# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1059645'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        S-AlPO-CJ72
_chemical_name_common            ?
_chemical_melting_point          '190 Decomposition'
_chemical_formula_moiety         '8(C8 H12 N1 1+), 2(H2O1), Al8 P12 O48 H4 8-'
_chemical_formula_sum            'C64 H104 Al8 N8 O50 P12'
_chemical_formula_weight         2373.03
_chemical_absolute_configuration unk

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'
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           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.8858(8)
_cell_length_b                   15.9533(14)
_cell_length_c                   16.7037(14)
_cell_angle_alpha                95.236(2)
_cell_angle_beta                 90.943(2)
_cell_angle_gamma                105.370(2)
_cell_volume                     2527.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2266
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      20.80

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_T_max  0.9365
_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            18861
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         28.39
_reflns_number_total             15406
_reflns_number_gt                10994
_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)+(0.0444P)²+0.0000P] 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   0.00(8)
_refine_ls_number_reflns         15406
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.39072(18) 0.24540(11) 0.14898(10) 0.0186(4) Uani 1 1 d . . .
Al2 Al 0.63173(18) 0.31208(11) -0.09403(10) 0.0187(4) Uani 1 1 d . . .
Al3 Al 0.43282(18) 0.30747(12) 0.65020(10) 0.0201(4) Uani 1 1 d . . .
Al4 Al 0.60115(18) 0.24571(12) 0.39331(10) 0.0212(4) Uani 1 1 d . . .
Al5 Al 0.15314(18) 0.27721(12) -0.15554(10) 0.0206(4) Uani 1 1 d . . .
Al6 Al 0.12966(18) 0.26378(12) 0.35354(10) 0.0202(4) Uani 1 1 d . . .
Al7 Al 0.88050(19) 0.27884(12) 0.60154(11) 0.0217(4) Uani 1 1 d . . .
Al8 Al 0.88254(18) 0.28016(12) 0.10101(11) 0.0212(4) Uani 1 1 d . . .
P1 P 0.43445(16) 0.39945(10) -0.18049(9) 0.0197(3) Uani 1 1 d . . .
P2 P 0.18129(16) 0.28759(10) 0.03221(9) 0.0196(3) Uani 1 1 d . . .
P3 P 0.58992(16) 0.18619(10) 0.03892(9) 0.0195(3) Uani 1 1 d . . .
P4 P 0.82470(16) 0.22764(11) 0.27706(9) 0.0225(3) Uani 1 1 d . . .
P5 P 0.31731(16) 0.14901(10) 0.30151(9) 0.0199(3) Uani 1 1 d . . .
P6 P 0.16928(16) 0.26589(10) 0.53934(9) 0.0208(3) Uani 1 1 d . . .
P7 P 0.67971(16) 0.37354(10) 0.54673(9) 0.0207(3) Uani 1 1 d . . .
P8 P 0.87296(16) 0.32171(11) 0.78910(9) 0.0229(4) Uani 1 1 d . . .
P9 P 0.26318(18) 0.14120(11) 0.72837(9) 0.0247(4) Uani 1 1 d . . .
P10 P 0.34081(17) 0.40391(10) 0.25596(9) 0.0231(4) Uani 1 1 d . . .
P11 P 0.67087(18) 0.11350(11) 0.50828(10) 0.0261(4) Uani 1 1 d . . .
P12 P 0.80562(17) 0.44772(11) 0.04533(10) 0.0247(4) Uani 1 1 d . . .
O1 O 0.7355(4) 0.2822(3) 0.8320(2) 0.0250(10) Uani 1 1 d . . .
O2 O 0.9880(4) 0.2885(3) 0.8286(3) 0.0359(12) Uani 1 1 d . . .
O3 O 0.8469(5) 0.2775(3) 0.7033(2) 0.0337(11) Uani 1 1 d . . .
O4 O 0.1797(5) 0.1891(3) 0.7835(3) 0.0348(11) Uani 1 1 d . . .
O5 O 0.3756(5) 0.2074(3) 0.6884(3) 0.0306(11) Uani 1 1 d . . .
O6 O 0.0571(4) 0.2942(3) 0.5879(3) 0.0292(10) Uani 1 1 d . . .
O7 O 0.3120(4) 0.3196(3) 0.5787(2) 0.0261(10) Uani 1 1 d . . .
O8 O 0.1677(5) 0.2971(3) 0.4553(2) 0.0298(11) Uani 1 1 d . . .
O9 O 0.1770(4) 0.1680(3) 0.3251(3) 0.0265(10) Uani 1 1 d . . .
O10 O 0.2259(5) 0.3472(3) 0.3029(3) 0.0343(11) Uani 1 1 d . . .
O11 O 0.4137(4) 0.3457(3) 0.2037(2) 0.0270(10) Uani 1 1 d . . .
O12 O 0.3405(5) 0.1638(3) 0.2126(2) 0.0269(10) Uani 1 1 d . . .
O13 O 0.4315(4) 0.2191(3) 0.3524(3) 0.0330(11) Uani 1 1 d . . .
O14 O 0.6260(4) 0.3400(3) 0.4601(2) 0.0291(10) Uani 1 1 d . . .
O15 O 0.6293(5) 0.1594(3) 0.4396(3) 0.0373(12) Uani 1 1 d . . .
O16 O 0.5879(4) 0.3115(3) 0.6024(3) 0.0286(10) Uani 1 1 d . . .
O17 O 0.8284(4) 0.3612(3) 0.5585(3) 0.0280(10) Uani 1 1 d . . .
O18 O 0.7951(5) 0.1761(3) 0.5564(3) 0.0357(12) Uani 1 1 d . . .
O19 O 0.9524(4) 0.2467(3) 0.3362(3) 0.0306(11) Uani 1 1 d . . .
O20 O 0.8735(5) 0.2767(3) 0.2038(2) 0.0343(11) Uani 1 1 d . . .
O21 O 0.7191(4) 0.2725(3) 0.3169(2) 0.0249(10) Uani 1 1 d . . .
O22 O 0.5507(4) 0.2445(3) 0.1091(2) 0.0267(10) Uani 1 1 d . . .
O23 O 0.2669(4) 0.2339(3) 0.0709(3) 0.0280(10) Uani 1 1 d . . .
O24 O 0.0373(4) 0.2642(3) 0.0680(3) 0.0336(11) Uani 1 1 d . . .
O25 O 0.1660(5) 0.2532(3) -0.0565(2) 0.0283(10) Uani 1 1 d . . .
O26 O 0.2744(4) 0.3746(3) -0.1716(3) 0.0307(10) Uani 1 1 d . . .
O27 O 0.4864(4) 0.3301(3) -0.1403(3) 0.0273(10) Uani 1 1 d . . .
O28 O 0.4618(5) 0.3895(3) -0.2708(2) 0.0295(11) Uani 1 1 d . . .
O29 O 0.5628(5) 0.2222(3) -0.0408(2) 0.0268(10) Uani 1 1 d . . .
O30 O 0.7244(5) 0.4030(3) -0.0324(3) 0.0334(11) Uani 1 1 d . . .
O31 O 0.7496(4) 0.1984(3) 0.0491(2) 0.0259(10) Uani 1 1 d . . .
O32 O 0.8702(5) 0.3826(3) 0.0826(3) 0.0378(12) Uani 1 1 d . . .
O33 O 0.9090(5) 0.4184(3) 0.7936(3) 0.0396(12) Uani 1 1 d . . .
O34 O 0.3262(5) 0.0827(3) 0.7719(3) 0.0360(12) Uani 1 1 d . . .
O35 O 0.1533(5) 0.1689(3) 0.5359(2) 0.0287(10) Uani 1 1 d . . .
O36 O 0.4466(5) 0.4692(3) 0.3095(3) 0.0329(11) Uani 1 1 d . . .
O37 O 0.3198(5) 0.0581(3) 0.3148(3) 0.0307(11) Uani 1 1 d . . .
O38 O 0.6734(5) 0.4658(3) 0.5644(3) 0.0316(11) Uani 1 1 d . . .
O39 O 0.5507(5) 0.0802(3) 0.5598(3) 0.0430(13) Uani 1 1 d . . .
O40 O 0.7613(5) 0.1319(3) 0.2573(3) 0.0374(12) Uani 1 1 d . . .
O41 O 0.7162(5) 0.4852(3) 0.1017(3) 0.0369(12) Uani 1 1 d . . .
O42 O 0.2493(5) 0.3842(3) 0.0449(3) 0.0296(10) Uani 1 1 d . . .
O43 O 0.5064(5) 0.4899(3) -0.1462(3) 0.0312(11) Uani 1 1 d . . .
O44 O 0.5058(5) 0.0928(3) 0.0376(3) 0.0308(11) Uani 1 1 d . . .
O45 O 0.1575(5) 0.0860(3) 0.6607(3) 0.0395(13) Uani 1 1 d . . .
O46 O 0.2642(5) 0.4498(3) 0.1983(3) 0.0372(12) Uani 1 1 d . . .
O47 O 0.7202(6) 0.0326(3) 0.4736(3) 0.0492(14) Uani 1 1 d . . .
O48 O 0.9279(5) 0.5250(3) 0.0241(3) 0.0426(13) Uani 1 1 d . . .
C1 C 0.5791(5) 0.9177(3) 0.6943(4) 0.053(2) Uani 1 1 d G . .
H1 H 0.4935 0.9306 0.7018 0.064 Uiso 1 1 calc R . .
C2 C 0.5823(7) 0.8351(3) 0.6613(4) 0.086(4) Uani 1 1 d G . .
H2 H 0.4988 0.7927 0.6467 0.104 Uiso 1 1 calc R . .
C3 C 0.7102(9) 0.8159(3) 0.6501(4) 0.084(3) Uani 1 1 d G . .
H3 H 0.7123 0.7606 0.6280 0.101 Uiso 1 1 calc R . .
C4 C 0.8349(7) 0.8792(5) 0.6718(5) 0.095(4) Uani 1 1 d G . .
H4 H 0.9205 0.8663 0.6643 0.114 Uiso 1 1 calc R . .
C5 C 0.8317(5) 0.9619(4) 0.7048(4) 0.073(3) Uani 1 1 d G . .
H5 H 0.9152 1.0043 0.7194 0.088 Uiso 1 1 calc R . .
C6 C 0.7038(6) 0.9811(3) 0.7160(3) 0.0373(17) Uani 1 1 d G . .
C7 C 0.7056(9) 1.0693(5) 0.7597(5) 0.051(2) Uani 1 1 d . . .
H7 H 0.7998 1.1087 0.7571 0.061 Uiso 1 1 calc R . .
C8 C 0.6731(15) 1.0598(7) 0.8486(5) 0.118(6) Uani 1 1 d . . .
H8A H 0.6650 1.1145 0.8743 0.177 Uiso 1 1 calc R . .
H8B H 0.7477 1.0431 0.8750 0.177 Uiso 1 1 calc R . .
H8C H 0.5864 1.0157 0.8521 0.177 Uiso 1 1 calc R . .
C9 C 0.1810(5) 0.8141(3) 0.4030(3) 0.054(2) Uani 1 1 d G . .
H9 H 0.0896 0.8138 0.3886 0.065 Uiso 1 1 calc R . .
C10 C 0.2382(7) 0.7490(3) 0.3691(3) 0.071(3) Uani 1 1 d G . .
H10 H 0.1851 0.7052 0.3320 0.085 Uiso 1 1 calc R . .
C11 C 0.3748(7) 0.7495(3) 0.3907(4) 0.063(3) Uani 1 1 d G . .
H11 H 0.4130 0.7059 0.3681 0.076 Uiso 1 1 calc R . .
