#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016439.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_7016439
loop_
_publ_author_name
'König, R'
'Scholz, G.'
'Veiczi, M.'
'Jäger, C'
'Troyanov, S. I.'
'Kemnitz, E.'
_publ_section_title
;
 New crystalline aluminum alkoxide oxide fluorides: Evidence of the
 mechanism of the fluorolytic sol-gel reaction.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8701
_journal_page_last               8710
_journal_paper_doi               10.1039/c1dt10514k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H150 Al16 F20 O26'
_chemical_formula_weight         2171.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.679(4)
_cell_angle_beta                 100.678(4)
_cell_angle_gamma                100.788(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7854(5)
_cell_length_b                   13.6679(6)
_cell_length_c                   20.0924(9)
_cell_measurement_reflns_used    23065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2824.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  IPDS(Stoe)
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48389
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         13439
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                8182
_reflns_number_total             13450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10514k.txt
_cod_data_source_block           a2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Al1 Al 0.23731(11) 0.74410(8) 0.17725(5) 0.0291(2) Uani 1 1 d .
Al2 Al 0.30374(12) 0.74767(9) 0.04338(6) 0.0362(3) Uani 1 1 d .
Al3 Al 0.06534(11) 0.60228(7) 0.01365(5) 0.0260(2) Uani 1 1 d .
Al4 Al 0.07710(13) 0.80897(8) 0.06470(6) 0.0360(3) Uani 1 1 d .
Al5 Al 0.17073(12) 0.57866(8) 0.25130(5) 0.0323(3) Uani 1 1 d .
Al6 Al 0.16763(14) 0.66334(11) 0.38999(6) 0.0437(3) Uani 1 1 d .
Al7 Al 0.38592(13) 0.59259(10) 0.36431(6) 0.0402(3) Uani 1 1 d .
Al8 Al 0.36902(13) 0.79648(9) 0.34887(6) 0.0403(3) Uani 1 1 d .
F1 F 0.1053(2) 0.68255(15) 0.21414(10) 0.0322(5) Uani 1 1 d .
F2 F 0.2842(2) 0.62587(15) 0.19509(10) 0.0314(5) Uani 1 1 d .
F3 F 0.3323(3) 0.82068(19) 0.26099(13) 0.0512(6) Uani 1 1 d .
F4 F 0.4326(3) 0.77556(19) 0.00797(12) 0.0508(7) Uani 1 1 d .
F5 F 0.0297(2) 0.49654(17) 0.05790(12) 0.0430(6) Uani 1 1 d .
F6 F -0.0129(3) 0.89520(17) 0.05055(12) 0.0538(7) Uani 1 1 d .
F7 F 0.0752(2) 0.48492(16) 0.18806(10) 0.0376(5) Uani 1 1 d .
F8 F 0.0676(3) 0.6689(2) 0.44435(13) 0.0620(8) Uani 1 1 d .
F9 F 0.4986(3) 0.5300(2) 0.39435(13) 0.0536(7) Uani 1 1 d .
F10 F 0.4629(3) 0.91286(19) 0.38222(13) 0.0575(7) Uani 1 1 d .
O1 O 0.1602(2) 0.70019(17) 0.08462(12) 0.0299(5) Uani 1 1 d .
O2 O 0.3802(3) 0.77478(18) 0.13407(13) 0.0335(6) Uani 1 1 d .
O3 O 0.1417(3) 0.84526(18) 0.15694(13) 0.0342(6) Uani 1 1 d .
O4 O 0.2169(2) 0.62970(18) -0.01629(12) 0.0314(6) Uani 1 1 d .
O5 O 0.2115(3) 0.84405(19) 0.02354(14) 0.0457(8) Uani 1 1 d .
O6 O -0.0337(3) 0.69756(18) 0.00645(12) 0.0309(6) Uani 1 1 d .
O7 O 0.2723(3) 0.66791(19) 0.32459(12) 0.0335(6) Uani 1 1 d .
O8 O 0.0616(3) 0.5775(2) 0.31594(14) 0.0429(7) Uani 1 1 d .
O9 O 0.2888(3) 0.50255(19) 0.28975(13) 0.0375(6) Uani 1 1 d .
O10 O 0.2893(3) 0.5978(2) 0.42957(14) 0.0458(7) Uani 1 1 d .
