#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320737.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_4320737
loop_
_publ_author_name
'Miguel-Angel Munoz-Hernandez'
'Timothy S. Keizer'
'Pingrong Wei'
'Sean Parkin'
'David A. Atwood'
_publ_section_title
;
 Reactivity and Derivatization of Five-Coordinate, Chelated Aluminum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6782
_journal_page_last               6787
_journal_paper_doi               10.1021/ic010759r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H65 Al N2 O3 Si'
_chemical_formula_weight         869.17
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2325(11)
_cell_length_b                   14.2271(8)
_cell_length_c                   19.3777(11)
_cell_measurement_temperature    298(2)
_cell_volume                     4997.2(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14703
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.283
_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_restrained_S_obs      1.305
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1472
_refine_ls_wR_factor_obs         0.1410
_reflns_number_observed          4167
_reflns_number_total             4634
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010759r_1.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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               4320737
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Si1 Si 0.29184(4) 0.31724(5) -0.00008(4) 0.0402(3) Uani 1 d . .
Al1 Al 0.18008(4) 0.48899(6) 0.00518(4) 0.0358(3) Uani 1 d . .
N1 N 0.07410(11) 0.44692(15) -0.03863(12) 0.0362(6) Uani 1 d . .
N2 N 0.15627(11) 0.4472(2) 0.09489(12) 0.0386(6) Uani 1 d . .
O1 O 0.16734(9) 0.55935(13) -0.07560(9) 0.0435(5) Uani 1 d . .
O2 O 0.23997(9) 0.57624(13) 0.06176(9) 0.0423(5) Uani 1 d . .
O3 O 0.22772(9) 0.39017(13) -0.00322(9) 0.0448(5) Uani 1 d . .
C1 C 0.1971(2) 0.4645(2) 0.1619(2) 0.0459(8) Uani 1 d . .
H1A H 0.1839(2) 0.4358(2) 0.1989(2) 0.055 Uiso 1 calc R .
C2 C 0.09532(14) 0.3851(2) 0.07939(15) 0.0376(7) Uani 1 d . .
C3 C 0.0797(2) 0.3239(2) 0.1280(2) 0.0476(8) Uani 1 d . .
H3A H 0.1113(2) 0.3220(2) 0.1763(2) 0.057 Uiso 1 calc R .
C4 C 0.0187(2) 0.2659(2) 0.1070(2) 0.0463(8) Uani 1 d . .
C5 C -0.02998(15) 0.2707(2) 0.0340(2) 0.0475(8) Uani 1 d . .
C6 C -0.01302(15) 0.3299(2) -0.0143(2) 0.0461(8) Uani 1 d . .
H6A H -0.04428(15) 0.3316(2) -0.0627(2) 0.055 Uiso 1 calc R .
C7 C 0.04930(13) 0.3875(2) 0.00663(14) 0.0371(7) Uani 1 d . .
C8 C 0.03094(14) 0.4641(2) -0.1055(2) 0.0411(7) Uani 1 d . .
H8A H -0.01613(14) 0.4382(2) -0.1196(2) 0.049 Uiso 1 calc R .
C9 C 0.04883(15) 0.5186(2) -0.15873(14) 0.0412(7) Uani 1 d . .
C10 C -0.0060(2) 0.5278(2) -0.22760(15) 0.0478(8) Uani 1 d . .
H10A H -0.0511(2) 0.4976(2) -0.23633(15) 0.057 Uiso 1 calc R .
C11 C 0.0052(2) 0.5801(2) -0.28217(15) 0.0507(8) Uani 1 d . .
C12 C 0.0755(2) 0.6209(2) -0.2656(2) 0.0528(8) Uani 1 d . .
H12A H 0.0845(2) 0.6550(2) -0.3027(2) 0.063 Uiso 1 calc R .
C13 C 0.1324(2) 0.6153(2) -0.19945(15) 0.0463(8) Uani 1 d . .
