# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Al2 B7 In N6 O16'
_chemical_formula_weight         708.81

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'
B B 0.0090 0.0039 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   16.107(8)
_cell_length_b                   16.107(8)
_cell_length_c                   19.012(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4932(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2278
_cell_measurement_theta_min      2.7954
_cell_measurement_theta_max      29.2877

_exptl_crystal_description       'quadrangular prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    9.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7763
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.06
_diffrn_reflns_theta_max         81.19
_reflns_number_total             1354
_reflns_number_gt                1012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 During the refinement, bond (DFIX and SADI) restaints are placed on Al2 and B3 atoms.   The isor command was used to restain O4A and O4B with ADP problem. The command 'shel    999 0.78' is used to omit the weak reflection above 90 degree. The commands 'EXYZ' and  'EADP' are used to restain Al2 and B2 to share atomic position and have the same Ueq   value.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+95.3848P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000022(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1354
_refine_ls_number_parameters     138
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.061
_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
In In 0.0000 0.2500 0.1250 0.0468(3) Uani 1 4 d S . .
Al1 Al 0.0000 0.7500 0.1250 0.0456(9) Uani 1 4 d S . .
B1 B 0.1350(6) 0.6536(6) 0.0718(6) 0.056(2) Uani 1 1 d . . .
B3 B 0.2219(11) 0.5653(11) 0.1353(11) 0.078(8) Uani 0.50 1 d PD . .
Al2 Al 0.2500 0.5614(4) 0.0000 0.0608(14) Uani 0.50 2 d SPD . .
B2 B 0.2500 0.5614(4) 0.0000 0.0608(14) Uani 0.50 2 d SP . .
O1 O 0.0709(3) 0.7075(3) 0.0679(3) 0.0552(13) Uani 1 1 d . . .
O2 O 0.1599(4) 0.6239(4) 0.1356(4) 0.086(2) Uani 1 1 d . . .
H2E H 0.1964 0.5866 0.1292 0.128 Uiso 0.50 1 d PR . .
O3 O 0.1717(4) 0.6279(4) 0.0116(3) 0.0790(19) Uani 1 1 d D . .
O4A O 0.2644(12) 0.5329(11) 0.0794(7) 0.082(5) Uani 0.50 1 d PDU . .
O4B O 0.2692(12) 0.4988(14) 0.0531(8) 0.098(6) Uani 0.50 1 d PU . .
N2 N 0.1022(12) 0.2817(12) 0.2074(8) 0.080(6) Uani 0.50 1 d P . .
H2A H 0.1110 0.2389 0.2369 0.096 Uiso 0.50 1 d PR . .
H2B H 0.0856 0.3258 0.2329 0.096 Uiso 0.50 1 d PR . .
C3 C 0.0183(12) 0.4331(12) 0.1013(15) 0.064(6) Uani 0.50 1 d P . .
H3A H -0.0020 0.4869 0.0880 0.076 Uiso 0.50 1 d PR . .
H3B H 0.0543 0.4407 0.1410 0.076 Uiso 0.50 1 d PR . .
C2 C 0.0663(18) 0.3941(16) 0.0441(10) 0.066(7) Uani 0.50 1 d P . .
H2C H 0.1142 0.4285 0.0367 0.079 Uiso 0.50 1 d PR . .
H2D H 0.0337 0.3950 0.0019 0.079 Uiso 0.50 1 d PR . .
N1 N 0.0965(8) 0.3086(8) 0.0616(6) 0.046(3) Uani 0.50 1 d P . .
H1A H 0.0996 0.2813 0.0204 0.055 Uiso 0.50 1 d PR . .
C1 C 0.1763(11) 0.3045(15) 0.0956(11) 0.078(6) Uani 0.50 1 d P . .
H1B H 0.2088 0.3504 0.0787 0.093 Uiso 0.50 1 d PR . .
H1C H 0.2032 0.2546 0.0799 0.093 Uiso 0.50 1 d PR . .
N3 N -0.0495(8) 0.3792(7) 0.1220(8) 0.055(3) Uani 0.50 1 d P . .
H3C H -0.0669 0.3936 0.1653 0.066 Uiso 0.50 1 d PR . .
