# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Strohmann, Carsten'
'Colquhoun, Victoria'

_publ_contact_author_name        'Strohmann, Carsten'
_publ_contact_author_email       mail@carsten-strohmann.de

_publ_section_title              
;
Influence of Steric Factors and Donor Functions on
Lithium Silylamides in Non-coordinating Solvents
;

# Attachment '- comp_2a.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-06-29 at 13:37:42
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files (x86)\wingx\files\archive.reqdat
# CIF files read : vc240208

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_vc240208
_database_code_depnum_ccdc_archive 'CCDC 840418'
#TrackingRef '- comp_2a.cif'

_audit_creation_date             2011-06-29T13:37:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_chemical_formula_sum            'C24 H54 Li2 N4 Si2'
_chemical_formula_weight         468.77

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   11.152(2)
_cell_length_b                   11.188(2)
_cell_length_c                   14.506(3)
_cell_angle_alpha                81.42(3)
_cell_angle_beta                 71.31(3)
_cell_angle_gamma                63.19(3)
_cell_volume                     1530.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    26667
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      26.00

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_absorpt_coefficient_mu    0.132

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(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 APEXCCD'
_diffrn_measurement_method       \w
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_number            26314
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             6014
_reflns_number_gt                4350
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Ortep-3 (Farrugia, 1997) and Schakal 92
(Keller 1992)
;
_computing_publication_material  'wingx (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6014
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.061
_refine_ls_wR_factor_ref         0.152
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7139(3) 0.1278(3) 1.00263(19) 0.0540(8) Uani 1 1 d . . .
H1A H 0.6691 0.2256 0.9968 0.081 Uiso 1 1 calc R . .
H1B H 0.772 0.1021 1.047 0.081 Uiso 1 1 calc R . .
H1C H 0.6416 0.0948 1.0283 0.081 Uiso 1 1 calc R . .
C2 C 0.9268(3) -0.1320(3) 0.9054(2) 0.0587(8) Uani 1 1 d . . .
H2A H 0.8628 -0.163 0.9544 0.088 Uiso 1 1 calc R . .
H2B H 1.0038 -0.1443 0.9301 0.088 Uiso 1 1 calc R . .
H2C H 0.9649 -0.1837 0.8456 0.088 Uiso 1 1 calc R . .
C3 C 0.6875(3) 0.0180(2) 0.76170(18) 0.0372(6) Uani 1 1 d . . .
C4 C 0.8012(3) -0.0989(3) 0.6937(2) 0.0523(8) Uani 1 1 d . . .
H4A H 0.8498 -0.0638 0.6355 0.078 Uiso 1 1 calc R . .
H4B H 0.7573 -0.1462 0.6746 0.078 Uiso 1 1 calc R . .
H4C H 0.8689 -0.1611 0.7278 0.078 Uiso 1 1 calc R . .
C5 C 0.6079(3) -0.0370(3) 0.8518(2) 0.0588(8) Uani 1 1 d . . .
H5A H 0.6734 -0.0987 0.8876 0.088 Uiso 1 1 calc R . .
H5B H 0.5661 -0.0848 0.8308 0.088 Uiso 1 1 calc R . .
H5C H 0.5338 0.0374 0.8941 0.088 Uiso 1 1 calc R . .
C6 C 0.5804(3) 0.1078(3) 0.7060(2) 0.0486(7) Uani 1 1 d . . .
H6A H 0.501(3) 0.175(3) 0.7474(19) 0.042(7) Uiso 1 1 d . . .
H6B H 0.547(3) 0.060(3) 0.679(2) 0.061(9) Uiso 1 1 d . . .
H6C H 0.622(3) 0.154(3) 0.645(2) 0.057(8) Uiso 1 1 d . . .
C7 C 0.9589(3) 0.1292(3) 0.84515(18) 0.0394(6) Uani 1 1 d . . .
H7A H 0.9061 0.2254 0.8621 0.047 Uiso 1 1 calc R . .
H7B H 1.0228 0.0866 0.8866 0.047 Uiso 1 1 calc R . .
C8 C 1.1389(3) -0.0243(2) 0.71545(19) 0.0400(6) Uani 1 1 d . . .
H8A H 1.0809 -0.0735 0.7252 0.048 Uiso 1 1 calc R . .
H8B H 1.2002 -0.0647 0.7588 0.048 Uiso 1 1 calc R . .
C9 C 1.2294(3) -0.0388(3) 0.6101(2) 0.0491(7) Uani 1 1 d . . .
H9A H 1.292 -0.1347 0.5956 0.059 Uiso 1 1 calc R . .
H9B H 1.1684 -0.0055 0.5664 0.059 Uiso 1 1 calc R . .
C10 C 1.3175(3) 0.0388(3) 0.5902(2) 0.0578(8) Uani 1 1 d . . .
H10A H 1.3665 0.0365 0.5198 0.069 Uiso 1 1 calc R . .
H10B H 1.3891 -0.0032 0.6259 0.069 Uiso 1 1 calc R . .
C11 C 1.2232(3) 0.1835(3) 0.6229(2) 0.0565(8) Uani 1 1 d . . .
H11A H 1.282 0.2309 0.6166 0.068 Uiso 1 1 calc R . .
H11B H 1.1618 0.229 0.58 0.068 Uiso 1 1 calc R . .
C12 C 1.1331(3) 0.1912(3) 0.7278(2) 0.0452(7) Uani 1 1 d . . .
H12A H 1.1944 0.1526 0.7713 0.054 Uiso 1 1 calc R . .
H12B H 1.0713 0.2862 0.7458 0.054 Uiso 1 1 calc R . .
C13 C 0.7934(3) 0.5454(3) 0.7744(2) 0.0469(7) Uani 1 1 d . . .
H13A H 0.8333 0.4705 0.8166 0.07 Uiso 1 1 calc R . .
H13B H 0.7435 0.629 0.8112 0.07 Uiso 1 1 calc R . .
H13C H 0.869 0.551 0.7188 0.07 Uiso 1 1 calc R . .
C14 C 0.5722(3) 0.6860(3) 0.6732(2) 0.0575(8) Uani 1 1 d . . .
H14A H 0.6412 0.7123 0.6254 0.086 Uiso 1 1 calc R . .
H14B H 0.5159 0.7535 0.7245 0.086 Uiso 1 1 calc R . .
H14C H 0.5107 0.679 0.6409 0.086 Uiso 1 1 calc R . .
C15 C 0.7833(3) 0.3656(3) 0.55709(17) 0.0362(6) Uani 1 1 d . . .
C16 C 0.6613(3) 0.4147(3) 0.5129(2) 0.0583(8) Uani 1 1 d . . .
H16A H 0.6065 0.3631 0.5406 0.087 Uiso 1 1 calc R . .
H16B H 0.6982 0.4026 0.4422 0.087 Uiso 1 1 calc R . .
H16C H 0.6012 0.5098 0.5277 0.087 Uiso 1 1 calc R . .
C17 C 0.8710(3) 0.4446(3) 0.5117(2) 0.0592(9) Uani 1 1 d . . .
H17A H 0.8115 0.5403 0.5241 0.089 Uiso 1 1 calc R . .
H17B H 0.9091 0.4292 0.4413 0.089 Uiso 1 1 calc R . .
H17C H 0.9483 0.4145 0.5407 0.089 Uiso 1 1 calc R . .
C18 C 0.8792(3) 0.2188(3) 0.5264(2) 0.0444(7) Uani 1 1 d . . .
H18A H 0.966(3) 0.186(2) 0.5445(18) 0.044(8) Uiso 1 1 d . . .
H18B H 0.906(3) 0.207(3) 0.457(2) 0.048(8) Uiso 1 1 d . . .
H18C H 0.827(3) 0.158(2) 0.5585(18) 0.042(7) Uiso 1 1 d . . .
C19 C 0.5376(3) 0.4984(2) 0.84801(18) 0.0377(6) Uani 1 1 d . . .
H19A H 0.5926 0.439 0.8919 0.045 Uiso 1 1 calc R . .
H19B H 0.48 0.5873 0.8792 0.045 Uiso 1 1 calc R . .
C20 C 0.3588(3) 0.4246(3) 0.94021(18) 0.0420(6) Uani 1 1 d . . .
H20A H 0.307 0.5111 0.9751 0.05 Uiso 1 1 calc R . .
H20B H 0.4242 0.3608 0.9763 0.05 Uiso 1 1 calc R . .
C21 C 0.2559(3) 0.3721(3) 0.9391(2) 0.0479(7) Uani 1 1 d . . .
H21A H 0.2019 0.3635 1.0068 0.058 Uiso 1 1 calc R . .
H21B H 0.3079 0.282 0.9094 0.058 Uiso 1 1 calc R . .
C22 C 0.1555(3) 0.4646(3) 0.8822(2) 0.0518(8) Uani 1 1 d . . .
H22A H 0.0935 0.5506 0.9169 0.062 Uiso 1 1 calc R . .
H22B H 0.096 0.4234 0.8765 0.062 Uiso 1 1 calc R . .
C23 C 0.2380(3) 0.4896(3) 0.7810(2) 0.0522(8) Uani 1 1 d . . .
H23A H 0.1723 0.5576 0.7467 0.063 Uiso 1 1 calc R . .
H23B H 0.2888 0.4058 0.743 0.063 Uiso 1 1 calc R . .
C24 C 0.3428(3) 0.5385(3) 0.78721(19) 0.0438(7) Uani 1 1 d . . .
H24A H 0.3973 0.5506 0.7206 0.053 Uiso 1 1 calc R . .
H24B H 0.291 0.6267 0.8198 0.053 Uiso 1 1 calc R . .
Li1 Li 0.8643(4) 0.1914(4) 0.6998(3) 0.0330(9) Uani 1 1 d . . .
Li2 Li 0.6152(4) 0.2861(4) 0.7596(3) 0.0340(9) Uani 1 1 d . . .
N1 N 0.7491(2) 0.09701(18) 0.78794(13) 0.0303(5) Uani 1 1 d . . .
N2 N 1.0462(2) 0.11799(19) 0.74188(14) 0.0333(5) Uani 1 1 d . . .
N3 N 0.73150(19) 0.37475(19) 0.66498(13) 0.0295(4) Uani 1 1 d . . .
N4 N 0.4403(2) 0.44409(19) 0.84136(14) 0.0325(5) Uani 1 1 d . . .
Si1 Si 0.82780(7) 0.05236(7) 0.87849(5) 0.0361(2) Uani 1 1 d . . .
Si2 Si 0.66669(7) 0.51753(7) 0.72876(5) 0.0343(2) Uani 1 1 d . . .

