# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_twm152

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H55 Al N3 O2'
_chemical_formula_weight         720.92

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.6878(3)
_cell_length_b                   11.4342(3)
_cell_length_c                   27.5312(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0890(10)
_cell_angle_gamma                90.00
_cell_volume                     4071.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.84

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7437
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.16
_diffrn_reflns_theta_max         72.18
_reflns_number_total             7437
_reflns_number_gt                5557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Duo'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1028P)²+3.4339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7437
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16311(6) -0.07679(6) -0.35134(3) 0.0198(2) Uani 1 1 d . . .
O1 O 0.14443(15) -0.02982(17) -0.42109(7) 0.0301(5) Uani 1 1 d . . .
O2 O 0.05950(15) 0.04344(17) -0.37362(8) 0.0350(5) Uani 1 1 d . . .
N1 N 0.28774(16) 0.01507(18) -0.31745(8) 0.0204(4) Uani 1 1 d . . .
N2 N 0.20620(16) -0.15678(18) -0.29071(8) 0.0202(4) Uani 1 1 d . . .
N3 N 0.06925(16) -0.21204(18) -0.37067(8) 0.0198(4) Uani 1 1 d . . .
C1 C 0.33724(18) -0.0171(2) -0.26780(10) 0.0193(5) Uani 1 1 d . . .
C2 C 0.29605(19) -0.1196(2) -0.25295(9) 0.0194(5) Uani 1 1 d . . .
C3 C 0.33865(19) -0.1892(2) -0.20992(10) 0.0220(5) Uani 1 1 d . . .
H3A H 0.3991 -0.1660 -0.1846 0.026 Uiso 1 1 calc R . .
C4 C 0.2908(2) -0.2941(2) -0.20463(10) 0.0230(5) Uani 1 1 d . . .
H4A H 0.3191 -0.3403 -0.1756 0.028 Uiso 1 1 calc R . .
C5 C 0.2005(2) -0.3296(2) -0.24285(10) 0.0233(5) Uani 1 1 d . . .
H5A H 0.1688 -0.3995 -0.2394 0.028 Uiso 1 1 calc R . .
C6 C 0.15834(19) -0.2605(2) -0.28590(10) 0.0202(5) Uani 1 1 d . . .
C7 C 0.07490(19) -0.2871(2) -0.33151(10) 0.0202(5) Uani 1 1 d . . .
C8 C 0.32156(19) 0.1173(2) -0.33840(10) 0.0209(5) Uani 1 1 d . . .
C9 C 0.3753(2) 0.1019(2) -0.37385(10) 0.0239(6) Uani 1 1 d . . .
C10 C 0.4083(2) 0.2009(3) -0.39360(11) 0.0279(6) Uani 1 1 d . . .
H10A H 0.4444 0.1919 -0.4167 0.033 Uiso 1 1 calc R . .
C11 C 0.3885(2) 0.3121(2) -0.37955(11) 0.0276(6) Uani 1 1 d . . .
H11A H 0.4115 0.3772 -0.3929 0.033 Uiso 1 1 calc R . .
C12 C 0.3345(2) 0.3259(2) -0.34554(10) 0.0267(6) Uani 1 1 d . . .
H12A H 0.3210 0.4010 -0.3364 0.032 Uiso 1 1 calc R . .
C13 C 0.2997(2) 0.2303(2) -0.32448(10) 0.0233(5) Uani 1 1 d . . .
C14 C 0.4019(2) -0.0174(2) -0.39017(11) 0.0261(6) Uani 1 1 d . . .
H14A H 0.3688 -0.0768 -0.3751 0.031 Uiso 1 1 calc R . .
C15 C 0.5188(2) -0.0403(3) -0.37088(13) 0.0386(7) Uani 1 1 d . . .
H15A H 0.5442 -0.0359 -0.3340 0.058 Uiso 1 1 calc R . .
H15B H 0.5529 0.0175 -0.3849 0.058 Uiso 1 1 calc R . .
H15C H 0.5324 -0.1167 -0.3816 0.058 Uiso 1 1 calc R . .
C16 C 0.3619(3) -0.0327(3) -0.44858(13) 0.0484(9) Uani 1 1 d . . .
H16A H 0.2888 -0.0184 -0.4612 0.073 Uiso 1 1 calc R . .
