#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:29:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178567 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/76/4067643.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_4067643
loop_
_publ_author_name
'Uhl, Werner'
'Hepp, Alexander'
'Westenberg, Hauke'
'Zemke, Sarina'
'Würthwein, Ernst-Ulrich'
'Hellmann, Johannes'
_publ_section_title
;
 Hydroalumination and Hydrogallation of
 1,2-Bis(trimethylsilylethynyl)benzene: Formation of Molecular Capsules
 and C−C Bond Activation
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1406
_journal_paper_doi               10.1021/om901058a
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C80 H110 Al2 F8 N2 Si6'
_chemical_formula_weight         1474.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.474(6)
_cell_length_b                   15.050(3)
_cell_length_c                   19.347(4)
_cell_measurement_reflns_used    20065
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.505
_cell_measurement_theta_min      1.74
_cell_volume                     8489(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20671
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         11518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                5205
_reflns_number_total             11518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901058a_si_001.cif
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al -0.04593(3) 0.25010(7) 0.10361(6) 0.0305(2) Uani 1 1 d .
Si1 Si 0.06225(4) 0.20153(7) 0.05577(6) 0.0376(2) Uani 1 1 d .
C111 C 0.04283(17) 0.0832(3) 0.0459(3) 0.0571(12) Uani 1 1 d .
H11A H 0.0478 0.0544 0.0906 0.068 Uiso 1 1 calc R
H11B H 0.0599 0.0531 0.0144 0.068 Uiso 1 1 calc R
H11C H 0.0108 0.0815 0.0276 0.068 Uiso 1 1 calc R
C112 C 0.0671(2) 0.2457(3) -0.0333(3) 0.0629(13) Uani 1 1 d .
H11D H 0.0844 0.2048 -0.0572 0.076 Uiso 1 1 calc R
H11E H 0.0824 0.3021 -0.0291 0.076 Uiso 1 1 calc R
H11F H 0.0370 0.2527 -0.0594 0.076 Uiso 1 1 calc R
C113 C 0.12232(16) 0.1935(4) 0.1045(3) 0.0750(16) Uani 1 1 d .
H11G H 0.1211 0.1832 0.1532 0.090 Uiso 1 1 calc R
H11H H 0.1384 0.2479 0.0991 0.090 Uiso 1 1 calc R
H11I H 0.1381 0.1451 0.0860 0.090 Uiso 1 1 calc R
C11 C 0.02131(12) 0.2683(2) 0.10088(19) 0.0314(7) Uani 1 1 d .
C12 C 0.03712(12) 0.3323(2) 0.14696(19) 0.0325(7) Uani 1 1 d .
H12 H 0.0147 0.3571 0.1728 0.039 Uiso 1 1 calc R
Si2 Si -0.11601(4) 0.07550(7) 0.14944(6) 0.0419(3) Uani 1 1 d .
C211 C -0.11751(19) 0.0082(4) 0.2311(3) 0.0776(17) Uani 1 1 d .
H21A H -0.1049 -0.0496 0.2253 0.093 Uiso 1 1 calc R
H21B H -0.1487 0.0024 0.2396 0.093 Uiso 1 1 calc R
H21C H -0.0997 0.0376 0.2700 0.093 Uiso 1 1 calc R
C212 C -0.16281(16) 0.1591(3) 0.1512(4) 0.0708(15) Uani 1 1 d .
H21D H -0.1630 0.1996 0.1128 0.085 Uiso 1 1 calc R
H21E H -0.1576 0.1915 0.1944 0.085 Uiso 1 1 calc R
H21F H -0.1918 0.1291 0.1473 0.085 Uiso 1 1 calc R
C213 C -0.13500(18) -0.0007(3) 0.0748(3) 0.0674(14) Uani 1 1 d .
H21G H -0.1392 0.0326 0.0320 0.081 Uiso 1 1 calc R
H21H H -0.1635 -0.0282 0.0812 0.081 Uiso 1 1 calc R
H21I H -0.1121 -0.0457 0.0727 0.081 Uiso 1 1 calc R
C21 C -0.05948(12) 0.1307(2) 0.14334(19) 0.0326(7) Uani 1 1 d .
C22 C -0.01992(12) 0.0967(2) 0.17735(19) 0.0330(7) Uani 1 1 d .
H22 H 0.0065 0.1339 0.1769 0.040 Uiso 1 1 calc R
C23 C -0.01061(12) 0.0109(2) 0.2154(2) 0.0356(8) Uani 1 1 d .
