# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sv1803
_database_code_depnum_ccdc_archive 'CCDC 2516482'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H51 Al N2 O Si2'
_chemical_formula_sum            'C25 H51 Al N2 O Si2'
_chemical_formula_weight         478.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7124(6)
_cell_length_b                   9.3436(7)
_cell_length_c                   19.0266(15)
_cell_angle_alpha                77.047(6)
_cell_angle_beta                 89.104(6)
_cell_angle_gamma                70.336(6)
_cell_volume                     1418.40(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7591
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.70
_cell_measurement_theta_min      4.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 5 0.0140
0 -1 -5 0.0150
-1 1 -5 0.0410
2 -3 8 0.0550
-1 3 6 0.0290
1 -3 -6 0.0440
-6 -5 2 0.0290
2 2 -1 0.0260
-3 -1 -4 0.0460
3 -1 8 0.0430

_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13741
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.965
_diffrn_reflns_theta_min         4.780
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
 3203 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3209
_reflns_number_total             5331
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1276P)²+0.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2393
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 Si 0.19496(17) 0.33631(17) 0.39655(7) 0.0504(4) Uani 1 1 d . . . . .
Si2 Si 0.55141(16) 0.26313(17) 0.37112(8) 0.0498(4) Uani 1 1 d . . . . .
Al1 Al 0.29434(16) 0.49256(17) 0.25143(8) 0.0449(4) Uani 1 1 d . . . . .
O1 O 0.2865(4) 0.3491(4) 0.20835(18) 0.0500(8) Uani 1 1 d . . . . .
N1 N 0.2551(5) 0.3381(5) 0.1357(2) 0.0479(9) Uani 1 1 d . . . . .
N2 N 0.3485(4) 0.3743(5) 0.3444(2) 0.0459(9) Uani 1 1 d . . . . .
C1 C 0.3665(6) 0.7071(6) 0.2658(3) 0.0490(11) Uani 1 1 d . . . . .
C2 C 0.1997(6) 0.7409(6) 0.2783(3) 0.0499(11) Uani 1 1 d . . . . .
C3 C 0.1189(6) 0.7375(6) 0.2139(3) 0.0497(11) Uani 1 1 d . . . . .
C4 C 0.2360(6) 0.7063(6) 0.1620(3) 0.0511(11) Uani 1 1 d . . . . .
C5 C 0.3911(6) 0.6820(6) 0.1953(3) 0.0504(11) Uani 1 1 d . . . . .
C6 C 0.4939(6) 0.7043(6) 0.3190(3) 0.0556(12) Uani 1 1 d . . . . .
H6A H 0.475309 0.653020 0.367659 0.083 Uiso 1 1 calc R U . . .
H6B H 0.486809 0.811582 0.318260 0.083 Uiso 1 1 calc R U . . .
H6C H 0.602616 0.646478 0.305887 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1266(7) 0.7829(7) 0.3452(3) 0.0601(13) Uani 1 1 d . . . . .
H7A H 0.008486 0.805210 0.340928 0.090 Uiso 1 1 calc R U . . .
H7B H 0.147932 0.875632 0.351969 0.090 Uiso 1 1 calc R U . . .
H7C H 0.175335 0.695590 0.386809 0.090 Uiso 1 1 calc R U . . .
C8 C -0.0634(6) 0.7944(7) 0.1983(3) 0.0588(13) Uani 1 1 d . . . . .
H8A H -0.089722 0.740081 0.164214 0.088 Uiso 1 1 calc R U . . .
H8B H -0.102585 0.907110 0.177091 0.088 Uiso 1 1 calc R U . . .
H8C H -0.116347 0.772964 0.243304 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1998(7) 0.7154(6) 0.0841(3) 0.0558(12) Uani 1 1 d . . . . .
H9A H 0.293071 0.724929 0.056377 0.084 Uiso 1 1 calc R U . . .
H9B H 0.102588 0.806724 0.065152 0.084 Uiso 1 1 calc R U . . .
H9C H 0.179955 0.620431 0.079687 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5470(6) 0.6671(6) 0.1559(3) 0.0540(12) Uani 1 1 d . . . . .
H10A H 0.640722 0.628598 0.191302 0.081 Uiso 1 1 calc R U . . .
H10B H 0.540251 0.769520 0.126208 0.081 Uiso 1 1 calc R U . . .
