#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052515.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_7052515
loop_
_publ_author_name
'Gun'ko, Yurii K.'
'Reilly, Roisin'
'Kessler, Vadim G.'
_publ_section_title
;
 A convenient route to anionic and cyclic aluminosiloxanes: crystal
 structures of [PyH][Al{OSiPh2(OSiPh2)2O}2] and the first
 twelve-membered organic aluminosilicate Al2Si4O6 ring
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1039/b009556g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C77 H66 Al N O8 Si6'
_chemical_formula_weight         1328.83
_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                93.716(2)
_cell_angle_beta                 93.872(2)
_cell_angle_gamma                107.226(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8800(9)
_cell_length_b                   15.0636(12)
_cell_length_c                   20.7172(17)
_cell_measurement_reflns_used    999(I>10sigma(I))
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.42
_cell_volume                     3519.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART CCD 1K'
_diffrn_measurement_method       'Bruker SMART'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14160
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5292
_reflns_number_total             9181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009556g.txt
_cod_data_source_block           alsi11m
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7052515
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
Si1 Si 0.45709(10) 0.95417(8) 0.30880(6) 0.0440(3) Uani 1 1 d . . .
Si2 Si 0.00391(10) 0.49314(8) 0.28162(6) 0.0443(3) Uani 1 1 d . . .
Si3 Si 0.21415(10) 0.88162(8) 0.14391(6) 0.0455(3) Uani 1 1 d . . .
Si4 Si 0.49767(10) 0.96722(8) 0.16553(6) 0.0446(3) Uani 1 1 d . . .
Si5 Si 0.09292(10) 0.67019(8) 0.37751(6) 0.0430(3) Uani 1 1 d . . .
Si6 Si 0.24566(10) 0.57468(8) 0.22446(6) 0.0439(3) Uani 1 1 d . . .
Al1 Al 0.23673(11) 0.77563(8) 0.26470(6) 0.0395(3) Uani 1 1 d . . .
O1 O 0.1371(2) 0.73756(17) 0.32183(13) 0.0472(7) Uani 1 1 d . . .
O2 O 0.2628(2) 0.68314(16) 0.22147(13) 0.0465(7) Uani 1 1 d . . .
O3 O 0.1701(2) 0.83543(16) 0.21034(12) 0.0436(7) Uani 1 1 d . . .
O4 O 0.3664(2) 0.85190(17) 0.30228(13) 0.0512(8) Uani 1 1 d . . .
O5 O 0.5286(2) 0.97633(17) 0.24377(13) 0.0496(7) Uani 1 1 d . . .
O6 O 0.1069(2) 0.51698(18) 0.23279(13) 0.0520(8) Uani 1 1 d . . .
O7 O 0.3582(2) 0.91474(18) 0.14685(13) 0.0520(8) Uani 1 1 d . . .
O8 O 0.0379(2) 0.56129(17) 0.34788(13) 0.0520(8) Uani 1 1 d . . .
C9 C 0.5706(4) 0.9679(3) 0.3780(2) 0.0451(11) Uani 1 1 d . . .
C10 C -0.1323(4) 0.5061(3) 0.2393(2) 0.0516(12) Uani 1 1 d . . .
C11 C 0.2078(4) 0.6719(3) 0.4434(2) 0.0462(11) Uani 1 1 d . . .
C12 C -0.0200(3) 0.3724(3) 0.3025(2) 0.0467(11) Uani 1 1 d . . .
C13 C 0.3779(4) 1.0431(3) 0.3210(2) 0.0478(11) Uani 1 1 d . . .
C14 C -0.0247(4) 0.7065(3) 0.4172(2) 0.0522(12) Uani 1 1 d . . .
C15 C 0.1641(4) 0.9870(3) 0.1337(2) 0.0488(11) Uani 1 1 d . . .
C16 C 0.2847(4) 0.5246(3) 0.1475(2) 0.0494(12) Uani 1 1 d . . .
