# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_yi240725-tono_l-cl_auto
_database_code_depnum_ccdc_archive 'CCDC 2497171'
loop_
_audit_author_name
_audit_author_address
'Toshikazu Ono'
;Kyushu University
Japan
;
_audit_update_record             
;
2025-10-22 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yishigaki@sci.hokudai.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        yi240725-tono_L-Cl
_chemical_formula_moiety         '2(C5 H4 Cl N2)'
_chemical_formula_sum            'C10 H8 Cl2 N4'
_chemical_formula_weight         255.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H8 Cl2 N4'
_chemical_oxdiff_usercomment     '150 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.1658(7)
_cell_length_b                   9.8021(4)
_cell_length_c                   14.1827(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.106(4)
_cell_angle_gamma                90
_cell_volume                     2324.25(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.7340
_cell_measurement_theta_min      5.1620
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 9 0.0641
6 -5 -3 0.0879
2 6 2 0.0776
-2 -4 7 0.0913
-11 0 1 0.0175
-9 -3 -2 0.0528
10 0 -5 0.0153
0 3 8 0.0766
10 1 1 0.0198
-1 0 -9 0.0212
5 0 7 0.0519
-11 0 0 0.0078
-1 6 -3 0.0647
-7 5 2 0.0632
11 0 1 0.0120
1 -5 5 0.0990

_exptl_crystal_recrystallization_method 
'obtained by recrystallization from CH2Cl2/hexane'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0227 -0.0634 9.1980 0.7086 -0.6717 0.2164
5.7786 -5.2322 -3.1858 -0.8193 -0.4471 -0.3591
2.2908 5.9767 2.0319 0.8144 0.4422 -0.3757
-1.6436 -3.6820 7.4998 0.1802 -0.9633 0.1992
-11.0524 0.1865 0.9761 0.0918 0.1867 0.9781
-8.5285 -3.1443 -2.0949 -0.5115 0.0106 0.8592
10.2319 -0.3754 -5.4270 -0.4597 0.1646 -0.8727
-0.0951 2.8177 8.0592 0.9368 -0.3303 -0.1151
10.2708 1.0912 1.1887 0.2166 -0.2017 -0.9552
-1.4000 0.2883 -8.6252 -0.6412 0.7484 0.1700
4.7173 0.0851 7.2391 0.5755 -0.6705 -0.4683
-10.7464 -0.1596 -0.3389 -0.0485 0.2467 0.9679
-0.8131 5.9672 -2.8874 0.4287 0.9009 -0.0679
-7.4986 4.6498 2.4325 0.6960 0.4812 0.5330
10.5460 0.0883 0.9107 0.0852 -0.2955 -0.9515
0.5775 -5.0138 5.3914 -0.1292 -0.9904 0.0485

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10760
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.439
_diffrn_reflns_theta_min         5.231
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  -4.00   0.50    1.41    --  -42.91 113.00  90.00  172
  2  ω      4.00  90.00   0.50    1.41    --   42.91-113.00  -0.00  172
  3  ω   -108.00 -31.00   0.50    2.35    -- -106.00 113.00  90.00  154
  4  ω   -177.00 -81.00   0.50    2.35    -- -106.00-113.00  -0.00  192
  5  ω     38.00 108.00   0.50    2.35    --  112.36-113.00  -0.00  140
  6  ω     81.00 178.00   0.50    2.35    --  112.36 113.00  90.00  194
  7  ω     73.00 118.00   0.50    1.41    --   42.91 125.00-180.00   90
  8  ω     73.00 118.00   0.50    1.41    --   42.91 125.00  60.00   90
  9  ω     73.00 118.00   0.50    1.41    --   42.91 125.00 -60.00   90
 10  ω    -34.00  43.00   0.50    1.41    --   42.91 -38.00-120.00  154
 11  ω     73.00 118.00   0.50    1.41    --   42.91 125.00  30.00   90
 12  ω    -71.00 -32.00   0.50    2.35    -- -106.00  61.00  60.00   78
 13  ω    -71.00 -32.00   0.50    2.35    -- -106.00  61.00  30.00   78
 14  ω   -177.00 -84.00   0.50    2.35    -- -106.00 -45.00 -90.00  186
 15  ω    -71.00 -32.00   0.50    2.35    -- -106.00  61.00 -90.00   78
 16  ω   -112.00 -32.00   0.50    2.35    -- -106.00 125.00  30.00  160
 17  ω     39.00  71.00   0.50    2.35    --  112.36 -61.00  60.00   64
 18  ω     39.00  71.00   0.50    2.35    --  112.36 -61.00   0.00   64
 19  ω     39.00  71.00   0.50    2.35    --  112.36 -61.00 150.00   64
 20  ω     90.00 178.00   0.50    2.35    --  112.36  45.00   0.00  176
 21  ω     39.00 105.00   0.50    2.35    --  112.36 -95.00   0.00  132
 22  ω     89.00 178.00   0.50    2.35    --  112.36  30.00-180.00  178
 23  ω     39.00  71.00   0.50    2.35    --  112.36 -61.00  30.00   64
 24  ω   -116.00 -14.00   0.50    1.41    --  -42.91 -77.00-150.00  204
 25  ω   -116.00 -36.00   0.50    1.41    --  -42.91 -77.00  90.00  160
 26  ω   -116.00 -14.00   0.50    1.41    --  -42.91 -77.00 -30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004281000
_diffrn_orient_matrix_UB_12      0.1096061000
_diffrn_orient_matrix_UB_13      0.0779296000
_diffrn_orient_matrix_UB_21      -0.0220706000
_diffrn_orient_matrix_UB_22      0.1094882000
_diffrn_orient_matrix_UB_23      -0.0795222000
_diffrn_orient_matrix_UB_31      -0.0894814000
_diffrn_orient_matrix_UB_32      -0.0265038000
_diffrn_orient_matrix_UB_33      -0.0060675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2121
_reflns_number_total             2359
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.550
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.068
_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     145
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.034
_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)+(0.0681P)²+2.4729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C10(H10), C8(H8), C5(H5), C3(H3A), C6(H6), C1(H1A)
;
_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
Cl2 Cl 0.87899(3) 0.73779(5) 0.69128(4) 0.03425(17) Uani 1 1 d . . . . .
