# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_lp_261118_01
_database_code_depnum_ccdc_archive 'CCDC 2016259'
loop_
_audit_author_name
_audit_author_address
'Joerg Wagler'
;Technische Universitaet Bergakademie Freiberg
Germany
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-11-13 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         'C20 H42 Al2 N4'
_chemical_formula_sum            'C20 H42 Al2 N4'
_chemical_formula_weight         392.53

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'

_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'

_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, 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                   12.5724(5)
_cell_length_b                   17.8509(8)
_cell_length_c                   20.6212(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4628.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    20696
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.19


_exptl_crystal_description       piece
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_process_details   XShape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28952
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.798
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4533
_reflns_number_gt                3403
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXS
_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)+(0.0422P)²+2.3353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4533
_refine_ls_number_parameters     478
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_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
Al1 Al 0.07346(15) 0.09925(9) 0.25917(9) 0.0329(3) Uani 0.6816(18) 1 d D . P A
1
HL1 H -0.0448(14) 0.1007(16) 0.2528(15) 0.042(8) Uiso 0.6816(18) 1 d D . P A 1
Al2 Al 0.16579(9) 0.14364(7) 0.14052(6) 0.0323(3) Uani 0.6816(18) 1 d D . P A 1
HL2 H 0.2825(15) 0.1484(17) 0.1282(14) 0.042(8) Uiso 0.6816(18) 1 d D . P A 1
N1 N 0.11716(18) 0.06772(15) 0.33725(12) 0.0367(6) Uani 0.6816(18) 1 d . . P A
1
C1 C 0.0389(2) 0.04730(17) 0.38648(14) 0.0415(7) Uani 0.6816(18) 1 d D . P A 1
H1A H -0.0332 0.0503 0.3675 0.050 Uiso 0.6816(18) 1 calc R U P A 1
H1B H 0.0427 0.0836 0.4227 0.050 Uiso 0.6816(18) 1 calc R U P A 1
C2 C 0.0572(10) -0.0312(6) 0.4127(3) 0.0534(8) Uani 0.6816(18) 1 d D . P A 1
H2A H 0.0488 -0.0680 0.3771 0.064 Uiso 0.6816(18) 1 calc R U P A 1
H2B H 0.0033 -0.0424 0.4463 0.064 Uiso 0.6816(18) 1 calc R U P A 1
C3 C 0.1678(8) -0.0384(7) 0.4417(4) 0.053(3) Uani 0.6816(18) 1 d D . P A 1
H3A H 0.1735 -0.0068 0.4810 0.064 Uiso 0.6816(18) 1 calc R U P A 1
H3B H 0.1812 -0.0911 0.4544 0.064 Uiso 0.6816(18) 1 calc R U P A 1
C4 C 0.2494(3) -0.0137(2) 0.39178(18) 0.0485(8) Uani 0.6816(18) 1 d D . P A 1
H4A H 0.3207 -0.0126 0.4121 0.058 Uiso 0.6816(18) 1 calc R U P A 1
H4B H 0.2513 -0.0505 0.3559 0.058 Uiso 0.6816(18) 1 calc R U P A 1
C5 C 0.2241(2) 0.0632(2) 0.36457(16) 0.0427(7) Uani 0.6816(18) 1 d D . P A 1
H5A H 0.2312 0.1009 0.3995 0.051 Uiso 0.6816(18) 1 calc R U P A 1
H5B H 0.2766 0.0756 0.3304 0.051 Uiso 0.6816(18) 1 calc R U P A 1
N2 N 0.1303(2) 0.04716(17) 0.18294(15) 0.0297(6) Uani 0.6816(18) 1 d . . P A 1
C6 C 0.0472(2) 0.00127(15) 0.15080(13) 0.0360(6) Uani 0.6816(18) 1 d D . P A 1
H6A H -0.0153 0.0333 0.1417 0.043 Uiso 0.6816(18) 1 calc R U P A 1
H6B H 0.0242 -0.0388 0.1809 0.043 Uiso 0.6816(18) 1 calc R U P A 1
C7 C 0.0847(5) -0.0341(3) 0.0880(2) 0.0466(12) Uani 0.6816(18) 1 d D . P A 1
H7A H 0.1043 0.0056 0.0566 0.056 Uiso 0.6816(18) 1 calc R U P A 1
H7B H 0.0265 -0.0642 0.0688 0.056 Uiso 0.6816(18) 1 calc R U P A 1
C8 C 0.1813(5) -0.0844(6) 0.1010(6) 0.051(3) Uani 0.6816(18) 1 d D . P A 1
H8A H 0.2085 -0.1051 0.0596 0.062 Uiso 0.6816(18) 1 calc R U P A 1
H8B H 0.1605 -0.1268 0.1293 0.062 Uiso 0.6816(18) 1 calc R U P A 1
