# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Guo-Ming Wang'
_publ_contact_author_email       'gmwang pub@163.com'

_publ_section_title              
;
Synthesis and Structure of QD-6:
A Novel Aluminoborate Constructed From Unprecedented
[B@Al6O24] and Polyborate Clusters

;
_publ_author_name                'Guo-Ming Wang'

# Attachment '- QD6-LT.CIF'

data_last
_database_code_depnum_ccdc_archive 'CCDC 803658'
#TrackingRef '- QD6-LT.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H159 Al12 B65 N12 O153'
_chemical_formula_weight         4163.10

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3'

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

_cell_length_a                   23.7421(2)
_cell_length_b                   23.7421(2)
_cell_length_c                   24.7699(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12091.9(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    37425
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6402
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995, 1997)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      160(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  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            77316
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         28.28
_reflns_number_total             6616
_reflns_number_gt                4606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_publ_section_references         
;
collect:
"Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998.

HKL Scalepack & HKL Denzo:
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected
in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet,
Eds., Academic Press.

absorption correction:
R.H. Blessing (1995) Acta Cryst. A51, 33-37.
R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426.

maXus:
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland
"maXus: a computer program for the solution and refinement of crystal
structures from diffraction data", University of Glasgow, Scotland, UK,
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama,
Japan (1998).

Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen,
Germany.
;

_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.
;

