#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035320.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_7035320
loop_
_publ_author_name
'Wong, Edwin W. Y.'
'Emslie, David J. H.'
_publ_section_title
;
 Cyclometalation and coupling of a rigid 4,5-bis(imino)acridanide pincer
 ligand on yttrium.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11601
_journal_page_last               11612
_journal_paper_doi               10.1039/c5dt01636c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C46.50 H40 Li1 N3'
_chemical_formula_sum            'C46.5 H40 Li N3'
_chemical_formula_weight         647.79
_chemical_properties_physical    Air-sensitive
_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   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.517(3)
_cell_angle_beta                 108.568(3)
_cell_angle_gamma                94.633(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8264(6)
_cell_length_b                   12.7464(6)
_cell_length_c                   12.7973(7)
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.27
_cell_volume                     1770.11(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100960
_diffrn_reflns_theta_full        29.217
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker AXS Inc., 2001) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane/toluene'
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.97
_refine_diff_density_min         -1.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0004995
_refine_ls_shift/su_mean         0.0000467
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1627
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1626
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7479
_reflns_number_total             9569
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.31
_oxford_diffrn_Wilson_scale      30.60
_oxford_refine_ls_r_factor_ref   0.0799
_oxford_refine_ls_scale          0.19064(12)
_oxford_reflns_number_all        9539
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt01636c2.cif
_cod_data_source_block           LiAIm2
_cod_depositor_comments
'Adding full bibliography for 7035317--7035320.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46.50 H40 Li1 N3'
_cod_database_code               7035320
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.46492(12) 0.89223(11) 1.05507(11) 0.0113 1.0000 Uani . .
N2 N 0.66226(13) 0.83763(12) 0.99212(12) 0.0129 1.0000 Uani . .
N3 N 0.25040(13) 0.88399(12) 0.87948(12) 0.0135 1.0000 Uani . .
C1 C 0.55652(15) 0.85224(13) 1.12881(13) 0.0114 1.0000 Uani . .
C2 C 0.64964(15) 0.81228(13) 1.09221(13) 0.0117 1.0000 Uani . .
C3 C 0.73533(15) 0.76255(13) 1.15997(14) 0.0133 1.0000 Uani . .
C4 C 0.73404(15) 0.75133(14) 1.26553(14) 0.0146 1.0000 Uani . .
C5 C 0.64416(15) 0.79287(13) 1.30268(14) 0.0134 1.0000 Uani . .
C6 C 0.55836(14) 0.84415(13) 1.23822(13) 0.0111 1.0000 Uani . .
C7 C 0.46688(15) 0.89930(13) 1.28098(13) 0.0117 1.0000 Uani . .
C8 C 0.34899(15) 0.86836(13) 1.18137(14) 0.0117 1.0000 Uani . .
C9 C 0.23838(15) 0.83572(13) 1.19075(14) 0.0139 1.0000 Uani . .
C10 C 0.13053(15) 0.81884(14) 1.09977(15) 0.0154 1.0000 Uani . .
C11 C 0.13537(15) 0.83646(14) 0.99756(14) 0.0146 1.0000 Uani . .
C12 C 0.24564(15) 0.86347(13) 0.98397(14) 0.0124 1.0000 Uani . .
C13 C 0.35591(14) 0.87756(12) 1.07506(13) 0.0109 1.0000 Uani . .
C14 C 0.82874(18) 0.70041(17) 1.34034(17) 0.0231 1.0000 Uani . .
C15 C 0.50454(16) 1.02362(14) 1.30909(15) 0.0156 1.0000 Uani . .
C16 C 0.45684(16) 0.86785(15) 1.38719(14) 0.0162 1.0000 Uani . .
C17 C 0.01152(16) 0.78479(17) 1.11277(16) 0.0216 1.0000 Uani . .
C18 C 0.67884(14) 0.76579(13) 0.91411(14) 0.0126 1.0000 Uani . .
