#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:19:36 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040328.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_7040328
loop_
_publ_author_name
'Han, Zhangang'
'Zhang, Huixia'
'Yan, Jinshuang'
'Zhai, Xueliang'
_publ_section_title
;
 A highly aluminum-doped β-isomer Keggin-type tungstoaluminate.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14044
_journal_page_last               14048
_journal_paper_doi               10.1039/c6dt02618d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C12 H26 Al4.5 N2 O44 W8.5'
_chemical_formula_weight         2586.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.266(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.005(4)
_cell_length_b                   14.757(5)
_cell_length_c                   17.197(6)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.49
_cell_volume                     2498.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11985
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    19.672
_exptl_absorpt_correction_T_max  0.078
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2303
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         5.410
_refine_diff_density_min         -3.819
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+70.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4141
_reflns_number_total             4568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02618d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040328.cif.
;
_cod_original_cell_volume        2498.5(15)
_cod_original_sg_symbol_H-M      'P2(1)/m  '
_cod_original_formula_sum        'C12 H26 Al4.50 N2 O44 W8.50'
_cod_database_code               7040328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_group
O3W O 0.318(3) 0.2500 0.2955(19) 0.139(7) Uani 1 2 d SU .
W1 W 0.29642(5) 0.62545(3) 0.05365(3) 0.02050(15) Uani 1 1 d . .
W2 W 0.27035(5) 0.62091(4) 0.24613(3) 0.02830(16) Uani 1 1 d . .
W3 W 0.52705(5) 0.51200(3) 0.18053(3) 0.01939(15) Uani 1 1 d . .
W4 W 0.61092(6) 0.63547(3) 0.37171(3) 0.02695(16) Uani 1 1 d . .
W5 W 0.85732(14) 0.7500 0.30994(7) 0.0319(3) Uani 0.50 2 d SP 1
Al5 Al 0.85732(14) 0.7500 0.30994(7) 0.0319(3) Uani 0.50 2 d SP 2
Al1 Al 0.5360(5) 0.7500 0.1858(3) 0.0150(9) Uani 1 2 d S .
Al2 Al 0.7840(3) 0.8505(2) 0.11483(19) 0.0154(6) Uani 1 1 d . .
Al3 Al 0.5733(5) 0.7500 -0.0002(3) 0.0145(9) Uani 1 2 d S .
O1 O 0.2336(11) 0.7500 0.2412(7) 0.024(2) Uani 1 2 d SU .
O2 O 0.6302(11) 0.7500 0.2827(6) 0.019(2) Uani 1 2 d SU .
O3 O 0.4312(8) 0.8482(5) 0.1710(4) 0.0178(15) Uani 1 1 d U .
O4 O 0.8953(11) 0.7500 0.0985(7) 0.021(2) Uani 1 2 d SU .
O5 O 0.7040(8) 0.8444(5) 0.0038(4) 0.0197(15) Uani 1 1 d U .
O7 O 0.4179(7) 0.6469(5) 0.3355(4) 0.0174(10) Uani 1 1 d U .
O8 O 0.6587(8) 0.5595(5) 0.1331(5) 0.0243(16) Uani 1 1 d U .
O9 O 0.6159(8) 0.5536(5) 0.2847(5) 0.0241(15) Uani 1 1 d U .
O10 O 0.1801(9) 0.6034(6) 0.1385(5) 0.0269(16) Uani 1 1 d U .
O11 O 0.6491(11) 0.7500 0.1160(6) 0.018(2) Uani 1 2 d SU .
O12 O 0.5643(9) 0.3962(6) 0.1899(5) 0.0323(16) Uani 1 1 d U .
O13 O 0.1754(8) 0.5825(6) -0.0224(5) 0.0278(16) Uani 1 1 d U .
O14 O 0.3618(8) 0.5053(6) 0.2387(5) 0.0261(16) Uani 1 1 d U .
O15 O 0.4364(8) 0.6626(5) 0.0075(5) 0.0241(16) Uani 1 1 d U .
O16 O 0.3850(8) 0.5080(5) 0.0874(5) 0.0248(16) Uani 1 1 d U .
