#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010744.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_7010744
loop_
_publ_author_name
'Stender, Matthias'
'Wright, Robert J.'
'Eichler, Barrett E.'
'Prust, Jörg'
'Olmstead, Marilyn M.'
'Roesky, Herbert W.'
'Power, Philip P.'
_publ_section_title
;
 The synthesis and structure of lithium derivatives of the sterically
 encumbered β-diketiminate ligand [{(2,6-Pri2H3C6)N(CH3)C}2CH]--, and
 a modified synthesis of the aminoimine precursor
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3465
_journal_paper_doi               10.1039/b103149j
_journal_year                    2001
_chemical_formula_sum            'C29 H39.5 Li N2'
_chemical_formula_weight         423.07
_chemical_name_common            (NacNacLi)2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.765(3)
_cell_angle_beta                 91.189(3)
_cell_angle_gamma                102.979(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4708(14)
_cell_length_b                   14.0455(16)
_cell_length_c                   15.1235(17)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.38
_cell_volume                     2580.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9315
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9865
_exptl_absorpt_process_details
;
SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0118(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0769
_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)+(0.1223P)²+0.1214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2406
_reflns_number_gt                4630
_reflns_number_total             9315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103149j.txt
_cod_data_source_block           be46
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H39.50 Li N2'
_cod_database_code               7010744
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 0.5954(5) 0.8972(5) 0.3971(4) 0.0463(16) Uani 1 1 d . . .
N1 N 0.6451(2) 0.81020(19) 0.31946(17) 0.0328(7) Uani 1 1 d . . .
N2 N 0.5921(2) 1.0060(2) 0.3225(2) 0.0378(7) Uani 1 1 d . . .
C1 C 0.6609(3) 0.8331(2) 0.2354(2) 0.0423(9) Uani 1 1 d . . .
C2 C 0.6334(3) 0.9159(2) 0.1968(2) 0.0416(9) Uani 1 1 d . . .
H2A H 0.6386 0.9184 0.1343 0.050 Uiso 1 1 calc R . .
C3 C 0.6001(3) 0.9940(3) 0.2361(2) 0.0385(9) Uani 1 1 d . . .
C4 C 0.7121(5) 0.7706(3) 0.1749(2) 0.0809(17) Uani 1 1 d . . .
H4A H 0.6702 0.7027 0.1766 0.121 Uiso 1 1 calc R . .
H4B H 0.7883 0.7741 0.1945 0.121 Uiso 1 1 calc R . .
H4C H 0.7111 0.7943 0.1143 0.121 Uiso 1 1 calc R . .
C5 C 0.5709(3) 1.0688(3) 0.1734(3) 0.0513(10) Uani 1 1 d . . .
H5A H 0.6182 1.1333 0.1871 0.077 Uiso 1 1 calc R . .
H5B H 0.4937 1.0715 0.1806 0.077 Uiso 1 1 calc R . .
H5C H 0.5820 1.0499 0.1123 0.077 Uiso 1 1 calc R . .
C6 C 0.6784(3) 0.7249(2) 0.3519(2) 0.0315(8) Uani 1 1 d . . .
C7 C 0.7864(3) 0.7332(2) 0.3842(2) 0.0313(8) Uani 1 1 d . . .
C8 C 0.8132(3) 0.6538(2) 0.4260(2) 0.0383(9) Uani 1 1 d . . .
H8A H 0.8859 0.6588 0.4488 0.046 Uiso 1 1 calc R . .
C9 C 0.7355(3) 0.5676(2) 0.4348(2) 0.0428(9) Uani 1 1 d . . .
H9A H 0.7542 0.5143 0.4647 0.051 Uiso 1 1 calc R . .
C10 C 0.6309(3) 0.5589(2) 0.4001(2) 0.0394(9) Uani 1 1 d . . .
H10A H 0.5787 0.4986 0.4050 0.047 Uiso 1 1 calc R . .
C11 C 0.5994(3) 0.6361(2) 0.3580(2) 0.0326(8) Uani 1 1 d . A .
