#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006335.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_7006335
loop_
_publ_author_name
'Avent, Anthony G.'
'Antolini, Floria'
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'
'Lappert, Michael F.'
'Protchenko, Andrey V.'
_publ_section_title
;
 Reactions between a sodium amide Na[N(SiMe3)R1] (R1 = SiMe3, SiMe2Ph
 or But) and a cyanoalkane RCN (R = Ad or Bu(t)).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               927
_journal_paper_doi               10.1039/b506753g
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H66 Li2 N4 Si4'
_chemical_formula_sum            'C34 H66 Li2 N4 Si4'
_chemical_formula_weight         657.15
_chemical_name_common            (((AdCN)Li(ME3SiNSiMe3))2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-07-19T14:45:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.254(2)
_cell_angle_beta                 98.168(2)
_cell_angle_gamma                100.003(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7259(3)
_cell_length_b                   16.8180(5)
_cell_length_c                   20.6515(6)
_cell_measurement_reflns_used    17343
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4116.5(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35502
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+2.2604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.13
_reflns_number_gt                10072
_reflns_number_total             14367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506753g.txt
_cod_data_source_block           (5a)-jul2400
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Li1 Li -0.1360(3) 0.6304(3) 0.3770(2) 0.0315(10) Uani 1 1 d . A 1
Li2 Li -0.3269(3) 0.6437(3) 0.3679(2) 0.0329(10) Uani 1 1 d . A 1
N1 N -0.19034(16) 0.73831(12) 0.40574(10) 0.0261(4) Uani 1 1 d . A 1
N2 N -0.27397(16) 0.53612(12) 0.33607(10) 0.0252(4) Uani 1 1 d . A 1
N3 N 0.00644(17) 0.58514(14) 0.37626(11) 0.0365(5) Uani 1 1 d . A 1
N4 N -0.47099(18) 0.67832(15) 0.38148(12) 0.0397(6) Uani 1 1 d . A 1
Si1 Si -0.20261(6) 0.80459(5) 0.35665(4) 0.03158(18) Uani 1 1 d . A 1
Si2 Si -0.14843(5) 0.77592(4) 0.49205(3) 0.02776(17) Uani 1 1 d . A 1
Si3 Si -0.27400(6) 0.50091(4) 0.25127(3) 0.02918(17) Uani 1 1 d . A 1
Si4 Si -0.30927(5) 0.47209(4) 0.38466(3) 0.02737(16) Uani 1 1 d . A 1
C1 C -0.3073(3) 0.7518(2) 0.27519(14) 0.0525(8) Uani 1 1 d . A 1
H1A H -0.3773 0.7313 0.2865 0.079 Uiso 1 1 calc R A 1
H1B H -0.2836 0.704 0.2472 0.079 Uiso 1 1 calc R A 1
H1C H -0.3155 0.7925 0.2496 0.079 Uiso 1 1 calc R A 1
C2 C -0.2506(3) 0.90186(19) 0.39774(15) 0.0501(8) Uani 1 1 d . A 1
H2A H -0.3186 0.8854 0.4127 0.075 Uiso 1 1 calc R A 1
H2B H -0.2629 0.9332 0.3646 0.075 Uiso 1 1 calc R A 1
H2C H -0.1951 0.9377 0.4374 0.075 Uiso 1 1 calc R A 1
C3 C -0.0728(3) 0.8414(2) 0.32948(18) 0.0588(9) Uani 1 1 d . A 1
H3A H -0.0449 0.7923 0.3077 0.088 Uiso 1 1 calc R A 1
H3B H -0.0189 0.8778 0.3697 0.088 Uiso 1 1 calc R A 1
H3C H -0.0868 0.8731 0.2968 0.088 Uiso 1 1 calc R A 1
C4 C -0.0451(2) 0.87900(18) 0.52471(15) 0.0447(7) Uani 1 1 d . A 1