C14 C 0.11819(15) 0.5636(2) -0.14226(15) 0.0407(7) Uani 1 d . .
C15 C -0.0540(2) 0.5985(2) -0.3569(2) 0.0598(9) Uani 1 d . .
C16 C -0.0241(2) 0.5702(3) -0.4184(2) 0.0813(11) Uani 1 d . .
H16A H 0.0207(2) 0.6040(3) -0.4126(2) 0.122 Uiso 1 calc R .
H16B H -0.0600(2) 0.5851(3) -0.4650(2) 0.122 Uiso 1 calc R .
H16C H -0.0143(2) 0.5039(3) -0.4157(2) 0.122 Uiso 1 calc R .
C17 C -0.1249(2) 0.5443(3) -0.3669(2) 0.0838(12) Uani 1 d . .
H17A H -0.1600(2) 0.5581(3) -0.4142(2) 0.126 Uiso 1 calc R .
H17B H -0.1448(2) 0.5625(3) -0.3296(2) 0.126 Uiso 1 calc R .
H17C H -0.1146(2) 0.4781(3) -0.3632(2) 0.126 Uiso 1 calc R .
C18 C -0.0717(2) 0.7045(3) -0.3635(2) 0.0906(13) Uani 1 d . .
H18A H -0.0273(2) 0.7394(3) -0.3572(2) 0.136 Uiso 1 calc R .
H18B H -0.0920(2) 0.7226(3) -0.3265(2) 0.136 Uiso 1 calc R .
H18C H -0.1068(2) 0.7175(3) -0.4110(2) 0.136 Uiso 1 calc R .
C19 C 0.2069(2) 0.6624(2) -0.1885(2) 0.0531(8) Uani 1 d . .
C20 C 0.2099(2) 0.7112(3) -0.2580(2) 0.0903(13) Uani 1 d . .
H20A H 0.1717(2) 0.7577(3) -0.2732(2) 0.136 Uiso 1 calc R .
H20B H 0.2029(2) 0.6655(3) -0.2961(2) 0.136 Uiso 1 calc R .
H20C H 0.2571(2) 0.7408(3) -0.2480(2) 0.136 Uiso 1 calc R .
C21 C 0.2685(2) 0.5891(3) -0.1665(2) 0.0741(10) Uani 1 d . .
H21A H 0.2593(2) 0.5423(3) -0.2041(2) 0.111 Uiso 1 calc R .
H21B H 0.2700(2) 0.5599(3) -0.1214(2) 0.111 Uiso 1 calc R .
H21C H 0.3149(2) 0.6192(3) -0.1602(2) 0.111 Uiso 1 calc R .
C22 C 0.2212(2) 0.7375(2) -0.1288(2) 0.0717(10) Uani 1 d . .
H22A H 0.1823(2) 0.7833(2) -0.1429(2) 0.108 Uiso 1 calc R .
H22B H 0.2675(2) 0.7677(2) -0.1225(2) 0.108 Uiso 1 calc R .
H22C H 0.2226(2) 0.7085(2) -0.0836(2) 0.108 Uiso 1 calc R .
C23 C 0.28001(14) 0.5785(2) 0.13235(15) 0.0390(7) Uani 1 d . .
C24 C 0.34434(15) 0.6367(2) 0.15816(15) 0.0418(7) Uani 1 d . .
C25 C 0.3835(2) 0.6342(2) 0.2332(2) 0.0475(8) Uani 1 d . .
H25A H 0.4259(2) 0.6708(2) 0.2502(2) 0.057 Uiso 1 calc R .
C26 C 0.36397(15) 0.5807(2) 0.28529(15) 0.0459(8) Uani 1 d . .
C27 C 0.3019(2) 0.5273(2) 0.25909(15) 0.0478(8) Uani 1 d . .
H27A H 0.2863(2) 0.4922(2) 0.29169(15) 0.057 Uiso 1 calc R .
C28 C 0.26052(15) 0.5240(2) 0.18369(15) 0.0421(7) Uani 1 d . .