C17 C 0.5380(4) 1.0863(3) 0.1387(2) 0.0514(12) Uani 1 1 d . . .
C18 C 0.5808(4) 0.8947(3) 0.1274(2) 0.0509(12) Uani 1 1 d . . .
C20 C 0.1527(4) 0.7956(3) 0.0724(2) 0.0535(12) Uani 1 1 d . . .
C21 C 0.3399(4) 0.5572(3) 0.2949(2) 0.0503(12) Uani 1 1 d . . .
C22 C 0.5499(5) 0.7995(3) 0.1341(2) 0.0765(16) Uani 1 1 d . . .
H22A H 0.4850 0.7722 0.1566 0.092 Uiso 1 1 calc R . .
C23 C 0.2616(4) 1.0186(3) 0.3381(2) 0.0608(13) Uani 1 1 d . . .
H23A H 0.2226 0.9565 0.3431 0.073 Uiso 1 1 calc R . .
C24 C 0.4306(4) 1.1364(3) 0.3145(2) 0.0618(14) Uani 1 1 d . . .
H24A H 0.5085 1.1553 0.3038 0.074 Uiso 1 1 calc R . .
C25 C -0.0252(5) 0.7985(4) 0.4218(3) 0.0802(16) Uani 1 1 d . . .
H25A H 0.0311 0.8419 0.4016 0.096 Uiso 1 1 calc R . .
C26 C 0.6783(5) 1.0329(4) 0.3840(3) 0.0852(17) Uani 1 1 d . . .
H26A H 0.6993 1.0714 0.3506 0.102 Uiso 1 1 calc R . .
C27 C 0.4911(5) 1.1070(4) 0.0808(3) 0.0788(16) Uani 1 1 d . . .
H27A H 0.4409 1.0583 0.0530 0.095 Uiso 1 1 calc R . .
C28 C 0.3222(4) 0.4718(3) 0.3228(2) 0.0629(14) Uani 1 1 d . . .
H28A H 0.2592 0.4205 0.3060 0.076 Uiso 1 1 calc R . .
C29 C 0.4349(5) 0.6298(4) 0.3232(3) 0.0748(16) Uani 1 1 d . . .
H29A H 0.4500 0.6875 0.3062 0.090 Uiso 1 1 calc R . .
C30 C 0.2250(5) 1.0727(3) 0.1658(2) 0.0714(15) Uani 1 1 d . . .
H30A H 0.2919 1.0776 0.1935 0.086 Uiso 1 1 calc R . .
C31 C 0.2574(6) 1.1758(5) 0.3401(3) 0.0882(19) Uani 1 1 d . . .
H31A H 0.2172 1.2196 0.3463 0.106 Uiso 1 1 calc R . .
C32 C 0.2031(5) 1.0844(4) 0.3477(2) 0.0800(17) Uani 1 1 d . . .
H32A H 0.1260 1.0661 0.3596 0.096 Uiso 1 1 calc R . .
C33 C -0.1401(5) 0.5259(3) 0.1756(3) 0.0739(15) Uani 1 1 d . . .
H33A H -0.0741 0.5345 0.1523 0.089 Uiso 1 1 calc R . .
C34 C 0.2763(5) 0.7531(4) 0.4752(3) 0.108(2) Uani 1 1 d . . .
H34A H 0.2705 0.8090 0.4610 0.130 Uiso 1 1 calc R . .
C35 C -0.2343(5) 0.4934(3) 0.2714(3) 0.0721(15) Uani 1 1 d . . .
H35A H -0.2322 0.4791 0.3144 0.087 Uiso 1 1 calc R . .
C36 C 0.6146(5) 1.1608(3) 0.1783(2) 0.0735(15) Uani 1 1 d . . .
H36A H 0.6512 1.1500 0.2168 0.088 Uiso 1 1 calc R . .