Cl1 Cl 0.33605(3) 0.68332(6) 0.84273(4) 0.04003(19) Uani 1 1 d . . . . .
N4 N 0.52568(9) 0.55472(17) 0.51677(12) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.65114(10) 0.75176(17) 0.57764(13) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.605348 0.794066 0.556053 0.032 Uiso 1 1 calc R U . . .
N1 N 0.45385(10) 0.72361(18) 0.64163(13) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.482677 0.692533 0.602270 0.033 Uiso 1 1 calc R U . . .
N2 N 0.49728(10) 0.94179(17) 0.52814(12) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.66197(12) 0.6131(2) 0.57917(13) 0.0251(4) Uani 1 1 d . . . . .
C10 C 0.59904(11) 0.5175(2) 0.54369(13) 0.0257(4) Uani 1 1 d . . . . .
H10 H 0.612002 0.423756 0.539982 0.031 Uiso 1 1 calc R U . . .
C8 C 0.74170(12) 0.5862(2) 0.61781(14) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.766462 0.499073 0.627425 0.032 Uiso 1 1 calc R U . . .
C4 C 0.43031(12) 0.8564(2) 0.64632(14) 0.0262(4) Uani 1 1 d . . . . .
C5 C 0.44935(12) 0.9618(2) 0.58513(14) 0.0268(4) Uani 1 1 d . . . . .
H5 H 0.425918 1.049340 0.586517 0.032 Uiso 1 1 calc R U . . .
C3 C 0.38643(12) 0.8650(2) 0.71682(15) 0.0295(4) Uani 1 1 d . . . . .
H3A H 0.362435 0.944475 0.736095 0.035 Uiso 1 1 calc R U . . .
C6 C 0.72245(13) 0.8135(2) 0.61480(15) 0.0301(4) Uani 1 1 d . . . . .
H6 H 0.731474 0.908932 0.621940 0.036 Uiso 1 1 calc R U . . .
C7 C 0.77887(12) 0.7133(2) 0.64005(14) 0.0269(4) Uani 1 1 d . . . . .
C2 C 0.38450(12) 0.7331(2) 0.75401(15) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.42609(12) 0.6470(2) 0.70675(15) 0.0296(4) Uani 1 1 d . . . . .
H1A H 0.433953 0.551854 0.717595 0.035 Uiso 1 1 calc R U . . .


_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
Cl2 C7 1.724(2) . ?
Cl1 C2 1.729(2) . ?
N4 N4 1.402(3) 5_666 ?
N4 C10 1.283(3) . ?
N3 H3 0.8800 . ?
N3 C9 1.371(3) . ?
N3 C6 1.360(3) . ?
N1 H1 0.8800 . ?
N1 C4 1.369(3) . ?
N1 C1 1.358(3) . ?
N2 N2 1.408(3) 5_676 ?
N2 C5 1.292(2) . ?
C9 C10 1.432(3) . ?
C9 C8 1.379(3) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.402(3) . ?
C4 C5 1.434(3) . ?
C4 C3 1.384(3) . ?
C5 H5 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C2 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(3) . ?
C2 C1 1.374(3) . ?
C1 H1A 0.9500 . ?

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
C10 N4 N4 112.5(2) . 5_666 ?
C9 N3 H3 125.4 . . ?
C6 N3 H3 125.4 . . ?
C6 N3 C9 109.14(17) . . ?
C4 N1 H1 125.1 . . ?
C1 N1 H1 125.1 . . ?
C1 N1 C4 109.86(17) . . ?
C5 N2 N2 111.4(2) . 5_676 ?
N3 C9 C10 123.64(18) . . ?
N3 C9 C8 108.32(18) . . ?
C8 C9 C10 128.03(19) . . ?
N4 C10 C9 122.00(19) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C8 H8 126.9 . . ?
C9 C8 C7 106.24(18) . . ?
C7 C8 H8 126.9 . . ?
N1 C4 C5 123.04(18) . . ?
N1 C4 C3 107.93(18) . . ?
C3 C4 C5 129.03(19) . . ?
N2 C5 C4 122.29(19) . . ?
N2 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C3 H3A 126.9 . . ?
C4 C3 C2 106.22(19) . . ?
C2 C3 H3A 126.9 . . ?
N3 C6 H6 126.2 . . ?
N3 C6 C7 107.66(19) . . ?
C7 C6 H6 126.2 . . ?
C8 C7 Cl2 125.30(16) . . ?
C6 C7 Cl2 126.06(17) . . ?
C6 C7 C8 108.64(18) . . ?
C3 C2 Cl1 126.25(17) . . ?
C1 C2 Cl1 124.83(17) . . ?