C24 C -0.01992(16) -0.0704(3) 0.1808(2) 0.0471(10) Uani 1 1 d .
H24 H -0.0334 -0.0708 0.1325 0.057 Uiso 1 1 calc R
C25 C -0.00992(18) -0.1496(3) 0.2153(2) 0.0568(12) Uani 1 1 d .
H25 H -0.0167 -0.2048 0.1911 0.068 Uiso 1 1 calc R
Si3 Si -0.07509(4) 0.47316(6) 0.13404(6) 0.0370(2) Uani 1 1 d .
C311 C -0.06687(18) 0.5452(3) 0.2142(3) 0.0586(12) Uani 1 1 d .
H31A H -0.0949 0.5476 0.2338 0.070 Uiso 1 1 calc R
H31B H -0.0585 0.6041 0.2018 0.070 Uiso 1 1 calc R
H31C H -0.0430 0.5208 0.2480 0.070 Uiso 1 1 calc R
C312 C -0.02710(16) 0.5076(3) 0.0855(3) 0.0526(11) Uani 1 1 d .
H31D H 0.0006 0.5146 0.1180 0.063 Uiso 1 1 calc R
H31E H -0.0348 0.5629 0.0620 0.063 Uiso 1 1 calc R
H31F H -0.0226 0.4628 0.0519 0.063 Uiso 1 1 calc R
C313 C -0.13091(16) 0.5055(3) 0.0795(3) 0.0608(13) Uani 1 1 d .
H31G H -0.1357 0.4698 0.0380 0.073 Uiso 1 1 calc R
H31H H -0.1298 0.5671 0.0669 0.073 Uiso 1 1 calc R
H31I H -0.1556 0.4962 0.1059 0.073 Uiso 1 1 calc R
C31 C -0.07295(11) 0.3504(2) 0.15302(19) 0.0320(7) Uani 1 1 d .
C32 C -0.08531(11) 0.3198(2) 0.21305(19) 0.0324(7) Uani 1 1 d .
H32 H -0.0792 0.2579 0.2223 0.039 Uiso 1 1 calc R
C33 C -0.10688(12) 0.3671(2) 0.26659(19) 0.0335(7) Uani 1 1 d .
C34 C -0.08403(12) 0.3704(2) 0.33604(19) 0.0332(7) Uani 1 1 d .
C35 C -0.10455(14) 0.4161(3) 0.3858(2) 0.0423(9) Uani 1 1 d .
H35 H -0.0886 0.4210 0.4327 0.051 Uiso 1 1 calc R
C36 C -0.14729(15) 0.4546(3) 0.3695(2) 0.0500(10) Uani 1 1 d .
H36 H -0.1607 0.4860 0.4047 0.060 Uiso 1 1 calc R
C37 C -0.17073(14) 0.4480(3) 0.3024(3) 0.0507(11) Uani 1 1 d .
H37 H -0.2008 0.4733 0.2912 0.061 Uiso 1 1 calc R
C38 C -0.15060(13) 0.4047(3) 0.2512(2) 0.0441(9) Uani 1 1 d .
H38 H -0.1669 0.4006 0.2046 0.053 Uiso 1 1 calc R
N1 N -0.07823(11) 0.2520(2) 0.00128(17) 0.0414(7) Uani 1 1 d .
C1 C -0.0639(2) 0.3313(3) -0.0362(3) 0.0668(13) Uani 1 1 d .
H1A H -0.0759 0.3269 -0.0850 0.080 Uiso 1 1 calc R
H1B H -0.0310 0.3340 -0.0307 0.080 Uiso 1 1 calc R
H1C H -0.0755 0.3841 -0.0172 0.080 Uiso 1 1 calc R
C2 C -0.12882(17) 0.2567(4) -0.0012(3) 0.0687(14) Uani 1 1 d .
H2A H -0.1362 0.3017 0.0305 0.082 Uiso 1 1 calc R
H2B H -0.1401 0.2003 0.0121 0.082 Uiso 1 1 calc R
H2C H -0.1429 0.2712 -0.0478 0.082 Uiso 1 1 calc R
C3 C -0.0667(2) 0.1698(3) -0.0357(3) 0.0637(13) Uani 1 1 d .
