#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/95/2209556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209556
loop_
_publ_author_name
'Copsey, May C.'
'Balakrishna, Maravanji S.'
'Chivers, Tristram'
_publ_section_title
;
 The tetralithium derivative of the tetrakis(1-naphthylimido)silicate
 tetraanion
;
_journal_coeditor_code           HY2006
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1680
_journal_page_last               m1682
_journal_paper_doi               10.1107/S1600536806024019
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Li4 (C40 H28 N4 Si) (C4 H8 O)4 (C4 H10 O)2] , C4 H10 O'
_chemical_formula_moiety         'C64 H80 Li4 N4 O6 Si , C4 H10 O'
_chemical_formula_sum            'C68 H90 Li4 N4 O7 Si'
_chemical_formula_weight         1131.29
_chemical_name_common            Tetralithiumtetraimidosilicate
_chemical_name_systematic
;
bis(diethyl ether-\kO)tetra(tetrahydrofuran-\kO)[μ₄-tetrakis(1-
naphthylimido)silane(4-)]tetralithium(I) diethyl ether solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.561(6)
_cell_length_b                   14.829(3)
_cell_length_c                   17.617(4)
_cell_measurement_reflns_used    21125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     6335(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21125
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0597P)²+4.7032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4207
_reflns_number_total             5558
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2006.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209556
_cod_database_fobs_code          2209556
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.0000 0.75043(4) 0.2500 0.02881(17) Uani d S 1 . .
N N1 0.04134(5) 0.82548(9) 0.33046(9) 0.0316(3) Uani d . 1 . .
N N2 0.04190(5) 0.67491(9) 0.23257(9) 0.0315(3) Uani d . 1 . .
Li Li1 0.0000 0.9285(3) 0.2500 0.0398(10) Uani d S 1 . .
Li Li2 0.0000 0.5711(3) 0.2500 0.0386(9) Uani d S 1 . .
Li Li3 0.10647(13) 0.7433(3) 0.3353(2) 0.0594(10) Uani d . 1 . .
O O1 0.03638(6) 1.01496(10) 0.20607(9) 0.0569(4) Uani d . 1 . .
O O2 0.03680(6) 0.48343(9) 0.34757(9) 0.0524(4) Uani d . 1 . .
O O3 0.18486(5) 0.74258(13) 0.38180(10) 0.0674(5) Uani d . 1 . .
C C1 0.07117(7) 0.80652(12) 0.41674(11) 0.0332(4) Uani d . 1 . .
C C2 0.07163(8) 0.72251(13) 0.45369(12) 0.0408(4) Uani d . 1 . .
H H2 0.0476 0.6766 0.4179 0.049 Uiso calc R 1 . .
C C3 0.10594(8) 0.70337(15) 0.54117(13) 0.0489(5) Uani d . 1 . .
H H3 0.1047 0.6450 0.5624 0.059 Uiso calc R 1 . .
C C4 0.14102(9) 0.76601(15) 0.59652(13) 0.0519(5) Uani d . 1 . .
H H4 0.1645 0.7511 0.6553 0.062 Uiso calc R 1 . .
C C5 0.14222(7) 0.85367(14) 0.56564(12) 0.0433(5) Uani d . 1 . .
C C6 0.10794(7) 0.87457(12) 0.47665(11) 0.0355(4) Uani d . 1 . .
C C7 0.11090(8) 0.96203(13) 0.44824(13) 0.0439(5) Uani d . 1 . .
H H7 0.0884 0.9769 0.3892 0.053 Uiso calc R 1 . .
C C8 0.14536(9) 1.02662(15) 0.50350(15) 0.0540(5) Uani d . 1 . .
H H8 0.1466 1.0852 0.4826 0.065 Uiso calc R 1 . .
C C9 0.17884(8) 1.00561(16) 0.59127(15) 0.0563(6) Uani d . 1 . .
H H9 0.2026 1.0501 0.6298 0.068 Uiso calc R 1 . .
C C10 0.17717(8) 0.92215(16) 0.62083(13) 0.0520(5) Uani d . 1 . .
H H10 0.2000 0.9090 0.6802 0.062 Uiso calc R 1 . .
C C11 0.07147(7) 0.69335(12) 0.18978(11) 0.0346(4) Uani d . 1 . .