_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^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    'not added'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6616
_refine_ls_number_parameters     454
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.35239(3) 0.55471(3) 0.39184(3) 0.01672(18) Uani 1 1 d . . .
Al2 Al 0.45999(3) 0.68586(3) 0.39085(3) 0.01606(18) Uani 1 1 d . . .
B1 B 0.3333 0.6667 0.41883(18) 0.0152(9) Uani 1 3 d S . .
B2 B 0.45572(13) 0.59063(13) 0.31103(11) 0.0210(6) Uani 1 1 d . . .
B3 B 0.37429(15) 0.47425(14) 0.31863(13) 0.0275(7) Uani 1 1 d . . .
B4 B 0.53369(13) 0.70364(13) 0.28880(11) 0.0195(6) Uani 1 1 d . . .
B5 B 0.65356(14) 0.76305(15) 0.28663(13) 0.0268(6) Uani 1 1 d . . .
B6 B 0.60123(13) 0.73633(14) 0.37446(12) 0.0209(6) Uani 1 1 d . . .
B7 B 0.52314(13) 0.78033(13) 0.47951(11) 0.0208(6) Uani 1 1 d . . .
B8 B 0.56070(13) 0.70165(14) 0.47026(12) 0.0213(6) Uani 1 1 d . . .
B9 B 0.55524(15) 0.60445(15) 0.51248(13) 0.0275(7) Uani 1 1 d . . .
B10 B 0.46173(13) 0.58711(13) 0.46030(12) 0.0214(6) Uani 1 1 d . . .
B11 B 0.44757(13) 0.73721(13) 0.28907(11) 0.0189(5) Uani 1 1 d . . .
B12 B 0.4161(3) 0.7757(3) 0.2040(2) 0.0225(11) Uani 0.50 1 d P . .
O1 O 0.37476(7) 0.64124(7) 0.41855(7) 0.0170(4) Uani 1 1 d . . .
O2 O 0.42906(7) 0.60862(7) 0.35159(7) 0.0174(3) Uani 1 1 d . . .
O3 O 0.33848(8) 0.48059(8) 0.35646(7) 0.0217(4) Uani 1 1 d . . .
O4 O 0.35828(11) 0.41605(10) 0.29404(11) 0.0554(7) Uani 1 1 d . . .
O5 O 0.43198(9) 0.52591(8) 0.29834(8) 0.0278(4) Uani 1 1 d . . .
O6 O 0.50885(8) 0.63415(8) 0.28294(7) 0.0220(4) Uani 1 1 d . . .
O7 O 0.59581(8) 0.73939(9) 0.26187(7) 0.0240(4) Uani 1 1 d . . .
O8 O 0.70899(9) 0.79012(10) 0.25782(8) 0.0361(5) Uani 1 1 d . . .
O9 O 0.65617(8) 0.75878(10) 0.34271(7) 0.0309(4) Uani 1 1 d . . .
O10 O 0.54187(7) 0.71886(8) 0.35012(6) 0.0188(4) Uani 1 1 d . . .
O11 O 0.60858(8) 0.73126(9) 0.42706(7) 0.0237(4) Uani 1 1 d . . .
O12 O 0.55323(8) 0.74933(8) 0.50010(7) 0.0230(4) Uani 1 1 d . . .
O13 O 0.52867(9) 0.83172(9) 0.50906(7) 0.0299(4) Uani 1 1 d . . .
O14 O 0.48751(8) 0.76116(8) 0.43230(7) 0.0176(3) Uani 1 1 d . . .
O15 O 0.58406(8) 0.66946(8) 0.50630(7) 0.0246(4) Uani 1 1 d . . .
O16 O 0.58836(11) 0.58035(10) 0.54027(10) 0.0440(6) Uani 1 1 d . . .
O17 O 0.49491(9) 0.56378(9) 0.49124(8) 0.0317(5) Uani 1 1 d . . .
O18 O 0.49553(8) 0.65263(8) 0.44481(7) 0.0191(4) Uani 1 1 d . . .
O19 O 0.40135(8) 0.54622(8) 0.44552(7) 0.0210(4) Uani 1 1 d . . .
O20 O 0.48964(8) 0.72172(8) 0.26444(6) 0.0201(4) Uani 1 1 d . . .
O21 O 0.43710(8) 0.73144(8) 0.34308(6) 0.0179(4) Uani 1 1 d . . .
O22 O 0.41526(9) 0.76013(9) 0.25731(7) 0.0249(4) Uani 1 1 d . . .
O23 O 0.46625(19) 0.7882(2) 0.17018(16) 0.0287(8) Uani 0.50 1 d P . .
O24 O 0.36445(19) 0.7819(2) 0.18313(17) 0.0310(9) Uani 0.50 1 d P . .
N1 N 0.56948(18) 0.5576(2) 0.25759(14) 0.0687(10) Uani 1 1 d . . .
C1 C 0.6172(2) 0.5762(2) 0.30403(18) 0.0736(12) Uani 1 1 d D . .
C2 C 0.6460(3) 0.5326(3) 0.3050(2) 0.0966(19) Uani 1 1 d D . .
C3 C 0.6142(5) 0.4853(4) 0.3516(4) 0.159(4) Uani 1 1 d D . .
C4 C 0.5768(5) 0.5132(5) 0.3844(4) 0.182(5) Uani 1 1 d D . .
C5 C 0.5879(3) 0.5719(3) 0.36015(19) 0.0849(15) Uani 1 1 d D . .
O25 O 0.73186(19) 0.8084(3) 0.4807(2) 0.1056(18) Uani 0.75 1 d P . .
O26 O 0.6762(4) 0.9536(3) 0.5068(3) 0.102(3) Uani 0.50 1 d P . .
O27 O 0.6238(3) 0.8617(3) 0.5842(3) 0.102(3) Uani 0.50 1 d P . .
O28 O 0.7587(4) 0.9399(4) 0.5166(3) 0.093(2) Uani 0.50 1 d P . .
O29 O 0.6800(7) 0.8413(6) 0.5393(6) 0.092(4) Uani 0.25 1 d P . .
N2 N 0.3709(7) 0.7205(8) 0.5622(4) 0.133(5) Uani 0.50 1 d P . .
N3 N 0.3968(5) 0.6870(11) 0.5712(5) 0.146(6) Uani 0.50 1 d P . .

