#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321743.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_4321743
loop_
_publ_author_name
'Frank T. Edelmann'
'Yurii K. Gun'ko'
'Stephan Giessmann'
'Falk Olbrich'
'Klaus Jacob'
_publ_contact_author
;
      Frank T. Edelmann
      Chemisches Institut 
      Otto-von-Guericke Universität Magdeburg
      Universitätsplatz 2
      D-39106 Magdeburg
      GERMANY
;
_publ_contact_author_email       frank.edelmann@chemie.uni-magdeburg.de
_publ_contact_author_fax         '+49 391 67 12933'
_publ_contact_author_phone       '+49 391 67 18327'
_publ_section_title
;
 Silsesquioxane Chemistry: Synthesis and Structure of the Novel Anionic
 Aluminosilsesquioxane [HNEt3][{Cy7Si7O9(OSiMe3)O2}2Al].C6H14 (Cy =
 c-C6H11)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              210
_journal_page_last               211
_journal_paper_doi               10.1021/ic9808100
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[HNEt3][{(C6H11)7Si7O9(OSiMe3)O2}2Al]*C6H14'
_chemical_formula_sum            'C102 H202 Al N O24 Si16'
_chemical_formula_weight         2303.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.078(4)
_cell_length_b                   28.954(6)
_cell_length_c                   31.740(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      21.15
_cell_volume                     13665(6)
_computing_molecular_graphics    'SHELXTL PLUS (Siemens, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Hilger&Watts diffractometer'
_diffrn_measurement_method       '2θ/w 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.1880
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20185
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  'not applied'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       'not applied'
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1362
_refine_ls_number_reflns         17926
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2599
_reflns_number_gt                8611
_reflns_number_total             17926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9808100.cif
_cod_data_source_block           IURI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.01449(17) 0.04954(9) 0.26917(8) 0.0271(6) Uani 1 d . . .
Si2 Si 0.18586(18) -0.01704(9) 0.27530(8) 0.0297(6) Uani 1 d . . .
Si3 Si 0.28397(17) 0.06495(9) 0.24094(8) 0.0288(6) Uani 1 d . . .
Si4 Si 0.08697(17) 0.08176(9) 0.36301(8) 0.0293(6) Uani 1 d . . .
Si5 Si 0.24942(18) 0.01126(9) 0.36728(8) 0.0297(6) Uani 1 d . . .
Si6 Si 0.35121(18) 0.09450(9) 0.33516(8) 0.0324(7) Uani 1 d . . .
Si7 Si 0.22772(18) 0.15833(9) 0.37967(8) 0.0317(7) Uani 1 d . . .
Si8 Si 0.2629(2) 0.26362(10) 0.36636(10) 0.0471(8) Uani 1 d . . .
O5 O 0.0249(4) 0.07155(19) 0.31763(18) 0.0274(14) Uani 1 d . . .
O6 O 0.0904(4) 0.0091(2) 0.2686(2) 0.0355(16) Uani 1 d . . .
O7 O 0.3274(4) 0.0464(2) 0.35764(18) 0.0329(16) Uani 1 d . . .
O8 O 0.2204(4) -0.0227(2) 0.32662(18) 0.0354(16) Uani 1 d . . .
O9 O 0.1633(4) 0.0421(2) 0.37524(19) 0.0384(17) Uani 1 d . . .
O10 O 0.3066(4) 0.0950(2) 0.28482(18) 0.0330(16) Uani 1 d . . .
O11 O 0.2583(4) 0.0125(2) 0.25514(19) 0.0344(16) Uani 1 d . . .
O12 O -0.0852(4) 0.1020(2) 0.09621(19) 0.0342(16) Uani 1 d . . .
O13 O 0.1351(4) 0.1319(2) 0.35964(19) 0.0364(16) Uani 1 d . . .
O14 O 0.2145(4) 0.2128(2) 0.3674(2) 0.0394(17) Uani 1 d . . .
C1 C -0.0976(6) 0.0223(3) 0.2569(3) 0.035(2) Uani 1 d . . .
H1 H -0.1433 0.0476 0.2536 0.047(8) Uiso 1 calc R . .
C2 C -0.1193(8) -0.0100(4) 0.2916(3) 0.053(3) Uani 1 d . . .
H21 H -0.1179 0.0079 0.3184 0.075(3) Uiso 1 calc R . .
H22 H -0.0722 -0.0341 0.2971 0.075(3) Uiso 1 calc R . .
C3 C -0.2109(8) -0.0331(5) 0.2800(4) 0.075(4) Uani 1 d . . .
H31 H -0.2193 -0.0554 0.3027 0.075(3) Uiso 1 calc R . .
H32 H -0.2587 -0.0094 0.2784 0.075(3) Uiso 1 calc R . .
C4 C -0.2198(10) -0.0582(5) 0.2376(4) 0.085(5) Uani 1 d . . .
H41 H -0.1768 -0.0843 0.2401 0.075(3) Uiso 1 calc R . .
H42 H -0.2813 -0.0710 0.2301 0.075(3) Uiso 1 calc R . .
C5 C -0.2014(9) -0.0261(5) 0.2028(4) 0.076(4) Uani 1 d . . .
H51 H -0.2478 -0.0016 0.1985 0.075(3) Uiso 1 calc R . .
H52 H -0.2051 -0.0435 0.1757 0.075(3) Uiso 1 calc R . .
C6 C -0.1089(7) -0.0040(4) 0.2138(3) 0.050(3) Uani 1 d . . .
H61 H -0.0999 0.0178 0.1908 0.075(3) Uiso 1 calc R . .
H62 H -0.0623 -0.0283 0.2155 0.075(3) Uiso 1 calc R . .
C7 C 0.1716(7) -0.0745(3) 0.2495(3) 0.033(2) Uani 1 d . . .
H7 H 0.2305 -0.0911 0.2556 0.047(8) Uiso 1 calc R . .
C8 C 0.1005(8) -0.1040(4) 0.2668(3) 0.051(3) Uani 1 d . . .
H81 H 0.1200 -0.1091 0.2978 0.075(3) Uiso 1 calc R . .
H82 H 0.0429 -0.0869 0.2630 0.075(3) Uiso 1 calc R . .
C9 C 0.0855(10) -0.1508(4) 0.2444(4) 0.069(4) Uani 1 d . . .
H91 H 0.0375 -0.1679 0.2557 0.075(3) Uiso 1 calc R . .
H92 H 0.1414 -0.1693 0.2503 0.075(3) Uiso 1 calc R . .
C10 C 0.0585(9) -0.1439(4) 0.1962(4) 0.065(4) Uani 1 d . . .
H101 H 0.0505 -0.1744 0.1818 0.075(3) Uiso 1 calc R . .
H102 H 0.0005 -0.1272 0.1901 0.075(3) Uiso 1 calc R . .
C11 C 0.1307(8) -0.1165(4) 0.1789(3) 0.055(3) Uani 1 d . . .
H111 H 0.1879 -0.1340 0.1840 0.075(3) Uiso 1 calc R . .
H112 H 0.1128 -0.1125 0.1476 0.075(3) Uiso 1 calc R . .
C12 C 0.1449(8) -0.0694(4) 0.2000(3) 0.046(3) Uani 1 d . . .
H121 H 0.0889 -0.0511 0.1933 0.075(3) Uiso 1 calc R . .
H122 H 0.1930 -0.0528 0.1885 0.075(3) Uiso 1 calc R . .
C13 C 0.3879(7) 0.0578(4) 0.2175(3) 0.043(3) Uani 1 d . . .
