# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sdr1403

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H44 Li N5'
_chemical_formula_sum            'C21 H44 Li N5'
_chemical_formula_weight         373.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.5102(3)
_cell_length_b                   18.8729(6)
_cell_length_c                   23.8796(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4736.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8611
_cell_measurement_theta_min      3.0178
_cell_measurement_theta_max      28.3183

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_min  0.88700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38344
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5472
_reflns_number_gt                3964
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+1.7028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5472
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.0068(2) -0.12087(13) 0.40839(10) 0.0222(5) Uani 1 1 d . . .
N1 N 1.16613(11) -0.06577(7) 0.40776(5) 0.0221(3) Uani 1 1 d . . .
N4 N 1.01508(12) -0.22117(7) 0.36341(5) 0.0231(3) Uani 1 1 d . . .
N2 N 0.82690(11) -0.06863(6) 0.41397(5) 0.0210(3) Uani 1 1 d . . .
N5 N 1.07923(12) -0.23520(7) 0.62105(5) 0.0233(3) Uani 1 1 d . . .
N3 N 0.93725(11) -0.18488(6) 0.47887(5) 0.0191(3) Uani 1 1 d . . .
C1 C 1.26020(14) -0.09944(8) 0.43438(6) 0.0230(3) Uani 1 1 d . . .
H1A H 1.2418 -0.1462 0.4468 0.028 Uiso 1 1 calc R . .
C2 C 1.38065(14) -0.07458(9) 0.44599(6) 0.0263(3) Uani 1 1 d . . .
H2A H 1.4453 -0.1044 0.4608 0.032 Uiso 1 1 calc R . .
C3 C 1.40230(14) -0.00155(9) 0.43448(6) 0.0267(4) Uani 1 1 d . . .
H3A H 1.4786 0.0204 0.4469 0.032 Uiso 1 1 calc R . .
C4 C 1.31586(14) 0.03653(9) 0.40622(6) 0.0261(3) Uani 1 1 d . . .
H4A H 1.3274 0.0862 0.4024 0.031 Uiso 1 1 calc R . .
C5 C 1.20047(14) 0.00184(8) 0.38037(6) 0.0232(3) Uani 1 1 d . . .
C6 C 1.21517(14) -0.00728(9) 0.31514(6) 0.0249(3) Uani 1 1 d . . .
C7 C 1.32071(15) -0.06090(9) 0.30240(6) 0.0285(4) Uani 1 1 d . . .
H7A H 1.3307 -0.0656 0.2618 0.043 Uiso 1 1 calc R . .
H7B H 1.2981 -0.1070 0.3185 0.043 Uiso 1 1 calc R . .
H7C H 1.4009 -0.0444 0.3188 0.043 Uiso 1 1 calc R . .
C8 C 1.24923(18) 0.06374(9) 0.28862(7) 0.0374(4) Uani 1 1 d . . .
H8A H 1.2491 0.0590 0.2477 0.056 Uiso 1 1 calc R . .
H8B H 1.3340 0.0784 0.3013 0.056 Uiso 1 1 calc R . .
H8C H 1.1865 0.0995 0.2998 0.056 Uiso 1 1 calc R . .
C9 C 1.08951(15) -0.03304(10) 0.29059(7) 0.0331(4) Uani 1 1 d . . .
H9A H 1.0997 -0.0414 0.2503 0.050 Uiso 1 1 calc R . .
H9B H 1.0237 0.0030 0.2966 0.050 Uiso 1 1 calc R . .
H9C H 1.0643 -0.0773 0.3090 0.050 Uiso 1 1 calc R . .
C10 C 0.90743(15) -0.22747(9) 0.32455(6) 0.0300(4) Uani 1 1 d . . .
H10A H 0.9142 -0.1909 0.2956 0.045 Uiso 1 1 calc R . .
H10B H 0.8275 -0.2213 0.3452 0.045 Uiso 1 1 calc R . .
H10C H 0.9087 -0.2744 0.3070 0.045 Uiso 1 1 calc R . .
C11 C 1.13358(15) -0.23341(9) 0.33229(7) 0.0328(4) Uani 1 1 d . . .
H11A H 1.1396 -0.1994 0.3014 0.049 Uiso 1 1 calc R . .
H11B H 1.1338 -0.2817 0.3173 0.049 Uiso 1 1 calc R . .
H11C H 1.2064 -0.2272 0.3575 0.049 Uiso 1 1 calc R . .
C12 C 1.00484(15) -0.27361(8) 0.40892(6) 0.0262(3) Uani 1 1 d . . .
