# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2010



data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Tang, Daihua'
_publ_contact_author_email       dhtang@mail.ipc.ac.cn

_publ_section_title              
;
The formation of thymidine-based
T-tetramers with remarkable structural and metal ion size effects
;
loop_
_publ_author_name
'Daihua Tang'
'Qun Luo'
'Dayong Wu'
'Shixiong Liu'
'Yong Huang'
;
Xinhou Liu
;
'Fuyi Wang'
'Ruiyao Wang'
'Gang Wu'

# Attachment '- T2.cif'

data_aw84
#TrackingRef 'C0OB00520G-ccdc-622349-cif.txt'

_database_code_depnum_ccdc_archive 'CCDC 622349'
#TrackingRef '- T2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            DHT-T2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H30 N2 O6 Si'
_chemical_formula_weight         398.53
_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           Orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   10.9379(17)
_cell_length_b                   12.550(2)
_cell_length_c                   31.289(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4295.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13702
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3969
_reflns_number_gt                3647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_number_reflns         3969
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.75831(4) 0.84445(3) 0.678071(13) 0.02888(11) Uani 1 1 d . . .
O1 O 0.71235(9) 0.86257(8) 0.62836(3) 0.0318(2) Uani 1 1 d . . .
O2 O 0.62095(9) 0.92684(8) 0.54565(3) 0.0270(2) Uani 1 1 d . . .
O3 O 0.32077(10) 1.09674(9) 0.53251(4) 0.0398(3) Uani 1 1 d . . .
O4 O 0.11044(10) 0.85404(10) 0.61067(4) 0.0443(3) Uani 1 1 d . . .
O5 O 0.79992(9) 1.12966(8) 0.54872(3) 0.0279(2) Uani 1 1 d . . .
O6 O 0.98308(11) 1.06002(12) 0.56033(5) 0.0574(4) Uani 1 1 d . . .
N1 N 0.43060(11) 0.97659(10) 0.57186(4) 0.0264(3) Uani 1 1 d . . .
N2 N 0.21955(11) 0.97273(10) 0.57167(4) 0.0322(3) Uani 1 1 d . . .
H2A H 0.1501 0.9974 0.5615 0.039 Uiso 1 1 calc R . .
C1 C 0.8968(2) 0.65958(17) 0.66372(7) 0.0567(5) Uani 1 1 d . . .
H1A H 0.9106 0.5841 0.6701 0.085 Uiso 1 1 calc R . .
H1B H 0.9691 0.7008 0.6720 0.085 Uiso 1 1 calc R . .
H1C H 0.8821 0.6684 0.6330 0.085 Uiso 1 1 calc R . .
C2 C 0.8089(3) 0.6818(2) 0.73652(6) 0.0799(8) Uani 1 1 d . . .
H2B H 0.8266 0.6064 0.7418 0.120 Uiso 1 1 calc R . .
H2C H 0.7361 0.7028 0.7527 0.120 Uiso 1 1 calc R . .
H2D H 0.8787 0.7252 0.7456 0.120 Uiso 1 1 calc R . .
C3 C 0.6736(2) 0.63299(16) 0.67464(8) 0.0652(6) Uani 1 1 d . . .
H3A H 0.6910 0.5570 0.6786 0.098 Uiso 1 1 calc R . .
H3B H 0.6561 0.6469 0.6444 0.098 Uiso 1 1 calc R . .
H3C H 0.6027 0.6531 0.6920 0.098 Uiso 1 1 calc R . .
C4 C 0.78583(17) 0.69923(14) 0.68868(5) 0.0408(4) Uani 1 1 d . . .
C5 C 0.89634(18) 0.92568(19) 0.68875(7) 0.0535(5) Uani 1 1 d . . .
H5A H 0.8772 1.0012 0.6844 0.080 Uiso 1 1 calc R . .
H5B H 0.9619 0.9044 0.6692 0.080 Uiso 1 1 calc R . .
H5C H 0.9230 0.9144 0.7183 0.080 Uiso 1 1 calc R . .
C6 C 0.62732(18) 0.89398(16) 0.71021(6) 0.0448(4) Uani 1 1 d . . .
H6A H 0.6082 0.9673 0.7018 0.067 Uiso 1 1 calc R . .
H6B H 0.6488 0.8922 0.7406 0.067 Uiso 1 1 calc R . .
H6C H 0.5559 0.8485 0.7052 0.067 Uiso 1 1 calc R . .
C7 C 0.78196(14) 0.85305(12) 0.58985(5) 0.0295(3) Uani 1 1 d . . .
H7A H 0.7665 0.7828 0.5765 0.035 Uiso 1 1 calc R . .