C1 C2 C3 108.91(19) . . ?
N1 C1 C2 107.08(18) . . ?
N1 C1 H1A 126.5 . . ?
C2 C1 H1A 126.5 . . ?

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
Cl1 C2 C1 N1 178.85(15) . . . . ?
N4 N4 C10 C9 179.06(19) 5_666 . . . ?
N3 C9 C10 N4 -7.4(3) . . . . ?
N3 C9 C8 C7 0.2(2) . . . . ?
N3 C6 C7 Cl2 -179.55(15) . . . . ?
N3 C6 C7 C8 0.1(2) . . . . ?
N1 C4 C5 N2 -7.5(3) . . . . ?
N1 C4 C3 C2 0.0(2) . . . . ?
N2 N2 C5 C4 176.68(19) 5_676 . . . ?
C9 N3 C6 C7 0.0(2) . . . . ?
C9 C8 C7 Cl2 179.47(14) . . . . ?
C9 C8 C7 C6 -0.2(2) . . . . ?
C10 C9 C8 C7 178.98(18) . . . . ?
C8 C9 C10 N4 174.06(19) . . . . ?
C4 N1 C1 C2 -0.3(2) . . . . ?
C4 C3 C2 Cl1 -178.70(16) . . . . ?
C4 C3 C2 C1 -0.2(2) . . . . ?
C5 C4 C3 C2 179.1(2) . . . . ?
C3 C4 C5 N2 173.5(2) . . . . ?
C3 C2 C1 N1 0.3(2) . . . . ?
C6 N3 C9 C10 -178.97(18) . . . . ?
C6 N3 C9 C8 -0.1(2) . . . . ?
C1 N1 C4 C5 -178.94(19) . . . . ?
C1 N1 C4 C3 0.2(2) . . . . ?

_olex2_submission_original_sample_id yi240725-tono_L-Cl
_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_yi240726-tono_6cl_auto
_database_code_depnum_ccdc_archive 'CCDC 2497172'
loop_
_audit_author_name
_audit_author_address
'Toshikazu Ono'
;Kyushu University
Japan
;
_audit_update_record             
;
2025-10-22 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yishigaki@sci.hokudai.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        yi240726-tono_6Cl
_chemical_formula_moiety         'C30 H18 Al2 Cl6 N12, 1[C6H14]'
_chemical_formula_sum            'C36 H32 Al2 Cl6 N12'
_chemical_formula_weight         899.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H32 Al2 Cl6 N12'
_chemical_oxdiff_usercomment     '150 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   11.2448(3)
_cell_length_b                   13.9951(4)
_cell_length_c                   14.3932(4)
_cell_angle_alpha                99.520(2)
_cell_angle_beta                 107.885(2)
_cell_angle_gamma                107.695(2)
_cell_volume                     1968.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14932
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.3320
_cell_measurement_theta_min      3.3870
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -6 0 0.0145
-7 6 0 0.0102
0 0 -8 0.0060
0 8 -4 0.0776
5 3 -7 0.0766
4 -4 5 0.0095
-1 1 9 0.0162
-2 -7 3 0.0502
1 -2 -8 0.0042

_exptl_crystal_recrystallization_method 
'obtained by recrystallization from CH2Cl2/hexane'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4127 -6.3741 -0.1572 0.4368 -0.8046 -0.4023
-6.5265 6.0993 0.1658 -0.4463 0.8180 0.3629
-0.0169 -0.1164 -8.4780 0.6509 0.6862 -0.3249
-0.1401 8.4725 -4.3794 0.3576 0.3808 0.8527
4.9128 3.0981 -7.3721 0.9212 -0.0221 0.3884
4.3401 -3.8125 5.4400 -0.1295 -0.9915 -0.0091
-1.3994 0.8415 8.8164 -0.7731 -0.5337 0.3426
-2.1782 -7.4359 3.2013 -0.4250 0.0083 -0.9052
1.3549 -1.8843 -8.3943 0.7338 0.5041 -0.4554

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35880
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.697
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  22.00   0.50    6.49    --  -43.16 100.00  98.00  210
  2  ω    -22.00  83.00   0.50    6.49    --   43.16-100.00  -7.00  210
  3  ω   -106.00 -30.00   0.50   18.12    -- -106.00 100.00  98.00  152
  4  ω     38.00 106.00   0.50   18.12    --  112.36-100.00  -7.00  136
  5  ω     86.00 178.00   0.50   18.12    --  112.36 100.00  98.00  184
  6  ω     73.00 118.00   0.50    6.49    --   43.16 125.00-180.00   90
  7  ω    -36.00  26.00   0.50    6.49    --   43.16 -19.00 -60.00  124
  8  ω    -36.00  26.00   0.50    6.49    --   43.16 -19.00-180.00  124
  9  ω      6.00  34.00   0.50    6.49    --   43.16  94.00 -82.83   56
 10  ω     13.00  97.00   0.50    6.49    --   43.16-125.00-150.00  168
 11  ω     73.00 118.00   0.50    6.49    --   43.16 125.00  30.00   90
 12  ω    -36.00  26.00   0.50    6.49    --   43.16 -19.00 -90.00  124
 13  ω    -34.00  43.00   0.50    6.49    --   43.16 -38.00  60.00  154
 14  ω    -36.00  26.00   0.50    6.49    --   43.16 -19.00 -30.00  124
 15  ω   -120.00 -32.00   0.50   18.12    -- -106.00 136.00 134.36  176