H12A H 1.0887 -0.2785 0.4274 0.031 Uiso 1 1 calc R . .
H12B H 0.9821 -0.3202 0.3927 0.031 Uiso 1 1 calc R . .
C13 C 0.90621(15) -0.25330(8) 0.45236(6) 0.0239(3) Uani 1 1 d . . .
H13A H 0.8216 -0.2500 0.4343 0.029 Uiso 1 1 calc R . .
H13B H 0.9019 -0.2906 0.4815 0.029 Uiso 1 1 calc R . .
C14 C 0.75567(16) -0.04971(9) 0.36330(6) 0.0321(4) Uani 1 1 d . . .
H14A H 0.7359 -0.0928 0.3421 0.048 Uiso 1 1 calc R . .
H14B H 0.8072 -0.0179 0.3401 0.048 Uiso 1 1 calc R . .
H14C H 0.6764 -0.0259 0.3739 0.048 Uiso 1 1 calc R . .
C15 C 0.85782(15) -0.00326(8) 0.44440(7) 0.0290(4) Uani 1 1 d . . .
H15A H 0.9135 0.0264 0.4213 0.043 Uiso 1 1 calc R . .
H15B H 0.9013 -0.0152 0.4795 0.043 Uiso 1 1 calc R . .
H15C H 0.7793 0.0226 0.4528 0.043 Uiso 1 1 calc R . .
C16 C 0.74771(14) -0.11523(8) 0.44910(6) 0.0228(3) Uani 1 1 d . . .
H16A H 0.7129 -0.1540 0.4257 0.027 Uiso 1 1 calc R . .
H16B H 0.6751 -0.0877 0.4641 0.027 Uiso 1 1 calc R . .
C17 C 0.82177(13) -0.14684(8) 0.49731(6) 0.0218(3) Uani 1 1 d . . .
H17A H 0.8466 -0.1085 0.5234 0.026 Uiso 1 1 calc R . .
H17B H 0.7661 -0.1801 0.5180 0.026 Uiso 1 1 calc R . .
C18 C 1.02982(16) -0.28022(10) 0.66585(6) 0.0349(4) Uani 1 1 d . . .
H18A H 1.0967 -0.2884 0.6937 0.052 Uiso 1 1 calc R . .
H18B H 1.0024 -0.3257 0.6501 0.052 Uiso 1 1 calc R . .
H18C H 0.9572 -0.2568 0.6837 0.052 Uiso 1 1 calc R . .
C19 C 1.12138(17) -0.16762(9) 0.64386(7) 0.0363(4) Uani 1 1 d . . .
H19A H 1.1808 -0.1761 0.6748 0.055 Uiso 1 1 calc R . .
H19B H 1.0477 -0.1411 0.6577 0.055 Uiso 1 1 calc R . .
H19C H 1.1640 -0.1402 0.6145 0.055 Uiso 1 1 calc R . .
C20 C 0.97918(14) -0.22509(8) 0.57891(6) 0.0250(3) Uani 1 1 d . . .
H20A H 0.9118 -0.1943 0.5947 0.030 Uiso 1 1 calc R . .
H20B H 0.9403 -0.2715 0.5700 0.030 Uiso 1 1 calc R . .
C21 C 1.02996(14) -0.19176(8) 0.52511(6) 0.0214(3) Uani 1 1 d . . .
H21A H 1.0631 -0.1440 0.5341 0.026 Uiso 1 1 calc R . .
H21B H 1.1025 -0.2206 0.5117 0.026 Uiso 1 1 calc R . .
H5A H 1.1226(15) 0.0353(8) 0.3839(6) 0.023(4) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.971(3) . ?
Li1 N2 2.136(3) . ?
Li1 N4 2.178(3) . ?
Li1 N3 2.197(3) . ?
Li1 C1 2.765(3) . ?
N1 C1 1.3362(19) . ?
N1 C5 1.4786(19) . ?
N4 C10 1.4681(19) . ?
N4 C11 1.4685(19) . ?
N4 C12 1.4737(19) . ?
N2 C14 1.4671(18) . ?
N2 C15 1.4682(19) . ?
N2 C16 1.4730(18) . ?
N5 C19 1.456(2) . ?
N5 C18 1.4615(19) . ?
N5 C20 1.4680(18) . ?
N3 C13 1.4745(19) . ?
N3 C17 1.4773(18) . ?
N3 C21 1.4785(17) . ?
C1 C2 1.378(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.424(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.341(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.510(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.575(2) . ?
C5 H5A 1.037(15) . ?
C6 C9 1.525(2) . ?
