#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:28:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179482 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/79/4337991.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_4337991
loop_
_publ_author_name
'Chyba, Jan'
'Moravec, Zdenek'
'Necas, Marek'
'Mathur, Sanjay'
'Pinkas, Jiri'
_publ_section_title
;
 Construction of Larger Molecular Aluminophosphate Cages from the Cyclic
 Four-Ring Building Unit.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3753
_journal_paper_doi               10.1021/ic500083a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C40.75 H94.75 Al3 F12 O28 P6 Si10'
_chemical_formula_weight         1808.58
_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                92.7310(10)
_cell_angle_beta                 107.4470(10)
_cell_angle_gamma                114.682(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6903(2)
_cell_length_b                   16.3775(2)
_cell_length_c                   23.1011(4)
_cell_measurement_reflns_used    24081
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1231
_cell_measurement_theta_min      3.0218
_cell_volume                     4721.05(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction Ltd, 2009)'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1881
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         16544
_refine_ls_number_restraints     916
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1547P)²+1.8191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                11214
_reflns_number_total             16544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            comp-7_chyba26.cif
_cod_data_source_block           chyba26
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337991--4337995.cif.
;
_cod_original_cell_volume        4721.04(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337991
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.74762(10) 0.42559(8) 0.35859(6) 0.0323(3) Uani 1 1 d . B .
P2 P 0.30661(9) 0.35376(8) 0.15627(6) 0.0282(3) Uani 1 1 d . A .
P3 P 0.53867(9) 0.25053(7) 0.18613(5) 0.0232(3) Uani 1 1 d . A .
P4 P 0.43014(9) 0.24110(7) 0.31073(6) 0.0231(3) Uani 1 1 d . A .
P5 P 0.46532(12) -0.00432(8) 0.25169(6) 0.0357(3) Uani 1 1 d . A .
Si2 Si 0.91208(11) 0.53437(10) 0.30720(8) 0.0476(4) Uani 1 1 d . B .
Si4 Si 0.30827(13) 0.37182(10) 0.02807(7) 0.0423(4) Uani 1 1 d . A .
Si5 Si 0.63540(11) 0.22055(9) 0.09633(7) 0.0339(3) Uani 1 1 d . A .
Si6 Si 0.39773(11) 0.25653(9) 0.43213(7) 0.0333(3) Uani 1 1 d D A .
Si7 Si 0.53967(15) -0.11392(11) 0.18870(8) 0.0498(4) Uani 1 1 d . A .
Si9 Si 0.13990(13) -0.06956(12) -0.00209(9) 0.0571(5) Uani 1 1 d . A .
Al1 Al 0.62848(11) 0.20295(9) 0.31467(7) 0.0303(3) Uani 1 1 d . A .
Al2 Al 0.53645(10) 0.42064(8) 0.26621(6) 0.0232(3) Uani 1 1 d . A .
Al3A Al 0.31152(11) 0.17176(9) 0.16855(7) 0.0228(4) Uani 0.862(3) 1 d PDU A 1
P6A P 0.13101(12) -0.03396(10) 0.12274(8) 0.0359(4) Uani 0.862(3) 1 d PDU A 1
O25A O 0.2003(3) 0.0682(2) 0.13171(18) 0.0309(9) Uani 0.862(3) 1 d PDU A 1
O28A O 0.1900(3) -0.0797(3) 0.1590(2) 0.0574(13) Uani 0.862(3) 1 d PDU A 1
Al3B Al 0.3545(8) 0.0985(6) 0.1945(5) 0.030(3) Uani 0.138(3) 1 d PDU A 2
P6B P 0.1168(8) 0.0190(7) 0.1043(5) 0.044(3) Uani 0.138(3) 1 d PDU A 2
O25B O 0.2277(13) 0.0323(15) 0.1407(11) 0.039(4) Uani 0.138(3) 1 d PDU A 2
O28B O 0.1093(19) 0.1024(14) 0.0880(13) 0.048(6) Uani 0.138(3) 1 d PDU A 2
C4A C 0.7764(10) 0.1944(8) 0.5010(8) 0.0509(18) Uani 0.612(19) 1 d PDU A 1
F1A F 0.8641(8) 0.1887(10) 0.5342(4) 0.070(2) Uani 0.612(19) 1 d PDU A 1
F2A F 0.7883(9) 0.2759(5) 0.5256(5) 0.059(2) Uani 0.612(19) 1 d PDU A 1
F3A F 0.6944(9) 0.1312(10) 0.5119(9) 0.058(3) Uani 0.612(19) 1 d PDU A 1
C4B C 0.7722(15) 0.1833(13) 0.5012(12) 0.055(2) Uani 0.388(19) 1 d PDU A 2
F1B F 0.8284(12) 0.1396(14) 0.5248(7) 0.065(3) Uani 0.388(19) 1 d PDU A 2
F2B F 0.8206(14) 0.2668(11) 0.5363(9) 0.074(3) Uani 0.388(19) 1 d PDU A 2
