#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010837
loop_
_publ_author_name
'Armstrong, David R.'
'Davies, Robert P.'
'Linton, David J.'
'Snaith, Ronald'
'Schooler, Paul'
'Wheatley, Andrew E. H.'
_publ_section_title
;
 The crystallographic observation of molecular lithium oxide: synthesis
 and solid-state structure of
 [Me2AlN(2-C5H4N)Ph]2(O)Li2·2THF†
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2838
_journal_paper_doi               10.1039/b104388a
_journal_year                    2001
_chemical_formula_sum            'C19 H33 Al Li N3 Si2'
_chemical_formula_weight         393.58
_chemical_name_common            rs0024
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5570(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8140(4)
_cell_length_b                   17.6740(5)
_cell_length_c                   19.7500(5)
_cell_measurement_reflns_used    24634
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     4755.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9461
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.614
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+2.7025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                6217
_reflns_number_total             8324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104388a.txt
_cod_data_source_block           rs0024
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Al1 Al 0.25061(6) -0.08271(5) 0.22818(4) 0.0342(2) Uani 1 1 d . . .
Li1 Li 0.4623(3) -0.1059(3) 0.2291(3) 0.0468(12) Uani 1 1 d . . .
Si1 Si 0.32629(6) -0.24825(5) 0.22050(4) 0.0406(2) Uani 1 1 d . . .
N1 N 0.33198(16) -0.15505(13) 0.19049(11) 0.0332(5) Uani 1 1 d . . .
C1 C 0.3073(3) -0.24941(19) 0.31240(17) 0.0534(8) Uani 1 1 d . . .
H1A H 0.2434 -0.2269 0.3158 0.080 Uiso 1 1 calc R . .
H1B H 0.3595 -0.2201 0.3404 0.080 Uiso 1 1 calc R . .
H1C H 0.3092 -0.3017 0.3290 0.080 Uiso 1 1 calc R . .
Al2 Al -0.25041(6) -0.18549(5) 0.20192(4) 0.0343(2) Uani 1 1 d . . .
Li2 Li -0.0430(3) -0.1659(3) 0.2062(3) 0.0496(13) Uani 1 1 d . . .
Si2 Si 0.33271(7) -0.14275(5) 0.10248(4) 0.0472(2) Uani 1 1 d . . .
N2 N 0.30164(17) -0.06000(14) 0.32256(12) 0.0370(5) Uani 1 1 d . . .
C2 C 0.4433(3) -0.3030(2) 0.2222(2) 0.0605(9) Uani 1 1 d . . .
H2A H 0.4575 -0.3077 0.1754 0.091 Uiso 1 1 calc R . .
H2B H 0.4360 -0.3535 0.2413 0.091 Uiso 1 1 calc R . .
H2C H 0.4973 -0.2763 0.2509 0.091 Uiso 1 1 calc R . .
Si3 Si -0.16583(6) -0.15172(5) 0.06879(4) 0.0447(2) Uani 1 1 d . . .
N3 N 0.45549(17) -0.02871(14) 0.29929(13) 0.0418(6) Uani 1 1 d . . .
C3 C 0.2272(2) -0.30498(19) 0.16745(19) 0.0549(9) Uani 1 1 d . . .
H3A H 0.1661 -0.2757 0.1600 0.082 Uiso 1 1 calc R . .
H3B H 0.2171 -0.3521 0.1915 0.082 Uiso 1 1 calc R . .
H3C H 0.2464 -0.3168 0.1231 0.082 Uiso 1 1 calc R . .
Si4 Si -0.17420(6) -0.02525(5) 0.16934(5) 0.0468(2) Uani 1 1 d . . .
N4 N -0.16939(15) -0.12249(13) 0.15295(12) 0.0348(5) Uani 1 1 d . . .
C4 C 0.2058(3) -0.1366(2) 0.05127(17) 0.0642(10) Uani 1 1 d . . .