 16  ω    -71.00 -32.00   0.50   18.12    -- -106.00  61.00-150.00   78
 17  ω   -177.00 -83.00   0.50   18.12    -- -106.00 -43.00-143.37  188
 18  ω   -112.00 -32.00   0.50   18.12    -- -106.00 125.00 120.00  160
 19  ω   -177.00 -83.00   0.50   18.12    -- -106.00 -95.00-150.00  188
 20  ω   -177.00 -56.00   0.50   18.12    -- -106.00 -15.00  30.00  242
 21  ω   -112.00 -32.00   0.50   18.12    -- -106.00 125.00-120.00  160
 22  ω    -71.00 -32.00   0.50   18.12    -- -106.00  61.00-180.00   78
 23  ω   -177.00 -84.00   0.50   18.12    -- -106.00 -51.00  63.39  186
 24  ω   -177.00 -85.00   0.50   18.12    -- -106.00-100.00  -7.00  184
 25  ω    -71.00 -32.00   0.50   18.12    -- -106.00  61.00  60.00   78
 26  ω   -105.00 -32.00   0.50   18.12    -- -106.00  77.00 -60.00  146
 27  ω    -71.00 -32.00   0.50   18.12    -- -106.00  61.00 -60.00   78
 28  ω     39.00 105.00   0.50   18.12    --  112.36 -95.00   0.00  132
 29  ω     39.00 111.00   0.50   18.12    --  112.36-125.00 150.00  144
 30  ω     39.00 111.00   0.50   18.12    --  112.36-125.00 -90.00  144
 31  ω     39.00 111.00   0.50   18.12    --  112.36-125.00   0.00  144
 32  ω     39.00  71.00   0.50   18.12    --  112.36 -61.00 -30.00   64
 33  ω     39.00 105.00   0.50   18.12    --  112.36 -77.00-120.00  132
 34  ω     39.00  71.00   0.50   18.12    --  112.36 -61.00   0.00   64
 35  ω     90.00 178.00   0.50   18.12    --  112.36  45.00-120.00  176
 36  ω     39.00  71.00   0.50   18.12    --  112.36 -61.00-180.00   64
 37  ω     89.00 178.00   0.50   18.12    --  112.36  30.00 -90.00  178
 38  ω     39.00 105.00   0.50   18.12    --  112.36 -95.00  60.00  132
 39  ω     14.00 116.00   0.50    6.49    --   43.16  77.00-180.00  204
 40  ω     21.00 116.00   0.50    6.49    --   43.16  57.00 -60.00  190
 41  ω     21.00 116.00   0.50    6.49    --   43.16  57.00 120.00  190
 42  ω     21.00 116.00   0.50    6.49    --   43.16  57.00   0.00  190
 43  ω     14.00 116.00   0.50    6.49    --   43.16  77.00 150.00  204
 44  ω     14.00  82.00   0.50    6.49    --   43.16  77.00-120.00  136
 45  ω     14.00 116.00   0.50    6.49    --   43.16  77.00  30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0697762000
_diffrn_orient_matrix_UB_12      0.0035772000
_diffrn_orient_matrix_UB_13      -0.0769578000
_diffrn_orient_matrix_UB_21      -0.1263079000
_diffrn_orient_matrix_UB_22      0.0011463000
_diffrn_orient_matrix_UB_23      -0.0806963000
_diffrn_orient_matrix_UB_31      0.0579300000
_diffrn_orient_matrix_UB_32      0.1205000000
_diffrn_orient_matrix_UB_33      0.0365568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6510
_reflns_number_total             7977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.062
_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     451
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+1.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          
'Solvent mask applied using Olex2 (SHELXL smtbx_mask procedure)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C16(H16), C1(H1), C15(H15), C25(H25), C6(H6), C10(H10),
 C5(H5), C13(H13), C26(H26), C3(H3), C20(H20), C18(H18), C23(H23), C8(H8),
 C30(H30), C28(H28)
;
_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
Cl1 Cl 0.94746(7) 0.81839(5) 0.61559(6) 0.04757(18) Uani 1 1 d . . . . .
Al1 Al 0.73043(7) 0.38138(5) 0.59424(5) 0.02728(16) Uani 1 1 d . . . . .
Cl3 Cl 0.46737(7) 0.45894(8) 0.87069(6) 0.0605(2) Uani 1 1 d . . . . .
Cl4 Cl 0.88104(8) -0.13447(6) 0.30172(7) 0.0575(2) Uani 1 1 d . . . . .
Al2 Al 0.61200(7) 0.15375(6) 0.35137(5) 0.03128(17) Uani 1 1 d . . . . .
Cl2 Cl 0.09950(9) -0.19594(6) 0.16706(7) 0.0613(2) Uani 1 1 d . . . . .
Cl5 Cl 1.18316(9) 0.48357(9) 0.97288(6) 0.0698(3) Uani 1 1 d . . . . .
Cl6 Cl 0.56387(18) 0.18276(11) -0.05335(7) 0.1153(5) Uani 1 1 d . . . . .
N9 N 0.8982(2) 0.41108(16) 0.70652(15) 0.0301(4) Uani 1 1 d . . . . .
N10 N 0.8412(2) 0.34314(16) 0.51581(15) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.5860(2) 0.35291(16) 0.45108(15) 0.0304(4) Uani 1 1 d . . . . .
N3 N 0.5153(2) 0.25127(16) 0.38277(15) 0.0306(4) Uani 1 1 d . . . . .