C12 C 0.4541(5) 0.8149(4) 0.4463(4) 0.059(2) Uani 1 1 d G . .
H12 H 0.5455 0.8152 0.4607 0.071 Uiso 1 1 calc R . .
C13 C 0.3969(5) 0.8800(3) 0.4802(3) 0.044(2) Uani 1 1 d G . .
H13 H 0.4500 0.9238 0.5174 0.053 Uiso 1 1 calc R . .
C14 C 0.2603(5) 0.8796(3) 0.4586(3) 0.0367(17) Uani 1 1 d G . .
C15 C 0.2005(7) 0.9511(4) 0.4978(4) 0.0339(16) Uani 1 1 d . . .
H15 H 0.2091 0.9499 0.5562 0.041 Uiso 1 1 calc R . .
C16 C 0.0482(8) 0.9426(6) 0.4764(6) 0.066(3) Uani 1 1 d . . .
H16A H 0.0181 0.9877 0.5072 0.100 Uiso 1 1 calc R . .
H16B H -0.0079 0.8864 0.4884 0.100 Uiso 1 1 calc R . .
H16C H 0.0374 0.9481 0.4201 0.100 Uiso 1 1 calc R . .
C17 C 0.2851(6) 0.8381(4) 0.1832(3) 0.065(3) Uani 1 1 d G . .
H17 H 0.2887 0.8580 0.2375 0.078 Uiso 1 1 calc R . .
C18 C 0.1669(5) 0.7760(4) 0.1493(5) 0.104(5) Uani 1 1 d G . .
H18 H 0.0913 0.7543 0.1808 0.124 Uiso 1 1 calc R . .
C19 C 0.1615(6) 0.7462(4) 0.0681(5) 0.114(6) Uani 1 1 d G . .
H19 H 0.0824 0.7046 0.0454 0.137 Uiso 1 1 calc R . .
C20 C 0.2744(8) 0.7786(4) 0.0209(3) 0.098(5) Uani 1 1 d G . .
H20 H 0.2708 0.7587 -0.0334 0.117 Uiso 1 1 calc R . .
C21 C 0.3926(6) 0.8408(4) 0.0548(3) 0.065(3) Uani 1 1 d G . .
H21 H 0.4681 0.8625 0.0232 0.078 Uiso 1 1 calc R . .
C22 C 0.3980(5) 0.8705(3) 0.1360(3) 0.0403(18) Uani 1 1 d G . .
C23 C 0.5307(8) 0.9338(4) 0.1738(5) 0.0383(17) Uani 1 1 d . . .
H23 H 0.6059 0.9360 0.1359 0.046 Uiso 1 1 calc R . .
C24 C 0.5769(11) 0.9077(5) 0.2516(7) 0.085(4) Uani 1 1 d . . .
H24A H 0.5121 0.9146 0.2922 0.127 Uiso 1 1 calc R . .
H24B H 0.6689 0.9440 0.2680 0.127 Uiso 1 1 calc R . .
H24C H 0.5794 0.8477 0.2444 0.127 Uiso 1 1 calc R . .
C25 C 0.1324(4) -0.0194(3) 0.0698(3) 0.046(2) Uani 1 1 d G . .
H25 H 0.2114 -0.0399 0.0620 0.056 Uiso 1 1 calc R . .
C26 C 0.0713(6) -0.0216(3) 0.1442(2) 0.057(2) Uani 1 1 d G . .
H26 H 0.1094 -0.0436 0.1862 0.068 Uiso 1 1 calc R . .
C27 C -0.0468(6) 0.0091(4) 0.1557(3) 0.067(3) Uani 1 1 d G . .
H27 H -0.0876 0.0077 0.2055 0.080 Uiso 1 1 calc R . .
C28 C -0.1037(5) 0.0421(3) 0.0929(4) 0.074(3) Uani 1 1 d G . .
H28 H -0.1826 0.0626 0.1006 0.089 Uiso 1 1 calc R . .
C29 C -0.0426(5) 0.0443(3) 0.0185(3) 0.051(2) Uani 1 1 d G . .
H29 H -0.0806 0.0663 -0.0236 0.061 Uiso 1 1 calc R . .
C30 C 0.0755(5) 0.0135(3) 0.0069(2) 0.0331(16) Uani 1 1 d G . .
C31 C 0.1415(8) 0.0176(5) -0.0735(4) 0.0412(19) Uani 1 1 d . . .
H31 H 0.0781 0.0336 -0.1115 0.049 Uiso 1 1 calc R . .
C32 C 0.1686(11) -0.0672(5) -0.1081(5) 0.077(3) Uani 1 1 d . . .
H32A H 0.1851 -0.0649 -0.1644 0.116 Uiso 1 1 calc R . .
H32B H 0.0883 -0.1149 -0.1009 0.116 Uiso 1 1 calc R . .
H32C H 0.2495 -0.0756 -0.0808 0.116 Uiso 1 1 calc R . .
C33 C 0.2055(4) 0.5136(3) 0.6113(3) 0.047(2) Uani 1 1 d G . .
H33 H 0.1322 0.4818 0.5761 0.057 Uiso 1 1 calc R . .
C34 C 0.1854(5) 0.5221(3) 0.6935(3) 0.055(2) Uani 1 1 d G . .
H34 H 0.0985 0.4960 0.7133 0.066 Uiso 1 1 calc R . .
C35 C 0.2950(6) 0.5697(4) 0.7460(2) 0.056(2) Uani 1 1 d G . .
H35 H 0.2815 0.5753 0.8010 0.067 Uiso 1 1 calc R . .
C36 C 0.4247(5) 0.6087(3) 0.7164(3) 0.056(2) Uani 1 1 d G . .
H36 H 0.4981 0.6405 0.7516 0.067 Uiso 1 1 calc R . .
C37 C 0.4449(4) 0.6002(3) 0.6342(3) 0.049(2) Uani 1 1 d G . .
H37 H 0.5317 0.6263 0.6144 0.059 Uiso 1 1 calc R . .
C38 C 0.3353(5) 0.5527(3) 0.5817(2) 0.0313(16) Uani 1 1 d G . .
C39 C 0.3597(8) 0.5449(4) 0.4923(4) 0.0347(16) Uani 1 1 d . . .
H39 H 0.4280 0.5986 0.4803 0.042 Uiso 1 1 calc R . .
C40 C 0.2308(8) 0.5324(5) 0.4382(5) 0.050(2) Uani 1 1 d . . .
H40A H 0.2584 0.5410 0.3840 0.074 Uiso 1 1 calc R . .
H40B H 0.1806 0.5740 0.4563 0.074 Uiso 1 1 calc R . .
H40C H 0.1713 0.4743 0.4397 0.074 Uiso 1 1 calc R . .
C41 C 0.8214(6) 0.6485(3) 0.2659(2) 0.053(2) Uani 1 1 d G . .
H41 H 0.8411 0.6285 0.2145 0.064 Uiso 1 1 calc R . .
C42 C 0.8046(6) 0.7322(3) 0.2809(3) 0.063(3) Uani 1 1 d G . .
H42 H 0.8130 0.7683 0.2396 0.075 Uiso 1 1 calc R . .
C43 C 0.7751(6) 0.7619(3) 0.3578(4) 0.071(3) Uani 1 1 d G . .
H43 H 0.7639 0.8179 0.3678 0.086 Uiso 1 1 calc R . .
C44 C 0.7626(6) 0.7080(4) 0.4196(3) 0.074(3) Uani 1 1 d G . .
H44 H 0.7429 0.7279 0.4710 0.088 Uiso 1 1 calc R . .
C45 C 0.7794(6) 0.6243(4) 0.4045(3) 0.057(2) Uani 1 1 d G . .
H45 H 0.7710 0.5882 0.4459 0.068 Uiso 1 1 calc R . .
C46 C 0.8088(6) 0.5945(3) 0.3277(3) 0.0397(18) Uani 1 1 d G . .
C47 C 0.8282(7) 0.5038(4) 0.3130(4) 0.0361(17) Uani 1 1 d . . .
H47 H 0.8263 0.4793 0.3648 0.043 Uiso 1 1 calc R . .
C48 C 0.9679(8) 0.5017(5) 0.2738(5) 0.055(2) Uani 1 1 d . . .
H48A H 0.9746 0.4426 0.2666 0.082 Uiso 1 1 calc R . .
H48B H 1.0451 0.5367 0.3079 0.082 Uiso 1 1 calc R . .
H48C H 0.9707 0.5245 0.2224 0.082 Uiso 1 1 calc R . .
C49 C 1.0601(6) 0.7161(4) 0.7547(2) 0.066(3) Uani 1 1 d G . .
H49 H 1.0689 0.7256 0.8106 0.079 Uiso 1 1 calc R . .
C50 C 1.1687(5) 0.7576(4) 0.7085(4) 0.077(3) Uani 1 1 d G . .
H50 H 1.2502 0.7948 0.7333 0.093 Uiso 1 1 calc R . .
C51 C 1.1555(6) 0.7435(4) 0.6250(4) 0.083(3) Uani 1 1 d G . .
H51 H 1.2281 0.7712 0.5941 0.099 Uiso 1 1 calc R . .
C52 C 1.0336(7) 0.6879(4) 0.5878(2) 0.068(3) Uani 1 1 d G . .
H52 H 1.0248 0.6784 0.5320 0.081 Uiso 1 1 calc R . .
C53 C 0.9250(5) 0.6464(3) 0.6341(3) 0.054(2) Uani 1 1 d G . .
H53 H 0.8435 0.6092 0.6092 0.065 Uiso 1 1 calc R . .
C54 C 0.9382(5) 0.6605(3) 0.7175(3) 0.0348(16) Uani 1 1 d G . .
C55 C 0.8163(8) 0.6182(4) 0.7678(4) 0.0370(17) Uani 1 1 d . . .
H55 H 0.7436 0.6491 0.7628 0.044 Uiso 1 1 calc R . .
C56 C 0.8541(9) 0.6215(5) 0.8562(5) 0.058(2) Uani 1 1 d . . .
H56A H 0.9351 0.5998 0.8624 0.086 Uiso 1 1 calc R . .
H56B H 0.7767 0.5860 0.8822 0.086 Uiso 1 1 calc R . .
H56C H 0.8746 0.6807 0.8802 0.086 Uiso 1 1 calc R . .
C57 C 0.6965(6) 0.7275(4) 0.0422(3) 0.067(3) Uani 1 1 d G . .
H57 H 0.7192 0.7113 0.0917 0.081 Uiso 1 1 calc R . .
C58 C 0.7870(5) 0.7974(4) 0.0099(4) 0.082(3) Uani 1 1 d G . .
H58 H 0.8702 0.8280 0.0378 0.099 Uiso 1 1 calc R . .
C59 C 0.7532(7) 0.8217(3) -0.0641(4) 0.087(4) Uani 1 1 d G . .
H59 H 0.8137 0.8685 -0.0857 0.104 Uiso 1 1 calc R . .
C60 C 0.6288(8) 0.7760(4) -0.1059(3) 0.080(3) Uani 1 1 d G . .
H60 H 0.6062 0.7922 -0.1554 0.096 Uiso 1 1 calc R . .
C61 C 0.5383(5) 0.7061(4) -0.0736(3) 0.049(2) Uani 1 1 d G . .
H61 H 0.4552 0.6755 -0.1015 0.059 Uiso 1 1 calc R . .
C62 C 0.5722(5) 0.6818(3) 0.0004(3) 0.0366(17) Uani 1 1 d G . .
C63 C 0.4654(8) 0.6098(4) 0.0375(5) 0.0402(18) Uani 1 1 d . . .