H13 H 0.4326 0.0443 0.2410 0.047(8) Uiso 1 calc R . .
C14 C 0.4323(9) 0.1013(4) 0.2047(5) 0.081(4) Uani 1 d . . .
H141 H 0.4401 0.1235 0.2287 0.075(3) Uiso 1 calc R . .
H142 H 0.3934 0.1158 0.1800 0.075(3) Uiso 1 calc R . .
C15 C 0.5252(11) 0.0900(7) 0.1924(7) 0.124(7) Uani 1 d . . .
H151 H 0.5513 0.1188 0.1829 0.075(3) Uiso 1 calc R . .
H152 H 0.5657 0.0789 0.2182 0.075(3) Uiso 1 calc R . .
C16 C 0.5224(12) 0.0549(7) 0.1584(6) 0.120(6) Uani 1 d . . .
H161 H 0.5844 0.0475 0.1541 0.075(3) Uiso 1 calc R . .
H162 H 0.4891 0.0672 0.1312 0.075(3) Uiso 1 calc R . .
C17 C 0.4762(12) 0.0108(6) 0.1707(6) 0.111(6) Uani 1 d . . .
H171 H 0.5136 -0.0039 0.1957 0.075(3) Uiso 1 calc R . .
H172 H 0.4690 -0.0114 0.1466 0.075(3) Uiso 1 calc R . .
C18 C 0.3818(10) 0.0234(5) 0.1818(5) 0.090(5) Uani 1 d . . .
H181 H 0.3437 0.0363 0.1561 0.075(3) Uiso 1 calc R . .
H182 H 0.3525 -0.0050 0.1900 0.075(3) Uiso 1 calc R . .
C19 C 0.0202(7) 0.0837(3) 0.4070(3) 0.040(3) Uani 1 d . . .
H19 H 0.0626 0.0957 0.4323 0.047(8) Uiso 1 calc R . .
C20 C -0.0556(7) 0.1197(4) 0.3989(3) 0.048(3) Uani 1 d . . .
H201 H -0.1011 0.1096 0.3746 0.075(3) Uiso 1 calc R . .
H202 H -0.0307 0.1496 0.3913 0.075(3) Uiso 1 calc R . .
C21 C -0.1015(9) 0.1263(4) 0.4391(4) 0.067(4) Uani 1 d . . .
H211 H -0.0581 0.1402 0.4625 0.075(3) Uiso 1 calc R . .
H212 H -0.1532 0.1476 0.4322 0.075(3) Uiso 1 calc R . .
C22 C -0.1328(8) 0.0815(5) 0.4533(4) 0.069(4) Uani 1 d . . .
H221 H -0.1818 0.0698 0.4311 0.075(3) Uiso 1 calc R . .
H222 H -0.1582 0.0864 0.4798 0.075(3) Uiso 1 calc R . .
C23 C -0.0589(8) 0.0450(4) 0.4616(4) 0.064(4) Uani 1 d . . .
H231 H -0.0851 0.0153 0.4690 0.075(3) Uiso 1 calc R . .
H232 H -0.0133 0.0547 0.4862 0.075(3) Uiso 1 calc R . .
C24 C -0.0132(8) 0.0384(4) 0.4215(4) 0.055(3) Uani 1 d . . .
H241 H 0.0380 0.0167 0.4284 0.075(3) Uiso 1 calc R . .
H242 H -0.0569 0.0247 0.3981 0.075(3) Uiso 1 calc R . .
C25 C 0.2889(7) -0.0242(4) 0.4159(3) 0.042(3) Uani 1 d . . .
H25 H 0.2361 -0.0425 0.4216 0.047(8) Uiso 1 calc R . .
C26 C 0.3213(8) 0.0039(4) 0.4558(3) 0.053(3) Uani 1 d . . .
H261 H 0.2719 0.0240 0.4620 0.075(3) Uiso 1 calc R . .
H262 H 0.3717 0.0240 0.4508 0.075(3) Uiso 1 calc R . .
C27 C 0.3526(9) -0.0275(5) 0.4940(4) 0.072(4) Uani 1 d . . .
H271 H 0.3768 -0.0083 0.5191 0.075(3) Uiso 1 calc R . .
H272 H 0.3004 -0.0449 0.5010 0.075(3) Uiso 1 calc R . .
C28 C 0.4243(9) -0.0612(5) 0.4853(4) 0.073(4) Uani 1 d . . .
H281 H 0.4787 -0.0439 0.4809 0.075(3) Uiso 1 calc R . .
H282 H 0.4410 -0.0817 0.5104 0.075(3) Uiso 1 calc R . .
C29 C 0.3915(10) -0.0903(4) 0.4462(4) 0.082(4) Uani 1 d . . .
H291 H 0.3409 -0.1101 0.4515 0.075(3) Uiso 1 calc R . .
H292 H 0.4406 -0.1107 0.4402 0.075(3) Uiso 1 calc R . .
C30 C 0.3601(9) -0.0589(4) 0.4071(3) 0.062(4) Uani 1 d . . .
H301 H 0.4125 -0.0420 0.3997 0.075(3) Uiso 1 calc R . .
H302 H 0.3350 -0.0783 0.3823 0.075(3) Uiso 1 calc R . .
C31 C 0.4758(7) 0.1010(4) 0.3408(3) 0.046(3) Uani 1 d . . .
H31 H 0.4965 0.0764 0.3225 0.047(8) Uiso 1 calc R . .
C32 C 0.5038(7) 0.1466(4) 0.3236(4) 0.069(4) Uani 1 d . . .
H321 H 0.4720 0.1507 0.2939 0.075(3) Uiso 1 calc R . .
H322 H 0.4851 0.1721 0.3410 0.075(3) Uiso 1 calc R . .
C33 C 0.6031(8) 0.1499(6) 0.3239(4) 0.084(5) Uani 1 d . . .
H331 H 0.6209 0.1274 0.3034 0.075(3) Uiso 1 calc R . .
H332 H 0.6180 0.1812 0.3147 0.075(3) Uiso 1 calc R . .
C34 C 0.6509(8) 0.1411(6) 0.3648(5) 0.090(5) Uani 1 d . . .
H341 H 0.6388 0.1663 0.3841 0.075(3) Uiso 1 calc R . .
H342 H 0.7161 0.1416 0.3635 0.075(3) Uiso 1 calc R . .
C35 C 0.6287(8) 0.0959(6) 0.3838(4) 0.088(5) Uani 1 d . . .
H351 H 0.6624 0.0931 0.4132 0.075(3) Uiso 1 calc R . .
H352 H 0.6467 0.0701 0.3665 0.075(3) Uiso 1 calc R . .
C36 C 0.5262(8) 0.0935(5) 0.3845(4) 0.070(4) Uani 1 d . . .
H361 H 0.5107 0.0629 0.3952 0.075(3) Uiso 1 calc R . .
H362 H 0.5093 0.1174 0.4040 0.075(3) Uiso 1 calc R . .
C37 C 0.2501(6) 0.1504(4) 0.4391(3) 0.038(3) Uani 1 d . . .
H37 H 0.2392 0.1170 0.4445 0.047(8) Uiso 1 calc R . .
C38 C 0.3474(7) 0.1606(4) 0.4600(3) 0.046(3) Uani 1 d . . .
H381 H 0.3888 0.1407 0.4470 0.075(3) Uiso 1 calc R . .
H382 H 0.3619 0.1932 0.4546 0.075(3) Uiso 1 calc R . .
C39 C 0.3618(9) 0.1520(5) 0.5083(4) 0.070(4) Uani 1 d . . .