C C12 0.10788(7) 0.62473(13) 0.18483(12) 0.0377(4) Uani d . 1 . .
C C13 0.14245(8) 0.64506(15) 0.14686(13) 0.0487(5) Uani d . 1 . .
C C14 0.14055(9) 0.73166(16) 0.11258(15) 0.0592(6) Uani d . 1 . .
H H14 0.1638 0.7461 0.0882 0.071 Uiso calc R 1 . .
C C15 0.10509(9) 0.79472(16) 0.11463(15) 0.0541(5) Uani d . 1 . .
H H15 0.1033 0.8524 0.0900 0.065 Uiso calc R 1 . .
C C16 0.07128(8) 0.77661(13) 0.15209(13) 0.0421(5) Uani d . 1 . .
H H16 0.0472 0.8226 0.1519 0.051 Uiso calc R 1 . .
C C17 0.11044(8) 0.53766(13) 0.21780(13) 0.0434(5) Uani d . 1 . .
H H17 0.0877 0.5234 0.2431 0.052 Uiso calc R 1 . .
C C18 0.14481(8) 0.47231(15) 0.21461(15) 0.0547(6) Uani d . 1 . .
H H18 0.1455 0.4139 0.2372 0.066 Uiso calc R 1 . .
C C19 0.17892(9) 0.49229(18) 0.17781(16) 0.0619(7) Uani d . 1 . .
H H19 0.2029 0.4475 0.1757 0.074 Uiso calc R 1 . .
C C20 0.17756(9) 0.57572(18) 0.14522(16) 0.0600(6) Uani d . 1 . .
H H20 0.2008 0.5882 0.1205 0.072 Uiso calc R 1 . .
C C21 0.06770(12) 1.09288(17) 0.25051(17) 0.0726(7) Uani d . 1 . .
H H21A 0.1076 1.0785 0.2810 0.087 Uiso calc R 1 . .
H H21B 0.0567 1.1139 0.2934 0.087 Uiso calc R 1 . .
C C22 0.05618(17) 1.1630(2) 0.18486(18) 0.0998(11) Uani d . 1 . .
H H22A 0.0909 1.1846 0.1874 0.120 Uiso calc R 1 . .
H H22B 0.0371 1.2149 0.1943 0.120 Uiso calc R 1 . .
C C23 0.01952(11) 1.11893(16) 0.09809(16) 0.0648(6) Uani d . 1 . .
H H23A -0.0197 1.1350 0.0766 0.078 Uiso calc R 1 . .
H H23B 0.0308 1.1364 0.0545 0.078 Uiso calc R 1 . .
C C24 0.02920(10) 1.02049(15) 0.11919(14) 0.0536(5) Uani d . 1 . .
H H24A -0.0028 0.9841 0.0786 0.064 Uiso calc R 1 . .
H H24B 0.0626 0.9993 0.1171 0.064 Uiso calc R 1 . .
C C25 0.06727(11) 0.40443(16) 0.34822(18) 0.0685(7) Uani d . 1 . .
H H25A 0.1071 0.4184 0.3749 0.082 Uiso calc R 1 . .
H H25B 0.0548 0.3831 0.2886 0.082 Uiso calc R 1 . .
C C26 0.05719(18) 0.3353(2) 0.3981(2) 0.1059(12) Uani d . 1 . .
H H26A 0.0924 0.3145 0.4467 0.127 Uiso calc R 1 . .
H H26B 0.0381 0.2829 0.3612 0.127 Uiso calc R 1 . .
C C27 0.02103(12) 0.37965(16) 0.43177(17) 0.0689(7) Uani d . 1 . .
H H27A -0.0182 0.3631 0.3961 0.083 Uiso calc R 1 . .
H H27B 0.0331 0.3628 0.4925 0.083 Uiso calc R 1 . .
C C28 0.03017(9) 0.47799(15) 0.42365(13) 0.0521(5) Uani d . 1 . .
H H28A -0.0019 0.5141 0.4168 0.063 Uiso calc R 1 . .
H H28B 0.0636 0.4998 0.4750 0.063 Uiso calc R 1 . .
C C29 0.21301(10) 0.6572(2) 0.40506(18) 0.0808(9) Uani d . 1 . .