O11 O 0.2434(3) 0.8004(2) 0.40050(14) 0.0497(8) Uani 1 1 d .
O12 O 0.4920(3) 0.7195(2) 0.37264(15) 0.0472(7) Uani 1 1 d .
O13 O 0.4971(5) 0.0190(3) 0.2813(2) 0.0879(15) Uani 1 1 d .
H13A H 0.5144 -0.0019 0.3190 0.132 Uiso 1 1 calc R
C1 C 0.5144(4) 0.7841(3) 0.1665(2) 0.0389(9) Uani 1 1 d .
H1 H 0.5211 0.7919 0.2172 0.047 Uiso 1 1 calc R
C2 C 0.5962(4) 0.8776(3) 0.1507(3) 0.0487(11) Uani 1 1 d .
H2A H 0.6037 0.8668 0.1027 0.073 Uiso 1 1 calc R
H2B H 0.6824 0.8915 0.1806 0.073 Uiso 1 1 calc R
H2C H 0.5556 0.9351 0.1587 0.073 Uiso 1 1 calc R
C3 C 0.5588(5) 0.6894(3) 0.1448(3) 0.0509(11) Uani 1 1 d .
H3A H 0.5020 0.6310 0.1553 0.076 Uiso 1 1 calc R
H3B H 0.6476 0.6943 0.1696 0.076 Uiso 1 1 calc R
H3C H 0.5558 0.6813 0.0953 0.076 Uiso 1 1 calc R
C4 C 0.1023(4) 0.9123(3) 0.2063(2) 0.0390(9) Uani 1 1 d .
H4 H 0.1493 0.9066 0.2530 0.047 Uiso 1 1 calc R
C5 C -0.0404(5) 0.8789(4) 0.2032(3) 0.0514(11) Uani 1 1 d .
H5A H -0.0890 0.8859 0.1583 0.077 Uiso 1 1 calc R
H5B H -0.0651 0.9209 0.2393 0.077 Uiso 1 1 calc R
H5C H -0.0596 0.8082 0.2099 0.077 Uiso 1 1 calc R
C6 C 0.1408(6) 1.0204(3) 0.1953(3) 0.0584(13) Uani 1 1 d .
C7 C 0.2507(4) 0.5829(3) -0.07722(19) 0.0342(8) Uani 1 1 d .
H7 H 0.1805 0.5226 -0.0986 0.041 Uiso 1 1 calc R
C8 C 0.2589(5) 0.6549(3) -0.1287(2) 0.0478(11) Uani 1 1 d .
H8A H 0.1763 0.6756 -0.1402 0.072 Uiso 1 1 calc R
H8B H 0.2780 0.6213 -0.1702 0.072 Uiso 1 1 calc R
H8C H 0.3277 0.7144 -0.1089 0.072 Uiso 1 1 calc R
C9 C 0.3741(5) 0.5471(4) -0.0570(3) 0.0566(12) Uani 1 1 d .
H9A H 0.4449 0.6053 -0.0370 0.085 Uiso 1 1 calc R
H9B H 0.3936 0.5112 -0.0976 0.085 Uiso 1 1 calc R
H9C H 0.3642 0.5016 -0.0232 0.085 Uiso 1 1 calc R
C10 C 0.2477(8) 0.9355(4) -0.0057(3) 0.092(2) Uani 1 1 d U
H10 H 0.1706 0.9632 0.0012 0.111 Uiso 1 1 calc R
C11 C 0.3391(4) 1.0120(3) 0.0422(2) 0.0445(10) Uani 1 1 d .
H11A H 0.4226 0.9921 0.0509 0.067 Uiso 1 1 calc R
H11B H 0.3091 1.0210 0.0852 0.067 Uiso 1 1 calc R
H11C H 0.3485 1.0754 0.0235 0.067 Uiso 1 1 calc R
C12 C 0.2179(7) 0.9242(4) -0.0749(3) 0.083(2) Uani 1 1 d .
H12A H 0.2047 0.9882 -0.0892 0.124 Uiso 1 1 calc R
H12B H 0.1387 0.8723 -0.0923 0.124 Uiso 1 1 calc R
H12C H 0.2888 0.9037 -0.0933 0.124 Uiso 1 1 calc R
C13 C -0.1540(4) 0.6945(3) -0.0413(2) 0.0347(8) Uani 1 1 d .