N11 N 0.7833(2) 0.28757(17) 0.41170(15) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.6205(2) 0.38167(16) 0.67436(15) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.6413(2) 0.22441(16) 0.57241(15) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.7668(2) 0.52228(16) 0.58085(15) 0.0294(4) Uani 1 1 d . . . . .
N7 N 0.6502(2) 0.14959(16) 0.49937(16) 0.0319(4) Uani 1 1 d . . . . .
N4 N 0.4260(2) 0.05583(17) 0.29373(16) 0.0339(5) Uani 1 1 d . . . . .
N8 N 0.6997(2) 0.05297(17) 0.35704(16) 0.0349(5) Uani 1 1 d . . . . .
N12 N 0.6256(2) 0.18431(18) 0.22812(16) 0.0383(5) Uani 1 1 d . . . . .
C24 C 0.9969(2) 0.3908(2) 0.6783(2) 0.0364(6) Uani 1 1 d . . . . .
C21 C 0.9491(3) 0.4446(2) 0.80887(19) 0.0358(6) Uani 1 1 d . . . . .
H21 H 0.903238 0.464192 0.849550 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6047(3) 0.4524(2) 0.74133(19) 0.0347(5) Uani 1 1 d . . . . .
H11 H 0.647153 0.526273 0.757643 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7466(3) 0.0374(2) 0.4511(2) 0.0354(6) Uani 1 1 d . . . . .
C16 C 0.7217(3) 0.0944(2) 0.5293(2) 0.0345(5) Uani 1 1 d . . . . .
H16 H 0.754369 0.092490 0.597897 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5420(3) 0.2836(2) 0.67408(19) 0.0336(5) Uani 1 1 d . . . . .
C7 C 0.3316(3) 0.0974(2) 0.30266(19) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.8589(2) 0.61863(19) 0.63449(19) 0.0313(5) Uani 1 1 d . . . . .
H1 H 0.924973 0.636423 0.701004 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5517(3) 0.1983(2) 0.61232(19) 0.0334(5) Uani 1 1 d . . . . .
H15 H 0.496733 0.127485 0.601107 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6899(3) 0.5305(2) 0.48903(19) 0.0335(5) Uani 1 1 d . . . . .
C25 C 0.9593(3) 0.3497(2) 0.5723(2) 0.0370(6) Uani 1 1 d . . . . .
H25 H 1.016772 0.328324 0.544610 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3857(3) 0.2056(2) 0.35599(19) 0.0348(5) Uani 1 1 d . . . . .
H6 H 0.331475 0.241546 0.370838 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3568(3) -0.0473(2) 0.24320(19) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.395684 -0.095416 0.225299 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5936(3) 0.4340(2) 0.41830(19) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.538552 0.429490 0.351472 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7318(3) 0.2746(2) 0.2425(2) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.8427(3) 0.6881(2) 0.5780(2) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.5166(3) 0.3998(2) 0.78235(19) 0.0399(6) Uani 1 1 d . . . . .
C22 C 1.0792(3) 0.4460(2) 0.8457(2) 0.0432(6) Uani 1 1 d . . . . .
C13 C 0.4756(3) 0.2929(2) 0.7401(2) 0.0393(6) Uani 1 1 d . . . . .
H13 H 0.415123 0.237887 0.753514 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8137(3) 0.3317(2) 0.3455(2) 0.0385(6) Uani 1 1 d . . . . .
H26 H 0.885525 0.397468 0.364515 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7349(3) 0.6332(2) 0.4848(2) 0.0362(6) Uani 1 1 d . . . . .
H3 H 0.700232 0.660131 0.430593 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7388(3) -0.0031(2) 0.2952(2) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.720729 -0.006765 0.225463 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8101(3) -0.0546(2) 0.3502(2) 0.0423(6) Uani 1 1 d . . . . .
C9 C 0.2211(3) -0.0713(2) 0.2219(2) 0.0405(6) Uani 1 1 d . . . . .
C18 C 0.8160(3) -0.0296(2) 0.4487(2) 0.0416(6) Uani 1 1 d . . . . .
H18 H 0.858321 -0.053099 0.503319 0.050 Uiso 1 1 calc R U . . .
C23 C 1.1107(3) 0.4115(3) 0.7637(2) 0.0471(7) Uani 1 1 d . . . . .
H23 H 1.192369 0.403758 0.765648 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2029(3) 0.0193(2) 0.2589(2) 0.0421(6) Uani 1 1 d . . . . .
H8 H 0.120260 0.026400 0.255065 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5580(4) 0.1416(3) 0.1269(2) 0.0519(8) Uani 1 1 d . . . . .
H30 H 0.480614 0.078471 0.094540 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7300(4) 0.2895(3) 0.1497(2) 0.0625(10) Uani 1 1 d . . . . .
H28 H 0.790910 0.345542 0.137915 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6207(5) 0.2054(3) 0.0778(2) 0.0680(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C2 1.727(3) . ?
Al1 N9 1.942(2) . ?
Al1 N10 2.044(2) . ?
Al1 N2 2.079(2) . ?
Al1 N5 1.933(2) . ?
Al1 N6 2.042(2) . ?
Al1 N1 1.943(2) . ?
Cl3 C12 1.724(3) . ?
Cl4 C19 1.732(3) . ?
Al2 N3 2.062(2) . ?
Al2 N11 2.053(2) . ?
Al2 N7 2.054(2) . ?