H H29A 0.2520 0.6664 0.4489 0.097 Uiso calc R 1 . .
H H29B 0.2124 0.6290 0.3537 0.097 Uiso calc R 1 . .
C C30 0.18507(12) 0.5965(2) 0.44069(19) 0.0881(9) Uani d . 1 . .
H H30A 0.1850 0.6254 0.4907 0.132 Uiso calc R 1 . .
H H30B 0.2050 0.5391 0.4584 0.132 Uiso calc R 1 . .
H H30C 0.1470 0.5854 0.3962 0.132 Uiso calc R 1 . .
C C31 0.20885(10) 0.8024(2) 0.34445(19) 0.0830(9) Uani d . 1 . .
H H31A 0.2017 0.7793 0.2873 0.100 Uiso calc R 1 . .
H H31B 0.2493 0.8055 0.3820 0.100 Uiso calc R 1 . .
C C32 0.18436(11) 0.8944(2) 0.3346(2) 0.0872(9) Uani d . 1 . .
H H32A 0.1443 0.8910 0.2979 0.131 Uiso calc R 1 . .
H H32B 0.2002 0.9348 0.3081 0.131 Uiso calc R 1 . .
H H32C 0.1925 0.9178 0.3915 0.131 Uiso calc R 1 . .
O O4 0.2316(3) 0.7582(7) 0.0110(6) 0.089(2) Uani d PD 0.30 A -1
C C41 0.2798(6) 0.7038(10) 0.0732(9) 0.112(4) Uiso d PD 0.30 A -1
H H41A 0.3084 0.6953 0.0551 0.135 Uiso calc PR 0.30 A -1
H H41B 0.2693 0.6453 0.0884 0.135 Uiso calc PR 0.30 A -1
C C40 0.2939(7) 0.7749(11) 0.1407(10) 0.111(5) Uiso d PD 0.30 A -1
H H40A 0.3264 0.7561 0.1939 0.167 Uiso calc PR 0.30 A -1
H H40B 0.2627 0.7834 0.1522 0.167 Uiso calc PR 0.30 A -1
H H40C 0.3017 0.8317 0.1203 0.167 Uiso calc PR 0.30 A -1
C C42 0.2229(11) 0.7094(17) -0.0681(9) 0.144(5) Uiso d PD 0.30 A -1
H H42A 0.2558 0.7138 -0.0766 0.173 Uiso calc PR 0.30 A -1
H H42B 0.2145 0.6449 -0.0651 0.173 Uiso calc PR 0.30 A -1
C C43 0.1774(6) 0.7537(11) -0.1349(12) 0.097(5) Uiso d PD 0.30 A -1
H H43A 0.1679 0.7245 -0.1901 0.146 Uiso calc PR 0.30 A -1
H H43B 0.1868 0.8170 -0.1372 0.146 Uiso calc PR 0.30 A -1
H H43C 0.1458 0.7505 -0.1239 0.146 Uiso calc PR 0.30 A -1
O O5 0.2594(9) 0.8068(12) -0.0137(10) 0.131(6) Uani d PD 0.20 B -2
C C52 0.2749(15) 0.813(2) 0.0786(12) 0.144(5) Uiso d PD 0.20 B -2
H H52A 0.2411 0.8177 0.0846 0.173 Uiso calc PR 0.20 B -2
H H52B 0.2971 0.8678 0.1033 0.173 Uiso calc PR 0.20 B -2
C C53 0.3072(15) 0.733(2) 0.128(2) 0.111(5) Uiso d PD 0.20 B -2
H H53A 0.3156 0.7381 0.1883 0.167 Uiso calc PR 0.20 B -2
H H53B 0.3417 0.7292 0.1246 0.167 Uiso calc PR 0.20 B -2
H H53C 0.2856 0.6777 0.1030 0.167 Uiso calc PR 0.20 B -2
C C51 0.2151(13) 0.748(2) -0.0602(15) 0.150(12) Uiso d PD 0.20 B -2
H H51A 0.1825 0.7629 -0.0529 0.180 Uiso calc PR 0.20 B -2
H H51B 0.2253 0.6842 -0.0460 0.180 Uiso calc PR 0.20 B -2
C C50 0.2068(10) 0.7738(19) -0.1504(15) 0.114(8) Uiso d PD 0.20 B -2
H H50A 0.1756 0.7399 -0.1944 0.172 Uiso calc PR 0.20 B -2
H H50B 0.2403 0.7592 -0.1542 0.172 Uiso calc PR 0.20 B -2
H H50C 0.1993 0.8386 -0.1599 0.172 Uiso calc PR 0.20 B -2
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'
Li Li -0.0003 0.0001 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Si1 N1 . 2 100.20(10) y
N1 Si1 N2 . . 108.92(7) y
N1 Si1 N2 2 . 120.17(7) y
N1 Si1 N2 . 2 120.17(7) ?
