# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LC
_database_code_depnum_ccdc_archive 'CCDC 1971447'
loop_
_audit_author_name
_audit_author_address
'Manish Mishra'
;University of Minnesota, Minneapolis, USA
United States of America
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
#start Validation Reply Form
_vrf_PLAT331_LC                  
;
RESPONSE: This alert is raised by the solvate disordered 
carbon atoms of benzene molecule in the structure. 
;

#end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Al1.33 Cl4 N2 O2'
_chemical_formula_weight         452.13

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.483(12)
_cell_length_b                   12.582(7)
_cell_length_c                   24.213(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.890(6)
_cell_angle_gamma                90
_cell_volume                     6834(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6713
_cell_measurement_theta_min      1.686
_cell_measurement_theta_max      25.999

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   multi-Scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker siemens'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_reflns_number            6707
_diffrn_reflns_av_unetI/netI     0.1461
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.686
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6707
_reflns_number_gt                2584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6707
_refine_ls_number_parameters     347
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.1232
_refine_ls_wR_factor_ref         0.3950
_refine_ls_wR_factor_gt          0.3377
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.000000 0.000000 0.000000 0.0395(8) Uani 1 2 d S . P . .
Al2 Al 0.33217(12) 0.9875(2) 0.04309(10) 0.0542(7) Uani 1 1 d . . . . .
Al3 Al 0.000000 0.9918(4) 0.250000 0.0649(11) Uani 1 2 d S T P . .
C1 C 0.8931(4) -0.0017(7) 0.0658(3) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.8808(4) 0.1129(8) 0.0738(4) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.881232 0.151672 0.038710 0.075 Uiso 1 1 calc R U . . .
H2B H 0.910269 0.144535 0.100566 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8197(4) 0.1147(8) 0.0953(4) 0.075(3) Uani 1 1 d . . . . .
H3A H 0.818752 0.162478 0.127221 0.090 Uiso 1 1 calc R U . . .
H3B H 0.789989 0.138548 0.066535 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8076(4) 0.0022(9) 0.1120(4) 0.078(3) Uani 1 1 d . . . . .
H4A H 0.811858 -0.005575 0.152347 0.093 Uiso 1 1 calc R U . . .
H4B H 0.767260 -0.019430 0.098786 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8499(5) -0.1757(8) 0.0866(4) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.875718 -0.203376 0.059488 0.116 Uiso 1 1 calc R U . . .
H5B H 0.809383 -0.199380 0.077640 0.116 Uiso 1 1 calc R U . . .
H5C H 0.863437 -0.201315 0.123128 0.116 Uiso 1 1 calc R U . . .
C6 C 1.0629(4) -0.1521(7) 0.0768(3) 0.049(2) Uani 1 1 d . . . . .
C7 C 1.0137(4) -0.2280(8) 0.0870(4) 0.069(3) Uani 1 1 d . . . . .
H7A H 0.989602 -0.243695 0.052712 0.083 Uiso 1 1 calc R U . . .
H7B H 0.987691 -0.199584 0.114380 0.083 Uiso 1 1 calc R U . . .
C8 C 1.0469(4) -0.3275(9) 0.1092(5) 0.084(3) Uani 1 1 d . . . . .
H8A H 1.025339 -0.362671 0.137888 0.101 Uiso 1 1 calc R U . . .
H8B H 1.052977 -0.378284 0.079375 0.101 Uiso 1 1 calc R U . . .
C9 C 1.1065(4) -0.2816(8) 0.1332(4) 0.073(3) Uani 1 1 d . . . . .
H9A H 1.105211 -0.266709 0.172785 0.088 Uiso 1 1 calc R U . . .
H9B H 1.139434 -0.330595 0.127626 0.088 Uiso 1 1 calc R U . . .
C10 C 1.1710(4) -0.1286(9) 0.1014(4) 0.085(3) Uani 1 1 d . . . . .
H10A H 1.167682 -0.070814 0.074834 0.128 Uiso 1 1 calc R U . . .
H10B H 1.201373 -0.178090 0.091032 0.128 Uiso 1 1 calc R U . . .
H10C H 1.181923 -0.100235 0.137956 0.128 Uiso 1 1 calc R U . . .
C11 C 1.0521(4) 0.1816(7) 0.0624(3) 0.046(2) Uani 1 1 d . . . . .
C12 C 1.1159(4) 0.1476(8) 0.0767(3) 0.060(2) Uani 1 1 d . . . . .
H12A H 1.118375 0.098729 0.108313 0.072 Uiso 1 1 calc R U . . .
H12B H 1.132847 0.113040 0.045126 0.072 Uiso 1 1 calc R U . . .