H10C H 0.560351 0.593470 0.124928 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1094(6) 0.2855(6) 0.1377(3) 0.0516(11) Uani 1 1 d . . . . .
C12 C 0.0858(6) 0.2516(7) 0.0635(3) 0.0553(12) Uani 1 1 d . . . . .
H12A H -0.004743 0.209532 0.064988 0.066 Uiso 1 1 calc R U . . .
H12B H 0.053902 0.350939 0.026148 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2378(7) 0.1364(7) 0.0418(3) 0.0563(13) Uani 1 1 d . . . . .
H13A H 0.217798 0.122109 -0.006815 0.068 Uiso 1 1 calc R U . . .
H13B H 0.266610 0.033682 0.076598 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3766(6) 0.2012(7) 0.0414(3) 0.0589(13) Uani 1 1 d . . . . .
H14A H 0.349059 0.300185 0.004063 0.071 Uiso 1 1 calc R U . . .
H14B H 0.477052 0.126176 0.028193 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4105(6) 0.2316(6) 0.1145(3) 0.0537(12) Uani 1 1 d . . . . .
C16 C -0.0372(6) 0.4238(7) 0.1457(3) 0.0583(13) Uani 1 1 d . . . . .
H16A H -0.027558 0.445828 0.193084 0.087 Uiso 1 1 calc R U . . .
H16B H -0.137190 0.399485 0.141506 0.087 Uiso 1 1 calc R U . . .
H16C H -0.041563 0.515431 0.107614 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1171(7) 0.1443(7) 0.1985(3) 0.0607(13) Uani 1 1 d . . . . .
H17A H 0.189559 0.048639 0.186308 0.091 Uiso 1 1 calc R U . . .
H17B H 0.007343 0.138317 0.204568 0.091 Uiso 1 1 calc R U . . .
H17C H 0.159339 0.155566 0.243662 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5303(6) 0.3223(7) 0.1025(3) 0.0612(14) Uani 1 1 d . . . . .
H18A H 0.482906 0.418662 0.065050 0.092 Uiso 1 1 calc R U . . .
H18B H 0.633199 0.257731 0.087143 0.092 Uiso 1 1 calc R U . . .
H18C H 0.551154 0.348437 0.147699 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4927(6) 0.0794(7) 0.1698(3) 0.0620(14) Uani 1 1 d . . . . .
H19A H 0.494859 0.100807 0.217873 0.093 Uiso 1 1 calc R U . . .
H19B H 0.604789 0.030922 0.157153 0.093 Uiso 1 1 calc R U . . .
H19C H 0.431624 0.008345 0.170172 0.093 Uiso 1 1 calc R U . . .
C20 C -0.0104(6) 0.4672(7) 0.3533(3) 0.0568(13) Uani 1 1 d . . . . .
H20A H -0.022022 0.576249 0.350926 0.085 Uiso 1 1 calc R U . . .
H20B H -0.095707 0.440859 0.381972 0.085 Uiso 1 1 calc R U . . .
H20C H -0.021245 0.453153 0.304319 0.085 Uiso 1 1 calc R U . . .
C21 C 0.1908(8) 0.1325(7) 0.4070(3) 0.0694(16) Uani 1 1 d . . . . .
H21A H 0.204415 0.104442 0.360049 0.104 Uiso 1 1 calc R U . . .
H21B H 0.086018 0.128033 0.424834 0.104 Uiso 1 1 calc R U . . .
H21C H 0.279884 0.058829 0.441468 0.104 Uiso 1 1 calc R U . . .
C22 C 0.2105(6) 0.3653(7) 0.4902(3) 0.0570(13) Uani 1 1 d . . . . .
H22A H 0.308238 0.284530 0.516829 0.086 Uiso 1 1 calc R U . . .
H22B H 0.113401 0.357736 0.515204 0.086 Uiso 1 1 calc R U . . .
H22C H 0.218154 0.468617 0.487457 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6881(6) 0.2974(7) 0.2969(3) 0.0554(12) Uani 1 1 d . . . . .
H23A H 0.666016 0.256129 0.256611 0.083 Uiso 1 1 calc R U . . .
H23B H 0.802435 0.244135 0.315139 0.083 Uiso 1 1 calc R U . . .