N1 Si1 N2 2 2 108.92(7) ?
N2 Si1 N2 . 2 99.75(10) y
C1 N1 Si1 . . 126.11(12) ?
C1 N1 Li1 . . 140.56(14) ?
Si1 N1 Li1 . . 88.83(10) ?
C1 N1 Li3 . . 77.80(14) ?
Si1 N1 Li3 . . 83.09(11) ?
Li1 N1 Li3 . . 129.81(14) ?
C11 N2 Si1 . . 125.84(12) ?
C11 N2 Li2 . . 139.50(14) ?
Si1 N2 Li2 . . 89.33(10) ?
C11 N2 Li3 . . 84.06(14) ?
Si1 N2 Li3 . . 84.18(11) ?
Li2 N2 Li3 . . 123.00(14) ?
O1 Li1 O1 2 . 100.1(2) y
O1 Li1 N1 2 2 122.44(7) ?
O1 Li1 N1 . 2 115.59(6) y
O1 Li1 N1 2 . 115.59(6) ?
O1 Li1 N1 . . 122.44(7) y
N1 Li1 N1 2 . 82.14(18) y
O2 Li2 O2 2 . 99.1(2) y
O2 Li2 N2 2 2 121.90(7) ?
O2 Li2 N2 . 2 116.99(6) y
O2 Li2 N2 2 . 116.99(6) ?
O2 Li2 N2 . . 121.90(7) y
N2 Li2 N2 2 . 81.60(17) y
O3 Li3 N2 . . 133.52(19) y
O3 Li3 N1 . . 140.9(2) y
N2 Li3 N1 . . 83.65(13) y
O3 Li3 C1 . . 117.74(17) ?
N2 Li3 C1 . . 107.48(15) ?
N1 Li3 C1 . . 35.92(8) ?
O3 Li3 C11 . . 104.81(16) ?
N2 Li3 C11 . . 34.95(8) ?
N1 Li3 C11 . . 103.35(16) ?
C1 Li3 C11 . . 136.62(16) ?
O3 Li3 C2 . . 114.43(18) ?
N2 Li3 C2 . . 98.29(15) ?
N1 Li3 C2 . . 59.68(10) ?
C1 Li3 C2 . . 31.35(8) ?
C11 Li3 C2 . . 133.20(16) ?
C21 O1 C24 . . 106.02(16) ?
C21 O1 Li1 . . 126.13(16) ?
C24 O1 Li1 . . 127.16(13) ?
C25 O2 C28 . . 106.21(16) ?
C25 O2 Li2 . . 126.21(15) ?
C28 O2 Li2 . . 126.80(13) ?
C29 O3 C31 . . 111.7(2) ?
C29 O3 Li3 . . 118.2(2) ?
C31 O3 Li3 . . 118.2(2) ?
N1 C1 C2 . . 124.42(16) ?
N1 C1 C6 . . 120.20(16) ?
C2 C1 C6 . . 115.29(16) ?
N1 C1 Li3 . . 66.27(13) ?
C2 C1 Li3 . . 90.81(16) ?
C6 C1 Li3 . . 112.37(14) ?
C3 C2 C1 . . 122.86(18) ?
C3 C2 Li3 . . 124.85(15) ?
C1 C2 Li3 . . 57.84(13) ?
C3 C2 H2 . . 118.6 ?
C1 C2 H2 . . 118.6 ?
Li3 C2 H2 . . 87.7 ?
C4 C3 C2 . . 121.9(2) ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C3 C4 C5 . . 119.34(18) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C4 C5 C10 . . 121.75(19) ?