C37 C -0.1100(5) 0.6443(4) 0.4478(3) 0.0788(16) Uani 1 1 d . . .
H37A H -0.1130 0.5818 0.4463 0.095 Uiso 1 1 calc R . .
C38 C -0.0545(5) 0.1882(4) 0.3318(4) 0.0851(18) Uani 1 1 d . . .
H38A H -0.0660 0.1270 0.3416 0.102 Uiso 1 1 calc R . .
C39 C 0.6758(4) 0.9306(4) 0.0918(3) 0.0756(16) Uani 1 1 d . . .
H39A H 0.6978 0.9938 0.0853 0.091 Uiso 1 1 calc R . .
C40 C 0.7281(5) 0.9917(4) 0.4880(3) 0.0772(16) Uani 1 1 d . . .
H40A H 0.7795 1.0012 0.5255 0.093 Uiso 1 1 calc R . .
C41 C 0.0665(4) 0.9849(3) 0.0937(3) 0.0766(16) Uani 1 1 d . . .
H41A H 0.0224 0.9289 0.0708 0.092 Uiso 1 1 calc R . .
C42 C 0.3646(6) 0.6763(5) 0.5511(3) 0.099(2) Uani 1 1 d . . .
H42A H 0.4175 0.6771 0.5864 0.118 Uiso 1 1 calc R . .
C44 C 0.3958(5) 0.4624(4) 0.3741(3) 0.0792(16) Uani 1 1 d . . .
H44A H 0.3824 0.4050 0.3913 0.095 Uiso 1 1 calc R . .
C45 C 0.0316(5) 1.0644(4) 0.0865(3) 0.0917(19) Uani 1 1 d . . .
H45A H -0.0359 1.0604 0.0596 0.110 Uiso 1 1 calc R . .
C46 C 0.4884(6) 0.5363(5) 0.4003(3) 0.096(2) Uani 1 1 d . . .
H46A H 0.5382 0.5296 0.4350 0.115 Uiso 1 1 calc R . .
C47 C 0.3564(6) 0.7558(5) 0.5293(3) 0.124(3) Uani 1 1 d . . .
H47A H 0.4033 0.8128 0.5497 0.149 Uiso 1 1 calc R . .
C48 C 0.1425(7) 0.7436(6) -0.0400(3) 0.118(3) Uani 1 1 d . . .
H48A H 0.1732 0.7535 -0.0800 0.142 Uiso 1 1 calc R . .
C49 C 0.3020(6) 0.5731(3) 0.0942(3) 0.0946(19) Uani 1 1 d . . .
H49A H 0.2906 0.6317 0.0957 0.113 Uiso 1 1 calc R . .
C51 C 0.1948(5) 0.8061(4) 0.0130(3) 0.0983(19) Uani 1 1 d . . .
H51A H 0.2603 0.8566 0.0080 0.118 Uiso 1 1 calc R . .
C52 C -0.0291(6) 0.3476(3) 0.3638(3) 0.099(2) Uani 1 1 d . . .
H52A H -0.0239 0.3935 0.3971 0.119 Uiso 1 1 calc R . .
C53 C 0.3360(7) 0.5380(5) 0.0377(3) 0.129(3) Uani 1 1 d . . .
H53A H 0.3465 0.5728 0.0019 0.155 Uiso 1 1 calc R . .
C54 C -0.0281(6) 0.3020(4) 0.2560(3) 0.095(2) Uani 1 1 d . . .
H54A H -0.0214 0.3156 0.2130 0.114 Uiso 1 1 calc R . .
C56 C 0.5073(5) 0.6213(4) 0.3746(3) 0.103(2) Uani 1 1 d . . .
H56A H 0.5694 0.6726 0.3923 0.123 Uiso 1 1 calc R . .
C57 C -0.1893(7) 0.7661(6) 0.4838(3) 0.112(2) Uani 1 1 d . . .
H57A H -0.2449 0.7859 0.5054 0.134 Uiso 1 1 calc R . .
