#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/09/7010959.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_7010959
loop_
_publ_author_name
'Isaac Abrahams'
'Donald C. Bradley'
'Halina Chudzynska'
'Majid Motevalli'
'Robin A. Sinclair'
_publ_section_title
;
 New polynuclear aluminium oxoalkoxides. Crystal structures of
 [Al5(μ5-O)(μ-OBui)8(OBui)5] and
 [Al8(μ4-O)2(μ-OH)2(μ-OBui)10(OBui)8]
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              259
_journal_page_last               266
_journal_paper_doi               10.1039/b105876m
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H164 Al8 O22'
_chemical_formula_structural     'C72 H164 AL8 O22'
_chemical_formula_sum            'C72 H164 Al8 O22'
_chemical_formula_weight         1597.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2001-06-12T17:21:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.282(5)
_cell_length_b                   19.276(8)
_cell_length_c                   18.192(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.4425
_cell_measurement_theta_min      10.1385
_cell_measurement_wavelength     0.71073
_cell_volume                     10118(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.2244E-2
_diffrn_orient_matrix_UB_12      0.15304E-1
_diffrn_orient_matrix_UB_13      0.51774E-1
_diffrn_orient_matrix_UB_21      0.25811E-1
_diffrn_orient_matrix_UB_22      0.33671E-1
_diffrn_orient_matrix_UB_23      -0.1048E-2
_diffrn_orient_matrix_UB_31      -0.23006E-1
_diffrn_orient_matrix_UB_32      0.36433E-1
_diffrn_orient_matrix_UB_33      -0.02068
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9062
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00005(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.321
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                3822
_reflns_number_total             8876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105876m.txt
_cod_data_source_block           alumh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7010959
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0
_exptl_absorpt_correction_t_ave  0.9744
_diffrn_standards_decay_corr_max 1.088
_diffrn_standards_decay_corr_min 0.97
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Al1 Al 0.22478(4) 0.21574(7) 0.04680(7) 0.0442(3) Uani 1 1 d . . .
Al2 Al 0.17256(4) 0.23699(7) 0.16453(7) 0.0498(4) Uani 1 1 d . C .
Al3 Al 0.14882(4) 0.12633(7) 0.05953(7) 0.0494(4) Uani 1 1 d . C .
Al4 Al 0.10651(4) 0.26310(7) 0.02680(7) 0.0515(4) Uani 1 1 d . C .
O1 O 0.04914(11) 0.28717(19) 0.0107(2) 0.0789(11) Uani 1 1 d . . .
O2 O 0.13064(10) 0.31172(16) -0.03942(17) 0.0634(9) Uani 1 1 d . . .
O3 O 0.20627(9) 0.12607(14) 0.02791(15) 0.0481(7) Uani 1 1 d . . .
O4 O 0.23439(9) 0.23354(14) 0.14679(14) 0.0469(7) Uani 1 1 d . . .
O5 O 0.09703(9) 0.16645(15) 0.00769(16) 0.0541(8) Uani 1 1 d . . .
O6 O 0.12157(10) 0.29067(15) 0.12781(16) 0.0574(8) Uani 1 1 d . . .
O7 O 0.15373(10) 0.14614(14) 0.15996(15) 0.0536(8) Uani 1 1 d . . .
O8 O 0.18236(11) 0.2582(2) 0.25600(18) 0.0765(10) Uani 1 1 d . . .
O9 O 0.13675(12) 0.04029(17) 0.0552(2) 0.0741(10) Uani 1 1 d . . .
O10 O 0.21798(12) 0.28235(16) -0.02457(18) 0.0496(9) Uani 1 1 d . . .
O11 O 0.16515(8) 0.22255(13) 0.06160(14) 0.0417(7) Uani 1 1 d . . .
C11 C 0.0075(3) 0.2969(6) 0.0064(8) 0.255(8) Uani 1 1 d . B .