H16B H 0.3755 -0.1110 -0.4571 0.073 Uiso 1 1 calc R . .
H16C H 0.3963 0.0218 -0.4640 0.073 Uiso 1 1 calc R . .
C17 C 0.2387(2) 0.2536(2) -0.28808(11) 0.0295(6) Uani 1 1 d . . .
H17A H 0.2260 0.1786 -0.2740 0.035 Uiso 1 1 calc R . .
C18 C 0.1344(2) 0.3098(3) -0.31672(13) 0.0375(7) Uani 1 1 d . . .
H18A H 0.0965 0.2602 -0.3447 0.056 Uiso 1 1 calc R . .
H18B H 0.1454 0.3846 -0.3299 0.056 Uiso 1 1 calc R . .
H18C H 0.0957 0.3199 -0.2936 0.056 Uiso 1 1 calc R . .
C19 C 0.3005(3) 0.3315(3) -0.24335(12) 0.0424(8) Uani 1 1 d . . .
H19A H 0.3674 0.2976 -0.2270 0.064 Uiso 1 1 calc R . .
H19B H 0.2643 0.3379 -0.2189 0.064 Uiso 1 1 calc R . .
H19C H 0.3084 0.4078 -0.2561 0.064 Uiso 1 1 calc R . .
C20 C 0.42007(19) 0.0488(2) -0.22927(9) 0.0195(5) Uani 1 1 d . . .
C21 C 0.4090(2) 0.0678(2) -0.18104(10) 0.0232(5) Uani 1 1 d . . .
H21A H 0.3502 0.0410 -0.1747 0.028 Uiso 1 1 calc R . .
C22 C 0.4853(2) 0.1264(2) -0.14251(11) 0.0275(6) Uani 1 1 d . . .
H22A H 0.4771 0.1389 -0.1107 0.033 Uiso 1 1 calc R . .
C23 C 0.5732(2) 0.1659(2) -0.15153(11) 0.0284(6) Uani 1 1 d . . .
H23A H 0.6247 0.2039 -0.1257 0.034 Uiso 1 1 calc R . .
C24 C 0.5845(2) 0.1487(2) -0.19897(11) 0.0270(6) Uani 1 1 d . . .
H24A H 0.6436 0.1757 -0.2050 0.032 Uiso 1 1 calc R . .
C25 C 0.5085(2) 0.0914(2) -0.23795(10) 0.0235(5) Uani 1 1 d . . .
H25A H 0.5166 0.0814 -0.2699 0.028 Uiso 1 1 calc R . .
C26 C 0.00167(19) -0.3825(2) -0.33243(10) 0.0240(6) Uani 1 1 d . . .
C27 C -0.0329(2) -0.3954(2) -0.29002(11) 0.0282(6) Uani 1 1 d . . .
H27A H -0.0112 -0.3424 -0.2630 0.034 Uiso 1 1 calc R . .
C28 C -0.0989(2) -0.4854(3) -0.28771(13) 0.0359(7) Uani 1 1 d . . .
H28A H -0.1195 -0.4933 -0.2589 0.043 Uiso 1 1 calc R . .
C29 C -0.1342(2) -0.5637(3) -0.32794(13) 0.0375(7) Uani 1 1 d . . .
H29A H -0.1782 -0.6245 -0.3264 0.045 Uiso 1 1 calc R . .
C30 C -0.1027(2) -0.5498(3) -0.37067(13) 0.0344(7) Uani 1 1 d . . .
H30A H -0.1269 -0.6014 -0.3981 0.041 Uiso 1 1 calc R . .
C31 C -0.0362(2) -0.4609(2) -0.37331(11) 0.0264(6) Uani 1 1 d . . .
H31A H -0.0164 -0.4532 -0.4024 0.032 Uiso 1 1 calc R . .
C32 C -0.0043(2) -0.2312(2) -0.42092(10) 0.0212(5) Uani 1 1 d . . .
C33 C 0.0331(2) -0.2748(2) -0.45942(10) 0.0235(5) Uani 1 1 d . . .
C34 C -0.0367(2) -0.2929(2) -0.50831(11) 0.0280(6) Uani 1 1 d . . .
H34A H -0.0133 -0.3234 -0.5338 0.034 Uiso 1 1 calc R . .