C58 C 0.0947(6) 1.1470(4) 0.1179(3) 0.0911(19) Uani 1 1 d . . .
H58A H 0.0727 1.2005 0.1121 0.109 Uiso 1 1 calc R . .
C59 C 0.3727(6) 1.2033(4) 0.3231(3) 0.0843(18) Uani 1 1 d . . .
H59A H 0.4106 1.2655 0.3176 0.101 Uiso 1 1 calc R . .
C60 C 0.0031(7) 0.6571(5) 0.0217(4) 0.135(3) Uani 1 1 d . . .
H60A H -0.0636 0.6070 0.0254 0.161 Uiso 1 1 calc R . .
C61 C 0.3010(5) 0.4379(4) 0.1421(3) 0.0864(17) Uani 1 1 d . . .
H61A H 0.2890 0.4015 0.1771 0.104 Uiso 1 1 calc R . .
C62 C 0.3351(6) 0.4040(5) 0.0855(3) 0.099(2) Uani 1 1 d . . .
H62A H 0.3452 0.3450 0.0827 0.119 Uiso 1 1 calc R . .
C63 C -0.0461(6) 0.2106(4) 0.2709(4) 0.105(2) Uani 1 1 d . . .
H63A H -0.0524 0.1643 0.2378 0.126 Uiso 1 1 calc R . .
C64 C -0.3419(7) 0.5210(4) 0.1788(5) 0.112(3) Uani 1 1 d . . .
H64A H -0.4115 0.5262 0.1583 0.135 Uiso 1 1 calc R . .
C65 C 0.5153(6) 1.1963(4) 0.0625(3) 0.104(2) Uani 1 1 d . . .
H65A H 0.4833 1.2073 0.0228 0.125 Uiso 1 1 calc R . .
C67 C 0.7081(7) 0.7832(6) 0.0749(4) 0.109(3) Uani 1 1 d . . .
H67A H 0.7515 0.7461 0.0584 0.131 Uiso 1 1 calc R . .
C68 C 0.7593(5) 1.0444(4) 0.4385(3) 0.097(2) Uani 1 1 d . . .
H68A H 0.8338 1.0881 0.4403 0.117 Uiso 1 1 calc R . .
C69 C 0.6125(7) 0.7448(4) 0.1086(3) 0.104(2) Uani 1 1 d . . .
H69A H 0.5902 0.6814 0.1140 0.125 Uiso 1 1 calc R . .
C70 C 0.0556(6) 0.7198(4) 0.0759(3) 0.103(2) Uani 1 1 d . . .
H70A H 0.0235 0.7098 0.1155 0.123 Uiso 1 1 calc R . .
C71 C -0.1051(7) 0.8280(5) 0.4547(3) 0.110(2) Uani 1 1 d . . .
H71A H -0.1017 0.8906 0.4571 0.132 Uiso 1 1 calc R . .
C72 C 0.7392(5) 0.8755(5) 0.0656(3) 0.107(2) Uani 1 1 d . . .
H72A H 0.8026 0.9015 0.0418 0.129 Uiso 1 1 calc R . .
C73 C -0.2443(7) 0.5333(4) 0.1454(4) 0.106(2) Uani 1 1 d . . .
H73A H -0.2476 0.5467 0.1022 0.127 Uiso 1 1 calc R . .
C74 C 0.1908(6) 1.1506(3) 0.1584(3) 0.0908(19) Uani 1 1 d . . .
H74A H 0.2340 1.2069 0.1813 0.109 Uiso 1 1 calc R . .
C75 C 0.0489(8) 0.6692(5) -0.0355(4) 0.113(3) Uani 1 1 d . . .
H75A H 0.0164 0.6268 -0.0714 0.135 Uiso 1 1 calc R . .
C76 C 0.6247(5) 0.9263(5) 0.4837(3) 0.101(2) Uani 1 1 d . . .