H11A H -0.0019 0.2603 -0.0296 0.306 Uiso 1 1 calc R . .
H11B H 0.0051 0.2753 0.0537 0.306 Uiso 1 1 calc R . .
C12 C -0.0302(4) 0.3253(10) -0.0016(16) 0.272(8) Uani 1 1 d . . .
H12 H -0.0179 0.3681 0.0234 0.327 Uiso 1 1 calc R A 1
C13A C -0.0651(17) 0.356(3) -0.041(4) 0.30(3) Uani 0.5 1 d P B 1
H13A H -0.085 0.3747 -0.0095 0.455 Uiso 0.5 1 calc PR B 1
H13B H -0.0821 0.3235 -0.0755 0.455 Uiso 0.5 1 calc PR B 1
H13C H -0.0541 0.3932 -0.0692 0.455 Uiso 0.5 1 calc PR B 1
C14A C -0.0426(11) 0.2902(17) 0.0753(18) 0.266(15) Uani 0.5 1 d P B 1
H14A H -0.0728 0.3052 0.0826 0.398 Uiso 0.5 1 calc PR B 1
H14B H -0.02 0.3043 0.1172 0.398 Uiso 0.5 1 calc PR B 1
H14C H -0.0423 0.2405 0.071 0.398 Uiso 0.5 1 calc PR B 1
C13B C -0.0326(10) 0.324(3) -0.092(3) 0.39(4) Uani 0.5 1 d P B 2
H13D H -0.061 0.3452 -0.1159 0.589 Uiso 0.5 1 calc PR B 2
H13E H -0.0313 0.277 -0.1087 0.589 Uiso 0.5 1 calc PR B 2
H13F H -0.0067 0.3495 -0.1046 0.589 Uiso 0.5 1 calc PR B 2
C14B C -0.0740(9) 0.330(3) 0.001(4) 0.31(4) Uani 0.5 1 d P B 2
H14D H -0.0857 0.3729 -0.0226 0.469 Uiso 0.5 1 calc PR B 2
H14E H -0.0786 0.3297 0.0515 0.469 Uiso 0.5 1 calc PR B 2
H14F H -0.09 0.2919 -0.0258 0.469 Uiso 0.5 1 calc PR B 2
C21 C 0.1053(2) 0.3499(4) -0.1001(3) 0.102(2) Uani 1 1 d . . .
H21A H 0.077 0.3249 -0.119 0.122 Uiso 1 1 calc R . .
H21B H 0.1235 0.3519 -0.1399 0.122 Uiso 1 1 calc R . .
C22 C 0.0930(3) 0.4215(5) -0.0819(5) 0.154(4) Uani 1 1 d . . .
H22 H 0.0742 0.4191 -0.0422 0.185 Uiso 1 1 calc R . .
C23 C 0.0634(4) 0.4531(6) -0.1503(7) 0.311(9) Uani 1 1 d . . .
H23A H 0.0539 0.4988 -0.1386 0.466 Uiso 1 1 calc R . .
H23B H 0.0365 0.4247 -0.1656 0.466 Uiso 1 1 calc R . .
H23C H 0.0811 0.4557 -0.1901 0.466 Uiso 1 1 calc R . .
C24 C 0.1347(4) 0.4619(5) -0.0541(8) 0.239(7) Uani 1 1 d . . .
H24A H 0.126 0.5076 -0.0407 0.359 Uiso 1 1 calc R . .
H24B H 0.1535 0.4652 -0.0924 0.359 Uiso 1 1 calc R . .
H24C H 0.152 0.4393 -0.0111 0.359 Uiso 1 1 calc R . .
C31 C 0.23106(16) 0.0679(2) 0.0046(3) 0.0588(13) Uani 1 1 d . . .
H31A H 0.2303 0.0299 0.0393 0.071 Uiso 1 1 calc R . .
H31B H 0.2632 0.0809 0.006 0.071 Uiso 1 1 calc R . .