H391 H 0.4243 0.1604 0.5209 0.075(3) Uiso 1 calc R . .
H392 H 0.3533 0.1188 0.5139 0.075(3) Uiso 1 calc R . .
C40 C 0.2955(9) 0.1807(5) 0.5298(3) 0.067(4) Uani 1 d . . .
H401 H 0.3036 0.1731 0.5606 0.075(3) Uiso 1 calc R . .
H402 H 0.3084 0.2140 0.5270 0.075(3) Uiso 1 calc R . .
C41 C 0.1989(8) 0.1708(5) 0.5092(4) 0.062(3) Uani 1 d . . .
H411 H 0.1840 0.1384 0.5153 0.075(3) Uiso 1 calc R . .
H412 H 0.1580 0.1911 0.5221 0.075(3) Uiso 1 calc R . .
C42 C 0.1833(7) 0.1782(4) 0.4614(3) 0.046(3) Uani 1 d . . .
H421 H 0.1895 0.2115 0.4554 0.075(3) Uiso 1 calc R . .
H422 H 0.1211 0.1688 0.4494 0.075(3) Uiso 1 calc R . .
C43 C 0.3806(8) 0.2548(4) 0.3591(4) 0.068(4) Uani 1 d . . .
H431 H 0.4120 0.2362 0.3828 0.132(14) Uiso 1 calc R . .
H432 H 0.4105 0.2848 0.3587 0.132(14) Uiso 1 calc R . .
H433 H 0.3819 0.2387 0.3321 0.132(14) Uiso 1 calc R . .
C44 C 0.2016(9) 0.2987(4) 0.3223(4) 0.074(4) Uani 1 d . . .
H441 H 0.1393 0.3031 0.3268 0.132(14) Uiso 1 calc R . .
H442 H 0.2020 0.2828 0.2951 0.132(14) Uiso 1 calc R . .
H443 H 0.2309 0.3289 0.3218 0.132(14) Uiso 1 calc R . .
C45 C 0.2595(11) 0.2950(4) 0.4174(4) 0.083(5) Uani 1 d . . .
H451 H 0.1968 0.2996 0.4210 0.132(14) Uiso 1 calc R . .
H452 H 0.2889 0.3251 0.4166 0.132(14) Uiso 1 calc R . .
H453 H 0.2909 0.2769 0.4413 0.132(14) Uiso 1 calc R . .
Si9 Si 0.00405(17) 0.06791(8) 0.10115(8) 0.0276(6) Uani 1 d . . .
Si10 Si -0.15966(17) 0.12620(9) 0.06036(8) 0.0271(6) Uani 1 d . . .
Si11 Si -0.24286(17) 0.21817(9) 0.08327(8) 0.0270(6) Uani 1 d . . .
Si12 Si 0.10168(17) 0.19361(9) 0.14810(8) 0.0269(6) Uani 1 d . . .
Si13 Si 0.12654(17) 0.13906(9) 0.06571(9) 0.0304(7) Uani 1 d . . .
Si14 Si -0.03556(18) 0.19056(9) 0.01567(8) 0.0282(6) Uani 1 d . . .
Si15 Si -0.04974(16) 0.25481(8) 0.09180(8) 0.0244(6) Uani 1 d . . .
Si16 Si -0.3666(2) 0.26036(12) 0.14381(10) 0.0493(8) Uani 1 d . . .
O15 O 0.3110(4) 0.1379(2) 0.35902(19) 0.0364(16) Uani 1 d . . .
O16 O 0.1439(4) 0.1688(2) 0.10948(19) 0.0320(15) Uani 1 d . . .
O17 O 0.0641(4) 0.1696(2) 0.0291(2) 0.0375(17) Uani 1 d . . .
O18 O 0.0757(4) 0.0910(2) 0.0737(2) 0.0376(16) Uani 1 d . . .
O19 O -0.1538(4) 0.2491(2) 0.09999(18) 0.0299(15) Uani 1 d . . .
O20 O -0.0447(4) 0.2374(2) 0.04325(18) 0.0327(16) Uani 1 d . . .
O21 O 0.0130(4) 0.2227(2) 0.12616(19) 0.0320(15) Uani 1 d . . .
O22 O -0.3126(4) 0.2255(2) 0.1165(2) 0.0339(16) Uani 1 d . . .
O23 O -0.1106(4) 0.1540(2) 0.02605(19) 0.0332(16) Uani 1 d . . .
O24 O -0.2159(4) 0.1638(2) 0.08448(19) 0.0306(15) Uani 1 d . . .
C46 C -0.0301(7) 0.0110(3) 0.0758(3) 0.037(3) Uani 1 d . . .
H46 H -0.0598 0.0178 0.0459 0.047(8) Uiso 1 calc R . .
C47 C -0.1007(6) -0.0143(3) 0.0976(3) 0.038(3) Uani 1 d . . .
H471 H -0.0734 -0.0229 0.1271 0.075(3) Uiso 1 calc R . .
H472 H -0.1518 0.0067 0.0993 0.075(3) Uiso 1 calc R . .
C48 C -0.1354(7) -0.0580(3) 0.0726(4) 0.047(3) Uani 1 d . . .
H481 H -0.1789 -0.0741 0.0877 0.075(3) Uiso 1 calc R . .
H482 H -0.1668 -0.0493 0.0438 0.075(3) Uiso 1 calc R . .
C49 C -0.0572(7) -0.0906(4) 0.0684(4) 0.049(3) Uani 1 d . . .
H491 H -0.0297 -0.1018 0.0971 0.075(3) Uiso 1 calc R . .
H492 H -0.0803 -0.1177 0.0510 0.075(3) Uiso 1 calc R . .
C50 C 0.0145(7) -0.0662(3) 0.0475(4) 0.047(3) Uani 1 d . . .
H501 H -0.0113 -0.0581 0.0176 0.075(3) Uiso 1 calc R . .
H502 H 0.0655 -0.0875 0.0467 0.075(3) Uiso 1 calc R . .
C51 C 0.0489(7) -0.0218(3) 0.0723(4) 0.045(3) Uani 1 d . . .
H511 H 0.0799 -0.0302 0.1013 0.075(3) Uiso 1 calc R . .
H512 H 0.0928 -0.0059 0.0573 0.075(3) Uiso 1 calc R . .
C52 C -0.2373(6) 0.0829(3) 0.0320(3) 0.034(2) Uani 1 d . . .
H52 H -0.2011 0.0539 0.0321 0.047(8) Uiso 1 calc R . .
C53 C -0.2718(8) 0.0936(4) -0.0157(3) 0.052(3) Uani 1 d . . .
H531 H -0.3077 0.1224 -0.0180 0.075(3) Uiso 1 calc R . .
H532 H -0.2200 0.0984 -0.0307 0.075(3) Uiso 1 calc R . .
C54 C -0.3299(8) 0.0538(5) -0.0369(4) 0.072(4) Uani 1 d . . .
H541 H -0.3542 0.0621 -0.0669 0.075(3) Uiso 1 calc R . .
H542 H -0.2923 0.0259 -0.0373 0.075(3) Uiso 1 calc R . .
C55 C -0.4075(8) 0.0434(5) -0.0132(5) 0.085(5) Uani 1 d . . .
H551 H -0.4421 0.0167 -0.0269 0.075(3) Uiso 1 calc R . .
H552 H -0.4484 0.0703 -0.0154 0.075(3) Uiso 1 calc R . .
C56 C -0.3738(9) 0.0320(5) 0.0357(5) 0.078(4) Uani 1 d . . .
