# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_Al1OiPr
_database_code_depnum_ccdc_archive 'CCDC 1491351'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C39 H63 Al N2 O3), C11 H26'
_chemical_formula_sum            'C167 H278 Al4 N8 O12'
_chemical_formula_weight         2697.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   29.9091(5)
_cell_length_b                   11.0908(2)
_cell_length_c                   25.9834(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.075(2)
_cell_angle_gamma                90
_cell_volume                     8193.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14522
_cell_measurement_theta_min      3.5810
_cell_measurement_theta_max      73.1610

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.80973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.821
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            24017
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         73.331
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8123
_reflns_number_gt                7472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
NH-hydrogen atom was located in the diffrence Fourier map and refined freely. 
Apart from the main molecule the asymmetric unit contains a mixture of pentane and hexane in the ratio 40:60.
The solvent mixture is sitting on a twofold axis. Therefore each part was refined with 50% occupation.
All atoms in the solvent mixture were refined with bond lengths and ADP restraints.
The main molecule shows a 80:20 disorder in one i-pr group. 
Atom C2A from the minor part had to be refined with ADP restraint.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+6.0177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8123
_refine_ls_number_parameters     549
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.46328(2) 0.08990(3) 0.65951(2) 0.01675(9) Uani 1 1 d . . . . .
O1 O 0.42016(3) 0.08959(8) 0.69163(3) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.46217(3) -0.05615(8) 0.60970(4) 0.01753(19) Uani 1 1 d . . . . .
O2 O 0.43715(3) 0.18193(7) 0.60085(3) 0.02084(17) Uani 1 1 d . . . . .
N2 N 0.49387(3) -0.04106(9) 0.71872(4) 0.01815(19) Uani 1 1 d . . . . .
H2 H 0.4689(5) -0.0614(13) 0.7276(6) 0.023(3) Uiso 1 1 d . . . . .
O3 O 0.51589(3) 0.17536(7) 0.68157(3) 0.02067(17) Uani 1 1 d . . . . .
C1 C 0.37370(11) 0.1315(3) 0.67735(13) 0.0294(6) Uani 0.828(4) 1 d . . P A 1
H1 H 0.3661 0.1770 0.6425 0.035 Uiso 0.828(4) 1 calc R U P A 1
C2 C 0.36922(18) 0.2149(4) 0.7221(2) 0.0511(12) Uani 0.828(4) 1 d . . P A 1
H2A H 0.3369 0.2452 0.7129 0.077 Uiso 0.828(4) 1 calc R U P A 1
H2B H 0.3770 0.1703 0.7563 0.077 Uiso 0.828(4) 1 calc R U P A 1
H2C H 0.3909 0.2829 0.7260 0.077 Uiso 0.828(4) 1 calc R U P A 1
C3 C 0.33992(6) 0.02550(19) 0.67114(8) 0.0418(6) Uani 0.828(4) 1 d . . P A 1
H3A H 0.3075 0.0556 0.6612 0.063 Uiso 0.828(4) 1 calc R U P A 1
H3B H 0.3433 -0.0287 0.6428 0.063 Uiso 0.828(4) 1 calc R U P A 1
H3C H 0.3472 -0.0184 0.7055 0.063 Uiso 0.828(4) 1 calc R U P A 1
C1A C 0.3794(6) 0.1755(13) 0.6865(6) 0.032(3) Uani 0.172(4) 1 d . . P A 2
H1A H 0.3886 0.2566 0.6764 0.038 Uiso 0.172(4) 1 calc R U P A 2
C2A C 0.3693(8) 0.1874(17) 0.7359(7) 0.033(4) Uani 0.172(4) 1 d . U P A 2
H2A1 H 0.3970 0.2189 0.7637 0.050 Uiso 0.172(4) 1 calc R U P A 2
H2A2 H 0.3428 0.2431 0.7310 0.050 Uiso 0.172(4) 1 calc R U P A 2
H2A3 H 0.3610 0.1083 0.7471 0.050 Uiso 0.172(4) 1 calc R U P A 2
C3A C 0.3402(3) 0.1277(12) 0.6394(4) 0.055(4) Uani 0.172(4) 1 d . . P A 2
H3A1 H 0.3509 0.1230 0.6074 0.082 Uiso 0.172(4) 1 calc R U P A 2
H3A2 H 0.3312 0.0472 0.6481 0.082 Uiso 0.172(4) 1 calc R U P A 2
H3A3 H 0.3131 0.1819 0.6320 0.082 Uiso 0.172(4) 1 calc R U P A 2
C4 C 0.41256(4) 0.16199(10) 0.54906(4) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.39738(4) 0.25865(10) 0.51184(4) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.37153(4) 0.23055(11) 0.45850(4) 0.0221(2) Uani 1 1 d . . . . .
H6 H 0.3613 0.2952 0.4337 0.027 Uiso 1 1 calc R U . . .
C7 C 0.35979(4) 0.11331(11) 0.43934(4) 0.0218(2) Uani 1 1 d . . . . .
C8 C 0.37628(4) 0.02066(11) 0.47620(5) 0.0217(2) Uani 1 1 d . . . . .
H8 H 0.3701 -0.0605 0.4644 0.026 Uiso 1 1 calc R U . . .
C9 C 0.40173(4) 0.04347(10) 0.53019(4) 0.0197(2) Uani 1 1 d . . . . .
C10 C 0.40840(4) 0.39011(11) 0.52965(5) 0.0227(2) Uani 1 1 d . . . . .
C11 C 0.46174(5) 0.40777(11) 0.55057(5) 0.0283(3) Uani 1 1 d . . . . .
H11A H 0.4753 0.3876 0.5218 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4752 0.3551 0.5818 0.043 Uiso 1 1 calc R U . . .
H11C H 0.4688 0.4920 0.5614 0.043 Uiso 1 1 calc R U . . .
C12 C 0.38697(5) 0.42077(12) 0.57454(6) 0.0322(3) Uani 1 1 d . . . . .
H12A H 0.3941 0.5048 0.5858 0.048 Uiso 1 1 calc R U . . .
H12B H 0.4003 0.3674 0.6056 0.048 Uiso 1 1 calc R U . . .
H12C H 0.3528 0.4097 0.5609 0.048 Uiso 1 1 calc R U . . .
C13 C 0.38862(6) 0.47968(12) 0.48315(5) 0.0378(3) Uani 1 1 d . . . . .
H13A H 0.4020 0.4624 0.4539 0.057 Uiso 1 1 calc R U . . .
H13B H 0.3969 0.5620 0.4964 0.057 Uiso 1 1 calc R U . . .
H13C H 0.3543 0.4718 0.4694 0.057 Uiso 1 1 calc R U . . .
C14 C 0.33068(4) 0.09049(12) 0.37992(5) 0.0250(3) Uani 1 1 d . . . . .
C15 C 0.36350(5) 0.08706(17) 0.34498(5) 0.0421(4) Uani 1 1 d . . . . .
H15A H 0.3792 0.1652 0.3469 0.063 Uiso 1 1 calc R U . . .
H15B H 0.3452 0.0700 0.3073 0.063 Uiso 1 1 calc R U . . .
H15C H 0.3871 0.0237 0.3583 0.063 Uiso 1 1 calc R U . . .
C16 C 0.29369(6) 0.18906(16) 0.35905(6) 0.0494(4) Uani 1 1 d . . . . .
H16A H 0.2750 0.1977 0.3839 0.074 Uiso 1 1 calc R U . . .
H16B H 0.2730 0.1670 0.3230 0.074 Uiso 1 1 calc R U . . .
H16C H 0.3094 0.2656 0.3569 0.074 Uiso 1 1 calc R U . . .
C17 C 0.30471(5) -0.03019(14) 0.37379(5) 0.0369(3) Uani 1 1 d . . . . .
H17A H 0.2844 -0.0395 0.3363 0.055 Uiso 1 1 calc R U . . .
H17B H 0.2855 -0.0322 0.3982 0.055 Uiso 1 1 calc R U . . .
H17C H 0.3276 -0.0962 0.3829 0.055 Uiso 1 1 calc R U . . .
C18 C 0.41382(4) -0.06089(10) 0.56924(4) 0.0205(2) Uani 1 1 d . . . . .
H18A H 0.3905 -0.0640 0.5891 0.025 Uiso 1 1 calc R U . . .
H18B H 0.4109 -0.1365 0.5482 0.025 Uiso 1 1 calc R U . . .
C19 C 0.49961(4) -0.03754(10) 0.58296(4) 0.0201(2) Uani 1 1 d . . . . .
H19A H 0.5297 -0.0195 0.6113 0.024 Uiso 1 1 calc R U . . .
H19B H 0.4912 0.0337 0.5589 0.024 Uiso 1 1 calc R U . . .
C20 C 0.50689(5) -0.14491(11) 0.54987(5) 0.0256(3) Uani 1 1 d . . . . .
H20A H 0.5331 -0.1276 0.5352 0.031 Uiso 1 1 calc R U . . .
H20B H 0.4781 -0.1582 0.5189 0.031 Uiso 1 1 calc R U . . .
C21 C 0.51808(5) -0.25854(11) 0.58482(5) 0.0275(3) Uani 1 1 d . . . . .
H21A H 0.5203 -0.3286 0.5622 0.033 Uiso 1 1 calc R U . . .
H21B H 0.5488 -0.2489 0.6133 0.033 Uiso 1 1 calc R U . . .
C22 C 0.47964(4) -0.28083(10) 0.61090(5) 0.0237(2) Uani 1 1 d . . . . .
H22A H 0.4888 -0.3502 0.6360 0.028 Uiso 1 1 calc R U . . .
H22B H 0.4501 -0.3024 0.5823 0.028 Uiso 1 1 calc R U . . .
C23 C 0.47060(4) -0.17146(10) 0.64211(4) 0.0196(2) Uani 1 1 d . . . . .
H23 H 0.4413 -0.1887 0.6516 0.024 Uiso 1 1 calc R U . . .
C24 C 0.50943(4) -0.14744(10) 0.69517(4) 0.0208(2) Uani 1 1 d . . . . .
H24A H 0.5135 -0.2176 0.7198 0.025 Uiso 1 1 calc R U . . .
H24B H 0.5397 -0.1312 0.6884 0.025 Uiso 1 1 calc R U . . .
C25 C 0.52848(4) 0.00826(11) 0.76801(4) 0.0205(2) Uani 1 1 d . . . . .
H25A H 0.5409 -0.0584 0.7939 0.025 Uiso 1 1 calc R U . . .
H25B H 0.5124 0.0660 0.7854 0.025 Uiso 1 1 calc R U . . .
C26 C 0.56900(4) 0.07123(11) 0.75652(4) 0.0203(2) Uani 1 1 d . . . . .
C27 C 0.61458(4) 0.05062(11) 0.79068(4) 0.0226(2) Uani 1 1 d . . . . .
H27 H 0.6195 -0.0068 0.8190 0.027 Uiso 1 1 calc R U . . .
C28 C 0.65299(4) 0.11199(12) 0.78427(5) 0.0236(2) Uani 1 1 d . . . . .
C29 C 0.64358(4) 0.19506(11) 0.74184(5) 0.0232(2) Uani 1 1 d . . . . .
H29 H 0.6694 0.2377 0.7367 0.028 Uiso 1 1 calc R U . . .
C30 C 0.59882(4) 0.21950(11) 0.70658(4) 0.0206(2) Uani 1 1 d . . . . .
C31 C 0.56028(4) 0.15495(10) 0.71410(4) 0.0192(2) Uani 1 1 d . . . . .
C32 C 0.70377(4) 0.09233(12) 0.82106(5) 0.0282(3) Uani 1 1 d . . . . .
C33 C 0.72609(5) 0.21329(15) 0.84281(6) 0.0439(4) Uani 1 1 d . . . . .
H33A H 0.7580 0.1999 0.8672 0.066 Uiso 1 1 calc R U . . .
H33B H 0.7072 0.2531 0.8626 0.066 Uiso 1 1 calc R U . . .
H33C H 0.7274 0.2644 0.8126 0.066 Uiso 1 1 calc R U . . .
C34 C 0.70630(5) 0.01031(17) 0.86896(6) 0.0474(4) Uani 1 1 d . . . . .
H34A H 0.6877 0.0452 0.8903 0.071 Uiso 1 1 calc R U . . .
H34B H 0.7391 0.0023 0.8917 0.071 Uiso 1 1 calc R U . . .
H34C H 0.6937 -0.0693 0.8556 0.071 Uiso 1 1 calc R U . . .
C35 C 0.73313(5) 0.03337(17) 0.78863(6) 0.0455(4) Uani 1 1 d . . . . .
H35A H 0.7191 -0.0442 0.7742 0.068 Uiso 1 1 calc R U . . .
H35B H 0.7653 0.0203 0.8124 0.068 Uiso 1 1 calc R U . . .
H35C H 0.7337 0.0864 0.7587 0.068 Uiso 1 1 calc R U . . .
C36 C 0.59175(4) 0.31516(11) 0.66192(5) 0.0216(2) Uani 1 1 d . . . . .
C37 C 0.55985(4) 0.41634(11) 0.67097(5) 0.0256(3) Uani 1 1 d . . . . .
H37A H 0.5295 0.3822 0.6707 0.038 Uiso 1 1 calc R U . . .
H37B H 0.5548 0.4763 0.6420 0.038 Uiso 1 1 calc R U . . .