C32 C 0.2109(2) 0.0437(3) -0.0732(3) 0.0836(17) Uani 1 1 d . . .
H32 H 0.1785 0.0309 -0.0734 0.1 Uiso 1 1 calc R . .
C33 C 0.2370(2) -0.0221(3) -0.0901(4) 0.118(2) Uani 1 1 d . . .
H33A H 0.2349 -0.0565 -0.0526 0.177 Uiso 1 1 calc R . .
H33B H 0.2689 -0.011 -0.0901 0.177 Uiso 1 1 calc R . .
H33C H 0.2233 -0.0399 -0.1381 0.177 Uiso 1 1 calc R . .
C34 C 0.2116(3) 0.0978(4) -0.1304(4) 0.137(3) Uani 1 1 d . . .
H34A H 0.1973 0.0803 -0.1781 0.206 Uiso 1 1 calc R . .
H34B H 0.2431 0.1105 -0.1322 0.206 Uiso 1 1 calc R . .
H34C H 0.195 0.1378 -0.118 0.206 Uiso 1 1 calc R . .
C41 C 0.27652(15) 0.2306(3) 0.2015(3) 0.0637(13) Uani 1 1 d . . .
H41A H 0.2785 0.2719 0.2323 0.076 Uiso 1 1 calc R . .
H41B H 0.3029 0.2306 0.1758 0.076 Uiso 1 1 calc R . .
C42 C 0.27914(18) 0.1666(3) 0.2515(3) 0.0747(15) Uani 1 1 d . . .
H42 H 0.2526 0.168 0.2777 0.09 Uiso 1 1 calc R . .
C43 C 0.3230(2) 0.1727(4) 0.3097(4) 0.132(3) Uani 1 1 d . . .
H43A H 0.3225 0.2156 0.3365 0.198 Uiso 1 1 calc R . .
H43B H 0.3497 0.1719 0.2854 0.198 Uiso 1 1 calc R . .
H43C H 0.3246 0.1346 0.344 0.198 Uiso 1 1 calc R . .
C44 C 0.2769(2) 0.0994(3) 0.2091(3) 0.0973(19) Uani 1 1 d . . .
H44A H 0.2773 0.0613 0.2431 0.146 Uiso 1 1 calc R . .
H44B H 0.3032 0.096 0.1841 0.146 Uiso 1 1 calc R . .
H44C H 0.249 0.098 0.1729 0.146 Uiso 1 1 calc R . .
C51 C 0.05568(17) 0.1321(3) -0.0274(3) 0.0785(16) Uani 1 1 d . . .
H51A H 0.03 0.1646 -0.0327 0.094 Uiso 1 1 calc R . .
H51B H 0.0488 0.0943 0.0041 0.094 Uiso 1 1 calc R . .
C52 C 0.0601(2) 0.1041(5) -0.1025(4) 0.120(2) Uani 1 1 d . . .
H52 H 0.0853 0.0701 -0.0949 0.144 Uiso 1 1 calc R . .
C53 C 0.0141(3) 0.0635(5) -0.1330(5) 0.187(5) Uani 1 1 d . . .
H53A H 0.0087 0.0292 -0.0972 0.28 Uiso 1 1 calc R . .
H53B H 0.017 0.0412 -0.1791 0.28 Uiso 1 1 calc R . .
H53C H -0.0115 0.0954 -0.1412 0.28 Uiso 1 1 calc R . .
C54 C 0.0720(4) 0.1566(5) -0.1551(4) 0.181(4) Uani 1 1 d . . .
H54A H 0.0753 0.1345 -0.2011 0.272 Uiso 1 1 calc R . .
H54B H 0.1006 0.1788 -0.134 0.272 Uiso 1 1 calc R . .
H54C H 0.0477 0.1907 -0.1643 0.272 Uiso 1 1 calc R . .
C61 C 0.0939(2) 0.3312(3) 0.1693(3) 0.093(2) Uani 1 1 d . . .