F3B F 0.6756(12) 0.1393(15) 0.5048(15) 0.049(3) Uani 0.388(19) 1 d PDU A 2
C5A C 0.9191(8) 0.1939(7) 0.3292(5) 0.0607(16) Uani 0.760(17) 1 d PDU A 1
F4A F 1.0025(6) 0.1970(8) 0.3752(3) 0.079(2) Uani 0.760(17) 1 d PDU A 1
F5A F 0.8842(9) 0.1222(6) 0.2856(5) 0.081(2) Uani 0.760(17) 1 d PDU A 1
F6A F 0.9571(7) 0.2684(5) 0.3054(5) 0.0738(19) Uani 0.760(17) 1 d PDU A 1
C5B C 0.918(2) 0.1901(16) 0.3279(13) 0.064(3) Uani 0.240(17) 1 d PDU A 2
F4B F 0.967(2) 0.146(2) 0.3612(11) 0.071(3) Uani 0.240(17) 1 d PDU A 2
F5B F 0.884(3) 0.1449(18) 0.2704(11) 0.066(4) Uani 0.240(17) 1 d PDU A 2
F6B F 0.989(2) 0.2757(14) 0.3314(14) 0.072(4) Uani 0.240(17) 1 d PDU A 2
C10A C 0.6520(12) 0.6392(9) 0.1746(8) 0.056(2) Uani 0.506(13) 1 d PDU A 1
F7A F 0.7000(11) 0.7298(5) 0.1909(6) 0.076(3) Uani 0.506(13) 1 d PDU A 1
F8A F 0.7226(10) 0.6157(8) 0.1625(8) 0.066(2) Uani 0.506(13) 1 d PDU A 1
F9A F 0.5749(9) 0.6163(9) 0.1205(6) 0.083(3) Uani 0.506(13) 1 d PDU A 1
C10B C 0.6429(12) 0.6335(10) 0.1688(8) 0.055(2) Uani 0.494(13) 1 d PDU A 2
F7B F 0.6360(11) 0.7102(7) 0.1629(5) 0.070(2) Uani 0.494(13) 1 d PDU A 2
F8B F 0.7400(9) 0.6447(9) 0.1750(8) 0.069(3) Uani 0.494(13) 1 d PDU A 2
F9B F 0.5815(9) 0.5771(7) 0.1130(5) 0.071(3) Uani 0.494(13) 1 d PDU A 2
C9A C 0.5391(8) 0.6588(6) 0.3529(4) 0.0563(16) Uani 0.751(10) 1 d PDU A 1
F10A F 0.6322(5) 0.7322(4) 0.3846(3) 0.0697(17) Uani 0.751(10) 1 d PDU A 1
F11A F 0.4750(7) 0.6916(6) 0.3216(4) 0.0743(19) Uani 0.751(10) 1 d PDU A 1
F12A F 0.5014(7) 0.6165(4) 0.3938(3) 0.0724(17) Uani 0.751(10) 1 d PDU A 1
C9B C 0.5289(17) 0.6523(17) 0.3544(11) 0.062(3) Uani 0.249(10) 1 d PDU A 2
F10B F 0.6112(16) 0.6888(15) 0.4075(8) 0.079(3) Uani 0.249(10) 1 d PDU A 2
F11B F 0.507(2) 0.7190(13) 0.3346(11) 0.066(3) Uani 0.249(10) 1 d PDU A 2
F12B F 0.4421(17) 0.5984(11) 0.3661(9) 0.067(3) Uani 0.249(10) 1 d PDU A 2
O1 O 0.6756(2) 0.46038(19) 0.31995(14) 0.0298(7) Uani 1 1 d . . .
O2 O 0.7154(3) 0.3273(2) 0.34194(17) 0.0399(9) Uani 1 1 d . . .
O3 O 0.4011(2) 0.4038(2) 0.21357(15) 0.0294(7) Uani 1 1 d . . .
O4 O 0.2760(2) 0.2540(2) 0.13774(15) 0.0319(7) Uani 1 1 d . . .
O5 O 0.4218(2) 0.1790(2) 0.14986(15) 0.0318(7) Uani 1 1 d . . .
O6 O 0.5938(3) 0.2099(2) 0.23236(15) 0.0340(8) Uani 1 1 d . . .
O7 O 0.3409(2) 0.1899(2) 0.24774(15) 0.0326(8) Uani 1 1 d . . .
O8 O 0.5119(2) 0.2062(2) 0.32594(15) 0.0298(7) Uani 1 1 d . . .
O9 O 0.4787(2) 0.34371(19) 0.31392(15) 0.0282(7) Uani 1 1 d . . .
O10 O 0.5388(2) 0.33534(18) 0.21325(14) 0.0245(7) Uani 1 1 d . . .
O11 O 0.7556(3) 0.1953(2) 0.30904(17) 0.0382(8) Uani 1 1 d . . .
O12 O 0.6758(3) 0.1919(2) 0.40116(15) 0.0347(8) Uani 1 1 d . . .
O13 O 0.5333(2) 0.5192(2) 0.31651(14) 0.0297(7) Uani 1 1 d . . .
O14 O 0.5964(2) 0.51023(19) 0.21794(14) 0.0261(7) Uani 1 1 d . . .
O15 O 0.7549(3) 0.4421(3) 0.42786(18) 0.0515(10) Uani 1 1 d . . .
O16 O 0.8623(3) 0.4827(3) 0.36046(19) 0.0534(10) Uani 1 1 d . . .
O17 O 0.2085(3) 0.3596(3) 0.16346(18) 0.0487(10) Uani 1 1 d . . .
O18 O 0.3260(3) 0.4013(2) 0.10169(17) 0.0470(10) Uani 1 1 d . . .
O19 O 0.5954(2) 0.27514(19) 0.13757(14) 0.0277(7) Uani 1 1 d . . .
O20 O 0.3705(2) 0.2184(2) 0.35774(14) 0.0286(7) Uani 1 1 d . . .
O21 O 0.5620(3) 0.0740(2) 0.29602(16) 0.0361(8) Uani 1 1 d . . .
O22 O 0.4883(3) -0.0423(2) 0.19779(16) 0.0440(9) Uani 1 1 d . . .
O23 O 0.4267(3) -0.0863(2) 0.28431(17) 0.0440(9) Uani 1 1 d . . .
O24 O 0.3756(3) 0.0207(2) 0.22324(18) 0.0440(9) Uani 1 1 d . . .
O26 O 0.0833(3) -0.0716(2) 0.05164(18) 0.0509(10) Uani 1 1 d . . .
O27 O 0.0321(3) -0.0471(2) 0.13936(19) 0.0504(10) Uani 1 1 d . . .
C1 C 0.7588(4) 0.1885(3) 0.4323(3) 0.0387(12) Uani 1 1 d . A .
C2 C 0.8378(4) 0.1873(4) 0.4110(3) 0.0473(14) Uani 1 1 d . . .
H2 H 0.8980 0.1836 0.4385 0.057 Uiso 1 1 calc R A .
C3 C 0.8290(4) 0.1915(3) 0.3507(3) 0.0365(12) Uani 1 1 d . A .
C6 C 0.5540(4) 0.5984(3) 0.3081(2) 0.0344(11) Uani 1 1 d . A .
C7 C 0.5890(5) 0.6382(3) 0.2627(3) 0.0487(15) Uani 1 1 d . . .
H7 H 0.5996 0.6990 0.2599 0.058 Uiso 1 1 calc R A .
C8 C 0.6087(4) 0.5895(3) 0.2212(2) 0.0347(11) Uani 1 1 d . A .
