# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_li6-8mo_auto
_database_code_depnum_ccdc_archive 'CCDC 2365399'
loop_
_audit_author_name
_audit_author_address
'Jian Tang'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H29 Li N2'
_chemical_formula_sum            'C15 H29 Li N2'
_chemical_formula_weight         244.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9379(3)
_cell_length_b                   12.3047(4)
_cell_length_c                   14.7566(5)
_cell_angle_alpha                89.051(3)
_cell_angle_beta                 74.903(3)
_cell_angle_gamma                86.783(3)
_cell_volume                     1564.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.0170
_cell_measurement_theta_min      2.2750
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.714
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15299
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.025
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.714
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00   8.00   0.50    2.33    --   -6.80  92.00 -69.00   88
  2  ω     -9.00  59.00   0.50    2.33    --   -6.80  37.00 -30.00  136
  3  ω    -79.00   3.00   0.50    2.33    --   -6.80 -57.00-180.00  164
  4  ω    -36.00  11.00   0.50    2.33    --   -6.80 -92.00 177.00   94
  5  ω      3.00  29.00   0.50    2.33    --    3.52 -99.00  60.00   52
  6  ω    -18.00   7.00   0.50    2.33    --    3.52 -99.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0721818000
_diffrn_orient_matrix_UB_12      0.0182209000
_diffrn_orient_matrix_UB_13      -0.0267730000
_diffrn_orient_matrix_UB_21      -0.0026262000
_diffrn_orient_matrix_UB_22      -0.0350486000
_diffrn_orient_matrix_UB_23      -0.0371721000
_diffrn_orient_matrix_UB_31      -0.0394773000
_diffrn_orient_matrix_UB_32      0.0421072000
_diffrn_orient_matrix_UB_33      -0.0194931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5574
_reflns_number_total             7137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+1.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Li1-C27
 2.85 with sigma of 0.001
 C10-Li2
 2.85 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C18(H18), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,
 H12B), C14(H14A,H14B), C16(H16A,H16B), C20(H20A,H20B), C22(H22A,H22B),
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C15(H15A,H15B),
  C2(H2A,H2B), C17(H17A,H17B), C9(H9A,H9B), C19(H19A,H19B), C5(H5A,H5B),
 C21(H21A,H21B), C11(H11A,H11B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B),
 C13(H13A,H13B), C27(H27A,H27B), C29(H29A,H29B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.61525(17) 0.88818(13) 0.22068(10) 0.0210(3) Uani 1 1 d . . . . .
N1 N -0.13015(18) 0.73074(12) 0.65945(10) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.39502(18) 0.79630(12) 0.12344(10) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.10494(19) 0.56692(13) 0.69717(11) 0.0254(3) Uani 1 1 d . . . . .
C21 C 0.6451(2) 1.00484(16) 0.20484(14) 0.0275(4) Uani 1 1 d . . . . .
H1A H 0.607624 1.044363 0.265082 0.033 Uiso 1 1 calc R U . . .
H1B H 0.586372 1.035321 0.161083 0.033 Uiso 1 1 calc R U . . .
C10 C -0.1660(2) 0.84590(15) 0.68637(13) 0.0238(4) Uani 1 1 d . . . . .
H4A H -0.103500 0.866198 0.729243 0.029 Uiso 1 1 calc R U . . .
H4B H -0.277065 0.856459 0.720152 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4486(2) 0.87566(17) 0.26480(13) 0.0261(4) Uani 1 1 d . . . . .
H6A H 0.410895 0.932402 0.313418 0.031 Uiso 1 1 calc R U . . .
H6B H 0.435582 0.803859 0.296315 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7031(2) 0.84300(16) 0.28646(13) 0.0249(4) Uani 1 1 d . . . . .
H8A H 0.682626 0.765039 0.297756 0.030 Uiso 1 1 calc R U . . .
H8B H 0.666861 0.881466 0.347284 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3501(2) 0.88447(16) 0.19464(13) 0.0264(4) Uani 1 1 d D . . . .
H10A H 0.239355 0.880037 0.228465 0.032 Uiso 1 1 calc R U . . .
H10B H 0.363069 0.956024 0.162691 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3336(2) 0.69268(16) 0.16580(14) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.219623 0.702211 0.190926 0.033 Uiso 1 1 calc R U . . .