H61A H 0.107 0.3284 0.2219 0.112 Uiso 1 1 calc R . .
H61B H 0.0629 0.3119 0.1626 0.112 Uiso 1 1 calc R . .
C62 C 0.0909(3) 0.4066(4) 0.1459(5) 0.133(3) Uani 1 1 d . . .
H62 H 0.08 0.4094 0.092 0.16 Uiso 1 1 calc R . .
C63 C 0.0534(4) 0.4395(6) 0.1878(6) 0.259(7) Uani 1 1 d . . .
H63A H 0.0241 0.4173 0.1715 0.388 Uiso 1 1 calc R . .
H63B H 0.0507 0.4882 0.1768 0.388 Uiso 1 1 calc R . .
H63C H 0.0626 0.433 0.2405 0.388 Uiso 1 1 calc R . .
C64 C 0.1376(4) 0.4398(4) 0.1641(7) 0.217(6) Uani 1 1 d . . .
H64A H 0.1357 0.487 0.147 0.326 Uiso 1 1 calc R . .
H64B H 0.1592 0.4148 0.1398 0.326 Uiso 1 1 calc R . .
H64C H 0.1479 0.4389 0.2171 0.326 Uiso 1 1 calc R . .
C71 C 0.14347(18) 0.1044(3) 0.2207(3) 0.0681(14) Uani 1 1 d . . .
H71A H 0.168 0.1104 0.2633 0.082 Uiso 1 1 calc R . .
H71B H 0.1431 0.056 0.2062 0.082 Uiso 1 1 calc R . .
C72 C 0.0987(3) 0.1216(5) 0.2435(4) 0.134(3) Uani 1 1 d . . .
H72 H 0.1026 0.1685 0.2646 0.161 Uiso 1 1 calc R . .
C73 C 0.0925(3) 0.0745(6) 0.3084(5) 0.223(6) Uani 1 1 d . . .
H73A H 0.1198 0.0767 0.3461 0.335 Uiso 1 1 calc R . .
H73B H 0.0878 0.0277 0.2909 0.335 Uiso 1 1 calc R . .
H73C H 0.0662 0.0896 0.3291 0.335 Uiso 1 1 calc R . .
C74 C 0.0594(3) 0.1242(6) 0.1910(5) 0.180(4) Uani 1 1 d . . .
H74A H 0.0338 0.1384 0.2141 0.27 Uiso 1 1 calc R . .
H74B H 0.0532 0.0792 0.1691 0.27 Uiso 1 1 calc R . .
H74C H 0.0635 0.157 0.1529 0.27 Uiso 1 1 calc R . .
C81 C 0.1971(4) 0.2972(6) 0.3113(5) 0.210(6) Uani 1 1 d . . .
H81A H 0.2301 0.2877 0.3203 0.252 Uiso 1 1 calc R . .
H81B H 0.1942 0.3431 0.2891 0.252 Uiso 1 1 calc R . .
C82 C 0.1888(5) 0.3081(8) 0.3758(5) 0.213(6) Uani 1 1 d . . .
H82 H 0.1558 0.3198 0.3653 0.255 Uiso 1 1 calc R . .
C83 C 0.2062(5) 0.3610(8) 0.4257(9) 0.353(12) Uani 1 1 d . . .
H83A H 0.1931 0.3566 0.4705 0.529 Uiso 1 1 calc R . .
H83B H 0.198 0.4053 0.4032 0.529 Uiso 1 1 calc R . .
H83C H 0.2393 0.3572 0.4378 0.529 Uiso 1 1 calc R . .
C84 C 0.1882(6) 0.2436(12) 0.4183(9) 0.394(15) Uani 1 1 d . . .
H84A H 0.1806 0.2538 0.4665 0.591 Uiso 1 1 calc R . .
H84B H 0.2181 0.222 0.4243 0.591 Uiso 1 1 calc R . .