C19 C 0.71794(16) 0.80116(14) 0.82496(14) 0.0142 1.0000 Uani . .
C20 C 0.67301(17) 0.73908(15) 0.71299(15) 0.0183 1.0000 Uani . .
C21 C 0.7136(2) 0.76918(16) 0.63093(16) 0.0237 1.0000 Uani . .
C22 C 0.8016(2) 0.85880(16) 0.66057(18) 0.0248 1.0000 Uani . .
C23 C 0.84772(19) 0.92001(15) 0.77146(17) 0.0221 1.0000 Uani . .
C24 C 0.80473(16) 0.89242(14) 0.85343(16) 0.0166 1.0000 Uani . .
C25 C 0.66312(16) 0.64617(14) 0.90344(14) 0.0154 1.0000 Uani . .
C26 C 0.75240(18) 0.58674(15) 0.88539(16) 0.0204 1.0000 Uani . .
C27 C 0.7371(2) 0.47505(16) 0.87307(17) 0.0280 1.0000 Uani . .
C28 C 0.6312(2) 0.42175(16) 0.87387(18) 0.0320 1.0000 Uani . .
C29 C 0.5407(2) 0.47912(17) 0.88757(18) 0.0314 1.0000 Uani . .
C30 C 0.55691(19) 0.59177(16) 0.90446(17) 0.0235 1.0000 Uani . .
C31 C 0.19251(15) 0.81452(14) 0.78506(14) 0.0139 1.0000 Uani . .
C32 C 0.18048(15) 0.84587(14) 0.67650(14) 0.0150 1.0000 Uani . .
C33 C 0.17835(18) 0.76917(15) 0.58107(15) 0.0202 1.0000 Uani . .
C34 C 0.16507(19) 0.79829(17) 0.47948(16) 0.0233 1.0000 Uani . .
C35 C 0.14976(18) 0.90332(17) 0.47108(16) 0.0224 1.0000 Uani . .
C36 C 0.15004(17) 0.97982(15) 0.56502(16) 0.0197 1.0000 Uani . .
C37 C 0.16675(16) 0.95188(15) 0.66795(15) 0.0169 1.0000 Uani . .
C38 C 0.13300(16) 0.70355(14) 0.77651(14) 0.0159 1.0000 Uani . .
C39 C 0.19455(18) 0.63643(15) 0.84123(16) 0.0205 1.0000 Uani . .
C40 C 0.1363(2) 0.53611(16) 0.83718(18) 0.0283 1.0000 Uani . .
C41 C 0.0160(2) 0.50282(17) 0.77039(19) 0.0307 1.0000 Uani . .
C42 C -0.0458(2) 0.56812(17) 0.70496(19) 0.0284 1.0000 Uani . .
C43 C 0.01314(17) 0.66764(16) 0.70646(17) 0.0215 1.0000 Uani . .
C100 C 0.4562(3) 0.5089(3) 0.5250(3) 0.0809 0.5000 Uani D U
C101 C 0.3741(3) 0.5776(3) 0.4890(3) 0.0824 0.5000 Uani D U
C102 C 0.4512(3) 0.4592(4) 0.6105(3) 0.0848 0.5000 Uani D U
C103 C 0.46084(19) 0.55879(18) 0.43868(17) 0.0801 1.0000 Uani D U
C110 C 0.3693(4) 0.5278(5) 0.5750(5) 0.0849 0.5000 Uani D U
C111 C 0.3629(4) 0.5304(5) 0.5809(5) 0.0840 0.5000 Uani D U
Li1 Li 0.3924(3) 1.0116(3) 0.9685(3) 0.0179 1.0000 Uani . .
H31 H 0.7947 0.7356 1.1332 0.017(3) 1.0000 Uiso R .
H51 H 0.6420 0.7869 1.3731 0.017(3) 1.0000 Uiso R .