H3D H -0.0921 0.3843 0.0917 0.066 Uiso 0.50 1 d PR . .
C4 C 0.1720(19) 0.318(2) 0.1735(15) 0.102(15) Uani 0.50 1 d P . .
H4B H 0.2140 0.2796 0.1881 0.122 Uiso 0.50 1 d PR . .
H4C H 0.1897 0.3724 0.1879 0.122 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In 0.0351(3) 0.0351(3) 0.0702(6) 0.000 0.000 -0.0071(4)
Al1 0.0444(12) 0.0444(12) 0.048(2) 0.000 0.000 0.000
B1 0.045(5) 0.050(5) 0.072(6) -0.002(5) -0.012(5) 0.000(4)
B3 0.055(11) 0.057(11) 0.12(2) 0.059(14) -0.037(13) -0.014(9)
Al2 0.041(3) 0.073(4) 0.069(3) 0.000 -0.009(3) 0.000
B2 0.041(3) 0.073(4) 0.069(3) 0.000 -0.009(3) 0.000
O1 0.050(3) 0.063(3) 0.053(3) 0.000(3) -0.001(2) 0.015(3)
O2 0.072(4) 0.087(5) 0.098(5) 0.019(4) -0.023(4) 0.018(4)
O3 0.059(3) 0.097(5) 0.081(4) -0.022(4) 0.002(3) 0.024(3)
O4A 0.071(9) 0.095(10) 0.078(10) -0.018(8) -0.010(8) 0.000(8)
O4B 0.078(10) 0.157(15) 0.060(8) -0.004(10) -0.003(8) -0.042(11)
N2 0.080(12) 0.107(15) 0.052(9) 0.019(9) -0.007(8) -0.054(11)
C3 0.067(14) 0.023(7) 0.101(18) 0.008(9) 0.009(12) 0.003(9)
C2 0.082(17) 0.083(18) 0.031(10) 0.001(10) 0.006(11) -0.028(13)
N1 0.051(7) 0.055(7) 0.032(6) 0.005(5) 0.006(5) -0.023(6)
C1 0.042(10) 0.106(16) 0.085(14) 0.005(13) 0.015(10) -0.020(10)
N3 0.055(7) 0.044(7) 0.067(8) 0.005(7) -0.012(7) -0.003(6)
C4 0.08(2) 0.14(3) 0.08(2) 0.07(2) -0.062(19) -0.08(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
In N1 2.181(10) 10_454 ?
In N1 2.181(10) 15_444 ?
In N1 2.181(10) 8 ?
In N1 2.181(10) . ?
In N3 2.229(12) 8 ?
In N3 2.229(12) . ?
In N3 2.229(12) 10_454 ?
In N3 2.229(12) 15_444 ?
In N2 2.329(17) 10_454 ?
In N2 2.329(17) 8 ?
In N2 2.329(17) . ?
In N2 2.329(17) 15_444 ?
Al1 O1 1.718(5) 10_464 ?
Al1 O1 1.718(5) 27_465 ?
Al1 O1 1.718(5) 20_666 ?
Al1 O1 1.718(5) . ?
B1 O1 1.350(10) . ?
B1 O3 1.353(11) . ?
B1 O2 1.364(11) . ?
B3 O4A 1.368(18) 1 ?
B3 O4A 1.368(18) . ?
B3 O2 1.375(19) . ?
B3 O4A 1.44(2) 15_444 ?
B3 O4B 1.45(2) 15_444 ?
Al2 O4B 1.46(2) 5 ?
Al2 O4B 1.46(2) . ?
Al2 O4A 1.595(14) 5 ?
Al2 O4A 1.595(14) . ?
Al2 O4A 1.595(14) 1 ?
Al2 O3 1.669(7) . ?
Al2 O3 1.669(7) 5 ?
O4A O4A 0.00(6) 1 ?
O4A O4B 0.75(2) . ?
O4A B3 1.44(2) 15_444 ?
O4A O4A 1.78(3) 15_444 ?
O4B O4A 0.75(2) 1 ?
O4B B3 1.45(2) 15_444 ?