H3A H -0.0722 0.1196 -0.0075 0.076 Uiso 1 1 calc R
H3B H -0.0345 0.1709 -0.0385 0.076 Uiso 1 1 calc R
C4 C -0.0922(3) 0.1553(5) -0.1080(4) 0.107(2) Uani 1 1 d .
H4A H -0.1236 0.1415 -0.1053 0.128 Uiso 1 1 calc R
H4B H -0.0784 0.1068 -0.1297 0.128 Uiso 1 1 calc R
H4C H -0.0906 0.2082 -0.1353 0.128 Uiso 1 1 calc R
C011 C 0.1786(10) 0.7144(19) 0.2684(15) 0.296(5) Uani 1 1 d .
F11 F 0.1490(4) 0.6790(5) 0.2173(6) 0.249(4) Uani 1 1 d .
C012 C 0.2219(5) 0.7070(7) 0.2537(7) 0.137(3) Uani 1 1 d .
F12 F 0.2253(4) 0.6714(9) 0.1946(7) 0.296(5) Uani 1 1 d .
C013 C 0.2552(4) 0.7428(6) 0.2950(6) 0.137(3) Uani 1 1 d .
H013 H 0.2860 0.7432 0.2844 0.164 Uiso 1 1 calc R
C014 C 0.2443(4) 0.7799(6) 0.3541(8) 0.164(3) Uani 1 1 d .
H014 H 0.2683 0.8072 0.3861 0.196 Uiso 1 1 calc R
C015 C 0.1979(4) 0.7802(6) 0.3717(8) 0.164(3) Uani 1 1 d .
H015 H 0.1907 0.8046 0.4146 0.196 Uiso 1 1 calc R
C016 C 0.1643(3) 0.7418(8) 0.3206(7) 0.144(3) Uani 1 1 d .
H016 H 0.1326 0.7375 0.3266 0.173 Uiso 1 1 calc R
C021 C -0.2490(3) -0.0089(9) 0.4739(8) 0.144(3) Uani 1 1 d .
F21 F -0.26020(18) 0.0233(5) 0.5336(4) 0.185(3) Uani 1 1 d .
C022 C -0.2341(4) 0.0431(12) 0.4263(8) 0.185(3) Uani 1 1 d .
H022 H -0.2313 0.1060 0.4338 0.222 Uiso 1 1 calc R
C023 C -0.2235(6) 0.0084(10) 0.3709(11) 0.249(4) Uani 1 1 d .
H023 H -0.2133 0.0464 0.3365 0.299 Uiso 1 1 calc R
C024 C -0.2263(2) -0.0817(7) 0.3586(5) 0.119(2) Uani 1 1 d .
H024 H -0.2170 -0.1051 0.3167 0.143 Uiso 1 1 calc R
C025 C -0.2419(3) -0.1377(6) 0.4047(6) 0.114(3) Uani 1 1 d .
H025 H -0.2447 -0.2004 0.3961 0.136 Uiso 1 1 calc R
C026 C -0.2533(3) -0.1002(8) 0.4640(6) 0.119(2) Uani 1 1 d .
F22 F -0.2702(2) -0.1433(6) 0.5139(5) 0.219(4) Uani 1 1 d .
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'
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'
F F 0.0171 0.0103 '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
C11 Al1 C31 111.77(14) . .
C11 Al1 C21 112.52(14) . .
C31 Al1 C21 111.88(14) . .
C11 Al1 N1 106.86(14) . .
C31 Al1 N1 106.62(15) . .
C21 Al1 N1 106.75(15) . .
C111 Si1 C112 107.9(2) . .
C111 Si1 C11 110.39(17) . .
C112 Si1 C11 112.26(19) . .
C111 Si1 C113 103.9(2) . .
C112 Si1 C113 106.9(3) . .
C11 Si1 C113 115.0(2) . .
Si1 C111 H11A 109.5 . .
Si1 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
Si1 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
Si1 C112 H11D 109.5 . .
Si1 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
Si1 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
Si1 C113 H11G 109.5 . .
Si1 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
Si1 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C12 C11 Si1 120.4(3) . .
C12 C11 Al1 109.1(2) . .
Si1 C11 Al1 129.92(18) . .
C11 C12 C34 129.9(3) . 2
C11 C12 H12 115.1 . .
C34 C12 H12 115.1 2 .
C213 Si2 C212 106.8(3) . .
C213 Si2 C21 113.0(2) . .
C212 Si2 C21 111.49(19) . .
C213 Si2 C211 106.1(3) . .
C212 Si2 C211 103.8(3) . .