H63 H 0.3734 0.6061 0.0125 0.048 Uiso 1 1 calc R . .
C64 C 0.4535(12) 0.6267(6) 0.1271(5) 0.079(3) Uani 1 1 d . . .
H64A H 0.3761 0.5829 0.1447 0.118 Uiso 1 1 calc R . .
H64B H 0.4381 0.6833 0.1393 0.118 Uiso 1 1 calc R . .
H64C H 0.5387 0.6246 0.1542 0.118 Uiso 1 1 calc R . .
N1 N 0.6028(6) 1.1096(3) 0.7230(3) 0.0346(14) Uani 1 1 d . . .
H1A H 0.6013 1.0993 0.6697 0.052 Uiso 1 1 calc R . .
H1B H 0.6280 1.1670 0.7369 0.052 Uiso 1 1 calc R . .
H1C H 0.5178 1.0866 0.7406 0.052 Uiso 1 1 calc R . .
N2 N 0.2874(6) 1.0386(3) 0.4782(3) 0.0339(13) Uani 1 1 d . . .
H2A H 0.2990 1.0373 0.4254 0.051 Uiso 1 1 calc R . .
H2B H 0.3709 1.0511 0.5040 0.051 Uiso 1 1 calc R . .
H2C H 0.2440 1.0793 0.4935 0.051 Uiso 1 1 calc R . .
N3 N 0.5105(6) 1.0242(3) 0.1885(3) 0.0298(13) Uani 1 1 d . . .
H3A H 0.5008 1.0447 0.1416 0.045 Uiso 1 1 calc R . .
H3B H 0.5849 1.0593 0.2162 0.045 Uiso 1 1 calc R . .
H3C H 0.4339 1.0220 0.2164 0.045 Uiso 1 1 calc R . .
N4 N 0.2772(5) 0.0865(3) -0.0680(3) 0.0292(13) Uani 1 1 d . . .
H4A H 0.2630 0.1375 -0.0495 0.044 Uiso 1 1 calc R . .
H4B H 0.3128 0.0907 -0.1165 0.044 Uiso 1 1 calc R . .
H4C H 0.3371 0.0727 -0.0345 0.044 Uiso 1 1 calc R . .
N5 N 0.4237(6) 0.4697(3) 0.4725(3) 0.0306(13) Uani 1 1 d . . .
H5A H 0.3631 0.4200 0.4827 0.046 Uiso 1 1 calc R . .
H5B H 0.5022 0.4781 0.5026 0.046 Uiso 1 1 calc R . .
H5C H 0.4435 0.4669 0.4207 0.046 Uiso 1 1 calc R . .
N6 N 0.7092(5) 0.4466(3) 0.2595(3) 0.0299(13) Uani 1 1 d . . .
H6A H 0.6281 0.4542 0.2767 0.045 Uiso 1 1 calc R . .
H6B H 0.7089 0.3909 0.2608 0.045 Uiso 1 1 calc R . .
H6C H 0.7202 0.4609 0.2092 0.045 Uiso 1 1 calc R . .
N7 N 0.7525(6) 0.5235(4) 0.7383(4) 0.0398(15) Uani 1 1 d . . .
H7A H 0.7307 0.5188 0.6858 0.060 Uiso 1 1 calc R . .
H7B H 0.6752 0.5027 0.7647 0.060 Uiso 1 1 calc R . .
H7C H 0.8140 0.4930 0.7468 0.060 Uiso 1 1 calc R . .
N8 N 0.4939(6) 0.5233(3) 0.0180(3) 0.0307(13) Uani 1 1 d . . .
H8D H 0.5698 0.5212 0.0463 0.046 Uiso 1 1 calc R . .
H8E H 0.5083 0.5158 -0.0343 0.046 Uiso 1 1 calc R . .
H8F H 0.4205 0.4812 0.0304 0.046 Uiso 1 1 calc R . .
O1W O 0.8884(6) 0.0449(4) 0.3555(4) 0.0634(17) Uani 1 1 d . . .
O2W O 0.1151(6) 0.4940(4) 0.9272(4) 0.084(2) Uani 1 1 d . . .
H1P H 0.1371 0.1208 0.6122 0.126 Uiso 1 1 d R . .
H2P H 0.2467 0.4400 0.1421 0.126 Uiso 1 1 d R . .
H3P H 0.7632 0.0603 0.4229 0.126 Uiso 1 1 d R . .
H4P H 1.0007 0.5062 -0.0075 0.126 Uiso 1 1 d R . .
H1W1 H 0.8600 0.0806 0.3141 0.126 Uiso 1 1 d R . .
H2W1 H 0.9933 0.0576 0.3511 0.126 Uiso 1 1 d R . .
H1W2 H 0.0932 0.4623 0.8718 0.126 Uiso 1 1 d R . .
H2W2 H 0.2128 0.4904 0.9410 0.126 Uiso 1 1 d R . .


_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 O11 1.727(4) . ?
Al1 O22 1.730(4) . ?
Al1 O12 1.732(4) . ?
Al1 O23 1.738(4) . ?
Al2 O27 1.723(4) . ?
Al2 O30 1.730(4) . ?
Al2 O1 1.732(4) 1_554 ?
Al2 O29 1.744(4) . ?
Al3 O16 1.729(4) . ?
Al3 O5 1.731(4) . ?
Al3 O7 1.734(4) . ?
Al3 O28 1.734(4) 1_556 ?
Al4 O15 1.720(5) . ?
Al4 O13 1.729(5) . ?
Al4 O21 1.747(4) . ?
Al4 O14 1.749(4) . ?
Al5 O2 1.708(5) 1_454 ?
Al5 O26 1.738(4) . ?
Al5 O4 1.740(5) 1_554 ?
Al5 O25 1.742(4) . ?
Al6 O19 1.716(5) 1_455 ?
Al6 O10 1.718(4) . ?
Al6 O8 1.738(4) . ?
Al6 O9 1.741(5) . ?
Al7 O6 1.720(4) 1_655 ?
Al7 O18 1.728(5) . ?
Al7 O3 1.738(4) . ?
Al7 O17 1.740(5) . ?
Al8 O24 1.708(5) 1_655 ?
Al8 O32 1.726(5) . ?
Al8 O20 1.726(5) . ?
Al8 O31 1.740(4) . ?
P1 O43 1.485(4) . ?
P1 O27 1.537(4) . ?
P1 O28 1.539(4) . ?
P1 O26 1.539(4) . ?
P2 O42 1.502(4) . ?
P2 O24 1.520(4) . ?
P2 O25 1.523(4) . ?
P2 O23 1.527(4) . ?
P3 O44 1.499(4) . ?
P3 O31 1.543(4) . ?
P3 O29 1.545(4) . ?
P3 O22 1.547(4) . ?
P4 O40 1.492(5) . ?
P4 O20 1.528(4) . ?
P4 O19 1.538(4) . ?
P4 O21 1.542(4) . ?
P5 O37 1.494(4) . ?
P5 O12 1.536(4) . ?
P5 O13 1.541(4) . ?
P5 O9 1.546(4) . ?
P6 O35 1.509(4) . ?
P6 O6 1.523(4) . ?
P6 O8 1.533(4) . ?
P6 O7 1.544(4) . ?
P7 O38 1.492(4) . ?
P7 O14 1.531(4) . ?
P7 O16 1.546(4) . ?
P7 O17 1.546(4) . ?
P8 O33 1.483(5) . ?
P8 O3 1.525(4) . ?
P8 O2 1.539(5) . ?
P8 O1 1.555(4) . ?
P9 O34 1.485(5) . ?
P9 O5 1.525(4) . ?
P9 O4 1.531(5) . ?
P9 O45 1.561(5) . ?
P10 O36 1.483(4) . ?
P10 O10 1.529(4) . ?
P10 O11 1.539(5) . ?
P10 O46 1.561(5) . ?
P11 O39 1.488(5) . ?
P11 O15 1.523(5) . ?
P11 O18 1.524(4) . ?
P11 O47 1.563(5) . ?
P12 O41 1.494(5) . ?
P12 O32 1.526(5) . ?
P12 O30 1.528(4) . ?
P12 O48 1.553(5) . ?
O1 Al2 1.732(4) 1_556 ?
O2 Al5 1.708(5) 1_656 ?
O4 Al5 1.739(5) 1_556 ?
O6 Al7 1.720(4) 1_455 ?
O19 Al6 1.716(5) 1_655 ?
O24 Al8 1.708(5) 1_455 ?
O28 Al3 1.734(4) 1_554 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.520(8) . ?
C7 N1 1.489(9) . ?
C7 C8 1.537(13) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.522(8) . ?
C15 N2 1.500(8) . ?
C15 C16 1.509(10) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.515(8) . ?
C23 C24 1.501(11) . ?
C23 N3 1.506(8) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.503(8) . ?
C31 N4 1.488(8) . ?
C31 C32 1.513(11) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.515(8) . ?
C39 C40 1.509(9) . ?
C39 N5 1.511(8) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.508(8) . ?
C47 N6 1.505(7) . ?
C47 C48 1.545(10) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.523(8) . ?
C55 N7 1.508(8) . ?
C55 C56 1.510(10) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.526(8) . ?
C63 N8 1.488(8) . ?
C63 C64 1.508(11) . ?

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
O11 Al1 O22 106.9(2) . . ?
O11 Al1 O12 109.1(2) . . ?
O22 Al1 O12 110.3(2) . . ?
O11 Al1 O23 109.5(2) . . ?
O22 Al1 O23 109.1(2) . . ?
O12 Al1 O23 111.7(2) . . ?
O27 Al2 O30 111.7(2) . . ?
O27 Al2 O1 108.3(2) . 1_554 ?
O30 Al2 O1 111.4(2) . 1_554 ?
O27 Al2 O29 104.0(2) . . ?
O30 Al2 O29 112.7(2) . . ?
O1 Al2 O29 108.6(2) 1_554 . ?
O16 Al3 O5 108.8(2) . . ?
O16 Al3 O7 107.3(2) . . ?
O5 Al3 O7 110.6(2) . . ?
O16 Al3 O28 109.6(2) . 1_556 ?
O5 Al3 O28 108.8(2) . 1_556 ?
O7 Al3 O28 111.8(2) . 1_556 ?
O15 Al4 O13 110.1(2) . . ?
O15 Al4 O21 110.5(2) . . ?
O13 Al4 O21 109.1(2) . . ?
O15 Al4 O14 112.2(2) . . ?
O13 Al4 O14 108.2(2) . . ?
O21 Al4 O14 106.6(2) . . ?
O2 Al5 O26 108.7(2) 1_454 . ?
O2 Al5 O4 111.3(2) 1_454 1_554 ?
O26 Al5 O4 111.9(2) . 1_554 ?
O2 Al5 O25 107.2(2) 1_454 . ?
O26 Al5 O25 111.2(2) . . ?
O4 Al5 O25 106.6(2) 1_554 . ?
O19 Al6 O10 112.0(2) 1_455 . ?
O19 Al6 O8 107.9(2) 1_455 . ?
O10 Al6 O8 106.0(2) . . ?
O19 Al6 O9 109.7(2) 1_455 . ?
O10 Al6 O9 109.8(2) . . ?
O8 Al6 O9 111.5(2) . . ?
O6 Al7 O18 107.4(2) 1_655 . ?
O6 Al7 O3 110.1(2) 1_655 . ?
O18 Al7 O3 106.3(2) . . ?
O6 Al7 O17 108.1(2) 1_655 . ?
O18 Al7 O17 112.3(2) . . ?
O3 Al7 O17 112.6(2) . . ?