H12B H 0.378886 0.673211 0.218771 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1309(2) 0.91881(15) 0.60008(13) 0.0256(4) Uani 1 1 d . . . . .
H14A H -0.019295 0.909706 0.567214 0.031 Uiso 1 1 calc R U . . .
H14B H -0.153987 0.995873 0.619513 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3715(2) 0.60107(16) 0.09454(15) 0.0302(4) Uani 1 1 d . . . . .
H16A H 0.329881 0.532845 0.124980 0.036 Uiso 1 1 calc R U . . .
H16B H 0.485447 0.589561 0.070897 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8590(2) 0.77835(17) -0.01398(14) 0.0307(4) Uani 1 1 d . . . . .
H18 H 0.953816 0.800403 0.003518 0.037 Uiso 1 1 calc R U . . .
C6 C -0.2307(2) 0.70030(16) 0.59969(14) 0.0285(4) Uani 1 1 d . . . . .
H20A H -0.340713 0.709519 0.635747 0.034 Uiso 1 1 calc R U . . .
H20B H -0.208540 0.622625 0.582134 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9101(2) 0.97368(17) 0.22945(15) 0.0303(4) Uani 1 1 d . . . . .
H22A H 1.022203 0.979997 0.199977 0.036 Uiso 1 1 calc R U . . .
H22B H 0.882960 1.014206 0.289435 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8757(2) 0.85461(17) 0.24817(14) 0.0290(4) Uani 1 1 d . . . . .
H24A H 0.913608 0.812721 0.189168 0.035 Uiso 1 1 calc R U . . .
H24B H 0.930867 0.824641 0.293941 0.035 Uiso 1 1 calc R U . . .
C7 C -0.2051(2) 0.76955(17) 0.51088(14) 0.0297(4) Uani 1 1 d . . . . .
H26A H -0.098596 0.753800 0.471171 0.036 Uiso 1 1 calc R U . . .
H26B H -0.278877 0.750051 0.474800 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8161(2) 1.02231(17) 0.16458(15) 0.0307(4) Uani 1 1 d . . . . .
H28A H 0.832001 1.101236 0.156690 0.037 Uiso 1 1 calc R U . . .
H28B H 0.852315 0.987629 0.102061 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1575(2) 0.66208(16) 0.74508(13) 0.0293(4) Uani 1 1 d . . . . .
H30A H -0.269602 0.649486 0.767320 0.035 Uiso 1 1 calc R U . . .
H30B H -0.127357 0.701281 0.795108 0.035 Uiso 1 1 calc R U . . .
C8 C -0.2279(2) 0.89045(17) 0.53362(14) 0.0301(4) Uani 1 1 d . . . . .
H15A H -0.338872 0.909141 0.563221 0.036 Uiso 1 1 calc R U . . .
H15B H -0.196330 0.933332 0.475025 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7773(3) 0.86085(17) -0.04849(14) 0.0322(5) Uani 1 1 d . . . . .
H2A H 0.737462 0.842975 -0.102769 0.039 Uiso 1 1 calc R U . . .
H2B H 0.816629 0.934777 -0.051106 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3244(3) 0.82581(16) 0.04535(14) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.366491 0.894425 0.016062 0.034 Uiso 1 1 calc R U . . .
H17B H 0.210836 0.838455 0.070612 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3012(3) 0.62836(18) 0.01287(17) 0.0358(5) Uani 1 1 d . . . . .
H9A H 0.333201 0.570915 -0.035571 0.043 Uiso 1 1 calc R U . . .
H9B H 0.186500 0.632005 0.035102 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3564(3) 0.73723(17) -0.02881(15) 0.0346(5) Uani 1 1 d . . . . .
H19A H 0.303161 0.758423 -0.077963 0.041 Uiso 1 1 calc R U . . .
H19B H 0.469267 0.729953 -0.058793 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2130(3) 0.6530(2) 0.44176(14) 0.0382(5) Uani 1 1 d . . . . .
H5A H 0.302243 0.598966 0.426210 0.046 Uiso 1 1 calc R U . . .
H5B H 0.138766 0.647077 0.402882 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1816(2) 0.46111(16) 0.65837(15) 0.0317(4) Uani 1 1 d . . . . .
