# 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.
#
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#  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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
#
data_1
_audit_update_record             
;
2012-10-08 # Formatted by publCIF
;
#The crystal measured was a twin and was therefore solved using the twinning law 0 0 -1 0 -1 0 -1 0 0 and the occupation ratio of 0.64:0.36.

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H54 Li2 N4'
_chemical_formula_sum            'C32 H54 Li2 N4'
_chemical_formula_weight         508.67
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn '

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

_cell_length_a                   16.7224(13)
_cell_length_b                   12.6623(9)
_cell_length_c                   16.7224(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.06
_cell_angle_gamma                90.00
_cell_volume                     3124.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5496
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      173(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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39394
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5496
_reflns_number_gt                3297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5496
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.30973(17) 0.61287(18) 1.07813(18) 0.0509(7) Uani 1 1 d . . .
H1 H 0.2801 0.6785 1.0555 0.061 Uiso 1 1 calc R . .
C2 C 0.38043(18) 0.6061(2) 1.16441(18) 0.0532(7) Uani 1 1 d . . .
H2 H 0.4001 0.6668 1.2022 0.064 Uiso 1 1 calc R . .
C3 C 0.42226(16) 0.5108(2) 1.19541(16) 0.0491(7) Uani 1 1 d . . .
H3 H 0.4718 0.5051 1.2547 0.059 Uiso 1 1 calc R . .
C4 C 0.39217(16) 0.42277(17) 1.14012(16) 0.0450(6) Uani 1 1 d . . .
H4 H 0.4225 0.3578 1.1638 0.054 Uiso 1 1 calc R . .
C5 C 0.32027(15) 0.42274(18) 1.05194(15) 0.0432(6) Uani 1 1 d . . .
C6 C 0.28202(15) 0.52370(18) 1.02440(15) 0.0461(6) Uani 1 1 d . . .
H6 H 0.2337 0.5310 0.9646 0.055 Uiso 1 1 calc R . .
C7 C 0.35589(16) 0.02455(19) 1.13263(16) 0.0489(7) Uani 1 1 d . . .
H7 H 0.3953 0.0150 1.1955 0.059 Uiso 1 1 calc R . .
C8 C 0.32278(16) -0.06078(19) 1.07711(18) 0.0527(7) Uani 1 1 d . . .
H8 H 0.3389 -0.1304 1.1003 0.063 Uiso 1 1 calc R . .
C9 C 0.26595(17) -0.04384(18) 0.98743(17) 0.0516(7) Uani 1 1 d . . .
H9 H 0.2419 -0.1023 0.9475 0.062 Uiso 1 1 calc R . .
C10 C 0.24318(15) 0.05748(19) 0.95430(16) 0.0479(6) Uani 1 1 d . . .
H10 H 0.2031 0.0659 0.8914 0.058 Uiso 1 1 calc R . .
C11 C 0.27515(15) 0.14900(17) 1.00714(16) 0.0431(6) Uani 1 1 d . . .
C12 C 0.33218(16) 0.12489(18) 1.09742(16) 0.0454(6) Uani 1 1 d . . .
H12 H 0.3569 0.1824 1.1383 0.054 Uiso 1 1 calc R . .
C13 C 0.39350(16) 0.31735(17) 0.83242(14) 0.0435(6) Uani 1 1 d . . .
H13 H 0.4276 0.3853 0.8529 0.052 Uiso 1 1 calc R . .
C14 C 0.45649(15) 0.23404(17) 0.89729(15) 0.0415(6) Uani 1 1 d . . .
H14 H 0.5175 0.2473 0.9021 0.050 Uiso 1 1 calc R . .
C15 C 0.43111(17) 0.12228(18) 0.86237(17) 0.0586(7) Uani 1 1 d . . .
H15A H 0.3716 0.1038 0.8578 0.070 Uiso 1 1 calc R . .
H15B H 0.4768 0.0722 0.9048 0.070 Uiso 1 1 calc R . .
C16 C 0.42656(19) 0.1141(2) 0.7691(2) 0.0770(9) Uani 1 1 d . . .
H16A H 0.4872 0.1293 0.7752 0.092 Uiso 1 1 calc R . .
H16B H 0.4102 0.0410 0.7464 0.092 Uiso 1 1 calc R . .
C17 C 0.35928(19) 0.1886(2) 0.70156(18) 0.0729(8) Uani 1 1 d . . .
H17A H 0.2974 0.1689 0.6899 0.088 Uiso 1 1 calc R . .
H17B H 0.3618 0.1836 0.6437 0.088 Uiso 1 1 calc R . .
C18 C 0.37963(18) 0.3008(2) 0.73683(15) 0.0611(8) Uani 1 1 d . . .
H18A H 0.3291 0.3466 0.6953 0.073 Uiso 1 1 calc R . .
H18B H 0.4349 0.3247 0.7346 0.073 Uiso 1 1 calc R . .
C19 C 0.28102(19) 0.4444(2) 0.82126(17) 0.0779(9) Uani 1 1 d . . .
H19A H 0.2686 0.4616 0.7593 0.117 Uiso 1 1 calc R . .
H19B H 0.3292 0.4905 0.8642 0.117 Uiso 1 1 calc R . .
H19C H 0.2260 0.4549 0.8271 0.117 Uiso 1 1 calc R . .
C20 C 0.23249(16) 0.2667(2) 0.78342(16) 0.0639(8) Uani 1 1 d . . .
H20A H 0.1816 0.2826 0.7952 0.096 Uiso 1 1 calc R . .
H20B H 0.2493 0.1922 0.7970 0.096 Uiso 1 1 calc R . .
H20C H 0.2147 0.2807 0.7196 0.096 Uiso 1 1 calc R . .
C21 C 0.51051(17) 0.1606(2) 1.05018(17) 0.0659(8) Uani 1 1 d . . .
H21A H 0.5677 0.1441 1.0501 0.099 Uiso 1 1 calc R . .
H21B H 0.4704 0.0990 1.0292 0.099 Uiso 1 1 calc R . .
H21C H 0.5226 0.1789 1.1118 0.099 Uiso 1 1 calc R . .
C22 C 0.52284(17) 0.3433(2) 1.02956(16) 0.0583(7) Uani 1 1 d . . .
H22A H 0.5813 0.3342 1.0302 0.087 Uiso 1 1 calc R . .
H22B H 0.5327 0.3523 1.0917 0.087 Uiso 1 1 calc R . .
H22C H 0.4923 0.4059 0.9937 0.087 Uiso 1 1 calc R . .
C23 C 0.02775(14) 0.32069(18) 1.00376(14) 0.0421(6) Uani 1 1 d . . .
H23 H 0.0250 0.3974 1.0165 0.051 Uiso 1 1 calc R . .
C24 C 0.08703(15) 0.27059(17) 1.09647(14) 0.0410(6) Uani 1 1 d . . .
H24 H 0.0630 0.2958 1.1377 0.049 Uiso 1 1 calc R . .
C25 C 0.07963(15) 0.15036(16) 1.09363(14) 0.0451(6) Uani 1 1 d . . .
H25A H 0.1170 0.1211 1.1551 0.054 Uiso 1 1 calc R . .
H25B H 0.1024 0.1214 1.0532 0.054 Uiso 1 1 calc R . .
C26 C -0.02021(16) 0.11829(18) 1.05856(16) 0.0539(7) Uani 1 1 d . . .
H26A H -0.0247 0.0403 1.0559 0.065 Uiso 1 1 calc R . .
H26B H -0.0409 0.1433 1.1019 0.065 Uiso 1 1 calc R . .
C27 C -0.08163(16) 0.1626(2) 0.96638(16) 0.0535(7) Uani 1 1 d . . .
H27A H -0.1453 0.1462 0.9502 0.064 Uiso 1 1 calc R . .
H27B H -0.0678 0.1286 0.9210 0.064 Uiso 1 1 calc R . .
C28 C -0.07037(14) 0.28164(19) 0.96376(15) 0.0523(7) Uani 1 1 d . . .
H28A H -0.0991 0.3157 0.9971 0.063 Uiso 1 1 calc R . .
H28B H -0.1037 0.3053 0.8999 0.063 Uiso 1 1 calc R . .
