# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_xLiPcBr
_database_code_depnum_ccdc_archive 'CCDC 2425080'
loop_
_audit_author_name
_audit_author_address
'Masaki Matsuda'
;Kumamoto University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 Li N8, 0.75(Br)'
_chemical_formula_sum            'C32 H16 Br0.75 Li N8'
_chemical_formula_weight         579.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H16N8LiBr0.75
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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.8760(4)
_cell_length_b                   13.8760(4)
_cell_length_c                   6.4437(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1240.69(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4120
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.167
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -31.00   0.50   48.95    --  -12.35 123.00   1.00   56
  2  ω    -47.00 -21.00   0.50   48.95    --   12.35 -13.00  -2.00   52
  3  ω    -26.00   6.00   0.50   48.95    --   12.35 109.00 -57.01   64
  4  ω     33.00  61.00   0.50   48.95    --   12.35-125.00 150.00   56
  5  ω      0.00  78.00   0.50   48.95    --   12.35  19.00 -90.00  156
  6  ω    -17.00  32.00   0.50   48.95    --   12.35 -13.00  -2.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400372000
_diffrn_orient_matrix_UB_12      0.0317370000
_diffrn_orient_matrix_UB_13      -0.0019993000
_diffrn_orient_matrix_UB_21      -0.0313991000
_diffrn_orient_matrix_UB_22      0.0393666000
_diffrn_orient_matrix_UB_23      -0.0190190000
_diffrn_orient_matrix_UB_31      -0.0047228000
_diffrn_orient_matrix_UB_32      0.0074196000
_diffrn_orient_matrix_UB_33      0.1084609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                546
_reflns_number_total             810
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.063
_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)+(0.0595P)²+2.1120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br2(0.09375)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_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
Li1 Li 0.500000 0.500000 0.500000 0.044(4) Uani 1 8 d S T P . .
N1 N 0.3734(2) 0.4395(2) 0.500000 0.0325(9) Uani 1 2 d S T P . .
N2 N 0.2711(2) 0.5810(2) 0.500000 0.0315(8) Uani 1 2 d S T P . .
C1 C 0.3556(3) 0.3431(3) 0.500000 0.0313(9) Uani 1 2 d S T P . .
C2 C 0.2506(3) 0.3253(3) 0.500000 0.0342(10) Uani 1 2 d S T P . .
C3 C 0.1956(3) 0.2420(3) 0.500000 0.0422(11) Uani 1 2 d S T P . .
H3 H 0.224143 0.181389 0.500000 0.051 Uiso 1 2 calc R U P . .
C4 C 0.0963(3) 0.2526(4) 0.500000 0.0513(14) Uani 1 2 d S T P . .
H4 H 0.057389 0.198004 0.500000 0.062 Uiso 1 2 calc R U P . .
C5 C 0.0541(3) 0.3429(4) 0.500000 0.0557(15) Uani 1 2 d S T P . .
H5 H -0.012729 0.347608 0.500000 0.067 Uiso 1 2 calc R U P . .
C6 C 0.1090(3) 0.4268(4) 0.500000 0.0440(12) Uani 1 2 d S T P . .
H6 H 0.080466 0.487401 0.500000 0.053 Uiso 1 2 calc R U P . .
C7 C 0.2078(3) 0.4156(3) 0.500000 0.0316(10) Uani 1 2 d S T P . .
C8 C 0.2876(3) 0.4855(3) 0.500000 0.0319(10) Uani 1 2 d S T P . .
Br2 Br 0.000000 0.000000 0.250000 0.206(2) Uani 0.75 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li1 3.2218(2) 5_655 ?
Li1 Li1 3.2218(2) 5_656 ?
Li1 N1 1.947(3) 11_566 ?
Li1 N1 1.947(3) 9_666 ?
Li1 N1 1.947(3) 3_655 ?
Li1 N1 1.947(3) . ?
N1 C1 1.360(5) . ?
N1 C8 1.351(5) . ?
N2 C1 1.331(5) 11_566 ?
N2 C8 1.344(5) . ?
C1 C2 1.477(6) . ?
C2 C3 1.386(6) . ?
C2 C7 1.386(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 C8 1.472(6) . ?