H13 H -0.1870 0.6241 -0.0664 0.042 Uiso 1 1 calc R
C14 C -0.1304(4) 0.7636(3) -0.0928(2) 0.0404(9) Uani 1 1 d .
H14A H -0.0990 0.8332 -0.0691 0.061 Uiso 1 1 calc R
H14B H -0.2112 0.7588 -0.1260 0.061 Uiso 1 1 calc R
H14C H -0.0657 0.7439 -0.1169 0.061 Uiso 1 1 calc R
C15 C -0.2528(5) 0.7207(4) -0.0013(3) 0.0586(13) Uani 1 1 d .
H15A H -0.2572 0.6790 0.0350 0.088 Uiso 1 1 calc R
H15B H -0.3377 0.7080 -0.0324 0.088 Uiso 1 1 calc R
H15C H -0.2274 0.7921 0.0191 0.088 Uiso 1 1 calc R
C16 C -0.0726(5) 0.5287(4) 0.3054(4) 0.079(2) Uani 1 1 d .
H16 H -0.0773 0.5554 0.3532 0.095 Uiso 1 1 calc R
C17 C -0.0908(7) 0.4274(5) 0.3187(4) 0.092(2) Uani 1 1 d .
H17A H -0.1834 0.3974 0.3096 0.139 Uiso 1 1 calc R
H17B H -0.0523 0.4268 0.3668 0.139 Uiso 1 1 calc R
H17C H -0.0492 0.3882 0.2890 0.139 Uiso 1 1 calc R
C18 C -0.1597(6) 0.5805(6) 0.2774(5) 0.110(3) Uani 1 1 d U
H18A H -0.1465 0.6462 0.3062 0.164 Uiso 1 1 calc R
H18B H -0.2474 0.5422 0.2747 0.164 Uiso 1 1 calc R
H18C H -0.1479 0.5906 0.2313 0.164 Uiso 1 1 calc R
C19 C 0.3048(5) 0.4050(3) 0.2594(2) 0.0503(12) Uani 1 1 d .
H19 H 0.2327 0.3797 0.2184 0.060 Uiso 1 1 calc R
C20 C 0.4274(6) 0.4159(4) 0.2348(3) 0.0658(14) Uani 1 1 d .
H20A H 0.4330 0.4696 0.2065 0.099 Uiso 1 1 calc R
H20B H 0.4297 0.3523 0.2075 0.099 Uiso 1 1 calc R
H20C H 0.5005 0.4331 0.2742 0.099 Uiso 1 1 calc R
C21 C 0.2917(7) 0.3311(4) 0.3085(3) 0.0762(18) Uani 1 1 d .
H21A H 0.3599 0.3546 0.3500 0.114 Uiso 1 1 calc R
H21B H 0.2997 0.2651 0.2869 0.114 Uiso 1 1 calc R
H21C H 0.2071 0.3252 0.3207 0.114 Uiso 1 1 calc R
C22 C 0.3041(6) 0.5511(4) 0.4918(2) 0.0579(13) Uani 1 1 d .
H22 H 0.3839 0.5230 0.4956 0.069 Uiso 1 1 calc R
C23 C 0.1924(6) 0.4660(4) 0.4853(3) 0.0704(16) Uani 1 1 d .
H23A H 0.1135 0.4921 0.4842 0.106 Uiso 1 1 calc R
H23B H 0.2066 0.4301 0.5246 0.106 Uiso 1 1 calc R
H23C H 0.1833 0.4196 0.4428 0.106 Uiso 1 1 calc R
C24 C 0.3228(7) 0.6304(5) 0.5533(2) 0.0719(17) Uani 1 1 d .
H24A H 0.3943 0.6860 0.5525 0.108 Uiso 1 1 calc R
H24B H 0.3429 0.6010 0.5952 0.108 Uiso 1 1 calc R
H24C H 0.2436 0.6559 0.5524 0.108 Uiso 1 1 calc R
C25 C 0.2230(7) 0.8859(5) 0.4438(3) 0.0746(18) Uani 1 1 d .