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
C1 0.0512(18) 0.063(2) 0.0336(15) 0.0014(13) -0.0064(13) -0.0166(16)
C2 0.059(2) 0.0431(17) 0.065(2) 0.0161(15) -0.0173(16) -0.0195(16)
C3 0.0362(14) 0.0329(14) 0.0423(14) -0.0101(11) 0.0011(11) -0.0201(12)
C4 0.0531(18) 0.0441(17) 0.0587(19) -0.0198(14) -0.0001(14) -0.0249(15)
C5 0.064(2) 0.060(2) 0.061(2) -0.0038(15) 0.0011(16) -0.0449(17)
C6 0.0412(17) 0.0557(19) 0.059(2) -0.0167(16) -0.0100(15) -0.0275(16)
C7 0.0410(15) 0.0394(15) 0.0372(14) 0.0005(11) -0.0140(12) -0.0152(13)
C8 0.0332(14) 0.0330(14) 0.0530(16) -0.0036(12) -0.0150(12) -0.0109(12)
C9 0.0303(14) 0.0523(18) 0.0575(18) -0.0144(14) -0.0085(13) -0.0102(13)
C10 0.0310(15) 0.078(2) 0.0582(19) -0.0008(16) -0.0064(14) -0.0226(16)
C11 0.0451(17) 0.067(2) 0.070(2) 0.0108(16) -0.0187(16) -0.0367(17)
C12 0.0411(15) 0.0419(16) 0.0614(18) -0.0026(13) -0.0184(14) -0.0222(13)
C13 0.0491(17) 0.0386(15) 0.0631(19) -0.0023(13) -0.0182(14) -0.0256(14)
C14 0.0565(19) 0.0329(16) 0.079(2) 0.0136(14) -0.0235(17) -0.0175(14)
C15 0.0303(13) 0.0506(16) 0.0290(13) 0.0082(11) -0.0100(10) -0.0201(12)
C16 0.0479(18) 0.084(2) 0.0415(17) 0.0077(15) -0.0230(14) -0.0227(17)
C17 0.0566(19) 0.075(2) 0.0494(18) 0.0156(16) -0.0068(15) -0.0417(18)
C18 0.0372(16) 0.0630(19) 0.0297(15) -0.0094(13) -0.0055(12) -0.0188(15)
C19 0.0380(14) 0.0327(14) 0.0437(15) -0.0074(11) -0.0127(12) -0.0134(12)
C20 0.0357(15) 0.0484(16) 0.0355(14) -0.0032(12) -0.0051(12) -0.0153(13)
C21 0.0403(16) 0.0526(17) 0.0449(16) -0.0035(13) -0.0018(13) -0.0209(14)
C22 0.0351(15) 0.062(2) 0.0555(18) -0.0095(15) -0.0065(13) -0.0205(15)
C23 0.0345(15) 0.070(2) 0.0518(18) -0.0002(15) -0.0159(13) -0.0202(15)
C24 0.0347(14) 0.0481(17) 0.0407(15) 0.0005(12) -0.0098(12) -0.0120(13)
Li1 0.031(2) 0.035(2) 0.032(2) -0.0016(17) -0.0078(17) -0.0145(19)
Li2 0.028(2) 0.035(2) 0.039(2) -0.0060(18) -0.0066(17) -0.0136(18)
N1 0.0315(11) 0.0259(10) 0.0340(11) -0.0015(8) -0.0053(9) -0.0150(9)
N2 0.0299(11) 0.0324(11) 0.0407(12) -0.0021(9) -0.0115(9) -0.0145(9)
N3 0.0294(11) 0.0320(11) 0.0291(10) 0.0021(8) -0.0100(8) -0.0146(9)
N4 0.0285(11) 0.0344(11) 0.0322(11) -0.0031(9) -0.0091(9) -0.0104(9)
Si1 0.0377(4) 0.0307(4) 0.0335(4) 0.0041(3) -0.0068(3) -0.0129(3)
Si2 0.0349(4) 0.0260(4) 0.0444(4) 0.0040(3) -0.0141(3) -0.0146(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.894(3) . ?
C2 Si1 1.899(3) . ?
C3 N1 1.489(3) . ?
C3 C5 1.544(3) . ?
C3 C4 1.542(3) . ?
C3 C6 1.544(4) . ?
C7 N2 1.490(3) . ?
C7 Si1 1.915(3) . ?
C8 N2 1.481(3) . ?
C8 C9 1.523(4) . ?
C9 C10 1.521(4) . ?
C10 C11 1.525(4) . ?
C11 C12 1.521(4) . ?
C12 N2 1.480(3) . ?
C13 Si2 1.895(3) . ?
C14 Si2 1.900(3) . ?
C15 N3 1.486(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.537(3) . ?
C15 C18 1.539(4) . ?
C19 N4 1.494(3) . ?
C19 Si2 1.919(3) . ?
C20 N4 1.476(3) . ?
C20 C21 1.512(3) . ?
C21 C22 1.517(4) . ?
C22 C23 1.524(4) . ?
C23 C24 1.527(4) . ?
C24 N4 1.476(3) . ?
Li1 N3 2.021(4) . ?
Li1 N1 2.042(4) . ?
Li1 N2 2.075(4) . ?
Li2 N3 2.040(4) . ?
Li2 N1 2.039(5) . ?
Li2 N4 2.090(5) . ?
N1 Si1 1.701(2) . ?
N3 Si2 1.703(2) . ?