C21 Si2 C211 114.9(2) . .
Si2 C211 H21A 109.5 . .
Si2 C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
Si2 C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
Si2 C212 H21D 109.5 . .
Si2 C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
Si2 C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
Si2 C213 H21G 109.5 . .
Si2 C213 H21H 109.5 . .
H21G C213 H21H 109.5 . .
Si2 C213 H21I 109.5 . .
H21G C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C22 C21 Si2 120.7(3) . .
C22 C21 Al1 108.5(2) . .
Si2 C21 Al1 130.1(2) . .
C21 C22 C23 130.6(3) . .
C21 C22 H22 114.7 . .
C23 C22 H22 114.7 . .
C23 C23 C24 119.2(2) 2 .
C23 C23 C22 119.9(2) 2 .
C24 C23 C22 120.7(3) . .
C25 C24 C23 120.7(4) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C25 120.0(3) . 2
C24 C25 H25 120.0 . .
C25 C25 H25 120.0 2 .
C311 Si3 C312 103.8(2) . .
C311 Si3 C31 114.1(2) . .
C312 Si3 C31 111.17(17) . .
C311 Si3 C313 108.0(2) . .
C312 Si3 C313 108.0(2) . .
C31 Si3 C313 111.37(19) . .
Si3 C311 H31A 109.5 . .
Si3 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
Si3 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
Si3 C312 H31D 109.5 . .
Si3 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
Si3 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
Si3 C313 H31G 109.5 . .
Si3 C313 H31H 109.5 . .
H31G C313 H31H 109.5 . .
Si3 C313 H31I 109.5 . .
H31G C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
C32 C31 Si3 119.9(3) . .
C32 C31 Al1 109.2(2) . .
Si3 C31 Al1 130.36(19) . .
C31 C32 C33 129.7(3) . .
C31 C32 H32 115.2 . .
C33 C32 H32 115.2 . .
C38 C33 C34 118.9(3) . .
C38 C33 C32 121.6(4) . .
C34 C33 C32 119.4(3) . .
C35 C34 C33 118.7(3) . .
C35 C34 C12 121.4(4) . 2
C33 C34 C12 119.6(3) . 2
C36 C35 C34 121.6(4) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C35 C36 C37 119.9(4) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C38 119.8(4) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C37 C38 C33 121.0(4) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C2 N1 C1 107.5(4) . .
C2 N1 C3 108.8(4) . .
C1 N1 C3 109.3(4) . .
C2 N1 Al1 110.5(3) . .
C1 N1 Al1 110.7(3) . .
C3 N1 Al1 110.0(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 116.7(5) . .
N1 C3 H3A 108.1 . .
C4 C3 H3A 108.1 . .
N1 C3 H3B 108.1 . .
C4 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C016 C011 F11 119(3) . .
C016 C011 C012 131(2) . .
F11 C011 C012 110(2) . .
F12 C012 C013 125.3(15) . .
F12 C012 C011 114.9(18) . .
C013 C012 C011 119.4(18) . .
C012 C013 C014 116.3(13) . .
C012 C013 H013 121.9 . .
C014 C013 H013 121.9 . .
C013 C014 C015 123.1(13) . .
C013 C014 H014 118.5 . .
C015 C014 H014 118.5 . .
C016 C015 C014 114.9(12) . .
C016 C015 H015 122.5 . .
C014 C015 H015 122.5 . .
C011 C016 C015 115.1(16) . .
C011 C016 H016 122.5 . .
C015 C016 H016 122.5 . .
C022 C021 F21 122.1(13) . .
C022 C021 C026 121.1(13) . .
F21 C021 C026 116.7(14) . .
C023 C022 C021 119.2(17) . .
C023 C022 H022 120.4 . .
C021 C022 H022 120.4 . .
C022 C023 C024 122.4(16) . .
C022 C023 H023 118.8 . .
C024 C023 H023 118.8 . .
C025 C024 C023 121.0(13) . .
C025 C024 H024 119.5 . .
C023 C024 H024 119.5 . .
C024 C025 C026 116.4(9) . .
C024 C025 H025 121.8 . .
C026 C025 H025 121.8 . .
F22 C026 C025 125.3(12) . .
F22 C026 C021 114.8(13) . .
C025 C026 C021 119.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C11 2.009(4) .
Al1 C31 2.013(4) .
Al1 C21 2.017(4) .
Al1 N1 2.067(3) .