H4A H -0.0747 0.9225 0.5094 0.067 Uiso 1 1 calc R A 1
H4B H 0.0213 0.8723 0.5069 0.067 Uiso 1 1 calc R A 1
H4C H -0.0279 0.896 0.5749 0.067 Uiso 1 1 calc R A 1
C5 C -0.2632(2) 0.79125(19) 0.53906(13) 0.0420(7) Uani 1 1 d . A 1
H5A H -0.3008 0.8314 0.5241 0.063 Uiso 1 1 calc R A 1
H5B H -0.2339 0.8134 0.5884 0.063 Uiso 1 1 calc R A 1
H5C H -0.3146 0.737 0.5292 0.063 Uiso 1 1 calc R A 1
C6 C -0.0828(2) 0.69813(17) 0.52467(13) 0.0357(6) Uani 1 1 d . A 1
H6A H -0.0219 0.6876 0.502 0.054 Uiso 1 1 calc R A 1
H6B H -0.1365 0.6449 0.5148 0.054 Uiso 1 1 calc R A 1
H6C H -0.056 0.7213 0.5742 0.054 Uiso 1 1 calc R A 1
C7 C -0.4042(2) 0.5016(2) 0.19630(14) 0.0450(7) Uani 1 1 d . A 1
H7A H -0.4204 0.5577 0.2103 0.068 Uiso 1 1 calc R A 1
H7B H -0.4636 0.4596 0.2016 0.068 Uiso 1 1 calc R A 1
H7C H -0.3967 0.4877 0.1483 0.068 Uiso 1 1 calc R A 1
C8 C -0.1618(2) 0.5688(2) 0.22634(14) 0.0441(7) Uani 1 1 d . A 1
H8A H -0.0915 0.5704 0.2537 0.066 Uiso 1 1 calc R A 1
H8B H -0.174 0.6262 0.2347 0.066 Uiso 1 1 calc R A 1
H8C H -0.1615 0.545 0.1777 0.066 Uiso 1 1 calc R A 1
C9 C -0.2511(3) 0.39095(19) 0.22048(15) 0.0528(8) Uani 1 1 d . A 1
H9A H -0.1836 0.3869 0.2476 0.079 Uiso 1 1 calc R A 1
H9B H -0.2454 0.3782 0.1722 0.079 Uiso 1 1 calc R A 1
H9C H -0.3123 0.3504 0.2256 0.079 Uiso 1 1 calc R A 1
C10 C -0.1903(2) 0.43854(19) 0.42624(14) 0.0405(7) Uani 1 1 d . A 1
H10A H -0.1327 0.4886 0.4512 0.061 Uiso 1 1 calc R A 1
H10B H -0.1624 0.4012 0.391 0.061 Uiso 1 1 calc R A 1
H10C H -0.2136 0.4084 0.4582 0.061 Uiso 1 1 calc R A 1
C11 C -0.4132(2) 0.37136(18) 0.33918(15) 0.0454(7) Uani 1 1 d . A 1
H11A H -0.4781 0.3845 0.3163 0.068 Uiso 1 1 calc R A 1
H11B H -0.4332 0.3422 0.3725 0.068 Uiso 1 1 calc R A 1
H11C H -0.3826 0.3348 0.305 0.068 Uiso 1 1 calc R A 1
C12 C -0.3719(2) 0.52892(18) 0.45557(13) 0.0373(6) Uani 1 1 d . A 1
H12A H -0.4346 0.5475 0.4359 0.056 Uiso 1 1 calc R A 1
H12B H -0.3178 0.5782 0.486 0.056 Uiso 1 1 calc R A 1
H12C H -0.3958 0.4906 0.4817 0.056 Uiso 1 1 calc R A 1
C13 C 0.0604(2) 0.54062(16) 0.35592(12) 0.0295(6) Uani 1 1 d . A 1
C14 C 0.12797(18) 0.48330(15) 0.32553(12) 0.0245(5) Uani 1 1 d . A 1
C15 C 0.0664(2) 0.39125(17) 0.30981(17) 0.0467(8) Uani 1 1 d . A 1
H15A H -0.0041 0.3812 0.2783 0.056 Uiso 1 1 calc R A 1
H15B H 0.0516 0.3796 0.3526 0.056 Uiso 1 1 calc R A 1
C16 C 0.1370(2) 0.33245(18) 0.27647(17) 0.0502(8) Uani 1 1 d . A 1
H16 H 0.0976 0.2722 0.2653 0.06 Uiso 1 1 calc R A 1
C17 C 0.2444(2) 0.34756(19) 0.32542(15) 0.0446(7) Uani 1 1 d . A 1
H17A H 0.2307 0.3355 0.3682 0.054 Uiso 1 1 calc R A 1
H17B H 0.2892 0.3093 0.3044 0.054 Uiso 1 1 calc R A 1
C18 C 0.3039(2) 0.43767(18) 0.34118(14) 0.0405(7) Uani 1 1 d . A 1
H18 H 0.3747 0.4472 0.3733 0.049 Uiso 1 1 calc R A 1
C19 C 0.2353(2) 0.49628(19) 0.37530(14) 0.0403(7) Uani 1 1 d . A 1
H19A H 0.2755 0.5558 0.3878 0.048 Uiso 1 1 calc R A 1
H19B H 0.2202 0.4836 0.4177 0.048 Uiso 1 1 calc R A 1
C20 C 0.1501(3) 0.50160(19) 0.25967(14) 0.0442(7) Uani 1 1 d . A 1
H20A H 0.1889 0.5612 0.2699 0.053 Uiso 1 1 calc R A 1