C9 C 0.2684(3) -0.0371(2) 0.13430(18) 0.0439(9) Uani 0.6816(18) 1 d D . P A 1
H9A H 0.3295 -0.0696 0.1455 0.053 Uiso 0.6816(18) 1 calc R U P A 1
H9B H 0.2937 0.0020 0.1040 0.053 Uiso 0.6816(18) 1 calc R U P A 1
C10 C 0.2251(2) -0.00053(16) 0.19553(14) 0.0352(6) Uani 0.6816(18) 1 d D . P A
1
H10A H 0.2058 -0.0401 0.2271 0.042 Uiso 0.6816(18) 1 calc R U P A 1
H10B H 0.2817 0.0306 0.2153 0.042 Uiso 0.6816(18) 1 calc R U P A 1
N3 N 0.1283(3) 0.19334(18) 0.22269(16) 0.0292(7) Uani 0.6816(18) 1 d . . P A 1
C11 C 0.2261(2) 0.22727(17) 0.25158(17) 0.0407(7) Uani 0.6816(18) 1 d . . P A 1
H11A H 0.2549 0.2653 0.2213 0.049 Uiso 0.6816(18) 1 calc R U P A 1
H11B H 0.2807 0.1878 0.2570 0.049 Uiso 0.6816(18) 1 calc R U P A 1
C12 C 0.2051(3) 0.2634(2) 0.31595(18) 0.0494(8) Uani 0.6816(18) 1 d . . P A 1
H12A H 0.2708 0.2880 0.3315 0.059 Uiso 0.6816(18) 1 calc R U P A 1
H12B H 0.1852 0.2243 0.3479 0.059 Uiso 0.6816(18) 1 calc R U P A 1
C13 C 0.1169(7) 0.3206(3) 0.3116(3) 0.0449(13) Uani 0.6816(18) 1 d . . P A 1
H13A H 0.1414 0.3640 0.2856 0.054 Uiso 0.6816(18) 1 calc R U P A 1
H13B H 0.0992 0.3389 0.3556 0.054 Uiso 0.6816(18) 1 calc R U P A 1
C14 C 0.0181(3) 0.2871(2) 0.28042(19) 0.0450(8) Uani 0.6816(18) 1 d . . P A 1
H14A H -0.0122 0.2484 0.3093 0.054 Uiso 0.6816(18) 1 calc R U P A 1
H14B H -0.0360 0.3267 0.2743 0.054 Uiso 0.6816(18) 1 calc R U P A 1
C15 C 0.0452(2) 0.25295(16) 0.21633(14) 0.0402(7) Uani 0.6816(18) 1 d . . P A 1
H15A H 0.0713 0.2925 0.1867 0.048 Uiso 0.6816(18) 1 calc R U P A 1
H15B H -0.0198 0.2310 0.1970 0.048 Uiso 0.6816(18) 1 calc R U P A 1
N4 N 0.08284(18) 0.17040(14) 0.07396(11) 0.0348(5) Uani 0.6816(18) 1 d . . P A
1
C16 C -0.0329(2) 0.16707(16) 0.06924(14) 0.0374(6) Uani 0.6816(18) 1 d D . P A
1
H16A H -0.0625 0.1528 0.1120 0.045 Uiso 0.6816(18) 1 calc R U P A 1
H16B H -0.0529 0.1277 0.0377 0.045 Uiso 0.6816(18) 1 calc R U P A 1
C17 C -0.0822(3) 0.2415(2) 0.04801(17) 0.0448(8) Uani 0.6816(18) 1 d D . P A 1
H17A H -0.1596 0.2349 0.0415 0.054 Uiso 0.6816(18) 1 calc R U P A 1
H17B H -0.0718 0.2794 0.0825 0.054 Uiso 0.6816(18) 1 calc R U P A 1
C18 C -0.0316(8) 0.2693(5) -0.0148(3) 0.049(2) Uani 0.6816(18) 1 d D . P A 1
H18A H -0.0526 0.2361 -0.0510 0.059 Uiso 0.6816(18) 1 calc R U P A 1
H18B H -0.0576 0.3204 -0.0245 0.059 Uiso 0.6816(18) 1 calc R U P A 1
C19 C 0.0888(8) 0.2703(5) -0.0087(4) 0.0473(17) Uani 0.6816(18) 1 d D . P A 1
H19A H 0.1207 0.2837 -0.0510 0.057 Uiso 0.6816(18) 1 calc R U P A 1
H19B H 0.1102 0.3087 0.0234 0.057 Uiso 0.6816(18) 1 calc R U P A 1
C20 C 0.1297(2) 0.19419(16) 0.01272(14) 0.0421(7) Uani 0.6816(18) 1 d D . P A 1
H20A H 0.1131 0.1567 -0.0212 0.050 Uiso 0.6816(18) 1 calc R U P A 1
H20B H 0.2080 0.1965 0.0175 0.050 Uiso 0.6816(18) 1 calc R U P A 1
Al1A Al 0.0811(3) 0.0743(2) 0.24466(18) 0.0361(8) Uani 0.3184(18) 1 d D . P A 2
HL1A H -0.0348(19) 0.066(4) 0.231(3) 0.042(8) Uiso 0.3184(18) 1 d D . P A 2
Al2A Al 0.16090(19) 0.17620(18) 0.15564(12) 0.0355(6) Uani 0.3184(18) 1 d D . P
A 2
HL2A H 0.2769(18) 0.188(4) 0.144(3) 0.042(8) Uiso 0.3184(18) 1 d D . P A 2
N1A N 0.1306(4) 0.0191(3) 0.3118(2) 0.0394(13) Uani 0.3184(18) 1 d . . P A 2
C1A C 0.0647(6) -0.0396(4) 0.3392(3) 0.0514(17) Uani 0.3184(18) 1 d D . P A 2
H1A1 H 0.0978 -0.0887 0.3300 0.062 Uiso 0.3184(18) 1 calc R U P A 2
H1A2 H -0.0057 -0.0386 0.3178 0.062 Uiso 0.3184(18) 1 calc R U P A 2
C2A C 0.049(2) -0.0315(13) 0.4122(5) 0.0534(8) Uani 0.3184(18) 1 d D . P A 2
H2A1 H 0.0116 0.0157 0.4221 0.064 Uiso 0.3184(18) 1 calc R U P A 2
H2A2 H 0.0068 -0.0739 0.4291 0.064 Uiso 0.3184(18) 1 calc R U P A 2
C3A C 0.159(2) -0.0312(16) 0.4433(9) 0.061(7) Uani 0.3184(18) 1 d D . P A 2
H3A1 H 0.1915 -0.0813 0.4382 0.073 Uiso 0.3184(18) 1 calc R U P A 2
H3A2 H 0.1511 -0.0213 0.4903 0.073 Uiso 0.3184(18) 1 calc R U P A 2
C4A C 0.2328(6) 0.0272(5) 0.4142(3) 0.0511(18) Uani 0.3184(18) 1 d D . P A 2
