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

#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.5 H14 Al B5 N2 O10'
_chemical_formula_weight         337.2

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.5900(5)
_cell_length_b                   10.3214(6)
_cell_length_c                   13.7988(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1365.84(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2999
_cell_measurement_theta_min      3.2473
_cell_measurement_theta_max      29.4317

_exptl_crystal_description       octahedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             649
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4170
_diffrn_reflns_number            4430
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.17
_reflns_number_total             2366
_reflns_number_gt                2202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker FRAMBO'
_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)+(0.0559P)²+4.3319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0055(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         2366
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_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 0.73717(11) 0.64322(10) 0.73731(8) 0.0189(3) Uani 1 1 d . . .
O1 O 0.7349(3) 0.7485(3) 0.6403(2) 0.0290(7) Uani 1 1 d . . .
O2 O 0.3525(3) 0.9816(3) 0.2837(2) 0.0373(8) Uani 1 1 d . . .
O3 O 0.4249(3) 1.0718(3) 0.7459(2) 0.0324(7) Uani 1 1 d . . .
O4 O 0.7153(3) 1.2754(3) 0.3413(2) 0.0290(7) Uani 1 1 d . . .
O5 O 0.6665(3) 0.9098(3) 0.5315(2) 0.0307(7) Uani 1 1 d . . .
O6 O 0.5774(3) 0.9107(3) 0.6922(2) 0.0330(7) Uani 1 1 d . . .
O7 O 0.5090(3) 1.0781(3) 0.5839(2) 0.0293(7) Uani 1 1 d . . .
O8 O 0.4769(3) 0.9689(3) 0.4317(2) 0.0317(7) Uani 1 1 d . . .
O9 O 0.5257(3) 1.1334(3) 0.3167(2) 0.0350(8) Uani 1 1 d . . .
O10 O 0.6698(3) 1.1165(3) 0.4555(2) 0.0272(7) Uani 1 1 d . . .
B1 B 0.6613(5) 0.8545(5) 0.6210(3) 0.0222(9) Uani 1 1 d . . .
B2 B 0.5007(5) 1.0216(4) 0.6733(3) 0.0241(10) Uani 1 1 d . . .
B3 B 0.4492(5) 1.0246(5) 0.3461(4) 0.0265(10) Uani 1 1 d . . .
B4 B 0.6384(5) 1.1766(4) 0.3710(3) 0.0224(10) Uani 1 1 d . . .
B5 B 0.5812(5) 1.0179(5) 0.5013(3) 0.0261(10) Uani 1 1 d . . .
N1 N -0.0347(4) 1.1436(4) 0.4085(3) 0.0367(9) Uani 1 1 d . . .
N2 N 0.1504(6) 0.8906(5) 0.5658(4) 0.0659(15) Uani 1 1 d . . .
C1 C 0.1913(16) 0.6473(14) 0.7661(11) 0.078(4) Uani 0.50 1 d P . .
C2 C 0.0815(5) 1.0749(5) 0.4610(4) 0.0391(11) Uani 1 1 d . . .
C3 C 0.0281(6) 0.9534(6) 0.5127(4) 0.0525(14) Uani 1 1 d . . .
C4 C 0.1008(5) 0.7858(4) 0.6318(3) 0.0323(10) Uani 1 1 d . . .
C5 C 0.2313(8) 0.7293(7) 0.6849(5) 0.0713(19) Uani 1 1 d . . .

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
Al1 0.0228(5) 0.0170(5) 0.0168(6) 0.0004(4) 0.0019(5) 0.0004(5)
O1 0.0398(17) 0.0233(14) 0.0240(16) 0.0048(11) 0.0037(14) 0.0067(14)
O2 0.0450(19) 0.0343(17) 0.0326(18) 0.0112(14) -0.0117(15) -0.0181(15)
O3 0.0355(16) 0.0384(17) 0.0232(17) 0.0024(13) 0.0042(13) 0.0140(14)
O4 0.0375(16) 0.0269(15) 0.0225(15) 0.0042(12) -0.0008(13) -0.0103(13)
O5 0.0435(17) 0.0283(16) 0.0203(16) 0.0029(12) 0.0045(14) 0.0063(13)
O6 0.0437(18) 0.0338(16) 0.0215(16) 0.0094(13) 0.0086(13) 0.0131(14)
O7 0.0402(17) 0.0259(14) 0.0217(15) 0.0077(12) 0.0031(13) 0.0110(13)
O8 0.0415(17) 0.0313(16) 0.0223(16) 0.0100(12) -0.0050(13) -0.0156(14)
O9 0.0436(17) 0.0320(16) 0.0296(17) 0.0159(14) -0.0167(14) -0.0183(15)
O10 0.0343(15) 0.0257(16) 0.0215(15) 0.0052(12) -0.0050(12) -0.0063(12)
B1 0.026(2) 0.021(2) 0.020(2) 0.0022(19) -0.0002(18) -0.0029(19)
B2 0.027(2) 0.023(2) 0.022(3) 0.0047(18) 0.0030(19) 0.0014(19)
B3 0.030(2) 0.025(2) 0.025(3) 0.002(2) -0.001(2) -0.001(2)
B4 0.027(2) 0.021(2) 0.019(2) -0.0005(17) 0.0009(19) -0.0011(18)
B5 0.035(3) 0.027(2) 0.016(2) 0.0054(19) 0.0014(19) -0.003(2)
N1 0.041(2) 0.034(2) 0.034(2) -0.0002(18) -0.0077(17) 0.0025(18)
N2 0.081(4) 0.059(3) 0.057(3) -0.004(3) -0.003(3) -0.001(3)
C1 0.084(9) 0.062(8) 0.087(10) 0.016(8) -0.009(8) 0.016(7)
C2 0.047(3) 0.030(2) 0.040(3) -0.002(2) -0.012(2) 0.001(2)
C3 0.044(3) 0.050(3) 0.063(4) 0.018(3) -0.003(3) 0.004(3)
C4 0.051(3) 0.019(2) 0.027(2) 0.0031(17) 0.007(2) 0.0051(19)
C5 0.077(5) 0.071(4) 0.066(4) 0.005(3) -0.006(4) 0.020(4)