H91 H 0.2360 0.8258 1.2608 0.016(3) 1.0000 Uiso R .
H111 H 0.0632 0.8289 0.9364 0.019(3) 1.0000 Uiso R .
H141 H 0.8008 0.6249 1.3285 0.042(2) 1.0000 Uiso R .
H142 H 0.8473 0.7360 1.4190 0.042(2) 1.0000 Uiso R .
H143 H 0.9007 0.7084 1.3208 0.042(2) 1.0000 Uiso R .
H151 H 0.5817 1.0470 1.3700 0.030(2) 1.0000 Uiso R .
H152 H 0.4427 1.0590 1.3298 0.030(2) 1.0000 Uiso R .
H153 H 0.5106 1.0440 1.2422 0.030(2) 1.0000 Uiso R .
H161 H 0.4242 0.7909 1.3670 0.031(2) 1.0000 Uiso R .
H162 H 0.5356 0.8822 1.4448 0.031(2) 1.0000 Uiso R .
H163 H 0.4037 0.9101 1.4152 0.031(2) 1.0000 Uiso R .
H171 H 0.0191 0.8037 1.1917 0.038(2) 1.0000 Uiso R .
H172 H -0.0500 0.8209 1.0708 0.038(2) 1.0000 Uiso R .
H173 H -0.0125 0.7075 1.0835 0.038(2) 1.0000 Uiso R .
H201 H 0.6171 0.6806 0.6956 0.0243(15) 1.0000 Uiso R .
H211 H 0.6833 0.7320 0.5558 0.0294(15) 1.0000 Uiso R .
H221 H 0.8302 0.8788 0.6062 0.0323(15) 1.0000 Uiso R .
H231 H 0.9078 0.9801 0.7915 0.0294(15) 1.0000 Uiso R .
H241 H 0.8349 0.9355 0.9281 0.0226(15) 1.0000 Uiso R .
H261 H 0.8225 0.6219 0.8807 0.0264(15) 1.0000 Uiso R .
H271 H 0.7987 0.4359 0.8638 0.0376(15) 1.0000 Uiso R .
H281 H 0.6208 0.3466 0.8652 0.0401(15) 1.0000 Uiso R .
H291 H 0.4683 0.4416 0.8866 0.0402(15) 1.0000 Uiso R .
H301 H 0.4960 0.6305 0.9153 0.0313(15) 1.0000 Uiso R .
H331 H 0.1849 0.6974 0.5853 0.0253(15) 1.0000 Uiso R .
H341 H 0.1675 0.7472 0.4170 0.0293(15) 1.0000 Uiso R .
H351 H 0.1386 0.9223 0.4017 0.0293(15) 1.0000 Uiso R .
H361 H 0.1398 1.0513 0.5600 0.0273(15) 1.0000 Uiso R .
H371 H 0.1686 1.0040 0.7318 0.0224(15) 1.0000 Uiso R .
H391 H 0.2761 0.6606 0.8879 0.0274(15) 1.0000 Uiso R .
H401 H 0.1788 0.4908 0.8794 0.0362(15) 1.0000 Uiso R .
H411 H -0.0240 0.4358 0.7695 0.0383(15) 1.0000 Uiso R .
H421 H -0.1267 0.5450 0.6604 0.0364(15) 1.0000 Uiso R .
H431 H -0.0281 0.7100 0.6596 0.0284(15) 1.0000 Uiso R .
H1011 H 0.3184 0.6247 0.4642 0.170(18) 0.5000 Uiso R .
H1021 H 0.4434 0.4257 0.6683 0.190(18) 0.5000 Uiso R .
H1031 H 0.4689 0.5918 0.3740 0.175(18) 0.5000 Uiso R .
H1032 H 0.4064 0.6038 0.4094 0.175(18) 0.5000 Uiso R .
H1101 H 0.3076 0.5397 0.6080 0.156(18) 0.5000 Uiso R .
