# Supplementary Information (SI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2532228'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 Cl2 N2 Si'
_chemical_formula_sum            'C15 H24 Cl2 N2 Si'
_chemical_formula_weight         331.35
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3108(5)
_cell_length_b                   15.1785(8)
_cell_length_c                   12.2478(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.9395(19)
_cell_angle_gamma                90
_cell_volume                     1726.82(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60804
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.571
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3629
_reflns_number_total             4212
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.146
_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)+(0.0175P)²+1.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Si1 Si 0.93609(5) 0.16639(3) 0.82634(3) 0.02061(10) Uani 1 1 d . . . . .
Cl2 Cl 1.08719(4) 0.14371(3) 0.69662(3) 0.03333(11) Uani 1 1 d . . . . .
Cl1 Cl 0.91986(5) 0.30224(3) 0.78782(4) 0.03456(11) Uani 1 1 d . . . . .
N1 N 0.81539(14) 0.17865(8) 0.93916(10) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.79680(14) 0.09594(8) 0.76756(10) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.67388(16) 0.09149(9) 0.82355(11) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.42242(19) 0.02839(12) 0.83329(14) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.364(2) -0.0118(14) 0.7929(16) 0.035 Uiso 1 1 d R . . . .
C1 C 0.68493(16) 0.14474(9) 0.92321(12) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.57343(17) 0.16088(11) 0.99395(13) 0.0239(3) Uani 1 1 d . . . . .
H6 H 0.598(2) 0.2008(13) 1.0506(16) 0.029 Uiso 1 1 d R . . . .
C8 C 0.86423(18) 0.22654(11) 1.03939(13) 0.0238(3) Uani 1 1 d . . . . .
H7A H 0.799(2) 0.2744(13) 1.0507(15) 0.029 Uiso 1 1 d R . . . .
H7B H 0.958(2) 0.2523(13) 1.0262(15) 0.029 Uiso 1 1 d R . . . .
C12 C 0.79898(18) 0.04294(11) 0.66612(13) 0.0241(3) Uani 1 1 d . . . . .
H8A H 0.767(2) -0.0189(13) 0.6836(15) 0.029 Uiso 1 1 d R . . . .
H8B H 0.896(2) 0.0394(12) 0.6487(15) 0.029 Uiso 1 1 d R . . . .
C9 C 0.88293(19) 0.16868(11) 1.14177(13) 0.0271(3) Uani 1 1 d . . . . .
H9 H 0.788(2) 0.1474(13) 1.1585(16) 0.033 Uiso 1 1 d R . . . .
C6 C 0.55672(18) 0.03883(11) 0.79027(13) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.569(2) 0.0039(13) 0.7294(16) 0.029 Uiso 1 1 d R . . . .
C4 C 0.36625(18) 0.06805(12) 0.92115(15) 0.0298(4) Uani 1 1 d . . . . .
H11 H 0.270(2) 0.0529(13) 0.9348(16) 0.036 Uiso 1 1 d R . . . .
C3 C 0.43590(18) 0.12838(12) 0.99236(14) 0.0282(3) Uani 1 1 d . . . . .
H12 H 0.380(2) 0.1497(13) 1.0480(16) 0.034 Uiso 1 1 d R . . . .
C13 C 0.70796(19) 0.07986(12) 0.56746(13) 0.0287(4) Uani 1 1 d . . . . .
H13 H 0.612(2) 0.0899(13) 0.5899(16) 0.034 Uiso 1 1 d R . . . .
C11 C 0.9440(3) 0.22452(15) 1.23730(16) 0.0410(5) Uani 1 1 d . . . . .
H14A H 1.041(3) 0.2460(17) 1.223(2) 0.061 Uiso 1 1 d R . . . .
H14B H 0.952(3) 0.1894(17) 1.305(2) 0.061 Uiso 1 1 d R . . . .
H14C H 0.884(3) 0.2742(18) 1.250(2) 0.061 Uiso 1 1 d R . . . .
C10 C 0.9785(3) 0.08906(14) 1.12555(17) 0.0405(5) Uani 1 1 d . . . . .
H15A H 0.944(3) 0.0535(17) 1.062(2) 0.061 Uiso 1 1 d R . . . .
H15B H 0.977(3) 0.0517(17) 1.191(2) 0.061 Uiso 1 1 d R . . . .
H15C H 1.078(3) 0.1080(17) 1.115(2) 0.061 Uiso 1 1 d R . . . .
C15 C 0.7654(2) 0.16726(15) 0.52853(17) 0.0411(5) Uani 1 1 d . . . . .
H16A H 0.768(3) 0.2123(17) 0.587(2) 0.062 Uiso 1 1 d R . . . .
H16B H 0.706(3) 0.1888(17) 0.465(2) 0.062 Uiso 1 1 d R . . . .
H16C H 0.862(3) 0.1587(17) 0.504(2) 0.062 Uiso 1 1 d R . . . .
C14 C 0.7015(3) 0.01122(19) 0.47664(19) 0.0569(6) Uani 1 1 d . . . . .
H17A H 0.798(3) -0.001(2) 0.457(2) 0.085 Uiso 1 1 d R . . . .
H17B H 0.640(3) 0.033(2) 0.411(3) 0.085 Uiso 1 1 d R . . . .
H17C H 0.662(3) -0.045(2) 0.501(2) 0.085 Uiso 1 1 d R . . . .
H1 H 1.068(3) 0.1454(19) 0.910(2) 0.085 Uiso 1 1 d R . . . .


_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
Si1 Cl2 2.2201(6) . ?
Si1 Cl1 2.1183(6) . ?
Si1 N1 1.8494(13) . ?
Si1 N2 1.7932(13) . ?
Si1 H1 1.58(3) . ?
N1 C1 1.3213(19) . ?
N1 C8 1.4716(19) . ?
N2 C7 1.3757(19) . ?
N2 C12 1.4815(19) . ?
C7 C1 1.462(2) . ?
C7 C6 1.391(2) . ?
C5 H4 0.94(2) . ?
C5 C6 1.399(2) . ?
C5 C4 1.368(3) . ?
C1 C2 1.418(2) . ?
C2 H6 0.94(2) . ?
C2 C3 1.371(2) . ?
C8 H7A 0.96(2) . ?
C8 H7B 0.983(19) . ?
C8 C9 1.531(2) . ?
C12 H8A 1.012(19) . ?
C12 H8B 0.946(19) . ?
C12 C13 1.534(2) . ?
C9 H9 0.97(2) . ?
C9 C11 1.523(2) . ?
C9 C10 1.522(3) . ?
C6 H10 0.93(2) . ?
C4 H11 0.95(2) . ?
C4 C3 1.394(3) . ?
C3 H12 0.94(2) . ?
C13 H13 0.97(2) . ?
C13 C15 1.519(3) . ?
C13 C14 1.522(3) . ?
C11 H14A 0.99(3) . ?
C11 H14B 0.99(3) . ?
C11 H14C 0.96(3) . ?
C10 H15A 0.98(3) . ?
C10 H15B 0.98(3) . ?
C10 H15C 0.99(3) . ?
C15 H16A 0.99(3) . ?
C15 H16B 0.98(3) . ?
C15 H16C 0.98(3) . ?
C14 H17A 0.97(3) . ?
C14 H17B 1.01(3) . ?
C14 H17C 0.98(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
Cl2 Si1 H1 86.0(10) . . ?
Cl1 Si1 Cl2 91.75(2) . . ?
Cl1 Si1 H1 112.4(10) . . ?
N1 Si1 Cl2 176.15(5) . . ?
N1 Si1 Cl1 91.76(4) . . ?
N1 Si1 H1 91.2(10) . . ?
N2 Si1 Cl2 95.54(4) . . ?
N2 Si1 Cl1 116.90(5) . . ?
N2 Si1 N1 84.27(6) . . ?
N2 Si1 H1 130.6(10) . . ?
C1 N1 Si1 116.75(10) . . ?
C1 N1 C8 122.95(13) . . ?
C8 N1 Si1 120.28(10) . . ?
C7 N2 Si1 115.64(10) . . ?
C7 N2 C12 116.82(13) . . ?
C12 N2 Si1 127.54(11) . . ?
N2 C7 C1 112.08(13) . . ?
N2 C7 C6 123.01(14) . . ?
C6 C7 C1 124.85(14) . . ?
C6 C5 H4 112.2(12) . . ?
C4 C5 H4 117.6(12) . . ?
C4 C5 C6 130.28(16) . . ?
N1 C1 C7 110.49(13) . . ?
N1 C1 C2 123.12(14) . . ?
C2 C1 C7 126.38(14) . . ?
C1 C2 H6 114.3(12) . . ?
C3 C2 C1 130.63(15) . . ?
C3 C2 H6 115.1(12) . . ?
N1 C8 H7A 109.4(11) . . ?
N1 C8 H7B 106.7(11) . . ?
N1 C8 C9 114.28(13) . . ?
H7A C8 H7B 107.5(16) . . ?
C9 C8 H7A 110.6(11) . . ?
C9 C8 H7B 108.1(11) . . ?
N2 C12 H8A 107.7(11) . . ?
N2 C12 H8B 106.8(11) . . ?
N2 C12 C13 115.07(13) . . ?
H8A C12 H8B 107.1(15) . . ?
C13 C12 H8A 110.6(11) . . ?
C13 C12 H8B 109.2(11) . . ?
C8 C9 H9 108.0(12) . . ?
C11 C9 C8 109.00(15) . . ?
C11 C9 H9 108.6(12) . . ?
C10 C9 C8 112.53(15) . . ?
C10 C9 H9 108.0(12) . . ?
C10 C9 C11 110.57(16) . . ?
C7 C6 C5 131.16(16) . . ?
C7 C6 H10 115.1(12) . . ?
C5 C6 H10 113.7(12) . . ?
C5 C4 H11 116.6(12) . . ?
C5 C4 C3 126.50(16) . . ?
C3 C4 H11 116.9(12) . . ?
C2 C3 C4 129.74(16) . . ?
C2 C3 H12 115.5(12) . . ?
C4 C3 H12 114.8(12) . . ?
C12 C13 H13 107.8(12) . . ?
C15 C13 C12 112.28(15) . . ?
C15 C13 H13 107.8(12) . . ?
C15 C13 C14 111.43(18) . . ?
C14 C13 C12 108.52(17) . . ?
C14 C13 H13 108.9(12) . . ?
C9 C11 H14A 110.0(15) . . ?
C9 C11 H14B 110.5(15) . . ?
C9 C11 H14C 111.8(16) . . ?
H14A C11 H14B 108(2) . . ?
H14A C11 H14C 109(2) . . ?
H14B C11 H14C 108(2) . . ?
C9 C10 H15A 112.0(15) . . ?
C9 C10 H15B 108.2(15) . . ?
C9 C10 H15C 110.4(15) . . ?
H15A C10 H15B 108(2) . . ?
H15A C10 H15C 109(2) . . ?
H15B C10 H15C 110(2) . . ?
C13 C15 H16A 111.4(15) . . ?
C13 C15 H16B 110.5(15) . . ?
C13 C15 H16C 109.4(15) . . ?
H16A C15 H16B 109(2) . . ?
H16A C15 H16C 110(2) . . ?
H16B C15 H16C 106(2) . . ?
C13 C14 H17A 108.5(18) . . ?
C13 C14 H17B 110.5(17) . . ?
C13 C14 H17C 111.3(18) . . ?
H17A C14 H17B 111(2) . . ?
H17A C14 H17C 107(3) . . ?
H17B C14 H17C 109(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2532229'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_2                   
;
PROBLEM: Short Intra H...H Contact  H6       ..H8B      .       1.88 Ang.  
RESPONSE: These are unavoidable due to steric congestion in the molecules.
They also may be less repulsive than expected due to the presence of
attractive hydrogen-hydride interactions.
;
# end Validation Reply Form
_audit_creation_date             2026-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H100 Al4 N8, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H116 Al4 N8 O2'
_chemical_formula_weight         1185.60
_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'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1971(8)
_cell_length_b                   16.5632(8)
_cell_length_c                   16.4240(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.512(2)
_cell_angle_gamma                90
_cell_volume                     3567.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            115191
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6095
_reflns_number_total             7270
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.069
_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)+(0.0663P)²+1.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2A of Al2, All C(H,H) groups, All Al(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H2B of Al2
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C23(H23A,H23B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Al1 Al 0.53207(4) 0.46838(3) 0.94032(3) 0.02035(12) Uani 1 1 d . . . . .
H1A H 0.4024(14) 0.4779(11) 0.8711(12) 0.024 Uiso 1 1 d R . . . .
H1B H 0.5131(14) 0.5610(11) 0.9814(12) 0.024 Uiso 1 1 d R . . . .
Al2 Al 0.29927(4) 0.52918(3) 0.86137(3) 0.02325(13) Uani 1 1 d . . . . .
H2A H 0.3480(14) 0.5280(11) 0.9754(12) 0.028 Uiso 1 1 d R . . . .
H2B H 0.3222(15) 0.6159(12) 0.8408(13) 0.035 Uiso 1 1 d R . . . .
N1 N 0.57369(10) 0.50642(8) 0.84849(9) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.16878(11) 0.51504(9) 0.86869(9) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.55166(10) 0.36492(8) 0.89719(9) 0.0228(3) Uani 1 1 d . . . . .
N4 N 0.22887(11) 0.47618(8) 0.74840(9) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.58231(12) 0.36621(10) 0.82967(10) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.61034(14) 0.29587(11) 0.79642(13) 0.0329(4) Uani 1 1 d . . . . .
H2 H 0.609921 0.248404 0.828749 0.040 Uiso 1 1 calc R . . . .