C12 C 0.4840(3) 0.6254(2) 0.3190(2) 0.0325(8) Uani 1 1 d . . .
C13A C 0.4860(5) 0.6070(5) 0.2204(4) 0.0318(15) Uiso 0.50 1 d P A 1
H13A H 0.5622 0.6131 0.2024 0.048 Uiso 0.50 1 calc PR A 1
H13B H 0.4540 0.6551 0.1892 0.048 Uiso 0.50 1 calc PR A 1
H13C H 0.4431 0.5411 0.2058 0.048 Uiso 0.50 1 calc PR A 1
C14A C 0.4080(6) 0.5406(5) 0.3641(5) 0.0396(17) Uiso 0.50 1 d P A 1
H14A H 0.4251 0.4789 0.3449 0.059 Uiso 0.50 1 calc PR A 1
H14B H 0.3313 0.5400 0.3480 0.059 Uiso 0.50 1 calc PR A 1
H14C H 0.4186 0.5483 0.4284 0.059 Uiso 0.50 1 calc PR A 1
C13B C 0.4473(6) 0.5351(5) 0.2599(5) 0.0417(18) Uiso 0.50 1 d P A 2
H13D H 0.5045 0.5323 0.2170 0.062 Uiso 0.50 1 calc PR A 2
H13E H 0.3788 0.5381 0.2283 0.062 Uiso 0.50 1 calc PR A 2
H13F H 0.4350 0.4765 0.2961 0.062 Uiso 0.50 1 calc PR A 2
C14B C 0.3892(6) 0.6267(5) 0.3852(5) 0.0393(17) Uiso 0.50 1 d P A 2
H14D H 0.4104 0.6839 0.4248 0.059 Uiso 0.50 1 calc PR A 2
H14E H 0.3760 0.5671 0.4201 0.059 Uiso 0.50 1 calc PR A 2
H14F H 0.3218 0.6299 0.3519 0.059 Uiso 0.50 1 calc PR A 2
C15 C 0.8737(3) 0.8274(2) 0.3742(2) 0.0341(8) Uani 1 1 d . . .
H15A H 0.8468 0.8658 0.3268 0.041 Uiso 1 1 calc R . .
C16 C 0.9837(3) 0.8090(3) 0.3453(3) 0.0544(11) Uani 1 1 d . . .
H16A H 0.9726 0.7686 0.2911 0.082 Uiso 1 1 calc R . .
H16B H 1.0149 0.7752 0.3922 0.082 Uiso 1 1 calc R . .
H16C H 1.0345 0.8716 0.3339 0.082 Uiso 1 1 calc R . .
C17 C 0.8880(4) 0.8893(3) 0.4585(3) 0.0583(12) Uani 1 1 d . . .
H17A H 0.8166 0.9010 0.4755 0.087 Uiso 1 1 calc R . .
H17B H 0.9393 0.9519 0.4485 0.087 Uiso 1 1 calc R . .
H17C H 0.9175 0.8549 0.5060 0.087 Uiso 1 1 calc R . .
C18 C 0.5606(3) 1.0909(3) 0.3565(3) 0.0456(10) Uani 1 1 d . . .
C19 C 0.6385(3) 1.1783(3) 0.3734(3) 0.0445(10) Uani 1 1 d . . .
C20 C 0.6064(4) 1.2547(3) 0.4182(3) 0.0597(12) Uani 1 1 d . . .
H20A H 0.6591 1.3139 0.4304 0.072 Uiso 1 1 calc R . .
C21 C 0.4989(4) 1.2454(3) 0.4449(3) 0.0655(14) Uani 1 1 d . . .
H21A H 0.4784 1.2968 0.4771 0.079 Uiso 1 1 calc R . .
C22 C 0.4227(4) 1.1614(3) 0.4242(3) 0.0624(13) Uani 1 1 d . . .
H22A H 0.3489 1.1555 0.4421 0.075 Uiso 1 1 calc R . .
C23 C 0.4499(3) 1.0836(3) 0.3776(3) 0.0516(11) Uani 1 1 d . . .