H1111 H 0.3724 0.4901 0.6382 0.158(18) 0.5000 Uiso R .
H1112 H 0.3740 0.6064 0.6152 0.158(18) 0.5000 Uiso R .
H1113 H 0.2833 0.5085 0.5253 0.158(18) 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 C13 . 112.15(13) yes
C1 . N1 Li1 2_677 85.87(12) yes
C13 . N1 Li1 2_677 152.98(14) yes
C1 . N1 Li1 . 153.83(14) yes
C13 . N1 Li1 . 86.56(12) yes
Li1 2_677 N1 Li1 . 70.74(14) yes
C2 . N2 C18 . 121.93(14) yes
C2 . N2 Li1 2_677 90.84(13) yes
C18 . N2 Li1 2_677 145.66(15) yes
C12 . N3 C31 . 119.98(14) yes
C12 . N3 Li1 . 90.44(13) yes
C31 . N3 Li1 . 147.40(15) yes
N1 . C1 C2 . 119.58(14) yes
N1 . C1 C6 . 123.01(14) yes
C2 . C1 C6 . 117.33(14) yes
N2 . C2 C1 . 117.84(14) yes
N2 . C2 C3 . 121.05(14) yes
C1 . C2 C3 . 120.58(15) yes
C2 . C3 C4 . 121.77(15) yes
C2 . C3 H31 . 118.9 no
C4 . C3 H31 . 119.3 no
C3 . C4 C5 . 117.66(15) yes
C3 . C4 C14 . 121.83(15) yes
C5 . C4 C14 . 120.47(15) yes
C4 . C5 C6 . 122.16(15) yes
C4 . C5 H51 . 119.2 no
C6 . C5 H51 . 118.7 no
C1 . C6 C5 . 120.40(15) yes
C1 . C6 C7 . 116.25(14) yes
C5 . C6 C7 . 123.27(14) yes
C6 . C7 C8 . 105.18(13) yes
C6 . C7 C15 . 108.97(13) yes
C8 . C7 C15 . 108.36(13) yes
C6 . C7 C16 . 112.91(13) yes
C8 . C7 C16 . 112.77(13) yes
C15 . C7 C16 . 108.49(13) yes
C7 . C8 C9 . 123.78(14) yes
C7 . C8 C13 . 115.99(14) yes
C9 . C8 C13 . 120.20(15) yes
C8 . C9 C10 . 121.98(15) yes
C8 . C9 H91 . 119.1 no
C10 . C9 H91 . 118.9 no
C9 . C10 C11 . 118.15(15) yes
C9 . C10 C17 . 120.86(15) yes
C11 . C10 C17 . 120.98(16) yes
C10 . C11 C12 . 121.03(16) yes
C10 . C11 H111 . 119.3 no
C12 . C11 H111 . 119.7 no
N3 . C12 C11 . 120.97(15) yes
N3 . C12 C13 . 117.85(14) yes
C11 . C12 C13 . 121.08(15) yes
C8 . C13 C12 . 117.20(14) yes
C8 . C13 N1 . 123.22(14) yes
C12 . C13 N1 . 119.43(14) yes
C4 . C14 H141 . 110.2 no
C4 . C14 H142 . 110.3 no
H141 . C14 H142 . 109.6 no
C4 . C14 H143 . 108.5 no
H141 . C14 H143 . 109.1 no
H142 . C14 H143 . 109.2 no
C7 . C15 H151 . 111.4 no
C7 . C15 H152 . 109.1 no
H151 . C15 H152 . 110.2 no
C7 . C15 H153 . 108.9 no
H151 . C15 H153 . 109.0 no
H152 . C15 H153 . 108.2 no
C7 . C16 H161 . 108.4 no
C7 . C16 H162 . 109.2 no
H161 . C16 H162 . 110.5 no
C7 . C16 H163 . 109.7 no
H161 . C16 H163 . 109.9 no
H162 . C16 H163 . 109.2 no
C10 . C17 H171 . 109.9 no
C10 . C17 H172 . 110.0 no
