# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1992424'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla La Mancha
Spain
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H35 Al N6'
_chemical_formula_sum            'C20 H35 Al N6'
_chemical_formula_weight         386.52

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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   18.8949(6)
_cell_length_b                   10.1078(4)
_cell_length_c                   23.9918(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4582.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4273
_cell_measurement_theta_min      2.438
_cell_measurement_theta_max      21.358

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55093
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         25.350
_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 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             7935
_reflns_number_gt                6122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.893

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0520P)²+0.5682P] 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_abs_structure_details 
;
 Flack x determined using 2314 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.08(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.66696(6) 0.71143(12) 0.62855(5) 0.0232(3) Uani 1 1 d . . . . .
Al2 Al 0.57135(6) 0.55337(13) 0.32193(5) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.55158(18) 0.9342(4) 0.61618(17) 0.0204(9) Uani 1 1 d . . . . .
C2 C 0.6202(2) 0.9749(4) 0.62166(16) 0.0207(8) Uani 1 1 d . . . . .
C3 C 0.5328(2) 0.5970(5) 0.58209(19) 0.0315(11) Uani 1 1 d . . . . .
C4 C 0.4740(2) 0.6457(5) 0.55481(18) 0.0349(11) Uani 1 1 d . . . . .
H4 H 0.4396 0.5952 0.5354 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4745(2) 0.7810(5) 0.56099(17) 0.0301(11) Uani 1 1 d . . . . .
C6 C 0.5572(3) 0.4569(5) 0.5874(3) 0.0503(14) Uani 1 1 d . . . . .
H6A H 0.5790 0.4438 0.6240 0.075 Uiso 1 1 calc R U . . .
H6B H 0.5920 0.4378 0.5581 0.075 Uiso 1 1 calc R U . . .
H6C H 0.5166 0.3972 0.5834 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4247(2) 0.8835(5) 0.54065(19) 0.0410(13) Uani 1 1 d . . . . .
H7A H 0.4516 0.9583 0.5255 0.062 Uiso 1 1 calc R U . . .
H7B H 0.3951 0.9141 0.5716 0.062 Uiso 1 1 calc R U . . .
H7C H 0.3946 0.8460 0.5114 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4493(2) 0.9620(4) 0.68047(17) 0.0271(10) Uani 1 1 d . . . . .
C9 C 0.4011(2) 1.0621(5) 0.68804(19) 0.0330(10) Uani 1 1 d . . . . .
H9 H 0.3626 1.0626 0.7135 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4198(2) 1.1631(5) 0.65092(19) 0.0323(11) Uani 1 1 d . . . . .
C11 C 0.4567(2) 0.8305(5) 0.70708(19) 0.0341(11) Uani 1 1 d . . . . .
H11A H 0.5070 0.8099 0.7119 0.051 Uiso 1 1 calc R U . . .
H11B H 0.4347 0.7631 0.6834 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4333 0.8314 0.7435 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3867(2) 1.2947(5) 0.6429(2) 0.0438(13) Uani 1 1 d . . . . .
H12A H 0.3945 1.3244 0.6045 0.066 Uiso 1 1 calc R U . . .
H12B H 0.4079 1.3583 0.6688 0.066 Uiso 1 1 calc R U . . .
H12C H 0.3358 1.2883 0.6501 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6708(2) 1.1320(4) 0.69002(17) 0.0253(9) Uani 1 1 d . . . . .
H13 H 0.7171 1.0841 0.6884 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6298(3) 1.0804(5) 0.73975(19) 0.0425(12) Uani 1 1 d . . . . .
H14A H 0.6212 0.9854 0.7351 0.064 Uiso 1 1 calc R U . . .
H14B H 0.5845 1.1270 0.7425 0.064 Uiso 1 1 calc R U . . .
H14C H 0.6573 1.0953 0.7738 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6859(3) 1.2776(5) 0.6944(2) 0.0405(12) Uani 1 1 d . . . . .
H15A H 0.6414 1.3259 0.6995 0.061 Uiso 1 1 calc R U . . .
H15B H 0.7091 1.3080 0.6602 0.061 Uiso 1 1 calc R U . . .
H15C H 0.7170 1.2940 0.7264 0.061 Uiso 1 1 calc R U . . .
C16 C 0.74432(19) 0.9505(4) 0.59522(17) 0.0241(9) Uani 1 1 d . . . . .
H16 H 0.7423 1.0481 0.6017 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7564(2) 0.9266(5) 0.53295(18) 0.0363(12) Uani 1 1 d . . . . .
H17A H 0.7173 0.9655 0.5117 0.054 Uiso 1 1 calc R U . . .
H17B H 0.7585 0.8313 0.5257 0.054 Uiso 1 1 calc R U . . .
H17C H 0.8011 0.9678 0.5216 0.054 Uiso 1 1 calc R U . . .
C18 C 0.80418(19) 0.8940(4) 0.63016(19) 0.0304(10) Uani 1 1 d . . . . .
H18A H 0.8064 0.7979 0.6249 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7956 0.9137 0.6696 0.046 Uiso 1 1 calc R U . . .
H18C H 0.8491 0.9339 0.6185 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6744(2) 0.6689(5) 0.70800(19) 0.0354(11) Uani 1 1 d . . . . .
H19A H 0.6598 0.7456 0.7301 0.053 Uiso 1 1 calc R U . . .
H19B H 0.7235 0.6461 0.7170 0.053 Uiso 1 1 calc R U . . .
H19C H 0.6436 0.5936 0.7166 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7202(2) 0.5927(5) 0.5792(2) 0.0366(12) Uani 1 1 d . . . . .
H20A H 0.7709 0.6112 0.5827 0.055 Uiso 1 1 calc R U . . .
H20B H 0.7053 0.6069 0.5406 0.055 Uiso 1 1 calc R U . . .
H20C H 0.7110 0.5006 0.5898 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4855(2) 0.4114(4) 0.41288(17) 0.0223(9) Uani 1 1 d . . . . .
C22 C 0.4742(2) 0.5431(4) 0.40577(16) 0.0216(9) Uani 1 1 d . . . . .
C23 C 0.6476(2) 0.2993(5) 0.35911(19) 0.0383(12) Uani 1 1 d . . . . .
C24 C 0.6427(3) 0.2148(5) 0.40392(19) 0.0387(12) Uani 1 1 d . . . . .
H24 H 0.6752 0.1467 0.4134 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5819(2) 0.2474(4) 0.43241(18) 0.0306(10) Uani 1 1 d . . . . .
C26 C 0.7042(3) 0.3065(6) 0.3151(2) 0.0540(15) Uani 1 1 d . . . . .
H26A H 0.7359 0.3810 0.3231 0.081 Uiso 1 1 calc R U . . .
H26B H 0.6822 0.3193 0.2785 0.081 Uiso 1 1 calc R U . . .
H26C H 0.7315 0.2240 0.3150 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5504(3) 0.1861(5) 0.48285(19) 0.0388(12) Uani 1 1 d . . . . .
H27A H 0.5155 0.1195 0.4716 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5272 0.2544 0.5053 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5877 0.1438 0.5049 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4068(2) 0.2210(4) 0.39130(18) 0.0308(11) Uani 1 1 d . . . . .
C29 C 0.3525(2) 0.1615(4) 0.4199(2) 0.0353(11) Uani 1 1 d . . . . .
H29 H 0.3256 0.0870 0.4083 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3444(2) 0.2319(4) 0.46951(19) 0.0308(10) Uani 1 1 d . . . . .
C31 C 0.4392(3) 0.1940(5) 0.33608(18) 0.0394(12) Uani 1 1 d . . . . .
H31A H 0.4877 0.1621 0.3412 0.059 Uiso 1 1 calc R U . . .
H31B H 0.4398 0.2756 0.3140 0.059 Uiso 1 1 calc R U . . .
H31C H 0.4114 0.1265 0.3166 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2923(3) 0.2076(5) 0.5148(2) 0.0438(13) Uani 1 1 d . . . . .
H32A H 0.2802 0.2917 0.5328 0.066 Uiso 1 1 calc R U . . .
H32B H 0.3128 0.1474 0.5424 0.066 Uiso 1 1 calc R U . . .
H32C H 0.2494 0.1678 0.4990 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3653(2) 0.6611(4) 0.37814(17) 0.0260(10) Uani 1 1 d . . . . .
H33 H 0.3973 0.6874 0.3468 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3111(2) 0.5640(5) 0.3554(2) 0.0425(13) Uani 1 1 d . . . . .
H34A H 0.2793 0.5364 0.3855 0.064 Uiso 1 1 calc R U . . .
H34B H 0.3355 0.4863 0.3403 0.064 Uiso 1 1 calc R U . . .
H34C H 0.2836 0.6067 0.3258 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3311(2) 0.7846(5) 0.4008(2) 0.0371(11) Uani 1 1 d . . . . .
H35A H 0.3678 0.8460 0.4136 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3002 0.7613 0.4322 0.056 Uiso 1 1 calc R U . . .
H35C H 0.3029 0.8267 0.3715 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5316(2) 0.7589(4) 0.40716(18) 0.0288(10) Uani 1 1 d . . . . .
H36 H 0.4902 0.7746 0.4323 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5303(3) 0.8650(5) 0.3616(2) 0.0452(13) Uani 1 1 d . . . . .
H37A H 0.4851 0.8609 0.3416 0.068 Uiso 1 1 calc R U . . .
H37B H 0.5692 0.8493 0.3354 0.068 Uiso 1 1 calc R U . . .
H37C H 0.5358 0.9525 0.3786 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5986(2) 0.7688(5) 0.4422(2) 0.0390(12) Uani 1 1 d . . . . .
H38A H 0.6402 0.7604 0.4180 0.058 Uiso 1 1 calc R U . . .
H38B H 0.5990 0.6977 0.4700 0.058 Uiso 1 1 calc R U . . .
H38C H 0.5998 0.8546 0.4612 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5063(2) 0.5247(5) 0.26001(18) 0.0331(11) Uani 1 1 d . . . . .
H39A H 0.4974 0.6089 0.2410 0.050 Uiso 1 1 calc R U . . .
H39B H 0.4616 0.4891 0.2742 0.050 Uiso 1 1 calc R U . . .
H39C H 0.5272 0.4616 0.2337 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6618(2) 0.6350(6) 0.3014(2) 0.0450(14) Uani 1 1 d . . . . .
H40A H 0.6938 0.6334 0.3335 0.068 Uiso 1 1 calc R U . . .
H40B H 0.6537 0.7268 0.2899 0.068 Uiso 1 1 calc R U . . .
H40C H 0.6831 0.5856 0.2705 0.068 Uiso 1 1 calc R U . . .
N1 N 0.56832(16) 0.6974(3) 0.60535(14) 0.0244(8) Uani 1 1 d . . . . .
N2 N 0.53251(16) 0.8113(3) 0.59211(13) 0.0229(8) Uani 1 1 d . . . . .
N3 N 0.49393(16) 1.0044(3) 0.63984(13) 0.0226(8) Uani 1 1 d . . . . .
N4 N 0.47584(17) 1.1286(3) 0.62017(15) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.67592(15) 0.8925(3) 0.61252(13) 0.0208(8) Uani 1 1 d . . . . .
N6 N 0.63257(16) 1.1064(3) 0.63750(14) 0.0222(7) Uani 1 1 d . . . . .
H6 H 0.6178 1.1723 0.6165 0.027 Uiso 1 1 calc R U . . .
N7 N 0.59253(17) 0.3832(4) 0.35875(15) 0.0294(9) Uani 1 1 d . . . . .
N8 N 0.55232(17) 0.3502(3) 0.40487(14) 0.0256(8) Uani 1 1 d . . . . .
N9 N 0.42984(17) 0.3213(3) 0.42425(14) 0.0238(8) Uani 1 1 d . . . . .
N10 N 0.39193(17) 0.3286(3) 0.47320(14) 0.0269(8) Uani 1 1 d . . . . .
N11 N 0.52458(17) 0.6243(3) 0.38359(13) 0.0240(8) Uani 1 1 d . . . . .
N12 N 0.40909(16) 0.5959(3) 0.42161(13) 0.0221(8) Uani 1 1 d . . . . .
H12 H 0.3943 0.5908 0.4563 0.027 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 N5 1.878(3) . ?
Al1 N1 1.950(3) . ?
Al1 C19 1.959(5) . ?
Al1 C20 1.963(4) . ?
Al2 N11 1.866(4) . ?
Al2 C39 1.950(4) . ?
Al2 C40 1.961(5) . ?
Al2 N7 1.975(4) . ?
C1 C2 1.367(5) . ?
C1 N2 1.417(5) . ?
C1 N3 1.418(5) . ?
C2 N5 1.360(5) . ?
C2 N6 1.402(5) . ?
C3 N1 1.339(5) . ?
C3 C4 1.381(7) . ?
C3 C6 1.494(7) . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 N2 1.361(5) . ?
C5 C7 1.481(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.358(5) . ?
C8 C9 1.372(6) . ?
C8 C11 1.482(6) . ?
C9 C10 1.400(6) . ?
C9 H9 0.9500 . ?
C10 N4 1.336(5) . ?
C10 C12 1.483(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N6 1.475(5) . ?
C13 C15 1.504(6) . ?
C13 C14 1.515(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N5 1.478(5) . ?
C16 C18 1.519(6) . ?
C16 C17 1.530(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.359(6) . ?
C21 N8 1.418(5) . ?
C21 N9 1.418(5) . ?
C22 N11 1.365(5) . ?
C22 N12 1.394(5) . ?
C23 N7 1.342(6) . ?
C23 C24 1.376(7) . ?
C23 C26 1.506(7) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 N8 1.352(5) . ?
C25 C27 1.485(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N9 1.358(5) . ?
C28 C29 1.374(6) . ?
C28 C31 1.485(6) . ?
C29 C30 1.394(7) . ?
C29 H29 0.9500 . ?
C30 N10 1.331(5) . ?
C30 C32 1.487(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N12 1.485(5) . ?
C33 C35 1.508(6) . ?
C33 C34 1.519(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N11 1.479(5) . ?
C36 C38 1.525(6) . ?
C36 C37 1.532(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 N2 1.372(5) . ?
N3 N4 1.384(5) . ?
N6 H6 0.8800 . ?
N7 N8 1.383(5) . ?
N9 N10 1.378(5) . ?
N12 H12 0.8800 . ?