O24 Al8 O32 110.3(2) 1_655 . ?
O24 Al8 O20 111.1(2) 1_655 . ?
O32 Al8 O20 106.1(2) . . ?
O24 Al8 O31 106.4(2) 1_655 . ?
O32 Al8 O31 111.3(2) . . ?
O20 Al8 O31 111.8(2) . . ?
O43 P1 O27 112.6(2) . . ?
O43 P1 O28 109.2(2) . . ?
O27 P1 O28 108.0(3) . . ?
O43 P1 O26 113.7(3) . . ?
O27 P1 O26 105.4(2) . . ?
O28 P1 O26 107.7(3) . . ?
O42 P2 O24 111.4(3) . . ?
O42 P2 O25 112.2(2) . . ?
O24 P2 O25 108.7(3) . . ?
O42 P2 O23 112.8(2) . . ?
O24 P2 O23 106.6(3) . . ?
O25 P2 O23 104.7(3) . . ?
O44 P3 O31 113.3(3) . . ?
O44 P3 O29 109.7(2) . . ?
O31 P3 O29 107.4(2) . . ?
O44 P3 O22 111.7(3) . . ?
O31 P3 O22 106.2(2) . . ?
O29 P3 O22 108.3(2) . . ?
O40 P4 O20 113.9(3) . . ?
O40 P4 O19 111.9(3) . . ?
O20 P4 O19 106.9(2) . . ?
O40 P4 O21 111.6(3) . . ?
O20 P4 O21 105.5(3) . . ?
O19 P4 O21 106.6(2) . . ?
O37 P5 O12 109.9(2) . . ?
O37 P5 O13 112.8(3) . . ?
O12 P5 O13 107.7(2) . . ?
O37 P5 O9 112.2(2) . . ?
O12 P5 O9 108.8(3) . . ?
O13 P5 O9 105.2(2) . . ?
O35 P6 O6 112.7(3) . . ?
O35 P6 O8 112.1(2) . . ?
O6 P6 O8 108.8(3) . . ?
O35 P6 O7 112.0(2) . . ?
O6 P6 O7 106.3(2) . . ?
O8 P6 O7 104.4(2) . . ?
O38 P7 O14 109.8(3) . . ?
O38 P7 O16 112.5(3) . . ?
O14 P7 O16 107.2(2) . . ?
O38 P7 O17 113.7(2) . . ?
O14 P7 O17 108.7(3) . . ?
O16 P7 O17 104.6(2) . . ?
O33 P8 O3 113.5(3) . . ?
O33 P8 O2 112.4(3) . . ?
O3 P8 O2 107.0(3) . . ?
O33 P8 O1 112.6(3) . . ?
O3 P8 O1 104.6(2) . . ?
O2 P8 O1 106.2(2) . . ?
O34 P9 O5 111.0(3) . . ?
O34 P9 O4 112.2(3) . . ?
O5 P9 O4 109.7(3) . . ?
O34 P9 O45 109.6(3) . . ?
O5 P9 O45 107.6(3) . . ?
O4 P9 O45 106.5(3) . . ?
O36 P10 O10 112.3(3) . . ?
O36 P10 O11 109.8(3) . . ?
O10 P10 O11 109.9(3) . . ?
O36 P10 O46 110.9(3) . . ?
O10 P10 O46 106.0(3) . . ?
O11 P10 O46 107.8(3) . . ?
O39 P11 O15 111.9(3) . . ?
O39 P11 O18 112.1(3) . . ?
O15 P11 O18 108.7(3) . . ?
O39 P11 O47 106.9(3) . . ?
O15 P11 O47 109.8(3) . . ?
O18 P11 O47 107.4(3) . . ?
O41 P12 O32 113.0(3) . . ?
O41 P12 O30 112.0(3) . . ?
O32 P12 O30 108.5(3) . . ?
O41 P12 O48 107.0(3) . . ?
O32 P12 O48 107.6(3) . . ?
O30 P12 O48 108.6(3) . . ?
P8 O1 Al2 139.9(3) . 1_556 ?
P8 O2 Al5 156.6(3) . 1_656 ?
P8 O3 Al7 149.9(3) . . ?
P9 O4 Al5 155.2(3) . 1_556 ?
P9 O5 Al3 150.1(3) . . ?
P6 O6 Al7 146.5(3) . 1_455 ?
P6 O7 Al3 137.8(3) . . ?
P6 O8 Al6 144.7(3) . . ?
P5 O9 Al6 133.3(3) . . ?
P10 O10 Al6 163.0(4) . . ?
P10 O11 Al1 144.8(3) . . ?
P5 O12 Al1 142.3(3) . . ?
P5 O13 Al4 145.1(3) . . ?
P7 O14 Al4 139.4(3) . . ?
P11 O15 Al4 156.3(3) . . ?
P7 O16 Al3 135.1(3) . . ?
P7 O17 Al7 129.6(3) . . ?
P11 O18 Al7 151.2(3) . . ?
P4 O19 Al6 149.8(3) . 1_655 ?
P4 O20 Al8 150.9(3) . . ?
P4 O21 Al4 133.1(3) . . ?
P3 O22 Al1 131.6(3) . . ?
P2 O23 Al1 139.5(3) . . ?
P2 O24 Al8 157.0(3) . 1_455 ?
P2 O25 Al5 146.8(3) . . ?
P1 O26 Al5 132.8(3) . . ?
P1 O27 Al2 142.8(3) . . ?
P1 O28 Al3 138.6(3) . 1_554 ?
P3 O29 Al2 139.7(3) . . ?
P12 O30 Al2 152.9(3) . . ?
P3 O31 Al8 132.2(3) . . ?
P12 O32 Al8 155.4(3) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 117.9(5) . . ?
C1 C6 C7 121.9(5) . . ?
N1 C7 C6 112.4(6) . . ?
N1 C7 C8 108.9(8) . . ?
C6 C7 C8 110.2(7) . . ?
C10 C9 C14 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 C15 118.6(4) . . ?
C9 C14 C15 121.4(4) . . ?
N2 C15 C16 109.1(6) . . ?
N2 C15 C14 109.6(5) . . ?
C16 C15 C14 115.6(6) . . ?
C18 C17 C22 120.0 . . ?
C19 C18 C17 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C23 119.7(5) . . ?
C17 C22 C23 120.2(5) . . ?
C24 C23 N3 108.8(6) . . ?
C24 C23 C22 113.2(6) . . ?
N3 C23 C22 110.3(5) . . ?
C26 C25 C30 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 119.3(5) . . ?
C25 C30 C31 120.7(5) . . ?
N4 C31 C30 110.2(5) . . ?
N4 C31 C32 108.0(6) . . ?
C30 C31 C32 114.4(6) . . ?
C34 C33 C38 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C39 119.0(4) . . ?
C33 C38 C39 121.0(4) . . ?
C40 C39 N5 109.0(5) . . ?
C40 C39 C38 115.2(6) . . ?
N5 C39 C38 108.9(5) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C47 119.1(4) . . ?
C41 C46 C47 120.9(4) . . ?
N6 C47 C46 109.8(5) . . ?
N6 C47 C48 108.4(5) . . ?
C46 C47 C48 113.4(6) . . ?
C50 C49 C54 120.0 . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 C55 119.8(4) . . ?
C49 C54 C55 120.2(4) . . ?
N7 C55 C56 106.9(6) . . ?
N7 C55 C54 111.9(5) . . ?
C56 C55 C54 114.3(6) . . ?
C58 C57 C62 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 C63 118.8(4) . . ?
C57 C62 C63 121.0(4) . . ?
N8 C63 C64 109.9(6) . . ?
N8 C63 C62 111.2(6) . . ?
C64 C63 C62 114.4(6) . . ?

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
N1 H1A O39 0.89 1.87 2.741(7) 165.2 1_565
N1 H1B O1 0.89 2.33 3.116(7) 147.9 1_565
N1 H1B O3 0.89 2.51 3.141(7) 128.3 1_565
N1 H1C O34 0.89 1.96 2.801(8) 157.0 1_565
N2 H2A O37 0.89 1.91 2.789(7) 168.4 1_565
N2 H2B O39 0.89 1.92 2.806(7) 179.0 1_565
N2 H2C O35 0.89 1.97 2.854(7) 175.5 1_565
N3 H3A O44 0.89 1.96 2.842(7) 172.5 1_565
N3 H3B O40 0.89 1.90 2.776(7) 169.3 1_565
N3 H3C O37 0.89 2.13 2.960(7) 154.7 1_565
N4 H4A O25 0.89 2.31 3.128(7) 153.5 .
N4 H4A O23 0.89 2.41 3.172(7) 143.5 .
N4 H4B O34 0.89 1.87 2.724(7) 161.3 1_554
N4 H4C O44 0.89 1.98 2.818(7) 156.6 .
N5 H5A O7 0.89 2.34 3.089(7) 142.1 .
N5 H5A O8 0.89 2.36 3.195(7) 155.6 .
N5 H5B O38 0.89 2.03 2.903(7) 166.2 .
N5 H5C O36 0.89 1.86 2.736(7) 166.5 .
N6 H6A O36 0.89 1.95 2.843(7) 177.4 .
N6 H6A O11 0.89 2.56 3.023(6) 113.0 .
N6 H6B O21 0.89 2.21 3.046(7) 156.3 .
N6 H6C O41 0.89 1.87 2.759(7) 172.1 .
N7 H7A O38 0.89 2.13 2.991(7) 162.1 .
N7 H7B O43 0.89 2.24 3.096(8) 162.4 1_556
N7 H7B O28 0.89 2.41 3.085(7) 132.9 1_556
N7 H7C O33 0.89 1.91 2.769(8) 161.7 .
N8 H8D O41 0.89 1.94 2.813(7) 165.6 .
N8 H8E O43 0.89 1.88 2.757(7) 170.3 .
N8 H8F O42 0.89 2.00 2.890(6) 173.5 .
O45 H1P O35 1.07 1.54 2.575(6) 162.3 .
O46 H2P O42 0.94 1.78 2.663(6) 154.4 .
O47 H3P O1W 1.04 1.74 2.588(8) 136.4 .
O48 H4P O2W 0.99 1.62 2.594(8) 165.8 1_654
O1W H1W1 O40 1.02 1.75 2.733(8) 162.1 .
O1W H1W1 O19 1.02 2.55 3.160(7) 117.9 .
O1W H2W1 O9 1.01 2.25 3.085(7) 139.4 1_655
O2W H1W2 O33 1.00 2.14 2.939(8) 134.9 1_455
O2W H1W2 O26 1.00 2.62 3.152(7) 112.9 1_556
O2W H2W2 O42 1.01 2.62 3.236(9) 119.5 1_556

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.089
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_chemical_compound_source        
'Aluminum triisopropoxide, Orthophosphoric acid, Water, (S)-α-Methylbenzylamine'
####################################################################### 
# 
# 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 1059644'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        R-AlPO-CJ72
_chemical_name_common            ?
_chemical_melting_point          '190 decomposition'
_chemical_formula_moiety         '8(C8 H12 N1 1+), 2(H2O1), Al8 P12 O48 H4 8-'
_chemical_formula_sum            'C64 H104 Al8 N8 O50 P12'
_chemical_formula_weight         2373.03
_chemical_absolute_configuration unk

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.8831(5)
_cell_length_b                   15.9285(9)
_cell_length_c                   16.7042(9)
_cell_angle_alpha                95.2040(10)
_cell_angle_beta                 90.9300(10)
_cell_angle_gamma                105.3390(10)
_cell_volume                     2523.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4015
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.95

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_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    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_T_max  0.9364
_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            18675
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         28.27
_reflns_number_total             12391
_reflns_number_gt                8811
_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)+(0.0050P)²+0.0000P] 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   0.05(6)
_refine_ls_number_reflns         12391
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.841
_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
P1 P 0.80081(14) 0.75758(9) 0.52550(8) 0.0241(3) Uani 1 1 d . . .