H7B H 0.8703 0.8583 0.5964 0.035 Uiso 1 1 calc R . .
C8 C 0.74546(13) 0.94122(11) 0.55935(4) 0.0250(3) Uani 1 1 d . . .
H8A H 0.8001 0.9386 0.5338 0.030 Uiso 1 1 calc R . .
C9 C 0.75297(14) 1.05225(11) 0.57918(5) 0.0258(3) Uani 1 1 d . . .
H9A H 0.8034 1.0514 0.6058 0.031 Uiso 1 1 calc R . .
C10 C 0.62085(13) 1.08055(13) 0.58900(5) 0.0298(3) Uani 1 1 d . . .
H10A H 0.6065 1.1580 0.5856 0.036 Uiso 1 1 calc R . .
H10B H 0.5987 1.0593 0.6185 0.036 Uiso 1 1 calc R . .
C11 C 0.54815(13) 1.01712(12) 0.55625(5) 0.0265(3) Uani 1 1 d . . .
H11A H 0.5346 1.0615 0.5301 0.032 Uiso 1 1 calc R . .
C12 C 0.32387(14) 1.02071(12) 0.55658(5) 0.0292(3) Uani 1 1 d . . .
C13 C 0.21035(14) 0.89019(12) 0.60095(5) 0.0315(3) Uani 1 1 d . . .
C14 C 0.32676(14) 0.85343(12) 0.61789(5) 0.0297(3) Uani 1 1 d . . .
C15 C 0.42879(14) 0.89672(12) 0.60236(5) 0.0279(3) Uani 1 1 d . . .
H15A H 0.5049 0.8712 0.6128 0.033 Uiso 1 1 calc R . .
C16 C 0.32473(17) 0.77064(15) 0.65233(6) 0.0407(4) Uani 1 1 d . . .
H16A H 0.4037 0.7339 0.6532 0.061 Uiso 1 1 calc R . .
H16B H 0.2598 0.7190 0.6464 0.061 Uiso 1 1 calc R . .
H16D H 0.3094 0.8049 0.6800 0.061 Uiso 1 1 calc R . .
C17 C 0.92126(14) 1.12529(13) 0.54250(5) 0.0316(4) Uani 1 1 d . . .
C18 C 0.96742(16) 1.20553(14) 0.51149(6) 0.0391(4) Uani 1 1 d . . .
H18D H 1.0351 1.2453 0.5244 0.059 Uiso 1 1 calc R . .
H18A H 0.9014 1.2549 0.5040 0.059 Uiso 1 1 calc R . .
H18B H 0.9962 1.1693 0.4856 0.059 Uiso 1 1 calc 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
Si1 0.0259(2) 0.0329(2) 0.0279(2) -0.00098(17) 0.00110(17) 0.00320(18)
O1 0.0249(5) 0.0410(6) 0.0296(5) 0.0055(5) 0.0026(4) 0.0040(5)
O2 0.0217(5) 0.0267(5) 0.0324(6) -0.0028(4) -0.0013(4) 0.0007(4)
O3 0.0280(6) 0.0356(6) 0.0559(7) 0.0133(6) -0.0027(5) 0.0004(5)
O4 0.0228(6) 0.0423(7) 0.0678(8) 0.0092(6) 0.0069(6) -0.0049(6)
O5 0.0186(5) 0.0270(5) 0.0382(6) 0.0037(4) -0.0016(4) -0.0004(4)
O6 0.0223(6) 0.0668(9) 0.0832(10) 0.0360(8) 0.0043(6) 0.0079(6)
N1 0.0183(6) 0.0301(7) 0.0309(6) 0.0031(5) -0.0002(5) -0.0016(5)
N2 0.0181(6) 0.0333(7) 0.0452(8) 0.0050(6) -0.0021(6) 0.0004(5)
C1 0.0619(13) 0.0514(12) 0.0566(11) 0.0026(10) 0.0125(10) 0.0268(11)
C2 0.125(2) 0.0711(15) 0.0440(12) 0.0203(11) 0.0076(14) 0.0428(16)
C3 0.0677(14) 0.0363(11) 0.0917(17) -0.0021(11) 0.0099(13) -0.0052(10)
C4 0.0459(11) 0.0395(9) 0.0370(9) 0.0052(7) 0.0063(8) 0.0132(8)
C5 0.0436(11) 0.0668(13) 0.0500(11) -0.0076(10) -0.0045(9) -0.0139(10)
C6 0.0438(10) 0.0504(11) 0.0401(9) -0.0090(8) 0.0077(8) 0.0099(9)
C7 0.0257(7) 0.0316(8) 0.0310(7) -0.0003(6) 0.0036(6) 0.0047(7)
C8 0.0177(7) 0.0291(7) 0.0282(7) -0.0004(6) 0.0020(6) 0.0004(6)
C9 0.0197(7) 0.0270(7) 0.0307(7) 0.0010(6) 0.0012(6) 0.0002(6)
C10 0.0199(7) 0.0283(8) 0.0411(8) -0.0053(7) 0.0045(7) -0.0005(6)
C11 0.0204(7) 0.0271(8) 0.0320(8) 0.0018(6) 0.0023(6) 0.0001(6)
C12 0.0245(8) 0.0272(8) 0.0358(8) 0.0000(7) -0.0026(7) -0.0005(6)
C13 0.0252(8) 0.0285(8) 0.0407(8) -0.0019(7) 0.0028(6) -0.0007(6)
C14 0.0266(7) 0.0304(8) 0.0320(7) -0.0012(7) 0.0023(6) -0.0027(7)
C15 0.0243(8) 0.0310(8) 0.0284(7) 0.0024(6) -0.0029(6) 0.0001(6)
C16 0.0359(10) 0.0465(10) 0.0396(9) 0.0068(8) 0.0008(8) -0.0081(8)
C17 0.0194(7) 0.0335(9) 0.0420(9) 0.0014(7) -0.0013(6) -0.0006(7)
C18 0.0325(9) 0.0361(9) 0.0488(10) 0.0055(8) -0.0002(8) -0.0090(7)