C3 C 0.63846(16) 0.28267(12) 0.72540(14) 0.0400(5) Uani 1 1 d . . . . .
H3 H 0.656514 0.228540 0.718824 0.048 Uiso 1 1 calc R . . . .
C4 C 0.64431(16) 0.33561(13) 0.66303(13) 0.0415(5) Uani 1 1 d . . . . .
H4 H 0.661723 0.313709 0.617174 0.050 Uiso 1 1 calc R . . . .
C5 C 0.62718(16) 0.41761(13) 0.66110(12) 0.0394(4) Uani 1 1 d . . . . .
H5 H 0.630617 0.444843 0.611411 0.047 Uiso 1 1 calc R . . . .
C6 C 0.60574(14) 0.46658(11) 0.72016(12) 0.0322(4) Uani 1 1 d . . . . .
H6 H 0.601508 0.522354 0.705711 0.039 Uiso 1 1 calc R . . . .
C7 C 0.58895(12) 0.44944(10) 0.79781(10) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.57678(14) 0.59329(10) 0.83215(11) 0.0277(4) Uani 1 1 d . . . . .
H8A H 0.522136 0.620433 0.845374 0.033 Uiso 1 1 calc R . . . .
H8B H 0.562698 0.601859 0.768903 0.033 Uiso 1 1 calc R . . . .
C9 C 0.67882(16) 0.63230(11) 0.88708(12) 0.0370(4) Uani 1 1 d . . . . .
H9 H 0.697383 0.615142 0.949690 0.044 Uiso 1 1 calc R . . . .
C10 C 0.76466(17) 0.60612(15) 0.85899(15) 0.0508(6) Uani 1 1 d . . . . .
H10A H 0.828653 0.631247 0.897695 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.748964 0.623020 0.798000 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.771642 0.547242 0.863180 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.53992(14) 0.28858(10) 0.93751(11) 0.0272(4) Uani 1 1 d . . . . .
H11A H 0.537830 0.300414 0.995885 0.033 Uiso 1 1 calc R . . . .
H11B H 0.600892 0.254851 0.947427 0.033 Uiso 1 1 calc R . . . .
C12 C 0.44492(14) 0.23961(10) 0.88370(11) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.448570 0.226564 0.825535 0.036 Uiso 1 1 calc R . . . .
C13 C 0.44444(18) 0.16045(11) 0.93062(14) 0.0428(5) Uani 1 1 d . . . . .
H13A H 0.383543 0.129311 0.895985 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.443904 0.171795 0.989006 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.505560 0.129268 0.937087 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.6667(2) 0.72430(12) 0.88343(15) 0.0549(6) Uani 1 1 d . . . . .
H14A H 0.731176 0.749394 0.921160 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.613005 0.739544 0.904205 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.648151 0.742806 0.822586 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.34724(16) 0.28718(12) 0.86636(14) 0.0417(5) Uani 1 1 d . . . . .
H15A H 0.288373 0.254694 0.830224 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.348869 0.337255 0.835141 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.341670 0.300180 0.922554 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.09494(13) 0.48218(10) 0.79844(12) 0.0296(4) Uani 1 1 d . . . . .
C17 C 0.13162(13) 0.45642(10) 0.72933(11) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.07270(15) 0.41262(12) 0.65270(13) 0.0386(4) Uani 1 1 d . . . . .
H18 H 0.109618 0.395424 0.618263 0.046 Uiso 1 1 calc R . . . .
C19 C -0.02846(18) 0.39045(15) 0.61909(14) 0.0501(6) Uani 1 1 d . . . . .
H19 H -0.049583 0.361368 0.565191 0.060 Uiso 1 1 calc R . . . .
C20 C -0.10417(17) 0.40350(16) 0.65075(15) 0.0537(6) Uani 1 1 d . . . . .
H20 H -0.170627 0.384872 0.615459 0.064 Uiso 1 1 calc R . . . .
C21 C -0.09219(16) 0.44120(16) 0.72915(15) 0.0504(6) Uani 1 1 d . . . . .
H21 H -0.152332 0.444718 0.741298 0.060 Uiso 1 1 calc R . . . .
C22 C -0.00632(15) 0.47451(13) 0.79246(14) 0.0410(5) Uani 1 1 d . . . . .
H22 H -0.017588 0.496472 0.841397 0.049 Uiso 1 1 calc R . . . .
C23 C 0.14750(14) 0.53773(11) 0.94654(12) 0.0324(4) Uani 1 1 d . . . . .
H23A H 0.212100 0.535086 0.998990 0.039 Uiso 1 1 calc R . . . .
H23B H 0.100638 0.497126 0.954605 0.039 Uiso 1 1 calc R . . . .
C24 C 0.10092(15) 0.62111(13) 0.94343(13) 0.0397(5) Uani 1 1 d . . . . .
H24 H 0.038546 0.625779 0.888087 0.048 Uiso 1 1 calc R . . . .
C25 C 0.0704(2) 0.63095(18) 1.02205(19) 0.0644(7) Uani 1 1 d . . . . .
H25A H 0.035451 0.682761 1.017734 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.131466 0.629525 1.076593 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.024493 0.586893 1.022509 0.097 Uiso 1 1 calc GR . . . .
C26 C 0.27995(14) 0.45251(11) 0.68960(12) 0.0315(4) Uani 1 1 d . . . . .
H26A H 0.262826 0.395463 0.672221 0.038 Uiso 1 1 calc R . . . .
H26B H 0.354554 0.455537 0.722934 0.038 Uiso 1 1 calc R . . . .
C27 C 0.25287(15) 0.50334(12) 0.60586(12) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.177080 0.503596 0.574107 0.040 Uiso 1 1 calc R . . . .
C28 C 0.28938(19) 0.58971(13) 0.62697(14) 0.0470(5) Uani 1 1 d . . . . .
H28A H 0.267514 0.621267 0.572383 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.363955 0.590464 0.655276 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.260266 0.613224 0.666912 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.17572(18) 0.68692(13) 0.94383(17) 0.0516(6) Uani 1 1 d . . . . .
H29A H 0.144093 0.739920 0.941488 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.194078 0.680432 0.892441 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.237216 0.682845 0.997832 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.3008(2) 0.46429(15) 0.54632(15) 0.0531(6) Uani 1 1 d . . . . .
H30A H 0.287908 0.498302 0.494335 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.270574 0.410852 0.527650 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.374444 0.458721 0.578884 0.080 Uiso 1 1 calc GR . . . .


_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
Al1 Al1 2.6712(9) 3_667 ?
Al1 H1A 1.762(18) . ?
Al1 H1B 1.737(18) . ?
Al1 N1 1.9244(14) . ?
Al1 N3 1.9148(14) . ?
Al2 H1A 1.647(18) . ?
Al2 H2A 1.731(19) . ?
Al2 H2B 1.54(2) . ?
Al2 N2 1.9162(15) . ?
Al2 N4 1.9474(15) . ?
N1 C7 1.330(2) . ?
N1 C8 1.468(2) . ?
N2 C16 1.342(2) . ?
N2 C23 1.471(2) . ?
N3 C1 1.337(2) . ?
N3 C11 1.466(2) . ?
N4 C17 1.334(2) . ?
N4 C26 1.466(2) . ?
C1 C2 1.407(2) . ?
C1 C7 1.490(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.413(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.522(3) . ?
C9 C14 1.532(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.522(2) . ?
C12 C15 1.524(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.481(2) . ?
C16 C22 1.409(3) . ?
C17 C18 1.416(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.520(3) . ?
C24 C29 1.520(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.516(3) . ?
C27 C30 1.532(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
Al1 Al1 H1A 82.7(6) 3_667 . ?
Al1 Al1 H1B 38.9(6) 3_667 . ?
H1A Al1 H1B 83.9(8) . . ?
N1 Al1 Al1 137.73(5) . 3_667 ?
N1 Al1 H1A 91.4(6) . . ?
N1 Al1 H1B 98.9(6) . . ?
N3 Al1 Al1 139.56(5) . 3_667 ?
N3 Al1 H1A 96.0(6) . . ?
N3 Al1 H1B 178.5(6) . . ?
N3 Al1 N1 82.60(6) . . ?
H1A Al2 H2A 85.2(9) . . ?
H1A Al2 H2B 104.4(10) . . ?
H2A Al2 H2B 102.6(10) . . ?
N2 Al2 H1A 140.9(6) . . ?
N2 Al2 H2A 85.8(6) . . ?
N2 Al2 H2B 114.8(7) . . ?
N2 Al2 N4 81.31(6) . . ?
N4 Al2 H1A 88.4(6) . . ?
N4 Al2 H2A 150.8(6) . . ?
N4 Al2 H2B 106.6(7) . . ?
C7 N1 Al1 115.52(11) . . ?
C7 N1 C8 123.91(14) . . ?
C8 N1 Al1 120.27(11) . . ?
C16 N2 Al2 116.83(12) . . ?
C16 N2 C23 119.89(15) . . ?
C23 N2 Al2 123.27(11) . . ?
C1 N3 Al1 115.59(11) . . ?
C1 N3 C11 121.17(13) . . ?
C11 N3 Al1 123.15(10) . . ?
C17 N4 Al2 116.21(12) . . ?
C17 N4 C26 120.54(15) . . ?
C26 N4 Al2 123.06(11) . . ?
N3 C1 C2 122.59(15) . . ?
N3 C1 C7 112.97(13) . . ?
C2 C1 C7 124.35(15) . . ?
C1 C2 H2 113.9 . . ?
C3 C2 C1 132.22(18) . . ?
C3 C2 H2 113.9 . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.16(18) . . ?
C4 C3 H3 114.9 . . ?
C3 C4 H4 117.1 . . ?
C3 C4 C5 125.82(17) . . ?
C5 C4 H4 117.1 . . ?
C4 C5 H5 114.9 . . ?
C4 C5 C6 130.20(18) . . ?
C6 C5 H5 114.9 . . ?
C5 C6 H6 113.9 . . ?
C5 C6 C7 132.29(18) . . ?
C7 C6 H6 113.9 . . ?
N1 C7 C1 112.90(14) . . ?
N1 C7 C6 123.14(15) . . ?
C6 C7 C1 123.92(15) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.27(14) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9 107.7 . . ?
C8 C9 C14 109.32(18) . . ?
C10 C9 C8 112.90(16) . . ?
C10 C9 H9 107.7 . . ?
C10 C9 C14 111.25(19) . . ?
C14 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 C12 115.05(14) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12 108.0 . . ?
C13 C12 C11 109.74(15) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C15 111.09(16) . . ?
C15 C12 C11 111.80(15) . . ?
C15 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 112.82(15) . . ?
N2 C16 C22 122.48(17) . . ?
C22 C16 C17 124.70(16) . . ?
N4 C17 C16 112.65(15) . . ?
N4 C17 C18 122.71(17) . . ?
C18 C17 C16 124.58(16) . . ?
C17 C18 H18 114.2 . . ?
C19 C18 C17 131.6(2) . . ?
C19 C18 H18 114.2 . . ?
C18 C19 H19 114.7 . . ?
C18 C19 C20 130.7(2) . . ?
C20 C19 H19 114.7 . . ?
C19 C20 H20 117.0 . . ?
C19 C20 C21 125.9(2) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 H21 115.1 . . ?
C22 C21 C20 129.9(2) . . ?
C22 C21 H21 115.1 . . ?
C16 C22 H22 113.9 . . ?
C21 C22 C16 132.3(2) . . ?
C21 C22 H22 113.9 . . ?
N2 C23 H23A 108.4 . . ?
N2 C23 H23B 108.4 . . ?
N2 C23 C24 115.69(15) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24 108.8 . . ?
C25 C24 C23 109.27(19) . . ?
C25 C24 H24 108.8 . . ?
C29 C24 C23 110.87(16) . . ?
C29 C24 H24 108.8 . . ?
C29 C24 C25 110.21(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 108.4 . . ?
N4 C26 H26B 108.4 . . ?
N4 C26 C27 115.30(15) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27 108.7 . . ?
C26 C27 C30 108.73(16) . . ?
C28 C27 C26 111.55(16) . . ?
C28 C27 H27 108.7 . . ?
C28 C27 C30 110.37(17) . . ?
C30 C27 H27 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Al1 N1 C7 C1 -6.81(17) . . . . ?
Al1 N1 C7 C6 170.90(13) . . . . ?
Al1 N1 C8 C9 88.77(16) . . . . ?
Al1 N3 C1 C2 173.19(13) . . . . ?
Al1 N3 C1 C7 -3.55(17) . . . . ?
Al1 N3 C11 C12 108.08(14) . . . . ?
Al2 N2 C16 C17 4.66(19) . . . . ?
Al2 N2 C16 C22 -174.76(15) . . . . ?
Al2 N2 C23 C24 95.10(17) . . . . ?
Al2 N4 C17 C16 2.13(19) . . . . ?
Al2 N4 C17 C18 -175.43(14) . . . . ?
Al2 N4 C26 C27 -108.12(16) . . . . ?
N1 C8 C9 C10 69.7(2) . . . . ?
N1 C8 C9 C14 -165.93(16) . . . . ?
N2 C16 C17 N4 -4.3(2) . . . . ?
N2 C16 C17 C18 173.18(17) . . . . ?
N2 C16 C22 C21 -177.7(2) . . . . ?
N2 C23 C24 C25 172.37(18) . . . . ?
N2 C23 C24 C29 -66.0(2) . . . . ?
N3 C1 C2 C3 175.93(19) . . . . ?
N3 C1 C7 N1 6.7(2) . . . . ?
