# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dan9632
_database_code_depnum_ccdc_archive 'CCDC 2074776'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H49 Al3 Cl2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         701.64

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.7351(2)
_cell_length_b                   34.9337(7)
_cell_length_c                   11.2629(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4670(10)
_cell_angle_gamma                90
_cell_volume                     3812.90(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      4.1412
_cell_measurement_theta_max      68.2847
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            54025
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_full        68.32
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13

_refine_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.

The hydrogens at C9 atom were refined freely.

One disordered over two positions dichloromethane molecule was found in 
the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) 
were used in order to improve refinement stability.
;

_reflns_number_total             6967
_reflns_number_gt                6118
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1032
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         6967
_refine_ls_number_parameters     453
_refine_ls_number_restraints     49
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+2.8523P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.27172(6) 0.39148(2) 0.41121(5) 0.01755(13) Uani d . . . 1.0 . .
Al Al2 0.07110(6) 0.43109(2) 0.70055(5) 0.01676(13) Uani d . . . 1.0 . .
Al Al3 0.18965(5) 0.35762(2) 0.63673(5) 0.01580(13) Uani d . . . 1.0 . .
N N1 0.44961(16) 0.37056(4) 0.47454(14) 0.0174(3) Uani d . . . 1.0 . .
N N2 0.36151(16) 0.33244(4) 0.61622(14) 0.0172(3) Uani d . . . 1.0 . .
N N3 0.21506(16) 0.42802(4) 0.83273(14) 0.0169(3) Uani d . . . 1.0 . .
N N4 0.24616(16) 0.36353(4) 0.80379(14) 0.0169(3) Uani d . . . 1.0 . .
C C1 0.46901(19) 0.34426(5) 0.55936(16) 0.0170(4) Uani d . . . 1.0 . .
C C2 0.6133(2) 0.32993(6) 0.59498(19) 0.0227(4) Uani d . . . 1.0 . .
H H2A 0.6443 0.3142 0.5305 0.034 Uiso calc U . R 1.0 . .
H H2B 0.6135 0.3145 0.6676 0.034 Uiso calc U . R 1.0 . .
H H2C 0.6757 0.3518 0.6099 0.034 Uiso calc U . R 1.0 . .
C C3 0.27602(19) 0.39571(5) 0.86761(16) 0.0165(4) Uani d . . . 1.0 . .
C C4 0.3863(2) 0.39577(5) 0.97129(18) 0.0218(4) Uani d . . . 1.0 . .
H H4A 0.4529 0.4162 0.9602 0.033 Uiso calc U . R 1.0 . .
H H4B 0.4338 0.371 0.9754 0.033 Uiso calc U . R 1.0 . .
H H4C 0.3438 0.4002 1.0455 0.033 Uiso calc U . R 1.0 . .
C C5 0.1644(2) 0.35132(6) 0.32062(19) 0.0253(4) Uani d . . . 1.0 . .
H H5A 0.1917 0.3503 0.2391 0.038 Uiso calc U . R 1.0 . .
H H5B 0.0658 0.3572 0.3182 0.038 Uiso calc U . R 1.0 . .
H H5C 0.1826 0.3265 0.3596 0.038 Uiso calc U . R 1.0 . .
C C6 0.3088(2) 0.43845(6) 0.32353(18) 0.0247(4) Uani d . . . 1.0 . .
H H6A 0.3634 0.4561 0.3767 0.037 Uiso calc U . R 1.0 . .
H H6B 0.2212 0.4506 0.2946 0.037 Uiso calc U . R 1.0 . .
H H6C 0.3603 0.432 0.2556 0.037 Uiso calc U . R 1.0 . .
C C7 -0.0862(2) 0.39980(6) 0.74082(19) 0.0238(4) Uani d . . . 1.0 . .
H H7A -0.052 0.3771 0.7854 0.036 Uiso calc U . R 1.0 . .
H H7B -0.1408 0.3918 0.6673 0.036 Uiso calc U . R 1.0 . .
H H7C -0.1442 0.4149 0.7898 0.036 Uiso calc U . R 1.0 . .
C C8 0.0297(2) 0.48519(5) 0.66483(18) 0.0235(4) Uani d . . . 1.0 . .
H H8A 0.0578 0.5008 0.7353 0.035 Uiso calc U . R 1.0 . .