H21A H 0.143959 0.441553 0.603667 0.038 Uiso 1 1 calc R U . . .
H21B H 0.152857 0.403633 0.706540 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3566(2) 0.46573(17) 0.62841(14) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.403629 0.393323 0.605304 0.037 Uiso 1 1 calc R U . . .
H11B H 0.386210 0.518549 0.576317 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4184(3) 0.4993(2) 0.70943(16) 0.0377(5) Uani 1 1 d . . . . .
H23A H 0.400074 0.442275 0.758651 0.045 Uiso 1 1 calc R U . . .
H23B H 0.531664 0.507761 0.687334 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3374(3) 0.6058(2) 0.74961(16) 0.0379(5) Uani 1 1 d . . . . .
H3A H 0.372708 0.625253 0.805235 0.046 Uiso 1 1 calc R U . . .
H3B H 0.365425 0.664276 0.702270 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1638(3) 0.59764(19) 0.77744(14) 0.0352(5) Uani 1 1 d . . . . .
H25A H 0.135598 0.542626 0.827856 0.042 Uiso 1 1 calc R U . . .
H25B H 0.113791 0.668580 0.802583 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8156(3) 0.67335(18) 0.01128(16) 0.0366(5) Uani 1 1 d . . . . .
H13A H 0.878671 0.629907 0.046347 0.044 Uiso 1 1 calc R U . . .
H13B H 0.780869 0.630943 -0.035200 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0660(2) 0.55256(16) 0.72775(15) 0.0335(5) Uani 1 1 d D . . . .
H27A H -0.090412 0.508728 0.786114 0.040 Uiso 1 1 calc R U . . .
H27B H -0.097626 0.512428 0.678775 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2416(3) 0.7546(2) 0.46478(15) 0.0382(5) Uani 1 1 d . . . . .
H7 H 0.186984 0.814799 0.437602 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3187(3) 0.7877(2) 0.52906(17) 0.0417(6) Uani 1 1 d . . . . .
H29A H 0.311228 0.866398 0.543465 0.050 Uiso 1 1 calc R U . . .
H29B H 0.421877 0.751693 0.525744 0.050 Uiso 1 1 calc R U . . .
Li1 Li 0.1138(4) 0.6941(2) 0.59343(19) 0.0273(7) Uani 1 1 d D . . . .
Li2 Li 0.6479(3) 0.8010(3) 0.0914(2) 0.0288(7) Uani 1 1 d 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
N3 C21 1.478(2) . ?
N3 C19 1.478(2) . ?
N3 C25 1.483(2) . ?
N3 Li2 2.149(3) . ?
N1 C10 1.473(2) . ?
N1 C6 1.479(2) . ?
N1 C4 1.482(2) . ?
N1 Li1 2.169(3) . ?
N4 C20 1.487(2) . ?
N4 C26 1.480(2) . ?
N4 C30 1.483(2) . ?
N4 Li2 2.189(3) . ?
N2 C15 1.487(3) . ?
N2 C11 1.478(3) . ?
N2 C5 1.496(3) . ?
N2 Li1 2.161(3) . ?
C21 H1A 0.9900 . ?
C21 H1B 0.9900 . ?
C21 C22 1.514(3) . ?
C10 H4A 0.9900 . ?
C10 H4B 0.9900 . ?
C10 C9 1.520(3) . ?
C19 H6A 0.9900 . ?
C19 H6B 0.9900 . ?
C19 C20 1.523(3) . ?
C25 H8A 0.9900 . ?
C25 H8B 0.9900 . ?
C25 C24 1.512(3) . ?
C20 H10A 0.9900 . ?
C20 H10B 0.9900 . ?
C26 H12A 0.9900 . ?
C26 H12B 0.9900 . ?
C26 C27 1.517(3) . ?
C9 H14A 0.9900 . ?
C9 H14B 0.9900 . ?
C9 C8 1.524(3) . ?
C27 H16A 0.9900 . ?
C27 H16B 0.9900 . ?
C27 C28 1.522(3) . ?
C17 H18 1.0000 . ?
C17 C16 1.385(3) . ?
C17 C18 1.387(3) . ?
C17 Li2 2.117(3) . ?