Si1 C111 1.871(4) .
Si1 C112 1.872(5) .
Si1 C11 1.881(3) .
Si1 C113 1.884(5) .
C111 H11A 0.9599 .
C111 H11B 0.9599 .
C111 H11C 0.9599 .
C112 H11D 0.9599 .
C112 H11E 0.9599 .
C112 H11F 0.9599 .
C113 H11G 0.9599 .
C113 H11H 0.9599 .
C113 H11I 0.9599 .
C11 C12 1.348(5) .
C12 C34 1.488(5) 2
C12 H12 0.9600 .
Si2 C213 1.864(5) .
Si2 C212 1.871(5) .
Si2 C21 1.881(4) .
Si2 C211 1.882(5) .
C211 H21A 0.9599 .
C211 H21B 0.9599 .
C211 H21C 0.9599 .
C212 H21D 0.9599 .
C212 H21E 0.9599 .
C212 H21F 0.9599 .
C213 H21G 0.9599 .
C213 H21H 0.9599 .
C213 H21I 0.9599 .
C21 C22 1.352(5) .
C22 C23 1.491(5) .
C22 H22 0.9600 .
C23 C23 1.393(8) 2
C23 C24 1.402(5) .
C24 C25 1.376(6) .
C24 H24 0.9600 .
C25 C25 1.385(9) 2
C25 H25 0.9600 .
Si3 C311 1.879(5) .
Si3 C312 1.882(4) .
Si3 C31 1.883(4) .
Si3 C313 1.883(5) .
C311 H31A 0.9599 .
C311 H31B 0.9599 .
C311 H31C 0.9599 .
C312 H31D 0.9599 .
C312 H31E 0.9599 .
C312 H31F 0.9599 .
C313 H31G 0.9599 .
C313 H31H 0.9599 .
C313 H31I 0.9599 .
C31 C32 1.348(5) .
C32 C33 1.476(5) .
C32 H32 0.9600 .
C33 C38 1.399(5) .
C33 C34 1.413(5) .
C34 C35 1.392(5) .
C34 C12 1.488(5) 2
C35 C36 1.380(6) .
C35 H35 0.9600 .
C36 C37 1.381(7) .
C36 H36 0.9600 .
C37 C38 1.390(6) .
C37 H37 0.9600 .
C38 H38 0.9600 .
N1 C2 1.486(6) .
N1 C1 1.490(6) .
N1 C3 1.492(6) .
C1 H1A 0.9599 .
C1 H1B 0.9599 .
C1 H1C 0.9599 .
C2 H2A 0.9599 .
C2 H2B 0.9599 .
C2 H2C 0.9599 .
C3 C4 1.504(8) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C4 H4A 0.9599 .
C4 H4B 0.9599 .
C4 H4C 0.9599 .
C011 C016 1.22(3) .
C011 F11 1.33(2) .
C011 C012 1.35(3) .
C012 F12 1.279(14) .
C012 C013 1.289(15) .
C013 C014 1.353(15) .
C013 H013 0.9600 .
C014 C015 1.458(15) .
C014 H014 0.9600 .
C015 C016 1.415(14) .
C015 H015 0.9600 .
C016 H016 0.9600 .
C021 C022 1.332(18) .
C021 F21 1.337(12) .
C021 C026 1.390(14) .
C022 C023 1.27(2) .
C022 H022 0.9600 .
C023 C024 1.377(18) .
C023 H023 0.9600 .
C024 C025 1.356(12) .
C024 H024 0.9600 .
C025 C026 1.364(13) .
C025 H025 0.9600 .
C026 F22 1.322(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C111 Si1 C11 C12 142.5(3) . .
C112 Si1 C11 C12 -97.1(3) . .
C113 Si1 C11 C12 25.4(4) . .
C111 Si1 C11 Al1 -27.3(3) . .
C112 Si1 C11 Al1 93.2(3) . .
C113 Si1 C11 Al1 -144.4(3) . .
C31 Al1 C11 C12 14.8(3) . .
C21 Al1 C11 C12 -112.0(3) . .
N1 Al1 C11 C12 131.1(2) . .
C31 Al1 C11 Si1 -174.5(2) . .
C21 Al1 C11 Si1 58.6(3) . .
N1 Al1 C11 Si1 -58.2(3) . .
Si1 C11 C12 C34 8.9(5) . 2
Al1 C11 C12 C34 -179.3(3) . 2
C213 Si2 C21 C22 -96.0(4) . .