H20B H 0.0804 0.4925 0.2276 0.053 Uiso 1 1 calc R A 1
C21 C 0.2196(3) 0.4425(2) 0.22703(15) 0.0485(8) Uani 1 1 d . A 1
H21 H 0.2349 0.4545 0.184 0.058 Uiso 1 1 calc R A 1
C22 C 0.1588(3) 0.3522(2) 0.21037(15) 0.0580(10) Uani 1 1 d . A 1
H22A H 0.2022 0.3139 0.1877 0.07 Uiso 1 1 calc R A 1
H22B H 0.0889 0.343 0.1785 0.07 Uiso 1 1 calc R A 1
C23 C 0.3261(2) 0.4566(2) 0.27629(17) 0.0511(8) Uani 1 1 d . A 1
H23A H 0.3663 0.516 0.2872 0.061 Uiso 1 1 calc R A 1
H23B H 0.3717 0.4194 0.2547 0.061 Uiso 1 1 calc R A 1
C24 C -0.5268(2) 0.71716(16) 0.40711(13) 0.0318(6) Uani 1 1 d . A 1
C25 C -0.59870(19) 0.76661(15) 0.44197(12) 0.0257(5) Uani 1 1 d . A 1
C26 C -0.5506(2) 0.86162(17) 0.45638(16) 0.0420(7) Uani 1 1 d . A 1
H26A H -0.4768 0.8773 0.4853 0.05 Uiso 1 1 calc R A 1
H26B H -0.545 0.8748 0.4128 0.05 Uiso 1 1 calc R A 1
C27 C -0.6261(2) 0.91179(17) 0.49365(17) 0.0457(8) Uani 1 1 d . A 1
H27 H -0.5958 0.9737 0.5036 0.055 Uiso 1 1 calc R A 1
C28 C -0.7396(2) 0.88806(18) 0.44856(15) 0.0412(7) Uani 1 1 d . A 1
H28A H -0.7874 0.9217 0.4717 0.049 Uiso 1 1 calc R A 1
H28B H -0.7352 0.9004 0.4046 0.049 Uiso 1 1 calc R A 1
C29 C -0.7863(2) 0.79455(17) 0.43537(14) 0.0375(6) Uani 1 1 d . A 1
H29 H -0.8611 0.7788 0.4066 0.045 Uiso 1 1 calc R A 1
C30 C -0.7126(2) 0.74415(18) 0.39700(14) 0.0395(7) Uani 1 1 d . A 1
H30A H -0.7436 0.6828 0.3859 0.047 Uiso 1 1 calc R A 1
H30B H -0.7081 0.7578 0.3536 0.047 Uiso 1 1 calc R A 1
C31 C -0.6049(2) 0.74705(18) 0.51002(13) 0.0373(6) Uani 1 1 d . A 1
H31A H -0.6342 0.6859 0.5013 0.045 Uiso 1 1 calc R A 1
H31B H -0.5312 0.7623 0.539 0.045 Uiso 1 1 calc R A 1
C32 C -0.6788(2) 0.79774(19) 0.54667(14) 0.0440(7) Uani 1 1 d . A 1
H32 H -0.6836 0.7849 0.5909 0.053 Uiso 1 1 calc R A 1
C33 C -0.6327(3) 0.8911(2) 0.56089(15) 0.0534(9) Uani 1 1 d . A 1
H33A H -0.5592 0.9071 0.5902 0.064 Uiso 1 1 calc R A 1
H33B H -0.6798 0.924 0.5856 0.064 Uiso 1 1 calc R A 1
C34 C -0.7915(2) 0.77403(19) 0.50206(15) 0.0439(7) Uani 1 1 d . A 1
H34A H -0.8219 0.7129 0.4925 0.053 Uiso 1 1 calc R A 1
H34B H -0.8401 0.8055 0.5265 0.053 Uiso 1 1 calc R A 1
Li1B Li 0.1466(3) 0.8596(3) 0.1266(2) 0.0342(10) Uani 1 1 d . B 2
Li2B Li 0.3433(3) 0.8717(3) 0.1316(2) 0.0329(10) Uani 1 1 d . B 2
N1B N 0.22372(16) 0.76391(12) 0.09563(10) 0.0265(5) Uani 1 1 d . B 2
N2B N 0.26495(16) 0.96647(12) 0.16307(10) 0.0286(5) Uani 1 1 d . B 2
N3B N -0.02103(19) 0.83044(16) 0.10534(12) 0.0447(6) Uani 1 1 d . B 2
N4B N 0.50975(18) 0.91059(15) 0.14294(12) 0.0421(6) Uani 1 1 d . B 2
Si1B Si 0.22429(5) 0.72654(4) 0.01082(3) 0.02759(17) Uani 1 1 d . B 2
Si2B Si 0.20080(6) 0.69859(4) 0.14526(4) 0.02971(17) Uani 1 1 d . B 2
Si3B Si 0.24419(6) 1.02661(5) 0.11023(4) 0.03375(18) Uani 1 1 d . B 2
Si4B Si 0.30370(6) 1.00568(5) 0.24957(4) 0.03202(18) Uani 1 1 d . B 2
C1B C 0.2695(2) 0.62402(17) -0.01545(14) 0.0391(7) Uani 1 1 d . B 2
H1B1 H 0.3407 0.6293 0.0126 0.059 Uiso 1 1 calc R B 2
H1B2 H 0.275 0.6107 -0.0638 0.059 Uiso 1 1 calc R B 2
H1B3 H 0.2163 0.5787 -0.0088 0.059 Uiso 1 1 calc R B 2
C2B C 0.0882(2) 0.7074(2) -0.04643(14) 0.0442(7) Uani 1 1 d . B 2