N2 C2 0.88(2) 15_444 ?
N2 N1 1.31(2) 15_444 ?
N2 C4 1.42(3) . ?
N2 C3 1.73(3) 15_444 ?
C3 C4 0.95(4) 15_444 ?
C3 C1 1.17(3) 15_444 ?
C3 N3 1.45(2) . ?
C3 C2 1.47(3) . ?
C3 N2 1.73(3) 15_444 ?
C2 C4 0.76(3) 15_444 ?
C2 N2 0.88(2) 15_444 ?
C2 N1 1.50(3) . ?
N1 N2 1.31(2) 15_444 ?
N1 C1 1.44(2) . ?
N1 C4 1.90(4) 15_444 ?
C1 C3 1.17(3) 15_444 ?
C1 C4 1.50(3) . ?
C1 N3 1.94(2) 15_444 ?
N3 N3 1.82(2) 8 ?
N3 C1 1.94(2) 15_444 ?
C4 C2 0.76(3) 15_444 ?
C4 C3 0.95(4) 15_444 ?
C4 N1 1.90(4) 15_444 ?

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
N1 In N1 157.2(7) 10_454 15_444 ?
N1 In N1 71.9(6) 10_454 8 ?
N1 In N1 112.9(6) 15_444 8 ?
N1 In N1 112.9(6) 10_454 . ?
N1 In N1 71.9(6) 15_444 . ?
N1 In N1 157.2(7) 8 . ?
N1 In N3 60.3(5) 10_454 8 ?
N1 In N3 97.7(5) 15_444 8 ?
N1 In N3 80.6(5) 8 8 ?
N1 In N3 121.6(5) . 8 ?
N1 In N3 97.7(5) 10_454 . ?
N1 In N3 60.3(5) 15_444 . ?
N1 In N3 121.6(5) 8 . ?
N1 In N3 80.6(5) . . ?
N3 In N3 48.1(6) 8 . ?
N1 In N3 80.6(5) 10_454 10_454 ?
N1 In N3 121.6(5) 15_444 10_454 ?
N1 In N3 60.3(5) 8 10_454 ?
N1 In N3 97.7(5) . 10_454 ?
N3 In N3 132.0(6) 8 10_454 ?
N3 In N3 177.1(7) . 10_454 ?
N1 In N3 121.6(5) 10_454 15_444 ?
N1 In N3 80.6(5) 15_444 15_444 ?
N1 In N3 97.7(5) 8 15_444 ?
N1 In N3 60.3(5) . 15_444 ?
N3 In N3 177.1(7) 8 15_444 ?
N3 In N3 132.0(6) . 15_444 ?
N3 In N3 48.1(6) 10_454 15_444 ?
N1 In N2 76.9(5) 10_454 10_454 ?
N1 In N2 95.2(5) 15_444 10_454 ?
N1 In N2 33.5(6) 8 10_454 ?
N1 In N2 165.9(6) . 10_454 ?
N3 In N2 53.2(6) 8 10_454 ?
N3 In N2 88.2(6) . 10_454 ?
N3 In N2 93.8(6) 10_454 10_454 ?
N3 In N2 124.3(6) 15_444 10_454 ?
N1 In N2 33.5(6) 10_454 8 ?
N1 In N2 165.9(6) 15_444 8 ?
N1 In N2 76.9(5) 8 8 ?
N1 In N2 95.2(5) . 8 ?
N3 In N2 93.8(6) 8 8 ?
N3 In N2 124.3(6) . 8 ?
N3 In N2 53.2(6) 10_454 8 ?
N3 In N2 88.2(6) 15_444 8 ?
N2 In N2 98.2(8) 10_454 8 ?
N1 In N2 165.9(6) 10_454 . ?
N1 In N2 33.5(6) 15_444 . ?
N1 In N2 95.2(5) 8 . ?
N1 In N2 76.9(5) . . ?
N3 In N2 124.3(6) 8 . ?
N3 In N2 93.8(6) . . ?
N3 In N2 88.2(6) 10_454 . ?
N3 In N2 53.2(6) 15_444 . ?
N2 In N2 95.4(8) 10_454 . ?