C13 C 1.1473(4) 0.2497(8) 0.0910(4) 0.067(3) Uani 1 1 d . . . . .
H13A H 1.167027 0.277226 0.059045 0.080 Uiso 1 1 calc R U . . .
H13B H 1.177256 0.239614 0.121838 0.080 Uiso 1 1 calc R U . . .
C14 C 1.0986(4) 0.3251(8) 0.1071(4) 0.076(3) Uani 1 1 d . . . . .
H14A H 1.096041 0.327144 0.147325 0.091 Uiso 1 1 calc R U . . .
H14B H 1.105204 0.397232 0.093536 0.091 Uiso 1 1 calc R U . . .
C15 C 0.9903(4) 0.3365(9) 0.0753(5) 0.094(4) Uani 1 1 d . . . . .
H15A H 0.963008 0.303936 0.047573 0.140 Uiso 1 1 calc R U . . .
H15B H 0.998193 0.409269 0.064667 0.140 Uiso 1 1 calc R U . . .
H15C H 0.972758 0.336073 0.110792 0.140 Uiso 1 1 calc R U . . .
C16 C 0.2521(11) 0.6089(14) 0.2843(7) 0.139(6) Uani 1 1 d . . . . .
H16 H 0.237389 0.544071 0.297037 0.167 Uiso 1 1 calc R U . . .
C17 C 0.3089(9) 0.6131(15) 0.2682(6) 0.117(5) Uani 1 1 d . . . . .
H17 H 0.332890 0.551814 0.269258 0.141 Uiso 1 1 calc R U . . .
C18 C 0.3300(7) 0.706(2) 0.2511(5) 0.124(5) Uani 1 1 d . . . . .
H18 H 0.368811 0.710357 0.239182 0.148 Uiso 1 1 calc R U . . .
C19 C 0.2936(12) 0.7947(14) 0.2509(6) 0.140(7) Uani 1 1 d . . . . .
H19 H 0.308584 0.862087 0.242410 0.167 Uiso 1 1 calc R U . . .
C20 C 0.2369(9) 0.783(2) 0.2633(7) 0.144(8) Uani 1 1 d . . . . .
H20 H 0.211178 0.841327 0.257402 0.173 Uiso 1 1 calc R U . . .
C21 C 0.2152(7) 0.698(2) 0.2824(8) 0.144(8) Uani 1 1 d . . . . .
H21 H 0.176353 0.695346 0.294487 0.172 Uiso 1 1 calc R U . . .
C22 C 0.0300(18) 0.4190(19) 0.2622(19) 0.169(16) Uiso 0.5 1 d D . P . .
C23 C 0.0602(10) 0.510(2) 0.2722(14) 0.134(12) Uiso 0.5 1 d D . P . .
C24 C 0.0326(14) 0.6044(19) 0.2621(11) 0.106(8) Uiso 0.5 1 d D . P . .
C22A C 0.000000 0.389(2) 0.250000 0.142(18) Uiso 0.5 2 d DS . P . .
C23A C 0.0452(7) 0.4410(19) 0.2774(9) 0.124(11) Uiso 0.5 1 d D . P . .
C24A C 0.0453(7) 0.5484(19) 0.2775(9) 0.110(9) Uiso 0.5 1 d D . P . .
C22B C 0.000000 0.601(2) 0.250000 0.116(16) Uiso 0.5 2 d DS . P . .
Cl1 Cl 0.33103(17) 0.9165(4) 0.12161(12) 0.1275(15) Uani 1 1 d . . . . .
Cl2 Cl 0.32938(17) 0.8616(3) -0.01397(14) 0.1262(14) Uani 1 1 d . . . . .
Cl3 Cl 0.41144(13) 1.0735(3) 0.03585(19) 0.1263(15) Uani 1 1 d . . . . .
Cl4 Cl 0.25785(11) 1.0882(2) 0.02663(13) 0.0899(9) Uani 1 1 d . . . . .
Cl5 Cl 0.07601(18) 0.8931(4) 0.2681(3) 0.184(2) Uani 1 1 d . . . . .
Cl6 Cl 0.0102(2) 1.0797(5) 0.18178(15) 0.211(3) Uani 1 1 d . . . . .
N1 N 0.8519(3) -0.0608(7) 0.0861(3) 0.062(2) Uani 1 1 d . . . . .
N2 N 1.1126(3) -0.1848(6) 0.1020(3) 0.060(2) Uani 1 1 d . . . . .
N3 N 1.0453(3) 0.2778(6) 0.0796(3) 0.061(2) Uani 1 1 d . . . . .
O1 O 0.9379(2) -0.0421(4) 0.0437(2) 0.0472(14) Uani 1 1 d . . . . .
