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

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

data_9a
_database_code_depnum_ccdc_archive 'CCDC 1973118'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H49 Al N2 O'
_chemical_formula_sum            'C36 H49 Al N2 O'
_chemical_formula_weight         552.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H49AlN2O
_chemical_oxdiff_usercomment     TH481
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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 21/c'
_space_group_name_Hall           '-P 2ybc'
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                   9.1329(4)
_cell_length_b                   36.3892(15)
_cell_length_c                   10.2426(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.380(3)
_cell_angle_gamma                90
_cell_volume                     3382.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      27.0570
_cell_measurement_theta_min      3.0590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -3 0.1229
3 5 -3 0.1289
-3 -5 3 0.1289
1 5 1 0.1218
-3 5 3 0.0919
0 1 0 0.1814
3 -5 -3 0.2185
0 -1 0 0.2460
1 5 3 0.1246
2 5 2 0.1234
-1 -5 1 0.1761
4 0 5 0.1051
-5 -3 0 0.1883

_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.256
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0015 -4.9942 -2.9967 -0.0438 -0.2151 -0.0697
2.9989 4.9859 -3.0024 -0.0088 -0.0315 -0.3102
-2.9989 -4.9859 3.0024 0.0088 0.0315 0.3102
1.0007 4.9914 0.9970 0.0263 0.1329 -0.0569
-2.9979 5.0057 3.0024 -0.1113 0.1672 0.2387
0.0001 0.9992 0.0000 -0.0120 0.0136 -0.0071
2.9979 -5.0057 -3.0024 0.1113 -0.1672 -0.2387
-0.0001 -0.9992 -0.0000 0.0120 -0.0136 0.0071
1.0014 4.9903 2.9948 0.0955 0.2311 0.0133
2.0008 4.9870 1.9940 0.1126 0.1980 -0.0781
-0.9999 -4.9925 1.0008 0.0430 -0.0347 0.1272
4.0010 -0.0183 4.9869 0.3799 0.3094 -0.0497
-4.9994 -2.9782 0.0095 -0.2224 -0.1206 0.3032

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11733
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  50.00   1.00    4.96    --  -13.18  57.00-120.00   80
  2  ω    -78.00   4.00   1.00    4.96    --  -13.18 -37.00  60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517224000
_diffrn_orient_matrix_UB_12      -0.0120237000
_diffrn_orient_matrix_UB_13      0.0346343000
_diffrn_orient_matrix_UB_21      0.0161350000
_diffrn_orient_matrix_UB_22      0.0135801000
_diffrn_orient_matrix_UB_23      0.0491460000
_diffrn_orient_matrix_UB_31      -0.0563175000
_diffrn_orient_matrix_UB_32      -0.0071457000
_diffrn_orient_matrix_UB_33      0.0351951000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5004
_reflns_number_total             6749
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.088
_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)+(0.0633P)²+0.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1620
_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.54106(7) 0.37757(2) 0.43600(6) 0.02216(18) Uani 1 1 d . . . . .
O31 O 0.57113(17) 0.34719(4) 0.56598(14) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.50577(19) 0.35144(5) 0.27647(16) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.72255(19) 0.39909(5) 0.40245(17) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.6203(2) 0.33890(6) 0.2166(2) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.7635(2) 0.35175(6) 0.2487(2) 0.0263(5) Uani 1 1 d . . . . .
H2 H 0.836876 0.338689 0.212826 0.032 Uiso 1 1 calc R . . . .
C3 C 0.8114(2) 0.38171(6) 0.3277(2) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.5950(3) 0.31047(7) 0.1104(2) 0.0362(6) Uani 1 1 d . . . . .
H4A H 0.553386 0.288817 0.145111 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.687083 0.304385 0.078795 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.528350 0.320011 0.039426 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.9680(3) 0.39371(7) 0.3249(3) 0.0367(6) Uani 1 1 d . . . . .
H5A H 0.981034 0.417771 0.362894 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.990820 0.394358 0.235679 0.055 Uiso 1 1 calc GR . . . .
H5C H 1.032599 0.376695 0.374418 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.3597(2) 0.34264(6) 0.2138(2) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.2995(3) 0.36479(7) 0.1089(2) 0.0333(6) Uani 1 1 d . . . . .
C8 C 0.1668(3) 0.35387(7) 0.0397(2) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.126960 0.367808 -0.031664 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0933(3) 0.32315(7) 0.0739(2) 0.0372(6) Uani 1 1 d . . . . .
H9 H 0.006612 0.315913 0.024396 0.045 Uiso 1 1 calc R . . . .
C10 C 0.1487(3) 0.30304(7) 0.1823(2) 0.0340(6) Uani 1 1 d . . . . .
H10 H 0.096276 0.282812 0.207410 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2821(2) 0.31235(6) 0.2553(2) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.3747(3) 0.39969(8) 0.0693(3) 0.0482(8) Uani 1 1 d . . . . .
H12 H 0.458211 0.404554 0.135774 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4346(4) 0.39607(10) -0.0631(4) 0.0753(11) Uani 1 1 d . . . . .
H13A H 0.508009 0.377100 -0.058191 0.113 Uiso 1 1 calc GR . . . .
H13B H 0.477767 0.418970 -0.085281 0.113 Uiso 1 1 calc GR . . . .
H13C H 0.355611 0.389864 -0.129256 0.113 Uiso 1 1 calc GR . . . .
C14 C 0.2710(4) 0.43253(8) 0.0666(3) 0.0660(9) Uani 1 1 d . . . . .
H14A H 0.189676 0.428811 0.000069 0.099 Uiso 1 1 calc GR . . . .
H14B H 0.323165 0.454424 0.047253 0.099 Uiso 1 1 calc GR . . . .
H14C H 0.234866 0.435048 0.150598 0.099 Uiso 1 1 calc GR . . . .
C15 C 0.3333(3) 0.29100(6) 0.3786(2) 0.0335(6) Uani 1 1 d . . . . .
H15 H 0.438134 0.296234 0.402159 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2501(3) 0.30411(9) 0.4909(3) 0.0523(8) Uani 1 1 d . . . . .
H16A H 0.266581 0.329946 0.504477 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.284759 0.290988 0.569595 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.146690 0.299639 0.469243 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.3155(3) 0.24952(7) 0.3612(3) 0.0562(8) Uani 1 1 d . . . . .
H17A H 0.212893 0.243612 0.342414 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.355140 0.237313 0.440390 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.367382 0.241543 0.289675 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.7701(2) 0.43306(6) 0.4687(2) 0.0271(5) Uani 1 1 d . . . . .
C19 C 0.8434(3) 0.43175(7) 0.5967(2) 0.0332(6) Uani 1 1 d . . . . .
C20 C 0.8816(3) 0.46508(8) 0.6589(3) 0.0453(7) Uani 1 1 d . . . . .
H20 H 0.929953 0.464906 0.743766 0.054 Uiso 1 1 calc R . . . .
C21 C 0.8493(3) 0.49797(8) 0.5979(3) 0.0506(8) Uani 1 1 d . . . . .
H21 H 0.875966 0.519854 0.641037 0.061 Uiso 1 1 calc R . . . .
C22 C 0.7779(3) 0.49866(7) 0.4734(3) 0.0458(7) Uani 1 1 d . . . . .
H22 H 0.757520 0.521232 0.432801 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7349(3) 0.46679(6) 0.4059(3) 0.0344(6) Uani 1 1 d . . . . .
C24 C 0.8856(3) 0.39591(7) 0.6662(2) 0.0398(6) Uani 1 1 d . . . . .
H24 H 0.847968 0.375778 0.608387 0.048 Uiso 1 1 calc R . . . .
C25 C 1.0533(3) 0.39172(9) 0.6918(3) 0.0575(8) Uani 1 1 d . . . . .
H25A H 1.095755 0.394585 0.610765 0.086 Uiso 1 1 calc GR . . . .
H25B H 1.076924 0.367788 0.727572 0.086 Uiso 1 1 calc GR . . . .
H25C H 1.092307 0.410163 0.753089 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.8172(4) 0.39220(9) 0.7945(3) 0.0596(9) Uani 1 1 d . . . . .
H26A H 0.858027 0.410500 0.855495 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.837874 0.368194 0.830800 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.712499 0.395560 0.778003 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.6535(3) 0.46887(7) 0.2691(3) 0.0495(8) Uani 1 1 d . . . . .
H27 H 0.599655 0.445724 0.253047 0.059 Uiso 1 1 calc R . . . .
C28 C 0.5411(4) 0.49981(9) 0.2524(4) 0.0753(11) Uani 1 1 d . . . . .
H28A H 0.476851 0.498223 0.320219 0.113 Uiso 1 1 calc GR . . . .
H28B H 0.484251 0.497711 0.168050 0.113 Uiso 1 1 calc GR . . . .
H28C H 0.591280 0.523035 0.258255 0.113 Uiso 1 1 calc GR . . . .
C29 C 0.7593(5) 0.47221(12) 0.1653(3) 0.0920(13) Uani 1 1 d . . . . .
H29A H 0.812260 0.494966 0.176864 0.138 Uiso 1 1 calc GR . . . .
H29B H 0.704767 0.471685 0.079543 0.138 Uiso 1 1 calc GR . . . .
H29C H 0.827588 0.452075 0.173727 0.138 Uiso 1 1 calc GR . . . .
C30 C 0.3896(3) 0.41277(7) 0.4672(3) 0.0376(6) Uani 1 1 d . . . . .
H30A H 0.295200 0.403607 0.430883 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.408931 0.435716 0.426169 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.389625 0.416425 0.560033 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.6520(2) 0.31891(6) 0.6190(2) 0.0264(5) Uani 1 1 d . . . . .
C33 C 0.7680(3) 0.30360(6) 0.5600(2) 0.0331(6) Uani 1 1 d . . . . .
H33 H 0.789244 0.312195 0.478741 0.040 Uiso 1 1 calc R . . . .
C34 C 0.8516(3) 0.27563(7) 0.6220(3) 0.0420(7) Uani 1 1 d . . . . .
H34 H 0.929606 0.265809 0.582348 0.050 Uiso 1 1 calc R . . . .
C35 C 0.8208(3) 0.26207(7) 0.7419(3) 0.0406(6) Uani 1 1 d . . . . .
H35 H 0.878365 0.243553 0.783835 0.049 Uiso 1 1 calc R . . . .
C36 C 0.7036(3) 0.27645(7) 0.7982(2) 0.0408(6) Uani 1 1 d . . . . .
H36 H 0.680276 0.267054 0.877816 0.049 Uiso 1 1 calc R . . . .
C37 C 0.6199(3) 0.30459(6) 0.7385(2) 0.0329(6) Uani 1 1 d . . . . .
H37 H 0.541469 0.314071 0.778434 0.039 Uiso 1 1 calc R . . . .