C24 C 0.3623(3) 0.9942(3) 0.3499(3) 0.0577(12) Uani 1 1 d . . .
H24A H 0.3958 0.9579 0.3047 0.069 Uiso 1 1 calc R . .
C25 C 0.3341(4) 0.9277(4) 0.4268(3) 0.0738(14) Uani 1 1 d . . .
H25A H 0.4014 0.9120 0.4512 0.111 Uiso 1 1 calc R . .
H25B H 0.2827 0.8674 0.4069 0.111 Uiso 1 1 calc R . .
H25C H 0.2999 0.9603 0.4724 0.111 Uiso 1 1 calc R . .
C26 C 0.2605(3) 1.0185(4) 0.3059(3) 0.0788(16) Uani 1 1 d . . .
H26A H 0.2139 0.9590 0.2795 0.118 Uiso 1 1 calc R . .
H26B H 0.2833 1.0667 0.2598 0.118 Uiso 1 1 calc R . .
H26C H 0.2190 1.0455 0.3504 0.118 Uiso 1 1 calc R . .
C27 C 0.7576(3) 1.1939(3) 0.3425(3) 0.0439(9) Uani 1 1 d . . .
H27A H 0.7624 1.1357 0.3054 0.053 Uiso 1 1 calc R . .
C28 C 0.7885(3) 1.2832(3) 0.2848(3) 0.0576(12) Uani 1 1 d . . .
H28A H 0.7345 1.2782 0.2360 0.086 Uiso 1 1 calc R . .
H28B H 0.8617 1.2868 0.2608 0.086 Uiso 1 1 calc R . .
H28C H 0.7894 1.3423 0.3203 0.086 Uiso 1 1 calc R . .
C29 C 0.8417(4) 1.2025(3) 0.4166(3) 0.0654(12) Uani 1 1 d . . .
H29A H 0.8298 1.1408 0.4484 0.098 Uiso 1 1 calc R . .
H29B H 0.8344 1.2553 0.4575 0.098 Uiso 1 1 calc R . .
H29C H 0.9157 1.2171 0.3923 0.098 Uiso 1 1 calc R . .
Li2 Li 0.1009(5) 0.4028(4) 0.0992(3) 0.0328(13) Uani 1 1 d . . .
N3 N 0.1483(2) 0.31632(18) 0.17986(16) 0.0269(6) Uani 1 1 d . . .
N4 N 0.0817(3) 0.5063(2) 0.17676(18) 0.0400(8) Uani 1 1 d . B .
C30 C 0.1546(3) 0.3366(2) 0.2654(2) 0.0301(8) Uani 1 1 d . . .
C31 C 0.1221(3) 0.4167(2) 0.3037(2) 0.0398(9) Uani 1 1 d . B .
H31A H 0.1263 0.4199 0.3664 0.048 Uiso 1 1 calc R . .
C32 C 0.0845(3) 0.4924(2) 0.2641(2) 0.0465(10) Uani 1 1 d . . .
C33 C 0.1991(3) 0.2716(3) 0.3288(2) 0.0457(10) Uani 1 1 d . . .
H33A H 0.2741 0.2690 0.3126 0.069 Uiso 1 1 calc R . .
H33B H 0.1520 0.2055 0.3258 0.069 Uiso 1 1 calc R . .
H33C H 0.2001 0.2981 0.3892 0.069 Uiso 1 1 calc R . .
C34A C 0.0706(6) 0.5662(4) 0.3296(4) 0.0273(15) Uiso 0.50 1 d P B 1
H34A H 0.1424 0.5980 0.3557 0.041 Uiso 0.50 1 calc PR B 1
H34B H 0.0222 0.5348 0.3761 0.041 Uiso 0.50 1 calc PR B 1
H34C H 0.0377 0.6152 0.3007 0.041 Uiso 0.50 1 calc PR B 1
C34B C 0.0103(6) 0.5532(5) 0.3207(5) 0.0349(17) Uiso 0.50 1 d P B 2
H34D H -0.0674 0.5306 0.3029 0.052 Uiso 0.50 1 calc PR B 2
H34E H 0.0345 0.6231 0.3089 0.052 Uiso 0.50 1 calc PR B 2
H34F H 0.0194 0.5422 0.3840 0.052 Uiso 0.50 1 calc PR B 2
C35 C 0.1784(3) 0.2296(2) 0.1481(2) 0.0296(8) Uani 1 1 d . . .