O17 O 0.9170(8) 0.9360(6) 0.1030(5) 0.0254(16) Uani 1 1 d U .
H17A H 0.9877 0.9089 0.0941 0.030 Uiso 1 1 d R .
H17B H 0.8880 0.9698 0.0660 0.030 Uiso 1 1 d R .
O18 O 0.1442(9) 0.5843(6) 0.2965(5) 0.0331(17) Uani 1 1 d U .
O19 O 0.8445(8) 0.8404(6) 0.2259(5) 0.0245(16) Uani 1 1 d U .
O20 O 1.0251(13) 0.7500 0.3475(7) 0.033(3) Uani 1 2 d SU .
O21 O 0.5374(12) 0.7500 -0.1122(7) 0.025(2) Uani 1 2 d SU .
H21A H 0.4923 0.6947 -0.1309 0.038 Uiso 0.50 1 d PR .
H21B H 0.4803 0.8006 -0.1308 0.038 Uiso 0.50 1 d PR .
O22 O 0.2372(11) 0.7500 0.0567(7) 0.023(2) Uani 1 2 d SU .
O23 O 0.6156(9) 0.5617(6) 0.4504(5) 0.0350(16) Uani 1 1 d U .
O6 O 0.8053(15) 0.6569(10) 0.3782(9) 0.0174(10) Uani 0.50 1 d PU 1
O24 O 0.602(2) 0.7500 0.4296(12) 0.0174(10) Uani 0.50 2 d SPU 1
O6' O 0.7779(15) 0.6377(10) 0.3217(9) 0.0174(10) Uani 0.50 1 d PU 2
O24' O 0.528(2) 0.7500 0.3848(12) 0.0174(10) Uani 0.50 2 d SPU 2
C1 C 0.804(3) 0.2500 0.2913(15) 0.054(3) Uani 1 2 d SU .
C2 C 0.726(3) 0.2500 0.3607(17) 0.064(3) Uani 1 2 d SU .
C3 C 0.682(2) 0.1678(16) 0.3868(14) 0.080(4) Uani 1 1 d U .
C4 C 0.861(4) 0.185(3) 0.266(2) 0.057(4) Uani 0.50 1 d PU .
C5 C 0.945(3) 0.194(2) 0.2039(19) 0.052(4) Uani 0.50 1 d PU .
C6 C 0.929(3) 0.2500 0.1476(15) 0.057(4) Uani 1 2 d SU .
C7 C 1.015(3) 0.2500 0.0890(14) 0.055(4) Uani 1 2 d SU .
C8 C 1.124(4) 0.125(2) 0.139(2) 0.049(5) Uani 0.50 1 d PU .
C9 C 1.041(4) 0.124(2) 0.199(2) 0.051(4) Uani 0.50 1 d PU .
C10 C 0.604(3) 0.1660(18) 0.4441(15) 0.089(4) Uani 1 1 d U .
N1 N 1.105(3) 0.1993(19) 0.0901(15) 0.049(4) Uani 0.50 1 d PU .
N2 N 0.557(6) 0.2500 0.471(3) 0.084(5) Uani 0.50 2 d SPU 1
N2' N 0.667(6) 0.2500 0.521(3) 0.079(4) Uani 0.50 2 d SPU 2
O1W O 0.9412(17) 0.6273(11) 0.5419(10) 0.094(3) Uani 1 1 d U .
O2W O 0.786(2) 0.7124(15) 0.6096(14) 0.061(3) Uani 0.50 1 d PU .
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'
W W -0.8490 6.8722 '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
O13 W1 O15 105.6(4) . .
O13 W1 O22 101.0(4) . .
O15 W1 O22 89.4(4) . .
O13 W1 O16 96.7(4) . .
O15 W1 O16 93.0(3) . .
O22 W1 O16 160.8(4) . .
O13 W1 O10 94.1(4) . .
O15 W1 O10 160.2(4) . .
O22 W1 O10 85.1(4) . .
O16 W1 O10 86.2(3) . .
O13 W1 O3 164.6(3) . 4_575
O15 W1 O3 87.4(3) . 4_575
O22 W1 O3 87.1(4) . 4_575
O16 W1 O3 74.0(3) . 4_575
O10 W1 O3 73.4(3) . 4_575
O18 W2 O10 100.3(4) . .
