#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7013265
loop_
_publ_author_name
'Thierry Azaïs'
'Christian Bonhomme'
'Laure Bonhomme-Coury'
'Guido Kickelbick'
_publ_section_title
;
 Aluminophosphonate clusters: a new architecture
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3158
_journal_page_last               3159
_journal_paper_doi               10.1039/b305982k
_journal_year                    2003
_chemical_formula_sum            'C40 H81 Al2.5 Cl2.5 O14 P2'
_chemical_formula_weight         1003.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.56(2)
_cell_length_b                   22.659(16)
_cell_length_c                   24.35(3)
_cell_measurement_temperature    213(2)
_cell_volume                     11344(2)
_computing_cell_refinement       'Saint (Bruker-AXS, 1997)'
_computing_data_collection       'Smart (Bruker-AXS, 1997)'
_computing_data_reduction        'Saint (Bruker-AXS, 1997)'
_computing_molecular_graphics    'Shelxtl V5.1 (Bruker_AXS, 1998)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28386
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(12)
_refine_ls_extinction_coef       0.00082(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.469
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1679P)²+14.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                7672
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305982k.txt
_cod_data_source_block           paris2
_cod_original_cell_volume        11344(20)
_cod_original_formula_sum        'C40 H81 Al2.50 Cl2.50 O14 P2'
_cod_database_code               7013265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
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 0.5000 0.0000 0.16196(8) 0.0377(4) Uani 1 2 d S . .
O1 O 0.51159(18) 0.06058(15) 0.11897(17) 0.0501(8) Uani 1 1 d . . .
Cl1 Cl 0.87431(12) 0.76005(10) 0.35430(10) 0.0989(8) Uani 1 1 d . . .
P1 P 0.55506(6) 0.11576(5) 0.11324(5) 0.0387(3) Uani 1 1 d . . .
Al2 Al 0.70005(7) 0.08247(6) 0.11337(7) 0.0439(4) Uani 1 1 d . . .
O2 O 0.61887(17) 0.10136(15) 0.08496(15) 0.0438(7) Uani 1 1 d . . .
Cl2 Cl 0.27937(12) 0.25483(11) 0.14391(11) 0.0779(7) Uani 0.75 1 d P . .
Al3 Al 0.63134(7) 0.15296(6) 0.22088(7) 0.0439(4) Uani 1 1 d . . .
O3 O 0.56515(16) 0.14347(15) 0.16957(14) 0.0436(8) Uani 1 1 d . . .
Cl3 Cl 0.84738(17) 0.99989(18) 1.0218(2) 0.1300(16) Uani 0.75 1 d P . .
C4 C 0.5098(3) 0.1637(2) 0.0685(2) 0.0453(11) Uani 1 1 d . . .
C5 C 0.5268(4) 0.1689(3) 0.0126(3) 0.0694(18) Uani 1 1 d . . .
H5A H 0.5642 0.1501 -0.0010 0.083 Uiso 1 1 calc R . .
C6 C 0.4875(5) 0.2023(4) -0.0225(3) 0.091(3) Uani 1 1 d . . .
H6A H 0.4973 0.2041 -0.0601 0.109 Uiso 1 1 calc R . .
C7 C 0.4357(4) 0.2320(4) -0.0029(3) 0.085(2) Uani 1 1 d . . .
H7A H 0.4101 0.2549 -0.0268 0.102 Uiso 1 1 calc R . .
C8 C 0.4198(4) 0.2289(4) 0.0527(4) 0.084(2) Uani 1 1 d . . .
H8A H 0.3843 0.2506 0.0661 0.101 Uiso 1 1 calc R . .
C9 C 0.4556(3) 0.1945(3) 0.0880(3) 0.0672(17) Uani 1 1 d . . .
H9A H 0.4436 0.1917 0.1252 0.081 Uiso 1 1 calc R . .
P10 P 0.63532(6) 0.01636(5) 0.21402(6) 0.0395(3) Uani 1 1 d . . .
O11 O 0.67064(18) 0.02255(14) 0.15887(16) 0.0466(8) Uani 1 1 d . . .
O12 O 0.56728(17) -0.01003(16) 0.20432(18) 0.0520(9) Uani 1 1 d . . .