H4A1 H 0.3051 0.0212 0.4324 0.061 Uiso 0.3184(18) 1 calc R U P A 2
H4A2 H 0.2069 0.0780 0.4251 0.061 Uiso 0.3184(18) 1 calc R U P A 2
C5A C 0.2361(5) 0.0175(4) 0.3408(3) 0.0446(16) Uani 0.3184(18) 1 d D . P A 2
H5A1 H 0.2799 0.0580 0.3216 0.054 Uiso 0.3184(18) 1 calc R U P A 2
H5A2 H 0.2706 -0.0309 0.3303 0.054 Uiso 0.3184(18) 1 calc R U P A 2
N2A N 0.1466(5) 0.0679(4) 0.1606(3) 0.0276(13) Uani 0.3184(18) 1 d . . P A 2
C6A C 0.0798(6) 0.0357(3) 0.1068(3) 0.0450(16) Uani 0.3184(18) 1 d D . P A 2
H6A1 H 0.0087 0.0596 0.1076 0.054 Uiso 0.3184(18) 1 calc R U P A 2
H6A2 H 0.1133 0.0478 0.0646 0.054 Uiso 0.3184(18) 1 calc R U P A 2
C7A C 0.0668(11) -0.0478(4) 0.1121(5) 0.048(3) Uani 0.3184(18) 1 d D . P A 2
H7A1 H 0.0212 -0.0664 0.0765 0.058 Uiso 0.3184(18) 1 calc R U P A 2
H7A2 H 0.0322 -0.0606 0.1538 0.058 Uiso 0.3184(18) 1 calc R U P A 2
C8A C 0.1767(14) -0.0849(15) 0.1085(14) 0.067(8) Uani 0.3184(18) 1 d D . P A 2
H8A1 H 0.2099 -0.0741 0.0659 0.080 Uiso 0.3184(18) 1 calc R U P A 2
H8A2 H 0.1694 -0.1399 0.1130 0.080 Uiso 0.3184(18) 1 calc R U P A 2
C9A C 0.2467(8) -0.0539(4) 0.1633(5) 0.052(2) Uani 0.3184(18) 1 d D . P A 2
H9A1 H 0.2157 -0.0676 0.2059 0.062 Uiso 0.3184(18) 1 calc R U P A 2
H9A2 H 0.3187 -0.0761 0.1606 0.062 Uiso 0.3184(18) 1 calc R U P A 2
C10A C 0.2541(5) 0.0296(3) 0.1577(3) 0.0432(15) Uani 0.3184(18) 1 d D . P A 2
H10C H 0.2891 0.0425 0.1162 0.052 Uiso 0.3184(18) 1 calc R U P A 2
H10D H 0.2992 0.0490 0.1933 0.052 Uiso 0.3184(18) 1 calc R U P A 2
N3A N 0.1114(6) 0.1787(4) 0.2466(3) 0.0267(14) Uani 0.3184(18) 1 d . . P A 2
C11A C 0.2012(4) 0.2071(3) 0.2892(3) 0.0303(13) Uani 0.3184(18) 1 d . . P A 2
H11C H 0.2662 0.1778 0.2798 0.036 Uiso 0.3184(18) 1 calc R U P A 2
H11D H 0.1823 0.1986 0.3352 0.036 Uiso 0.3184(18) 1 calc R U P A 2
C12A C 0.2252(5) 0.2918(3) 0.2790(4) 0.0372(14) Uani 0.3184(18) 1 d . . P A 2
H12C H 0.2495 0.3000 0.2338 0.045 Uiso 0.3184(18) 1 calc R U P A 2
H12D H 0.2833 0.3072 0.3085 0.045 Uiso 0.3184(18) 1 calc R U P A 2
C13A C 0.1245(14) 0.3412(8) 0.2923(8) 0.054(3) Uani 0.3184(18) 1 d . . P A 2
H13C H 0.1035 0.3376 0.3385 0.065 Uiso 0.3184(18) 1 calc R U P A 2
H13D H 0.1396 0.3944 0.2821 0.065 Uiso 0.3184(18) 1 calc R U P A 2
C14A C 0.0355(6) 0.3115(4) 0.2487(5) 0.0476(19) Uani 0.3184(18) 1 d . . P A 2
H14C H 0.0546 0.3199 0.2027 0.057 Uiso 0.3184(18) 1 calc R U P A 2
H14D H -0.0310 0.3394 0.2577 0.057 Uiso 0.3184(18) 1 calc R U P A 2
C15A C 0.0163(4) 0.2257(3) 0.2604(3) 0.0308(12) Uani 0.3184(18) 1 d . . P A 2
H15C H -0.0053 0.2180 0.3061 0.037 Uiso 0.3184(18) 1 calc R U P A 2
H15D H -0.0432 0.2088 0.2325 0.037 Uiso 0.3184(18) 1 calc R U P A 2
N4A N 0.0760(4) 0.2207(3) 0.0981(2) 0.0411(13) Uani 0.3184(18) 1 d . . P A 2
C16A C -0.0405(5) 0.2214(4) 0.0952(3) 0.0455(16) Uani 0.3184(18) 1 d D . P A 2
H16C H -0.0662 0.2721 0.1070 0.055 Uiso 0.3184(18) 1 calc R U P A 2
H16D H -0.0687 0.1858 0.1277 0.055 Uiso 0.3184(18) 1 calc R U P A 2
C17A C -0.0838(7) 0.2009(5) 0.0296(3) 0.0497(19) Uani 0.3184(18) 1 d D . P A 2
H17C H -0.1622 0.2059 0.0301 0.060 Uiso 0.3184(18) 1 calc R U P A 2
H17D H -0.0664 0.1479 0.0202 0.060 Uiso 0.3184(18) 1 calc R U P A 2
C18A C -0.0386(17) 0.2502(9) -0.0240(7) 0.041(3) Uani 0.3184(18) 1 d D . P A 2
H18C H -0.0586 0.2294 -0.0668 0.049 Uiso 0.3184(18) 1 calc R U P A 2
H18D H -0.0690 0.3012 -0.0206 0.049 Uiso 0.3184(18) 1 calc R U P A 2
C19A C 0.0818(18) 0.2544(13) -0.0188(7) 0.055(5) Uani 0.3184(18) 1 d D . P A 2
H19C H 0.1126 0.2055 -0.0313 0.065 Uiso 0.3184(18) 1 calc R U P A 2
H19D H 0.1086 0.2926 -0.0496 0.065 Uiso 0.3184(18) 1 calc R U P A 2
C20A C 0.1180(6) 0.2742(4) 0.0490(4) 0.0490(17) Uani 0.3184(18) 1 d D . P A 2
H20C H 0.1967 0.2739 0.0505 0.059 Uiso 0.3184(18) 1 calc R U P A 2
H20D H 0.0936 0.3254 0.0597 0.059 Uiso 0.3184(18) 1 calc R U 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
Al1 N1 1.792(3) . ?