H84C H 0.1653 0.2127 0.3919 0.591 Uiso 1 1 calc R . .
C91A C 0.1510(6) -0.0225(7) 0.0785(9) 0.095(4) Uani 0.5 1 d P C 1
H91A H 0.1738 -0.0163 0.1234 0.114 Uiso 0.5 1 calc PR C 1
H91B H 0.1673 -0.0418 0.041 0.114 Uiso 0.5 1 calc PR C 1
C92A C 0.1175(7) -0.0768(10) 0.0953(11) 0.092(6) Uani 0.5 1 d P C 1
H92A H 0.0995 -0.058 0.1316 0.11 Uiso 0.5 1 calc PR C 1
C93A C 0.0846(9) -0.0884(12) 0.0201(13) 0.172(9) Uani 0.5 1 d P C 1
H93A H 0.0712 -0.0449 0.002 0.259 Uiso 0.5 1 calc PR C 1
H93B H 0.0604 -0.12 0.0273 0.259 Uiso 0.5 1 calc PR C 1
H93C H 0.1018 -0.1075 -0.0156 0.259 Uiso 0.5 1 calc PR C 1
C94A C 0.1370(10) -0.1400(11) 0.1221(18) 0.211(12) Uani 0.5 1 d P C 1
H94A H 0.113 -0.1704 0.1328 0.317 Uiso 0.5 1 calc PR C 1
H94B H 0.159 -0.1321 0.1668 0.317 Uiso 0.5 1 calc PR C 1
H94C H 0.1523 -0.1609 0.085 0.317 Uiso 0.5 1 calc PR C 1
C91B C 0.1151(6) -0.0191(8) 0.0459(10) 0.112(5) Uani 0.5 1 d P C 2
H91C H 0.1014 -0.0218 -0.0065 0.134 Uiso 0.5 1 calc PR C 2
H91D H 0.0895 -0.0163 0.0735 0.134 Uiso 0.5 1 calc PR C 2
C92B C 0.1366(12) -0.0823(11) 0.0642(18) 0.151(10) Uani 0.5 1 d P C 2
H92B H 0.1593 -0.0873 0.0307 0.181 Uiso 0.5 1 calc PR C 2
C93B C 0.1641(11) -0.0878(11) 0.1418(14) 0.259(16) Uani 0.5 1 d P C 2
H93D H 0.1789 -0.1324 0.1482 0.388 Uiso 0.5 1 calc PR C 2
H93E H 0.1438 -0.0825 0.1776 0.388 Uiso 0.5 1 calc PR C 2
H93F H 0.1873 -0.052 0.1493 0.388 Uiso 0.5 1 calc PR C 2
C94B C 0.1026(13) -0.1453(13) 0.046(2) 0.251(17) Uani 0.5 1 d P C 2
H94D H 0.1192 -0.1878 0.0584 0.376 Uiso 0.5 1 calc PR C 2
H94E H 0.0898 -0.1451 -0.0062 0.376 Uiso 0.5 1 calc PR C 2
H94F H 0.078 -0.1415 0.0746 0.376 Uiso 0.5 1 calc PR C 2
H10 H 0.1957(14) 0.293(2) -0.036(2) 0.041(16) Uiso 1 1 d . . .
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 0 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
16 -2 -2
1 -1 -9
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
O10 Al1 O10 79.42(18) 7 . y
O10 Al1 O11 173.06(15) 7 . y
O10 Al1 O11 93.66(15) . . y
O10 Al1 O4 103.29(15) 7 . y
O10 Al1 O4 124.06(15) . . y
O11 Al1 O4 80.07(12) . . y
O10 Al1 O3 103.66(15) 7 . y
O10 Al1 O3 122.86(15) . . y
O11 Al1 O3 80.47(12) . . y
O4 Al1 O3 110.85(13) . . y
O10 Al1 Al1 40.00(11) 7 7 ?