N2 In N2 139.7(11) 8 . ?
N1 In N2 95.2(5) 10_454 15_444 ?
N1 In N2 76.9(5) 15_444 15_444 ?
N1 In N2 165.9(6) 8 15_444 ?
N1 In N2 33.5(6) . 15_444 ?
N3 In N2 88.2(6) 8 15_444 ?
N3 In N2 53.2(6) . 15_444 ?
N3 In N2 124.3(6) 10_454 15_444 ?
N3 In N2 93.8(6) 15_444 15_444 ?
N2 In N2 139.7(11) 10_454 15_444 ?
N2 In N2 95.4(8) 8 15_444 ?
N2 In N2 98.2(8) . 15_444 ?
O1 Al1 O1 113.52(18) 10_464 27_465 ?
O1 Al1 O1 113.52(18) 10_464 20_666 ?
O1 Al1 O1 101.7(3) 27_465 20_666 ?
O1 Al1 O1 101.7(3) 10_464 . ?
O1 Al1 O1 113.52(18) 27_465 . ?
O1 Al1 O1 113.52(18) 20_666 . ?
O1 B1 O3 119.0(8) . . ?
O1 B1 O2 119.9(9) . . ?
O3 B1 O2 121.0(8) . . ?
O4A B3 O4A 0.0(15) 1 . ?
O4A B3 O2 128.9(17) 1 . ?
O4A B3 O2 128.9(17) . . ?
O4A B3 O4A 78.7(15) 1 15_444 ?
O4A B3 O4A 78.7(15) . 15_444 ?
O2 B3 O4A 152(2) . 15_444 ?
O4A B3 O4B 106.4(17) 1 15_444 ?
O4A B3 O4B 106.4(17) . 15_444 ?
O2 B3 O4B 124.4(19) . 15_444 ?
O4A B3 O4B 29.9(9) 15_444 15_444 ?
O4B Al2 O4B 92.7(15) 5 . ?
O4B Al2 O4A 27.8(8) 5 5 ?
O4B Al2 O4A 119.2(11) . 5 ?
O4B Al2 O4A 119.2(11) 5 . ?
O4B Al2 O4A 27.8(8) . . ?
O4A Al2 O4A 146.6(13) 5 . ?
O4B Al2 O4A 119.2(11) 5 1 ?
O4B Al2 O4A 27.8(8) . 1 ?
O4A Al2 O4A 146.6(13) 5 1 ?
O4A Al2 O4A 0.0(12) . 1 ?
O4B Al2 O3 112.0(7) 5 . ?
O4B Al2 O3 120.7(8) . . ?
O4A Al2 O3 101.5(7) 5 . ?
O4A Al2 O3 99.7(7) . . ?
O4A Al2 O3 99.7(7) 1 . ?
O4B Al2 O3 120.7(8) 5 5 ?
O4B Al2 O3 112.0(7) . 5 ?
O4A Al2 O3 99.7(7) 5 5 ?
O4A Al2 O3 101.5(7) . 5 ?
O4A Al2 O3 101.5(7) 1 5 ?
O3 Al2 O3 100.1(6) . 5 ?
B1 O1 Al1 136.9(6) . . ?
B1 O2 B3 116.9(12) . . ?
B1 O3 Al2 129.7(6) . . ?
O4A O4A O4B 0(10) 1 . ?
O4A O4A B3 0(10) 1 . ?
O4B O4A B3 148(3) . . ?
O4A O4A B3 0(10) 1 15_444 ?
O4B O4A B3 76(3) . 15_444 ?
B3 O4A B3 100.5(15) . 15_444 ?
O4A O4A Al2 0(10) 1 . ?
O4B O4A Al2 66(2) . . ?
B3 O4A Al2 123.6(15) . . ?
B3 O4A Al2 135.9(19) 15_444 . ?
O4A O4A O4A 0(10) 1 15_444 ?
O4B O4A O4A 121(3) . 15_444 ?
B3 O4A O4A 52.5(10) . 15_444 ?
B3 O4A O4A 48.8(10) 15_444 15_444 ?
Al2 O4A O4A 172.8(11) . 15_444 ?
O4A O4B O4A 0(4) 1 . ?