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
N5 Al1 N1 95.65(14) . . ?
N5 Al1 C19 114.00(18) . . ?
N1 Al1 C19 109.29(18) . . ?
N5 Al1 C20 115.24(18) . . ?
N1 Al1 C20 105.86(18) . . ?
C19 Al1 C20 114.5(2) . . ?
N11 Al2 C39 111.26(18) . . ?
N11 Al2 C40 116.8(2) . . ?
C39 Al2 C40 114.9(2) . . ?
N11 Al2 N7 94.36(16) . . ?
C39 Al2 N7 109.81(19) . . ?
C40 Al2 N7 107.6(2) . . ?
C2 C1 N2 123.0(3) . . ?
C2 C1 N3 122.7(4) . . ?
N2 C1 N3 114.0(3) . . ?
N5 C2 C1 122.3(4) . . ?
N5 C2 N6 119.7(3) . . ?
C1 C2 N6 118.0(3) . . ?
N1 C3 C4 109.3(4) . . ?
N1 C3 C6 121.9(4) . . ?
C4 C3 C6 128.8(4) . . ?
C5 C4 C3 107.4(4) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
N2 C5 C4 106.7(4) . . ?
N2 C5 C7 122.3(4) . . ?
C4 C5 C7 131.0(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 105.9(4) . . ?
N3 C8 C11 122.3(4) . . ?
C9 C8 C11 131.8(4) . . ?
C8 C9 C10 106.6(4) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
N4 C10 C9 111.2(4) . . ?
N4 C10 C12 119.8(4) . . ?
C9 C10 C12 129.0(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C15 108.9(3) . . ?
N6 C13 C14 111.2(3) . . ?
C15 C13 C14 112.3(4) . . ?
N6 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C18 110.3(3) . . ?
N5 C16 C17 110.0(3) . . ?
C18 C16 C17 111.6(4) . . ?
N5 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 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 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al1 C20 H20A 109.5 . . ?
Al1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N8 123.4(4) . . ?
C22 C21 N9 122.4(3) . . ?
N8 C21 N9 114.0(3) . . ?
C21 C22 N11 121.9(4) . . ?
C21 C22 N12 118.7(3) . . ?
N11 C22 N12 119.4(4) . . ?
N7 C23 C24 110.2(4) . . ?
N7 C23 C26 121.1(4) . . ?
C24 C23 C26 128.7(4) . . ?
C23 C24 C25 107.1(4) . . ?
C23 C24 H24 126.4 . . ?
C25 C24 H24 126.4 . . ?
N8 C25 C24 106.7(4) . . ?
N8 C25 C27 123.6(4) . . ?
C24 C25 C27 129.7(4) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 C29 106.0(4) . . ?
N9 C28 C31 121.6(4) . . ?
C29 C28 C31 132.4(4) . . ?
C28 C29 C30 106.5(4) . . ?
C28 C29 H29 126.7 . . ?
C30 C29 H29 126.7 . . ?
N10 C30 C29 111.0(4) . . ?
N10 C30 C32 121.3(4) . . ?
C29 C30 C32 127.7(4) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 C35 110.7(3) . . ?
N12 C33 C34 109.9(4) . . ?
C35 C33 C34 112.0(4) . . ?
N12 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 C38 110.2(4) . . ?
N11 C36 C37 111.7(4) . . ?
C38 C36 C37 111.2(4) . . ?
N11 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Al2 C39 H39A 109.5 . . ?
Al2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Al2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Al2 C40 H40A 109.5 . . ?
Al2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Al2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C3 N1 N2 107.0(3) . . ?
C3 N1 Al1 130.8(3) . . ?
N2 N1 Al1 118.4(2) . . ?
C5 N2 N1 109.6(3) . . ?
C5 N2 C1 128.7(4) . . ?
N1 N2 C1 121.0(3) . . ?
C8 N3 N4 112.2(3) . . ?
C8 N3 C1 127.3(3) . . ?
N4 N3 C1 120.4(3) . . ?
C10 N4 N3 104.1(3) . . ?
C2 N5 C16 118.6(3) . . ?
C2 N5 Al1 119.6(2) . . ?
C16 N5 Al1 121.5(2) . . ?
C2 N6 C13 118.6(3) . . ?
C2 N6 H6 120.7 . . ?
C13 N6 H6 120.7 . . ?
C23 N7 N8 105.6(4) . . ?
C23 N7 Al2 135.3(3) . . ?
N8 N7 Al2 117.2(3) . . ?
C25 N8 N7 110.4(3) . . ?
C25 N8 C21 129.6(4) . . ?
N7 N8 C21 119.5(3) . . ?
C28 N9 N10 111.7(3) . . ?
C28 N9 C21 127.3(3) . . ?
N10 N9 C21 121.0(3) . . ?
C30 N10 N9 104.7(3) . . ?
C22 N11 C36 117.8(3) . . ?
C22 N11 Al2 114.1(3) . . ?
C36 N11 Al2 127.9(3) . . ?
C22 N12 C33 118.0(3) . . ?
C22 N12 H12 121.0 . . ?
C33 N12 H12 121.0 . . ?