C29 C 0.04599(15) 0.22619(18) 0.88189(14) 0.0517(7) Uani 1 1 d . . .
H29A H -0.0191 0.2287 0.8399 0.078 Uiso 1 1 calc R . .
H29B H 0.0603 0.1606 0.9171 0.078 Uiso 1 1 calc R . .
H29C H 0.0800 0.2286 0.8476 0.078 Uiso 1 1 calc R . .
C30 C 0.04834(17) 0.41278(19) 0.88808(16) 0.0628(8) Uani 1 1 d . . .
H30A H 0.0663 0.4750 0.9276 0.094 Uiso 1 1 calc R . .
H30B H -0.0171 0.4148 0.8476 0.094 Uiso 1 1 calc R . .
H30C H 0.0806 0.4126 0.8520 0.094 Uiso 1 1 calc R . .
C31 C 0.24211(15) 0.2578(2) 1.22059(14) 0.0565(7) Uani 1 1 d . . .
H31A H 0.2172 0.2648 1.2629 0.085 Uiso 1 1 calc R . .
H31B H 0.3020 0.2910 1.2466 0.085 Uiso 1 1 calc R . .
H31C H 0.2476 0.1828 1.2096 0.085 Uiso 1 1 calc R . .
C32 C 0.18423(17) 0.42412(18) 1.15318(17) 0.0565(7) Uani 1 1 d . . .
H32A H 0.1558 0.4377 1.1917 0.085 Uiso 1 1 calc R . .
H32B H 0.1513 0.4624 1.0959 0.085 Uiso 1 1 calc R . .
H32C H 0.2474 0.4481 1.1841 0.085 Uiso 1 1 calc R . .
Li1 Li 0.3358(3) 0.2903(3) 0.9738(2) 0.0452(10) Uani 1 1 d . . .
Li2 Li 0.2170(3) 0.2963(3) 1.0278(2) 0.0449(10) Uani 1 1 d . . .
N1 N 0.31006(14) 0.33331(15) 0.84100(12) 0.0484(5) Uani 1 1 d . . .
N2 N 0.46671(12) 0.25036(15) 0.98941(12) 0.0421(5) Uani 1 1 d . . .
N3 N 0.07115(12) 0.31699(14) 0.94351(12) 0.0433(5) Uani 1 1 d . . .
N4 N 0.18157(12) 0.30971(14) 1.13478(11) 0.0426(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0567(18) 0.0358(16) 0.074(2) -0.0035(14) 0.0423(16) -0.0008(13)
C2 0.0552(18) 0.0493(18) 0.066(2) -0.0215(15) 0.0374(16) -0.0167(15)
C3 0.0505(16) 0.0504(18) 0.0476(15) -0.0099(14) 0.0240(12) -0.0065(14)
C4 0.0568(16) 0.0374(15) 0.0469(16) -0.0026(13) 0.0293(13) -0.0008(13)
C5 0.0511(16) 0.0427(16) 0.0468(16) -0.0059(12) 0.0322(14) -0.0082(13)
C6 0.0450(16) 0.0473(17) 0.0503(16) -0.0004(14) 0.0261(13) -0.0007(13)
C7 0.0538(16) 0.0500(17) 0.0411(14) 0.0031(14) 0.0209(12) -0.0036(14)
C8 0.0558(17) 0.0415(16) 0.0575(18) 0.0031(14) 0.0240(14) -0.0038(13)
C9 0.0581(17) 0.0360(16) 0.0562(18) -0.0121(13) 0.0232(15) -0.0097(13)
C10 0.0468(16) 0.0542(17) 0.0417(14) -0.0007(14) 0.0200(12) -0.0010(14)
C11 0.0438(15) 0.0411(15) 0.0501(16) -0.0021(13) 0.0269(13) -0.0034(12)
C12 0.0504(16) 0.0395(15) 0.0504(17) -0.0096(13) 0.0273(13) -0.0078(12)
C13 0.0510(16) 0.0423(15) 0.0411(14) -0.0016(12) 0.0248(12) -0.0059(13)
C14 0.0425(15) 0.0407(15) 0.0493(15) -0.0090(12) 0.0283(12) -0.0071(12)
C15 0.0533(18) 0.0414(16) 0.076(2) -0.0104(14) 0.0265(14) -0.0015(13)
C16 0.063(2) 0.080(2) 0.091(2) -0.0485(19) 0.0387(19) -0.0058(18)
C17 0.0567(19) 0.107(2) 0.0617(19) -0.0383(19) 0.0336(16) -0.0188(19)
C18 0.0585(18) 0.087(2) 0.0464(16) -0.0026(15) 0.0321(14) -0.0130(15)
C19 0.100(2) 0.069(2) 0.0674(19) 0.0227(15) 0.0414(17) 0.0409(18)
C20 0.0446(16) 0.098(2) 0.0504(16) 0.0029(15) 0.0229(13) 0.0038(16)
C21 0.0587(19) 0.078(2) 0.0653(18) 0.0294(15) 0.0330(15) 0.0208(15)
C22 0.0582(18) 0.0733(19) 0.0455(16) -0.0152(14) 0.0261(14) -0.0175(15)
C23 0.0375(14) 0.0486(14) 0.0430(14) -0.0026(12) 0.0211(11) -0.0002(12)
C24 0.0398(14) 0.0513(15) 0.0362(13) -0.0039(11) 0.0214(11) -0.0039(12)
C25 0.0486(15) 0.0512(16) 0.0355(13) 0.0022(11) 0.0200(11) -0.0006(12)
C26 0.0571(18) 0.0584(17) 0.0518(17) 0.0004(13) 0.0303(14) -0.0118(14)
C27 0.0412(15) 0.069(2) 0.0527(17) 0.0018(13) 0.0239(13) -0.0099(13)
C28 0.0351(15) 0.074(2) 0.0518(16) 0.0012(13) 0.0238(12) 0.0029(13)
C29 0.0457(16) 0.0701(18) 0.0408(15) -0.0050(13) 0.0215(12) -0.0048(13)
C30 0.0663(19) 0.0687(18) 0.0592(17) 0.0223(15) 0.0342(15) 0.0114(15)
C31 0.0438(16) 0.0849(19) 0.0364(15) 0.0031(13) 0.0152(11) -0.0028(14)
C32 0.0576(16) 0.0632(18) 0.0612(16) -0.0209(13) 0.0383(13) -0.0093(14)
Li1 0.054(3) 0.044(2) 0.044(2) -0.0011(18) 0.0280(19) -0.0001(19)
Li2 0.048(2) 0.043(2) 0.049(2) 0.0077(19) 0.0281(19) 0.012(2)
N1 0.0477(13) 0.0535(14) 0.0477(12) 0.0019(11) 0.0255(11) 0.0063(11)
N2 0.0435(12) 0.0421(12) 0.0415(12) 0.0029(10) 0.0208(9) -0.0002(11)
N3 0.0449(12) 0.0479(12) 0.0413(11) 0.0066(11) 0.0238(10) 0.0039(10)
N4 0.0383(12) 0.0520(13) 0.0360(11) -0.0033(10) 0.0162(9) -0.0027(10)

_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
C1 C2 1.372(3) . ?
C1 C6 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 Li1 2.215(4) . ?
C5 Li2 2.248(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(3) . ?
C7 C12 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 Li2 2.206(4) . ?
C11 Li1 2.252(4) . ?
C12 H12 0.9500 . ?
C13 N1 1.482(3) . ?
C13 C18 1.518(3) . ?
C13 C14 1.524(3) . ?
C13 H13 1.0000 . ?
C14 N2 1.482(3) . ?
C14 C15 1.513(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.528(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.495(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N1 1.474(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.465(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.470(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.457(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.494(3) . ?
C23 C24 1.531(3) . ?
C23 C28 1.534(3) . ?
C23 H23 1.0000 . ?
C24 N4 1.484(3) . ?
C24 C25 1.526(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.541(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.502(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N3 1.467(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N3 1.464(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N4 1.466(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N4 1.477(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Li1 N1 2.125(4) . ?
Li1 N2 2.140(4) . ?
Li1 Li2 2.542(5) . ?
Li2 N4 2.138(4) . ?