H76A H 0.6042 0.8889 0.5177 0.121 Uiso 1 1 calc R . .
C77 C 0.2186(5) 0.5947(4) 0.4678(3) 0.103(2) Uani 1 1 d . . .
H77A H 0.1723 0.5369 0.4483 0.124 Uiso 1 1 calc R . .
C78 C -0.0457(6) 0.2569(4) 0.3793(3) 0.111(2) Uani 1 1 d . . .
H78A H -0.0509 0.2430 0.4223 0.133 Uiso 1 1 calc R . .
C79 C -0.1923(5) 0.6754(6) 0.4814(3) 0.108(2) Uani 1 1 d . . .
H79A H -0.2493 0.6333 0.5021 0.129 Uiso 1 1 calc R . .
C81 C 0.6369(6) 1.2525(4) 0.1604(3) 0.097(2) Uani 1 1 d . . .
H81A H 0.6860 1.3024 0.1877 0.117 Uiso 1 1 calc R . .
C82 C -0.3383(5) 0.5011(4) 0.2422(4) 0.100(2) Uani 1 1 d . . .
H82A H -0.4047 0.4929 0.2652 0.120 Uiso 1 1 calc R . .
C83 C 0.2978(6) 0.5985(5) 0.5220(4) 0.131(3) Uani 1 1 d . . .
H83A H 0.3021 0.5429 0.5375 0.158 Uiso 1 1 calc R . .
C84 C 0.5861(7) 1.2677(4) 0.1030(4) 0.111(2) Uani 1 1 d . . .
H84A H 0.6004 1.3285 0.0915 0.133 Uiso 1 1 calc R . .
C85 C 0.5466(5) 0.9134(4) 0.4286(3) 0.0906(19) Uani 1 1 d . . .
H85A H 0.4752 0.8658 0.4260 0.109 Uiso 1 1 calc R . .
C86 C 0.3537(5) 0.4550(5) 0.0346(3) 0.096(2) Uani 1 1 d . . .
H86A H 0.3788 0.4323 -0.0029 0.116 Uiso 1 1 calc R . .
N19 N 0.9551(4) 0.8409(3) 0.24349(18) 0.0666(11) Uani 1 1 d . . .
H19A H 1.0235 0.8400 0.2327 0.080 Uiso 1 1 calc R . .
C43 C 0.8806(5) 0.7631(4) 0.2595(3) 0.0777(16) Uani 1 1 d . . .
H43A H 0.9030 0.7089 0.2598 0.093 Uiso 1 1 calc R . .
C50 C 0.8200(6) 0.9215(4) 0.2590(3) 0.0885(18) Uani 1 1 d . . .
H50A H 0.7995 0.9764 0.2584 0.106 Uiso 1 1 calc R . .
C55 C 0.9284(5) 0.9205(4) 0.2434(3) 0.0817(17) Uani 1 1 d . . .
H55A H 0.9833 0.9746 0.2328 0.098 Uiso 1 1 calc R . .
C66 C 0.7411(5) 0.8425(5) 0.2754(3) 0.095(2) Uani 1 1 d . . .
H66A H 0.6668 0.8432 0.2864 0.114 Uiso 1 1 calc R . .
C80 C 0.7717(5) 0.7620(4) 0.2757(3) 0.0906(18) Uani 1 1 d . . .
H80A H 0.7186 0.7074 0.2868 0.109 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'
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'
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'
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
O4 Si1 O5 111.97(15) . . ?
O4 Si1 C9 110.27(17) . . ?
O5 Si1 C9 106.66(18) . . ?
O4 Si1 C13 110.53(18) . . ?
O5 Si1 C13 107.60(18) . . ?
C9 Si1 C13 109.69(18) . . ?
O8 Si2 O6 112.40(15) . . ?
O8 Si2 C12 108.39(19) . . ?
O6 Si2 C12 108.31(18) . . ?
