# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skoda_DS_subl
_database_code_depnum_ccdc_archive 'CCDC 1437252'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_skoda_DS_subl       
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         18 Report
RESPONSE: These reflections were affected by beam stop and were excluded for the refinement
;

# Added during the CSD deposition process: Monday 16th of November 2015 03:44:06 PM
# end Validation Reply Form


_audit_creation_method           
;
by MiB
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H45 Al N O5 Si4'
_chemical_formula_weight         470.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8823(3)
_cell_length_b                   19.5954(3)
_cell_length_c                   17.8056(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.948(2)
_cell_angle_gamma                90
_cell_volume                     6125.72(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28712
_cell_measurement_theta_min      2.5400
_cell_measurement_theta_max      30.4890

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'

_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_decay_%        0(infinity)

_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72044
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11625
_reflns_number_gt                9324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+3.7918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11625
_refine_ls_number_parameters     673
_refine_ls_number_restraints     957
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1_1 Si 0.13854(4) 0.59587(4) -0.08260(4) 0.04564(19) Uani 1 1 d . U . . .
Si2_1 Si 0.38918(4) 0.54725(3) 0.18249(4) 0.04160(18) Uani 1 1 d . U . . .
Si3_1 Si 0.15072(4) 0.66324(4) 0.18411(4) 0.04201(18) Uani 1 1 d . U . . .
Si4_1 Si 0.38174(4) 0.70284(4) -0.01384(4) 0.04397(19) Uani 1 1 d . U . . .
Al1_1 Al 0.26335(4) 0.62609(3) 0.06907(4) 0.02981(16) Uani 1 1 d . U . . .
O1_1 O 0.19889(10) 0.58993(9) -0.00471(10) 0.0441(4) Uani 1 1 d . U . . .
O2_1 O 0.32011(9) 0.55777(8) 0.10995(9) 0.0368(4) Uani 1 1 d . U . . .
O3_1 O 0.21700(9) 0.66472(8) 0.13488(10) 0.0389(4) Uani 1 1 d . U . . .
O4_1 O 0.31808(10) 0.68915(8) 0.03716(10) 0.0416(4) Uani 1 1 d . U . . .
C1_1 C 0.18750(19) 0.58946(16) -0.16518(17) 0.0582(8) Uani 1 1 d . U . . .
H1A_1 H 0.1498 0.5921 -0.2129 0.087 Uiso 1 1 calc R U . . .
H1B_1 H 0.2146 0.5458 -0.1630 0.087 Uiso 1 1 calc R U . . .
H1C_1 H 0.2239 0.6271 -0.1633 0.087 Uiso 1 1 calc R U . . .
C2_1 C 0.0683(2) 0.5251(3) -0.0887(2) 0.0939(14) Uani 1 1 d . U . . .
H2A_1 H 0.0349 0.5256 -0.1391 0.141 Uiso 1 1 calc R U . . .
H2B_1 H 0.0376 0.5311 -0.0490 0.141 Uiso 1 1 calc R U . . .
H2C_1 H 0.0953 0.4814 -0.0811 0.141 Uiso 1 1 calc R U . . .
C3_1 C 0.0871(3) 0.6785(2) -0.0906(2) 0.0957(14) Uani 1 1 d . U . . .
H3A_1 H 0.0511 0.6804 -0.1394 0.144 Uiso 1 1 calc R U . . .
H3B_1 H 0.1237 0.7160 -0.0880 0.144 Uiso 1 1 calc R U . . .
H3C_1 H 0.0592 0.6828 -0.0484 0.144 Uiso 1 1 calc R U . . .
C4_1 C 0.40530(16) 0.62605(15) 0.24098(18) 0.0542(7) Uani 1 1 d . U . . .
H4A_1 H 0.4453 0.6178 0.2859 0.081 Uiso 1 1 calc R U . . .
H4B_1 H 0.3580 0.6389 0.2576 0.081 Uiso 1 1 calc R U . . .
H4C_1 H 0.4211 0.6630 0.2103 0.081 Uiso 1 1 calc R U . . .
C5_1 C 0.47873(18) 0.5249(2) 0.1490(2) 0.0768(11) Uani 1 1 d . U . . .
H5A_1 H 0.5200 0.5186 0.1933 0.115 Uiso 1 1 calc R U . . .
H5B_1 H 0.4921 0.5619 0.1169 0.115 Uiso 1 1 calc R U . . .
H5C_1 H 0.4712 0.4826 0.1193 0.115 Uiso 1 1 calc R U . . .
C6_1 C 0.3665(3) 0.47545(19) 0.2429(2) 0.0875(12) Uani 1 1 d . U . . .
H6A_1 H 0.4090 0.4686 0.2859 0.131 Uiso 1 1 calc R U . . .
H6B_1 H 0.3584 0.4337 0.2121 0.131 Uiso 1 1 calc R U . . .
H6C_1 H 0.3203 0.4863 0.2625 0.131 Uiso 1 1 calc R U . . .
C7_1 C 0.05968(16) 0.63142(18) 0.1267(2) 0.0646(9) Uani 1 1 d . U . . .
H7A_1 H 0.0217 0.6273 0.1595 0.097 Uiso 1 1 calc R U . . .
H7B_1 H 0.0680 0.5866 0.1052 0.097 Uiso 1 1 calc R U . . .
H7C_1 H 0.0414 0.6635 0.0850 0.097 Uiso 1 1 calc R U . . .
C8_1 C 0.1779(2) 0.6101(2) 0.2713(2) 0.0880(12) Uani 1 1 d . U . . .
H8A_1 H 0.1365 0.6105 0.3004 0.132 Uiso 1 1 calc R U . . .
H8B_1 H 0.2243 0.6286 0.3030 0.132 Uiso 1 1 calc R U . . .
H8C_1 H 0.1872 0.5631 0.2565 0.132 Uiso 1 1 calc R U . . .