C6 C8 1.525(2) . ?
C6 C7 1.532(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.512(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
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 C21 1.5267(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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 120.58(13) . . ?
N1 Li1 N4 114.88(12) . . ?
N2 Li1 N4 117.86(12) . . ?
N1 Li1 N3 125.34(12) . . ?
N2 Li1 N3 84.93(9) . . ?
N4 Li1 N3 85.02(10) . . ?
N1 Li1 C1 26.63(6) . . ?
N2 Li1 C1 140.45(12) . . ?
N4 Li1 C1 101.49(10) . . ?
N3 Li1 C1 103.23(10) . . ?
C1 N1 C5 116.12(12) . . ?
C1 N1 Li1 111.97(12) . . ?
C5 N1 Li1 131.75(12) . . ?
C10 N4 C11 108.73(12) . . ?
C10 N4 C12 110.82(12) . . ?
C11 N4 C12 109.23(12) . . ?
C10 N4 Li1 110.56(11) . . ?
C11 N4 Li1 114.85(11) . . ?
C12 N4 Li1 102.54(10) . . ?
C14 N2 C15 108.46(12) . . ?
C14 N2 C16 109.07(11) . . ?
C15 N2 C16 110.18(11) . . ?
C14 N2 Li1 120.83(11) . . ?
C15 N2 Li1 102.88(11) . . ?
C16 N2 Li1 105.07(11) . . ?
C19 N5 C18 110.10(13) . . ?
C19 N5 C20 111.14(12) . . ?
C18 N5 C20 108.83(12) . . ?
C13 N3 C17 111.82(11) . . ?
C13 N3 C21 112.93(12) . . ?
C17 N3 C21 111.19(11) . . ?
C13 N3 Li1 103.08(10) . . ?
C17 N3 Li1 103.56(10) . . ?
C21 N3 Li1 113.66(10) . . ?
N1 C1 C2 127.84(15) . . ?
N1 C1 Li1 41.40(9) . . ?
C2 C1 Li1 168.48(13) . . ?
N1 C1 H1A 116.1 . . ?
C2 C1 H1A 116.1 . . ?
Li1 C1 H1A 74.9 . . ?
C1 C2 C3 115.95(14) . . ?
C1 C2 H2A 122.0 . . ?
C3 C2 H2A 122.0 . . ?
C4 C3 C2 120.52(14) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.17(14) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
N1 C5 C4 112.91(12) . . ?
N1 C5 C6 111.55(12) . . ?
C4 C5 C6 111.89(12) . . ?
N1 C5 H5A 107.3(8) . . ?
C4 C5 H5A 109.7(8) . . ?
C6 C5 H5A 102.9(8) . . ?
C9 C6 C8 108.90(13) . . ?
C9 C6 C7 109.89(13) . . ?
C8 C6 C7 109.16(13) . . ?
C9 C6 C5 109.28(12) . . ?
C8 C6 C5 109.74(13) . . ?
C7 C6 C5 109.85(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 112.63(12) . . ?
N4 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C12 111.34(12) . . ?
N3 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 112.22(11) . . ?
N2 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C16 112.81(11) . . ?
N3 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 112.33(12) . . ?
N5 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N3 C21 C20 115.74(12) . . ?
N3 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
N3 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Li1 N1 C1 145.04(13) . . . . ?
N4 Li1 N1 C1 -64.23(16) . . . . ?
N3 Li1 N1 C1 37.99(19) . . . . ?
N2 Li1 N1 C5 -39.8(2) . . . . ?
N4 Li1 N1 C5 110.94(16) . . . . ?
N3 Li1 N1 C5 -146.85(14) . . . . ?
C1 Li1 N1 C5 175.2(2) . . . . ?
N1 Li1 N4 C10 -129.90(13) . . . . ?
N2 Li1 N4 C10 21.67(17) . . . . ?
N3 Li1 N4 C10 103.25(11) . . . . ?
C1 Li1 N4 C10 -154.23(10) . . . . ?
N1 Li1 N4 C11 -6.43(18) . . . . ?
N2 Li1 N4 C11 145.15(13) . . . . ?
N3 Li1 N4 C11 -133.27(12) . . . . ?
C1 Li1 N4 C11 -30.75(14) . . . . ?
N1 Li1 N4 C12 111.92(14) . . . . ?
N2 Li1 N4 C12 -96.51(14) . . . . ?
N3 Li1 N4 C12 -14.93(11) . . . . ?
C1 Li1 N4 C12 87.59(11) . . . . ?
N1 Li1 N2 C14 92.96(17) . . . . ?
