# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_al-h_auto
_database_code_depnum_ccdc_archive 'CCDC 2293553'
loop_
_audit_author_name
_audit_author_address
'Ben Yan'
;Beijing Insititute of Technology
China
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H53 Al N2 O2'
_chemical_formula_sum            'C44 H52 Al N2 O2'
_chemical_formula_weight         667.85
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3973(4)
_cell_length_b                   8.7653(3)
_cell_length_c                   38.0302(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.076(3)
_cell_angle_gamma                90
_cell_volume                     3799.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11808
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.6170
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22198
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.001
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -8.68   0.38    1.15    --   -6.91 -50.00 -74.00   64
  2  ω    -18.00  34.06   0.38    1.15    --    3.55 -99.00  30.00  137
  3  ω    -78.00 -51.78   0.38    1.15    --   -6.91 -50.00 -74.00   69
  4  ω     -7.00  32.14   0.38    1.15    --    3.55 -99.00-150.00  103
  5  ω      6.00  34.12   0.38    1.15    --    3.55 -99.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151766000
_diffrn_orient_matrix_UB_12      0.0491417000
_diffrn_orient_matrix_UB_13      0.0141208000
_diffrn_orient_matrix_UB_21      -0.0589848000
_diffrn_orient_matrix_UB_22      -0.0015091000
_diffrn_orient_matrix_UB_23      0.0059315000
_diffrn_orient_matrix_UB_31      0.0129462000
_diffrn_orient_matrix_UB_32      -0.0642564000
_diffrn_orient_matrix_UB_33      0.0106298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6731
_reflns_number_total             8833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+1.0101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18), C40(H40), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C29(H29), C16(H16), C27(H27), C48(H48), C28(H28), C15(H15),
 C14(H14), C26(H26), C34(H34), C35(H35), C44(H44), C33(H33), C47(H47), C45(H45),
  C46(H46)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C20(H20A,H20B,H20C), C42(H42A,H42B,H42C), C19(H19A,H19B,H19C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61958(3) 0.29968(4) 0.61522(2) 0.01906(9) Uani 1 1 d . . . . .
O11 O 0.61475(7) 0.23116(11) 0.66044(2) 0.0232(2) Uani 1 1 d . . . . .
O6 O 0.62130(8) 0.48396(11) 0.59383(2) 0.0249(2) Uani 1 1 d . . . . .
N7 N 0.79760(9) 0.33217(12) 0.62207(3) 0.0200(2) Uani 1 1 d . . . . .
N2 N 0.43940(9) 0.31848(12) 0.61843(3) 0.0208(2) Uani 1 1 d . . . . .
C5 C 0.54683(11) 0.53485(15) 0.57032(3) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.86533(11) 0.44835(15) 0.60414(3) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.69191(11) 0.14090(15) 0.67525(3) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.85894(11) 0.23391(15) 0.64044(3) 0.0228(3) Uani 1 1 d . . . . .
C24 C 0.65038(11) 0.04985(15) 0.70590(3) 0.0220(3) Uani 1 1 d . . . . .
C31 C 0.37008(11) 0.24042(16) 0.64488(3) 0.0229(3) Uani 1 1 d . . . . .
C17 C 0.90059(11) 0.42478(16) 0.56926(4) 0.0256(3) Uani 1 1 d . . . . .
C13 C 0.89592(11) 0.58115(16) 0.62270(4) 0.0251(3) Uani 1 1 d . . . . .
C36 C 0.33038(11) 0.09091(16) 0.63874(4) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.80557(11) 0.12933(15) 0.66414(3) 0.0238(3) Uani 1 1 d . . . . .
H9 H 0.851487 0.046866 0.672730 0.029 Uiso 1 1 calc R U . . .
C43 C 0.59213(12) 0.65519(15) 0.54621(4) 0.0246(3) Uani 1 1 d . . . . .
C25 C 0.53124(12) 0.02039(17) 0.70976(4) 0.0285(3) Uani 1 1 d . . . . .
H25 H 0.476640 0.063356 0.693672 0.034 Uiso 1 1 calc R U . . .
C29 C 0.72814(13) -0.01007(17) 0.73064(4) 0.0289(3) Uani 1 1 d . . . . .
H29 H 0.809488 0.012317 0.728924 0.035 Uiso 1 1 calc R U . . .