H23C H 0.667196 0.409756 0.280206 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5945(8) 0.0472(7) 0.3916(4) 0.0687(15) Uani 1 1 d . . . . .
H24A H 0.543270 0.015991 0.435893 0.103 Uiso 1 1 calc R U . . .
H24B H 0.712802 -0.007652 0.398271 0.103 Uiso 1 1 calc R U . . .
H24C H 0.550039 0.020348 0.351364 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6275(7) 0.3031(7) 0.4545(3) 0.0631(14) Uani 1 1 d . . . . .
H25A H 0.611928 0.414553 0.446227 0.095 Uiso 1 1 calc R U . . .
H25B H 0.743838 0.241739 0.465068 0.095 Uiso 1 1 calc R U . . .
H25C H 0.566138 0.273653 0.495555 0.095 Uiso 1 1 calc R U . . .


_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 N2 1.738(4) . ?
Si1 C20 1.870(5) . ?
Si1 C21 1.883(6) . ?
Si1 C22 1.874(5) . ?
Si2 N2 1.737(4) . ?
Si2 C23 1.875(5) . ?
Si2 C24 1.872(6) . ?
Si2 C25 1.887(5) . ?
Al1 O1 1.741(4) . ?
Al1 N2 1.837(4) . ?
Al1 C1 2.364(5) . ?
Al1 C2 2.357(5) . ?
Al1 C3 2.243(5) . ?
Al1 C4 2.228(5) . ?
Al1 C5 2.261(5) . ?
O1 N1 1.445(5) . ?
N1 C11 1.505(6) . ?
N1 C15 1.498(7) . ?
C1 C2 1.407(7) . ?
C1 C5 1.414(7) . ?
C1 C6 1.504(6) . ?
C2 C3 1.433(7) . ?
C2 C7 1.487(7) . ?
C3 C4 1.415(7) . ?
C3 C8 1.506(6) . ?
C4 C5 1.427(7) . ?
C4 C9 1.498(7) . ?
C5 C10 1.521(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.546(7) . ?
C11 C16 1.515(7) . ?
C11 C17 1.530(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(7) . ?
C15 C18 1.537(7) . ?
C15 C19 1.520(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N2 Si1 C20 110.4(2) . . ?
N2 Si1 C21 114.1(3) . . ?
N2 Si1 C22 112.3(2) . . ?
C20 Si1 C21 104.7(3) . . ?
C20 Si1 C22 108.3(3) . . ?
C22 Si1 C21 106.6(3) . . ?
N2 Si2 C23 111.0(2) . . ?
N2 Si2 C24 113.9(2) . . ?
N2 Si2 C25 113.4(2) . . ?
C23 Si2 C25 108.1(2) . . ?
C24 Si2 C23 104.0(3) . . ?
C24 Si2 C25 105.8(3) . . ?
O1 Al1 N2 99.46(18) . . ?
O1 Al1 C1 155.47(19) . . ?
O1 Al1 C2 155.19(18) . . ?
O1 Al1 C3 119.58(18) . . ?
O1 Al1 C4 103.57(18) . . ?
O1 Al1 C5 120.38(19) . . ?
N2 Al1 C1 97.99(18) . . ?
N2 Al1 C2 97.97(19) . . ?
N2 Al1 C3 128.1(2) . . ?
N2 Al1 C4 156.96(19) . . ?
N2 Al1 C5 126.97(18) . . ?
C2 Al1 C1 34.69(17) . . ?
C3 Al1 C1 59.50(17) . . ?
C3 Al1 C2 36.21(17) . . ?
C3 Al1 C5 61.13(18) . . ?
C4 Al1 C1 59.97(18) . . ?
C4 Al1 C2 60.41(18) . . ?
C4 Al1 C3 36.90(19) . . ?
C4 Al1 C5 37.05(17) . . ?
C5 Al1 C1 35.50(18) . . ?
C5 Al1 C2 59.53(18) . . ?
N1 O1 Al1 137.5(3) . . ?
O1 N1 C11 106.4(4) . . ?
O1 N1 C15 106.8(3) . . ?
C15 N1 C11 116.3(4) . . ?
Si1 N2 Al1 118.9(2) . . ?
Si2 N2 Si1 119.6(2) . . ?
Si2 N2 Al1 119.6(2) . . ?
C2 C1 Al1 72.4(3) . . ?