H37C H 0.5749 0.4550 0.7060 0.038 Uiso 1 1 calc R U . . .
C38 C 0.57015(4) 0.25660(11) 0.60588(5) 0.0248(2) Uani 1 1 d . . . . .
H38A H 0.5655 0.3182 0.5777 0.037 Uiso 1 1 calc R U . . .
H38B H 0.5398 0.2202 0.6039 0.037 Uiso 1 1 calc R U . . .
H38C H 0.5914 0.1942 0.6004 0.037 Uiso 1 1 calc R U . . .
C39 C 0.63838(4) 0.37426(13) 0.66229(5) 0.0298(3) Uani 1 1 d . . . . .
H39A H 0.6322 0.4354 0.6337 0.045 Uiso 1 1 calc R U . . .
H39B H 0.6595 0.3126 0.6559 0.045 Uiso 1 1 calc R U . . .
H39C H 0.6531 0.4124 0.6975 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2540(7) 0.3095(10) 0.4952(8) 0.042(3) Uani 0.25 1 d D U P B -1
H41A H 0.2332 0.3761 0.4781 0.064 Uiso 0.25 1 calc R U P B -1
H41B H 0.2631 0.3180 0.5347 0.064 Uiso 0.25 1 calc R U P B -1
H41C H 0.2823 0.3114 0.4837 0.064 Uiso 0.25 1 calc R U P B -1
C42 C 0.2279(2) 0.1872(7) 0.4780(3) 0.0258(13) Uani 0.25 1 d D U P B -1
H42A H 0.2181 0.1814 0.4381 0.031 Uiso 0.25 1 calc R U P B -1
H42B H 0.1990 0.1880 0.4889 0.031 Uiso 0.25 1 calc R U P B -1
C43 C 0.2571(3) 0.0707(7) 0.5025(6) 0.0219(19) Uani 0.25 1 d D U P B -1
H43A H 0.2666 0.0771 0.5424 0.026 Uiso 0.25 1 calc R U P B -1
H43B H 0.2862 0.0715 0.4920 0.026 Uiso 0.25 1 calc R U P B -1
C44 C 0.2325(2) -0.0563(7) 0.4859(2) 0.0311(13) Uani 0.25 1 d D . P B -1
H44A H 0.2036 -0.0553 0.4968 0.037 Uiso 0.25 1 calc R U P B -1
H44B H 0.2221 -0.0594 0.4458 0.037 Uiso 0.25 1 calc R U P B -1
C45 C 0.2563(8) -0.1723(11) 0.5051(12) 0.078(4) Uani 0.25 1 d D U P B -1
H45A H 0.2748 -0.1453 0.5418 0.094 Uiso 0.25 1 calc R U P B -1
H45B H 0.2291 -0.2143 0.5109 0.094 Uiso 0.25 1 calc R U P B -1
C46 C 0.2824(6) -0.2729(14) 0.5029(6) 0.104(4) Uani 0.25 1 d D U P B -1
H46A H 0.2857 -0.3230 0.5350 0.157 Uiso 0.25 1 calc R U P B -1
H46B H 0.2666 -0.3193 0.4702 0.157 Uiso 0.25 1 calc R U P B -1
H46C H 0.3136 -0.2483 0.5020 0.157 Uiso 0.25 1 calc R U P B -1
C51 C 0.2581(4) -0.2629(12) 0.4988(7) 0.062(3) Uani 0.25 1 d D U P C -2
H51A H 0.2819 -0.3163 0.5223 0.093 Uiso 0.25 1 calc R U P C -2
H51B H 0.2273 -0.2820 0.5024 0.093 Uiso 0.25 1 calc R U P C -2
H51C H 0.2572 -0.2744 0.4611 0.093 Uiso 0.25 1 calc R U P C -2
C52 C 0.2711(4) -0.1267(12) 0.5159(4) 0.063(3) Uani 0.25 1 d D U P C -2
H52A H 0.2746 -0.1324 0.5550 0.076 Uiso 0.25 1 calc R U P C -2
H52B H 0.3038 -0.1249 0.5147 0.076 Uiso 0.25 1 calc R U P C -2
C53 C 0.2589(5) 0.0054(13) 0.5067(7) 0.066(4) Uani 0.25 1 d D U P C -2
H53A H 0.2511 0.0049 0.4668 0.079 Uiso 0.25 1 calc R U P C -2
H53B H 0.2278 0.0017 0.5127 0.079 Uiso 0.25 1 calc R U P C -2
C54 C 0.2661(4) 0.1344(12) 0.5144(4) 0.056(3) Uani 0.25 1 d D U P C -2
H54A H 0.2985 0.1357 0.5122 0.068 Uiso 0.25 1 calc R U P C -2
H54B H 0.2708 0.1348 0.5538 0.068 Uiso 0.25 1 calc R U P C -2
C55 C 0.2568(8) 0.2677(12) 0.5056(12) 0.085(6) Uani 0.25 1 d D U P C -2
H55A H 0.2822 0.3131 0.5312 0.128 Uiso 0.25 1 calc R U P C -2
H55B H 0.2554 0.2888 0.4685 0.128 Uiso 0.25 1 calc R U P C -2
H55C H 0.2268 0.2878 0.5114 0.128 Uiso 0.25 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7400(9) . ?
Al1 O3 1.7730(8) . ?
Al1 O2 1.7991(8) . ?
Al1 N1 2.0672(10) . ?
Al1 N2 2.1072(10) . ?
O1 C1 1.402(3) . ?
O1 C1A 1.519(15) . ?
N1 C18 1.5019(14) . ?
N1 C19 1.5039(14) . ?
N1 C23 1.5089(14) . ?
O2 C4 1.3365(13) . ?
N2 C24 1.4697(15) . ?
N2 C25 1.4793(14) . ?
N2 H2 0.877(15) . ?
O3 C31 1.3535(13) . ?
C1 C2 1.525(6) . ?
C1 C3 1.525(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1A C2A 1.41(3) . ?
C1A C3A 1.505(17) . ?
C1A H1A 1.0000 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4 C9 1.4051(16) . ?
C4 C5 1.4207(16) . ?
C5 C6 1.3968(15) . ?
C5 C10 1.5342(16) . ?
C6 C7 1.3977(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3870(17) . ?
C7 C14 1.5399(15) . ?
C8 C9 1.3959(15) . ?
C8 H8 0.9500 . ?
C9 C18 1.5074(16) . ?
C10 C11 1.5297(17) . ?
C10 C12 1.5332(17) . ?
C10 C13 1.5340(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5299(19) . ?
C14 C15 1.5304(18) . ?
C14 C17 1.5309(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5235(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5285(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5250(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5291(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5253(15) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5066(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.3957(16) . ?
C26 C31 1.4024(16) . ?
C27 C28 1.3890(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3968(17) . ?
C28 C32 1.5385(16) . ?
C29 C30 1.3944(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.4209(16) . ?
C30 C36 1.5377(16) . ?
C32 C34 1.5242(19) . ?
C32 C33 1.527(2) . ?
C32 C35 1.539(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5376(17) . ?
C36 C39 1.5383(16) . ?
C36 C38 1.5413(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.560(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.578(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.585(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.480(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.374(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.588(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.511(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.451(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.509(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O1 Al1 O3 124.16(4) . . ?
O1 Al1 O2 102.45(4) . . ?
O3 Al1 O2 94.55(4) . . ?
O1 Al1 N1 115.37(4) . . ?
O3 Al1 N1 117.49(4) . . ?
O2 Al1 N1 89.75(4) . . ?
O1 Al1 N2 82.35(4) . . ?
O3 Al1 N2 89.52(4) . . ?
O2 Al1 N2 170.31(4) . . ?
N1 Al1 N2 80.57(4) . . ?
C1 O1 Al1 133.94(14) . . ?
C1A O1 Al1 130.6(7) . . ?
C18 N1 C19 112.01(8) . . ?
C18 N1 C23 108.60(8) . . ?
C19 N1 C23 110.77(9) . . ?
C18 N1 Al1 106.90(7) . . ?
C19 N1 Al1 108.18(7) . . ?
C23 N1 Al1 110.31(6) . . ?
C4 O2 Al1 135.87(8) . . ?
C24 N2 C25 115.49(9) . . ?
C24 N2 Al1 111.78(7) . . ?
C25 N2 Al1 113.95(7) . . ?
C24 N2 H2 108.0(10) . . ?
C25 N2 H2 106.9(9) . . ?
Al1 N2 H2 99.1(9) . . ?
C31 O3 Al1 135.45(7) . . ?
O1 C1 C2 108.3(3) . . ?
O1 C1 C3 110.0(2) . . ?
C2 C1 C3 109.7(3) . . ?
O1 C1 H1 109.6 . . ?
C2 C1 H1 109.6 . . ?
C3 C1 H1 109.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2A C1A C3A 116.0(16) . . ?
C2A C1A O1 111.8(13) . . ?
C3A C1A O1 104.6(8) . . ?
C2A C1A H1A 108.0 . . ?
C3A C1A H1A 108.0 . . ?
O1 C1A H1A 108.0 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O2 C4 C9 120.09(10) . . ?
O2 C4 C5 121.35(10) . . ?
C9 C4 C5 118.55(10) . . ?
C6 C5 C4 117.95(11) . . ?
C6 C5 C10 120.82(10) . . ?
C4 C5 C10 121.22(10) . . ?
C5 C6 C7 124.17(11) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C8 C7 C6 116.55(10) . . ?
C8 C7 C14 122.68(11) . . ?
C6 C7 C14 120.76(11) . . ?
C7 C8 C9 121.73(11) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 121.00(11) . . ?
C8 C9 C18 118.64(10) . . ?
C4 C9 C18 120.15(10) . . ?
C11 C10 C12 109.72(10) . . ?
C11 C10 C13 107.57(11) . . ?
C12 C10 C13 107.78(11) . . ?
C11 C10 C5 109.37(10) . . ?
C12 C10 C5 109.80(10) . . ?
C13 C10 C5 112.55(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 109.51(13) . . ?
C16 C14 C17 107.46(12) . . ?
C15 C14 C17 108.34(11) . . ?
C16 C14 C7 111.08(11) . . ?
C15 C14 C7 109.36(10) . . ?
C17 C14 C7 111.03(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C9 114.96(9) . . ?
N1 C18 H18A 108.5 . . ?
C9 C18 H18A 108.5 . . ?
N1 C18 H18B 108.5 . . ?
C9 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N1 C19 C20 114.25(9) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 110.64(9) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 109.96(10) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 112.88(10) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N1 C23 C24 107.76(9) . . ?
N1 C23 C22 113.75(9) . . ?
C24 C23 C22 114.05(10) . . ?
N1 C23 H23 106.9 . . ?
C24 C23 H23 106.9 . . ?
C22 C23 H23 106.9 . . ?
N2 C24 C23 105.42(9) . . ?
N2 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
N2 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
N2 C25 C26 112.93(9) . . ?
N2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 120.99(10) . . ?
C27 C26 C25 119.03(10) . . ?
C31 C26 C25 119.86(10) . . ?
C28 C27 C26 121.64(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 116.51(11) . . ?
C27 C28 C32 123.35(11) . . ?
C29 C28 C32 120.15(11) . . ?
C30 C29 C28 124.34(11) . . ?
C30 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
C29 C30 C31 117.78(10) . . ?
C29 C30 C36 120.61(10) . . ?
C31 C30 C36 121.60(10) . . ?
O3 C31 C26 120.57(10) . . ?
O3 C31 C30 120.67(10) . . ?
C26 C31 C30 118.75(10) . . ?
C34 C32 C33 108.49(12) . . ?
C34 C32 C28 112.41(11) . . ?
C33 C32 C28 109.84(11) . . ?
C34 C32 C35 107.53(13) . . ?
C33 C32 C35 108.52(12) . . ?
C28 C32 C35 109.93(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C30 109.54(9) . . ?
C37 C36 C39 107.00(10) . . ?
C30 C36 C39 112.16(10) . . ?
C37 C36 C38 110.74(10) . . ?
C30 C36 C38 109.96(9) . . ?
C39 C36 C38 107.39(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 115.6(9) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 117.8(7) . . ?
C42 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
C44 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C45 C44 C43 123.2(10) . . ?
C45 C44 H44A 106.5 . . ?
C43 C44 H44A 106.5 . . ?
C45 C44 H44B 106.5 . . ?
C43 C44 H44B 106.5 . . ?
H44A C44 H44B 106.5 . . ?
C46 C45 C44 156(2) . . ?
C46 C45 H45A 97.4 . . ?
C44 C45 H45A 97.4 . . ?
C46 C45 H45B 97.4 . . ?
C44 C45 H45B 97.4 . . ?
H45A C45 H45B 103.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 148.5(11) . . ?
C53 C52 H52A 99.6 . . ?
C51 C52 H52A 99.6 . . ?
C53 C52 H52B 99.6 . . ?
C51 C52 H52B 99.6 . . ?
H52A C52 H52B 104.1 . . ?
C54 C53 C52 156.4(14) . . ?
C54 C53 H53A 97.3 . . ?
C52 C53 H53A 97.3 . . ?
C54 C53 H53B 97.3 . . ?
C52 C53 H53B 97.3 . . ?
H53A C53 H53B 103.6 . . ?
C53 C54 C55 158.9(15) . . ?
C53 C54 H54A 96.5 . . ?
C55 C54 H54A 96.5 . . ?
C53 C54 H54B 96.5 . . ?