H171 . C17 H172 . 109.1 no
C10 . C17 H173 . 109.7 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 108.7 no
N2 . C18 C19 . 119.36(15) yes
N2 . C18 C25 . 125.80(15) yes
C19 . C18 C25 . 114.83(14) yes
C18 . C19 C20 . 120.14(15) yes
C18 . C19 C24 . 120.48(15) yes
C20 . C19 C24 . 119.27(16) yes
C19 . C20 C21 . 120.21(17) yes
C19 . C20 H201 . 118.5 no
C21 . C20 H201 . 121.3 no
C20 . C21 C22 . 120.05(18) yes
C20 . C21 H211 . 122.4 no
C22 . C21 H211 . 117.5 no
C21 . C22 C23 . 120.14(17) yes
C21 . C22 H221 . 120.5 no
C23 . C22 H221 . 119.3 no
C22 . C23 C24 . 120.15(18) yes
C22 . C23 H231 . 120.0 no
C24 . C23 H231 . 119.8 no
C23 . C24 C19 . 120.13(17) yes
C23 . C24 H241 . 119.7 no
C19 . C24 H241 . 120.2 no
C18 . C25 C26 . 120.17(15) yes
C18 . C25 C30 . 120.52(17) yes
C26 . C25 C30 . 119.20(17) yes
C25 . C26 C27 . 120.37(19) yes
C25 . C26 H261 . 120.0 no
C27 . C26 H261 . 119.6 no
C26 . C27 C28 . 120.0(2) yes
C26 . C27 H271 . 120.0 no
C28 . C27 H271 . 120.0 no
C27 . C28 C29 . 120.14(19) yes
C27 . C28 H281 . 119.9 no
C29 . C28 H281 . 119.9 no
C28 . C29 C30 . 120.4(2) yes
C28 . C29 H291 . 119.3 no
C30 . C29 H291 . 120.3 no
C29 . C30 C25 . 119.8(2) yes
C29 . C30 H301 . 120.2 no
C25 . C30 H301 . 120.0 no
N3 . C31 C32 . 118.92(15) yes
N3 . C31 C38 . 124.18(15) yes
C32 . C31 C38 . 116.88(15) yes
C31 . C32 C33 . 120.66(16) yes
C31 . C32 C37 . 120.13(15) yes
C33 . C32 C37 . 119.17(16) yes
C32 . C33 C34 . 120.49(17) yes
C32 . C33 H331 . 119.8 no
C34 . C33 H331 . 119.7 no
C33 . C34 C35 . 120.04(18) yes
C33 . C34 H341 . 119.9 no
C35 . C34 H341 . 120.1 no
C34 . C35 C36 . 119.91(17) yes
C34 . C35 H351 . 119.9 no
C36 . C35 H351 . 120.2 no
C35 . C36 C37 . 120.30(17) yes
C35 . C36 H361 . 120.4 no
C37 . C36 H361 . 119.3 no
C32 . C37 C36 . 120.05(17) yes
C32 . C37 H371 . 119.7 no
C36 . C37 H371 . 120.3 no
C31 . C38 C39 . 120.78(16) yes
C31 . C38 C43 . 119.97(16) yes
C39 . C38 C43 . 119.21(17) yes
C38 . C39 C40 . 120.22(19) yes
C38 . C39 H391 . 119.1 no
C40 . C39 H391 . 120.7 no
C39 . C40 C41 . 120.11(19) yes
C39 . C40 H401 . 119.6 no
C41 . C40 H401 . 120.2 no
C40 . C41 C42 . 120.30(19) yes
C40 . C41 H411 . 120.1 no
C42 . C41 H411 . 119.7 no
C41 . C42 C43 . 119.8(2) yes
C41 . C42 H421 . 119.6 no
C43 . C42 H421 . 120.6 no