H561 H -0.4261 0.0280 0.0505 0.075(3) Uiso 1 calc R . .
H562 H -0.3392 0.0027 0.0382 0.075(3) Uiso 1 calc R . .
C57 C -0.3152(7) 0.0708(3) 0.0561(4) 0.047(3) Uani 1 d . . .
H571 H -0.2899 0.0620 0.0858 0.075(3) Uiso 1 calc R . .
H572 H -0.3529 0.0986 0.0573 0.075(3) Uiso 1 calc R . .
C58 C -0.2955(6) 0.2355(3) 0.0282(3) 0.032(2) Uani 1 d . . .
H58 H -0.2563 0.2228 0.0085 0.047(8) Uiso 1 calc R . .
C59 C -0.3891(7) 0.2130(4) 0.0150(3) 0.050(3) Uani 1 d . . .
H591 H -0.3836 0.1790 0.0168 0.075(3) Uiso 1 calc R . .
H592 H -0.4299 0.2232 0.0346 0.075(3) Uiso 1 calc R . .
C60 C -0.4282(8) 0.2273(4) -0.0312(3) 0.060(3) Uani 1 d . . .
H601 H -0.3908 0.2138 -0.0509 0.075(3) Uiso 1 calc R . .
H602 H -0.4897 0.2145 -0.0388 0.075(3) Uiso 1 calc R . .
C61 C -0.4322(7) 0.2790(4) -0.0374(4) 0.062(4) Uani 1 d . . .
H611 H -0.4744 0.2924 -0.0200 0.075(3) Uiso 1 calc R . .
H612 H -0.4551 0.2861 -0.0678 0.075(3) Uiso 1 calc R . .
C62 C -0.3402(7) 0.3004(4) -0.0246(3) 0.056(3) Uani 1 d . . .
H621 H -0.3454 0.3344 -0.0272 0.075(3) Uiso 1 calc R . .
H622 H -0.3001 0.2897 -0.0443 0.075(3) Uiso 1 calc R . .
C63 C -0.2986(8) 0.2879(3) 0.0212(3) 0.048(3) Uani 1 d . . .
H631 H -0.3343 0.3023 0.0412 0.075(3) Uiso 1 calc R . .
H632 H -0.2368 0.3005 0.0276 0.075(3) Uiso 1 calc R . .
C64 C 0.1876(6) 0.2343(3) 0.1756(3) 0.035(2) Uani 1 d . . .
H64 H 0.1587 0.2522 0.1965 0.047(8) Uiso 1 calc R . .
C65 C 0.2217(7) 0.2692(4) 0.1462(3) 0.048(3) Uani 1 d . . .
H651 H 0.1700 0.2872 0.1314 0.075(3) Uiso 1 calc R . .
H652 H 0.2482 0.2523 0.1242 0.075(3) Uiso 1 calc R . .
C66 C 0.2918(7) 0.3024(4) 0.1692(4) 0.055(3) Uani 1 d . . .
H661 H 0.3149 0.3221 0.1479 0.075(3) Uiso 1 calc R . .
H662 H 0.2635 0.3227 0.1882 0.075(3) Uiso 1 calc R . .
C67 C 0.3696(7) 0.2763(4) 0.1954(4) 0.060(3) Uani 1 d . . .
H671 H 0.4106 0.2987 0.2122 0.075(3) Uiso 1 calc R . .
H672 H 0.4038 0.2602 0.1757 0.075(3) Uiso 1 calc R . .
C68 C 0.3389(7) 0.2406(4) 0.2260(3) 0.054(3) Uani 1 d . . .
H681 H 0.3131 0.2568 0.2487 0.075(3) Uiso 1 calc R . .
H682 H 0.3913 0.2224 0.2398 0.075(3) Uiso 1 calc R . .
C69 C 0.2678(6) 0.2081(4) 0.2013(3) 0.042(3) Uani 1 d . . .
H691 H 0.2454 0.1871 0.2218 0.075(3) Uiso 1 calc R . .
H692 H 0.2965 0.1889 0.1815 0.075(3) Uiso 1 calc R . .
C70 C 0.2347(7) 0.1276(4) 0.0465(4) 0.051(3) Uani 1 d . . .
H70 H 0.2180 0.1176 0.0160 0.047(8) Uiso 1 calc R . .
C71 C 0.2876(7) 0.1733(4) 0.0454(4) 0.062(4) Uani 1 d . . .
H711 H 0.3022 0.1864 0.0745 0.075(3) Uiso 1 calc R . .
H712 H 0.2508 0.1961 0.0268 0.075(3) Uiso 1 calc R . .
C72 C 0.3752(9) 0.1628(6) 0.0277(6) 0.103(6) Uani 1 d . . .
H721 H 0.3593 0.1534 -0.0026 0.075(3) Uiso 1 calc R . .
H722 H 0.4115 0.1914 0.0287 0.075(3) Uiso 1 calc R . .
C73 C 0.4271(9) 0.1284(6) 0.0498(6) 0.102(5) Uani 1 d . . .
H731 H 0.4447 0.1376 0.0801 0.075(3) Uiso 1 calc R . .
H732 H 0.4827 0.1240 0.0375 0.075(3) Uiso 1 calc R . .
C74 C 0.3740(9) 0.0832(5) 0.0472(6) 0.102(6) Uani 1 d . . .
H741 H 0.4118 0.0584 0.0623 0.075(3) Uiso 1 calc R . .
H742 H 0.3565 0.0739 0.0169 0.075(3) Uiso 1 calc R . .
C75 C 0.2875(8) 0.0902(4) 0.0681(5) 0.075(4) Uani 1 d . . .
H751 H 0.2515 0.0614 0.0656 0.075(3) Uiso 1 calc R . .
H752 H 0.3050 0.0976 0.0988 0.075(3) Uiso 1 calc R . .
C76 C -0.0554(7) 0.2027(3) -0.0415(3) 0.033(2) Uani 1 d . . .
H76 H -0.0464 0.1727 -0.0559 0.047(8) Uiso 1 calc R . .
C77 C -0.1516(7) 0.2185(4) -0.0600(3) 0.049(3) Uani 1 d . . .
H771 H -0.1634 0.2487 -0.0475 0.075(3) Uiso 1 calc R . .
H772 H -0.1952 0.1959 -0.0520 0.075(3) Uiso 1 calc R . .
C78 C -0.1657(8) 0.2229(4) -0.1096(3) 0.055(3) Uani 1 d . . .
H781 H -0.1615 0.1919 -0.1224 0.075(3) Uiso 1 calc R . .
H782 H -0.2265 0.2353 -0.1200 0.075(3) Uiso 1 calc R . .
C79 C -0.0962(9) 0.2543(5) -0.1233(4) 0.068(4) Uani 1 d . . .
H791 H -0.1077 0.2863 -0.1147 0.075(3) Uiso 1 calc R . .
H792 H -0.1029 0.2536 -0.1549 0.075(3) Uiso 1 calc R . .
C80 C 0.0007(9) 0.2413(5) -0.1044(3) 0.066(4) Uani 1 d . . .
H801 H 0.0421 0.2653 -0.1120 0.075(3) Uiso 1 calc R . .
H802 H 0.0164 0.2116 -0.1169 0.075(3) Uiso 1 calc R . .
C81 C 0.0123(7) 0.2366(4) -0.0557(3) 0.045(3) Uani 1 d . . .
H811 H 0.0046 0.2673 -0.0431 0.075(3) Uiso 1 calc R . .