P2 P 0.66647(14) 0.42325(9) -0.01115(8) 0.0231(3) Uani 1 1 d . . .
P3 P 0.20901(15) 0.73029(9) 0.30569(7) 0.0230(3) Uani 1 1 d . . .
P4 P 0.13164(14) 0.46710(9) 0.77837(7) 0.0211(3) Uani 1 1 d . . .
P5 P 0.59917(13) 0.54937(9) 0.24488(8) 0.0213(3) Uani 1 1 d . . .
P6 P 0.79254(13) 0.49764(9) 0.48750(7) 0.0186(3) Uani 1 1 d . . .
P7 P 0.30290(13) 0.60545(9) 0.49464(7) 0.0187(3) Uani 1 1 d . . .
P8 P 1.15512(13) 0.72234(9) 0.73235(7) 0.0180(3) Uani 1 1 d . . .
P9 P 0.88225(13) 0.68520(8) -0.00484(7) 0.0177(3) Uani 1 1 d . . .
P10 P 0.29067(13) 0.58339(9) 0.00199(7) 0.0178(3) Uani 1 1 d . . .
P11 P 0.03798(13) 0.47177(8) 0.21478(7) 0.0187(3) Uani 1 1 d . . .
P12 P 0.64777(13) 0.64349(9) -0.24273(7) 0.0205(3) Uani 1 1 d . . .
Al1 Al 0.58963(15) 0.59080(10) -0.06668(8) 0.0188(3) Uani 1 1 d . . .
Al2 Al 0.59144(15) 0.59222(10) 0.43257(8) 0.0202(3) Uani 1 1 d . . .
Al3 Al 0.03891(15) 0.56362(10) 0.38418(8) 0.0190(3) Uani 1 1 d . . .
Al4 Al 0.84035(15) 0.55938(10) 0.12802(8) 0.0170(3) Uani 1 1 d . . .
Al5 Al 0.87075(15) 0.62560(10) 0.64058(8) 0.0192(3) Uani 1 1 d . . .
Al6 Al 0.34234(15) 0.60721(10) 0.68058(8) 0.0187(3) Uani 1 1 d . . .
Al7 Al 1.08122(15) 0.62576(10) -0.11506(8) 0.0179(3) Uani 1 1 d . . .
Al8 Al 0.31921(15) 0.59397(10) 0.18980(8) 0.0196(3) Uani 1 1 d . . .
O1 O 0.7515(4) 0.8381(3) 0.5612(2) 0.0474(11) Uani 1 1 d . . .
O2 O 0.5420(4) 0.3466(2) 0.0112(2) 0.0401(10) Uani 1 1 d . . .
O3 O 0.3140(4) 0.7848(2) 0.3743(2) 0.0333(10) Uani 1 1 d . . .
O4 O 0.2076(4) 0.4212(2) 0.8367(2) 0.0332(9) Uani 1 1 d . . .
O5 O 0.9218(4) 0.7910(2) 0.47437(19) 0.0350(10) Uani 1 1 d . . .
O6 O 0.5630(4) 0.4527(2) 0.2400(2) 0.0386(10) Uani 1 1 d . . .
O7 O 0.7563(4) 0.3858(2) -0.0674(2) 0.0345(10) Uani 1 1 d . . .
O8 O 0.7990(4) 0.4052(2) 0.4704(2) 0.0305(9) Uani 1 1 d . . .
O9 O 0.3194(4) 0.7028(2) 0.49865(19) 0.0279(9) Uani 1 1 d . . .
O10 O 0.0247(4) 0.4016(2) 0.7247(2) 0.0315(9) Uani 1 1 d . . .
O11 O 1.1524(4) 0.8136(2) 0.71938(19) 0.0284(9) Uani 1 1 d . . .
O12 O 0.9661(4) 0.7785(2) -0.00323(19) 0.0284(9) Uani 1 1 d . . .
O13 O 0.2217(4) 0.4868(2) -0.01025(19) 0.0299(9) Uani 1 1 d . . .
O14 O -0.0352(4) 0.3816(2) 0.1804(2) 0.0318(9) Uani 1 1 d . . .
O15 O 0.8416(4) 0.7131(2) 0.59500(19) 0.0335(9) Uani 1 1 d . . .
O16 O 0.6771(4) 0.6949(2) 0.4775(2) 0.0314(9) Uani 1 1 d . . .
O17 O 0.6253(4) 0.5934(2) 0.33125(18) 0.0318(10) Uani 1 1 d . . .
O18 O 0.6433(3) 0.5089(2) 0.4760(2) 0.0263(8) Uani 1 1 d . . .
O19 O 0.7345(3) 0.5890(2) 0.20237(18) 0.0240(8) Uani 1 1 d . . .
O20 O 0.4835(4) 0.5836(3) 0.2060(2) 0.0356(10) Uani 1 1 d . . .
O21 O 0.7487(4) 0.4677(2) 0.06640(19) 0.0295(9) Uani 1 1 d . . .
O22 O 0.6023(4) 0.4880(2) -0.0484(2) 0.0367(10) Uani 1 1 d . . .
O23 O 0.7236(3) 0.6732(2) -0.01447(19) 0.0238(8) Uani 1 1 d . . .
O24 O 0.2044(3) 0.6382(2) -0.03691(18) 0.0244(8) Uani 1 1 d . . .
O25 O 0.9088(3) 0.6493(2) 0.07482(18) 0.0241(8) Uani 1 1 d . . .
O26 O -0.0149(3) 0.5413(2) 0.17437(19) 0.0252(8) Uani 1 1 d . . .
O27 O 0.3066(4) 0.6187(2) 0.09115(18) 0.0245(8) Uani 1 1 d . . .
O28 O 0.4344(4) 0.6064(2) -0.0333(2) 0.0316(9) Uani 1 1 d . . .
O29 O 0.2914(4) 0.6821(2) 0.25028(19) 0.0311(9) Uani 1 1 d . . .
O30 O 0.0953(4) 0.6648(2) 0.34648(19) 0.0266(8) Uani 1 1 d . . .
O31 O 0.1453(4) 0.7894(2) 0.2620(2) 0.0330(9) Uani 1 1 d . . .
O32 O 0.4145(3) 0.5771(2) 0.44561(19) 0.0279(9) Uani 1 1 d . . .
O33 O 0.1604(3) 0.5516(2) 0.45558(19) 0.0243(8) Uani 1 1 d . . .
O34 O 0.8455(4) 0.5310(2) 0.57425(19) 0.0269(9) Uani 1 1 d . . .
O35 O 0.3041(4) 0.5735(2) 0.57953(18) 0.0267(9) Uani 1 1 d . . .
O36 O 0.2462(4) 0.5227(2) 0.73146(19) 0.0302(9) Uani 1 1 d . . .
O37 O 0.0576(4) 0.5245(2) 0.83043(19) 0.0253(8) Uani 1 1 d . . .
O38 O 0.5994(4) 0.5947(2) -0.16871(18) 0.0326(10) Uani 1 1 d . . .
O39 O 0.5198(3) 0.6248(2) -0.30148(19) 0.0266(9) Uani 1 1 d . . .
O40 O 0.7108(4) 0.7393(2) -0.2230(2) 0.0325(9) Uani 1 1 d . . .
O41 O 0.7537(3) 0.5984(2) -0.28211(18) 0.0221(8) Uani 1 1 d . . .
O42 O 1.0402(3) 0.6526(2) 0.68092(18) 0.0255(8) Uani 1 1 d . . .
O43 O 1.2950(3) 0.7039(2) 0.70938(19) 0.0248(8) Uani 1 1 d . . .
O44 O 1.1322(4) 0.7072(2) 0.82152(18) 0.0264(9) Uani 1 1 d . . .
O45 O 0.0097(4) 0.4812(2) 0.30555(18) 0.0284(9) Uani 1 1 d . . .
O46 O 0.1976(3) 0.4963(2) 0.2059(2) 0.0277(8) Uani 1 1 d . . .
O47 O 0.8840(3) 0.5601(2) 0.43169(19) 0.0272(9) Uani 1 1 d . . .
O48 O 0.9211(3) 0.6263(2) -0.07470(18) 0.0247(8) Uani 1 1 d . . .
C1 C 0.1389(4) 0.3183(2) 0.45278(15) 0.0293(13) Uani 1 1 d G . .
C2 C 0.2679(3) 0.3575(2) 0.4224(2) 0.0421(16) Uani 1 1 d G . .
H2 H 0.3419 0.3893 0.4571 0.051 Uiso 1 1 calc R . .
C3 C 0.2864(4) 0.3493(3) 0.3400(2) 0.0500(18) Uani 1 1 d G . .
H3 H 0.3727 0.3756 0.3196 0.060 Uiso 1 1 calc R . .
C4 C 0.1758(5) 0.3019(3) 0.28802(16) 0.0484(18) Uani 1 1 d G . .
H4 H 0.1881 0.2964 0.2329 0.058 Uiso 1 1 calc R . .
C5 C 0.0467(4) 0.2626(3) 0.3184(2) 0.0512(19) Uani 1 1 d G . .
H5 H -0.0272 0.2309 0.2837 0.061 Uiso 1 1 calc R . .
C6 C 0.0283(3) 0.2708(2) 0.4008(2) 0.0405(15) Uani 1 1 d G . .
H6 H -0.0580 0.2446 0.4212 0.049 Uiso 1 1 calc R . .
C7 C 0.1135(6) 0.3259(3) 0.5422(3) 0.0309(13) Uani 1 1 d . . .
H7 H 0.0457 0.2718 0.5541 0.037 Uiso 1 1 calc R . .
C8 C 0.2420(6) 0.3384(4) 0.5952(3) 0.0480(18) Uani 1 1 d . . .
H8A H 0.2160 0.3353 0.6502 0.072 Uiso 1 1 calc R . .
H8B H 0.3053 0.3946 0.5895 0.072 Uiso 1 1 calc R . .
H8C H 0.2874 0.2933 0.5798 0.072 Uiso 1 1 calc R . .
N1 N 0.0480(5) 0.4011(3) 0.5619(2) 0.0299(11) Uani 1 1 d . . .
H1A H 0.1061 0.4507 0.5492 0.045 Uiso 1 1 calc R . .
H1B H 0.0325 0.4058 0.6143 0.045 Uiso 1 1 calc R . .
H1C H -0.0330 0.3910 0.5339 0.045 Uiso 1 1 calc R . .
C9 C 0.2120(4) 0.9922(2) 0.5751(2) 0.0326(14) Uani 1 1 d G . .
C10 C 0.2916(4) 1.0574(3) 0.6309(2) 0.0485(17) Uani 1 1 d G . .
H10 H 0.3831 1.0576 0.6450 0.058 Uiso 1 1 calc R . .
C11 C 0.2344(5) 1.1222(2) 0.6656(2) 0.063(2) Uani 1 1 d G . .
H11 H 0.2876 1.1658 0.7029 0.075 Uiso 1 1 calc R . .
C12 C 0.0976(5) 1.1219(2) 0.6445(3) 0.065(2) Uani 1 1 d G . .
H12 H 0.0594 1.1653 0.6677 0.077 Uiso 1 1 calc R . .
C13 C 0.0181(4) 1.0568(3) 0.5887(3) 0.059(2) Uani 1 1 d G . .