C55 C54 H54B 96.5 . . ?
H54A C54 H54B 103.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
O3 Al1 O1 C1 112.32(19) . . . . ?
O2 Al1 O1 C1 8.0(2) . . . . ?
N1 Al1 O1 C1 -87.8(2) . . . . ?
N2 Al1 O1 C1 -163.5(2) . . . . ?
O3 Al1 O1 C1A 84.0(7) . . . . ?
O2 Al1 O1 C1A -20.3(7) . . . . ?
N1 Al1 O1 C1A -116.0(7) . . . . ?
N2 Al1 O1 C1A 168.2(7) . . . . ?
O1 Al1 O2 C4 -95.88(11) . . . . ?
O3 Al1 O2 C4 137.65(10) . . . . ?
N1 Al1 O2 C4 20.09(11) . . . . ?
O1 Al1 O3 C31 92.90(11) . . . . ?
O2 Al1 O3 C31 -158.71(10) . . . . ?
N1 Al1 O3 C31 -66.61(11) . . . . ?
N2 Al1 O3 C31 12.49(10) . . . . ?
Al1 O1 C1 C2 -125.9(2) . . . . ?
Al1 O1 C1 C3 114.29(19) . . . . ?
Al1 O1 C1A C2A -147.3(12) . . . . ?
Al1 O1 C1A C3A 86.3(12) . . . . ?
Al1 O2 C4 C9 0.28(17) . . . . ?
Al1 O2 C4 C5 -178.87(8) . . . . ?
O2 C4 C5 C6 -179.52(10) . . . . ?
C9 C4 C5 C6 1.33(16) . . . . ?
O2 C4 C5 C10 -0.29(16) . . . . ?
C9 C4 C5 C10 -179.45(10) . . . . ?
C4 C5 C6 C7 -0.25(18) . . . . ?
C10 C5 C6 C7 -179.48(11) . . . . ?
C5 C6 C7 C8 -1.61(18) . . . . ?
C5 C6 C7 C14 179.36(11) . . . . ?
C6 C7 C8 C9 2.43(17) . . . . ?
C14 C7 C8 C9 -178.57(11) . . . . ?
C7 C8 C9 C4 -1.43(17) . . . . ?
C7 C8 C9 C18 173.27(11) . . . . ?
O2 C4 C9 C8 -179.70(10) . . . . ?
C5 C4 C9 C8 -0.54(16) . . . . ?
O2 C4 C9 C18 5.68(16) . . . . ?
C5 C4 C9 C18 -175.15(10) . . . . ?
C6 C5 C10 C11 -120.10(12) . . . . ?
C4 C5 C10 C11 60.69(14) . . . . ?
C6 C5 C10 C12 119.45(12) . . . . ?
C4 C5 C10 C12 -59.75(14) . . . . ?
C6 C5 C10 C13 -0.60(16) . . . . ?
C4 C5 C10 C13 -179.81(11) . . . . ?
C8 C7 C14 C16 144.97(13) . . . . ?
C6 C7 C14 C16 -36.06(17) . . . . ?
C8 C7 C14 C15 -94.04(14) . . . . ?
C6 C7 C14 C15 84.93(15) . . . . ?
C8 C7 C14 C17 25.46(16) . . . . ?
C6 C7 C14 C17 -155.57(12) . . . . ?
C19 N1 C18 C9 -52.05(12) . . . . ?
C23 N1 C18 C9 -174.71(9) . . . . ?
Al1 N1 C18 C9 66.28(10) . . . . ?
C8 C9 C18 N1 140.49(10) . . . . ?
C4 C9 C18 N1 -44.77(14) . . . . ?
C18 N1 C19 C20 -69.14(12) . . . . ?
C23 N1 C19 C20 52.28(12) . . . . ?
Al1 N1 C19 C20 173.30(8) . . . . ?
N1 C19 C20 C21 -56.16(13) . . . . ?
C19 C20 C21 C22 55.05(13) . . . . ?
C20 C21 C22 C23 -53.61(13) . . . . ?
C18 N1 C23 C24 -158.39(9) . . . . ?
C19 N1 C23 C24 78.21(11) . . . . ?
Al1 N1 C23 C24 -41.55(10) . . . . ?
C18 N1 C23 C22 74.13(11) . . . . ?
C19 N1 C23 C22 -49.27(12) . . . . ?
Al1 N1 C23 C22 -169.02(8) . . . . ?
C21 C22 C23 N1 51.63(13) . . . . ?
C21 C22 C23 C24 -72.51(12) . . . . ?
C25 N2 C24 C23 -173.55(9) . . . . ?
Al1 N2 C24 C23 -41.11(10) . . . . ?
N1 C23 C24 N2 53.30(11) . . . . ?
C22 C23 C24 N2 -179.40(9) . . . . ?
C24 N2 C25 C26 72.04(13) . . . . ?
Al1 N2 C25 C26 -59.39(11) . . . . ?
N2 C25 C26 C27 -136.49(11) . . . . ?
N2 C25 C26 C31 47.55(15) . . . . ?
C31 C26 C27 C28 0.20(18) . . . . ?
C25 C26 C27 C28 -175.71(11) . . . . ?
C26 C27 C28 C29 -0.13(18) . . . . ?
C26 C27 C28 C32 179.83(11) . . . . ?
C27 C28 C29 C30 0.28(19) . . . . ?
C32 C28 C29 C30 -179.69(11) . . . . ?
C28 C29 C30 C31 -0.47(18) . . . . ?
C28 C29 C30 C36 178.34(11) . . . . ?
Al1 O3 C31 C26 -28.16(16) . . . . ?
Al1 O3 C31 C30 153.03(9) . . . . ?
C27 C26 C31 O3 -179.22(10) . . . . ?
C25 C26 C31 O3 -3.34(16) . . . . ?
C27 C26 C31 C30 -0.39(17) . . . . ?
C25 C26 C31 C30 175.49(10) . . . . ?
C29 C30 C31 O3 179.34(10) . . . . ?
C36 C30 C31 O3 0.54(16) . . . . ?
C29 C30 C31 C26 0.51(16) . . . . ?
C36 C30 C31 C26 -178.29(10) . . . . ?
C27 C28 C32 C34 -7.01(19) . . . . ?
C29 C28 C32 C34 172.96(13) . . . . ?
C27 C28 C32 C33 -127.90(14) . . . . ?
C29 C28 C32 C33 52.06(16) . . . . ?
C27 C28 C32 C35 112.75(15) . . . . ?
C29 C28 C32 C35 -67.29(16) . . . . ?
C29 C30 C36 C37 -118.40(12) . . . . ?
C31 C30 C36 C37 60.36(14) . . . . ?
C29 C30 C36 C39 0.25(16) . . . . ?
C31 C30 C36 C39 179.02(11) . . . . ?
C29 C30 C36 C38 119.68(12) . . . . ?
C31 C30 C36 C38 -61.56(14) . . . . ?
C41 C42 C43 C44 -179.3(9) . . . . ?
C42 C43 C44 C45 178.8(14) . . . . ?
C43 C44 C45 C46 -92(5) . . . . ?
C51 C52 C53 C54 -173(2) . . . . ?
C52 C53 C54 C55 175(4) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_Al2OiPr
_database_code_depnum_ccdc_archive 'CCDC 1491352'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H51 Al N2 O3'
_chemical_formula_sum            'C33 H51 Al N2 O3'
_chemical_formula_weight         550.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1388(3)
_cell_length_b                   19.0837(2)
_cell_length_c                   14.1406(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.663(2)
_cell_angle_gamma                90
_cell_volume                     3196.04(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7973
_cell_measurement_theta_min      3.9500
_cell_measurement_theta_max      72.8330

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_T_min  0.78127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            49741
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.732
_diffrn_reflns_theta_max         73.016
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6364
_reflns_number_gt                5848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6364
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.08469(3) 0.26007(2) 0.58702(2) 0.01838(9) Uani 1 1 d . . . . .
O1 O 0.06986(7) 0.16947(4) 0.57623(6) 0.02658(18) Uani 1 1 d . . . . .
N1 N 0.08935(8) 0.32415(5) 0.47051(6) 0.01796(18) Uani 1 1 d . . . . .
C1 C -0.01467(11) 0.12554(6) 0.59741(9) 0.0289(3) Uani 1 1 d . . . . .
H1 H -0.0404 0.1449 0.6546 0.035 Uiso 1 1 calc R U . . .
O2 O -0.05826(7) 0.28704(4) 0.58158(6) 0.02241(17) Uani 1 1 d . . . . .
N2 N 0.24831(8) 0.23692(5) 0.56720(7) 0.0219(2) Uani 1 1 d . . . . .
H2 H 0.2336(12) 0.1979(8) 0.5330(11) 0.029(4) Uiso 1 1 d . . . . .
C2 C -0.11477(13) 0.12103(8) 0.51261(12) 0.0436(3) Uani 1 1 d . . . . .
H2A H -0.0905 0.1016 0.4563 0.065 Uiso 1 1 calc R U . . .
H2B H -0.1462 0.1680 0.4969 0.065 Uiso 1 1 calc R U . . .
H2C H -0.1725 0.0906 0.5296 0.065 Uiso 1 1 calc R U . . .
O3 O 0.14239(7) 0.29877(4) 0.70038(6) 0.02389(17) Uani 1 1 d . . . . .
C3 C 0.03740(15) 0.05358(7) 0.62356(11) 0.0457(4) Uani 1 1 d . . . . .
H3A H 0.1024 0.0580 0.6782 0.069 Uiso 1 1 calc R U . . .
H3B H 0.0621 0.0339 0.5676 0.069 Uiso 1 1 calc R U . . .
H3C H -0.0189 0.0225 0.6416 0.069 Uiso 1 1 calc R U . . .
C4 C -0.13616(9) 0.32386(6) 0.52045(8) 0.0195(2) Uani 1 1 d . . . . .
C5 C -0.23326(9) 0.35073(6) 0.54825(8) 0.0209(2) Uani 1 1 d . . . . .
C6 C -0.31146(10) 0.38751(6) 0.47889(8) 0.0230(2) Uani 1 1 d . . . . .
H6 H -0.3771 0.4049 0.4971 0.028 Uiso 1 1 calc R U . . .
C7 C -0.29952(9) 0.40046(6) 0.38407(8) 0.0224(2) Uani 1 1 d . . . . .
C8 C -0.20136(10) 0.37583(6) 0.36039(8) 0.0223(2) Uani 1 1 d . . . . .
H8 H -0.1884 0.3851 0.2977 0.027 Uiso 1 1 calc R U . . .
C9 C -0.12145(9) 0.33790(6) 0.42637(8) 0.0206(2) Uani 1 1 d . . . . .
C10 C -0.25054(10) 0.33994(6) 0.65155(8) 0.0247(2) Uani 1 1 d . . . . .
C11 C -0.26238(12) 0.26140(7) 0.67128(10) 0.0350(3) Uani 1 1 d . . . . .
H11A H -0.2697 0.2548 0.7383 0.053 Uiso 1 1 calc R U . . .
H11B H -0.1953 0.2365 0.6612 0.053 Uiso 1 1 calc R U . . .
H11C H -0.3296 0.2429 0.6269 0.053 Uiso 1 1 calc R U . . .
C12 C -0.14958(11) 0.36978(7) 0.72541(9) 0.0328(3) Uani 1 1 d . . . . .
H12A H -0.1420 0.4199 0.7131 0.049 Uiso 1 1 calc R U . . .
H12B H -0.0805 0.3453 0.7192 0.049 Uiso 1 1 calc R U . . .
H12C H -0.1617 0.3632 0.7911 0.049 Uiso 1 1 calc R U . . .
C13 C -0.35738(11) 0.37660(7) 0.66757(10) 0.0333(3) Uani 1 1 d . . . . .
H13A H -0.3525 0.4269 0.6551 0.050 Uiso 1 1 calc R U . . .
H13B H -0.3643 0.3694 0.7346 0.050 Uiso 1 1 calc R U . . .
H13C H -0.4237 0.3570 0.6232 0.050 Uiso 1 1 calc R U . . .
C14 C -0.38894(10) 0.44232(6) 0.31241(8) 0.0249(2) Uani 1 1 d . . . . .
C15 C -0.37251(13) 0.52063(7) 0.33290(11) 0.0400(3) Uani 1 1 d . . . . .
H15A H -0.2971 0.5346 0.3257 0.060 Uiso 1 1 calc R U . . .
H15B H -0.3802 0.5305 0.3992 0.060 Uiso 1 1 calc R U . . .
H15C H -0.4297 0.5470 0.2870 0.060 Uiso 1 1 calc R U . . .
C16 C -0.50806(11) 0.42256(8) 0.32277(12) 0.0424(3) Uani 1 1 d . . . . .
H16A H -0.5180 0.4363 0.3872 0.064 Uiso 1 1 calc R U . . .
H16B H -0.5186 0.3718 0.3147 0.064 Uiso 1 1 calc R U . . .
H16C H -0.5639 0.4469 0.2731 0.064 Uiso 1 1 calc R U . . .
C17 C -0.38171(15) 0.42887(10) 0.20735(10) 0.0530(5) Uani 1 1 d . . . . .
H17A H -0.3880 0.3785 0.1940 0.080 Uiso 1 1 calc R U . . .
H17B H -0.3091 0.4460 0.1970 0.080 Uiso 1 1 calc R U . . .