O10 Al1 Al1 39.41(11) . 7 ?
O11 Al1 Al1 133.08(12) . 7 ?
O4 Al1 Al1 120.99(11) . 7 ?
O3 Al1 Al1 120.49(11) . 7 ?
O10 Al1 Al3 143.44(13) 7 . ?
O10 Al1 Al3 119.59(13) . . ?
O11 Al1 Al3 41.37(9) . . ?
O4 Al1 Al3 91.30(10) . . ?
O3 Al1 Al3 39.96(9) . . ?
Al1 Al1 Al3 147.32(8) 7 . ?
O10 Al1 Al2 143.65(13) 7 . ?
O10 Al1 Al2 115.26(12) . . ?
O11 Al1 Al2 39.63(9) . . ?
O4 Al1 Al2 40.49(9) . . ?
O3 Al1 Al2 95.56(10) . . ?
Al1 Al1 Al2 143.06(8) 7 . ?
Al3 Al1 Al2 60.21(5) . . ?
O8 Al2 O7 105.94(17) . . y
O8 Al2 O6 102.24(16) . . y
O7 Al2 O6 107.50(15) . . y
O8 Al2 O11 173.70(17) . . y
O7 Al2 O11 80.20(13) . . y
O6 Al2 O11 76.83(13) . . y
O8 Al2 O4 99.75(15) . . y
O7 Al2 O4 104.34(13) . . y
O6 Al2 O4 134.11(14) . . y
O11 Al2 O4 77.01(12) . . y
O8 Al2 Al1 138.41(13) . . ?
O7 Al2 Al1 91.39(10) . . ?
O6 Al2 Al1 108.15(11) . . ?
O11 Al2 Al1 38.31(8) . . ?
O4 Al2 Al1 38.74(8) . . ?
O8 Al2 Al3 144.75(14) . . ?
O7 Al2 Al3 39.00(9) . . ?
O6 Al2 Al3 94.97(11) . . ?
O11 Al2 Al3 41.28(9) . . ?
O4 Al2 Al3 89.47(10) . . ?
Al1 Al2 Al3 59.71(4) . . ?
O8 Al2 Al4 140.86(13) . . ?
O7 Al2 Al4 88.62(10) . . ?
O6 Al2 Al4 38.77(10) . . ?
O11 Al2 Al4 39.04(8) . . ?
O4 Al2 Al4 111.75(10) . . ?
Al1 Al2 Al4 75.19(5) . . ?
Al3 Al2 Al4 60.63(5) . . ?
O9 Al3 O5 104.08(17) . . y
O9 Al3 O7 103.23(16) . . y
O5 Al3 O7 110.04(14) . . y
O9 Al3 O3 100.06(15) . . y
O5 Al3 O3 123.86(14) . . y
O7 Al3 O3 112.49(14) . . y
O9 Al3 O11 176.93(16) . . y
O5 Al3 O11 77.37(13) . . y
O7 Al3 O11 78.65(12) . . y
O3 Al3 O11 76.93(12) . . y
O9 Al3 Al1 138.28(13) . . ?
O5 Al3 Al1 107.10(11) . . ?
O7 Al3 Al1 91.43(10) . . ?
O3 Al3 Al1 38.89(9) . . ?
O11 Al3 Al1 38.84(8) . . ?
O9 Al3 Al2 141.60(14) . . ?
O5 Al3 Al2 96.62(11) . . ?
O7 Al3 Al2 38.63(9) . . ?
O3 Al3 Al2 94.49(10) . . ?
O11 Al3 Al2 40.09(8) . . ?
Al1 Al3 Al2 60.08(5) . . ?
O9 Al3 Al4 142.49(14) . . ?
O5 Al3 Al4 39.19(9) . . ?
O7 Al3 Al4 88.50(10) . . ?
O3 Al3 Al4 108.15(10) . . ?
O11 Al3 Al4 39.45(8) . . ?
Al1 Al3 Al4 75.44(5) . . ?