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 C1 C2 N5 -10.5(6) . . . . ?
N3 C1 C2 N5 162.0(4) . . . . ?
N2 C1 C2 N6 169.7(4) . . . . ?
N3 C1 C2 N6 -17.8(6) . . . . ?
N1 C3 C4 C5 1.0(5) . . . . ?
C6 C3 C4 C5 -179.2(5) . . . . ?
C3 C4 C5 N2 -0.7(5) . . . . ?
C3 C4 C5 C7 -180.0(4) . . . . ?
N3 C8 C9 C10 -0.5(5) . . . . ?
C11 C8 C9 C10 -179.4(5) . . . . ?
C8 C9 C10 N4 1.5(5) . . . . ?
C8 C9 C10 C12 -178.2(5) . . . . ?
N8 C21 C22 N11 8.3(6) . . . . ?
N9 C21 C22 N11 -166.0(4) . . . . ?
N8 C21 C22 N12 -171.8(3) . . . . ?
N9 C21 C22 N12 13.9(6) . . . . ?
N7 C23 C24 C25 0.2(6) . . . . ?
C26 C23 C24 C25 179.4(5) . . . . ?
C23 C24 C25 N8 -0.6(5) . . . . ?
C23 C24 C25 C27 178.3(5) . . . . ?
N9 C28 C29 C30 1.0(5) . . . . ?
C31 C28 C29 C30 -178.6(5) . . . . ?
C28 C29 C30 N10 -1.5(5) . . . . ?
C28 C29 C30 C32 179.4(4) . . . . ?
C4 C3 N1 N2 -0.9(4) . . . . ?
C6 C3 N1 N2 179.3(4) . . . . ?
C4 C3 N1 Al1 -158.0(3) . . . . ?
C6 C3 N1 Al1 22.2(6) . . . . ?
C4 C5 N2 N1 0.1(4) . . . . ?
C7 C5 N2 N1 179.5(4) . . . . ?
C4 C5 N2 C1 -170.7(4) . . . . ?
C7 C5 N2 C1 8.6(6) . . . . ?
C3 N1 N2 C5 0.5(4) . . . . ?
Al1 N1 N2 C5 160.9(3) . . . . ?
C3 N1 N2 C1 172.2(4) . . . . ?
Al1 N1 N2 C1 -27.4(4) . . . . ?
C2 C1 N2 C5 -146.2(4) . . . . ?
N3 C1 N2 C5 40.6(5) . . . . ?
C2 C1 N2 N1 43.8(6) . . . . ?
N3 C1 N2 N1 -129.3(3) . . . . ?
C9 C8 N3 N4 -0.7(5) . . . . ?
C11 C8 N3 N4 178.4(4) . . . . ?
C9 C8 N3 C1 -178.1(4) . . . . ?
C11 C8 N3 C1 1.0(6) . . . . ?
C2 C1 N3 C8 -115.4(5) . . . . ?
N2 C1 N3 C8 57.7(5) . . . . ?
C2 C1 N3 N4 67.4(5) . . . . ?
N2 C1 N3 N4 -119.5(4) . . . . ?
C9 C10 N4 N3 -1.9(5) . . . . ?
C12 C10 N4 N3 177.9(4) . . . . ?
C8 N3 N4 C10 1.6(4) . . . . ?
C1 N3 N4 C10 179.2(3) . . . . ?
C1 C2 N5 C16 153.8(4) . . . . ?
N6 C2 N5 C16 -26.5(5) . . . . ?
C1 C2 N5 Al1 -32.0(5) . . . . ?
N6 C2 N5 Al1 147.8(3) . . . . ?
C18 C16 N5 C2 132.0(4) . . . . ?
C17 C16 N5 C2 -104.4(4) . . . . ?
C18 C16 N5 Al1 -42.1(4) . . . . ?
C17 C16 N5 Al1 81.5(4) . . . . ?
N1 Al1 N5 C2 36.3(3) . . . . ?
C19 Al1 N5 C2 -77.8(3) . . . . ?
C20 Al1 N5 C2 146.8(3) . . . . ?
N1 Al1 N5 C16 -149.7(3) . . . . ?
C19 Al1 N5 C16 96.3(3) . . . . ?
C20 Al1 N5 C16 -39.2(4) . . . . ?
N5 C2 N6 C13 -60.8(5) . . . . ?
C1 C2 N6 C13 118.9(4) . . . . ?
C15 C13 N6 C2 172.7(4) . . . . ?
C14 C13 N6 C2 -63.0(5) . . . . ?
C24 C23 N7 N8 0.2(5) . . . . ?
C26 C23 N7 N8 -179.0(4) . . . . ?
C24 C23 N7 Al2 162.9(4) . . . . ?
C26 C23 N7 Al2 -16.4(8) . . . . ?
C24 C25 N8 N7 0.8(5) . . . . ?
C27 C25 N8 N7 -178.2(4) . . . . ?
C24 C25 N8 C21 172.0(4) . . . . ?
C27 C25 N8 C21 -6.9(7) . . . . ?
C23 N7 N8 C25 -0.6(5) . . . . ?
Al2 N7 N8 C25 -167.0(3) . . . . ?
C23 N7 N8 C21 -172.9(4) . . . . ?
Al2 N7 N8 C21 20.8(5) . . . . ?
C22 C21 N8 C25 145.2(4) . . . . ?
N9 C21 N8 C25 -40.1(6) . . . . ?
C22 C21 N8 N7 -44.2(6) . . . . ?
N9 C21 N8 N7 130.5(4) . . . . ?
C29 C28 N9 N10 -0.2(5) . . . . ?
C31 C28 N9 N10 179.5(4) . . . . ?
C29 C28 N9 C21 179.7(4) . . . . ?
C31 C28 N9 C21 -0.6(7) . . . . ?
C22 C21 N9 C28 115.0(5) . . . . ?
N8 C21 N9 C28 -59.8(5) . . . . ?
C22 C21 N9 N10 -65.2(5) . . . . ?
N8 C21 N9 N10 120.0(4) . . . . ?
C29 C30 N10 N9 1.4(5) . . . . ?
C32 C30 N10 N9 -179.5(4) . . . . ?
C28 N9 N10 C30 -0.8(4) . . . . ?
C21 N9 N10 C30 179.4(4) . . . . ?
C21 C22 N11 C36 -142.1(4) . . . . ?
N12 C22 N11 C36 38.0(5) . . . . ?
C21 C22 N11 Al2 43.0(5) . . . . ?
N12 C22 N11 Al2 -136.9(3) . . . . ?
C38 C36 N11 C22 107.0(4) . . . . ?
C37 C36 N11 C22 -128.9(4) . . . . ?
C38 C36 N11 Al2 -78.9(4) . . . . ?
C37 C36 N11 Al2 45.2(5) . . . . ?
C39 Al2 N11 C22 63.5(3) . . . . ?
C40 Al2 N11 C22 -162.0(3) . . . . ?
N7 Al2 N11 C22 -49.8(3) . . . . ?
C39 Al2 N11 C36 -110.8(4) . . . . ?
C40 Al2 N11 C36 23.7(4) . . . . ?
N7 Al2 N11 C36 135.9(3) . . . . ?
C21 C22 N12 C33 -119.8(4) . . . . ?
N11 C22 N12 C33 60.1(5) . . . . ?
C35 C33 N12 C22 -139.6(4) . . . . ?
C34 C33 N12 C22 96.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 N6 1.00 2.32 2.824(5) 110.1 .

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1992428'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla La Mancha
Spain
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Al2 N6, 0.5(C7 H8)'
_chemical_formula_sum            'C33.50 H44 Al2 N6'
_chemical_formula_weight         584.70

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.637(3)
_cell_length_b                   9.3840(19)
_cell_length_c                   26.354(4)
_cell_angle_alpha                90
_cell_angle_beta                 125.3250(12)
_cell_angle_gamma                90
_cell_volume                     3760.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    835
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      16.287