H17C H -0.4434 0.4535 0.1637 0.080 Uiso 1 1 calc R U . . .
C18 C -0.01832(9) 0.31035(6) 0.39669(8) 0.0211(2) Uani 1 1 d . . . . .
H18A H -0.0128 0.3323 0.3345 0.025 Uiso 1 1 calc R U . . .
H18B H -0.0268 0.2592 0.3859 0.025 Uiso 1 1 calc R U . . .
C19 C 0.09798(10) 0.39838(6) 0.50712(8) 0.0213(2) Uani 1 1 d . . . . .
H19A H 0.1629 0.4019 0.5632 0.026 Uiso 1 1 calc R U . . .
H19B H 0.0289 0.4098 0.5304 0.026 Uiso 1 1 calc R U . . .
C20 C 0.11258(11) 0.45234(6) 0.43159(9) 0.0271(2) Uani 1 1 d . . . . .
H20A H 0.1199 0.4997 0.4610 0.033 Uiso 1 1 calc R U . . .
H20B H 0.0452 0.4521 0.3775 0.033 Uiso 1 1 calc R U . . .
C21 C 0.21765(11) 0.43558(6) 0.39297(9) 0.0275(3) Uani 1 1 d . . . . .
H21A H 0.2234 0.4689 0.3405 0.033 Uiso 1 1 calc R U . . .
H21B H 0.2858 0.4410 0.4456 0.033 Uiso 1 1 calc R U . . .
C22 C 0.21174(10) 0.36082(6) 0.35404(8) 0.0238(2) Uani 1 1 d . . . . .
H22A H 0.2843 0.3492 0.3367 0.029 Uiso 1 1 calc R U . . .
H22B H 0.1517 0.3582 0.2942 0.029 Uiso 1 1 calc R U . . .
C23 C 0.18775(9) 0.30641(6) 0.42619(8) 0.0202(2) Uani 1 1 d . . . . .
H23 H 0.1680 0.2618 0.3892 0.024 Uiso 1 1 calc R U . . .
C24 C 0.28857(10) 0.29040(6) 0.50799(8) 0.0223(2) Uani 1 1 d . . . . .
H24A H 0.3525 0.2723 0.4821 0.027 Uiso 1 1 calc R U . . .
H24B H 0.3135 0.3330 0.5468 0.027 Uiso 1 1 calc R U . . .
C25 C 0.32910(10) 0.21746(6) 0.65760(8) 0.0256(2) Uani 1 1 d . . . . .
H25A H 0.4038 0.2084 0.6427 0.031 Uiso 1 1 calc R U . . .
H25B H 0.3034 0.1735 0.6830 0.031 Uiso 1 1 calc R U . . .
C26 C 0.34191(10) 0.27308(6) 0.73504(8) 0.0243(2) Uani 1 1 d . . . . .
C27 C 0.44812(11) 0.28547(7) 0.79416(9) 0.0300(3) Uani 1 1 d . . . . .
H27 H 0.5115 0.2610 0.7815 0.036 Uiso 1 1 calc R U . . .
C28 C 0.46417(11) 0.33242(8) 0.87105(9) 0.0346(3) Uani 1 1 d . . . . .
C29 C 0.36991(12) 0.36835(7) 0.88646(9) 0.0323(3) Uani 1 1 d . . . . .
H29 H 0.3793 0.4010 0.9384 0.039 Uiso 1 1 calc R U . . .
C30 C 0.26259(11) 0.35836(6) 0.82886(8) 0.0268(2) Uani 1 1 d . . . . .
C31 C 0.24763(10) 0.30941(6) 0.75237(8) 0.0225(2) Uani 1 1 d . . . . .
C32 C 0.58017(13) 0.34537(11) 0.93346(11) 0.0528(4) Uani 1 1 d . . . . .
H32A H 0.6135 0.3868 0.9097 0.079 Uiso 1 1 calc R U . . .
H32B H 0.6282 0.3045 0.9307 0.079 Uiso 1 1 calc R U . . .
H32C H 0.5741 0.3533 1.0006 0.079 Uiso 1 1 calc R U . . .
C33 C 0.16253(12) 0.39887(7) 0.84573(10) 0.0349(3) Uani 1 1 d . . . . .
H33A H 0.1872 0.4321 0.8990 0.052 Uiso 1 1 calc R U . . .
H33B H 0.1073 0.3664 0.8625 0.052 Uiso 1 1 calc R U . . .
H33C H 0.1278 0.4245 0.7867 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7417(8) . ?
Al1 O3 1.7645(8) . ?
Al1 O2 1.7954(8) . ?
Al1 N1 2.0625(9) . ?
Al1 N2 2.1124(10) . ?
O1 C1 1.4071(14) . ?
N1 C19 1.5039(13) . ?
N1 C23 1.5040(13) . ?
N1 C18 1.5065(14) . ?
C1 C2 1.5109(18) . ?
C1 C3 1.5229(19) . ?
C1 H1 1.0000 . ?
O2 C4 1.3330(13) . ?
N2 C24 1.4700(14) . ?
N2 C25 1.4779(15) . ?
N2 H2 0.884(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C31 1.3424(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.4064(15) . ?
C4 C5 1.4177(15) . ?
C5 C6 1.3955(16) . ?
C5 C10 1.5345(15) . ?
C6 C7 1.4017(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3885(16) . ?
C7 C14 1.5365(15) . ?
C8 C9 1.3923(16) . ?
C8 H8 0.9500 . ?
C9 C18 1.5000(15) . ?
C10 C13 1.5336(16) . ?
C10 C12 1.5348(18) . ?
C10 C11 1.5371(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5269(17) . ?
C14 C17 1.5291(18) . ?
C14 C16 1.5321(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5216(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5273(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5253(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5278(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5193(15) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5084(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.3944(17) . ?
C26 C31 1.4049(17) . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 C32 1.5092(19) . ?
C29 C30 1.3898(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.4104(16) . ?
C30 C33 1.5023(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O1 Al1 O3 120.53(4) . . ?
O1 Al1 O2 101.56(4) . . ?
O3 Al1 O2 96.11(4) . . ?
O1 Al1 N1 122.62(4) . . ?
O3 Al1 N1 113.74(4) . . ?
O2 Al1 N1 89.51(4) . . ?
O1 Al1 N2 82.12(4) . . ?
O3 Al1 N2 90.60(4) . . ?
O2 Al1 N2 169.20(4) . . ?
N1 Al1 N2 80.03(4) . . ?
C1 O1 Al1 129.72(8) . . ?
C19 N1 C23 110.72(8) . . ?
C19 N1 C18 112.81(8) . . ?
C23 N1 C18 108.63(8) . . ?
C19 N1 Al1 107.19(6) . . ?
C23 N1 Al1 111.26(6) . . ?
C18 N1 Al1 106.15(6) . . ?
O1 C1 C2 111.22(11) . . ?
O1 C1 C3 107.80(11) . . ?
C2 C1 C3 111.11(11) . . ?
O1 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C4 O2 Al1 136.09(7) . . ?
C24 N2 C25 115.26(9) . . ?
C24 N2 Al1 111.71(7) . . ?
C25 N2 Al1 113.75(7) . . ?
C24 N2 H2 109.0(10) . . ?
C25 N2 H2 106.1(10) . . ?
Al1 N2 H2 99.6(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 O3 Al1 134.54(7) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C9 119.65(10) . . ?
O2 C4 C5 121.71(10) . . ?
C9 C4 C5 118.63(10) . . ?
C6 C5 C4 117.76(10) . . ?
C6 C5 C10 121.51(10) . . ?
C4 C5 C10 120.72(10) . . ?
C5 C6 C7 124.33(10) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C8 C7 C6 116.43(10) . . ?
C8 C7 C14 122.44(10) . . ?
C6 C7 C14 121.08(10) . . ?
C7 C8 C9 121.53(10) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 121.24(10) . . ?
C8 C9 C18 119.75(10) . . ?
C4 C9 C18 119.00(10) . . ?
C13 C10 C5 112.08(10) . . ?
C13 C10 C12 107.77(10) . . ?
C5 C10 C12 110.03(9) . . ?
C13 C10 C11 107.60(10) . . ?
C5 C10 C11 109.96(10) . . ?
C12 C10 C11 109.32(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C17 108.40(12) . . ?
C15 C14 C16 108.03(11) . . ?
C17 C14 C16 107.94(12) . . ?
C15 C14 C7 109.85(10) . . ?
C17 C14 C7 111.76(10) . . ?
C16 C14 C7 110.74(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 N1 113.29(9) . . ?
C9 C18 H18A 108.9 . . ?
N1 C18 H18A 108.9 . . ?
C9 C18 H18B 108.9 . . ?
N1 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N1 C19 C20 113.94(9) . . ?
N1 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N1 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 110.14(10) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 110.36(10) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 113.30(9) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N1 C23 C24 107.99(8) . . ?
N1 C23 C22 114.22(9) . . ?
C24 C23 C22 113.92(9) . . ?
N1 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C22 C23 H23 106.7 . . ?
N2 C24 C23 105.09(9) . . ?
N2 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
N2 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
N2 C25 C26 113.23(9) . . ?
N2 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C31 119.55(11) . . ?
C27 C26 C25 119.29(11) . . ?
C31 C26 C25 121.04(11) . . ?
C28 C27 C26 122.09(12) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 117.47(12) . . ?
C27 C28 C32 121.07(14) . . ?
C29 C28 C32 121.44(13) . . ?
C30 C29 C28 122.55(12) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 119.13(12) . . ?
C29 C30 C33 121.53(11) . . ?
C31 C30 C33 119.33(11) . . ?
O3 C31 C26 122.93(10) . . ?
O3 C31 C30 117.86(10) . . ?
C26 C31 C30 119.20(11) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O3 Al1 O1 C1 80.80(11) . . . . ?
O2 Al1 O1 C1 -23.48(10) . . . . ?
N1 Al1 O1 C1 -120.40(10) . . . . ?
N2 Al1 O1 C1 166.83(10) . . . . ?
Al1 O1 C1 C2 85.55(13) . . . . ?
Al1 O1 C1 C3 -152.41(9) . . . . ?
O1 Al1 O2 C4 -114.08(10) . . . . ?
O3 Al1 O2 C4 123.01(10) . . . . ?
N1 Al1 O2 C4 9.18(11) . . . . ?
N2 Al1 O2 C4 -5.1(3) . . . . ?
O1 Al1 O3 C31 81.53(11) . . . . ?
O2 Al1 O3 C31 -171.19(10) . . . . ?
N1 Al1 O3 C31 -79.04(11) . . . . ?
N2 Al1 O3 C31 0.33(11) . . . . ?
Al1 O2 C4 C9 14.58(16) . . . . ?
Al1 O2 C4 C5 -164.18(8) . . . . ?
O2 C4 C5 C6 -178.76(10) . . . . ?
C9 C4 C5 C6 2.47(15) . . . . ?
O2 C4 C5 C10 1.70(16) . . . . ?
C9 C4 C5 C10 -177.07(10) . . . . ?
C4 C5 C6 C7 -0.95(17) . . . . ?
C10 C5 C6 C7 178.59(11) . . . . ?
C5 C6 C7 C8 -1.52(17) . . . . ?
C5 C6 C7 C14 -179.18(10) . . . . ?
C6 C7 C8 C9 2.47(16) . . . . ?
C14 C7 C8 C9 -179.90(10) . . . . ?
C7 C8 C9 C4 -0.98(17) . . . . ?
C7 C8 C9 C18 178.09(10) . . . . ?
O2 C4 C9 C8 179.61(10) . . . . ?
C5 C4 C9 C8 -1.59(16) . . . . ?
O2 C4 C9 C18 0.54(15) . . . . ?
C5 C4 C9 C18 179.34(10) . . . . ?
C6 C5 C10 C13 -2.68(16) . . . . ?
C4 C5 C10 C13 176.85(10) . . . . ?
C6 C5 C10 C12 -122.57(12) . . . . ?
C4 C5 C10 C12 56.95(14) . . . . ?
C6 C5 C10 C11 116.96(12) . . . . ?
C4 C5 C10 C11 -63.52(14) . . . . ?
C8 C7 C14 C15 -98.08(13) . . . . ?
C6 C7 C14 C15 79.44(14) . . . . ?
C8 C7 C14 C17 22.29(17) . . . . ?
C6 C7 C14 C17 -160.19(13) . . . . ?
C8 C7 C14 C16 142.67(12) . . . . ?
C6 C7 C14 C16 -39.81(15) . . . . ?
C8 C9 C18 N1 133.44(10) . . . . ?
C4 C9 C18 N1 -47.47(14) . . . . ?
C19 N1 C18 C9 -46.74(12) . . . . ?
C23 N1 C18 C9 -169.88(9) . . . . ?
Al1 N1 C18 C9 70.37(9) . . . . ?
C23 N1 C19 C20 53.46(12) . . . . ?
C18 N1 C19 C20 -68.52(12) . . . . ?
Al1 N1 C19 C20 174.99(8) . . . . ?
N1 C19 C20 C21 -57.64(13) . . . . ?
C19 C20 C21 C22 55.15(13) . . . . ?
C20 C21 C22 C23 -51.97(13) . . . . ?
C19 N1 C23 C24 79.27(10) . . . . ?
C18 N1 C23 C24 -156.33(9) . . . . ?
Al1 N1 C23 C24 -39.83(10) . . . . ?
C19 N1 C23 C22 -48.56(12) . . . . ?