N3 C1 C7 C6 -170.97(16) . . . . ?
N3 C11 C12 C13 177.40(15) . . . . ?
N3 C11 C12 C15 -58.9(2) . . . . ?
N4 C17 C18 C19 -175.9(2) . . . . ?
N4 C26 C27 C28 65.5(2) . . . . ?
N4 C26 C27 C30 -172.51(17) . . . . ?
C1 N3 C11 C12 -75.4(2) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C2 C1 C7 N1 -169.95(16) . . . . ?
C2 C1 C7 C6 12.4(3) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C3 C4 C5 C6 3.4(4) . . . . ?
C4 C5 C6 C7 -4.0(4) . . . . ?
C5 C6 C7 N1 176.81(19) . . . . ?
C5 C6 C7 C1 -5.7(3) . . . . ?
C7 N1 C8 C9 -97.90(19) . . . . ?
C7 C1 C2 C3 -7.7(3) . . . . ?
C8 N1 C7 C1 179.57(14) . . . . ?
C8 N1 C7 C6 -2.7(3) . . . . ?
C11 N3 C1 C2 -3.6(2) . . . . ?
C11 N3 C1 C7 179.71(13) . . . . ?
C16 N2 C23 C24 -85.3(2) . . . . ?
C16 C17 C18 C19 6.8(4) . . . . ?
C17 N4 C26 C27 77.1(2) . . . . ?
C17 C16 C22 C21 2.9(4) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 -2.7(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C16 0.8(5) . . . . ?
C22 C16 C17 N4 175.07(18) . . . . ?
C22 C16 C17 C18 -7.4(3) . . . . ?
C23 N2 C16 C17 -174.93(15) . . . . ?
C23 N2 C16 C22 5.7(3) . . . . ?
C26 N4 C17 C16 177.30(15) . . . . ?
C26 N4 C17 C18 -0.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 219 electrons were 
found in a volume of 719Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 160 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 0.613 -0.458 718.6 219.4 '4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2532232'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 Al2 N4 S2'
_chemical_formula_sum            'C30 H46 Al2 N4 S2'
_chemical_formula_weight         580.79
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6862(8)
_cell_length_b                   16.6096(11)
_cell_length_c                   16.7149(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3244.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95717
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2610
_reflns_number_total             3570
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.093
_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)+(0.0774P)²+4.1405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H8AA(0.5) H8AB(0.5) H8BC(0.5) H8BD(0.5) C9(0.5) H9(0.5) C9'(0.5)
 H9'(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C11'(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C9'(H9'), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
3.d Idealised Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C10(H10D,H10E,H10F), C11(H11A,H11B,H11C), C11'(H11D,H11E,
 H11F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.57299(7) 0.06589(4) 0.56117(5) 0.0458(3) Uani 1 1 d . . . . .
Al1 Al 0.47667(7) 0.06309(5) 0.44620(5) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.5401(2) 0.10614(14) 0.35282(14) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.36961(19) 0.14573(14) 0.43579(14) 0.0400(5) Uani 1 1 d . . . . .
C1 C 0.4897(2) 0.17312(18) 0.32645(18) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.3905(2) 0.19756(17) 0.37615(17) 0.0416(6) Uani 1 1 d . . . . .
C3 C 0.3257(3) 0.26813(19) 0.3650(2) 0.0549(8) Uani 1 1 d . . . . .
H3 H 0.267563 0.276221 0.403922 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3318(4) 0.3278(2) 0.3073(3) 0.0767(12) Uani 1 1 d . . . . .
H4 H 0.279137 0.370920 0.313859 0.092 Uiso 1 1 calc R . . . .
C5 C 0.4035(5) 0.3341(3) 0.2411(3) 0.0955(16) Uani 1 1 d . . . . .
H5 H 0.391267 0.378811 0.206766 0.115 Uiso 1 1 calc R . . . .
C6 C 0.4898(4) 0.2824(3) 0.2204(3) 0.0874(14) Uani 1 1 d . . . . .
H6 H 0.530215 0.296398 0.173076 0.105 Uiso 1 1 calc R . . . .
C7 C 0.5270(3) 0.2137(2) 0.2574(2) 0.0643(10) Uani 1 1 d . . . . .
H7 H 0.589904 0.188589 0.231468 0.077 Uiso 1 1 calc R . . . .
C8 C 0.6326(3) 0.0655(2) 0.3092(2) 0.0552(8) Uani 1 1 d . . . . .
H8AA H 0.607371 0.010283 0.295723 0.066 Uiso 0.5 1 calc R . P A 1
H8AB H 0.645837 0.094511 0.258231 0.066 Uiso 0.5 1 calc R . P A 1
H8BC H 0.612741 0.066783 0.251601 0.066 Uiso 0.5 1 calc R . P B 2
H8BD H 0.632543 0.008337 0.325775 0.066 Uiso 0.5 1 calc R . P B 2
C9 C 0.7399(6) 0.0607(5) 0.3522(5) 0.0510(16) Uani 0.5 1 d . . P C 1
H9 H 0.732767 0.031466 0.404262 0.061 Uiso 0.5 1 calc R . P C 1
C9' C 0.7527(6) 0.0961(5) 0.3173(6) 0.0599(19) Uani 0.5 1 d . . P C 2
H9' H 0.765419 0.140572 0.277910 0.072 Uiso 0.5 1 calc R . P C 2
C10 C 0.8325(3) 0.0224(3) 0.2952(3) 0.0880(15) Uani 1 1 d . . . . .
H10A H 0.807520 -0.031420 0.278744 0.132 Uiso 0.5 1 calc R . P C 1
H10B H 0.905614 0.018429 0.323571 0.132 Uiso 0.5 1 calc R . P C 1
H10C H 0.841853 0.056482 0.247745 0.132 Uiso 0.5 1 calc R . P C 1
H10D H 0.817064 -0.022368 0.331778 0.132 Uiso 0.5 1 calc R . P C 2
H10E H 0.912829 0.038599 0.299941 0.132 Uiso 0.5 1 calc R . P C 2
H10F H 0.816899 0.005411 0.240101 0.132 Uiso 0.5 1 calc R . P C 2
C11 C 0.7840(14) 0.1508(12) 0.3627(11) 0.115(7) Uani 0.5 1 d . . P C 1
H11A H 0.796487 0.174878 0.309862 0.173 Uiso 0.5 1 calc R . P C 1
H11B H 0.856097 0.150675 0.392635 0.173 Uiso 0.5 1 calc R . P C 1
H11C H 0.726681 0.182168 0.391913 0.173 Uiso 0.5 1 calc R . P C 1
C11' C 0.7868(15) 0.1252(11) 0.4008(8) 0.078(4) Uani 0.5 1 d . . P C 2
H11D H 0.736668 0.169592 0.417029 0.117 Uiso 0.5 1 calc R . P C 2
H11E H 0.866365 0.143863 0.399979 0.117 Uiso 0.5 1 calc R . P C 2
H11F H 0.779276 0.080742 0.439031 0.117 Uiso 0.5 1 calc R . P C 2
C12 C 0.2762(3) 0.1596(2) 0.49309(19) 0.0508(8) Uani 1 1 d . . . . .
H12A H 0.278300 0.216704 0.510035 0.061 Uiso 1 1 calc R . . . .
H12B H 0.290153 0.126166 0.541136 0.061 Uiso 1 1 calc R . . . .
C13 C 0.1557(3) 0.1407(2) 0.4611(2) 0.0600(9) Uani 1 1 d . . . . .
H13 H 0.143943 0.172765 0.411124 0.072 Uiso 1 1 calc R . . . .
C14 C 0.0680(4) 0.1692(4) 0.5229(4) 0.1074(19) Uani 1 1 d . . . . .
H14A H 0.079763 0.140181 0.573252 0.161 Uiso 1 1 calc R . . . .
H14B H -0.009448 0.158659 0.502972 0.161 Uiso 1 1 calc R . . . .
H14C H 0.077498 0.227121 0.532013 0.161 Uiso 1 1 calc R . . . .
C15 C 0.1409(3) 0.0533(3) 0.4403(3) 0.0727(11) Uani 1 1 d . . . . .
H15A H 0.197345 0.037961 0.399679 0.109 Uiso 1 1 calc R . . . .
H15B H 0.063622 0.044419 0.419291 0.109 Uiso 1 1 calc R . . . .
H15C H 0.152117 0.020395 0.488347 0.109 Uiso 1 1 calc R . . . .


_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
S1 Al1 2.2229(11) 5_656 ?
S1 Al1 2.2276(12) . ?
Al1 N1 1.870(3) . ?
Al1 N2 1.865(2) . ?
N1 C1 1.334(4) . ?
N1 C8 1.468(4) . ?
N2 C2 1.340(4) . ?
N2 C12 1.470(4) . ?
C1 C2 1.482(4) . ?
C1 C7 1.406(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.385(5) . ?
C4 C5 1.392(7) . ?
C5 C6 1.369(7) . ?
C6 C7 1.369(5) . ?
C8 C9 1.447(8) . ?
C8 C9' 1.499(8) . ?
C9 C10 1.576(7) . ?
C9 C11 1.59(2) . ?
C9' C10 1.583(9) . ?
C9' C11' 1.530(18) . ?
C12 C13 1.539(5) . ?
C13 C14 1.531(5) . ?
C13 C15 1.503(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
Al1 S1 Al1 78.47(4) 5_656 . ?
S1 Al1 S1 101.53(4) 5_656 . ?
N1 Al1 S1 120.79(9) . . ?
N1 Al1 S1 115.19(9) . 5_656 ?
N2 Al1 S1 113.84(8) . . ?
N2 Al1 S1 121.93(9) . 5_656 ?
N2 Al1 N1 84.64(11) . . ?
C1 N1 Al1 114.81(19) . . ?
C1 N1 C8 123.0(3) . . ?
C8 N1 Al1 122.1(2) . . ?
C2 N2 Al1 114.83(19) . . ?
C2 N2 C12 121.3(2) . . ?
C12 N2 Al1 123.54(19) . . ?
N1 C1 C2 112.9(2) . . ?
N1 C1 C7 122.3(3) . . ?
C7 C1 C2 124.8(3) . . ?
N2 C2 C1 112.6(2) . . ?
N2 C2 C3 122.4(3) . . ?
C3 C2 C1 125.1(3) . . ?
C4 C3 C2 131.3(4) . . ?
C3 C4 C5 129.6(4) . . ?
C6 C5 C4 126.7(4) . . ?
C7 C6 C5 129.9(4) . . ?
C6 C7 C1 132.2(4) . . ?
N1 C8 C9' 119.3(4) . . ?
C9 C8 N1 114.6(4) . . ?
C8 C9 C10 108.5(5) . . ?
C8 C9 C11 106.4(9) . . ?
C10 C9 C11 102.9(7) . . ?
C8 C9' C10 105.5(5) . . ?
C8 C9' C11' 115.7(8) . . ?
C11' C9' C10 107.7(10) . . ?
N2 C12 C13 114.9(3) . . ?
C14 C13 C12 108.3(3) . . ?
C15 C13 C12 112.5(3) . . ?
C15 C13 C14 112.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2538185'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-03-16 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_s1                  
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.011 Ang.
RESPONSE: Caused by weak high angle data and lower precision
on cell parameters due to twinning.
;
# end Validation Reply Form
_audit_creation_date             2026-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H47 Al N4'
_chemical_formula_sum            'C30 H47 Al N4'
_chemical_formula_weight         490.69
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   9.7577(10)
_cell_length_b                   12.7902(14)
_cell_length_c                   13.6017(15)
_cell_angle_alpha                97.307(4)
_cell_angle_beta                 109.658(4)
_cell_angle_gamma                106.332(4)
_cell_volume                     1487.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.605727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 53935 reflections, Rint = 0.0779
 (26660 with I > 3sig(I), Rint = 0.0594)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5846
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4354
_reflns_number_total             5846
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.242
_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)+6.5281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2536
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.692(4)
 0.308(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Al(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C9(H9), C13(H13), C24(H24), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C23(H23A,H23B), C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Al1 Al 0.0122(2) 0.73979(17) 0.24520(16) 0.0259(4) Uani 1 1 d . . . . .
H H 0.103(8) 0.679(5) 0.191(5) 0.031 Uiso 1 1 d R . . . .
N1 N -0.2046(5) 0.6873(4) 0.2254(4) 0.0257(11) Uani 1 1 d . . . . .
N2 N -0.0817(6) 0.7956(4) 0.1191(4) 0.0293(12) Uani 1 1 d . . . . .
N3 N 0.1103(6) 0.8844(4) 0.3491(4) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.0875(6) 0.6921(4) 0.3789(4) 0.0251(11) Uani 1 1 d . . . . .
C1 C -0.2931(7) 0.7387(5) 0.1668(5) 0.0276(14) Uani 1 1 d . . . . .
C2 C -0.2209(7) 0.8011(5) 0.1021(5) 0.0302(14) Uani 1 1 d . . . . .
C3 C -0.2927(8) 0.8567(6) 0.0265(6) 0.0382(16) Uani 1 1 d . . . . .
H3 H -0.235743 0.884678 -0.014840 0.046 Uiso 1 1 calc R . . . .
C4 C -0.4310(9) 0.8770(6) 0.0028(7) 0.050(2) Uani 1 1 d . . . . .
H4 H -0.451284 0.918780 -0.050098 0.060 Uiso 1 1 calc R . . . .
C5 C -0.5441(8) 0.8464(6) 0.0436(7) 0.049(2) Uani 1 1 d . . . . .
H5 H -0.628432 0.872753 0.019231 0.059 Uiso 1 1 calc R . . . .