C29 C 0.3682(2) 0.6999(2) 0.10661(15) 0.0505(8) Uani 1 d . .
C30 C 0.3810(2) 0.6415(2) 0.0455(2) 0.0633(9) Uani 1 d . .
H30A H 0.3960(2) 0.6822(2) 0.0135(2) 0.095 Uiso 1 calc R .
H30B H 0.3361(2) 0.6099(2) 0.0181(2) 0.095 Uiso 1 calc R .
H30C H 0.4189(2) 0.5959(2) 0.0666(2) 0.095 Uiso 1 calc R .
C31 C 0.3081(2) 0.7731(2) 0.0737(2) 0.0732(10) Uani 1 d . .
H31A H 0.3226(2) 0.8132(2) 0.0411(2) 0.110 Uiso 1 calc R .
H31B H 0.3012(2) 0.8103(2) 0.1123(2) 0.110 Uiso 1 calc R .
H31C H 0.2628(2) 0.7420(2) 0.0472(2) 0.110 Uiso 1 calc R .
C32 C 0.4401(2) 0.7527(3) 0.1463(2) 0.0991(14) Uani 1 d . .
H32A H 0.4531(2) 0.7914(3) 0.1119(2) 0.149 Uiso 1 calc R .
H32B H 0.4788(2) 0.7082(3) 0.1677(2) 0.149 Uiso 1 calc R .
H32C H 0.4333(2) 0.7915(3) 0.1841(2) 0.149 Uiso 1 calc R .
C33 C 0.4134(2) 0.5811(2) 0.36581(15) 0.0552(8) Uani 1 d . .
C34 C 0.4394(2) 0.6802(2) 0.3924(2) 0.0746(10) Uani 1 d . .
H34A H 0.3974(2) 0.7194(2) 0.3874(2) 0.112 Uiso 1 calc R .
H34B H 0.4671(2) 0.7055(2) 0.3636(2) 0.112 Uiso 1 calc R .
H34C H 0.4701(2) 0.6779(2) 0.4429(2) 0.112 Uiso 1 calc R .
C35 C 0.4802(2) 0.5196(3) 0.3741(2) 0.0841(12) Uani 1 d . .
H35A H 0.4642(2) 0.4571(3) 0.3575(2) 0.126 Uiso 1 calc R .
H35B H 0.5108(2) 0.5177(3) 0.4247(2) 0.126 Uiso 1 calc R .
H35C H 0.5078(2) 0.5451(3) 0.3454(2) 0.126 Uiso 1 calc R .
C36 C 0.3718(2) 0.5434(3) 0.4153(2) 0.0794(11) Uani 1 d . .
H36A H 0.3295(2) 0.5823(3) 0.4101(2) 0.119 Uiso 1 calc R .
H36B H 0.4038(2) 0.5443(3) 0.4654(2) 0.119 Uiso 1 calc R .
H36C H 0.3559(2) 0.4802(3) 0.4013(2) 0.119 Uiso 1 calc R .
C37 C 0.2737(2) 0.2042(2) 0.04115(15) 0.0466(8) Uani 1 d . .
C38 C 0.2092(2) 0.1891(2) 0.05622(14) 0.0498(8) Uani 1 d . .
H38A H 0.1741(2) 0.2368(2) 0.04623(14) 0.060 Uiso 1 calc R .
C39 C 0.1951(2) 0.1055(3) 0.0857(2) 0.0624(9) Uani 1 d . .
H39A H 0.1514(2) 0.0979(3) 0.0958(2) 0.075 Uiso 1 calc R .
C40 C 0.2454(2) 0.0344(3) 0.0999(2) 0.0841(12) Uani 1 d . .
H40A H 0.2361(2) -0.0221(3) 0.1193(2) 0.101 Uiso 1 calc R .
C41 C 0.3090(3) 0.0465(3) 0.0855(3) 0.1056(15) Uani 1 d . .
