# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1432162'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Al12 Mg4 N4 O73 P16'
_chemical_formula_weight         2264.86

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'
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'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.675(2)
_cell_length_b                   14.423(3)
_cell_length_c                   9.5745(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.568(3)
_cell_angle_gamma                90.00
_cell_volume                     1720.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2111
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12203
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         28.37
_reflns_number_total             4269
_reflns_number_gt                3090
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0823P)²+0.1185P] 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_number_reflns         4269
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
Mg1 Mg 0.81589(10) 0.96086(8) 0.35752(13) 0.0151(3) Uani 1 1 d . . .
Al1 Al 0.89663(9) 1.29321(7) 0.30743(12) 0.0151(3) Uani 1 1 d . . .
Al2 Al 0.74731(9) 0.66752(7) 0.24989(11) 0.0135(2) Uani 1 1 d . . .
Al3 Al 0.60120(9) 1.31213(7) 0.04240(11) 0.0132(2) Uani 1 1 d . . .
P1 P 0.69737(8) 1.16783(6) 0.27281(10) 0.0133(2) Uani 1 1 d . . .
P2 P 0.64900(8) 0.80104(6) 0.43009(10) 0.0129(2) Uani 1 1 d . . .
P3 P 0.76917(8) 0.46273(6) 0.17632(10) 0.0141(2) Uani 1 1 d . . .
P4 P 0.96107(8) 0.75992(7) 0.41304(10) 0.0148(2) Uani 1 1 d . . .
O1 O 0.7354(2) 0.54719(17) 0.2577(3) 0.0193(6) Uani 1 1 d . . .
O2 O 0.7138(2) 1.06557(17) 0.2552(3) 0.0196(6) Uani 1 1 d . . .
O3 O 0.6575(2) 1.21077(18) 0.1250(3) 0.0211(6) Uani 1 1 d . . .
O4 O 0.6571(2) 0.70776(18) 0.3537(3) 0.0211(6) Uani 1 1 d . . .
O5 O 0.7146(2) 0.78769(19) 0.5803(3) 0.0222(6) Uani 1 1 d . . .
O6 O 0.6882(2) 0.87860(19) 0.3517(3) 0.0241(6) Uani 1 1 d . . .
O7 O 0.8008(2) 1.21602(18) 0.3426(3) 0.0223(6) Uani 1 1 d . . .
O8 O 0.6665(2) 0.4072(2) 0.1274(3) 0.0256(7) Uani 1 1 d . . .
O9 O 0.8759(2) 0.7000(2) 0.3220(3) 0.0258(7) Uani 1 1 d . . .
O10 O 0.6120(2) 1.18902(18) 0.3643(3) 0.0198(6) Uani 1 1 d . . .
O11 O 0.5318(2) 0.8144(2) 0.4437(3) 0.0253(7) Uani 1 1 d . . .
O12 O 0.8235(2) 0.49106(19) 0.0579(3) 0.0240(6) Uani 1 1 d . . .
O13 O 1.0618(2) 0.7585(2) 0.3459(3) 0.0286(7) Uani 1 1 d . . .
O14 O 0.8443(2) 0.40500(19) 0.2878(3) 0.0245(6) Uani 1 1 d . . .
O15 O 0.9925(2) 0.70927(19) 0.5563(3) 0.0207(6) Uani 1 1 d . . .
O16 O 0.9513(2) 1.0388(2) 0.3343(4) 0.0329(7) Uani 1 1 d . . .
O17 O 0.9228(3) 0.8555(2) 0.4316(3) 0.0320(7) Uani 1 1 d . . .
O18 O 0.8211(3) 0.9149(2) 0.1359(4) 0.0383(8) Uani 1 1 d . . .
H1MG H 0.8707 0.9411 0.1077 0.057 Uiso 1 1 calc R . .
N1 N 0.3885(3) 0.0112(3) 0.0016(4) 0.0312(9) Uani 1 1 d . . .
H1A H 0.3353 0.0351 0.0412 0.037 Uiso 1 1 calc R . .
H1B H 0.3586 -0.0215 -0.0755 0.037 Uiso 1 1 calc R . .
C2 C 0.4548(4) 0.0887(3) -0.0423(5) 0.0328(11) Uani 1 1 d . . .
H2A H 0.4101 0.1275 -0.1121 0.039 Uiso 1 1 calc R . .
H2B H 0.4829 0.1268 0.0395 0.039 Uiso 1 1 calc R . .
C3 C 0.4550(4) -0.0505(3) 0.1040(5) 0.0351(11) Uani 1 1 d . . .
H3A H 0.4114 -0.1009 0.1290 0.042 Uiso 1 1 calc R . .
H3B H 0.4833 -0.0163 0.1900 0.042 Uiso 1 1 calc R . .
O1W O 0.0000 0.5000 0.5000 0.078(5) Uani 0.50 2 d SP . .