C6 C -0.5457(8) 0.7808(6) 0.1168(7) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.633462 0.767031 0.135516 0.058 Uiso 1 1 calc R . . . .
C7 C -0.4406(7) 0.7321(6) 0.1672(6) 0.0372(16) Uani 1 1 d . . . . .
H7 H -0.472964 0.685435 0.210044 0.045 Uiso 1 1 calc R . . . .
C8 C -0.2729(7) 0.6057(5) 0.2774(5) 0.0312(15) Uani 1 1 d . . . . .
H8A H -0.326497 0.638965 0.315863 0.037 Uiso 1 1 calc R . . . .
H8B H -0.188998 0.589690 0.331368 0.037 Uiso 1 1 calc R . . . .
C9 C -0.3887(8) 0.4953(6) 0.1968(5) 0.0359(16) Uani 1 1 d . . . . .
H9 H -0.476040 0.512214 0.145572 0.043 Uiso 1 1 calc R . . . .
C10 C -0.3142(12) 0.4418(7) 0.1315(8) 0.069(3) Uani 1 1 d . . . . .
H10A H -0.274894 0.494223 0.092565 0.103 Uiso 1 1 calc GR . . . .
H10B H -0.391777 0.372335 0.079962 0.103 Uiso 1 1 calc GR . . . .
H10C H -0.228162 0.424537 0.180352 0.103 Uiso 1 1 calc GR . . . .
C11 C -0.4551(9) 0.4132(7) 0.2540(7) 0.053(2) Uani 1 1 d . . . . .
H11A H -0.371605 0.394224 0.303485 0.079 Uiso 1 1 calc GR . . . .
H11B H -0.532784 0.344823 0.200854 0.079 Uiso 1 1 calc GR . . . .
H11C H -0.503980 0.447568 0.294756 0.079 Uiso 1 1 calc GR . . . .
C12 C -0.0012(8) 0.8325(6) 0.0493(5) 0.0332(15) Uani 1 1 d . . . . .
H12A H 0.108372 0.837849 0.083702 0.040 Uiso 1 1 calc R . . . .
H12B H -0.001801 0.908567 0.042771 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0738(8) 0.7536(6) -0.0644(5) 0.0385(17) Uani 1 1 d . . . . .
H13 H -0.183323 0.750611 -0.099310 0.046 Uiso 1 1 calc R . . . .
C14 C 0.0143(9) 0.8025(8) -0.1300(6) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.013731 0.878881 -0.130682 0.081 Uiso 1 1 calc GR . . . .
H14B H -0.035330 0.755630 -0.203874 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.121554 0.804656 -0.097853 0.081 Uiso 1 1 calc GR . . . .
C15 C -0.0762(14) 0.6345(7) -0.0615(7) 0.074(3) Uani 1 1 d . . . . .
H15A H 0.030381 0.635488 -0.028075 0.112 Uiso 1 1 calc GR . . . .
H15B H -0.125179 0.586871 -0.135056 0.112 Uiso 1 1 calc GR . . . .
H15C H -0.135178 0.604425 -0.019384 0.112 Uiso 1 1 calc GR . . . .
C16 C 0.1371(6) 0.8806(5) 0.4521(5) 0.0249(13) Uani 1 1 d . . . . .
C17 C 0.1254(7) 0.7673(5) 0.4701(5) 0.0254(13) Uani 1 1 d . . . . .
C18 C 0.1539(8) 0.7399(6) 0.5705(5) 0.0350(15) Uani 1 1 d . . . . .
H18 H 0.145308 0.663585 0.567495 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1918(8) 0.8026(6) 0.6725(6) 0.0408(17) Uani 1 1 d . . . . .
H19 H 0.204873 0.762904 0.727443 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2135(8) 0.9150(7) 0.7061(6) 0.0457(19) Uani 1 1 d . . . . .
H20 H 0.236697 0.942754 0.780185 0.055 Uiso 1 1 calc R . . . .
C21 C 0.2046(8) 0.9906(6) 0.6420(6) 0.0400(17) Uani 1 1 d . . . . .
H21 H 0.222079 1.064506 0.678533 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1744(7) 0.9761(6) 0.5334(5) 0.0347(15) Uani 1 1 d . . . . .
H22 H 0.179782 1.042975 0.509103 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1448(7) 0.9945(5) 0.3226(5) 0.0304(14) Uani 1 1 d . . . . .
H23A H 0.099081 1.040834 0.356489 0.036 Uiso 1 1 calc R . . . .
H23B H 0.095479 0.983309 0.243650 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3197(8) 1.0580(6) 0.3608(6) 0.0410(17) Uani 1 1 d . . . . .
H24 H 0.368837 1.065941 0.440104 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3929(10) 0.9938(8) 0.3057(9) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.370186 0.917850 0.317462 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.505511 1.032757 0.335653 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.350627 0.989116 0.228308 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.3455(10) 1.1749(7) 0.3410(8) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.297513 1.168841 0.263617 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.457122 1.216589 0.367546 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.298595 1.214725 0.379060 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.0957(7) 0.5799(5) 0.3799(5) 0.0320(14) Uani 1 1 d . . . . .
H27A H 0.043896 0.532834 0.305112 0.038 Uiso 1 1 calc R . . . .
H27B H 0.037298 0.545621 0.421688 0.038 Uiso 1 1 calc R . . . .
C28 C 0.2623(7) 0.5781(5) 0.4284(5) 0.0318(14) Uani 1 1 d . . . . .
H28 H 0.311066 0.620488 0.505746 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3611(9) 0.6343(7) 0.3705(7) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.315482 0.593373 0.294549 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.466608 0.633303 0.404133 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.364741 0.712189 0.375536 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.2537(10) 0.4565(7) 0.4235(7) 0.0487(18) Uani 1 1 d . . . . .
H30A H 0.187880 0.422621 0.460006 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.358198 0.454572 0.459167 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.209469 0.414259 0.348066 0.073 Uiso 1 1 calc GR . . . .


_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
Al1 H 1.62(6) . ?
Al1 N1 1.942(5) . ?
Al1 N2 1.978(6) . ?
Al1 N3 1.940(5) . ?
Al1 N4 1.963(5) . ?
N1 C1 1.343(8) . ?
N1 C8 1.465(8) . ?
N2 C2 1.323(8) . ?
N2 C12 1.466(8) . ?
N3 C16 1.345(8) . ?
N3 C23 1.474(8) . ?
N4 C17 1.337(8) . ?
N4 C27 1.461(8) . ?
C1 C2 1.480(9) . ?
C1 C7 1.419(9) . ?
C2 C3 1.427(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(10) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(9) . ?
C9 H9 1.0000 . ?
C9 C10 1.532(11) . ?
C9 C11 1.514(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.541(9) . ?
C13 H13 1.0000 . ?
C13 C14 1.510(10) . ?
C13 C15 1.523(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.479(8) . ?
C16 C22 1.409(8) . ?
C17 C18 1.410(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(9) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(9) . ?
C24 H24 1.0000 . ?
C24 C25 1.510(11) . ?
C24 C26 1.519(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.544(9) . ?
C28 H28 1.0000 . ?
C28 C29 1.527(9) . ?
C28 C30 1.525(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 H 129(2) . . ?
N1 Al1 N2 78.8(2) . . ?
N1 Al1 N4 95.5(2) . . ?
N2 Al1 H 96(2) . . ?
N3 Al1 H 124(2) . . ?
N3 Al1 N1 106.81(19) . . ?
N3 Al1 N2 96.5(2) . . ?
N3 Al1 N4 79.8(2) . . ?
N4 Al1 H 92(2) . . ?
N4 Al1 N2 172.1(2) . . ?
C1 N1 Al1 115.9(4) . . ?
C1 N1 C8 118.6(5) . . ?
C8 N1 Al1 125.2(4) . . ?
C2 N2 Al1 116.4(4) . . ?
C2 N2 C12 121.0(6) . . ?
C12 N2 Al1 122.5(4) . . ?
C16 N3 Al1 115.4(4) . . ?
C16 N3 C23 119.1(5) . . ?
C23 N3 Al1 125.3(4) . . ?
C17 N4 Al1 115.9(4) . . ?
C17 N4 C27 121.3(5) . . ?
C27 N4 Al1 122.7(4) . . ?
N1 C1 C2 112.7(5) . . ?
N1 C1 C7 122.9(6) . . ?
C7 C1 C2 124.3(6) . . ?
N2 C2 C1 111.7(6) . . ?
N2 C2 C3 123.1(6) . . ?
C3 C2 C1 125.1(6) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 C2 131.3(7) . . ?
C4 C3 H3 114.4 . . ?
C3 C4 H4 114.8 . . ?
C5 C4 C3 130.3(8) . . ?
C5 C4 H4 114.8 . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 125.9(7) . . ?
C6 C5 H5 117.0 . . ?
C5 C6 H6 114.7 . . ?
C7 C6 C5 130.5(8) . . ?
C7 C6 H6 114.7 . . ?
C1 C7 H7 114.0 . . ?
C6 C7 C1 132.0(7) . . ?
C6 C7 H7 114.0 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.5(5) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9 108.2 . . ?
C10 C9 C8 111.6(6) . . ?
C10 C9 H9 108.2 . . ?
C11 C9 C8 110.7(6) . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C10 109.9(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C13 113.6(5) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13 108.2 . . ?
C14 C13 C12 108.8(6) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 111.2(7) . . ?
C15 C13 C12 112.1(6) . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 113.1(5) . . ?
N3 C16 C22 122.6(6) . . ?
C22 C16 C17 124.3(6) . . ?
N4 C17 C16 111.8(5) . . ?
N4 C17 C18 122.9(6) . . ?
C18 C17 C16 125.3(6) . . ?
C17 C18 H18 113.8 . . ?
C19 C18 C17 132.4(7) . . ?
C19 C18 H18 113.8 . . ?
C18 C19 H19 115.3 . . ?
C18 C19 C20 129.4(7) . . ?
C20 C19 H19 115.3 . . ?
C19 C20 H20 117.0 . . ?
C19 C20 C21 126.1(7) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 H21 114.8 . . ?
C22 C21 C20 130.5(7) . . ?
C22 C21 H21 114.8 . . ?
C16 C22 H22 114.0 . . ?
C21 C22 C16 132.0(7) . . ?
C21 C22 H22 114.0 . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N3 C23 C24 112.7(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C23 111.0(6) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 111.6(7) . . ?
C26 C24 C23 109.3(6) . . ?
C26 C24 H24 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 108.7 . . ?
N4 C27 H27B 108.7 . . ?
N4 C27 C28 114.2(5) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28 108.4 . . ?
C29 C28 C27 111.5(6) . . ?
C29 C28 H28 108.4 . . ?
C30 C28 C27 108.6(6) . . ?
C30 C28 H28 108.4 . . ?
C30 C28 C29 111.6(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Al1 N1 C1 C2 17.2(6) . . . . ?
Al1 N1 C1 C7 -163.4(5) . . . . ?
Al1 N1 C8 C9 -113.6(6) . . . . ?
Al1 N2 C2 C1 -13.5(7) . . . . ?
Al1 N2 C2 C3 169.1(5) . . . . ?
Al1 N2 C12 C13 110.9(6) . . . . ?
Al1 N3 C16 C17 15.4(6) . . . . ?
Al1 N3 C16 C22 -165.4(5) . . . . ?
Al1 N3 C23 C24 -112.4(6) . . . . ?
Al1 N4 C17 C16 -13.4(6) . . . . ?
Al1 N4 C17 C18 168.0(5) . . . . ?
Al1 N4 C27 C28 113.3(5) . . . . ?
N1 C1 C2 N2 -2.2(7) . . . . ?
N1 C1 C2 C3 175.1(6) . . . . ?
N1 C1 C7 C6 177.4(7) . . . . ?
N1 C8 C9 C10 56.7(8) . . . . ?
N1 C8 C9 C11 179.4(6) . . . . ?
N2 C2 C3 C4 -175.4(7) . . . . ?
N2 C12 C13 C14 177.6(6) . . . . ?
N2 C12 C13 C15 -59.0(9) . . . . ?
N3 C16 C17 N4 -1.2(7) . . . . ?
N3 C16 C17 C18 177.3(6) . . . . ?
N3 C16 C22 C21 179.4(7) . . . . ?
N3 C23 C24 C25 62.4(8) . . . . ?
N3 C23 C24 C26 -174.1(7) . . . . ?
N4 C17 C18 C19 -179.0(7) . . . . ?
N4 C27 C28 C29 -56.1(8) . . . . ?
N4 C27 C28 C30 -179.5(6) . . . . ?
C1 N1 C8 C9 72.9(7) . . . . ?
C1 C2 C3 C4 7.5(12) . . . . ?
C2 N2 C12 C13 -71.0(8) . . . . ?
C2 C1 C7 C6 -3.3(11) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C3 C4 C5 C6 -3.6(14) . . . . ?
C4 C5 C6 C7 0.9(14) . . . . ?
C5 C6 C7 C1 4.9(14) . . . . ?
C7 C1 C2 N2 178.5(6) . . . . ?
C7 C1 C2 C3 -4.2(10) . . . . ?
C8 N1 C1 C2 -168.7(5) . . . . ?
C8 N1 C1 C7 10.7(9) . . . . ?
C12 N2 C2 C1 168.3(5) . . . . ?
C12 N2 C2 C3 -9.1(9) . . . . ?
C16 N3 C23 C24 72.7(7) . . . . ?
C16 C17 C18 C19 2.6(11) . . . . ?
C17 N4 C27 C28 -69.6(7) . . . . ?
