#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204002.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_7204002
loop_
_publ_author_name
'Zakowsky, Nadja'
'Hix, Gary B.'
'Morris, Russell E.'
_publ_section_title
;
 Synthesis of a family of aluminium benzylphosphonates
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2375
_journal_paper_doi               10.1039/b004177g
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C140 H141 Al12 O64 P20'
_chemical_formula_weight         3801.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-05-05T14:01:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.5670
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.2497(13)
_cell_length_b                   25.7851(18)
_cell_length_c                   9.4339(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4079.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6944
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12898
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.378
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.849
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.812
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.202
_reflns_number_gt                2389
_reflns_number_total             3800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004177g.txt
_cod_data_source_block           stan48a
_cod_database_code               7204002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.0745(3) 0.4347(2) 0.4675(6) 0.0122(14) Uani 1 1 d U C .
P2 P -0.0683(3) 0.2770(2) 0.1054(6) 0.0119(14) Uani 1 1 d U . .
P3 P -0.1201(3) 0.4379(2) 0.8988(6) 0.0154(15) Uani 1 1 d U . .
P4 P -0.1780(3) 0.3764(2) 0.3726(6) 0.0135(15) Uani 1 1 d U D .
P5 P -0.3045(3) 0.2932(2) -0.0108(6) 0.0163(15) Uani 1 1 d U . .
Al1 Al -0.1922(3) 0.2554(2) 0.3042(6) 0.0104(16) Uani 1 1 d U . .
Al2 Al -0.0433(4) 0.3884(2) 0.1903(7) 0.0152(17) Uani 1 1 d U . .
Al3 Al -0.0737(4) 0.4464(2) 0.6075(7) 0.0135(16) Uani 1 1 d U . .
O1 O 0.0171(7) 0.4318(5) 0.5686(14) 0.015(3) Uani 1 1 d U . .
O2 O 0.0980(8) 0.4903(5) 0.4492(15) 0.017(4) Uani 1 1 d U . .
O3 O 0.0395(8) 0.4109(5) 0.3186(15) 0.019(4) Uani 1 1 d U . .
O4 O -0.0983(7) 0.2659(5) 0.2414(15) 0.014(3) Uani 1 1 d U . .
O5 O -0.1327(7) 0.2799(5) -0.0340(14) 0.013(3) Uani 1 1 d U . .
O6 O -0.0210(7) 0.3283(5) 0.1298(14) 0.012(3) Uani 1 1 d U . .
O7 O -0.1788(8) 0.3956(5) 0.8649(16) 0.022(4) Uani 1 1 d U . .
O8 O -0.0647(8) 0.4402(5) 0.7920(15) 0.019(3) Uani 1 1 d U . .
O9 O -0.0633(8) 0.4338(5) 1.0528(15) 0.017(3) Uani 1 1 d U . .
O10 O -0.1817(7) 0.3198(5) 0.4099(14) 0.013(3) Uani 1 1 d U . .
O11 O -0.1228(8) 0.3874(5) 0.2706(15) 0.019(4) Uani 1 1 d U . .
O12 O -0.1475(8) 0.4063(5) 0.5163(15) 0.018(4) Uani 1 1 d U . .
O13 O -0.3060(8) 0.3512(5) -0.0577(15) 0.020(4) Uani 1 1 d U . .
O14 O -0.2508(8) 0.2880(5) 0.1410(15) 0.017(3) Uani 1 1 d U . .
O15 O -0.2846(7) 0.2415(5) 0.3751(14) 0.013(3) Uani 1 1 d U . .
O16 O -0.2061(8) 0.1889(5) 0.1993(15) 0.017(3) Uani 1 1 d U . .
C1 C 0.1604(12) 0.3992(8) 0.556(3) 0.022(6) Uani 1 1 d U . .
H1A H 0.1917 0.4197 0.6381 0.033 Uiso 1 1 calc R A 1
H1B H 0.1439 0.3665 0.5953 0.033 Uiso 1 1 calc R A 1
C2 C -0.0016(11) 0.2275(7) 0.080(2) 0.014(5) Uani 1 1 d U . .