O13 O 0.63083(17) 0.07457(16) 0.24510(16) 0.0473(8) Uani 1 1 d . . .
C14 C 0.6775(2) -0.0378(2) 0.2549(2) 0.0482(12) Uani 1 1 d . . .
C15 C 0.6985(4) -0.0262(3) 0.3085(3) 0.0742(19) Uani 1 1 d . . .
H15A H 0.6885 0.0102 0.3249 0.089 Uiso 1 1 calc R . .
C16 C 0.7340(6) -0.0683(4) 0.3378(4) 0.105(3) Uani 1 1 d . . .
H16A H 0.7486 -0.0598 0.3736 0.125 Uiso 1 1 calc R . .
C17 C 0.7475(4) -0.1221(3) 0.3142(4) 0.085(2) Uani 1 1 d . . .
H17B H 0.7722 -0.1501 0.3336 0.102 Uiso 1 1 calc R . .
C18 C 0.7246(4) -0.1353(3) 0.2616(4) 0.078(2) Uani 1 1 d . . .
H18A H 0.7328 -0.1726 0.2462 0.094 Uiso 1 1 calc R . .
C19 C 0.6900(4) -0.0934(3) 0.2321(3) 0.0704(18) Uani 1 1 d . . .
H19A H 0.6749 -0.1023 0.1966 0.085 Uiso 1 1 calc R . .
O20 O 0.7389(2) 0.14395(19) 0.06574(18) 0.0610(10) Uani 1 1 d . . .
H20 H 0.7700 0.1676 0.0836 0.073 Uiso 1 1 calc R . .
C21 C 0.7927(5) 0.1533(5) -0.0218(4) 0.096(3) Uani 1 1 d . . .
H21A H 0.8090 0.1135 -0.0171 0.144 Uiso 1 1 calc R . .
H21B H 0.8238 0.1812 -0.0068 0.144 Uiso 1 1 calc R . .
H21C H 0.7863 0.1613 -0.0605 0.144 Uiso 1 1 calc R . .
C22 C 0.7286(3) 0.1596(3) 0.0081(3) 0.0639(16) Uani 1 1 d . . .
H22A H 0.6981 0.1304 -0.0076 0.077 Uiso 1 1 calc R . .
C23 C 0.6971(7) 0.2186(4) 0.0042(5) 0.113(3) Uani 1 1 d . . .
H23A H 0.7271 0.2484 0.0187 0.136 Uiso 1 1 calc R . .
H23B H 0.6581 0.2188 0.0274 0.136 Uiso 1 1 calc R . .
C24 C 0.6778(13) 0.2358(8) -0.0536(8) 0.222(11) Uani 1 1 d . . .
H24A H 0.6584 0.2748 -0.0533 0.332 Uiso 1 1 calc R . .
H24B H 0.6466 0.2075 -0.0678 0.332 Uiso 1 1 calc R . .
H24C H 0.7161 0.2361 -0.0769 0.332 Uiso 1 1 calc R . .
O25 O 0.7087(2) 0.02711(18) 0.05239(19) 0.0590(10) Uani 1 1 d . . .
H25 H 0.7463 0.0304 0.0305 0.071 Uiso 1 1 calc R . .
C26 C 0.6935(10) -0.0779(5) 0.0531(9) 0.184(9) Uani 1 1 d . . .
H26A H 0.7027 -0.0784 0.0921 0.275 Uiso 1 1 calc R . .
H26B H 0.7336 -0.0828 0.0327 0.275 Uiso 1 1 calc R . .
H26C H 0.6640 -0.1099 0.0442 0.275 Uiso 1 1 calc R . .
C27 C 0.6621(4) -0.0192(3) 0.0376(4) 0.079(2) Uani 1 1 d . . .
H27A H 0.6236 -0.0141 0.0616 0.095 Uiso 1 1 calc R . .
C28 C 0.6396(8) -0.0078(7) -0.0219(6) 0.136(5) Uani 1 1 d D . .
H28A H 0.6237 0.0328 -0.0258 0.163 Uiso 1 1 calc R . .
H28B H 0.6758 -0.0135 -0.0475 0.163 Uiso 1 1 calc R . .
C29 C 0.5874(13) -0.0498(15) -0.0336(10) 0.34(3) Uani 1 1 d D . .