C9_1 C 0.13330(18) 0.75115(18) 0.2160(2) 0.0684(9) Uani 1 1 d . U . . .
H9A_1 H 0.0950 0.7498 0.2487 0.103 Uiso 1 1 calc R U . . .
H9B_1 H 0.1148 0.7798 0.1712 0.103 Uiso 1 1 calc R U . . .
H9C_1 H 0.1809 0.7702 0.2449 0.103 Uiso 1 1 calc R U . . .
C10_1 C 0.3460(2) 0.76388(18) -0.09197(19) 0.0701(9) Uani 1 1 d . U . . .
H10A_1 H 0.3829 0.7673 -0.1261 0.105 Uiso 1 1 calc R U . . .
H10B_1 H 0.3392 0.8088 -0.0701 0.105 Uiso 1 1 calc R U . . .
H10C_1 H 0.2971 0.7477 -0.1210 0.105 Uiso 1 1 calc R U . . .
C11_1 C 0.4074(2) 0.62310(18) -0.0602(2) 0.0756(10) Uani 1 1 d . U . . .
H11A_1 H 0.4435 0.6339 -0.0936 0.113 Uiso 1 1 calc R U . . .
H11B_1 H 0.3614 0.6028 -0.0906 0.113 Uiso 1 1 calc R U . . .
H11C_1 H 0.4309 0.5907 -0.0208 0.113 Uiso 1 1 calc R U . . .
C12_1 C 0.4686(2) 0.7384(3) 0.0462(2) 0.0951(14) Uani 1 1 d . U . . .
H12A_1 H 0.5068 0.7471 0.0144 0.143 Uiso 1 1 calc R U . . .
H12B_1 H 0.4890 0.7057 0.0866 0.143 Uiso 1 1 calc R U . . .
H12C_1 H 0.4562 0.7812 0.0694 0.143 Uiso 1 1 calc R U . . .
Si1A_2 Si 0.3605(5) 0.4469(4) 0.5083(4) 0.0376(10) Uani 0.589(11) 1 d D U P A 1
C1A_2 C 0.3507(6) 0.5329(4) 0.4625(6) 0.059(2) Uani 0.589(11) 1 d D U P A 1
H1AA_2 H 0.3023 0.5354 0.4259 0.088 Uiso 0.589(11) 1 calc R U P A 1
H1AB_2 H 0.3930 0.5404 0.4356 0.088 Uiso 0.589(11) 1 calc R U P A 1
H1AC_2 H 0.3516 0.5680 0.5019 0.088 Uiso 0.589(11) 1 calc R U P A 1
C2A_2 C 0.4510(3) 0.4444(5) 0.5799(4) 0.077(3) Uani 0.589(11) 1 d D U P A 1
H2AA_2 H 0.4553 0.4004 0.6065 0.115 Uiso 0.589(11) 1 calc R U P A 1
H2AB_2 H 0.4511 0.4813 0.6171 0.115 Uiso 0.589(11) 1 calc R U P A 1
H2AC_2 H 0.4942 0.4502 0.5539 0.115 Uiso 0.589(11) 1 calc R U P A 1
C3A_2 C 0.3659(4) 0.3793(3) 0.4369(4) 0.0556(17) Uani 0.589(11) 1 d D U P A 1
H3AA_2 H 0.3696 0.3346 0.4620 0.083 Uiso 0.589(11) 1 calc R U P A 1
H3AB_2 H 0.4110 0.3868 0.4141 0.083 Uiso 0.589(11) 1 calc R U P A 1
H3AC_2 H 0.3201 0.3808 0.3968 0.083 Uiso 0.589(11) 1 calc R U P A 1
Si1B_2 Si 0.3631(7) 0.4616(5) 0.5123(7) 0.0377(14) Uani 0.411(11) 1 d D U P A 2
C1B_2 C 0.3273(7) 0.5272(7) 0.4397(8) 0.054(3) Uani 0.411(11) 1 d D U P A 2
H1BA_2 H 0.2880 0.5072 0.3998 0.081 Uiso 0.411(11) 1 calc R U P A 2
H1BB_2 H 0.3694 0.5440 0.4167 0.081 Uiso 0.411(11) 1 calc R U P A 2
H1BC_2 H 0.3054 0.5653 0.4640 0.081 Uiso 0.411(11) 1 calc R U P A 2
C2B_2 C 0.4365(5) 0.5024(7) 0.5865(5) 0.073(3) Uani 0.411(11) 1 d D U P A 2
H2BA_2 H 0.4542 0.4696 0.6276 0.109 Uiso 0.411(11) 1 calc R U P A 2
H2BB_2 H 0.4144 0.5422 0.6076 0.109 Uiso 0.411(11) 1 calc R U P A 2
H2BC_2 H 0.4795 0.5169 0.5635 0.109 Uiso 0.411(11) 1 calc R U P A 2
C3B_2 C 0.4070(9) 0.3922(5) 0.4663(8) 0.079(4) Uani 0.411(11) 1 d D U P A 2
H3BA_2 H 0.4219 0.3552 0.5032 0.118 Uiso 0.411(11) 1 calc R U P A 2
H3BB_2 H 0.4521 0.4096 0.4488 0.118 Uiso 0.411(11) 1 calc R U P A 2
H3BC_2 H 0.3703 0.3749 0.4225 0.118 Uiso 0.411(11) 1 calc R U P A 2
Si2_2 Si 0.11372(4) 0.39681(4) 0.67935(4) 0.03856(17) Uani 1 1 d . U . . .
Si3_2 Si 0.33877(4) 0.27453(4) 0.68784(4) 0.04330(19) Uani 1 1 d . U . . .
Si4_2 Si 0.11436(4) 0.34984(4) 0.40882(4) 0.04116(18) Uani 1 1 d . U . . .
Al1_2 Al 0.23127(4) 0.36905(3) 0.56756(4) 0.03083(17) Uani 1 1 d . U . . .
