# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc1103jp
_database_code_depnum_ccdc_archive 'CCDC 953421'
_audit_update_record             
;
2015-11-22 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C1.33 H9.77 Al B5 N1.33 O10.88'
_chemical_formula_weight         299.70

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           hexagonal
_symmetry_space_group_name_H-M   P63

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

_cell_length_a                   21.4013(8)
_cell_length_b                   21.4013(8)
_cell_length_c                   7.1696(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2843.8(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2347
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             913
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Saturn724 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22349
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3425
_reflns_number_gt                3168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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 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. Due to highly porous framework, 
 a lot of solvents couldn't be determined. Therefore, squeeze method was  
 applied to deal with the large voids in structure. The refined results are  
 shown as follows. 
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.046 1147 123
_platon_squeeze_details          
; ?
;

_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)+(0.1116P)²+0.3251P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_number_reflns         3425
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
Al Al 0.14424(4) 0.68939(4) 0.74176(14) 0.0311(2) Uani 1 1 d . . .
B1 B 0.28277(15) 0.82195(15) 0.8000(5) 0.0336(6) Uani 1 1 d . . .
B2 B 0.40862(15) 0.85439(15) 0.7712(5) 0.0377(7) Uani 1 1 d . . .
B3 B 0.37560(16) 0.95046(14) 0.7790(5) 0.0358(6) Uani 1 1 d . . .
B4 B 0.39408(16) 1.04688(15) 0.5521(5) 0.0347(6) Uani 1 1 d . . .
B5 B 0.41000(17) 1.07587(16) 0.8806(5) 0.0369(6) Uani 1 1 d . . .
O1 O 0.21276(10) 0.77151(10) 0.8165(4) 0.0479(5) Uani 1 1 d . . .
O2 O 0.33482(10) 0.80244(9) 0.7687(4) 0.0467(6) Uani 1 1 d . . .
O3 O 0.30370(10) 0.89286(9) 0.8217(4) 0.0408(5) Uani 1 1 d . . .
O4 O 0.42829(10) 0.92460(9) 0.7862(4) 0.0451(6) Uani 1 1 d . . .
O5 O 0.45462(11) 0.82981(12) 0.7612(5) 0.0555(6) Uani 1 1 d . . .
O6 O 0.39773(11) 1.00828(9) 0.9194(3) 0.0404(5) Uani 1 1 d . . .
O7 O 0.37683(13) 0.97776(11) 0.5907(3) 0.0455(5) Uani 1 1 d . . .
O8 O 0.40017(12) 1.06802(10) 0.3729(3) 0.0452(5) Uani 1 1 d . . .
O9 O 0.40561(13) 1.09410(10) 0.6974(3) 0.0486(6) Uani 1 1 d . . .
O10 O 0.42885(14) 1.12708(11) 1.0096(3) 0.0496(5) Uani 1 1 d . . .
C1 C 0.4212(2) 0.8833(2) 0.2499(7) 0.0638(9) Uani 1 1 d . . .
H1AA H 0.4549 0.8820 0.1635 0.096 Uiso 0.80 1 d PR A 1
H1AB H 0.4300 0.8712 0.3725 0.096 Uiso 0.80 1 d PR A 1
H1AC H 0.3729 0.8489 0.2121 0.096 Uiso 0.80 1 d PR A 1
H1BD H 0.4663 0.9172 0.3065 0.096 Uiso 0.20 1 d PR A 2
H1BE H 0.3993 0.8392 0.3201 0.096 Uiso 0.20 1 d PR A 2
H1BF H 0.4297 0.8737 0.1244 0.096 Uiso 0.20 1 d PR A 2
N1A N 0.42999(15) 0.95290(15) 0.2526(5) 0.0423(6) Uani 0.80 1 d P B 1
H1AD H 0.4101 0.9587 0.3556 0.063 Uiso 0.80 1 d PR B 1
H1AE H 0.4769 0.9858 0.2508 0.063 Uiso 0.80 1 d PR B 1
H1AF H 0.4086 0.9588 0.1527 0.063 Uiso 0.80 1 d PR B 1
C2 C 0.3333 0.6667 0.521(3) 0.084(4) Uiso 0.60 3 d SP C 1
H2 H 0.2936 0.6222 0.4767 0.125 Uiso 0.60 1 d PR C 1
N2 N 0.3333 0.6667 0.7197(13) 0.0412(12) Uiso 0.60 3 d SP C 1
C2' C 0.3333 0.6667 1.006(4) 0.082(6) Uiso 0.40 3 d SP D 2
H2' H 0.3040 0.6182 1.0504 0.122 Uiso 0.40 1 d PR D 2
N2' N 0.3333 0.6667 0.803(2) 0.0412(12) Uiso 0.40 3 d SP D 2
H2A H 0.3317 0.7045 0.7442 0.062 Uiso 1 1 d R . .
O1W O 0.5272(7) 1.2526(7) 0.726(2) 0.079(3) Uiso 0.25 1 d P E 1
H1WA H 0.5171 1.2375 0.8364 0.118 Uiso 0.25 1 d PR E 1
H1WB H 0.5029 1.2217 0.6446 0.118 Uiso 0.25 1 d PR E 1
N1B N 0.3645(7) 0.9137(8) 0.253(3) 0.054(3) Uiso 0.20 1 d P B 2
H1BA H 0.3539 0.9198 0.3707 0.064 Uiso 0.20 1 d PR B 2
H1BB H 0.3234 0.8838 0.1935 0.064 Uiso 0.20 1 d PR B 2
H1BC H 0.3859 0.9565 0.1954 0.064 Uiso 0.20 1 d PR B 2
O2W O 0.4952(6) 1.2531(5) 0.7418(19) 0.059(2) Uiso 0.25 1 d P F 2
H2WA H 0.4935 1.2370 0.8513 0.089 Uiso 0.25 1 d PR F 2
H2WB H 0.4822 1.2189 0.6636 0.089 Uiso 0.25 1 d PR F 2
O3W O 0.4548(11) 1.2458(10) 0.759(4) 0.068(4) Uiso 0.15 1 d P G 3
O4W O 0.617(3) 1.306(4) 0.586(13) 0.24(3) Uiso 0.15 1 d P . 3
O5W O 0.3333 0.6667 0.388(8) 0.086(11) Uiso 0.15 3 d SP . 3
O6W O 0.3333 0.6667 1.137(10) 0.073(14) Uiso 0.10 3 d SP . 3