O18 W2 O1 100.2(4) . .
O10 W2 O1 92.1(4) . .
O18 W2 O14 98.7(4) . .
O10 W2 O14 88.0(4) . .
O1 W2 O14 160.7(4) . .
O18 W2 O7 100.5(4) . .
O10 W2 O7 159.0(3) . .
O1 W2 O7 87.3(4) . .
O14 W2 O7 85.8(3) . .
O18 W2 O3 172.6(4) . 4_575
O10 W2 O3 74.9(3) . 4_575
O1 W2 O3 85.8(4) . 4_575
O14 W2 O3 75.6(3) . 4_575
O7 W2 O3 84.1(3) . 4_575
O12 W3 O8 105.0(4) . .
O12 W3 O16 99.1(4) . .
O8 W3 O16 97.1(3) . .
O12 W3 O9 99.7(4) . .
O8 W3 O9 92.4(4) . .
O16 W3 O9 155.9(3) . .
O12 W3 O14 94.8(4) . .
O8 W3 O14 159.9(3) . .
O16 W3 O14 82.4(3) . .
O9 W3 O14 81.1(3) . .
O12 W3 O3 167.1(4) . 4_575
O8 W3 O3 87.0(3) . 4_575
O16 W3 O3 74.4(3) . 4_575
O9 W3 O3 84.1(3) . 4_575
O14 W3 O3 73.5(3) . 4_575
O23 W4 O24' 114.5(7) . .
O23 W4 O7 101.2(4) . .
O24' W4 O7 61.9(7) . .
O23 W4 O9 102.2(4) . .
O24' W4 O9 135.6(7) . .
O7 W4 O9 88.1(3) . .
O23 W4 O6 99.7(5) . .
O24' W4 O6 107.4(7) . .
O7 W4 O6 159.0(5) . .
O9 W4 O6 89.0(5) . .
O23 W4 O24 98.2(6) . .
O24' W4 O24 28.9(8) . .
O7 W4 O24 87.4(7) . .
O9 W4 O24 159.6(6) . .
O6 W4 O24 88.1(8) . .
O23 W4 O6' 115.8(5) . .
O24' W4 O6' 116.6(7) . .
O7 W4 O6' 136.1(5) . .
O9 W4 O6' 62.6(5) . .
O6 W4 O6' 29.3(6) . .
O24 W4 O6' 108.6(7) . .
O23 W4 O2 169.7(4) . .
O24' W4 O2 61.4(6) . .
O7 W4 O2 85.4(4) . .
O9 W4 O2 85.9(3) . .
O6 W4 O2 73.7(5) . .
O24 W4 O2 74.0(5) . .
O6' W4 O2 62.0(5) . .
O20 W5 O6 97.2(5) . 4_575
O20 W5 O6 97.2(5) . .
O6 W5 O6 90.3(9) 4_575 .
O20 W5 O19 102.3(4) . 4_575
O6 W5 O19 160.5(5) 4_575 4_575
O6 W5 O19 88.6(5) . 4_575
O20 W5 O19 102.3(4) . .
O6 W5 O19 88.6(5) 4_575 .
O6 W5 O19 160.5(5) . .
O19 W5 O19 86.1(5) 4_575 .
O20 W5 O2 169.8(5) . .
O6 W5 O2 75.8(5) 4_575 .
O6 W5 O2 75.8(5) . .
O19 W5 O2 85.1(3) 4_575 .
O19 W5 O2 85.1(3) . .
O2 Al1 O3 109.7(3) . 4_575
O2 Al1 O3 109.7(3) . .
O3 Al1 O3 109.0(5) 4_575 .
O2 Al1 O11 109.8(5) . .
O3 Al1 O11 109.3(3) 4_575 .
O3 Al1 O11 109.3(3) . .
O17 Al2 O8 92.9(4) . 4_575
O17 Al2 O19 93.3(4) . .
O8 Al2 O19 89.4(4) 4_575 .
O17 Al2 O4 93.6(4) . .
O8 Al2 O4 173.5(4) 4_575 .