Li2 N3 2.184(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
C2 C1 C6 119.5(2) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 124.6(2) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C4 C5 C6 112.2(2) . . ?
C4 C5 Li1 109.95(19) . . ?
C6 C5 Li1 131.03(19) . . ?
C4 C5 Li2 113.37(19) . . ?
C6 C5 Li2 113.30(19) . . ?
Li1 C5 Li2 69.43(15) . . ?
C1 C6 C5 124.7(2) . . ?
C1 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C12 C7 H7 120.1 . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 124.4(2) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C12 C11 C10 111.5(2) . . ?
C12 C11 Li2 98.25(18) . . ?
C10 C11 Li2 137.1(2) . . ?
C12 C11 Li1 106.54(18) . . ?
C10 C11 Li1 125.7(2) . . ?
Li2 C11 Li1 69.52(15) . . ?
C7 C12 C11 125.4(2) . . ?
C7 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
N1 C13 C18 115.86(19) . . ?
N1 C13 C14 113.10(18) . . ?
C18 C13 C14 111.48(19) . . ?
N1 C13 H13 105.1 . . ?
C18 C13 H13 105.1 . . ?
C14 C13 H13 105.1 . . ?
N2 C14 C15 113.93(19) . . ?
N2 C14 C13 110.27(17) . . ?
C15 C14 C13 113.45(19) . . ?
N2 C14 H14 106.2 . . ?
C15 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C14 C15 C16 109.1(2) . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 112.8(2) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 110.2(2) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C13 115.8(2) . . ?
C17 C18 H18A 108.3 . . ?
C13 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C13 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 112.43(18) . . ?
N3 C23 C28 117.08(18) . . ?
C24 C23 C28 111.01(18) . . ?
N3 C23 H23 105.0 . . ?
C24 C23 H23 105.0 . . ?
C28 C23 H23 105.0 . . ?
N4 C24 C25 113.62(18) . . ?
N4 C24 C23 110.48(17) . . ?
C25 C24 C23 112.18(18) . . ?
N4 C24 H24 106.7 . . ?
C25 C24 H24 106.7 . . ?
C23 C24 H24 106.7 . . ?
C24 C25 C26 109.40(18) . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 112.81(18) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 111.42(19) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 115.35(19) . . ?
C27 C28 H28A 108.4 . . ?
C23 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C23 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 Li1 N2 83.15(15) . . ?
N1 Li1 C5 113.57(18) . . ?
N2 Li1 C5 120.28(19) . . ?
N1 Li1 C11 124.66(19) . . ?
N2 Li1 C11 109.65(17) . . ?
C5 Li1 C11 105.31(17) . . ?
N1 Li1 Li2 123.76(19) . . ?
N2 Li1 Li2 152.87(19) . . ?
C5 Li1 Li2 55.89(13) . . ?
C11 Li1 Li2 54.38(13) . . ?
N4 Li2 N3 82.32(15) . . ?
N4 Li2 C11 120.95(18) . . ?
N3 Li2 C11 116.17(18) . . ?
N4 Li2 C5 106.58(17) . . ?
N3 Li2 C5 124.13(18) . . ?
C11 Li2 C5 105.78(18) . . ?
N4 Li2 Li1 150.4(2) . . ?
N3 Li2 Li1 126.62(18) . . ?
C11 Li2 Li1 56.10(13) . . ?
C5 Li2 Li1 54.68(13) . . ?
C20 N1 C19 107.80(19) . . ?
C20 N1 C13 116.15(18) . . ?
C19 N1 C13 109.5(2) . . ?
C20 N1 Li1 102.76(17) . . ?
C19 N1 Li1 111.24(18) . . ?
C13 N1 Li1 109.20(17) . . ?
C22 N2 C21 107.59(17) . . ?
C22 N2 C14 109.02(17) . . ?
C21 N2 C14 112.78(19) . . ?
C22 N2 Li1 105.41(17) . . ?
C21 N2 Li1 114.54(18) . . ?
C14 N2 Li1 107.16(15) . . ?
C30 N3 C29 107.54(17) . . ?
C30 N3 C23 109.66(18) . . ?
C29 N3 C23 115.36(18) . . ?
C30 N3 Li2 112.79(17) . . ?
C29 N3 Li2 102.94(16) . . ?
C23 N3 Li2 108.50(16) . . ?
C31 N4 C32 107.26(18) . . ?
C31 N4 C24 112.20(17) . . ?
C32 N4 C24 109.81(18) . . ?
C31 N4 Li2 116.59(17) . . ?
C32 N4 Li2 104.99(17) . . ?
C24 N4 Li2 105.68(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 905051'
#######################################################################
#
#                 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.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H27 Li N2'
_chemical_formula_sum            'C13 H27 Li N2'
_chemical_formula_weight         218.31
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.625(5)
_cell_length_b                   12.896(5)
_cell_length_c                   13.322(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.61(6)
_cell_angle_gamma                90.00
_cell_volume                     1477.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4922
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9778
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14138
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1839
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4922
_reflns_number_gt                1921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(3)
_refine_ls_number_reflns         4922
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0368
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
C1 C 0.5382(6) 0.5785(4) 0.8640(4) 0.0676(15) Uani 1 1 d . . .
C2 C 0.6502(6) 0.5120(3) 0.9059(4) 0.0591(13) Uani 1 1 d . . .
C3 C 0.6573(6) 0.4591(4) 0.9946(4) 0.0637(15) Uani 1 1 d . . .
C4 C 0.1303(5) 0.4810(3) 0.9418(3) 0.0848(14) Uani 1 1 d . . .
H4A H 0.1021 0.5003 0.8716 0.127 Uiso 1 1 calc R . .
H4B H 0.1851 0.5388 0.9768 0.127 Uiso 1 1 calc R . .
H4C H 0.0358 0.4649 0.9750 0.127 Uiso 1 1 calc R . .
C5 C 0.2669(4) 0.3563(3) 1.0494(2) 0.0790(14) Uani 1 1 d . . .
H5A H 0.3203 0.4125 1.0878 0.118 Uiso 1 1 calc R . .
H5B H 0.3341 0.2949 1.0512 0.118 Uiso 1 1 calc R . .
H5C H 0.1698 0.3395 1.0792 0.118 Uiso 1 1 calc R . .
C6 C 0.1605(4) 0.3057(2) 0.8782(2) 0.0346(9) Uani 1 1 d . . .
H6 H 0.1187 0.3403 0.8146 0.041 Uiso 1 1 calc R . .
C7 C 0.0260(4) 0.2491(3) 0.9189(2) 0.0440(10) Uani 1 1 d . . .
H7A H -0.0539 0.3001 0.9353 0.053 Uiso 1 1 calc R . .
H7B H 0.0629 0.2131 0.9819 0.053 Uiso 1 1 calc R . .
C8 C -0.0469(4) 0.1705(2) 0.8444(3) 0.0448(10) Uani 1 1 d . . .
H8A H -0.1316 0.1333 0.8750 0.054 Uiso 1 1 calc R . .
H8B H -0.0923 0.2069 0.7835 0.054 Uiso 1 1 calc R . .
C9 C 0.0732(4) 0.0942(2) 0.8154(3) 0.0505(11) Uani 1 1 d . . .
H9A H 0.0262 0.0464 0.7633 0.061 Uiso 1 1 calc R . .
H9B H 0.1105 0.0525 0.8749 0.061 Uiso 1 1 calc R . .
C10 C 0.2089(4) 0.1510(3) 0.7750(2) 0.0454(10) Uani 1 1 d . . .
H10A H 0.1724 0.1872 0.7119 0.054 Uiso 1 1 calc R . .
H10B H 0.2888 0.1000 0.7587 0.054 Uiso 1 1 calc R . .
C11 C 0.2821(4) 0.2296(2) 0.8494(2) 0.0340(9) Uani 1 1 d . . .
H11 H 0.3194 0.1908 0.9117 0.041 Uiso 1 1 calc R . .
C12 C 0.3907(4) 0.3219(3) 0.7081(2) 0.0624(12) Uani 1 1 d . . .
H12A H 0.3828 0.2621 0.6626 0.094 Uiso 1 1 calc R . .
H12B H 0.4771 0.3663 0.6912 0.094 Uiso 1 1 calc R . .