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
N1 C3 C5 112.6(2) . . ?
N1 C3 C4 111.1(2) . . ?
C5 C3 C4 109.4(2) . . ?
N1 C3 C6 109.8(2) . . ?
C5 C3 C6 106.7(2) . . ?
C4 C3 C6 106.9(2) . . ?
N2 C7 Si1 117.09(17) . . ?
N2 C8 C9 111.6(2) . . ?
C10 C9 C8 111.5(2) . . ?
C9 C10 C11 109.7(2) . . ?
C12 C11 C10 111.5(2) . . ?
N2 C12 C11 111.5(2) . . ?
N3 C15 C16 110.9(2) . . ?
N3 C15 C17 112.7(2) . . ?
C16 C15 C17 109.2(2) . . ?
N3 C15 C18 109.9(2) . . ?
C16 C15 C18 107.4(2) . . ?
C17 C15 C18 106.5(2) . . ?
N4 C19 Si2 117.27(16) . . ?
N4 C20 C21 112.5(2) . . ?
C20 C21 C22 111.3(2) . . ?
C21 C22 C23 109.7(2) . . ?
C22 C23 C24 111.0(2) . . ?
N4 C24 C23 112.2(2) . . ?
N3 Li1 N1 108.66(19) . . ?
N3 Li1 N2 134.5(2) . . ?
N1 Li1 N2 105.34(19) . . ?
N3 Li2 N1 108.04(19) . . ?
N3 Li2 N4 104.66(19) . . ?
N1 Li2 N4 136.0(2) . . ?
C3 N1 Si1 123.51(16) . . ?
C3 N1 Li2 100.27(18) . . ?
Si1 N1 Li2 125.88(15) . . ?
C3 N1 Li1 129.57(18) . . ?
Si1 N1 Li1 97.75(15) . . ?
Li2 N1 Li1 71.35(17) . . ?
C12 N2 C8 109.25(19) . . ?
C12 N2 C7 109.72(19) . . ?
C8 N2 C7 110.44(19) . . ?
C12 N2 Li1 123.94(19) . . ?
C8 N2 Li1 112.71(19) . . ?
C7 N2 Li1 88.57(17) . . ?
C15 N3 Si2 124.47(16) . . ?
C15 N3 Li1 99.68(18) . . ?
Si2 N3 Li1 125.21(15) . . ?
C15 N3 Li2 128.30(18) . . ?
Si2 N3 Li2 98.29(15) . . ?
Li1 N3 Li2 71.76(17) . . ?
C20 N4 C24 109.13(19) . . ?
C20 N4 C19 109.52(18) . . ?
C24 N4 C19 110.09(19) . . ?
C20 N4 Li2 122.4(2) . . ?
C24 N4 Li2 115.27(19) . . ?
C19 N4 Li2 87.93(17) . . ?
N1 Si1 C1 116.78(12) . . ?
N1 Si1 C2 119.45(13) . . ?
C1 Si1 C2 103.92(14) . . ?
N1 Si1 C7 106.28(10) . . ?
C1 Si1 C7 101.57(13) . . ?
C2 Si1 C7 107.10(13) . . ?
N3 Si2 C13 117.13(11) . . ?
N3 Si2 C14 119.52(13) . . ?
C13 Si2 C14 103.20(13) . . ?
N3 Si2 C19 105.72(10) . . ?
C13 Si2 C19 102.05(12) . . ?
C14 Si2 C19 107.62(13) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

# Attachment '- comp_2b.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-06-29 at 15:22:22
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files (x86)\wingx\files\archive.reqdat
# CIF files read : vc060408

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_vc060408
_database_code_depnum_ccdc_archive 'CCDC 840419'
#TrackingRef '- comp_2b.cif'

_audit_creation_date             2011-06-29T15:22:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_hall  '-C 2yc'
_chemical_formula_sum            'C22 H50 Li2 N4 Si2'
_chemical_formula_weight         440.72

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   22.239(4)
_cell_length_b                   8.340(2)
_cell_length_c                   17.941(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.498(18)
_cell_angle_gamma                90
_cell_volume                     2806.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    13062
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.00

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_special_details           
;
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   'FACEIT in IPDS (Stoe & Cie, 1999)'

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_number            13062
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             2757
_reflns_number_gt                2257
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Expose in IPDS (Stoe & Cie, 1999)'
_computing_cell_refinement       'Cell in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'Integrate in IPDS (Stoe & Cie, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Ortep-3 (Farrugia, 1997) and Schakal 92 (Keller
1992)
;
_computing_publication_material  'wingx (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.1351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2757
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.162
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33552(10) 0.1109(3) 0.51980(14) 0.0341(5) Uani 1 1 d . . .
H1A H 0.3383 0.0455 0.5669 0.051 Uiso 1 1 calc R . .
H1B H 0.3309 0.0407 0.4732 0.051 Uiso 1 1 calc R . .
H1C H 0.2939 0.1817 0.495 0.051 Uiso 1 1 calc R . .
C2 C 0.41062(11) 0.3202(3) 0.46327(13) 0.0356(5) Uani 1 1 d . . .
H2A H 0.3657 0.3796 0.4291 0.053 Uiso 1 1 calc R . .
H2B H 0.4111 0.2323 0.4273 0.053 Uiso 1 1 calc R . .
H2C H 0.4507 0.3925 0.48 0.053 Uiso 1 1 calc R . .
C3 C 0.39100(10) 0.5200(2) 0.61094(12) 0.0295(4) Uani 1 1 d . . .
H3 H 0.3501 0.4965 0.5497 0.035 Uiso 1 1 calc R . .
C4 C 0.43161(13) 0.6642(2) 0.60593(17) 0.0432(5) Uani 1 1 d . . .
H4A H 0.4709 0.6928 0.6656 0.065 Uiso 1 1 calc R . .
H4B H 0.3991 0.7555 0.5794 0.065 Uiso 1 1 calc R . .
H4C H 0.4508 0.6363 0.5696 0.065 Uiso 1 1 calc R . .
C5 C 0.36048(12) 0.5647(3) 0.66673(17) 0.0430(5) Uani 1 1 d . . .
H5A H 0.3307 0.4767 0.6654 0.064 Uiso 1 1 calc R . .
H5B H 0.3315 0.662 0.6427 0.064 Uiso 1 1 calc R . .
H5C H 0.3996 0.5842 0.7278 0.064 Uiso 1 1 calc R . .
C6 C 0.49493(9) 0.0844(2) 0.62537(12) 0.0257(4) Uani 1 1 d . . .
H6A H 0.4876 0.0212 0.6665 0.031 Uiso 1 1 calc R . .
H6B H 0.4918 0.0092 0.5807 0.031 Uiso 1 1 calc R . .
C7 C 0.58964(10) 0.2006(2) 0.61404(13) 0.0305(4) Uani 1 1 d . . .
H7A H 0.5558 0.2822 0.5727 0.037 Uiso 1 1 calc R . .
H7B H 0.5866 0.1059 0.5789 0.037 Uiso 1 1 calc R . .
C8 C 0.66496(11) 0.2683(3) 0.66120(15) 0.0371(5) Uani 1 1 d . . .
H8A H 0.667 0.369 0.6917 0.044 Uiso 1 1 calc R . .
H8B H 0.6774 0.2937 0.6172 0.044 Uiso 1 1 calc R . .
C9 C 0.71912(11) 0.1486(3) 0.72873(15) 0.0426(5) Uani 1 1 d . . .
H9A H 0.7224 0.0541 0.6977 0.051 Uiso 1 1 calc R . .
H9B H 0.7668 0.1993 0.7631 0.051 Uiso 1 1 calc R . .
C10 C 0.69585(10) 0.0959(3) 0.79093(14) 0.0360(5) Uani 1 1 d . . .
H10A H 0.6986 0.1881 0.8274 0.043 Uiso 1 1 calc R . .
H10B H 0.7285 0.0115 0.8312 0.043 Uiso 1 1 calc R . .
C11 C 0.61965(9) 0.0311(2) 0.73879(12) 0.0297(4) Uani 1 1 d . . .
H11A H 0.6177 -0.0652 0.7053 0.036 Uiso 1 1 calc R . .
H11B H 0.6055 -0.0012 0.7804 0.036 Uiso 1 1 calc R . .
Li Li 0.45604(16) 0.3458(4) 0.7677(2) 0.0289(7) Uani 1 1 d . . .
N2 N 0.56853(7) 0.15316(17) 0.67626(10) 0.0233(4) Uani 1 1 d . . .
N1 N 0.43619(8) 0.37458(17) 0.64463(10) 0.0247(4) Uani 1 1 d . . .
Si Si 0.41913(2) 0.23560(6) 0.56645(3) 0.0238(2) Uani 1 1 d . . .