H13 H -0.0734 1.0565 0.5746 0.070 Uiso 1 1 calc R . .
C14 C 0.0753(4) 0.9919(2) 0.5540(2) 0.0429(16) Uani 1 1 d G . .
H14 H 0.0220 0.9484 0.5167 0.051 Uiso 1 1 calc R . .
C15 C 0.2716(6) 0.9209(4) 0.5362(3) 0.0374(15) Uani 1 1 d . . .
H15 H 0.2625 0.9221 0.4779 0.045 Uiso 1 1 calc R . .
C16 C 0.4246(6) 0.9296(4) 0.5568(4) 0.057(2) Uani 1 1 d . . .
H16A H 0.4525 0.8820 0.5288 0.086 Uiso 1 1 calc R . .
H16B H 0.4375 0.9285 0.6137 0.086 Uiso 1 1 calc R . .
H16C H 0.4809 0.9840 0.5409 0.086 Uiso 1 1 calc R . .
N2 N 0.1829(4) 0.8334(3) 0.5558(2) 0.0299(11) Uani 1 1 d . . .
H2A H 0.1731 0.8342 0.6087 0.045 Uiso 1 1 calc R . .
H2B H 0.2244 0.7920 0.5393 0.045 Uiso 1 1 calc R . .
H2C H 0.0988 0.8221 0.5310 0.045 Uiso 1 1 calc R . .
C17 C 0.0738(4) 1.0010(3) 0.8985(3) 0.0379(15) Uani 1 1 d G . .
C18 C 0.1868(5) 1.0339(3) 0.8515(2) 0.065(2) Uani 1 1 d G . .
H18 H 0.1835 1.0143 0.7972 0.078 Uiso 1 1 calc R . .
C19 C 0.3048(4) 1.0961(3) 0.8858(4) 0.102(3) Uani 1 1 d G . .
H19 H 0.3804 1.1181 0.8544 0.123 Uiso 1 1 calc R . .
C20 C 0.3097(5) 1.1253(3) 0.9670(4) 0.101(4) Uani 1 1 d G . .
H20 H 0.3886 1.1669 0.9900 0.122 Uiso 1 1 calc R . .
C21 C 0.1967(6) 1.0924(3) 1.0140(3) 0.093(3) Uani 1 1 d G . .
H21 H 0.1999 1.1120 1.0684 0.112 Uiso 1 1 calc R . .
C22 C 0.0787(5) 1.0303(3) 0.9798(2) 0.061(2) Uani 1 1 d G . .
H22 H 0.0030 1.0083 1.0112 0.074 Uiso 1 1 calc R . .
C23 C -0.0587(6) 0.9377(4) 0.8601(3) 0.0351(14) Uani 1 1 d . . .
H23 H -0.1334 0.9351 0.8984 0.042 Uiso 1 1 calc R . .
C24 C -0.1082(8) 0.9632(5) 0.7833(5) 0.082(3) Uani 1 1 d . . .
H24A H -0.0403 0.9616 0.7431 0.122 Uiso 1 1 calc R . .
H24B H -0.1197 1.0212 0.7920 0.122 Uiso 1 1 calc R . .
H24C H -0.1965 0.9230 0.7654 0.122 Uiso 1 1 calc R . .
N3 N -0.0385(4) 0.8459(3) 0.8455(2) 0.0286(11) Uani 1 1 d . . .
H3A H -0.0246 0.8264 0.8924 0.043 Uiso 1 1 calc R . .
H3B H 0.0357 0.8475 0.8155 0.043 Uiso 1 1 calc R . .
H3C H -0.1148 0.8102 0.8199 0.043 Uiso 1 1 calc R . .
C25 C 0.5340(4) 0.2102(2) 0.3171(2) 0.0318(13) Uani 1 1 d G . .
C26 C 0.4113(4) 0.1553(3) 0.28017(18) 0.060(2) Uani 1 1 d G . .
H26 H 0.4020 0.1459 0.2243 0.072 Uiso 1 1 calc R . .
C27 C 0.3026(4) 0.1143(3) 0.3267(3) 0.075(3) Uani 1 1 d G . .
H27 H 0.2206 0.0775 0.3020 0.090 Uiso 1 1 calc R . .
C28 C 0.3166(4) 0.1282(3) 0.4101(3) 0.070(2) Uani 1 1 d G . .
H28 H 0.2439 0.1008 0.4413 0.084 Uiso 1 1 calc R . .
C29 C 0.4392(5) 0.1832(3) 0.44703(18) 0.061(2) Uani 1 1 d G . .
H29 H 0.4486 0.1926 0.5029 0.073 Uiso 1 1 calc R . .
C30 C 0.5479(4) 0.2242(3) 0.4005(2) 0.0485(17) Uani 1 1 d G . .
H30 H 0.6300 0.2610 0.4252 0.058 Uiso 1 1 calc R . .
C31 C 0.6531(6) 0.2525(3) 0.2661(3) 0.0336(14) Uani 1 1 d . . .
H31 H 0.7252 0.2210 0.2705 0.040 Uiso 1 1 calc R . .
C32 C 0.6178(7) 0.2505(4) 0.1779(3) 0.058(2) Uani 1 1 d . . .
H32A H 0.5404 0.2754 0.1712 0.086 Uiso 1 1 calc R . .
H32B H 0.5926 0.1910 0.1540 0.086 Uiso 1 1 calc R . .
H32C H 0.6979 0.2836 0.1521 0.086 Uiso 1 1 calc R . .
N4 N 0.7201(5) 0.3463(3) 0.2962(3) 0.0394(12) Uani 1 1 d . . .
H4A H 0.7313 0.3512 0.3495 0.059 Uiso 1 1 calc R . .
H4B H 0.6653 0.3793 0.2822 0.059 Uiso 1 1 calc R . .
H4C H 0.8034 0.3641 0.2747 0.059 Uiso 1 1 calc R . .
C33 C 0.6633(4) 0.2769(2) 0.7075(2) 0.0331(14) Uani 1 1 d G . .
C34 C 0.6500(4) 0.2224(3) 0.76904(18) 0.0512(18) Uani 1 1 d G . .
H34 H 0.6300 0.2421 0.8205 0.061 Uiso 1 1 calc R . .
C35 C 0.6666(5) 0.1385(3) 0.7537(3) 0.061(2) Uani 1 1 d G . .
H35 H 0.6577 0.1021 0.7948 0.073 Uiso 1 1 calc R . .
C36 C 0.6964(5) 0.1091(2) 0.6768(3) 0.069(2) Uani 1 1 d G . .
H36 H 0.7075 0.0530 0.6665 0.083 Uiso 1 1 calc R . .
C37 C 0.7097(5) 0.1636(3) 0.6153(2) 0.063(2) Uani 1 1 d G . .
H37 H 0.7297 0.1440 0.5638 0.076 Uiso 1 1 calc R . .
C38 C 0.6932(4) 0.2475(3) 0.6306(2) 0.0496(18) Uani 1 1 d G . .
H38 H 0.7021 0.2839 0.5895 0.060 Uiso 1 1 calc R . .
C39 C 0.6442(6) 0.3668(4) 0.7222(3) 0.0358(15) Uani 1 1 d . . .
H39 H 0.6456 0.3909 0.6702 0.043 Uiso 1 1 calc R . .
C40 C 0.5044(6) 0.3693(4) 0.7611(4) 0.0546(19) Uani 1 1 d . . .
H40A H 0.5025 0.3485 0.8133 0.082 Uiso 1 1 calc R . .
H40B H 0.4274 0.3327 0.7278 0.082 Uiso 1 1 calc R . .
H40C H 0.4965 0.4283 0.7663 0.082 Uiso 1 1 calc R . .
N5 N 0.7629(4) 0.4245(3) 0.7742(2) 0.0308(11) Uani 1 1 d . . .
H5A H 0.7531 0.4109 0.8247 0.046 Uiso 1 1 calc R . .
H5B H 0.7626 0.4801 0.7723 0.046 Uiso 1 1 calc R . .
H5C H 0.8437 0.4169 0.7566 0.046 Uiso 1 1 calc R . .
C41 C 0.3967(4) 0.8580(2) 0.02714(17) 0.0320(14) Uani 1 1 d G . .
C42 C 0.5141(4) 0.8266(2) 0.0154(2) 0.0488(17) Uani 1 1 d G . .
H42 H 0.5516 0.8039 0.0573 0.059 Uiso 1 1 calc R . .
C43 C 0.5754(4) 0.8290(3) -0.0590(3) 0.065(2) Uani 1 1 d G . .
H43 H 0.6540 0.8080 -0.0668 0.078 Uiso 1 1 calc R . .
C44 C 0.5193(5) 0.8628(3) -0.1215(2) 0.062(2) Uani 1 1 d G . .
H44 H 0.5604 0.8644 -0.1713 0.075 Uiso 1 1 calc R . .
C45 C 0.4020(5) 0.8942(3) -0.10979(19) 0.0506(18) Uani 1 1 d G . .
H45 H 0.3644 0.9169 -0.1517 0.061 Uiso 1 1 calc R . .
C46 C 0.3406(3) 0.8918(2) -0.0354(2) 0.0436(16) Uani 1 1 d G . .
H46 H 0.2621 0.9128 -0.0276 0.052 Uiso 1 1 calc R . .
C47 C 0.3318(6) 0.8535(4) 0.1084(3) 0.0355(15) Uani 1 1 d . . .
H47 H 0.3952 0.8375 0.1464 0.043 Uiso 1 1 calc R . .
C48 C 0.3017(9) 0.9388(4) 0.1427(4) 0.085(3) Uani 1 1 d . . .
H48A H 0.2712 0.9333 0.1967 0.127 Uiso 1 1 calc R . .
H48B H 0.2295 0.9506 0.1100 0.127 Uiso 1 1 calc R . .
H48C H 0.3856 0.9859 0.1429 0.127 Uiso 1 1 calc R . .
N6 N 0.1946(4) 0.7845(3) 0.1020(2) 0.0289(11) Uani 1 1 d . . .
H6A H 0.2068 0.7348 0.0786 0.043 Uiso 1 1 calc R . .
H6B H 0.1327 0.8017 0.0727 0.043 Uiso 1 1 calc R . .
H6C H 0.1627 0.7762 0.1510 0.043 Uiso 1 1 calc R . .
C49 C 0.7674(5) 0.8901(2) 0.3182(2) 0.0343(14) Uani 1 1 d G . .
C50 C 0.8923(4) 0.9532(3) 0.3403(3) 0.0531(18) Uani 1 1 d G . .
H50 H 0.9778 0.9402 0.3327 0.064 Uiso 1 1 calc R . .
C51 C 0.8893(5) 1.0358(2) 0.3737(3) 0.072(2) Uani 1 1 d G . .
H51 H 0.9729 1.0781 0.3884 0.087 Uiso 1 1 calc R . .
C52 C 0.7615(7) 1.0553(2) 0.3850(3) 0.083(3) Uani 1 1 d G . .
H52 H 0.7596 1.1106 0.4073 0.099 Uiso 1 1 calc R . .
C53 C 0.6367(5) 0.9922(4) 0.3629(3) 0.092(3) Uani 1 1 d G . .
H53 H 0.5512 1.0052 0.3705 0.111 Uiso 1 1 calc R . .
C54 C 0.6396(4) 0.9096(3) 0.3295(3) 0.069(2) Uani 1 1 d G . .
H54 H 0.5560 0.8673 0.3147 0.083 Uiso 1 1 calc R . .
C55 C 0.7653(7) 0.8017(4) 0.2739(4) 0.0457(17) Uani 1 1 d . . .
H55 H 0.6711 0.7624 0.2768 0.055 Uiso 1 1 calc R . .