H4A H 0.1693 -0.1828 0.0581 0.096 Uiso 1 1 calc R . .
H4B H 0.2100 -0.1312 0.0025 0.096 Uiso 1 1 calc R . .
H4C H 0.1717 -0.0928 0.0665 0.096 Uiso 1 1 calc R . .
N5 N -0.19061(18) -0.19758(15) 0.29696(13) 0.0451(6) Uani 1 1 d . . .
C5 C 0.3985(3) -0.2210(3) 0.0645(2) 0.0744(12) Uani 1 1 d . . .
H5A H 0.3621 -0.2684 0.0660 0.112 Uiso 1 1 calc R . .
H5B H 0.4647 -0.2267 0.0909 0.112 Uiso 1 1 calc R . .
H5C H 0.4029 -0.2087 0.0167 0.112 Uiso 1 1 calc R . .
N6 N -0.05753(19) -0.25555(15) 0.26401(15) 0.0499(7) Uani 1 1 d . . .
C6 C 0.4017(3) -0.0539(2) 0.08730(18) 0.0605(10) Uani 1 1 d . . .
H6A H 0.3652 -0.0096 0.0991 0.091 Uiso 1 1 calc R . .
H6B H 0.4091 -0.0512 0.0389 0.091 Uiso 1 1 calc R . .
H6C H 0.4667 -0.0548 0.1161 0.091 Uiso 1 1 calc R . .
C7 C 0.3897(2) -0.02464(16) 0.34299(15) 0.0362(6) Uani 1 1 d . . .
C8 C 0.4137(2) 0.01675(18) 0.40444(16) 0.0475(8) Uani 1 1 d . . .
H8A H 0.3680 0.0196 0.4354 0.057 Uiso 1 1 calc R . .
C9 C 0.5019(3) 0.0527(2) 0.41985(18) 0.0575(9) Uani 1 1 d . . .
H9A H 0.5183 0.0794 0.4620 0.069 Uiso 1 1 calc R . .
C10 C 0.5673(3) 0.0504(2) 0.3743(2) 0.0604(10) Uani 1 1 d . . .
H10A H 0.6286 0.0759 0.3835 0.073 Uiso 1 1 calc R . .
C11 C 0.5407(2) 0.01013(19) 0.31583(19) 0.0540(9) Uani 1 1 d . . .
H11A H 0.5852 0.0090 0.2840 0.065 Uiso 1 1 calc R . .
C12 C 0.2338(2) -0.05874(18) 0.37015(15) 0.0428(7) Uani 1 1 d . . .
C13 C 0.2462(3) -0.1077(2) 0.42570(19) 0.0701(11) Uani 1 1 d . . .
H13A H 0.3013 -0.1406 0.4340 0.084 Uiso 1 1 calc R . .
C14 C 0.1756(5) -0.1080(3) 0.4695(3) 0.1072(19) Uani 1 1 d . . .
H14A H 0.1824 -0.1425 0.5069 0.129 Uiso 1 1 calc R . .
C15 C 0.0985(4) -0.0602(3) 0.4595(3) 0.1042(18) Uani 1 1 d . . .
H15A H 0.0520 -0.0611 0.4899 0.125 Uiso 1 1 calc R . .
C16 C 0.0868(3) -0.0100(3) 0.4053(2) 0.0851(14) Uani 1 1 d . . .
H16A H 0.0323 0.0235 0.3980 0.102 Uiso 1 1 calc R . .
C17 C 0.1560(2) -0.0089(2) 0.36100(18) 0.0553(9) Uani 1 1 d . . .
H17A H 0.1493 0.0265 0.3243 0.066 Uiso 1 1 calc R . .
C18 C 0.2379(2) 0.01659(18) 0.18191(18) 0.0498(8) Uani 1 1 d . . .
H18A H 0.1828 0.0444 0.1954 0.075 Uiso 1 1 calc R . .
H18B H 0.2261 0.0092 0.1321 0.075 Uiso 1 1 calc R . .