O1_2 O 0.29133(9) 0.43430(8) 0.55053(10) 0.0379(4) Uani 1 1 d . U . . .
O2_2 O 0.17201(10) 0.40708(9) 0.62208(11) 0.0482(5) Uani 1 1 d . U . . .
O3_2 O 0.28152(11) 0.30057(8) 0.61402(10) 0.0462(4) Uani 1 1 d . U . . .
O4_2 O 0.17995(10) 0.33654(9) 0.48252(10) 0.0440(4) Uani 1 1 d . U . . .
C4_2 C 0.16617(16) 0.39359(14) 0.78017(16) 0.0461(6) Uani 1 1 d . U . . .
H4A_2 H 0.1297 0.3893 0.8146 0.069 Uiso 1 1 calc R U . . .
H4B_2 H 0.1958 0.4356 0.7921 0.069 Uiso 1 1 calc R U . . .
H4C_2 H 0.2006 0.3542 0.7869 0.069 Uiso 1 1 calc R U . . .
C5_2 C 0.0576(2) 0.31652(17) 0.65913(18) 0.0660(9) Uani 1 1 d . U . . .
H5A_2 H 0.0209 0.3133 0.6935 0.099 Uiso 1 1 calc R U . . .
H5B_2 H 0.0921 0.2772 0.6673 0.099 Uiso 1 1 calc R U . . .
H5C_2 H 0.0302 0.3168 0.6059 0.099 Uiso 1 1 calc R U . . .
C6_2 C 0.04579(18) 0.46946(18) 0.67040(19) 0.0623(8) Uani 1 1 d . U . . .
H6A_2 H 0.0121 0.4640 0.7075 0.093 Uiso 1 1 calc R U . . .
H6B_2 H 0.0153 0.4704 0.6185 0.093 Uiso 1 1 calc R U . . .
H6C_2 H 0.0742 0.5123 0.6805 0.093 Uiso 1 1 calc R U . . .
C7_2 C 0.37509(17) 0.34718(19) 0.75210(18) 0.0652(9) Uani 1 1 d . U . . .
H7A_2 H 0.4068 0.3296 0.7991 0.098 Uiso 1 1 calc R U . . .
H7B_2 H 0.3320 0.3726 0.7649 0.098 Uiso 1 1 calc R U . . .
H7C_2 H 0.4055 0.3775 0.7261 0.098 Uiso 1 1 calc R U . . .
C8_2 C 0.2887(2) 0.21241(17) 0.7410(2) 0.0689(9) Uani 1 1 d . U . . .
H8A_2 H 0.3227 0.1991 0.7887 0.103 Uiso 1 1 calc R U . . .
H8B_2 H 0.2744 0.1719 0.7093 0.103 Uiso 1 1 calc R U . . .
H8C_2 H 0.2428 0.2337 0.7530 0.103 Uiso 1 1 calc R U . . .
C9_2 C 0.42114(19) 0.2295(2) 0.6590(2) 0.0765(10) Uani 1 1 d . U . . .
H9A_2 H 0.4550 0.2118 0.7047 0.115 Uiso 1 1 calc R U . . .
H9B_2 H 0.4493 0.2615 0.6325 0.115 Uiso 1 1 calc R U . . .
H9C_2 H 0.4023 0.1915 0.6248 0.115 Uiso 1 1 calc R U . . .
C10_2 C 0.02295(16) 0.37091(17) 0.43872(18) 0.0562(7) Uani 1 1 d . U . . .
H10A_2 H -0.0164 0.3793 0.3933 0.084 Uiso 1 1 calc R U . . .
H10B_2 H 0.0296 0.4119 0.4709 0.084 Uiso 1 1 calc R U . . .
H10C_2 H 0.0074 0.3326 0.4677 0.084 Uiso 1 1 calc R U . . .
C11_2 C 0.09713(19) 0.27208(18) 0.34826(19) 0.0658(9) Uani 1 1 d . U . . .
H11A_2 H 0.0555 0.2807 0.3049 0.099 Uiso 1 1 calc R U . . .
H11B_2 H 0.0833 0.2341 0.3787 0.099 Uiso 1 1 calc R U . . .
H11C_2 H 0.1435 0.2604 0.3293 0.099 Uiso 1 1 calc R U . . .
C12_2 C 0.1405(2) 0.41823(19) 0.3459(2) 0.0688(9) Uani 1 1 d . U . . .
H12A_2 H 0.0989 0.4245 0.3019 0.103 Uiso 1 1 calc R U . . .
H12B_2 H 0.1870 0.4052 0.3280 0.103 Uiso 1 1 calc R U . . .
H12C_2 H 0.1492 0.4610 0.3748 0.103 Uiso 1 1 calc R U . . .