O8 Si2 C10 109.00(18) . . ?
O6 Si2 C10 108.0(2) . . ?
C12 Si2 C10 110.73(18) . . ?
O7 Si3 O3 110.43(14) . . ?
O7 Si3 C20 109.16(19) . . ?
O3 Si3 C20 110.11(19) . . ?
O7 Si3 C15 107.68(18) . . ?
O3 Si3 C15 110.44(17) . . ?
C20 Si3 C15 108.97(19) . . ?
O7 Si4 O5 110.32(16) . . ?
O7 Si4 C17 110.33(17) . . ?
O5 Si4 C17 107.72(18) . . ?
O7 Si4 C18 107.53(17) . . ?
O5 Si4 C18 108.54(17) . . ?
C17 Si4 C18 112.4(2) . . ?
O1 Si5 O8 111.54(15) . . ?
O1 Si5 C11 115.42(18) . . ?
O8 Si5 C11 106.09(16) . . ?
O1 Si5 C14 108.46(18) . . ?
O8 Si5 C14 108.61(19) . . ?
C11 Si5 C14 106.43(19) . . ?
O2 Si6 O6 111.18(15) . . ?
O2 Si6 C21 109.56(17) . . ?
O6 Si6 C21 108.49(18) . . ?
O2 Si6 C16 110.27(18) . . ?
O6 Si6 C16 106.99(16) . . ?
C21 Si6 C16 110.31(19) . . ?
O2 Al1 O4 111.26(14) . . ?
O2 Al1 O1 111.30(13) . . ?
O4 Al1 O1 109.88(14) . . ?
O2 Al1 O3 108.59(13) . . ?
O4 Al1 O3 109.22(13) . . ?
O1 Al1 O3 106.45(13) . . ?
Si5 O1 Al1 149.17(17) . . ?
Si6 O2 Al1 140.65(19) . . ?
Si3 O3 Al1 130.69(17) . . ?
Si1 O4 Al1 147.40(17) . . ?
Si4 O5 Si1 137.90(18) . . ?
Si2 O6 Si6 145.94(18) . . ?
Si4 O7 Si3 164.4(2) . . ?
Si2 O8 Si5 143.95(19) . . ?
C26 C9 C85 115.3(4) . . ?
C26 C9 Si1 124.1(4) . . ?
C85 C9 Si1 120.5(4) . . ?
C33 C10 C35 116.5(5) . . ?
C33 C10 Si2 123.2(4) . . ?
C35 C10 Si2 120.2(4) . . ?
C77 C11 C34 115.5(5) . . ?
C77 C11 Si5 122.9(4) . . ?
C34 C11 Si5 121.1(4) . . ?
C52 C12 C54 115.7(4) . . ?
C52 C12 Si2 123.1(4) . . ?
C54 C12 Si2 121.1(4) . . ?
C24 C13 C23 116.3(4) . . ?
C24 C13 Si1 122.2(4) . . ?
C23 C13 Si1 121.5(4) . . ?
C37 C14 C25 116.7(5) . . ?
C37 C14 Si5 121.5(4) . . ?
C25 C14 Si5 121.6(4) . . ?
C41 C15 C30 115.5(4) . . ?
C41 C15 Si3 122.9(4) . . ?
C30 C15 Si3 121.6(3) . . ?
C49 C16 C61 116.4(5) . . ?
C49 C16 Si6 121.6(3) . . ?
C61 C16 Si6 122.0(4) . . ?
C27 C17 C36 116.7(4) . . ?
C27 C17 Si4 122.7(3) . . ?
C36 C17 Si4 120.6(4) . . ?
C39 C18 C22 116.5(5) . . ?
C39 C18 Si4 123.1(4) . . ?
C22 C18 Si4 120.4(4) . . ?
C51 C20 C70 115.9(5) . . ?
C51 C20 Si3 123.1(4) . . ?
C70 C20 Si3 120.9(4) . . ?