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
C1 0.0266(9) 0.0407(10) 0.0312(10) -0.0063(8) 0.0129(8) -0.0015(8)
C2 0.0361(10) 0.0425(11) 0.0238(10) 0.0034(8) 0.0132(8) 0.0053(8)
C3 0.0307(9) 0.0275(9) 0.0253(9) 0.0025(7) 0.0118(8) 0.0056(7)
C4 0.0562(14) 0.0327(10) 0.0477(13) 0.0104(9) 0.0326(11) 0.0045(9)
C5 0.0444(12) 0.0372(11) 0.0565(14) 0.0024(10) 0.0331(11) 0.0088(9)
C6 0.0240(9) 0.0261(8) 0.0255(9) -0.0037(7) 0.0123(7) -0.0024(6)
C7 0.0261(9) 0.0389(10) 0.0254(10) 0.0021(8) 0.0130(8) -0.0004(8)
C8 0.0270(10) 0.0491(12) 0.0344(12) 0.0018(9) 0.0160(9) -0.0045(8)
C9 0.0247(9) 0.0627(14) 0.0371(12) -0.0010(10) 0.0144(9) 0.0018(9)
C10 0.0236(9) 0.0489(11) 0.0287(10) 0.0026(9) 0.0096(8) 0.0071(8)
C11 0.0278(9) 0.0334(9) 0.0257(9) 0.0035(8) 0.0130(8) 0.0066(7)
Li 0.0275(15) 0.0308(15) 0.0274(15) 0.0050(12) 0.0141(13) 0.0034(12)
N2 0.0206(7) 0.0263(7) 0.0208(7) 0.0000(6) 0.0096(6) 0.0011(5)
N1 0.0269(8) 0.0244(7) 0.0218(7) 0.0011(6) 0.0123(6) 0.0024(6)
Si 0.0214(3) 0.0277(3) 0.0187(3) -0.00157(17) 0.0083(2) 0.00056(16)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si 1.889(2) . ?
C2 Si 1.893(2) . ?
C3 N1 1.481(2) . ?
C3 C5 1.527(3) . ?
C3 C4 1.536(3) . ?
C6 N2 1.495(2) . ?
C6 Si 1.9065(18) . ?
C6 Li 2.716(3) 2_656 ?
C7 N2 1.479(2) . ?
C7 C8 1.522(3) . ?
C8 C9 1.532(3) . ?
C9 C10 1.526(3) . ?
C10 C11 1.528(3) . ?
C11 N2 1.489(2) . ?
Li N1 2.021(4) . ?
Li N1 2.055(3) 2_656 ?
Li N2 2.117(3) 2_656 ?
Li Li 2.359(6) 2_656 ?
Li C6 2.716(3) 2_656 ?
Li Si 2.920(3) 2_656 ?
N2 Li 2.117(3) 2_656 ?
N1 Si 1.6981(15) . ?
N1 Li 2.055(4) 2_656 ?
Si Li 2.920(3) 2_656 ?

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
N1 C3 C5 112.07(16) . . ?
N1 C3 C4 111.95(16) . . ?
C5 C3 C4 109.24(17) . . ?
N2 C6 Si 115.88(11) . . ?
N2 C6 Li 50.83(10) . 2_656 ?
Si C6 Li 76.13(9) . 2_656 ?
N2 C7 C8 112.36(16) . . ?
C7 C8 C9 111.15(17) . . ?
C10 C9 C8 109.57(17) . . ?
C9 C10 C11 110.76(17) . . ?
N2 C11 C10 111.50(16) . . ?
N1 Li N1 107.61(15) . 2_656 ?
N1 Li N2 130.43(17) . 2_656 ?
N1 Li N2 102.58(14) 2_656 2_656 ?
N1 Li Li 55.33(14) . 2_656 ?
N1 Li Li 53.95(13) 2_656 2_656 ?
N2 Li Li 126.22(11) 2_656 2_656 ?
N1 Li C6 129.52(15) . 2_656 ?
N1 Li C6 72.11(10) 2_656 2_656 ?
N2 Li C6 33.21(7) 2_656 2_656 ?
Li Li C6 96.55(12) 2_656 2_656 ?
N1 Li Si 132.91(14) . 2_656 ?
N1 Li Si 34.70(7) 2_656 2_656 ?
N2 Li Si 67.91(9) 2_656 2_656 ?
Li Li Si 78.63(14) 2_656 2_656 ?
C6 Li Si 39.33(6) 2_656 2_656 ?
C7 N2 C11 109.15(14) . . ?
C7 N2 C6 109.21(14) . . ?
C11 N2 C6 109.88(13) . . ?
C7 N2 Li 115.03(14) . 2_656 ?
C11 N2 Li 116.66(14) . 2_656 ?
C6 N2 Li 95.97(13) . 2_656 ?
C3 N1 Si 114.86(12) . . ?
C3 N1 Li 104.19(14) . . ?
Si N1 Li 129.98(12) . . ?
C3 N1 Li 131.64(15) . 2_656 ?
Si N1 Li 101.74(11) . 2_656 ?
Li N1 Li 70.72(15) . 2_656 ?
N1 Si C1 118.15(9) . . ?
N1 Si C2 114.45(9) . . ?
C1 Si C2 102.39(10) . . ?
N1 Si C6 104.77(8) . . ?
C1 Si C6 104.36(9) . . ?
C2 Si C6 112.52(9) . . ?
N1 Si Li 43.56(8) . 2_656 ?
C1 Si Li 142.70(10) . 2_656 ?
C2 Si Li 114.82(9) . 2_656 ?
C6 Si Li 64.53(8) . 2_656 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

# Attachment '- comp_4.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-06-29 at 12:47:43
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files (x86)\wingx\files\archive.reqdat
# CIF files read : 1521

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_1521
_database_code_depnum_ccdc_archive 'CCDC 840420'
#TrackingRef '- comp_4.cif'

_audit_creation_date             2011-06-29T12:47:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_hall  'P 2yb'
_chemical_formula_sum            'C28 H63 Li2 N5 O Si2'
_chemical_formula_weight         555.89
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   8.3553(4)
_cell_length_b                   17.7254(6)
_cell_length_c                   11.8129(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.415(4)
_cell_angle_gamma                90
_cell_volume                     1725.94(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10408
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.00

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_special_details           
;

;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd. Empirical absorption correction using
spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur S Oxford Diffraction'
_diffrn_measurement_method       Omega-scan
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_number            10408
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             6373
_reflns_number_gt                5335
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;

_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)'
;

_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Ortep-3 (Farrugia, 1997) and Schakal 92
(Keller 1992)
;
_computing_publication_material  'wingx (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6373
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.035