H29A H 0.5726 -0.0445 -0.0711 0.507 Uiso 1 1 calc R . .
H29B H 0.5515 -0.0431 -0.0085 0.507 Uiso 1 1 calc R . .
H29C H 0.6036 -0.0897 -0.0289 0.507 Uiso 1 1 calc R . .
O30 O 0.7912(2) 0.0628(3) 0.1294(2) 0.0815(15) Uani 1 1 d . . .
H30 H 0.8171 0.0646 0.0976 0.098 Uiso 1 1 calc R . .
C31 C 0.8825(9) 0.0938(10) 0.1780(13) 0.232(14) Uani 1 1 d . . .
H31A H 0.9091 0.0858 0.2100 0.348 Uiso 1 1 calc R . .
H31B H 0.8638 0.1329 0.1810 0.348 Uiso 1 1 calc R . .
H31C H 0.9092 0.0916 0.1452 0.348 Uiso 1 1 calc R . .
C32 C 0.8269(5) 0.0472(8) 0.1743(6) 0.151(6) Uani 1 1 d . . .
H32 H 0.7981 0.0577 0.2054 0.182 Uiso 1 1 calc R . .
C33 C 0.8439(8) -0.0053(9) 0.1853(11) 0.197(10) Uani 1 1 d . . .
H33A H 0.8637 -0.0257 0.1540 0.236 Uiso 1 1 calc R . .
H33B H 0.8086 -0.0291 0.2009 0.236 Uiso 1 1 calc R . .
C34 C 0.907(3) 0.020(6) 0.2395(19) 0.79(11) Uani 1 1 d . . .
H34A H 0.9274 -0.0139 0.2559 1.182 Uiso 1 1 calc R . .
H34B H 0.8851 0.0431 0.2677 1.182 Uiso 1 1 calc R . .
H34C H 0.9397 0.0446 0.2218 1.182 Uiso 1 1 calc R . .
O35 O 0.6941(2) 0.17632(18) 0.27823(19) 0.0628(11) Uani 1 1 d . . .
H35 H 0.6870 0.2143 0.2926 0.075 Uiso 1 1 calc R . .
C36 C 0.8068(6) 0.1876(5) 0.2968(7) 0.131(4) Uani 1 1 d . . .
H36A H 0.8135 0.1971 0.2583 0.197 Uiso 1 1 calc R . .
H36B H 0.8455 0.1687 0.3113 0.197 Uiso 1 1 calc R . .
H36C H 0.7981 0.2235 0.3171 0.197 Uiso 1 1 calc R . .
C37 C 0.7492(4) 0.1459(3) 0.3022(4) 0.083(2) Uani 1 1 d . . .
H37 H 0.7581 0.1101 0.2803 0.100 Uiso 1 1 calc R . .
C38 C 0.7378(6) 0.1280(5) 0.3601(5) 0.109(3) Uani 1 1 d . . .
H38A H 0.6979 0.1044 0.3626 0.131 Uiso 1 1 calc R . .
H38B H 0.7325 0.1630 0.3832 0.131 Uiso 1 1 calc R . .
C39 C 0.7973(10) 0.0907(10) 0.3805(10) 0.209(11) Uani 1 1 d . . .
H39A H 0.7895 0.0778 0.4179 0.314 Uiso 1 1 calc R . .
H39B H 0.8363 0.1148 0.3793 0.314 Uiso 1 1 calc R . .
H39C H 0.8028 0.0566 0.3569 0.314 Uiso 1 1 calc R . .
O40 O 0.6392(2) 0.23805(17) 0.2017(2) 0.0679(12) Uani 1 1 d . . .
H40 H 0.6803 0.2542 0.2092 0.081 Uiso 1 1 calc R . .
C41 C 0.5896(8) 0.3307(5) 0.2209(6) 0.132(4) Uani 1 1 d . . .
H41A H 0.5591 0.3602 0.2079 0.198 Uiso 1 1 calc R . .
H41B H 0.6322 0.3484 0.2254 0.198 Uiso 1 1 calc R . .
H41C H 0.5748 0.3153 0.2560 0.198 Uiso 1 1 calc R . .
C42 C 0.5938(5) 0.2795(3) 0.1785(4) 0.092(3) Uani 1 1 d . . .