O1_3 O 0.1513(3) 0.55584(19) 0.5133(3) 0.0672(17) Uani 0.513(6) 1 d D U P B 1
N1_3 N 0.2589(5) 0.6185(3) 0.6211(5) 0.0563(19) Uani 0.513(6) 1 d D U P B 1
C1O_3 C 0.1970(3) 0.6217(3) 0.5505(4) 0.0368(13) Uani 0.513(6) 1 d D U P B 1
C2_3 C 0.1772(4) 0.6849(3) 0.5067(5) 0.0575(17) Uani 0.513(6) 1 d D U P B 1
H2A_3 H 0.1992 0.7240 0.5374 0.086 Uiso 0.513(6) 1 calc R U P B 1
H2B_3 H 0.1217 0.6897 0.4943 0.086 Uiso 0.513(6) 1 calc R U P B 1
H2C_3 H 0.1975 0.6830 0.4594 0.086 Uiso 0.513(6) 1 calc R U P B 1
C3_3 C 0.2709(5) 0.5582(3) 0.6532(4) 0.069(2) Uani 0.513(6) 1 d D U P B 1
H3A_3 H 0.2949 0.5284 0.6205 0.104 Uiso 0.513(6) 1 calc R U P B 1
H3B_3 H 0.2223 0.5384 0.6599 0.104 Uiso 0.513(6) 1 calc R U P B 1
H3C_3 H 0.3046 0.5629 0.7032 0.104 Uiso 0.513(6) 1 calc R U P B 1
C4_3 C 0.2967(4) 0.6786(3) 0.6420(6) 0.070(2) Uani 0.513(6) 1 d D U P B 1
H4A_3 H 0.3333 0.6719 0.6899 0.105 Uiso 0.513(6) 1 calc R U P B 1
H4B_3 H 0.2600 0.7140 0.6493 0.105 Uiso 0.513(6) 1 calc R U P B 1
H4C_3 H 0.3239 0.6929 0.6018 0.105 Uiso 0.513(6) 1 calc R U P B 1
O1_4 O 0.3174(5) 0.5485(3) 0.7017(4) 0.109(3) Uani 0.487(6) 1 d D U P B 2
N1_4 N 0.2305(5) 0.6179(3) 0.5894(5) 0.0507(18) Uani 0.487(6) 1 d D U P B 2
C1O_4 C 0.2919(4) 0.6175(3) 0.6583(4) 0.0488(17) Uani 0.487(6) 1 d D U P B 2
C2_4 C 0.3363(5) 0.6827(3) 0.6897(4) 0.0582(18) Uani 0.487(6) 1 d D U P B 2
H2A_4 H 0.3155 0.7221 0.6588 0.087 Uiso 0.487(6) 1 calc R U P B 2
H2B_4 H 0.3903 0.6771 0.6871 0.087 Uiso 0.487(6) 1 calc R U P B 2
H2C_4 H 0.3313 0.6899 0.7429 0.087 Uiso 0.487(6) 1 calc R U P B 2
C3_4 C 0.1975(4) 0.5582(3) 0.5705(4) 0.0504(16) Uani 0.487(6) 1 d D U P B 2
H3A_4 H 0.1533 0.5531 0.5952 0.076 Uiso 0.487(6) 1 calc R U P B 2
H3B_4 H 0.2339 0.5214 0.5874 0.076 Uiso 0.487(6) 1 calc R U P B 2
H3C_4 H 0.1808 0.5559 0.5148 0.076 Uiso 0.487(6) 1 calc R U P B 2
C4_4 C 0.2119(6) 0.6786(3) 0.5494(5) 0.073(2) Uani 0.487(6) 1 d D U P B 2
H4A_4 H 0.2008 0.6691 0.4944 0.110 Uiso 0.487(6) 1 calc R U P B 2
H4B_4 H 0.2549 0.7103 0.5610 0.110 Uiso 0.487(6) 1 calc R U P B 2
H4C_4 H 0.1671 0.6989 0.5647 0.110 Uiso 0.487(6) 1 calc R U P B 2
O1_5 O 0.1707(2) 0.05085(17) 0.6040(3) 0.0714(15) Uani 0.566(5) 1 d D U P C 1
N1_5 N 0.2510(4) 0.1206(3) 0.5151(4) 0.0488(15) Uani 0.566(5) 1 d D U P C 1
C1O_5 C 0.1890(3) 0.1166(3) 0.5587(3) 0.0351(12) Uani 0.566(5) 1 d D U P C 1
C2_5 C 0.1386(4) 0.1757(3) 0.5642(6) 0.080(3) Uani 0.566(5) 1 d D U P C 1
H2A_5 H 0.1596 0.2166 0.5440 0.121 Uiso 0.566(5) 1 calc R U P C 1
H2B_5 H 0.1351 0.1833 0.6178 0.121 Uiso 0.566(5) 1 calc R U P C 1
H2C_5 H 0.0877 0.1665 0.5342 0.121 Uiso 0.566(5) 1 calc R U P C 1
C3_5 C 0.2945(2) 0.06519(19) 0.5162(3) 0.0365(11) Uani 0.566(5) 1 d D U P C 1
H3A_5 H 0.3063 0.0578 0.4653 0.055 Uiso 0.566(5) 1 calc R U P C 1
H3B_5 H 0.2673 0.0254 0.5309 0.055 Uiso 0.566(5) 1 calc R U P C 1
H3C_5 H 0.3420 0.0717 0.5533 0.055 Uiso 0.566(5) 1 calc R U P C 1
C4_5 C 0.2631(4) 0.1817(3) 0.4753(4) 0.0567(16) Uani 0.566(5) 1 d D U P C 1
H4A_5 H 0.3108 0.1779 0.4561 0.085 Uiso 0.566(5) 1 calc R U P C 1
H4B_5 H 0.2663 0.2207 0.5103 0.085 Uiso 0.566(5) 1 calc R U P C 1
H4C_5 H 0.2207 0.1885 0.4323 0.085 Uiso 0.566(5) 1 calc R U P C 1
O1_6 O 0.3450(3) 0.0652(2) 0.4789(3) 0.0601(17) Uani 0.434(5) 1 d D U P C 2
N1_6 N 0.2201(5) 0.1182(3) 0.5368(5) 0.0483(19) Uani 0.434(5) 1 d D U P C 2
C1O_6 C 0.2824(4) 0.1263(3) 0.4899(4) 0.0389(16) Uani 0.434(5) 1 d D U P C 2
C2_6 C 0.2976(5) 0.1941(4) 0.4560(5) 0.0539(19) Uani 0.434(5) 1 d D U P C 2
H2A_6 H 0.2644 0.2289 0.4719 0.081 Uiso 0.434(5) 1 calc R U P C 2
H2B_6 H 0.2871 0.1907 0.4000 0.081 Uiso 0.434(5) 1 calc R U P C 2
H2C_6 H 0.3510 0.2069 0.4739 0.081 Uiso 0.434(5) 1 calc R U P C 2
C3_6 C 0.2216(4) 0.0604(3) 0.5741(4) 0.0406(15) Uani 0.434(5) 1 d D U P C 2
H3A_6 H 0.2119 0.0691 0.6256 0.061 Uiso 0.434(5) 1 calc R U P C 2
H3B_6 H 0.2717 0.0390 0.5778 0.061 Uiso 0.434(5) 1 calc R U P C 2
H3C_6 H 0.1822 0.0298 0.5468 0.061 Uiso 0.434(5) 1 calc R U P C 2
C4_6 C 0.1665(5) 0.1721(4) 0.5378(5) 0.057(2) Uani 0.434(5) 1 d D U P C 2
H4A_6 H 0.1188 0.1532 0.5482 0.085 Uiso 0.434(5) 1 calc R U P C 2
H4B_6 H 0.1568 0.1951 0.4880 0.085 Uiso 0.434(5) 1 calc R U P C 2
H4C_6 H 0.1872 0.2049 0.5778 0.085 Uiso 0.434(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_1 O1_1 1.5916(18) . ?