C6 H20A 0.9900 . ?
C6 H20B 0.9900 . ?
C6 C7 1.525(3) . ?
C23 H22A 0.9900 . ?
C23 H22B 0.9900 . ?
C23 C24 1.520(3) . ?
C23 C22 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C7 H26A 0.9900 . ?
C7 H26B 0.9900 . ?
C7 C8 1.521(3) . ?
C22 H28A 0.9900 . ?
C22 H28B 0.9900 . ?
C4 H30A 0.9900 . ?
C4 H30B 0.9900 . ?
C4 C5 1.526(3) . ?
C8 H15A 0.9900 . ?
C8 H15B 0.9900 . ?
C16 H2A 0.9900 . ?
C16 H2B 0.9900 . ?
C16 Li2 2.223(3) . ?
C30 H17A 0.9900 . ?
C30 H17B 0.9900 . ?
C30 C29 1.519(3) . ?
C28 H9A 0.9900 . ?
C28 H9B 0.9900 . ?
C28 C29 1.518(3) . ?
C29 H19A 0.9900 . ?
C29 H19B 0.9900 . ?
C1 H5A 0.9900 . ?
C1 H5B 0.9900 . ?
C1 C2 1.356(4) . ?
C1 Li1 2.237(3) . ?
C15 H21A 0.9900 . ?
C15 H21B 0.9900 . ?
C15 C14 1.514(3) . ?
C14 H11A 0.9900 . ?
C14 H11B 0.9900 . ?
C14 C13 1.514(3) . ?
C13 H23A 0.9900 . ?
C13 H23B 0.9900 . ?
C13 C12 1.514(3) . ?
C12 H3A 0.9900 . ?
C12 H3B 0.9900 . ?
C12 C11 1.507(3) . ?
C11 H25A 0.9900 . ?
C11 H25B 0.9900 . ?
C18 H13A 0.9900 . ?
C18 H13B 0.9900 . ?
C18 Li2 2.233(3) . ?
C5 H27A 0.9900 . ?
C5 H27B 0.9900 . ?
C2 H7 1.0000 . ?
C2 C3 1.388(4) . ?
C2 Li1 2.093(3) . ?
C3 H29A 0.9900 . ?
C3 H29B 0.9900 . ?
C3 Li1 2.208(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
C21 N3 C25 109.04(15) . . ?
C21 N3 Li2 112.20(14) . . ?
C19 N3 C21 109.85(15) . . ?
C19 N3 C25 107.65(14) . . ?
C19 N3 Li2 101.65(13) . . ?
C25 N3 Li2 116.04(14) . . ?
C10 N1 C6 108.74(14) . . ?
C10 N1 C4 109.46(14) . . ?
C10 N1 Li1 113.29(14) . . ?
C6 N1 C4 110.45(16) . . ?
C6 N1 Li1 112.25(14) . . ?
C4 N1 Li1 102.50(13) . . ?
C20 N4 Li2 99.64(13) . . ?
C26 N4 C20 109.57(15) . . ?
C26 N4 C30 108.94(15) . . ?
C26 N4 Li2 114.18(14) . . ?
C30 N4 C20 107.88(14) . . ?
C30 N4 Li2 115.97(15) . . ?
C15 N2 C5 107.54(16) . . ?
C15 N2 Li1 114.22(14) . . ?
C11 N2 C15 109.38(16) . . ?
C11 N2 C5 110.77(16) . . ?
C11 N2 Li1 113.95(16) . . ?
C5 N2 Li1 100.50(13) . . ?
N3 C21 H1A 109.2 . . ?
N3 C21 H1B 109.2 . . ?
N3 C21 C22 111.84(15) . . ?
H1A C21 H1B 107.9 . . ?
C22 C21 H1A 109.2 . . ?
C22 C21 H1B 109.2 . . ?
N1 C10 H4A 109.5 . . ?
N1 C10 H4B 109.5 . . ?
N1 C10 C9 110.61(14) . . ?
H4A C10 H4B 108.1 . . ?
C9 C10 H4A 109.5 . . ?
C9 C10 H4B 109.5 . . ?
N3 C19 H6A 109.0 . . ?
N3 C19 H6B 109.0 . . ?
N3 C19 C20 112.88(14) . . ?