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 0.0173(4) 0.0161(4) 0.0166(4) 0.0002(3) 0.0006(3) 0.0082(3)
Al2 0.0159(3) 0.0171(4) 0.0153(4) 0.0004(3) -0.0004(3) 0.0083(3)
B1 0.0166(13) 0.0166(13) 0.012(2) 0.000 0.000 0.0083(7)
B2 0.0212(13) 0.0219(14) 0.0216(14) 0.0011(11) 0.0003(11) 0.0122(11)
B3 0.0256(15) 0.0213(14) 0.0353(18) -0.0037(12) 0.0030(13) 0.0115(12)
B4 0.0180(13) 0.0238(13) 0.0174(13) 0.0014(11) 0.0007(10) 0.0109(11)
B5 0.0215(14) 0.0287(16) 0.0300(16) 0.0086(12) 0.0034(12) 0.0124(12)
B6 0.0173(13) 0.0220(14) 0.0228(14) 0.0008(11) -0.0013(11) 0.0094(11)
B7 0.0193(13) 0.0223(14) 0.0197(14) -0.0008(11) -0.0013(11) 0.0095(11)
B8 0.0201(13) 0.0236(14) 0.0219(14) 0.0003(11) -0.0023(11) 0.0122(11)
B9 0.0276(15) 0.0273(16) 0.0307(16) 0.0015(12) -0.0038(13) 0.0159(13)
B10 0.0235(14) 0.0220(14) 0.0217(14) 0.0022(11) 0.0013(11) 0.0136(12)
B11 0.0185(13) 0.0179(13) 0.0196(14) -0.0001(10) -0.0011(10) 0.0087(11)
B12 0.025(3) 0.020(3) 0.021(3) -0.002(2) 0.000(2) 0.010(2)
O1 0.0165(8) 0.0157(8) 0.0178(9) 0.0006(6) -0.0003(6) 0.0074(6)
O2 0.0165(8) 0.0178(8) 0.0180(8) -0.0012(6) 0.0011(6) 0.0086(7)
O3 0.0220(9) 0.0166(8) 0.0252(9) -0.0021(7) 0.0016(7) 0.0087(7)
O4 0.0415(13) 0.0272(11) 0.0815(19) -0.0183(11) 0.0273(12) 0.0053(10)
O5 0.0255(9) 0.0204(9) 0.0359(11) -0.0058(8) 0.0080(8) 0.0103(8)
O6 0.0238(9) 0.0234(9) 0.0198(9) 0.0001(7) 0.0053(7) 0.0126(7)
O7 0.0172(9) 0.0310(9) 0.0190(9) 0.0020(7) 0.0022(7) 0.0083(7)
O8 0.0195(9) 0.0525(13) 0.0295(11) 0.0136(9) 0.0064(8) 0.0130(9)
O9 0.0181(9) 0.0440(11) 0.0270(10) 0.0075(8) 0.0008(7) 0.0128(8)
O10 0.0150(8) 0.0211(8) 0.0179(8) 0.0006(7) -0.0011(6) 0.0071(7)
O11 0.0172(8) 0.0291(9) 0.0217(9) 0.0006(7) -0.0023(7) 0.0093(7)
O12 0.0254(9) 0.0250(9) 0.0202(9) -0.0021(7) -0.0047(7) 0.0139(8)
O13 0.0379(11) 0.0367(11) 0.0241(10) -0.0116(8) -0.0118(8) 0.0254(9)
O14 0.0175(8) 0.0178(8) 0.0168(8) -0.0003(6) -0.0013(6) 0.0083(7)
O15 0.0266(9) 0.0253(9) 0.0240(10) -0.0007(7) -0.0075(7) 0.0146(8)
O16 0.0429(12) 0.0342(11) 0.0603(15) 0.0022(10) -0.0206(11) 0.0232(10)
O17 0.0287(10) 0.0252(9) 0.0427(12) 0.0047(8) -0.0080(8) 0.0146(8)
O18 0.0186(8) 0.0207(8) 0.0185(9) 0.0004(7) -0.0026(6) 0.0101(7)
O19 0.0216(9) 0.0203(9) 0.0217(9) 0.0033(7) -0.0002(7) 0.0109(7)
O20 0.0199(8) 0.0249(9) 0.0164(9) -0.0010(7) -0.0006(6) 0.0119(7)
O21 0.0184(8) 0.0194(8) 0.0169(8) -0.0010(6) -0.0008(6) 0.0103(7)
O22 0.0290(9) 0.0333(10) 0.0196(9) 0.0011(7) 0.0002(7) 0.0209(8)
O23 0.030(2) 0.037(2) 0.023(2) 0.0014(18) 0.0019(16) 0.0190(19)
O24 0.029(2) 0.046(2) 0.021(2) 0.0023(17) 0.0003(16) 0.022(2)
N1 0.074(2) 0.095(3) 0.054(2) -0.0024(19) -0.0010(17) 0.055(2)
C1 0.088(3) 0.100(3) 0.051(2) 0.007(2) 0.002(2) 0.061(3)
C2 0.120(4) 0.152(5) 0.067(3) 0.034(3) 0.023(3) 0.104(4)
C3 0.165(7) 0.137(7) 0.225(10) 0.069(7) 0.066(7) 0.112(6)
C4 0.238(10) 0.208(9) 0.173(8) 0.116(7) 0.146(8) 0.167(9)
C5 0.121(4) 0.113(4) 0.056(3) 0.019(3) 0.017(3) 0.084(4)
O25 0.047(2) 0.116(4) 0.141(5) -0.058(3) -0.049(3) 0.031(2)
O26 0.130(6) 0.080(5) 0.060(4) -0.012(3) -0.016(4) 0.024(4)
O27 0.112(5) 0.079(4) 0.159(6) -0.092(4) -0.124(5) 0.081(4)
O28 0.113(6) 0.126(6) 0.058(4) 0.007(4) 0.000(4) 0.074(5)
O29 0.082(9) 0.063(8) 0.103(11) 0.018(7) -0.024(8) 0.015(7)
N2 0.085(7) 0.202(12) 0.073(6) 0.085(7) 0.017(5) 0.042(7)
N3 0.073(7) 0.26(2) 0.120(10) 0.017(12) 0.026(6) 0.090(12)