H2A H -0.0333 0.1953 0.0556 0.021 Uiso 1 1 calc R . .
H2B H 0.0183 0.2369 -0.0064 0.021 Uiso 1 1 calc R . .
C3 C -0.1674(12) 0.5001(8) 0.887(2) 0.020(6) Uani 1 1 d U . .
H3A H -0.1271 0.5254 0.9384 0.03 Uiso 1 1 calc R . .
H3B H -0.1818 0.5103 0.7833 0.03 Uiso 1 1 calc R . .
C4 C -0.2721(13) 0.4037(9) 0.283(3) 0.028(6) Uani 1 1 d U . .
H4A H -0.2623 0.4394 0.253 0.042 Uiso 1 1 calc R B 2
H4B H -0.293 0.3835 0.1932 0.042 Uiso 1 1 calc R B 2
C5 C -0.4040(12) 0.2808(9) 0.007(2) 0.023(6) Uani 1 1 d U . .
H5A H -0.4048 0.2453 0.0472 0.034 Uiso 1 1 calc R . .
H5B H -0.4149 0.305 0.0816 0.034 Uiso 1 1 calc R . .
C11 C 0.208(8) 0.388(6) 0.456(9) 0.01(3) Uani 0.4(3) 1 d PDU C 1
C12 C 0.211(7) 0.345(5) 0.372(5) 0.03(4) Uani 0.5(4) 1 d PDU C 1
H12 H 0.1726 0.3189 0.378 0.047 Uiso 0.8(6) 1 calc PR C 1
C13 C 0.258(6) 0.334(4) 0.283(7) 0.00(4) Uani 0.28(16) 1 d PDU C 1
H13 H 0.2561 0.3039 0.225 0 Uiso 0.1(3) 1 calc PR C 1
C14 C 0.318(3) 0.380(2) 0.292(4) 0.03(2) Uani 0.68(17) 1 d PDU C 1
H14 H 0.3603 0.3751 0.243 0.038 Uiso 0.7(4) 1 calc PR C 1
C15 C 0.316(5) 0.424(2) 0.360(6) 0.01(3) Uani 0.43(14) 1 d PDU C 1
H15 H 0.3483 0.452 0.3422 0.017 Uiso 0.3(5) 1 calc PR C 1
C16 C 0.266(4) 0.430(3) 0.460(6) 0.03(2) Uani 0.61(19) 1 d PDU C 1
H16 H 0.2701 0.4589 0.5241 0.042 Uiso 1.0(6) 1 calc R C 1
C21 C 0.0696(11) 0.2141(7) 0.200(2) 0.013(5) Uani 1 1 d DU . .
C22 C 0.1444(13) 0.2287(8) 0.196(3) 0.032(6) Uani 1 1 d DU . .
H22 H 0.1519 0.2509 0.1205 0.048 Uiso 1 1 calc R . .
C23 C 0.2106(15) 0.2123(9) 0.301(3) 0.037(7) Uani 1 1 d DU . .
H23 H 0.2625 0.2233 0.2963 0.056 Uiso 1 1 calc R . .
C24 C 0.2001(16) 0.1797(10) 0.410(3) 0.046(7) Uani 1 1 d DU . .
H24 H 0.2455 0.1678 0.4806 0.069 Uiso 1 1 calc R . .
C25 C 0.1274(14) 0.1647(9) 0.420(3) 0.037(7) Uani 1 1 d DU . .
H25 H 0.1211 0.1425 0.4968 0.056 Uiso 1 1 calc R . .
C26 C 0.0602(13) 0.1818(8) 0.315(2) 0.026(6) Uani 1 1 d DU . .
H26 H 0.0083 0.1715 0.3216 0.038 Uiso 1 1 calc R . .
C31 C -0.2389(12) 0.5062(8) 0.945(2) 0.017(5) Uani 1 1 d DU . .
C32 C -0.2397(13) 0.5421(8) 1.054(2) 0.028(6) Uani 1 1 d DU . .
H32 H -0.1925 0.5607 1.0969 0.041 Uiso 1 1 calc R . .