C38 . C43 C42 . 120.31(19) yes
C38 . C43 H431 . 120.3 no
C42 . C43 H431 . 119.4 no
C100 2_666 C100 C103 2_666 60.15(5) yes
C100 2_666 C100 C101 . 119.59(10) yes
C103 2_666 C100 C101 . 179.4(4) yes
C100 2_666 C100 C102 . 120.24(10) yes
C103 2_666 C100 C102 . 60.09(6) yes
C101 . C100 C102 . 120.17(6) yes
C100 2_666 C100 C103 . 59.85(5) yes
C103 2_666 C100 C103 . 120.000(4) yes
C101 . C100 C103 . 59.74(6) yes
C102 . C100 C103 . 179.8(4) yes
C100 2_666 C100 C110 . 179.4(6) yes
C103 2_666 C100 C110 . 120.25(9) yes
C101 . C100 C110 . 60.01(6) yes
C102 . C100 C110 . 60.16(6) yes
C103 . C100 C110 . 119.75(9) yes
C100 2_666 C100 C111 . 178.8(7) yes
C103 2_666 C100 C111 . 119.986(17) yes
C101 . C100 C111 . 60.26(6) yes
C102 . C100 C111 . 59.91(7) yes
C103 . C100 C111 . 120.000(3) yes
C110 . C100 C111 . 0.8(5) yes
C100 . C101 C103 . 60.19(4) yes
C100 . C101 C110 . 59.81(4) yes
C103 . C101 C110 . 120.000(4) yes
C100 . C101 C111 . 63.88(7) yes
C103 . C101 C111 . 124.07(6) yes
C110 . C101 C111 . 4.14(12) yes
C100 . C101 H1011 . 179.6 no
C103 . C101 H1011 . 119.5 no
C110 . C101 H1011 . 120.5 no
C111 . C101 H1011 . 116.4 no
C100 . C101 H1032 . 100.9 no
C103 . C101 H1032 . 40.8 no
C110 . C101 H1032 . 160.7 no
C111 . C101 H1032 . 164.8 no
H1011 . C101 H1032 . 78.8 no
H1031 2_666 C102 C103 2_666 46.3 no
H1031 2_666 C102 C100 . 106.4 no
C103 2_666 C102 C100 . 60.15(6) yes
H1031 2_666 C102 C110 . 166.4 no
C103 2_666 C102 C110 . 120.17(7) yes
C100 . C102 C110 . 60.02(4) yes
H1031 2_666 C102 C111 . 170.5 no
C103 2_666 C102 C111 . 124.50(12) yes
C100 . C102 C111 . 64.37(9) yes
C110 . C102 C111 . 4.41(12) yes
H1031 2_666 C102 H1021 . 76.5 no
C103 2_666 C102 H1021 . 122.7 no
C100 . C102 H1021 . 176.9 no
C110 . C102 H1021 . 117.1 no
C111 . C102 H1021 . 112.8 no
H1031 2_666 C102 H1111 . 147.8 no
C103 2_666 C102 H1111 . 165.7 no
C100 . C102 H1111 . 105.7 no
C110 . C102 H1111 . 45.7 no
C111 . C102 H1111 . 41.3 no
H1021 . C102 H1111 . 71.4 no
C100 . C103 C100 2_666 60.000(3) yes
C100 . C103 C102 2_666 119.76(8) yes
C100 2_666 C103 C102 2_666 59.76(8) yes
C100 . C103 C101 . 60.07(4) yes
C100 2_666 C103 C101 . 120.07(4) yes
C102 2_666 C103 C101 . 179.3(4) yes
C100 . C103 H1031 . 175.6 no
C100 2_666 C103 H1031 . 115.7 no
C102 2_666 C103 H1031 . 55.9 no