H41A H 0.3430(3) -0.0023(3) 0.0943(3) 0.127 Uiso 1 calc R .
C42 C 0.3238(2) 0.1312(2) 0.0577(2) 0.0833(12) Uani 1 d . .
H42A H 0.3686(2) 0.1389(2) 0.0499(2) 0.100 Uiso 1 calc R .
C43 C 0.2917(2) 0.2959(2) -0.09550(15) 0.0453(8) Uani 1 d . .
C44 C 0.3445(2) 0.2417(2) -0.1125(2) 0.0647(9) Uani 1 d . .
H44A H 0.3821(2) 0.2137(2) -0.0746(2) 0.078 Uiso 1 calc R .
C45 C 0.3426(2) 0.2284(3) -0.1834(2) 0.0795(11) Uani 1 d . .
H45A H 0.3785(2) 0.1923(3) -0.1931(2) 0.095 Uiso 1 calc R .
C46 C 0.2868(2) 0.2693(3) -0.2403(2) 0.0816(11) Uani 1 d . .
H46A H 0.2851(2) 0.2608(3) -0.2884(2) 0.098 Uiso 1 calc R .
C47 C 0.2349(2) 0.3216(3) -0.2257(2) 0.0773(11) Uani 1 d . .
H47A H 0.1973(2) 0.3488(3) -0.2640(2) 0.093 Uiso 1 calc R .
C48 C 0.2368(2) 0.3353(2) -0.1539(2) 0.0605(9) Uani 1 d . .
H48A H 0.2005(2) 0.3718(2) -0.1451(2) 0.073 Uiso 1 calc R .
C49 C 0.38450(14) 0.3615(2) 0.05945(14) 0.0414(7) Uani 1 d . .
C50 C 0.3965(2) 0.3735(2) 0.1335(2) 0.0584(9) Uani 1 d . .
H50A H 0.3595(2) 0.3566(2) 0.1521(2) 0.070 Uiso 1 calc R .
C51 C 0.4622(2) 0.4102(3) 0.1809(2) 0.0699(10) Uani 1 d . .
H51A H 0.4686(2) 0.4177(3) 0.2303(2) 0.084 Uiso 1 calc R .
C52 C 0.5171(2) 0.4352(2) 0.1547(2) 0.0682(10) Uani 1 d . .
H52A H 0.5610(2) 0.4602(2) 0.1860(2) 0.082 Uiso 1 calc R .
C53 C 0.5074(2) 0.4233(2) 0.0820(2) 0.0652(9) Uani 1 d . .
H53A H 0.5451(2) 0.4392(2) 0.0641(2) 0.078 Uiso 1 calc R .
C54 C 0.4417(2) 0.3877(2) 0.0350(2) 0.0516(8) Uani 1 d . .
H54A H 0.4357(2) 0.3811(2) -0.0144(2) 0.062 Uiso 1 calc R .
C55 C 0.0039(2) 0.2006(2) 0.1614(2) 0.0696(10) Uani 1 d . .
H55A H -0.0404(2) 0.1656(2) 0.1379(2) 0.104 Uiso 1 calc R .
H55B H -0.0020(2) 0.2365(2) 0.2011(2) 0.104 Uiso 1 calc R .
H55C H 0.0445(2) 0.1580(2) 0.1800(2) 0.104 Uiso 1 calc R .
C56 C -0.0978(2) 0.2095(3) 0.0076(2) 0.0739(11) Uani 1 d . .
H56A H -0.1016(2) 0.1726(3) 0.0477(2) 0.111 Uiso 1 calc R .
H56B H -0.0941(2) 0.1685(3) -0.0304(2) 0.111 Uiso 1 calc R .
H56C H -0.1408(2) 0.2484(3) -0.0112(2) 0.111 Uiso 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
O3 Si1 C43 108.78(11) . . ?
O3 Si1 C49 111.57(11) . . ?
C43 Si1 C49 110.37(12) . . ?
O3 Si1 C37 108.74(12) . . ?