_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 O3 1.8420(17) . ?
Al1 O19 1.8422(18) . ?
Al1 O2 1.9016(17) . ?
Al1 O14 1.9053(17) 3_565 ?
Al1 O21 1.9142(17) 3_565 ?
Al1 O1 1.9618(17) . ?
Al1 Al2 2.8455(9) 3_565 ?
Al1 Al2 2.8753(9) . ?
Al2 O21 1.8588(17) . ?
Al2 O2 1.8712(17) . ?
Al2 O14 1.8731(17) . ?
Al2 O1 1.8825(17) . ?
Al2 O18 1.9458(17) . ?
Al2 O10 1.9718(17) . ?
Al2 Al1 2.8455(9) 2_665 ?
B1 O1 1.3876(15) 2_665 ?
B1 O1 1.3876(15) 3_565 ?
B1 O1 1.3876(15) . ?
B2 O6 1.356(3) . ?
B2 O2 1.365(3) . ?
B2 O5 1.383(3) . ?
B3 O3 1.323(3) . ?
B3 O4 1.378(4) . ?
B3 O5 1.398(3) . ?
B4 O7 1.445(3) . ?
B4 O20 1.446(3) . ?
B4 O6 1.455(3) . ?
B4 O10 1.551(3) . ?
B5 O7 1.342(3) . ?
B5 O8 1.345(3) . ?
B5 O9 1.397(4) . ?
B6 O11 1.328(3) . ?
B6 O9 1.382(3) . ?
B6 O10 1.392(3) . ?
B7 O12 1.356(3) . ?
B7 O13 1.372(3) . ?
B7 O14 1.380(3) . ?
B8 O12 1.435(3) . ?
B8 O15 1.453(3) . ?
B8 O11 1.460(3) . ?
B8 O18 1.531(3) . ?
B9 O15 1.348(4) . ?
B9 O16 1.367(4) . ?
B9 O17 1.370(4) . ?
B10 O19 1.319(3) . ?
B10 O17 1.397(3) . ?
B10 O18 1.401(3) . ?
B11 O21 1.355(3) . ?
B11 O20 1.368(3) . ?
B11 O22 1.386(3) . ?
B12 O23 1.362(7) . ?
B12 O22 1.369(6) . ?
B12 O24 1.403(7) . ?
B12 O24 1.782(7) 14_455 ?
O14 Al1 1.9053(17) 2_665 ?
O21 Al1 1.9142(17) 2_665 ?
O23 O24 0.915(5) 14_455 ?
O24 O23 0.915(5) 15 ?
O24 B12 1.782(7) 15 ?
N1 C1 1.517(6) . ?
C1 C2 1.499(7) . ?
C1 C5 1.534(6) . ?
C2 C3 1.521(8) . ?
C3 C4 1.573(9) . ?
C4 C5 1.416(8) . ?
N2 N3 1.245(17) . ?
N2 N3 1.287(17) 2_665 ?
N3 N2 1.287(17) 3_565 ?