H H8B -0.0697 0.4882 0.6433 0.035 Uiso calc U . R 1.0 . .
H H8C 0.0802 0.4935 0.5982 0.035 Uiso calc U . R 1.0 . .
C C9 0.1733(2) 0.40806(5) 0.56082(17) 0.0185(4) Uani d . . . 1.0 . .
H H9A 0.095(3) 0.4151(7) 0.508(2) 0.025(6) Uiso d . . . 1.0 . .
H H9B 0.233(3) 0.4280(7) 0.570(2) 0.029(6) Uiso d . . . 1.0 . .
C C10 0.0390(2) 0.32132(6) 0.60120(18) 0.0237(4) Uani d . . . 1.0 . .
H H10A 0.0051 0.3126 0.6758 0.036 Uiso calc U . R 1.0 . .
H H10B 0.0724 0.2993 0.5584 0.036 Uiso calc U . R 1.0 . .
H H10C -0.0361 0.3338 0.5515 0.036 Uiso calc U . R 1.0 . .
C C11 0.56871(19) 0.38247(5) 0.41587(17) 0.0191(4) Uani d . . . 1.0 . .
C C12 0.6062(2) 0.36190(6) 0.31736(19) 0.0248(4) Uani d . . . 1.0 . .
C C13 0.7197(2) 0.37457(7) 0.2612(2) 0.0312(5) Uani d . . . 1.0 . .
H H13 0.7465 0.361 0.1941 0.037 Uiso calc U . R 1.0 . .
C C14 0.7938(2) 0.40656(7) 0.3018(2) 0.0339(5) Uani d . . . 1.0 . .
H H14 0.8707 0.4148 0.2624 0.041 Uiso calc U . R 1.0 . .
C C15 0.7558(2) 0.42643(6) 0.3995(2) 0.0290(5) Uani d . . . 1.0 . .
H H15 0.8076 0.4482 0.4274 0.035 Uiso calc U . R 1.0 . .
C C16 0.6426(2) 0.41499(6) 0.45780(18) 0.0228(4) Uani d . . . 1.0 . .
C C17 0.5285(2) 0.32662(7) 0.2721(2) 0.0336(5) Uani d . . . 1.0 . .
H H17A 0.5395 0.3065 0.3328 0.05 Uiso calc U . R 1.0 . .
H H17B 0.5651 0.3177 0.1989 0.05 Uiso calc U . R 1.0 . .
H H17C 0.4303 0.3328 0.2553 0.05 Uiso calc U . R 1.0 . .
C C18 0.6019(2) 0.43697(6) 0.5632(2) 0.0284(5) Uani d . . . 1.0 . .
H H18A 0.6664 0.4582 0.5806 0.043 Uiso calc U . R 1.0 . .
H H18B 0.6044 0.42 0.6326 0.043 Uiso calc U . R 1.0 . .
H H18C 0.5083 0.4471 0.5454 0.043 Uiso calc U . R 1.0 . .
C C21 0.24472(19) 0.46247(5) 0.90240(17) 0.0174(4) Uani d . . . 1.0 . .
C C22 0.17502(19) 0.46855(5) 1.00390(17) 0.0193(4) Uani d . . . 1.0 . .
C C23 0.1988(2) 0.50296(6) 1.06570(18) 0.0235(4) Uani d . . . 1.0 . .
H H23 0.1539 0.5076 1.1356 0.028 Uiso calc U . R 1.0 . .
C C24 0.2867(2) 0.53036(6) 1.02664(19) 0.0252(4) Uani d . . . 1.0 . .
H H24 0.3009 0.5537 1.0693 0.03 Uiso calc U . R 1.0 . .
C C25 0.3537(2) 0.52397(6) 0.92611(19) 0.0239(4) Uani d . . . 1.0 . .
H H25 0.4136 0.543 0.9 0.029 Uiso calc U . R 1.0 . .
C C26 0.3346(2) 0.48980(5) 0.86210(17) 0.0206(4) Uani d . . . 1.0 . .
C C27 0.0767(2) 0.43935(6) 1.04687(18) 0.0238(4) Uani d . . . 1.0 . .
H H27A 0.0212 0.4283 0.9782 0.036 Uiso calc U . R 1.0 . .
H H27B 0.0159 0.4518 1.0997 0.036 Uiso calc U . R 1.0 . .