O19 Al2 O4 89.8(4) . .
O17 Al2 O5 95.8(4) . .
O8 Al2 O5 91.5(4) 4_575 .
O19 Al2 O5 170.8(4) . .
O4 Al2 O5 88.2(4) . .
O17 Al2 O11 172.6(4) . .
O8 Al2 O11 92.9(4) 4_575 .
O19 Al2 O11 91.5(4) . .
O4 Al2 O11 80.7(4) . .
O5 Al2 O11 79.3(4) . .
O17 Al2 Al2 132.4(3) . 4_575
O8 Al2 Al2 134.6(3) 4_575 4_575
O19 Al2 Al2 85.5(3) . 4_575
O4 Al2 Al2 38.9(3) . 4_575
O5 Al2 Al2 87.3(2) . 4_575
O11 Al2 Al2 42.4(2) . 4_575
O21 Al3 O15 93.6(4) . .
O21 Al3 O15 93.6(4) . 4_575
O15 Al3 O15 85.4(5) . 4_575
O21 Al3 O5 92.4(4) . .
O15 Al3 O5 172.6(4) . .
O15 Al3 O5 90.0(3) 4_575 .
O21 Al3 O5 92.4(4) . 4_575
O15 Al3 O5 90.0(3) . 4_575
O15 Al3 O5 172.6(4) 4_575 4_575
O5 Al3 O5 94.1(5) . 4_575
O21 Al3 O11 168.9(5) . .
O15 Al3 O11 94.6(4) . .
O15 Al3 O11 94.6(4) 4_575 .
O5 Al3 O11 80.1(3) . .
O5 Al3 O11 80.1(3) 4_575 .
W2 O1 W2 158.5(7) . 4_575
Al1 O2 W5 123.3(5) . .
Al1 O2 W4 122.2(3) . 4_575
W5 O2 W4 93.6(3) . 4_575
Al1 O2 W4 122.2(3) . .
W5 O2 W4 93.6(3) . .
W4 O2 W4 94.0(4) 4_575 .
Al1 O3 W1 120.8(4) . 4_575
Al1 O3 W3 120.0(4) . 4_575
W1 O3 W3 94.9(3) 4_575 4_575
Al1 O3 W2 122.6(4) . 4_575
W1 O3 W2 95.9(3) 4_575 4_575
W3 O3 W2 96.3(3) 4_575 4_575
Al2 O4 Al2 102.3(5) 4_575 .
Al3 O5 Al2 103.3(4) . .
W4 O7 W2 143.5(4) . .
W3 O8 Al2 154.8(5) . 4_575
W4 O9 W3 146.9(4) . .
W2 O10 W1 115.8(4) . .
Al1 O11 Al3 119.7(6) . .
Al1 O11 Al2 120.9(4) . .
Al3 O11 Al2 97.2(4) . .
Al1 O11 Al2 120.9(4) . 4_575
Al3 O11 Al2 97.2(4) . 4_575
Al2 O11 Al2 95.2(5) . 4_575
W2 O14 W3 114.3(4) . .
W1 O15 Al3 148.9(5) . .
W3 O16 W1 115.9(4) . .
Al2 O17 H17A 109.5 . .
Al2 O17 H17B 109.6 . .
H17A O17 H17B 109.8 . .
Al2 O19 W5 139.7(5) . .
Al3 O21 H21A 109.4 . .
Al3 O21 H21B 109.4 . .
H21A O21 H21B 109.5 . .
W1 O22 W1 143.6(6) . 4_575
W5 O6 W4 116.9(8) . .
W4 O24 W4 118.0(10) . 4_575
W4 O24' W4 123.9(11) . 4_575
C4 C1 C4 102(4) . 4_565
C4 C1 C2 127.1(19) . .
C4 C1 C2 127.1(19) 4_565 .
C3 C2 C3 122(3) . 4_565
C3 C2 C1 118.8(13) . .
C3 C2 C1 118.8(13) 4_565 .
C10 C3 C2 120(2) . .
C1 C4 C5 122(3) . .
C1 C4 C4 38.8(18) . 4_565
C5 C4 C4 84(2) . 4_565
C6 C5 C9 115(3) . .