C4 C5 C6 . . 119.81(18) ?
C10 C5 C6 . . 118.4(2) ?
C7 C6 C5 . . 118.10(17) ?
C7 C6 C1 . . 121.10(16) ?
C5 C6 C1 . . 120.80(17) ?
C8 C7 C6 . . 121.9(2) ?
C8 C7 H7 . . 119.1 ?
C6 C7 H7 . . 119.1 ?
C7 C8 C9 . . 119.7(2) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 120.1(2) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C5 . . 121.8(2) ?
C9 C10 H10 . . 119.1 ?
C5 C10 H10 . . 119.1 ?
N2 C11 C16 . . 124.44(16) ?
N2 C11 C12 . . 119.81(16) ?
C16 C11 C12 . . 115.70(16) ?
N2 C11 Li3 . . 61.00(13) ?
C16 C11 Li3 . . 98.31(16) ?
C12 C11 Li3 . . 109.98(15) ?
C17 C12 C13 . . 118.23(17) ?
C17 C12 C11 . . 121.13(16) ?
C13 C12 C11 . . 120.64(18) ?
C14 C13 C20 . . 122.50(19) ?
C14 C13 C12 . . 119.63(18) ?
C20 C13 C12 . . 117.9(2) ?
C15 C14 C13 . . 119.60(18) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.7(2) ?
C14 C15 H15 . . 119.1 ?
C16 C15 H15 . . 119.1 ?
C15 C16 C11 . . 122.63(18) ?
C15 C16 H16 . . 118.7 ?
C11 C16 H16 . . 118.7 ?
C18 C17 C12 . . 122.11(19) ?
C18 C17 H17 . . 118.9 ?
C12 C17 H17 . . 118.9 ?
C17 C18 C19 . . 119.7(2) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 119.9(2) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C13 . . 122.2(2) ?
C19 C20 H20 . . 118.9 ?
C13 C20 H20 . . 118.9 ?
O1 C21 C22 . . 106.9(2) ?
O1 C21 H21A . . 110.3 ?
C22 C21 H21A . . 110.3 ?
O1 C21 H21B . . 110.3 ?
C22 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.6 ?
C21 C22 C23 . . 106.1(2) ?
C21 C22 H22A . . 110.5 ?
C23 C22 H22A . . 110.5 ?
C21 C22 H22B . . 110.5 ?
C23 C22 H22B . . 110.5 ?
H22A C22 H22B . . 108.7 ?
C24 C23 C22 . . 102.4(2) ?
C24 C23 H23A . . 111.3 ?
C22 C23 H23A . . 111.3 ?
C24 C23 H23B . . 111.3 ?
C22 C23 H23B . . 111.3 ?
H23A C23 H23B . . 109.2 ?
O1 C24 C23 . . 103.65(17) ?
O1 C24 H24A . . 111.0 ?
C23 C24 H24A . . 111.0 ?
O1 C24 H24B . . 111.0 ?
C23 C24 H24B . . 111.0 ?
H24A C24 H24B . . 109.0 ?
O2 C25 C26 . . 107.4(2) ?
O2 C25 H25A . . 110.2 ?
C26 C25 H25A . . 110.2 ?
O2 C25 H25B . . 110.2 ?
C26 C25 H25B . . 110.2 ?
H25A C25 H25B . . 108.5 ?
C25 C26 C27 . . 106.1(2) ?
C25 C26 H26A . . 110.5 ?
C27 C26 H26A . . 110.5 ?
C25 C26 H26B . . 110.5 ?
C27 C26 H26B . . 110.5 ?
H26A C26 H26B . . 108.7 ?
C28 C27 C26 . . 102.2(2) ?
C28 C27 H27A . . 111.3 ?
C26 C27 H27A . . 111.3 ?
C28 C27 H27B . . 111.3 ?
C26 C27 H27B . . 111.3 ?
H27A C27 H27B . . 109.2 ?
O2 C28 C27 . . 104.19(17) ?
O2 C28 H28A . . 110.9 ?
C27 C28 H28A . . 110.9 ?
O2 C28 H28B . . 110.9 ?
C27 C28 H28B . . 110.9 ?
H28A C28 H28B . . 108.9 ?