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
O3 Al1 O19 93.46(8) . . ?
O3 Al1 O2 92.73(8) . . ?
O19 Al1 O2 90.46(8) . . ?
O3 Al1 O14 95.02(8) . 3_565 ?
O19 Al1 O14 93.99(8) . 3_565 ?
O2 Al1 O14 170.81(8) . 3_565 ?
O3 Al1 O21 90.14(8) . 3_565 ?
O19 Al1 O21 172.86(8) . 3_565 ?
O2 Al1 O21 95.52(7) . 3_565 ?
O14 Al1 O21 79.54(7) 3_565 3_565 ?
O3 Al1 O1 170.47(8) . . ?
O19 Al1 O1 90.92(7) . . ?
O2 Al1 O1 78.76(7) . . ?
O14 Al1 O1 93.12(7) 3_565 . ?
O21 Al1 O1 86.45(7) 3_565 . ?
O3 Al1 Al2 101.81(6) . 3_565 ?
O19 Al1 Al2 132.68(6) . 3_565 ?
O2 Al1 Al2 132.42(6) . 3_565 ?
O14 Al1 Al2 40.72(5) 3_565 3_565 ?
O21 Al1 Al2 40.32(5) 3_565 3_565 ?
O1 Al1 Al2 81.25(5) . 3_565 ?
O3 Al1 Al2 131.94(6) . . ?
O19 Al1 Al2 81.79(6) . . ?
O2 Al1 Al2 39.96(5) . . ?
O14 Al1 Al2 132.93(6) 3_565 . ?
O21 Al1 Al2 100.35(5) 3_565 . ?
O1 Al1 Al2 40.55(5) . . ?
Al2 Al1 Al2 116.40(3) 3_565 . ?
O21 Al2 O2 98.86(8) . . ?
O21 Al2 O14 81.80(7) . . ?
O2 Al2 O14 177.29(8) . . ?
O21 Al2 O1 90.84(7) . . ?
O2 Al2 O1 81.56(7) . . ?
O14 Al2 O1 95.81(8) . . ?
O21 Al2 O18 170.28(8) . . ?
O2 Al2 O18 89.82(7) . . ?
O14 Al2 O18 89.74(8) . . ?
O1 Al2 O18 94.79(7) . . ?
O21 Al2 O10 87.71(7) . . ?
O2 Al2 O10 87.09(7) . . ?
O14 Al2 O10 95.57(7) . . ?
O1 Al2 O10 168.20(8) . . ?
O18 Al2 O10 88.36(7) . . ?
O21 Al2 Al1 41.79(5) . 2_665 ?
O2 Al2 Al1 138.39(6) . 2_665 ?
O14 Al2 Al1 41.57(5) . 2_665 ?
O1 Al2 Al1 85.59(5) . 2_665 ?
O18 Al2 Al1 130.75(6) . 2_665 ?
O10 Al2 Al1 100.97(6) . 2_665 ?
O21 Al2 Al1 106.01(6) . . ?
O2 Al2 Al1 40.74(5) . . ?
O14 Al2 Al1 136.55(6) . . ?
O1 Al2 Al1 42.65(5) . . ?
O18 Al2 Al1 83.43(5) . . ?
O10 Al2 Al1 126.88(6) . . ?
Al1 Al2 Al1 123.59(3) 2_665 . ?
O1 B1 O1 119.998(5) 2_665 3_565 ?
O1 B1 O1 119.998(5) 2_665 . ?
O1 B1 O1 119.997(5) 3_565 . ?
O6 B2 O2 122.6(2) . . ?
O6 B2 O5 115.9(2) . . ?
O2 B2 O5 121.3(2) . . ?
O3 B3 O4 123.8(3) . . ?
O3 B3 O5 123.9(2) . . ?
O4 B3 O5 112.3(2) . . ?
O7 B4 O20 108.1(2) . . ?
O7 B4 O6 109.6(2) . . ?
O20 B4 O6 110.6(2) . . ?
O7 B4 O10 110.06(19) . . ?
O20 B4 O10 111.38(19) . . ?