H18C H 0.2986 0.0455 0.1953 0.075 Uiso 1 1 calc R . .
C19 C 0.1165(2) -0.12724(18) 0.22402(17) 0.0435(7) Uani 1 1 d . . .
H19A H 0.0742 -0.0910 0.2428 0.065 Uiso 1 1 calc R . .
H19B H 0.1211 -0.1740 0.2511 0.065 Uiso 1 1 calc R . .
H19C H 0.0886 -0.1385 0.1762 0.065 Uiso 1 1 calc R . .
C20 C -0.0899(3) -0.2397(2) 0.07064(18) 0.0566(9) Uani 1 1 d . . .
H20A H -0.1146 -0.2778 0.0995 0.085 Uiso 1 1 calc R . .
H20B H -0.0214 -0.2279 0.0895 0.085 Uiso 1 1 calc R . .
H20C H -0.0939 -0.2595 0.0239 0.085 Uiso 1 1 calc R . .
C21 C -0.1041(3) -0.0841(2) 0.0163(2) 0.0727(11) Uani 1 1 d . . .
H21A H -0.1404 -0.0362 0.0113 0.109 Uiso 1 1 calc R . .
H21B H -0.1029 -0.1059 -0.0291 0.109 Uiso 1 1 calc R . .
H21C H -0.0367 -0.0748 0.0394 0.109 Uiso 1 1 calc R . .
C22 C -0.2917(3) -0.1671(2) 0.0182(2) 0.0675(10) Uani 1 1 d . . .
H22A H -0.3254 -0.1184 0.0100 0.101 Uiso 1 1 calc R . .
H22B H -0.3292 -0.2003 0.0440 0.101 Uiso 1 1 calc R . .
H22C H -0.2861 -0.1908 -0.0259 0.101 Uiso 1 1 calc R . .
C23 C -0.2839(3) 0.0214(2) 0.1178(2) 0.0697(11) Uani 1 1 d . . .
H23A H -0.3438 -0.0022 0.1284 0.105 Uiso 1 1 calc R . .
H23B H -0.2815 0.0154 0.0687 0.105 Uiso 1 1 calc R . .
H23C H -0.2838 0.0753 0.1292 0.105 Uiso 1 1 calc R . .
C24 C -0.1748(3) -0.0089(2) 0.2624(2) 0.0676(10) Uani 1 1 d . . .
H24A H -0.2349 -0.0301 0.2750 0.101 Uiso 1 1 calc R . .
H24B H -0.1724 0.0456 0.2718 0.101 Uiso 1 1 calc R . .
H24C H -0.1175 -0.0334 0.2895 0.101 Uiso 1 1 calc R . .
C25 C -0.0643(3) 0.0294(2) 0.1514(3) 0.0770(12) Uani 1 1 d . . .
H25A H -0.0041 0.0033 0.1721 0.116 Uiso 1 1 calc R . .
H25B H -0.0651 0.0803 0.1710 0.116 Uiso 1 1 calc R . .
H25C H -0.0663 0.0332 0.1016 0.116 Uiso 1 1 calc R . .
C26 C -0.1134(2) -0.24619(17) 0.31518(16) 0.0395(7) Uani 1 1 d . . .
C27 C -0.0910(3) -0.2861(2) 0.37567(18) 0.0587(9) Uani 1 1 d . . .
H27A H -0.1288 -0.2783 0.4111 0.070 Uiso 1 1 calc R . .
C28 C -0.0159(3) -0.3360(2) 0.3854(2) 0.0685(11) Uani 1 1 d . . .
H28A H -0.0008 -0.3628 0.4276 0.082 Uiso 1 1 calc R . .
C29 C 0.0387(3) -0.3482(2) 0.3341(2) 0.0758(12) Uani 1 1 d . . .
H29A H 0.0908 -0.3839 0.3396 0.091 Uiso 1 1 calc R . .
C30 C 0.0157(3) -0.3073(2) 0.2754(2) 0.0640(10) Uani 1 1 d . . .