C3 C 0.37952(11) 0.39102(16) 0.59413(4) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.43352(12) 0.48682(17) 0.56868(4) 0.0270(3) Uani 1 1 d . . . . .
C16 C 0.96764(12) 0.53880(18) 0.55334(4) 0.0326(3) Uani 1 1 d . . . . .
H16 H 0.992496 0.525423 0.529704 0.039 Uiso 1 1 calc R U . . .
C32 C 0.34421(12) 0.31735(17) 0.67619(4) 0.0293(3) Uani 1 1 d . . . . .
C21 C 0.86821(13) 0.28288(18) 0.54874(4) 0.0315(3) Uani 1 1 d . . . . .
H21 H 0.825602 0.212543 0.565019 0.038 Uiso 1 1 calc R U . . .
C27 C 0.56984(15) -0.13366(18) 0.76060(4) 0.0361(4) Uani 1 1 d . . . . .
H27 H 0.542511 -0.198381 0.778881 0.043 Uiso 1 1 calc R U . . .
C48 C 0.53165(14) 0.69710(18) 0.51580(4) 0.0337(3) Uani 1 1 d . . . . .
H48 H 0.460506 0.646821 0.509847 0.040 Uiso 1 1 calc R U . . .
C28 C 0.68797(14) -0.10179(18) 0.75766(4) 0.0345(3) Uani 1 1 d . . . . .
H28 H 0.741824 -0.142924 0.774224 0.041 Uiso 1 1 calc R U . . .
C15 C 0.99861(13) 0.66959(19) 0.57087(4) 0.0355(4) Uani 1 1 d . . . . .
H15 H 1.044557 0.745184 0.559443 0.043 Uiso 1 1 calc R U . . .
C14 C 0.96264(13) 0.69090(17) 0.60525(4) 0.0318(3) Uani 1 1 d . . . . .
H14 H 0.983786 0.782035 0.617199 0.038 Uiso 1 1 calc R U . . .
C18 C 0.85552(13) 0.60740(17) 0.66025(4) 0.0314(3) Uani 1 1 d . . . . .
H18 H 0.843995 0.504820 0.671227 0.038 Uiso 1 1 calc R U . . .
C26 C 0.49167(14) -0.07144(19) 0.73699(4) 0.0360(4) Uani 1 1 d . . . . .
H26 H 0.410154 -0.091511 0.739354 0.043 Uiso 1 1 calc R U . . .
C34 C 0.23000(13) 0.09913(19) 0.69469(4) 0.0372(4) Uani 1 1 d . . . . .
H34 H 0.180321 0.051814 0.711508 0.045 Uiso 1 1 calc R U . . .
C35 C 0.25919(12) 0.02330(18) 0.66417(4) 0.0320(3) Uani 1 1 d . . . . .
H35 H 0.230260 -0.077008 0.660379 0.038 Uiso 1 1 calc R U . . .
C44 C 0.69624(13) 0.72935(18) 0.55431(4) 0.0368(4) Uani 1 1 d . . . . .
H44 H 0.738885 0.701738 0.574830 0.044 Uiso 1 1 calc R U . . .
C30 C 0.99132(12) 0.23030(19) 0.63923(4) 0.0343(3) Uani 1 1 d . . . . .
H30A H 1.017432 0.231882 0.614695 0.051 Uiso 1 1 calc R U . . .
H30B H 1.019703 0.137090 0.650653 0.051 Uiso 1 1 calc R U . . .
H30C H 1.022742 0.319580 0.651571 0.051 Uiso 1 1 calc R U . . .
C33 C 0.27297(13) 0.24356(19) 0.70075(4) 0.0368(4) Uani 1 1 d . . . . .
H33 H 0.253787 0.294102 0.722082 0.044 Uiso 1 1 calc R U . . .
C40 C 0.36856(13) -0.00058(17) 0.60687(4) 0.0335(3) Uani 1 1 d . . . . .
H40 H 0.403188 0.071949 0.589440 0.040 Uiso 1 1 calc R U . . .
C37 C 0.39211(14) 0.47474(18) 0.68436(4) 0.0375(4) Uani 1 1 d . . . . .
H37 H 0.441591 0.507231 0.663993 0.045 Uiso 1 1 calc R U . . .
C47 C 0.57451(17) 0.8115(2) 0.49419(4) 0.0446(4) Uani 1 1 d . . . . .
H47 H 0.532609 0.839562 0.473572 0.054 Uiso 1 1 calc R U . . .