H25 H 0.2842 0.9388 0.4286 0.089 Uiso 1 1 calc R
C26 C 0.2927(9) 0.8983(6) 0.5132(3) 0.111(3) Uani 1 1 d U
H26A H 0.2729 0.9556 0.5402 0.166 Uiso 1 1 calc R
H26B H 0.3856 0.9109 0.5143 0.166 Uiso 1 1 calc R
H26C H 0.2675 0.8369 0.5326 0.166 Uiso 1 1 calc R
C27 C 0.1123(12) 0.9176(9) 0.4188(6) 0.173(5) Uani 1 1 d U
H27A H 0.1349 0.9800 0.4000 0.260 Uiso 1 1 calc R
H27B H 0.0672 0.9300 0.4559 0.260 Uiso 1 1 calc R
H27C H 0.0560 0.8654 0.3825 0.260 Uiso 1 1 calc R
C28 C 0.6311(5) 0.7491(5) 0.4045(3) 0.0755(19) Uani 1 1 d .
H28 H 0.6593 0.6833 0.4023 0.091 Uiso 1 1 calc R
C29 C 0.6472(6) 0.7823(6) 0.4790(3) 0.096(2) Uani 1 1 d .
H29A H 0.7393 0.7997 0.5006 0.144 Uiso 1 1 calc R
H29B H 0.6035 0.7275 0.4994 0.144 Uiso 1 1 calc R
H29C H 0.6093 0.8414 0.4863 0.144 Uiso 1 1 calc R
C30 C 0.7039(7) 0.8039(8) 0.3607(4) 0.117(3) Uani 1 1 d .
H30A H 0.6910 0.7616 0.3161 0.175 Uiso 1 1 calc R
H30B H 0.7960 0.8207 0.3825 0.175 Uiso 1 1 calc R
H30C H 0.6735 0.8661 0.3542 0.175 Uiso 1 1 calc R
C31 C 0.5691(9) 0.1211(5) 0.2871(4) 0.103(3) Uani 1 1 d .
H31 H 0.5535 0.1666 0.3260 0.123 Uiso 1 1 calc R
C32 C 0.5411(9) 0.1582(5) 0.2235(5) 0.111(3) Uani 1 1 d .
H32A H 0.5590 0.1125 0.1869 0.166 Uiso 1 1 calc R
H32B H 0.5951 0.2255 0.2272 0.166 Uiso 1 1 calc R
H32C H 0.4498 0.1619 0.2129 0.166 Uiso 1 1 calc R
C33 C 0.7171(10) 0.1125(6) 0.2978(5) 0.131(4) Uani 1 1 d .
H33A H 0.7393 0.0798 0.3379 0.197 Uiso 1 1 calc R
H33B H 0.7722 0.1802 0.3050 0.197 Uiso 1 1 calc R
H33C H 0.7303 0.0724 0.2570 0.197 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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_
_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
F2 Al1 F1 77.08(10) . .
F2 Al1 O1 96.83(11) . .
F1 Al1 O1 98.17(11) . .
F2 Al1 F3 95.20(11) . .
F1 Al1 F3 94.55(12) . .
O1 Al1 F3 164.14(12) . .
F2 Al1 O2 89.75(11) . .
F1 Al1 O2 165.80(12) . .
O1 Al1 O2 77.92(12) . .
F3 Al1 O2 91.87(12) . .
F2 Al1 O3 164.06(13) . .
F1 Al1 O3 88.62(12) . .
O1 Al1 O3 78.05(11) . .
F3 Al1 O3 92.89(12) . .
O2 Al1 O3 103.70(12) . .
F2 Al1 Al5 39.58(7) . .
F1 Al1 Al5 38.93(7) . .
O1 Al1 Al5 107.73(8) . .
F3 Al1 Al5 88.12(9) . .
O2 Al1 Al5 128.93(9) . .
O3 Al1 Al5 127.32(10) . .
F2 Al1 Al4 136.23(8) . .
F1 Al1 Al4 97.03(8) . .
O1 Al1 Al4 40.36(8) . .
F3 Al1 Al4 128.57(9) . .
O2 Al1 Al4 88.78(9) . .
O3 Al1 Al4 37.86(8) . .
Al5 Al1 Al4 128.99(5) . .
F2 Al1 Al2 98.31(8) . .
F1 Al1 Al2 138.49(8) . .
O1 Al1 Al2 40.78(9) . .
F3 Al1 Al2 126.93(10) . .
O2 Al1 Al2 37.54(8) . .