Si1A Si 0.8197(13) 0.5569(11) 0.4725(8) 0.059(3) Uani 0.209(10) 1 d PDU B 1
C11A C 0.848(4) 0.6655(19) 0.4468(16) 0.087(8) Uani 0.209(10) 1 d PDU B 1
H11A H 0.9156 0.6875 0.4388 0.131 Uiso 0.209(10) 1 calc PR B 1
H11B H 0.8546 0.7107 0.4791 0.131 Uiso 0.209(10) 1 calc PR B 1
H11C H 0.7900 0.6566 0.4088 0.131 Uiso 0.209(10) 1 calc PR B 1
C12A C 0.941(3) 0.559(6) 0.529(3) 0.094(8) Uani 0.209(10) 1 d PDU B 1
H12A H 0.9212 0.5036 0.5461 0.140 Uiso 0.209(10) 1 calc PR B 1
H12B H 0.9753 0.6132 0.5623 0.140 Uiso 0.209(10) 1 calc PR B 1
H12C H 0.9912 0.5624 0.5079 0.140 Uiso 0.209(10) 1 calc PR B 1
C13A C 0.721(2) 0.533(3) 0.5132(17) 0.087(6) Uani 0.209(10) 1 d PDU B 1
H13A H 0.6707 0.4670 0.5017 0.130 Uiso 0.209(10) 1 calc PR B 1
H13B H 0.6817 0.5684 0.5012 0.130 Uiso 0.209(10) 1 calc PR B 1
H13C H 0.7593 0.5494 0.5581 0.130 Uiso 0.209(10) 1 calc PR B 1
Si1B Si 0.8037(3) 0.5302(3) 0.48614(16) 0.0413(8) Uani 0.791(10) 1 d PDU B 2
C11B C 0.7690(9) 0.6188(6) 0.4544(4) 0.073(3) Uani 0.791(10) 1 d PDU B 2
H11D H 0.8022 0.6394 0.4234 0.110 Uiso 0.791(10) 1 calc PR B 2
H11E H 0.7953 0.6709 0.4880 0.110 Uiso 0.791(10) 1 calc PR B 2
H11F H 0.6911 0.5932 0.4351 0.110 Uiso 0.791(10) 1 calc PR B 2
C12B C 0.9496(8) 0.5752(14) 0.5213(8) 0.081(3) Uani 0.791(10) 1 d PDU B 2
H12D H 0.9673 0.5243 0.5285 0.122 Uiso 0.791(10) 1 calc PR B 2
H12E H 0.9757 0.6171 0.5608 0.122 Uiso 0.791(10) 1 calc PR B 2
H12F H 0.9835 0.6084 0.4933 0.122 Uiso 0.791(10) 1 calc PR B 2
C13B C 0.7385(6) 0.4860(6) 0.5427(4) 0.0505(19) Uani 0.791(10) 1 d PDU B 2
H13D H 0.6626 0.4713 0.5253 0.076 Uiso 0.791(10) 1 calc PR B 2
H13E H 0.7732 0.5326 0.5808 0.076 Uiso 0.791(10) 1 calc PR B 2
H13F H 0.7450 0.4305 0.5521 0.076 Uiso 0.791(10) 1 calc PR B 2
C14 C 0.9156(5) 0.6477(4) 0.3171(3) 0.0624(18) Uani 1 1 d . . .
H14A H 0.8436 0.6402 0.3118 0.094 Uiso 1 1 calc R B .
H14B H 0.9402 0.6804 0.2861 0.094 Uiso 1 1 calc R . .
H14C H 0.9647 0.6829 0.3587 0.094 Uiso 1 1 calc R . .
C15 C 0.8292(5) 0.4632(5) 0.2302(3) 0.0666(19) Uani 1 1 d . . .
H15A H 0.8301 0.4037 0.2290 0.100 Uiso 1 1 calc R B .
H15B H 0.8574 0.4937 0.1995 0.100 Uiso 1 1 calc R . .
H15C H 0.7555 0.4541 0.2208 0.100 Uiso 1 1 calc R . .
C16 C 1.0482(5) 0.5441(5) 0.3311(3) 0.0666(19) Uani 1 1 d . . .
H16A H 1.0905 0.5829 0.3725 0.100 Uiso 1 1 calc R B .
H16B H 1.0821 0.5716 0.3016 0.100 Uiso 1 1 calc R . .
H16C H 1.0443 0.4830 0.3319 0.100 Uiso 1 1 calc R . .
C17A C 0.0366(5) 0.3722(5) 0.1837(3) 0.0675(19) Uani 1 1 d . A 1
H17A H 0.0389 0.4103 0.1522 0.101 Uiso 1 1 calc R A 1
H17B H 0.0146 0.3939 0.2148 0.101 Uiso 1 1 calc R A 1
H17C H -0.0148 0.3083 0.1641 0.101 Uiso 1 1 calc R A 1
Si3A Si 0.1733(12) 0.3802(9) 0.2220(7) 0.048(3) Uani 0.267(9) 1 d PDU A 1
C18A C 0.2675(16) 0.4914(17) 0.2761(14) 0.084(7) Uani 0.267(9) 1 d PDU A 1
H18A H 0.3330 0.4886 0.3005 0.125 Uiso 0.267(9) 1 calc PR A 1
H18B H 0.2340 0.5041 0.3039 0.125 Uiso 0.267(9) 1 calc PR A 1
H18C H 0.2853 0.5404 0.2525 0.125 Uiso 0.267(9) 1 calc PR A 1
C19A C 0.161(2) 0.2848(18) 0.2609(13) 0.076(6) Uani 0.267(9) 1 d PDU A 1
H19A H 0.1918 0.2499 0.2453 0.114 Uiso 0.267(9) 1 calc PR A 1
H19B H 0.0851 0.2448 0.2531 0.114 Uiso 0.267(9) 1 calc PR A 1
H19C H 0.1990 0.3080 0.3056 0.114 Uiso 0.267(9) 1 calc PR A 1
C17B C 0.0366(5) 0.3722(5) 0.1837(3) 0.0675(19) Uani 0.00 1 d PU A 2
H17D H 0.0091 0.3595 0.2177 0.101 Uiso 0.00 1 calc PR A 2
H17E H 0.0025 0.3161 0.1521 0.101 Uiso 0.00 1 calc PR A 2
H17F H 0.0207 0.4196 0.1653 0.101 Uiso 0.00 1 calc PR A 2
Si3B Si 0.1808(4) 0.4122(3) 0.2133(3) 0.0482(11) Uani 0.733(9) 1 d PDU A 2
C18B C 0.2547(8) 0.5349(6) 0.2110(7) 0.109(5) Uani 0.733(9) 1 d PDU A 2
H18D H 0.3317 0.5535 0.2263 0.163 Uiso 0.733(9) 1 calc PR A 2
H18E H 0.2389 0.5722 0.2372 0.163 Uiso 0.733(9) 1 calc PR A 2
H18F H 0.2323 0.5436 0.1683 0.163 Uiso 0.733(9) 1 calc PR A 2
C19B C 0.2310(9) 0.3916(10) 0.2901(5) 0.098(4) Uani 0.733(9) 1 d PDU A 2
H19D H 0.1870 0.3279 0.2916 0.146 Uiso 0.733(9) 1 calc PR A 2
H19E H 0.2277 0.4331 0.3206 0.146 Uiso 0.733(9) 1 calc PR A 2
H19F H 0.3053 0.4026 0.2997 0.146 Uiso 0.733(9) 1 calc PR A 2
C20 C 0.1716(6) 0.2812(5) -0.0123(4) 0.080(2) Uani 1 1 d . . .