H42A H 0.5510 0.2595 0.1804 0.110 Uiso 1 1 calc R . .
C43 C 0.6000(8) 0.2977(5) 0.1239(6) 0.145(5) Uani 1 1 d D . .
H43A H 0.5984 0.2638 0.0989 0.174 Uiso 1 1 calc R . .
H43B H 0.6411 0.3187 0.1183 0.174 Uiso 1 1 calc R . .
C44 C 0.5426(14) 0.338(2) 0.114(4) 0.93(12) Uani 1 1 d D . .
H44A H 0.5444 0.3539 0.0773 1.388 Uiso 1 1 calc R . .
H44B H 0.5442 0.3707 0.1404 1.388 Uiso 1 1 calc R . .
H44C H 0.5025 0.3165 0.1193 1.388 Uiso 1 1 calc R . .
O45 O 0.5663(2) 0.1755(2) 0.27385(18) 0.0624(11) Uani 1 1 d . . .
H45 H 0.5769 0.2087 0.2952 0.075 Uiso 1 1 calc R . .
C46 C 0.4499(6) 0.2012(8) 0.2817(12) 0.233(13) Uani 1 1 d . . .
H46A H 0.4493 0.2169 0.2447 0.350 Uiso 1 1 calc R . .
H46B H 0.4607 0.2324 0.3074 0.350 Uiso 1 1 calc R . .
H46C H 0.4074 0.1853 0.2906 0.350 Uiso 1 1 calc R . .
C47 C 0.5037(4) 0.1493(4) 0.2859(4) 0.095(3) Uani 1 1 d . . .
H47A H 0.4943 0.1208 0.2561 0.114 Uiso 1 1 calc R . .
C48 C 0.5173(8) 0.1120(7) 0.3397(5) 0.153(6) Uani 1 1 d D . .
H48A H 0.5522 0.0833 0.3332 0.184 Uiso 1 1 calc R . .
H48B H 0.5303 0.1379 0.3700 0.184 Uiso 1 1 calc R . .
C49 C 0.4555(11) 0.0811(10) 0.3532(9) 0.233(13) Uani 1 1 d D . .
H49A H 0.4610 0.0584 0.3866 0.349 Uiso 1 1 calc R . .
H49B H 0.4439 0.0548 0.3233 0.349 Uiso 1 1 calc R . .
H49C H 0.4211 0.1099 0.3584 0.349 Uiso 1 1 calc R . .
O50 O 0.69795(17) 0.13684(15) 0.17121(15) 0.0468(8) Uani 1 1 d . . .
H50 H 0.7360 0.1593 0.1759 0.056 Uiso 1 1 calc R . .
C90 C 1.006(3) 0.1130(15) 0.974(3) 0.43(4) Uani 1 1 d . . .
C91 C 1.008(2) 0.110(3) 0.888(4) 0.59(9) Uani 1 1 d . . .
C92 C 0.9550(8) 0.0907(7) 0.9262(13) 0.159(8) Uani 1 1 d . . .
C93 C 0.956(5) 0.076(3) 0.859(3) 0.28(4) Uani 0.50 1 d P . .
C94 C 0.914(2) 0.0710(19) 0.878(2) 0.164(14) Uani 0.50 1 d P . .
O95A O 0.9497(8) 0.0231(9) 0.9369(8) 0.100(5) Uani 0.50 1 d P . .
O95B O 0.9594(9) 0.0412(11) 0.9649(9) 0.115(6) Uani 0.50 1 d P . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 Al1 O12 107.3(3) . 2_655 ?
O12 Al1 O1 110.51(17) . . ?
O12 Al1 O1 111.22(19) 2_655 . ?
O12 Al1 O1 111.22(19) . 2_655 ?
O12 Al1 O1 110.51(17) 2_655 2_655 ?
O1 Al1 O1 106.1(3) . 2_655 ?
P1 O1 Al1 140.5(3) . . ?
O2 P1 O3 112.3(2) . . ?
O2 P1 O1 111.6(2) . . ?
O3 P1 O1 109.4(2) . . ?
O2 P1 C4 107.6(2) . . ?
O3 P1 C4 111.6(2) . . ?
O1 P1 C4 104.2(2) . . ?
O11 Al2 O2 95.65(18) . . ?