_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 O2 1.722(3) 3_566 ?
Al1 O3 1.736(3) 4_646 ?
Al1 O4 1.723(3) 2_675 ?
Al1 O1 1.725(3) . ?
O1 B1 1.329(5) . ?
O2 B3 1.342(6) . ?
O2 Al1 1.722(3) 3_466 ?
O3 B2 1.342(5) . ?
O3 Al1 1.736(3) 4_656 ?
O4 B4 1.324(5) . ?
O4 Al1 1.723(3) 2_674 ?
O5 B1 1.361(5) . ?
O5 B5 1.446(6) . ?
O6 B2 1.385(5) . ?
O6 B1 1.396(5) . ?
O7 B2 1.367(5) . ?
O7 B5 1.471(6) . ?
O8 B3 1.339(6) . ?
O8 B5 1.477(6) . ?
O9 B4 1.389(5) . ?
O9 B3 1.402(6) . ?
O10 B4 1.355(5) . ?
O10 B5 1.468(5) . ?
N1 C2 1.506(6) . ?
N2 C4 1.492(7) . ?
N2 C3 1.528(8) . ?
C1 C5 1.456(16) . ?
C2 C3 1.530(8) . ?
C4 C5 1.564(8) . ?

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
O2 Al1 O3 106.27(17) 3_566 4_646 ?
O2 Al1 O4 109.56(17) 3_566 2_675 ?
O3 Al1 O4 109.41(15) 4_646 2_675 ?
O2 Al1 O1 110.39(15) 3_566 . ?
O3 Al1 O1 111.11(16) 4_646 . ?
O4 Al1 O1 110.02(15) 2_675 . ?
B1 O1 Al1 132.9(3) . . ?
B3 O2 Al1 143.1(3) . 3_466 ?
B2 O3 Al1 138.5(3) . 4_656 ?
B4 O4 Al1 141.3(3) . 2_674 ?
B1 O5 B5 124.4(3) . . ?
B2 O6 B1 121.1(3) . . ?
B2 O7 B5 123.1(3) . . ?
B3 O8 B5 124.1(3) . . ?
B4 O9 B3 120.6(3) . . ?
B4 O10 B5 124.0(3) . . ?
O1 B1 O5 120.5(4) . . ?
O1 B1 O6 120.5(4) . . ?
O5 B1 O6 119.0(4) . . ?
O3 B2 O7 122.7(4) . . ?
O3 B2 O6 117.8(4) . . ?
O7 B2 O6 119.4(4) . . ?
O8 B3 O2 124.1(4) . . ?
O8 B3 O9 119.7(4) . . ?
O2 B3 O9 116.2(4) . . ?
O4 B4 O10 119.7(4) . . ?
O4 B4 O9 120.9(4) . . ?
O10 B4 O9 119.3(4) . . ?
O8 B5 O5 107.8(4) . . ?
O8 B5 O7 109.3(4) . . ?
O5 B5 O7 111.7(3) . . ?
O8 B5 O10 110.4(3) . . ?
O5 B5 O10 109.4(4) . . ?
O7 B5 O10 108.2(3) . . ?
C4 N2 C3 110.8(5) . . ?
N1 C2 C3 111.3(4) . . ?
N2 C3 C2 108.3(5) . . ?
N2 C4 C5 107.5(5) . . ?
C1 C5 C4 111.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 970782'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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            'C5 H Al B5  N3 O10'
_chemical_formula_weight         343.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.1857(6)
_cell_length_b                   13.2861(5)
_cell_length_c                   17.3296(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3035.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3566
_cell_measurement_theta_min      2.8073
_cell_measurement_theta_max      29.4039