H2B1 H 0.0349 0.667 -0.0344 0.066 Uiso 1 1 calc R B 2
H2B2 H 0.0941 0.6844 -0.0942 0.066 Uiso 1 1 calc R B 2
H2B3 H 0.0644 0.7608 -0.0406 0.066 Uiso 1 1 calc R B 2
C3B C 0.3208(2) 0.80444(18) -0.01609(14) 0.0388(7) Uani 1 1 d . B 2
H3B1 H 0.3934 0.8165 0.0124 0.058 Uiso 1 1 calc R B 2
H3B2 H 0.2948 0.8569 -0.0105 0.058 Uiso 1 1 calc R B 2
H3B3 H 0.3243 0.7805 -0.0642 0.058 Uiso 1 1 calc R B 2
C4B C 0.3302(2) 0.6754(2) 0.18480(16) 0.0473(7) Uani 1 1 d . B 2
H4B1 H 0.3666 0.6495 0.1486 0.071 Uiso 1 1 calc R B 2
H4B2 H 0.3131 0.6364 0.2116 0.071 Uiso 1 1 calc R B 2
H4B3 H 0.3784 0.7281 0.2148 0.071 Uiso 1 1 calc R B 2
C5B C 0.1037(2) 0.59385(18) 0.10090(15) 0.0473(7) Uani 1 1 d . B 2
H5B1 H 0.131 0.5634 0.0618 0.071 Uiso 1 1 calc R B 2
H5B2 H 0.032 0.6033 0.0848 0.071 Uiso 1 1 calc R B 2
H5B3 H 0.0975 0.5603 0.133 0.071 Uiso 1 1 calc R B 2
C6B C 0.1362(2) 0.74793(19) 0.21761(14) 0.0440(7) Uani 1 1 d . B 2
H6B1 H 0.182 0.8034 0.2441 0.066 Uiso 1 1 calc R B 2
H6B2 H 0.1287 0.7114 0.2474 0.066 Uiso 1 1 calc R B 2
H6B3 H 0.0641 0.7547 0.1991 0.066 Uiso 1 1 calc R B 2
C7B C 0.3675(3) 1.0608(2) 0.07579(17) 0.0553(8) Uani 1 1 d . B 2
H7B1 H 0.4277 1.0927 0.1139 0.083 Uiso 1 1 calc R B 2
H7B2 H 0.351 1.0966 0.0469 0.083 Uiso 1 1 calc R B 2
H7B3 H 0.3881 1.0109 0.0485 0.083 Uiso 1 1 calc R B 2
C8B C 0.1338(2) 0.9665(2) 0.03373(15) 0.0479(8) Uani 1 1 d . B 2
H8B1 H 0.0671 0.9471 0.0491 0.072 Uiso 1 1 calc R B 2
H8B2 H 0.1568 0.9176 0.0068 0.072 Uiso 1 1 calc R B 2
H8B3 H 0.1197 1.0034 0.0054 0.072 Uiso 1 1 calc R B 2
C9B C 0.1984(3) 1.12606(19) 0.14827(17) 0.0576(9) Uani 1 1 d . B 2
H9B1 H 0.1337 1.1122 0.1673 0.086 Uiso 1 1 calc R B 2
H9B2 H 0.1807 1.1529 0.1126 0.086 Uiso 1 1 calc R B 2
H9B3 H 0.2568 1.1649 0.1847 0.086 Uiso 1 1 calc R B 2
C10B C 0.3897(3) 1.11624(19) 0.28305(17) 0.0565(9) Uani 1 1 d . B 2
H10D H 0.3507 1.1548 0.2667 0.085 Uiso 1 1 calc R B 2
H10E H 0.4584 1.1179 0.2666 0.085 Uiso 1 1 calc R B 2
H10F H 0.4049 1.1337 0.3332 0.085 Uiso 1 1 calc R B 2
C11B C 0.1844(3) 1.0062(2) 0.29374(16) 0.0535(8) Uani 1 1 d . B 2
H11D H 0.1374 1.0398 0.2769 0.08 Uiso 1 1 calc R B 2
H11E H 0.2106 1.031 0.3432 0.08 Uiso 1 1 calc R B 2
H11F H 0.143 0.9482 0.2842 0.08 Uiso 1 1 calc R B 2
C12B C 0.3888(2) 0.94030(19) 0.28512(14) 0.0427(7) Uani 1 1 d . B 2
H12D H 0.3492 0.8811 0.2701 0.064 Uiso 1 1 calc R B 2
H12E H 0.4042 0.961 0.3353 0.064 Uiso 1 1 calc R B 2
H12F H 0.4575 0.9447 0.2686 0.064 Uiso 1 1 calc R B 2
C13B C -0.1056(2) 0.78907(18) 0.08015(14) 0.0363(6) Uani 1 1 d . B 2
C14B C -0.21273(19) 0.73244(16) 0.04733(12) 0.0290(6) Uani 1 1 d . B 2
C15B C -0.3046(2) 0.77315(16) 0.07279(14) 0.0337(6) Uani 1 1 d . B 2
H15C H -0.2949 0.7854 0.1231 0.04 Uiso 1 1 calc R B 2
H15D H -0.3021 0.8271 0.0616 0.04 Uiso 1 1 calc R B 2
C16B C -0.4141(2) 0.71284(16) 0.03851(13) 0.0329(6) Uani 1 1 d . B 2
H16B H -0.4737 0.7393 0.055 0.039 Uiso 1 1 calc R B 2
C17B C -0.4183(2) 0.63029(17) 0.05669(14) 0.0384(6) Uani 1 1 d . B 2
H17C H -0.4089 0.6416 0.1069 0.046 Uiso 1 1 calc R B 2
H17D H -0.4899 0.5914 0.0352 0.046 Uiso 1 1 calc R B 2