H20A H 0.1602 0.2274 0.0069 0.120 Uiso 1 1 calc R A .
H20B H 0.1611 0.2644 -0.0560 0.120 Uiso 1 1 calc R . .
H20C H 0.1203 0.3035 -0.0095 0.120 Uiso 1 1 calc R . .
C21 C 0.4071(6) 0.3313(5) 0.0266(4) 0.072(2) Uani 1 1 d . . .
H21A H 0.4793 0.3799 0.0499 0.108 Uiso 1 1 calc R A .
H21B H 0.4006 0.3153 -0.0163 0.108 Uiso 1 1 calc R . .
H21C H 0.3940 0.2771 0.0455 0.108 Uiso 1 1 calc R . .
C22 C 0.3330(6) 0.4787(4) -0.0015(3) 0.0660(19) Uani 1 1 d . . .
H22A H 0.2836 0.5012 0.0043 0.099 Uiso 1 1 calc R A .
H22B H 0.3219 0.4668 -0.0457 0.099 Uiso 1 1 calc R . .
H22C H 0.4069 0.5250 0.0212 0.099 Uiso 1 1 calc R . .
C23 C 0.6841(7) 0.2978(5) 0.0461(4) 0.085(3) Uani 1 1 d . . .
H23A H 0.6231 0.2971 0.0133 0.127 Uiso 1 1 calc R A .
H23B H 0.7249 0.2775 0.0276 0.127 Uiso 1 1 calc R . .
H23C H 0.7304 0.3602 0.0706 0.127 Uiso 1 1 calc R . .
C24 C 0.5208(5) 0.1101(4) 0.0537(3) 0.0583(17) Uani 1 1 d . . .
H24A H 0.4952 0.0739 0.0831 0.087 Uiso 1 1 calc R A .
H24B H 0.5428 0.0767 0.0289 0.087 Uiso 1 1 calc R . .
H24C H 0.4632 0.1209 0.0263 0.087 Uiso 1 1 calc R . .
C25 C 0.7436(5) 0.2002(5) 0.1502(3) 0.0622(18) Uani 1 1 d . . .
H25A H 0.8041 0.2591 0.1737 0.093 Uiso 1 1 calc R A .
H25B H 0.7674 0.1673 0.1263 0.093 Uiso 1 1 calc R . .
H25C H 0.7162 0.1634 0.1789 0.093 Uiso 1 1 calc R . .
C26 C 0.2783(5) 0.1776(5) 0.4481(3) 0.0669(19) Uani 1 1 d D . .
H26A H 0.2173 0.1885 0.4263 0.100 Uiso 1 1 calc R A .
H26B H 0.2926 0.1885 0.4927 0.100 Uiso 1 1 calc R . .
H26C H 0.2617 0.1141 0.4336 0.100 Uiso 1 1 calc R . .
C27 C 0.4156(5) 0.3750(4) 0.4412(3) 0.0530(16) Uani 1 1 d D . .
H27A H 0.4759 0.4136 0.4291 0.079 Uiso 1 1 calc R A .
H27B H 0.4302 0.3983 0.4845 0.079 Uiso 1 1 calc R . .
H27C H 0.3503 0.3763 0.4148 0.079 Uiso 1 1 calc R . .
C28 C 0.5193(5) 0.2484(4) 0.4785(3) 0.0515(15) Uani 1 1 d D . .
H28A H 0.5067 0.1845 0.4714 0.077 Uiso 1 1 calc R A .
H28B H 0.5362 0.2697 0.5225 0.077 Uiso 1 1 calc R . .
H28C H 0.5794 0.2867 0.4661 0.077 Uiso 1 1 calc R . .
C29 C 0.4273(7) -0.2309(5) 0.1682(4) 0.090(3) Uani 1 1 d . . .
H29A H 0.3927 -0.2392 0.1992 0.135 Uiso 1 1 calc R A .
H29B H 0.4547 -0.2761 0.1672 0.135 Uiso 1 1 calc R . .
H29C H 0.3752 -0.2395 0.1274 0.135 Uiso 1 1 calc R . .
C30 C 0.5862(8) -0.0874(6) 0.1241(4) 0.094(3) Uani 1 1 d . . .
H30A H 0.5322 -0.0800 0.0908 0.140 Uiso 1 1 calc R A .
H30B H 0.5983 -0.1375 0.1088 0.140 Uiso 1 1 calc R . .
H30C H 0.6534 -0.0304 0.1379 0.140 Uiso 1 1 calc R . .
C31 C 0.6482(5) -0.0960(4) 0.2624(3) 0.0574(16) Uani 1 1 d . . .
H31A H 0.6999 -0.0309 0.2754 0.086 Uiso 1 1 calc R A .
H31B H 0.6845 -0.1322 0.2562 0.086 Uiso 1 1 calc R . .
H31C H 0.6174 -0.1154 0.2946 0.086 Uiso 1 1 calc R . .