_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 O31 1.7288(16) . ?
Al1 N1 1.8871(18) . ?
Al1 N3 1.8988(18) . ?
Al1 C30 1.938(2) . ?
O31 C32 1.346(3) . ?
N1 C1 1.350(3) . ?
N1 C6 1.450(3) . ?
N3 C3 1.335(3) . ?
N3 C18 1.453(3) . ?
C1 C2 1.393(3) . ?
C1 C4 1.500(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(3) . ?
C3 C5 1.499(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.405(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(3) . ?
C11 C15 1.512(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(4) . ?
C12 C14 1.523(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.523(4) . ?
C15 C17 1.527(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.405(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.515(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 C27 1.513(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.533(4) . ?
C24 C26 1.522(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.520(4) . ?
C27 C29 1.519(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C33 1.393(3) . ?
C32 C37 1.391(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(3) . ?
C37 H37 0.9300 . ?

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
O31 Al1 N1 109.99(8) . . ?
O31 Al1 N3 109.63(8) . . ?
O31 Al1 C30 110.54(10) . . ?
N1 Al1 N3 96.87(8) . . ?
N1 Al1 C30 114.80(10) . . ?
N3 Al1 C30 114.25(10) . . ?
C32 O31 Al1 146.42(15) . . ?
C1 N1 Al1 119.83(14) . . ?
C1 N1 C6 116.43(18) . . ?
C6 N1 Al1 123.70(14) . . ?
C3 N3 Al1 120.44(15) . . ?
C3 N3 C18 120.09(18) . . ?
C18 N3 Al1 119.23(13) . . ?
N1 C1 C2 122.25(19) . . ?
N1 C1 C4 119.85(19) . . ?
C2 C1 C4 117.9(2) . . ?
C1 C2 H2 115.7 . . ?
C1 C2 C3 128.6(2) . . ?
C3 C2 H2 115.7 . . ?
N3 C3 C2 122.0(2) . . ?
N3 C3 C5 121.0(2) . . ?
C2 C3 C5 117.02(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.31(19) . . ?
C11 C6 N1 120.70(19) . . ?
C11 C6 C7 121.0(2) . . ?
C6 C7 C12 122.2(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 119.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.5(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C15 119.5(2) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 112.5(3) . . ?
C7 C12 C14 111.2(3) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 109.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 109.6(2) . . ?
C11 C15 C17 113.0(2) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.0(2) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 119.6(2) . . ?
C19 C18 C23 121.2(2) . . ?
C23 C18 N3 119.2(2) . . ?
C18 C19 C24 122.5(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 119.7(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C27 122.1(2) . . ?
C22 C23 C18 117.7(2) . . ?
C22 C23 C27 120.2(2) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 111.3(2) . . ?
C19 C24 C26 112.0(2) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 110.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 113.4(3) . . ?
C23 C27 C29 111.6(3) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 109.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30A 109.5 . . ?
Al1 C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O31 C32 C33 122.7(2) . . ?
O31 C32 C37 118.8(2) . . ?
C37 C32 C33 118.5(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.7 . . ?

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 O31 C32 C33 1.0(4) . . . . ?
Al1 O31 C32 C37 -179.76(19) . . . . ?
Al1 N1 C1 C2 -16.2(3) . . . . ?
Al1 N1 C1 C4 164.57(16) . . . . ?
Al1 N1 C6 C7 99.8(2) . . . . ?
Al1 N1 C6 C11 -81.4(2) . . . . ?
Al1 N3 C3 C2 14.2(3) . . . . ?
Al1 N3 C3 C5 -165.91(17) . . . . ?
Al1 N3 C18 C19 83.3(2) . . . . ?
Al1 N3 C18 C23 -93.3(2) . . . . ?
O31 Al1 N1 C1 -82.87(17) . . . . ?
O31 Al1 N1 C6 95.11(17) . . . . ?
O31 Al1 N3 C3 83.90(17) . . . . ?
O31 Al1 N3 C18 -90.48(16) . . . . ?
O31 C32 C33 C34 177.1(2) . . . . ?
O31 C32 C37 C36 -177.8(2) . . . . ?
N1 Al1 O31 C32 56.5(3) . . . . ?
N1 Al1 N3 C3 -30.22(17) . . . . ?
N1 Al1 N3 C18 155.40(16) . . . . ?
N1 C1 C2 C3 -10.2(4) . . . . ?
N1 C6 C7 C8 173.0(2) . . . . ?
N1 C6 C7 C12 -6.7(3) . . . . ?
N1 C6 C11 C10 -173.44(19) . . . . ?
N1 C6 C11 C15 9.8(3) . . . . ?
N3 Al1 O31 C32 -48.9(3) . . . . ?
N3 Al1 N1 C1 30.95(17) . . . . ?
N3 Al1 N1 C6 -151.06(16) . . . . ?
N3 C18 C19 C20 -177.3(2) . . . . ?
N3 C18 C19 C24 4.6(3) . . . . ?
N3 C18 C23 C22 178.0(2) . . . . ?
N3 C18 C23 C27 -2.3(3) . . . . ?
C1 N1 C6 C7 -82.2(3) . . . . ?
C1 N1 C6 C11 96.6(2) . . . . ?
C1 C2 C3 N3 11.3(4) . . . . ?
C1 C2 C3 C5 -168.6(2) . . . . ?
C3 N3 C18 C19 -91.1(3) . . . . ?
C3 N3 C18 C23 92.3(3) . . . . ?
C4 C1 C2 C3 169.1(2) . . . . ?
C6 N1 C1 C2 165.71(19) . . . . ?
C6 N1 C1 C4 -13.6(3) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
C6 C7 C12 C13 110.9(3) . . . . ?
C6 C7 C12 C14 -125.8(3) . . . . ?
C6 C11 C15 C16 98.2(3) . . . . ?
C6 C11 C15 C17 -138.6(2) . . . . ?
C7 C6 C11 C10 5.3(3) . . . . ?
C7 C6 C11 C15 -171.5(2) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C8 C7 C12 C13 -68.8(3) . . . . ?
C8 C7 C12 C14 54.5(3) . . . . ?
C8 C9 C10 C11 -2.8(4) . . . . ?
C9 C10 C11 C6 -1.0(3) . . . . ?
C9 C10 C11 C15 175.9(2) . . . . ?
C10 C11 C15 C16 -78.5(3) . . . . ?
C10 C11 C15 C17 44.6(3) . . . . ?
C11 C6 C7 C8 -5.8(3) . . . . ?
C11 C6 C7 C12 174.5(2) . . . . ?
C12 C7 C8 C9 -178.3(3) . . . . ?
C18 N3 C3 C2 -171.4(2) . . . . ?
C18 N3 C3 C5 8.4(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C24 C25 114.9(3) . . . . ?
C18 C19 C24 C26 -121.5(3) . . . . ?
C18 C23 C27 C28 141.0(3) . . . . ?
C18 C23 C27 C29 -94.6(3) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
C19 C18 C23 C27 -178.8(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C19 C24 C25 -63.2(3) . . . . ?
C20 C19 C24 C26 60.4(3) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C18 -1.4(4) . . . . ?
C21 C22 C23 C27 178.9(3) . . . . ?
C22 C23 C27 C28 -39.3(4) . . . . ?
C22 C23 C27 C29 85.0(3) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C23 C18 C19 C24 -178.8(2) . . . . ?
C24 C19 C20 C21 178.0(2) . . . . ?
C30 Al1 O31 C32 -175.7(3) . . . . ?
C30 Al1 N1 C1 151.71(16) . . . . ?
C30 Al1 N1 C6 -30.3(2) . . . . ?
C30 Al1 N3 C3 -151.40(17) . . . . ?
C30 Al1 N3 C18 34.22(19) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C32 C37 C36 1.5(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C35 C36 C37 C32 0.4(4) . . . . ?
C37 C32 C33 C34 -2.1(4) . . . . ?