H812 H 0.0742 0.2259 -0.0447 0.075(3) Uiso 1 calc R . .
C82 C -0.0148(6) 0.3162(3) 0.0984(3) 0.026(2) Uani 1 d . . .
H82 H 0.0449 0.3182 0.0886 0.047(8) Uiso 1 calc R . .
C83 C -0.0760(7) 0.3506(3) 0.0706(3) 0.041(3) Uani 1 d . . .
H831 H -0.0826 0.3410 0.0403 0.075(3) Uiso 1 calc R . .
H832 H -0.1364 0.3502 0.0790 0.075(3) Uiso 1 calc R . .
C84 C -0.0376(8) 0.3996(3) 0.0754(3) 0.046(3) Uani 1 d . . .
H841 H -0.0800 0.4212 0.0583 0.075(3) Uiso 1 calc R . .
H842 H 0.0199 0.4007 0.0643 0.075(3) Uiso 1 calc R . .
C85 C -0.0215(9) 0.4151(4) 0.1227(3) 0.061(3) Uani 1 d . . .
H851 H 0.0070 0.4460 0.1252 0.075(3) Uiso 1 calc R . .
H852 H -0.0798 0.4174 0.1330 0.075(3) Uiso 1 calc R . .
C86 C 0.0399(8) 0.3801(3) 0.1504(3) 0.050(3) Uani 1 d . . .
H861 H 0.1002 0.3804 0.1420 0.075(3) Uiso 1 calc R . .
H862 H 0.0467 0.3894 0.1808 0.075(3) Uiso 1 calc R . .
C87 C 0.0018(7) 0.3320(3) 0.1453(3) 0.037(2) Uani 1 d . . .
H871 H -0.0556 0.3310 0.1565 0.075(3) Uiso 1 calc R . .
H872 H 0.0441 0.3103 0.1624 0.075(3) Uiso 1 calc R . .
C88 C -0.4698(8) 0.2828(5) 0.1100(4) 0.080(4) Uani 1 d . . .
H881 H -0.4531 0.3014 0.0867 0.132(14) Uiso 1 calc R . .
H882 H -0.5033 0.3020 0.1273 0.132(14) Uiso 1 calc R . .
H883 H -0.5075 0.2569 0.0980 0.132(14) Uiso 1 calc R . .
C89 C -0.2903(12) 0.3090(6) 0.1635(7) 0.161(10) Uani 1 d . . .
H891 H -0.2739 0.3258 0.1392 0.132(14) Uiso 1 calc R . .
H892 H -0.2358 0.2968 0.1812 0.132(14) Uiso 1 calc R . .
H893 H -0.3209 0.3299 0.1807 0.132(14) Uiso 1 calc R . .
C90 C -0.4023(10) 0.2257(6) 0.1871(4) 0.118(7) Uani 1 d . . .
H901 H -0.3491 0.2133 0.2056 0.132(14) Uiso 1 calc R . .
H902 H -0.4405 0.2001 0.1746 0.132(14) Uiso 1 calc R . .
H903 H -0.4361 0.2453 0.2040 0.132(14) Uiso 1 calc R . .
Al Al 0.08950(17) 0.09809(9) 0.19327(8) 0.0276(7) Uani 1 d . . .
O1 O 0.0260(4) 0.0900(2) 0.23561(17) 0.0289(14) Uani 1 d . . .
O2 O 0.2028(4) 0.0875(2) 0.2105(2) 0.0380(16) Uani 1 d . . .
O3 O 0.0704(4) 0.1564(2) 0.17982(17) 0.0291(14) Uani 1 d . . .
O4 O 0.0462(4) 0.0636(2) 0.15043(18) 0.0317(15) Uani 1 d . . .
N100 N 0.0851(5) 0.6697(3) 0.2670(3) 0.038(2) Uani 1 d D . .
C101 C 0.1513(7) 0.6673(4) 0.3075(3) 0.041(3) Uani 1 d . . .
H01 H 0.1193 0.6730 0.3318 0.079(16) Uiso 1 calc R . .
H02 H 0.1959 0.6923 0.3073 0.079(16) Uiso 1 calc R . .
C102 C 0.2008(7) 0.6219(4) 0.3147(3) 0.058(3) Uani 1 d . . .
H03 H 0.2427 0.6231 0.3418 0.099(15) Uiso 1 calc R . .
H04 H 0.2343 0.6163 0.2913 0.099(15) Uiso 1 calc R . .
H05 H 0.1575 0.5969 0.3158 0.099(15) Uiso 1 calc R . .
C103 C 0.1239(6) 0.6575(4) 0.2273(3) 0.043(3) Uani 1 d . . .
H06 H 0.1427 0.6247 0.2291 0.079(16) Uiso 1 calc R . .
H07 H 0.0762 0.6608 0.2020 0.079(16) Uiso 1 calc R . .
C104 C 0.2027(8) 0.6866(5) 0.2210(4) 0.069(4) Uani 1 d . . .
H08 H 0.2243 0.6769 0.1949 0.099(15) Uiso 1 calc R . .
H09 H 0.2510 0.6829 0.2456 0.099(15) Uiso 1 calc R . .
H010 H 0.1844 0.7191 0.2184 0.099(15) Uiso 1 calc R . .
C105 C 0.0363(8) 0.7144(3) 0.2631(4) 0.056(3) Uani 1 d . . .
H011 H 0.0780 0.7390 0.2570 0.079(16) Uiso 1 calc R . .
H012 H 0.0175 0.7217 0.2908 0.079(16) Uiso 1 calc R . .
C106 C -0.0464(9) 0.7148(5) 0.2282(4) 0.080(4) Uani 1 d . . .
H013 H -0.0752 0.7452 0.2273 0.099(15) Uiso 1 calc R . .
H014 H -0.0889 0.6911 0.2343 0.099(15) Uiso 1 calc R . .
H015 H -0.0282 0.7084 0.2005 0.099(15) Uiso 1 calc R . .
H100 H 0.043(4) 0.648(2) 0.266(3) 0.03(3) Uiso 1 d D . .
C201 C 0.6106(13) 0.9239(8) 0.1056(8) 0.053(7) Uani 0.50 d P . .
H016 H 0.6695 0.9387 0.1132 0.044(16) Uiso 0.50 calc PR . .
H017 H 0.5649 0.9473 0.0959 0.044(16) Uiso 0.50 calc PR . .
H018 H 0.6127 0.9014 0.0827 0.044(16) Uiso 0.50 calc PR . .
C202 C 0.5903(13) 0.9029(7) 0.1388(7) 0.039(5) Uani 0.50 d PU . .
H019 H 0.5913 0.9262 0.1616 0.032(12) Uiso 0.50 calc PR . .
H020 H 0.6394 0.8807 0.1487 0.032(12) Uiso 0.50 calc PR . .
C203 C 0.5053(13) 0.8776(6) 0.1356(7) 0.043(6) Uani 0.50 d P . .
H021 H 0.4570 0.8996 0.1242 0.032(12) Uiso 0.50 calc PR . .
H022 H 0.5059 0.8536 0.1134 0.032(12) Uiso 0.50 calc PR . .
C204 C 0.4777(16) 0.8555(7) 0.1709(6) 0.046(6) Uani 0.50 d P . .
H023 H 0.4683 0.8798 0.1917 0.032(12) Uiso 0.50 calc PR . .
H024 H 0.5286 0.8362 0.1848 0.032(12) Uiso 0.50 calc PR . .
C205 C 0.3996(14) 0.8270(9) 0.1648(7) 0.061(7) Uani 0.50 d P . .