C18B C -0.3280(2) 0.58976(17) 0.03112(14) 0.0381(6) Uani 1 1 d . B 2
H18B H -0.3312 0.5354 0.0427 0.046 Uiso 1 1 calc R B 2
C19B C -0.2175(2) 0.64883(17) 0.06552(14) 0.0371(6) Uani 1 1 d . B 2
H19C H -0.1587 0.6222 0.0496 0.045 Uiso 1 1 calc R B 2
H19D H -0.2072 0.66 0.1158 0.045 Uiso 1 1 calc R B 2
C20B C -0.2281(2) 0.71451(19) -0.03090(13) 0.0390(7) Uani 1 1 d . B 2
H20C H -0.2251 0.768 -0.0429 0.047 Uiso 1 1 calc R B 2
H20D H -0.1692 0.6886 -0.0477 0.047 Uiso 1 1 calc R B 2
C21B C -0.3387(2) 0.65427(18) -0.06442(13) 0.0370(6) Uani 1 1 d . B 2
H21B H -0.3492 0.6422 -0.1153 0.044 Uiso 1 1 calc R B 2
C22B C -0.4290(2) 0.69550(17) -0.03898(14) 0.0373(6) Uani 1 1 d . B 2
H22C H -0.4263 0.7491 -0.0507 0.045 Uiso 1 1 calc R B 2
H22D H -0.5009 0.6576 -0.0615 0.045 Uiso 1 1 calc R B 2
C23B C -0.3424(2) 0.57187(18) -0.04625(14) 0.0424(7) Uani 1 1 d . B 2
H23C H -0.4131 0.5322 -0.0689 0.051 Uiso 1 1 calc R B 2
H23D H -0.2837 0.5454 -0.0627 0.051 Uiso 1 1 calc R B 2
C24B C 0.5915(2) 0.95845(17) 0.16238(13) 0.0343(6) Uani 1 1 d . B 2
C25B C 0.69407(19) 1.02202(16) 0.18952(12) 0.0282(5) Uiso 0.5 1 d P B 2
C26B C 0.7142(4) 1.0499(3) 0.2689(3) 0.0357(12) Uiso 0.5 1 d P B 2
H26C H 0.6516 1.0716 0.2842 0.043 Uiso 0.5 1 calc PR B 2
H26D H 0.7201 1.0005 0.2855 0.043 Uiso 0.5 1 calc PR B 2
C27B C 0.8187(6) 1.1189(5) 0.2999(4) 0.045(2) Uiso 0.5 1 d P B 2
H27B H 0.8315 1.1371 0.351 0.054 Uiso 0.5 1 calc PR B 2
C28B C 0.6854(4) 1.1027(3) 0.1659(3) 0.0376(13) Uiso 0.5 1 d P B 2
H28C H 0.6756 1.0879 0.1154 0.045 Uiso 0.5 1 calc PR B 2
H28D H 0.6212 1.1236 0.1794 0.045 Uiso 0.5 1 calc PR B 2
C29B C 0.7898(6) 1.1728(5) 0.1992(4) 0.045(2) Uiso 0.5 1 d P B 2
H29B H 0.785 1.2244 0.1846 0.054 Uiso 0.5 1 calc PR B 2
C30B C 0.7920(4) 0.9889(3) 0.1667(3) 0.0368(12) Uiso 0.5 1 d P B 2
H30C H 0.7847 0.9786 0.1166 0.044 Uiso 0.5 1 calc PR B 2
H30D H 0.7923 0.9343 0.1764 0.044 Uiso 0.5 1 calc PR B 2
C31B C 0.9134(7) 1.0593(6) 0.2080(5) 0.052(3) Uiso 0.5 1 d P B 2
H31C H 0.9793 1.0383 0.1966 0.063 Uiso 0.5 1 calc PR B 2
C32B C 0.9133(6) 1.0834(5) 0.2741(4) 0.050(2) Uiso 0.5 1 d P B 2
H32A H 0.9809 1.127 0.2965 0.059 Uiso 0.5 1 calc PR B 2
H32B H 0.9186 1.0342 0.2912 0.059 Uiso 0.5 1 calc PR B 2
C33B C 0.8857(7) 1.1329(5) 0.1723(4) 0.051(2) Uiso 0.5 1 d P B 2
H33C H 0.952 1.1783 0.1823 0.061 Uiso 0.5 1 calc PR B 2
H33D H 0.8651 1.1076 0.122 0.061 Uiso 0.5 1 calc PR B 2
C34B C 0.8102(7) 1.1929(5) 0.2717(4) 0.046(2) Uiso 0.5 1 d P B 2
H34C H 0.7511 1.2184 0.2886 0.056 Uiso 0.5 1 calc PR B 2
H34D H 0.879 1.2362 0.2903 0.056 Uiso 0.5 1 calc PR B 2
C25C C 0.69407(19) 1.02202(16) 0.18952(12) 0.0282(5) Uiso 0.5 1 d P C 3
C26C C 0.7724(5) 0.9877(4) 0.2332(3) 0.0447(14) Uiso 0.5 1 d P C 3
H26E H 0.7862 0.9347 0.2048 0.054 Uiso 0.5 1 calc PR C 3
H26F H 0.7395 0.9752 0.2711 0.054 Uiso 0.5 1 calc PR C 3
C27C C 0.8816(7) 1.0548(5) 0.2630(4) 0.053(2) Uiso 0.5 1 d P C 3
H27C H 0.9389 1.0352 0.2892 0.064 Uiso 0.5 1 calc PR C 3
C28C C 0.6705(5) 1.1020(4) 0.2336(3) 0.0473(15) Uiso 0.5 1 d P C 3
H28E H 0.637 1.0896 0.2712 0.057 Uiso 0.5 1 calc PR C 3