C56 C 0.7969(11) 0.8103(5) 0.1861(4) 0.112(4) Uani 1 1 d . . .
H56A H 0.8936 0.8413 0.1818 0.168 Uiso 1 1 calc R . .
H56B H 0.7379 0.8419 0.1633 0.168 Uiso 1 1 calc R . .
H56C H 0.7792 0.7531 0.1576 0.168 Uiso 1 1 calc R . .
N7 N 0.8679(5) 0.7618(3) 0.3110(2) 0.0316(11) Uani 1 1 d . . .
H7A H 0.8784 0.7788 0.3635 0.047 Uiso 1 1 calc R . .
H7B H 0.9502 0.7789 0.2883 0.047 Uiso 1 1 calc R . .
H7C H 0.8365 0.7038 0.3035 0.047 Uiso 1 1 calc R . .
C57 C 0.8996(4) 0.1891(2) 0.0342(2) 0.0340(14) Uani 1 1 d G . .
C58 C 0.7756(4) 0.1426(3) -0.0074(2) 0.057(2) Uani 1 1 d G . .
H58 H 0.7529 0.1583 -0.0572 0.069 Uiso 1 1 calc R . .
C59 C 0.6857(4) 0.0727(3) 0.0254(3) 0.082(3) Uani 1 1 d G . .
H59 H 0.6027 0.0416 -0.0025 0.098 Uiso 1 1 calc R . .
C60 C 0.7197(5) 0.0493(2) 0.0997(3) 0.076(3) Uani 1 1 d G . .
H60 H 0.6595 0.0026 0.1217 0.091 Uiso 1 1 calc R . .
C61 C 0.8437(6) 0.0958(3) 0.1413(2) 0.072(2) Uani 1 1 d G . .
H61 H 0.8665 0.0802 0.1911 0.086 Uiso 1 1 calc R . .
C62 C 0.9337(4) 0.1657(3) 0.1086(2) 0.0481(18) Uani 1 1 d G . .
H62 H 1.0166 0.1968 0.1364 0.058 Uiso 1 1 calc R . .
C63 C 1.0069(6) 0.2599(4) -0.0026(3) 0.0361(14) Uani 1 1 d . . .
H63 H 1.0993 0.2631 0.0217 0.043 Uiso 1 1 calc R . .
C64 C 1.0157(9) 0.2450(4) -0.0942(4) 0.079(3) Uani 1 1 d . . .
H64A H 1.0872 0.2920 -0.1124 0.118 Uiso 1 1 calc R . .
H64B H 0.9269 0.2430 -0.1196 0.118 Uiso 1 1 calc R . .
H64C H 1.0383 0.1906 -0.1079 0.118 Uiso 1 1 calc R . .
N8 N 0.9779(4) 0.3478(3) 0.0168(2) 0.0294(11) Uani 1 1 d . . .
H8D H 0.9599 0.3545 0.0686 0.044 Uiso 1 1 calc R . .
H8E H 0.9041 0.3506 -0.0131 0.044 Uiso 1 1 calc R . .
H8F H 1.0526 0.3900 0.0061 0.044 Uiso 1 1 calc R . .
O1W O 0.5841(5) 0.8267(3) 0.6787(2) 0.0553(12) Uani 1 1 d . . .
O2W O 0.3543(5) 0.3783(3) 0.1066(3) 0.0817(18) Uani 1 1 d . . .
H1O H 0.7041 0.8184 0.6076 0.123 Uiso 1 1 d R . .
H2O H 0.5855 0.3021 0.0203 0.123 Uiso 1 1 d R . .
H3O H 0.3759 0.7510 0.3848 0.123 Uiso 1 1 d R . .
H4O H 0.2546 0.4670 0.8755 0.123 Uiso 1 1 d R . .
H5W1 H 0.4800 0.8068 0.6841 0.123 Uiso 1 1 d R . .
H5W2 H 0.6426 0.8035 0.7129 0.123 Uiso 1 1 d R . .
H6W1 H 0.4042 0.3352 0.1097 0.123 Uiso 1 1 d R . .
H6W2 H 0.3941 0.4342 0.1418 0.123 Uiso 1 1 d R . .


_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
P1 O5 1.491(4) . ?
P1 O15 1.515(4) . ?
P1 O16 1.520(3) . ?
P1 O1 1.562(4) . ?
P2 O7 1.494(4) . ?
P2 O22 1.518(4) . ?
P2 O21 1.528(3) . ?
P2 O2 1.564(4) . ?
P3 O31 1.496(4) . ?
P3 O29 1.528(4) . ?
P3 O30 1.533(4) . ?
P3 O3 1.565(4) . ?
P4 O10 1.492(4) . ?
P4 O36 1.518(4) . ?
P4 O37 1.535(3) . ?
P4 O4 1.563(4) . ?
P5 O6 1.481(4) . ?
P5 O17 1.533(3) . ?
P5 O19 1.535(3) . ?
P5 O20 1.548(4) . ?
P6 O8 1.492(4) . ?
P6 O34 1.531(3) . ?
P6 O18 1.543(3) . ?
P6 O47 1.547(3) . ?
P7 O9 1.511(4) . ?
P7 O32 1.522(3) . ?
P7 O33 1.541(3) . ?
P7 O35 1.550(3) . ?
P8 O11 1.496(4) . ?
P8 O43 1.535(3) . ?
P8 O44 1.541(3) . ?
P8 O42 1.545(3) . ?
P9 O12 1.495(3) . ?
P9 O23 1.533(3) . ?
P9 O25 1.540(3) . ?
P9 O48 1.548(3) . ?
P10 O13 1.503(4) . ?
P10 O28 1.513(4) . ?
P10 O27 1.534(3) . ?
P10 O24 1.546(4) . ?
P11 O14 1.485(3) . ?
P11 O46 1.535(3) . ?
P11 O26 1.545(4) . ?
P11 O45 1.547(3) . ?
P12 O40 1.492(4) . ?
P12 O38 1.535(3) . ?
P12 O39 1.536(3) . ?
P12 O41 1.543(3) . ?
Al1 O28 1.712(4) . ?
Al1 O38 1.714(3) . ?
Al1 O22 1.728(4) . ?
Al1 O23 1.753(3) . ?
Al2 O32 1.721(4) . ?
Al2 O16 1.726(4) . ?
Al2 O17 1.731(3) . ?
Al2 O18 1.753(4) . ?
Al3 O47 1.726(3) 1_455 ?
Al3 O45 1.734(3) . ?
Al3 O33 1.737(3) . ?
Al3 O30 1.739(4) . ?
Al4 O26 1.717(4) 1_655 ?
Al4 O21 1.735(3) . ?
Al4 O25 1.742(3) . ?
Al4 O19 1.749(3) . ?
Al5 O42 1.725(3) . ?
Al5 O15 1.733(4) . ?
Al5 O34 1.746(3) . ?
Al5 O41 1.755(3) 1_556 ?
Al6 O39 1.718(4) 1_556 ?
Al6 O35 1.728(3) . ?
Al6 O36 1.730(4) . ?
Al6 O43 1.754(4) 1_455 ?
Al7 O44 1.727(4) 1_554 ?
Al7 O48 1.732(3) . ?
Al7 O24 1.732(3) 1_655 ?
Al7 O37 1.736(3) 1_654 ?
Al8 O20 1.694(4) . ?
Al8 O29 1.739(4) . ?
Al8 O27 1.739(3) . ?
Al8 O46 1.742(4) . ?
O1 H1O 0.9484 . ?
O2 H2O 0.9418 . ?
O3 H3O 0.9379 . ?
O4 H4O 0.9456 . ?
O24 Al7 1.732(3) 1_455 ?
O26 Al4 1.717(4) 1_455 ?
O37 Al7 1.736(3) 1_456 ?
O39 Al6 1.718(4) 1_554 ?
O41 Al5 1.755(3) 1_554 ?
O43 Al6 1.754(4) 1_655 ?
O44 Al7 1.727(4) 1_556 ?
O47 Al3 1.726(3) 1_655 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.518(5) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.494(7) . ?
C7 N1 1.520(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C15 1.514(6) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N2 1.504(6) . ?
C15 C16 1.513(8) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 C23 1.517(6) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.494(8) . ?
C23 N3 1.526(6) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C31 1.511(6) . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N4 1.501(6) . ?
C31 C32 1.505(7) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 C39 1.492(6) . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N5 1.492(6) . ?
C39 C40 1.544(8) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.511(6) . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N6 1.498(6) . ?
C47 C48 1.529(8) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C55 1.524(6) . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 N7 1.486(7) . ?
C55 C56 1.515(9) . ?
C55 H55 0.9800 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 C63 1.513(6) . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 N8 1.509(6) . ?
C63 C64 1.534(8) . ?
C63 H63 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N8 H8D 0.8900 . ?
N8 H8E 0.8900 . ?
N8 H8F 0.8900 . ?
O1W H5W1 1.0022 . ?
O1W H5W2 0.9689 . ?
O2W H6W1 0.9502 . ?
O2W H6W2 1.0019 . ?

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
O5 P1 O15 112.1(2) . . ?
O5 P1 O16 112.3(2) . . ?
O15 P1 O16 109.2(2) . . ?
O5 P1 O1 107.3(2) . . ?
O15 P1 O1 108.0(2) . . ?
O16 P1 O1 107.7(2) . . ?
O7 P2 O22 113.0(2) . . ?
O7 P2 O21 111.3(2) . . ?
O22 P2 O21 109.0(2) . . ?
O7 P2 O2 108.2(2) . . ?
O22 P2 O2 107.0(2) . . ?
O21 P2 O2 108.2(2) . . ?
O31 P3 O29 112.2(2) . . ?
O31 P3 O30 110.4(2) . . ?
O29 P3 O30 110.3(2) . . ?
O31 P3 O3 110.1(2) . . ?
O29 P3 O3 107.1(2) . . ?
O30 P3 O3 106.54(19) . . ?
O10 P4 O36 112.2(2) . . ?
O10 P4 O37 109.0(2) . . ?
O36 P4 O37 110.9(2) . . ?
O10 P4 O4 111.2(2) . . ?
O36 P4 O4 106.0(2) . . ?
O37 P4 O4 107.34(19) . . ?
O6 P5 O17 113.4(2) . . ?
O6 P5 O19 112.9(2) . . ?
O17 P5 O19 104.61(18) . . ?
O6 P5 O20 112.7(2) . . ?
O17 P5 O20 106.5(2) . . ?
O19 P5 O20 105.9(2) . . ?
O8 P6 O34 109.4(2) . . ?
O8 P6 O18 113.2(2) . . ?
O34 P6 O18 108.5(2) . . ?
O8 P6 O47 112.9(2) . . ?
O34 P6 O47 107.53(19) . . ?
O18 P6 O47 105.0(2) . . ?
O9 P7 O32 112.7(2) . . ?
O9 P7 O33 112.5(2) . . ?
O32 P7 O33 106.01(18) . . ?
O9 P7 O35 111.92(19) . . ?
O32 P7 O35 109.2(2) . . ?
O33 P7 O35 104.04(19) . . ?
O11 P8 O43 112.2(2) . . ?
O11 P8 O44 109.83(19) . . ?
O43 P8 O44 108.4(2) . . ?
O11 P8 O42 112.4(2) . . ?
O43 P8 O42 105.77(18) . . ?
O44 P8 O42 108.08(19) . . ?
O12 P9 O23 113.2(2) . . ?
O12 P9 O25 109.56(19) . . ?
O23 P9 O25 107.02(19) . . ?
O12 P9 O48 112.27(19) . . ?