C29 C21 C28 115.4(4) . . ?
C29 C21 Si6 120.5(3) . . ?
C28 C21 Si6 124.0(3) . . ?
C69 C22 C18 121.7(6) . . ?
C32 C23 C13 121.7(5) . . ?
C13 C24 C59 122.8(5) . . ?
C71 C25 C14 122.7(6) . . ?
C9 C26 C68 122.5(5) . . ?
C65 C27 C17 122.8(5) . . ?
C44 C28 C21 121.5(5) . . ?
C56 C29 C21 123.3(5) . . ?
C74 C30 C15 122.5(5) . . ?
C32 C31 C59 119.8(5) . . ?
C31 C32 C23 120.5(5) . . ?
C10 C33 C73 121.4(6) . . ?
C11 C34 C47 122.1(6) . . ?
C82 C35 C10 122.7(6) . . ?
C17 C36 C81 120.4(5) . . ?
C14 C37 C79 120.2(5) . . ?
C63 C38 C78 118.4(5) . . ?
C18 C39 C72 122.1(5) . . ?
C76 C40 C68 120.2(5) . . ?
C15 C41 C45 121.8(5) . . ?
C83 C42 C47 118.6(6) . . ?
C46 C44 C28 120.8(5) . . ?
C58 C45 C41 120.7(5) . . ?
C44 C46 C56 119.1(5) . . ?
C42 C47 C34 119.8(6) . . ?
C75 C48 C51 121.8(7) . . ?
C16 C49 C53 121.9(5) . . ?
C20 C51 C48 121.5(6) . . ?
C12 C52 C78 122.8(5) . . ?
C86 C53 C49 120.3(6) . . ?
C12 C54 C63 121.9(5) . . ?
C29 C56 C46 119.8(5) . . ?
C71 C57 C79 119.9(7) . . ?
C45 C58 C74 118.6(5) . . ?
C31 C59 C24 118.9(5) . . ?
C75 C60 C70 120.0(7) . . ?
C16 C61 C62 120.9(6) . . ?
C86 C62 C61 120.8(6) . . ?
C38 C63 C54 121.1(5) . . ?
C73 C64 C82 120.5(7) . . ?
C84 C65 C27 119.2(6) . . ?
C72 C67 C69 119.9(6) . . ?
C40 C68 C26 119.2(5) . . ?
C22 C69 C67 120.3(6) . . ?
C20 C70 C60 122.0(6) . . ?
C57 C71 C25 120.0(7) . . ?
C67 C72 C39 119.5(6) . . ?
C64 C73 C33 120.1(7) . . ?
C58 C74 C30 120.8(5) . . ?
C60 C75 C48 118.7(7) . . ?
C40 C76 C85 120.1(6) . . ?
C11 C77 C83 121.8(5) . . ?
C38 C78 C52 120.1(6) . . ?
C57 C79 C37 120.5(7) . . ?
C84 C81 C36 119.6(5) . . ?
C64 C82 C35 118.7(7) . . ?
C42 C83 C77 122.2(6) . . ?
C65 C84 C81 121.2(6) . . ?
C9 C85 C76 122.5(5) . . ?
C53 C86 C62 119.6(6) . . ?
C43 N19 C55 122.4(5) . . ?
N19 C43 C80 120.1(5) . . ?
C55 C50 C66 120.2(5) . . ?
N19 C55 C50 118.8(6) . . ?
C50 C66 C80 119.5(6) . . ?
C43 C80 C66 118.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.588(3) . ?
Si1 O5 1.641(3) . ?
Si1 C9 1.857(4) . ?
Si1 C13 1.865(4) . ?
Si2 O8 1.612(3) . ?
Si2 O6 1.614(3) . ?
Si2 C12 1.842(4) . ?
Si2 C10 1.855(4) . ?
Si3 O7 1.630(3) . ?
Si3 O3 1.630(3) . ?
Si3 C20 1.858(5) . ?