C43 Si1 C37 109.97(13) . . ?
C49 Si1 C37 107.39(12) . . ?
O3 Al1 O2 111.75(9) . . ?
O3 Al1 O1 107.12(9) . . ?
O2 Al1 O1 91.12(9) . . ?
O3 Al1 N1 102.32(9) . . ?
O2 Al1 N1 144.38(9) . . ?
O1 Al1 N1 88.54(9) . . ?
O3 Al1 N2 96.99(9) . . ?
O2 Al1 N2 87.82(9) . . ?
O1 Al1 N2 154.38(9) . . ?
N1 Al1 N2 77.77(9) . . ?
C8 N1 C7 119.6(2) . . ?
C8 N1 Al1 125.4(2) . . ?
C7 N1 Al1 114.8(2) . . ?
C1 N2 C2 120.8(2) . . ?
C1 N2 Al1 124.6(2) . . ?
C2 N2 Al1 114.1(2) . . ?
C14 O1 Al1 135.9(2) . . ?
C23 O2 Al1 132.7(2) . . ?
Si1 O3 Al1 163.53(13) . . ?
N2 C1 C28 125.4(3) . . ?
C3 C2 C7 119.6(2) . . ?
C3 C2 N2 126.8(2) . . ?
C7 C2 N2 113.6(2) . . ?
C4 C3 C2 122.0(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C55 120.3(3) . . ?
C5 C4 C55 121.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C56 119.9(3) . . ?
C4 C5 C56 121.3(3) . . ?
C5 C6 C7 122.5(3) . . ?
C2 C7 C6 118.3(2) . . ?
C2 C7 N1 114.3(2) . . ?
C6 C7 N1 127.4(2) . . ?
N1 C8 C9 126.5(2) . . ?
C10 C9 C14 121.6(3) . . ?
C10 C9 C8 117.0(3) . . ?
C14 C9 C8 121.4(2) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 115.8(3) . . ?
C10 C11 C15 124.2(3) . . ?
C12 C11 C15 119.9(3) . . ?
C13 C12 C11 126.3(3) . . ?
C12 C13 C14 116.8(3) . . ?
C12 C13 C19 121.2(3) . . ?
C14 C13 C19 122.0(2) . . ?
O1 C14 C9 120.7(2) . . ?
O1 C14 C13 121.4(2) . . ?
C9 C14 C13 117.9(2) . . ?
C17 C15 C11 112.6(3) . . ?
C17 C15 C16 108.6(3) . . ?
C11 C15 C16 109.5(3) . . ?
C17 C15 C18 108.8(3) . . ?
C11 C15 C18 108.6(3) . . ?
C16 C15 C18 108.7(3) . . ?
C21 C19 C22 109.8(3) . . ?
C21 C19 C13 110.0(2) . . ?
C22 C19 C13 109.5(2) . . ?
C21 C19 C20 107.5(3) . . ?
C22 C19 C20 107.4(3) . . ?
C13 C19 C20 112.6(2) . . ?
O2 C23 C28 121.0(2) . . ?
O2 C23 C24 120.6(2) . . ?
C28 C23 C24 118.3(2) . . ?
C25 C24 C23 116.8(3) . . ?
C25 C24 C29 121.4(2) . . ?
C23 C24 C29 121.7(2) . . ?
C24 C25 C26 125.3(3) . . ?
C27 C26 C25 116.3(2) . . ?
C27 C26 C33 123.4(3) . . ?
C25 C26 C33 120.2(3) . . ?
C26 C27 C28 121.6(3) . . ?
C23 C28 C27 121.5(3) . . ?
C23 C28 C1 121.4(2) . . ?
C27 C28 C1 117.1(3) . . ?
C24 C29 C31 108.9(2) . . ?
C24 C29 C30 110.4(2) . . ?
C31 C29 C30 110.0(2) . . ?
C24 C29 C32 112.2(2) . . ?
C31 C29 C32 107.7(3) . . ?