Al1 N2 1.961(4) . ?
Al1 N3 1.965(4) . ?
Al1 Al2 2.822(2) . ?
Al1 HL1 1.493(18) . ?
Al2 N4 1.789(3) . ?
Al2 N3 1.970(4) . ?
Al2 N2 1.983(3) . ?
Al2 HL2 1.492(18) . ?
N1 C1 1.460(3) . ?
N1 C5 1.460(4) . ?
C1 C2 1.519(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N2 C6 1.484(4) . ?
N2 C10 1.488(4) . ?
C6 C7 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.544(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N3 C11 1.495(4) . ?
N3 C15 1.497(4) . ?
C11 C12 1.499(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.495(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N4 C20 1.457(3) . ?
N4 C16 1.459(3) . ?
C16 C17 1.531(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Al1A N1A 1.810(7) . ?
Al1A N3A 1.902(8) . ?
Al1A N2A 1.923(8) . ?
Al1A Al2A 2.772(5) . ?
Al1A HL1A 1.493(19) . ?
Al2A N4A 1.783(6) . ?
Al2A N2A 1.944(7) . ?
Al2A N3A 1.977(7) . ?
Al2A HL2A 1.491(19) . ?
N1A C1A 1.450(8) . ?
N1A C5A 1.455(8) . ?
C1A C2A 1.523(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.518(8) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.519(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.525(7) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
N2A C6A 1.506(9) . ?
N2A C10A 1.515(9) . ?
C6A C7A 1.505(7) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.533(8) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.537(8) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.499(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
N3A C15A 1.488(9) . ?
N3A C11A 1.518(9) . ?
C11A C12A 1.556(9) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.568(19) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.531(19) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.570(9) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
N4A C16A 1.466(8) . ?
N4A C20A 1.489(8) . ?
C16A C17A 1.504(7) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.523(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.519(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.512(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?

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 N2 117.36(15) . . ?
N1 Al1 N3 120.32(16) . . ?
N2 Al1 N3 88.32(15) . . ?
N1 Al1 Al2 137.83(12) . . ?
N2 Al1 Al2 44.62(9) . . ?
N3 Al1 Al2 44.26(11) . . ?
N1 Al1 HL1 113.0(12) . . ?
N2 Al1 HL1 107.5(12) . . ?
N3 Al1 HL1 107.5(11) . . ?
Al2 Al1 HL1 109.2(12) . . ?
N4 Al2 N3 113.59(14) . . ?
N4 Al2 N2 116.06(13) . . ?
N3 Al2 N2 87.58(13) . . ?
N4 Al2 Al1 120.03(10) . . ?
N3 Al2 Al1 44.12(9) . . ?
N2 Al2 Al1 44.01(10) . . ?
N4 Al2 HL2 115.3(11) . . ?
N3 Al2 HL2 110.8(12) . . ?
N2 Al2 HL2 110.3(11) . . ?
Al1 Al2 HL2 124.6(11) . . ?
C1 N1 C5 109.8(2) . . ?
C1 N1 Al1 119.78(19) . . ?
C5 N1 Al1 130.3(2) . . ?
N1 C1 C2 112.1(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 110.9(10) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 109.0(8) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 111.9(6) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C4 112.7(3) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 N2 C10 109.0(3) . . ?
C6 N2 Al1 111.3(2) . . ?
C10 N2 Al1 115.0(2) . . ?
C6 N2 Al2 116.2(2) . . ?
C10 N2 Al2 113.2(2) . . ?
Al1 N2 Al2 91.37(14) . . ?
N2 C6 C7 113.1(3) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 109.9(6) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 108.6(6) . . ?
C7 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 110.5(5) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C9 112.8(3) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 N3 C15 108.7(3) . . ?
C11 N3 Al1 118.8(2) . . ?
C15 N3 Al1 113.3(2) . . ?
C11 N3 Al2 109.2(2) . . ?
C15 N3 Al2 114.3(2) . . ?
Al1 N3 Al2 91.62(15) . . ?
N3 C11 C12 112.5(3) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.5(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.0(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.4(4) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 N3 111.8(3) . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
N3 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C20 N4 C16 111.0(2) . . ?
C20 N4 Al2 120.46(19) . . ?
C16 N4 Al2 128.43(19) . . ?
N4 C16 C17 112.8(2) . . ?
N4 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 110.8(5) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.4(8) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.6(8) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C19 112.0(4) . . ?
N4 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N4 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N1A Al1A N3A 116.6(3) . . ?
N1A Al1A N2A 120.7(3) . . ?
N3A Al1A N2A 89.5(3) . . ?
N1A Al1A Al2A 137.7(3) . . ?
N3A Al1A Al2A 45.5(2) . . ?
N2A Al1A Al2A 44.5(2) . . ?
N1A Al1A HL1A 115(2) . . ?