Si1_1 C1_1 1.853(3) . ?
Si1_1 C3_1 1.855(4) . ?
Si1_1 C2_1 1.860(3) . ?
Si2_1 O2_1 1.6217(17) . ?
Si2_1 C4_1 1.854(3) . ?
Si2_1 C6_1 1.862(4) . ?
Si2_1 C5_1 1.864(3) . ?
Si3_1 O3_1 1.6026(17) . ?
Si3_1 C8_1 1.856(4) . ?
Si3_1 C7_1 1.858(3) . ?
Si3_1 C9_1 1.859(3) . ?
Si4_1 O4_1 1.6078(17) . ?
Si4_1 C12_1 1.847(4) . ?
Si4_1 C10_1 1.854(3) . ?
Si4_1 C11_1 1.865(3) . ?
Al1_1 O1_1 1.7267(18) . ?
Al1_1 O3_1 1.7326(17) . ?
Al1_1 O4_1 1.7375(17) . ?
Al1_1 O2_1 1.7528(17) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
Si1A_2 O1_2 1.584(9) . ?
Si1A_2 C3A_2 1.851(7) . ?
Si1A_2 C2A_2 1.861(8) . ?
Si1A_2 C1A_2 1.866(8) . ?
C1A_2 H1AA_2 0.9800 . ?
C1A_2 H1AB_2 0.9800 . ?
C1A_2 H1AC_2 0.9800 . ?
C2A_2 H2AA_2 0.9800 . ?
C2A_2 H2AB_2 0.9800 . ?
C2A_2 H2AC_2 0.9800 . ?
C3A_2 H3AA_2 0.9800 . ?
C3A_2 H3AB_2 0.9800 . ?
C3A_2 H3AC_2 0.9800 . ?
Si1B_2 O1_2 1.650(13) . ?
Si1B_2 C3B_2 1.838(11) . ?
Si1B_2 C1B_2 1.851(11) . ?
Si1B_2 C2B_2 1.858(11) . ?
C1B_2 H1BA_2 0.9800 . ?
C1B_2 H1BB_2 0.9800 . ?
C1B_2 H1BC_2 0.9800 . ?
C2B_2 H2BA_2 0.9800 . ?
C2B_2 H2BB_2 0.9800 . ?
C2B_2 H2BC_2 0.9800 . ?
C3B_2 H3BA_2 0.9800 . ?
C3B_2 H3BB_2 0.9800 . ?
C3B_2 H3BC_2 0.9800 . ?
Si2_2 O2_2 1.6033(18) . ?
Si2_2 C6_2 1.859(3) . ?
Si2_2 C4_2 1.862(3) . ?
Si2_2 C5_2 1.864(3) . ?
Si3_2 O3_2 1.5890(18) . ?
Si3_2 C7_2 1.864(3) . ?
Si3_2 C9_2 1.871(3) . ?
Si3_2 C8_2 1.872(3) . ?
Si4_2 O4_2 1.6067(18) . ?
Si4_2 C11_2 1.858(3) . ?
Si4_2 C10_2 1.859(3) . ?
Si4_2 C12_2 1.862(3) . ?
Al1_2 O1_2 1.7332(17) . ?
Al1_2 O3_2 1.7350(17) . ?
Al1_2 O2_2 1.7353(18) . ?
Al1_2 O4_2 1.7358(18) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
O1_3 C1O_3 1.602(7) . ?
N1_3 C3_3 1.312(8) . ?
N1_3 C4_3 1.374(8) . ?
N1_3 C1O_3 1.511(8) . ?
C1O_3 C2_3 1.470(7) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
O1_4 C1O_4 1.580(8) . ?
N1_4 C3_4 1.325(8) . ?
N1_4 C4_4 1.393(8) . ?
N1_4 C1O_4 1.484(9) . ?
C1O_4 C2_4 1.550(8) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
O1_5 C1O_5 1.586(6) . ?
N1_5 C3_5 1.335(6) . ?
N1_5 C4_5 1.428(7) . ?
N1_5 C1O_5 1.471(7) . ?
C1O_5 C2_5 1.483(7) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_6 C1O_6 1.676(7) . ?
N1_6 C3_6 1.311(8) . ?
N1_6 C4_6 1.429(9) . ?
N1_6 C1O_6 1.521(9) . ?
C1O_6 C2_6 1.507(8) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?

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_1 Si1_1 C1_1 110.00(13) . . ?
O1_1 Si1_1 C3_1 112.03(16) . . ?
C1_1 Si1_1 C3_1 107.51(17) . . ?
O1_1 Si1_1 C2_1 109.56(15) . . ?
C1_1 Si1_1 C2_1 108.60(16) . . ?
C3_1 Si1_1 C2_1 109.1(2) . . ?
O2_1 Si2_1 C4_1 110.80(11) . . ?
O2_1 Si2_1 C6_1 109.86(14) . . ?