Si8A Si 0.4347(15) -0.0903(8) 0.3603(7) 0.043(2) Uani 0.50(3) 1 d PDU A 1
C32A C 0.404(2) -0.0001(14) 0.3878(11) 0.056(5) Uani 0.50(3) 1 d PDU A 1
H32A H 0.4525 0.0592 0.3818 0.084 Uiso 0.50(3) 1 calc PR A 1
H32B H 0.4146 0.0028 0.4319 0.084 Uiso 0.50(3) 1 calc PR A 1
H32C H 0.3301 -0.0145 0.3643 0.084 Uiso 0.50(3) 1 calc PR A 1
C33A C 0.5649(19) -0.0756(14) 0.4096(10) 0.048(4) Uani 0.50(3) 1 d PDU A 1
H33A H 0.5740 -0.1295 0.3985 0.071 Uiso 0.50(3) 1 calc PR A 1
H33B H 0.5699 -0.0686 0.4530 0.071 Uiso 0.50(3) 1 calc PR A 1
H33C H 0.6211 -0.0207 0.4041 0.071 Uiso 0.50(3) 1 calc PR A 1
C34A C 0.327(2) -0.2067(12) 0.3499(18) 0.055(5) Uani 0.50(3) 1 d PDU A 1
H34A H 0.2584 -0.2104 0.3242 0.082 Uiso 0.50(3) 1 calc PR A 1
H34B H 0.3242 -0.2200 0.3904 0.082 Uiso 0.50(3) 1 calc PR A 1
H34C H 0.3415 -0.2515 0.3295 0.082 Uiso 0.50(3) 1 calc PR A 1
Si8B Si 0.3966(13) -0.0995(8) 0.3487(7) 0.040(2) Uani 0.50(3) 1 d PDU A 2
C32B C 0.352(3) -0.0135(16) 0.3644(14) 0.071(6) Uani 0.50(3) 1 d PDU A 2
H32D H 0.4121 0.0480 0.3754 0.107 Uiso 0.50(3) 1 calc PR A 2
H32E H 0.3249 -0.0254 0.3987 0.107 Uiso 0.50(3) 1 calc PR A 2
H32F H 0.2945 -0.0177 0.3273 0.107 Uiso 0.50(3) 1 calc PR A 2
C33B C 0.523(2) -0.0759(16) 0.4068(11) 0.062(5) Uani 0.50(3) 1 d PDU A 2
H33D H 0.5373 -0.1290 0.4028 0.093 Uiso 0.50(3) 1 calc PR A 2
H33E H 0.5205 -0.0639 0.4481 0.093 Uiso 0.50(3) 1 calc PR A 2
H33F H 0.5805 -0.0221 0.4012 0.093 Uiso 0.50(3) 1 calc PR A 2
C34B C 0.2936(19) -0.2189(12) 0.3347(18) 0.059(6) Uani 0.50(3) 1 d PDU A 2
H34D H 0.2268 -0.2271 0.3034 0.088 Uiso 0.50(3) 1 calc PR A 2
H34E H 0.2814 -0.2327 0.3733 0.088 Uiso 0.50(3) 1 calc PR A 2
H34F H 0.3178 -0.2606 0.3199 0.088 Uiso 0.50(3) 1 calc PR A 2
C35 C 0.2443(6) -0.1054(6) 0.0285(4) 0.090(3) Uani 1 1 d . . .
H35A H 0.2980 -0.0627 0.0669 0.135 Uiso 1 1 calc R A .
H35B H 0.2785 -0.1055 -0.0020 0.135 Uiso 1 1 calc R . .
H35C H 0.2124 -0.1673 0.0369 0.135 Uiso 1 1 calc R . .
C36 C 0.0271(6) -0.1467(6) -0.0740(4) 0.095(3) Uani 1 1 d . . .
H36A H 0.0031 -0.2106 -0.0690 0.143 Uiso 1 1 calc R A .
H36B H 0.0515 -0.1388 -0.1094 0.143 Uiso 1 1 calc R . .
H36C H -0.0324 -0.1311 -0.0813 0.143 Uiso 1 1 calc R . .
C37 C 0.1999(6) 0.0470(5) -0.0145(3) 0.077(2) Uani 1 1 d . . .
H37A H 0.1448 0.0680 -0.0277 0.116 Uiso 1 1 calc R A .
H37B H 0.2312 0.0485 -0.0467 0.116 Uiso 1 1 calc R . .
H37C H 0.2560 0.0873 0.0241 0.116 Uiso 1 1 calc R . .
Si10 Si 0.0016(3) -0.0565(2) 0.2040(2) 0.0554(9) Uani 0.740(8) 1 d PDU A 1
C38A C 0.1010(9) 0.0469(8) 0.2633(5) 0.107(4) Uani 0.740(8) 1 d PDU A 1
H38A H 0.1731 0.0536 0.2698 0.161 Uiso 0.740(8) 1 calc PR A 1
H38B H 0.0873 0.0412 0.3023 0.161 Uiso 0.740(8) 1 calc PR A 1
H38C H 0.0957 0.1009 0.2495 0.161 Uiso 0.740(8) 1 calc PR A 1
C39A C 0.0009(10) -0.1637(8) 0.2258(7) 0.113(4) Uani 0.740(8) 1 d PDU A 1
H39A H -0.0646 -0.2163 0.1983 0.169 Uiso 0.740(8) 1 calc PR A 1
H39B H 0.0037 -0.1636 0.2687 0.169 Uiso 0.740(8) 1 calc PR A 1
H39C H 0.0634 -0.1682 0.2218 0.169 Uiso 0.740(8) 1 calc PR A 1
C40A C -0.1332(7) -0.0630(8) 0.1833(5) 0.078(3) Uani 0.740(8) 1 d PDU A 1
H40A H -0.1343 -0.0114 0.1638 0.117 Uiso 0.740(8) 1 calc PR A 1
H40B H -0.1509 -0.0602 0.2208 0.117 Uiso 0.740(8) 1 calc PR A 1
H40C H -0.1859 -0.1208 0.1543 0.117 Uiso 0.740(8) 1 calc PR A 1
Si11 Si 0.0295(9) -0.0212(10) 0.2106(7) 0.082(3) Uani 0.260(8) 1 d PDU A 2
C38B C 0.045(3) 0.0963(13) 0.2176(16) 0.104(6) Uani 0.260(8) 1 d PDU A 2
H38D H 0.1213 0.1399 0.2335 0.157 Uiso 0.260(8) 1 calc PR A 2
H38E H 0.0111 0.1060 0.2461 0.157 Uiso 0.260(8) 1 calc PR A 2
H38F H 0.0109 0.1059 0.1768 0.157 Uiso 0.260(8) 1 calc PR A 2
C39B C 0.1297(19) -0.035(2) 0.2749(12) 0.106(7) Uani 0.260(8) 1 d PDU A 2
H39D H 0.1124 -0.0997 0.2717 0.159 Uiso 0.260(8) 1 calc PR A 2
H39E H 0.1289 -0.0113 0.3145 0.159 Uiso 0.260(8) 1 calc PR A 2
H39F H 0.2010 -0.0002 0.2726 0.159 Uiso 0.260(8) 1 calc PR A 2
C40B C -0.1058(16) -0.1121(18) 0.1991(15) 0.084(6) Uani 0.260(8) 1 d PDU A 2
H40D H -0.1595 -0.0977 0.1710 0.126 Uiso 0.260(8) 1 calc PR A 2
H40E H -0.1162 -0.1158 0.2390 0.126 Uiso 0.260(8) 1 calc PR A 2
H40F H -0.1136 -0.1711 0.1810 0.126 Uiso 0.260(8) 1 calc PR A 2
C51 C 0.905(3) 0.882(2) 0.3763(14) 0.074(7) Uani 0.25 1 d PU . .