C33 C -0.3104(14) 0.5515(9) 1.103(3) 0.037(7) Uani 1 1 d DU . .
H33 H -0.3106 0.576 1.1776 0.056 Uiso 1 1 calc R . .
C34 C -0.3787(14) 0.5245(9) 1.039(3) 0.036(7) Uani 1 1 d DU . .
H34 H -0.4266 0.5311 1.0697 0.053 Uiso 1 1 calc R . .
C35 C -0.3783(15) 0.4880(9) 0.932(3) 0.038(7) Uani 1 1 d DU . .
H35 H -0.425 0.4686 0.8908 0.058 Uiso 1 1 calc R . .
C36 C -0.3085(14) 0.4802(9) 0.887(3) 0.035(7) Uani 1 1 d DU . .
H37 H -0.3088 0.4558 0.8113 0.052 Uiso 1 1 calc R . .
C41 C -0.339(8) 0.406(4) 0.370(15) 0.00(5) Uani 0.3(7) 1 d PDU D 2
C42 C -0.375(2) 0.4514(18) 0.387(5) 0.02(2) Uani 0.48(8) 1 d PDU D 2
H42 H -0.3633 0.4803 0.3332 0.032 Uiso 0.7(4) 1 calc PR D 2
C43 C -0.428(3) 0.459(2) 0.480(5) 0.06(3) Uani 0.62(11) 1 d PDU D 2
H43 H -0.45 0.4926 0.4882 0.092 Uiso 0.1(5) 1 calc PR D 2
C44 C -0.445(3) 0.419(2) 0.556(6) 0.04(3) Uani 0.58(14) 1 d PDU D 2
H44 H -0.4813 0.4234 0.6173 0.065 Uiso 0.6(5) 1 calc PR D 2
C45 C -0.408(3) 0.369(4) 0.545(7) 0.03(3) Uani 0.44(16) 1 d PDU D 2
H46 H -0.4206 0.3405 0.5995 0.041 Uiso 0.5(4) 1 calc PR D 2
C46 C -0.356(3) 0.363(2) 0.456(5) 0.03(2) Uani 0.56(11) 1 d PDU D 2
H46 H -0.3304 0.3304 0.4513 0.039 Uiso 0.4(4) 1 calc PR D 2
C51 C -0.4719(13) 0.2848(9) -0.124(3) 0.030(6) Uani 1 1 d DU . .
C52 C -0.5080(16) 0.3313(11) -0.164(3) 0.056(8) Uani 1 1 d DU . .
H52 H -0.491 0.3621 -0.1107 0.085 Uiso 1 1 calc R . .
C53 C -0.5766(17) 0.3314(13) -0.297(3) 0.066(9) Uani 1 1 d DU . .
H53 H -0.6041 0.3626 -0.3311 0.098 Uiso 1 1 calc R . .
C54 C -0.5969(19) 0.2878(16) -0.365(3) 0.073(9) Uani 1 1 d DU . .
H54 H -0.6403 0.289 -0.4483 0.11 Uiso 1 1 calc R . .
C55 C -0.5628(18) 0.2410(14) -0.329(3) 0.068(9) Uani 1 1 d DU . .
H55 H -0.5803 0.2104 -0.3832 0.102 Uiso 1 1 calc R . .
C56 C -0.4984(16) 0.2411(11) -0.203(3) 0.050(8) Uani 1 1 d DU . .
H56 H -0.4725 0.2092 -0.1716 0.076 Uiso 1 1 calc R . .