H30A H 0.0534 -0.3155 0.2400 0.077 Uiso 1 1 calc R . .
C31 C -0.2472(3) -0.1860(2) 0.35147(16) 0.0537(9) Uani 1 1 d . . .
C32 C -0.3264(3) -0.2319(3) 0.35654(19) 0.0665(11) Uani 1 1 d . . .
H32A H -0.3429 -0.2717 0.3244 0.080 Uiso 1 1 calc R . .
C33 C -0.3827(4) -0.2206(3) 0.4082(2) 0.0921(16) Uani 1 1 d . . .
H33A H -0.4374 -0.2522 0.4113 0.110 Uiso 1 1 calc R . .
C34 C -0.3572(5) -0.1622(4) 0.4550(3) 0.1037(19) Uani 1 1 d . . .
H34A H -0.3953 -0.1532 0.4901 0.124 Uiso 1 1 calc R . .
C35 C -0.2780(5) -0.1180(3) 0.4506(2) 0.1004(18) Uani 1 1 d . . .
H35A H -0.2603 -0.0791 0.4835 0.121 Uiso 1 1 calc R . .
C36 C -0.2227(4) -0.1289(3) 0.3991(2) 0.0783(12) Uani 1 1 d . . .
H36A H -0.1679 -0.0972 0.3965 0.094 Uiso 1 1 calc R . .
C37 C -0.3798(2) -0.13694(18) 0.20674(16) 0.0440(7) Uani 1 1 d . . .
H37A H -0.4273 -0.1512 0.1662 0.066 Uiso 1 1 calc R . .
H37B H -0.3720 -0.0818 0.2080 0.066 Uiso 1 1 calc R . .
H37C H -0.4034 -0.1540 0.2483 0.066 Uiso 1 1 calc R . .
C38 C -0.2765(2) -0.28919(18) 0.16574(18) 0.0497(8) Uani 1 1 d . . .
H38A H -0.3306 -0.3114 0.1854 0.075 Uiso 1 1 calc R . .
H38B H -0.2174 -0.3202 0.1782 0.075 Uiso 1 1 calc R . .
H38C H -0.2944 -0.2873 0.1156 0.075 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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_
_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
N2 Al1 N1 111.63(10) . . ?
N2 Al1 C18 104.68(13) . . ?
N1 Al1 C18 115.01(12) . . ?
N2 Al1 C19 108.05(12) . . ?
N1 Al1 C19 108.53(12) . . ?
C18 Al1 C19 108.69(14) . . ?
N2 Al1 Li1 79.61(12) . . ?
N1 Al1 Li1 43.16(12) . . ?
C18 Al1 Li1 97.92(15) . . ?
C19 Al1 Li1 148.80(15) . . ?
N3 Li1 N1 114.8(2) . . ?
N3 Li1 C37 116.6(2) . 1_655 ?
N1 Li1 C37 128.3(3) . 1_655 ?
N3 Li1 C11 26.84(12) . . ?
N1 Li1 C11 141.2(2) . . ?
C37 Li1 C11 90.50(19) 1_655 . ?
N3 Li1 Si2 132.2(2) . . ?
N1 Li1 Si2 36.63(11) . . ?
C37 Li1 Si2 104.14(19) 1_655 . ?
C11 Li1 Si2 145.2(2) . . ?
N3 Li1 Al1 75.13(16) . . ?
N1 Li1 Al1 40.61(11) . . ?
C37 Li1 Al1 167.7(2) 1_655 . ?
C11 Li1 Al1 100.73(17) . . ?
Si2 Li1 Al1 63.66(10) . . ?
N3 Li1 Si1 120.0(2) . . ?
N1 Li1 Si1 31.58(11) . . ?
C37 Li1 Si1 111.6(2) 1_655 . ?
C11 Li1 Si1 142.9(2) . . ?
Si2 Li1 Si1 59.53(10) . . ?