_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
Mg1 O6 1.999(3) . ?
Mg1 O12 2.026(3) 4_576 ?
Mg1 O17 2.073(3) . ?
Mg1 O16 2.098(3) . ?
Mg1 O2 2.109(3) . ?
Mg1 O18 2.236(3) . ?
Al1 O13 1.722(3) 2_755 ?
Al1 O7 1.726(3) . ?
Al1 O15 1.734(3) 3_776 ?
Al1 O14 1.740(3) 1_565 ?
Al2 O9 1.715(3) . ?
Al2 O5 1.726(3) 4_575 ?
Al2 O1 1.745(3) . ?
Al2 O4 1.746(3) . ?
Al3 O11 1.715(3) 2_655 ?
Al3 O8 1.726(3) 1_565 ?
Al3 O10 1.736(3) 4_585 ?
Al3 O3 1.751(3) . ?
P1 O2 1.503(3) . ?
P1 O7 1.525(3) . ?
P1 O10 1.542(3) . ?
P1 O3 1.543(3) . ?
P2 O6 1.483(3) . ?
P2 O11 1.527(3) . ?
P2 O5 1.535(3) . ?
P2 O4 1.544(3) . ?
P3 O12 1.487(3) . ?
P3 O8 1.527(3) . ?
P3 O14 1.539(3) . ?
P3 O1 1.548(3) . ?
P4 O17 1.483(3) . ?
P4 O9 1.525(3) . ?
P4 O13 1.532(3) . ?
P4 O15 1.540(3) . ?
O5 Al2 1.726(3) 4_576 ?
O8 Al3 1.726(3) 1_545 ?
O10 Al3 1.736(3) 4_586 ?
O11 Al3 1.715(3) 2_645 ?
O12 Mg1 2.026(3) 4_575 ?
O13 Al1 1.722(3) 2_745 ?
O14 Al1 1.740(3) 1_545 ?
O15 Al1 1.734(3) 3_776 ?
N1 C3 1.470(6) . ?
N1 C2 1.504(6) . ?
C2 C3 1.486(7) 3_655 ?
C3 C2 1.486(7) 3_655 ?

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
O6 Mg1 O12 97.30(13) . 4_576 ?
O6 Mg1 O17 92.87(13) . . ?
O12 Mg1 O17 90.72(13) 4_576 . ?
O6 Mg1 O16 171.54(14) . . ?
O12 Mg1 O16 91.11(13) 4_576 . ?
O17 Mg1 O16 86.13(14) . . ?
O6 Mg1 O2 89.29(12) . . ?
O12 Mg1 O2 96.51(12) 4_576 . ?
O17 Mg1 O2 172.14(14) . . ?
O16 Mg1 O2 90.63(13) . . ?
O6 Mg1 O18 87.84(13) . . ?
O12 Mg1 O18 174.84(14) 4_576 . ?
O17 Mg1 O18 88.61(13) . . ?
O16 Mg1 O18 83.74(14) . . ?
O2 Mg1 O18 83.91(12) . . ?
O13 Al1 O7 108.33(15) 2_755 . ?
O13 Al1 O15 107.65(14) 2_755 3_776 ?
O7 Al1 O15 110.02(14) . 3_776 ?
O13 Al1 O14 110.33(15) 2_755 1_565 ?
O7 Al1 O14 110.55(15) . 1_565 ?
O15 Al1 O14 109.90(14) 3_776 1_565 ?
O9 Al2 O5 108.87(15) . 4_575 ?
O9 Al2 O1 109.75(14) . . ?
O5 Al2 O1 113.88(14) 4_575 . ?
O9 Al2 O4 110.67(15) . . ?
O5 Al2 O4 109.99(15) 4_575 . ?
O1 Al2 O4 103.60(14) . . ?
O11 Al3 O8 109.96(15) 2_655 1_565 ?
O11 Al3 O10 109.41(15) 2_655 4_585 ?
O8 Al3 O10 110.67(14) 1_565 4_585 ?
O11 Al3 O3 107.81(15) 2_655 . ?
O8 Al3 O3 109.25(15) 1_565 . ?
O10 Al3 O3 109.68(14) 4_585 . ?
O2 P1 O7 111.73(16) . . ?
O2 P1 O10 112.61(16) . . ?
O7 P1 O10 107.28(16) . . ?
O2 P1 O3 108.64(15) . . ?
O7 P1 O3 109.24(16) . . ?
O10 P1 O3 107.19(16) . . ?
O6 P2 O11 111.68(17) . . ?
O6 P2 O5 113.24(16) . . ?
O11 P2 O5 107.71(17) . . ?
O6 P2 O4 111.11(17) . . ?
O11 P2 O4 107.49(16) . . ?
O5 P2 O4 105.23(16) . . ?
O12 P3 O8 113.43(16) . . ?
O12 P3 O14 111.31(17) . . ?
O8 P3 O14 108.26(17) . . ?
O12 P3 O1 112.14(16) . . ?
O8 P3 O1 105.58(16) . . ?
O14 P3 O1 105.65(15) . . ?
O17 P4 O9 112.49(18) . . ?
O17 P4 O13 112.25(19) . . ?
O9 P4 O13 108.06(17) . . ?
O17 P4 O15 111.79(18) . . ?
O9 P4 O15 106.27(16) . . ?
O13 P4 O15 105.55(16) . . ?
P3 O1 Al2 136.62(19) . . ?
P1 O2 Mg1 137.41(16) . . ?
P1 O3 Al3 141.95(19) . . ?
P2 O4 Al2 131.81(18) . . ?
P2 O5 Al2 146.05(19) . 4_576 ?
P2 O6 Mg1 141.10(18) . . ?
P1 O7 Al1 141.98(19) . . ?
P3 O8 Al3 150.4(2) . 1_545 ?
P4 O9 Al2 155.0(2) . . ?
P1 O10 Al3 138.26(18) . 4_586 ?
P2 O11 Al3 171.6(2) . 2_645 ?
P3 O12 Mg1 150.21(19) . 4_575 ?
P4 O13 Al1 139.7(2) . 2_745 ?
P3 O14 Al1 138.69(18) . 1_545 ?
P4 O15 Al1 136.15(18) . 3_776 ?
P4 O17 Mg1 148.0(2) . . ?
C3 N1 C2 110.8(3) . . ?
C3 C2 N1 110.2(4) 3_655 . ?
N1 C3 C2 110.4(4) . 3_655 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.136