O3 Al1 Al2 87.68(9) . .
Al5 Al1 Al2 131.42(5) . .
Al4 Al1 Al2 57.84(4) . .
F4 Al2 O2 100.86(13) . .
F4 Al2 O5 104.53(15) . .
O2 Al2 O5 108.53(14) . .
F4 Al2 O4 98.67(13) . .
O2 Al2 O4 133.75(12) . .
O5 Al2 O4 106.41(13) . .
F4 Al2 O1 173.28(14) . .
O2 Al2 O1 78.54(12) . .
O5 Al2 O1 81.91(13) . .
O4 Al2 O1 77.39(11) . .
F4 Al2 Al4 143.72(12) . .
O2 Al2 Al4 93.59(10) . .
O5 Al2 Al4 39.19(10) . .
O4 Al2 Al4 94.77(10) . .
O1 Al2 Al4 42.78(8) . .
F4 Al2 Al3 137.43(10) . .
O2 Al2 Al3 113.28(10) . .
O5 Al2 Al3 88.45(10) . .
O4 Al2 Al3 39.05(9) . .
O1 Al2 Al3 39.48(8) . .
Al4 Al2 Al3 60.60(4) . .
F4 Al2 Al1 140.58(10) . .
O2 Al2 Al1 39.73(9) . .
O5 Al2 Al1 92.45(10) . .
O4 Al2 Al1 110.40(9) . .
O1 Al2 Al1 39.21(8) . .
Al4 Al2 Al1 61.07(4) . .
Al3 Al2 Al1 77.06(4) . .
F5 Al3 O4 120.73(12) . .
F5 Al3 O6 122.77(13) . .
O4 Al3 O6 115.96(12) . .
F5 Al3 O1 101.37(11) . .
O4 Al3 O1 80.64(12) . .
O6 Al3 O1 80.11(11) . .
F5 Al3 F5 78.62(12) . 2_565
O4 Al3 F5 99.19(12) . 2_565
O6 Al3 F5 100.06(12) . 2_565
O1 Al3 F5 179.80(15) . 2_565
F5 Al3 Al3 39.95(8) . 2_565
O4 Al3 Al3 115.49(10) . 2_565
O6 Al3 Al3 117.35(10) . 2_565
O1 Al3 Al3 141.32(9) . 2_565
F5 Al3 Al3 38.67(7) 2_565 2_565
F5 Al3 Al2 125.35(9) . .
O4 Al3 Al2 39.89(8) . .
O6 Al3 Al2 93.77(9) . .
O1 Al3 Al2 41.96(9) . .
F5 Al3 Al2 137.89(10) 2_565 .
Al3 Al3 Al2 148.73(7) 2_565 .
F5 Al3 Al4 126.26(9) . .
O4 Al3 Al4 94.02(9) . .
O6 Al3 Al4 39.91(8) . .
O1 Al3 Al4 41.39(8) . .
F5 Al3 Al4 138.77(9) 2_565 .
Al3 Al3 Al4 150.41(7) 2_565 .
Al2 Al3 Al4 59.01(4) . .
F6 Al4 O5 104.90(15) . .
F6 Al4 O3 100.31(13) . .
O5 Al4 O3 106.26(14) . .
F6 Al4 O6 98.76(13) . .
O5 Al4 O6 105.80(13) . .
O3 Al4 O6 136.68(12) . .
F6 Al4 O1 172.20(15) . .
O5 Al4 O1 82.70(13) . .
O3 Al4 O1 78.87(11) . .
O6 Al4 O1 77.14(11) . .
F6 Al4 Al2 144.49(12) . .
O5 Al4 Al2 39.60(10) . .
O3 Al4 Al2 92.27(10) . .
O6 Al4 Al2 94.24(10) . .
O1 Al4 Al2 43.16(8) . .
F6 Al4 Al3 137.55(11) . .
O5 Al4 Al3 88.57(10) . .
O3 Al4 Al3 114.45(9) . .
O6 Al4 Al3 38.97(8) . .
O1 Al4 Al3 39.29(8) . .
Al2 Al4 Al3 60.39(4) . .
F6 Al4 Al1 140.11(10) . .
O5 Al4 Al1 92.81(10) . .
O3 Al4 Al1 39.90(8) . .