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17044
_diffrn_reflns_av_unetI/netI     0.1626
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.339
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             6577
_reflns_number_gt                2554
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.1308P)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     SHELXL
_refine_ls_extinction_coef       0.0084(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6577
_refine_ls_number_parameters     412
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2845
_refine_ls_wR_factor_gt          0.2149
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.981
_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 0.66914(11) 0.27722(19) 0.11586(8) 0.0500(5) Uani 1 1 d . . . . .
Al2 Al 0.83995(12) -0.1955(2) 0.26490(8) 0.0545(6) Uani 1 1 d . . . . .
C1 C 0.6463(4) -0.1065(7) 0.0396(3) 0.0512(15) Uani 1 1 d . . . . .
C2 C 0.5856(4) -0.0424(7) -0.0159(3) 0.0578(16) Uani 1 1 d . . . . .
H2 H 0.5500 -0.0877 -0.0542 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5865(4) 0.0975(7) -0.0053(3) 0.0507(15) Uani 1 1 d . . . . .
C4 C 0.6746(4) -0.2583(7) 0.0570(3) 0.0688(19) Uani 1 1 d . . . . .
H4A H 0.7282 -0.2735 0.0605 0.103 Uiso 1 1 calc R U . . .
H4B H 0.6296 -0.3201 0.0257 0.103 Uiso 1 1 calc R U . . .
H4C H 0.6841 -0.2786 0.0962 0.103 Uiso 1 1 calc R U . . .
C5 C 0.5324(4) 0.2146(7) -0.0498(3) 0.0692(19) Uani 1 1 d . . . . .
H5A H 0.4869 0.1745 -0.0892 0.104 Uiso 1 1 calc R U . . .
H5B H 0.5692 0.2750 -0.0551 0.104 Uiso 1 1 calc R U . . .
H5C H 0.5064 0.2698 -0.0336 0.104 Uiso 1 1 calc R U . . .
C6 C 0.8643(4) -0.0809(7) 0.1273(3) 0.0547(16) Uani 1 1 d . . . . .
C7 C 0.9259(4) -0.1893(7) 0.1514(3) 0.0629(18) Uani 1 1 d . . . . .
H7 H 0.9615 -0.2129 0.1385 0.075 Uiso 1 1 calc R U . . .
C8 C 0.9255(4) -0.2547(7) 0.1966(3) 0.0576(17) Uani 1 1 d . . . . .
C9 C 0.8383(4) 0.0252(8) 0.0774(3) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.7831 -0.0024 0.0401 0.115 Uiso 1 1 calc R U . . .
H9B H 0.8825 0.0288 0.0695 0.115 Uiso 1 1 calc R U . . .
H9C H 0.8324 0.1174 0.0904 0.115 Uiso 1 1 calc R U . . .
C10 C 0.9810(4) -0.3769(8) 0.2369(3) 0.084(2) Uani 1 1 d . . . . .
H10A H 1.0217 -0.3441 0.2788 0.126 Uiso 1 1 calc R U . . .
H10B H 1.0128 -0.4157 0.2217 0.126 Uiso 1 1 calc R U . . .
H10C H 0.9439 -0.4493 0.2361 0.126 Uiso 1 1 calc R U . . .
C11 C 0.7529(3) -0.0118(6) 0.1467(2) 0.0437(14) Uani 1 1 d . . . . .
C12 C 0.7493(3) 0.0450(6) 0.1934(2) 0.0408(13) Uani 1 1 d . . . . .
C13 C 0.6478(3) 0.1553(6) 0.2090(2) 0.0447(14) Uani 1 1 d . . . . .
C14 C 0.6151(4) 0.0350(7) 0.2187(3) 0.0560(16) Uani 1 1 d . . . . .
H14 H 0.6174 -0.0518 0.2027 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5787(4) 0.0418(8) 0.2523(3) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.5587 -0.0414 0.2594 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5715(5) 0.1693(9) 0.2750(3) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.6028(4) 0.2900(8) 0.2641(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.5988 0.3773 0.2790 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6405(4) 0.2839(7) 0.2312(3) 0.0551(16) Uani 1 1 d . . . . .
H18 H 0.6607 0.3669 0.2242 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5326(6) 0.1754(10) 0.3113(4) 0.130(4) Uani 1 1 d . . . . .
H19A H 0.5589 0.2523 0.3407 0.195 Uiso 1 1 calc R U . . .
H19B H 0.5437 0.0871 0.3331 0.195 Uiso 1 1 calc R U . . .
H19C H 0.4703 0.1906 0.2834 0.195 Uiso 1 1 calc R U . . .
C20 C 0.8292(3) 0.0896(7) 0.3027(2) 0.0456(14) Uani 1 1 d . . . . .
C21 C 0.8561(4) 0.2298(7) 0.3051(3) 0.0554(16) Uani 1 1 d . . . . .
H21 H 0.8582 0.2655 0.2731 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8794(4) 0.3152(8) 0.3550(3) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.8982 0.4078 0.3565 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8756(5) 0.2669(10) 0.4028(3) 0.081(2) Uani 1 1 d . . . . .
C24 C 0.8507(5) 0.1300(10) 0.4000(3) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.8494 0.0935 0.4322 0.115 Uiso 1 1 calc R U . . .
C25 C 0.8272(4) 0.0431(8) 0.3501(3) 0.0708(19) Uani 1 1 d . . . . .
H25 H 0.8095 -0.0500 0.3494 0.085 Uiso 1 1 calc R U . . .
C26 C 0.9013(7) 0.3676(11) 0.4566(4) 0.142(4) Uani 1 1 d . . . . .
H26A H 0.8567 0.4392 0.4424 0.213 Uiso 1 1 calc R U . . .
H26B H 0.9564 0.4124 0.4714 0.213 Uiso 1 1 calc R U . . .
H26C H 0.9068 0.3142 0.4898 0.213 Uiso 1 1 calc R U . . .
C27 C 0.7768(4) 0.3735(7) 0.1385(3) 0.0668(18) Uani 1 1 d . . . . .
H27A H 0.7889 0.4515 0.1659 0.100 Uiso 1 1 calc R U . . .
H27B H 0.7696 0.4090 0.1016 0.100 Uiso 1 1 calc R U . . .
H27C H 0.8250 0.3074 0.1590 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5664(4) 0.3956(7) 0.0837(3) 0.0683(18) Uani 1 1 d . . . . .
H28A H 0.5215 0.3417 0.0823 0.102 Uiso 1 1 calc R U . . .
H28B H 0.5448 0.4270 0.0425 0.102 Uiso 1 1 calc R U . . .
H28C H 0.5818 0.4769 0.1102 0.102 Uiso 1 1 calc R U . . .
C29 C 0.7437(4) -0.3267(7) 0.2388(3) 0.080(2) Uani 1 1 d . . . . .
H29A H 0.7276 -0.3213 0.2674 0.120 Uiso 1 1 calc R U . . .
H29B H 0.7620 -0.4221 0.2384 0.120 Uiso 1 1 calc R U . . .
H29C H 0.6941 -0.3015 0.1979 0.120 Uiso 1 1 calc R U . . .
C30 C 0.9515(5) -0.2290(9) 0.3458(3) 0.096(3) Uani 1 1 d . . . . .
H30A H 0.9954 -0.1652 0.3509 0.145 Uiso 1 1 calc R U . . .
H30B H 0.9699 -0.3257 0.3479 0.145 Uiso 1 1 calc R U . . .
H30C H 0.9437 -0.2127 0.3783 0.145 Uiso 1 1 calc R U . . .
N1 N 0.6456(3) 0.1266(5) 0.0561(2) 0.0468(12) Uani 1 1 d . . . . .
N2 N 0.6817(3) -0.0041(5) 0.0822(2) 0.0446(12) Uani 1 1 d . . . . .
N3 N 0.8636(3) -0.1961(5) 0.2015(2) 0.0532(13) Uani 1 1 d . . . . .
N4 N 0.8267(3) -0.0877(5) 0.1584(2) 0.0457(12) Uani 1 1 d . . . . .
N5 N 0.6866(3) 0.1496(5) 0.17656(19) 0.0443(12) Uani 1 1 d . . . . .
N6 N 0.8070(3) -0.0033(5) 0.2533(2) 0.0464(12) Uani 1 1 d . . . . .
C31 C 0.7400(12) -0.292(2) -0.0676(9) 0.070(7) Uiso 0.25 1 d D . P A 1
C32 C 0.8248(12) -0.277(2) -0.0328(10) 0.066(10) Uiso 0.25 1 d D . P A 1
H32 H 0.8504 -0.2014 -0.0400 0.079 Uiso 0.25 1 calc . U P B 1
C33 C 0.8737(13) -0.365(2) 0.0116(11) 0.078(8) Uiso 0.25 1 d D . P A 1
H33 H 0.9346 -0.3560 0.0355 0.093 Uiso 0.25 1 calc . U P C 1
C34 C 0.8370(10) -0.4675(19) 0.0230(8) 0.032(5) Uiso 0.25 1 d D . P A 1
H34 H 0.8709 -0.5231 0.0586 0.038 Uiso 0.25 1 calc . U P D 1
C35 C 0.7541(12) -0.491(2) -0.0151(10) 0.067(7) Uiso 0.25 1 d D . P A 1
H35 H 0.7300 -0.5741 -0.0117 0.080 Uiso 0.25 1 calc R U P A 1
C36 C 0.7039(14) -0.399(3) -0.0582(12) 0.070(8) Uiso 0.25 1 d D . P A 1
H36 H 0.6431 -0.4092 -0.0822 0.084 Uiso 0.25 1 calc . U P E 1
C37 C 0.6817(17) -0.181(3) -0.1193(12) 0.086(9) Uiso 0.25 1 d D . P A 1
H37A H 0.6959 -0.0868 -0.1015 0.129 Uiso 0.25 1 calc R U P A 1
H37B H 0.6209 -0.2004 -0.1375 0.129 Uiso 0.25 1 calc R U P A 1
H37C H 0.6924 -0.1861 -0.1507 0.129 Uiso 0.25 1 calc R U P A 1
C41 C 0.8141(13) -0.358(3) -0.0152(11) 0.093(10) Uiso 0.25 1 d D . P F 2
C42 C 0.8184(14) -0.252(3) -0.0461(12) 0.077(12) Uiso 0.25 1 d D . P F 2
H42 H 0.8727 -0.2164 -0.0341 0.093 Uiso 0.25 1 calc . U P G 2
C43 C 0.7461(16) -0.196(3) -0.0935(12) 0.102(10) Uiso 0.25 1 d D . P F 2
H43 H 0.7491 -0.1229 -0.1160 0.122 Uiso 0.25 1 calc . U P H 2
C44 C 0.6671(15) -0.244(3) -0.1101(14) 0.106(12) Uiso 0.25 1 d D . P F 2
H44 H 0.6156 -0.1985 -0.1411 0.127 Uiso 0.25 1 calc . U P I 2
C45 C 0.6645(13) -0.356(3) -0.0819(12) 0.073(8) Uiso 0.25 1 d D . P F 2
H45 H 0.6102 -0.3936 -0.0948 0.088 Uiso 0.25 1 calc . U P J 2
C46 C 0.7380(14) -0.419(3) -0.0348(14) 0.091(10) Uiso 0.25 1 d D . P F 2
H46 H 0.7356 -0.5018 -0.0165 0.110 Uiso 0.25 1 calc . U P K 2
C47 C 0.8983(17) -0.423(4) 0.0364(14) 0.113(12) Uiso 0.25 1 d D . P F 2
H47A H 0.9347 -0.4420 0.0224 0.169 Uiso 0.25 1 calc R U P F 2
H47B H 0.8864 -0.5098 0.0493 0.169 Uiso 0.25 1 calc R U P F 2
H47C H 0.9280 -0.3575 0.0708 0.169 Uiso 0.25 1 calc R U P F 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 N5 1.871(5) . ?
Al1 C28 1.935(6) . ?
Al1 C27 1.954(6) . ?
Al1 N1 1.967(5) . ?
Al2 N6 1.873(5) . ?
Al2 C29 1.944(6) . ?
Al2 N3 1.959(5) . ?
Al2 C30 1.960(7) . ?
C1 N2 1.329(7) . ?
C1 C2 1.366(8) . ?
C1 C4 1.496(8) . ?
C2 C3 1.340(8) . ?
C3 N1 1.359(6) . ?
C3 C5 1.494(8) . ?
C6 N4 1.353(7) . ?
C6 C7 1.383(8) . ?
C6 C9 1.489(8) . ?
C7 C8 1.344(8) . ?
C8 N3 1.350(7) . ?
C8 C10 1.497(9) . ?
C11 C12 1.377(7) . ?
C11 N4 1.415(6) . ?
C11 N2 1.430(6) . ?
C12 N6 1.374(6) . ?
C12 N5 1.389(6) . ?
C13 C14 1.375(8) . ?
C13 C18 1.382(8) . ?
C13 N5 1.404(6) . ?
C14 C15 1.393(8) . ?
C15 C16 1.379(9) . ?
C16 C17 1.377(9) . ?
C16 C19 1.498(9) . ?
C17 C18 1.398(8) . ?
C20 C25 1.343(8) . ?
C20 C21 1.397(8) . ?
C20 N6 1.416(7) . ?
C21 C22 1.379(8) . ?
C22 C23 1.377(9) . ?
C23 C24 1.354(10) . ?
C23 C26 1.534(10) . ?
C24 C25 1.385(9) . ?
N1 N2 1.377(6) . ?
N3 N4 1.377(6) . ?
C31 C32 1.298(16) . ?
C31 C36 1.311(16) . ?
C31 C37 1.553(18) . ?
C32 C33 1.286(16) . ?
C33 C34 1.313(16) . ?
C34 C35 1.284(15) . ?
C35 C36 1.296(17) . ?
C41 C42 1.320(17) . ?
C41 C46 1.325(17) . ?
C41 C47 1.485(18) . ?
C42 C43 1.304(17) . ?
C43 C44 1.348(17) . ?
C44 C45 1.306(17) . ?
C45 C46 1.340(17) . ?