_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 O1 1.6502(11) . ?
Si1 C5 1.852(2) . ?
Si1 C6 1.8576(19) . ?
Si1 C4 1.8768(18) . ?
O1 C7 1.4303(18) . ?
O2 C11 1.4240(18) . ?
O2 C8 1.4391(18) . ?
O3 C12 1.2162(19) . ?
O4 C13 1.2216(19) . ?
O5 C17 1.3426(19) . ?
O5 C9 1.4546(17) . ?
O6 C17 1.200(2) . ?
N1 C12 1.3777(19) . ?
N1 C15 1.3840(19) . ?
N1 C11 1.4666(18) . ?
N2 C12 1.374(2) . ?
N2 C13 1.387(2) . ?
N2 H2A 0.8800 . ?
C1 C4 1.527(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.534(3) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 C4 1.546(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.515(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.520(2) . ?
C9 H9A 1.0000 . ?
C10 C11 1.522(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 1.0000 . ?
C13 C14 1.454(2) . ?
C14 C15 1.333(2) . ?
C14 C16 1.497(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16D 0.9800 . ?
C17 C18 1.487(2) . ?
C18 H18D 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?

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
O1 Si1 C5 110.03(8) . . ?
O1 Si1 C6 103.25(7) . . ?
C5 Si1 C6 110.29(10) . . ?
O1 Si1 C4 110.44(7) . . ?
C5 Si1 C4 111.83(10) . . ?
C6 Si1 C4 110.67(9) . . ?
C7 O1 Si1 128.34(9) . . ?
C11 O2 C8 111.10(11) . . ?
C17 O5 C9 114.62(11) . . ?
C12 N1 C15 121.21(12) . . ?
C12 N1 C11 119.20(12) . . ?
C15 N1 C11 119.57(12) . . ?
C12 N2 C13 127.94(13) . . ?
C12 N2 H2A 116.0 . . ?
C13 N2 H2A 116.0 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C2 108.79(17) . . ?
C1 C4 C3 108.10(16) . . ?
C2 C4 C3 109.35(19) . . ?
C1 C4 Si1 110.71(13) . . ?
C2 C4 Si1 109.70(13) . . ?
C3 C4 Si1 110.16(13) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 109.24(11) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C7 110.21(12) . . ?
O2 C8 C9 106.64(11) . . ?
C7 C8 C9 113.35(12) . . ?
O2 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
O5 C9 C10 108.19(12) . . ?
O5 C9 C8 111.23(12) . . ?
C10 C9 C8 104.13(12) . . ?
O5 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C9 C10 C11 103.80(12) . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
O2 C11 N1 106.96(12) . . ?
O2 C11 C10 106.31(12) . . ?
N1 C11 C10 114.53(12) . . ?
O2 C11 H11A 109.6 . . ?
N1 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
O3 C12 N2 122.25(14) . . ?
O3 C12 N1 123.64(14) . . ?
N2 C12 N1 114.10(13) . . ?
O4 C13 N2 120.46(14) . . ?
O4 C13 C14 125.07(14) . . ?
N2 C13 C14 114.48(13) . . ?