H6A C19 H6B 107.8 . . ?
C20 C19 H6A 109.0 . . ?
C20 C19 H6B 109.0 . . ?
N3 C25 H8A 109.3 . . ?
N3 C25 H8B 109.3 . . ?
N3 C25 C24 111.55(15) . . ?
H8A C25 H8B 108.0 . . ?
C24 C25 H8A 109.3 . . ?
C24 C25 H8B 109.3 . . ?
N4 C20 C19 111.30(14) . . ?
N4 C20 H10A 109.4 . . ?
N4 C20 H10B 109.4 . . ?
C19 C20 H10A 109.4 . . ?
C19 C20 H10B 109.4 . . ?
H10A C20 H10B 108.0 . . ?
N4 C26 H12A 109.3 . . ?
N4 C26 H12B 109.3 . . ?
N4 C26 C27 111.43(16) . . ?
H12A C26 H12B 108.0 . . ?
C27 C26 H12A 109.3 . . ?
C27 C26 H12B 109.3 . . ?
C10 C9 H14A 109.5 . . ?
C10 C9 H14B 109.5 . . ?
C10 C9 C8 110.57(16) . . ?
H14A C9 H14B 108.1 . . ?
C8 C9 H14A 109.5 . . ?
C8 C9 H14B 109.5 . . ?
C26 C27 H16A 109.6 . . ?
C26 C27 H16B 109.6 . . ?
C26 C27 C28 110.39(16) . . ?
H16A C27 H16B 108.1 . . ?
C28 C27 H16A 109.6 . . ?
C28 C27 H16B 109.6 . . ?
C16 C17 H18 115.5 . . ?
C16 C17 C18 128.3(2) . . ?
C16 C17 Li2 75.60(15) . . ?
C18 C17 H18 115.5 . . ?
C18 C17 Li2 75.99(15) . . ?
Li2 C17 H18 115.5 . . ?
N1 C6 H20A 109.3 . . ?
N1 C6 H20B 109.3 . . ?
N1 C6 C7 111.70(16) . . ?
H20A C6 H20B 107.9 . . ?
C7 C6 H20A 109.3 . . ?
C7 C6 H20B 109.3 . . ?
H22A C23 H22B 108.2 . . ?
C24 C23 H22A 109.7 . . ?
C24 C23 H22B 109.7 . . ?
C24 C23 C22 109.73(16) . . ?
C22 C23 H22A 109.7 . . ?
C22 C23 H22B 109.7 . . ?
C25 C24 C23 110.32(16) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C6 C7 H26A 109.3 . . ?
C6 C7 H26B 109.3 . . ?
H26A C7 H26B 108.0 . . ?
C8 C7 C6 111.56(16) . . ?
C8 C7 H26A 109.3 . . ?
C8 C7 H26B 109.3 . . ?
C21 C22 C23 110.42(16) . . ?
C21 C22 H28A 109.6 . . ?
C21 C22 H28B 109.6 . . ?
C23 C22 H28A 109.6 . . ?
C23 C22 H28B 109.6 . . ?
H28A C22 H28B 108.1 . . ?
N1 C4 H30A 109.2 . . ?
N1 C4 H30B 109.2 . . ?
N1 C4 C5 112.23(15) . . ?
H30A C4 H30B 107.9 . . ?
C5 C4 H30A 109.2 . . ?
C5 C4 H30B 109.2 . . ?
C9 C8 H15A 109.7 . . ?
C9 C8 H15B 109.7 . . ?
C7 C8 C9 109.94(16) . . ?
C7 C8 H15A 109.7 . . ?
C7 C8 H15B 109.7 . . ?
H15A C8 H15B 108.2 . . ?
C17 C16 H2A 117.0 . . ?
C17 C16 H2B 117.0 . . ?
C17 C16 Li2 67.30(13) . . ?
H2A C16 H2B 114.0 . . ?
Li2 C16 H2A 117.0 . . ?
Li2 C16 H2B 117.0 . . ?
N4 C30 H17A 109.3 . . ?
N4 C30 H17B 109.3 . . ?
N4 C30 C29 111.82(16) . . ?
H17A C30 H17B 107.9 . . ?
C29 C30 H17A 109.3 . . ?