H H27C 0.1294 0.419 1.0906 0.036 Uiso calc U . R 1.0 . .
C C28 0.4084(2) 0.48294(6) 0.75335(19) 0.0260(4) Uani d . . . 1.0 . .
H H28A 0.3448 0.4872 0.6818 0.039 Uiso calc U . R 1.0 . .
H H28B 0.4424 0.4565 0.7539 0.039 Uiso calc U . R 1.0 . .
H H28C 0.4865 0.5007 0.7532 0.039 Uiso calc U . R 1.0 . .
C C31 0.37163(19) 0.29759(5) 0.68335(17) 0.0176(4) Uani d . . . 1.0 . .
C C32 0.4172(2) 0.26477(5) 0.63127(18) 0.0209(4) Uani d . . . 1.0 . .
H H32 0.4453 0.2661 0.5529 0.025 Uiso calc U . R 1.0 . .
C C33 0.4230(2) 0.22934(6) 0.69094(19) 0.0240(4) Uani d . . . 1.0 . .
H H33 0.4548 0.2072 0.6529 0.029 Uiso calc U . R 1.0 . .
C C34 0.3831(2) 0.22681(5) 0.80336(19) 0.0227(4) Uani d . . . 1.0 . .
H H34 0.3887 0.2029 0.8439 0.027 Uiso calc U . R 1.0 . .
C C35 0.33323(19) 0.25958(5) 0.86061(18) 0.0198(4) Uani d . . . 1.0 . .
C C36 0.2956(2) 0.25641(6) 0.97845(18) 0.0230(4) Uani d . . . 1.0 . .
H H36 0.3077 0.2327 1.0196 0.028 Uiso calc U . R 1.0 . .
C C37 0.2421(2) 0.28705(6) 1.03350(18) 0.0245(4) Uani d . . . 1.0 . .
H H37 0.2168 0.2847 1.1126 0.029 Uiso calc U . R 1.0 . .
C C38 0.2246(2) 0.32213(6) 0.97271(17) 0.0214(4) Uani d . . . 1.0 . .
H H38 0.1815 0.3427 1.0097 0.026 Uiso calc U . R 1.0 . .
C C39 0.26827(19) 0.32748(5) 0.86111(17) 0.0178(4) Uani d . . . 1.0 . .
C C40 0.32439(19) 0.29575(5) 0.80032(17) 0.0176(4) Uani d . . . 1.0 . .
C C41 0.1933(3) 0.22118(7) 0.4096(2) 0.0402(6) Uani d U . D 1.0 . .
H H41A 0.1039 0.2269 0.3635 0.048 Uiso calc U . R 1.0 A 1
H H41B 0.199 0.2361 0.4847 0.048 Uiso calc U . R 1.0 A 1
Cl Cl1 0.2060(9) 0.17133(11) 0.4417(4) 0.0521(12) Uani d U P D 0.56(4) B 1
Cl Cl2 0.3313(3) 0.23349(11) 0.3256(3) 0.0340(11) Uani d U P D 0.56(4) B 1
Cl Cl1A 0.1843(13) 0.1741(2) 0.4432(7) 0.075(2) Uani d U P D 0.44(4) B 2
Cl Cl2A 0.3220(8) 0.2362(2) 0.3267(5) 0.069(2) Uani d U P D 0.44(4) B 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 N1 . 1.9511(17) ?
Al1 C6 . 1.966(2) ?
Al1 C5 . 1.974(2) ?
Al1 C9 . 2.098(2) ?
Al1 Al3 . 2.9793(8) ?
Al2 N3 . 1.9479(16) ?
Al2 C8 . 1.966(2) ?
Al2 C7 . 1.970(2) ?
Al2 C9 . 2.100(2) ?
Al2 Al3 . 2.9316(8) ?
Al3 N4 . 1.9205(16) ?
Al3 N2 . 1.9234(16) ?
Al3 C10 . 1.951(2) ?
Al3 C9 . 1.958(2) ?
N1 C1 . 1.326(2) ?
N1 C11 . 1.449(2) ?
N2 C1 . 1.343(2) ?
N2 C31 . 1.432(2) ?
N3 C3 . 1.318(2) ?
N3 C21 . 1.450(2) ?
N4 C3 . 1.351(2) ?
N4 C39 . 1.422(2) ?