Al2 N4 1.938(2) . ?
Al2 N8 1.950(2) . ?
Al2 N12 1.932(2) . ?
Cl2 C9 1.722(3) . ?
Cl5 C22 1.729(3) . ?
Cl6 C29 1.734(3) . ?
N9 C24 1.382(3) . ?
N9 C21 1.345(3) . ?
N10 N11 1.408(3) . ?
N10 C25 1.293(3) . ?
N2 N3 1.411(3) . ?
N2 C5 1.289(3) . ?
N3 C6 1.299(3) . ?
N11 C26 1.294(3) . ?
N5 C11 1.355(3) . ?
N5 C14 1.387(3) . ?
N6 N7 1.406(3) . ?
N6 C15 1.297(3) . ?
N1 C1 1.342(3) . ?
N1 C4 1.385(3) . ?
N7 C16 1.305(3) . ?
N4 C7 1.384(3) . ?
N4 C10 1.356(3) . ?
N8 C17 1.374(3) . ?
N8 C20 1.349(3) . ?
N12 C27 1.382(4) . ?
N12 C30 1.347(4) . ?
C24 C25 1.415(4) . ?
C24 C23 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C17 C16 1.419(4) . ?
C17 C18 1.393(4) . ?
C16 H16 0.9500 . ?
C14 C15 1.420(4) . ?
C14 C13 1.390(4) . ?
C7 C6 1.421(4) . ?
C7 C8 1.392(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) . ?
C15 H15 0.9500 . ?
C4 C5 1.418(4) . ?
C4 C3 1.390(4) . ?
C25 H25 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.379(4) . ?
C5 H5 0.9500 . ?
C27 C26 1.417(4) . ?
C27 C28 1.381(4) . ?
C2 C3 1.398(4) . ?
C12 C13 1.389(4) . ?
C22 C23 1.386(4) . ?
C13 H13 0.9500 . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.392(4) . ?
C19 C18 1.380(4) . ?
C9 C8 1.391(4) . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?

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
N9 Al1 N10 79.73(9) . . ?
N9 Al1 N2 163.84(9) . . ?
N9 Al1 N6 99.24(9) . . ?
N9 Al1 N1 97.72(9) . . ?
N10 Al1 N2 84.98(8) . . ?
N5 Al1 N9 96.84(9) . . ?
N5 Al1 N10 164.78(9) . . ?
N5 Al1 N2 99.28(9) . . ?
N5 Al1 N6 79.82(9) . . ?
N5 Al1 N1 98.79(9) . . ?
N6 Al1 N10 86.07(9) . . ?
N6 Al1 N2 84.81(8) . . ?
N1 Al1 N10 96.37(9) . . ?
N1 Al1 N2 78.70(8) . . ?
N1 Al1 N6 163.03(9) . . ?
N11 Al2 N3 85.12(8) . . ?
N11 Al2 N7 85.48(9) . . ?
N7 Al2 N3 84.67(8) . . ?
N4 Al2 N3 79.22(9) . . ?
N4 Al2 N11 163.79(10) . . ?
N4 Al2 N7 97.10(9) . . ?
N4 Al2 N8 98.44(10) . . ?
N8 Al2 N3 163.69(10) . . ?
N8 Al2 N11 97.77(9) . . ?
N8 Al2 N7 79.59(9) . . ?
N12 Al2 N3 97.98(10) . . ?
N12 Al2 N11 79.61(9) . . ?
N12 Al2 N7 164.55(10) . . ?
N12 Al2 N4 98.35(10) . . ?
N12 Al2 N8 98.33(10) . . ?
C24 N9 Al1 114.90(16) . . ?
C21 N9 Al1 138.34(18) . . ?
C21 N9 C24 106.7(2) . . ?
N11 N10 Al1 122.71(15) . . ?
C25 N10 Al1 114.75(17) . . ?
C25 N10 N11 120.4(2) . . ?
N3 N2 Al1 121.72(15) . . ?
C5 N2 Al1 114.86(17) . . ?
C5 N2 N3 120.5(2) . . ?
N2 N3 Al2 122.20(15) . . ?
C6 N3 Al2 115.16(17) . . ?
C6 N3 N2 120.6(2) . . ?
N10 N11 Al2 122.44(15) . . ?
C26 N11 Al2 114.74(18) . . ?
C26 N11 N10 120.5(2) . . ?
C11 N5 Al1 137.99(19) . . ?
C11 N5 C14 106.5(2) . . ?
C14 N5 Al1 115.17(17) . . ?
N7 N6 Al1 122.17(16) . . ?
C15 N6 Al1 114.98(18) . . ?
C15 N6 N7 121.0(2) . . ?
C1 N1 Al1 136.78(18) . . ?
C1 N1 C4 106.8(2) . . ?
C4 N1 Al1 116.05(16) . . ?
N6 N7 Al2 122.81(15) . . ?
C16 N7 Al2 114.63(18) . . ?
C16 N7 N6 119.5(2) . . ?
C7 N4 Al2 115.74(17) . . ?
C10 N4 Al2 137.53(19) . . ?
C10 N4 C7 106.7(2) . . ?
C17 N8 Al2 114.83(17) . . ?
C20 N8 Al2 137.9(2) . . ?
C20 N8 C17 107.0(2) . . ?
C27 N12 Al2 115.26(17) . . ?
C30 N12 Al2 137.6(2) . . ?
C30 N12 C27 107.1(2) . . ?