O3 C29 C30 . . 109.4(2) ?
O3 C29 H29A . . 109.8 ?
C30 C29 H29A . . 109.8 ?
O3 C29 H29B . . 109.8 ?
C30 C29 H29B . . 109.8 ?
H29A C29 H29B . . 108.2 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O3 C31 C32 . . 109.6(2) ?
O3 C31 H31A . . 109.8 ?
C32 C31 H31A . . 109.8 ?
O3 C31 H31B . . 109.8 ?
C32 C31 H31B . . 109.8 ?
H31A C31 H31B . . 108.2 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C42 O4 C41 . . 96.6(10) ?
O4 C41 C40 . . 90.3(10) ?
O4 C41 H41A . . 113.6 ?
C40 C41 H41A . . 113.6 ?
O4 C41 H41B . . 113.6 ?
C40 C41 H41B . . 113.6 ?
H41A C41 H41B . . 110.9 ?
C41 C40 H40A . . 109.5 ?
C41 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C41 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C43 C42 O4 . . 103.8(16) ?
C43 C42 H42A . . 111.0 ?
O4 C42 H42A . . 111.0 ?
C43 C42 H42B . . 111.0 ?
O4 C42 H42B . . 111.0 ?
H42A C42 H42B . . 109.0 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C51 O5 C52 . . 113.4(16) ?
O5 C52 C53 . . 112(3) ?
O5 C52 H52A . . 109.2 ?
C53 C52 H52A . . 109.2 ?
O5 C52 H52B . . 109.2 ?
C53 C52 H52B . . 109.2 ?
H52A C52 H52B . . 107.9 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
O5 C51 C50 . . 96(2) ?
O5 C51 H51A . . 112.5 ?
C50 C51 H51A . . 112.5 ?
O5 C51 H51B . . 112.5 ?
C50 C51 H51B . . 112.5 ?
H51A C51 H51B . . 110.0 ?
C51 C50 H50A . . 109.5 ?
C51 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C51 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 N1 . 1.7352(15) y
Si1 N1 2 1.7352(15) ?
Si1 N2 . 1.7375(14) y
Si1 N2 2 1.7375(14) ?
N1 C1 . 1.370(2) ?
N1 Li1 . 2.026(4) y
N1 Li3 . 2.138(4) y
N2 C11 . 1.375(2) ?
N2 Li2 . 2.033(3) y
N2 Li3 . 2.100(4) y
Li1 O1 2 1.997(3) ?
Li1 O1 . 1.997(3) ?
Li1 N1 2 2.026(4) ?
Li2 O2 2 2.004(3) ?
Li2 O2 . 2.004(3) ?
Li2 N2 2 2.033(3) ?
Li3 O3 . 1.912(4) ?
Li3 C1 . 2.282(4) ?
Li3 C11 . 2.388(4) ?
Li3 C2 . 2.696(4) ?
O1 C21 . 1.432(3) ?
O1 C24 . 1.449(3) ?
O2 C25 . 1.438(3) ?
O2 C28 . 1.438(2) ?
O3 C29 . 1.439(3) ?
O3 C31 . 1.439(3) ?
C1 C2 . 1.403(3) ?
C1 C6 . 1.464(2) ?
C2 C3 . 1.402(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.361(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.416(3) ?
C4 H4 . 0.9500 ?
C5 C10 . 1.419(3) ?
C5 C6 . 1.428(3) ?
C6 C7 . 1.406(3) ?
C7 C8 . 1.374(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.408(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.352(3) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C16 . 1.401(3) ?
C11 C12 . 1.461(2) ?
C12 C17 . 1.404(3) ?
C12 C13 . 1.433(3) ?
C13 C14 . 1.409(3) ?
C13 C20 . 1.422(3) ?
C14 C15 . 1.365(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.400(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.375(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.404(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.357(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.473(4) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.522(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.499(3) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.460(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.529(4) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.498(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.502(4) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.495(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
O4 C42 . 1.486(17) ?
O4 C41 . 1.493(14) ?
C41 C40 . 1.496(15) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C42 C43 . 1.410(16) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
O5 C51 . 1.401(17) ?
O5 C52 . 1.473(17) ?
C52 C53 . 1.491(19) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C51 C50 . 1.541(19) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