N4 Li1 N2 C14 -56.94(18) . . . . ?
N3 Li1 N2 C14 -138.57(12) . . . . ?
C1 Li1 N2 C14 116.75(18) . . . . ?
N1 Li1 N2 C15 -28.01(16) . . . . ?
N4 Li1 N2 C15 -177.91(12) . . . . ?
N3 Li1 N2 C15 100.46(11) . . . . ?
C1 Li1 N2 C15 -4.2(2) . . . . ?
N1 Li1 N2 C16 -143.35(13) . . . . ?
N4 Li1 N2 C16 66.75(15) . . . . ?
N3 Li1 N2 C16 -14.88(11) . . . . ?
C1 Li1 N2 C16 -119.56(17) . . . . ?
N1 Li1 N3 C13 -130.48(15) . . . . ?
N2 Li1 N3 C13 105.25(11) . . . . ?
N4 Li1 N3 C13 -13.35(11) . . . . ?
C1 Li1 N3 C13 -114.01(11) . . . . ?
N1 Li1 N3 C17 112.87(15) . . . . ?
N2 Li1 N3 C17 -11.41(11) . . . . ?
N4 Li1 N3 C17 -130.01(10) . . . . ?
C1 Li1 N3 C17 129.33(10) . . . . ?
N1 Li1 N3 C21 -7.9(2) . . . . ?
N2 Li1 N3 C21 -132.18(11) . . . . ?
N4 Li1 N3 C21 109.22(11) . . . . ?
C1 Li1 N3 C21 8.56(14) . . . . ?
C5 N1 C1 C2 9.7(2) . . . . ?
Li1 N1 C1 C2 -174.35(14) . . . . ?
C5 N1 C1 Li1 -175.98(17) . . . . ?
N2 Li1 C1 N1 -50.78(18) . . . . ?
N4 Li1 C1 N1 123.52(15) . . . . ?
N3 Li1 C1 N1 -148.95(16) . . . . ?
N1 Li1 C1 C2 22.9(6) . . . . ?
N2 Li1 C1 C2 -27.8(7) . . . . ?
N4 Li1 C1 C2 146.5(6) . . . . ?
N3 Li1 C1 C2 -126.0(6) . . . . ?
N1 C1 C2 C3 8.5(2) . . . . ?
Li1 C1 C2 C3 -10.6(7) . . . . ?
C1 C2 C3 C4 -9.8(2) . . . . ?
C2 C3 C4 C5 -6.7(2) . . . . ?
C1 N1 C5 C4 -24.28(17) . . . . ?
Li1 N1 C5 C4 160.71(14) . . . . ?
C1 N1 C5 C6 102.74(14) . . . . ?
Li1 N1 C5 C6 -72.26(18) . . . . ?
C3 C4 C5 N1 23.74(19) . . . . ?
C3 C4 C5 C6 -103.10(16) . . . . ?
N1 C5 C6 C9 60.09(16) . . . . ?
C4 C5 C6 C9 -172.34(13) . . . . ?
N1 C5 C6 C8 179.44(13) . . . . ?
C4 C5 C6 C8 -52.99(17) . . . . ?
N1 C5 C6 C7 -60.54(16) . . . . ?
C4 C5 C6 C7 67.03(16) . . . . ?
C10 N4 C12 C13 -75.86(15) . . . . ?
C11 N4 C12 C13 164.37(12) . . . . ?
Li1 N4 C12 C13 42.13(15) . . . . ?
C17 N3 C13 C12 150.62(12) . . . . ?
C21 N3 C13 C12 -83.07(14) . . . . ?
Li1 N3 C13 C12 39.99(14) . . . . ?
N4 C12 C13 N3 -60.16(16) . . . . ?
C14 N2 C16 C17 170.53(12) . . . . ?
C15 N2 C16 C17 -70.54(15) . . . . ?
Li1 N2 C16 C17 39.64(15) . . . . ?
C13 N3 C17 C16 -73.76(15) . . . . ?
C21 N3 C17 C16 158.99(12) . . . . ?
Li1 N3 C17 C16 36.56(14) . . . . ?
N2 C16 C17 N3 -54.92(16) . . . . ?
C19 N5 C20 C21 70.39(16) . . . . ?
C18 N5 C20 C21 -168.20(13) . . . . ?
C13 N3 C21 C20 -72.74(16) . . . . ?
C17 N3 C21 C20 53.90(17) . . . . ?
Li1 N3 C21 C20 170.28(12) . . . . ?
N5 C20 C21 N3 175.43(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.039
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1017526'