C23 C 0.78528(14) 0.3223(2) 0.51845(4) 0.0430(4) Uani 1 1 d . . . . .
H23A H 0.713648 0.368669 0.527848 0.064 Uiso 1 1 calc R U . . .
H23B H 0.765106 0.229107 0.505547 0.064 Uiso 1 1 calc R U . . .
H23C H 0.823928 0.394363 0.502526 0.064 Uiso 1 1 calc R U . . .
C22 C 0.97649(15) 0.1983(2) 0.53492(5) 0.0422(4) Uani 1 1 d . . . . .
H22A H 1.021428 0.266054 0.519492 0.063 Uiso 1 1 calc R U . . .
H22B H 0.951512 0.108009 0.521665 0.063 Uiso 1 1 calc R U . . .
H22C H 1.025742 0.166617 0.554762 0.063 Uiso 1 1 calc R U . . .
C49 C 0.24725(13) 0.3817(2) 0.59182(5) 0.0426(4) Uani 1 1 d . . . . .
H49A H 0.223782 0.276028 0.587179 0.064 Uiso 1 1 calc R U . . .
H49B H 0.219403 0.447344 0.572687 0.064 Uiso 1 1 calc R U . . .
H49C H 0.212831 0.415681 0.614081 0.064 Uiso 1 1 calc R U . . .
C20 C 0.94489(15) 0.6934(2) 0.68286(4) 0.0426(4) Uani 1 1 d . . . . .
H20A H 1.020827 0.641219 0.681775 0.064 Uiso 1 1 calc R U . . .
H20B H 0.917611 0.696369 0.707275 0.064 Uiso 1 1 calc R U . . .
H20C H 0.953448 0.797828 0.673994 0.064 Uiso 1 1 calc R U . . .
C45 C 0.73813(17) 0.8438(2) 0.53249(5) 0.0520(5) Uani 1 1 d . . . . .
H45 H 0.809211 0.894647 0.538238 0.062 Uiso 1 1 calc R U . . .
C42 C 0.46440(16) -0.1137(2) 0.61765(5) 0.0477(4) Uani 1 1 d . . . . .
H42A H 0.529093 -0.058548 0.628917 0.072 Uiso 1 1 calc R U . . .
H42B H 0.493573 -0.166879 0.596747 0.072 Uiso 1 1 calc R U . . .
H42C H 0.431869 -0.188239 0.634200 0.072 Uiso 1 1 calc R U . . .
C46 C 0.67751(17) 0.8842(2) 0.50257(5) 0.0496(5) Uani 1 1 d . . . . .
H46 H 0.706959 0.962450 0.487717 0.059 Uiso 1 1 calc R U . . .
C19 C 0.73731(15) 0.6891(2) 0.66112(5) 0.0472(4) Uani 1 1 d . . . . .
H19A H 0.745404 0.790539 0.650573 0.071 Uiso 1 1 calc R U . . .
H19B H 0.711127 0.699336 0.685536 0.071 Uiso 1 1 calc R U . . .
H19C H 0.679478 0.629781 0.647790 0.071 Uiso 1 1 calc R U . . .
C39 C 0.47085(17) 0.4713(2) 0.71707(5) 0.0521(5) Uani 1 1 d . . . . .
H39A H 0.424337 0.440712 0.737544 0.078 Uiso 1 1 calc R U . . .
H39B H 0.503888 0.573081 0.721095 0.078 Uiso 1 1 calc R U . . .
H39C H 0.534652 0.398040 0.713482 0.078 Uiso 1 1 calc R U . . .
C41 C 0.26712(18) -0.0844(2) 0.58888(5) 0.0549(5) Uani 1 1 d . . . . .
H41A H 0.234681 -0.160705 0.605004 0.082 Uiso 1 1 calc R U . . .
H41B H 0.295914 -0.135202 0.567619 0.082 Uiso 1 1 calc R U . . .
H41C H 0.205819 -0.011024 0.582502 0.082 Uiso 1 1 calc R U . . .
C38 C 0.29437(18) 0.5923(2) 0.68870(6) 0.0558(5) Uani 1 1 d . . . . .
H38A H 0.246492 0.595286 0.667291 0.084 Uiso 1 1 calc R U . . .
H38B H 0.328887 0.693142 0.692865 0.084 Uiso 1 1 calc R U . . .