C36 C 0.2854(3) 0.2358(3) 0.1156(2) 0.0336(8) Uani 1 1 d . . .
C37 C 0.3067(3) 0.1537(3) 0.0727(2) 0.0413(9) Uani 1 1 d . . .
H37A H 0.3777 0.1571 0.0496 0.050 Uiso 1 1 calc R . .
C38 C 0.2279(3) 0.0682(3) 0.0629(2) 0.0436(10) Uani 1 1 d . . .
H38A H 0.2438 0.0140 0.0318 0.052 Uiso 1 1 calc R . .
C39 C 0.1252(3) 0.0614(3) 0.0988(2) 0.0396(9) Uani 1 1 d . . .
H39A H 0.0715 0.0016 0.0933 0.048 Uiso 1 1 calc R . .
C40 C 0.0996(3) 0.1407(2) 0.1427(2) 0.0300(8) Uani 1 1 d . . .
C41 C -0.0123(3) 0.1294(2) 0.1849(2) 0.0314(8) Uani 1 1 d . . .
H41A H -0.0084 0.1885 0.2236 0.038 Uiso 1 1 calc R . .
C42 C -0.0386(3) 0.0411(3) 0.2441(3) 0.0517(11) Uani 1 1 d . . .
H42A H 0.0213 0.0447 0.2878 0.078 Uiso 1 1 calc R . .
H42B H -0.0468 -0.0187 0.2080 0.078 Uiso 1 1 calc R . .
H42C H -0.1074 0.0403 0.2746 0.078 Uiso 1 1 calc R . .
C43 C -0.1051(3) 0.1262(3) 0.1182(3) 0.0562(11) Uani 1 1 d . . .
H43A H -0.0924 0.1879 0.0864 0.084 Uiso 1 1 calc R . .
H43B H -0.1750 0.1165 0.1488 0.084 Uiso 1 1 calc R . .
H43C H -0.1078 0.0721 0.0760 0.084 Uiso 1 1 calc R . .
C44 C 0.3756(3) 0.3269(3) 0.1299(2) 0.0370(9) Uani 1 1 d . . .
H44A H 0.3447 0.3746 0.1655 0.044 Uiso 1 1 calc R . .
C45 C 0.4176(4) 0.3757(3) 0.0449(3) 0.0575(11) Uani 1 1 d . . .
H45A H 0.3579 0.3980 0.0142 0.086 Uiso 1 1 calc R . .
H45B H 0.4436 0.3290 0.0069 0.086 Uiso 1 1 calc R . .
H45C H 0.4784 0.4319 0.0585 0.086 Uiso 1 1 calc R . .
C46 C 0.4722(3) 0.3037(4) 0.1835(4) 0.0832(18) Uani 1 1 d . . .
H46A H 0.4443 0.2669 0.2360 0.125 Uiso 1 1 calc R . .
H46B H 0.5233 0.3648 0.2018 0.125 Uiso 1 1 calc R . .
H46C H 0.5107 0.2646 0.1469 0.125 Uiso 1 1 calc R . .
C47 C 0.0438(4) 0.5885(2) 0.1435(2) 0.0433(10) Uani 1 1 d . . .
C48 C 0.1192(4) 0.6782(3) 0.1305(2) 0.0465(10) Uani 1 1 d . B .
C49 C 0.0814(4) 0.7534(3) 0.0896(3) 0.0531(11) Uani 1 1 d . . .
H49A H 0.1310 0.8145 0.0816 0.064 Uiso 1 1 calc R B .
C50 C -0.0267(4) 0.7407(3) 0.0603(2) 0.0516(11) Uani 1 1 d . B .
H50A H -0.0503 0.7918 0.0306 0.062 Uiso 1 1 calc R . .