C1 C2 . 1.509(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C4 . 1.509(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.95(3) ?
C9 H9B . 0.90(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.399(3) ?
C11 C16 . 1.402(3) ?
C12 C13 . 1.396(3) ?
C12 C17 . 1.509(3) ?
C13 C14 . 1.384(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.394(3) ?
C15 H15 . 0.95 ?
C16 C18 . 1.499(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C21 C26 . 1.400(3) ?
C21 C22 . 1.400(3) ?
C22 C23 . 1.397(3) ?
C22 C27 . 1.509(3) ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.378(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.398(3) ?
C25 H25 . 0.95 ?
C26 C28 . 1.497(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C31 C32 . 1.380(3) ?
C31 C40 . 1.438(3) ?
C32 C33 . 1.407(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.362(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.422(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.414(3) ?
C35 C40 . 1.433(3) ?
C36 C37 . 1.365(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.406(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.377(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.438(3) ?
C41 Cl1A . 1.692(8) ?
C41 Cl2A . 1.715(7) ?
C41 Cl2 . 1.769(3) ?
C41 Cl1 . 1.780(5) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Al1 C6 . . 107.29(8) ?
N1 Al1 C5 . . 109.28(8) ?
C6 Al1 C5 . . 116.55(9) ?
N1 Al1 C9 . . 105.50(7) ?
C6 Al1 C9 . . 107.03(8) ?
C5 Al1 C9 . . 110.59(9) ?
N1 Al1 Al3 . . 80.81(5) ?
C6 Al1 Al3 . . 146.78(7) ?
C5 Al1 Al3 . . 89.24(7) ?
C9 Al1 Al3 . . 40.95(5) ?
N3 Al2 C8 . . 109.14(8) ?
N3 Al2 C7 . . 108.19(8) ?
C8 Al2 C7 . . 115.58(9) ?
N3 Al2 C9 . . 101.19(7) ?
C8 Al2 C9 . . 108.51(8) ?
C7 Al2 C9 . . 113.21(8) ?
N3 Al2 Al3 . . 82.41(5) ?
C8 Al2 Al3 . . 150.38(7) ?
C7 Al2 Al3 . . 84.46(6) ?
C9 Al2 Al3 . . 41.87(5) ?
N4 Al3 N2 . . 89.75(7) ?
N4 Al3 C10 . . 114.23(8) ?
N2 Al3 C10 . . 108.88(8) ?
N4 Al3 C9 . . 109.55(8) ?
N2 Al3 C9 . . 113.23(8) ?
C10 Al3 C9 . . 117.83(9) ?
N4 Al3 Al2 . . 75.42(5) ?
N2 Al3 Al2 . . 142.84(5) ?
C10 Al3 Al2 . . 108.27(7) ?
C9 Al3 Al2 . . 45.71(6) ?
N4 Al3 Al1 . . 135.85(5) ?
N2 Al3 Al1 . . 76.83(5) ?
C10 Al3 Al1 . . 109.91(7) ?
C9 Al3 Al1 . . 44.59(6) ?
Al2 Al3 Al1 . . 90.30(2) ?
C1 N1 C11 . . 117.53(15) ?
C1 N1 Al1 . . 125.70(13) ?
C11 N1 Al1 . . 116.53(12) ?
C1 N2 C31 . . 119.72(15) ?
C1 N2 Al3 . . 130.02(13) ?
C31 N2 Al3 . . 110.01(12) ?
C3 N3 C21 . . 119.25(15) ?
C3 N3 Al2 . . 123.07(13) ?
C21 N3 Al2 . . 117.36(11) ?
C3 N4 C39 . . 118.66(15) ?
C3 N4 Al3 . . 129.64(13) ?
C39 N4 Al3 . . 111.48(12) ?
N1 C1 N2 . . 119.51(17) ?
N1 C1 C2 . . 119.12(17) ?
N2 C1 C2 . . 121.27(16) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N3 C3 N4 . . 119.09(16) ?
N3 C3 C4 . . 119.76(16) ?
N4 C3 C4 . . 120.94(16) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Al1 C5 H5A . . 109.5 ?
Al1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Al1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Al1 C6 H6A . . 109.5 ?
Al1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Al1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
Al2 C7 H7A . . 109.5 ?
Al2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Al2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Al2 C8 H8A . . 109.5 ?
Al2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Al2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Al3 C9 Al1 . . 94.47(8) ?