_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
Al O1 1.717(2) . ?
Al O8 1.734(2) 5_455 ?
Al O5 1.734(2) 2_665 ?
Al O10 1.735(2) 5_454 ?
B1 O1 1.344(3) . ?
B1 O3 1.359(3) . ?
B1 O2 1.390(3) . ?
B2 O5 1.330(3) . ?
B2 O4 1.347(3) . ?
B2 O2 1.405(3) . ?
B3 O3 1.444(3) . ?
B3 O7 1.466(4) . ?
B3 O6 1.478(4) . ?
B3 O4 1.485(4) . ?
B4 O8 1.347(4) . ?
B4 O7 1.362(3) . ?
B4 O9 1.385(4) . ?
B5 O10 1.333(4) . ?
B5 O6 1.363(3) . ?
B5 O9 1.387(4) . ?
O5 Al 1.734(2) 3_565 ?
O8 Al 1.734(2) 6_664 ?
O10 Al 1.735(2) 6_665 ?
C1 N1A 1.406(5) . ?
C1 N1B 1.641(14) . ?
C1 H1AA 0.9606 . ?
C1 H1AB 0.9606 . ?
C1 H1AC 0.9608 . ?
C1 H1BD 0.9597 . ?
C1 H1BE 0.9599 . ?
C1 H1BF 0.9599 . ?
N1A H1AD 0.8913 . ?
N1A H1AE 0.8922 . ?
N1A H1AF 0.8916 . ?
N1A H1BC 1.0670 . ?
C2 N2 1.42(2) . ?
C2 H2 0.9600 . ?
N2 H2A 0.8463 . ?
C2' N2' 1.46(3) . ?
C2' H2' 0.9600 . ?
N2' H2A 0.9276 . ?
O1W H1WA 0.8398 . ?
O1W H1WB 0.8399 . ?
O1W H2WA 1.0936 . ?
O1W H2WB 0.9760 . ?
N1B H1AD 1.2141 . ?
N1B H1AF 1.1976 . ?
N1B H1BA 0.8960 . ?
N1B H1BB 0.8970 . ?
N1B H1BC 0.8956 . ?
O2W H1WA 0.9724 . ?
O2W H1WB 1.0374 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H2WA 1.1478 . ?
O3W H2WB 1.2169 . ?
O4W O6W 0.99(7) 4_674 ?
O4W O4W 1.60(10) 3_575 ?
O4W O4W 1.60(10) 2_775 ?
O5W O6W 1.80(9) 1_554 ?
O5W H2 1.1052 . ?
O6W O4W 0.99(7) 5_455 ?
O6W O4W 0.99(7) 4_675 ?
O6W O4W 0.99(7) 6_655 ?
O6W O5W 1.80(9) 1_556 ?
O6W H2' 1.0976 . ?