C4_1 Si2_1 C6_1 109.43(17) . . ?
O2_1 Si2_1 C5_1 110.25(13) . . ?
C4_1 Si2_1 C5_1 108.88(15) . . ?
C6_1 Si2_1 C5_1 107.6(2) . . ?
O3_1 Si3_1 C8_1 111.36(14) . . ?
O3_1 Si3_1 C7_1 111.50(12) . . ?
C8_1 Si3_1 C7_1 109.57(18) . . ?
O3_1 Si3_1 C9_1 109.54(13) . . ?
C8_1 Si3_1 C9_1 107.29(19) . . ?
C7_1 Si3_1 C9_1 107.40(15) . . ?
O4_1 Si4_1 C12_1 110.14(15) . . ?
O4_1 Si4_1 C10_1 110.58(13) . . ?
C12_1 Si4_1 C10_1 108.8(2) . . ?
O4_1 Si4_1 C11_1 111.75(14) . . ?
C12_1 Si4_1 C11_1 108.7(2) . . ?
C10_1 Si4_1 C11_1 106.68(17) . . ?
O1_1 Al1_1 O3_1 110.97(9) . . ?
O1_1 Al1_1 O4_1 112.29(9) . . ?
O3_1 Al1_1 O4_1 106.38(8) . . ?
O1_1 Al1_1 O2_1 104.64(8) . . ?
O3_1 Al1_1 O2_1 111.50(9) . . ?
O4_1 Al1_1 O2_1 111.18(9) . . ?
Si1_1 O1_1 Al1_1 151.30(12) . . ?
Si2_1 O2_1 Al1_1 136.16(10) . . ?
Si3_1 O3_1 Al1_1 149.37(11) . . ?
Si4_1 O4_1 Al1_1 143.76(12) . . ?
Si1_1 C1_1 H1A_1 109.5 . . ?
Si1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
Si1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
Si1_1 C2_1 H2A_1 109.5 . . ?
Si1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
Si1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
Si1_1 C3_1 H3A_1 109.5 . . ?
Si1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
Si1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
Si2_1 C4_1 H4A_1 109.5 . . ?
Si2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
Si2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
Si2_1 C5_1 H5A_1 109.5 . . ?
Si2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
Si2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
Si2_1 C6_1 H6A_1 109.5 . . ?
Si2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
Si2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
Si3_1 C7_1 H7A_1 109.5 . . ?
Si3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
Si3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
Si3_1 C8_1 H8A_1 109.5 . . ?
Si3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
Si3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
Si3_1 C9_1 H9A_1 109.5 . . ?
Si3_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
Si3_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
Si4_1 C10_1 H10A_1 109.5 . . ?
Si4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
Si4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
Si4_1 C11_1 H11A_1 109.5 . . ?
Si4_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
Si4_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
Si4_1 C12_1 H12A_1 109.5 . . ?
Si4_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
Si4_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
O1_2 Si1A_2 C3A_2 111.2(4) . . ?
O1_2 Si1A_2 C2A_2 109.1(5) . . ?
C3A_2 Si1A_2 C2A_2 107.4(5) . . ?
O1_2 Si1A_2 C1A_2 109.3(5) . . ?
C3A_2 Si1A_2 C1A_2 111.0(6) . . ?
C2A_2 Si1A_2 C1A_2 108.7(5) . . ?
Si1A_2 C1A_2 H1AA_2 109.5 . . ?
Si1A_2 C1A_2 H1AB_2 109.5 . . ?
H1AA_2 C1A_2 H1AB_2 109.5 . . ?
Si1A_2 C1A_2 H1AC_2 109.5 . . ?
H1AA_2 C1A_2 H1AC_2 109.5 . . ?
H1AB_2 C1A_2 H1AC_2 109.5 . . ?
Si1A_2 C2A_2 H2AA_2 109.5 . . ?
Si1A_2 C2A_2 H2AB_2 109.5 . . ?
H2AA_2 C2A_2 H2AB_2 109.5 . . ?
Si1A_2 C2A_2 H2AC_2 109.5 . . ?
H2AA_2 C2A_2 H2AC_2 109.5 . . ?
H2AB_2 C2A_2 H2AC_2 109.5 . . ?
Si1A_2 C3A_2 H3AA_2 109.5 . . ?
Si1A_2 C3A_2 H3AB_2 109.5 . . ?
H3AA_2 C3A_2 H3AB_2 109.5 . . ?
Si1A_2 C3A_2 H3AC_2 109.5 . . ?
H3AA_2 C3A_2 H3AC_2 109.5 . . ?
H3AB_2 C3A_2 H3AC_2 109.5 . . ?
O1_2 Si1B_2 C3B_2 112.1(6) . . ?
O1_2 Si1B_2 C1B_2 108.7(8) . . ?
C3B_2 Si1B_2 C1B_2 108.8(9) . . ?
O1_2 Si1B_2 C2B_2 110.3(7) . . ?
C3B_2 Si1B_2 C2B_2 109.3(8) . . ?
C1B_2 Si1B_2 C2B_2 107.6(7) . . ?
Si1B_2 C1B_2 H1BA_2 109.5 . . ?
Si1B_2 C1B_2 H1BB_2 109.5 . . ?
H1BA_2 C1B_2 H1BB_2 109.5 . . ?
Si1B_2 C1B_2 H1BC_2 109.5 . . ?
H1BA_2 C1B_2 H1BC_2 109.5 . . ?
H1BB_2 C1B_2 H1BC_2 109.5 . . ?
Si1B_2 C2B_2 H2BA_2 109.5 . . ?
Si1B_2 C2B_2 H2BB_2 109.5 . . ?
H2BA_2 C2B_2 H2BB_2 109.5 . . ?
Si1B_2 C2B_2 H2BC_2 109.5 . . ?
H2BA_2 C2B_2 H2BC_2 109.5 . . ?