O11 Al2 O50 91.42(19) . . ?
O2 Al2 O50 96.20(17) . . ?
O11 Al2 O25 90.80(19) . . ?
O2 Al2 O25 86.96(19) . . ?
O50 Al2 O25 175.94(18) . . ?
O11 Al2 O30 91.5(2) . . ?
O2 Al2 O30 169.5(2) . . ?
O50 Al2 O30 91.2(2) . . ?
O25 Al2 O30 85.3(2) . . ?
O11 Al2 O20 175.2(2) . . ?
O2 Al2 O20 89.0(2) . . ?
O50 Al2 O20 89.26(19) . . ?
O25 Al2 O20 88.3(2) . . ?
O30 Al2 O20 83.8(2) . . ?
P1 O2 Al2 131.1(3) . . ?
O3 Al3 O50 94.52(19) . . ?
O3 Al3 O13 95.62(17) . . ?
O50 Al3 O13 91.30(17) . . ?
O3 Al3 O45 88.4(2) . . ?
O50 Al3 O45 175.24(19) . . ?
O13 Al3 O45 92.1(2) . . ?
O3 Al3 O35 169.96(18) . . ?
O50 Al3 O35 91.8(2) . . ?
O13 Al3 O35 92.01(18) . . ?
O45 Al3 O35 84.8(2) . . ?
O3 Al3 O40 90.78(19) . . ?
O50 Al3 O40 88.8(2) . . ?
O13 Al3 O40 173.6(2) . . ?
O45 Al3 O40 87.5(2) . . ?
O35 Al3 O40 81.6(2) . . ?
P1 O3 Al3 138.8(2) . . ?
C9 C4 C5 119.0(5) . . ?
C9 C4 P1 120.4(4) . . ?
C5 C4 P1 120.6(4) . . ?
C6 C5 C4 119.4(6) . . ?
C7 C6 C5 120.8(7) . . ?
C6 C7 C8 120.2(7) . . ?
C9 C8 C7 120.8(7) . . ?
C8 C9 C4 119.7(7) . . ?
O13 P10 O11 112.6(2) . . ?
O13 P10 O12 111.0(2) . . ?
O11 P10 O12 109.4(2) . . ?
O13 P10 C14 110.2(3) . . ?
O11 P10 C14 108.5(2) . . ?
O12 P10 C14 104.9(2) . . ?
P10 O11 Al2 138.2(2) . . ?
P10 O12 Al1 139.7(2) . . ?
P10 O13 Al3 131.7(3) . . ?
C19 C14 C15 118.8(6) . . ?
C19 C14 P10 118.9(5) . . ?
C15 C14 P10 122.4(5) . . ?
C16 C15 C14 120.7(7) . . ?
C17 C16 C15 119.7(9) . . ?
C16 C17 C18 120.4(7) . . ?
C19 C18 C17 120.0(7) . . ?
C18 C19 C14 120.4(8) . . ?
C22 O20 Al2 132.3(4) . . ?
O20 C22 C23 110.1(7) . . ?
O20 C22 C21 108.1(6) . . ?
C23 C22 C21 115.7(7) . . ?
C22 C23 C24 113.9(11) . . ?
C27 O25 Al2 125.9(4) . . ?
O25 C27 C26 106.6(10) . . ?
O25 C27 C28 107.9(7) . . ?
C26 C27 C28 120.3(11) . . ?
C29 C28 C27 107.0(15) . . ?
C32 O30 Al2 137.0(6) . . ?
C33 C32 O30 124.1(19) . . ?
C33 C32 C31 114.9(12) . . ?
O30 C32 C31 105.4(15) . . ?
C32 C33 C34 93(4) . . ?
C37 O35 Al3 132.0(4) . . ?
O35 C37 C38 113.0(8) . . ?
O35 C37 C36 106.1(7) . . ?
C38 C37 C36 112.1(8) . . ?
C37 C38 C39 109.0(13) . . ?
C42 O40 Al3 132.2(4) . . ?
C43 C42 O40 120.4(10) . . ?
C43 C42 C41 114.6(9) . . ?
O40 C42 C41 105.2(8) . . ?
C42 C43 C44 105(3) . . ?
C47 O45 Al3 130.0(4) . . ?
O45 C47 C48 103.3(8) . . ?