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 Al O8 108.14(12) . 5_455 ?
O1 Al O5 109.92(11) . 2_665 ?
O8 Al O5 112.22(13) 5_455 2_665 ?
O1 Al O10 107.87(12) . 5_454 ?
O8 Al O10 109.09(12) 5_455 5_454 ?
O5 Al O10 109.50(15) 2_665 5_454 ?
O1 B1 O3 119.9(2) . . ?
O1 B1 O2 120.8(2) . . ?
O3 B1 O2 119.2(2) . . ?
O5 B2 O4 124.4(2) . . ?
O5 B2 O2 116.6(2) . . ?
O4 B2 O2 119.0(2) . . ?
O3 B3 O7 109.5(3) . . ?
O3 B3 O6 109.2(2) . . ?
O7 B3 O6 111.1(2) . . ?
O3 B3 O4 111.0(2) . . ?
O7 B3 O4 108.3(2) . . ?
O6 B3 O4 107.7(2) . . ?
O8 B4 O7 119.1(3) . . ?
O8 B4 O9 121.4(2) . . ?
O7 B4 O9 119.5(3) . . ?
O10 B5 O6 123.3(3) . . ?
O10 B5 O9 117.5(2) . . ?
O6 B5 O9 119.2(3) . . ?
B1 O1 Al 146.4(2) . . ?
B1 O2 B2 120.9(2) . . ?
B1 O3 B3 123.0(2) . . ?
B2 O4 B3 122.8(2) . . ?
B2 O5 Al 143.8(2) . 3_565 ?
B5 O6 B3 124.1(2) . . ?
B4 O7 B3 124.1(2) . . ?
B4 O8 Al 137.7(2) . 6_664 ?
B4 O9 B5 121.3(2) . . ?
B5 O10 Al 140.6(2) . 6_665 ?
N1A C1 N1B 46.5(5) . . ?
N1A C1 H1AA 109.6 . . ?
N1B C1 H1AA 137.4 . . ?
N1A C1 H1AB 109.4 . . ?
N1B C1 H1AB 112.0 . . ?
H1AA C1 H1AB 109.4 . . ?
N1A C1 H1AC 109.7 . . ?
N1B C1 H1AC 65.2 . . ?
H1AA C1 H1AC 109.4 . . ?
H1AB C1 H1AC 109.4 . . ?
N1A C1 H1BD 69.0 . . ?
N1B C1 H1BD 110.9 . . ?
H1AA C1 H1BD 79.1 . . ?
H1AB C1 H1BD 63.8 . . ?
H1AC C1 H1BD 171.0 . . ?
N1A C1 H1BE 140.8 . . ?
N1B C1 H1BE 106.6 . . ?
H1AA C1 H1BE 108.4 . . ?
H1AB C1 H1BE 47.2 . . ?
H1AC C1 H1BE 65.5 . . ?
H1BD C1 H1BE 109.5 . . ?
N1A C1 H1BF 107.5 . . ?
N1B C1 H1BF 110.8 . . ?
H1AA C1 H1BF 33.5 . . ?
H1AB C1 H1BF 135.9 . . ?
H1AC C1 H1BF 79.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
C1 N1A H1BD 40.2 . . ?
C1 N1A H1AD 109.8 . . ?
H1BD N1A H1AD 106.4 . . ?
C1 N1A H1AE 109.7 . . ?
H1BD N1A H1AE 73.8 . . ?
C1 N1A H1AF 109.5 . . ?
H1BD N1A H1AF 140.2 . . ?
C1 N1A H1BC 114.7 . . ?