_olex2_date_sample_data_collection 2019-09-04
_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 1.056
_oxdiff_exptl_absorpt_empirical_full_min 0.935
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END





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

data_10b
_database_code_depnum_ccdc_archive 'CCDC 1973120'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H51 Al N2 O2'
_chemical_formula_sum            'C37 H51 Al N2 O2'
_chemical_formula_weight         582.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H51 Al N2 O2'
_chemical_oxdiff_usercomment     TH429
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.8671(2)
_cell_length_b                   22.1194(7)
_cell_length_c                   38.8787(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7625.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      27.4400
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0900
0 0 1 0.0900
0 5 -1 0.0279
0 -5 1 0.0279
-5 1 3 0.2584
5 -1 0 0.2743
-1 0 -5 0.2191

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0002 -0.9994 -0.0090 0.0025 0.0156
-0.0000 -0.0002 0.9994 0.0090 -0.0025 -0.0156
0.0005 4.9973 -0.9955 0.0015 0.1613 -0.0031
-0.0005 -4.9973 0.9955 -0.0015 -0.1613 0.0031
-5.0004 1.0000 3.0038 0.3758 0.0254 0.1493
5.0003 -1.0006 -0.0055 -0.3487 -0.0327 -0.1962
-1.0000 0.0013 -4.9962 0.0241 0.0125 0.1182

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17191
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.172
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   1.00   0.30   36.84    --  -13.18 -19.00  90.00  250
  2  ω      0.00  36.00   0.30   36.84    --  -13.18   0.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0692962000
_diffrn_orient_matrix_UB_12      0.0021102000
_diffrn_orient_matrix_UB_13      0.0090428000
_diffrn_orient_matrix_UB_21      -0.0001845000
_diffrn_orient_matrix_UB_22      0.0317849000
_diffrn_orient_matrix_UB_23      -0.0024470000
_diffrn_orient_matrix_UB_31      -0.0399940000
_diffrn_orient_matrix_UB_32      -0.0037346000
_diffrn_orient_matrix_UB_33      -0.0156464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5904
_reflns_number_total             7744
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.045
_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)+(0.0614P)²+2.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          
;The crystal structure of 10b contained a large void with disordered solvent 
of crystallization n-heptane within it. Attempts to model these molecules 
were unsuccessful so the SQUEEZE programme was used to remove this electron 
density.,SQUEEZE
;

_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_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 0.41136(6) 0.65021(2) 0.39338(2) 0.02443(14) Uani 1 1 d . . . . .
O36 O 0.24135(16) 0.73444(6) 0.34687(3) 0.0425(3) Uani 1 1 d . . . . .
O38 O 0.53903(15) 0.62046(6) 0.42145(3) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.40991(16) 0.60114(7) 0.35335(4) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.20974(16) 0.63441(6) 0.40690(3) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.2804(2) 0.58778(8) 0.33739(4) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.1387(2) 0.60132(9) 0.35063(5) 0.0326(4) Uani 1 1 d . . . . .
H2 H 0.056228 0.597350 0.335206 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1037(2) 0.62012(8) 0.38401(5) 0.0304(4) Uani 1 1 d . . . . .
C4 C 0.2842(2) 0.55440(11) 0.30342(5) 0.0462(5) Uani 1 1 d . . . . .
H4A H 0.353817 0.574880 0.287689 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.182879 0.553911 0.293355 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.318375 0.512804 0.307226 0.069 Uiso 1 1 calc GR . . . .
C5 C -0.0610(2) 0.62275(11) 0.39359(6) 0.0455(5) Uani 1 1 d . . . . .
H5A H -0.074817 0.606142 0.416742 0.068 Uiso 1 1 calc GR . . . .
H5B H -0.119850 0.598966 0.377091 0.068 Uiso 1 1 calc GR . . . .
H5C H -0.095342 0.664855 0.393149 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.5493(2) 0.57854(9) 0.33879(4) 0.0311(4) Uani 1 1 d . . . . .
C7 C 0.6037(2) 0.52206(9) 0.34939(5) 0.0401(5) Uani 1 1 d . . . . .
C8 C 0.7333(3) 0.49959(11) 0.33337(7) 0.0541(6) Uani 1 1 d . . . . .
H8 H 0.771214 0.461126 0.339947 0.065 Uiso 1 1 calc R . . . .
C9 C 0.8069(3) 0.53202(12) 0.30830(7) 0.0578(7) Uani 1 1 d . . . . .
H9 H 0.893294 0.515522 0.297299 0.069 Uiso 1 1 calc R . . . .
C10 C 0.7555(2) 0.58805(12) 0.29927(6) 0.0503(6) Uani 1 1 d . . . . .
H10 H 0.808988 0.610533 0.282389 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6267(2) 0.61319(10) 0.31414(5) 0.0374(5) Uani 1 1 d . . . . .
C12 C 0.5293(3) 0.48505(10) 0.37720(6) 0.0506(6) Uani 1 1 d . . . . .
H12 H 0.439789 0.508131 0.385685 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6349(3) 0.47522(12) 0.40746(7) 0.0679(7) Uani 1 1 d . . . . .
H13A H 0.726881 0.455014 0.399501 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.584862 0.449952 0.424738 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.661124 0.514339 0.417673 0.102 Uiso 1 1 calc GR . . . .
C14 C 0.4731(4) 0.42400(12) 0.36331(8) 0.0812(9) Uani 1 1 d . . . . .
H14A H 0.406418 0.430905 0.343597 0.122 Uiso 1 1 calc GR . . . .
H14B H 0.417518 0.402694 0.381417 0.122 Uiso 1 1 calc GR . . . .
H14C H 0.559505 0.399480 0.356073 0.122 Uiso 1 1 calc GR . . . .
C15 C 0.5769(2) 0.67577(10) 0.30357(5) 0.0444(5) Uani 1 1 d . . . . .
H15 H 0.482485 0.685605 0.316456 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5418(4) 0.67967(15) 0.26490(6) 0.0763(9) Uani 1 1 d . . . . .
H16A H 0.635599 0.675952 0.251749 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.494322 0.718676 0.259829 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.473006 0.646871 0.258492 0.114 Uiso 1 1 calc GR . . . .
C17 C 0.6953(3) 0.72312(12) 0.31287(6) 0.0573(6) Uani 1 1 d . . . . .
H17A H 0.721365 0.719350 0.337272 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.654743 0.763599 0.308468 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.785773 0.716807 0.298848 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.1689(2) 0.63873(9) 0.44303(4) 0.0310(4) Uani 1 1 d . . . . .
C19 C 0.1256(2) 0.69402(9) 0.45736(5) 0.0372(5) Uani 1 1 d . . . . .
C20 C 0.0888(3) 0.69499(12) 0.49213(6) 0.0583(7) Uani 1 1 d . . . . .
H20 H 0.057922 0.731947 0.502398 0.070 Uiso 1 1 calc R . . . .
C21 C 0.0961(4) 0.64402(13) 0.51180(6) 0.0722(8) Uani 1 1 d . . . . .
H21 H 0.069939 0.645771 0.535476 0.087 Uiso 1 1 calc R . . . .
C22 C 0.1412(3) 0.59016(12) 0.49752(6) 0.0621(7) Uani 1 1 d . . . . .
H22 H 0.146060 0.555082 0.511580 0.075 Uiso 1 1 calc R . . . .
C23 C 0.1797(2) 0.58585(9) 0.46297(5) 0.0407(5) Uani 1 1 d . . . . .
C24 C 0.1172(2) 0.75212(9) 0.43696(6) 0.0415(5) Uani 1 1 d . . . . .
H24 H 0.142176 0.742729 0.412455 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2315(3) 0.79813(11) 0.45016(6) 0.0567(6) Uani 1 1 d . . . . .
H25A H 0.203269 0.810940 0.473411 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.232795 0.833322 0.434852 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.331992 0.779677 0.450694 0.085 Uiso 1 1 calc GR . . . .
C26 C -0.0416(3) 0.77997(13) 0.43807(8) 0.0743(8) Uani 1 1 d . . . . .
H26A H -0.115176 0.750416 0.429655 0.112 Uiso 1 1 calc GR . . . .
H26B H -0.044359 0.816066 0.423460 0.112 Uiso 1 1 calc GR . . . .
H26C H -0.066390 0.791192 0.461785 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.2303(3) 0.52598(9) 0.44780(6) 0.0501(6) Uani 1 1 d . . . . .
H27 H 0.306876 0.535280 0.429667 0.060 Uiso 1 1 calc R . . . .
C28 C 0.1047(4) 0.49130(12) 0.43070(8) 0.0815(9) Uani 1 1 d . . . . .
H28A H 0.024767 0.483226 0.447501 0.122 Uiso 1 1 calc GR . . . .
H28B H 0.143926 0.452931 0.421836 0.122 Uiso 1 1 calc GR . . . .
H28C H 0.063612 0.515203 0.411656 0.122 Uiso 1 1 calc GR . . . .
C29 C 0.3067(4) 0.48522(13) 0.47426(9) 0.0912(10) Uani 1 1 d . . . . .
H29A H 0.378750 0.509003 0.487768 0.137 Uiso 1 1 calc GR . . . .
H29B H 0.360145 0.452521 0.462396 0.137 Uiso 1 1 calc GR . . . .
H29C H 0.230308 0.467978 0.489602 0.137 Uiso 1 1 calc GR . . . .
C30 C 0.4489(2) 0.73629(8) 0.38331(5) 0.0300(4) Uani 1 1 d . . . . .
C31 C 0.5682(2) 0.76885(9) 0.39747(5) 0.0395(5) Uani 1 1 d . . . . .
H31 H 0.635044 0.748710 0.412747 0.047 Uiso 1 1 calc R . . . .
C32 C 0.5936(3) 0.82944(10) 0.39022(6) 0.0512(6) Uani 1 1 d . . . . .
H32 H 0.676000 0.850118 0.400484 0.061 Uiso 1 1 calc R . . . .
C33 C 0.4986(3) 0.85922(10) 0.36812(6) 0.0541(6) Uani 1 1 d . . . . .
H33 H 0.515021 0.900748 0.363135 0.065 Uiso 1 1 calc R . . . .
C34 C 0.3790(3) 0.82896(9) 0.35303(6) 0.0464(5) Uani 1 1 d . . . . .
H34 H 0.313291 0.849360 0.337602 0.056 Uiso 1 1 calc R . . . .
C35 C 0.3566(2) 0.76857(9) 0.36076(5) 0.0345(4) Uani 1 1 d . . . . .
C37 C 0.1385(3) 0.76172(12) 0.32421(8) 0.0734(8) Uani 1 1 d . . . . .
H37A H 0.192724 0.777288 0.304100 0.110 Uiso 1 1 calc GR . . . .
H37B H 0.087286 0.795130 0.335927 0.110 Uiso 1 1 calc GR . . . .
H37C H 0.063880 0.731784 0.316772 0.110 Uiso 1 1 calc GR . . . .
C39 C 0.5845(3) 0.63455(11) 0.45492(5) 0.0497(6) Uani 1 1 d . . . . .
H39A H 0.671649 0.661782 0.454068 0.075 Uiso 1 1 calc GR . . . .
H39B H 0.612441 0.597349 0.467037 0.075 Uiso 1 1 calc GR . . . .
H39C H 0.501463 0.654404 0.467112 0.075 Uiso 1 1 calc GR . . . .