C101 . C103 H1031 . 124.2 no
C100 . C103 H1032 . 123.9 no
C100 2_666 C103 H1032 . 175.8 no
C102 2_666 C103 H1032 . 116.3 no
C101 . C103 H1032 . 63.9 no
H1031 . C103 H1032 . 60.4 no
C101 . C110 C102 . 120.000(3) yes
C101 . C110 C100 . 60.18(6) yes
C102 . C110 C100 . 59.82(6) yes
C101 . C110 H1101 . 119.5 no
C102 . C110 H1101 . 120.4 no
C100 . C110 H1101 . 178.6 no
C101 . C110 H1111 . 175.5 no
C102 . C110 H1111 . 55.6 no
C100 . C110 H1111 . 115.4 no
H1101 . C110 H1111 . 64.9 no
C101 . C110 H1112 . 80.7 no
C102 . C110 H1112 . 126.0 no
C100 . C110 H1112 . 115.1 no
H1101 . C110 H1112 . 66.0 no
H1111 . C110 H1112 . 101.0 no
C101 . C110 H1113 . 80.8 no
C102 . C110 H1113 . 128.5 no
C100 . C110 H1113 . 117.7 no
H1101 . C110 H1113 . 60.9 no
H1111 . C110 H1113 . 102.9 no
H1112 . C110 H1113 . 102.4 no
C100 . C111 C101 . 55.85(4) yes
C100 . C111 C102 . 55.72(6) yes
C101 . C111 C102 . 111.57(9) yes
C100 . C111 H1101 . 176.2 no
C101 . C111 H1101 . 123.0 no
C102 . C111 H1101 . 125.2 no
C100 . C111 H1111 . 109.2 no
C101 . C111 H1111 . 165.0 no
C102 . C111 H1111 . 53.5 no
H1101 . C111 H1111 . 71.9 no
C100 . C111 H1112 . 109.3 no
C101 . C111 H1112 . 78.8 no
C102 . C111 H1112 . 125.3 no
H1101 . C111 H1112 . 73.4 no
H1111 . C111 H1112 . 109.5 no
C100 . C111 H1113 . 109.9 no
C101 . C111 H1113 . 78.1 no
C102 . C111 H1113 . 125.2 no
H1101 . C111 H1113 . 66.4 no
H1111 . C111 H1113 . 109.5 no
H1112 . C111 H1113 . 109.5 no
Li1 2_677 Li1 N1 . 54.73(12) yes
Li1 2_677 Li1 N3 . 123.7(2) yes
N1 . Li1 N3 . 82.33(12) yes
C103 . H1031 C102 2_666 77.8 no
C103 . H1032 C101 . 75.4 no
C110 . H1101 C111 . 1.6 no
C110 . H1111 C102 . 78.7 no
C110 . H1111 C111 . 6.6 no
C102 . H1111 C111 . 85.2 no
C110 . H1112 C111 . 6.4 no
C110 . H1113 C111 . 7.1 no
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
N1 C1 . 1.398(2) yes
N1 C13 . 1.397(2) yes
N1 Li1 2_677 2.140(3) yes
N1 Li1 . 2.134(3) yes
N2 C2 . 1.431(2) yes
N2 C18 . 1.289(2) yes
N2 Li1 2_677 2.095(3) yes
N3 C12 . 1.430(2) yes
N3 C31 . 1.289(2) yes
N3 Li1 . 2.089(3) yes
C1 C2 . 1.420(2) yes
C1 C6 . 1.418(2) yes
C2 C3 . 1.394(2) yes
C3 C4 . 1.391(2) yes
C3 H31 . 0.935 no
C4 C5 . 1.396(2) yes
C4 C14 . 1.508(2) yes
C5 C6 . 1.388(2) yes
C5 H51 . 0.927 no
C6 C7 . 1.520(2) yes
C7 C8 . 1.518(2) yes