H12C H 0.2935 0.3615 0.7008 0.094 Uiso 1 1 calc R . .
C13 C 0.5596(4) 0.2201(3) 0.8250(3) 0.0705(13) Uani 1 1 d . . .
H13A H 0.5806 0.2007 0.8960 0.106 Uiso 1 1 calc R . .
H13B H 0.6483 0.2588 0.8028 0.106 Uiso 1 1 calc R . .
H13C H 0.5432 0.1573 0.7841 0.106 Uiso 1 1 calc R . .
C14 C 1.1929(5) 0.0720(3) 0.4949(4) 0.0529(12) Uani 1 1 d . . .
C15 C 1.1865(5) 0.0193(3) 0.4053(4) 0.0531(12) Uani 1 1 d . . .
C16 C 1.0763(6) -0.0485(3) 0.3643(4) 0.0603(14) Uani 1 1 d . . .
C17 C 0.7911(4) 0.1351(3) 0.5741(2) 0.0788(13) Uani 1 1 d . . .
H17A H 0.6890 0.1453 0.6001 0.118 Uiso 1 1 calc R . .
H17B H 0.8620 0.1901 0.5996 0.118 Uiso 1 1 calc R . .
H17C H 0.8330 0.0675 0.5964 0.118 Uiso 1 1 calc R . .
C18 C 0.6741(4) 0.0516(2) 0.4264(2) 0.0578(12) Uani 1 1 d . . .
H18A H 0.5712 0.0591 0.4518 0.087 Uiso 1 1 calc R . .
H18B H 0.7207 -0.0142 0.4501 0.087 Uiso 1 1 calc R . .
H18C H 0.6638 0.0524 0.3526 0.087 Uiso 1 1 calc R . .
C19 C 0.7180(4) 0.2406(3) 0.4260(2) 0.0386(9) Uani 1 1 d . . .
H19 H 0.7750 0.2941 0.4690 0.046 Uiso 1 1 calc R . .
C20 C 0.5433(4) 0.2599(3) 0.4344(3) 0.0545(12) Uani 1 1 d . . .
H20A H 0.4819 0.2080 0.3934 0.065 Uiso 1 1 calc R . .
H20B H 0.5191 0.2517 0.5053 0.065 Uiso 1 1 calc R . .
C21 C 0.4988(4) 0.3671(3) 0.3984(3) 0.0753(14) Uani 1 1 d . . .
H21A H 0.3861 0.3778 0.4038 0.090 Uiso 1 1 calc R . .
H21B H 0.5560 0.4189 0.4419 0.090 Uiso 1 1 calc R . .
C22 C 0.5351(5) 0.3832(3) 0.2914(3) 0.0707(14) Uani 1 1 d . . .
H22A H 0.5049 0.4543 0.2697 0.085 Uiso 1 1 calc R . .
H22B H 0.4745 0.3336 0.2472 0.085 Uiso 1 1 calc R . .
C23 C 0.7079(4) 0.3674(3) 0.2815(3) 0.0490(11) Uani 1 1 d . . .
H23A H 0.7678 0.4212 0.3210 0.059 Uiso 1 1 calc R . .
H23B H 0.7297 0.3750 0.2101 0.059 Uiso 1 1 calc R . .
C24 C 0.7606(4) 0.2585(2) 0.3199(2) 0.0349(10) Uani 1 1 d . . .
H24 H 0.6994 0.2072 0.2766 0.042 Uiso 1 1 calc R . .
C25 C 1.0328(4) 0.3141(3) 0.3570(3) 0.0676(12) Uani 1 1 d . . .
H25A H 1.1402 0.2891 0.3574 0.101 Uiso 1 1 calc R . .
H25B H 1.0072 0.3267 0.4263 0.101 Uiso 1 1 calc R . .
H25C H 1.0220 0.3788 0.3185 0.101 Uiso 1 1 calc R . .
C26 C 0.9563(4) 0.2230(3) 0.2049(2) 0.0830(14) Uani 1 1 d . . .
H26A H 0.8837 0.1722 0.1728 0.124 Uiso 1 1 calc R . .
H26B H 1.0633 0.1987 0.2007 0.124 Uiso 1 1 calc R . .
H26C H 0.9426 0.2898 0.1703 0.124 Uiso 1 1 calc R . .
Li1 Li 0.4435(7) 0.4173(4) 0.8947(4) 0.0421(17) Uani 1 1 d . . .
Li2 Li 0.9775(7) 0.1109(5) 0.3985(4) 0.0482(18) Uani 1 1 d . . .
N1 N 0.2322(3) 0.3893(2) 0.9450(2) 0.0420(8) Uani 1 1 d . . .
N2 N 0.4190(3) 0.2853(2) 0.8135(2) 0.0406(8) Uani 1 1 d . . .
N3 N 0.7747(3) 0.1384(2) 0.4637(2) 0.0416(8) Uani 1 1 d . . .
N4 N 0.9258(3) 0.2352(2) 0.3099(2) 0.0408(8) Uani 1 1 d . . .
H200 H 1.100(3) -0.079(2) 0.292(2) 0.076(14) Uiso 1 1 d . . .
H100 H 0.734(4) 0.415(3) 1.021(3) 0.096(17) Uiso 1 1 d . . .
H14B H 1.278(3) 0.1221(19) 0.5157(17) 0.023(8) Uiso 1 1 d . . .
H201 H 1.001(3) -0.075(2) 0.403(2) 0.026(11) Uiso 1 1 d . . .
H101 H 0.596(3) 0.484(2) 1.0350(19) 0.017(10) Uiso 1 1 d . . .
H202 H 1.273(3) 0.037(2) 0.362(2) 0.047(11) Uiso 1 1 d . . .
H102 H 0.734(4) 0.487(2) 0.861(2) 0.069(14) Uiso 1 1 d . . .
H14A H 1.134(4) 0.058(2) 0.551(2) 0.055(13) Uiso 1 1 d . . .
H1B H 0.544(4) 0.605(3) 0.799(2) 0.079(16) Uiso 1 1 d . . .
H1A H 0.453(4) 0.614(2) 0.916(2) 0.112(16) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.061(4) 0.058(4) 0.082(5) 0.011(3) -0.007(3) -0.011(3)
C2 0.055(4) 0.059(3) 0.062(4) -0.015(3) -0.002(3) -0.028(3)
C3 0.037(3) 0.090(4) 0.061(4) -0.012(3) -0.014(3) -0.002(3)
C4 0.078(4) 0.069(3) 0.107(3) -0.051(3) 0.006(3) 0.011(2)
C5 0.072(3) 0.130(4) 0.035(3) -0.018(3) 0.011(2) -0.037(3)
C6 0.034(2) 0.037(2) 0.031(2) -0.002(2) -0.0036(19) 0.0003(19)
C7 0.039(3) 0.047(3) 0.048(2) -0.001(2) 0.012(2) 0.008(2)
C8 0.028(2) 0.049(3) 0.057(3) 0.008(2) 0.001(2) -0.0033(19)
C9 0.044(3) 0.047(3) 0.058(3) 0.003(2) -0.008(2) 0.001(2)
C10 0.038(3) 0.032(2) 0.066(3) -0.010(2) 0.001(2) 0.002(2)
C11 0.024(2) 0.039(2) 0.039(2) 0.003(2) 0.0031(18) 0.006(2)
C12 0.068(3) 0.077(3) 0.046(3) -0.006(2) 0.030(2) -0.024(2)
C13 0.032(3) 0.064(3) 0.117(4) -0.011(3) 0.020(2) 0.004(2)
C14 0.041(3) 0.060(3) 0.056(4) 0.000(3) -0.009(3) 0.004(2)
C15 0.038(3) 0.061(3) 0.059(4) 0.000(3) -0.002(3) 0.012(2)
C16 0.064(4) 0.054(3) 0.062(4) 0.001(3) -0.002(3) 0.006(3)
C17 0.084(4) 0.116(3) 0.035(2) 0.012(2) 0.001(2) -0.006(3)
C18 0.055(3) 0.049(3) 0.069(3) 0.018(2) 0.005(2) -0.008(2)
C19 0.034(2) 0.052(2) 0.030(2) -0.011(2) 0.0038(18) -0.005(2)
C20 0.046(3) 0.067(3) 0.051(3) -0.015(2) 0.005(2) 0.001(2)
C21 0.033(3) 0.076(4) 0.117(4) -0.039(3) 0.008(3) 0.005(2)
C22 0.058(3) 0.040(3) 0.107(4) 0.000(3) -0.036(3) 0.010(2)
C23 0.052(3) 0.046(3) 0.049(3) 0.004(2) 0.004(2) 0.002(2)
C24 0.051(3) 0.023(2) 0.030(2) -0.0028(18) -0.0053(19) -0.0006(18)
C25 0.034(3) 0.054(2) 0.117(3) 0.012(3) 0.012(3) -0.005(2)
C26 0.104(4) 0.089(3) 0.063(3) 0.009(3) 0.046(3) 0.018(3)
Li1 0.049(5) 0.040(4) 0.037(4) -0.011(3) 0.006(3) -0.013(3)
Li2 0.034(4) 0.044(4) 0.066(4) 0.015(4) 0.004(4) 0.004(3)
N1 0.036(2) 0.046(2) 0.044(2) -0.0111(18) 0.0052(16) 0.0032(16)
N2 0.034(2) 0.045(2) 0.044(2) -0.0058(16) 0.0107(17) 0.0000(16)
N3 0.044(2) 0.048(2) 0.0331(19) 0.0079(17) 0.0022(16) -0.0060(17)
N4 0.040(2) 0.041(2) 0.043(2) 0.0020(18) 0.0146(17) 0.0014(17)

_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
C1 C2 1.376(6) . ?