_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 O38 1.7044(13) . ?
Al1 N1 1.8973(15) . ?
Al1 N3 1.8960(15) . ?
Al1 C30 1.9721(19) . ?
O36 C35 1.380(2) . ?
O36 C37 1.404(3) . ?
O38 C39 1.398(2) . ?
N1 C1 1.339(2) . ?
N1 C6 1.449(2) . ?
N3 C3 1.333(2) . ?
N3 C18 1.454(2) . ?
C1 C2 1.390(3) . ?
C1 C4 1.513(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C3 C5 1.508(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.508(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C15 1.510(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(3) . ?
C12 C14 1.537(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.538(3) . ?
C15 C17 1.526(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.398(3) . ?
C18 C23 1.407(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.512(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 C27 1.518(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.525(3) . ?
C24 C26 1.538(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.507(4) . ?
C27 C29 1.526(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.393(3) . ?
C30 C35 1.396(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O38 Al1 N1 107.98(7) . . ?
O38 Al1 N3 112.18(7) . . ?
O38 Al1 C30 112.81(7) . . ?
N1 Al1 C30 113.00(7) . . ?
N3 Al1 N1 96.64(6) . . ?
N3 Al1 C30 113.08(7) . . ?
C35 O36 C37 119.41(17) . . ?
C39 O38 Al1 134.57(13) . . ?
C1 N1 Al1 120.82(12) . . ?
C1 N1 C6 118.35(14) . . ?
C6 N1 Al1 120.81(11) . . ?
C3 N3 Al1 121.59(12) . . ?
C3 N3 C18 119.01(15) . . ?
C18 N3 Al1 119.39(11) . . ?
N1 C1 C2 123.78(15) . . ?
N1 C1 C4 119.54(17) . . ?
C2 C1 C4 116.66(16) . . ?
C1 C2 H2 116.2 . . ?
C1 C2 C3 127.51(17) . . ?
C3 C2 H2 116.2 . . ?
N3 C3 C2 122.25(16) . . ?
N3 C3 C5 120.61(17) . . ?
C2 C3 C5 117.13(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.08(17) . . ?
C7 C6 C11 121.25(18) . . ?
C11 C6 N1 119.67(17) . . ?
C6 C7 C12 123.01(18) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 119.1(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C15 122.86(17) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C15 119.45(19) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 111.3(2) . . ?
C7 C12 C14 111.5(2) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 110.2(2) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 112.1(2) . . ?
C11 C15 C17 111.31(19) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 109.43(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.74(17) . . ?
C19 C18 C23 121.78(17) . . ?
C23 C18 N3 117.45(16) . . ?
C18 C19 C24 123.24(17) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 119.02(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.11(17) . . ?
C22 C23 C18 117.3(2) . . ?
C22 C23 C27 120.6(2) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 110.98(19) . . ?
C19 C24 C26 111.77(19) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 109.39(19) . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C29 112.6(2) . . ?
C28 C27 C23 113.4(2) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C29 108.9(2) . . ?
C29 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Al1 123.28(15) . . ?
C31 C30 C35 115.41(17) . . ?
C35 C30 Al1 121.30(14) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
O36 C35 C30 113.58(16) . . ?
O36 C35 C34 123.32(18) . . ?
C34 C35 C30 123.10(19) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N1 C1 C2 -8.6(3) . . . . ?
Al1 N1 C1 C4 173.30(14) . . . . ?
Al1 N1 C6 C7 91.34(18) . . . . ?
Al1 N1 C6 C11 -89.26(18) . . . . ?
Al1 N3 C3 C2 16.2(2) . . . . ?
Al1 N3 C3 C5 -164.84(15) . . . . ?
Al1 N3 C18 C19 86.73(19) . . . . ?
Al1 N3 C18 C23 -91.15(19) . . . . ?
Al1 C30 C31 C32 -179.98(16) . . . . ?
Al1 C30 C35 O36 -0.2(2) . . . . ?
Al1 C30 C35 C34 179.97(16) . . . . ?
O38 Al1 N1 C1 139.75(14) . . . . ?
O38 Al1 N1 C6 -41.93(15) . . . . ?
O38 Al1 N3 C3 -140.29(14) . . . . ?
O38 Al1 N3 C18 40.55(15) . . . . ?
N1 Al1 O38 C39 -176.74(18) . . . . ?
N1 Al1 N3 C3 -27.76(15) . . . . ?
N1 Al1 N3 C18 153.08(13) . . . . ?
N1 C1 C2 C3 -12.4(3) . . . . ?
N1 C6 C7 C8 176.05(17) . . . . ?
N1 C6 C7 C12 -4.3(3) . . . . ?
N1 C6 C11 C10 -176.17(16) . . . . ?
N1 C6 C11 C15 4.3(3) . . . . ?
N3 Al1 O38 C39 -71.5(2) . . . . ?
N3 Al1 N1 C1 23.81(15) . . . . ?
N3 Al1 N1 C6 -157.87(13) . . . . ?
N3 C18 C19 C20 -179.64(19) . . . . ?
N3 C18 C19 C24 0.3(3) . . . . ?
N3 C18 C23 C22 179.8(2) . . . . ?
N3 C18 C23 C27 -0.6(3) . . . . ?
C1 N1 C6 C7 -90.3(2) . . . . ?
C1 N1 C6 C11 89.1(2) . . . . ?
C1 C2 C3 N3 8.2(3) . . . . ?
C1 C2 C3 C5 -170.84(19) . . . . ?
C3 N3 C18 C19 -92.5(2) . . . . ?
C3 N3 C18 C23 89.7(2) . . . . ?
C4 C1 C2 C3 165.75(19) . . . . ?
C6 N1 C1 C2 173.06(18) . . . . ?
C6 N1 C1 C4 -5.1(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C12 C13 -118.2(2) . . . . ?
C6 C7 C12 C14 118.2(2) . . . . ?
C6 C11 C15 C16 -120.4(2) . . . . ?
C6 C11 C15 C17 116.6(2) . . . . ?
C7 C6 C11 C10 3.2(3) . . . . ?
C7 C6 C11 C15 -176.32(17) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C7 C12 C13 61.5(3) . . . . ?
C8 C7 C12 C14 -62.1(3) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 C6 -0.6(3) . . . . ?
C9 C10 C11 C15 178.94(19) . . . . ?
C10 C11 C15 C16 60.1(3) . . . . ?
C10 C11 C15 C17 -62.9(2) . . . . ?
C11 C6 C7 C8 -3.3(3) . . . . ?
C11 C6 C7 C12 176.35(18) . . . . ?
C12 C7 C8 C9 -178.8(2) . . . . ?
C18 N3 C3 C2 -164.68(17) . . . . ?
C18 N3 C3 C5 14.3(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C24 C25 -115.7(2) . . . . ?
C18 C19 C24 C26 121.8(2) . . . . ?
C18 C23 C27 C28 -84.0(3) . . . . ?
C18 C23 C27 C29 151.7(2) . . . . ?
C19 C18 C23 C22 1.9(3) . . . . ?
C19 C18 C23 C27 -178.45(19) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C19 C24 C25 64.2(3) . . . . ?
C20 C19 C24 C26 -58.2(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C18 -0.8(4) . . . . ?
C21 C22 C23 C27 179.5(3) . . . . ?
C22 C23 C27 C28 95.6(3) . . . . ?
C22 C23 C27 C29 -28.6(3) . . . . ?
C23 C18 C19 C20 -1.9(3) . . . . ?
C23 C18 C19 C24 178.11(19) . . . . ?
C24 C19 C20 C21 -179.2(2) . . . . ?
C30 Al1 O38 C39 57.7(2) . . . . ?
C30 Al1 N1 C1 -94.76(15) . . . . ?
C30 Al1 N1 C6 83.56(15) . . . . ?
C30 Al1 N3 C3 90.74(15) . . . . ?
C30 Al1 N3 C18 -88.42(14) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C30 C35 O36 178.98(16) . . . . ?
C31 C30 C35 C34 -0.8(3) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 O36 -179.5(2) . . . . ?
C33 C34 C35 C30 0.2(3) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
C37 O36 C35 C30 178.9(2) . . . . ?
C37 O36 C35 C34 -1.3(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.895 0.250 231 17 0.25(C7H16)
2 -0.048 0.395 0.250 231 17 0.25(C7H16)
3 0.002 0.605 0.750 231 17 0.25(C7H16)
4 -0.050 0.105 0.750 231 17 0.25(C7H16)