H2BB_2 C2B_2 H2BC_2 109.5 . . ?
Si1B_2 C3B_2 H3BA_2 109.5 . . ?
Si1B_2 C3B_2 H3BB_2 109.5 . . ?
H3BA_2 C3B_2 H3BB_2 109.5 . . ?
Si1B_2 C3B_2 H3BC_2 109.5 . . ?
H3BA_2 C3B_2 H3BC_2 109.5 . . ?
H3BB_2 C3B_2 H3BC_2 109.5 . . ?
O2_2 Si2_2 C6_2 110.03(13) . . ?
O2_2 Si2_2 C4_2 110.37(12) . . ?
C6_2 Si2_2 C4_2 108.06(14) . . ?
O2_2 Si2_2 C5_2 111.99(14) . . ?
C6_2 Si2_2 C5_2 108.10(17) . . ?
C4_2 Si2_2 C5_2 108.17(14) . . ?
O3_2 Si3_2 C7_2 110.92(13) . . ?
O3_2 Si3_2 C9_2 109.99(14) . . ?
C7_2 Si3_2 C9_2 109.16(17) . . ?
O3_2 Si3_2 C8_2 109.41(14) . . ?
C7_2 Si3_2 C8_2 109.30(16) . . ?
C9_2 Si3_2 C8_2 108.00(17) . . ?
O4_2 Si4_2 C11_2 110.84(13) . . ?
O4_2 Si4_2 C10_2 110.33(12) . . ?
C11_2 Si4_2 C10_2 106.88(15) . . ?
O4_2 Si4_2 C12_2 112.37(13) . . ?
C11_2 Si4_2 C12_2 105.91(17) . . ?
C10_2 Si4_2 C12_2 110.29(15) . . ?
O1_2 Al1_2 O3_2 111.83(9) . . ?
O1_2 Al1_2 O2_2 104.22(9) . . ?
O3_2 Al1_2 O2_2 112.42(10) . . ?
O1_2 Al1_2 O4_2 111.14(9) . . ?
O3_2 Al1_2 O4_2 105.80(9) . . ?
O2_2 Al1_2 O4_2 111.57(9) . . ?
Si1A_2 O1_2 Al1_2 139.8(3) . . ?
Si1B_2 O1_2 Al1_2 150.1(3) . . ?
Si2_2 O2_2 Al1_2 147.32(13) . . ?
Si3_2 O3_2 Al1_2 146.80(12) . . ?
Si4_2 O4_2 Al1_2 146.72(12) . . ?
Si2_2 C4_2 H4A_2 109.5 . . ?
Si2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
Si2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
Si2_2 C5_2 H5A_2 109.5 . . ?
Si2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
Si2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
Si2_2 C6_2 H6A_2 109.5 . . ?
Si2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
Si2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
Si3_2 C7_2 H7A_2 109.5 . . ?
Si3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
Si3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
Si3_2 C8_2 H8A_2 109.5 . . ?
Si3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
Si3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
Si3_2 C9_2 H9A_2 109.5 . . ?
Si3_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
Si3_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
Si4_2 C10_2 H10A_2 109.5 . . ?
Si4_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
Si4_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
Si4_2 C11_2 H11A_2 109.5 . . ?
Si4_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
Si4_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
Si4_2 C12_2 H12A_2 109.5 . . ?
Si4_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
Si4_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C3_3 N1_3 C4_3 128.5(8) . . ?
C3_3 N1_3 C1O_3 115.7(6) . . ?
C4_3 N1_3 C1O_3 115.8(6) . . ?
C2_3 C1O_3 N1_3 122.7(5) . . ?
C2_3 C1O_3 O1_3 114.0(5) . . ?
N1_3 C1O_3 O1_3 123.1(5) . . ?
C1O_3 C2_3 H2A_3 109.5 . . ?
C1O_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1O_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
N1_3 C4_3 H4A_3 109.5 . . ?
N1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_4 N1_4 C4_4 124.9(7) . . ?
C3_4 N1_4 C1O_4 115.5(6) . . ?
C4_4 N1_4 C1O_4 119.6(7) . . ?
N1_4 C1O_4 C2_4 122.8(6) . . ?
N1_4 C1O_4 O1_4 120.5(6) . . ?
C2_4 C1O_4 O1_4 116.6(5) . . ?
C1O_4 C2_4 H2A_4 109.5 . . ?
C1O_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1O_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N1_4 C4_4 H4A_4 109.5 . . ?
N1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
N1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_5 N1_5 C4_5 123.1(6) . . ?
C3_5 N1_5 C1O_5 116.3(5) . . ?
C4_5 N1_5 C1O_5 120.5(5) . . ?
N1_5 C1O_5 C2_5 121.4(5) . . ?
N1_5 C1O_5 O1_5 124.2(4) . . ?
C2_5 C1O_5 O1_5 114.5(4) . . ?
C1O_5 C2_5 H2A_5 109.5 . . ?
C1O_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1O_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
N1_5 C4_5 H4A_5 109.5 . . ?
N1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
N1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_6 N1_6 C4_6 125.5(8) . . ?
C3_6 N1_6 C1O_6 115.0(6) . . ?
C4_6 N1_6 C1O_6 119.5(7) . . ?
C2_6 C1O_6 N1_6 121.2(6) . . ?
C2_6 C1O_6 O1_6 114.1(5) . . ?
N1_6 C1O_6 O1_6 124.4(5) . . ?
C1O_6 C2_6 H2A_6 109.5 . . ?
C1O_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1O_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
N1_6 C4_6 H4A_6 109.5 . . ?
N1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
N1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 Si1_1 O1_1 Al1_1 87.9(3) . . . . ?
C3_1 Si1_1 O1_1 Al1_1 -31.6(3) . . . . ?
C2_1 Si1_1 O1_1 Al1_1 -152.7(3) . . . . ?
O3_1 Al1_1 O1_1 Si1_1 78.6(3) . . . . ?