Al1 Li1 Si1 61.67(10) . . ?
N1 Si1 C3 112.52(14) . . ?
N1 Si1 C2 113.71(14) . . ?
C3 Si1 C2 106.35(17) . . ?
N1 Si1 C1 110.97(13) . . ?
C3 Si1 C1 109.22(16) . . ?
C2 Si1 C1 103.57(17) . . ?
N1 Si1 Li1 37.24(12) . . ?
C3 Si1 Li1 146.97(16) . . ?
C2 Si1 Li1 84.60(15) . . ?
C1 Si1 Li1 97.79(15) . . ?
Si2 N1 Si1 117.30(13) . . ?
Si2 N1 Al1 113.55(12) . . ?
Si1 N1 Al1 115.41(12) . . ?
Si2 N1 Li1 99.69(18) . . ?
Si1 N1 Li1 111.2(2) . . ?
Al1 N1 Li1 96.24(17) . . ?
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 . . ?
N5 Al2 N4 110.95(11) . . ?
N5 Al2 C38 105.74(14) . . ?
N4 Al2 C38 115.84(12) . . ?
N5 Al2 C37 104.03(12) . . ?
N4 Al2 C37 111.74(12) . . ?
C38 Al2 C37 107.71(14) . . ?
N5 Al2 Li2 73.84(13) . . ?
N4 Al2 Li2 44.98(12) . . ?
C38 Al2 Li2 104.07(16) . . ?
C37 Al2 Li2 147.34(15) . . ?
N6 Li2 N4 116.0(3) . . ?
N6 Li2 Al2 74.02(16) . . ?
N4 Li2 Al2 42.59(11) . . ?
N6 Li2 Si3 119.9(2) . . ?
N4 Li2 Si3 35.14(12) . . ?
Al2 Li2 Si3 64.32(11) . . ?
N6 Li2 Si4 131.8(2) . . ?
N4 Li2 Si4 32.34(11) . . ?
Al2 Li2 Si4 63.07(10) . . ?
Si3 Li2 Si4 59.47(10) . . ?
N1 Si2 C5 112.81(16) . . ?
N1 Si2 C4 112.51(14) . . ?
C5 Si2 C4 107.31(19) . . ?
N1 Si2 C6 110.30(14) . . ?
C5 Si2 C6 104.99(18) . . ?
C4 Si2 C6 108.55(17) . . ?
N1 Si2 Li1 43.68(12) . . ?
C5 Si2 Li1 103.89(17) . . ?
C4 Si2 Li1 147.20(16) . . ?
C6 Si2 Li1 72.17(16) . . ?
C7 N2 C12 116.5(2) . . ?
C7 N2 Al1 123.13(18) . . ?
C12 N2 Al1 117.67(19) . . ?
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 . . ?
N4 Si3 C20 109.31(14) . . ?
N4 Si3 C22 112.30(15) . . ?
C20 Si3 C22 110.88(18) . . ?
N4 Si3 C21 115.05(16) . . ?
C20 Si3 C21 103.59(18) . . ?
C22 Si3 C21 105.33(19) . . ?
N4 Si3 Li2 41.99(13) . . ?
C20 Si3 Li2 71.21(16) . . ?
C22 Si3 Li2 144.59(16) . . ?
C21 Si3 Li2 108.40(17) . . ?
C7 N3 C11 117.9(3) . . ?
C7 N3 Li1 127.2(2) . . ?
C11 N3 Li1 112.4(2) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 Si4 C24 109.97(15) . . ?
N4 Si4 C23 112.56(15) . . ?
C24 Si4 C23 109.4(2) . . ?
N4 Si4 C25 114.34(15) . . ?
C24 Si4 C25 104.0(2) . . ?
C23 Si4 C25 106.07(19) . . ?
N4 Si4 Li2 38.37(12) . . ?
C24 Si4 Li2 89.51(17) . . ?
C23 Si4 Li2 150.76(17) . . ?