_platon_squeeze_void_probe_radius 1.20
_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 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.930
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END


####################################################################### 
# 
# 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_10c
_database_code_depnum_ccdc_archive 'CCDC 1973121'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H53 Al N2 O'
_chemical_formula_sum            'C38 H53 Al N2 O'
_chemical_formula_weight         580.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H53 Al N2 O'
_chemical_oxdiff_usercomment     TH415
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.4499(4)
_cell_length_b                   18.5015(6)
_cell_length_c                   17.1875(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.408(3)
_cell_angle_gamma                90
_cell_volume                     3526.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.8500
_cell_measurement_theta_min      2.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 5 0.0937
-1 0 -5 0.0937
-2 0 5 0.0653
2 0 -5 0.0653
1 -5 -1 0.2601
1 5 -1 0.2794
-1 -5 -2 0.2517
1 -2 -5 0.1328
5 0 -3 0.1372
-5 0 3 0.1188

_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 0.0017 4.9987 0.1424 0.1894 -0.0047
-0.9993 -0.0017 -4.9987 -0.1424 -0.1894 0.0047
-1.9981 0.0013 4.9981 -0.0161 0.1929 0.1032
1.9981 -0.0013 -4.9981 0.0161 -0.1929 -0.1032
0.9980 -4.9983 -0.9979 0.1340 -0.1103 0.1056
1.0001 4.9979 -1.0011 -0.0641 0.0318 -0.1901
-1.0002 -4.9989 -1.9980 0.0104 -0.1461 0.1713
0.9985 -2.0007 -4.9977 0.0029 -0.2201 -0.0081
4.9955 -0.0003 -2.9982 0.2105 -0.1202 -0.1986
-4.9955 0.0003 2.9982 -0.2105 0.1202 0.1986

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12722
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.158
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  81.00   1.00    9.86    --   14.43  57.00 120.00   83
  2  ω    -53.00  33.00   1.00    9.86    --   14.43 -37.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0528939000
_diffrn_orient_matrix_UB_12      -0.0198286000
_diffrn_orient_matrix_UB_13      0.0179282000
_diffrn_orient_matrix_UB_21      -0.0011835000
_diffrn_orient_matrix_UB_22      0.0142280000
_diffrn_orient_matrix_UB_23      0.0381155000
_diffrn_orient_matrix_UB_31      -0.0359886000
_diffrn_orient_matrix_UB_32      -0.0295681000
_diffrn_orient_matrix_UB_33      0.0062739000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5373
_reflns_number_total             7088
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.019
_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)+(0.0509P)²+1.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1237
_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C33(H33), C35(H35)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_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 0.31605(4) 0.75145(3) 0.70306(3) 0.02049(13) Uani 1 1 d . . . . .
O38 O 0.34325(12) 0.82724(7) 0.65316(8) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.16317(12) 0.76132(7) 0.72818(8) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.41003(12) 0.75307(7) 0.81187(8) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.15581(15) 0.79864(9) 0.79382(10) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.25572(15) 0.81695(10) 0.85543(10) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.242297 0.850216 0.892826 0.031 Uiso 1 1 calc R . . . .
C3 C 0.37366(15) 0.79127(9) 0.86769(10) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.03410(16) 0.82132(11) 0.80490(12) 0.0330(4) Uani 1 1 d . . . . .
H4A H 0.002902 0.860263 0.768790 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.042579 0.837016 0.859258 0.050 Uiso 1 1 calc GR . . . .
H4C H -0.020442 0.781078 0.793674 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.45978(17) 0.80700(12) 0.94758(11) 0.0358(5) Uani 1 1 d . . . . .
H5A H 0.491039 0.762387 0.972940 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.418098 0.832452 0.981243 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.525078 0.836174 0.939491 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.05161(15) 0.73745(10) 0.67333(10) 0.0239(4) Uani 1 1 d . . . . .
C7 C 0.01306(16) 0.66609(10) 0.68012(10) 0.0273(4) Uani 1 1 d . . . . .
C8 C -0.09683(18) 0.64495(12) 0.63017(13) 0.0406(5) Uani 1 1 d . . . . .
H8 H -0.125316 0.598534 0.635131 0.049 Uiso 1 1 calc R . . . .
C9 C -0.1643(2) 0.69081(13) 0.57373(14) 0.0487(6) Uani 1 1 d . . . . .
H9 H -0.237949 0.675575 0.541474 0.058 Uiso 1 1 calc R . . . .
C10 C -0.12280(19) 0.75934(13) 0.56500(12) 0.0422(5) Uani 1 1 d . . . . .
H10 H -0.167615 0.789523 0.525384 0.051 Uiso 1 1 calc R . . . .
C11 C -0.01452(17) 0.78445(11) 0.61456(10) 0.0298(4) Uani 1 1 d . . . . .
C12 C 0.08753(17) 0.61303(10) 0.73955(11) 0.0282(4) Uani 1 1 d . . . . .
H12 H 0.172531 0.625057 0.744968 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0635(2) 0.62074(12) 0.82286(12) 0.0419(5) Uani 1 1 d . . . . .
H13A H 0.083367 0.668905 0.842504 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.112118 0.586661 0.858993 0.063 Uiso 1 1 calc GR . . . .
H13C H -0.020205 0.611508 0.819326 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.0698(2) 0.53477(11) 0.71115(13) 0.0411(5) Uani 1 1 d . . . . .
H14A H -0.009601 0.518993 0.712251 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.128726 0.504722 0.746010 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.079278 0.531345 0.657314 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.02799(19) 0.86006(11) 0.60166(12) 0.0364(5) Uani 1 1 d . . . . .
H15 H 0.095278 0.872058 0.647441 0.044 Uiso 1 1 calc R . . . .
C16 C 0.0744(2) 0.86246(14) 0.52562(13) 0.0528(6) Uani 1 1 d . . . . .
H16A H 0.141339 0.829919 0.531297 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.100019 0.910700 0.517592 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.011104 0.848266 0.480246 0.079 Uiso 1 1 calc GR . . . .
C17 C -0.0707(2) 0.91698(13) 0.59698(15) 0.0561(6) Uani 1 1 d . . . . .
H17A H -0.134811 0.908645 0.549913 0.084 Uiso 1 1 calc GR . . . .
H17B H -0.037501 0.964274 0.594171 0.084 Uiso 1 1 calc GR . . . .
H17C H -0.101579 0.913677 0.643910 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.52344(15) 0.71424(10) 0.83511(9) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.62757(16) 0.74340(11) 0.81826(11) 0.0296(4) Uani 1 1 d . . . . .
C20 C 0.73164(17) 0.70086(12) 0.83521(12) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.801461 0.718744 0.823810 0.045 Uiso 1 1 calc R . . . .
C21 C 0.73311(17) 0.63305(12) 0.86842(12) 0.0385(5) Uani 1 1 d . . . . .
H21 H 0.803240 0.605507 0.878845 0.046 Uiso 1 1 calc R . . . .
C22 C 0.63058(17) 0.60597(11) 0.88624(11) 0.0340(4) Uani 1 1 d . . . . .
H22 H 0.632968 0.560562 0.909788 0.041 Uiso 1 1 calc R . . . .
C23 C 0.52338(16) 0.64535(10) 0.86963(10) 0.0258(4) Uani 1 1 d . . . . .
C24 C 0.62991(18) 0.81799(11) 0.78213(13) 0.0378(5) Uani 1 1 d . . . . .
H24 H 0.549722 0.839294 0.775779 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7207(2) 0.86767(13) 0.83766(16) 0.0526(6) Uani 1 1 d . . . . .
H25A H 0.702968 0.869738 0.889339 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.715438 0.915315 0.814937 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.800758 0.849105 0.843541 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.6548(2) 0.81452(14) 0.69888(14) 0.0543(6) Uani 1 1 d . . . . .
H26A H 0.732517 0.793211 0.703016 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.653452 0.862476 0.677360 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.593932 0.785690 0.663977 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.41166(17) 0.61200(10) 0.88757(11) 0.0325(4) Uani 1 1 d . . . . .
H27 H 0.343533 0.644418 0.866222 0.039 Uiso 1 1 calc R . . . .
C28 C 0.38259(19) 0.53880(11) 0.84613(14) 0.0424(5) Uani 1 1 d . . . . .
H28A H 0.373736 0.544401 0.789431 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.308835 0.520486 0.855504 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.446932 0.505522 0.867422 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.4247(2) 0.60390(14) 0.97805(14) 0.0563(6) Uani 1 1 d . . . . .
H29A H 0.495464 0.576013 1.001269 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.354936 0.579780 0.986998 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.431776 0.650852 1.002567 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.33937(15) 0.66275(10) 0.64509(10) 0.0238(4) Uani 1 1 d . . . . .
C31 C 0.45191(17) 0.62857(10) 0.65937(10) 0.0278(4) Uani 1 1 d . . . . .
H31 H 0.516659 0.649745 0.695843 0.033 Uiso 1 1 calc R . . . .
C32 C 0.47227(18) 0.56446(10) 0.62188(11) 0.0315(4) Uani 1 1 d . . . . .
C33 C 0.37580(19) 0.53349(10) 0.56713(11) 0.0347(5) Uani 1 1 d . . . . .
H33 H 0.387245 0.490403 0.542150 0.042 Uiso 1 1 calc R . . . .
C34 C 0.26213(18) 0.56530(10) 0.54861(11) 0.0321(4) Uani 1 1 d . . . . .
C35 C 0.24593(17) 0.62941(10) 0.58718(10) 0.0285(4) Uani 1 1 d . . . . .
H35 H 0.170279 0.651100 0.574155 0.034 Uiso 1 1 calc R . . . .
C36 C 0.5965(2) 0.53097(13) 0.64147(14) 0.0521(6) Uani 1 1 d . . . . .
H36A H 0.646662 0.556596 0.613593 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.590514 0.481246 0.624975 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.631214 0.533769 0.698303 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.1584(2) 0.53093(13) 0.48888(13) 0.0492(6) Uani 1 1 d . . . . .
H37A H 0.177696 0.527035 0.437800 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.087544 0.560192 0.483370 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.143671 0.483630 0.507355 0.074 Uiso 1 1 calc GR . . . .
C39 C 0.3449(2) 0.90034(11) 0.67458(14) 0.0441(5) Uani 1 1 d . . . . .
H39A H 0.293707 0.927272 0.631611 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.425813 0.918466 0.684556 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.316217 0.905390 0.722253 0.066 Uiso 1 1 calc GR . . . .