O6 B4 O10 107.11(19) . . ?
O7 B5 O8 120.6(3) . . ?
O7 B5 O9 119.8(2) . . ?
O8 B5 O9 119.6(2) . . ?
O11 B6 O9 116.9(2) . . ?
O11 B6 O10 123.9(2) . . ?
O9 B6 O10 119.2(2) . . ?
O12 B7 O13 116.1(2) . . ?
O12 B7 O14 122.8(2) . . ?
O13 B7 O14 121.1(2) . . ?
O12 B8 O15 109.2(2) . . ?
O12 B8 O11 111.8(2) . . ?
O15 B8 O11 107.1(2) . . ?
O12 B8 O18 109.57(19) . . ?
O15 B8 O18 111.1(2) . . ?
O11 B8 O18 108.2(2) . . ?
O15 B9 O16 117.9(2) . . ?
O15 B9 O17 121.1(2) . . ?
O16 B9 O17 121.0(2) . . ?
O19 B10 O17 118.8(2) . . ?
O19 B10 O18 123.3(2) . . ?
O17 B10 O18 117.8(2) . . ?
O21 B11 O20 122.3(2) . . ?
O21 B11 O22 119.4(2) . . ?
O20 B11 O22 118.3(2) . . ?
O23 B12 O22 123.0(5) . . ?
O23 B12 O24 117.8(5) . . ?
O22 B12 O24 119.2(4) . . ?
O23 B12 O24 30.2(2) . 14_455 ?
O22 B12 O24 125.5(4) . 14_455 ?
O24 B12 O24 107.7(4) . 14_455 ?
B1 O1 Al2 123.59(13) . . ?
B1 O1 Al1 125.28(13) . . ?
Al2 O1 Al1 96.80(7) . . ?
B2 O2 Al2 132.31(16) . . ?
B2 O2 Al1 127.80(15) . . ?
Al2 O2 Al1 99.30(8) . . ?
B3 O3 Al1 128.84(17) . . ?
B2 O5 B3 124.7(2) . . ?
B2 O6 B4 120.52(19) . . ?
B5 O7 B4 124.3(2) . . ?
B6 O9 B5 121.8(2) . . ?
B6 O10 B4 118.95(19) . . ?
B6 O10 Al2 123.16(15) . . ?
B4 O10 Al2 115.14(13) . . ?
B6 O11 B8 131.1(2) . . ?
B7 O12 B8 122.7(2) . . ?
B7 O14 Al2 130.00(15) . . ?
B7 O14 Al1 132.12(16) . 2_665 ?
Al2 O14 Al1 97.71(8) . 2_665 ?
B9 O15 B8 124.3(2) . . ?
B9 O17 B10 122.0(2) . . ?
B10 O18 B8 122.08(19) . . ?
B10 O18 Al2 120.97(15) . . ?
B8 O18 Al2 116.92(14) . . ?
B10 O19 Al1 129.26(16) . . ?
B11 O20 B4 128.8(2) . . ?
B11 O21 Al2 126.51(15) . . ?
B11 O21 Al1 127.00(15) . 2_665 ?
Al2 O21 Al1 97.89(8) . 2_665 ?
B12 O22 B11 135.9(3) . . ?
O24 O23 B12 101.2(5) 14_455 . ?
O23 O24 B12 157.0(5) 15 . ?
O23 O24 B12 48.6(4) 15 15 ?
B12 O24 B12 138.5(4) . 15 ?
C2 C1 N1 110.1(4) . . ?
C2 C1 C5 106.6(4) . . ?
N1 C1 C5 114.9(4) . . ?
C1 C2 C3 107.1(4) . . ?
C2 C3 C4 104.9(5) . . ?
C5 C4 C3 109.2(5) . . ?
C4 C5 C1 107.8(5) . . ?
N3 N2 N3 131.6(13) . 2_665 ?
N2 N3 N2 101.8(17) . 3_565 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.093