O2 O 1.0569(2) -0.0685(5) 0.04827(19) 0.0482(14) Uani 1 1 d . . . . .
O3 O 1.0106(2) 0.1294(4) 0.03938(19) 0.0440(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.882(5) 5_755 ?
Al1 O2 1.882(5) . ?
Al1 O1 1.884(5) . ?
Al1 O1 1.884(5) 5_755 ?
Al1 O3 1.894(5) 5_755 ?
Al1 O3 1.894(5) . ?
Al2 Cl2 2.100(4) . ?
Al2 Cl3 2.102(4) . ?
Al2 Cl1 2.103(4) . ?
Al2 Cl4 2.113(4) . ?
Al3 Cl6 2.014(4) . ?
Al3 Cl6 2.014(4) 2 ?
Al3 Cl5 2.133(5) 2 ?
Al3 Cl5 2.134(5) . ?
C1 O1 1.277(9) . ?
C1 N1 1.310(10) . ?
C1 C2 1.483(12) . ?
C2 C3 1.502(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.502(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 N1 1.448(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 N1 1.446(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 O2 1.261(9) . ?
C6 N2 1.303(10) . ?
C6 C7 1.496(12) . ?
C7 C8 1.536(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.535(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N2 1.444(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 N2 1.494(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 O3 1.241(9) . ?
C11 N3 1.292(11) . ?
C11 C12 1.515(11) . ?
C12 C13 1.494(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.520(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 N3 1.458(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 N3 1.437(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.36(2) . ?
C16 C21 1.39(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.33(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.34(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.28(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23A 0.56(4) . ?
C22 C22A 0.81(4) . ?
C22 C23 1.350(5) . ?
C22 C22 1.43(8) 2 ?
C22 C24A 1.70(4) . ?
C22 C23A 1.91(4) 2 ?
C23 C24A 0.60(4) . ?
C23 C23A 0.95(4) . ?
C23 C24 1.349(5) . ?
C23 C22B 1.82(3) . ?
C24 C22B 0.77(3) . ?
C24 C24A 0.84(3) . ?
C24 C24 1.54(6) 2 ?
C22A C23A 1.349(5) . ?
C22A C23A 1.349(5) 2 ?
C23A C24A 1.351(5) . ?
C24A C22B 1.351(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O2 180.0 5_755 . ?
O2 Al1 O1 88.8(2) 5_755 . ?
O2 Al1 O1 91.2(2) . . ?
O2 Al1 O1 91.2(2) 5_755 5_755 ?
O2 Al1 O1 88.8(2) . 5_755 ?
O1 Al1 O1 180.0 . 5_755 ?
O2 Al1 O3 91.4(2) 5_755 5_755 ?
O2 Al1 O3 88.6(2) . 5_755 ?
O1 Al1 O3 88.2(2) . 5_755 ?
O1 Al1 O3 91.8(2) 5_755 5_755 ?
O2 Al1 O3 88.6(2) 5_755 . ?
O2 Al1 O3 91.4(2) . . ?
O1 Al1 O3 91.8(2) . . ?
O1 Al1 O3 88.2(2) 5_755 . ?
O3 Al1 O3 180.0(2) 5_755 . ?
Cl2 Al2 Cl3 108.7(2) . . ?
Cl2 Al2 Cl1 105.8(2) . . ?
Cl3 Al2 Cl1 110.89(19) . . ?
Cl2 Al2 Cl4 109.89(17) . . ?
Cl3 Al2 Cl4 109.86(17) . . ?
Cl1 Al2 Cl4 111.55(17) . . ?
Cl6 Al3 Cl6 113.4(5) . 2 ?
Cl6 Al3 Cl5 106.6(2) . 2 ?
Cl6 Al3 Cl5 110.7(2) 2 2 ?
Cl6 Al3 Cl5 110.7(2) . . ?
Cl6 Al3 Cl5 106.6(2) 2 . ?
Cl5 Al3 Cl5 108.8(3) 2 . ?
O1 C1 N1 121.9(8) . . ?
O1 C1 C2 127.0(8) . . ?
N1 C1 C2 111.0(7) . . ?
C1 C2 C3 104.1(8) . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 105.4(8) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C3 104.9(7) . . ?
N1 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 N2 125.2(8) . . ?
O2 C6 C7 124.8(8) . . ?
N2 C6 C7 109.9(8) . . ?
C6 C7 C8 103.3(8) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 102.5(8) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
N2 C9 C8 103.4(7) . . ?
N2 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 N3 122.6(7) . . ?
O3 C11 C12 128.7(8) . . ?
N3 C11 C12 108.7(8) . . ?