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
N5 Al1 C28 112.4(2) . . ?
N5 Al1 C27 113.3(2) . . ?
C28 Al1 C27 116.7(3) . . ?
N5 Al1 N1 94.1(2) . . ?
C28 Al1 N1 110.8(2) . . ?
C27 Al1 N1 106.9(2) . . ?
N6 Al2 C29 113.8(3) . . ?
N6 Al2 N3 94.5(2) . . ?
C29 Al2 N3 108.2(3) . . ?
N6 Al2 C30 111.9(3) . . ?
C29 Al2 C30 117.6(3) . . ?
N3 Al2 C30 107.9(3) . . ?
N2 C1 C2 106.6(6) . . ?
N2 C1 C4 120.9(5) . . ?
C2 C1 C4 132.5(6) . . ?
C3 C2 C1 107.8(6) . . ?
C2 C3 N1 110.4(5) . . ?
C2 C3 C5 129.5(6) . . ?
N1 C3 C5 120.1(6) . . ?
N4 C6 C7 105.6(6) . . ?
N4 C6 C9 123.3(6) . . ?
C7 C6 C9 131.1(6) . . ?
C8 C7 C6 108.4(5) . . ?
C7 C8 N3 109.9(6) . . ?
C7 C8 C10 128.6(6) . . ?
N3 C8 C10 121.4(6) . . ?
C12 C11 N4 122.9(5) . . ?
C12 C11 N2 123.5(5) . . ?
N4 C11 N2 113.6(4) . . ?
N6 C12 C11 119.3(5) . . ?
N6 C12 N5 123.7(5) . . ?
C11 C12 N5 117.0(5) . . ?
C14 C13 C18 118.4(5) . . ?
C14 C13 N5 121.4(5) . . ?
C18 C13 N5 120.2(5) . . ?
C13 C14 C15 120.8(6) . . ?
C16 C15 C14 121.4(6) . . ?
C17 C16 C15 117.6(6) . . ?
C17 C16 C19 121.4(7) . . ?
C15 C16 C19 121.0(8) . . ?
C16 C17 C18 121.4(6) . . ?
C13 C18 C17 120.4(6) . . ?
C25 C20 C21 117.8(6) . . ?
C25 C20 N6 120.3(6) . . ?
C21 C20 N6 121.8(5) . . ?
C22 C21 C20 119.8(6) . . ?
C23 C22 C21 121.8(7) . . ?
C24 C23 C22 117.4(7) . . ?
C24 C23 C26 123.3(8) . . ?
C22 C23 C26 119.3(8) . . ?
C23 C24 C25 121.4(7) . . ?
C20 C25 C24 121.8(7) . . ?
C3 N1 N2 104.0(5) . . ?
C3 N1 Al1 138.6(4) . . ?
N2 N1 Al1 115.0(3) . . ?
C1 N2 N1 111.2(4) . . ?
C1 N2 C11 129.4(5) . . ?
N1 N2 C11 119.2(4) . . ?
C8 N3 N4 105.6(5) . . ?
C8 N3 Al2 135.1(4) . . ?
N4 N3 Al2 116.7(3) . . ?
C6 N4 N3 110.4(5) . . ?
C6 N4 C11 128.5(5) . . ?
N3 N4 C11 120.7(4) . . ?
C12 N5 C13 117.8(4) . . ?
C12 N5 Al1 115.1(3) . . ?
C13 N5 Al1 126.9(4) . . ?
C12 N6 C20 118.2(5) . . ?
C12 N6 Al2 118.0(4) . . ?
C20 N6 Al2 123.3(4) . . ?
C32 C31 C36 120.0(14) . . ?
C32 C31 C37 119.6(15) . . ?
C36 C31 C37 120.4(15) . . ?
C33 C32 C31 120.3(14) . . ?
C32 C33 C34 119.4(14) . . ?
C35 C34 C33 119.8(13) . . ?
C34 C35 C36 120.3(13) . . ?
C35 C36 C31 119.1(13) . . ?
C42 C41 C46 121.1(13) . . ?
C42 C41 C47 117.7(16) . . ?
C46 C41 C47 120.5(16) . . ?
C43 C42 C41 119.8(13) . . ?
C42 C43 C44 120.5(14) . . ?
C45 C44 C43 118.5(14) . . ?
C44 C45 C46 121.7(13) . . ?
C41 C46 C45 117.7(13) . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1992427'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla La Mancha
Spain
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 Al2 N6'
_chemical_formula_sum            'C22 H40 Al2 N6'
_chemical_formula_weight         442.56

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.970(3)
_cell_length_b                   17.914(5)
_cell_length_c                   16.198(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.816(15)
_cell_angle_gamma                90
_cell_volume                     2599.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    926
_cell_measurement_theta_min      2.518
_cell_measurement_theta_max      17.642

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13354
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4578
_reflns_number_gt                2202
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.1260P)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         4578
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2524
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.011
_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 0.27599(18) 0.11975(8) 0.93351(10) 0.0451(5) Uani 1 1 d . . . . .
Al2 Al 0.0089(2) 0.38782(10) 0.85965(12) 0.0588(6) Uani 1 1 d . . . . .
N1 N 0.3781(4) 0.1964(2) 1.0019(2) 0.0393(10) Uani 1 1 d . . . . .
N2 N 0.3325(4) 0.2700(2) 0.9912(2) 0.0386(10) Uani 1 1 d . . . . .
N3 N 0.2237(4) 0.4188(2) 0.8665(2) 0.0432(11) Uani 1 1 d . . . . .
N4 N 0.3127(4) 0.3569(2) 0.8803(2) 0.0393(10) Uani 1 1 d . . . . .
N5 N 0.1126(4) 0.1802(2) 0.9023(2) 0.0383(10) Uani 1 1 d . . . . .
N6 N 0.0471(4) 0.2907(2) 0.8207(2) 0.0369(10) Uani 1 1 d . . . . .
C1 C 0.4634(5) 0.1952(3) 1.0736(3) 0.0450(13) Uani 1 1 d . . . . .
C2 C 0.4741(6) 0.2660(3) 1.1054(3) 0.0500(14) Uani 1 1 d . . . . .
H2 H 0.5290 0.2800 1.1531 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3890(5) 0.3127(3) 1.0543(3) 0.0418(12) Uani 1 1 d . . . . .
C4 C 0.5269(7) 0.1235(3) 1.1061(4) 0.0649(17) Uani 1 1 d . . . . .
H4A H 0.4607 0.1022 1.1445 0.097 Uiso 1 1 calc R U . . .
H4B H 0.6224 0.1326 1.1335 0.097 Uiso 1 1 calc R U . . .
H4C H 0.5384 0.0894 1.0611 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3587(7) 0.3936(3) 1.0611(4) 0.0636(17) Uani 1 1 d . . . . .
H5A H 0.4185 0.4205 1.0236 0.095 Uiso 1 1 calc R U . . .
H5B H 0.3829 0.4098 1.1167 0.095 Uiso 1 1 calc R U . . .
H5C H 0.2550 0.4029 1.0476 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4525(6) 0.3701(3) 0.8570(3) 0.0447(13) Uani 1 1 d . . . . .
C7 C 0.4538(6) 0.4418(3) 0.8288(3) 0.0513(14) Uani 1 1 d . . . . .
H7 H 0.5358 0.4671 0.8095 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3109(6) 0.4703(3) 0.8339(3) 0.0475(14) Uani 1 1 d . . . . .
C9 C 0.5695(6) 0.3128(3) 0.8655(4) 0.0675(18) Uani 1 1 d . . . . .
H9A H 0.6598 0.3315 0.8438 0.101 Uiso 1 1 calc R U . . .
H9B H 0.5379 0.2689 0.8355 0.101 Uiso 1 1 calc R U . . .
H9C H 0.5871 0.3005 0.9229 0.101 Uiso 1 1 calc R U . . .
C10 C 0.2525(7) 0.5457(3) 0.8072(4) 0.0719(19) Uani 1 1 d . . . . .
H10A H 0.2170 0.5435 0.7503 0.108 Uiso 1 1 calc R U . . .
H10B H 0.3311 0.5819 0.8132 0.108 Uiso 1 1 calc R U . . .
H10C H 0.1720 0.5598 0.8409 0.108 Uiso 1 1 calc R U . . .
C11 C 0.2530(5) 0.2917(2) 0.9165(3) 0.0358(12) Uani 1 1 d . . . . .
C12 C 0.1375(5) 0.2520(3) 0.8785(3) 0.0357(12) Uani 1 1 d . . . . .
C13 C -0.0411(5) 0.1513(3) 0.8950(3) 0.0468(14) Uani 1 1 d . . . . .
H13A H -0.0375 0.0973 0.8900 0.056 Uiso 1 1 calc R U . . .
H13B H -0.0898 0.1707 0.8447 0.056 Uiso 1 1 calc R U . . .
C14 C -0.1318(6) 0.1709(3) 0.9659(4) 0.0671(17) Uani 1 1 d . . . . .
H14A H -0.0899 0.1477 1.0152 0.101 Uiso 1 1 calc R U . . .
H14B H -0.2323 0.1536 0.9555 0.101 Uiso 1 1 calc R U . . .
H14C H -0.1321 0.2241 0.9731 0.101 Uiso 1 1 calc R U . . .
C15 C 0.0361(6) 0.2652(3) 0.7310(3) 0.0479(14) Uani 1 1 d . . . . .
C16 C 0.1059(7) 0.1896(3) 0.7168(3) 0.0600(16) Uani 1 1 d . . . . .
H16A H 0.2069 0.1895 0.7393 0.090 Uiso 1 1 calc R U . . .
H16B H 0.1051 0.1796 0.6586 0.090 Uiso 1 1 calc R U . . .
H16C H 0.0498 0.1517 0.7435 0.090 Uiso 1 1 calc R U . . .
C17 C -0.1291(6) 0.2640(4) 0.7027(3) 0.0655(17) Uani 1 1 d . . . . .
H17A H -0.1816 0.2297 0.7364 0.098 Uiso 1 1 calc R U . . .
H17B H -0.1390 0.2484 0.6460 0.098 Uiso 1 1 calc R U . . .
H17C H -0.1705 0.3131 0.7080 0.098 Uiso 1 1 calc R U . . .
C18 C 0.1193(7) 0.3213(3) 0.6813(3) 0.0634(17) Uani 1 1 d . . . . .
H18A H 0.0747 0.3696 0.6867 0.095 Uiso 1 1 calc R U . . .
H18B H 0.1144 0.3067 0.6242 0.095 Uiso 1 1 calc R U . . .
H18C H 0.2217 0.3232 0.7014 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4095(7) 0.0954(3) 0.8457(4) 0.0671(18) Uani 1 1 d . . . . .
H19A H 0.3635 0.0584 0.8099 0.101 Uiso 1 1 calc R U . . .
H19B H 0.5018 0.0762 0.8696 0.101 Uiso 1 1 calc R U . . .
H19C H 0.4289 0.1396 0.8145 0.101 Uiso 1 1 calc R U . . .
C20 C 0.2171(7) 0.0361(3) 1.0021(4) 0.0712(19) Uani 1 1 d . . . . .
H20A H 0.1631 0.0545 1.0476 0.107 Uiso 1 1 calc R U . . .
H20B H 0.3046 0.0100 1.0229 0.107 Uiso 1 1 calc R U . . .
H20C H 0.1547 0.0026 0.9696 0.107 Uiso 1 1 calc R U . . .
C21 C -0.0612(7) 0.3900(3) 0.9755(4) 0.0732(19) Uani 1 1 d . . . . .
H21A H -0.1574 0.3667 0.9767 0.110 Uiso 1 1 calc R U . . .
H21B H -0.0684 0.4408 0.9936 0.110 Uiso 1 1 calc R U . . .
H21C H 0.0086 0.3636 1.0115 0.110 Uiso 1 1 calc R U . . .
C22 C -0.1021(7) 0.4590(3) 0.7874(4) 0.081(2) Uani 1 1 d . . . . .
H22A H -0.0478 0.4679 0.7387 0.122 Uiso 1 1 calc R U . . .
H22B H -0.1141 0.5052 0.8164 0.122 Uiso 1 1 calc R U . . .
H22C H -0.1984 0.4387 0.7719 0.122 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 N5 1.872(4) . ?
Al1 C19 1.953(6) . ?
Al1 C20 1.954(6) . ?
Al1 N1 1.963(4) . ?
Al2 N6 1.888(4) . ?
Al2 C22 1.968(6) . ?
Al2 N3 2.002(4) . ?
Al2 C21 2.009(6) . ?
N1 C1 1.359(6) . ?
N1 N2 1.388(5) . ?
N2 C3 1.355(6) . ?
N2 C11 1.428(6) . ?
N3 C8 1.336(6) . ?
N3 N4 1.378(5) . ?
N4 C6 1.348(6) . ?
N4 C11 1.423(6) . ?
N5 C12 1.364(6) . ?
N5 C13 1.472(6) . ?
N6 C12 1.394(6) . ?
N6 C15 1.521(6) . ?
C1 C2 1.370(7) . ?
C1 C4 1.492(7) . ?
C2 C3 1.382(7) . ?
C3 C5 1.479(7) . ?
C6 C7 1.364(7) . ?
C6 C9 1.470(7) . ?
C7 C8 1.386(7) . ?
C8 C10 1.504(7) . ?
C11 C12 1.377(6) . ?
C13 C14 1.483(7) . ?
C15 C18 1.508(7) . ?
C15 C16 1.514(7) . ?
C15 C17 1.530(7) . ?