C212 Si2 C21 C22 143.6(3) . .
C211 Si2 C21 C22 25.9(4) . .
C213 Si2 C21 Al1 94.4(3) . .
C212 Si2 C21 Al1 -25.9(4) . .
C211 Si2 C21 Al1 -143.6(3) . .
C11 Al1 C21 C22 16.3(3) . .
C31 Al1 C21 C22 -110.5(3) . .
N1 Al1 C21 C22 133.3(3) . .
C11 Al1 C21 Si2 -173.2(2) . .
C31 Al1 C21 Si2 60.0(3) . .
N1 Al1 C21 Si2 -56.3(3) . .
Si2 C21 C22 C23 8.9(5) . .
Al1 C21 C22 C23 -179.6(3) . .
C21 C22 C23 C23 -124.9(5) . 2
C21 C22 C23 C24 59.8(6) . .
C23 C23 C24 C25 2.4(7) 2 .
C22 C23 C24 C25 177.8(4) . .
C23 C24 C25 C25 -0.5(9) . 2
C311 Si3 C31 C32 28.0(4) . .
C312 Si3 C31 C32 144.9(3) . .
C313 Si3 C31 C32 -94.6(3) . .
C311 Si3 C31 Al1 -142.0(3) . .
C312 Si3 C31 Al1 -25.1(3) . .
C313 Si3 C31 Al1 95.3(3) . .
C11 Al1 C31 C32 -112.8(3) . .
C21 Al1 C31 C32 14.4(3) . .
N1 Al1 C31 C32 130.8(3) . .
C11 Al1 C31 Si3 58.1(3) . .
C21 Al1 C31 Si3 -174.7(2) . .
N1 Al1 C31 Si3 -58.4(3) . .
Si3 C31 C32 C33 8.7(5) . .
Al1 C31 C32 C33 -179.3(3) . .
C31 C32 C33 C38 62.8(5) . .
C31 C32 C33 C34 -120.7(4) . .
C38 C33 C34 C35 -4.1(5) . .
C32 C33 C34 C35 179.3(3) . .
C38 C33 C34 C12 -178.8(3) . 2
C32 C33 C34 C12 4.6(5) . 2
C33 C34 C35 C36 2.8(6) . .
C12 C34 C35 C36 177.4(4) 2 .
C34 C35 C36 C37 0.2(7) . .
C35 C36 C37 C38 -1.8(7) . .
C36 C37 C38 C33 0.4(6) . .
C34 C33 C38 C37 2.6(6) . .
C32 C33 C38 C37 179.1(4) . .
C11 Al1 N1 C2 -168.9(3) . .
C31 Al1 N1 C2 -49.2(3) . .
C21 Al1 N1 C2 70.5(3) . .
C11 Al1 N1 C1 -49.9(3) . .
C31 Al1 N1 C1 69.7(3) . .
C21 Al1 N1 C1 -170.5(3) . .
C11 Al1 N1 C3 70.9(3) . .
C31 Al1 N1 C3 -169.4(3) . .
C21 Al1 N1 C3 -49.7(3) . .
C2 N1 C3 C4 51.3(7) . .
C1 N1 C3 C4 -65.7(6) . .
Al1 N1 C3 C4 172.5(5) . .
C016 C011 C012 F12 177(3) . .
F11 C011 C012 F12 2(3) . .
C016 C011 C012 C013 -10(4) . .
F11 C011 C012 C013 175.4(14) . .
F12 C012 C013 C014 177.6(12) . .
C011 C012 C013 C014 5(2) . .
C012 C013 C014 C015 0.1(17) . .
C013 C014 C015 C016 -2.4(16) . .
F11 C011 C016 C015 -178.6(17) . .
C012 C011 C016 C015 7(4) . .
C014 C015 C016 C011 -1(2) . .
F21 C021 C022 C023 179.3(13) . .
C026 C021 C022 C023 0(2) . .
C021 C022 C023 C024 -1(3) . .
C022 C023 C024 C025 2(2) . .
C023 C024 C025 C026 -1.7(14) . .
C024 C025 C026 F22 178.0(7) . .
C024 C025 C026 C021 0.6(12) . .
C022 C021 C026 F22 -177.4(9) . .
F21 C021 C026 F22 3.2(12) . .
C022 C021 C026 C025 0.3(15) . .
F21 C021 C026 C025 -179.1(7) . .