C35 C -0.1410(2) -0.2664(3) -0.51982(11) 0.0326(7) Uani 1 1 d . . .
H35A H -0.1869 -0.2790 -0.5527 0.039 Uiso 1 1 calc R . .
C36 C -0.1756(2) -0.2214(3) -0.48212(11) 0.0312(6) Uani 1 1 d . . .
H36A H -0.2452 -0.2023 -0.4903 0.037 Uiso 1 1 calc R . .
C37 C -0.1093(2) -0.2034(2) -0.43181(11) 0.0262(6) Uani 1 1 d . . .
C38 C 0.1469(2) -0.3060(2) -0.44817(11) 0.0266(6) Uani 1 1 d . . .
H38A H 0.1871 -0.2554 -0.4200 0.032 Uiso 1 1 calc R . .
C39 C 0.1693(3) -0.4309(3) -0.4298(3) 0.099(2) Uani 1 1 d . . .
H39A H 0.2412 -0.4474 -0.4231 0.148 Uiso 1 1 calc R . .
H39B H 0.1283 -0.4831 -0.4559 0.148 Uiso 1 1 calc R . .
H39C H 0.1524 -0.4414 -0.3989 0.148 Uiso 1 1 calc R . .
C40 C 0.1848(3) -0.2837(6) -0.49263(15) 0.0855(19) Uani 1 1 d . . .
H40A H 0.2589 -0.2879 -0.4812 0.128 Uiso 1 1 calc R . .
H40B H 0.1631 -0.2073 -0.5064 0.128 Uiso 1 1 calc R . .
H40C H 0.1566 -0.3415 -0.5188 0.128 Uiso 1 1 calc R . .
C41 C -0.1543(2) -0.1582(3) -0.39161(12) 0.0336(7) Uani 1 1 d . . .
H41A H -0.0990 -0.1573 -0.3583 0.040 Uiso 1 1 calc R . .
C42 C -0.1961(2) -0.0330(3) -0.40375(13) 0.0424(8) Uani 1 1 d . . .
H42A H -0.1404 0.0189 -0.4028 0.064 Uiso 1 1 calc R . .
H42B H -0.2269 -0.0087 -0.3787 0.064 Uiso 1 1 calc R . .
H42C H -0.2472 -0.0310 -0.4373 0.064 Uiso 1 1 calc R . .
C43 C -0.2402(2) -0.2405(3) -0.38739(14) 0.0444(8) Uani 1 1 d . . .
H43A H -0.2124 -0.3176 -0.3784 0.067 Uiso 1 1 calc R . .
H43B H -0.2950 -0.2431 -0.4198 0.067 Uiso 1 1 calc R . .
H43C H -0.2667 -0.2120 -0.3613 0.067 Uiso 1 1 calc R . .
C44 C 0.0758(2) 0.0384(3) -0.41678(12) 0.0365(7) Uani 1 1 d . . .
H44 H 0.0271 0.0775 -0.4409 0.044 Uiso 1 1 d R . .
C45 C 0.3765(12) -0.196(2) -0.0595(5) 0.232(12) Uani 0.760(10) 1 d P A 1
H45A H 0.3706 -0.2796 -0.0607 0.348 Uiso 0.760(10) 1 calc PR A 1
H45B H 0.3877 -0.1684 -0.0902 0.348 Uiso 0.760(10) 1 calc PR A 1
H45C H 0.3140 -0.1624 -0.0571 0.348 Uiso 0.760(10) 1 calc PR A 1
C46 C 0.4671(6) -0.1602(7) -0.0130(2) 0.082(2) Uani 0.760(10) 1 d P A 1
H46A H 0.4547 -0.1820 0.0186 0.098 Uiso 0.760(10) 1 calc PR A 1
H46B H 0.5303 -0.1975 -0.0136 0.098 Uiso 0.760(10) 1 calc PR A 1
C47 C 0.4737(14) -0.0468(9) -0.0162(4) 0.215(9) Uani 0.760(10) 1 d P . 1
H47A H 0.4020 -0.0222 -0.0267 0.258 Uiso 0.760(10) 1 calc PR A 1
H47B H 0.4942 -0.0368 -0.0465 0.258 Uiso 0.760(10) 1 calc PR A 1
C45A C 0.3745(11) -0.2198(11) -0.0608(6) 0.021(3) Uiso 0.240(10) 1 d P A 2
H45D H 0.3070 -0.2344 -0.0850 0.031 Uiso 0.240(10) 1 calc PR A 2
H45E H 0.3858 -0.2697 -0.0315 0.031 Uiso 0.240(10) 1 calc PR A 2
H45F H 0.4259 -0.2356 -0.0768 0.031 Uiso 0.240(10) 1 calc PR A 2
C46A C 0.3831(16) -0.0784(19) -0.0419(8) 0.065(6) Uiso 0.240(10) 1 d P A 2
H46C H 0.3698 -0.0371 -0.0742 0.078 Uiso 0.240(10) 1 calc PR A 2
H46D H 0.3204 -0.0685 -0.0332 0.078 Uiso 0.240(10) 1 calc PR A 2
C47A C 0.4613(14) 0.007(2) -0.0024(9) 0.057(5) Uiso 0.240(10) 1 d P . 2
H47E H 0.4439 0.0867 -0.0139 0.069 Uiso 0.240(10) 1 calc PR A 2
H47F H 0.4514 -0.0012 0.0307 0.069 Uiso 0.240(10) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.824(2) . ?