N9 C24 C25 115.1(2) . . ?
N9 C24 C23 110.4(2) . . ?
C23 C24 C25 134.4(3) . . ?
N9 C21 H21 125.4 . . ?
N9 C21 C22 109.3(2) . . ?
C22 C21 H21 125.4 . . ?
N5 C11 H11 125.4 . . ?
N5 C11 C12 109.2(2) . . ?
C12 C11 H11 125.4 . . ?
N8 C17 C16 115.9(2) . . ?
N8 C17 C18 110.2(2) . . ?
C18 C17 C16 133.8(3) . . ?
N7 C16 C17 114.6(2) . . ?
N7 C16 H16 122.7 . . ?
C17 C16 H16 122.7 . . ?
N5 C14 C15 114.9(2) . . ?
N5 C14 C13 110.5(2) . . ?
C13 C14 C15 134.6(3) . . ?
N4 C7 C6 115.1(2) . . ?
N4 C7 C8 110.0(2) . . ?
C8 C7 C6 134.8(3) . . ?
N1 C1 H1 125.2 . . ?
N1 C1 C2 109.6(2) . . ?
C2 C1 H1 125.2 . . ?
N6 C15 C14 114.8(2) . . ?
N6 C15 H15 122.6 . . ?
C14 C15 H15 122.6 . . ?
N1 C4 C5 114.8(2) . . ?
N1 C4 C3 110.5(2) . . ?
C3 C4 C5 134.4(2) . . ?
N10 C25 C24 115.3(2) . . ?
N10 C25 H25 122.3 . . ?
C24 C25 H25 122.3 . . ?
N3 C6 C7 114.6(2) . . ?
N3 C6 H6 122.7 . . ?
C7 C6 H6 122.7 . . ?
N4 C10 H10 125.3 . . ?
N4 C10 C9 109.3(2) . . ?
C9 C10 H10 125.3 . . ?
N2 C5 C4 115.3(2) . . ?
N2 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
N12 C27 C26 115.2(2) . . ?
C28 C27 N12 110.2(3) . . ?
C28 C27 C26 134.6(3) . . ?
C1 C2 Cl1 124.5(2) . . ?
C1 C2 C3 108.5(2) . . ?
C3 C2 Cl1 126.8(2) . . ?
C11 C12 Cl3 125.1(2) . . ?
C13 C12 Cl3 126.3(2) . . ?
C13 C12 C11 108.7(2) . . ?
C21 C22 Cl5 125.3(2) . . ?
C23 C22 Cl5 126.1(2) . . ?
C23 C22 C21 108.6(2) . . ?
C14 C13 H13 127.4 . . ?
C12 C13 C14 105.2(2) . . ?
C12 C13 H13 127.4 . . ?
N11 C26 C27 114.9(3) . . ?
N11 C26 H26 122.6 . . ?
C27 C26 H26 122.6 . . ?
C4 C3 C2 104.6(2) . . ?
C4 C3 H3 127.7 . . ?
C2 C3 H3 127.7 . . ?
N8 C20 H20 125.5 . . ?
N8 C20 C19 109.0(3) . . ?
C19 C20 H20 125.5 . . ?
C20 C19 Cl4 125.0(2) . . ?
C18 C19 Cl4 126.5(2) . . ?
C18 C19 C20 108.6(2) . . ?
C10 C9 Cl2 124.2(2) . . ?
C10 C9 C8 108.6(2) . . ?
C8 C9 Cl2 127.0(2) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 C17 105.3(3) . . ?
C19 C18 H18 127.4 . . ?
C24 C23 H23 127.5 . . ?
C22 C23 C24 105.0(3) . . ?
C22 C23 H23 127.5 . . ?
C7 C8 H8 127.4 . . ?
C9 C8 C7 105.3(3) . . ?
C9 C8 H8 127.4 . . ?
N12 C30 H30 125.8 . . ?
N12 C30 C29 108.4(3) . . ?
C29 C30 H30 125.8 . . ?
C27 C28 H28 127.4 . . ?
C29 C28 C27 105.2(3) . . ?
C29 C28 H28 127.4 . . ?
C30 C29 Cl6 124.2(3) . . ?
C28 C29 Cl6 126.7(3) . . ?
C28 C29 C30 109.1(3) . . ?

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
Cl1 C2 C3 C4 175.8(2) . . . . ?
Al1 N9 C24 C25 -1.2(3) . . . . ?
Al1 N9 C24 C23 -178.2(2) . . . . ?
Al1 N9 C21 C22 178.0(2) . . . . ?
Al1 N10 N11 Al2 -47.9(2) . . . . ?
Al1 N10 N11 C26 114.0(2) . . . . ?
Al1 N10 C25 C24 -5.3(3) . . . . ?
Al1 N2 N3 Al2 -48.0(2) . . . . ?
Al1 N2 N3 C6 115.2(2) . . . . ?
Al1 N2 C5 C4 -6.0(3) . . . . ?
Al1 N5 C11 C12 -173.0(2) . . . . ?
Al1 N5 C14 C15 -1.9(3) . . . . ?
Al1 N5 C14 C13 175.23(17) . . . . ?
Al1 N6 N7 Al2 -48.6(2) . . . . ?
Al1 N6 N7 C16 110.5(2) . . . . ?
Al1 N6 C15 C14 -6.9(3) . . . . ?
Al1 N1 C1 C2 171.75(19) . . . . ?
Al1 N1 C4 C5 0.9(3) . . . . ?