C25 Si4 Li2 89.85(15) . . ?
Si3 N4 Si4 118.25(13) . . ?
Si3 N4 Al2 114.36(12) . . ?
Si4 N4 Al2 115.26(13) . . ?
Si3 N4 Li2 102.9(2) . . ?
Si4 N4 Li2 109.3(2) . . ?
Al2 N4 Li2 92.43(17) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 N5 C31 112.8(3) . . ?
C26 N5 Al2 120.8(2) . . ?
C31 N5 Al2 120.7(2) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C30 N6 C26 116.9(3) . . ?
C30 N6 Li2 119.4(3) . . ?
C26 N6 Li2 116.7(3) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N2 116.4(2) . . ?
N3 C7 C8 119.3(3) . . ?
N2 C7 C8 124.2(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 H10A 121.3 . . ?
C9 C10 H10A 121.3 . . ?
C10 C11 N3 125.0(3) . . ?
C10 C11 Li1 159.7(3) . . ?
N3 C11 Li1 40.73(17) . . ?
C10 C11 H11A 117.5 . . ?
N3 C11 H11A 117.5 . . ?
Li1 C11 H11A 78.8 . . ?
C17 C12 C13 119.7(3) . . ?
C17 C12 N2 120.3(3) . . ?
C13 C12 N2 120.1(3) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C12 C17 C16 120.5(4) . . ?
C12 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 127.0(3) . . ?
N5 C26 N6 112.9(3) . . ?
C27 C26 N6 120.1(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 117.8(3) . . ?
C30 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
C29 C30 N6 124.3(3) . . ?
C29 C30 H30A 117.8 . . ?
N6 C30 H30A 117.8 . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 N5 120.3(3) . . ?
C36 C31 N5 120.6(4) . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 118.8(5) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
Al2 C37 H37A 109.5 . . ?
Al2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Al2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Al2 C38 H38A 109.5 . . ?
Al2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Al2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
Al1 N2 1.922(2) . ?
Al1 N1 1.931(2) . ?
Al1 C18 1.973(3) . ?
Al1 C19 2.002(3) . ?
Al1 Li1 2.950(5) . ?
Li1 N3 1.959(6) . ?
Li1 N1 2.030(5) . ?
Li1 C37 2.361(5) 1_655 ?
Li1 C11 2.775(6) . ?
Li1 Si2 2.897(5) . ?
Li1 Si1 3.128(5) . ?
Si1 N1 1.757(2) . ?
Si1 C3 1.871(3) . ?
Si1 C2 1.879(3) . ?
Si1 C1 1.876(3) . ?
N1 Si2 1.753(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Al2 N5 1.933(3) . ?
Al2 N4 1.946(2) . ?
Al2 C38 1.978(3) . ?
Al2 C37 1.999(3) . ?
Al2 Li2 2.873(5) . ?
Li2 N6 1.983(6) . ?
Li2 N4 2.033(5) . ?
Li2 Si3 2.962(5) . ?
Li2 Si4 3.092(5) . ?
Si2 C5 1.878(4) . ?
Si2 C4 1.876(4) . ?
Si2 C6 1.887(4) . ?
N2 C7 1.368(4) . ?
N2 C12 1.434(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si3 N4 1.749(2) . ?
Si3 C20 1.873(3) . ?
Si3 C22 1.876(3) . ?
Si3 C21 1.877(4) . ?
N3 C7 1.355(4) . ?
N3 C11 1.355(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si4 N4 1.752(2) . ?
Si4 C24 1.862(4) . ?
Si4 C23 1.871(4) . ?
Si4 C25 1.883(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C26 1.370(4) . ?
N5 C31 1.447(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C30 1.354(4) . ?
N6 C26 1.380(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.408(4) . ?
C8 C9 1.364(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.354(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.378(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.407(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.348(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.377(4) . ?
C27 C28 1.351(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.358(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(5) . ?
C31 C36 1.382(5) . ?
C32 C33 1.396(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.359(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