Al1 O2 1.926(2) . ?
Al1 O1 1.929(2) . ?
Al1 N1 1.960(2) . ?
Al1 N3 1.969(2) . ?
Al1 C44 2.236(3) . ?
O1 C44 1.256(4) . ?
O2 C44 1.280(4) . ?
N1 C1 1.362(3) . ?
N1 C8 1.445(3) . ?
N2 C6 1.382(3) . ?
N2 C2 1.392(3) . ?
N3 C7 1.360(3) . ?
N3 C32 1.437(3) . ?
C1 C2 1.418(4) . ?
C1 C20 1.480(3) . ?
C2 C3 1.387(4) . ?
C3 C4 1.397(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.427(4) . ?
C7 C26 1.476(4) . ?
C8 C13 1.407(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.517(4) . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9300 . ?
C13 C17 1.522(4) . ?
C14 C16 1.530(4) . ?
C14 C15 1.535(4) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.529(4) . ?
C17 C19 1.530(4) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.396(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.393(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C31 1.399(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.384(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.383(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.383(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C37 1.405(4) . ?
C32 C33 1.410(4) . ?
C33 C34 1.388(4) . ?
C33 C38 1.528(4) . ?
C34 C35 1.390(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.375(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.401(4) . ?
C36 H36A 0.9300 . ?
C37 C41 1.522(4) . ?
C38 C40 1.499(5) . ?
C38 C39 1.512(5) . ?
C38 H38A 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.537(4) . ?
C41 C43 1.539(5) . ?
C41 H41A 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.8929 . ?
C45 C46 1.518(17) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.305(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C47 1.428(13) 3_655 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C45A C46A 1.69(3) . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46A C47A 1.59(3) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C47A C47A 1.04(3) 3_655 ?
C47A H47E 0.9700 . ?
C47A H47F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 O2 129.32(10) . . ?
N2 Al1 O1 161.56(10) . . ?
O2 Al1 O1 68.90(10) . . ?
N2 Al1 N1 82.09(9) . . ?
O2 Al1 N1 101.82(9) . . ?
O1 Al1 N1 97.82(9) . . ?
N2 Al1 N3 80.84(9) . . ?
O2 Al1 N3 97.30(9) . . ?
O1 Al1 N3 95.00(9) . . ?
N1 Al1 N3 159.83(9) . . ?
N2 Al1 C44 163.83(12) . . ?
O2 Al1 C44 34.83(11) . . ?
O1 Al1 C44 34.09(11) . . ?
N1 Al1 C44 102.73(10) . . ?
N3 Al1 C44 96.62(10) . . ?
C44 O1 Al1 86.47(18) . . ?
C44 O2 Al1 85.95(18) . . ?
C1 N1 C8 120.0(2) . . ?
C1 N1 Al1 113.76(17) . . ?
C8 N1 Al1 125.87(16) . . ?
C6 N2 C2 121.4(2) . . ?
C6 N2 Al1 119.76(17) . . ?
C2 N2 Al1 118.22(17) . . ?
C7 N3 C32 120.5(2) . . ?