C61 C -0.334(6) 0.404(3) 0.358(12) 0.05(5) Uani 0.7(7) 1 d PDU D 3
C62 C -0.334(3) 0.3934(19) 0.499(6) 0.03(3) Uani 0.53(12) 1 d PDU D 3
H62 H -0.2842 0.3863 0.5654 0.047 Uiso 0.6(4) 1 calc PR D 3
C63 C -0.402(3) 0.392(3) 0.547(5) 0.02(3) Uani 0.55(19) 1 d PDU D 3
H63 H -0.3992 0.3849 0.6469 0.032 Uiso 0.3(4) 1 calc PR D 3
C64 C -0.473(3) 0.4014(18) 0.460(7) 0.03(3) Uani 0.51(11) 1 d PDU D 3
H64 H -0.5199 0.399 0.496 0.052 Uiso 0.5(4) 1 calc PR D 3
C65 C -0.479(5) 0.415(2) 0.309(8) 0.06(3) Uani 0.45(11) 1 d PDU D 3
H65 H -0.5297 0.4234 0.2475 0.09 Uiso 1.0(5) 1 calc R D 3
C66 C -0.411(3) 0.4156(18) 0.257(6) 0.05(2) Uani 0.57(10) 1 d PDU D 3
H66 H -0.4138 0.423 0.157 0.071 Uiso 0.1(5) 1 calc PR D 3
C71 C 0.293(6) 0.448(4) 0.494(8) 0.03(4) Uani 0.4(2) 1 d PDU C 4
C72 C 0.348(3) 0.446(2) 0.421(6) 0.05(3) Uani 0.60(14) 1 d PDU C 4
H72 H 0.3848 0.4741 0.4308 0.069 Uiso 0.2(5) 1 calc PR C 4
C73 C 0.353(5) 0.409(2) 0.338(6) 0.02(3) Uani 0.44(13) 1 d PDU C 4
H73 H 0.395 0.4111 0.2883 0.032 Uiso 0.4(4) 1 calc PR C 4
C74 C 0.291(8) 0.354(6) 0.303(7) 0.08(3) Uani 0.69(19) 1 d PDU C 4
H74 H 0.294 0.3251 0.2422 0.118 Uiso 0.2(6) 1 calc PR C 4
C75 C 0.238(6) 0.363(3) 0.384(6) 0.03(3) Uani 0.6(2) 1 d PDU C 4
H75 H 0.1986 0.3363 0.377 0.052 Uiso 0(2) 1 calc PR C 4
C76 C 0.229(6) 0.402(4) 0.474(7) 0.02(2) Uani 0.6(3) 1 d PDU C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O2 P1 O3 109.7(8) . . ?
O2 P1 O1 110.3(7) . . ?
O3 P1 O1 112.4(8) . . ?
O2 P1 C1 109.0(9) . . ?
O3 P1 C1 109.4(9) . . ?
O1 P1 C1 105.9(9) . . ?
O5 P2 O4 114.7(7) . . ?
O5 P2 O6 110.0(7) . . ?
O4 P2 O6 108.0(7) . . ?
O5 P2 C2 106.8(9) . . ?
O4 P2 C2 109.7(9) . . ?
O6 P2 C2 107.5(8) . . ?
O7 P3 O8 112.8(8) . . ?
O7 P3 O9 113.9(8) . . ?
O8 P3 O9 105.1(8) . . ?
O7 P3 C3 111.7(9) . . ?
O8 P3 C3 105.6(9) . . ?
O9 P3 C3 107.1(9) . . ?
O10 P4 O11 113.2(8) . . ?
O10 P4 O12 107.7(8) . . ?
O11 P4 O12 109.0(8) . . ?
O10 P4 C4 114.0(9) . . ?
O11 P4 C4 105.1(10) . . ?
O12 P4 C4 107.5(9) . . ?
O15 P5 O14 115.6(8) 4_565 . ?
O15 P5 O13 111.0(8) 4_565 . ?
O14 P5 O13 108.6(8) . . ?
O15 P5 C5 110.4(9) 4_565 . ?
O14 P5 C5 106.3(9) . . ?
O13 P5 C5 104.3(9) . . ?
O14 Al1 O5 178.0(7) . 4_566 ?
O14 Al1 O4 90.9(6) . . ?
O5 Al1 O4 88.8(6) 4_566 . ?
O14 Al1 O15 92.2(6) . . ?
O5 Al1 O15 88.0(6) 4_566 . ?
O4 Al1 O15 176.7(7) . . ?
O14 Al1 O10 90.3(6) . . ?
O5 Al1 O10 91.7(6) 4_566 . ?
O4 Al1 O10 93.2(6) . . ?
O15 Al1 O10 88.0(6) . . ?
O14 Al1 O16 89.9(6) . . ?