Al2 Al3 Al4 60.82(5) . . ?
O1 Al4 O2 103.51(17) . . y
O1 Al4 O6 98.55(16) . . y
O2 Al4 O6 117.36(16) . . y
O1 Al4 O11 166.37(17) . . y
O2 Al4 O11 90.11(13) . . y
O6 Al4 O11 75.12(13) . . y
O1 Al4 O5 97.18(16) . . y
O2 Al4 O5 117.18(15) . . y
O6 Al4 O5 117.02(15) . . y
O11 Al4 O5 75.72(12) . . y
O1 Al4 Al3 130.12(14) . . ?
O2 Al4 Al3 114.31(12) . . ?
O6 Al4 Al3 92.00(11) . . ?
O11 Al4 Al3 39.94(8) . . ?
O5 Al4 Al3 37.02(9) . . ?
O1 Al4 Al2 132.36(14) . . ?
O2 Al4 Al2 113.03(12) . . ?
O6 Al4 Al2 37.67(9) . . ?
O11 Al4 Al2 38.41(8) . . ?
O5 Al4 Al2 92.43(10) . . ?
Al3 Al4 Al2 58.55(4) . . ?
C11 O1 Al4 170.8(8) . . y
C21 O2 Al4 125.9(3) . . y
C31 O3 Al1 130.1(3) . . y
C31 O3 Al3 128.3(3) . . y
Al1 O3 Al3 101.15(14) . . y
C41 O4 Al1 130.2(3) . . y
C41 O4 Al2 127.7(3) . . y
Al1 O4 Al2 100.77(13) . . y
C51 O5 Al3 127.1(3) . . y
C51 O5 Al4 128.2(3) . . y
Al3 O5 Al4 103.80(14) . . y
C61 O6 Al2 127.7(3) . . y
C61 O6 Al4 127.4(3) . . y
Al2 O6 Al4 103.56(15) . . y
C71 O7 Al2 126.8(3) . . y
C71 O7 Al3 130.7(3) . . y
Al2 O7 Al3 102.37(14) . . y
C81 O8 Al2 154.1(7) . . y
C91B O9 C91A 50.3(7) . . ?
C91B O9 Al3 163.1(9) . . y
C91A O9 Al3 145.7(8) . . y
Al1 O10 Al1 100.58(18) 7 . y
Al1 O11 Al2 102.05(13) . . y
Al1 O11 Al4 145.05(16) . . y
Al2 O11 Al4 102.55(13) . . y
Al1 O11 Al3 99.80(13) . . y
Al2 O11 Al3 98.63(13) . . y
Al4 O11 Al3 100.61(13) . . y
C12 C11 O1 161.8(16) . . ?
C11 C12 C13A 152(5) . . ?
C11 C12 C14B 156(4) . . ?
C13A C12 C14B 45(4) . . ?
C11 C12 C13B 90(2) . . ?
C13A C12 C13B 63(3) . . ?
C14B C12 C13B 99(4) . . ?
C11 C12 C14A 92(2) . . ?
C13A C12 C14A 113(3) . . ?
C14B C12 C14A 69(3) . . ?
C13B C12 C14A 150(3) . . ?
O2 C21 C22 115.0(6) . . ?
C24 C22 C21 110.6(7) . . ?
C24 C22 C23 113.3(9) . . ?
C21 C22 C23 108.5(9) . . ?
O3 C31 C32 112.4(4) . . ?
C34 C32 C31 113.1(5) . . ?
C34 C32 C33 112.0(5) . . ?
C31 C32 C33 108.3(5) . . ?
O4 C41 C42 113.1(4) . . ?
C44 C42 C43 112.4(5) . . ?
C44 C42 C41 113.3(4) . . ?
C43 C42 C41 107.6(5) . . ?
O5 C51 C52 112.2(5) . . ?
C54 C52 C51 114.3(7) . . ?