H28F H 0.6186 1.1232 0.2056 0.057 Uiso 0.5 1 calc PR C 3
C29C C 0.7789(6) 1.1713(5) 0.2642(4) 0.050(2) Uiso 0.5 1 d P C 3
H29C H 0.767 1.2256 0.293 0.06 Uiso 0.5 1 calc PR C 3
C30C C 0.7425(4) 1.0382(4) 0.1294(3) 0.0411(13) Uiso 0.5 1 d P C 3
H30E H 0.6911 1.0587 0.1005 0.049 Uiso 0.5 1 calc PR C 3
H30F H 0.7565 0.9853 0.1009 0.049 Uiso 0.5 1 calc PR C 3
C31C C 0.8514(7) 1.1062(5) 0.1590(4) 0.058(2) Uiso 0.5 1 d P C 3
H31D H 0.8859 1.1178 0.1208 0.07 Uiso 0.5 1 calc PR C 3
C32C C 0.9092(7) 1.0686(6) 0.1922(4) 0.047(2) Uiso 0.5 1 d P C 3
H32C H 0.9856 1.1006 0.2023 0.057 Uiso 0.5 1 calc PR C 3
H32D H 0.9063 1.0122 0.1607 0.057 Uiso 0.5 1 calc PR C 3
C33C C 0.8270(7) 1.1814(5) 0.1989(4) 0.045(2) Uiso 0.5 1 d P C 3
H33E H 0.7739 1.1999 0.1695 0.054 Uiso 0.5 1 calc PR C 3
H33F H 0.8944 1.2265 0.2145 0.054 Uiso 0.5 1 calc PR C 3
C34C C 0.8540(7) 1.1334(5) 0.3029(4) 0.050(2) Uiso 0.5 1 d P C 3
H34E H 0.8208 1.1208 0.3407 0.06 Uiso 0.5 1 calc PR C 3
H34F H 0.9226 1.1763 0.3239 0.06 Uiso 0.5 1 calc PR C 3
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N2 105.10(19) . . ?
N1 Li1 N3 142.1(2) . . ?
N2 Li1 N3 112.8(2) . . ?
N2 Li2 N1 105.87(19) . . ?
N2 Li2 N4 138.0(2) . . ?
N1 Li2 N4 115.7(2) . . ?
Si2 N1 Si1 121.44(12) . . ?
Si2 N1 Li1 105.59(15) . . ?
Si1 N1 Li1 124.09(16) . . ?
Si2 N1 Li2 117.75(16) . . ?
Si1 N1 Li2 104.66(16) . . ?
Li1 N1 Li2 74.55(18) . . ?
Si3 N2 Si4 124.10(12) . . ?
Si3 N2 Li2 116.42(16) . . ?
Si4 N2 Li2 109.08(15) . . ?
Si3 N2 Li1 105.68(15) . . ?
Si4 N2 Li1 116.70(16) . . ?
Li2 N2 Li1 74.42(17) . . ?
C13 N3 Li1 155.7(2) . . ?
C24 N4 Li2 156.8(3) . . ?
N1 Si1 C3 113.06(13) . . ?
N1 Si1 C2 114.72(11) . . ?
C3 Si1 C2 106.84(15) . . ?
N1 Si1 C1 111.61(12) . . ?
C3 Si1 C1 106.03(16) . . ?
C2 Si1 C1 103.80(14) . . ?
N1 Si2 C4 115.76(12) . . ?
N1 Si2 C6 109.88(11) . . ?
C4 Si2 C6 105.56(13) . . ?
N1 Si2 C5 113.33(11) . . ?
C4 Si2 C5 105.88(13) . . ?
C6 Si2 C5 105.68(13) . . ?
N2 Si3 C7 112.74(11) . . ?
N2 Si3 C9 115.29(12) . . ?
C7 Si3 C9 105.94(15) . . ?
N2 Si3 C8 111.53(12) . . ?
C7 Si3 C8 106.29(13) . . ?
C9 Si3 C8 104.29(14) . . ?
N2 Si4 C10 113.19(11) . . ?
N2 Si4 C11 116.08(12) . . ?
C10 Si4 C11 105.29(13) . . ?
N2 Si4 C12 109.93(11) . . ?
C10 Si4 C12 106.97(12) . . ?
C11 Si4 C12 104.67(13) . . ?
N3 C13 C14 176.7(3) . . ?
C13 C14 C20 108.0(2) . . ?
C13 C14 C19 110.9(2) . . ?
C20 C14 C19 110.4(2) . . ?
C13 C14 C15 109.4(2) . . ?
C20 C14 C15 110.1(2) . . ?
C19 C14 C15 108.1(2) . . ?
C14 C15 C16 108.6(2) . . ?
C17 C16 C22 109.5(2) . . ?
C17 C16 C15 109.7(2) . . ?
C22 C16 C15 108.7(2) . . ?
C18 C17 C16 109.5(2) . . ?
C17 C18 C23 110.2(2) . . ?
C17 C18 C19 109.4(2) . . ?
C23 C18 C19 109.8(2) . . ?
C18 C19 C14 109.2(2) . . ?
C14 C20 C21 108.9(2) . . ?
C22 C21 C23 109.6(2) . . ?
C22 C21 C20 109.4(3) . . ?
C23 C21 C20 109.8(2) . . ?
C21 C22 C16 109.8(2) . . ?
C21 C23 C18 109.8(2) . . ?
N4 C24 C25 178.4(3) . . ?
C24 C25 C30 110.6(2) . . ?
C24 C25 C31 108.4(2) . . ?
C30 C25 C31 110.3(2) . . ?
C24 C25 C26 109.4(2) . . ?
C30 C25 C26 108.8(2) . . ?
C31 C25 C26 109.3(2) . . ?