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
Li1 Li1 Li1 180.0 5_656 5_655 ?
N1 Li1 Li1 90.0 9_666 5_655 ?
N1 Li1 Li1 90.0 . 5_656 ?
N1 Li1 Li1 90.0 9_666 5_656 ?
N1 Li1 Li1 90.0 11_566 5_655 ?
N1 Li1 Li1 90.0 3_655 5_655 ?
N1 Li1 Li1 90.0 11_566 5_656 ?
N1 Li1 Li1 90.0 . 5_655 ?
N1 Li1 Li1 90.0 3_655 5_656 ?
N1 Li1 N1 90.0 . 3_655 ?
N1 Li1 N1 90.0 . 11_566 ?
N1 Li1 N1 90.0 9_666 11_566 ?
N1 Li1 N1 90.0 9_666 3_655 ?
N1 Li1 N1 180.0 11_566 3_655 ?
N1 Li1 N1 180.0 . 9_666 ?
C1 N1 Li1 126.0(3) . . ?
C8 N1 Li1 126.2(3) . . ?
C8 N1 C1 107.8(3) . . ?
C1 N2 C8 121.6(4) 11_566 . ?
N1 C1 C2 110.1(4) . . ?
N2 C1 N1 128.1(4) 3_655 . ?
N2 C1 C2 121.8(4) 3_655 . ?
C3 C2 C1 133.1(4) . . ?
C3 C2 C7 121.2(4) . . ?
C7 C2 C1 105.8(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 H6 121.6 . . ?
C2 C7 C8 105.8(4) . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 C8 132.3(4) . . ?
N1 C8 C7 110.5(3) . . ?
N2 C8 N1 128.0(4) . . ?
N2 C8 C7 121.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 N1 C1 N2 0.0 . . . 3_655 ?
Li1 N1 C1 C2 180.0 . . . . ?
Li1 N1 C8 N2 0.0 . . . . ?
Li1 N1 C8 C7 180.0 . . . . ?
N1 C1 C2 C3 180.0 . . . . ?
N1 C1 C2 C7 0.0 . . . . ?
N2 C1 C2 C3 0.0 3_655 . . . ?
N2 C1 C2 C7 180.0 3_655 . . . ?
C1 N1 C8 N2 180.0 . . . . ?
C1 N1 C8 C7 0.0 . . . . ?
C1 N2 C8 N1 0.0 11_566 . . . ?
C1 N2 C8 C7 180.0 11_566 . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C1 C2 C7 C8 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C8 N1 0.0 . . . . ?
C2 C7 C8 N2 180.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C7 C8 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
C6 C7 C8 N1 180.0 . . . . ?
C6 C7 C8 N2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 N1 C1 N2 180.0 . . . 3_655 ?
C8 N1 C1 C2 0.0 . . . . ?

_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 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_xLiTBPI
_database_code_depnum_ccdc_archive 'CCDC 2425081'
loop_
_audit_author_name
_audit_author_address
'Masaki Matsuda'
;Kumamoto University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 Li N4, 0.75(I)'
_chemical_formula_sum            'C36 H20 I0.75 Li N4'
_chemical_formula_weight         610.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H20N4LiI0.75
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'
I I -0.4742 1.8119 '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      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.2466(4)
_cell_length_b                   14.2466(4)
_cell_length_c                   6.4808(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1315.38(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2590
_cell_measurement_theta_min      2.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5936
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -26.00   0.50   51.95    --   12.27  -7.00-106.00   62
  2  ω     38.00  70.00   0.50   51.95    --   12.27-141.00  11.00   64
  3  ω    -13.00  28.00   0.50   51.95    --   12.27  -7.00-106.00   82
  4  ω    -35.00  -9.00   0.50   51.95    --   12.27 123.00  21.14   52
  5  ω      1.00  83.00   0.50   51.95    --   12.27  19.00 150.00  164
  6  ω    -44.00 -19.00   0.50   51.95    --  -12.43 125.00 120.00   50
  7  ω    -30.00  12.00   0.50   51.95    --  -12.43 -77.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315772000
_diffrn_orient_matrix_UB_12      0.0382317000
_diffrn_orient_matrix_UB_13      0.0098213000
_diffrn_orient_matrix_UB_21      0.0382690000
_diffrn_orient_matrix_UB_22      0.0317934000
_diffrn_orient_matrix_UB_23      -0.0035755000
_diffrn_orient_matrix_UB_31      -0.0040736000
_diffrn_orient_matrix_UB_32      0.0023840000
_diffrn_orient_matrix_UB_33      -0.1089716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                581
_reflns_number_total             849
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      0.973
_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)+(0.0246P)²+4.9141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: I1(0.09375)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9)
;
_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
Li1 Li 0.500000 0.500000 0.500000 0.045(4) Uani 1 8 d S T P . .
N1 N 0.3699(3) 0.4391(2) 0.500000 0.0319(9) Uani 1 2 d S T P . .
C1 C 0.3509(3) 0.3437(3) 0.500000 0.0331(10) Uani 1 2 d S T P . .
C2 C 0.2490(3) 0.3270(3) 0.500000 0.0344(11) Uani 1 2 d S T P . .
C3 C 0.1936(4) 0.2480(4) 0.500000 0.0444(12) Uani 1 2 d S T P . .
H3 H 0.220715 0.188613 0.500000 0.053 Uiso 1 2 calc R U P . .
C4 C 0.0973(4) 0.2580(4) 0.500000 0.0585(17) Uani 1 2 d S T P . .
H4 H 0.059126 0.204981 0.500000 0.070 Uiso 1 2 calc R U P . .
C5 C 0.0569(4) 0.3468(4) 0.500000 0.0590(17) Uani 1 2 d S T P . .
H5 H -0.008150 0.352429 0.500000 0.071 Uiso 1 2 calc R U P . .
C6 C 0.1116(3) 0.4269(4) 0.500000 0.0461(13) Uani 1 2 d S T P . .
H6 H 0.084320 0.486260 0.500000 0.055 Uiso 1 2 calc R U P . .
C7 C 0.2077(3) 0.4162(3) 0.500000 0.0343(11) Uani 1 2 d S T P . .
C8 C 0.2863(3) 0.4836(3) 0.500000 0.0330(11) Uani 1 2 d S T P . .
C9 C 0.2750(3) 0.5825(3) 0.500000 0.0328(10) Uani 1 2 d S T P . .
H9 H 0.213485 0.604426 0.500000 0.039 Uiso 1 2 calc R U P . .
I1 I 0.000000 0.000000 0.250000 0.0842(5) Uani 0.75 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li1 3.2404(2) 5_655 ?
Li1 Li1 3.2404(2) 5_656 ?
Li1 N1 2.047(4) 3_655 ?
Li1 N1 2.047(4) 11_566 ?
Li1 N1 2.047(4) . ?
Li1 N1 2.047(4) 9_666 ?
N1 C1 1.385(6) . ?
N1 C8 1.349(6) . ?
C1 C2 1.471(6) . ?
C1 C9 1.363(7) 3_655 ?
C2 C3 1.374(6) . ?
C2 C7 1.401(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(6) . ?
C7 C8 1.475(6) . ?
C8 C9 1.418(6) . ?
C9 H9 0.9300 . ?