N3A Al1A HL1A 107(3) . . ?
N2A Al1A HL1A 104(3) . . ?
Al2A Al1A HL1A 107(2) . . ?
N4A Al2A N2A 115.0(3) . . ?
N4A Al2A N3A 115.6(3) . . ?
N2A Al2A N3A 86.7(3) . . ?
N4A Al2A Al1A 121.1(2) . . ?
N2A Al2A Al1A 43.9(2) . . ?
N3A Al2A Al1A 43.3(2) . . ?
N4A Al2A HL2A 115(2) . . ?
N2A Al2A HL2A 104(3) . . ?
N3A Al2A HL2A 117(2) . . ?
Al1A Al2A HL2A 123(2) . . ?
C1A N1A C5A 110.3(5) . . ?
C1A N1A Al1A 119.7(4) . . ?
C5A N1A Al1A 129.7(4) . . ?
N1A C1A C2A 112.9(11) . . ?
N1A C1A H1A1 109.0 . . ?
C2A C1A H1A1 109.0 . . ?
N1A C1A H1A2 109.0 . . ?
C2A C1A H1A2 109.0 . . ?
H1A1 C1A H1A2 107.8 . . ?
C3A C2A C1A 107.7(16) . . ?
C3A C2A H2A1 110.2 . . ?
C1A C2A H2A1 110.2 . . ?
C3A C2A H2A2 110.2 . . ?
C1A C2A H2A2 110.2 . . ?
H2A1 C2A H2A2 108.5 . . ?
C2A C3A C4A 112.9(19) . . ?
C2A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C2A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C3A C4A C5A 109.4(10) . . ?
C3A C4A H4A1 109.8 . . ?
C5A C4A H4A1 109.8 . . ?
C3A C4A H4A2 109.8 . . ?
C5A C4A H4A2 109.8 . . ?
H4A1 C4A H4A2 108.2 . . ?
N1A C5A C4A 112.3(6) . . ?
N1A C5A H5A1 109.1 . . ?
C4A C5A H5A1 109.1 . . ?
N1A C5A H5A2 109.1 . . ?
C4A C5A H5A2 109.1 . . ?
H5A1 C5A H5A2 107.9 . . ?
C6A N2A C10A 107.3(6) . . ?
C6A N2A Al1A 116.6(5) . . ?
C10A N2A Al1A 116.3(5) . . ?
C6A N2A Al2A 113.1(4) . . ?
C10A N2A Al2A 111.4(4) . . ?
Al1A N2A Al2A 91.6(3) . . ?
C7A C6A N2A 112.6(7) . . ?
C7A C6A H6A1 109.1 . . ?
N2A C6A H6A1 109.1 . . ?
C7A C6A H6A2 109.1 . . ?
N2A C6A H6A2 109.1 . . ?
H6A1 C6A H6A2 107.8 . . ?
C6A C7A C8A 109.1(14) . . ?
C6A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
C6A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
C7A C8A C9A 108.9(12) . . ?
C7A C8A H8A1 109.9 . . ?
C9A C8A H8A1 109.9 . . ?
C7A C8A H8A2 109.9 . . ?
C9A C8A H8A2 109.9 . . ?
H8A1 C8A H8A2 108.3 . . ?
C10A C9A C8A 109.7(13) . . ?
C10A C9A H9A1 109.7 . . ?
C8A C9A H9A1 109.7 . . ?
C10A C9A H9A2 109.7 . . ?
C8A C9A H9A2 109.7 . . ?
H9A1 C9A H9A2 108.2 . . ?
C9A C10A N2A 113.0(6) . . ?
C9A C10A H10C 109.0 . . ?
N2A C10A H10C 109.0 . . ?
C9A C10A H10D 109.0 . . ?
N2A C10A H10D 109.0 . . ?
H10C C10A H10D 107.8 . . ?
C15A N3A C11A 107.4(6) . . ?
C15A N3A Al1A 113.3(5) . . ?
C11A N3A Al1A 119.2(5) . . ?
C15A N3A Al2A 116.5(5) . . ?
C11A N3A Al2A 108.8(4) . . ?
Al1A N3A Al2A 91.2(3) . . ?
N3A C11A C12A 113.0(5) . . ?
N3A C11A H11C 109.0 . . ?
C12A C11A H11C 109.0 . . ?
N3A C11A H11D 109.0 . . ?
C12A C11A H11D 109.0 . . ?
H11C C11A H11D 107.8 . . ?
C11A C12A C13A 111.5(7) . . ?
C11A C12A H12C 109.3 . . ?
C13A C12A H12C 109.3 . . ?
C11A C12A H12D 109.3 . . ?
C13A C12A H12D 109.3 . . ?
H12C C12A H12D 108.0 . . ?
C14A C13A C12A 107.0(11) . . ?
C14A C13A H13C 110.3 . . ?
C12A C13A H13C 110.3 . . ?
C14A C13A H13D 110.3 . . ?
C12A C13A H13D 110.3 . . ?
H13C C13A H13D 108.6 . . ?
C13A C14A C15A 111.1(8) . . ?
C13A C14A H14C 109.4 . . ?
C15A C14A H14C 109.4 . . ?
C13A C14A H14D 109.4 . . ?
C15A C14A H14D 109.4 . . ?
H14C C14A H14D 108.0 . . ?
N3A C15A C14A 113.5(5) . . ?
N3A C15A H15C 108.9 . . ?
C14A C15A H15C 108.9 . . ?
N3A C15A H15D 108.9 . . ?
C14A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
C16A N4A C20A 108.8(5) . . ?
C16A N4A Al2A 129.0(4) . . ?
C20A N4A Al2A 121.7(4) . . ?
N4A C16A C17A 113.3(6) . . ?
N4A C16A H16C 108.9 . . ?
C17A C16A H16C 108.9 . . ?
N4A C16A H16D 108.9 . . ?
C17A C16A H16D 108.9 . . ?