O6 Al4 Al1 110.54(8) . .
O1 Al4 Al1 39.16(8) . .
Al2 Al4 Al1 61.09(4) . .
Al3 Al4 Al1 76.98(4) . .
F7 Al5 O7 173.80(12) . .
F7 Al5 F1 94.44(10) . .
O7 Al5 F1 91.06(11) . .
F7 Al5 F2 94.13(11) . .
O7 Al5 F2 90.04(12) . .
F1 Al5 F2 74.92(10) . .
F7 Al5 O9 97.85(12) . .
O7 Al5 O9 77.54(12) . .
F1 Al5 O9 161.24(13) . .
F2 Al5 O9 90.06(12) . .
F7 Al5 O8 99.50(13) . .
O7 Al5 O8 77.53(13) . .
F1 Al5 O8 90.95(12) . .
F2 Al5 O8 161.11(13) . .
O9 Al5 O8 100.88(13) . .
F7 Al5 Al7 136.03(9) . .
O7 Al5 Al7 39.12(9) . .
F1 Al5 Al7 128.89(9) . .
F2 Al5 Al7 91.05(8) . .
O9 Al5 Al7 38.44(9) . .
O8 Al5 Al7 88.18(10) . .
F7 Al5 Al6 137.29(10) . .
O7 Al5 Al6 39.32(9) . .
F1 Al5 Al6 92.66(8) . .
F2 Al5 Al6 128.31(8) . .
O9 Al5 Al6 87.88(9) . .
O8 Al5 Al6 38.26(10) . .
Al7 Al5 Al6 58.20(4) . .
F7 Al5 Al1 103.21(8) . .
O7 Al5 Al1 82.89(9) . .
F1 Al5 Al1 38.09(7) . .
F2 Al5 Al1 38.20(7) . .
O9 Al5 Al1 124.44(10) . .
O8 Al5 Al1 124.77(10) . .
Al7 Al5 Al1 107.46(5) . .
Al6 Al5 Al1 108.06(5) . .
F8 Al6 O8 101.34(16) . .
F8 Al6 O10 105.35(15) . .
O8 Al6 O10 108.24(15) . .
F8 Al6 O11 99.29(16) . .
O8 Al6 O11 130.90(14) . .
O10 Al6 O11 108.38(16) . .
F8 Al6 O7 173.81(15) . .
O8 Al6 O7 78.01(13) . .
O10 Al6 O7 80.61(13) . .
O11 Al6 O7 76.92(13) . .
F8 Al6 Al7 144.81(12) . .
O8 Al6 Al7 91.98(11) . .
O10 Al6 Al7 39.51(10) . .
O11 Al6 Al7 96.01(12) . .
O7 Al6 Al7 41.23(8) . .
F8 Al6 Al8 138.40(13) . .
O8 Al6 Al8 111.12(10) . .
O10 Al6 Al8 88.83(11) . .
O11 Al6 Al8 39.43(11) . .
O7 Al6 Al8 38.60(9) . .
Al7 Al6 Al8 60.72(5) . .
F8 Al6 Al5 141.30(13) . .
O8 Al6 Al5 40.11(10) . .
O10 Al6 Al5 93.84(11) . .
O11 Al6 Al5 106.15(10) . .
O7 Al6 Al5 37.94(9) . .
Al7 Al6 Al5 60.76(4) . .
Al8 Al6 Al5 73.73(5) . .
F9 Al7 O10 104.64(14) . .
F9 Al7 O9 101.63(14) . .
O10 Al7 O9 107.81(15) . .
F9 Al7 O12 98.76(15) . .
O10 Al7 O12 107.79(16) . .
O9 Al7 O12 132.44(14) . .
F9 Al7 O7 173.68(15) . .
O10 Al7 O7 81.31(13) . .
O9 Al7 O7 78.20(12) . .
O12 Al7 O7 77.13(13) . .
F9 Al7 Al6 144.49(12) . .
O10 Al7 Al6 39.88(9) . .
O9 Al7 Al6 91.79(11) . .
O12 Al7 Al6 95.83(12) . .
O7 Al7 Al6 41.57(9) . .
F9 Al7 Al8 138.19(12) . .
O10 Al7 Al8 89.00(11) . .
O9 Al7 Al8 111.58(9) . .
O12 Al7 Al8 39.73(10) . .