O23 P9 O48 106.37(18) . . ?
O25 P9 O48 108.1(2) . . ?
O13 P10 O28 111.8(2) . . ?
O13 P10 O27 112.38(19) . . ?
O28 P10 O27 108.27(19) . . ?
O13 P10 O24 112.9(2) . . ?
O28 P10 O24 106.8(2) . . ?
O27 P10 O24 104.20(19) . . ?
O14 P11 O46 114.0(2) . . ?
O14 P11 O26 111.9(2) . . ?
O46 P11 O26 105.78(19) . . ?
O14 P11 O45 108.8(2) . . ?
O46 P11 O45 108.0(2) . . ?
O26 P11 O45 108.1(2) . . ?
O40 P12 O38 113.5(2) . . ?
O40 P12 O39 111.6(2) . . ?
O38 P12 O39 107.1(2) . . ?
O40 P12 O41 111.7(2) . . ?
O38 P12 O41 105.3(2) . . ?
O39 P12 O41 107.22(18) . . ?
O28 Al1 O38 111.40(19) . . ?
O28 Al1 O22 110.16(19) . . ?
O38 Al1 O22 106.14(19) . . ?
O28 Al1 O23 106.44(17) . . ?
O38 Al1 O23 111.44(18) . . ?
O22 Al1 O23 111.33(18) . . ?
O32 Al2 O16 107.59(18) . . ?
O32 Al2 O17 109.90(18) . . ?
O16 Al2 O17 106.27(19) . . ?
O32 Al2 O18 108.13(18) . . ?
O16 Al2 O18 112.33(18) . . ?
O17 Al2 O18 112.51(19) . . ?
O47 Al3 O45 109.58(17) 1_455 . ?
O47 Al3 O33 107.60(17) 1_455 . ?
O45 Al3 O33 111.60(18) . . ?
O47 Al3 O30 107.96(19) 1_455 . ?
O45 Al3 O30 109.49(17) . . ?
O33 Al3 O30 110.51(17) . . ?
O26 Al4 O21 111.19(19) 1_655 . ?
O26 Al4 O25 104.21(18) 1_655 . ?
O21 Al4 O25 112.78(17) . . ?
O26 Al4 O19 108.35(17) 1_655 . ?
O21 Al4 O19 111.31(17) . . ?
O25 Al4 O19 108.67(18) . . ?
O42 Al5 O15 109.79(19) . . ?
O42 Al5 O34 108.37(18) . . ?
O15 Al5 O34 112.96(18) . . ?
O42 Al5 O41 108.84(16) . 1_556 ?
O15 Al5 O41 110.43(18) . 1_556 ?
O34 Al5 O41 106.32(17) . 1_556 ?
O39 Al6 O35 108.36(18) 1_556 . ?
O39 Al6 O36 111.69(19) 1_556 . ?
O35 Al6 O36 105.68(17) . . ?
O39 Al6 O43 109.18(17) 1_556 1_455 ?
O35 Al6 O43 111.77(18) . 1_455 ?
O36 Al6 O43 110.14(18) . 1_455 ?
O44 Al7 O48 110.96(19) 1_554 . ?
O44 Al7 O24 111.20(18) 1_554 1_655 ?
O48 Al7 O24 108.61(16) . 1_655 ?
O44 Al7 O37 109.41(17) 1_554 1_654 ?
O48 Al7 O37 106.52(17) . 1_654 ?
O24 Al7 O37 110.03(18) 1_655 1_654 ?
O20 Al8 O29 111.15(19) . . ?
O20 Al8 O27 107.37(18) . . ?
O29 Al8 O27 105.99(18) . . ?
O20 Al8 O46 109.11(19) . . ?
O29 Al8 O46 111.71(18) . . ?
O27 Al8 O46 111.41(17) . . ?
P1 O1 H1O 103.4 . . ?
P2 O2 H2O 103.4 . . ?
P3 O3 H3O 106.0 . . ?
P4 O4 H4O 104.0 . . ?
P1 O15 Al5 154.7(2) . . ?
P1 O16 Al2 151.4(3) . . ?
P5 O17 Al2 150.1(3) . . ?
P6 O18 Al2 128.7(2) . . ?
P5 O19 Al4 139.9(2) . . ?
P5 O20 Al8 156.6(3) . . ?
P2 O21 Al4 152.4(3) . . ?
P2 O22 Al1 155.4(2) . . ?
P9 O23 Al1 131.9(2) . . ?
P10 O24 Al7 138.7(2) . 1_455 ?
P9 O25 Al4 139.9(2) . . ?
P11 O26 Al4 143.1(2) . 1_455 ?
P10 O27 Al8 146.0(2) . . ?
P10 O28 Al1 157.5(3) . . ?
P3 O29 Al8 155.8(3) . . ?
P3 O30 Al3 148.8(3) . . ?
P7 O32 Al2 146.0(2) . . ?
P7 O33 Al3 137.8(2) . . ?
P6 O34 Al5 139.3(2) . . ?
P7 O35 Al6 144.2(2) . . ?
P4 O36 Al6 162.1(3) . . ?
P4 O37 Al7 144.0(2) . 1_456 ?
P12 O38 Al1 151.6(3) . . ?
P12 O39 Al6 150.5(2) . 1_554 ?
P12 O41 Al5 132.4(2) . 1_554 ?
P8 O42 Al5 145.7(2) . . ?
P8 O43 Al6 132.9(2) . 1_655 ?
P8 O44 Al7 142.4(2) . 1_556 ?
P11 O45 Al3 138.0(2) . . ?
P11 O46 Al8 132.6(2) . . ?
P6 O47 Al3 134.6(2) . 1_655 ?
P9 O48 Al7 131.4(2) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 121.9(3) . . ?
C6 C1 C7 118.1(3) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C1 114.4(5) . . ?
C8 C7 N1 109.5(4) . . ?
C1 C7 N1 109.0(4) . . ?
C8 C7 H7 107.9 . . ?
C1 C7 H7 107.9 . . ?
N1 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C15 121.2(3) . . ?
C14 C9 C15 118.8(3) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N2 C15 C16 110.1(5) . . ?
N2 C15 C9 109.2(4) . . ?
C16 C15 C9 115.8(4) . . ?
N2 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C9 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 N2 H2A 109.5 . . ?
C15 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C15 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C23 120.0(4) . . ?
C22 C17 C23 119.8(4) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C17 114.4(5) . . ?
C24 C23 N3 109.1(5) . . ?
C17 C23 N3 110.4(4) . . ?
C24 C23 H23 107.5 . . ?
C17 C23 H23 107.5 . . ?
N3 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 N3 H3A 109.5 . . ?
C23 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C23 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C31 119.7(3) . . ?
C30 C25 C31 120.3(3) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
N4 C31 C32 106.9(5) . . ?
N4 C31 C25 112.3(4) . . ?
C32 C31 C25 116.2(5) . . ?
N4 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
C25 C31 H31 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 N4 H4A 109.5 . . ?
C31 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C31 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C39 121.0(3) . . ?
C38 C33 C39 119.0(3) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
N5 C39 C33 110.4(4) . . ?
N5 C39 C40 108.9(4) . . ?
C33 C39 C40 113.7(5) . . ?
N5 C39 H39 107.9 . . ?
C33 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 N5 H5A 109.5 . . ?
C39 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C39 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 118.6(4) . . ?
C46 C41 C47 121.4(4) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
N6 C47 C41 109.5(4) . . ?
N6 C47 C48 106.9(5) . . ?
C41 C47 C48 114.1(5) . . ?
N6 C47 H47 108.7 . . ?
C41 C47 H47 108.7 . . ?
C48 C47 H47 108.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 N6 H6A 109.5 . . ?
C47 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C47 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C55 121.9(4) . . ?
C54 C49 C55 117.8(4) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
N7 C55 C56 109.0(6) . . ?
N7 C55 C49 111.7(4) . . ?
C56 C55 C49 111.0(5) . . ?
N7 C55 H55 108.3 . . ?
C56 C55 H55 108.3 . . ?
C49 C55 H55 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 N7 H7A 109.5 . . ?
C55 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C55 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C63 121.7(4) . . ?
C62 C57 C63 118.1(4) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
N8 C63 C57 110.6(4) . . ?
N8 C63 C64 107.8(5) . . ?
C57 C63 C64 114.8(5) . . ?
N8 C63 H63 107.8 . . ?
C57 C63 H63 107.8 . . ?
C64 C63 H63 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 N8 H8D 109.5 . . ?
C63 N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C63 N8 H8F 109.5 . . ?
H8D N8 H8F 109.5 . . ?
H8E N8 H8F 109.5 . . ?
H5W1 O1W H5W2 117.6 . . ?
H6W1 O2W H6W2 115.2 . . ?

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
N1 H1A O33 0.89 2.31 3.092(5) 146.3 .
N1 H1A O35 0.89 2.38 3.192(5) 151.2 .
N1 H1B O10 0.89 1.85 2.731(5) 168.5 .
N1 H1C O8 0.89 2.03 2.895(6) 163.7 1_455
N2 H2A O11 0.89 1.91 2.791(5) 169.2 1_455
N2 H2B O9 0.89 1.98 2.868(6) 177.6 .
N2 H2C O5 0.89 1.90 2.786(6) 176.0 1_455
N3 H3A O12 0.89 1.96 2.839(5) 168.8 1_456
N3 H3B O11 0.89 2.11 2.950(5) 158.1 1_455
N3 H3C O40 0.89 1.88 2.767(5) 172.5 1_456
N4 H4A O8 0.89 2.14 3.000(6) 160.9 .
N4 H4B O6 0.89 1.91 2.791(6) 172.3 .
N4 H4C O14 0.89 2.24 3.088(6) 158.6 1_655
N4 H4C O45 0.89 2.38 3.083(5) 135.6 1_655
N5 H5A O7 0.89 1.88 2.769(5) 173.0 1_556
N5 H5B O41 0.89 2.19 3.028(6) 157.6 1_556
N5 H5C O10 0.89 1.94 2.833(6) 176.7 1_655
N5 H5C O37 0.89 2.56 3.015(5) 112.7 1_655
N6 H6A O27 0.89 2.34 3.114(6) 146.0 .
N6 H6A O24 0.89 2.35 3.158(5) 150.7 .
N6 H6B O12 0.89 2.00 2.815(5) 152.6 1_455
N6 H6C O31 0.89 1.86 2.722(5) 161.6 .
N7 H7A O5 0.89 1.87 2.745(5) 165.4 .
N7 H7B O31 0.89 1.95 2.807(6) 160.8 1_655
N7 H7C O19 0.89 2.37 3.115(5) 141.2 .
N7 H7C O17 0.89 2.43 3.138(5) 136.8 .
N8 H8D O14 0.89 1.87 2.749(5) 167.2 1_655
N8 H8E O7 0.89 1.94 2.809(6) 166.2 .
N8 H8F O13 0.89 1.99 2.882(5) 176.4 1_655
O1 H1O O1W 0.95 1.71 2.576(6) 149.7 .
O4 H4O O13 0.95 1.95 2.660(5) 130.0 1_556
O1W H5W1 O43 1.00 2.19 3.087(5) 148.9 1_455
O1W H5W2 O40 0.97 1.78 2.734(6) 165.6 1_556
O2W H6W2 O6 1.00 2.27 2.950(6) 124.5 .
O2W H6W2 O20 1.00 2.45 3.438(6) 169.5 .
O2W H6W2 O46 1.00 2.61 3.120(5) 111.9 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.104
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_chemical_compound_source        
'Aluminum triisopropoxide, Orthophosphoric acid, Water, (R)-α-Methylbenzylamine'