C15 C14 C13 118.08(14) . . ?
C15 C14 C16 123.90(15) . . ?
C13 C14 C16 118.01(13) . . ?
C14 C15 N1 123.96(14) . . ?
C14 C15 H15A 118.0 . . ?
N1 C15 H15A 118.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16D 109.5 . . ?
H16A C16 H16D 109.5 . . ?
H16B C16 H16D 109.5 . . ?
O6 C17 O5 121.18(14) . . ?
O6 C17 C18 125.07(15) . . ?
O5 C17 C18 113.74(14) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18D C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18D C18 H18B 109.5 . . ?
H18A C18 H18B 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
C5 Si1 O1 C7 52.52(15) . . . . ?
C6 Si1 O1 C7 170.24(13) . . . . ?
C4 Si1 O1 C7 -71.41(14) . . . . ?
O1 Si1 C4 C1 68.70(15) . . . . ?
C5 Si1 C4 C1 -54.19(16) . . . . ?
C6 Si1 C4 C1 -177.59(13) . . . . ?
O1 Si1 C4 C2 -171.23(15) . . . . ?
C5 Si1 C4 C2 65.88(18) . . . . ?
C6 Si1 C4 C2 -57.52(18) . . . . ?
O1 Si1 C4 C3 -50.81(15) . . . . ?
C5 Si1 C4 C3 -173.70(14) . . . . ?
C6 Si1 C4 C3 62.90(15) . . . . ?
Si1 O1 C7 C8 -140.37(11) . . . . ?
C11 O2 C8 C7 121.51(12) . . . . ?
C11 O2 C8 C9 -1.91(14) . . . . ?
O1 C7 C8 O2 -66.30(14) . . . . ?
O1 C7 C8 C9 53.12(16) . . . . ?
C17 O5 C9 C10 169.44(12) . . . . ?
C17 O5 C9 C8 -76.77(15) . . . . ?
O2 C8 C9 O5 -97.65(13) . . . . ?
C7 C8 C9 O5 140.90(12) . . . . ?
O2 C8 C9 C10 18.65(15) . . . . ?
C7 C8 C9 C10 -102.80(14) . . . . ?
O5 C9 C10 C11 91.12(14) . . . . ?
C8 C9 C10 C11 -27.29(15) . . . . ?
C8 O2 C11 N1 -138.55(12) . . . . ?
C8 O2 C11 C10 -15.77(15) . . . . ?
C12 N1 C11 O2 -133.10(13) . . . . ?
C15 N1 C11 O2 48.45(17) . . . . ?
C12 N1 C11 C10 109.39(16) . . . . ?
C15 N1 C11 C10 -69.06(18) . . . . ?
C9 C10 C11 O2 26.82(15) . . . . ?
C9 C10 C11 N1 144.70(12) . . . . ?
C13 N2 C12 O3 -175.93(15) . . . . ?
C13 N2 C12 N1 2.7(2) . . . . ?
C15 N1 C12 O3 173.73(14) . . . . ?
C11 N1 C12 O3 -4.7(2) . . . . ?
C15 N1 C12 N2 -4.9(2) . . . . ?
C11 N1 C12 N2 176.67(13) . . . . ?
C12 N2 C13 O4 -178.45(16) . . . . ?
C12 N2 C13 C14 1.6(2) . . . . ?
O4 C13 C14 C15 176.23(16) . . . . ?
N2 C13 C14 C15 -3.8(2) . . . . ?
O4 C13 C14 C16 -4.9(3) . . . . ?
N2 C13 C14 C16 175.12(14) . . . . ?
C13 C14 C15 N1 1.8(2) . . . . ?
C16 C14 C15 N1 -177.04(15) . . . . ?
C12 N1 C15 C14 2.9(2) . . . . ?
C11 N1 C15 C14 -178.69(15) . . . . ?
C9 O5 C17 O6 1.8(2) . . . . ?
C9 O5 C17 C18 -179.61(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O6 0.88 1.99 2.8313(17) 159.8 1_455

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.034