O7 Al7 Al8 38.44(9) . .
Al6 Al7 Al8 60.60(5) . .
F9 Al7 Al5 141.59(12) . .
O10 Al7 Al5 94.41(11) . .
O9 Al7 Al5 40.17(9) . .
O12 Al7 Al5 106.81(10) . .
O7 Al7 Al5 38.05(8) . .
Al6 Al7 Al5 61.04(4) . .
Al8 Al7 Al5 73.79(4) . .
F10 Al8 F3 95.95(13) . .
F10 Al8 O7 172.47(14) . .
F3 Al8 O7 91.57(12) . .
F10 Al8 O11 97.64(16) . .
F3 Al8 O11 117.98(15) . .
O7 Al8 O11 78.58(14) . .
F10 Al8 O12 98.42(15) . .
F3 Al8 O12 118.85(15) . .
O7 Al8 O12 77.98(13) . .
O11 Al8 O12 118.34(15) . .
F10 Al8 Al6 134.76(12) . .
F3 Al8 Al6 115.58(11) . .
O7 Al8 Al6 40.01(9) . .
O11 Al8 Al6 39.72(10) . .
O12 Al8 Al6 93.82(11) . .
F10 Al8 Al7 135.41(12) . .
F3 Al8 Al7 115.62(10) . .
O7 Al8 Al7 39.53(9) . .
O11 Al8 Al7 94.35(11) . .
O12 Al8 Al7 39.51(10) . .
Al6 Al8 Al7 58.69(5) . .
Al1 F1 Al5 102.98(12) . .
Al1 F2 Al5 102.22(12) . .
Al8 F3 Al1 134.81(15) . .
Al3 F5 Al3 101.38(12) . 2_565
Al3 O1 Al1 151.68(14) . .
Al3 O1 Al4 99.33(12) . .
Al1 O1 Al4 100.48(12) . .
Al3 O1 Al2 98.56(12) . .
Al1 O1 Al2 100.01(12) . .
Al4 O1 Al2 94.06(11) . .
C1 O2 Al2 129.2(2) . .
C1 O2 Al1 125.3(2) . .
Al2 O2 Al1 102.74(13) . .
C4 O3 Al4 129.4(2) . .
C4 O3 Al1 126.1(2) . .
Al4 O3 Al1 102.24(13) . .
C7 O4 Al3 129.2(2) . .
C7 O4 Al2 129.0(2) . .
Al3 O4 Al2 101.06(13) . .
C10 O5 Al4 128.4(4) . .
C10 O5 Al2 129.5(4) . .
Al4 O5 Al2 101.21(13) . .
C13 O6 Al3 129.5(2) . .
C13 O6 Al4 128.4(2) . .
Al3 O6 Al4 101.12(13) . .
Al5 O7 Al8 142.57(15) . .
Al5 O7 Al7 102.83(14) . .
Al8 O7 Al7 102.03(14) . .
Al5 O7 Al6 102.74(14) . .
Al8 O7 Al6 101.39(14) . .
Al7 O7 Al6 97.20(12) . .
C16 O8 Al6 130.2(4) . .
C16 O8 Al5 127.9(4) . .
Al6 O8 Al5 101.64(15) . .
C19 O9 Al7 131.3(3) . .
C19 O9 Al5 126.7(2) . .
Al7 O9 Al5 101.39(13) . .
C22 O10 Al7 126.6(3) . .
C22 O10 Al6 132.6(3) . .
Al7 O10 Al6 100.61(13) . .
C25 O11 Al8 128.5(4) . .
C25 O11 Al6 130.2(4) . .
Al8 O11 Al6 100.85(15) . .
C28 O12 Al7 126.4(3) . .
C28 O12 Al8 131.6(3) . .
Al7 O12 Al8 100.76(15) . .
O2 C1 C3 110.0(3) . .
O2 C1 C2 110.1(3) . .
C3 C1 C2 112.6(4) . .
O3 C4 C5 109.8(3) . .
O3 C4 C6 110.4(3) . .
C5 C4 C6 113.2(4) . .
O4 C7 C9 109.4(3) . .
O4 C7 C8 110.4(3) . .
C9 C7 C8 112.7(4) . .
C12 C10 C11 129.8(5) . .
C12 C10 O5 115.2(4) . .