_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 O38 1.7123(13) . ?
Al1 N1 1.9131(14) . ?
Al1 N3 1.9119(14) . ?
Al1 C30 1.9721(18) . ?
O38 C39 1.401(2) . ?
N1 C1 1.343(2) . ?
N1 C6 1.455(2) . ?
N3 C3 1.339(2) . ?
N3 C18 1.450(2) . ?
C1 C2 1.393(2) . ?
C1 C4 1.512(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(2) . ?
C3 C5 1.506(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C11 1.403(2) . ?
C7 C8 1.391(3) . ?
C7 C12 1.517(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(3) . ?
C11 C15 1.515(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.531(3) . ?
C12 C14 1.525(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.529(3) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.403(2) . ?
C18 C23 1.406(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.516(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(3) . ?
C23 C27 1.519(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.531(3) . ?
C24 C26 1.528(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.528(3) . ?
C27 C29 1.532(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.401(3) . ?
C30 C35 1.409(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(3) . ?
C32 C33 1.384(3) . ?
C32 C36 1.511(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(3) . ?
C34 C35 1.394(3) . ?
C34 C37 1.504(3) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
O38 Al1 N1 109.00(7) . . ?
O38 Al1 N3 110.42(7) . . ?
O38 Al1 C30 111.35(7) . . ?
N1 Al1 C30 116.10(7) . . ?
N3 Al1 N1 95.83(6) . . ?
N3 Al1 C30 113.16(7) . . ?
C39 O38 Al1 130.64(13) . . ?
C1 N1 Al1 119.39(11) . . ?
C1 N1 C6 118.15(14) . . ?
C6 N1 Al1 122.01(10) . . ?
C3 N3 Al1 120.64(11) . . ?
C3 N3 C18 118.75(13) . . ?
C18 N3 Al1 120.60(10) . . ?
N1 C1 C2 123.51(15) . . ?
N1 C1 C4 120.05(15) . . ?
C2 C1 C4 116.42(15) . . ?
C1 C2 H2 116.1 . . ?
C1 C2 C3 127.73(16) . . ?
C3 C2 H2 116.1 . . ?
N3 C3 C2 122.19(15) . . ?
N3 C3 C5 120.36(15) . . ?
C2 C3 C5 117.44(15) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.32(15) . . ?
C11 C6 N1 120.53(16) . . ?
C11 C6 C7 121.15(16) . . ?
C6 C7 C12 121.88(15) . . ?
C8 C7 C6 117.84(18) . . ?
C8 C7 C12 120.28(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.85(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.22(19) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.81(16) . . ?
C10 C11 C6 118.08(18) . . ?
C10 C11 C15 119.09(17) . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 111.57(15) . . ?
C7 C12 C14 113.03(16) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 110.33(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 110.15(17) . . ?
C11 C15 C17 112.50(18) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.11(18) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.08(16) . . ?
C19 C18 C23 121.70(16) . . ?
C23 C18 N3 118.09(15) . . ?
C18 C19 C24 122.49(16) . . ?
C20 C19 C18 117.71(18) . . ?
C20 C19 C24 119.80(17) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.44(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.99(18) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(19) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.87(15) . . ?
C22 C23 C18 117.86(17) . . ?
C22 C23 C27 119.26(17) . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 111.69(18) . . ?
C19 C24 C26 111.82(18) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.68(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 111.23(16) . . ?
C23 C27 C29 111.81(17) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.97(17) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Al1 121.42(13) . . ?
C31 C30 C35 115.44(16) . . ?
C35 C30 Al1 123.14(13) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.66(17) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C36 120.10(18) . . ?
C33 C32 C31 117.93(18) . . ?
C33 C32 C36 121.97(18) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.55(17) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.62(17) . . ?
C33 C34 C37 120.82(18) . . ?
C35 C34 C37 120.56(19) . . ?
C30 C35 H35 118.6 . . ?
C34 C35 C30 122.75(18) . . ?
C34 C35 H35 118.6 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N1 C1 C2 -15.4(2) . . . . ?
Al1 N1 C1 C4 166.33(13) . . . . ?
Al1 N1 C6 C7 90.10(17) . . . . ?
Al1 N1 C6 C11 -89.02(17) . . . . ?
Al1 N3 C3 C2 15.6(2) . . . . ?
Al1 N3 C3 C5 -165.49(14) . . . . ?
Al1 N3 C18 C19 78.34(18) . . . . ?
Al1 N3 C18 C23 -97.54(16) . . . . ?
Al1 C30 C31 C32 177.85(14) . . . . ?
Al1 C30 C35 C34 -177.60(14) . . . . ?
N1 Al1 O38 C39 55.10(18) . . . . ?
N1 C1 C2 C3 -11.6(3) . . . . ?
N1 C6 C7 C8 176.77(16) . . . . ?
N1 C6 C7 C12 -3.3(2) . . . . ?
N1 C6 C11 C10 -178.20(16) . . . . ?
N1 C6 C11 C15 3.2(3) . . . . ?
N3 Al1 O38 C39 -48.95(18) . . . . ?
N3 C18 C19 C20 -174.23(16) . . . . ?
N3 C18 C19 C24 5.1(3) . . . . ?
N3 C18 C23 C22 175.23(15) . . . . ?
N3 C18 C23 C27 -3.4(2) . . . . ?
C1 N1 C6 C7 -97.60(19) . . . . ?
C1 N1 C6 C11 83.3(2) . . . . ?
C1 C2 C3 N3 11.5(3) . . . . ?
C1 C2 C3 C5 -167.44(18) . . . . ?
C3 N3 C18 C19 -100.30(19) . . . . ?
C3 N3 C18 C23 83.82(19) . . . . ?
C4 C1 C2 C3 166.78(18) . . . . ?
C6 N1 C1 C2 172.12(16) . . . . ?
C6 N1 C1 C4 -6.2(2) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C12 C13 84.8(2) . . . . ?
C6 C7 C12 C14 -150.11(17) . . . . ?
C6 C11 C15 C16 105.2(2) . . . . ?
C6 C11 C15 C17 -131.56(19) . . . . ?
C7 C6 C11 C10 2.7(3) . . . . ?
C7 C6 C11 C15 -175.88(17) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C12 C13 -95.2(2) . . . . ?
C8 C7 C12 C14 29.9(2) . . . . ?
C8 C9 C10 C11 -2.2(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C10 C11 C15 179.2(2) . . . . ?
C10 C11 C15 C16 -73.4(2) . . . . ?
C10 C11 C15 C17 49.9(2) . . . . ?
C11 C6 C7 C8 -4.1(3) . . . . ?
C11 C6 C7 C12 175.86(16) . . . . ?
C12 C7 C8 C9 -177.59(19) . . . . ?
C18 N3 C3 C2 -165.77(16) . . . . ?
C18 N3 C3 C5 13.2(2) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C18 C19 C24 C25 119.35(19) . . . . ?
C18 C19 C24 C26 -116.0(2) . . . . ?
C18 C23 C27 C28 123.60(18) . . . . ?
C18 C23 C27 C29 -113.0(2) . . . . ?
C19 C18 C23 C22 -0.6(2) . . . . ?
C19 C18 C23 C27 -179.21(16) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C19 C24 C25 -61.3(2) . . . . ?
C20 C19 C24 C26 63.4(2) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C27 177.77(17) . . . . ?
C22 C23 C27 C28 -55.0(2) . . . . ?
C22 C23 C27 C29 68.3(2) . . . . ?
C23 C18 C19 C20 1.5(3) . . . . ?
C23 C18 C19 C24 -179.13(17) . . . . ?
C24 C19 C20 C21 179.64(18) . . . . ?
C30 Al1 O38 C39 -175.54(17) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C30 C31 C32 C36 -179.44(18) . . . . ?
C31 C30 C35 C34 2.4(3) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C33 C34 C37 179.91(18) . . . . ?
C33 C34 C35 C30 -1.0(3) . . . . ?
C35 C30 C31 C32 -2.1(3) . . . . ?
C36 C32 C33 C34 -179.05(19) . . . . ?
C37 C34 C35 C30 178.32(18) . . . . ?