C13 C12 C11 103.7(7) . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C12 C13 C14 105.0(7) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
N3 C14 C13 102.2(7) . . ?
N3 C14 H14A 111.3 . . ?
C13 C14 H14A 111.3 . . ?
N3 C14 H14B 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.9(17) . . ?
C17 C16 H16 119.1 . . ?
C21 C16 H16 119.0 . . ?
C18 C17 C16 118.8(16) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.0(15) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.7(17) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 125(2) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C20 C21 C16 116.4(17) . . ?
C20 C21 H21 121.8 . . ?
C16 C21 H21 121.8 . . ?
C23A C22 C22A 158(10) . . ?
C23A C22 C23 35(5) . . ?
C22A C22 C23 150(4) . . ?
C23A C22 C22 142(7) . 2 ?
C22A C22 C22 28(3) . 2 ?
C23 C22 C22 121.4(15) . 2 ?
C23A C22 C24A 44(4) . . ?
C22A C22 C24A 133(4) . . ?
C23 C22 C24A 18.6(14) . . ?
C22 C22 C24A 105.1(16) 2 . ?
C23A C22 C23A 138(6) . 2 ?
C22A C22 C23A 37(2) . 2 ?
C23 C22 C23A 113(2) . 2 ?
C22 C22 C23A 10.4(19) 2 2 ?
C24A C22 C23A 97(2) . 2 ?
C24A C23 C23A 120(6) . . ?
C24A C23 C24 24(4) . . ?
C23A C23 C24 132(3) . . ?
C24A C23 C22 116(4) . . ?
C23A C23 C22 20(3) . . ?
C24 C23 C22 119.6(7) . . ?
C24A C23 C22B 32(3) . . ?
C23A C23 C22B 111(2) . . ?
C24 C23 C22B 22.4(16) . . ?
C22 C23 C22B 97.2(17) . . ?
C22B C24 C24A 114(5) . . ?
C22B C24 C23 116(4) . . ?
C24A C24 C23 17(3) . . ?
C22B C24 C24 3(3) . 2 ?
C24A C24 C24 117(3) . 2 ?
C23 C24 C24 118.9(15) . 2 ?
C22 C22A C22 124(6) 2 . ?
C22 C22A C23A 122(3) 2 . ?
C22 C22A C23A 9(4) . . ?
C22 C22A C23A 9(4) 2 2 ?
C22 C22A C23A 122(3) . 2 ?
C23A C22A C23A 121.4(11) . 2 ?
C22 C23A C23 125(7) . . ?
C22 C23A C22A 13(6) . . ?
C23 C23A C22A 130(2) . . ?
C22 C23A C24A 120(5) . . ?
C23 C23A C24A 23(3) . . ?
C22A C23A C24A 119.4(7) . . ?
C22 C23A C22 28(5) . 2 ?
C23 C23A C22 112(2) . 2 ?
C22A C23A C22 21.3(13) . 2 ?
C24A C23A C22 98.4(12) . 2 ?
C23 C24A C24 139(7) . . ?
C23 C24A C23A 37(4) . . ?
C24 C24A C23A 147(3) . . ?
C23 C24A C22B 134(4) . . ?
C24 C24A C22B 31(2) . . ?
C23A C24A C22B 119.2(7) . . ?
C23 C24A C22 46(3) . . ?
C24 C24A C22 131(3) . . ?
C23A C24A C22 16.6(16) . . ?
C22B C24A C22 103.1(17) . . ?
C24 C22B C24 174(6) . 2 ?
C24 C22B C24A 151(3) . 2 ?
C24 C22B C24A 34(3) 2 2 ?
C24 C22B C24A 34(3) . . ?
C24 C22B C24A 151(3) 2 . ?
C24A C22B C24A 121.4(11) 2 . ?
C24 C22B C23 42(2) . . ?
C24 C22B C23 144(4) 2 . ?
C24A C22B C23 111.1(13) 2 . ?
C24A C22B C23 13.7(16) . . ?
C24 C22B C23 144(4) . 2 ?
C24 C22B C23 42(2) 2 2 ?
C24A C22B C23 13.7(16) 2 2 ?
C24A C22B C23 111.1(13) . 2 ?
C23 C22B C23 103(2) . 2 ?
C1 N1 C5 126.4(8) . . ?
C1 N1 C4 112.1(8) . . ?
C5 N1 C4 121.4(8) . . ?
C6 N2 C9 113.8(8) . . ?
C6 N2 C10 124.9(8) . . ?
C9 N2 C10 121.3(7) . . ?
C11 N3 C15 125.3(8) . . ?
C11 N3 C14 114.7(8) . . ?