C18 N1 C23 C22 75.83(11) . . . . ?
Al1 N1 C23 C22 -167.66(7) . . . . ?
C21 C22 C23 N1 49.46(13) . . . . ?
C21 C22 C23 C24 -75.28(12) . . . . ?
C25 N2 C24 C23 -174.37(9) . . . . ?
Al1 N2 C24 C23 -42.51(10) . . . . ?
N1 C23 C24 N2 52.82(11) . . . . ?
C22 C23 C24 N2 -179.16(9) . . . . ?
C24 N2 C25 C26 73.40(12) . . . . ?
Al1 N2 C25 C26 -57.49(11) . . . . ?
N2 C25 C26 C27 -142.29(11) . . . . ?
N2 C25 C26 C31 41.67(15) . . . . ?
C31 C26 C27 C28 0.68(18) . . . . ?
C25 C26 C27 C28 -175.42(11) . . . . ?
C26 C27 C28 C29 -1.24(18) . . . . ?
C26 C27 C28 C32 -179.48(13) . . . . ?
C27 C28 C29 C30 0.51(19) . . . . ?
C32 C28 C29 C30 178.74(13) . . . . ?
C28 C29 C30 C31 0.76(18) . . . . ?
C28 C29 C30 C33 -178.74(12) . . . . ?
Al1 O3 C31 C26 -17.63(17) . . . . ?
Al1 O3 C31 C30 163.73(8) . . . . ?
C27 C26 C31 O3 -178.00(10) . . . . ?
C25 C26 C31 O3 -1.97(16) . . . . ?
C27 C26 C31 C30 0.63(16) . . . . ?
C25 C26 C31 C30 176.66(10) . . . . ?
C29 C30 C31 O3 177.38(10) . . . . ?
C33 C30 C31 O3 -3.11(16) . . . . ?
C29 C30 C31 C26 -1.32(16) . . . . ?
C33 C30 C31 C26 178.19(11) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_Al3Me
_database_code_depnum_ccdc_archive 'CCDC 1491353'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H61 Al N2 O2'
_chemical_formula_sum            'C38 H61 Al N2 O2'
_chemical_formula_weight         604.86

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.8779(12)
_cell_length_b                   13.00200(10)
_cell_length_c                   20.8532(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.2288(8)
_cell_angle_gamma                90
_cell_volume                     3724.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14955
_cell_measurement_theta_min      3.4540
_cell_measurement_theta_max      69.9610

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_T_min  0.96939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.917
_oxdiff_exptl_absorpt_empirical_full_max 1.161
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            26907
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         70.124
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7072
_reflns_number_gt                6449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
rotational disorder in one t-Bu group in the ratio 1:1.
All atoms in the disorder were refined with ADP restraints due 
to their proximity to one another. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+1.1691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7072
_refine_ls_number_parameters     432
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.04974(2) 1.00625(3) 0.27339(2) 0.02020(10) Uani 1 1 d . . . . .
O1 O 0.03229(6) 0.90452(7) 0.32639(4) 0.02499(19) Uani 1 1 d . . . . .
N1 N -0.11613(7) 1.01316(8) 0.25095(5) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.06050(10) 1.15088(10) 0.30282(7) 0.0322(3) Uani 1 1 d . . . . .
H1A H 0.0375 1.1568 0.3450 0.048 Uiso 1 1 calc R U . . .
H1B H 0.0207 1.1947 0.2712 0.048 Uiso 1 1 calc R U . . .
H1C H 0.1287 1.1728 0.3069 0.048 Uiso 1 1 calc R U . . .
O2 O 0.17543(6) 0.97106(7) 0.27403(4) 0.02750(19) Uani 1 1 d . . . . .
N2 N 0.03076(7) 0.99593(8) 0.17280(5) 0.0228(2) Uani 1 1 d . . . . .
C2 C -0.03920(9) 0.87458(9) 0.35917(6) 0.0225(2) Uani 1 1 d . . . . .
C3 C -0.01954(9) 0.84341(9) 0.42448(6) 0.0237(2) Uani 1 1 d . . . . .
C4 C -0.09745(10) 0.80513(10) 0.45299(6) 0.0282(3) Uani 1 1 d . . . . .
H4 H -0.0849 0.7837 0.4969 0.034 Uiso 1 1 calc R U . . .
C5 C -0.19241(10) 0.79648(11) 0.42094(7) 0.0321(3) Uani 1 1 d . . . . .
C6 C -0.20978(9) 0.83203(10) 0.35748(7) 0.0303(3) Uani 1 1 d . . . . .
H6 H -0.2741 0.8300 0.3346 0.036 Uiso 1 1 calc R U . . .
C7 C -0.13484(9) 0.87041(9) 0.32686(6) 0.0252(2) Uani 1 1 d . . . . .
C8 C 0.08419(9) 0.84800(9) 0.46174(6) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.12734(10) 0.95664(10) 0.46047(7) 0.0327(3) Uani 1 1 d . . . . .
H9A H 0.1315 0.9764 0.4156 0.049 Uiso 1 1 calc R U . . .
H9B H 0.1926 0.9574 0.4857 0.049 Uiso 1 1 calc R U . . .
H9C H 0.0855 1.0054 0.4794 0.049 Uiso 1 1 calc R U . . .
C10 C 0.14865(10) 0.77174(10) 0.43108(7) 0.0323(3) Uani 1 1 d . . . . .
H10A H 0.1246 0.7016 0.4357 0.048 Uiso 1 1 calc R U . . .
H10B H 0.2158 0.7770 0.4530 0.048 Uiso 1 1 calc R U . . .
H10C H 0.1466 0.7879 0.3850 0.048 Uiso 1 1 calc R U . . .
C11 C 0.08692(11) 0.81901(13) 0.53317(7) 0.0388(3) Uani 1 1 d . . . . .
H11A H 0.0456 0.8665 0.5536 0.058 Uiso 1 1 calc R U . . .
H11B H 0.1540 0.8234 0.5553 0.058 Uiso 1 1 calc R U . . .
H11C H 0.0629 0.7486 0.5363 0.058 Uiso 1 1 calc R U . . .
C12 C -0.27510(11) 0.75274(13) 0.45486(8) 0.0425(4) Uani 1 1 d . . . . .
C13 C -0.3385(11) 0.6852(10) 0.4104(8) 0.072(4) Uani 0.5 1 d . U P A 1
H13A H -0.3612 0.7225 0.3702 0.108 Uiso 0.5 1 calc R U P A 1
H13B H -0.3947 0.6641 0.4309 0.108 Uiso 0.5 1 calc R U P A 1
H13C H -0.3019 0.6242 0.4005 0.108 Uiso 0.5 1 calc R U P A 1
C14 C -0.3391(7) 0.8476(10) 0.4731(6) 0.063(2) Uani 0.5 1 d . U P A 1
H14A H -0.2987 0.8934 0.5031 0.095 Uiso 0.5 1 calc R U P A 1
H14B H -0.3936 0.8220 0.4937 0.095 Uiso 0.5 1 calc R U P A 1
H14C H -0.3644 0.8855 0.4336 0.095 Uiso 0.5 1 calc R U P A 1
C15 C -0.2354(8) 0.7076(9) 0.5212(5) 0.123(4) Uani 0.5 1 d . U P A 1
H15A H -0.2083 0.7630 0.5502 0.185 Uiso 0.5 1 calc R U P A 1
H15B H -0.1842 0.6575 0.5163 0.185 Uiso 0.5 1 calc R U P A 1
H15C H -0.2882 0.6735 0.5396 0.185 Uiso 0.5 1 calc R U P A 1
C13A C -0.3548(12) 0.7002(12) 0.4076(7) 0.073(4) Uani 0.5 1 d . U P A 2
H13D H -0.3251 0.6499 0.3814 0.110 Uiso 0.5 1 calc R U P A 2
H13E H -0.3899 0.7520 0.3791 0.110 Uiso 0.5 1 calc R U P A 2
H13F H -0.4004 0.6651 0.4320 0.110 Uiso 0.5 1 calc R U P A 2
C14A C -0.3166(8) 0.8335(9) 0.4890(7) 0.094(4) Uani 0.5 1 d . U P A 2
H14D H -0.3713 0.8061 0.5087 0.141 Uiso 0.5 1 calc R U P A 2
H14E H -0.3398 0.8886 0.4587 0.141 Uiso 0.5 1 calc R U P A 2
H14F H -0.2671 0.8607 0.5230 0.141 Uiso 0.5 1 calc R U P A 2
C15A C -0.2375(6) 0.6657(5) 0.5020(4) 0.0588(15) Uani 0.5 1 d . U P A 2
H15D H -0.2095 0.6109 0.4781 0.088 Uiso 0.5 1 calc R U P A 2
H15E H -0.2916 0.6379 0.5221 0.088 Uiso 0.5 1 calc R U P A 2
H15F H -0.1874 0.6928 0.5356 0.088 Uiso 0.5 1 calc R U P A 2
C16 C -0.15189(9) 0.90542(9) 0.25762(6) 0.0258(3) Uani 1 1 d . . . . .
H16A H -0.1177 0.8586 0.2310 0.031 Uiso 1 1 calc R U . . .
H16B H -0.2224 0.9022 0.2412 0.031 Uiso 1 1 calc R U . . .
C17 C -0.16563(10) 1.08530(10) 0.29130(7) 0.0309(3) Uani 1 1 d . . . . .
H17A H -0.1356 1.1542 0.2899 0.037 Uiso 1 1 calc R U . . .
H17B H -0.1546 1.0614 0.3368 0.037 Uiso 1 1 calc R U . . .
C18 C -0.27470(11) 1.09464(12) 0.26940(8) 0.0399(3) Uani 1 1 d . . . . .
H18A H -0.3022 1.1469 0.2962 0.048 Uiso 1 1 calc R U . . .
H18B H -0.3065 1.0280 0.2758 0.048 Uiso 1 1 calc R U . . .
C19 C -0.29614(11) 1.12546(13) 0.19806(9) 0.0439(4) Uani 1 1 d . . . . .
H19A H -0.2756 1.1976 0.1932 0.053 Uiso 1 1 calc R U . . .
H19B H -0.3671 1.1213 0.1835 0.053 Uiso 1 1 calc R U . . .
C20 C -0.24304(10) 1.05591(12) 0.15536(7) 0.0351(3) Uani 1 1 d . . . . .
H20A H -0.2716 0.9860 0.1538 0.042 Uiso 1 1 calc R U . . .
H20B H -0.2508 1.0834 0.1107 0.042 Uiso 1 1 calc R U . . .
C21 C -0.13514(9) 1.05069(10) 0.18276(6) 0.0264(3) Uani 1 1 d . . . . .
H21 H -0.1101 1.1229 0.1833 0.032 Uiso 1 1 calc R U . . .
C22 C -0.07315(9) 0.98875(10) 0.14293(6) 0.0271(3) Uani 1 1 d . . . . .
H22A H -0.0943 0.9160 0.1413 0.033 Uiso 1 1 calc R U . . .
H22B H -0.0808 1.0156 0.0981 0.033 Uiso 1 1 calc R U . . .
C23 C 0.07472(10) 1.08933(10) 0.14717(7) 0.0301(3) Uani 1 1 d . . . . .
H23A H 0.0765 1.0809 0.1007 0.045 Uiso 1 1 calc R U . . .
H23B H 0.1411 1.0986 0.1697 0.045 Uiso 1 1 calc R U . . .
H23C H 0.0354 1.1498 0.1543 0.045 Uiso 1 1 calc R U . . .
C24 C 0.08364(9) 0.90237(10) 0.15396(6) 0.0267(3) Uani 1 1 d . . . . .
H24A H 0.0663 0.8911 0.1068 0.032 Uiso 1 1 calc R U . . .
H24B H 0.0610 0.8418 0.1764 0.032 Uiso 1 1 calc R U . . .
C25 C 0.19257(9) 0.90914(9) 0.16977(6) 0.0253(2) Uani 1 1 d . . . . .
C26 C 0.25120(9) 0.88177(10) 0.12371(6) 0.0285(3) Uani 1 1 d . . . . .
H26 H 0.2216 0.8604 0.0819 0.034 Uiso 1 1 calc R U . . .
C27 C 0.35226(9) 0.88494(10) 0.13746(7) 0.0293(3) Uani 1 1 d . . . . .
C28 C 0.39174(9) 0.91837(11) 0.19920(7) 0.0308(3) Uani 1 1 d . . . . .
H28 H 0.4606 0.9211 0.2094 0.037 Uiso 1 1 calc R U . . .
C29 C 0.33631(9) 0.94817(10) 0.24706(6) 0.0284(3) Uani 1 1 d . . . . .
C30 C 0.23369(9) 0.94310(9) 0.23181(6) 0.0244(2) Uani 1 1 d . . . . .
C31 C 0.41578(10) 0.85046(12) 0.08677(7) 0.0347(3) Uani 1 1 d . . . . .
C32 C 0.38207(13) 0.90168(14) 0.02122(8) 0.0465(4) Uani 1 1 d . . . . .
H32A H 0.3137 0.8844 0.0068 0.070 Uiso 1 1 calc R U . . .
H32B H 0.4220 0.8770 -0.0107 0.070 Uiso 1 1 calc R U . . .
H32C H 0.3889 0.9765 0.0257 0.070 Uiso 1 1 calc R U . . .
C33 C 0.52318(12) 0.87652(18) 0.10701(10) 0.0586(5) Uani 1 1 d . . . . .