H16C C16A H16D 107.7 . . ?
C16A C17A C18A 112.2(9) . . ?
C16A C17A H17C 109.2 . . ?
C18A C17A H17C 109.2 . . ?
C16A C17A H17D 109.2 . . ?
C18A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C19A C18A C17A 110.4(17) . . ?
C19A C18A H18C 109.6 . . ?
C17A C18A H18C 109.6 . . ?
C19A C18A H18D 109.6 . . ?
C17A C18A H18D 109.6 . . ?
H18C C18A H18D 108.1 . . ?
C20A C19A C18A 112.2(16) . . ?
C20A C19A H19C 109.2 . . ?
C18A C19A H19C 109.2 . . ?
C20A C19A H19D 109.2 . . ?
C18A C19A H19D 109.2 . . ?
H19C C19A H19D 107.9 . . ?
N4A C20A C19A 111.8(11) . . ?
N4A C20A H20C 109.3 . . ?
C19A C20A H20C 109.3 . . ?
N4A C20A H20D 109.3 . . ?
C19A C20A H20D 109.3 . . ?
H20C C20A H20D 107.9 . . ?

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
N2 Al1 N1 C1 -126.3(2) . . . . ?
N3 Al1 N1 C1 128.4(2) . . . . ?
Al2 Al1 N1 C1 -177.79(18) . . . . ?
N2 Al1 N1 C5 58.9(3) . . . . ?
N3 Al1 N1 C5 -46.4(4) . . . . ?
Al2 Al1 N1 C5 7.4(4) . . . . ?
C5 N1 C1 C2 -58.6(5) . . . . ?
Al1 N1 C1 C2 125.7(5) . . . . ?
N1 C1 C2 C3 58.3(7) . . . . ?
C1 C2 C3 C4 -53.6(10) . . . . ?
C2 C3 C4 C5 52.3(10) . . . . ?
C1 N1 C5 C4 57.0(4) . . . . ?
Al1 N1 C5 C4 -127.8(3) . . . . ?
C3 C4 C5 N1 -55.2(6) . . . . ?
C10 N2 C6 C7 -57.6(4) . . . . ?
Al1 N2 C6 C7 174.5(3) . . . . ?
Al2 N2 C6 C7 71.7(4) . . . . ?
N2 C6 C7 C8 59.0(6) . . . . ?
C6 C7 C8 C9 -56.2(10) . . . . ?
C7 C8 C9 C10 55.7(10) . . . . ?
C6 N2 C10 C9 56.4(3) . . . . ?
Al1 N2 C10 C9 -177.8(2) . . . . ?
Al2 N2 C10 C9 -74.6(3) . . . . ?
C8 C9 C10 N2 -57.1(6) . . . . ?
C15 N3 C11 C12 57.2(4) . . . . ?
Al1 N3 C11 C12 -74.4(3) . . . . ?
Al2 N3 C11 C12 -177.4(2) . . . . ?
N3 C11 C12 C13 -55.0(5) . . . . ?
C11 C12 C13 C14 52.3(5) . . . . ?
C12 C13 C14 C15 -54.0(5) . . . . ?
C13 C14 C15 N3 58.4(4) . . . . ?
C11 N3 C15 C14 -59.2(4) . . . . ?
Al1 N3 C15 C14 75.3(3) . . . . ?
Al2 N3 C15 C14 178.5(2) . . . . ?
N3 Al2 N4 C20 130.1(2) . . . . ?
N2 Al2 N4 C20 -130.6(2) . . . . ?
Al1 Al2 N4 C20 179.33(19) . . . . ?
N3 Al2 N4 C16 -55.0(3) . . . . ?
N2 Al2 N4 C16 44.3(3) . . . . ?
Al1 Al2 N4 C16 -5.7(3) . . . . ?
C20 N4 C16 C17 -56.5(3) . . . . ?
Al2 N4 C16 C17 128.2(3) . . . . ?
N4 C16 C17 C18 53.7(5) . . . . ?
C16 C17 C18 C19 -51.8(7) . . . . ?
C17 C18 C19 C20 53.8(8) . . . . ?
C16 N4 C20 C19 58.3(5) . . . . ?
Al2 N4 C20 C19 -126.0(4) . . . . ?
C18 C19 C20 N4 -57.4(6) . . . . ?
N3A Al1A N1A C1A 139.6(5) . . . . ?
N2A Al1A N1A C1A -113.7(6) . . . . ?
Al2A Al1A N1A C1A -168.3(4) . . . . ?
N3A Al1A N1A C5A -48.4(7) . . . . ?
N2A Al1A N1A C5A 58.3(7) . . . . ?
Al2A Al1A N1A C5A 3.7(8) . . . . ?
C5A N1A C1A C2A 60.7(12) . . . . ?
Al1A N1A C1A C2A -125.8(11) . . . . ?
N1A C1A C2A C3A -57.3(18) . . . . ?
C1A C2A C3A C4A 54(3) . . . . ?
C2A C3A C4A C5A -53(2) . . . . ?
C1A N1A C5A C4A -58.6(8) . . . . ?
Al1A N1A C5A C4A 128.8(6) . . . . ?
C3A C4A C5A N1A 54.5(16) . . . . ?
C10A N2A C6A C7A 58.4(8) . . . . ?
Al1A N2A C6A C7A -74.1(8) . . . . ?
Al2A N2A C6A C7A -178.4(6) . . . . ?
N2A C6A C7A C8A -60.7(13) . . . . ?
C6A C7A C8A C9A 58(2) . . . . ?
C7A C8A C9A C10A -57(2) . . . . ?
C8A C9A C10A N2A 58.6(14) . . . . ?
C6A N2A C10A C9A -57.4(8) . . . . ?
Al1A N2A C10A C9A 75.2(7) . . . . ?
Al2A N2A C10A C9A 178.3(6) . . . . ?
C15A N3A C11A C12A -56.7(6) . . . . ?