_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 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.935
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END


####################################################################### 
# 
# 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_10a
_database_code_depnum_ccdc_archive 'CCDC 1973119'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H49 Al N2 O'
_chemical_formula_sum            'C36 H49 Al N2 O'
_chemical_formula_weight         552.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H49 Al N2 O'
_chemical_oxdiff_usercomment     TH411
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6433(3)
_cell_length_b                   20.3069(3)
_cell_length_c                   18.5103(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.838(2)
_cell_angle_gamma                90
_cell_volume                     6597.49(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    173(3)
_cell_measurement_theta_max      72.8970
_cell_measurement_theta_min      3.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -5 2 0.1044
2 0 5 0.0755
5 0 4 0.0700
5 0 -1 0.0708
1 5 0 0.0967
-3 5 -1 0.0941
3 -5 2 0.0907
-5 2 -1 0.0550
-5 2 0 0.0625
-1 0 5 0.0919
1 -3 -5 0.0938
1 0 -5 0.1000
-1 0 0 0.0508
-5 0 -1 0.0553
4 2 -5 0.0901
3 -1 -5 0.0734
3 3 5 0.0765

_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.126
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0009 -4.9983 1.9992 0.2280 0.3016 -0.1830
1.9978 0.0019 4.9999 0.1526 -0.1830 -0.4048
4.9977 0.0032 4.0021 0.3272 -0.3627 -0.3098
4.9996 0.0023 -0.9966 0.2953 -0.3069 0.1033
1.0002 4.9987 0.0002 -0.2152 -0.3239 0.0177
-2.9988 4.9965 -1.0020 -0.4629 -0.0583 0.0838
2.9984 -4.9963 2.0018 0.4693 0.0472 -0.1664
-4.9987 1.9966 -1.0031 -0.4182 0.2251 0.0674
-4.9991 1.9967 -0.0033 -0.4119 0.2139 -0.0152
-1.0017 0.0004 4.9980 -0.0284 0.0079 -0.4173
1.0015 -2.9993 -4.9978 0.1937 0.1483 0.4091
1.0017 -0.0004 -4.9980 0.0284 -0.0079 0.4173
-0.9998 -0.0005 -0.0006 -0.0603 0.0636 -0.0041
-4.9988 -0.0027 -1.0029 -0.3080 0.3292 0.0619
4.0013 2.0004 -4.9963 0.0992 -0.3028 0.4351
3.0013 -0.9990 -4.9967 0.2042 -0.0830 0.4228
2.9979 3.0013 5.0003 0.0476 -0.4028 -0.3925

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10961
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.345
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  -1.00   1.00   11.59    --  -42.11  19.00-150.00   69
  2  ω    -27.00  69.00   1.00   11.59    --   42.11 -57.00   0.00   96
  3  ω     82.00 158.00   1.00   61.65    --  105.13 125.00  60.00   76
  4  ω     51.00 131.00   1.00   61.65    --  105.13 -45.00  60.00   80
  5  ω     51.00 106.00   1.00   61.65    --  105.13 -95.00 -90.00   55
  6  ω     42.00 109.00   1.00   61.65    --  105.13 -95.00  60.00   67
  7  ω     29.00 119.00   1.00   61.65    --  105.13 -30.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603638000
_diffrn_orient_matrix_UB_12      -0.0551255000
_diffrn_orient_matrix_UB_13      0.0064209000
_diffrn_orient_matrix_UB_21      -0.0635887000
_diffrn_orient_matrix_UB_22      -0.0520760000
_diffrn_orient_matrix_UB_23      -0.0111692000
_diffrn_orient_matrix_UB_31      0.0041894000
_diffrn_orient_matrix_UB_32      0.0027143000
_diffrn_orient_matrix_UB_33      -0.0826435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             6280
_reflns_odcompleteness_completeness 98.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0490
_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)+(0.0753P)²+3.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1438
_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:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_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 0.68917(3) 0.51689(2) 0.64060(3) 0.03184(14) Uani 1 1 d . . . . .
O36 O 0.59581(8) 0.51318(7) 0.65715(9) 0.0500(4) Uani 1 1 d . . . . .
N1 N 0.71484(8) 0.59572(7) 0.59376(7) 0.0300(3) Uani 1 1 d . . . . .
N3 N 0.70267(8) 0.45962(7) 0.56055(8) 0.0336(3) Uani 1 1 d . . . . .
C1 C 0.69364(9) 0.60212(8) 0.52221(9) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.67572(10) 0.54886(9) 0.47647(9) 0.0359(4) Uani 1 1 d . . . . .
H2 H 0.652772 0.558833 0.429073 0.043 Uiso 1 1 calc R . . . .
C3 C 0.68793(10) 0.48155(8) 0.49283(9) 0.0352(4) Uani 1 1 d . . . . .
C4 C 0.68973(12) 0.66983(9) 0.48849(10) 0.0412(4) Uani 1 1 d . . . . .
H4A H 0.659748 0.698957 0.516780 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.665550 0.666957 0.438526 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.741369 0.687558 0.488247 0.062 Uiso 1 1 calc GR . . . .
C5 C 0.68463(13) 0.43555(10) 0.42884(10) 0.0460(5) Uani 1 1 d . . . . .
H5A H 0.717955 0.397680 0.440913 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.701621 0.458781 0.386969 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.632163 0.420245 0.416972 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.75208(10) 0.65123(8) 0.63136(9) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.83022(10) 0.66173(8) 0.62580(10) 0.0352(4) Uani 1 1 d . . . . .
C8 C 0.86620(11) 0.71356(10) 0.66532(11) 0.0423(4) Uani 1 1 d . . . . .
H8 H 0.918897 0.721196 0.662262 0.051 Uiso 1 1 calc R . . . .
C9 C 0.82729(12) 0.75383(10) 0.70853(11) 0.0451(4) Uani 1 1 d . . . . .
H9 H 0.852938 0.788871 0.734776 0.054 Uiso 1 1 calc R . . . .
C10 C 0.75071(11) 0.74303(9) 0.71354(10) 0.0409(4) Uani 1 1 d . . . . .
H10 H 0.724136 0.770810 0.743678 0.049 Uiso 1 1 calc R . . . .
C11 C 0.71146(10) 0.69199(8) 0.67513(9) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.87731(11) 0.61820(9) 0.58048(12) 0.0428(4) Uani 1 1 d . . . . .
H12 H 0.843714 0.581902 0.559387 0.051 Uiso 1 1 calc R . . . .
C13 C 0.94435(14) 0.58719(13) 0.62594(15) 0.0630(6) Uani 1 1 d . . . . .
H13A H 0.980644 0.621589 0.643385 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.969521 0.555581 0.596267 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.926186 0.564352 0.667522 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.90555(14) 0.65714(12) 0.51740(14) 0.0566(6) Uani 1 1 d . . . . .
H14A H 0.861757 0.674273 0.486219 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.935514 0.628117 0.488966 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.937421 0.693900 0.536724 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.62782(10) 0.68118(8) 0.68394(9) 0.0345(4) Uani 1 1 d . . . . .
H15 H 0.607732 0.647575 0.647402 0.041 Uiso 1 1 calc R . . . .
C16 C 0.58027(12) 0.74406(10) 0.67046(12) 0.0478(5) Uani 1 1 d . . . . .
H16A H 0.598187 0.777512 0.706366 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.526567 0.734174 0.674883 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.585675 0.760647 0.621537 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.61889(11) 0.65361(11) 0.75981(11) 0.0453(4) Uani 1 1 d . . . . .
H17A H 0.648693 0.613024 0.767335 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.565042 0.644087 0.763904 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.637231 0.686127 0.796633 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.71811(11) 0.39010(8) 0.57333(9) 0.0374(4) Uani 1 1 d . . . . .
C19 C 0.65757(13) 0.34508(9) 0.57188(11) 0.0451(5) Uani 1 1 d . . . . .
C20 C 0.67554(15) 0.27854(10) 0.58404(13) 0.0550(6) Uani 1 1 d . . . . .
H20 H 0.635502 0.247190 0.583257 0.066 Uiso 1 1 calc R . . . .
C21 C 0.74978(16) 0.25751(10) 0.59709(12) 0.0567(6) Uani 1 1 d . . . . .
H21 H 0.760629 0.211999 0.604045 0.068 Uiso 1 1 calc R . . . .
C22 C 0.80823(14) 0.30248(10) 0.60005(11) 0.0499(5) Uani 1 1 d . . . . .
H22 H 0.859293 0.287546 0.609550 0.060 Uiso 1 1 calc R . . . .
C23 C 0.79417(12) 0.36987(9) 0.58937(10) 0.0411(4) Uani 1 1 d . . . . .
C24 C 0.57436(13) 0.36473(10) 0.55843(14) 0.0552(6) Uani 1 1 d . . . . .
H24 H 0.572127 0.412652 0.545973 0.066 Uiso 1 1 calc R . . . .
C25 C 0.53394(15) 0.35481(13) 0.62668(17) 0.0701(7) Uani 1 1 d . . . . .
H25A H 0.534652 0.307977 0.639516 0.105 Uiso 1 1 calc GR . . . .
H25B H 0.481065 0.369883 0.617573 0.105 Uiso 1 1 calc GR . . . .
H25C H 0.560139 0.380192 0.666771 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.53394(18) 0.32614(14) 0.49334(17) 0.0786(9) Uani 1 1 d . . . . .
H26A H 0.560937 0.333367 0.450291 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.481272 0.341609 0.483638 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.534040 0.279047 0.504894 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.86050(11) 0.41782(10) 0.59271(11) 0.0451(4) Uani 1 1 d . . . . .
H27 H 0.840014 0.462354 0.603128 0.054 Uiso 1 1 calc R . . . .
C28 C 0.89255(16) 0.42198(17) 0.51918(15) 0.0741(8) Uani 1 1 d . . . . .
H28A H 0.907678 0.377941 0.504441 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.937042 0.451141 0.523118 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.853486 0.439541 0.482838 0.111 Uiso 1 1 calc GR . . . .
C29 C 0.92320(15) 0.40216(13) 0.65336(15) 0.0653(6) Uani 1 1 d . . . . .
H29A H 0.900959 0.398501 0.699596 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.961215 0.437507 0.656663 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.947662 0.360428 0.642733 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.75551(11) 0.49518(9) 0.72950(10) 0.0374(4) Uani 1 1 d . . . . .
C31 C 0.74864(13) 0.43418(10) 0.76313(11) 0.0474(5) Uani 1 1 d . . . . .
H31 H 0.711501 0.403905 0.742488 0.057 Uiso 1 1 calc R . . . .
C32 C 0.79414(15) 0.41624(11) 0.82560(12) 0.0573(6) Uani 1 1 d . . . . .
H32 H 0.787963 0.374255 0.846861 0.069 Uiso 1 1 calc R . . . .
C33 C 0.84829(15) 0.45933(13) 0.85683(12) 0.0604(6) Uani 1 1 d . . . . .
H33 H 0.879937 0.447198 0.899349 0.072 Uiso 1 1 calc R . . . .
C34 C 0.85590(14) 0.52004(13) 0.82563(13) 0.0584(6) Uani 1 1 d . . . . .
H34 H 0.892543 0.550358 0.847082 0.070 Uiso 1 1 calc R . . . .
C35 C 0.81062(12) 0.53722(10) 0.76334(11) 0.0453(4) Uani 1 1 d . . . . .
H35 H 0.817259 0.579394 0.742678 0.054 Uiso 1 1 calc R . . . .
C37 C 0.52606(16) 0.52811(14) 0.6257(2) 0.0865(10) Uani 1 1 d . . . . .
H37A H 0.523849 0.519876 0.573329 0.130 Uiso 1 1 calc GR . . . .
H37B H 0.515269 0.574666 0.634105 0.130 Uiso 1 1 calc GR . . . .
H37C H 0.488118 0.500704 0.646575 0.130 Uiso 1 1 calc GR . . . .