C7 C15 . 1.548(2) yes
C7 C16 . 1.528(2) yes
C8 C9 . 1.389(2) yes
C8 C13 . 1.416(2) yes
C9 C10 . 1.392(2) yes
C9 H91 . 0.939 no
C10 C11 . 1.388(2) yes
C10 C17 . 1.509(2) yes
C11 C12 . 1.395(2) yes
C11 H111 . 0.939 no
C12 C13 . 1.415(2) yes
C14 H141 . 0.957 no
C14 H142 . 0.963 no
C14 H143 . 0.964 no
C15 H151 . 0.969 no
C15 H152 . 0.968 no
C15 H153 . 0.965 no
C16 H161 . 0.976 no
C16 H162 . 0.962 no
C16 H163 . 0.967 no
C17 H171 . 0.963 no
C17 H172 . 0.965 no
C17 H173 . 0.965 no
C18 C19 . 1.492(2) yes
C18 C25 . 1.494(2) yes
C19 C20 . 1.399(2) yes
C19 C24 . 1.392(2) yes
C20 C21 . 1.390(2) yes
C20 H201 . 0.896 no
C21 C22 . 1.384(3) yes
C21 H211 . 0.921 no
C22 C23 . 1.384(3) yes
C22 H221 . 0.933 no
C23 C24 . 1.393(2) yes
C23 H231 . 0.935 no
C24 H241 . 0.940 no
C25 C26 . 1.399(3) yes
C25 C30 . 1.390(2) yes
C26 C27 . 1.391(3) yes
C26 H261 . 0.935 no
C27 C28 . 1.379(3) yes
C27 H271 . 0.940 no
C28 C29 . 1.381(4) yes
C28 H281 . 0.936 no
C29 C30 . 1.397(3) yes
C29 H291 . 0.942 no
C30 H301 . 0.935 no
C31 C32 . 1.488(2) yes
C31 C38 . 1.495(2) yes
C32 C33 . 1.396(2) yes
C32 C37 . 1.396(2) yes
C33 C34 . 1.387(3) yes
C33 H331 . 0.935 no
C34 C35 . 1.386(3) yes
C34 H341 . 0.935 no
C35 C36 . 1.387(3) yes
C35 H351 . 0.938 no
C36 C37 . 1.391(2) yes
C36 H361 . 0.941 no
C37 H371 . 0.937 no
C38 C39 . 1.396(2) yes
C38 C43 . 1.395(3) yes
C39 C40 . 1.386(3) yes
C39 H391 . 0.945 no
C40 C41 . 1.384(3) yes
C40 H401 . 0.936 no
C41 C42 . 1.384(3) yes
C41 H411 . 0.939 no
C42 C43 . 1.391(3) yes
C42 H421 . 0.930 no
C43 H431 . 0.935 no
C100 C100 2_666 1.3911(7) yes
C100 C103 2_666 1.3890(10) yes
C100 C101 . 1.3915(10) yes
C100 C102 . 1.3835(16) yes
C100 C103 . 1.3931(10) yes
C100 C110 . 1.3863(9) yes
C100 C111 . 1.5096(10) yes
C101 C103 . 1.3868(10) yes
C101 C110 . 1.3891(10) yes
C101 C111 . 1.4599(18) yes
C101 H1011 . 0.950 no
C101 H1032 . 1.287 no
C102 H1031 2_666 1.177 no
C102 C103 2_666 1.3881(10) yes
C102 C110 . 1.3883(10) yes
C102 C111 . 1.449(2) yes
C102 H1021 . 0.950 no
C102 H1111 . 1.168 no
C103 H1031 . 1.027 no
C103 H1032 . 0.936 no
C110 H1101 . 0.960 no
C110 H1111 . 1.013 no
C110 H1112 . 1.019 no
C110 H1113 . 0.992 no
C111 H1101 . 0.838 no
C111 H1111 . 0.960 no
C111 H1112 . 0.960 no
C111 H1113 . 0.960 no
Li1 Li1 2_677 2.474(6) yes