C1 H1B 0.93(3) . ?
C1 H1A 1.15(3) . ?
C2 C3 1.361(6) . ?
C2 Li1 2.156(7) . ?
C2 H102 1.03(3) . ?
C3 Li1 2.252(7) . ?
C3 H100 0.92(3) . ?
C3 H101 0.85(2) . ?
C4 N1 1.472(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.462(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.499(3) . ?
C6 C11 1.508(4) . ?
C6 C7 1.507(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.502(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.493(4) . ?
C11 H11 1.0000 . ?
C12 N2 1.484(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.473(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.370(5) . ?
C14 Li2 2.229(7) . ?
C14 H14B 1.00(2) . ?
C14 H14A 0.96(3) . ?
C15 C16 1.372(5) . ?
C15 Li2 2.151(7) . ?
C15 H202 1.01(3) . ?
C16 Li2 2.285(8) . ?
C16 H200 1.07(3) . ?
C16 H201 0.92(2) . ?
C17 N3 1.467(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.477(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N3 1.479(4) . ?
C19 C24 1.507(4) . ?
C19 C20 1.540(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.504(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.498(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.521(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.550(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.472(4) . ?
C24 H24 1.0000 . ?
C25 N4 1.479(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.453(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Li1 N1 2.024(7) . ?
Li1 N2 2.019(6) . ?
Li2 N4 2.020(6) . ?
Li2 N3 2.046(7) . ?

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
C2 C1 H1B 121(2) . . ?
C2 C1 H1A 117.9(17) . . ?
H1B C1 H1A 120(3) . . ?
C3 C2 C1 130.2(5) . . ?
C3 C2 Li1 75.9(3) . . ?
C1 C2 Li1 77.0(3) . . ?
C3 C2 H102 111.3(18) . . ?
C1 C2 H102 117.7(18) . . ?
Li1 C2 H102 113.6(18) . . ?
C2 C3 Li1 68.2(3) . . ?
C2 C3 H100 128(2) . . ?
Li1 C3 H100 127(3) . . ?
C2 C3 H101 112(2) . . ?
Li1 C3 H101 86.6(19) . . ?
H100 C3 H101 117(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C11 110.9(3) . . ?
N1 C6 C7 115.3(3) . . ?
C11 C6 C7 110.4(3) . . ?
N1 C6 H6 106.6 . . ?
C11 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 110.4(3) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 110.0(3) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C11 112.6(3) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C6 110.7(3) . . ?
N2 C11 C10 114.2(3) . . ?
C6 C11 C10 109.8(3) . . ?
N2 C11 H11 107.3 . . ?
C6 C11 H11 107.3 . . ?
C10 C11 H11 107.3 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Li2 68.7(3) . . ?
C15 C14 H14B 122.6(15) . . ?
Li2 C14 H14B 125.0(14) . . ?
C15 C14 H14A 127.2(19) . . ?
Li2 C14 H14A 91.2(19) . . ?
H14B C14 H14A 109(2) . . ?
C14 C15 C16 129.8(5) . . ?
C14 C15 Li2 74.9(3) . . ?
C16 C15 Li2 77.4(3) . . ?
C14 C15 H202 114.2(16) . . ?
C16 C15 H202 115.8(16) . . ?
Li2 C15 H202 120.7(17) . . ?
C15 C16 Li2 66.7(3) . . ?
C15 C16 H200 114.4(17) . . ?
Li2 C16 H200 127.4(17) . . ?
C15 C16 H201 121(2) . . ?
Li2 C16 H201 86.0(19) . . ?
H200 C16 H201 124(3) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C24 110.8(3) . . ?
N3 C19 C20 114.7(3) . . ?
C24 C19 C20 110.9(3) . . ?
N3 C19 H19 106.6 . . ?
C24 C19 H19 106.6 . . ?
C20 C19 H19 106.6 . . ?
C21 C20 C19 110.6(3) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.3(3) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.2(3) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 110.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 C19 111.4(3) . . ?
N4 C24 C23 114.5(3) . . ?
C19 C24 C23 111.2(3) . . ?
N4 C24 H24 106.4 . . ?
C19 C24 H24 106.4 . . ?
C23 C24 H24 106.4 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 Li1 N2 88.2(3) . . ?
N1 Li1 C2 147.1(3) . . ?
N2 Li1 C2 124.4(3) . . ?
N1 Li1 C3 124.3(3) . . ?
N2 Li1 C3 124.4(3) . . ?
C2 Li1 C3 35.90(18) . . ?
N4 Li2 N3 87.4(2) . . ?
N4 Li2 C15 127.3(3) . . ?
N3 Li2 C15 145.1(3) . . ?
N4 Li2 C14 130.6(3) . . ?
N3 Li2 C14 119.7(3) . . ?
C15 Li2 C14 36.39(16) . . ?
N4 Li2 C16 131.8(3) . . ?
N3 Li2 C16 125.9(3) . . ?
C15 Li2 C16 35.88(18) . . ?
C14 Li2 C16 66.7(2) . . ?
C5 N1 C4 109.7(3) . . ?
C5 N1 C6 113.5(3) . . ?
C4 N1 C6 110.1(3) . . ?
C5 N1 Li1 104.2(3) . . ?
C4 N1 Li1 113.5(3) . . ?
C6 N1 Li1 105.8(2) . . ?
C13 N2 C12 110.6(3) . . ?
C13 N2 C11 110.9(3) . . ?
C12 N2 C11 112.5(3) . . ?
C13 N2 Li1 112.1(3) . . ?
C12 N2 Li1 104.0(2) . . ?
C11 N2 Li1 106.6(3) . . ?
C17 N3 C18 108.7(3) . . ?
C17 N3 C19 111.6(3) . . ?
C18 N3 C19 113.1(3) . . ?
C17 N3 Li2 113.8(3) . . ?
C18 N3 Li2 103.0(3) . . ?
C19 N3 Li2 106.3(2) . . ?
C26 N4 C24 111.2(3) . . ?
C26 N4 C25 109.1(3) . . ?
C24 N4 C25 113.3(3) . . ?
C26 N4 Li2 115.4(3) . . ?
C24 N4 Li2 106.2(3) . . ?
C25 N4 Li2 101.4(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.026
_database_code_depnum_ccdc_archive 'CCDC 905052'
#######################################################################
#
#                 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.
#
data_0485
#TrackingRef '14534_web_deposit_cif_file_2_PriscaK.Eckert_1349693772.7.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H63 Li3 N4'
_chemical_formula_sum            'C29 H63 Li3 N4'
_chemical_formula_weight         488.65
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.0087(6)
_cell_length_b                   14.0310(6)
_cell_length_c                   20.1060(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.561(4)
_cell_angle_gamma                90.00
_cell_volume                     3384.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6623
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35288
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6623
_reflns_number_gt                3791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         6623
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
C1 C 0.22179(17) 0.51089(11) 0.24877(7) 0.0517(5) Uani 1 1 d . . .