O5 Al1 O16 88.0(6) 4_566 . ?
O4 Al1 O16 88.8(6) . . ?
O15 Al1 O16 90.0(6) . . ?
O10 Al1 O16 177.9(6) . . ?
O11 Al2 O9 107.7(7) . 1_554 ?
O11 Al2 O6 113.3(7) . . ?
O9 Al2 O6 112.5(7) 1_554 . ?
O11 Al2 O3 108.0(7) . . ?
O9 Al2 O3 106.5(7) 1_554 . ?
O6 Al2 O3 108.6(7) . . ?
O12 Al3 O8 109.4(7) . . ?
O12 Al3 O1 111.5(7) . . ?
O8 Al3 O1 108.9(7) . . ?
O12 Al3 O2 108.4(7) . 3_566 ?
O8 Al3 O2 111.0(7) . 3_566 ?
O1 Al3 O2 107.7(7) . 3_566 ?
P1 O1 Al3 150.6(9) . . ?
P1 O2 Al3 150.9(9) . 3_566 ?
P1 O3 Al2 149.2(9) . . ?
P2 O4 Al1 141.9(9) . . ?
P2 O5 Al1 147.0(8) . 4_565 ?
P2 O6 Al2 131.9(8) . . ?
P3 O8 Al3 137.9(9) . . ?
P3 O9 Al2 136.1(9) . 1_556 ?
P4 O10 Al1 136.0(9) . . ?
P4 O11 Al2 163.7(10) . . ?
P4 O12 Al3 143.7(9) . . ?
P5 O14 Al1 157.8(9) . . ?
P5 O15 Al1 135.8(8) 4_566 . ?
C11 C1 C76 19(4) . . ?
C11 C1 P1 111(3) . . ?
C76 C1 P1 113(2) . . ?
C21 C2 P2 120.6(14) . . ?
C31 C3 P3 118.8(15) . . ?
C61 C4 C41 2(5) . . ?
C61 C4 P4 119(4) . . ?
C41 C4 P4 118(4) . . ?
C51 C5 P5 119.3(16) . . ?
C12 C11 C1 131(10) . . ?
C12 C11 C16 120(8) . . ?
C1 C11 C16 109(10) . . ?
C13 C12 C11 130(10) . . ?
C12 C13 C14 108(9) . . ?
C15 C14 C13 126(5) . . ?
C14 C15 C16 121(6) . . ?
C15 C16 C11 114(6) . . ?
C22 C21 C26 118(2) . . ?
C22 C21 C2 122.5(19) . . ?
C26 C21 C2 119.5(18) . . ?
C21 C22 C23 122(2) . . ?
C24 C23 C22 119(2) . . ?
C25 C24 C23 121(3) . . ?
C24 C25 C26 120(2) . . ?
C21 C26 C25 120(2) . . ?
C36 C31 C32 118(2) . . ?
C36 C31 C3 122(2) . . ?
C32 C31 C3 120.2(19) . . ?
C31 C32 C33 121(2) . . ?
C34 C33 C32 119(2) . . ?
C33 C34 C35 121(2) . . ?
C34 C35 C36 119(2) . . ?
C31 C36 C35 123(2) . . ?
C42 C41 C46 117(10) . . ?
C42 C41 C4 121(9) . . ?
C46 C41 C4 122(10) . . ?
C41 C42 C43 125(8) . . ?
C44 C43 C42 119(5) . . ?
C43 C44 C45 120(6) . . ?
C46 C45 C44 120(8) . . ?
C45 C46 C41 120(9) . . ?
C52 C51 C56 120(3) . . ?
C52 C51 C5 121(2) . . ?
C56 C51 C5 119(2) . . ?
C51 C52 C53 117(3) . . ?
C54 C53 C52 118(3) . . ?
C53 C54 C55 127(3) . . ?
C54 C55 C56 115(3) . . ?
C51 C56 C55 123(3) . . ?
C4 C61 C62 131(7) . . ?
C4 C61 C66 110(8) . . ?
C62 C61 C66 118(10) . . ?
C63 C62 C61 122(6) . . ?