C30 C29 C32 107.5(3) . . ?
C35 C33 C34 109.1(3) . . ?
C35 C33 C26 108.7(3) . . ?
C34 C33 C26 111.7(3) . . ?
C35 C33 C36 109.4(3) . . ?
C34 C33 C36 107.0(3) . . ?
C26 C33 C36 111.0(2) . . ?
C42 C37 C38 116.2(3) . . ?
C42 C37 Si1 121.9(2) . . ?
C38 C37 Si1 122.0(2) . . ?
C37 C38 C39 122.2(3) . . ?
C40 C39 C38 119.8(3) . . ?
C41 C40 C39 119.6(3) . . ?
C40 C41 C42 120.5(4) . . ?
C37 C42 C41 121.7(3) . . ?
C48 C43 C44 116.6(3) . . ?
C48 C43 Si1 119.4(2) . . ?
C44 C43 Si1 124.1(2) . . ?
C45 C44 C43 122.1(3) . . ?
C44 C45 C46 119.5(3) . . ?
C47 C46 C45 119.8(3) . . ?
C46 C47 C48 120.8(3) . . ?
C43 C48 C47 121.3(3) . . ?
C54 C49 C50 116.4(3) . . ?
C54 C49 Si1 125.4(2) . . ?
C50 C49 Si1 118.2(2) . . ?
C49 C50 C51 121.9(3) . . ?
C52 C51 C50 119.9(3) . . ?
C51 C52 C53 119.7(3) . . ?
C52 C53 C54 120.2(3) . . ?
C53 C54 C49 121.9(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 O3 1.597(2) . ?
Si1 C43 1.873(3) . ?
Si1 C49 1.878(3) . ?
Si1 C37 1.880(3) . ?
Al1 O3 1.715(2) . ?
Al1 O2 1.796(2) . ?
Al1 O1 1.804(2) . ?
Al1 N1 2.019(2) . ?
Al1 N2 2.029(2) . ?
N1 C8 1.307(3) . ?
N1 C7 1.411(3) . ?
N2 C1 1.297(3) . ?
N2 C2 1.417(3) . ?
O1 C14 1.323(3) . ?
O2 C23 1.327(3) . ?
C1 C28 1.428(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.413(4) . ?
C4 C55 1.502(4) . ?
C5 C6 1.377(4) . ?
C5 C56 1.508(4) . ?
C6 C7 1.395(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.404(4) . ?
C9 C14 1.417(4) . ?
C10 C11 1.368(4) . ?
C11 C12 1.407(4) . ?
C11 C15 1.536(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.431(4) . ?
C13 C19 1.531(4) . ?
C15 C17 1.521(4) . ?
C15 C16 1.541(5) . ?
C15 C18 1.542(5) . ?
C19 C21 1.527(4) . ?
C19 C22 1.530(4) . ?
C19 C20 1.533(4) . ?
C23 C28 1.407(4) . ?
C23 C24 1.433(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.524(4) . ?
C25 C26 1.412(4) . ?
C26 C27 1.362(4) . ?
C26 C33 1.532(4) . ?
C27 C28 1.411(4) . ?
C29 C31 1.528(4) . ?
C29 C30 1.533(4) . ?
C29 C32 1.535(4) . ?
C33 C35 1.518(4) . ?
C33 C34 1.527(4) . ?
C33 C36 1.537(5) . ?
C37 C42 1.380(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.364(5) . ?
C40 C41 1.353(5) . ?
C41 C42 1.387(5) . ?
C43 C48 1.383(4) . ?
C43 C44 1.398(4) . ?
C44 C45 1.376(4) . ?
C45 C46 1.383(5) . ?
C46 C47 1.349(5) . ?
C47 C48 1.392(4) . ?
C49 C54 1.386(4) . ?
C49 C50 1.387(4) . ?
C50 C51 1.391(4) . ?
C51 C52 1.364(5) . ?
C52 C53 1.368(5) . ?
C53 C54 1.383(4) . ?