C6 C5 C4 128(3) . .
C9 C5 C4 117(3) . .
C6 C5 C5 49.2(17) . 4_565
C9 C5 C5 137(2) . 4_565
C4 C5 C5 96(2) . 4_565
C5 C6 C5 82(3) 4_565 .
C5 C6 C7 122(2) 4_565 .
C5 C6 C7 122(2) . .
N1 C7 N1 80(3) . 4_565
N1 C7 C6 123(2) . .
N1 C7 C6 123(2) 4_565 .
N1 C8 C9 114(3) . .
C5 C9 C8 122(3) . .
C3 C10 N2 118(3) . .
C7 N1 C8 122(3) . .
C7 N1 N1 50.2(16) . 4_565
C8 N1 N1 143.0(18) . 4_565
C10 N2 C10 121(4) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O13 1.736(8) .
W1 O15 1.814(8) .
W1 O22 1.935(4) .
W1 O16 1.986(8) .
W1 O10 2.049(8) .
W1 O3 2.253(7) 4_575
W2 O18 1.739(9) .
W2 O10 1.926(9) .
W2 O1 1.939(2) .
W2 O14 1.951(8) .
W2 O7 1.969(8) .
W2 O3 2.282(7) 4_575
W3 O12 1.750(9) .
W3 O8 1.809(8) .
W3 O16 1.944(8) .
W3 O9 1.951(8) .
W3 O14 2.082(8) .
W3 O3 2.269(8) 4_575
W4 O23 1.730(9) .
W4 O24' 1.915(10) .
W4 O7 1.928(7) .
W4 O9 1.931(8) .
W4 O6 1.954(15) .
W4 O24 1.971(11) .
W4 O6' 2.010(15) .
W4 O2 2.311(7) .
W5 O20 1.687(13) .
W5 O6 1.938(15) 4_575
W5 O6 1.938(15) .
W5 O19 1.954(8) 4_575
W5 O19 1.954(8) .
W5 O2 2.237(11) .
Al1 O2 1.763(11) .
Al1 O3 1.780(8) 4_575
Al1 O3 1.780(8) .
Al1 O11 1.790(11) .
Al2 O17 1.870(8) .
Al2 O8 1.891(9) 4_575
Al2 O19 1.904(8) .
Al2 O4 1.905(8) .
Al2 O5 1.936(8) .
Al2 O11 2.008(8) .
Al2 Al2 2.967(7) 4_575
Al3 O21 1.895(12) .
Al3 O15 1.904(9) .
Al3 O15 1.904(9) 4_575
Al3 O5 1.903(8) .
Al3 O5 1.903(8) 4_575
Al3 O11 2.008(11) .
O1 W2 1.939(2) 4_575
O2 W4 2.311(7) 4_575
O3 W1 2.253(7) 4_575
O3 W3 2.269(8) 4_575
O3 W2 2.282(7) 4_575
O4 Al2 1.905(8) 4_575
O8 Al2 1.891(9) 4_575
O11 Al2 2.008(8) 4_575
O17 H17A 0.8500 .
O17 H17B 0.8200 .
O21 H21A 0.9600 .
O21 H21B 0.9600 .
O22 W1 1.935(4) 4_575
O24 W4 1.971(11) 4_575
O24' W4 1.915(10) 4_575
C1 C4 1.24(4) .
C1 C4 1.24(4) 4_565
C1 C2 1.54(3) .
C2 C3 1.39(2) .
C2 C3 1.39(2) 4_565
C3 C10 1.36(3) .
C4 C5 1.48(4) .
C4 C4 1.93(8) 4_565
C5 C6 1.26(4) .
C5 C9 1.42(5) .
C5 C5 1.65(7) 4_565
C6 C5 1.26(4) 4_565
C6 C7 1.44(3) .
C7 N1 1.17(3) .
C7 N1 1.17(3) 4_565
C8 N1 1.38(4) .
C8 C9 1.42(4) .
C10 N2 1.43(3) .
N1 N1 1.50(6) 4_565
N2 C10 1.43(3) 4_565
N2' C10 1.84(5) 4_565
O2W O2W 1.11(5) 4_575