C15 N3 C14 119.9(8) . . ?
C1 O1 Al1 139.3(6) . . ?
C6 O2 Al1 139.9(6) . . ?
C11 O3 Al1 138.3(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
O1 C1 C2 C3 173.8(8) . . . . ?
N1 C1 C2 C3 -8.0(10) . . . . ?
C1 C2 C3 C4 14.1(10) . . . . ?
C2 C3 C4 N1 -15.3(11) . . . . ?
O2 C6 C7 C8 164.9(8) . . . . ?
N2 C6 C7 C8 -15.6(10) . . . . ?
C6 C7 C8 C9 24.6(10) . . . . ?
C7 C8 C9 N2 -25.3(10) . . . . ?
O3 C11 C12 C13 167.0(8) . . . . ?
N3 C11 C12 C13 -14.6(9) . . . . ?
C11 C12 C13 C14 22.7(9) . . . . ?
C12 C13 C14 N3 -22.6(10) . . . . ?
C21 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 -6(2) . . . . ?
C18 C19 C20 C21 10(3) . . . . ?
C19 C20 C21 C16 -8(3) . . . . ?
C17 C16 C21 C20 2(3) . . . . ?
C23A C22 C23 C24A -107(13) . . . . ?
C22A C22 C23 C24A 33(12) . . . . ?
C22 C22 C23 C24A 31(8) 2 . . . ?
C23A C22 C23 C24A 37(7) 2 . . . ?
C22A C22 C23 C23A 140(17) . . . . ?
C22 C22 C23 C23A 137(13) 2 . . . ?
C24A C22 C23 C23A 107(13) . . . . ?
C23A C22 C23 C23A 144(10) 2 . . . ?
C23A C22 C23 C24 -134(10) . . . . ?
C22A C22 C23 C24 6(12) . . . . ?
C22 C22 C23 C24 4(7) 2 . . . ?
C24A C22 C23 C24 -27(4) . . . . ?
C23A C22 C23 C24 10(5) 2 . . . ?
C23A C22 C23 C22B -134(10) . . . . ?
C22A C22 C23 C22B 6(10) . . . . ?
C22 C22 C23 C22B 3(6) 2 . . . ?
C24A C22 C23 C22B -28(4) . . . . ?
C23A C22 C23 C22B 9(3) 2 . . . ?
C24A C23 C24 C22B -89(7) . . . . ?
C23A C23 C24 C22B -21(7) . . . . ?
C22 C23 C24 C22B -1(5) . . . . ?
C23A C23 C24 C24A 68(9) . . . . ?
C22 C23 C24 C24A 87(8) . . . . ?
C22B C23 C24 C24A 89(7) . . . . ?
C24A C23 C24 C24 -89(7) . . . 2 ?
C23A C23 C24 C24 -21(7) . . . 2 ?
C22 C23 C24 C24 -1(5) . . . 2 ?
C22B C23 C24 C24 -0.01(17) . . . 2 ?
C23A C22 C22A C22 80(20) . . . 2 ?
C23 C22 C22A C22 -4(8) . . . 2 ?
C24A C22 C22A C22 10(4) . . . 2 ?
C23A C22 C22A C22 -10(5) 2 . . 2 ?
C23 C22 C22A C23A -84(20) . . . . ?
C22 C22 C22A C23A -80(20) 2 . . . ?
C24A C22 C22A C23A -70(19) . . . . ?
C23A C22 C22A C23A -90(21) 2 . . . ?
C23A C22 C22A C23A 90(21) . . . 2 ?
C23 C22 C22A C23A 6(12) . . . 2 ?
C22 C22 C22A C23A 10(5) 2 . . 2 ?
C24A C22 C22A C23A 20(9) . . . 2 ?
C22A C22 C23A C23 -118(19) . . . . ?
C22 C22 C23A C23 -70(17) 2 . . . ?
C24A C22 C23A C23 -26(4) . . . . ?
C23A C22 C23A C23 -55(14) 2 . . . ?
C23 C22 C23A C22A 118(19) . . . . ?
C22 C22 C23A C22A 49(18) 2 . . . ?
C24A C22 C23A C22A 92(21) . . . . ?
C23A C22 C23A C22A 64(18) 2 . . . ?
C22A C22 C23A C24A -92(21) . . . . ?
C23 C22 C23A C24A 26(4) . . . . ?
C22 C22 C23A C24A -43(16) 2 . . . ?
C23A C22 C23A C24A -28(12) 2 . . . ?
C22A C22 C23A C22 -49(18) . . . 2 ?
C23 C22 C23A C22 70(17) . . . 2 ?
C24A C22 C23A C22 43(16) . . . 2 ?