H33A H 0.5303 0.9508 0.1142 0.088 Uiso 1 1 calc R U . . .
H33B H 0.5605 0.8556 0.0727 0.088 Uiso 1 1 calc R U . . .
H33C H 0.5477 0.8399 0.1471 0.088 Uiso 1 1 calc R U . . .
C34 C 0.40607(12) 0.73344(13) 0.07825(8) 0.0449(4) Uani 1 1 d . . . . .
H34A H 0.4279 0.6995 0.1197 0.067 Uiso 1 1 calc R U . . .
H34B H 0.4463 0.7104 0.0460 0.067 Uiso 1 1 calc R U . . .
H34C H 0.3378 0.7158 0.0635 0.067 Uiso 1 1 calc R U . . .
C35 C 0.38480(10) 0.98692(12) 0.31343(7) 0.0349(3) Uani 1 1 d . . . . .
C36 C 0.49627(11) 0.98764(15) 0.31892(9) 0.0464(4) Uani 1 1 d . . . . .
H36A H 0.5162 1.0341 0.2862 0.070 Uiso 1 1 calc R U . . .
H36B H 0.5195 0.9180 0.3118 0.070 Uiso 1 1 calc R U . . .
H36C H 0.5243 1.0113 0.3622 0.070 Uiso 1 1 calc R U . . .
C37 C 0.35262(12) 1.09788(14) 0.32362(9) 0.0489(4) Uani 1 1 d . . . . .
H37A H 0.3849 1.1231 0.3655 0.073 Uiso 1 1 calc R U . . .
H37B H 0.2819 1.0998 0.3229 0.073 Uiso 1 1 calc R U . . .
H37C H 0.3705 1.1416 0.2889 0.073 Uiso 1 1 calc R U . . .
C38 C 0.35730(12) 0.91759(16) 0.36741(8) 0.0480(4) Uani 1 1 d . . . . .
H38A H 0.3851 0.9457 0.4096 0.072 Uiso 1 1 calc R U . . .
H38B H 0.3830 0.8482 0.3626 0.072 Uiso 1 1 calc R U . . .
H38C H 0.2863 0.9145 0.3645 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7625(9) . ?
Al1 O2 1.8015(9) . ?
Al1 C1 1.9770(13) . ?
Al1 N2 2.0807(11) . ?
Al1 N1 2.2842(11) . ?
O1 C2 1.3407(15) . ?
N1 C21 1.4908(15) . ?
N1 C17 1.4917(16) . ?
N1 C16 1.4992(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C30 1.3285(15) . ?
N2 C22 1.4897(15) . ?
N2 C23 1.4919(16) . ?
N2 C24 1.5018(15) . ?
C2 C7 1.4010(17) . ?
C2 C3 1.4095(17) . ?
C3 C4 1.3979(17) . ?
C3 C8 1.5360(17) . ?
C4 C5 1.3942(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C12 1.5406(18) . ?
C6 C7 1.3888(18) . ?
C6 H6 0.9500 . ?
C7 C16 1.5001(17) . ?
C8 C11 1.5317(18) . ?
C8 C10 1.5349(17) . ?
C8 C9 1.5360(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14A 1.435(14) . ?
C12 C13 1.474(14) . ?
C12 C15 1.531(11) . ?
C12 C13A 1.533(15) . ?
C12 C15A 1.540(7) . ?
C12 C14 1.597(12) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5220(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5260(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5110(17) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.5031(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.3909(18) . ?
C25 C30 1.4082(18) . ?
C26 C27 1.3913(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(2) . ?
C27 C31 1.5369(18) . ?
C28 C29 1.3991(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.4156(17) . ?
C29 C35 1.5348(19) . ?
C31 C33 1.528(2) . ?
C31 C32 1.532(2) . ?
C31 C34 1.535(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.532(2) . ?
C35 C37 1.534(2) . ?
C35 C36 1.5348(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 91.40(4) . . ?
O1 Al1 C1 122.02(5) . . ?
O2 Al1 C1 102.08(5) . . ?
O1 Al1 N2 125.08(4) . . ?
O2 Al1 N2 88.50(4) . . ?
C1 Al1 N2 111.55(5) . . ?
O1 Al1 N1 86.16(4) . . ?
O2 Al1 N1 163.29(4) . . ?
C1 Al1 N1 93.17(5) . . ?
N2 Al1 N1 79.49(4) . . ?
C2 O1 Al1 135.71(8) . . ?
C21 N1 C17 107.42(10) . . ?
C21 N1 C16 112.24(10) . . ?
C17 N1 C16 110.48(10) . . ?
C21 N1 Al1 104.11(7) . . ?
C17 N1 Al1 116.18(8) . . ?
C16 N1 Al1 106.36(7) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 O2 Al1 138.16(8) . . ?
C22 N2 C23 108.80(10) . . ?
C22 N2 C24 108.65(9) . . ?
C23 N2 C24 108.99(10) . . ?
C22 N2 Al1 113.63(7) . . ?
C23 N2 Al1 108.02(8) . . ?
C24 N2 Al1 108.66(7) . . ?
O1 C2 C7 119.03(11) . . ?
O1 C2 C3 121.41(11) . . ?
C7 C2 C3 119.51(11) . . ?
C4 C3 C2 117.31(11) . . ?
C4 C3 C8 121.64(11) . . ?
C2 C3 C8 121.02(11) . . ?
C5 C4 C3 124.08(12) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C6 C5 C4 116.93(12) . . ?
C6 C5 C12 121.39(13) . . ?
C4 C5 C12 121.65(13) . . ?
C7 C6 C5 121.20(12) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.87(12) . . ?
C6 C7 C16 121.75(11) . . ?
C2 C7 C16 117.35(11) . . ?
C11 C8 C10 108.14(11) . . ?
C11 C8 C9 106.71(11) . . ?
C10 C8 C9 109.57(11) . . ?
C11 C8 C3 111.92(11) . . ?
C10 C8 C3 108.91(10) . . ?
C9 C8 C3 111.50(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 116.5(7) . . ?
C14A C12 C13A 110.0(8) . . ?
C14A C12 C15A 110.2(6) . . ?
C13A C12 C15A 103.3(6) . . ?
C14A C12 C5 109.7(5) . . ?
C13 C12 C5 110.3(6) . . ?
C15 C12 C5 111.2(4) . . ?
C13A C12 C5 112.7(6) . . ?
C15A C12 C5 110.9(3) . . ?
C13 C12 C14 107.9(8) . . ?
C15 C12 C14 102.8(6) . . ?
C5 C12 C14 107.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N1 C16 C7 111.35(10) . . ?
N1 C16 H16A 109.4 . . ?
C7 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C7 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N1 C17 C18 113.55(11) . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 111.08(12) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.63(12) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 109.69(12) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C22 108.24(10) . . ?
N1 C21 C20 113.70(10) . . ?
C22 C21 C20 115.04(11) . . ?
N1 C21 H21 106.4 . . ?
C22 C21 H21 106.4 . . ?
C20 C21 H21 106.4 . . ?
N2 C22 C21 109.27(10) . . ?
N2 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N2 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 114.14(10) . . ?
N2 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C30 120.96(11) . . ?
C26 C25 C24 120.20(11) . . ?
C30 C25 C24 118.85(11) . . ?
C25 C26 C27 121.48(12) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 116.79(12) . . ?
C26 C27 C31 120.68(12) . . ?
C28 C27 C31 122.52(12) . . ?
C27 C28 C29 124.15(12) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C28 C29 C30 117.72(12) . . ?
C28 C29 C35 121.28(12) . . ?
C30 C29 C35 121.00(12) . . ?
O2 C30 C25 119.32(11) . . ?
O2 C30 C29 121.77(11) . . ?
C25 C30 C29 118.90(11) . . ?
C33 C31 C32 108.14(14) . . ?
C33 C31 C34 108.53(14) . . ?
C32 C31 C34 108.47(13) . . ?
C33 C31 C27 112.22(12) . . ?
C32 C31 C27 110.78(12) . . ?
C34 C31 C27 108.61(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C37 110.08(14) . . ?
C38 C35 C36 107.64(13) . . ?
C37 C35 C36 107.11(13) . . ?
C38 C35 C29 110.25(12) . . ?
C37 C35 C29 109.57(12) . . ?
C36 C35 C29 112.12(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C2 172.01(12) . . . . ?
C1 Al1 O1 C2 66.81(13) . . . . ?
N2 Al1 O1 C2 -98.84(12) . . . . ?
N1 Al1 O1 C2 -24.53(12) . . . . ?
O1 Al1 O2 C30 120.99(13) . . . . ?
C1 Al1 O2 C30 -115.81(13) . . . . ?
N2 Al1 O2 C30 -4.08(13) . . . . ?
N1 Al1 O2 C30 39.7(2) . . . . ?
Al1 O1 C2 C7 47.28(17) . . . . ?
Al1 O1 C2 C3 -135.29(11) . . . . ?
O1 C2 C3 C4 -174.63(11) . . . . ?
C7 C2 C3 C4 2.78(17) . . . . ?
O1 C2 C3 C8 3.26(17) . . . . ?
C7 C2 C3 C8 -179.33(11) . . . . ?
C2 C3 C4 C5 -0.23(19) . . . . ?
C8 C3 C4 C5 -178.11(12) . . . . ?
C3 C4 C5 C6 -2.4(2) . . . . ?
C3 C4 C5 C12 179.47(13) . . . . ?
C4 C5 C6 C7 2.6(2) . . . . ?
C12 C5 C6 C7 -179.33(13) . . . . ?
C5 C6 C7 C2 -0.1(2) . . . . ?
C5 C6 C7 C16 177.72(12) . . . . ?
O1 C2 C7 C6 174.79(11) . . . . ?
C3 C2 C7 C6 -2.68(18) . . . . ?
O1 C2 C7 C16 -3.10(16) . . . . ?
C3 C2 C7 C16 179.42(11) . . . . ?
C4 C3 C8 C11 -6.92(17) . . . . ?
C2 C3 C8 C11 175.28(12) . . . . ?
C4 C3 C8 C10 112.60(13) . . . . ?
C2 C3 C8 C10 -65.20(14) . . . . ?
C4 C3 C8 C9 -126.37(13) . . . . ?
C2 C3 C8 C9 55.83(15) . . . . ?
C6 C5 C12 C14A -91.9(6) . . . . ?
C4 C5 C12 C14A 86.1(6) . . . . ?
C6 C5 C12 C13 42.6(7) . . . . ?
C4 C5 C12 C13 -139.4(7) . . . . ?
C6 C5 C12 C15 173.4(5) . . . . ?
C4 C5 C12 C15 -8.5(5) . . . . ?
C6 C5 C12 C13A 30.9(7) . . . . ?
C4 C5 C12 C13A -151.1(7) . . . . ?
C6 C5 C12 C15A 146.2(3) . . . . ?
C4 C5 C12 C15A -35.8(4) . . . . ?
C6 C5 C12 C14 -74.8(5) . . . . ?
C4 C5 C12 C14 103.2(4) . . . . ?
C21 N1 C16 C7 -178.23(10) . . . . ?
C17 N1 C16 C7 -58.37(13) . . . . ?
Al1 N1 C16 C7 68.53(10) . . . . ?
C6 C7 C16 N1 126.09(13) . . . . ?
C2 C7 C16 N1 -56.04(14) . . . . ?
C21 N1 C17 C18 57.92(14) . . . . ?
C16 N1 C17 C18 -64.80(14) . . . . ?
Al1 N1 C17 C18 173.96(9) . . . . ?
N1 C17 C18 C19 -55.33(16) . . . . ?
C17 C18 C19 C20 50.97(18) . . . . ?
C18 C19 C20 C21 -51.55(16) . . . . ?
C17 N1 C21 C22 171.36(10) . . . . ?
C16 N1 C21 C22 -67.01(12) . . . . ?
Al1 N1 C21 C22 47.61(10) . . . . ?
C17 N1 C21 C20 -59.49(14) . . . . ?
C16 N1 C21 C20 62.14(14) . . . . ?
Al1 N1 C21 C20 176.76(9) . . . . ?
C19 C20 C21 N1 57.53(15) . . . . ?
C19 C20 C21 C22 -176.86(11) . . . . ?
C23 N2 C22 C21 -86.85(12) . . . . ?
C24 N2 C22 C21 154.61(10) . . . . ?
Al1 N2 C22 C21 33.52(12) . . . . ?
N1 C21 C22 N2 -55.32(13) . . . . ?
C20 C21 C22 N2 176.29(10) . . . . ?
C22 N2 C24 C25 168.63(10) . . . . ?
C23 N2 C24 C25 50.21(14) . . . . ?
Al1 N2 C24 C25 -67.28(11) . . . . ?
N2 C24 C25 C26 -133.04(12) . . . . ?
N2 C24 C25 C30 47.23(16) . . . . ?
C30 C25 C26 C27 1.3(2) . . . . ?
C24 C25 C26 C27 -178.47(12) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C25 C26 C27 C31 177.65(13) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C31 C27 C28 C29 -178.54(13) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C27 C28 C29 C35 -178.34(13) . . . . ?
Al1 O2 C30 C25 -16.9(2) . . . . ?
Al1 O2 C30 C29 162.04(10) . . . . ?
C26 C25 C30 O2 178.33(12) . . . . ?
C24 C25 C30 O2 -1.93(18) . . . . ?