C27 C26 C25 108.4(2) . . ?
C28 C27 C33 109.8(2) . . ?
C28 C27 C26 109.8(2) . . ?
C33 C27 C26 109.1(2) . . ?
C29 C28 C27 109.0(2) . . ?
C34 C29 C28 110.7(2) . . ?
C34 C29 C30 109.4(2) . . ?
C28 C29 C30 108.6(2) . . ?
C25 C30 C29 109.4(2) . . ?
C32 C31 C25 109.0(2) . . ?
C33 C32 C34 109.3(2) . . ?
C33 C32 C31 109.7(2) . . ?
C34 C32 C31 109.6(2) . . ?
C32 C33 C27 109.9(2) . . ?
C29 C34 C32 110.3(2) . . ?
N2B Li1B N1B 105.9(2) . . ?
N2B Li1B N3B 136.2(2) . . ?
N1B Li1B N3B 117.5(2) . . ?
N2B Li2B N1B 105.19(19) . . ?
N2B Li2B N4B 114.8(2) . . ?
N1B Li2B N4B 140.0(2) . . ?
Si1B N1B Si2B 122.28(12) . . ?
Si1B N1B Li1B 118.37(16) . . ?
Si2B N1B Li1B 106.93(16) . . ?
Si1B N1B Li2B 105.52(16) . . ?
Si2B N1B Li2B 120.32(16) . . ?
Li1B N1B Li2B 74.28(18) . . ?
Si3B N2B Si4B 124.02(12) . . ?
Si3B N2B Li1B 106.82(16) . . ?
Si4B N2B Li1B 116.56(16) . . ?
Si3B N2B Li2B 117.00(16) . . ?
Si4B N2B Li2B 107.57(16) . . ?
Li1B N2B Li2B 74.65(18) . . ?
C13B N3B Li1B 155.7(3) . . ?
C24B N4B Li2B 154.5(2) . . ?
N1B Si1B C2B 114.00(11) . . ?
N1B Si1B C1B 115.22(11) . . ?
C2B Si1B C1B 104.85(13) . . ?
N1B Si1B C3B 110.27(11) . . ?
C2B Si1B C3B 106.40(13) . . ?
C1B Si1B C3B 105.37(12) . . ?
N1B Si2B C6B 110.73(12) . . ?
N1B Si2B C5B 115.53(12) . . ?
C6B Si2B C5B 103.74(14) . . ?
N1B Si2B C4B 112.25(12) . . ?
C6B Si2B C4B 106.95(13) . . ?
C5B Si2B C4B 106.98(14) . . ?
N2B Si3B C7B 113.43(12) . . ?
N2B Si3B C8B 110.70(12) . . ?
C7B Si3B C8B 106.27(15) . . ?
N2B Si3B C9B 115.61(12) . . ?
C7B Si3B C9B 105.64(15) . . ?
C8B Si3B C9B 104.38(14) . . ?
N2B Si4B C12B 111.18(12) . . ?
N2B Si4B C10B 115.91(13) . . ?
C12B Si4B C10B 104.27(14) . . ?
N2B Si4B C11B 112.45(13) . . ?
C12B Si4B C11B 106.40(14) . . ?
C10B Si4B C11B 105.88(15) . . ?
N3B C13B C14B 177.5(3) . . ?
C13B C14B C20B 109.4(2) . . ?
C13B C14B C15B 110.6(2) . . ?
C20B C14B C15B 109.3(2) . . ?
C13B C14B C19B 108.9(2) . . ?
C20B C14B C19B 109.5(2) . . ?
C15B C14B C19B 109.1(2) . . ?
C16B C15B C14B 109.3(2) . . ?
C15B C16B C17B 109.7(2) . . ?
C15B C16B C22B 109.4(2) . . ?
C17B C16B C22B 109.9(2) . . ?
C18B C17B C16B 109.3(2) . . ?
C23B C18B C17B 110.0(2) . . ?
C23B C18B C19B 109.5(2) . . ?
C17B C18B C19B 109.8(2) . . ?
C18B C19B C14B 109.0(2) . . ?
C21B C20B C14B 108.9(2) . . ?
C23B C21B C20B 109.6(2) . . ?
C23B C21B C22B 109.9(2) . . ?
C20B C21B C22B 109.4(2) . . ?
C16B C22B C21B 109.4(2) . . ?
C18B C23B C21B 109.5(2) . . ?
N4B C24B C25B 177.5(3) . . ?
C24B C25B C30B 112.6(3) . . ?
C24B C25B C26B 109.1(3) . . ?
C30B C25B C26B 108.8(3) . . ?
C24B C25B C28B 109.8(3) . . ?
C30B C25B C28B 109.2(3) . . ?
C26B C25B C28B 107.2(3) . . ?
C27B C26B C25B 111.2(4) . . ?
C34B C27B C32B 106.4(6) . . ?
C34B C27B C26B 108.7(6) . . ?
C32B C27B C26B 107.8(6) . . ?
C29B C28B C25B 110.0(4) . . ?
C34B C29B C28B 111.6(7) . . ?
C34B C29B C33B 108.3(6) . . ?
C28B C29B C33B 104.9(6) . . ?
C25B C30B C31B 111.7(4) . . ?
C32B C31B C33B 110.8(7) . . ?
C32B C31B C30B 108.4(7) . . ?
C33B C31B C30B 93.8(6) . . ?