C23A C22 C23A C22 15(4) 2 . . 2 ?
C24A C23 C23A C22 84(13) . . . . ?
C24 C23 C23A C22 58(12) . . . . ?
C22B C23 C23A C22 49(10) . . . . ?
C24A C23 C23A C22A 69(9) . . . . ?
C24 C23 C23A C22A 43(8) . . . . ?
C22 C23 C23A C22A -15(6) . . . . ?
C22B C23 C23A C22A 34(6) . . . . ?
C24 C23 C23A C24A -26(3) . . . . ?
C22 C23 C23A C24A -84(13) . . . . ?
C22B C23 C23A C24A -34(4) . . . . ?
C24A C23 C23A C22 56(7) . . . 2 ?
C24 C23 C23A C22 30(6) . . . 2 ?
C22 C23 C23A C22 -28(8) . . . 2 ?
C22B C23 C23A C22 21(4) . . . 2 ?
C22 C22A C23A C22 -106(21) 2 . . . ?
C23A C22A C23A C22 -95(21) 2 . . . ?
C22 C22A C23A C23 -35(8) 2 . . . ?
C22 C22A C23A C23 71(20) . . . . ?
C23A C22A C23A C23 -24(4) 2 . . . ?
C22 C22A C23A C24A -10(5) 2 . . . ?
C22 C22A C23A C24A 95(21) . . . . ?
C23A C22A C23A C24A -0.03(16) 2 . . . ?
C22 C22A C23A C22 106(21) . . . 2 ?
C23A C22A C23A C22 10(5) 2 . . 2 ?
C23A C23 C24A C24 -127(8) . . . . ?
C22 C23 C24A C24 -105(7) . . . . ?
C22B C23 C24A C24 -46(6) . . . . ?
C24 C23 C24A C23A 127(8) . . . . ?
C22 C23 C24A C23A 22(3) . . . . ?
C22B C23 C24A C23A 82(9) . . . . ?
C23A C23 C24A C22B -82(9) . . . . ?
C24 C23 C24A C22B 46(6) . . . . ?
C22 C23 C24A C22B -60(8) . . . . ?
C23A C23 C24A C22 -22(3) . . . . ?
C24 C23 C24A C22 105(7) . . . . ?
C22B C23 C24A C22 60(8) . . . . ?
C22B C24 C24A C23 99(7) . . . . ?
C24 C24 C24A C23 100(7) 2 . . . ?
C22B C24 C24A C23A 36(8) . . . . ?
C23 C24 C24A C23A -63(6) . . . . ?
C24 C24 C24A C23A 37(7) 2 . . . ?
C23 C24 C24A C22B -99(7) . . . . ?
C24 C24 C24A C22B 1.1(10) 2 . . . ?
C22B C24 C24A C22 34(7) . . . . ?
C23 C24 C24A C22 -65(7) . . . . ?
C24 C24 C24A C22 35(7) 2 . . . ?
C22 C23A C24A C23 -111(12) . . . . ?
C22A C23A C24A C23 -125(7) . . . . ?
C22 C23A C24A C23 -129(7) 2 . . . ?
C22 C23A C24A C24 -6(6) . . . . ?
C23 C23A C24A C24 105(10) . . . . ?
C22A C23A C24A C24 -21(5) . . . . ?
C22 C23A C24A C24 -24(5) 2 . . . ?
C22 C23A C24A C22B 15(7) . . . . ?
C23 C23A C24A C22B 126(7) . . . . ?
C22A C23A C24A C22B 0.0(3) . . . . ?
C22 C23A C24A C22B -3.8(18) 2 . . . ?
C23 C23A C24A C22 111(12) . . . . ?
C22A C23A C24A C22 -15(6) . . . . ?
C22 C23A C24A C22 -19(8) 2 . . . ?
C23A C22 C24A C23 53(10) . . . . ?
C22A C22 C24A C23 -158(8) . . . . ?
C22 C22 C24A C23 -153(7) 2 . . . ?
C23A C22 C24A C23 -146(6) 2 . . . ?
C23A C22 C24A C24 176(5) . . . . ?
C22A C22 C24A C24 -35(10) . . . . ?
C23 C22 C24A C24 123(9) . . . . ?
C22 C22 C24A C24 -30(9) 2 . . . ?
C23A C22 C24A C24 -23(6) 2 . . . ?
C22A C22 C24A C23A 149(13) . . . . ?
C23 C22 C24A C23A -53(10) . . . . ?
C22 C22 C24A C23A 154(11) 2 . . . ?
C23A C22 C24A C23A 161(8) 2 . . . ?
C23A C22 C24A C22B -167(6) . . . . ?
C22A C22 C24A C22B -17(8) . . . . ?