_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 O36 1.7074(15) . ?
Al1 N1 1.8971(14) . ?
Al1 N3 1.9176(15) . ?
Al1 C30 1.9699(19) . ?
O36 C37 1.342(3) . ?
N1 C1 1.345(2) . ?
N1 C6 1.447(2) . ?
N3 C3 1.331(2) . ?
N3 C18 1.453(2) . ?
C1 C2 1.390(2) . ?
C1 C4 1.509(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(2) . ?
C3 C5 1.505(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(2) . ?
C6 C11 1.405(2) . ?
C7 C8 1.397(3) . ?
C7 C12 1.522(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(2) . ?
C11 C15 1.517(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.517(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(2) . ?
C15 C17 1.535(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.517(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(3) . ?
C23 C27 1.519(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.526(4) . ?
C24 C26 1.549(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.528(3) . ?
C27 C29 1.527(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.397(3) . ?
C30 C35 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O36 Al1 N1 113.51(7) . . ?
O36 Al1 N3 108.04(7) . . ?
O36 Al1 C30 110.02(8) . . ?
N1 Al1 N3 95.99(6) . . ?
N1 Al1 C30 114.93(7) . . ?
N3 Al1 C30 113.57(7) . . ?
C37 O36 Al1 140.4(2) . . ?
C1 N1 Al1 118.43(11) . . ?
C1 N1 C6 117.74(13) . . ?
C6 N1 Al1 123.73(10) . . ?
C3 N3 Al1 119.81(12) . . ?
C3 N3 C18 119.61(14) . . ?
C18 N3 Al1 119.97(11) . . ?
N1 C1 C2 123.21(15) . . ?
N1 C1 C4 119.46(15) . . ?
C2 C1 C4 117.33(15) . . ?
C1 C2 H2 116.5 . . ?
C1 C2 C3 127.04(16) . . ?
C3 C2 H2 116.5 . . ?
N3 C3 C2 122.48(16) . . ?
N3 C3 C5 121.46(16) . . ?
C2 C3 C5 116.06(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.84(15) . . ?
C11 C6 N1 120.21(15) . . ?
C11 C6 C7 120.89(15) . . ?
C6 C7 C12 123.05(16) . . ?
C8 C7 C6 118.13(17) . . ?
C8 C7 C12 118.80(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.70(18) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.62(17) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.35(18) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.39(15) . . ?
C10 C11 C6 118.31(16) . . ?
C10 C11 C15 119.27(16) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C14 110.97(16) . . ?
C13 C12 C7 111.95(18) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 109.92(18) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 112.58(15) . . ?
C11 C15 C17 110.04(15) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 110.30(16) . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.00(17) . . ?
C19 C18 C23 121.45(17) . . ?
C23 C18 N3 118.52(17) . . ?
C18 C19 C24 123.60(17) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 118.65(19) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.87(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.43(16) . . ?
C22 C23 C18 117.8(2) . . ?
C22 C23 C27 119.72(19) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 110.8(2) . . ?
C19 C24 C26 110.8(2) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 111.1(2) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C28 110.6(2) . . ?
C23 C27 C29 113.20(18) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C29 C27 C28 111.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Al1 119.97(14) . . ?
C35 C30 Al1 124.50(14) . . ?
C35 C30 C31 115.53(17) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(2) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.6(2) . . ?
C34 C35 H35 118.7 . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N1 C1 C2 -20.6(2) . . . . ?
Al1 N1 C1 C4 160.31(13) . . . . ?
Al1 N1 C6 C7 103.83(16) . . . . ?
Al1 N1 C6 C11 -73.40(18) . . . . ?
Al1 N3 C3 C2 11.7(2) . . . . ?
Al1 N3 C3 C5 -169.32(14) . . . . ?
Al1 N3 C18 C19 90.46(19) . . . . ?
Al1 N3 C18 C23 -87.47(19) . . . . ?
Al1 C30 C31 C32 179.68(18) . . . . ?
Al1 C30 C35 C34 179.98(18) . . . . ?
O36 Al1 N1 C1 -76.68(14) . . . . ?
O36 Al1 N1 C6 99.49(14) . . . . ?
N1 Al1 O36 C37 40.3(3) . . . . ?
N1 C1 C2 C3 -10.9(3) . . . . ?
N1 C6 C7 C8 -176.87(16) . . . . ?
N1 C6 C7 C12 1.5(2) . . . . ?
N1 C6 C11 C10 176.69(15) . . . . ?
N1 C6 C11 C15 -1.3(2) . . . . ?
N3 Al1 O36 C37 -64.9(3) . . . . ?
N3 Al1 N1 C1 35.98(13) . . . . ?
N3 Al1 N1 C6 -147.85(13) . . . . ?
N3 C18 C19 C20 179.56(18) . . . . ?
N3 C18 C19 C24 -0.9(3) . . . . ?
N3 C18 C23 C22 -178.69(17) . . . . ?
N3 C18 C23 C27 -0.9(3) . . . . ?
C1 N1 C6 C7 -80.0(2) . . . . ?
C1 N1 C6 C11 102.80(18) . . . . ?
C1 C2 C3 N3 16.0(3) . . . . ?
C1 C2 C3 C5 -163.05(19) . . . . ?
C3 N3 C18 C19 -80.6(2) . . . . ?
C3 N3 C18 C23 101.4(2) . . . . ?
C4 C1 C2 C3 168.19(18) . . . . ?
C6 N1 C1 C2 163.03(16) . . . . ?
C6 N1 C1 C4 -16.1(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C6 C7 C12 C13 -121.5(2) . . . . ?
C6 C7 C12 C14 115.3(2) . . . . ?
C6 C11 C15 C16 -129.28(18) . . . . ?
C6 C11 C15 C17 107.24(19) . . . . ?
C7 C6 C11 C10 -0.5(2) . . . . ?
C7 C6 C11 C15 -178.44(15) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C7 C12 C13 56.8(2) . . . . ?
C8 C7 C12 C14 -66.4(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C10 C11 C15 178.52(17) . . . . ?
C10 C11 C15 C16 52.8(2) . . . . ?
C10 C11 C15 C17 -70.7(2) . . . . ?
C11 C6 C7 C8 0.3(3) . . . . ?
C11 C6 C7 C12 178.67(16) . . . . ?
C12 C7 C8 C9 -178.60(18) . . . . ?
C18 N3 C3 C2 -177.19(17) . . . . ?
C18 N3 C3 C5 1.8(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C18 C19 C24 C25 -112.0(2) . . . . ?
C18 C19 C24 C26 124.1(2) . . . . ?
C18 C23 C27 C28 -92.8(2) . . . . ?
C18 C23 C27 C29 141.7(2) . . . . ?
C19 C18 C23 C22 3.4(3) . . . . ?
C19 C18 C23 C27 -178.79(18) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C19 C24 C25 67.5(3) . . . . ?
C20 C19 C24 C26 -56.3(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C22 C23 C27 -179.67(19) . . . . ?
C22 C23 C27 C28 85.0(2) . . . . ?
C22 C23 C27 C29 -40.5(3) . . . . ?
C23 C18 C19 C20 -2.6(3) . . . . ?
C23 C18 C19 C24 176.99(19) . . . . ?
C24 C19 C20 C21 -179.5(2) . . . . ?
C30 Al1 O36 C37 170.6(3) . . . . ?
C30 Al1 N1 C1 155.46(12) . . . . ?
C30 Al1 N1 C6 -28.37(15) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C30 C35 C34 0.3(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C34 C35 C30 0.4(4) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?

_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 1.105
_oxdiff_exptl_absorpt_empirical_full_min 0.901
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END