H025 H 0.4059 0.8046 0.1419 0.032(12) Uiso 0.50 calc PR . .
H026 H 0.3474 0.8469 0.1539 0.032(12) Uiso 0.50 calc PR . .
C206 C 0.3770(18) 0.7999(9) 0.2028(7) 0.069(7) Uani 0.50 d P . .
H027 H 0.3218 0.7821 0.1939 0.044(16) Uiso 0.50 calc PR . .
H028 H 0.3682 0.8215 0.2256 0.044(16) Uiso 0.50 calc PR . .
H029 H 0.4266 0.7788 0.2134 0.044(16) Uiso 0.50 calc PR . .
C301 C 0.550(2) 0.4221(9) 0.2153(10) 0.087(10) Uani 0.50 d P . .
H030 H 0.5831 0.4437 0.2360 0.044(16) Uiso 0.50 calc PR . .
H031 H 0.5925 0.4076 0.1989 0.044(16) Uiso 0.50 calc PR . .
H032 H 0.5221 0.3982 0.2304 0.044(16) Uiso 0.50 calc PR . .
C302 C 0.483(3) 0.4465(13) 0.1869(12) 0.132(16) Uani 0.50 d P . .
H033 H 0.4450 0.4620 0.2054 0.032(12) Uiso 0.50 calc PR . .
H034 H 0.5147 0.4714 0.1742 0.032(12) Uiso 0.50 calc PR . .
C303 C 0.425(2) 0.4282(9) 0.1545(8) 0.062(8) Uani 0.50 d P . .
H035 H 0.4628 0.4134 0.1355 0.032(12) Uiso 0.50 calc PR . .
H036 H 0.3941 0.4028 0.1670 0.032(12) Uiso 0.50 calc PR . .
C304 C 0.362(2) 0.4511(13) 0.1292(12) 0.109(14) Uani 0.50 d P . .
H037 H 0.3940 0.4747 0.1147 0.032(12) Uiso 0.50 calc PR . .
H038 H 0.3283 0.4683 0.1484 0.032(12) Uiso 0.50 calc PR . .
C305 C 0.298(3) 0.4327(11) 0.0978(10) 0.136(18) Uani 0.50 d P . .
H039 H 0.3308 0.4197 0.0760 0.032(12) Uiso 0.50 calc PR . .
H040 H 0.2718 0.4060 0.1109 0.032(12) Uiso 0.50 calc PR . .
C306 C 0.2320(19) 0.4547(9) 0.0774(10) 0.073(8) Uani 0.50 d P . .
H041 H 0.1963 0.4341 0.0567 0.044(16) Uiso 0.50 calc PR . .
H042 H 0.2543 0.4807 0.0624 0.044(16) Uiso 0.50 calc PR . .
H043 H 0.1944 0.4664 0.0974 0.044(16) Uiso 0.50 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'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 '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
O1 Si1 O6 111.0(3) . . ?
O1 Si1 O5 109.4(2) . . ?
O6 Si1 O5 109.2(3) . . ?
O1 Si1 C1 111.5(3) . . ?
O6 Si1 C1 108.0(4) . . ?
O5 Si1 C1 107.7(4) . . ?
O11 Si2 O6 110.5(3) . . ?
O11 Si2 O8 109.0(3) . . ?
O6 Si2 O8 108.0(3) . . ?
O11 Si2 C7 109.9(4) . . ?
O6 Si2 C7 109.2(4) . . ?
O8 Si2 C7 110.2(4) . . ?
O2 Si3 O10 109.5(3) . . ?
O2 Si3 O11 111.0(3) . . ?
O10 Si3 O11 106.5(3) . . ?
O2 Si3 C13 115.1(4) . . ?
O10 Si3 C13 109.3(4) . . ?
O11 Si3 C13 105.0(4) . . ?
O5 Si4 O9 111.5(3) . . ?
O5 Si4 O13 107.6(3) . . ?
O9 Si4 O13 109.8(3) . . ?
O5 Si4 C19 111.9(4) . . ?
O9 Si4 C19 107.0(4) . . ?
O13 Si4 C19 108.9(4) . . ?
O7 Si5 O8 109.8(3) . . ?
O7 Si5 O9 107.8(3) . . ?
O8 Si5 O9 109.7(3) . . ?
O7 Si5 C25 111.0(4) . . ?
O8 Si5 C25 109.3(4) . . ?
O9 Si5 C25 109.1(4) . . ?
O10 Si6 O7 110.6(3) . . ?
O10 Si6 O15 108.9(3) . . ?
O7 Si6 O15 109.1(3) . . ?
O10 Si6 C31 109.8(4) . . ?
O7 Si6 C31 109.6(4) . . ?
O15 Si6 C31 108.9(4) . . ?
O15 Si7 O13 110.0(3) . . ?
O15 Si7 O14 109.3(4) . . ?
O13 Si7 O14 107.4(3) . . ?
O15 Si7 C37 109.9(4) . . ?
O13 Si7 C37 109.6(4) . . ?
O14 Si7 C37 110.7(4) . . ?
O14 Si8 C43 108.6(5) . . ?
O14 Si8 C44 109.9(5) . . ?
C43 Si8 C44 110.7(6) . . ?
O14 Si8 C45 110.0(5) . . ?
C43 Si8 C45 109.9(7) . . ?
C44 Si8 C45 107.8(6) . . ?
Si4 O5 Si1 149.0(4) . . ?
Si2 O6 Si1 161.0(4) . . ?
Si5 O7 Si6 146.9(4) . . ?
Si5 O8 Si2 137.0(4) . . ?
Si4 O9 Si5 154.2(4) . . ?
Si6 O10 Si3 145.9(4) . . ?
Si2 O11 Si3 143.9(4) . . ?
Si10 O12 Si9 141.5(4) . . ?
Si7 O13 Si4 138.9(4) . . ?
Si7 O14 Si8 146.5(4) . . ?
C2 C1 C6 109.5(8) . . ?
C2 C1 Si1 114.0(7) . . ?
C6 C1 Si1 111.1(7) . . ?
C1 C2 C3 112.9(9) . . ?
C4 C3 C2 111.7(10) . . ?
C5 C4 C3 110.8(11) . . ?
C4 C5 C6 111.4(11) . . ?
C5 C6 C1 111.8(9) . . ?
C8 C7 C12 109.3(8) . . ?
C8 C7 Si2 112.2(7) . . ?
C12 C7 Si2 110.6(6) . . ?
C9 C8 C7 112.6(9) . . ?
C8 C9 C10 110.1(9) . . ?
C11 C10 C9 110.0(10) . . ?
C12 C11 C10 111.4(9) . . ?
C11 C12 C7 110.7(8) . . ?
C18 C13 C14 108.9(10) . . ?
C18 C13 Si3 115.3(8) . . ?
C14 C13 Si3 117.2(8) . . ?
C13 C14 C15 110.5(11) . . ?
C16 C15 C14 114.3(15) . . ?
C15 C16 C17 110.2(14) . . ?
C16 C17 C18 109.4(13) . . ?
C13 C18 C17 112.4(12) . . ?
C24 C19 C20 111.4(9) . . ?
C24 C19 Si4 117.0(7) . . ?
C20 C19 Si4 112.2(7) . . ?
C19 C20 C21 111.4(8) . . ?
C22 C21 C20 110.4(10) . . ?
C21 C22 C23 113.5(10) . . ?
C22 C23 C24 110.7(9) . . ?
C19 C24 C23 110.9(9) . . ?
C26 C25 C30 111.5(9) . . ?