O4_1 Al1_1 O1_1 Si1_1 -40.4(3) . . . . ?
O2_1 Al1_1 O1_1 Si1_1 -161.1(3) . . . . ?
C4_1 Si2_1 O2_1 Al1_1 6.8(2) . . . . ?
C6_1 Si2_1 O2_1 Al1_1 127.9(2) . . . . ?
C5_1 Si2_1 O2_1 Al1_1 -113.8(2) . . . . ?
O1_1 Al1_1 O2_1 Si2_1 -176.33(15) . . . . ?
O3_1 Al1_1 O2_1 Si2_1 -56.30(18) . . . . ?
O4_1 Al1_1 O2_1 Si2_1 62.23(18) . . . . ?
C8_1 Si3_1 O3_1 Al1_1 80.8(3) . . . . ?
C7_1 Si3_1 O3_1 Al1_1 -41.9(3) . . . . ?
C9_1 Si3_1 O3_1 Al1_1 -160.7(2) . . . . ?
O1_1 Al1_1 O3_1 Si3_1 41.7(3) . . . . ?
O4_1 Al1_1 O3_1 Si3_1 164.1(2) . . . . ?
O2_1 Al1_1 O3_1 Si3_1 -74.6(2) . . . . ?
C12_1 Si4_1 O4_1 Al1_1 -118.6(3) . . . . ?
C10_1 Si4_1 O4_1 Al1_1 121.1(2) . . . . ?
C11_1 Si4_1 O4_1 Al1_1 2.4(3) . . . . ?
O1_1 Al1_1 O4_1 Si4_1 -65.7(2) . . . . ?
O3_1 Al1_1 O4_1 Si4_1 172.74(19) . . . . ?
O2_1 Al1_1 O4_1 Si4_1 51.2(2) . . . . ?
C3A_2 Si1A_2 O1_2 Al1_2 19.1(7) . . . . ?
C2A_2 Si1A_2 O1_2 Al1_2 -99.3(5) . . . . ?
C1A_2 Si1A_2 O1_2 Al1_2 142.0(5) . . . . ?
C3B_2 Si1B_2 O1_2 Al1_2 -3.4(13) . . . . ?
C1B_2 Si1B_2 O1_2 Al1_2 116.9(8) . . . . ?
C2B_2 Si1B_2 O1_2 Al1_2 -125.4(7) . . . . ?
O3_2 Al1_2 O1_2 Si1A_2 58.0(4) . . . . ?
O2_2 Al1_2 O1_2 Si1A_2 179.7(4) . . . . ?
O4_2 Al1_2 O1_2 Si1A_2 -60.0(4) . . . . ?
O3_2 Al1_2 O1_2 Si1B_2 57.6(8) . . . . ?
O2_2 Al1_2 O1_2 Si1B_2 179.3(8) . . . . ?
O4_2 Al1_2 O1_2 Si1B_2 -60.4(8) . . . . ?
C6_2 Si2_2 O2_2 Al1_2 -152.8(2) . . . . ?
C4_2 Si2_2 O2_2 Al1_2 88.0(3) . . . . ?
C5_2 Si2_2 O2_2 Al1_2 -32.6(3) . . . . ?
O1_2 Al1_2 O2_2 Si2_2 -161.5(2) . . . . ?
O3_2 Al1_2 O2_2 Si2_2 -40.2(3) . . . . ?
O4_2 Al1_2 O2_2 Si2_2 78.4(3) . . . . ?
C7_2 Si3_2 O3_2 Al1_2 -6.4(3) . . . . ?
C9_2 Si3_2 O3_2 Al1_2 -127.3(3) . . . . ?
C8_2 Si3_2 O3_2 Al1_2 114.2(3) . . . . ?
O1_2 Al1_2 O3_2 Si3_2 60.2(3) . . . . ?
O2_2 Al1_2 O3_2 Si3_2 -56.7(3) . . . . ?
O4_2 Al1_2 O3_2 Si3_2 -178.7(2) . . . . ?
C11_2 Si4_2 O4_2 Al1_2 -176.0(2) . . . . ?
C10_2 Si4_2 O4_2 Al1_2 -57.9(3) . . . . ?
C12_2 Si4_2 O4_2 Al1_2 65.7(3) . . . . ?
O1_2 Al1_2 O4_2 Si4_2 -69.0(2) . . . . ?
O3_2 Al1_2 O4_2 Si4_2 169.4(2) . . . . ?
O2_2 Al1_2 O4_2 Si4_2 46.9(2) . . . . ?
C3_3 N1_3 C1O_3 C2_3 -178.8(7) . . . . ?
C4_3 N1_3 C1O_3 C2_3 -0.8(11) . . . . ?
C3_3 N1_3 C1O_3 O1_3 -3.1(11) . . . . ?
C4_3 N1_3 C1O_3 O1_3 174.9(5) . . . . ?
C3_4 N1_4 C1O_4 C2_4 -179.3(6) . . . . ?
C4_4 N1_4 C1O_4 C2_4 1.3(13) . . . . ?
C3_4 N1_4 C1O_4 O1_4 3.2(12) . . . . ?
C4_4 N1_4 C1O_4 O1_4 -176.3(7) . . . . ?
C3_5 N1_5 C1O_5 C2_5 177.7(6) . . . . ?
C4_5 N1_5 C1O_5 C2_5 -1.2(10) . . . . ?
C3_5 N1_5 C1O_5 O1_5 -1.6(9) . . . . ?
C4_5 N1_5 C1O_5 O1_5 179.4(5) . . . . ?
C3_6 N1_6 C1O_6 C2_6 -168.5(7) . . . . ?
C4_6 N1_6 C1O_6 C2_6 11.0(13) . . . . ?
C3_6 N1_6 C1O_6 O1_6 5.0(12) . . . . ?
C4_6 N1_6 C1O_6 O1_6 -175.6(6) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060