H38C H 0.244986 0.564054 0.708748 0.084 Uiso 1 1 calc R U . . .
H H 0.6267(13) 0.1701(18) 0.5898(4) 0.031(4) Uiso 1 1 d . . . . .
H4 H 0.3831(14) 0.5321(19) 0.5525(4) 0.037(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O11 1.8224(10) . ?
Al1 O6 1.8088(10) . ?
Al1 N7 2.0649(11) . ?
Al1 N2 2.0639(11) . ?
Al1 H 1.494(16) . ?
O11 C10 1.3096(15) . ?
O6 C5 1.3101(15) . ?
N7 C12 1.4490(16) . ?
N7 C8 1.3104(17) . ?
N2 C31 1.4512(16) . ?
N2 C3 1.3123(17) . ?
C5 C43 1.4904(18) . ?
C5 C4 1.3597(19) . ?
C12 C17 1.4018(19) . ?
C12 C13 1.4052(19) . ?
C10 C24 1.4905(17) . ?
C10 C9 1.3669(18) . ?
C8 C9 1.4229(18) . ?
C8 C30 1.5098(18) . ?
C24 C25 1.3901(19) . ?
C24 C29 1.3944(19) . ?
C31 C36 1.406(2) . ?
C31 C32 1.400(2) . ?
C17 C16 1.3966(19) . ?
C17 C21 1.514(2) . ?
C13 C14 1.3948(19) . ?
C13 C18 1.5186(19) . ?
C36 C35 1.3952(19) . ?
C36 C40 1.518(2) . ?
C9 H9 0.9500 . ?
C43 C48 1.395(2) . ?
C43 C44 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(2) . ?
C3 C4 1.4222(19) . ?
C3 C49 1.5122(19) . ?
C4 H4 0.930(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.516(2) . ?
C21 H21 1.0000 . ?
C21 C23 1.529(2) . ?
C21 C22 1.533(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(2) . ?
C27 C26 1.377(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.385(2) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.531(2) . ?
C18 C19 1.526(2) . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.379(2) . ?
C34 C33 1.377(2) . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.387(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33 0.9500 . ?
C40 H40 1.0000 . ?
C40 C42 1.531(2) . ?
C40 C41 1.531(2) . ?
C37 H37 1.0000 . ?
C37 C39 1.533(3) . ?
C37 C38 1.527(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.373(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 H46 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Al1 N7 87.56(4) . . ?
O11 Al1 N2 86.52(4) . . ?
O11 Al1 H 111.2(6) . . ?
O6 Al1 O11 135.98(5) . . ?
O6 Al1 N7 85.55(4) . . ?
O6 Al1 N2 88.09(4) . . ?
O6 Al1 H 112.8(6) . . ?
N7 Al1 H 97.6(6) . . ?
N2 Al1 N7 163.55(5) . . ?
N2 Al1 H 98.8(6) . . ?
C10 O11 Al1 125.72(8) . . ?
C5 O6 Al1 127.13(9) . . ?
C12 N7 Al1 124.17(8) . . ?
C8 N7 Al1 120.00(9) . . ?
C8 N7 C12 115.38(11) . . ?
C31 N2 Al1 123.09(8) . . ?
C3 N2 Al1 120.91(9) . . ?
C3 N2 C31 115.67(11) . . ?
O6 C5 C43 115.86(11) . . ?
O6 C5 C4 122.71(12) . . ?
C4 C5 C43 121.37(12) . . ?
C17 C12 N7 119.69(12) . . ?
C17 C12 C13 121.76(12) . . ?
C13 C12 N7 118.54(11) . . ?
O11 C10 C24 116.49(11) . . ?
O11 C10 C9 123.23(12) . . ?
C9 C10 C24 120.27(11) . . ?
N7 C8 C9 122.20(12) . . ?
N7 C8 C30 122.01(12) . . ?
C9 C8 C30 115.71(12) . . ?
C25 C24 C10 119.56(12) . . ?
C25 C24 C29 118.61(12) . . ?
C29 C24 C10 121.81(12) . . ?
C36 C31 N2 120.00(12) . . ?
C32 C31 N2 118.54(12) . . ?
C32 C31 C36 121.46(12) . . ?
C12 C17 C21 122.61(12) . . ?
C16 C17 C12 117.55(13) . . ?
C16 C17 C21 119.84(12) . . ?