C23 C22 C24A C22B 141(7) . . . . ?
C22 C22 C24A C22B -13(6) 2 . . . ?
C23A C22 C24A C22B -5(2) 2 . . . ?
C24A C24 C22B C24A -41(8) . . . 2 ?
C23 C24 C22B C24A -22(6) . . . 2 ?
C24 C24 C22B C24A 158(5) 2 . . 2 ?
C23 C24 C22B C24A 19(4) . . . . ?
C24 C24 C22B C24A -161(4) 2 . . . ?
C24A C24 C22B C23 -19(4) . . . . ?
C24 C24 C22B C23 180(3) 2 . . . ?
C24A C24 C22B C23 -19(6) . . . 2 ?
C23 C24 C22B C23 0(6) . . . 2 ?
C24 C24 C22B C23 -180(3) 2 . . 2 ?
C23 C24A C22B C24 -115(9) . . . . ?
C23A C24A C22B C24 -158(5) . . . . ?
C22 C24A C22B C24 -154(6) . . . . ?
C23 C24A C22B C24 69(10) . . . 2 ?
C24 C24A C22B C24 -176(4) . . . 2 ?
C23A C24A C22B C24 26(5) . . . 2 ?
C22 C24A C22B C24 30(6) . . . 2 ?
C23 C24A C22B C24A 44(6) . . . 2 ?
C24 C24A C22B C24A 158(5) . . . 2 ?
C23A C24A C22B C24A -0.02(16) . . . 2 ?
C22 C24A C22B C24A 4(2) . . . 2 ?
C24 C24A C22B C23 115(9) . . . . ?
C23A C24A C22B C23 -44(6) . . . . ?
C22 C24A C22B C23 -39(5) . . . . ?
C23 C24A C22B C23 54(8) . . . 2 ?
C24 C24A C22B C23 169(4) . . . 2 ?
C23A C24A C22B C23 10(2) . . . 2 ?
C22 C24A C22B C23 14(4) . . . 2 ?
C24A C23 C22B C24 50(7) . . . . ?
C23A C23 C22B C24 164(5) . . . . ?
C22 C23 C22B C24 179(4) . . . . ?
C24A C23 C22B C24 -130(7) . . . 2 ?
C23A C23 C22B C24 -16(6) . . . 2 ?
C24 C23 C22B C24 180.0(5) . . . 2 ?
C22 C23 C22B C24 -1(5) . . . 2 ?
C24A C23 C22B C24A -141(6) . . . 2 ?
C23A C23 C22B C24A -27(5) . . . 2 ?
C24 C23 C22B C24A 169(3) . . . 2 ?
C22 C23 C22B C24A -12(3) . . . 2 ?
C23A C23 C22B C24A 113(10) . . . . ?
C24 C23 C22B C24A -50(7) . . . . ?
C22 C23 C22B C24A 129(8) . . . . ?
C24A C23 C22B C23 -130(7) . . . 2 ?
C23A C23 C22B C23 -16(3) . . . 2 ?
C24 C23 C22B C23 -180(3) . . . 2 ?
C22 C23 C22B C23 -1(2) . . . 2 ?
O1 C1 N1 C5 -0.3(13) . . . . ?
C2 C1 N1 C5 -178.7(8) . . . . ?
O1 C1 N1 C4 176.4(8) . . . . ?
C2 C1 N1 C4 -2.0(10) . . . . ?
C3 C4 N1 C1 11.1(11) . . . . ?
C3 C4 N1 C5 -172.0(8) . . . . ?
O2 C6 N2 C9 178.3(8) . . . . ?
C7 C6 N2 C9 -1.3(11) . . . . ?
O2 C6 N2 C10 0.0(13) . . . . ?
C7 C6 N2 C10 -179.5(8) . . . . ?
C8 C9 N2 C6 17.5(11) . . . . ?
C8 C9 N2 C10 -164.1(8) . . . . ?
O3 C11 N3 C15 0.7(14) . . . . ?
C12 C11 N3 C15 -177.7(9) . . . . ?
O3 C11 N3 C14 178.2(7) . . . . ?
C12 C11 N3 C14 -0.3(10) . . . . ?
C13 C14 N3 C11 14.7(11) . . . . ?
C13 C14 N3 C15 -167.7(9) . . . . ?
N1 C1 O1 Al1 167.2(5) . . . . ?
C2 C1 O1 Al1 -14.7(13) . . . . ?
O2 Al1 O1 C1 -49.0(8) 5_755 . . . ?
O2 Al1 O1 C1 131.0(8) . . . . ?
O3 Al1 O1 C1 -140.4(8) 5_755 . . . ?