H51A H 0.8486 0.8835 0.3416 0.110 Uiso 0.25 1 calc PR . .
H51B H 0.8821 0.8192 0.3842 0.110 Uiso 0.25 1 calc PR . .
H51C H 0.9703 0.9002 0.3660 0.110 Uiso 0.25 1 calc PR . .
C52 C 0.924(3) 0.936(3) 0.4236(18) 0.094(9) Uani 0.25 1 d PU . .
H52A H 0.9131 0.9854 0.4052 0.113 Uiso 0.25 1 calc PR . .
H52B H 0.8603 0.9018 0.4345 0.113 Uiso 0.25 1 calc PR . .
C53 C 0.9925(17) 0.9780(16) 0.4749(10) 0.050(6) Uani 0.25 1 d P . .
H53A H 1.0512 1.0224 0.4633 0.059 Uiso 0.25 1 calc PR . .
H53B H 1.0165 0.9319 0.4891 0.059 Uiso 0.25 1 calc PR . .
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'
Si Si 0.0817 0.0704 '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'
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_3
O2 P1 O1 116.48(19) .
O2 P1 O16 110.3(2) .
O1 P1 O16 109.7(2) .
O2 P1 O15 105.3(2) .
O1 P1 O15 109.6(2) .
O16 P1 O15 104.7(2) .
O3 P2 O4 115.29(18) .
O3 P2 O17 109.87(19) .
O4 P2 O17 107.4(2) .
O3 P2 O18 109.6(2) .
O4 P2 O18 108.4(2) .
O17 P2 O18 105.8(2) .
O10 P3 O6 114.46(18) .
O10 P3 O5 108.84(17) .
O6 P3 O5 110.25(19) .
O10 P3 O19 107.92(16) .
O6 P3 O19 108.62(18) .
O5 P3 O19 106.42(18) .
O8 P4 O9 112.84(18) .
O8 P4 O7 112.08(19) .
O9 P4 O7 110.66(18) .
O8 P4 O20 108.64(18) .
O9 P4 O20 108.37(17) .
O7 P4 O20 103.76(18) .
O21 P5 O24 112.31(19) .
O21 P5 O22 112.4(2) .
O24 P5 O22 107.4(2) .
O21 P5 O23 109.9(2) .
O24 P5 O23 110.1(2) .
O22 P5 O23 104.36(19) .
O16 Si2 C15 109.6(3) .
O16 Si2 C14 105.0(3) .
C15 Si2 C14 114.4(3) .
O16 Si2 C16 104.2(3) .
C15 Si2 C16 111.6(3) .
C14 Si2 C16 111.2(3) .
O18 Si4 C20 109.7(3) .
O18 Si4 C21 107.2(3) .
C20 Si4 C21 110.9(4) .
O18 Si4 C22 104.1(3) .
C20 Si4 C22 112.2(3) .
C21 Si4 C22 112.4(3) .
O19 Si5 C23 104.7(2) .
O19 Si5 C24 108.2(2) .
C23 Si5 C24 113.5(4) .
O19 Si5 C25 108.8(2) .
C23 Si5 C25 112.0(4) .
C24 Si5 C25 109.5(3) .
O20 Si6 C27 108.2(2) .
O20 Si6 C28 108.1(2) .
C27 Si6 C28 112.3(3) .
O20 Si6 C26 104.1(2) .
C27 Si6 C26 111.9(3) .
C28 Si6 C26 111.7(3) .
O22 Si7 C30 105.6(3) .
O22 Si7 C29 106.0(3) .
C30 Si7 C29 110.4(4) .
O22 Si7 C31 108.8(2) .
C30 Si7 C31 113.5(4) .
C29 Si7 C31 112.0(3) .
O26 Si9 C37 108.9(3) .
O26 Si9 C35 107.4(3) .
C37 Si9 C35 109.5(4) .
O26 Si9 C36 105.3(3) .
C37 Si9 C36 110.3(4) .
C35 Si9 C36 115.3(4) .
O8 Al1 O6 97.82(16) .
O8 Al1 O2 94.89(15) .
O6 Al1 O2 94.04(16) .
O8 Al1 O21 92.61(15) .
O6 Al1 O21 92.28(15) .
O2 Al1 O21 169.44(17) .
O8 Al1 O12 87.72(15) .
O6 Al1 O12 174.27(15) .
O2 Al1 O12 86.87(16) .
O21 Al1 O12 86.02(15) .
O8 Al1 O11 175.14(16) .
O6 Al1 O11 86.80(15) .
O2 Al1 O11 86.23(15) .
O21 Al1 O11 85.68(15) .
O12 Al1 O11 87.62(15) .
O9 Al2 O10 97.18(14) .
O9 Al2 O1 93.38(15) .
O10 Al2 O1 95.34(14) .
O9 Al2 O3 92.68(14) .
O10 Al2 O3 92.75(14) .
O1 Al2 O3 169.21(14) .
O9 Al2 O14 175.65(14) .
O10 Al2 O14 87.07(14) .
O1 Al2 O14 87.12(14) .
O3 Al2 O14 86.17(14) .
O9 Al2 O13 87.94(14) .
O10 Al2 O13 174.33(15) .
O1 Al2 O13 86.77(14) .
O3 Al2 O13 84.54(14) .
O14 Al2 O13 87.78(13) .
O25A Al3A O7 111.46(18) .
O25A Al3A O4 104.65(18) .
O7 Al3A O4 110.02(17) .
O25A Al3A O5 110.83(18) .
O7 Al3A O5 111.52(17) .
O4 Al3A O5 108.10(17) .
O28A P6A O25A 112.4(2) .
O28A P6A O27 112.3(3) .
O25A P6A O27 107.6(2) .
O28A P6A O26 114.4(3) .
O25A P6A O26 106.1(2) .
O27 P6A O26 103.4(2) .
P6A O25A Al3A 154.8(3) .
O24 Al3B O25B 99.1(9) .
O24 Al3B O5 131.3(6) .
O25B Al3B O5 102.6(10) .
O24 Al3B O7 118.5(6) .
O25B Al3B O7 105.7(10) .
O5 Al3B O7 96.6(4) .
O28B P6B O25B 115.5(14) .
O28B P6B O26 123.2(13) .