Al3 C9 Al2 . . 92.42(8) ?
Al1 C9 Al2 . . 173.10(11) ?
Al3 C9 H9A . . 122.1(14) ?
Al1 C9 H9A . . 88.1(14) ?
Al2 C9 H9A . . 87.9(14) ?
Al3 C9 H9B . . 128.2(16) ?
Al1 C9 H9B . . 88.1(16) ?
Al2 C9 H9B . . 87.9(16) ?
H9A C9 H9B . . 110.(2) ?
Al3 C10 H10A . . 109.5 ?
Al3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Al3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 121.26(18) ?
C12 C11 N1 . . 119.63(17) ?
C16 C11 N1 . . 119.10(17) ?
C13 C12 C11 . . 118.3(2) ?
C13 C12 C17 . . 119.93(19) ?
C11 C12 C17 . . 121.80(18) ?
C14 C13 C12 . . 121.1(2) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.9(2) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 121.0(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C15 C16 C11 . . 118.49(19) ?
C15 C16 C18 . . 120.46(19) ?
C11 C16 C18 . . 121.04(18) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C26 C21 C22 . . 121.86(17) ?
C26 C21 N3 . . 119.26(17) ?
C22 C21 N3 . . 118.73(16) ?
C23 C22 C21 . . 117.85(18) ?
C23 C22 C27 . . 120.11(18) ?
C21 C22 C27 . . 122.04(17) ?
C24 C23 C22 . . 121.00(19) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C25 C24 C23 . . 120.32(18) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.83(19) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C25 C26 C21 . . 118.14(18) ?
C25 C26 C28 . . 120.55(18) ?
C21 C26 C28 . . 121.32(17) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C32 C31 N2 . . 119.39(17) ?
C32 C31 C40 . . 119.74(17) ?
N2 C31 C40 . . 120.67(16) ?
C31 C32 C33 . . 121.87(18) ?
C31 C32 H32 . . 119.1 ?
C33 C32 H32 . . 119.1 ?
C34 C33 C32 . . 119.93(18) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.61(18) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C36 C35 C34 . . 119.51(18) ?
C36 C35 C40 . . 120.30(18) ?
C34 C35 C40 . . 120.17(18) ?
C37 C36 C35 . . 120.59(18) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C38 . . 119.73(19) ?
C36 C37 H37 . . 120.1 ?
C38 C37 H37 . . 120.1 ?
C39 C38 C37 . . 121.95(18) ?
C39 C38 H38 . . 119.0 ?
C37 C38 H38 . . 119.0 ?
C38 C39 N4 . . 119.21(17) ?
C38 C39 C40 . . 119.61(17) ?
N4 C39 C40 . . 120.96(16) ?
C35 C40 C31 . . 117.63(17) ?
C35 C40 C39 . . 117.55(17) ?
C31 C40 C39 . . 124.82(17) ?
Cl1A C41 Cl2A . . 118.4(7) ?
Cl2 C41 Cl1 . . 107.7(3) ?
Cl2 C41 H41A . . 110.2 ?
Cl1 C41 H41A . . 110.2 ?
Cl2 C41 H41B . . 110.2 ?
Cl1 C41 H41B . . 110.2 ?
H41A C41 H41B . . 108.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C1 N2 . . . . 179.88(16) ?
Al1 N1 C1 N2 . . . . -6.0(2) ?
C11 N1 C1 C2 . . . . 3.5(2) ?
Al1 N1 C1 C2 . . . . 177.57(13) ?
C31 N2 C1 N1 . . . . 163.20(16) ?
Al3 N2 C1 N1 . . . . -23.1(3) ?
C31 N2 C1 C2 . . . . -20.5(3) ?
Al3 N2 C1 C2 . . . . 153.19(15) ?
C21 N3 C3 N4 . . . . 178.75(16) ?
Al2 N3 C3 N4 . . . . 5.4(2) ?
C21 N3 C3 C4 . . . . -6.4(3) ?
Al2 N3 C3 C4 . . . . -179.73(13) ?
C39 N4 C3 N3 . . . . -156.86(17) ?
Al3 N4 C3 N3 . . . . 29.0(3) ?
C39 N4 C3 C4 . . . . 28.4(3) ?
Al3 N4 C3 C4 . . . . -145.84(15) ?