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3805(3) 0.35557(12) 0.40070(17) 0.0335(5) Uani 1 1 d . . .
H1A H 0.4337 0.3108 0.4383 0.05 Uiso 1 1 calc R . .
H1B H 0.4625 0.3893 0.3778 0.05 Uiso 1 1 calc R . .
H1C H 0.3041 0.3402 0.3326 0.05 Uiso 1 1 calc R . .
C2 C 0.1956(3) 0.49532(11) 0.42117(18) 0.0337(5) Uani 1 1 d . . .
H2A H 0.1332 0.4816 0.3464 0.051 Uiso 1 1 calc R . .
H2B H 0.2897 0.5257 0.4098 0.051 Uiso 1 1 calc R . .
H2C H 0.1269 0.5246 0.4648 0.051 Uiso 1 1 calc R . .
C3 C -0.0330(2) 0.34085(11) 0.50142(17) 0.0245(4) Uani 1 1 d . . .
C4 C -0.1491(2) 0.40783(12) 0.50223(18) 0.0357(5) Uani 1 1 d . . .
H4A H -0.1629 0.4188 0.5814 0.053 Uiso 1 1 calc R . .
H4B H -0.2545 0.3953 0.4567 0.053 Uiso 1 1 calc R . .
H4C H -0.104 0.4522 0.4692 0.053 Uiso 1 1 calc R . .
C5 C -0.1044(3) 0.27483(12) 0.55826(19) 0.0375(6) Uani 1 1 d . . .
H5A H -0.0369 0.23 0.5543 0.056 Uiso 1 1 calc R . .
H5B H -0.2147 0.2648 0.5184 0.056 Uiso 1 1 calc R . .
H5C H -0.1077 0.2871 0.6387 0.056 Uiso 1 1 calc R . .
C6 C -0.0331(3) 0.31863(12) 0.37527(17) 0.0350(5) Uani 1 1 d . . .
H6A H 0.0028 0.3617 0.3337 0.053 Uiso 1 1 calc R . .
H6B H -0.143 0.304 0.3398 0.053 Uiso 1 1 calc R . .
H6C H 0.041 0.2761 0.3721 0.053 Uiso 1 1 calc R . .
C7 C 0.4354(2) 0.43526(10) 0.62388(16) 0.0236(4) Uani 1 1 d . . .
H7A H 0.507 0.3912 0.6446 0.028 Uiso 1 1 calc R . .
H7B H 0.5012 0.475 0.5947 0.028 Uiso 1 1 calc R . .
C8 C 0.4817(2) 0.43343(11) 0.83132(17) 0.0277(5) Uani 1 1 d . . .
H8A H 0.5955 0.4463 0.83 0.042 Uiso 1 1 calc R . .
H8B H 0.4698 0.3785 0.8329 0.042 Uiso 1 1 calc R . .
H8C H 0.4478 0.4553 0.8998 0.042 Uiso 1 1 calc R . .
C9 C 0.3648(2) 0.54685(10) 0.72952(17) 0.0218(4) Uani 1 1 d . . .
H9 H 0.3181 0.5624 0.6496 0.026 Uiso 1 1 calc R . .
C10 C 0.5261(3) 0.58798(11) 0.7613(2) 0.0356(5) Uani 1 1 d . . .
H10A H 0.5804 0.5701 0.8374 0.043 Uiso 1 1 calc R . .
H10B H 0.5969 0.5753 0.7045 0.043 Uiso 1 1 calc R . .
C11 C 0.5060(3) 0.67349(12) 0.7652(2) 0.0530(7) Uani 1 1 d . . .
H11A H 0.6133 0.6975 0.7886 0.064 Uiso 1 1 calc R . .
H11B H 0.4596 0.6924 0.6879 0.064 Uiso 1 1 calc R . .
C12 C 0.3959(3) 0.69376(12) 0.8490(3) 0.0533(7) Uani 1 1 d . . .
H12A H 0.3825 0.7492 0.8508 0.064 Uiso 1 1 calc R . .
H12B H 0.445 0.6769 0.9269 0.064 Uiso 1 1 calc R . .
C13 C 0.2311(3) 0.65652(11) 0.8149(2) 0.0389(6) Uani 1 1 d . . .
H13A H 0.1788 0.6767 0.7397 0.047 Uiso 1 1 calc R . .
H13B H 0.1612 0.6694 0.8722 0.047 Uiso 1 1 calc R . .
C14 C 0.2438(2) 0.57048(10) 0.80659(18) 0.0251(5) Uani 1 1 d . . .
H14 H 0.2877 0.5519 0.8855 0.03 Uiso 1 1 calc R . .
C15 C -0.0215(2) 0.57247(11) 0.67997(19) 0.0345(5) Uani 1 1 d . . .
H15A H -0.1177 0.5417 0.6533 0.052 Uiso 1 1 calc R . .
H15B H 0.0366 0.5822 0.6158 0.052 Uiso 1 1 calc R . .
H15C H -0.0547 0.6205 0.7101 0.052 Uiso 1 1 calc R . .
C16 C 0.0005(3) 0.52097(12) 0.8680(2) 0.0409(6) Uani 1 1 d . . .
H16A H -0.0278 0.5701 0.8973 0.061 Uiso 1 1 calc R . .
H16B H 0.0708 0.4935 0.9288 0.061 Uiso 1 1 calc R . .
H16C H -0.0987 0.4918 0.8433 0.061 Uiso 1 1 calc R . .
C17 C 0.2137(3) 0.33925(12) 1.06938(18) 0.0440(6) Uani 1 1 d . . .
H17A H 0.3294 0.3342 1.0655 0.066 Uiso 1 1 calc R . .
H17B H 0.1876 0.3094 1.1338 0.066 Uiso 1 1 calc R . .
H17C H 0.1881 0.3924 1.0806 0.066 Uiso 1 1 calc R . .
C18 C -0.1254(3) 0.31884(12) 0.9492(2) 0.0447(6) Uani 1 1 d . . .
H18A H -0.1437 0.3722 0.965 0.067 Uiso 1 1 calc R . .
H18B H -0.1503 0.288 1.0129 0.067 Uiso 1 1 calc R . .
H18C H -0.196 0.3039 0.8782 0.067 Uiso 1 1 calc R . .
C19 C 0.1446(2) 0.20108(9) 0.92699(16) 0.0199(4) Uani 1 1 d . . .
H19A H 0.2633 0.1949 0.9495 0.024 Uiso 1 1 calc R . .
H19B H 0.0913 0.1731 0.9831 0.024 Uiso 1 1 calc R . .
C20 C -0.0780(2) 0.15002(11) 0.79486(18) 0.0293(5) Uani 1 1 d . . .
H20A H -0.0991 0.1147 0.8546 0.044 Uiso 1 1 calc R . .
H20B H -0.1101 0.1268 0.7193 0.044 Uiso 1 1 calc R . .
H20C H -0.1406 0.1963 0.7995 0.044 Uiso 1 1 calc R . .
C21 C 0.1903(2) 0.10182(9) 0.78678(16) 0.0209(4) Uani 1 1 d . . .
H21 H 0.1322 0.0788 0.7143 0.025 Uiso 1 1 calc R . .
C22 C 0.2071(3) 0.03979(10) 0.87895(18) 0.0284(5) Uani 1 1 d . . .
H22A H 0.2585 0.0614 0.9533 0.034 Uiso 1 1 calc R . .
H22B H 0.0977 0.0216 0.8877 0.034 Uiso 1 1 calc R . .
C23 C 0.3079(3) -0.02660(10) 0.84925(19) 0.0337(5) Uani 1 1 d . . .
H23A H 0.3194 -0.0641 0.9122 0.04 Uiso 1 1 calc R . .
H23B H 0.2521 -0.0513 0.7785 0.04 Uiso 1 1 calc R . .
C24 C 0.4740(3) -0.00006(11) 0.83123(18) 0.0358(5) Uani 1 1 d . . .
H24A H 0.5379 -0.0434 0.8103 0.043 Uiso 1 1 calc R . .
H24B H 0.5325 0.0221 0.9032 0.043 Uiso 1 1 calc R . .
C25 C 0.4564(3) 0.05845(10) 0.73637(18) 0.0302(5) Uani 1 1 d . . .
H25A H 0.4032 0.035 0.6638 0.036 Uiso 1 1 calc R . .
H25B H 0.5655 0.0757 0.7253 0.036 Uiso 1 1 calc R . .
C26 C 0.3571(2) 0.12637(10) 0.76319(16) 0.0199(4) Uani 1 1 d . . .
H26 H 0.4155 0.1486 0.8362 0.024 Uiso 1 1 calc R . .
C27 C 0.2847(3) 0.16051(11) 0.56016(17) 0.0323(5) Uani 1 1 d . . .
H27A H 0.2602 0.2038 0.5086 0.048 Uiso 1 1 calc R . .
H27B H 0.186 0.1306 0.5602 0.048 Uiso 1 1 calc R . .
H27C H 0.3678 0.1291 0.5337 0.048 Uiso 1 1 calc R . .
C28 C 0.4993(2) 0.22430(11) 0.67727(19) 0.0344(5) Uani 1 1 d . . .
H28A H 0.5778 0.1881 0.6557 0.052 Uiso 1 1 calc R . .
H28B H 0.5387 0.2435 0.7546 0.052 Uiso 1 1 calc R . .
H28C H 0.4864 0.2663 0.6226 0.052 Uiso 1 1 calc R . .
Li1 Li 0.1471(4) 0.41789(16) 0.7203(3) 0.0216(7) Uani 1 1 d . . .
Li2 Li 0.1688(4) 0.27646(17) 0.6994(3) 0.0256(8) Uani 1 1 d . . .
N1 N 0.12932(18) 0.35891(8) 0.56439(13) 0.0206(4) Uani 1 1 d . . .
N2 N 0.38087(18) 0.46359(8) 0.72914(13) 0.0197(4) Uani 1 1 d . . .
N3 N 0.08540(18) 0.53211(8) 0.77087(13) 0.0233(4) Uani 1 1 d . . .
N4 N 0.09397(17) 0.16805(8) 0.81155(12) 0.0191(3) Uani 1 1 d . . .
N5 N 0.34390(18) 0.18713(8) 0.67554(13) 0.0211(4) Uani 1 1 d . . .
O O 0.13546(15) 0.34142(6) 0.82056(11) 0.0253(3) Uani 1 1 d . . .
Si1 Si 0.26731(6) 0.40636(3) 0.50351(4) 0.02131(13) Uani 1 1 d . . .
Si2 Si 0.09173(7) 0.30452(3) 0.93301(4) 0.02121(12) Uani 1 1 d . . .