H1A H 0.1792 0.5668 0.2620 0.078 Uiso 1 1 calc R . .
H1B H 0.3015 0.5262 0.2509 0.078 Uiso 1 1 calc R . .
H1C H 0.2078 0.4579 0.2790 0.078 Uiso 1 1 calc R . .
C2 C 0.06582(14) 0.47032(11) 0.17739(8) 0.0469(4) Uani 1 1 d . . .
H2A H 0.0399 0.4562 0.1315 0.070 Uiso 1 1 calc R . .
H2B H 0.0299 0.5287 0.1924 0.070 Uiso 1 1 calc R . .
H2C H 0.0467 0.4173 0.2064 0.070 Uiso 1 1 calc R . .
C3 C 0.24163(12) 0.39476(10) 0.15711(7) 0.0315(4) Uani 1 1 d . . .
H3 H 0.1995 0.3405 0.1762 0.038 Uiso 1 1 calc R . .
C4 C 0.36219(13) 0.38266(10) 0.18204(7) 0.0412(4) Uani 1 1 d . . .
H4A H 0.3668 0.3854 0.2313 0.049 Uiso 1 1 calc R . .
H4B H 0.4078 0.4353 0.1649 0.049 Uiso 1 1 calc R . .
C5 C 0.40776(15) 0.28718(11) 0.15874(8) 0.0505(5) Uani 1 1 d . . .
H5A H 0.4865 0.2808 0.1749 0.061 Uiso 1 1 calc R . .
H5B H 0.3649 0.2348 0.1784 0.061 Uiso 1 1 calc R . .
C6 C 0.40094(14) 0.27788(11) 0.08356(8) 0.0475(5) Uani 1 1 d . . .
H6A H 0.4249 0.2131 0.0709 0.057 Uiso 1 1 calc R . .
H6B H 0.4522 0.3244 0.0640 0.057 Uiso 1 1 calc R . .
C7 C 0.28241(13) 0.29566(10) 0.05581(7) 0.0387(4) Uani 1 1 d . . .
H7A H 0.2360 0.2401 0.0669 0.046 Uiso 1 1 calc R . .
H7B H 0.2839 0.2992 0.0067 0.046 Uiso 1 1 calc R . .
C8 C 0.22579(12) 0.38600(9) 0.08089(6) 0.0293(4) Uani 1 1 d . . .
H8 H 0.1442 0.3748 0.0724 0.035 Uiso 1 1 calc R . .
C9 C 0.17418(14) 0.48636(11) -0.01407(7) 0.0415(4) Uani 1 1 d . . .
H9A H 0.1889 0.4352 -0.0457 0.062 Uiso 1 1 calc R . .
H9B H 0.1867 0.5482 -0.0351 0.062 Uiso 1 1 calc R . .
H9C H 0.0967 0.4823 -0.0009 0.062 Uiso 1 1 calc R . .
C10 C 0.36369(14) 0.48938(10) 0.02442(8) 0.0422(4) Uani 1 1 d . . .
H10A H 0.4156 0.4834 0.0632 0.063 Uiso 1 1 calc R . .
H10B H 0.3712 0.5528 0.0047 0.063 Uiso 1 1 calc R . .
H10C H 0.3808 0.4407 -0.0085 0.063 Uiso 1 1 calc R . .
C11 C 0.04912(15) 0.73267(12) 0.14738(8) 0.0539(5) Uani 1 1 d . . .
H11A H 0.0663 0.8010 0.1482 0.081 Uiso 1 1 calc R . .
H11B H 0.0879 0.7013 0.1853 0.081 Uiso 1 1 calc R . .
H11C H -0.0315 0.7236 0.1502 0.081 Uiso 1 1 calc R . .
C12 C 0.08751(13) 0.68929(11) 0.08267(7) 0.0365(4) Uani 1 1 d . . .
C13 C 0.01462(13) 0.72981(11) 0.02510(8) 0.0465(5) Uani 1 1 d . . .
H13A H -0.0641 0.7232 0.0352 0.070 Uiso 1 1 calc R . .
H13B H 0.0290 0.6949 -0.0158 0.070 Uiso 1 1 calc R . .
H13C H 0.0323 0.7974 0.0191 0.070 Uiso 1 1 calc R . .
C14 C 0.36077(16) 0.75381(11) 0.19203(8) 0.0566(5) Uani 1 1 d . . .
H14A H 0.4292 0.7633 0.2196 0.085 Uiso 1 1 calc R . .
H14B H 0.3007 0.7331 0.2202 0.085 Uiso 1 1 calc R . .
H14C H 0.3396 0.8139 0.1700 0.085 Uiso 1 1 calc R . .
C15 C 0.38055(13) 0.67781(10) 0.13955(7) 0.0332(4) Uani 1 1 d . . .
C16 C 0.49038(14) 0.69981(11) 0.10762(8) 0.0490(5) Uani 1 1 d . . .
H16A H 0.4828 0.7588 0.0817 0.073 Uiso 1 1 calc R . .
H16B H 0.5096 0.6472 0.0782 0.073 Uiso 1 1 calc R . .
H16C H 0.5494 0.7076 0.1424 0.073 Uiso 1 1 calc R . .
C17 C 0.26008(18) 0.90205(12) 0.03111(8) 0.0427(4) Uani 1 1 d . . .
H17A H 0.2938(13) 0.9525(11) 0.0605(7) 0.048(5) Uiso 1 1 d . . .
C18 C 0.32467(16) 0.84508(12) -0.00767(8) 0.0417(4) Uani 1 1 d . . .
C19 C 0.29233(18) 0.77437(12) -0.05188(9) 0.0449(4) Uani 1 1 d . . .
H19A H 0.3465(15) 0.7348(11) -0.0759(8) 0.065(5) Uiso 1 1 d . . .
C20 C -0.00233(15) 0.98299(11) -0.09813(8) 0.0478(4) Uani 1 1 d . . .
H20A H 0.0345 1.0409 -0.0810 0.072 Uiso 1 1 calc R . .
H20B H -0.0257 0.9440 -0.0608 0.072 Uiso 1 1 calc R . .
H20C H -0.0678 1.0005 -0.1263 0.072 Uiso 1 1 calc R . .
C21 C 0.01864(15) 0.83864(12) -0.15675(9) 0.0575(5) Uani 1 1 d . . .
H21A H -0.0436 0.8524 -0.1885 0.086 Uiso 1 1 calc R . .
H21B H -0.0097 0.8080 -0.1171 0.086 Uiso 1 1 calc R . .
H21C H 0.0716 0.7959 -0.1775 0.086 Uiso 1 1 calc R . .
C22 C 0.10820(14) 0.98502(11) -0.19579(7) 0.0418(4) Uani 1 1 d . . .
H22 H 0.0381 1.0134 -0.2159 0.050 Uiso 1 1 calc R . .
C23 C 0.15851(17) 0.92571(14) -0.24986(8) 0.0670(6) Uani 1 1 d . . .
H23A H 0.1062 0.8742 -0.2638 0.080 Uiso 1 1 calc R . .
H23B H 0.2286 0.8959 -0.2323 0.080 Uiso 1 1 calc R . .
C24 C 0.1825(2) 0.98808(19) -0.30957(9) 0.0928(8) Uani 1 1 d . . .
H24A H 0.2165 0.9485 -0.3440 0.111 Uiso 1 1 calc R . .
H24B H 0.1113 1.0137 -0.3288 0.111 Uiso 1 1 calc R . .
C25 C 0.25983(18) 1.07015(17) -0.29143(9) 0.0811(7) Uani 1 1 d . . .
H25A H 0.2659 1.1125 -0.3305 0.097 Uiso 1 1 calc R . .
H25B H 0.3351 1.0450 -0.2794 0.097 Uiso 1 1 calc R . .
C26 C 0.21811(17) 1.12718(14) -0.23362(9) 0.0696(6) Uani 1 1 d . . .