C64 C63 C62 122(5) . . ?
C63 C64 C65 120(6) . . ?
C66 C65 C64 119(7) . . ?
C65 C66 C61 119(8) . . ?
C72 C71 C76 119(9) . . ?
C73 C72 C71 122(8) . . ?
C72 C73 C74 127(7) . . ?
C75 C74 C73 103(9) . . ?
C74 C75 C76 133(10) . . ?
C75 C76 C1 119(10) . . ?
C75 C76 C71 117(8) . . ?
C1 C76 C71 124(6) . . ?
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 O2 1.511(14) . ?
P1 O3 1.522(15) . ?
P1 O1 1.530(14) . ?
P1 C1 1.77(2) . ?
P2 O5 1.511(14) . ?
P2 O4 1.519(14) . ?
P2 O6 1.543(13) . ?
P2 C2 1.771(19) . ?
P3 O7 1.471(15) . ?
P3 O8 1.544(14) . ?
P3 O9 1.554(15) . ?
P3 C3 1.79(2) . ?
P4 O10 1.506(14) . ?
P4 O11 1.530(14) . ?
P4 O12 1.542(15) . ?
P4 C4 1.79(2) . ?
P5 O15 1.499(14) 4_565 ?
P5 O14 1.518(15) . ?
P5 O13 1.559(14) . ?
P5 C5 1.79(2) . ?
Al1 O14 1.836(15) . ?
Al1 O5 1.865(14) 4_566 ?
Al1 O4 1.869(13) . ?
Al1 O15 1.902(13) . ?
Al1 O10 1.924(14) . ?
Al1 O16 1.964(14) . ?
Al2 O11 1.715(14) . ?
Al2 O9 1.722(15) 1_554 ?
Al2 O6 1.726(14) . ?
Al2 O3 1.741(15) . ?
Al3 O12 1.708(15) . ?
Al3 O8 1.719(15) . ?
Al3 O1 1.730(14) . ?
Al3 O2 1.737(15) 3_566 ?
O2 Al3 1.737(15) 3_566 ?
O5 Al1 1.865(14) 4_565 ?
O9 Al2 1.722(15) 1_556 ?
O15 P5 1.499(14) 4_566 ?
C1 C11 1.42(8) . ?
C1 C76 1.55(8) . ?
C2 C21 1.50(3) . ?
C3 C31 1.47(3) . ?
C4 C61 1.41(14) . ?
C4 C41 1.6(2) . ?
C5 C51 1.50(3) . ?
C11 C12 1.36(16) . ?
C11 C16 1.5(2) . ?
C12 C13 1.34(10) . ?
C13 C14 1.55(12) . ?
C14 C15 1.31(9) . ?
C15 C16 1.43(8) . ?
C21 C22 1.35(3) . ?
C21 C26 1.41(3) . ?
C22 C23 1.39(3) . ?
C23 C24 1.38(3) . ?
C24 C25 1.34(3) . ?
C25 C26 1.41(3) . ?
C31 C36 1.37(3) . ?
C31 C32 1.39(3) . ?
C32 C33 1.42(3) . ?
C33 C34 1.38(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.38(3) . ?
C41 C42 1.34(16) . ?
C41 C46 1.45(14) . ?
C42 C43 1.42(6) . ?
C43 C44 1.33(7) . ?
C44 C45 1.45(12) . ?
C45 C46 1.39(7) . ?
C51 C52 1.36(3) . ?
C51 C56 1.37(3) . ?
C52 C53 1.51(4) . ?
C53 C54 1.30(4) . ?
C54 C55 1.35(4) . ?
C55 C56 1.42(4) . ?
C61 C62 1.35(13) . ?
C61 C66 1.48(9) . ?
C62 C63 1.37(7) . ?
C63 C64 1.33(8) . ?
C64 C65 1.44(9) . ?
C65 C66 1.38(8) . ?
C71 C72 1.30(10) . ?
C71 C76 1.6(2) . ?
C72 C73 1.26(10) . ?
C73 C74 1.77(19) . ?
C74 C75 1.35(11) . ?
C75 C76 1.35(11) . ?