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
C1 0.0353(13) 0.0487(13) 0.0176(11) -0.0002(10) 0.0079(10) -0.0002(11)
C2 0.0336(13) 0.0373(11) 0.0320(13) 0.0160(10) 0.0104(10) 0.0038(10)
C3 0.0202(11) 0.0289(10) 0.0226(11) 0.0007(9) -0.0018(9) -0.0009(9)
C4 0.0195(10) 0.0401(11) 0.0449(14) -0.0052(11) -0.0022(9) 0.0021(10)
C5 0.0269(12) 0.0446(13) 0.0374(14) 0.0029(10) -0.0056(10) -0.0095(10)
C6 0.0340(12) 0.0409(13) 0.0262(12) -0.0037(10) -0.0070(10) -0.0026(10)
C7 0.0190(10) 0.0252(10) 0.0280(11) 0.0019(8) 0.0078(9) -0.0009(9)
C8 0.0273(11) 0.0283(10) 0.0255(12) 0.0017(9) -0.0014(9) 0.0059(9)
C9 0.0201(10) 0.0200(9) 0.0242(11) 0.0014(8) 0.0006(9) -0.0007(8)
C10 0.0293(12) 0.0318(11) 0.0457(14) -0.0020(11) 0.0057(11) -0.0072(10)
C11 0.0412(15) 0.0326(13) 0.085(2) -0.0028(13) 0.0094(14) -0.0167(12)
C12 0.0479(15) 0.0263(11) 0.084(2) -0.0194(12) 0.0067(15) -0.0065(12)
C13 0.0369(13) 0.0235(11) 0.0561(16) -0.0093(11) 0.0070(12) -0.0001(10)
C14 0.0241(11) 0.0236(10) 0.0270(12) -0.0033(9) 0.0021(9) 0.0017(9)
C15 0.0246(12) 0.0318(12) 0.0451(14) -0.0034(10) 0.0002(10) 0.0051(10)
C16 0.0512(16) 0.0271(11) 0.0509(15) -0.0046(10) 0.0279(13) 0.0036(11)
C17 0.0717(17) 0.0300(11) 0.0268(13) -0.0057(10) -0.0024(12) 0.0077(12)
C18 0.0455(14) 0.0292(12) 0.0660(17) 0.0057(11) 0.0287(13) 0.0089(10)
C19 0.0220(10) 0.0198(9) 0.0188(10) 0.0026(8) 0.0057(8) 0.0015(8)
C20 0.0249(11) 0.0281(10) 0.0355(13) -0.0026(9) 0.0065(10) -0.0017(9)
C21 0.0259(11) 0.0169(9) 0.0205(11) -0.0023(8) 0.0053(9) -0.0004(8)
C22 0.0352(13) 0.0230(10) 0.0296(12) 0.0016(9) 0.0133(10) 0.0011(9)
C23 0.0529(15) 0.0194(10) 0.0301(13) 0.0030(9) 0.0108(11) 0.0058(10)
C24 0.0460(15) 0.0299(11) 0.0316(13) 0.0025(10) 0.0070(11) 0.0194(11)
C25 0.0356(13) 0.0293(11) 0.0273(12) 0.0015(9) 0.0097(10) 0.0080(10)
C26 0.0201(11) 0.0220(9) 0.0167(11) -0.0023(8) 0.0006(8) 0.0055(8)
C27 0.0423(13) 0.0337(11) 0.0213(12) 0.0026(9) 0.0063(10) 0.0076(10)
C28 0.0281(12) 0.0320(11) 0.0450(14) 0.0073(10) 0.0117(10) 0.0016(10)
Li1 0.0219(16) 0.0207(16) 0.0221(17) 0.0007(13) 0.0039(13) -0.0001(14)
Li2 0.0263(19) 0.0264(17) 0.0239(19) -0.0003(13) 0.0030(15) 0.0043(14)
N1 0.0204(8) 0.0239(8) 0.0170(9) 0.0018(7) 0.0017(7) -0.0004(7)
N2 0.0195(9) 0.0177(7) 0.0216(9) 0.0007(7) 0.0023(7) 0.0028(7)
N3 0.0207(9) 0.0213(8) 0.0298(10) 0.0008(7) 0.0096(8) 0.0007(7)
N4 0.0168(8) 0.0203(8) 0.0205(9) -0.0049(7) 0.0038(7) 0.0027(7)
N5 0.0192(9) 0.0243(8) 0.0209(9) 0.0004(7) 0.0064(7) -0.0002(7)
O 0.0365(8) 0.0178(6) 0.0234(8) -0.0010(6) 0.0104(6) 0.0009(6)
Si1 0.0203(3) 0.0268(3) 0.0172(3) 0.0039(2) 0.0043(2) 0.0008(2)
Si2 0.0283(3) 0.0182(2) 0.0183(3) 0.0001(2) 0.0075(2) 0.0017(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.886(2) . ?
C2 Si1 1.8975(19) . ?
C3 N1 1.471(2) . ?
C3 C5 1.519(3) . ?
C3 C4 1.534(3) . ?
C3 C6 1.541(3) . ?
C7 N2 1.480(2) . ?
C7 Si1 1.898(2) . ?
C8 N2 1.456(2) . ?
C9 N2 1.482(2) . ?
C9 C14 1.526(2) . ?
C9 C10 1.524(3) . ?
C10 C11 1.526(3) . ?
C11 C12 1.501(3) . ?
C12 C13 1.521(3) . ?
C13 C14 1.533(3) . ?
C14 N3 1.487(2) . ?
C15 N3 1.466(3) . ?
C16 N3 1.458(2) . ?
C17 Si2 1.864(2) . ?
C18 Si2 1.873(2) . ?
C19 N4 1.481(2) . ?
C19 Si2 1.8901(17) . ?
C20 N4 1.453(2) . ?
C21 N4 1.479(2) . ?
C21 C26 1.529(3) . ?
C21 C22 1.538(2) . ?
C22 C23 1.521(3) . ?
C23 C24 1.514(3) . ?
C24 C25 1.516(3) . ?
C25 C26 1.524(2) . ?
C26 N5 1.486(2) . ?
C27 N5 1.451(2) . ?
C28 N5 1.454(2) . ?
Li1 O 1.813(3) . ?
Li1 N2 2.101(3) . ?
Li1 N1 2.102(3) . ?
Li1 N3 2.196(3) . ?
Li2 O 1.893(3) . ?
Li2 N1 2.148(3) . ?
Li2 N5 2.205(3) . ?
Li2 N4 2.472(3) . ?
N1 Si1 1.6808(15) . ?
O Si2 1.5763(13) . ?