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
N5 Al1 C19 115.6(2) . . ?
N5 Al1 C20 111.6(2) . . ?
C19 Al1 C20 115.8(3) . . ?
N5 Al1 N1 94.88(17) . . ?
C19 Al1 N1 106.3(2) . . ?
C20 Al1 N1 110.3(2) . . ?
N6 Al2 C22 119.5(3) . . ?
N6 Al2 N3 94.80(18) . . ?
C22 Al2 N3 108.1(2) . . ?
N6 Al2 C21 113.6(2) . . ?
C22 Al2 C21 111.7(3) . . ?
N3 Al2 C21 106.7(2) . . ?
C1 N1 N2 105.7(4) . . ?
C1 N1 Al1 134.3(3) . . ?
N2 N1 Al1 117.9(3) . . ?
C3 N2 N1 110.2(4) . . ?
C3 N2 C11 129.6(4) . . ?
N1 N2 C11 119.7(4) . . ?
C8 N3 N4 105.9(4) . . ?
C8 N3 Al2 138.6(4) . . ?
N4 N3 Al2 109.6(3) . . ?
C6 N4 N3 110.7(4) . . ?
C6 N4 C11 129.3(4) . . ?
N3 N4 C11 120.0(4) . . ?
C12 N5 C13 118.4(4) . . ?
C12 N5 Al1 119.0(3) . . ?
C13 N5 Al1 122.4(3) . . ?
C12 N6 C15 120.0(4) . . ?
C12 N6 Al2 110.1(3) . . ?
C15 N6 Al2 126.3(3) . . ?
N1 C1 C2 109.5(4) . . ?
N1 C1 C4 120.3(5) . . ?
C2 C1 C4 130.3(5) . . ?
C1 C2 C3 108.0(5) . . ?
N2 C3 C2 106.5(4) . . ?
N2 C3 C5 123.2(5) . . ?
C2 C3 C5 130.3(5) . . ?
N4 C6 C7 106.4(5) . . ?
N4 C6 C9 121.4(5) . . ?
C7 C6 C9 132.2(5) . . ?
C6 C7 C8 107.7(5) . . ?
N3 C8 C7 109.3(4) . . ?
N3 C8 C10 122.1(5) . . ?
C7 C8 C10 128.6(5) . . ?
C12 C11 N4 122.0(4) . . ?
C12 C11 N2 124.8(4) . . ?
N4 C11 N2 113.0(4) . . ?
N5 C12 C11 119.4(4) . . ?
N5 C12 N6 124.2(4) . . ?
C11 C12 N6 116.3(4) . . ?
N5 C13 C14 113.7(4) . . ?
C18 C15 C16 107.2(5) . . ?
C18 C15 N6 107.4(4) . . ?
C16 C15 N6 114.0(4) . . ?
C18 C15 C17 110.3(5) . . ?
C16 C15 C17 110.1(5) . . ?
N6 C15 C17 107.9(4) . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1992426'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla La Mancha
Spain
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 Al2 N6'
_chemical_formula_sum            'C22 H40 Al2 N6'
_chemical_formula_weight         442.56

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.326(2)
_cell_length_b                   9.3088(11)
_cell_length_c                   19.085(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.679(5)
_cell_angle_gamma                90
_cell_volume                     2750.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    1590
_cell_measurement_theta_min      2.493
_cell_measurement_theta_max      18.557