O25B P6B O26 96.9(11) .
O28B P6B O27 117.7(12) .
O25B P6B O27 107.5(12) .
O26 P6B O27 92.0(5) .
P6B O25B Al3B 150.9(17) .
F3A C4A F1A 107.5(11) .
F3A C4A F2A 106.3(12) .
F1A C4A F2A 105.6(9) .
F3A C4A C1 112.8(12) .
F1A C4A C1 114.2(11) .
F2A C4A C1 109.9(10) .
F1B C4B F3B 108.4(16) .
F1B C4B F2B 107.7(15) .
F3B C4B F2B 108.3(19) .
F1B C4B C1 113.1(17) .
F3B C4B C1 108.3(18) .
F2B C4B C1 111.0(17) .
F5A C5A F6A 107.2(9) .
F5A C5A F4A 108.2(8) .
F6A C5A F4A 106.6(8) .
F5A C5A C3 111.3(9) .
F6A C5A C3 110.2(8) .
F4A C5A C3 113.1(8) .
F5B C5B F4B 103.2(19) .
F5B C5B F6B 108(2) .
F4B C5B F6B 110(2) .
F5B C5B C3 115(2) .
F4B C5B C3 111(2) .
F6B C5B C3 109(2) .
F9A C10A F7A 107.6(12) .
F9A C10A F8A 104.3(14) .
F7A C10A F8A 106.5(12) .
F9A C10A C8 110.7(12) .
F7A C10A C8 114.6(12) .
F8A C10A C8 112.5(13) .
F7B C10B F8B 110.9(14) .
F7B C10B F9B 105.2(12) .
F8B C10B F9B 103.4(13) .
F7B C10B C8 114.7(12) .
F8B C10B C8 110.4(13) .
F9B C10B C8 111.5(11) .
F12A C9A F11A 109.5(9) .
F12A C9A F10A 107.2(8) .
F11A C9A F10A 105.7(8) .
F12A C9A C6 113.6(7) .
F11A C9A C6 109.7(8) .
F10A C9A C6 110.8(7) .
F11B C9B F10B 108(2) .
F11B C9B F12B 103.0(19) .
F10B C9B F12B 108.4(19) .
F11B C9B C6 115(2) .
F10B C9B C6 109.8(17) .
F12B C9B C6 112.1(18) .
P1 O1 Al2 141.5(2) .
P1 O2 Al1 159.9(2) .
P2 O3 Al2 148.9(2) .
P2 O4 Al3A 138.2(2) .
P3 O5 Al3A 123.9(2) .
P3 O5 Al3B 115.6(4) .
Al3A O5 Al3B 53.8(3) .
P3 O6 Al1 141.1(2) .
P4 O7 Al3A 144.5(2) .
P4 O7 Al3B 118.8(3) .
Al3A O7 Al3B 51.3(3) .
P4 O8 Al1 148.8(2) .
P4 O9 Al2 135.6(2) .
P3 O10 Al2 162.3(2) .
C3 O11 Al1 128.3(3) .
C1 O12 Al1 129.3(3) .
C6 O13 Al2 128.1(3) .
C8 O14 Al2 128.4(3) .
P1 O15 Si1B 138.4(3) .
P1 O15 Si1A 120.1(7) .
Si1B O15 Si1A 18.2(5) .
P1 O16 Si2 132.4(3) .
P2 O17 Si3B 138.5(3) .
P2 O17 Si3A 135.9(5) .
Si3B O17 Si3A 19.2(4) .
P2 O18 Si4 138.3(2) .
P3 O19 Si5 134.59(19) .
P4 O20 Si6 136.9(2) .
P5 O21 Al1 140.5(2) .
P5 O22 Si7 135.0(2) .
P5 O23 Si8B 134.4(4) .
P5 O23 Si8A 131.5(5) .
Si8B O23 Si8A 16.6(4) .
P5 O24 Al3B 141.3(4) .
P6A O26 P6B 38.0(4) .
P6A O26 Si9 132.7(2) .
P6B O26 Si9 124.9(4) .
P6A O27 Si10 135.3(3) .
P6A O27 Si11 127.1(5) .
Si10 O27 Si11 18.1(4) .
P6A O27 P6B 37.3(4) .
Si10 O27 P6B 146.5(4) .
Si11 O27 P6B 128.7(6) .
O12 C1 C2 126.2(5) .
O12 C1 C4A 114.2(6) .
C2 C1 C4A 119.3(6) .
O12 C1 C4B 115.2(8) .
C2 C1 C4B 118.5(8) .
C4A C1 C4B 6.1(10) .
C3 C2 C1 120.4(5) .
O11 C3 C2 127.9(5) .
O11 C3 C5A 112.8(6) .
C2 C3 C5A 119.3(6) .
O11 C3 C5B 112.6(10) .
C2 C3 C5B 119.5(10) .
C5A C3 C5B 2.1(11) .
O13 C6 C7 127.5(5) .
O13 C6 C9A 116.5(5) .
C7 C6 C9A 115.9(5) .
O13 C6 C9B 112.0(9) .
C7 C6 C9B 120.3(9) .
C9A C6 C9B 5.6(10) .
C6 C7 C8 120.0(5) .
O14 C8 C7 127.7(5) .
O14 C8 C10A 115.2(7) .
C7 C8 C10A 117.1(7) .
O14 C8 C10B 112.8(6) .
C7 C8 C10B 119.4(6) .
C10A C8 C10B 5.4(9) .
O15 Si1A C11A 129.9(15) .
O15 Si1A C12A 101(3) .
C11A Si1A C12A 112(2) .
O15 Si1A C13A 94.2(14) .
C11A Si1A C13A 110.5(17) .
C12A Si1A C13A 106.2(19) .
O15 Si1B C12B 109.8(8) .
O15 Si1B C11B 107.7(4) .
C12B Si1B C11B 110.6(6) .
O15 Si1B C13B 106.7(3) .
C12B Si1B C13B 110.8(5) .
C11B Si1B C13B 111.0(4) .
O17 Si3A C19A 105.0(11) .
O17 Si3A C18A 114.8(12) .
C19A Si3A C18A 111.3(15) .
O17 Si3A C17A 104.0(8) .
C19A Si3A C17A 109.1(11) .
C18A Si3A C17A 112.1(11) .
O17 Si3B C19B 110.4(5) .
O17 Si3B C18B 103.1(6) .
C19B Si3B C18B 110.4(7) .
O23 Si8A C33A 112.2(10) .
O23 Si8A C34A 100.2(13) .