_exptl_crystal_description       octahedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4170
_diffrn_reflns_number            7433
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2697
_reflns_number_gt                2296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0995P)²+11.2466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2697
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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 1.01041(7) 0.23633(7) 0.62704(5) 0.0164(3) Uani 1 1 d . . .
B1 B 0.9384(3) 0.0956(3) 0.7507(2) 0.0223(8) Uani 1 1 d . . .
B2 B 0.9271(3) -0.0631(3) 0.8199(2) 0.0207(8) Uani 1 1 d . . .
B3 B 0.8644(3) 0.0924(3) 0.8838(2) 0.0257(9) Uani 1 1 d . . .
B4 B 0.7088(3) 0.1726(3) 0.9328(2) 0.0224(8) Uani 1 1 d . . .
B5 B 0.8660(3) 0.1944(3) 1.0048(2) 0.0215(8) Uani 1 1 d . . .
C1 C 0.2686(10) 0.0185(8) 0.9223(7) 0.176(6) Uani 1 1 d . . .
C2 C 0.1805(6) 0.0658(7) 0.9069(4) 0.100(3) Uani 1 1 d . . .
C3 C 0.1753(6) 0.1342(11) 0.8314(4) 0.121(4) Uani 1 1 d . . .
C4 C 0.8347(5) 0.3826(5) 0.8106(5) 0.084(2) Uani 1 1 d . . .
C5 C 0.9682(9) 0.3963(6) 0.9104(4) 0.126(4) Uani 1 1 d . . .
N1 N 0.1251(3) 0.1167(3) 0.9676(2) 0.0398(8) Uani 1 1 d . . .
N2 N 0.1734(9) 0.2326(10) 0.8400(5) 0.170(5) Uani 1 1 d . . .
N3 N 0.9370(3) 0.3513(3) 0.8346(2) 0.0535(11) Uani 1 1 d . . .
O1 O 0.9686(2) 0.1427(2) 0.68755(15) 0.0364(7) Uani 1 1 d . . .
O2 O 0.9428(2) -0.00915(17) 0.75231(13) 0.0300(6) Uani 1 1 d . . .
O3 O 0.9524(2) -0.16111(18) 0.81738(15) 0.0332(7) Uani 1 1 d . . .
O4 O 0.8890(2) -0.01646(18) 0.88277(13) 0.0284(6) Uani 1 1 d . . .
O5 O 0.9064(2) 0.14369(18) 0.81578(15) 0.0321(6) Uani 1 1 d . . .
O6 O 0.75515(19) 0.1061(2) 0.88570(14) 0.0330(6) Uani 1 1 d . . .
O7 O 0.61064(19) 0.1966(2) 0.92934(15) 0.0333(7) Uani 1 1 d . . .
O8 O 0.76488(19) 0.2183(2) 0.99161(15) 0.0328(7) Uani 1 1 d . . .
O9 O 0.9107(2) 0.2315(2) 1.06791(14) 0.0345(7) Uani 1 1 d . . .
O10 O 0.91447(18) 0.1357(2) 0.95284(15) 0.0329(7) Uani 1 1 d . . .