C26 C25 Si5 114.2(7) . . ?
C30 C25 Si5 110.4(7) . . ?
C25 C26 C27 111.0(9) . . ?
C28 C27 C26 111.9(10) . . ?
C29 C28 C27 111.2(10) . . ?
C28 C29 C30 110.2(10) . . ?
C25 C30 C29 111.8(10) . . ?
C36 C31 C32 109.6(10) . . ?
C36 C31 Si6 115.1(8) . . ?
C32 C31 Si6 112.9(7) . . ?
C33 C32 C31 113.0(11) . . ?
C34 C33 C32 110.8(12) . . ?
C33 C34 C35 114.6(12) . . ?
C34 C35 C36 109.6(12) . . ?
C31 C36 C35 109.6(10) . . ?
C38 C37 C42 110.5(8) . . ?
C38 C37 Si7 114.3(7) . . ?
C42 C37 Si7 111.9(7) . . ?
C39 C38 C37 111.6(9) . . ?
C38 C39 C40 111.1(10) . . ?
C41 C40 C39 110.7(10) . . ?
C42 C41 C40 112.5(9) . . ?
C41 C42 C37 112.3(9) . . ?
O4 Si9 O18 111.3(3) . . ?
O4 Si9 O12 109.0(3) . . ?
O18 Si9 O12 107.6(3) . . ?
O4 Si9 C46 113.0(3) . . ?
O18 Si9 C46 106.8(4) . . ?
O12 Si9 C46 108.9(4) . . ?
O12 Si10 O23 110.2(3) . . ?
O12 Si10 O24 108.1(3) . . ?
O23 Si10 O24 108.0(3) . . ?
O12 Si10 C52 111.0(4) . . ?
O23 Si10 C52 109.4(4) . . ?
O24 Si10 C52 110.1(4) . . ?
O22 Si11 O24 107.3(3) . . ?
O22 Si11 O19 107.8(3) . . ?
O24 Si11 O19 109.6(3) . . ?
O22 Si11 C58 110.7(4) . . ?
O24 Si11 C58 110.4(4) . . ?
O19 Si11 C58 110.9(4) . . ?
O3 Si12 O21 108.0(2) . . ?
O3 Si12 O16 111.6(3) . . ?
O21 Si12 O16 107.4(3) . . ?
O3 Si12 C64 112.8(3) . . ?
O21 Si12 C64 109.3(4) . . ?
O16 Si12 C64 107.5(4) . . ?
O16 Si13 O18 109.6(3) . . ?
O16 Si13 O17 108.4(3) . . ?
O18 Si13 O17 110.1(3) . . ?
O16 Si13 C70 110.5(4) . . ?
O18 Si13 C70 111.1(4) . . ?
O17 Si13 C70 107.2(4) . . ?
O17 Si14 O23 110.6(3) . . ?
O17 Si14 O20 109.2(3) . . ?
O23 Si14 O20 108.0(3) . . ?
O17 Si14 C76 109.1(4) . . ?
O23 Si14 C76 108.8(4) . . ?
O20 Si14 C76 111.1(4) . . ?
O21 Si15 O20 110.2(3) . . ?
O21 Si15 O19 107.6(3) . . ?
O20 Si15 O19 108.2(3) . . ?
O21 Si15 C82 110.7(4) . . ?
O20 Si15 C82 110.1(4) . . ?
O19 Si15 C82 109.9(4) . . ?
O22 Si16 C90 106.9(6) . . ?
O22 Si16 C88 110.7(5) . . ?
C90 Si16 C88 107.5(6) . . ?
O22 Si16 C89 108.1(6) . . ?
C90 Si16 C89 113.6(10) . . ?
C88 Si16 C89 110.0(9) . . ?
Si7 O15 Si6 147.1(4) . . ?
Si13 O16 Si12 147.9(4) . . ?
Si14 O17 Si13 142.7(4) . . ?
Si13 O18 Si9 143.2(4) . . ?
Si11 O19 Si15 139.7(4) . . ?
Si14 O20 Si15 141.5(4) . . ?
Si15 O21 Si12 158.5(4) . . ?
Si11 O22 Si16 149.3(4) . . ?
Si14 O23 Si10 150.3(4) . . ?
Si11 O24 Si10 141.0(4) . . ?
C51 C46 C47 109.8(8) . . ?
C51 C46 Si9 114.4(7) . . ?
C47 C46 Si9 112.7(6) . . ?
C48 C47 C46 111.1(8) . . ?
C49 C48 C47 110.5(8) . . ?
C50 C49 C48 111.3(9) . . ?
C49 C50 C51 111.2(8) . . ?
C46 C51 C50 110.4(8) . . ?
C57 C52 C53 111.6(8) . . ?
C57 C52 Si10 112.6(7) . . ?
C53 C52 Si10 115.1(7) . . ?
C54 C53 C52 110.7(9) . . ?
C55 C54 C53 111.2(10) . . ?
C54 C55 C56 112.2(10) . . ?
C57 C56 C55 109.6(11) . . ?
C56 C57 C52 113.3(9) . . ?
C63 C58 C59 111.9(8) . . ?
C63 C58 Si11 113.6(6) . . ?
C59 C58 Si11 111.6(7) . . ?
C60 C59 C58 109.4(9) . . ?
C61 C60 C59 113.0(9) . . ?
C60 C61 C62 111.0(9) . . ?
C61 C62 C63 111.8(10) . . ?
C62 C63 C58 111.7(9) . . ?
C65 C64 C69 109.7(8) . . ?
C65 C64 Si12 114.5(7) . . ?
C69 C64 Si12 111.2(6) . . ?
C64 C65 C66 113.9(9) . . ?
C67 C66 C65 111.0(9) . . ?
C66 C67 C68 113.2(9) . . ?
C67 C68 C69 110.2(9) . . ?
C68 C69 C64 112.7(8) . . ?
C75 C70 C71 113.9(10) . . ?
C75 C70 Si13 114.8(8) . . ?
C71 C70 Si13 109.7(7) . . ?
C70 C71 C72 108.2(10) . . ?
C73 C72 C71 113.7(13) . . ?
C72 C73 C74 109.9(13) . . ?
C73 C74 C75 109.3(11) . . ?
C70 C75 C74 108.9(11) . . ?
C81 C76 C77 109.1(8) . . ?
C81 C76 Si14 114.0(7) . . ?
C77 C76 Si14 115.1(7) . . ?
C76 C77 C78 111.8(9) . . ?
C79 C78 C77 110.9(9) . . ?
C78 C79 C80 113.7(10) . . ?
C79 C80 C81 111.0(10) . . ?
C80 C81 C76 112.3(8) . . ?
C83 C82 C87 110.5(7) . . ?
C83 C82 Si15 115.1(6) . . ?
C87 C82 Si15 113.0(6) . . ?
C84 C83 C82 111.3(8) . . ?
C83 C84 C85 111.2(8) . . ?
C86 C85 C84 110.2(9) . . ?
C87 C86 C85 111.3(9) . . ?
C86 C87 C82 112.1(8) . . ?
O4 Al O2 111.8(3) . . ?
O4 Al O3 109.9(3) . . ?
O2 Al O3 111.2(3) . . ?
O4 Al O1 109.6(3) . . ?
O2 Al O1 111.2(3) . . ?
O3 Al O1 102.8(3) . . ?
Si1 O1 Al 136.1(4) . . ?
Si3 O2 Al 153.5(4) . . ?
Si12 O3 Al 138.5(4) . . ?
Si9 O4 Al 140.0(4) . . ?