C12 C13 C18 121.51(12) . . ?
C14 C13 C12 117.86(12) . . ?
C14 C13 C18 120.61(13) . . ?
C31 C36 C40 122.17(12) . . ?
C35 C36 C31 117.92(14) . . ?
C35 C36 C40 119.79(13) . . ?
C10 C9 C8 123.65(12) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C48 C43 C5 121.69(13) . . ?
C44 C43 C5 119.46(13) . . ?
C44 C43 C48 118.84(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.33(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.63(14) . . ?
C28 C29 H29 119.7 . . ?
N2 C3 C4 122.70(12) . . ?
N2 C3 C49 122.17(12) . . ?
C4 C3 C49 115.12(12) . . ?
C5 C4 C3 124.29(13) . . ?
C5 C4 H4 119.0(10) . . ?
C3 C4 H4 115.8(10) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.86(13) . . ?
C15 C16 H16 119.1 . . ?
C31 C32 C37 122.44(13) . . ?
C33 C32 C31 117.96(14) . . ?
C33 C32 C37 119.59(14) . . ?
C17 C21 H21 107.8 . . ?
C17 C21 C23 110.66(13) . . ?
C17 C21 C22 112.23(12) . . ?
C23 C21 H21 107.8 . . ?
C23 C21 C22 110.37(13) . . ?
C22 C21 H21 107.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.84(14) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.54(15) . . ?
C47 C48 H48 119.7 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.13(14) . . ?
C27 C28 H28 119.9 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.71(13) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.27(14) . . ?
C15 C14 H14 119.4 . . ?
C13 C18 H18 107.2 . . ?
C13 C18 C20 113.60(13) . . ?
C13 C18 C19 111.10(13) . . ?
C20 C18 H18 107.2 . . ?
C19 C18 H18 107.2 . . ?
C19 C18 C20 110.10(13) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.40(14) . . ?
C27 C26 H26 119.8 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.87(13) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.33(15) . . ?
C34 C35 H35 119.3 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.06(15) . . ?
C45 C44 H44 120.0 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.37(15) . . ?
C34 C33 H33 119.3 . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C42 109.49(13) . . ?
C36 C40 C41 113.17(14) . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C41 C40 C42 110.30(14) . . ?
C32 C37 H37 107.7 . . ?
C32 C37 C39 111.03(14) . . ?
C32 C37 C38 111.96(14) . . ?
C39 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 110.58(15) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.02(16) . . ?
C46 C47 H47 120.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C49 H49A 109.5 . . ?
C3 C49 H49B 109.5 . . ?
C3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.53(17) . . ?
C46 C45 H45 119.7 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C46 C45 120.01(15) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O11 C10 C24 -156.05(9) . . . . ?
Al1 O11 C10 C9 24.71(18) . . . . ?
Al1 O6 C5 C43 -154.86(9) . . . . ?
Al1 O6 C5 C4 27.90(19) . . . . ?
Al1 N7 C12 C17 -79.18(14) . . . . ?
Al1 N7 C12 C13 102.11(12) . . . . ?
Al1 N7 C8 C9 -18.17(17) . . . . ?
Al1 N7 C8 C30 165.20(11) . . . . ?
Al1 N2 C31 C36 -87.07(13) . . . . ?
Al1 N2 C31 C32 92.99(13) . . . . ?
Al1 N2 C3 C4 -13.50(19) . . . . ?
Al1 N2 C3 C49 168.10(12) . . . . ?
O11 Al1 O6 C5 -122.98(11) . . . . ?
O11 C10 C24 C25 22.77(18) . . . . ?
O11 C10 C24 C29 -158.66(13) . . . . ?
O11 C10 C9 C8 13.2(2) . . . . ?
O6 Al1 O11 C10 -122.79(11) . . . . ?
O6 C5 C43 C48 166.73(13) . . . . ?
O6 C5 C43 C44 -14.17(19) . . . . ?
O6 C5 C4 C3 7.4(2) . . . . ?
N7 Al1 O11 C10 -41.76(11) . . . . ?
N7 Al1 O6 C5 155.19(11) . . . . ?
N7 C12 C17 C16 -178.79(12) . . . . ?
N7 C12 C17 C21 1.6(2) . . . . ?
N7 C12 C13 C14 179.05(12) . . . . ?
N7 C12 C13 C18 -2.49(19) . . . . ?