C51 C -0.1000(4) 0.6534(3) 0.0746(2) 0.0496(10) Uani 1 1 d . . .
H51A H -0.1743 0.6450 0.0545 0.060 Uiso 1 1 calc R B .
C52 C -0.0674(4) 0.5767(3) 0.1180(2) 0.0470(10) Uani 1 1 d . B .
C53 C -0.1513(4) 0.4850(3) 0.1423(3) 0.0557(11) Uani 1 1 d . . .
C54A C -0.1577(7) 0.4191(6) 0.0694(5) 0.049(2) Uiso 0.50 1 d P B 1
H54A H -0.0904 0.3942 0.0679 0.073 Uiso 0.50 1 calc PR B 1
H54B H -0.1658 0.4531 0.0144 0.073 Uiso 0.50 1 calc PR B 1
H54C H -0.2214 0.3644 0.0757 0.073 Uiso 0.50 1 calc PR B 1
C54B C -0.2188(7) 0.4276(6) 0.0545(5) 0.049(2) Uiso 0.50 1 d P B 2
H54D H -0.1670 0.4053 0.0157 0.073 Uiso 0.50 1 calc PR B 2
H54E H -0.2548 0.4723 0.0222 0.073 Uiso 0.50 1 calc PR B 2
H54F H -0.2745 0.3712 0.0735 0.073 Uiso 0.50 1 calc PR B 2
C55 C -0.2507(3) 0.5103(3) 0.1873(3) 0.0534(11) Uani 1 1 d . B .
H55A H -0.2250 0.5587 0.2349 0.080 Uiso 1 1 calc R . .
H55B H -0.2962 0.4511 0.2122 0.080 Uiso 1 1 calc R . .
H55C H -0.2945 0.5373 0.1437 0.080 Uiso 1 1 calc R . .
C56 C 0.2390(4) 0.6943(3) 0.1616(3) 0.0536(11) Uani 1 1 d . . .
C57A C 0.3006(7) 0.7743(6) 0.1025(5) 0.055(2) Uiso 0.50 1 d P B 1
H57A H 0.2983 0.7491 0.0416 0.083 Uiso 0.50 1 calc PR B 1
H57B H 0.3773 0.7950 0.1235 0.083 Uiso 0.50 1 calc PR B 1
H57C H 0.2657 0.8302 0.1044 0.083 Uiso 0.50 1 calc PR B 1
C58A C 0.2425(7) 0.7165(6) 0.2528(5) 0.052(2) Uiso 0.50 1 d P B 1
H58A H 0.2081 0.6578 0.2850 0.078 Uiso 0.50 1 calc PR B 1
H58B H 0.2026 0.7680 0.2637 0.078 Uiso 0.50 1 calc PR B 1
H58C H 0.3193 0.7391 0.2731 0.078 Uiso 0.50 1 calc PR B 1
C57B C 0.3382(7) 0.7072(7) 0.0960(6) 0.060(2) Uiso 0.50 1 d P B 2
H57D H 0.3228 0.6544 0.0513 0.090 Uiso 0.50 1 calc PR B 2
H57E H 0.4058 0.7048 0.1293 0.090 Uiso 0.50 1 calc PR B 2
H57F H 0.3475 0.7703 0.0669 0.090 Uiso 0.50 1 calc PR B 2
C58B C 0.2853(7) 0.7908(6) 0.2270(6) 0.055(2) Uiso 0.50 1 d P B 2
H58D H 0.2316 0.7933 0.2728 0.083 Uiso 0.50 1 calc PR B 2
H58E H 0.2962 0.8503 0.1920 0.083 Uiso 0.50 1 calc PR B 2
H58F H 0.3554 0.7858 0.2548 0.083 Uiso 0.50 1 calc PR 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'
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 102.3(3) . . ?
C1 N1 C6 118.8(3) . . ?
C1 N1 Li1 119.5(3) . . ?
C6 N1 Li1 121.3(3) . . ?
C3 N2 C18 119.9(3) . . ?
C3 N2 Li1 118.2(3) . . ?
C18 N2 Li1 120.8(3) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C4 120.3(3) . . ?