O45 C47 C46 107.3(8) . . ?
C48 C47 C46 124.0(12) . . ?
C49 C48 C47 106.4(13) . . ?
Al3 O50 Al2 129.4(2) . . ?
C92 C90 O95B 48(2) . . ?
C93 C91 C92 68(3) . . ?
O95B C92 C91 126(2) . . ?
O95B C92 C94 108(2) . . ?
C91 C92 C94 91(5) . . ?
O95B C92 O95A 31.3(8) . . ?
C91 C92 O95A 117(3) . . ?
C94 C92 O95A 79(2) . . ?
O95B C92 C90 75(2) . . ?
C91 C92 C90 83(4) . . ?
C94 C92 C90 174(3) . . ?
O95A C92 C90 103(2) . . ?
O95B C92 C93 119(3) . . ?
C91 C92 C93 56(5) . . ?
C94 C92 C93 36(3) . . ?
O95A C92 C93 88(3) . . ?
C90 C92 C93 138(4) . . ?
C94 C93 C91 118(10) . . ?
C94 C93 C92 64(6) . . ?
C91 C93 C92 56(5) . . ?
C93 C94 C92 80(7) . . ?
O95B O95A C92 68(3) . . ?
O95A O95B C92 80(3) . . ?
O95A O95B C90 130(4) . . ?
C92 O95B C90 57(2) . . ?
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 O12 1.740(4) . ?
Al1 O12 1.740(4) 2_655 ?
Al1 O1 1.743(4) . ?
Al1 O1 1.743(4) 2_655 ?
O1 P1 1.543(4) . ?
P1 O2 1.517(4) . ?
P1 O3 1.523(4) . ?
P1 C4 1.798(5) . ?
Al2 O11 1.854(4) . ?
Al2 O2 1.857(4) . ?
Al2 O50 1.872(4) . ?
Al2 O25 1.952(5) . ?
Al2 O30 1.965(5) . ?
Al2 O20 1.981(4) . ?
Al3 O3 1.860(4) . ?
Al3 O50 1.863(4) . ?
Al3 O13 1.872(4) . ?
Al3 O45 1.927(5) . ?
Al3 O35 1.974(5) . ?
Al3 O40 1.990(4) . ?
C4 C9 1.400(8) . ?
C4 C5 1.410(9) . ?
C5 C6 1.398(10) . ?
C6 C7 1.347(12) . ?
C7 C8 1.394(12) . ?
C8 C9 1.375(10) . ?
P10 O13 1.523(4) . ?
P10 O11 1.533(4) . ?
P10 O12 1.539(4) . ?
P10 C14 1.802(5) . ?
C14 C19 1.400(9) . ?
C14 C15 1.400(9) . ?
C15 C16 1.397(11) . ?
C16 C17 1.376(14) . ?
C17 C18 1.398(13) . ?
C18 C19 1.387(10) . ?
O20 C22 1.462(9) . ?
C21 C22 1.513(11) . ?
C22 C23 1.487(12) . ?
C23 C24 1.52(2) . ?
O25 C27 1.466(8) . ?
C26 C27 1.526(18) . ?
C27 C28 1.543(18) . ?
C28 C29 1.462(19) . ?
O30 C32 1.362(14) . ?
C31 C32 1.56(3) . ?
C32 C33 1.27(2) . ?
C33 C34 1.94(7) . ?
O35 C37 1.447(9) . ?
C36 C37 1.521(15) . ?
C37 C38 1.486(15) . ?
C38 C39 1.57(2) . ?
O40 C42 1.439(9) . ?
C41 C42 1.556(16) . ?
C42 C43 1.399(17) . ?
C43 C44 1.515(18) . ?
O45 C47 1.447(9) . ?
C46 C47 1.617(19) . ?
C47 C48 1.59(2) . ?
C48 C49 1.488(17) . ?
C90 C92 1.65(7) . ?
C90 O95B 1.91(6) . ?
C91 C93 1.49(14) . ?
C91 C92 1.49(4) . ?
C92 O95B 1.47(3) . ?
C92 C94 1.52(6) . ?
C92 O95A 1.56(2) . ?
C92 C93 1.66(9) . ?
C93 C94 0.98(8) . ?
O95A O95B 0.821(19) . ?