Al1A N3A C11A C12A 172.7(5) . . . . ?
Al2A N3A C11A C12A 70.2(6) . . . . ?
N3A C11A C12A C13A 58.0(10) . . . . ?
C11A C12A C13A C14A -55.4(10) . . . . ?
C12A C13A C14A C15A 55.6(10) . . . . ?
C11A N3A C15A C14A 57.5(7) . . . . ?
Al1A N3A C15A C14A -168.7(5) . . . . ?
Al2A N3A C15A C14A -64.7(7) . . . . ?
C13A C14A C15A N3A -60.4(10) . . . . ?
N2A Al2A N4A C16A 60.5(7) . . . . ?
N3A Al2A N4A C16A -38.4(7) . . . . ?
Al1A Al2A N4A C16A 10.8(7) . . . . ?
N2A Al2A N4A C20A -128.9(5) . . . . ?
N3A Al2A N4A C20A 132.2(5) . . . . ?
Al1A Al2A N4A C20A -178.6(4) . . . . ?
C20A N4A C16A C17A 58.4(8) . . . . ?
Al2A N4A C16A C17A -129.9(6) . . . . ?
N4A C16A C17A C18A -55.0(13) . . . . ?
C16A C17A C18A C19A 49.1(16) . . . . ?
C17A C18A C19A C20A -50(2) . . . . ?
C16A N4A C20A C19A -58.7(12) . . . . ?
Al2A N4A C20A C19A 128.9(10) . . . . ?
C18A C19A C20A N4A 56.3(18) . . . . ?

_refine_diff_density_max         0.196
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.036


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_lp_271118_01
_database_code_depnum_ccdc_archive 'CCDC 2016260'
loop_
_audit_author_name
_audit_author_address
'Joerg Wagler'
;Technische Universitaet Bergakademie Freiberg
Germany
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-11-13 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         'C30 H60 Al2 N6'
_chemical_formula_sum            'C30 H60 Al2 N6'
_chemical_formula_weight         558.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6112(9)
_cell_length_b                   8.8513(9)
_cell_length_c                   10.9777(10)
_cell_angle_alpha                95.138(8)
_cell_angle_beta                 90.659(8)
_cell_angle_gamma                108.065(8)
_cell_volume                     791.60(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9082
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.25


_exptl_crystal_description       piece
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_process_details   XShape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10488
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3419
_reflns_number_gt                2618
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXS
_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)+(0.0456P)²+0.4586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3419
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Al1 Al 0.45860(6) 0.92322(6) 0.37890(4) 0.02138(14) Uani 1 1 d . . . . .
N1 N 0.60643(17) 0.91682(18) 0.26380(13) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.25438(17) 0.80546(18) 0.32345(13) 0.0247(3) Uani 1 1 d . . . . .
N3 N 0.47377(17) 1.13413(17) 0.46195(13) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.7636(2) 1.0307(2) 0.24167(17) 0.0317(4) Uani 1 1 d . . . . .
H1A H 0.8518 0.9962 0.2771 0.038 Uiso 1 1 calc R U . . .
H1B H 0.7705 1.1364 0.2837 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7901(3) 1.0464(3) 0.10568(18) 0.0386(5) Uani 1 1 d . . . . .
H2A H 0.7073 1.0889 0.0711 0.046 Uiso 1 1 calc R U . . .
H2B H 0.8996 1.1227 0.0950 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7769(3) 0.8853(3) 0.03770(18) 0.0380(5) Uani 1 1 d . . . . .
H3A H 0.8705 0.8510 0.0628 0.046 Uiso 1 1 calc R U . . .
H3B H 0.7809 0.8949 -0.0515 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6177(3) 0.7611(3) 0.06539(18) 0.0398(5) Uani 1 1 d . . . . .
H4A H 0.6174 0.6542 0.0298 0.048 Uiso 1 1 calc R U . . .
H4B H 0.5246 0.7853 0.0273 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5977(2) 0.7600(2) 0.20322(17) 0.0321(4) Uani 1 1 d . . . . .
H5A H 0.4910 0.6822 0.2187 0.038 Uiso 1 1 calc R U . . .
H5B H 0.6845 0.7240 0.2394 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1036(2) 0.7493(2) 0.38743(16) 0.0290(4) Uani 1 1 d . . . . .
H6A H 0.0320 0.8140 0.3698 0.035 Uiso 1 1 calc R U . . .
H6B H 0.1290 0.7645 0.4767 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0123(2) 0.5731(2) 0.34967(18) 0.0360(5) Uani 1 1 d . . . . .
H7A H 0.0790 0.5070 0.3746 0.043 Uiso 1 1 calc R U . . .
H7B H -0.0920 0.5411 0.3922 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0228(2) 0.5431(2) 0.21128(18) 0.0370(5) Uani 1 1 d . . . . .
H8A H -0.0666 0.4268 0.1874 0.044 Uiso 1 1 calc R U . . .
H8B H -0.1065 0.5921 0.1884 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1326(2) 0.6136(2) 0.14284(17) 0.0332(4) Uani 1 1 d . . . . .
H9A H 0.2087 0.5514 0.1534 0.040 Uiso 1 1 calc R U . . .
H9B H 0.1049 0.6069 0.0543 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2149(2) 0.7871(2) 0.19138(15) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.3166 0.8300 0.1475 0.032 Uiso 1 1 calc R U . . .
H10B H 0.1415 0.8502 0.1746 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3079(2) 1.1565(2) 0.47384(16) 0.0275(4) Uani 1 1 d . . . . .
H11A H 0.3165 1.2475 0.5358 0.033 Uiso 1 1 calc R U . . .
H11B H 0.2315 1.0597 0.5037 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2377(2) 1.1875(2) 0.35382(17) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.2153 1.0911 0.2949 0.038 Uiso 1 1 calc R U . . .