C105 N100 C101 111.5(8) . . ?
C105 N100 C103 112.8(8) . . ?
C101 N100 C103 114.1(7) . . ?
N100 C101 C102 114.6(8) . . ?
C104 C103 N100 113.8(8) . . ?
N100 C105 C106 113.7(10) . . ?
C201 C202 C203 120.1(19) . . ?
C204 C203 C202 122.8(19) . . ?
C203 C204 C205 119.9(18) . . ?
C204 C205 C206 118.4(19) . . ?
C303 C302 C301 126(3) . . ?
C304 C303 C302 125(3) . . ?
C303 C304 C305 126(4) . . ?
C306 C305 C304 125(3) . . ?
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 O1 1.612(5) . ?
Si1 O6 1.638(7) . ?
Si1 O5 1.648(6) . ?
Si1 C1 1.848(10) . ?
Si2 O11 1.602(7) . ?
Si2 O6 1.610(7) . ?
Si2 O8 1.634(6) . ?
Si2 C7 1.851(9) . ?
Si3 O2 1.570(6) . ?
Si3 O10 1.630(6) . ?
Si3 O11 1.648(6) . ?
Si3 C13 1.855(10) . ?
Si4 O5 1.610(6) . ?
Si4 O9 1.627(7) . ?
Si4 O13 1.635(7) . ?
Si4 C19 1.853(10) . ?
Si5 O7 1.622(7) . ?
Si5 O8 1.623(6) . ?
Si5 O9 1.629(7) . ?
Si5 C25 1.866(10) . ?
Si6 O10 1.627(6) . ?
Si6 O7 1.631(7) . ?
Si6 O15 1.634(7) . ?
Si6 C31 1.867(10) . ?
Si7 O15 1.622(7) . ?
Si7 O13 1.626(7) . ?
Si7 O14 1.629(7) . ?
Si7 C37 1.875(10) . ?
Si8 O14 1.645(7) . ?
Si8 C43 1.845(12) . ?
Si8 C44 1.847(12) . ?
Si8 C45 1.865(12) . ?
O12 Si10 1.620(7) . ?
O12 Si9 1.655(7) . ?
C1 C2 1.522(13) . ?
C1 C6 1.548(13) . ?
C2 C3 1.525(15) . ?
C3 C4 1.515(17) . ?
C4 C5 1.505(17) . ?
C5 C6 1.521(15) . ?
C7 C8 1.542(14) . ?
C7 C12 1.564(13) . ?
C8 C9 1.529(14) . ?
C9 C10 1.532(16) . ?
C10 C11 1.521(16) . ?
C11 C12 1.519(14) . ?
C13 C18 1.500(16) . ?
C13 C14 1.513(15) . ?
C14 C15 1.548(18) . ?
C15 C16 1.48(2) . ?
C16 C17 1.53(2) . ?
C17 C18 1.564(19) . ?
C19 C24 1.506(14) . ?
C19 C20 1.536(14) . ?
C20 C21 1.559(14) . ?
C21 C22 1.476(16) . ?
C22 C23 1.527(16) . ?
C23 C24 1.558(15) . ?
C25 C26 1.517(14) . ?
C25 C30 1.529(15) . ?
C26 C27 1.529(15) . ?
C27 C28 1.517(17) . ?
C28 C29 1.515(17) . ?
C29 C30 1.549(15) . ?
C31 C36 1.484(15) . ?
C31 C32 1.515(15) . ?
C32 C33 1.497(16) . ?
C33 C34 1.402(17) . ?
C34 C35 1.499(19) . ?
C35 C36 1.552(16) . ?
C37 C38 1.535(13) . ?
C37 C42 1.549(13) . ?
C38 C39 1.533(14) . ?
C39 C40 1.542(17) . ?
C40 C41 1.523(16) . ?
C41 C42 1.512(14) . ?
Si9 O4 1.593(6) . ?
Si9 O18 1.639(7) . ?
Si9 C46 1.869(10) . ?
Si10 O23 1.628(7) . ?
Si10 O24 1.645(6) . ?
Si10 C52 1.846(10) . ?
Si11 O22 1.622(6) . ?
Si11 O24 1.624(6) . ?
Si11 O19 1.627(6) . ?
Si11 C58 1.866(9) . ?
Si12 O3 1.599(6) . ?
Si12 O21 1.635(6) . ?
Si12 O16 1.638(6) . ?
Si12 C64 1.858(10) . ?
Si13 O16 1.619(7) . ?
Si13 O18 1.628(7) . ?
Si13 O17 1.630(7) . ?
Si13 C70 1.864(10) . ?
Si14 O17 1.611(7) . ?
Si14 O23 1.622(7) . ?
Si14 O20 1.633(6) . ?
Si14 C76 1.825(9) . ?
Si15 O21 1.615(6) . ?
Si15 O20 1.635(6) . ?
Si15 O19 1.641(6) . ?
Si15 C82 1.857(9) . ?
Si16 O22 1.634(7) . ?
Si16 C90 1.851(14) . ?
Si16 C88 1.856(13) . ?
Si16 C89 1.859(16) . ?
C46 C51 1.541(14) . ?
C46 C47 1.547(13) . ?
C47 C48 1.538(13) . ?
C48 C49 1.533(14) . ?
C49 C50 1.531(14) . ?
C50 C51 1.553(13) . ?
C52 C57 1.545(13) . ?
C52 C53 1.547(13) . ?
C53 C54 1.534(15) . ?
C54 C55 1.523(18) . ?
C55 C56 1.584(19) . ?
C56 C57 1.508(15) . ?
C58 C63 1.532(13) . ?
C58 C59 1.548(13) . ?
C59 C60 1.543(14) . ?
C60 C61 1.508(16) . ?
C61 C62 1.512(15) . ?
C62 C63 1.529(14) . ?
C64 C65 1.520(13) . ?
C64 C69 1.542(13) . ?
C65 C66 1.523(14) . ?
C66 C67 1.522(15) . ?
C67 C68 1.540(15) . ?
C68 C69 1.541(14) . ?
C70 C75 1.448(15) . ?
C70 C71 1.549(15) . ?
C71 C72 1.549(17) . ?
C72 C73 1.384(19) . ?
C73 C74 1.529(19) . ?
C74 C75 1.572(17) . ?
C76 C81 1.537(13) . ?
C76 C77 1.541(14) . ?
C77 C78 1.556(14) . ?
C78 C79 1.506(16) . ?
C79 C80 1.531(16) . ?
C80 C81 1.534(13) . ?
C82 C83 1.532(12) . ?
C82 C87 1.539(12) . ?
C83 C84 1.531(13) . ?
C84 C85 1.546(14) . ?
C85 C86 1.545(15) . ?
C86 C87 1.505(13) . ?
Al O4 1.726(6) . ?
Al O2 1.733(6) . ?
Al O3 1.753(6) . ?
Al O1 1.790(6) . ?
N100 C105 1.483(13) . ?
N100 C101 1.492(12) . ?
N100 C103 1.517(12) . ?
C101 C102 1.508(15) . ?
C103 C104 1.497(14) . ?
C105 C106 1.525(16) . ?
C201 C202 1.29(3) . ?
C202 C203 1.47(3) . ?
C203 C204 1.41(3) . ?
C204 C205 1.42(3) . ?
C205 C206 1.53(3) . ?
C301 C302 1.43(4) . ?
C302 C303 1.34(4) . ?
C303 C304 1.32(4) . ?
C304 C305 1.38(4) . ?
C305 C306 1.26(4) . ?