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22833
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         30.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8244
_reflns_number_gt                3760
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.0600P)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         8244
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.016
_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 0.32319(4) 0.27462(7) 0.13421(3) 0.04357(18) Uani 1 1 d . . . . .
Al2 Al 0.20201(5) 0.70721(9) -0.08246(4) 0.0681(2) Uani 1 1 d . . . . .
N1 N 0.31884(10) 0.44314(17) 0.19540(9) 0.0435(4) Uani 1 1 d . . . . .
N2 N 0.28608(10) 0.56421(17) 0.15004(9) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.13588(11) 0.72403(19) -0.02151(10) 0.0518(5) Uani 1 1 d . . . . .
N4 N 0.15671(10) 0.62352(18) 0.03723(9) 0.0449(4) Uani 1 1 d . . . . .
N5 N 0.33326(9) 0.38336(17) 0.05657(8) 0.0396(4) Uani 1 1 d . . . . .
N6 N 0.23140(10) 0.51394(19) -0.05790(9) 0.0478(4) Uani 1 1 d . . . . .
C1 C 0.30300(13) 0.6824(2) 0.19584(12) 0.0476(5) Uani 1 1 d . . . . .
C2 C 0.34633(14) 0.6363(3) 0.27173(12) 0.0576(6) Uani 1 1 d . . . . .
H2 H 0.3651 0.6935 0.3164 0.069 Uiso 1 1 calc R U . . .
C3 C 0.35713(14) 0.4898(3) 0.27010(11) 0.0524(6) Uani 1 1 d . . . . .
C4 C 0.27589(17) 0.8295(2) 0.16325(15) 0.0679(7) Uani 1 1 d . . . . .
H4A H 0.2887 0.8435 0.1198 0.102 Uiso 1 1 calc R U . . .
H4B H 0.3065 0.8994 0.2031 0.102 Uiso 1 1 calc R U . . .
H4C H 0.2149 0.8404 0.1459 0.102 Uiso 1 1 calc R U . . .
C5 C 0.40421(18) 0.3902(3) 0.33698(13) 0.0789(8) Uani 1 1 d . . . . .
H5A H 0.3727 0.3018 0.3281 0.118 Uiso 1 1 calc R U . . .
H5B H 0.4097 0.4336 0.3846 0.118 Uiso 1 1 calc R U . . .
H5C H 0.4606 0.3710 0.3413 0.118 Uiso 1 1 calc R U . . .
C6 C 0.09673(13) 0.6224(2) 0.06422(12) 0.0474(5) Uani 1 1 d . . . . .
C7 C 0.03642(14) 0.7240(3) 0.02235(14) 0.0606(6) Uani 1 1 d . . . . .
H7 H -0.0123 0.7480 0.0284 0.073 Uiso 1 1 calc R U . . .
C8 C 0.06111(14) 0.7844(2) -0.03046(14) 0.0595(6) Uani 1 1 d . . . . .
C9 C 0.10273(14) 0.5248(3) 0.12786(13) 0.0579(6) Uani 1 1 d . . . . .
H9A H 0.1212 0.4315 0.1201 0.087 Uiso 1 1 calc R U . . .
H9B H 0.0471 0.5172 0.1272 0.087 Uiso 1 1 calc R U . . .
H9C H 0.1437 0.5626 0.1775 0.087 Uiso 1 1 calc R U . . .
C10 C 0.01714(18) 0.8975(3) -0.09115(16) 0.0875(9) Uani 1 1 d . . . . .
H10A H 0.0597 0.9607 -0.0935 0.131 Uiso 1 1 calc R U . . .
H10B H -0.0214 0.9514 -0.0776 0.131 Uiso 1 1 calc R U . . .
H10C H -0.0151 0.8528 -0.1413 0.131 Uiso 1 1 calc R U . . .
C11 C 0.23754(12) 0.5523(2) 0.06714(10) 0.0409(4) Uani 1 1 d . . . . .
C12 C 0.26813(12) 0.4823(2) 0.02104(10) 0.0394(4) Uani 1 1 d . . . . .
C13 C 0.40522(12) 0.3867(2) 0.03540(11) 0.0464(5) Uani 1 1 d . . . . .
H13 H 0.3848 0.4328 -0.0160 0.056 Uiso 1 1 calc R U . . .
C14 C 0.47855(15) 0.4755(3) 0.09459(14) 0.0730(7) Uani 1 1 d . . . . .
H14A H 0.4594 0.5725 0.0937 0.109 Uiso 1 1 calc R U . . .
H14B H 0.5261 0.4745 0.0817 0.109 Uiso 1 1 calc R U . . .
H14C H 0.4967 0.4358 0.1460 0.109 Uiso 1 1 calc R U . . .
C15 C 0.43567(16) 0.2365(3) 0.02981(15) 0.0700(7) Uani 1 1 d . . . . .
H15A H 0.4578 0.1908 0.0802 0.105 Uiso 1 1 calc R U . . .
H15B H 0.4804 0.2418 0.0133 0.105 Uiso 1 1 calc R U . . .
H15C H 0.3881 0.1817 -0.0076 0.105 Uiso 1 1 calc R U . . .
C16 C 0.21841(14) 0.3926(3) -0.11180(12) 0.0572(6) Uani 1 1 d . . . . .
H16 H 0.2567 0.3142 -0.0817 0.069 Uiso 1 1 calc R U . . .
C17 C 0.12486(18) 0.3385(4) -0.14517(17) 0.1012(10) Uani 1 1 d . . . . .
H17A H 0.1124 0.3109 -0.1029 0.152 Uiso 1 1 calc R U . . .
H17B H 0.1176 0.2572 -0.1785 0.152 Uiso 1 1 calc R U . . .
H17C H 0.0861 0.4138 -0.1750 0.152 Uiso 1 1 calc R U . . .
C18 C 0.24089(18) 0.4327(3) -0.17799(14) 0.0875(9) Uani 1 1 d . . . . .
H18A H 0.2024 0.5067 -0.2096 0.131 Uiso 1 1 calc R U . . .
H18B H 0.2351 0.3497 -0.2098 0.131 Uiso 1 1 calc R U . . .
H18C H 0.2993 0.4671 -0.1561 0.131 Uiso 1 1 calc R U . . .
C19 C 0.42132(14) 0.1562(3) 0.20295(14) 0.0694(7) Uani 1 1 d . . . . .
H19A H 0.4266 0.0756 0.1740 0.104 Uiso 1 1 calc R U . . .
H19B H 0.4123 0.1224 0.2462 0.104 Uiso 1 1 calc R U . . .
H19C H 0.4733 0.2124 0.2224 0.104 Uiso 1 1 calc R U . . .
C20 C 0.21026(14) 0.1798(2) 0.09090(14) 0.0588(6) Uani 1 1 d . . . . .
H20A H 0.1666 0.2453 0.0570 0.088 Uiso 1 1 calc R U . . .
H20B H 0.1976 0.1510 0.1329 0.088 Uiso 1 1 calc R U . . .
H20C H 0.2112 0.0967 0.0615 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3033(2) 0.8350(3) -0.0332(2) 0.1087(11) Uani 1 1 d . . . . .
H21A H 0.3394 0.8031 0.0193 0.163 Uiso 1 1 calc R U . . .
H21B H 0.2843 0.9314 -0.0320 0.163 Uiso 1 1 calc R U . . .
H21C H 0.3355 0.8326 -0.0631 0.163 Uiso 1 1 calc R U . . .
C22 C 0.1222(3) 0.7497(4) -0.19293(18) 0.1361(16) Uani 1 1 d . . . . .
H22A H 0.1511 0.7337 -0.2250 0.204 Uiso 1 1 calc R U . . .
H22B H 0.1039 0.8481 -0.1976 0.204 Uiso 1 1 calc R U . . .
H22C H 0.0727 0.6879 -0.2100 0.204 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 N5 1.8663(16) . ?
Al1 C19 1.956(2) . ?
Al1 C20 1.959(2) . ?
Al1 N1 1.9772(18) . ?
Al2 N6 1.8713(19) . ?
Al2 N3 1.9715(19) . ?
Al2 C22 1.974(3) . ?
Al2 C21 1.974(3) . ?
N1 C3 1.346(2) . ?
N1 N2 1.379(2) . ?
N2 C1 1.353(2) . ?
N2 C11 1.424(2) . ?
N3 C8 1.351(3) . ?
N3 N4 1.378(2) . ?
N4 C6 1.351(2) . ?
N4 C11 1.417(2) . ?
N5 C12 1.376(2) . ?
N5 C13 1.474(2) . ?
N6 C12 1.379(2) . ?
N6 C16 1.475(3) . ?
C1 C2 1.367(3) . ?
C1 C4 1.490(3) . ?
C2 C3 1.379(3) . ?
C3 C5 1.490(3) . ?
C6 C7 1.370(3) . ?
C6 C9 1.482(3) . ?
C7 C8 1.379(3) . ?
C8 C10 1.496(3) . ?
C11 C12 1.378(2) . ?
C13 C14 1.511(3) . ?
C13 C15 1.515(3) . ?
C16 C18 1.526(3) . ?
C16 C17 1.536(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Al1 C19 118.38(9) . . ?
N5 Al1 C20 109.93(9) . . ?
C19 Al1 C20 115.58(11) . . ?
N5 Al1 N1 94.62(7) . . ?
C19 Al1 N1 107.66(9) . . ?
C20 Al1 N1 108.12(9) . . ?
N6 Al2 N3 95.36(7) . . ?
N6 Al2 C22 116.20(14) . . ?
N3 Al2 C22 107.46(13) . . ?
N6 Al2 C21 112.10(12) . . ?
N3 Al2 C21 107.43(11) . . ?
C22 Al2 C21 115.75(17) . . ?
C3 N1 N2 105.65(16) . . ?
C3 N1 Al1 138.59(15) . . ?
N2 N1 Al1 113.07(11) . . ?
C1 N2 N1 110.51(15) . . ?
C1 N2 C11 129.03(17) . . ?
N1 N2 C11 120.35(15) . . ?
C8 N3 N4 105.73(17) . . ?
C8 N3 Al2 137.47(16) . . ?
N4 N3 Al2 114.63(12) . . ?
C6 N4 N3 110.50(16) . . ?
C6 N4 C11 129.25(17) . . ?
N3 N4 C11 119.72(16) . . ?
C12 N5 C13 117.28(15) . . ?
C12 N5 Al1 113.95(12) . . ?
C13 N5 Al1 128.42(12) . . ?
C12 N6 C16 116.71(17) . . ?
C12 N6 Al2 114.79(13) . . ?
C16 N6 Al2 128.48(13) . . ?
N2 C1 C2 106.63(19) . . ?
N2 C1 C4 122.78(19) . . ?
C2 C1 C4 130.6(2) . . ?
C1 C2 C3 107.57(19) . . ?
N1 C3 C2 109.60(19) . . ?
N1 C3 C5 121.8(2) . . ?
C2 C3 C5 128.6(2) . . ?
N4 C6 C7 106.74(19) . . ?
N4 C6 C9 122.29(18) . . ?
C7 C6 C9 131.0(2) . . ?
C6 C7 C8 107.6(2) . . ?
N3 C8 C7 109.5(2) . . ?
N3 C8 C10 121.1(2) . . ?
C7 C8 C10 129.4(2) . . ?
C12 C11 N4 123.91(16) . . ?
C12 C11 N2 122.79(16) . . ?
N4 C11 N2 113.26(15) . . ?
N5 C12 C11 117.85(16) . . ?
N5 C12 N6 123.74(16) . . ?
C11 C12 N6 118.40(17) . . ?
N5 C13 C14 109.72(16) . . ?
N5 C13 C15 111.36(18) . . ?
C14 C13 C15 110.78(19) . . ?
N6 C16 C18 112.0(2) . . ?
N6 C16 C17 110.0(2) . . ?
C18 C16 C17 110.6(2) . . ?

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1992425'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla La Mancha
Spain
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H44 Al2 N6, 0.5(C5 H12)'
_chemical_formula_sum            'C24.50 H47 Al2 N6'
_chemical_formula_weight         479.64

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                   9.509(4)
_cell_length_b                   9.662(4)
_cell_length_c                   19.196(10)
_cell_angle_alpha                104.121(10)
_cell_angle_beta                 95.484(10)
_cell_angle_gamma                108.221(7)
_cell_volume                     1596.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    1102
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      18.571

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10647
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             5524
_reflns_number_gt                3264
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'