H12B H 0.1327 1.2085 0.3688 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3541(3) 1.3289(2) 0.29848(18) 0.0341(4) Uani 1 1 d . . . . .
H13A H 0.3597 1.4289 0.3493 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3125 1.3356 0.2153 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5244(2) 1.3116(2) 0.29134(17) 0.0330(4) Uani 1 1 d . . . . .
H14A H 0.5221 1.2211 0.2306 0.040 Uiso 1 1 calc R U . . .
H14B H 0.6014 1.4099 0.2640 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5828(2) 1.2826(2) 0.41598(16) 0.0272(4) Uani 1 1 d . . . . .
H15A H 0.6947 1.2745 0.4100 0.033 Uiso 1 1 calc R U . . .
H15B H 0.5879 1.3750 0.4756 0.033 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
Al1 N2 1.8095(15) . ?
Al1 N1 1.8135(15) . ?
Al1 N3 1.9684(16) . ?
Al1 N3 1.9920(15) 2_676 ?
Al1 Al1 2.8519(10) 2_676 ?
N1 C1 1.453(2) . ?
N1 C5 1.465(2) . ?
N2 C6 1.453(2) . ?
N2 C10 1.468(2) . ?
N3 C15 1.492(2) . ?
N3 C11 1.507(2) . ?
N3 Al1 1.9920(15) 2_676 ?
C1 C2 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.529(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.529(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
N2 Al1 N1 110.84(7) . . ?
N2 Al1 N3 114.27(7) . . ?
N1 Al1 N3 117.02(7) . . ?
N2 Al1 N3 114.11(7) . 2_676 ?
N1 Al1 N3 110.96(7) . 2_676 ?
N3 Al1 N3 87.87(6) . 2_676 ?
N2 Al1 Al1 124.68(5) . 2_676 ?
N1 Al1 Al1 124.29(6) . 2_676 ?
N3 Al1 Al1 44.27(4) . 2_676 ?
N3 Al1 Al1 43.61(4) 2_676 2_676 ?
C1 N1 C5 108.99(14) . . ?
C1 N1 Al1 131.17(12) . . ?
C5 N1 Al1 117.31(11) . . ?
C6 N2 C10 108.77(13) . . ?
C6 N2 Al1 131.08(12) . . ?
C10 N2 Al1 118.70(11) . . ?
C15 N3 C11 106.50(14) . . ?
C15 N3 Al1 120.40(11) . . ?
C11 N3 Al1 111.72(11) . . ?
C15 N3 Al1 116.69(11) . 2_676 ?
C11 N3 Al1 108.69(10) . 2_676 ?
Al1 N3 Al1 92.13(6) . 2_676 ?
N1 C1 C2 112.39(15) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 110.55(17) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 110.41(16) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.63(17) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C4 112.82(16) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C7 112.07(16) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 110.88(16) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 110.77(16) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.22(16) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C9 112.24(15) . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C12 113.17(14) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 111.78(16) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 110.61(16) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 110.29(16) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C14 112.53(15) . . ?
N3 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?

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
N2 Al1 N1 C1 152.63(16) . . . . ?
N3 Al1 N1 C1 19.18(19) . . . . ?
N3 Al1 N1 C1 -79.50(17) 2_676 . . . ?
Al1 Al1 N1 C1 -32.12(19) 2_676 . . . ?
N2 Al1 N1 C5 -47.63(15) . . . . ?
N3 Al1 N1 C5 178.92(12) . . . . ?
N3 Al1 N1 C5 80.24(14) 2_676 . . . ?
Al1 Al1 N1 C5 127.61(12) 2_676 . . . ?
N1 Al1 N2 C6 166.55(16) . . . . ?
N3 Al1 N2 C6 -58.63(18) . . . . ?
N3 Al1 N2 C6 40.41(18) 2_676 . . . ?
Al1 Al1 N2 C6 -8.67(19) 2_676 . . . ?
N1 Al1 N2 C10 -28.87(15) . . . . ?
N3 Al1 N2 C10 105.94(13) . . . . ?
N3 Al1 N2 C10 -155.02(12) 2_676 . . . ?
Al1 Al1 N2 C10 155.91(11) 2_676 . . . ?
C5 N1 C1 C2 59.8(2) . . . . ?
Al1 N1 C1 C2 -139.24(15) . . . . ?
N1 C1 C2 C3 -57.6(2) . . . . ?
C1 C2 C3 C4 52.4(2) . . . . ?
C2 C3 C4 C5 -51.6(2) . . . . ?
C1 N1 C5 C4 -59.1(2) . . . . ?
Al1 N1 C5 C4 136.94(14) . . . . ?
C3 C4 C5 N1 55.9(2) . . . . ?
C10 N2 C6 C7 60.63(19) . . . . ?
Al1 N2 C6 C7 -133.64(16) . . . . ?
N2 C6 C7 C8 -56.4(2) . . . . ?
C6 C7 C8 C9 50.7(2) . . . . ?
C7 C8 C9 C10 -51.2(2) . . . . ?
C6 N2 C10 C9 -61.6(2) . . . . ?
Al1 N2 C10 C9 130.62(14) . . . . ?
C8 C9 C10 N2 57.4(2) . . . . ?
C15 N3 C11 C12 58.23(18) . . . . ?
Al1 N3 C11 C12 -75.09(16) . . . . ?
Al1 N3 C11 C12 -175.28(12) 2_676 . . . ?
N3 C11 C12 C13 -55.1(2) . . . . ?
C11 C12 C13 C14 50.8(2) . . . . ?
C12 C13 C14 C15 -52.9(2) . . . . ?
C11 N3 C15 C14 -61.04(18) . . . . ?
Al1 N3 C15 C14 67.37(18) . . . . ?
Al1 N3 C15 C14 177.43(12) 2_676 . . . ?
C13 C14 C15 N3 60.3(2) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051


_chemical_properties_physical    Moisture-sensitive,Hygroscopic