H26A H 0.1536 1.1659 -0.2500 0.083 Uiso 1 1 calc R . .
H26B H 0.2777 1.1719 -0.2182 0.083 Uiso 1 1 calc R . .
C27 C 0.18262(14) 1.06854(11) -0.17351(8) 0.0437(4) Uani 1 1 d . . .
H27 H 0.1333 1.1118 -0.1485 0.052 Uiso 1 1 calc R . .
C28 C 0.38024(16) 1.01683(14) -0.15065(10) 0.0669(6) Uani 1 1 d . . .
H28A H 0.4083 1.0726 -0.1740 0.100 Uiso 1 1 calc R . .
H28B H 0.3719 0.9633 -0.1818 0.100 Uiso 1 1 calc R . .
H28C H 0.4330 0.9995 -0.1141 0.100 Uiso 1 1 calc R . .
C29 C 0.28912(18) 1.11492(12) -0.07338(9) 0.0708(6) Uani 1 1 d . . .
H29A H 0.3476 1.0956 -0.0406 0.106 Uiso 1 1 calc R . .
H29B H 0.2193 1.1251 -0.0510 0.106 Uiso 1 1 calc R . .
H29C H 0.3112 1.1742 -0.0950 0.106 Uiso 1 1 calc R . .
H12 H 0.0681(12) 0.6249(10) 0.0836(6) 0.037(4) Uiso 1 1 d . . .
H15 H 0.3926(11) 0.6196(9) 0.1646(6) 0.031(4) Uiso 1 1 d . . .
H18 H 0.4037(14) 0.8585(10) -0.0073(7) 0.045(5) Uiso 1 1 d . . .
H17B H 0.1822(14) 0.8921(10) 0.0350(7) 0.044(5) Uiso 1 1 d . . .
H19B H 0.2184(14) 0.7501(10) -0.0569(7) 0.047(5) Uiso 1 1 d . . .
Li1 Li 0.2289(2) 0.59072(16) 0.11128(11) 0.0333(6) Uani 1 1 d . . .
Li2 Li 0.2566(2) 0.74311(16) 0.07047(12) 0.0405(7) Uani 1 1 d . . .
Li3 Li 0.2197(2) 0.91726(17) -0.08010(12) 0.0409(7) Uani 1 1 d . . .
N1 N 0.18687(11) 0.48346(8) 0.18002(5) 0.0334(3) Uani 1 1 d . . .
N2 N 0.24956(10) 0.47634(8) 0.04520(5) 0.0291(3) Uani 1 1 d . . .
N3 N 0.07547(11) 0.92855(8) -0.13741(6) 0.0363(3) Uani 1 1 d . . .
N4 N 0.27307(12) 1.03920(9) -0.12417(6) 0.0451(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0853(15) 0.0404(10) 0.0301(9) -0.0023(7) 0.0105(9) -0.0007(9)
C2 0.0432(12) 0.0412(9) 0.0581(11) 0.0071(8) 0.0216(9) 0.0034(8)
C3 0.0345(10) 0.0283(8) 0.0319(8) 0.0018(6) 0.0023(7) -0.0033(7)
C4 0.0436(11) 0.0431(9) 0.0360(9) 0.0014(7) -0.0089(8) 0.0013(8)
C5 0.0445(12) 0.0482(10) 0.0574(11) 0.0029(8) -0.0137(9) 0.0118(8)
C6 0.0433(11) 0.0420(10) 0.0570(11) -0.0054(8) 0.0014(9) 0.0153(8)
C7 0.0415(11) 0.0335(9) 0.0406(9) -0.0061(7) -0.0018(8) 0.0020(7)
C8 0.0253(9) 0.0282(8) 0.0340(8) -0.0020(7) -0.0019(7) -0.0026(6)
C9 0.0473(11) 0.0463(10) 0.0306(9) 0.0012(7) -0.0023(8) 0.0025(8)
C10 0.0378(11) 0.0435(10) 0.0464(10) -0.0011(8) 0.0130(8) -0.0035(8)
C11 0.0569(13) 0.0500(10) 0.0550(11) -0.0004(9) 0.0051(9) 0.0128(9)
C12 0.0374(10) 0.0271(9) 0.0447(10) 0.0024(7) -0.0025(8) 0.0021(7)
C13 0.0360(11) 0.0418(9) 0.0609(11) 0.0060(8) -0.0087(8) -0.0042(8)
C14 0.0781(15) 0.0455(10) 0.0443(10) -0.0084(8) -0.0190(10) 0.0093(9)
C15 0.0396(10) 0.0244(8) 0.0350(9) 0.0005(7) -0.0046(8) -0.0004(7)
C16 0.0391(11) 0.0523(10) 0.0543(11) 0.0088(8) -0.0117(9) -0.0119(8)
C17 0.0464(13) 0.0419(10) 0.0393(10) 0.0065(8) -0.0036(9) -0.0048(9)
C18 0.0302(11) 0.0496(11) 0.0446(10) 0.0208(9) -0.0045(9) -0.0022(9)
C19 0.0390(12) 0.0439(11) 0.0519(11) 0.0040(9) 0.0044(10) 0.0074(10)
C20 0.0481(12) 0.0549(11) 0.0413(10) 0.0052(8) 0.0108(9) 0.0056(9)
C21 0.0560(13) 0.0575(12) 0.0574(11) -0.0063(9) -0.0146(10) -0.0113(9)
C22 0.0341(10) 0.0615(11) 0.0293(9) 0.0034(8) -0.0018(7) 0.0066(8)
C23 0.0579(14) 0.1025(15) 0.0414(11) -0.0253(11) 0.0094(10) -0.0129(12)
C24 0.0640(16) 0.179(3) 0.0361(12) -0.0106(13) 0.0119(11) -0.0179(16)
C25 0.0545(14) 0.145(2) 0.0452(12) 0.0314(13) 0.0128(11) 0.0014(14)
C26 0.0630(15) 0.0868(15) 0.0592(13) 0.0362(11) 0.0051(11) 0.0011(11)
C27 0.0465(11) 0.0462(10) 0.0386(9) 0.0113(8) 0.0039(8) 0.0066(8)
C28 0.0413(13) 0.0876(14) 0.0709(13) 0.0202(11) -0.0080(11) -0.0007(11)
C29 0.1025(18) 0.0508(11) 0.0585(12) -0.0062(9) -0.0021(11) -0.0351(11)
Li1 0.0344(16) 0.0314(13) 0.0343(13) -0.0001(11) 0.0025(11) -0.0006(11)
Li2 0.0423(18) 0.0354(14) 0.0432(15) 0.0078(12) -0.0031(13) -0.0025(12)
Li3 0.0407(17) 0.0377(14) 0.0436(15) 0.0048(12) -0.0057(13) -0.0029(12)
N1 0.0389(9) 0.0314(7) 0.0305(7) 0.0004(5) 0.0071(6) -0.0010(6)
N2 0.0268(8) 0.0325(7) 0.0281(7) 0.0012(5) 0.0014(6) -0.0011(6)
N3 0.0395(9) 0.0387(7) 0.0303(7) -0.0016(6) -0.0018(6) 0.0002(6)
N4 0.0479(10) 0.0463(8) 0.0405(8) 0.0012(6) -0.0043(7) -0.0107(7)

_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
C1 N1 1.4774(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.4639(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.4902(17) . ?
C3 C4 1.5203(19) . ?
C3 C8 1.5407(18) . ?
C3 H3 1.0000 . ?
C4 C5 1.529(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5342(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.4905(17) . ?
C8 H8 1.0000 . ?
C9 N2 1.4707(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.4621(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5292(19) . ?
C12 Li2 2.191(3) . ?
C12 Li1 2.245(3) . ?
C12 H12 0.934(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.526(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(2) . ?
C15 Li2 2.191(3) . ?
C15 Li1 2.245(3) . ?
C15 H15 0.967(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.379(2) . ?
C17 Li3 2.277(3) . ?
C17 Li2 2.367(3) . ?
C17 H17A 0.996(15) . ?
C17 H17B 0.952(16) . ?
C18 C19 1.376(2) . ?
C18 Li3 2.138(3) . ?
C18 Li2 2.301(3) . ?
