43B 113.1(3) . . ?
C41B Si2B C43B 110.07(19) . . ?
C40 O6B Si2B 108.8(2) . . ?
Si2B C41B H41D 109.5 . . ?
Si2B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si2B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si2B C42B H42D 109.5 . . ?
Si2B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
Si2B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C46B C43B C44B 110.2(3) . . ?
C46B C43B C45B 108.6(2) . . ?
C44B C43B C45B 109.5(3) . . ?
C46B C43B Si2B 109.06(19) . . ?
C44B C43B Si2B 110.3(2) . . ?
C45B C43B Si2B 109.2(2) . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C43B C46B H46D 109.5 . . ?
C43B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C43B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
H7A O7 H7B 93.5 . . ?

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
C19 Si1 O3 C17 -61.21(16) . . . . ?
C18 Si1 O3 C17 58.40(17) . . . . ?
C20 Si1 O3 C17 179.20(14) . . . . ?
C8 N1 C1 O1 -176.31(16) . . . . ?
C8 N1 C1 C2 3.54(18) . . . . ?
C10 N3 C2 C3 -52.79(17) . . . . ?
C10 N3 C2 C9 -173.36(12) . . . . ?
C10 N3 C2 C1 63.39(17) . . . . ?
O1 C1 C2 N3 55.4(2) . . . . ?
N1 C1 C2 N3 -124.44(14) . . . . ?
O1 C1 C2 C3 177.22(16) . . . . ?
N1 C1 C2 C3 -2.63(17) . . . . ?
O1 C1 C2 C9 -69.4(2) . . . . ?
N1 C1 C2 C9 110.74(14) . . . . ?
N3 C2 C3 C4 -52.0(2) . . . . ?
C9 C2 C3 C4 69.8(2) . . . . ?
C1 C2 C3 C4 -177.44(17) . . . . ?
N3 C2 C3 C8 126.26(14) . . . . ?
C9 C2 C3 C8 -111.87(15) . . . . ?
C1 C2 C3 C8 0.86(17) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 177.74(17) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C6 C7 C8 N1 -179.57(18) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C2 C3 C8 C7 -178.32(16) . . . . ?
C4 C3 C8 N1 179.63(16) . . . . ?
C2 C3 C8 N1 1.15(19) . . . . ?
C1 N1 C8 C7 176.36(18) . . . . ?
C1 N1 C8 C3 -3.1(2) . . . . ?
N3 C2 C9 O2 -150.72(15) . . . . ?
C3 C2 C9 O2 86.60(17) . . . . ?
C1 C2 C9 O2 -22.0(2) . . . . ?
N3 C2 C9 N2 32.90(19) . . . . ?
C3 C2 C9 N2 -89.77(17) . . . . ?
C1 C2 C9 N2 161.60(14) . . . . ?
C2 N3 C10 C11 -71.72(17) . . . . ?
C2 N3 C10 C17 162.35(13) . . . . ?
N3 C10 C11 C16 -63.4(2) . . . . ?
C17 C10 C11 C16 60.73(19) . . . . ?
N3 C10 C11 C12 110.22(17) . . . . ?
C17 C10 C11 C12 -125.63(17) . . . . ?
C16 C11 C12 C13 4.0(3) . . . . ?
C10 C11 C12 C13 -169.79(17) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 -2.8(3) . . . . ?
C10 C11 C16 C15 170.86(16) . . . . ?
Si1 O3 C17 C10 -97.34(15) . . . . ?
N3 C10 C17 O3 -73.34(16) . . . . ?
C11 C10 C17 O3 160.72(12) . . . . ?
O3 Si1 C20 C21 -54.05(15) . . . . ?
C19 Si1 C20 C21 -172.88(14) . . . . ?
C18 Si1 C20 C21 66.12(15) . . . . ?
O3 Si1 C20 C23 65.96(14) . . . . ?
C19 Si1 C20 C23 -52.87(16) . . . . ?
C18 Si1 C20 C23 -173.88(13) . . . . ?
O3 Si1 C20 C22 -174.52(16) . . . . ?
C19 Si1 C20 C22 66.65(19) . . . . ?
C18 Si1 C20 C22 -54.35(19) . . . . ?
C25 N4 C24 O4 -179.71(16) . . . . ?
C25 N4 C24 C31 2.41(18) . . . . ?
C24 N4 C25 C26 178.89(17) . . . . ?
C24 N4 C25 C30 -0.20(19) . . . . ?
C30 C25 C26 C27 -0.9(3) . . . . ?