C2 C1 C4 115.9(3) . . ?
C3 C2 C1 130.0(3) . . ?
N2 C3 C2 124.3(3) . . ?
N2 C3 C5 119.6(3) . . ?
C2 C3 C5 116.1(3) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 N1 119.6(3) . . ?
C11 C6 N1 119.4(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C15 120.0(3) . . ?
C6 C7 C15 121.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C12 121.3(3) . . ?
C6 C11 C12 120.8(3) . . ?
C13A C12 C11 109.1(3) . . ?
C13A C12 C13B 46.3(4) . . ?
C11 C12 C13B 113.1(4) . . ?
C13A C12 C14A 111.2(4) . . ?
C11 C12 C14A 108.3(4) . . ?
C13B C12 C14A 66.4(4) . . ?
C13A C12 C14B 133.4(4) . . ?
C11 C12 C14B 117.3(4) . . ?
C13B C12 C14B 107.3(4) . . ?
C14A C12 C14B 50.5(4) . . ?
C17 C15 C16 110.8(3) . . ?
C17 C15 C7 111.2(3) . . ?
C16 C15 C7 112.7(3) . . ?
C19 C18 C23 120.1(4) . . ?
C19 C18 N2 121.4(3) . . ?
C23 C18 N2 118.5(4) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 C27 118.8(4) . . ?
C18 C19 C27 122.1(3) . . ?
C21 C20 C19 121.0(4) . . ?
C22 C21 C20 119.2(4) . . ?
C21 C22 C23 122.0(4) . . ?
C22 C23 C18 118.3(4) . . ?
C22 C23 C24 121.0(4) . . ?
C18 C23 C24 120.7(4) . . ?
C25 C24 C23 110.1(4) . . ?
C25 C24 C26 112.4(4) . . ?
C23 C24 C26 113.6(4) . . ?
C29 C27 C28 108.8(4) . . ?
C29 C27 C19 114.1(3) . . ?
C28 C27 C19 111.6(3) . . ?
N3 Li2 N4 101.8(3) . . ?
N3 Li2 C51 114.3(2) . 2_565 ?
N4 Li2 C51 143.6(3) . 2_565 ?
C30 N3 C35 119.5(3) . . ?
C30 N3 Li2 120.1(3) . . ?
C35 N3 Li2 120.5(2) . . ?
C32 N4 C47 119.5(3) . . ?
C32 N4 Li2 118.3(3) . . ?
C47 N4 Li2 121.0(3) . . ?
N3 C30 C31 124.0(3) . . ?
N3 C30 C33 120.1(3) . . ?
C31 C30 C33 115.9(3) . . ?
C32 C31 C30 130.1(3) . . ?
N4 C32 C31 124.4(3) . . ?
N4 C32 C34A 123.1(4) . . ?
C31 C32 C34A 111.4(4) . . ?
N4 C32 C34B 114.0(4) . . ?
C31 C32 C34B 119.7(4) . . ?
C34A C32 C34B 26.9(3) . . ?
C40 C35 C36 120.3(3) . . ?
C40 C35 N3 120.1(3) . . ?
C36 C35 N3 119.5(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C44 120.6(3) . . ?
C35 C36 C44 121.3(3) . . ?
C38 C37 C36 121.8(3) . . ?
C37 C38 C39 119.6(3) . . ?
C38 C39 C40 121.0(3) . . ?
C39 C40 C35 119.1(3) . . ?
C39 C40 C41 119.6(3) . . ?
C35 C40 C41 121.3(3) . . ?
C43 C41 C42 110.3(3) . . ?
C43 C41 C40 113.2(3) . . ?
C42 C41 C40 112.0(3) . . ?
C36 C44 C45 113.5(3) . . ?
C36 C44 C46 110.5(3) . . ?
C45 C44 C46 109.4(3) . . ?
C52 C47 C48 120.3(3) . . ?
C52 C47 N4 119.4(3) . . ?
C48 C47 N4 120.1(4) . . ?
C49 C48 C47 118.6(4) . . ?
C49 C48 C56 120.1(4) . . ?