O3 Al1 O1 C1 39.6(8) . . . . ?
N2 C6 O2 Al1 171.0(6) . . . . ?
C7 C6 O2 Al1 -9.6(13) . . . . ?
O1 Al1 O2 C6 38.7(8) . . . . ?
O1 Al1 O2 C6 -141.3(8) 5_755 . . . ?
O3 Al1 O2 C6 -49.5(8) 5_755 . . . ?
O3 Al1 O2 C6 130.5(8) . . . . ?
N3 C11 O3 Al1 169.7(6) . . . . ?
C12 C11 O3 Al1 -12.2(13) . . . . ?
O2 Al1 O3 C11 -140.4(8) 5_755 . . . ?
O2 Al1 O3 C11 39.6(8) . . . . ?
O1 Al1 O3 C11 130.9(8) . . . . ?
O1 Al1 O3 C11 -49.1(8) 5_755 . . . ?

_refine_diff_density_max         1.166
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_AlCl3_NMim
_database_code_depnum_ccdc_archive 'CCDC 1971448'
loop_
_audit_author_name
_audit_author_address
'Manish Mishra'
;University of Minnesota, Minneapolis, USA
United States of America
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H12 Al2 Cl6 N4'
_chemical_formula_weight         430.88

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.4788(2)
_cell_length_b                   11.2242(3)
_cell_length_c                   9.6038(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.3763(15)
_cell_angle_gamma                90
_cell_volume                     913.71(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19535
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      32.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      1.566
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker siemens'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_reflns_number            19535
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         32.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3312
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.2189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3312
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.28172(6) 0.22426(4) 0.43357(5) 0.05369(13) Uani 1 1 d . . . . .
Cl2 Cl 0.18976(6) -0.08309(4) 0.46519(5) 0.05686(14) Uani 1 1 d . . . . .
Cl3 Cl 0.06877(4) 0.08563(4) 0.16726(4) 0.03934(10) Uani 1 1 d . . . . .
Al Al 0.23884(5) 0.06009(4) 0.33004(4) 0.02838(10) Uani 1 1 d . . . . .
N1 N 0.64753(12) -0.07400(9) 0.19327(12) 0.0264(2) Uani 1 1 d . . . . .
N3 N 0.43142(12) 0.02041(9) 0.24675(11) 0.0264(2) Uani 1 1 d . . . . .
C2 C 0.51396(15) -0.08017(11) 0.26306(14) 0.0269(2) Uani 1 1 d . . . . .
H2 H 0.4820 -0.1466 0.3168 0.032 Uiso 1 1 calc R U . . .
C4 C 0.51895(16) 0.09299(11) 0.16110(15) 0.0300(3) Uani 1 1 d . . . . .
H4 H 0.4899 0.1707 0.1308 0.036 Uiso 1 1 calc R U . . .
C5 C 0.65264(15) 0.03478(12) 0.12774(15) 0.0296(3) Uani 1 1 d . . . . .
H5 H 0.7340 0.0635 0.0703 0.035 Uiso 1 1 calc R U . . .
C6 C 0.77095(17) -0.16521(13) 0.19191(17) 0.0381(3) Uani 1 1 d . . . . .
H6A H 0.8591 -0.1407 0.2532 0.057 Uiso 1 1 calc R U . . .
H6B H 0.8082 -0.1750 0.0968 0.057 Uiso 1 1 calc R U . . .
H6C H 0.7281 -0.2410 0.2248 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al 2.1211(6) . ?
Cl2 Al 2.1134(6) . ?
Cl3 Al 2.1207(5) . ?
Al N3 1.8887(11) . ?
N1 C2 1.3316(16) . ?
N1 C5 1.3747(16) . ?
N1 C6 1.4642(17) . ?
N3 C2 1.3356(16) . ?
N3 C4 1.3858(17) . ?
C4 C5 1.3535(19) . ?

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
N3 Al Cl2 105.41(4) . . ?
N3 Al Cl3 107.41(4) . . ?
Cl2 Al Cl3 114.52(3) . . ?
N3 Al Cl1 105.26(4) . . ?
Cl2 Al Cl1 114.01(3) . . ?
Cl3 Al Cl1 109.51(2) . . ?
C2 N1 C5 108.25(11) . . ?
C2 N1 C6 125.78(11) . . ?
C5 N1 C6 125.91(12) . . ?
C2 N3 C4 106.26(11) . . ?
C2 N3 Al 127.27(9) . . ?
C4 N3 Al 126.41(9) . . ?
N1 C2 N3 110.28(11) . . ?
C5 C4 N3 108.67(11) . . ?
C4 C5 N1 106.54(11) . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.054