Al1 N1 C4 C3 -173.67(17) . . . . ?
Cl3 C12 C13 C14 -179.7(2) . . . . ?
Cl4 C19 C18 C17 179.1(2) . . . . ?
Al2 N3 C6 C7 -4.5(3) . . . . ?
Al2 N11 C26 C27 -6.1(3) . . . . ?
Al2 N7 C16 C17 -7.0(3) . . . . ?
Al2 N4 C7 C6 -2.0(3) . . . . ?
Al2 N4 C7 C8 -179.75(19) . . . . ?
Al2 N4 C10 C9 180.0(2) . . . . ?
Al2 N8 C17 C16 1.6(3) . . . . ?
Al2 N8 C17 C18 -175.58(18) . . . . ?
Al2 N8 C20 C19 174.0(2) . . . . ?
Al2 N12 C27 C26 -0.6(3) . . . . ?
Al2 N12 C27 C28 -178.9(2) . . . . ?
Al2 N12 C30 C29 178.8(3) . . . . ?
Cl2 C9 C8 C7 175.3(2) . . . . ?
Cl5 C22 C23 C24 180.0(2) . . . . ?
N9 C24 C25 N10 4.4(4) . . . . ?
N9 C24 C23 C22 -0.4(4) . . . . ?
N9 C21 C22 Cl5 -179.9(2) . . . . ?
N9 C21 C22 C23 -0.4(3) . . . . ?
N10 N11 C26 C27 -169.4(2) . . . . ?
N2 N3 C6 C7 -168.8(2) . . . . ?
N3 N2 C5 C4 -167.0(2) . . . . ?
N11 N10 C25 C24 -169.2(2) . . . . ?
N5 C11 C12 Cl3 -179.85(19) . . . . ?
N5 C11 C12 C13 0.0(3) . . . . ?
N5 C14 C15 N6 5.8(3) . . . . ?
N5 C14 C13 C12 -0.7(3) . . . . ?
N6 N7 C16 C17 -167.7(2) . . . . ?
N1 C1 C2 Cl1 -175.59(18) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
N1 C4 C5 N2 3.6(3) . . . . ?
N1 C4 C3 C2 -0.2(3) . . . . ?
N7 N6 C15 C14 -171.7(2) . . . . ?
N4 C7 C6 N3 4.3(3) . . . . ?
N4 C7 C8 C9 -0.6(3) . . . . ?
N4 C10 C9 Cl2 -174.9(2) . . . . ?
N4 C10 C9 C8 0.7(3) . . . . ?
N8 C17 C16 N7 3.8(3) . . . . ?
N8 C17 C18 C19 0.0(3) . . . . ?
N8 C20 C19 Cl4 -179.3(2) . . . . ?
N8 C20 C19 C18 -0.3(3) . . . . ?
N12 C27 C26 N11 4.6(4) . . . . ?
N12 C27 C28 C29 -0.5(4) . . . . ?
N12 C30 C29 Cl6 -177.7(3) . . . . ?
N12 C30 C29 C28 0.3(5) . . . . ?
C24 N9 C21 C22 0.2(3) . . . . ?
C21 N9 C24 C25 177.2(2) . . . . ?
C21 N9 C24 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C11 N5 C14 C15 -176.4(2) . . . . ?
C11 N5 C14 C13 0.7(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C17 N8 C20 C19 0.3(3) . . . . ?
C16 C17 C18 C19 -176.4(3) . . . . ?
C14 N5 C11 C12 -0.4(3) . . . . ?
C7 N4 C10 C9 -1.0(3) . . . . ?
C1 N1 C4 C5 175.0(2) . . . . ?
C1 N1 C4 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C15 N6 N7 Al2 115.2(2) . . . . ?
C15 N6 N7 C16 -85.8(3) . . . . ?
C15 C14 C13 C12 175.6(3) . . . . ?
C4 N1 C1 C2 -0.5(3) . . . . ?
C25 N10 N11 Al2 114.6(2) . . . . ?
C25 N10 N11 C26 -83.5(3) . . . . ?
C25 C24 C23 C22 -176.6(3) . . . . ?
C6 C7 C8 C9 -177.7(3) . . . . ?
C10 N4 C7 C6 178.7(2) . . . . ?
C10 N4 C7 C8 1.0(3) . . . . ?
C10 C9 C8 C7 0.0(3) . . . . ?
C5 N2 N3 Al2 111.7(2) . . . . ?
C5 N2 N3 C6 -85.1(3) . . . . ?
C5 C4 C3 C2 -173.3(3) . . . . ?
C27 N12 C30 C29 -0.6(4) . . . . ?
C27 C28 C29 Cl6 178.1(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C13 C14 C15 N6 -170.3(3) . . . . ?
C26 C27 C28 C29 -178.3(4) . . . . ?
C3 C4 C5 N2 176.4(3) . . . . ?
C20 N8 C17 C16 176.9(2) . . . . ?
C20 N8 C17 C18 -0.2(3) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C18 C17 C16 N7 -180.0(3) . . . . ?
C23 C24 C25 N10 -179.5(3) . . . . ?
C8 C7 C6 N3 -178.6(3) . . . . ?
C30 N12 C27 C26 178.9(3) . . . . ?
C30 N12 C27 C28 0.7(4) . . . . ?
C28 C27 C26 N11 -177.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 109 electrons were 
found in a volume of 395Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per formula unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 394.6 108.7 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id yi240726-tono_6Cl
_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.765