C47 C48 C56 121.3(3) . . ?
C50 C49 C48 121.4(4) . . ?
C51 C50 C49 119.6(4) . . ?
C50 C51 C52 121.4(4) . . ?
C50 C51 Li2 92.4(3) . 2_565 ?
C52 C51 Li2 102.4(3) . 2_565 ?
C51 C52 C47 118.6(4) . . ?
C51 C52 C53 120.9(4) . . ?
C47 C52 C53 120.3(3) . . ?
C54A C53 C52 105.9(4) . . ?
C54A C53 C55 124.9(5) . . ?
C52 C53 C55 111.4(3) . . ?
C54A C53 C54B 29.8(4) . . ?
C52 C53 C54B 112.3(4) . . ?
C55 C53 C54B 97.1(4) . . ?
C58A C56 C57A 116.4(6) . . ?
C58A C56 C48 107.0(4) . . ?
C57A C56 C48 104.5(4) . . ?
C58A C56 C57B 128.3(6) . . ?
C57A C56 C57B 43.3(4) . . ?
C48 C56 C57B 123.2(4) . . ?
C58A C56 C58B 42.7(4) . . ?
C57A C56 C58B 73.9(5) . . ?
C48 C56 C58B 115.9(4) . . ?
C57B C56 C58B 99.2(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
Li1 N1 1.894(7) . ?
Li1 N2 1.919(7) . ?
N1 C1 1.323(4) . ?
N1 C6 1.442(4) . ?
N2 C3 1.325(4) . ?
N2 C18 1.429(4) . ?
C1 C2 1.413(5) . ?
C1 C4 1.507(5) . ?
C2 C3 1.388(5) . ?
C3 C5 1.523(4) . ?
C6 C7 1.403(5) . ?
C6 C11 1.411(4) . ?
C7 C8 1.391(4) . ?
C7 C15 1.524(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.518(5) . ?
C12 C13A 1.511(7) . ?
C12 C13B 1.520(8) . ?
C12 C14A 1.525(7) . ?
C12 C14B 1.568(7) . ?
C15 C17 1.518(5) . ?
C15 C16 1.524(5) . ?
C18 C19 1.400(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.398(5) . ?
C19 C27 1.535(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.366(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.516(6) . ?
C24 C25 1.498(6) . ?
C24 C26 1.529(5) . ?
C27 C29 1.505(6) . ?
C27 C28 1.520(5) . ?
Li2 N3 1.909(6) . ?
Li2 N4 1.916(6) . ?
Li2 C51 2.732(6) 2_565 ?
N3 C30 1.318(4) . ?
N3 C35 1.433(4) . ?
N4 C32 1.339(4) . ?
N4 C47 1.435(4) . ?
C30 C31 1.402(4) . ?
C30 C33 1.514(4) . ?
C31 C32 1.390(5) . ?
C32 C34A 1.466(7) . ?
C32 C34B 1.639(7) . ?
C35 C40 1.405(4) . ?
C35 C36 1.416(4) . ?
C36 C37 1.394(5) . ?
C36 C44 1.512(5) . ?
C37 C38 1.376(5) . ?
C38 C39 1.385(5) . ?
C39 C40 1.391(4) . ?
C40 C41 1.523(4) . ?
C41 C43 1.512(5) . ?
C41 C42 1.519(5) . ?
C44 C45 1.513(5) . ?
C44 C46 1.535(5) . ?
C47 C52 1.404(5) . ?
C47 C48 1.412(5) . ?
C48 C49 1.396(5) . ?
C48 C56 1.524(6) . ?
C49 C50 1.382(6) . ?
C50 C51 1.377(5) . ?
C51 C52 1.400(5) . ?
C51 Li2 2.732(6) 2_565 ?
C52 C53 1.521(5) . ?
C53 C54A 1.420(8) . ?
C53 C55 1.534(5) . ?
C53 C54B 1.657(9) . ?
C56 C58A 1.407(8) . ?
C56 C57A 1.522(9) . ?
C56 C57B 1.581(9) . ?
C56 C58B 1.654(9) . ?