H1BD N1A H1BC 154.8 . . ?
N2 C2 H2 109.5 . . ?
C2 N2 H2A 102.0 . . ?
N2' C2' H2' 109.5 . . ?
C2' N2' H2A 116.8 . . ?
H1WA O1W H1WB 114.5 . . ?
H1WA O1W H2WA 26.8 . . ?
H1WB O1W H2WA 106.1 . . ?
H1WA O1W H2WB 100.4 . . ?
H1WB O1W H2WB 26.6 . . ?
H2WA O1W H2WB 84.0 . . ?
C1 N1B H1AC 35.2 . . ?
C1 N1B H1AD 82.1 . . ?
C1 N1B H1AF 82.4 . . ?
C1 N1B H1BA 111.2 . . ?
C1 N1B H1BB 111.4 . . ?
H1BA N1B H1BB 109.0 . . ?
C1 N1B H1BC 107.3 . . ?
H1BA N1B H1BC 109.0 . . ?
H1BB N1B H1BC 108.9 . . ?
H1WA O2W H1WB 89.2 . . ?
H1WA O2W H2WA 31.7 . . ?
H1WB O2W H2WA 110.3 . . ?
H1WA O2W H2WB 99.9 . . ?
H1WB O2W H2WB 24.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H2WA O3W H2WB 71.8 . . ?
O6W O4W O4W 36(4) 4_674 3_575 ?
O6W O4W O4W 36(4) 4_674 2_775 ?
O4W O4W O4W 60.00(10) 3_575 2_775 ?
O6W O5W H2 125.0 1_554 . ?
O4W O6W O4W 107(7) 5_455 4_675 ?
O4W O6W O4W 107(7) 5_455 6_655 ?
O4W O6W O4W 107(7) 4_675 6_655 ?
O4W O6W O5W 112(7) 5_455 1_556 ?
O4W O6W O5W 112(7) 4_675 1_556 ?
O4W O6W O5W 112(7) 6_655 1_556 ?
O4W O6W H2' 92.9 5_455 . ?
O4W O6W H2' 106.7 4_675 . ?
O4W O6W H2' 15.8 6_655 . ?
O5W O6W H2' 124.5 1_556 . ?

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
N1A H1AD O7 0.89 1.95 2.839(4) 173.9 .
N1A H1AD O8 0.89 2.46 2.965(4) 116.7 .
N1A H1AE O4 0.89 1.99 2.860(3) 163.8 4_674
N1A H1AF O6 0.89 2.05 2.899(4) 157.7 1_554
O1W H1WA O10 0.84 2.50 3.181(14) 139.4 .
O1W H1WB O9 0.84 2.50 3.081(13) 127.2 .
O1W H1WB O1 0.84 2.66 3.342(16) 139.6 6_664
N1B H1BA O7 0.90 1.91 2.726(18) 149.9 .
N1B H1BB O2W 0.90 2.37 2.977(18) 125.5 5_454
N1B H1BC O6 0.90 2.22 2.983(17) 142.9 1_554
N1B H1BC O8 0.90 2.58 3.114(15) 118.6 .
O2W H2WA O10 0.85 2.34 3.024(12) 137.5 .
O2W H2WB O9 0.85 2.35 2.971(10) 130.7 .
O2W H2WB O1 0.85 2.62 3.222(14) 128.9 6_664

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057