C29 C30 H17B 109.3 . . ?
C27 C28 H9A 109.8 . . ?
C27 C28 H9B 109.8 . . ?
H9A C28 H9B 108.3 . . ?
C29 C28 C27 109.16(18) . . ?
C29 C28 H9A 109.8 . . ?
C29 C28 H9B 109.8 . . ?
C30 C29 H19A 109.3 . . ?
C30 C29 H19B 109.3 . . ?
C28 C29 C30 111.73(18) . . ?
C28 C29 H19A 109.3 . . ?
C28 C29 H19B 109.3 . . ?
H19A C29 H19B 107.9 . . ?
H5A C1 H5B 114.1 . . ?
C2 C1 H5A 117.1 . . ?
C2 C1 H5B 117.1 . . ?
C2 C1 Li1 66.06(13) . . ?
Li1 C1 H5A 117.1 . . ?
Li1 C1 H5B 117.1 . . ?
N2 C15 H21A 109.3 . . ?
N2 C15 H21B 109.3 . . ?
N2 C15 C14 111.78(17) . . ?
H21A C15 H21B 107.9 . . ?
C14 C15 H21A 109.3 . . ?
C14 C15 H21B 109.3 . . ?
C15 C14 H11A 109.5 . . ?
C15 C14 H11B 109.5 . . ?
H11A C14 H11B 108.0 . . ?
C13 C14 C15 110.92(17) . . ?
C13 C14 H11A 109.5 . . ?
C13 C14 H11B 109.5 . . ?
C14 C13 H23A 109.8 . . ?
C14 C13 H23B 109.8 . . ?
H23A C13 H23B 108.2 . . ?
C12 C13 C14 109.46(18) . . ?
C12 C13 H23A 109.8 . . ?
C12 C13 H23B 109.8 . . ?
C13 C12 H3A 109.4 . . ?
C13 C12 H3B 109.4 . . ?
H3A C12 H3B 108.0 . . ?
C11 C12 C13 111.0(2) . . ?
C11 C12 H3A 109.4 . . ?
C11 C12 H3B 109.4 . . ?
N2 C11 C12 111.77(16) . . ?
N2 C11 H25A 109.3 . . ?
N2 C11 H25B 109.3 . . ?
C12 C11 H25A 109.3 . . ?
C12 C11 H25B 109.3 . . ?
H25A C11 H25B 107.9 . . ?
C17 C18 H13A 117.0 . . ?
C17 C18 H13B 117.0 . . ?
C17 C18 Li2 66.94(14) . . ?
H13A C18 H13B 114.0 . . ?
Li2 C18 H13A 117.0 . . ?
Li2 C18 H13B 117.0 . . ?
N2 C5 C4 111.34(16) . . ?
N2 C5 H27A 109.4 . . ?
N2 C5 H27B 109.4 . . ?
C4 C5 H27A 109.4 . . ?
C4 C5 H27B 109.4 . . ?
H27A C5 H27B 108.0 . . ?
C1 C2 H7 114.8 . . ?
C1 C2 C3 129.9(2) . . ?
C1 C2 Li1 77.63(15) . . ?
C3 C2 H7 114.8 . . ?
C3 C2 Li1 75.74(16) . . ?
Li1 C2 H7 114.8 . . ?
C2 C3 H29A 117.0 . . ?
C2 C3 H29B 117.0 . . ?
C2 C3 Li1 66.74(15) . . ?
H29A C3 H29B 114.1 . . ?
Li1 C3 H29A 117.0 . . ?
Li1 C3 H29B 117.0 . . ?
N1 Li1 C1 125.04(18) . . ?
N1 Li1 C3 136.54(16) . . ?
N2 Li1 N1 87.01(9) . . ?
N2 Li1 C1 118.91(16) . . ?
N2 Li1 C3 125.41(18) . . ?
C2 Li1 N1 126.48(17) . . ?
C2 Li1 N2 144.96(18) . . ?
C2 Li1 C1 36.30(10) . . ?
C2 Li1 C3 37.52(10) . . ?
C3 Li1 C1 68.00(11) . . ?
N3 Li2 N4 87.41(9) . . ?
N3 Li2 C16 124.53(18) . . ?
N3 Li2 C18 136.78(17) . . ?