C31B C32B C27B 120.2(7) . . ?
C29B C33B C31B 112.3(6) . . ?
C29B C34B C27B 115.3(7) . . ?
C34C C27C C26C 106.8(6) . . ?
C34C C27C C32C 108.0(6) . . ?
C26C C27C C32C 98.7(6) . . ?
C34C C29C C28C 106.3(7) . . ?
C34C C29C C33C 107.4(6) . . ?
C28C C29C C33C 104.4(6) . . ?
C32C C31C C33C 115.9(8) . . ?
C32C C31C C30C 102.0(7) . . ?
C33C C31C C30C 108.0(7) . . ?
C31C C32C C27C 120.3(7) . . ?
C31C C33C C29C 114.2(6) . . ?
C29C C34C C27C 116.4(7) . . ?
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
Li1 N1 2.028(4) . ?
Li1 N2 2.054(5) . ?
Li1 N3 2.084(4) . ?
Li2 N2 2.021(4) . ?
Li2 N1 2.040(5) . ?
Li2 N4 2.052(4) . ?
N1 Si2 1.697(2) . ?
N1 Si1 1.704(2) . ?
N2 Si3 1.6945(19) . ?
N2 Si4 1.702(2) . ?
N3 C13 1.142(3) . ?
N4 C24 1.139(3) . ?
Si1 C3 1.876(3) . ?
Si1 C2 1.879(3) . ?
Si1 C1 1.887(3) . ?
Si2 C4 1.879(3) . ?
Si2 C6 1.883(3) . ?
Si2 C5 1.882(3) . ?
Si3 C7 1.874(3) . ?
Si3 C9 1.879(3) . ?
Si3 C8 1.887(3) . ?
Si4 C10 1.879(3) . ?
Si4 C11 1.880(3) . ?
Si4 C12 1.885(2) . ?
C13 C14 1.478(3) . ?
C14 C20 1.524(3) . ?
C14 C19 1.533(3) . ?
C14 C15 1.536(4) . ?
C15 C16 1.544(4) . ?
C16 C17 1.519(4) . ?
C16 C22 1.538(5) . ?
C17 C18 1.499(4) . ?
C18 C23 1.510(4) . ?
C18 C19 1.530(3) . ?
C20 C21 1.532(3) . ?
C21 C22 1.505(5) . ?
C21 C23 1.516(4) . ?
C24 C25 1.477(3) . ?
C25 C30 1.533(3) . ?
C25 C31 1.535(3) . ?
C25 C26 1.541(3) . ?
C26 C27 1.542(4) . ?
C27 C28 1.528(4) . ?
C27 C33 1.527(4) . ?
C28 C29 1.518(4) . ?
C29 C34 1.513(4) . ?
C29 C30 1.535(3) . ?
C31 C32 1.525(3) . ?
C32 C33 1.512(4) . ?
C32 C34 1.516(4) . ?
Li1B N2B 2.023(5) . ?
Li1B N1B 2.037(4) . ?
Li1B N3B 2.059(5) . ?
Li2B N2B 2.037(4) . ?
Li2B N1B 2.041(5) . ?
Li2B N4B 2.065(5) . ?
N1B Si1B 1.700(2) . ?
N1B Si2B 1.705(2) . ?
N2B Si3B 1.696(2) . ?
N2B Si4B 1.699(2) . ?
N3B C13B 1.141(3) . ?
N4B C24B 1.145(3) . ?
Si1B C2B 1.878(3) . ?
Si1B C1B 1.881(3) . ?
Si1B C3B 1.885(3) . ?
Si2B C6B 1.879(3) . ?
Si2B C5B 1.882(3) . ?
Si2B C4B 1.882(3) . ?
Si3B C7B 1.875(3) . ?
Si3B C8B 1.878(3) . ?
Si3B C9B 1.880(3) . ?
Si4B C12B 1.880(3) . ?
Si4B C10B 1.880(3) . ?
Si4B C11B 1.879(3) . ?
C13B C14B 1.474(4) . ?
C14B C20B 1.540(3) . ?
C14B C15B 1.541(3) . ?
C14B C19B 1.542(4) . ?
C15B C16B 1.523(3) . ?
C16B C17B 1.525(4) . ?
C16B C22B 1.527(4) . ?
C17B C18B 1.523(4) . ?
C18B C23B 1.524(4) . ?
C18B C19B 1.526(4) . ?
C20B C21B 1.531(4) . ?
C21B C23B 1.523(4) . ?
C21B C22B 1.528(4) . ?
C24B C25B 1.467(4) . ?
C25B C30B 1.534(5) . ?
C25B C26B 1.552(6) . ?
C25B C28B 1.574(6) . ?
C26B C27B 1.535(9) . ?
C27B C34B 1.521(11) . ?
C27B C32B 1.534(10) . ?
C28B C29B 1.549(9) . ?
C29B C34B 1.419(10) . ?
C29B C33B 1.591(10) . ?
C30B C31B 1.725(10) . ?
C31B C32B 1.318(11) . ?
C31B C33B 1.661(11) . ?
C26C C27C 1.558(10) . ?
C27C C34C 1.490(11) . ?
C27C C32C 1.616(11) . ?
C28C C29C 1.570(10) . ?
C29C C34C 1.492(11) . ?
C29C C33C 1.593(10) . ?
C30C C31C 1.562(10) . ?
C31C C32C 1.287(11) . ?
C31C C33C 1.428(10) . ?