N7 C8 C9 C10 -13.6(2) . . . . ?
N2 Al1 O11 C10 153.59(11) . . . . ?
N2 Al1 O6 C5 -39.99(11) . . . . ?
N2 C31 C36 C35 -176.90(12) . . . . ?
N2 C31 C36 C40 6.98(19) . . . . ?
N2 C31 C32 C33 177.16(12) . . . . ?
N2 C31 C32 C37 -3.9(2) . . . . ?
N2 C3 C4 C5 -12.1(2) . . . . ?
C5 C43 C48 C47 178.71(14) . . . . ?
C5 C43 C44 C45 -178.65(15) . . . . ?
C12 N7 C8 C9 169.25(12) . . . . ?
C12 N7 C8 C30 -7.38(18) . . . . ?
C12 C17 C16 C15 0.1(2) . . . . ?
C12 C17 C21 C23 113.31(15) . . . . ?
C12 C17 C21 C22 -122.91(15) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C13 C18 C20 145.73(14) . . . . ?
C12 C13 C18 C19 -89.47(17) . . . . ?
C10 C24 C25 C26 176.29(13) . . . . ?
C10 C24 C29 C28 -176.10(13) . . . . ?
C8 N7 C12 C17 93.05(15) . . . . ?
C8 N7 C12 C13 -85.66(15) . . . . ?
C24 C10 C9 C8 -166.04(13) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C24 C29 C28 C27 -0.7(2) . . . . ?
C31 N2 C3 C4 172.86(13) . . . . ?
C31 N2 C3 C49 -5.5(2) . . . . ?
C31 C36 C35 C34 -1.1(2) . . . . ?
C31 C36 C40 C42 101.02(16) . . . . ?
C31 C36 C40 C41 -135.50(15) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C31 C32 C37 C39 -117.57(16) . . . . ?
C31 C32 C37 C38 118.30(16) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
C17 C12 C13 C18 178.82(13) . . . . ?
C17 C16 C15 C14 -0.3(2) . . . . ?
C13 C12 C17 C16 -0.1(2) . . . . ?
C13 C12 C17 C21 -179.76(13) . . . . ?
C36 C31 C32 C33 -2.8(2) . . . . ?
C36 C31 C32 C37 176.19(13) . . . . ?
C9 C10 C24 C25 -157.97(13) . . . . ?
C9 C10 C24 C29 20.6(2) . . . . ?
C43 C5 C4 C3 -169.66(13) . . . . ?
C43 C48 C47 C46 0.2(3) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C25 C24 C29 C28 2.5(2) . . . . ?
C29 C24 C25 C26 -2.3(2) . . . . ?
C3 N2 C31 C36 86.42(15) . . . . ?
C3 N2 C31 C32 -93.52(15) . . . . ?
C4 C5 C43 C48 -16.0(2) . . . . ?
C4 C5 C43 C44 163.11(15) . . . . ?
C16 C17 C21 C23 -66.32(17) . . . . ?
C16 C17 C21 C22 57.46(18) . . . . ?
C16 C15 C14 C13 0.5(2) . . . . ?
C32 C31 C36 C35 3.04(19) . . . . ?
C32 C31 C36 C40 -173.08(13) . . . . ?
C21 C17 C16 C15 179.71(14) . . . . ?
C48 C43 C44 C45 0.5(2) . . . . ?
C48 C47 C46 C45 -0.2(3) . . . . ?
C28 C27 C26 C25 1.5(2) . . . . ?
C14 C13 C18 C20 -35.9(2) . . . . ?
C14 C13 C18 C19 88.94(17) . . . . ?
C18 C13 C14 C15 -179.03(14) . . . . ?
C26 C27 C28 C29 -1.3(2) . . . . ?
C35 C36 C40 C42 -75.03(17) . . . . ?
C35 C36 C40 C41 48.45(19) . . . . ?
C35 C34 C33 C32 1.4(2) . . . . ?
C44 C43 C48 C47 -0.4(2) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C30 C8 C9 C10 163.21(14) . . . . ?
C33 C32 C37 C39 61.39(18) . . . . ?
C33 C32 C37 C38 -62.7(2) . . . . ?
C33 C34 C35 C36 -1.1(2) . . . . ?
C40 C36 C35 C34 175.13(13) . . . . ?
C37 C32 C33 C34 -178.45(14) . . . . ?
C49 C3 C4 C5 166.37(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.752