N4 Li2 C16 119.09(16) . . ?
N4 Li2 C18 124.86(18) . . ?
C17 Li2 N3 126.04(17) . . ?
C17 Li2 N4 145.26(19) . . ?
C17 Li2 C16 37.10(9) . . ?
C17 Li2 C18 37.07(9) . . ?
C16 Li2 C18 68.07(10) . . ?

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
N3 C21 C22 C23 -57.6(2) . . . . ?
N3 C19 C20 N4 62.5(2) . . . . ?
N3 C25 C24 C23 58.5(2) . . . . ?
N1 C10 C9 C8 60.1(2) . . . . ?
N1 C6 C7 C8 -55.4(2) . . . . ?
N1 C4 C5 N2 60.8(2) . . . . ?
N4 C26 C27 C28 -59.8(2) . . . . ?
N4 C30 C29 C28 56.2(2) . . . . ?
N2 C15 C14 C13 57.0(2) . . . . ?
C21 N3 C19 C20 79.76(19) . . . . ?
C21 N3 C25 C24 -59.5(2) . . . . ?
C10 N1 C6 C7 59.9(2) . . . . ?
C10 N1 C4 C5 -157.27(17) . . . . ?
C10 C9 C8 C7 -53.7(2) . . . . ?
C19 N3 C21 C22 176.85(15) . . . . ?
C19 N3 C25 C24 -178.66(16) . . . . ?
C25 N3 C21 C22 59.10(19) . . . . ?
C25 N3 C19 C20 -161.63(16) . . . . ?
C20 N4 C26 C27 177.85(15) . . . . ?
C20 N4 C30 C29 -176.83(17) . . . . ?
C26 N4 C20 C19 75.69(19) . . . . ?
C26 N4 C30 C29 -58.0(2) . . . . ?
C26 C27 C28 C29 55.1(2) . . . . ?
C27 C28 C29 C30 -53.7(2) . . . . ?
C6 N1 C10 C9 -62.24(19) . . . . ?
C6 N1 C4 C5 83.0(2) . . . . ?
C6 C7 C8 C9 51.4(2) . . . . ?
C24 C23 C22 C21 54.6(2) . . . . ?
C22 C23 C24 C25 -55.1(2) . . . . ?
C4 N1 C10 C9 177.02(16) . . . . ?
C4 N1 C6 C7 -179.97(15) . . . . ?
C16 C17 C18 Li2 -58.4(2) . . . . ?
C30 N4 C20 C19 -165.83(16) . . . . ?
C30 N4 C26 C27 60.0(2) . . . . ?
C1 C2 C3 Li1 -59.9(2) . . . . ?
C15 N2 C11 C12 58.1(2) . . . . ?
C15 N2 C5 C4 -165.46(17) . . . . ?
C15 C14 C13 C12 -54.8(2) . . . . ?
C14 C13 C12 C11 55.3(2) . . . . ?
C13 C12 C11 N2 -58.1(2) . . . . ?
C11 N2 C15 C14 -57.6(2) . . . . ?
C11 N2 C5 C4 75.1(2) . . . . ?
C18 C17 C16 Li2 58.6(2) . . . . ?
C5 N2 C15 C14 -177.93(16) . . . . ?
C5 N2 C11 C12 176.49(17) . . . . ?
Li1 N1 C10 C9 63.31(19) . . . . ?
Li1 N1 C6 C7 -66.26(19) . . . . ?
Li1 N1 C4 C5 -36.7(2) . . . . ?
Li1 N2 C15 C14 71.5(2) . . . . ?
Li1 N2 C11 C12 -71.1(2) . . . . ?
Li1 N2 C5 C4 -45.7(2) . . . . ?
Li1 C1 C2 C3 59.2(2) . . . . ?
Li2 N3 C21 C22 -70.88(18) . . . . ?
Li2 N3 C19 C20 -39.22(19) . . . . ?
Li2 N3 C25 C24 68.3(2) . . . . ?
Li2 N4 C20 C19 -44.39(18) . . . . ?
Li2 N4 C26 C27 -71.4(2) . . . . ?
Li2 N4 C30 C29 72.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.704
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexane and toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Deliquescent,Heat-sensitive,Oxygen-sensitive