C18 H18 0.967(16) . ?
C19 Li3 2.249(3) . ?
C19 Li2 2.554(3) . ?
C19 H19A 0.996(18) . ?
C19 H19B 0.952(16) . ?
C20 N3 1.4648(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.4782(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.4837(19) . ?
C22 C23 1.516(2) . ?
C22 C27 1.529(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.538(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N4 1.4957(19) . ?
C27 H27 1.0000 . ?
C28 N4 1.449(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N4 1.4802(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Li1 N2 2.105(3) . ?
Li1 N1 2.120(3) . ?
Li1 Li2 2.319(3) . ?
Li1 H12 2.044(13) . ?
Li1 H15 2.234(12) . ?
Li3 N4 2.043(3) . ?
Li3 N3 2.043(3) . ?

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 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 114.72(11) . . ?
N1 C3 C8 109.73(10) . . ?
C4 C3 C8 113.11(12) . . ?
N1 C3 H3 106.2 . . ?
C4 C3 H3 106.2 . . ?
C8 C3 H3 106.2 . . ?
C3 C4 C5 110.21(12) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 112.15(12) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 111.00(14) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 115.77(11) . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 C7 116.57(12) . . ?
N2 C8 C3 113.15(10) . . ?
C7 C8 C3 110.86(11) . . ?
N2 C8 H8 105.0 . . ?
C7 C8 H8 105.0 . . ?
C3 C8 H8 105.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 108.21(13) . . ?
C11 C12 Li2 105.95(12) . . ?
C13 C12 Li2 106.81(12) . . ?
C11 C12 Li1 106.33(11) . . ?
C13 C12 Li1 145.46(13) . . ?
Li2 C12 Li1 63.03(10) . . ?
C11 C12 H12 106.5(9) . . ?
C13 C12 H12 103.9(8) . . ?
Li2 C12 H12 124.7(9) . . ?
Li1 C12 H12 65.5(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 108.31(13) . . ?
C16 C15 Li2 102.96(12) . . ?
C14 C15 Li2 91.37(11) . . ?
C16 C15 Li1 135.31(12) . . ?
C14 C15 Li1 113.94(13) . . ?
Li2 C15 Li1 63.05(9) . . ?
C16 C15 H15 106.2(8) . . ?
C14 C15 H15 104.7(8) . . ?
Li2 C15 H15 139.9(8) . . ?
Li1 C15 H15 76.9(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Li3 66.39(11) . . ?
C18 C17 Li2 70.22(12) . . ?
Li3 C17 Li2 114.23(11) . . ?
C18 C17 H17A 121.5(9) . . ?
Li3 C17 H17A 125.3(8) . . ?
Li2 C17 H17A 119.0(8) . . ?
C18 C17 H17B 122.7(9) . . ?
Li3 C17 H17B 85.8(9) . . ?
Li2 C17 H17B 78.6(8) . . ?
H17A C17 H17B 115.6(13) . . ?
C19 C18 C17 129.29(19) . . ?
C19 C18 Li3 76.16(12) . . ?
C17 C18 Li3 77.37(12) . . ?
C19 C18 Li2 83.93(13) . . ?
C17 C18 Li2 75.45(12) . . ?
Li3 C18 Li2 122.89(13) . . ?
C19 C18 H18 113.2(9) . . ?
C17 C18 H18 117.3(9) . . ?
Li3 C18 H18 117.5(8) . . ?
Li2 C18 H18 119.6(8) . . ?
C18 C19 Li3 67.38(11) . . ?
C18 C19 Li2 63.66(11) . . ?
Li3 C19 Li2 108.44(12) . . ?
C18 C19 H19A 122.9(10) . . ?
Li3 C19 H19A 129.0(9) . . ?
Li2 C19 H19A 120.8(9) . . ?
C18 C19 H19B 124.1(9) . . ?
Li3 C19 H19B 86.8(9) . . ?
Li2 C19 H19B 81.0(9) . . ?
H19A C19 H19B 112.0(13) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 113.73(13) . . ?
N3 C22 C27 110.46(11) . . ?
C23 C22 C27 112.61(15) . . ?
N3 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
C27 C22 H22 106.5 . . ?
C22 C23 C24 110.19(16) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 112.49(15) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.48(18) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 115.67(16) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N4 C27 C22 112.40(12) . . ?
N4 C27 C26 116.74(14) . . ?
C22 C27 C26 111.02(13) . . ?
N4 C27 H27 105.2 . . ?
C22 C27 H27 105.2 . . ?
C26 C27 H27 105.2 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 Li1 N1 84.75(9) . . ?
N2 Li1 C15 117.25(13) . . ?
N1 Li1 C15 115.83(11) . . ?
N2 Li1 C12 114.64(11) . . ?
N1 Li1 C12 113.88(13) . . ?
C15 Li1 C12 108.98(11) . . ?
N2 Li1 Li2 117.17(13) . . ?
N1 Li1 Li2 158.02(14) . . ?
C15 Li1 Li2 57.34(9) . . ?
C12 Li1 Li2 57.34(10) . . ?
N2 Li1 H12 98.2(4) . . ?
N1 Li1 H12 95.4(4) . . ?
C15 Li1 H12 133.4(4) . . ?
C12 Li1 H12 24.6(4) . . ?
Li2 Li1 H12 80.6(4) . . ?
N2 Li1 H15 108.4(3) . . ?
N1 Li1 H15 92.6(4) . . ?
C15 Li1 H15 24.9(3) . . ?
C12 Li1 H15 130.6(3) . . ?
Li2 Li1 H15 82.3(4) . . ?
H12 Li1 H15 152.8(5) . . ?
C15 Li2 C12 113.06(12) . . ?
C15 Li2 C18 116.17(13) . . ?
C12 Li2 C18 130.53(12) . . ?
C15 Li2 Li1 59.61(9) . . ?
C12 Li2 Li1 59.63(10) . . ?
C18 Li2 Li1 151.10(15) . . ?
C15 Li2 C17 125.76(13) . . ?
C12 Li2 C17 113.09(13) . . ?
C18 Li2 C17 34.33(7) . . ?
Li1 Li2 C17 172.55(16) . . ?
C15 Li2 C19 122.97(14) . . ?
C12 Li2 C19 111.31(11) . . ?
C18 Li2 C19 32.41(7) . . ?
Li1 Li2 C19 122.14(12) . . ?
C17 Li2 C19 60.66(8) . . ?
N4 Li3 N3 87.99(10) . . ?
N4 Li3 C18 120.37(14) . . ?
N3 Li3 C18 151.63(15) . . ?
N4 Li3 C19 136.94(16) . . ?
N3 Li3 C19 121.38(13) . . ?
C18 Li3 C19 36.46(7) . . ?
N4 Li3 C17 116.57(12) . . ?
N3 Li3 C17 134.34(16) . . ?
C18 Li3 C17 36.24(7) . . ?
C19 Li3 C17 66.77(9) . . ?
C2 N1 C1 107.85(13) . . ?
C2 N1 C3 109.56(11) . . ?
C1 N1 C3 113.34(11) . . ?
C2 N1 Li1 109.33(11) . . ?
C1 N1 Li1 111.05(10) . . ?
C3 N1 Li1 105.67(11) . . ?
C10 N2 C9 107.90(12) . . ?
C10 N2 C8 116.49(11) . . ?
C9 N2 C8 110.31(10) . . ?
C10 N2 Li1 102.90(11) . . ?
C9 N2 Li1 110.68(11) . . ?
C8 N2 Li1 108.31(10) . . ?
C20 N3 C21 106.79(14) . . ?
C20 N3 C22 110.24(11) . . ?
C21 N3 C22 112.52(12) . . ?
C20 N3 Li3 106.35(12) . . ?
C21 N3 Li3 116.87(11) . . ?
C22 N3 Li3 103.86(12) . . ?
C28 N4 C29 108.58(14) . . ?
C28 N4 C27 116.52(13) . . ?
C29 N4 C27 109.17(13) . . ?
C28 N4 Li3 106.19(13) . . ?
C29 N4 Li3 109.61(12) . . ?
C27 N4 Li3 106.60(12) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.030



_database_code_depnum_ccdc_archive 'CCDC 905053'