C11 C10 O5 112.3(4) . .
O6 C13 C14 110.1(3) . .
O6 C13 C15 109.2(4) . .
C14 C13 C15 112.6(3) . .
C18 C16 C17 130.3(6) . .
C18 C16 O8 116.2(5) . .
C17 C16 O8 113.0(5) . .
O9 C19 C20 110.5(4) . .
O9 C19 C21 110.2(4) . .
C20 C19 C21 113.9(5) . .
O10 C22 C23 109.4(4) . .
O10 C22 C24 109.3(4) . .
C23 C22 C24 114.2(5) . .
C27 C25 C26 128.7(7) . .
C27 C25 O11 113.9(6) . .
C26 C25 O11 113.2(5) . .
C30 C28 O12 111.3(5) . .
C30 C28 C29 123.8(6) . .
O12 C28 C29 109.2(5) . .
C32 C31 O13 110.4(6) . .
C32 C31 C33 105.6(8) . .
O13 C31 C33 105.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 F2 1.835(2) .
Al1 F1 1.836(2) .
Al1 O1 1.870(3) .
Al1 F3 1.878(3) .
Al1 O2 1.908(3) .
Al1 O3 1.911(3) .
Al1 Al5 2.9006(14) .
Al1 Al4 2.9116(15) .
Al1 Al2 2.9124(16) .
Al2 F4 1.678(3) .
Al2 O2 1.819(3) .
Al2 O5 1.830(3) .
Al2 O4 1.866(3) .
Al2 O1 1.931(3) .
Al2 Al4 2.8164(19) .
Al2 Al3 2.8565(16) .
Al3 F5 1.801(2) .
Al3 O4 1.834(3) .
Al3 O6 1.835(3) .
Al3 O1 1.837(3) .
Al3 F5 1.851(3) 2_565
Al3 Al3 2.826(2) 2_565
Al3 Al4 2.8623(15) .
Al4 F6 1.678(3) .
Al4 O5 1.814(3) .
Al4 O3 1.829(3) .
Al4 O6 1.872(3) .
Al4 O1 1.918(3) .
Al5 F7 1.720(2) .
Al5 O7 1.828(3) .
Al5 F1 1.870(2) .
Al5 F2 1.891(2) .
Al5 O9 1.903(3) .
Al5 O8 1.907(3) .
Al5 Al7 2.8913(16) .
Al5 Al6 2.8991(17) .
Al6 F8 1.677(3) .
Al6 O8 1.833(3) .
Al6 O10 1.837(3) .
Al6 O11 1.869(3) .
Al6 O7 1.883(3) .
Al6 Al7 2.816(2) .
Al6 Al8 2.872(2) .
Al7 F9 1.677(3) .
Al7 O10 1.823(3) .
Al7 O9 1.834(3) .
Al7 O12 1.862(3) .
Al7 O7 1.871(3) .
Al7 Al8 2.8751(17) .
Al8 F10 1.703(3) .
Al8 F3 1.819(3) .
Al8 O7 1.828(3) .
Al8 O11 1.857(4) .
Al8 O12 1.871(3) .
F5 Al3 1.851(3) 2_565
O2 C1 1.448(5) .
O3 C4 1.447(5) .
O4 C7 1.453(4) .
O5 C10 1.461(5) .
O6 C13 1.454(4) .
O8 C16 1.441(6) .
O9 C19 1.454(5) .
O10 C22 1.466(5) .
O11 C25 1.449(6) .
O12 C28 1.476(6) .
O13 C31 1.445(7) .
C1 C3 1.508(6) .
C1 C2 1.513(6) .
C4 C5 1.508(7) .
C4 C6 1.512(6) .
C7 C9 1.505(6) .
C7 C8 1.510(6) .
C10 C12 1.350(7) .
C10 C11 1.421(6) .
C13 C14 1.505(5) .
C13 C15 1.517(6) .
C16 C18 1.359(8) .
C16 C17 1.425(8) .
C19 C20 1.483(8) .
C19 C21 1.497(7) .
C22 C23 1.484(8) .
C22 C24 1.502(7) .
C25 C27 1.374(11) .
C25 C26 1.431(8) .
C28 C30 1.464(10) .
C28 C29 1.482(9) .
C31 C32 1.430(11) .
C31 C33 1.598(13) .