O4A O4B B3 74(2) 1 15_444 ?
O4A O4B B3 74(2) . 15_444 ?
O4A O4B Al2 86(3) 1 . ?
O4A O4B Al2 86(3) . . ?
B3 O4B Al2 150.6(16) 15_444 . ?
C2 N2 N1 84(2) 15_444 15_444 ?
C2 N2 C4 28(2) 15_444 . ?
N1 N2 C4 88(2) 15_444 . ?
C2 N2 C3 58.5(19) 15_444 15_444 ?
N1 N2 C3 108.9(13) 15_444 15_444 ?
C4 N2 C3 33.2(17) . 15_444 ?
C2 N2 In 131(2) 15_444 . ?
N1 N2 In 67.0(9) 15_444 . ?
C4 N2 In 110.1(12) . . ?
C3 N2 In 94.0(10) 15_444 . ?
C4 C3 C1 89(3) 15_444 15_444 ?
C4 C3 N3 131(3) 15_444 . ?
C1 C3 N3 95(2) 15_444 . ?
C4 C3 C2 27(2) 15_444 . ?
C1 C3 C2 110(2) 15_444 . ?
N3 C3 C2 109.9(18) . . ?
C4 C3 N2 55(2) 15_444 15_444 ?
C1 C3 N2 115.1(18) 15_444 15_444 ?
N3 C3 N2 79.5(13) . 15_444 ?
C2 C3 N2 30.4(10) . 15_444 ?
C4 C2 N2 120(4) 15_444 15_444 ?
C4 C2 C3 34(4) 15_444 . ?
N2 C2 C3 91(2) 15_444 . ?
C4 C2 N1 110(4) 15_444 . ?
N2 C2 N1 60(2) 15_444 . ?
C3 C2 N1 113.5(17) . . ?
N2 N1 C1 149.3(16) 15_444 . ?
N2 N1 C2 35.6(11) 15_444 . ?
C1 N1 C2 115.5(17) . . ?
N2 N1 C4 48.3(12) 15_444 15_444 ?
C1 N1 C4 101.0(14) . 15_444 ?
C2 N1 C4 22.0(9) . 15_444 ?
N2 N1 In 79.5(10) 15_444 . ?
C1 N1 In 111.6(10) . . ?
C2 N1 In 106.8(12) . . ?
C4 N1 In 99.3(11) 15_444 . ?
C3 C1 N1 119.5(18) 15_444 . ?
C3 C1 C4 39.2(16) 15_444 . ?
N1 C1 C4 113.2(17) . . ?
C3 C1 N3 48.1(15) 15_444 15_444 ?
N1 C1 N3 80.3(10) . 15_444 ?
C4 C1 N3 78.1(16) . 15_444 ?
C3 N3 N3 166.3(17) . 8 ?
C3 N3 C1 36.9(11) . 15_444 ?
N3 N3 C1 150.0(12) 8 15_444 ?
C3 N3 In 107.2(10) . . ?
N3 N3 In 65.9(3) 8 . ?
C1 N3 In 92.8(8) 15_444 . ?
C2 C4 C3 119(5) 15_444 15_444 ?
C2 C4 N2 32(3) 15_444 . ?
C3 C4 N2 91(3) 15_444 . ?
C2 C4 C1 145(4) 15_444 . ?
C3 C4 C1 51(2) 15_444 . ?
N2 C4 C1 115.2(19) . . ?
C2 C4 N1 47(3) 15_444 15_444 ?
C3 C4 N1 117(2) 15_444 15_444 ?
N2 C4 N1 43.4(14) . 15_444 ?
C1 C4 N1 103.1(15) . 15_444 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.90 2.12 2.840(16) 135.8 23_666
N2 H2A O3 0.90 2.64 3.45(2) 150.9 23_666
N2 H2B O1 0.90 2.62 3.201(19) 122.8 32_455
N1 H1A O1 0.90 2.11 2.981(12) 163.0 26_545
N3 H3C O3 0.90 2.09 2.981(16) 172.7 32_455
N3 H3D O3 0.90 2.35 3.216(15) 160.4 17_565

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        81.19
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 949338'