C17 C16 C22 C21 -1.5(11) . . . . ?
C17 C18 C19 C20 0.0(13) . . . . ?
C18 C19 C20 C21 -1.6(13) . . . . ?
C19 C20 C21 C22 -0.4(13) . . . . ?
C20 C21 C22 C16 2.9(13) . . . . ?
C22 C16 C17 N4 179.6(6) . . . . ?
C22 C16 C17 C18 -1.8(9) . . . . ?
C23 N3 C16 C17 -169.2(5) . . . . ?
C23 N3 C16 C22 10.0(8) . . . . ?
C27 N4 C17 C16 169.3(5) . . . . ?
C27 N4 C17 C18 -9.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.692(4)
2 0.308(4)

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2532230'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_3                   
;
PROBLEM: Hirshfeld Test Diff for    C5       --C6       .        7.1 s.u.  
RESPONSE: Unusual thermal motion consistent with ring strain at this
position.
;
_vrf_PLAT410_3                   
;
PROBLEM: Short Intra H...H Contact  H16      ..H21A     .       1.89 Ang.  
RESPONSE: Bond distances and angles fully support this assignment. This
is likely the least repulsive configuration for the sterically demanding
ligands.
;
_vrf_PLAT601_3                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=         50 Ang**3
RESPONSE: These are consequences of the rigidity and unusual shape of the
molecule, and no realistic species can fit in these voids.
;

# end Validation Reply Form
_audit_creation_date             2025-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H47 Al N4'
_chemical_formula_sum            'C30 H47 Al N4'
_chemical_formula_weight         490.69
_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'
Al Al 0.0645 0.0514 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6065(5)
_cell_length_b                   19.8478(10)
_cell_length_c                   14.3414(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.965(2)
_cell_angle_gamma                90
_cell_volume                     3002.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1695 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.9588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            102444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5111
_reflns_number_total             7421
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.099
_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)+(0.0465P)²+1.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_atom_sites_solution_hydrogens   calc
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Al1 Al 0.30587(5) 0.29614(3) 0.34426(3) 0.02682(14) Uani 1 1 d . . . . .
N1 N 0.35055(13) 0.27730(7) 0.46859(9) 0.0266(3) Uani 1 1 d . . . . .
N2 N 0.26905(14) 0.38277(7) 0.37210(10) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.41446(14) 0.27499(8) 0.25443(10) 0.0295(3) Uani 1 1 d . . . . .
N4 N 0.18658(13) 0.24398(8) 0.27033(10) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.31485(16) 0.33148(9) 0.52282(12) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.30211(16) 0.39542(9) 0.46786(12) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.33161(18) 0.45698(10) 0.50536(13) 0.0352(4) Uani 1 1 d . . . . .
H3 H 0.3287(19) 0.4949(11) 0.4614(15) 0.042 Uiso 1 1 d R . . . .
C4 C 0.3770(2) 0.47064(11) 0.60383(15) 0.0427(5) Uani 1 1 d . . . . .
H4 H 0.422(2) 0.5116(12) 0.6136(15) 0.051 Uiso 1 1 d R . . . .
C5 C 0.3177(3) 0.44290(11) 0.67429(15) 0.0560(6) Uani 1 1 d . . . . .
H5 H 0.355(2) 0.4558(13) 0.7359(19) 0.067 Uiso 1 1 d R . . . .
C6 C 0.2424(2) 0.38500(12) 0.66697(15) 0.0441(5) Uani 1 1 d . . . . .
H6A H 0.159(2) 0.4063(12) 0.6272(16) 0.053 Uiso 1 1 d R . . . .
H6B H 0.202(2) 0.3702(12) 0.7258(16) 0.053 Uiso 1 1 d R . . . .
C7 C 0.28652(17) 0.32713(10) 0.61285(12) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.2932(19) 0.2833(11) 0.6451(14) 0.037 Uiso 1 1 d R . . . .
C8 C 0.24025(18) 0.44000(10) 0.30949(13) 0.0331(4) Uani 1 1 d . . . . .
H8A H 0.2306(19) 0.4214(10) 0.2426(15) 0.040 Uiso 1 1 d R . . . .
H8B H 0.315(2) 0.4727(11) 0.3136(14) 0.040 Uiso 1 1 d R . . . .
C9 C 0.11858(18) 0.47858(10) 0.32284(13) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.1271(19) 0.4991(11) 0.3873(15) 0.042 Uiso 1 1 d R . . . .
C10 C 0.1018(2) 0.53522(12) 0.25122(17) 0.0490(5) Uani 1 1 d . . . . .
H10A H 0.179(3) 0.5663(14) 0.2583(19) 0.073 Uiso 1 1 d R . . . .
H10B H 0.022(3) 0.5638(14) 0.2575(18) 0.073 Uiso 1 1 d R . . . .
H10C H 0.095(2) 0.5145(14) 0.186(2) 0.073 Uiso 1 1 d R . . . .
C11 C 0.37272(18) 0.21285(9) 0.51626(13) 0.0304(4) Uani 1 1 d . . . . .
H11A H 0.289(2) 0.1926(10) 0.5331(13) 0.036 Uiso 1 1 d R . . . .
H11B H 0.4236(19) 0.2194(10) 0.5797(14) 0.036 Uiso 1 1 d R . . . .
C12 C 0.44362(19) 0.16254(9) 0.46037(13) 0.0348(4) Uani 1 1 d . . . . .
H12 H 0.401(2) 0.1605(10) 0.3948(15) 0.042 Uiso 1 1 d R . . . .
C13 C 0.5810(2) 0.18349(14) 0.45643(19) 0.0518(6) Uani 1 1 d . . . . .
H13A H 0.588(3) 0.2315(16) 0.4349(19) 0.078 Uiso 1 1 d R . . . .
H13B H 0.623(3) 0.1515(15) 0.412(2) 0.078 Uiso 1 1 d R . . . .
H13C H 0.627(3) 0.1807(14) 0.521(2) 0.078 Uiso 1 1 d R . . . .
C14 C 0.36681(16) 0.23046(9) 0.18882(11) 0.0275(4) Uani 1 1 d . . . . .
C15 C 0.23115(16) 0.21496(8) 0.19549(12) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.15530(19) 0.17606(10) 0.12931(14) 0.0369(4) Uani 1 1 d . . . . .
H16 H 0.069(2) 0.1758(11) 0.1382(15) 0.044 Uiso 1 1 d R . . . .
C17 C 0.1835(2) 0.14050(10) 0.05122(15) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.110(2) 0.1202(12) 0.0184(16) 0.051 Uiso 1 1 d R . . . .
C18 C 0.2979(2) 0.12983(11) 0.01563(14) 0.0441(5) Uani 1 1 d . . . . .
H18 H 0.298(2) 0.1019(12) -0.0387(16) 0.053 Uiso 1 1 d R . . . .
C19 C 0.4136(2) 0.15641(10) 0.05115(14) 0.0409(5) Uani 1 1 d . . . . .
H19 H 0.488(2) 0.1439(11) 0.0203(16) 0.049 Uiso 1 1 d R . . . .
C20 C 0.44206(19) 0.20087(9) 0.12511(13) 0.0336(4) Uani 1 1 d . . . . .
H20 H 0.530(2) 0.2135(10) 0.1351(14) 0.040 Uiso 1 1 d R . . . .
C21 C 0.05518(18) 0.23576(11) 0.29327(15) 0.0389(4) Uani 1 1 d . . . . .
H21A H 0.002(2) 0.2171(11) 0.2412(16) 0.047 Uiso 1 1 d R . . . .
H21B H 0.018(2) 0.2828(12) 0.3038(15) 0.047 Uiso 1 1 d R . . . .
C22 C 0.04428(19) 0.19573(13) 0.38192(15) 0.0456(5) Uani 1 1 d . . . . .
H22 H 0.096(2) 0.2211(12) 0.4355(16) 0.055 Uiso 1 1 d R . . . .
C23 C 0.0936(3) 0.12500(15) 0.3751(3) 0.0683(8) Uani 1 1 d . . . . .
H23A H 0.040(3) 0.1010(17) 0.322(2) 0.102 Uiso 1 1 d R . . . .
H23B H 0.086(3) 0.0999(18) 0.432(2) 0.102 Uiso 1 1 d R . . . .
H23C H 0.187(3) 0.1240(17) 0.360(2) 0.102 Uiso 1 1 d R . . . .
C24 C 0.0040(2) 0.43265(13) 0.31497(19) 0.0504(6) Uani 1 1 d . . . . .
H24A H -0.007(3) 0.4097(14) 0.254(2) 0.076 Uiso 1 1 d R . . . .
H24B H -0.074(3) 0.4595(14) 0.3248(19) 0.076 Uiso 1 1 d R . . . .
H24C H 0.014(3) 0.3945(15) 0.3626(19) 0.076 Uiso 1 1 d R . . . .
C25 C 0.4367(3) 0.09244(11) 0.50296(17) 0.0503(6) Uani 1 1 d . . . . .
H25A H 0.475(3) 0.0936(14) 0.573(2) 0.076 Uiso 1 1 d R . . . .
H25B H 0.492(3) 0.0594(14) 0.4711(19) 0.076 Uiso 1 1 d R . . . .
H25C H 0.346(3) 0.0740(14) 0.4987(19) 0.076 Uiso 1 1 d R . . . .
C26 C 0.54623(18) 0.29891(12) 0.25872(13) 0.0374(4) Uani 1 1 d . . . . .
H26A H 0.606(2) 0.2594(11) 0.2617(14) 0.045 Uiso 1 1 d R . . . .
H26B H 0.564(2) 0.3233(11) 0.3183(16) 0.045 Uiso 1 1 d R . . . .
C27 C 0.57845(19) 0.34640(11) 0.18050(15) 0.0421(5) Uani 1 1 d . . . . .
H27 H 0.577(2) 0.3190(11) 0.1209(16) 0.050 Uiso 1 1 d R . . . .
C28 C 0.4840(3) 0.40337(13) 0.1633(2) 0.0567(6) Uani 1 1 d . . . . .
H28A H 0.397(3) 0.3864(16) 0.138(2) 0.085 Uiso 1 1 d R . . . .
H28B H 0.509(3) 0.4337(15) 0.112(2) 0.085 Uiso 1 1 d R . . . .
H28C H 0.483(3) 0.4311(15) 0.224(2) 0.085 Uiso 1 1 d R . . . .
C29 C -0.0942(2) 0.19521(18) 0.40260(19) 0.0623(7) Uani 1 1 d . . . . .
H29A H -0.129(3) 0.2450(17) 0.401(2) 0.093 Uiso 1 1 d R . . . .
H29B H -0.105(3) 0.1725(16) 0.464(2) 0.093 Uiso 1 1 d R . . . .
H29C H -0.144(3) 0.1698(16) 0.352(2) 0.093 Uiso 1 1 d R . . . .
C30 C 0.7124(2) 0.37322(15) 0.2075(2) 0.0585(7) Uani 1 1 d . . . . .
H30A H 0.713(3) 0.4007(16) 0.268(2) 0.088 Uiso 1 1 d R . . . .
H30B H 0.737(3) 0.4038(16) 0.157(2) 0.088 Uiso 1 1 d R . . . .
H30C H 0.779(3) 0.3332(16) 0.217(2) 0.088 Uiso 1 1 d R . . . .


_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
Al1 N1 1.8353(14) . ?
Al1 N2 1.8169(16) . ?
Al1 N3 1.8630(15) . ?
Al1 N4 1.8756(15) . ?
N1 C1 1.402(2) . ?
N1 C11 1.458(2) . ?
N2 C2 1.404(2) . ?
N2 C8 1.460(2) . ?
N3 C14 1.350(2) . ?
N3 C26 1.471(2) . ?
N4 C15 1.346(2) . ?
N4 C21 1.474(2) . ?
C1 C2 1.493(2) . ?
C1 C7 1.358(2) . ?
C2 C3 1.358(3) . ?
C3 H3 0.98(2) . ?
C3 C4 1.469(3) . ?
C4 H4 0.95(2) . ?
C4 C5 1.361(3) . ?
C5 H5 0.97(3) . ?
C5 C6 1.397(3) . ?
C6 H6A 1.09(2) . ?
C6 H6B 1.03(2) . ?
C6 C7 1.489(3) . ?
C7 H7 0.98(2) . ?
C8 H8A 1.02(2) . ?
C8 H8B 1.02(2) . ?
C8 C9 1.530(3) . ?
C9 H9 1.01(2) . ?
C9 C10 1.521(3) . ?
C9 C24 1.514(3) . ?
C10 H10A 1.02(3) . ?
C10 H10B 1.03(3) . ?
C10 H10C 1.02(3) . ?
C11 H11A 1.02(2) . ?
C11 H11B 1.02(2) . ?
C11 C12 1.527(2) . ?
C12 H12 1.00(2) . ?
C12 C13 1.521(3) . ?
C12 C25 1.524(3) . ?
C13 H13A 1.01(3) . ?
C13 H13B 1.03(3) . ?
C13 H13C 1.01(3) . ?
C14 C15 1.484(2) . ?
C14 C20 1.403(2) . ?
C15 C16 1.409(3) . ?
C16 H16 0.94(2) . ?
C16 C17 1.383(3) . ?
C17 H17 0.95(2) . ?
C17 C18 1.381(3) . ?
C18 H18 0.96(2) . ?
C18 C19 1.383(3) . ?
C19 H19 0.98(2) . ?
C19 C20 1.389(3) . ?
C20 H20 0.97(2) . ?
C21 H21A 0.96(2) . ?
C21 H21B 1.03(2) . ?
C21 C22 1.514(3) . ?