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
Al1 0.0180(5) 0.0156(5) 0.0157(5) 0.0022(4) 0.0007(4) 0.0002(4)
B1 0.024(2) 0.0174(18) 0.0253(19) 0.0025(15) 0.0003(16) -0.0004(15)
B2 0.0236(19) 0.0173(18) 0.0211(18) 0.0019(15) -0.0006(15) -0.0021(15)
B3 0.025(2) 0.028(2) 0.0238(19) -0.0067(16) 0.0027(16) 0.0024(16)
B4 0.0203(19) 0.0245(19) 0.0224(18) 0.0036(15) -0.0024(15) 0.0011(15)
B5 0.0193(19) 0.0225(18) 0.0228(18) 0.0013(15) 0.0004(15) -0.0017(15)
C1 0.216(12) 0.138(8) 0.175(10) 0.095(8) 0.139(9) 0.122(8)
C2 0.085(5) 0.158(8) 0.056(4) -0.019(4) 0.005(3) 0.060(5)
C3 0.058(4) 0.266(14) 0.039(3) 0.016(6) 0.000(3) 0.040(6)
C4 0.057(4) 0.059(4) 0.136(6) 0.018(4) 0.024(4) 0.019(3)
C5 0.245(12) 0.082(5) 0.052(4) 0.016(4) -0.021(5) -0.081(6)
N1 0.0341(19) 0.046(2) 0.0397(19) -0.0064(16) -0.0004(15) 0.0002(16)
N2 0.229(12) 0.217(11) 0.064(4) 0.033(6) -0.019(5) -0.121(10)
N3 0.069(3) 0.044(2) 0.048(2) 0.0049(18) 0.017(2) -0.005(2)
O1 0.0522(18) 0.0293(14) 0.0276(14) 0.0123(11) -0.0001(12) -0.0094(13)
O2 0.0506(17) 0.0187(12) 0.0208(12) 0.0013(10) 0.0112(11) 0.0030(11)
O3 0.0490(17) 0.0185(12) 0.0321(14) 0.0049(11) 0.0011(12) 0.0079(11)
O4 0.0399(15) 0.0230(13) 0.0222(12) 0.0025(10) 0.0106(11) 0.0024(11)
O5 0.0458(16) 0.0174(12) 0.0331(14) -0.0015(10) 0.0087(12) 0.0034(11)
O6 0.0240(13) 0.0422(16) 0.0328(14) -0.0162(12) -0.0044(11) 0.0012(11)
O7 0.0213(13) 0.0436(16) 0.0348(14) 0.0025(12) -0.0060(11) 0.0064(11)
O8 0.0218(13) 0.0419(16) 0.0347(14) -0.0185(12) -0.0060(11) 0.0079(11)
O9 0.0269(14) 0.0481(17) 0.0285(13) -0.0116(12) -0.0057(11) -0.0071(12)
O10 0.0176(12) 0.0471(16) 0.0339(14) -0.0172(12) -0.0027(11) 0.0062(11)

_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 1.718(3) . ?
Al1 O9 1.721(3) 7_565 ?
Al1 O7 1.726(3) 6_657 ?
Al1 O3 1.739(3) 3_756 ?
B1 O1 1.322(5) . ?
B1 O5 1.363(5) . ?
B1 O2 1.393(4) . ?
B2 O3 1.345(4) . ?
B2 O4 1.350(4) . ?
B2 O2 1.389(4) . ?
B3 O6 1.452(5) . ?
B3 O4 1.483(5) . ?
B3 O5 1.470(5) . ?
B3 O10 1.482(5) . ?
B4 O7 1.335(5) . ?
B4 O6 1.350(5) . ?
B4 O8 1.397(5) . ?
B5 O9 1.337(5) . ?
B5 O10 1.352(5) . ?
B5 O8 1.390(5) . ?
C1 C2 1.348(12) . ?
C2 N1 1.447(7) . ?
C2 C3 1.594(12) . ?
C3 N2 1.316(14) . ?
C4 N3 1.471(8) . ?
C5 N3 1.502(8) . ?
O3 Al1 1.739(3) 3_746 ?
O7 Al1 1.726(3) 6_557 ?
O9 Al1 1.721(3) 7_566 ?

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 O9 107.36(14) . 7_565 ?
O1 Al1 O7 111.69(15) . 6_657 ?
O9 Al1 O7 108.91(13) 7_565 6_657 ?
O1 Al1 O3 108.66(14) . 3_756 ?
O9 Al1 O3 110.52(14) 7_565 3_756 ?
O7 Al1 O3 109.69(14) 6_657 3_756 ?
O1 B1 O5 123.8(3) . . ?
O1 B1 O2 118.5(3) . . ?
O5 B1 O2 117.7(3) . . ?
O3 B2 O4 124.3(3) . . ?
O3 B2 O2 115.8(3) . . ?
O4 B2 O2 120.0(3) . . ?
O6 B3 O4 109.8(3) . . ?
O6 B3 O5 109.5(3) . . ?
O4 B3 O5 111.1(3) . . ?
O6 B3 O10 112.0(3) . . ?
O4 B3 O10 106.9(3) . . ?
O5 B3 O10 107.4(3) . . ?
O7 B4 O6 124.6(3) . . ?
O7 B4 O8 116.3(3) . . ?
O6 B4 O8 119.1(3) . . ?
O9 B5 O10 123.3(3) . . ?
O9 B5 O8 118.3(3) . . ?
O10 B5 O8 118.4(3) . . ?
C1 C2 N1 120.6(7) . . ?
C1 C2 C3 117.7(7) . . ?
N1 C2 C3 108.0(6) . . ?
N2 C3 C2 118.3(8) . . ?
C4 N3 C5 112.7(6) . . ?
B1 O1 Al1 160.8(3) . . ?
B2 O2 B1 121.7(3) . . ?
B2 O3 Al1 144.1(2) . 3_746 ?
B2 O4 B3 122.6(3) . . ?
B1 O5 B3 124.3(3) . . ?
B4 O6 B3 123.0(3) . . ?
B4 O7 Al1 147.3(3) . 6_557 ?
B4 O8 B5 121.9(3) . . ?
B5 O9 Al1 156.3(3) . 7_566 ?
B5 O10 B3 123.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 970743'