C26 C25 C30 C29 -0.59(19) . . . . ?
C24 C25 C30 C29 179.14(11) . . . . ?
C28 C29 C30 O2 -179.19(12) . . . . ?
C35 C29 C30 O2 -0.28(19) . . . . ?
C28 C29 C30 C25 -0.29(18) . . . . ?
C35 C29 C30 C25 178.62(12) . . . . ?
C26 C27 C31 C33 170.50(15) . . . . ?
C28 C27 C31 C33 -11.0(2) . . . . ?
C26 C27 C31 C32 49.52(18) . . . . ?
C28 C27 C31 C32 -131.95(15) . . . . ?
C26 C27 C31 C34 -69.51(17) . . . . ?
C28 C27 C31 C34 109.02(16) . . . . ?
C28 C29 C35 C38 -120.05(15) . . . . ?
C30 C29 C35 C38 61.08(17) . . . . ?
C28 C29 C35 C37 118.65(15) . . . . ?
C30 C29 C35 C37 -60.22(17) . . . . ?
C28 C29 C35 C36 -0.1(2) . . . . ?
C30 C29 C35 C36 -179.01(13) . . . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_Al4OBn
_database_code_depnum_ccdc_archive 'CCDC 1491354'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H61 Al N2 O3'
_chemical_formula_weight         680.91

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'
O O 0.0492 0.0322 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9794(3)
_cell_length_b                   14.2923(4)
_cell_length_c                   15.1168(5)
_cell_angle_alpha                115.692(3)
_cell_angle_beta                 100.605(3)
_cell_angle_gamma                102.864(2)
_cell_volume                     1974.85(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13810
_cell_measurement_theta_min      3.5600
_cell_measurement_theta_max      73.1650

_exptl_crystal_description       tabloid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_T_min  0.92989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.890
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            22254
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.424
_diffrn_reflns_theta_max         73.466
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7902
_reflns_number_gt                7273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
potential disorder involving atoms C19-C21 in the ratio 90:10.
However, it would lead to over refinement and thus was not applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.8303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7902
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.07569(3) 0.03387(3) 0.33436(3) 0.01654(9) Uani 1 1 d . . . . .
O1 O -0.08745(9) 0.02776(7) 0.31153(8) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.16702(8) 0.03513(7) 0.25049(7) 0.01948(18) Uani 1 1 d . . . . .
O3 O 0.15133(9) 0.18160(7) 0.42709(7) 0.02030(18) Uani 1 1 d . . . . .
N1 N 0.00345(10) -0.14280(8) 0.25296(8) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.14827(10) 0.00365(8) 0.44425(8) 0.0198(2) Uani 1 1 d . . . . .
C1 C -0.14164(13) 0.10426(12) 0.30296(12) 0.0283(3) Uani 1 1 d . . . . .
H1A H -0.1514 0.0964 0.2334 0.034 Uiso 1 1 calc R U . . .
H1B H -0.0817 0.1801 0.3552 0.034 Uiso 1 1 calc R U . . .
C2 C -0.27425(13) 0.08626(11) 0.31927(11) 0.0244(3) Uani 1 1 d . . . . .
C3 C -0.29653(14) 0.16555(12) 0.40280(11) 0.0312(3) Uani 1 1 d . . . . .
H3 H -0.2275 0.2338 0.4500 0.037 Uiso 1 1 calc R U . . .
C4 C -0.41863(17) 0.14604(15) 0.41797(13) 0.0405(4) Uani 1 1 d . . . . .
H4 H -0.4327 0.2006 0.4754 0.049 Uiso 1 1 calc R U . . .
C5 C -0.51949(15) 0.04723(15) 0.34947(14) 0.0405(4) Uani 1 1 d . . . . .
H5 H -0.6028 0.0336 0.3601 0.049 Uiso 1 1 calc R U . . .
C6 C -0.49925(14) -0.03197(13) 0.26537(14) 0.0368(3) Uani 1 1 d . . . . .
H6 H -0.5689 -0.0996 0.2178 0.044 Uiso 1 1 calc R U . . .
C7 C -0.37728(14) -0.01233(12) 0.25076(12) 0.0299(3) Uani 1 1 d . . . . .
H7 H -0.3638 -0.0671 0.1930 0.036 Uiso 1 1 calc R U . . .
C8 C 0.17614(11) -0.04222(10) 0.16280(9) 0.0176(2) Uani 1 1 d . . . . .
C9 C 0.21648(12) -0.01549(10) 0.09061(9) 0.0191(2) Uani 1 1 d . . . . .
C10 C 0.22534(12) -0.10051(11) 0.00239(10) 0.0218(2) Uani 1 1 d . . . . .
H10 H 0.2527 -0.0829 -0.0463 0.026 Uiso 1 1 calc R U . . .
C11 C 0.19639(13) -0.20958(10) -0.01839(10) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.15853(13) -0.23279(10) 0.05479(10) 0.0214(2) Uani 1 1 d . . . . .
H12 H 0.1386 -0.3060 0.0436 0.026 Uiso 1 1 calc R U . . .
C13 C 0.14918(12) -0.15117(10) 0.14400(9) 0.0191(2) Uani 1 1 d . . . . .
C14 C 0.25239(13) 0.10347(10) 0.10918(10) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.37041(13) 0.17993(11) 0.20885(11) 0.0265(3) Uani 1 1 d . . . . .
H15A H 0.4446 0.1527 0.2030 0.040 Uiso 1 1 calc R U . . .
H15B H 0.3455 0.1809 0.2682 0.040 Uiso 1 1 calc R U . . .
H15C H 0.3963 0.2549 0.2188 0.040 Uiso 1 1 calc R U . . .
C16 C 0.13361(14) 0.14318(11) 0.11722(11) 0.0271(3) Uani 1 1 d . . . . .
H16A H 0.1599 0.2207 0.1342 0.041 Uiso 1 1 calc R U . . .
H16B H 0.1030 0.1361 0.1717 0.041 Uiso 1 1 calc R U . . .
H16C H 0.0623 0.0980 0.0509 0.041 Uiso 1 1 calc R U . . .
C17 C 0.29290(17) 0.11246(12) 0.02024(12) 0.0329(3) Uani 1 1 d . . . . .
H17A H 0.3707 0.0904 0.0145 0.049 Uiso 1 1 calc R U . . .
H17B H 0.3137 0.1889 0.0344 0.049 Uiso 1 1 calc R U . . .
H17C H 0.2201 0.0638 -0.0449 0.049 Uiso 1 1 calc R U . . .
C18 C 0.20832(16) -0.30073(11) -0.11571(11) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.2127(3) -0.26885(17) -0.19887(16) 0.0743(8) Uani 1 1 d . . . . .
H19A H 0.2148 -0.3309 -0.2608 0.111 Uiso 1 1 calc R U . . .
H19B H 0.2918 -0.2046 -0.1732 0.111 Uiso 1 1 calc R U . . .
H19C H 0.1341 -0.2504 -0.2164 0.111 Uiso 1 1 calc R U . . .
C20 C 0.0919(2) -0.40703(15) -0.16167(14) 0.0514(5) Uani 1 1 d . . . . .
H20A H 0.0095 -0.3928 -0.1774 0.077 Uiso 1 1 calc R U . . .
H20B H 0.0926 -0.4335 -0.1117 0.077 Uiso 1 1 calc R U . . .
H20C H 0.0986 -0.4632 -0.2254 0.077 Uiso 1 1 calc R U . . .
C21 C 0.33604(19) -0.32279(15) -0.08501(16) 0.0488(4) Uani 1 1 d . . . . .
H21A H 0.3456 -0.3799 -0.1467 0.073 Uiso 1 1 calc R U . . .
H21B H 0.3323 -0.3479 -0.0343 0.073 Uiso 1 1 calc R U . . .
H21C H 0.4117 -0.2546 -0.0545 0.073 Uiso 1 1 calc R U . . .
C22 C 0.11495(12) -0.17825(10) 0.22394(9) 0.0201(2) Uani 1 1 d . . . . .
H22A H 0.0907 -0.2589 0.1965 0.024 Uiso 1 1 calc R U . . .
H22B H 0.1933 -0.1411 0.2866 0.024 Uiso 1 1 calc R U . . .
C23 C -0.11690(13) -0.19542(11) 0.16072(10) 0.0245(3) Uani 1 1 d . . . . .
H23A H -0.0935 -0.1818 0.1061 0.029 Uiso 1 1 calc R U . . .
H23B H -0.1829 -0.1601 0.1804 0.029 Uiso 1 1 calc R U . . .
C24 C -0.17886(14) -0.31979(11) 0.11660(11) 0.0305(3) Uani 1 1 d . . . . .
H24A H -0.2606 -0.3492 0.0583 0.037 Uiso 1 1 calc R U . . .
H24B H -0.1171 -0.3568 0.0897 0.037 Uiso 1 1 calc R U . . .
C25 C -0.21089(15) -0.34504(12) 0.19966(12) 0.0344(3) Uani 1 1 d . . . . .
H25A H -0.2430 -0.4260 0.1714 0.041 Uiso 1 1 calc R U . . .
H25B H -0.2819 -0.3169 0.2196 0.041 Uiso 1 1 calc R U . . .
C26 C -0.08921(15) -0.29148(11) 0.29512(11) 0.0285(3) Uani 1 1 d . . . . .
H26A H -0.1137 -0.3025 0.3506 0.034 Uiso 1 1 calc R U . . .
H26B H -0.0226 -0.3268 0.2776 0.034 Uiso 1 1 calc R U . . .
C27 C -0.03117(13) -0.16841(10) 0.33325(10) 0.0226(3) Uani 1 1 d . . . . .
H27 H -0.1006 -0.1359 0.3521 0.027 Uiso 1 1 calc R U . . .
C28 C 0.08910(13) -0.10748(10) 0.42973(10) 0.0230(3) Uani 1 1 d . . . . .
H28A H 0.0631 -0.1019 0.4907 0.028 Uiso 1 1 calc R U . . .
H28B H 0.1531 -0.1472 0.4209 0.028 Uiso 1 1 calc R U . . .
C29 C 0.25263(13) 0.07076(10) 0.52295(9) 0.0213(2) Uani 1 1 d . . . . .
H29 H 0.2893 0.0429 0.5641 0.026 Uiso 1 1 calc R U . . .
C30 C 0.31795(13) 0.18415(10) 0.55344(9) 0.0212(2) Uani 1 1 d . . . . .
C31 C 0.26085(12) 0.23748(10) 0.50556(9) 0.0185(2) Uani 1 1 d . . . . .
C32 C 0.32242(13) 0.35391(10) 0.54896(9) 0.0204(2) Uani 1 1 d . . . . .
C33 C 0.43915(13) 0.40657(10) 0.63140(10) 0.0235(3) Uani 1 1 d . . . . .
H33 H 0.4813 0.4835 0.6588 0.028 Uiso 1 1 calc R U . . .
C34 C 0.49960(13) 0.35410(11) 0.67735(10) 0.0247(3) Uani 1 1 d . . . . .
C35 C 0.43564(13) 0.24291(11) 0.63771(10) 0.0242(3) Uani 1 1 d . . . . .
H35 H 0.4718 0.2051 0.6680 0.029 Uiso 1 1 calc R U . . .
C36 C 0.63105(15) 0.41560(12) 0.76588(12) 0.0340(3) Uani 1 1 d . . . . .
C37 C 0.67334(16) 0.54073(12) 0.81209(11) 0.0346(3) Uani 1 1 d . . . . .
H37A H 0.6050 0.5668 0.8380 0.052 Uiso 1 1 calc R U . . .
H37B H 0.6858 0.5598 0.7586 0.052 Uiso 1 1 calc R U . . .
H37C H 0.7563 0.5760 0.8693 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6215(2) 0.38999(17) 0.85293(16) 0.0699(8) Uani 1 1 d . . . . .
H38A H 0.7062 0.4294 0.9087 0.105 Uiso 1 1 calc R U . . .
H38B H 0.5995 0.3103 0.8261 0.105 Uiso 1 1 calc R U . . .
H38C H 0.5526 0.4137 0.8798 0.105 Uiso 1 1 calc R U . . .
C39 C 0.73841(18) 0.37768(16) 0.72180(19) 0.0642(7) Uani 1 1 d . . . . .
H39A H 0.8233 0.4151 0.7774 0.096 Uiso 1 1 calc R U . . .
H39B H 0.7453 0.3963 0.6673 0.096 Uiso 1 1 calc R U . . .
H39C H 0.7147 0.2976 0.6928 0.096 Uiso 1 1 calc R U . . .
C40 C 0.25887(13) 0.41915(10) 0.50804(10) 0.0224(3) Uani 1 1 d . . . . .
C41 C 0.12593(14) 0.41360(12) 0.52805(12) 0.0303(3) Uani 1 1 d . . . . .
H41A H 0.0828 0.4515 0.4987 0.045 Uiso 1 1 calc R U . . .
H41B H 0.1406 0.4495 0.6028 0.045 Uiso 1 1 calc R U . . .
H41C H 0.0695 0.3362 0.4954 0.045 Uiso 1 1 calc R U . . .
C42 C 0.34442(15) 0.54196(11) 0.56225(12) 0.0311(3) Uani 1 1 d . . . . .
H42A H 0.2992 0.5803 0.5349 0.047 Uiso 1 1 calc R U . . .
H42B H 0.4294 0.5484 0.5494 0.047 Uiso 1 1 calc R U . . .