C22 H22 1.03(2) . ?
C22 C23 1.505(4) . ?
C22 C29 1.528(3) . ?
C23 H23A 1.02(3) . ?
C23 H23B 0.97(4) . ?
C23 H23C 1.04(4) . ?
C24 H24A 0.99(3) . ?
C24 H24B 1.00(3) . ?
C24 H24C 1.02(3) . ?
C25 H25A 1.04(3) . ?
C25 H25B 1.02(3) . ?
C25 H25C 1.03(3) . ?
C26 H26A 1.01(2) . ?
C26 H26B 0.98(2) . ?
C26 C27 1.531(3) . ?
C27 H27 1.01(2) . ?
C27 C28 1.514(3) . ?
C27 C30 1.529(3) . ?
C28 H28A 1.02(3) . ?
C28 H28B 1.01(3) . ?
C28 H28C 1.03(3) . ?
C29 H29A 1.06(3) . ?
C29 H29B 1.01(3) . ?
C29 H29C 0.99(3) . ?
C30 H30A 1.03(3) . ?
C30 H30B 1.00(3) . ?
C30 H30C 1.06(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N3 120.67(7) . . ?
N1 Al1 N4 121.85(7) . . ?
N2 Al1 N1 91.09(6) . . ?
N2 Al1 N3 121.85(7) . . ?
N2 Al1 N4 119.92(7) . . ?
N3 Al1 N4 85.06(6) . . ?
C1 N1 Al1 108.98(11) . . ?
C1 N1 C11 116.91(14) . . ?
C11 N1 Al1 130.33(11) . . ?
C2 N2 Al1 110.28(11) . . ?
C2 N2 C8 118.51(15) . . ?
C8 N2 Al1 129.57(12) . . ?
C14 N3 Al1 114.57(12) . . ?
C14 N3 C26 121.71(15) . . ?
C26 N3 Al1 123.45(12) . . ?
C15 N4 Al1 114.50(12) . . ?
C15 N4 C21 123.30(15) . . ?
C21 N4 Al1 122.20(12) . . ?
N1 C1 C2 111.96(14) . . ?
C7 C1 N1 125.28(16) . . ?
C7 C1 C2 122.63(16) . . ?
N2 C2 C1 111.36(15) . . ?
C3 C2 N2 124.88(16) . . ?
C3 C2 C1 123.45(16) . . ?
C2 C3 H3 116.5(12) . . ?
C2 C3 C4 125.85(18) . . ?
C4 C3 H3 117.5(12) . . ?
C3 C4 H4 114.3(14) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 120.1(14) . . ?
C4 C5 H5 113.2(16) . . ?
C4 C5 C6 125.6(2) . . ?
C6 C5 H5 117.7(16) . . ?
C5 C6 H6A 98.4(12) . . ?
C5 C6 H6B 117.1(13) . . ?
C5 C6 C7 117.77(19) . . ?
H6A C6 H6B 99.2(17) . . ?
C7 C6 H6A 108.0(12) . . ?
C7 C6 H6B 112.8(13) . . ?
C1 C7 C6 123.99(18) . . ?
C1 C7 H7 119.3(12) . . ?
C6 C7 H7 116.7(12) . . ?
N2 C8 H8A 106.9(11) . . ?
N2 C8 H8B 110.3(12) . . ?
N2 C8 C9 115.95(15) . . ?
H8A C8 H8B 106.5(16) . . ?
C9 C8 H8A 107.1(11) . . ?
C9 C8 H8B 109.6(12) . . ?
C8 C9 H9 108.7(12) . . ?
C10 C9 C8 109.04(17) . . ?
C10 C9 H9 108.3(12) . . ?
C24 C9 C8 111.74(17) . . ?
C24 C9 H9 107.9(12) . . ?
C24 C9 C10 111.00(18) . . ?
C9 C10 H10A 110.1(15) . . ?
C9 C10 H10B 112.9(15) . . ?
C9 C10 H10C 108.4(15) . . ?
H10A C10 H10B 108(2) . . ?
H10A C10 H10C 108(2) . . ?
H10B C10 H10C 109(2) . . ?
N1 C11 H11A 110.8(11) . . ?
N1 C11 H11B 110.6(11) . . ?
N1 C11 C12 113.08(15) . . ?
H11A C11 H11B 103.3(15) . . ?
C12 C11 H11A 110.6(11) . . ?
C12 C11 H11B 108.0(11) . . ?
C11 C12 H12 108.5(12) . . ?
C13 C12 C11 111.50(17) . . ?
C13 C12 H12 108.7(12) . . ?
C13 C12 C25 110.52(19) . . ?
C25 C12 C11 109.86(17) . . ?
C25 C12 H12 107.6(12) . . ?
C12 C13 H13A 112.0(16) . . ?
C12 C13 H13B 109.2(16) . . ?
C12 C13 H13C 108.8(16) . . ?
H13A C13 H13B 110(2) . . ?
H13A C13 H13C 107(2) . . ?
H13B C13 H13C 110(2) . . ?
N3 C14 C15 112.70(15) . . ?
N3 C14 C20 122.06(16) . . ?
C20 C14 C15 125.18(16) . . ?
N4 C15 C14 112.70(15) . . ?
N4 C15 C16 123.25(17) . . ?
C16 C15 C14 124.03(16) . . ?
C15 C16 H16 114.1(13) . . ?
C17 C16 C15 132.0(2) . . ?
C17 C16 H16 113.8(13) . . ?
C16 C17 H17 112.5(14) . . ?
C18 C17 C16 130.5(2) . . ?
C18 C17 H17 117.0(14) . . ?
C17 C18 H18 117.9(14) . . ?
C17 C18 C19 125.83(19) . . ?
C19 C18 H18 116.3(14) . . ?
C18 C19 H19 117.7(13) . . ?
C18 C19 C20 129.6(2) . . ?
C20 C19 H19 112.6(13) . . ?
C14 C20 H20 113.8(12) . . ?
C19 C20 C14 132.09(19) . . ?
C19 C20 H20 114.1(12) . . ?
N4 C21 H21A 111.0(13) . . ?
N4 C21 H21B 108.6(12) . . ?
N4 C21 C22 113.71(16) . . ?
H21A C21 H21B 105.1(18) . . ?
C22 C21 H21A 111.2(13) . . ?
C22 C21 H21B 106.7(12) . . ?
C21 C22 H22 106.9(13) . . ?
C21 C22 C29 109.0(2) . . ?
C23 C22 C21 112.2(2) . . ?
C23 C22 H22 110.2(13) . . ?
C23 C22 C29 110.7(2) . . ?
C29 C22 H22 107.7(13) . . ?
C22 C23 H23A 108.1(19) . . ?
C22 C23 H23B 112(2) . . ?
C22 C23 H23C 112.2(19) . . ?
H23A C23 H23B 108(3) . . ?
H23A C23 H23C 108(3) . . ?
H23B C23 H23C 109(3) . . ?
C9 C24 H24A 111.4(16) . . ?
C9 C24 H24B 109.5(16) . . ?
C9 C24 H24C 111.6(16) . . ?
H24A C24 H24B 110(2) . . ?
H24A C24 H24C 104(2) . . ?
H24B C24 H24C 109(2) . . ?
C12 C25 H25A 109.5(15) . . ?
C12 C25 H25B 110.8(16) . . ?
C12 C25 H25C 112.7(16) . . ?
H25A C25 H25B 105(2) . . ?
H25A C25 H25C 110(2) . . ?
H25B C25 H25C 109(2) . . ?
N3 C26 H26A 110.0(12) . . ?
N3 C26 H26B 107.0(13) . . ?
N3 C26 C27 116.84(17) . . ?
H26A C26 H26B 106.3(17) . . ?
C27 C26 H26A 108.9(12) . . ?
C27 C26 H26B 107.2(13) . . ?
C26 C27 H27 107.7(13) . . ?
C28 C27 C26 112.64(17) . . ?
C28 C27 H27 108.3(13) . . ?
C28 C27 C30 111.3(2) . . ?
C30 C27 C26 107.5(2) . . ?
C30 C27 H27 109.3(13) . . ?
C27 C28 H28A 111.9(17) . . ?
C27 C28 H28B 110.0(17) . . ?
C27 C28 H28C 109.1(17) . . ?
H28A C28 H28B 104(2) . . ?
H28A C28 H28C 113(2) . . ?
H28B C28 H28C 109(2) . . ?
C22 C29 H29A 109.5(17) . . ?
C22 C29 H29B 111.9(18) . . ?
C22 C29 H29C 107.8(18) . . ?
H29A C29 H29B 112(2) . . ?
H29A C29 H29C 107(2) . . ?
H29B C29 H29C 108(2) . . ?
C27 C30 H30A 108.9(17) . . ?
C27 C30 H30B 109.6(18) . . ?
C27 C30 H30C 111.2(17) . . ?
H30A C30 H30B 108(2) . . ?
H30A C30 H30C 110(2) . . ?
H30B C30 H30C 109(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
Al1 N1 C1 C2 -22.87(17) . . . . ?
Al1 N1 C1 C7 153.07(15) . . . . ?
Al1 N1 C11 C12 39.8(2) . . . . ?
Al1 N2 C2 C1 -19.29(17) . . . . ?
Al1 N2 C2 C3 154.43(16) . . . . ?
Al1 N2 C8 C9 127.91(16) . . . . ?
Al1 N3 C14 C15 7.64(18) . . . . ?
Al1 N3 C14 C20 -169.72(14) . . . . ?
Al1 N3 C26 C27 -115.48(16) . . . . ?
Al1 N4 C15 C14 0.58(18) . . . . ?
Al1 N4 C15 C16 -177.40(14) . . . . ?
Al1 N4 C21 C22 -67.7(2) . . . . ?
N1 Al1 N2 C2 5.60(12) . . . . ?
N1 Al1 N2 C8 170.47(16) . . . . ?
N1 Al1 N3 C14 118.37(13) . . . . ?
N1 Al1 N3 C26 -55.71(17) . . . . ?
N1 Al1 N4 C15 -120.47(12) . . . . ?
N1 Al1 N4 C21 59.40(16) . . . . ?
N1 C1 C2 N2 28.2(2) . . . . ?
N1 C1 C2 C3 -145.66(18) . . . . ?
N1 C1 C7 C6 -176.69(17) . . . . ?
N1 C11 C12 C13 70.0(2) . . . . ?
N1 C11 C12 C25 -167.10(17) . . . . ?
N2 Al1 N1 C1 10.18(12) . . . . ?
N2 Al1 N1 C11 167.06(15) . . . . ?
N2 Al1 N3 C14 -128.40(12) . . . . ?
N2 Al1 N3 C26 57.53(17) . . . . ?
N2 Al1 N4 C15 126.99(12) . . . . ?
N2 Al1 N4 C21 -53.14(16) . . . . ?
N2 C2 C3 C4 -174.39(18) . . . . ?
N2 C8 C9 C10 -178.86(17) . . . . ?
N2 C8 C9 C24 -55.8(2) . . . . ?
N3 Al1 N1 C1 138.85(11) . . . . ?
N3 Al1 N1 C11 -64.26(17) . . . . ?
N3 Al1 N2 C2 -122.17(12) . . . . ?
N3 Al1 N2 C8 42.71(18) . . . . ?
N3 Al1 N4 C15 2.84(13) . . . . ?
N3 Al1 N4 C21 -177.30(15) . . . . ?
N3 C14 C15 N4 -5.3(2) . . . . ?
N3 C14 C15 C16 172.65(17) . . . . ?
N3 C14 C20 C19 -177.6(2) . . . . ?
N3 C26 C27 C28 48.2(3) . . . . ?
N3 C26 C27 C30 171.13(18) . . . . ?
N4 Al1 N1 C1 -116.63(12) . . . . ?
N4 Al1 N1 C11 40.25(18) . . . . ?
N4 Al1 N2 C2 133.91(11) . . . . ?
N4 Al1 N2 C8 -61.22(17) . . . . ?
N4 Al1 N3 C14 -6.00(13) . . . . ?
N4 Al1 N3 C26 179.92(16) . . . . ?
N4 C15 C16 C17 -177.1(2) . . . . ?
N4 C21 C22 C23 -61.4(3) . . . . ?
N4 C21 C22 C29 175.64(19) . . . . ?
C1 N1 C11 C12 -164.81(15) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 N2 C8 C9 -68.3(2) . . . . ?
C2 C1 C7 C6 -1.2(3) . . . . ?
C2 C3 C4 C5 -47.3(3) . . . . ?
C3 C4 C5 C6 22.4(4) . . . . ?
C4 C5 C6 C7 41.3(4) . . . . ?
C5 C6 C7 C1 -54.8(3) . . . . ?
C7 C1 C2 N2 -147.89(17) . . . . ?
C7 C1 C2 C3 38.3(3) . . . . ?
C8 N2 C2 C1 173.94(15) . . . . ?
C8 N2 C2 C3 -12.3(3) . . . . ?
C11 N1 C1 C2 176.74(14) . . . . ?
C11 N1 C1 C7 -7.3(3) . . . . ?
C14 N3 C26 C27 70.9(2) . . . . ?
C14 C15 C16 C17 5.2(3) . . . . ?
C15 N4 C21 C22 112.1(2) . . . . ?
C15 C14 C20 C19 5.4(3) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C17 C18 C19 C20 -3.3(4) . . . . ?
C18 C19 C20 C14 3.0(4) . . . . ?
C20 C14 C15 N4 171.95(17) . . . . ?
C20 C14 C15 C16 -10.1(3) . . . . ?
C21 N4 C15 C14 -179.29(16) . . . . ?