C54 C52 C53 113.2(7) . . ?
C51 C52 C53 107.5(6) . . ?
O6 C61 C62 112.8(5) . . ?
C64 C62 C61 110.0(6) . . ?
C64 C62 C63 114.1(8) . . ?
C61 C62 C63 105.3(8) . . ?
O7 C71 C72 113.6(4) . . ?
C74 C72 C71 119.7(7) . . ?
C74 C72 C73 111.5(7) . . ?
C71 C72 C73 108.2(6) . . ?
C82 C81 O8 138.1(13) . . ?
C81 C82 C83 128.4(17) . . ?
C81 C82 C84 111.9(14) . . ?
C83 C82 C84 108.2(12) . . ?
O9 C91A C92A 121.4(15) . . ?
C94A C92A C91A 116(2) . . ?
C94A C92A C93A 109.7(19) . . ?
C91A C92A C93A 104.4(15) . . ?
O9 C91B C92B 123(2) . . ?
C91B C92B C93B 116(2) . . ?
C91B C92B C94B 112(3) . . ?
C93B C92B C94B 111(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 O10 1.790(4) 7 y
Al1 O10 1.813(3) . y
Al1 O11 1.816(3) . y
Al1 O4 1.825(3) . y
Al1 O3 1.827(3) . y
Al1 Al1 2.772(2) 7 ?
Al1 Al3 2.8541(18) . ?
Al1 Al2 2.8651(19) . ?
Al2 O8 1.690(3) . y
Al2 O7 1.833(3) . y
Al2 O6 1.845(3) . y
Al2 O11 1.869(3) . y
Al2 O4 1.894(3) . y
Al2 Al3 2.869(2) . y
Al2 Al4 2.936(2) . y
Al3 O9 1.695(4) . y
Al3 O5 1.817(3) . y
Al3 O7 1.848(3) . y
Al3 O3 1.868(3) . y
Al3 O11 1.914(3) . y
Al3 Al4 2.931(2) . ?
Al4 O1 1.719(3) . y
Al4 O2 1.766(3) . y
Al4 O6 1.891(3) . y
Al4 O11 1.895(3) . y
Al4 O5 1.907(3) . y
O1 C11 1.223(8) . y
O2 C21 1.426(6) . y
O3 C31 1.438(5) . y
O4 C41 1.448(5) . y
O5 C51 1.431(5) . y
O6 C61 1.430(5) . y
O7 C71 1.440(5) . y
O8 C81 1.271(9) . y
O9 C91B 1.306(15) . y
O9 C91A 1.325(14) . y
O10 Al1 1.790(4) 7 ?
C11 C12 1.219(13) . ?
C12 C13A 1.29(4) . ?
C12 C14B 1.29(3) . ?
C12 C13B 1.63(4) . ?
C12 C14A 1.65(3) . ?
C21 C22 1.478(10) . ?
C22 C24 1.465(12) . ?
C22 C23 1.518(11) . ?
C31 C32 1.511(7) . ?
C32 C34 1.475(8) . ?
C32 C33 1.538(7) . ?
C41 C42 1.527(7) . ?
C42 C44 1.504(7) . ?
C42 C43 1.524(7) . ?
C51 C52 1.493(8) . ?
C52 C54 1.474(10) . ?
C52 C53 1.574(9) . ?
C61 C62 1.513(9) . ?
C62 C64 1.496(11) . ?
C62 C63 1.572(11) . ?
C71 C72 1.477(8) . ?
C72 C74 1.366(9) . ?
C72 C73 1.524(9) . ?
C81 C82 1.257(11) . ?
C82 C83 1.401(13) . ?
C82 C84 1.466(19) . ?
C91A C92A 1.50(2) . ?
C92A C94A 1.40(3) . ?
C92A C93A 1.55(3) . ?
C91B C92B 1.39(3) . ?
C92B C93B 1.51(4) . ?
C92B C94B 1.57(3) . ?