C7 N3 Al1 114.73(17) . . ?
C32 N3 Al1 124.74(16) . . ?
N1 C1 C2 113.5(2) . . ?
N1 C1 C20 126.5(2) . . ?
C2 C1 C20 119.8(2) . . ?
C3 C2 N2 119.0(2) . . ?
C3 C2 C1 128.7(2) . . ?
N2 C2 C1 112.0(2) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N2 C6 C5 119.6(2) . . ?
N2 C6 C7 111.5(2) . . ?
C5 C6 C7 128.5(2) . . ?
N3 C7 C6 112.6(2) . . ?
N3 C7 C26 126.2(2) . . ?
C6 C7 C26 121.1(2) . . ?
C13 C8 C9 120.6(2) . . ?
C13 C8 N1 120.6(2) . . ?
C9 C8 N1 118.8(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 C14 118.4(2) . . ?
C8 C9 C14 123.2(2) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 118.3(3) . . ?
C12 C13 C17 118.2(2) . . ?
C8 C13 C17 123.5(2) . . ?
C9 C14 C16 112.1(2) . . ?
C9 C14 C15 112.0(2) . . ?
C16 C14 C15 108.6(3) . . ?
C9 C14 H14A 108.0 . . ?
C16 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
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 . . ?
C13 C17 C18 110.8(2) . . ?
C13 C17 C19 110.8(3) . . ?
C18 C17 C19 110.3(2) . . ?
C13 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C19 C17 H17A 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.4(2) . . ?
C25 C20 C1 124.0(2) . . ?
C21 C20 C1 117.6(2) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25A 119.9 . . ?
C20 C25 H25A 119.9 . . ?
C31 C26 C27 117.7(2) . . ?
C31 C26 C7 123.9(2) . . ?
C27 C26 C7 118.4(2) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 118.7(3) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
C37 C32 C33 121.1(2) . . ?
C37 C32 N3 121.1(2) . . ?
C33 C32 N3 117.7(2) . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 C38 119.6(2) . . ?
C32 C33 C38 121.8(2) . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C36 C37 C32 117.6(3) . . ?
C36 C37 C41 118.9(2) . . ?
C32 C37 C41 123.4(2) . . ?
C40 C38 C39 110.3(4) . . ?
C40 C38 C33 113.4(3) . . ?
C39 C38 C33 111.7(2) . . ?
C40 C38 H38A 107.0 . . ?
C39 C38 H38A 107.0 . . ?
C33 C38 H38A 107.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 111.6(3) . . ?
C37 C41 C43 110.4(3) . . ?
C42 C41 C43 110.3(3) . . ?
C37 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C43 C41 H41A 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 O2 118.6(3) . . ?
O1 C44 Al1 59.44(14) . . ?
O2 C44 Al1 59.22(14) . . ?
O1 C44 H44 129.8 . . ?
O2 C44 H44 110.7 . . ?
Al1 C44 H44 165.3 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 105.4(12) . . ?
C47 C46 H46A 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 C47 137.2(18) . 3_655 ?
C46 C47 H47A 102.8 . . ?
C47 C47 H47A 102.8 3_655 . ?
C46 C47 H47B 102.8 . . ?
C47 C47 H47B 102.8 3_655 . ?
H47A C47 H47B 105.0 . . ?
C46A C45A H45D 109.5 . . ?
C46A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C46A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C47A C46A C45A 139.6(16) . . ?
C47A C46A H46C 102.2 . . ?
C45A C46A H46C 102.2 . . ?
C47A C46A H46D 102.2 . . ?
C45A C46A H46D 102.2 . . ?
H46C C46A H46D 104.8 . . ?
C47A C47A C46A 115(3) 3_655 . ?
C47A C47A H47E 108.4 3_655 . ?
C46A C47A H47E 108.4 . . ?
C47A C47A H47F 108.4 3_655 . ?
C46A C47A H47F 108.4 . . ?
H47E C47A H47F 107.5 . . ?

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
N2 Al1 O1 C44 170.4(3) . . . . ?
O2 Al1 O1 C44 -1.49(16) . . . . ?
N1 Al1 O1 C44 -101.19(17) . . . . ?
N3 Al1 O1 C44 94.43(17) . . . . ?
N2 Al1 O2 C44 -175.22(17) . . . . ?