C21 N4 C15 C16 2.7(3) . . . . ?
C26 N3 C14 C15 -178.17(16) . . . . ?
C26 N3 C14 C20 4.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2532231'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H23 Al Cl2 N2'
_chemical_formula_sum            'C15 H23 Al Cl2 N2'
_chemical_formula_weight         329.23
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1830(7)
_cell_length_b                   8.9346(4)
_cell_length_c                   15.4846(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.115(2)
_cell_angle_gamma                90
_cell_volume                     1733.45(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.230
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7090
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42793
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.777
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3644
_reflns_number_total             4283
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.061
_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)+(0.0347P)²+0.8823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12'-C13' \\sim C13-C12
 with sigma of 0.02
 C15-C12 \\sim C15'-C12'
 with sigma of 0.02
 C12-C11 \\sim C12'-C11
 with sigma of 0.02
3. Others
 Sof(H11C)=Sof(H11D)=Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C12'(H12')
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D)
4.c Idealised Me refined with riding coordinates:
 C13'(H13D,H13E,H13F), C15'(H15D,H15E,H15F)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   calc
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.43678(3) 0.20610(4) 0.64393(3) 0.03804(11) Uani 1 1 d . . . . .
Cl2 Cl 0.49795(3) 0.41660(5) 0.83931(2) 0.03517(11) Uani 1 1 d . . . . .
Al1 Al 0.42995(3) 0.42483(5) 0.69551(3) 0.02355(11) Uani 1 1 d . . . . .
N1 N 0.47902(9) 0.56517(13) 0.63011(8) 0.0237(2) Uani 1 1 d . . . . .
N2 N 0.30222(9) 0.52779(14) 0.66136(8) 0.0240(2) Uani 1 1 d . . . . .
C1 C 0.40538(10) 0.66925(15) 0.59018(9) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.30393(10) 0.65066(15) 0.61121(9) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.21765(12) 0.75108(17) 0.58491(10) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.1623(15) 0.727(2) 0.6051(12) 0.035 Uiso 1 1 d R . . . .
C4 C 0.20023(13) 0.87934(18) 0.53233(12) 0.0343(3) Uani 1 1 d . . . . .
H4 H 0.1344(16) 0.928(2) 0.5260(13) 0.041 Uiso 1 1 d R . . . .
C5 C 0.26338(14) 0.94540(19) 0.48664(12) 0.0382(4) Uani 1 1 d . . . . .
H5 H 0.2336(16) 1.028(2) 0.4505(14) 0.046 Uiso 1 1 d R . . . .
C6 C 0.36270(13) 0.89711(19) 0.48655(12) 0.0360(4) Uani 1 1 d . . . . .
H6 H 0.3952(16) 0.952(2) 0.4511(13) 0.043 Uiso 1 1 d R . . . .
C7 C 0.42423(12) 0.77900(17) 0.53206(10) 0.0295(3) Uani 1 1 d . . . . .
H7 H 0.4900(15) 0.770(2) 0.5224(12) 0.035 Uiso 1 1 d R . . . .
C8 C 0.20927(11) 0.49240(18) 0.69112(10) 0.0279(3) Uani 1 1 d . . . . .
H8A H 0.1872(14) 0.580(2) 0.7162(12) 0.033 Uiso 1 1 d R . . . .
H8B H 0.2322(14) 0.417(2) 0.7409(13) 0.033 Uiso 1 1 d R . . . .
C9 C 0.11380(12) 0.42523(18) 0.61780(11) 0.0315(3) Uani 1 1 d . . . . .
H9 H 0.0935(15) 0.491(2) 0.5667(13) 0.038 Uiso 1 1 d R . . . .
C10 C 0.02019(16) 0.4129(3) 0.65487(18) 0.0601(6) Uani 1 1 d . . . . .
H10A H -0.043(2) 0.369(3) 0.608(2) 0.090 Uiso 1 1 d R . . . .
H10B H 0.001(2) 0.503(4) 0.6756(19) 0.090 Uiso 1 1 d R . . . .
H10C H 0.044(2) 0.347(3) 0.713(2) 0.090 Uiso 1 1 d R . . . .
C11 C 0.58241(11) 0.55649(17) 0.61304(10) 0.0278(3) Uani 1 1 d D . . . .
H11A H 0.569634 0.567727 0.546902 0.033 Uiso 0.792(5) 1 calc R . P A 1
H11B H 0.612199 0.455169 0.630331 0.033 Uiso 0.792(5) 1 calc R . P A 1
H11C H 0.581808 0.625116 0.562689 0.033 Uiso 0.208(5) 1 calc R . P A 2
H11D H 0.593021 0.453497 0.593898 0.033 Uiso 0.208(5) 1 calc R . P A 2
C12 C 0.66669(16) 0.6711(3) 0.66234(17) 0.0355(6) Uani 0.792(5) 1 d D . P A 1
H12 H 0.637744 0.774116 0.645085 0.043 Uiso 0.792(5) 1 calc R . P A 1
C12' C 0.6773(5) 0.5986(11) 0.6988(6) 0.033(2) Uani 0.208(5) 1 d D . P A 2
H12' H 0.673815 0.534983 0.750884 0.040 Uiso 0.208(5) 1 calc R . P A 2
C13 C 0.6956(2) 0.6536(4) 0.76447(18) 0.0565(8) Uani 0.792(5) 1 d D . P A 1
H13A H 0.632166 0.671148 0.783311 0.085 Uiso 0.792(5) 1 calc GR . P A 1
H13B H 0.751023 0.726382 0.794378 0.085 Uiso 0.792(5) 1 calc GR . P A 1
H13C H 0.722274 0.552076 0.781773 0.085 Uiso 0.792(5) 1 calc GR . P A 1
C13' C 0.6686(8) 0.7596(12) 0.7223(9) 0.057(3) Uani 0.208(5) 1 d D . P A 2
H13D H 0.672679 0.823005 0.671854 0.085 Uiso 0.208(5) 1 calc R . P A 2
H13E H 0.727255 0.784943 0.777124 0.085 Uiso 0.208(5) 1 calc R . P A 2
H13F H 0.600283 0.776361 0.733469 0.085 Uiso 0.208(5) 1 calc R . P A 2
C14 C 0.13961(17) 0.2727(3) 0.58693(17) 0.0520(5) Uani 1 1 d . . . . .
H14A H 0.079(2) 0.238(3) 0.5367(19) 0.078 Uiso 1 1 d R . . . .
H14B H 0.159(2) 0.199(3) 0.6407(19) 0.078 Uiso 1 1 d R . . . .
H14C H 0.201(2) 0.274(3) 0.5654(18) 0.078 Uiso 1 1 d R . . . .
C15 C 0.7633(2) 0.6483(4) 0.6301(2) 0.0594(8) Uani 0.792(5) 1 d D . P A 1
H15A H 0.788323 0.544760 0.641910 0.089 Uiso 0.792(5) 1 calc GR . P A 1
H15B H 0.820407 0.716775 0.662896 0.089 Uiso 0.792(5) 1 calc GR . P A 1
H15C H 0.743592 0.668661 0.564799 0.089 Uiso 0.792(5) 1 calc GR . P A 1
C15' C 0.7835(6) 0.5680(13) 0.6800(9) 0.051(3) Uani 0.208(5) 1 d D . P A 2
H15D H 0.786469 0.462628 0.663395 0.077 Uiso 0.208(5) 1 calc R . P A 2
H15E H 0.843122 0.590089 0.734703 0.077 Uiso 0.208(5) 1 calc R . P A 2
H15F H 0.788419 0.631797 0.629985 0.077 Uiso 0.208(5) 1 calc R . P A 2


_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 Al1 2.1237(6) . ?
Cl2 Al1 2.1274(6) . ?
Al1 N1 1.8503(12) . ?
Al1 N2 1.8459(12) . ?
N1 C1 1.3476(18) . ?
N1 C11 1.4689(17) . ?
N2 C2 1.3489(18) . ?
N2 C8 1.4714(17) . ?
C1 C2 1.4810(18) . ?
C1 C7 1.404(2) . ?
C2 C3 1.406(2) . ?
C3 H3 0.904(19) . ?
C3 C4 1.383(2) . ?
C4 H4 0.95(2) . ?
C4 C5 1.381(2) . ?
C5 H5 0.94(2) . ?
C5 C6 1.379(2) . ?
C6 H6 0.93(2) . ?
C6 C7 1.383(2) . ?
C7 H7 0.928(19) . ?
C8 H8A 0.956(19) . ?
C8 H8B 0.997(18) . ?
C8 C9 1.531(2) . ?
C9 H9 0.95(2) . ?
C9 C10 1.518(2) . ?
C9 C14 1.518(3) . ?
C10 H10A 1.00(3) . ?
C10 H10B 0.93(3) . ?
C10 H10C 1.04(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.529(2) . ?
C11 C12' 1.561(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.515(4) . ?
C12 C15 1.519(3) . ?
C12' H12' 1.0000 . ?
C12' C13' 1.497(12) . ?
C12' C15' 1.540(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 H14A 0.97(3) . ?
C14 H14B 1.03(3) . ?
C14 H14C 0.97(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?

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
Cl1 Al1 Cl2 107.97(2) . . ?
N1 Al1 Cl1 110.78(4) . . ?
N1 Al1 Cl2 119.41(4) . . ?
N2 Al1 Cl1 119.50(4) . . ?
N2 Al1 Cl2 111.54(4) . . ?
N2 Al1 N1 87.05(5) . . ?
C1 N1 Al1 113.22(9) . . ?
C1 N1 C11 122.02(12) . . ?
C11 N1 Al1 124.37(9) . . ?
C2 N2 Al1 113.17(9) . . ?
C2 N2 C8 121.32(12) . . ?
C8 N2 Al1 125.28(10) . . ?
N1 C1 C2 113.12(12) . . ?
N1 C1 C7 122.02(13) . . ?
C7 C1 C2 124.82(13) . . ?
N2 C2 C1 113.32(12) . . ?
N2 C2 C3 121.96(13) . . ?
C3 C2 C1 124.70(13) . . ?
C2 C3 H3 114.8(12) . . ?
C4 C3 C2 132.12(15) . . ?
C4 C3 H3 113.1(12) . . ?
C3 C4 H4 114.7(12) . . ?
C5 C4 C3 129.75(15) . . ?
C5 C4 H4 115.6(12) . . ?
C4 C5 H5 115.8(12) . . ?
C6 C5 C4 126.18(16) . . ?
C6 C5 H5 117.9(12) . . ?
C5 C6 H6 116.6(12) . . ?
C5 C6 C7 130.15(16) . . ?
C7 C6 H6 113.3(12) . . ?
C1 C7 H7 113.8(11) . . ?
C6 C7 C1 131.82(15) . . ?
C6 C7 H7 114.4(11) . . ?
N2 C8 H8A 109.9(11) . . ?
N2 C8 H8B 107.8(10) . . ?
N2 C8 C9 115.12(12) . . ?
H8A C8 H8B 107.1(14) . . ?
C9 C8 H8A 109.7(11) . . ?
C9 C8 H8B 106.9(10) . . ?
C8 C9 H9 109.1(12) . . ?
C10 C9 C8 109.00(14) . . ?
C10 C9 H9 107.9(11) . . ?
C14 C9 C8 111.87(14) . . ?
C14 C9 H9 108.9(11) . . ?
C14 C9 C10 109.99(17) . . ?
C9 C10 H10A 110.6(16) . . ?
C9 C10 H10B 113.7(18) . . ?
C9 C10 H10C 107.9(16) . . ?
H10A C10 H10B 110(2) . . ?
H10A C10 H10C 111(2) . . ?
H10B C10 H10C 103(2) . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
N1 C11 H11C 109.2 . . ?
N1 C11 H11D 109.2 . . ?
N1 C11 C12 116.46(14) . . ?
N1 C11 C12' 112.2(3) . . ?
H11A C11 H11B 107.3 . . ?
H11C C11 H11D 107.9 . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C12' C11 H11C 109.2 . . ?
C12' C11 H11D 109.2 . . ?
C11 C12 H12 109.0 . . ?
C13 C12 C11 111.1(2) . . ?
C13 C12 H12 109.0 . . ?
C13 C12 C15 111.4(2) . . ?
C15 C12 C11 107.42(19) . . ?
C15 C12 H12 109.0 . . ?
C11 C12' H12' 108.9 . . ?
C13' C12' C11 109.7(7) . . ?
C13' C12' H12' 108.9 . . ?
C13' C12' C15' 111.1(7) . . ?
C15' C12' C11 109.4(6) . . ?
C15' C12' H12' 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C9 C14 H14A 109.4(16) . . ?
C9 C14 H14B 110.1(15) . . ?
C9 C14 H14C 113.2(16) . . ?
H14A C14 H14B 112(2) . . ?
H14A C14 H14C 107(2) . . ?
H14B C14 H14C 105(2) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?

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 Al1 N1 C1 120.13(9) . . . . ?
Cl1 Al1 N1 C11 -52.78(12) . . . . ?
Cl1 Al1 N2 C2 -114.23(9) . . . . ?
Cl1 Al1 N2 C8 71.33(12) . . . . ?
Cl2 Al1 N1 C1 -113.52(9) . . . . ?
Cl2 Al1 N1 C11 73.57(12) . . . . ?
Cl2 Al1 N2 C2 118.59(9) . . . . ?
Cl2 Al1 N2 C8 -55.85(12) . . . . ?
Al1 N1 C1 C2 2.45(14) . . . . ?
Al1 N1 C1 C7 -175.22(11) . . . . ?
Al1 N1 C11 C12 -109.98(17) . . . . ?