C33A Si8A C34A 112.7(8) .
O23 Si8A C32A 107.7(9) .
C33A Si8A C32A 111.1(8) .
C34A Si8A C32A 112.4(11) .
O23 Si8B C33B 102.8(9) .
O23 Si8B C34B 106.6(13) .
C33B Si8B C34B 113.4(9) .
O23 Si8B C32B 108.3(10) .
C33B Si8B C32B 111.3(9) .
C34B Si8B C32B 113.6(11) .
O27 Si10 C38A 108.1(4) .
O27 Si10 C40A 106.2(4) .
C38A Si10 C40A 110.6(6) .
O27 Si10 C39A 106.7(5) .
C38A Si10 C39A 113.6(7) .
C40A Si10 C39A 111.1(6) .
O27 Si11 C38B 104.9(12) .
O27 Si11 C39B 114.7(13) .
C38B Si11 C39B 112.9(14) .
O27 Si11 C40B 98.0(12) .
C38B Si11 C40B 115.7(14) .
C39B Si11 C40B 109.8(14) .
C53 C52 C51 143(3) .
C52 C53 C53 143(3) 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.468(3) .
P1 O1 1.492(3) .
P1 O16 1.533(4) .
P1 O15 1.574(4) .
P2 O3 1.482(3) .
P2 O4 1.503(3) .
P2 O17 1.541(3) .
P2 O18 1.550(4) .
P3 O10 1.495(3) .
P3 O6 1.497(3) .
P3 O5 1.545(3) .
P3 O19 1.562(3) .
P4 O8 1.494(3) .
P4 O9 1.515(3) .
P4 O7 1.536(3) .
P4 O20 1.556(3) .
P5 O21 1.480(4) .
P5 O24 1.515(4) .
P5 O22 1.551(4) .
P5 O23 1.553(4) .
Si2 O16 1.699(4) .
Si2 C15 1.822(6) .
Si2 C14 1.836(6) .
Si2 C16 1.841(6) .
Si4 O18 1.657(4) .
Si4 C20 1.833(7) .
Si4 C21 1.838(7) .
Si4 C22 1.842(6) .
Si5 O19 1.657(3) .
Si5 C23 1.827(6) .
Si5 C24 1.835(5) .
Si5 C25 1.866(6) .
Si6 O20 1.668(3) .
Si6 C27 1.838(5) .
Si6 C28 1.850(5) .
Si6 C26 1.850(6) .
Si7 O22 1.673(4) .
Si7 C30 1.820(8) .
Si7 C29 1.850(8) .
Si7 C31 1.861(7) .
Si9 O26 1.683(4) .
Si9 C37 1.817(7) .
Si9 C35 1.827(8) .
Si9 C36 1.872(7) .
Al1 O8 1.829(3) .
Al1 O6 1.837(4) .
Al1 O2 1.844(3) .
Al1 O21 1.881(3) .
Al1 O12 1.953(4) .
Al1 O11 1.965(3) .
Al2 O9 1.823(3) .
Al2 O10 1.831(3) .
Al2 O1 1.853(3) .
Al2 O3 1.888(3) .
Al2 O14 1.959(3) .
Al2 O13 1.969(3) .
Al3A O25A 1.728(4) .
Al3A O7 1.729(4) .
Al3A O4 1.746(3) .
Al3A O5 1.757(3) .
P6A O28A 1.476(5) .
P6A O25A 1.515(4) .
P6A O27 1.544(4) .
P6A O26 1.556(4) .
Al3B O24 1.565(10) .
Al3B O25B 1.728(15) .
Al3B O5 1.851(10) .
Al3B O7 2.005(10) .
P6B O28B 1.472(17) .
P6B O25B 1.508(15) .
P6B O26 1.669(11) .
P6B O27 1.714(11) .
C4A F3A 1.324(11) .
C4A F1A 1.333(10) .
C4A F2A 1.344(10) .
C4A C1 1.519(18) .
C4B F1B 1.324(14) .
C4B F3B 1.328(14) .
C4B F2B 1.329(14) .
C4B C1 1.56(3) .
C5A F5A 1.315(9) .
C5A F6A 1.335(9) .
C5A F4A 1.340(9) .
C5A C3 1.535(13) .
C5B F5B 1.326(15) .
C5B F4B 1.330(15) .
C5B F6B 1.330(15) .
C5B C3 1.56(3) .
C10A F9A 1.317(12) .
C10A F7A 1.325(12) .
C10A F8A 1.341(12) .
C10A C8 1.51(2) .
C10B F7B 1.313(12) .
C10B F8B 1.320(12) .
C10B F9B 1.350(12) .
C10B C8 1.54(2) .
C9A F12A 1.318(9) .
C9A F11A 1.322(8) .
C9A F10A 1.339(9) .
C9A C6 1.521(12) .
C9B F11B 1.326(15) .
C9B F10B 1.328(15) .
C9B F12B 1.329(15) .
C9B C6 1.57(3) .
O11 C3 1.238(6) .
O12 C1 1.241(6) .
O13 C6 1.242(5) .
O14 C8 1.229(5) .
O15 Si1B 1.667(5) .
O15 Si1A 1.799(15) .
O17 Si3B 1.646(7) .
O17 Si3A 1.651(17) .
O23 Si8B 1.672(13) .
O23 Si8A 1.730(14) .
O27 Si10 1.680(6) .
O27 Si11 1.695(15) .
C1 C2 1.397(7) .
C2 C3 1.366(8) .
C6 C7 1.376(7) .
C7 C8 1.389(7) .
Si1A C11A 1.820(18) .
Si1A C12A 1.850(18) .
Si1A C13A 1.875(19) .
Si1B C12B 1.837(9) .
Si1B C11B 1.843(8) .
Si1B C13B 1.847(8) .
C17A Si3A 1.881(16) .
Si3A C19A 1.811(18) .
Si3A C18A 1.854(18) .
Si3B C19B 1.814(12) .
Si3B C18B 1.855(10) .
Si8A C33A 1.816(13) .
Si8A C34A 1.845(13) .
Si8A C32A 1.847(11) .
Si8B C33B 1.807(14) .
Si8B C34B 1.843(12) .
Si8B C32B 1.849(11) .
Si10 C38A 1.842(9) .
Si10 C40A 1.847(9) .
Si10 C39A 1.847(10) .
Si11 C38B 1.835(16) .
Si11 C39B 1.847(16) .
Si11 C40B 1.847(15) .
C51 C52 1.25(4) .
C52 C53 1.23(4) .
C53 C53 1.24(5) 2_776