O1 Al1 O2 C44 1.46(16) . . . . ?
N1 Al1 O2 C44 95.37(17) . . . . ?
N3 Al1 O2 C44 -91.11(17) . . . . ?
N2 Al1 N1 C1 -4.54(18) . . . . ?
O2 Al1 N1 C1 124.10(18) . . . . ?
O1 Al1 N1 C1 -165.92(17) . . . . ?
N3 Al1 N1 C1 -37.0(4) . . . . ?
C44 Al1 N1 C1 159.76(18) . . . . ?
N2 Al1 N1 C8 -177.1(2) . . . . ?
O2 Al1 N1 C8 -48.4(2) . . . . ?
O1 Al1 N1 C8 21.5(2) . . . . ?
N3 Al1 N1 C8 150.5(3) . . . . ?
C44 Al1 N1 C8 -12.8(2) . . . . ?
O2 Al1 N2 C6 90.5(2) . . . . ?
O1 Al1 N2 C6 -79.6(4) . . . . ?
N1 Al1 N2 C6 -170.7(2) . . . . ?
N3 Al1 N2 C6 -1.45(18) . . . . ?
C44 Al1 N2 C6 80.7(4) . . . . ?
O2 Al1 N2 C2 -98.4(2) . . . . ?
O1 Al1 N2 C2 91.5(3) . . . . ?
N1 Al1 N2 C2 0.45(18) . . . . ?
N3 Al1 N2 C2 169.66(19) . . . . ?
C44 Al1 N2 C2 -108.2(4) . . . . ?
N2 Al1 N3 C7 5.46(18) . . . . ?
O2 Al1 N3 C7 -123.32(18) . . . . ?
O1 Al1 N3 C7 167.35(17) . . . . ?
N1 Al1 N3 C7 38.0(4) . . . . ?
C44 Al1 N3 C7 -158.41(19) . . . . ?
N2 Al1 N3 C32 -177.4(2) . . . . ?
O2 Al1 N3 C32 53.8(2) . . . . ?
O1 Al1 N3 C32 -15.5(2) . . . . ?
N1 Al1 N3 C32 -144.9(3) . . . . ?
C44 Al1 N3 C32 18.7(2) . . . . ?
C8 N1 C1 C2 -179.4(2) . . . . ?
Al1 N1 C1 C2 7.6(3) . . . . ?
C8 N1 C1 C20 5.8(4) . . . . ?
Al1 N1 C1 C20 -167.19(19) . . . . ?
C6 N2 C2 C3 0.7(4) . . . . ?
Al1 N2 C2 C3 -170.31(19) . . . . ?
C6 N2 C2 C1 174.5(2) . . . . ?
Al1 N2 C2 C1 3.5(3) . . . . ?
N1 C1 C2 C3 165.9(3) . . . . ?
C20 C1 C2 C3 -18.9(4) . . . . ?
N1 C1 C2 N2 -7.1(3) . . . . ?
C20 C1 C2 N2 168.0(2) . . . . ?
N2 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 -173.4(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 N2 C6 C5 -0.3(4) . . . . ?
Al1 N2 C6 C5 170.51(19) . . . . ?
C2 N2 C6 C7 -173.4(2) . . . . ?
Al1 N2 C6 C7 -2.5(3) . . . . ?
C4 C5 C6 N2 0.1(4) . . . . ?
C4 C5 C6 C7 171.8(2) . . . . ?
C32 N3 C7 C6 174.6(2) . . . . ?
Al1 N3 C7 C6 -8.2(3) . . . . ?
C32 N3 C7 C26 -9.2(4) . . . . ?
Al1 N3 C7 C26 168.1(2) . . . . ?
N2 C6 C7 N3 6.9(3) . . . . ?
C5 C6 C7 N3 -165.4(2) . . . . ?
N2 C6 C7 C26 -169.6(2) . . . . ?
C5 C6 C7 C26 18.1(4) . . . . ?
C1 N1 C8 C13 -74.4(3) . . . . ?
Al1 N1 C8 C13 97.7(3) . . . . ?
C1 N1 C8 C9 106.7(3) . . . . ?
Al1 N1 C8 C9 -81.1(3) . . . . ?
C13 C8 C9 C10 1.6(4) . . . . ?