H42C H 0.3591 0.5753 0.6370 0.047 Uiso 1 1 calc R U . . .
C43 C 0.23692(15) 0.37156(12) 0.39155(10) 0.0286(3) Uani 1 1 d . . . . .
H43A H 0.1774 0.2946 0.3541 0.043 Uiso 1 1 calc R U . . .
H43B H 0.3216 0.3746 0.3787 0.043 Uiso 1 1 calc R U . . .
H43C H 0.1977 0.4150 0.3675 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7354(9) . ?
Al1 O2 1.7586(9) . ?
Al1 O3 1.8268(9) . ?
Al1 N2 1.9670(11) . ?
Al1 N1 2.1387(11) . ?
O1 C1 1.3965(16) . ?
O2 C8 1.3480(14) . ?
O3 C31 1.3102(15) . ?
N1 C23 1.4919(16) . ?
N1 C22 1.4930(15) . ?
N1 C27 1.4981(15) . ?
N2 C29 1.2914(17) . ?
N2 C28 1.4761(15) . ?
C1 C2 1.5058(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.390(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.4047(17) . ?
C8 C9 1.4131(16) . ?
C9 C10 1.4000(17) . ?
C9 C14 1.5402(16) . ?
C10 C11 1.3957(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3902(18) . ?
C11 C18 1.5374(17) . ?
C12 C13 1.3892(17) . ?
C12 H12 0.9500 . ?
C13 C22 1.5032(16) . ?
C14 C16 1.5380(18) . ?
C14 C15 1.5384(18) . ?
C14 C17 1.5384(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 1.516(2) . ?
C18 C20 1.522(2) . ?
C18 C21 1.538(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5277(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5228(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5189(18) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.4375(18) . ?
C29 H29 0.9500 . ?
C30 C35 1.4075(18) . ?
C30 C31 1.4219(17) . ?
C31 C32 1.4303(17) . ?
C32 C33 1.3898(18) . ?
C32 C40 1.5394(16) . ?
C33 C34 1.4103(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3785(19) . ?
C34 C36 1.5333(18) . ?
C35 H35 0.9500 . ?
C36 C38 1.526(2) . ?
C36 C37 1.526(2) . ?
C36 C39 1.545(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.5343(18) . ?
C40 C41 1.5362(18) . ?
C40 C42 1.5395(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O1 Al1 O2 124.60(5) . . ?
O1 Al1 O3 97.50(4) . . ?
O2 Al1 O3 95.29(4) . . ?
O1 Al1 N2 116.50(5) . . ?
O2 Al1 N2 117.41(4) . . ?
O3 Al1 N2 88.94(4) . . ?
O1 Al1 N1 87.48(4) . . ?
O2 Al1 N1 90.77(4) . . ?
O3 Al1 N1 168.01(4) . . ?
N2 Al1 N1 79.08(4) . . ?
C1 O1 Al1 128.77(8) . . ?
C8 O2 Al1 135.07(8) . . ?
C31 O3 Al1 131.06(8) . . ?
C23 N1 C22 111.35(10) . . ?
C23 N1 C27 108.63(10) . . ?
C22 N1 C27 112.69(9) . . ?
C23 N1 Al1 115.16(8) . . ?
C22 N1 Al1 106.55(7) . . ?
C27 N1 Al1 102.22(7) . . ?
C29 N2 C28 117.70(10) . . ?
C29 N2 Al1 124.05(9) . . ?
C28 N2 Al1 117.86(8) . . ?
O1 C1 C2 110.44(11) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C7 C2 C3 118.51(13) . . ?
C7 C2 C1 119.85(13) . . ?
C3 C2 C1 121.63(13) . . ?
C4 C3 C2 120.70(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.93(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.04(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.83(15) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.98(14) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O2 C8 C13 119.50(11) . . ?
O2 C8 C9 121.45(10) . . ?
C13 C8 C9 119.02(11) . . ?
C10 C9 C8 117.72(11) . . ?
C10 C9 C14 120.97(11) . . ?
C8 C9 C14 121.30(11) . . ?
C11 C10 C9 123.93(11) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C12 C11 C10 116.88(11) . . ?
C12 C11 C18 120.56(11) . . ?
C10 C11 C18 122.55(11) . . ?
C13 C12 C11 121.41(11) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 121.03(11) . . ?
C12 C13 C22 119.77(11) . . ?
C8 C13 C22 119.16(11) . . ?
C16 C14 C15 110.50(11) . . ?
C16 C14 C17 107.16(11) . . ?
C15 C14 C17 107.30(11) . . ?
C16 C14 C9 110.47(10) . . ?
C15 C14 C9 109.36(10) . . ?
C17 C14 C9 111.98(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 108.03(17) . . ?
C19 C18 C11 112.35(12) . . ?
C20 C18 C11 110.43(12) . . ?
C19 C18 C21 108.56(16) . . ?
C20 C18 C21 108.73(14) . . ?
C11 C18 C21 108.68(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C13 112.03(10) . . ?
N1 C22 H22A 109.2 . . ?
C13 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
C13 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N1 C23 C24 113.26(11) . . ?
N1 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 110.77(11) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.78(11) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.00(12) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N1 C27 C28 108.21(10) . . ?
N1 C27 C26 113.83(10) . . ?
C28 C27 C26 113.76(11) . . ?
N1 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C26 C27 H27 106.9 . . ?
N2 C28 C27 106.94(10) . . ?
N2 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
N2 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
N2 C29 C30 125.43(11) . . ?
N2 C29 H29 117.3 . . ?
C30 C29 H29 117.3 . . ?
C35 C30 C31 121.05(12) . . ?
C35 C30 C29 117.50(11) . . ?
C31 C30 C29 121.28(11) . . ?
O3 C31 C30 120.32(11) . . ?
O3 C31 C32 121.48(11) . . ?
C30 C31 C32 118.11(11) . . ?
C33 C32 C31 117.74(11) . . ?
C33 C32 C40 121.21(11) . . ?
C31 C32 C40 121.02(11) . . ?
C32 C33 C34 124.75(12) . . ?
C32 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C35 C34 C33 116.70(12) . . ?
C35 C34 C36 120.78(12) . . ?
C33 C34 C36 122.50(12) . . ?
C34 C35 C30 121.51(12) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C38 C36 C37 107.83(14) . . ?
C38 C36 C34 110.34(13) . . ?
C37 C36 C34 112.82(12) . . ?
C38 C36 C39 110.19(18) . . ?
C37 C36 C39 107.64(14) . . ?
C34 C36 C39 107.99(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C41 109.41(11) . . ?
C43 C40 C32 110.92(10) . . ?
C41 C40 C32 109.19(11) . . ?
C43 C40 C42 107.35(11) . . ?
C41 C40 C42 107.46(11) . . ?
C32 C40 C42 112.42(11) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
O2 Al1 O1 C1 -63.39(13) . . . . ?
O3 Al1 O1 C1 38.37(12) . . . . ?
N2 Al1 O1 C1 130.94(11) . . . . ?
N1 Al1 O1 C1 -152.59(12) . . . . ?
O1 Al1 O2 C8 -80.27(12) . . . . ?
O3 Al1 O2 C8 176.83(11) . . . . ?
N2 Al1 O2 C8 85.27(12) . . . . ?
N1 Al1 O2 C8 7.19(11) . . . . ?
O1 Al1 O3 C31 149.48(10) . . . . ?
O2 Al1 O3 C31 -84.55(11) . . . . ?
N2 Al1 O3 C31 32.88(11) . . . . ?
N1 Al1 O3 C31 35.5(3) . . . . ?
Al1 O1 C1 C2 -160.77(9) . . . . ?
O1 C1 C2 C7 -63.22(17) . . . . ?
O1 C1 C2 C3 115.71(14) . . . . ?
C7 C2 C3 C4 0.7(2) . . . . ?
C1 C2 C3 C4 -178.24(13) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C3 C2 C7 C6 -0.5(2) . . . . ?
C1 C2 C7 C6 178.49(13) . . . . ?
Al1 O2 C8 C13 -27.48(17) . . . . ?
Al1 O2 C8 C9 154.61(9) . . . . ?
O2 C8 C9 C10 178.98(11) . . . . ?
C13 C8 C9 C10 1.05(17) . . . . ?
O2 C8 C9 C14 0.25(17) . . . . ?
C13 C8 C9 C14 -177.67(11) . . . . ?
C8 C9 C10 C11 0.21(19) . . . . ?
C14 C9 C10 C11 178.94(12) . . . . ?
C9 C10 C11 C12 -0.96(19) . . . . ?
C9 C10 C11 C18 -179.48(12) . . . . ?
C10 C11 C12 C13 0.43(19) . . . . ?
C18 C11 C12 C13 178.98(12) . . . . ?
C11 C12 C13 C8 0.82(19) . . . . ?
C11 C12 C13 C22 -176.74(12) . . . . ?
O2 C8 C13 C12 -179.54(11) . . . . ?
C9 C8 C13 C12 -1.58(18) . . . . ?
O2 C8 C13 C22 -1.97(17) . . . . ?
C9 C8 C13 C22 176.00(11) . . . . ?
C10 C9 C14 C16 120.82(13) . . . . ?
C8 C9 C14 C16 -60.49(15) . . . . ?
C10 C9 C14 C15 -117.34(13) . . . . ?
C8 C9 C14 C15 61.34(15) . . . . ?
C10 C9 C14 C17 1.46(17) . . . . ?
C8 C9 C14 C17 -179.86(12) . . . . ?
C12 C11 C18 C19 163.97(18) . . . . ?
C10 C11 C18 C19 -17.6(2) . . . . ?
C12 C11 C18 C20 43.30(19) . . . . ?
C10 C11 C18 C20 -138.23(15) . . . . ?
C12 C11 C18 C21 -75.88(17) . . . . ?
C10 C11 C18 C21 102.58(15) . . . . ?
C23 N1 C22 C13 58.11(13) . . . . ?
C27 N1 C22 C13 -179.54(10) . . . . ?
Al1 N1 C22 C13 -68.22(10) . . . . ?
C12 C13 C22 N1 -128.78(12) . . . . ?
C8 C13 C22 N1 53.61(15) . . . . ?
C22 N1 C23 C24 68.77(13) . . . . ?
C27 N1 C23 C24 -55.89(14) . . . . ?
Al1 N1 C23 C24 -169.80(9) . . . . ?
N1 C23 C24 C25 56.05(15) . . . . ?
C23 C24 C25 C26 -53.84(16) . . . . ?
C24 C25 C26 C27 53.81(16) . . . . ?
C23 N1 C27 C28 -175.83(10) . . . . ?
C22 N1 C27 C28 60.31(13) . . . . ?
Al1 N1 C27 C28 -53.68(10) . . . . ?
C23 N1 C27 C26 56.65(14) . . . . ?
C22 N1 C27 C26 -67.22(14) . . . . ?
Al1 N1 C27 C26 178.80(9) . . . . ?
C25 C26 C27 N1 -56.61(15) . . . . ?
C25 C26 C27 C28 178.79(11) . . . . ?
C29 N2 C28 C27 179.66(11) . . . . ?
Al1 N2 C28 C27 -7.27(13) . . . . ?
N1 C27 C28 N2 41.44(13) . . . . ?
C26 C27 C28 N2 169.00(10) . . . . ?
C28 N2 C29 C30 -175.35(11) . . . . ?
Al1 N2 C29 C30 12.04(18) . . . . ?
N2 C29 C30 C35 -176.01(12) . . . . ?
N2 C29 C30 C31 8.7(2) . . . . ?
Al1 O3 C31 C30 -22.61(17) . . . . ?
Al1 O3 C31 C32 160.75(9) . . . . ?
C35 C30 C31 O3 179.91(11) . . . . ?
C29 C30 C31 O3 -4.94(18) . . . . ?
C35 C30 C31 C32 -3.34(18) . . . . ?
C29 C30 C31 C32 171.80(11) . . . . ?
O3 C31 C32 C33 -179.33(11) . . . . ?
C30 C31 C32 C33 3.96(17) . . . . ?
O3 C31 C32 C40 2.72(18) . . . . ?
C30 C31 C32 C40 -173.98(11) . . . . ?
C31 C32 C33 C34 -1.8(2) . . . . ?
C40 C32 C33 C34 176.12(12) . . . . ?
C32 C33 C34 C35 -1.2(2) . . . . ?
C32 C33 C34 C36 177.86(13) . . . . ?
C33 C34 C35 C30 1.9(2) . . . . ?
C36 C34 C35 C30 -177.13(13) . . . . ?
C31 C30 C35 C34 0.3(2) . . . . ?
C29 C30 C35 C34 -174.99(12) . . . . ?
C35 C34 C36 C38 -48.8(2) . . . . ?
C33 C34 C36 C38 132.26(17) . . . . ?
C35 C34 C36 C37 -169.45(13) . . . . ?
C33 C34 C36 C37 11.6(2) . . . . ?
C35 C34 C36 C39 71.72(19) . . . . ?
C33 C34 C36 C39 -107.25(17) . . . . ?
C33 C32 C40 C43 124.87(13) . . . . ?
C31 C32 C40 C43 -57.26(16) . . . . ?
C33 C32 C40 C41 -114.49(13) . . . . ?
C31 C32 C40 C41 63.38(15) . . . . ?
C33 C32 C40 C42 4.66(17) . . . . ?
C31 C32 C40 C42 -177.46(11) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.040