_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)+(0.1493P)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         5524
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2180
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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 0.86439(14) 0.54458(14) 0.37532(6) 0.0513(4) Uani 1 1 d . . . . .
Al2 Al 0.29822(14) 0.12713(14) 0.11658(6) 0.0533(4) Uani 1 1 d . . . . .
N2 N 0.3956(3) 0.3378(3) 0.26280(15) 0.0403(7) Uani 1 1 d . . . . .
N3 N 0.7317(3) 0.6373(3) 0.32542(15) 0.0443(8) Uani 1 1 d . . . . .
N4 N 0.5982(3) 0.5676(3) 0.27524(15) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.2723(3) 0.2397(3) 0.21072(16) 0.0461(8) Uani 1 1 d . . . . .
N5 N 0.7368(3) 0.4058(3) 0.17748(15) 0.0460(8) Uani 1 1 d . . . . .
H5 H 0.8102 0.4149 0.2102 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5904(4) 0.3333(4) 0.18689(18) 0.0387(8) Uani 1 1 d . . . . .
C6 C 0.5355(4) 0.4069(4) 0.24215(18) 0.0384(8) Uani 1 1 d . . . . .
C8 C 0.3514(4) 0.3732(4) 0.3283(2) 0.0485(10) Uani 1 1 d . . . . .
C5 C 0.5400(4) 0.6708(4) 0.2616(2) 0.0504(10) Uani 1 1 d . . . . .
C3 C 0.7567(5) 0.7872(4) 0.3402(2) 0.0533(10) Uani 1 1 d . . . . .
C9 C 0.2008(5) 0.2962(5) 0.3176(2) 0.0577(11) Uani 1 1 d . . . . .
H9 H 0.1400 0.2988 0.3527 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1550(4) 0.2133(5) 0.2445(2) 0.0555(11) Uani 1 1 d . . . . .
C4 C 0.6369(5) 0.8104(5) 0.3030(2) 0.0609(12) Uani 1 1 d . . . . .
H4 H 0.6252 0.9035 0.3058 0.073 Uiso 1 1 calc R U . . .
C14 C 0.7758(5) 0.4683(5) 0.1154(2) 0.0605(12) Uani 1 1 d . . . . .
C15 C 0.6508(7) 0.3930(6) 0.0484(3) 0.0921(19) Uani 1 1 d . . . . .
H15A H 0.5573 0.3971 0.0619 0.138 Uiso 1 1 calc R U . . .
H15B H 0.6422 0.2887 0.0287 0.138 Uiso 1 1 calc R U . . .
H15C H 0.6740 0.4456 0.0121 0.138 Uiso 1 1 calc R U . . .
C16 C 0.8065(9) 0.6363(6) 0.1403(3) 0.118(3) Uani 1 1 d . . . . .
H16A H 0.7150 0.6541 0.1491 0.178 Uiso 1 1 calc R U . . .
H16B H 0.8436 0.6810 0.1032 0.178 Uiso 1 1 calc R U . . .
H16C H 0.8805 0.6814 0.1846 0.178 Uiso 1 1 calc R U . . .
C17 C 0.9198(6) 0.4409(9) 0.0987(3) 0.115(2) Uani 1 1 d . . . . .
H17A H 0.9564 0.4905 0.0630 0.173 Uiso 1 1 calc R U . . .
H17B H 0.8991 0.3335 0.0798 0.173 Uiso 1 1 calc R U . . .
H17C H 0.9945 0.4814 0.1426 0.173 Uiso 1 1 calc R U . . .
N6 N 0.5073(3) 0.1914(3) 0.14281(15) 0.0419(8) Uani 1 1 d . . . . .
C25 C 0.7703(5) 0.3226(5) 0.3499(2) 0.0655(12) Uani 1 1 d . . . . .
H25A H 0.8156 0.2857 0.3848 0.098 Uiso 1 1 calc R U . . .
H25B H 0.7848 0.2774 0.3019 0.098 Uiso 1 1 calc R U . . .
H25C H 0.6644 0.2961 0.3504 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4549(5) 0.4800(5) 0.3975(2) 0.0679(13) Uani 1 1 d . . . . .
H21A H 0.5439 0.4542 0.4042 0.102 Uiso 1 1 calc R U . . .
H21B H 0.4047 0.4717 0.4382 0.102 Uiso 1 1 calc R U . . .
H21C H 0.4824 0.5825 0.3944 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2014(5) -0.0908(5) 0.1024(3) 0.0869(17) Uani 1 1 d . . . . .
H23A H 0.2446 -0.1465 0.0674 0.130 Uiso 1 1 calc R U . . .
H23B H 0.0954 -0.1204 0.0846 0.130 Uiso 1 1 calc R U . . .
H23C H 0.2168 -0.1128 0.1481 0.130 Uiso 1 1 calc R U . . .
C20 C 0.3931(5) 0.6251(5) 0.2113(3) 0.0714(13) Uani 1 1 d . . . . .
H20A H 0.3926 0.5551 0.1661 0.107 Uiso 1 1 calc R U . . .
H20B H 0.3796 0.7137 0.2020 0.107 Uiso 1 1 calc R U . . .
H20C H 0.3125 0.5771 0.2336 0.107 Uiso 1 1 calc R U . . .
C26 C 0.8811(6) 0.6419(6) 0.4804(2) 0.0763(14) Uani 1 1 d . . . . .
H26A H 0.8049 0.6873 0.4869 0.114 Uiso 1 1 calc R U . . .
H26B H 0.9789 0.7191 0.4992 0.114 Uiso 1 1 calc R U . . .
H26C H 0.8677 0.5666 0.5063 0.114 Uiso 1 1 calc R U . . .
C27 C 1.0514(5) 0.6086(6) 0.3361(3) 0.0802(15) Uani 1 1 d . . . . .
H27A H 1.1367 0.6287 0.3729 0.120 Uiso 1 1 calc R U . . .
H27B H 1.0595 0.6992 0.3220 0.120 Uiso 1 1 calc R U . . .
H27C H 1.0487 0.5289 0.2942 0.120 Uiso 1 1 calc R U . . .
C19 C 0.8935(6) 0.9068(5) 0.3905(3) 0.0786(15) Uani 1 1 d . . . . .
H19A H 0.8887 0.9041 0.4399 0.118 Uiso 1 1 calc R U . . .
H19B H 0.8975 1.0051 0.3866 0.118 Uiso 1 1 calc R U . . .
H19C H 0.9821 0.8880 0.3773 0.118 Uiso 1 1 calc R U . . .
C22 C 0.0000(5) 0.1069(7) 0.2045(3) 0.0899(18) Uani 1 1 d . . . . .
H22A H -0.0098 0.1028 0.1537 0.135 Uiso 1 1 calc R U . . .
H22B H -0.0745 0.1431 0.2251 0.135 Uiso 1 1 calc R U . . .
H22C H -0.0146 0.0069 0.2091 0.135 Uiso 1 1 calc R U . . .
C24 C 0.2265(6) 0.2066(8) 0.0411(3) 0.0995(19) Uani 1 1 d . . . . .
H24A H 0.2692 0.3158 0.0565 0.149 Uiso 1 1 calc R U . . .
H24B H 0.1186 0.1754 0.0336 0.149 Uiso 1 1 calc R U . . .
H24C H 0.2567 0.1677 -0.0038 0.149 Uiso 1 1 calc R U . . .
C28 C 0.5888(5) 0.0897(4) 0.1111(2) 0.0539(10) Uani 1 1 d . . . . .
H28A H 0.6900 0.1512 0.1093 0.065 Uiso 1 1 calc R U . . .
H28B H 0.5377 0.0314 0.0615 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5973(5) -0.0185(5) 0.1552(3) 0.0749(14) Uani 1 1 d . . . . .
H29A H 0.6569 0.0384 0.2029 0.112 Uiso 1 1 calc R U . . .
H29B H 0.6428 -0.0878 0.1309 0.112 Uiso 1 1 calc R U . . .
H29C H 0.4976 -0.0748 0.1600 0.112 Uiso 1 1 calc R U . . .
C31 C 0.3482(10) 0.0039(10) 0.3503(7) 0.070(3) Uani 0.5 1 d . . P . .
H31A H 0.4218 0.0811 0.3365 0.106 Uiso 0.5 1 calc R U P . .
H31B H 0.2489 -0.0046 0.3295 0.106 Uiso 0.5 1 calc R U P . .
H31C H 0.3623 -0.0918 0.3327 0.106 Uiso 0.5 1 calc R U P . .
C32 C 0.3651(13) 0.0435(13) 0.4268(9) 0.101(4) Uani 0.5 1 d . . P . .
H32 H 0.3094 0.0944 0.4528 0.121 Uiso 0.5 1 calc R U P . .
C33 C 0.4860(17) -0.0060(18) 0.4635(7) 0.144(8) Uani 0.5 1 d . . P . .
H33A H 0.4630 -0.1125 0.4378 0.173 Uiso 0.5 1 calc R U P . .
H33B H 0.5810 0.0493 0.4522 0.173 Uiso 0.5 1 calc R U P . .


_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 C25 1.960(4) . ?
Al1 C26 1.975(5) . ?
Al1 C27 1.977(5) . ?
Al1 N3 2.051(3) . ?
Al2 N6 1.865(3) . ?
Al2 N1 1.950(3) . ?
Al2 C23 1.954(5) . ?
Al2 C24 1.958(5) . ?
N2 C8 1.363(4) . ?
N2 N1 1.375(4) . ?
N2 C6 1.431(4) . ?
N3 C3 1.344(5) . ?
N3 N4 1.381(4) . ?
N4 C5 1.348(5) . ?
N4 C6 1.427(4) . ?
N1 C10 1.331(5) . ?
N5 C12 1.401(4) . ?
N5 C14 1.490(5) . ?
C12 N6 1.360(4) . ?
C12 C6 1.369(5) . ?
C8 C9 1.359(5) . ?
C8 C21 1.497(5) . ?
C5 C4 1.364(5) . ?
C5 C20 1.492(6) . ?
C3 C4 1.393(6) . ?
C3 C19 1.495(6) . ?
C9 C10 1.384(6) . ?
C10 C22 1.507(6) . ?
C14 C16 1.499(7) . ?
C14 C15 1.519(6) . ?
C14 C17 1.522(7) . ?
N6 C28 1.486(5) . ?
C28 C29 1.513(6) . ?
C31 C32 1.403(16) . ?
C32 C33 1.55(2) . ?
C33 C33 1.37(3) 2_656 ?

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
C25 Al1 C26 111.6(2) . . ?
C25 Al1 C27 112.5(2) . . ?
C26 Al1 C27 115.4(2) . . ?
C25 Al1 N3 111.20(17) . . ?
C26 Al1 N3 103.25(18) . . ?
C27 Al1 N3 101.97(19) . . ?
N6 Al2 N1 94.29(13) . . ?
N6 Al2 C23 112.4(2) . . ?
N1 Al2 C23 109.20(19) . . ?
N6 Al2 C24 114.6(2) . . ?
N1 Al2 C24 108.2(2) . . ?
C23 Al2 C24 115.7(3) . . ?
C8 N2 N1 109.1(3) . . ?
C8 N2 C6 129.2(3) . . ?
N1 N2 C6 120.7(3) . . ?
C3 N3 N4 105.1(3) . . ?
C3 N3 Al1 124.5(3) . . ?
N4 N3 Al1 130.3(2) . . ?
C5 N4 N3 111.2(3) . . ?
C5 N4 C6 125.9(3) . . ?
N3 N4 C6 122.9(3) . . ?
C10 N1 N2 106.8(3) . . ?
C10 N1 Al2 130.3(3) . . ?
N2 N1 Al2 120.5(2) . . ?
C12 N5 C14 125.3(3) . . ?
N6 C12 C6 121.4(3) . . ?
N6 C12 N5 120.1(3) . . ?
C6 C12 N5 118.5(3) . . ?
C12 C6 N4 122.4(3) . . ?
C12 C6 N2 123.7(3) . . ?
N4 C6 N2 113.0(3) . . ?
C9 C8 N2 107.3(3) . . ?
C9 C8 C21 128.5(4) . . ?
N2 C8 C21 124.2(3) . . ?
N4 C5 C4 106.8(4) . . ?
N4 C5 C20 122.0(4) . . ?
C4 C5 C20 131.2(4) . . ?
N3 C3 C4 109.8(4) . . ?
N3 C3 C19 123.3(4) . . ?
C4 C3 C19 126.9(4) . . ?
C8 C9 C10 107.1(3) . . ?
N1 C10 C9 109.6(3) . . ?
N1 C10 C22 121.8(4) . . ?
C9 C10 C22 128.7(4) . . ?
C5 C4 C3 107.1(4) . . ?
N5 C14 C16 108.1(3) . . ?
N5 C14 C15 112.1(3) . . ?
C16 C14 C15 110.3(5) . . ?
N5 C14 C17 106.4(4) . . ?
C16 C14 C17 109.2(5) . . ?
C15 C14 C17 110.7(4) . . ?
C12 N6 C28 118.0(3) . . ?
C12 N6 Al2 122.1(3) . . ?
C28 N6 Al2 119.8(2) . . ?
N6 C28 C29 112.0(3) . . ?
C31 C32 C33 113.2(10) . . ?
C33 C33 C32 124.7(17) 2_656 . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