C1 N1 C11 C12 . . . . 86.8(2) ?
Al1 N1 C11 C12 . . . . -87.86(19) ?
C1 N1 C11 C16 . . . . -94.5(2) ?
Al1 N1 C11 C16 . . . . 90.86(19) ?
C16 C11 C12 C13 . . . . 0.0(3) ?
N1 C11 C12 C13 . . . . 178.67(18) ?
C16 C11 C12 C17 . . . . 179.33(19) ?
N1 C11 C12 C17 . . . . -2.0(3) ?
C11 C12 C13 C14 . . . . 0.2(3) ?
C17 C12 C13 C14 . . . . -179.2(2) ?
C12 C13 C14 C15 . . . . 0.2(3) ?
C13 C14 C15 C16 . . . . -0.6(3) ?
C14 C15 C16 C11 . . . . 0.7(3) ?
C14 C15 C16 C18 . . . . -179.6(2) ?
C12 C11 C16 C15 . . . . -0.4(3) ?
N1 C11 C16 C15 . . . . -179.12(17) ?
C12 C11 C16 C18 . . . . 179.89(19) ?
N1 C11 C16 C18 . . . . 1.2(3) ?
C3 N3 C21 C26 . . . . 102.5(2) ?
Al2 N3 C21 C26 . . . . -83.82(19) ?
C3 N3 C21 C22 . . . . -81.8(2) ?
Al2 N3 C21 C22 . . . . 91.87(18) ?
C26 C21 C22 C23 . . . . -0.6(3) ?
N3 C21 C22 C23 . . . . -176.21(16) ?
C26 C21 C22 C27 . . . . 179.29(18) ?
N3 C21 C22 C27 . . . . 3.7(3) ?
C21 C22 C23 C24 . . . . 1.0(3) ?
C27 C22 C23 C24 . . . . -178.90(19) ?
C22 C23 C24 C25 . . . . -0.6(3) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C24 C25 C26 C21 . . . . 0.6(3) ?
C24 C25 C26 C28 . . . . -179.62(19) ?
C22 C21 C26 C25 . . . . -0.1(3) ?
N3 C21 C26 C25 . . . . 175.41(17) ?
C22 C21 C26 C28 . . . . -179.95(18) ?
N3 C21 C26 C28 . . . . -4.4(3) ?
C1 N2 C31 C32 . . . . -49.9(2) ?
Al3 N2 C31 C32 . . . . 135.23(16) ?
C1 N2 C31 C40 . . . . 135.17(18) ?
Al3 N2 C31 C40 . . . . -39.7(2) ?
N2 C31 C32 C33 . . . . -176.98(18) ?
C40 C31 C32 C33 . . . . -2.0(3) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C32 C33 C34 C35 . . . . 1.0(3) ?
C33 C34 C35 C36 . . . . -178.46(19) ?
C33 C34 C35 C40 . . . . 0.0(3) ?
C34 C35 C36 C37 . . . . -177.29(19) ?
C40 C35 C36 C37 . . . . 4.2(3) ?
C35 C36 C37 C38 . . . . -0.2(3) ?
C36 C37 C38 C39 . . . . -4.3(3) ?
C37 C38 C39 N4 . . . . 179.31(18) ?
C37 C38 C39 C40 . . . . 4.6(3) ?
C3 N4 C39 C38 . . . . 45.4(2) ?
Al3 N4 C39 C38 . . . . -139.36(15) ?
C3 N4 C39 C40 . . . . -139.93(18) ?
Al3 N4 C39 C40 . . . . 35.3(2) ?
C36 C35 C40 C31 . . . . 176.47(17) ?
C34 C35 C40 C31 . . . . -2.0(3) ?
C36 C35 C40 C39 . . . . -3.8(3) ?
C34 C35 C40 C39 . . . . 177.72(17) ?
C32 C31 C40 C35 . . . . 3.0(3) ?
N2 C31 C40 C35 . . . . 177.85(16) ?
C32 C31 C40 C39 . . . . -176.71(18) ?
N2 C31 C40 C39 . . . . -1.8(3) ?
C38 C39 C40 C35 . . . . -0.5(3) ?
N4 C39 C40 C35 . . . . -175.11(16) ?
C38 C39 C40 C31 . . . . 179.17(18) ?
N4 C39 C40 C31 . . . . 4.6(3) ?