N1 C8 C9 C10 -179.5(2) . . . . ?
C13 C8 C9 C14 179.6(2) . . . . ?
N1 C8 C9 C14 -1.6(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C14 C9 C10 C11 -178.7(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C11 C12 C13 C17 -178.8(2) . . . . ?
C9 C8 C13 C12 -1.6(4) . . . . ?
N1 C8 C13 C12 179.6(2) . . . . ?
C9 C8 C13 C17 177.7(2) . . . . ?
N1 C8 C13 C17 -1.1(4) . . . . ?
C10 C9 C14 C16 -56.9(3) . . . . ?
C8 C9 C14 C16 125.2(3) . . . . ?
C10 C9 C14 C15 65.4(3) . . . . ?
C8 C9 C14 C15 -112.5(3) . . . . ?
C12 C13 C17 C18 67.0(3) . . . . ?
C8 C13 C17 C18 -112.3(3) . . . . ?
C12 C13 C17 C19 -55.8(3) . . . . ?
C8 C13 C17 C19 125.0(3) . . . . ?
N1 C1 C20 C25 -50.5(4) . . . . ?
C2 C1 C20 C25 135.0(3) . . . . ?
N1 C1 C20 C21 130.3(3) . . . . ?
C2 C1 C20 C21 -44.2(3) . . . . ?
C25 C20 C21 C22 -0.9(4) . . . . ?
C1 C20 C21 C22 178.3(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C1 C20 C25 C24 -177.6(2) . . . . ?
N3 C7 C26 C31 45.1(4) . . . . ?
C6 C7 C26 C31 -138.9(3) . . . . ?
N3 C7 C26 C27 -134.5(3) . . . . ?
C6 C7 C26 C27 41.5(3) . . . . ?
C31 C26 C27 C28 2.6(4) . . . . ?
C7 C26 C27 C28 -177.8(2) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C27 C26 C31 C30 -2.0(4) . . . . ?
C7 C26 C31 C30 178.4(3) . . . . ?
C7 N3 C32 C37 77.4(3) . . . . ?
Al1 N3 C32 C37 -99.5(3) . . . . ?
C7 N3 C32 C33 -104.9(3) . . . . ?
Al1 N3 C32 C33 78.1(3) . . . . ?
C37 C32 C33 C34 -1.8(4) . . . . ?
N3 C32 C33 C34 -179.5(2) . . . . ?
C37 C32 C33 C38 -179.7(2) . . . . ?
N3 C32 C33 C38 2.6(4) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C38 C33 C34 C35 179.5(3) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 -1.3(5) . . . . ?
C35 C36 C37 C32 1.1(4) . . . . ?
C35 C36 C37 C41 -177.3(3) . . . . ?
C33 C32 C37 C36 0.5(4) . . . . ?
N3 C32 C37 C36 178.1(2) . . . . ?
C33 C32 C37 C41 178.8(3) . . . . ?
N3 C32 C37 C41 -3.6(4) . . . . ?
C34 C33 C38 C40 35.4(4) . . . . ?
C32 C33 C38 C40 -146.7(4) . . . . ?
C34 C33 C38 C39 -90.0(4) . . . . ?
C32 C33 C38 C39 87.9(4) . . . . ?
C36 C37 C41 C42 -66.0(3) . . . . ?
C32 C37 C41 C42 115.7(3) . . . . ?
C36 C37 C41 C43 57.0(4) . . . . ?
C32 C37 C41 C43 -121.3(3) . . . . ?
Al1 O1 C44 O2 2.4(3) . . . . ?
Al1 O2 C44 O1 -2.4(3) . . . . ?
N2 Al1 C44 O1 -169.0(3) . . . . ?
O2 Al1 C44 O1 177.6(3) . . . . ?
N1 Al1 C44 O1 85.12(17) . . . . ?
N3 Al1 C44 O1 -89.15(16) . . . . ?
N2 Al1 C44 O2 13.4(5) . . . . ?
O1 Al1 C44 O2 -177.6(3) . . . . ?
N1 Al1 C44 O2 -92.45(17) . . . . ?
N3 Al1 C44 O2 93.28(16) . . . . ?
C45 C46 C47 C47 168(2) . . . 3_655 ?
C45A C46A C47A C47A 37(4) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        72.18
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 994956'