N4 C25 C26 C27 -179.92(17) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C28 C29 C30 C31 -177.76(17) . . . . ?
C26 C25 C30 C29 0.9(3) . . . . ?
N4 C25 C30 C29 -179.98(15) . . . . ?
C26 C25 C30 C31 178.67(15) . . . . ?
N4 C25 C30 C31 -2.17(18) . . . . ?
C33 N6 C31 C30 -38.9(2) . . . . ?
C33 N6 C31 C32 -160.72(14) . . . . ?
C33 N6 C31 C24 80.18(18) . . . . ?
C29 C30 C31 N6 -52.8(2) . . . . ?
C25 C30 C31 N6 129.73(14) . . . . ?
C29 C30 C31 C32 70.4(2) . . . . ?
C25 C30 C31 C32 -107.06(15) . . . . ?
C29 C30 C31 C24 -179.21(18) . . . . ?
C25 C30 C31 C24 3.33(17) . . . . ?
O4 C24 C31 N6 52.1(2) . . . . ?
N4 C24 C31 N6 -129.93(14) . . . . ?
O4 C24 C31 C30 178.62(15) . . . . ?
N4 C24 C31 C30 -3.46(17) . . . . ?
O4 C24 C31 C32 -69.47(19) . . . . ?
N4 C24 C31 C32 108.46(14) . . . . ?
N6 C31 C32 O5 -155.66(15) . . . . ?
C30 C31 C32 O5 77.60(18) . . . . ?
C24 C31 C32 O5 -30.4(2) . . . . ?
N6 C31 C32 N5 26.4(2) . . . . ?
C30 C31 C32 N5 -100.35(16) . . . . ?
C24 C31 C32 N5 151.66(14) . . . . ?
C31 N6 C33 C34 -51.6(2) . . . . ?
C31 N6 C33 C40 -175.15(15) . . . . ?
N6 C33 C34 C35 114.58(17) . . . . ?
C40 C33 C34 C35 -122.95(17) . . . . ?
N6 C33 C34 C39 -67.9(2) . . . . ?
C40 C33 C34 C39 54.6(2) . . . . ?
C39 C34 C35 C36 -0.5(2) . . . . ?
C33 C34 C35 C36 177.06(15) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C34 -0.1(3) . . . . ?
C35 C34 C39 C38 0.4(2) . . . . ?
C33 C34 C39 C38 -177.17(15) . . . . ?
N6 C33 C40 O6A -72.1(2) . . . . ?
C34 C33 C40 O6A 160.3(2) . . . . ?
N6 C33 C40 O6B -67.6(2) . . . . ?
C34 C33 C40 O6B 164.8(2) . . . . ?
O6B C40 O6A Si2A -149(4) . . . . ?
C33 C40 O6A Si2A -114.3(5) . . . . ?
C42A Si2A O6A C40 -48.8(7) . . . . ?
C43A Si2A O6A C40 65.4(6) . . . . ?
C41A Si2A O6A C40 -168.9(5) . . . . ?
O6A Si2A C43A C45A 178.4(3) . . . . ?
C42A Si2A C43A C45A -67.5(5) . . . . ?
C41A Si2A C43A C45A 55.2(4) . . . . ?
O6A Si2A C43A C46A -60.2(4) . . . . ?
C42A Si2A C43A C46A 53.9(4) . . . . ?
C41A Si2A C43A C46A 176.5(3) . . . . ?
O6A Si2A C43A C44A 59.6(4) . . . . ?
C42A Si2A C43A C44A 173.7(4) . . . . ?
C41A Si2A C43A C44A -63.7(4) . . . . ?
O6A C40 O6B Si2B 38(3) . . . . ?
C33 C40 O6B Si2B -109.5(3) . . . . ?
C42B Si2B O6B C40 -71.7(5) . . . . ?
C41B Si2B O6B C40 52.7(4) . . . . ?
C43B Si2B O6B C40 167.9(3) . . . . ?
O6B Si2B C43B C46B 73.0(3) . . . . ?
C42B Si2B C43B C46B -47.9(5) . . . . ?
C41B Si2B C43B C46B -172.7(2) . . . . ?
O6B Si2B C43B C44B -48.1(3) . . . . ?
C42B Si2B C43B C44B -169.0(5) . . . . ?
C41B Si2B C43B C44B 66.1(3) . . . . ?
O6B Si2B C43B C45B -168.4(3) . . . . ?
C42B Si2B C43B C45B 70.6(5) . . . . ?
C41B Si2B C43B C45B -54.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044