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
Li1 Li1 Li1 180.0 5_655 5_656 ?
N1 Li1 Li1 90.0 11_566 5_656 ?
N1 Li1 Li1 90.0 9_666 5_655 ?
N1 Li1 Li1 90.0 11_566 5_655 ?
N1 Li1 Li1 90.0 3_655 5_656 ?
N1 Li1 Li1 90.0 . 5_656 ?
N1 Li1 Li1 90.0 3_655 5_655 ?
N1 Li1 Li1 90.0 . 5_655 ?
N1 Li1 Li1 90.0 9_666 5_656 ?
N1 Li1 N1 180.0 9_666 . ?
N1 Li1 N1 180.0 11_566 3_655 ?
N1 Li1 N1 90.0 9_666 11_566 ?
N1 Li1 N1 90.0 11_566 . ?
N1 Li1 N1 90.0 3_655 . ?
N1 Li1 N1 90.0 9_666 3_655 ?
C1 N1 Li1 126.3(3) . . ?
C8 N1 Li1 126.9(3) . . ?
C8 N1 C1 106.8(4) . . ?
N1 C1 C2 110.5(4) . . ?
C9 C1 N1 124.7(4) 3_655 . ?
C9 C1 C2 124.8(4) 3_655 . ?
C3 C2 C1 134.4(5) . . ?
C3 C2 C7 120.1(4) . . ?
C7 C2 C1 105.5(4) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(5) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C8 105.7(4) . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 C8 133.1(5) . . ?
N1 C8 C7 111.4(4) . . ?
N1 C8 C9 124.6(4) . . ?
C9 C8 C7 124.0(4) . . ?
C1 C9 C8 127.5(4) 11_566 . ?
C1 C9 H9 116.2 11_566 . ?
C8 C9 H9 116.2 . . ?

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
Li1 N1 C1 C2 180.0 . . . . ?
Li1 N1 C1 C9 0.0 . . . 3_655 ?
Li1 N1 C8 C7 180.0 . . . . ?
Li1 N1 C8 C9 0.0 . . . . ?
N1 C1 C2 C3 180.0 . . . . ?
N1 C1 C2 C7 0.0 . . . . ?
N1 C8 C9 C1 0.0 . . . 11_566 ?
C1 N1 C8 C7 0.0 . . . . ?
C1 N1 C8 C9 180.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C1 C2 C7 C8 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C8 N1 0.0 . . . . ?
C2 C7 C8 C9 180.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C7 C8 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
C6 C7 C8 N1 180.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C8 C9 C1 180.0 . . . 11_566 ?
C8 N1 C1 C2 0.0 . . . . ?
C8 N1 C1 C9 180.0 . . . 3_655 ?
C9 C1 C2 C3 0.0 3_655 . . . ?
C9 C1 C2 C7 180.0 3_655 . . . ?

_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 14.343
_oxdiff_exptl_absorpt_empirical_full_min 0.738