Al1 N1 C11 C12' -75.5(4) . . . . ?
Al1 N2 C2 C1 3.69(14) . . . . ?
Al1 N2 C2 C3 -174.60(11) . . . . ?
Al1 N2 C8 C9 -108.80(14) . . . . ?
N1 Al1 N2 C2 -1.96(10) . . . . ?
N1 Al1 N2 C8 -176.40(12) . . . . ?
N1 C1 C2 N2 -4.04(17) . . . . ?
N1 C1 C2 C3 174.20(13) . . . . ?
N1 C1 C7 C6 -177.92(16) . . . . ?
N1 C11 C12 C13 61.7(3) . . . . ?
N1 C11 C12 C15 -176.30(18) . . . . ?
N1 C11 C12' C13' -65.1(8) . . . . ?
N1 C11 C12' C15' 172.9(6) . . . . ?
N2 Al1 N1 C1 -0.39(10) . . . . ?
N2 Al1 N1 C11 -173.29(11) . . . . ?
N2 C2 C3 C4 -177.76(16) . . . . ?
N2 C8 C9 C10 -173.05(17) . . . . ?
N2 C8 C9 C14 65.09(19) . . . . ?
C1 N1 C11 C12 77.7(2) . . . . ?
C1 N1 C11 C12' 112.2(4) . . . . ?
C1 C2 C3 C4 4.1(3) . . . . ?
C2 N2 C8 C9 77.19(18) . . . . ?
C2 C1 C7 C6 4.7(3) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C7 -2.3(3) . . . . ?
C5 C6 C7 C1 1.9(3) . . . . ?
C7 C1 C2 N2 173.55(13) . . . . ?
C7 C1 C2 C3 -8.2(2) . . . . ?
C8 N2 C2 C1 178.38(12) . . . . ?
C8 N2 C2 C3 0.1(2) . . . . ?
C11 N1 C1 C2 175.54(12) . . . . ?
C11 N1 C1 C7 -2.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2532233'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 Al2 N4 Se2'
_chemical_formula_sum            'C30 H46 Al2 N4 Se2'
_chemical_formula_weight         674.59
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.708(5)
_cell_length_b                   16.543(6)
_cell_length_c                   17.501(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3390(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8809
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.090
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2564
_reflns_number_total             3712
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.088
_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)+(0.0475P)²+3.9639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9'-C8 \\sim C9-C8
 with sigma of 0.02
 C9'-C11' \\sim C9-C11
 with sigma of 0.02
 C9-C10' \\sim C10-C9'
 with sigma of 0.02
 C15-C13 \\sim C13-C15' \\sim C13-C14' \\sim C14-C13
 with sigma of 0.02
3. Others
 Sof(H8BC)=Sof(H8BD)=Sof(C9')=Sof(H9')=Sof(C10')=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Fixed Sof: H13A(0.5) H13(0.5) C14(0.5) H14D(0.5) H14E(0.5) H14F(0.5)
 C14'(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
 C15'(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C9'(H9'), C13(H13A), C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8(H8BC,H8BD), C12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
4.d Idealised Me refined with riding coordinates:
 C10(H10D,H10E,H10F), C10'(H10A,H10B,H10C), C11(H11A,H11B,H11C), C11'(H11D,
 H11E,H11F), C14(H14D,H14E,H14F), C14'(H14A,H14B,H14C), C15(H15D,H15E,H15F),
 C15'(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Se1 Se 0.42179(3) 0.07036(2) 0.56166(2) 0.05245(15) Uani 1 1 d . . . . .
Al1 Al 0.52190(9) 0.06583(6) 0.44485(5) 0.0436(2) Uani 1 1 d . . . . .
N1 N 0.4559(2) 0.10644(16) 0.35510(16) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.6268(2) 0.15062(18) 0.43355(15) 0.0498(7) Uani 1 1 d . . . . .
C1 C 0.5062(3) 0.1733(2) 0.32800(19) 0.0496(8) Uani 1 1 d . . . . .
C2 C 0.6049(3) 0.2004(2) 0.3752(2) 0.0497(8) Uani 1 1 d . . . . .
C3 C 0.6673(4) 0.2717(2) 0.3625(3) 0.0679(11) Uani 1 1 d . . . A 1
H3 H 0.724727 0.282028 0.399558 0.081 Uiso 1 1 calc R . . A 1
C4 C 0.6601(5) 0.3296(3) 0.3056(3) 0.0967(16) Uani 1 1 d . . . A 1
H4 H 0.711926 0.373472 0.310669 0.116 Uiso 1 1 calc R . . A 1
C5 C 0.5898(5) 0.3334(3) 0.2429(4) 0.116(2) Uani 1 1 d . . . A 1
H5 H 0.600537 0.377940 0.209345 0.139 Uiso 1 1 calc R . . A 1
C6 C 0.5056(5) 0.2796(3) 0.2239(3) 0.0977(17) Uani 1 1 d . . . A 1
H6 H 0.465900 0.291609 0.177937 0.117 Uiso 1 1 calc R . . A 1
C7 C 0.4698(4) 0.2112(3) 0.2607(2) 0.0720(11) Uani 1 1 d . . . A 1
H7 H 0.408547 0.184195 0.235899 0.086 Uiso 1 1 calc R . . A 1
C8 C 0.3647(3) 0.0635(2) 0.3143(2) 0.0582(9) Uani 1 1 d D . . . .
H8A H 0.362601 0.007455 0.334050 0.070 Uiso 0.631(19) 1 calc R . P B 1
H8B H 0.387139 0.060283 0.259841 0.070 Uiso 0.631(19) 1 calc R . P B 1
H8BC H 0.391054 0.007769 0.303702 0.070 Uiso 0.369(19) 1 calc R . P B 2
H8BD H 0.352618 0.090476 0.264437 0.070 Uiso 0.369(19) 1 calc R . P B 2
C9 C 0.2460(6) 0.0958(6) 0.3172(7) 0.067(3) Uani 0.631(19) 1 d D . P B 1
H9 H 0.242142 0.144981 0.284171 0.080 Uiso 0.631(19) 1 calc R . P B 1
C9' C 0.2541(9) 0.0589(12) 0.3540(10) 0.064(5) Uani 0.369(19) 1 d D . P B 2
H9' H 0.265259 0.034222 0.405605 0.077 Uiso 0.369(19) 1 calc R . P B 2
C10 C 0.2072(16) 0.1191(12) 0.3978(9) 0.096(4) Uani 0.631(19) 1 d D . P B 1
H10D H 0.209715 0.071465 0.430961 0.144 Uiso 0.631(19) 1 calc R . P B 1
H10E H 0.128926 0.140029 0.395750 0.144 Uiso 0.631(19) 1 calc R . P B 1
H10F H 0.258098 0.160923 0.418188 0.144 Uiso 0.631(19) 1 calc R . P B 1
C10' C 0.209(3) 0.151(2) 0.363(2) 0.129(13) Uani 0.369(19) 1 d D . P B 2
H10A H 0.259268 0.180402 0.398341 0.193 Uiso 0.369(19) 1 calc R . P B 2
H10B H 0.131061 0.150419 0.384144 0.193 Uiso 0.369(19) 1 calc R . P B 2
H10C H 0.208692 0.177674 0.313430 0.193 Uiso 0.369(19) 1 calc R . P B 2
C11 C 0.1640(16) 0.0330(9) 0.2852(10) 0.084(4) Uani 0.631(19) 1 d D . P B 1
H11A H 0.184147 0.021333 0.231932 0.126 Uiso 0.631(19) 1 calc R . P B 1
H11B H 0.085800 0.053859 0.287495 0.126 Uiso 0.631(19) 1 calc R . P B 1
H11C H 0.169398 -0.016747 0.315409 0.126 Uiso 0.631(19) 1 calc R . P B 1
C11' C 0.167(3) 0.0099(19) 0.3094(19) 0.096(9) Uani 0.369(19) 1 d D . P B 2
H11D H 0.153510 0.035230 0.259610 0.144 Uiso 0.369(19) 1 calc R . P B 2
H11E H 0.094753 0.008007 0.338058 0.144 Uiso 0.369(19) 1 calc R . P B 2
H11F H 0.195319 -0.045232 0.301970 0.144 Uiso 0.369(19) 1 calc R . P B 2
C12 C 0.7195(3) 0.1662(3) 0.4886(2) 0.0647(10) Uani 1 1 d . . . . .
H12A H 0.704613 0.134165 0.535368 0.078 Uiso 1 1 calc R . . . .
H12B H 0.717295 0.224021 0.503124 0.078 Uiso 1 1 calc R . . . .
C13 C 0.8406(4) 0.1460(3) 0.4596(3) 0.0911(15) Uani 1 1 d D . . . .
H13A H 0.866938 0.189120 0.423672 0.109 Uiso 0.5 1 calc R . P C 2
H13 H 0.851895 0.175716 0.410437 0.109 Uiso 0.5 1 calc R . P D 1
C14 C 0.8653(16) 0.0590(7) 0.4446(12) 0.097(6) Uani 0.5 1 d D . P E 1
H14D H 0.793285 0.029093 0.440358 0.146 Uiso 0.5 1 calc R . P E 1
H14E H 0.910468 0.036794 0.486862 0.146 Uiso 0.5 1 calc R . P E 1
H14F H 0.908326 0.053814 0.396859 0.146 Uiso 0.5 1 calc R . P E 1
C14' C 0.8487(13) 0.0659(10) 0.4216(11) 0.125(9) Uani 0.5 1 d D . P E 2
H14A H 0.929209 0.052535 0.412773 0.188 Uiso 0.5 1 calc R . P E 2
H14B H 0.808250 0.067652 0.372662 0.188 Uiso 0.5 1 calc R . P E 2
H14C H 0.814135 0.024576 0.454442 0.188 Uiso 0.5 1 calc R . P E 2
C15 C 0.9294(13) 0.1799(13) 0.5180(8) 0.091(5) Uani 0.5 1 d D . P E 1
H15D H 0.931433 0.145012 0.563241 0.136 Uiso 0.5 1 calc R . P E 1
H15E H 0.907345 0.234734 0.533095 0.136 Uiso 0.5 1 calc R . P E 1
H15F H 1.005216 0.181143 0.494260 0.136 Uiso 0.5 1 calc R . P E 1
C15' C 0.9079(19) 0.1531(18) 0.5374(11) 0.200(15) Uani 0.5 1 d D . P E 2
H15A H 0.875610 0.115154 0.574637 0.300 Uiso 0.5 1 calc R . P E 2
H15B H 0.901305 0.208337 0.557101 0.300 Uiso 0.5 1 calc R . P E 2
H15C H 0.988571 0.140129 0.528886 0.300 Uiso 0.5 1 calc R . P E 2


_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
Se1 Al1 2.3503(13) 5_656 ?
Se1 Al1 2.3577(12) . ?
Al1 N1 1.875(3) . ?
Al1 N2 1.875(3) . ?
N1 C1 1.340(4) . ?
N1 C8 1.469(4) . ?
N2 C2 1.336(4) . ?
N2 C12 1.474(4) . ?
C1 C2 1.489(5) . ?
C1 C7 1.400(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.374(7) . ?
C5 C6 1.369(7) . ?
C6 C7 1.369(6) . ?
C8 C9 1.489(8) . ?
C8 C9' 1.471(11) . ?
C9 C10 1.53(2) . ?
C9 C11 1.522(10) . ?
C9' C10' 1.62(4) . ?
C9' C11' 1.521(15) . ?
C12 C13 1.543(6) . ?
C13 C14 1.491(11) . ?
C13 C14' 1.485(13) . ?
C13 C15 1.562(11) . ?
C13 C15' 1.578(13) . ?

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
Al1 Se1 Al1 77.77(4) 5_656 . ?
Se1 Al1 Se1 102.23(4) 5_656 . ?
N1 Al1 Se1 114.74(9) . 5_656 ?
N1 Al1 Se1 120.68(10) . . ?
N1 Al1 N2 85.04(12) . . ?
N2 Al1 Se1 113.17(9) . . ?
N2 Al1 Se1 121.89(11) . 5_656 ?
C1 N1 Al1 114.3(2) . . ?
C1 N1 C8 123.1(3) . . ?
C8 N1 Al1 122.3(2) . . ?
C2 N2 Al1 114.5(2) . . ?
C2 N2 C12 122.2(3) . . ?
C12 N2 Al1 123.0(2) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C1 C7 122.2(3) . . ?
C7 C1 C2 124.6(3) . . ?
N2 C2 C1 112.8(3) . . ?
N2 C2 C3 122.6(3) . . ?
C3 C2 C1 124.6(3) . . ?
C4 C3 C2 131.6(4) . . ?
C5 C4 C3 130.0(4) . . ?
C6 C5 C4 126.6(5) . . ?
C7 C6 C5 130.1(5) . . ?
C6 C7 C1 132.3(4) . . ?
N1 C8 C9 119.3(4) . . ?
N1 C8 C9' 115.8(5) . . ?
C8 C9 C10 113.5(10) . . ?
C8 C9 C11 109.3(10) . . ?
C11 C9 C10 109.0(13) . . ?
C8 C9' C10' 107(2) . . ?
C8 C9' C11' 112.2(18) . . ?
C11' C9' C10' 109(2) . . ?
N2 C12 C13 115.0(3) . . ?
C12 C13 C15 108.6(7) . . ?
C12 C13 C15' 99.1(10) . . ?
C14 C13 C12 116.4(8) . . ?
C14 C13 C15 109.4(11) . . ?
C14' C13 C12 113.6(7) . . ?
C14' C13 C15' 114.9(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#END