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
N1 C3 C5 109.90(15) . . ?
N1 C3 C4 111.10(15) . . ?
C5 C3 C4 107.38(16) . . ?
N1 C3 C6 113.52(16) . . ?
C5 C3 C6 107.00(16) . . ?
C4 C3 C6 107.67(16) . . ?
N2 C7 Si1 115.41(12) . . ?
N2 C9 C14 110.14(14) . . ?
N2 C9 C10 113.60(15) . . ?
C14 C9 C10 111.54(16) . . ?
C11 C10 C9 112.67(18) . . ?
C12 C11 C10 109.85(19) . . ?
C11 C12 C13 110.3(2) . . ?
C12 C13 C14 112.29(18) . . ?
N3 C14 C9 110.57(15) . . ?
N3 C14 C13 113.91(16) . . ?
C9 C14 C13 111.77(16) . . ?
N4 C19 Si2 112.63(12) . . ?
N4 C21 C26 110.60(14) . . ?
N4 C21 C22 114.65(14) . . ?
C26 C21 C22 110.63(16) . . ?
C23 C22 C21 112.32(16) . . ?
C24 C23 C22 110.31(16) . . ?
C23 C24 C25 109.64(18) . . ?
C24 C25 C26 112.14(16) . . ?
N5 C26 C25 114.12(15) . . ?
N5 C26 C21 111.55(15) . . ?
C25 C26 C21 110.89(15) . . ?
O Li1 N2 113.88(16) . . ?
O Li1 N1 101.35(14) . . ?
N2 Li1 N1 99.62(13) . . ?
O Li1 N3 118.14(16) . . ?
N2 Li1 N3 83.62(12) . . ?
N1 Li1 N3 135.28(16) . . ?
O Li2 N1 97.11(14) . . ?
O Li2 N5 135.73(18) . . ?
N1 Li2 N5 114.72(15) . . ?
O Li2 N4 89.20(13) . . ?
N1 Li2 N4 154.85(17) . . ?
N5 Li2 N4 75.02(10) . . ?
C3 N1 Si1 122.18(12) . . ?
C3 N1 Li1 118.59(14) . . ?
Si1 N1 Li1 99.84(11) . . ?
C3 N1 Li2 104.13(14) . . ?
Si1 N1 Li2 128.70(12) . . ?
Li1 N1 Li2 73.00(12) . . ?
C8 N2 C7 110.85(14) . . ?
C8 N2 C9 113.80(15) . . ?
C7 N2 C9 112.38(14) . . ?
C8 N2 Li1 107.87(14) . . ?
C7 N2 Li1 103.82(13) . . ?
C9 N2 Li1 107.47(13) . . ?
C16 N3 C15 109.03(16) . . ?
C16 N3 C14 111.35(16) . . ?
C15 N3 C14 113.08(15) . . ?
C16 N3 Li1 104.79(14) . . ?
C15 N3 Li1 113.14(14) . . ?
C14 N3 Li1 105.13(13) . . ?
C20 N4 C19 109.83(14) . . ?
C20 N4 C21 110.87(14) . . ?
C19 N4 C21 114.40(14) . . ?
C20 N4 Li2 115.42(13) . . ?
C19 N4 Li2 97.30(12) . . ?
C21 N4 Li2 108.51(12) . . ?
C28 N5 C27 109.10(15) . . ?
C28 N5 C26 110.76(15) . . ?
C27 N5 C26 113.21(15) . . ?
C28 N5 Li2 106.42(14) . . ?
C27 N5 Li2 102.83(15) . . ?
C26 N5 Li2 114.01(13) . . ?
Si2 O Li1 154.87(12) . . ?
Si2 O Li2 117.90(12) . . ?
Li1 O Li2 86.02(14) . . ?
N1 Si1 C1 119.21(9) . . ?
N1 Si1 C2 117.00(9) . . ?
C1 Si1 C2 102.48(9) . . ?
N1 Si1 C7 106.84(8) . . ?
C1 Si1 C7 102.93(9) . . ?
C2 Si1 C7 107.01(9) . . ?
O Si2 C17 114.96(9) . . ?
O Si2 C18 113.07(9) . . ?
C17 Si2 C18 105.59(11) . . ?
O Si2 C19 106.44(7) . . ?
C17 Si2 C19 104.76(9) . . ?
C18 Si2 C19 111.82(9) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

# Attachment '- comp_6.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-06-29 at 09:35:03
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files (x86)\wingx\files\archive.reqdat
# CIF files read : 0999

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_0999
_database_code_depnum_ccdc_archive 'CCDC 840421'
#TrackingRef '- comp_6.cif'

_audit_creation_date             2011-06-29T09:35:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
'lithium
5-(2-methoxyethyl)-7,7,9,9-tetramethyl-2-oxa-5,8-diaza-7-siladecan-8-ide
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_chemical_formula_sum            'C13 H31 Li N2 O2 Si'
_chemical_formula_weight         282.43

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   8.4867(10)
_cell_length_b                   9.1182(10)
_cell_length_c                   12.9775(12)
_cell_angle_alpha                87.737(8)
_cell_angle_beta                 77.741(9)
_cell_angle_gamma                64.186(11)
_cell_volume                     881.82(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5587
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.99

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd. Empirical absorption correction using
spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur S Oxford Diffraction'
_diffrn_measurement_method       Omega-scan
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_number            5587
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             3085
_reflns_number_gt                1716
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;

_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)'
;