Si3 C15 1.871(4) . ?
Si4 O7 1.618(3) . ?
Si4 O5 1.626(3) . ?
Si4 C17 1.847(4) . ?
Si4 C18 1.850(5) . ?
Si5 O1 1.598(3) . ?
Si5 O8 1.636(3) . ?
Si5 C11 1.857(4) . ?
Si5 C14 1.864(5) . ?
Si6 O2 1.591(3) . ?
Si6 O6 1.647(3) . ?
Si6 C21 1.859(4) . ?
Si6 C16 1.866(4) . ?
Al1 O2 1.723(3) . ?
Al1 O4 1.724(3) . ?
Al1 O1 1.733(3) . ?
Al1 O3 1.772(3) . ?
C9 C26 1.354(6) . ?
C9 C85 1.367(6) . ?
C10 C33 1.375(6) . ?
C10 C35 1.392(6) . ?
C11 C77 1.334(6) . ?
C11 C34 1.351(6) . ?
C12 C52 1.349(6) . ?
C12 C54 1.361(6) . ?
C13 C24 1.379(6) . ?
C13 C23 1.396(6) . ?
C14 C37 1.382(6) . ?
C14 C25 1.385(6) . ?
C15 C41 1.370(6) . ?
C15 C30 1.380(6) . ?
C16 C49 1.356(6) . ?
C16 C61 1.375(6) . ?
C17 C27 1.382(6) . ?
C17 C36 1.390(6) . ?
C18 C39 1.383(6) . ?
C18 C22 1.391(6) . ?
C20 C51 1.360(7) . ?
C20 C70 1.371(7) . ?
C21 C29 1.382(6) . ?
C21 C28 1.409(6) . ?
C22 C69 1.368(7) . ?
C23 C32 1.380(6) . ?
C24 C59 1.388(6) . ?
C25 C71 1.364(7) . ?
C26 C68 1.400(7) . ?
C27 C65 1.374(7) . ?
C28 C44 1.373(6) . ?
C29 C56 1.360(6) . ?
C30 C74 1.365(6) . ?
C31 C32 1.361(7) . ?
C31 C59 1.386(8) . ?
C33 C73 1.387(7) . ?
C34 C47 1.411(7) . ?
C35 C82 1.378(7) . ?
C36 C81 1.405(7) . ?
C37 C79 1.407(7) . ?
C38 C63 1.329(7) . ?
C38 C78 1.356(7) . ?
C39 C72 1.386(7) . ?
C40 C76 1.320(7) . ?
C40 C68 1.344(7) . ?
C41 C45 1.392(6) . ?
C42 C83 1.288(7) . ?
C42 C47 1.334(8) . ?
C44 C46 1.364(7) . ?
C45 C58 1.346(7) . ?
C46 C56 1.382(7) . ?
C48 C75 1.338(9) . ?
C48 C51 1.381(8) . ?
C49 C53 1.387(8) . ?
C52 C78 1.382(7) . ?
C53 C86 1.326(8) . ?
C54 C63 1.389(7) . ?
C57 C71 1.355(9) . ?
C57 C79 1.354(8) . ?
C58 C74 1.355(7) . ?
C60 C75 1.338(9) . ?
C60 C70 1.402(8) . ?
C61 C62 1.382(7) . ?
C62 C86 1.337(8) . ?
C64 C73 1.362(10) . ?
C64 C82 1.368(9) . ?
C65 C84 1.350(8) . ?
C67 C72 1.360(8) . ?
C67 C69 1.371(9) . ?
C76 C85 1.387(7) . ?
C77 C83 1.403(7) . ?
C81 C84 1.360(8) . ?
N19 C43 1.321(6) . ?
N19 C55 1.328(6) . ?
C43 C80 1.354(7) . ?
C50 C55 1.352(7) . ?
C50 C66 1.359(7) . ?
C66 C80 1.365(7) . ?