_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Ortep-3 (Farrugia, 1997) and Schakal 92
(Keller 1992)
;
_computing_publication_material  'wingx (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3085
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.008
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4356(3) 1.2180(3) 0.38137(15) 0.0367(7) Uani 1 1 d . . .
H1A H 0.3941 1.3329 0.365 0.055 Uiso 1 1 calc R . .
H1B H 0.5616 1.1725 0.3863 0.055 Uiso 1 1 calc R . .
H1C H 0.3629 1.2095 0.4489 0.055 Uiso 1 1 calc R . .
C2 C 0.5709(3) 1.1228(3) 0.15330(15) 0.0354(7) Uani 1 1 d . . .
H2A H 0.5613 1.0743 0.0902 0.053 Uiso 1 1 calc R . .
H2B H 0.6943 1.0669 0.1633 0.053 Uiso 1 1 calc R . .
H2C H 0.539 1.2388 0.1444 0.053 Uiso 1 1 calc R . .
C3 C 0.0764(3) 1.2742(3) 0.22496(16) 0.0235(6) Uani 1 1 d . . .
C4 C 0.0291(3) 1.4348(3) 0.28613(17) 0.0421(7) Uani 1 1 d . . .
H4A H -0.0073 1.4245 0.3619 0.063 Uiso 1 1 calc R . .
H4B H -0.0696 1.5246 0.2623 0.063 Uiso 1 1 calc R . .
H4C H 0.1343 1.4574 0.2731 0.063 Uiso 1 1 calc R . .
C5 C 0.1334(3) 1.2963(3) 0.10611(16) 0.0387(7) Uani 1 1 d . . .
H5A H 0.2387 1.3185 0.0945 0.058 Uiso 1 1 calc R . .
H5B H 0.0346 1.388 0.0837 0.058 Uiso 1 1 calc R . .
H5C H 0.1629 1.1964 0.0649 0.058 Uiso 1 1 calc R . .
C6 C -0.0960(3) 1.2518(3) 0.23920(17) 0.0382(7) Uani 1 1 d . . .
H6A H -0.0704 1.1515 0.1999 0.057 Uiso 1 1 calc R . .
H6B H -0.187 1.3453 0.2125 0.057 Uiso 1 1 calc R . .
H6C H -0.1408 1.2442 0.3144 0.057 Uiso 1 1 calc R . .
C7 C 0.5141(3) 0.8831(3) 0.31525(16) 0.0282(7) Uani 1 1 d . . .
H7A H 0.6462 0.8362 0.2917 0.034 Uiso 1 1 calc R . .
H7B H 0.4852 0.8848 0.3934 0.034 Uiso 1 1 calc R . .
C8 C 0.4474(3) 0.6452(3) 0.34023(16) 0.0310(6) Uani 1 1 d . . .
H8A H 0.5518 0.6045 0.374 0.037 Uiso 1 1 calc R . .
H8B H 0.4559 0.5534 0.2975 0.037 Uiso 1 1 calc R . .
C9 C 0.2752(3) 0.7091(3) 0.42441(16) 0.0322(7) Uani 1 1 d . . .
H9A H 0.2622 0.6176 0.4628 0.039 Uiso 1 1 calc R . .
H9B H 0.2768 0.7855 0.4759 0.039 Uiso 1 1 calc R . .
C10 C -0.0383(3) 0.8204(3) 0.44017(17) 0.0422(8) Uani 1 1 d . . .
H10A H -0.0451 0.7165 0.4532 0.063 Uiso 1 1 calc R . .
H10B H -0.1351 0.8912 0.4059 0.063 Uiso 1 1 calc R . .
H10C H -0.0506 0.8738 0.5074 0.063 Uiso 1 1 calc R . .
C11 C 0.5378(3) 0.7211(3) 0.16180(16) 0.0307(7) Uani 1 1 d . . .
H11A H 0.6569 0.6283 0.1586 0.037 Uiso 1 1 calc R . .
H11B H 0.5562 0.8107 0.124 0.037 Uiso 1 1 calc R . .
C12 C 0.4277(3) 0.6691(3) 0.10806(16) 0.0363(7) Uani 1 1 d . . .
H12A H 0.4828 0.6439 0.0317 0.044 Uiso 1 1 calc R . .
H12B H 0.4226 0.5698 0.139 0.044 Uiso 1 1 calc R . .
C13 C 0.1381(3) 0.7626(3) 0.07322(17) 0.0483(8) Uani 1 1 d . . .
H13A H 0.1878 0.7435 -0.0031 0.072 Uiso 1 1 calc R . .
H13B H 0.0183 0.8545 0.0866 0.072 Uiso 1 1 calc R . .
H13C H 0.13 0.6645 0.1019 0.072 Uiso 1 1 calc R . .
Li1 Li 0.1953(5) 0.9296(5) 0.2598(3) 0.0257(10) Uani 1 1 d . . .
N1 N 0.2089(2) 1.1335(2) 0.26135(12) 0.0191(5) Uani 1 1 d . . .
N2 N 0.4494(2) 0.7762(2) 0.27204(13) 0.0214(5) Uani 1 1 d . . .
O1 O 0.13050(18) 0.7909(2) 0.37314(11) 0.0322(5) Uani 1 1 d . . .
O2 O 0.25145(19) 0.7993(2) 0.12275(10) 0.0329(5) Uani 1 1 d . . .
Si1 Si 0.41257(8) 1.10004(9) 0.27311(5) 0.02351(19) Uani 1 1 d . . .

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
C1 0.0378(16) 0.045(2) 0.0385(16) 0.0014(14) -0.0138(12) -0.0260(16)
C2 0.0274(14) 0.049(2) 0.0362(16) 0.0074(14) -0.0059(12) -0.0228(15)
C3 0.0213(14) 0.0223(18) 0.0250(15) 0.0001(13) -0.0042(11) -0.0081(13)
C4 0.0433(17) 0.031(2) 0.0486(18) 0.0031(15) -0.0149(13) -0.0115(16)
C5 0.0347(15) 0.040(2) 0.0363(16) 0.0114(14) -0.0131(12) -0.0102(15)
C6 0.0263(15) 0.030(2) 0.0562(18) 0.0094(15) -0.0160(12) -0.0081(14)
C7 0.0271(14) 0.0342(19) 0.0272(15) 0.0029(13) -0.0095(11) -0.0156(14)
C8 0.0312(15) 0.0234(19) 0.0315(15) 0.0049(14) -0.0056(12) -0.0065(14)
C9 0.0400(16) 0.0280(19) 0.0268(15) 0.0067(13) -0.0040(12) -0.0151(15)
C10 0.0301(16) 0.052(2) 0.0438(17) -0.0008(15) 0.0040(12) -0.0227(16)
C11 0.0243(15) 0.0259(19) 0.0282(15) 0.0028(13) -0.0018(11) -0.0004(14)
C12 0.0559(19) 0.029(2) 0.0211(15) -0.0041(13) 0.0005(13) -0.0199(17)
C13 0.0571(18) 0.063(2) 0.0429(18) -0.0041(16) -0.0158(14) -0.0395(19)
Li1 0.023(2) 0.022(3) 0.028(2) -0.002(2) -0.0063(17) -0.006(2)
N1 0.0161(11) 0.0154(14) 0.0231(11) 0.0027(10) -0.0058(8) -0.0037(10)
N2 0.0238(11) 0.0164(14) 0.0196(12) 0.0031(10) -0.0022(9) -0.0062(11)
O1 0.0267(10) 0.0411(14) 0.0291(10) 0.0067(9) -0.0018(8) -0.0174(10)
O2 0.0340(11) 0.0338(14) 0.0306(10) -0.0053(9) -0.0115(8) -0.0119(10)
Si1 0.0235(4) 0.0264(5) 0.0242(4) 0.0046(4) -0.0076(3) -0.0134(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.894(2) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 Si1 1.8962(18) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 N1 1.434(3) . ?
C3 C6 1.536(2) . ?
C3 C4 1.543(3) . ?
C3 C5 1.548(3) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 N2 1.486(2) . ?
C7 Si1 1.893(2) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N2 1.462(2) . ?
C8 C9 1.516(2) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 O1 1.420(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 O1 1.426(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N2 1.461(2) . ?
C11 C12 1.508(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O2 1.426(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O2 1.418(2) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
Li1 N1 1.913(4) . ?
Li1 O2 2.028(4) . ?
Li1 N2 2.033(4) . ?
Li1 O1 2.045(4) . ?
N1 Si1 1.6597(15) . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C6 108.37(18) . . ?
N1 C3 C4 113.37(18) . . ?
C6 C3 C4 107.74(18) . . ?
N1 C3 C5 112.59(18) . . ?
C6 C3 C5 106.97(17) . . ?
C4 C3 C5 107.52(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 Si1 113.28(15) . . ?
N2 C7 H7A 108.9 . . ?
Si1 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
Si1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C9 109.55(19) . . ?
N2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O1 C9 C8 107.70(17) . . ?
O1 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111.24(15) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
O2 C12 C11 108.26(19) . . ?
O2 C12 H12A 110 . . ?
C11 C12 H12A 110 . . ?
O2 C12 H12B 110 . . ?
C11 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 Li1 O2 121.67(18) . . ?
N1 Li1 N2 99.61(15) . . ?
O2 Li1 N2 85.93(16) . . ?
N1 Li1 O1 134.71(19) . . ?
O2 Li1 O1 103.62(17) . . ?
N2 Li1 O1 82.67(16) . . ?
C3 N1 Si1 128.72(14) . . ?
C3 N1 Li1 119.50(17) . . ?
Si1 N1 Li1 109.16(15) . . ?
C8 N2 C11 114.01(17) . . ?
C8 N2 C7 113.37(17) . . ?
C11 N2 C7 112.36(15) . . ?
C8 N2 Li1 109.91(15) . . ?
C11 N2 Li1 101.84(15) . . ?
C7 N2 Li1 104.22(18) . . ?
C9 O1 C10 112.22(16) . . ?
C9 O1 Li1 109.67(14) . . ?
C10 O1 Li1 129.99(18) . . ?
C12 O2 C13 112.43(18) . . ?
C12 O2 Li1 109.19(16) . . ?
C13 O2 Li1 130.36(15) . . ?
N1 Si1 C2 118.32(9) . . ?
N1 Si1 C1 118.90(10) . . ?
C2 Si1 C1 102.40(9) . . ?
N1 Si1 C7 104.43(9) . . ?
C2 Si1 C7 109.26(11) . . ?
C1 Si1 C7 102.26(11) . . ?

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# END of CIF