C2 C1 C5 108.8(4) . . ?
C2 C1 C6 124.5(5) . . ?
C5 C1 Al1 68.3(3) . . ?
C5 C1 C6 126.7(5) . . ?
C6 C1 Al1 126.9(3) . . ?
C1 C2 Al1 72.9(3) . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 C7 124.0(5) . . ?
C3 C2 Al1 67.6(3) . . ?
C3 C2 C7 128.5(5) . . ?
C7 C2 Al1 128.2(4) . . ?
C2 C3 Al1 76.2(3) . . ?
C2 C3 C8 125.3(5) . . ?
C4 C3 Al1 71.0(3) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C8 124.9(5) . . ?
C8 C3 Al1 129.5(3) . . ?
C3 C4 Al1 72.1(3) . . ?
C3 C4 C5 107.4(4) . . ?
C3 C4 C9 125.7(4) . . ?
C5 C4 Al1 72.7(3) . . ?
C5 C4 C9 126.5(5) . . ?
C9 C4 Al1 125.8(4) . . ?
C1 C5 Al1 76.2(3) . . ?
C1 C5 C4 108.0(4) . . ?
C1 C5 C10 125.9(4) . . ?
C4 C5 Al1 70.2(3) . . ?
C4 C5 C10 124.8(5) . . ?
C10 C5 Al1 129.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 107.9(4) . . ?
N1 C11 C16 106.3(4) . . ?
N1 C11 C17 115.6(4) . . ?
C16 C11 C12 107.6(4) . . ?
C16 C11 C17 108.9(4) . . ?
C17 C11 C12 110.2(4) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.2(4) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C12 C13 C14 108.2(4) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C15 112.9(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N1 C15 C14 108.3(4) . . ?
N1 C15 C18 106.7(4) . . ?
N1 C15 C19 115.6(4) . . ?
C14 C15 C18 107.0(4) . . ?
C19 C15 C14 111.2(5) . . ?
C19 C15 C18 107.6(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Al1 O1 N1 C11 -120.0(4) . . . . ?
Al1 O1 N1 C15 115.1(4) . . . . ?
Al1 C1 C2 C3 -59.1(3) . . . . ?
Al1 C1 C2 C7 124.9(5) . . . . ?
Al1 C1 C5 C4 63.5(3) . . . . ?
Al1 C1 C5 C10 -128.7(5) . . . . ?
Al1 C2 C3 C4 -64.2(3) . . . . ?
Al1 C2 C3 C8 128.9(5) . . . . ?
Al1 C3 C4 C5 -64.6(4) . . . . ?
Al1 C3 C4 C9 121.6(5) . . . . ?
Al1 C4 C5 C1 -67.5(4) . . . . ?
Al1 C4 C5 C10 124.5(5) . . . . ?
O1 Al1 N2 Si1 -81.4(3) . . . . ?
O1 Al1 N2 Si2 82.4(3) . . . . ?
O1 N1 C11 C12 -172.8(4) . . . . ?
O1 N1 C11 C16 72.1(5) . . . . ?
O1 N1 C11 C17 -48.9(5) . . . . ?
O1 N1 C15 C14 173.3(4) . . . . ?
O1 N1 C15 C18 -71.8(5) . . . . ?
O1 N1 C15 C19 47.8(5) . . . . ?
N1 C11 C12 C13 54.6(6) . . . . ?
N2 Al1 O1 N1 -179.1(4) . . . . ?
C1 Al1 O1 N1 -44.3(7) . . . . ?
C1 Al1 N2 Si1 115.9(2) . . . . ?
C1 Al1 N2 Si2 -80.2(3) . . . . ?
C1 C2 C3 Al1 62.5(4) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C8 -168.6(5) . . . . ?
C2 Al1 O1 N1 46.9(7) . . . . ?
C2 Al1 N2 Si1 80.8(3) . . . . ?
C2 Al1 N2 Si2 -115.3(2) . . . . ?
C2 C1 C5 Al1 -61.3(4) . . . . ?
C2 C1 C5 C4 2.2(6) . . . . ?
C2 C1 C5 C10 170.0(5) . . . . ?
C2 C3 C4 Al1 67.7(4) . . . . ?
C2 C3 C4 C5 3.1(6) . . . . ?
C2 C3 C4 C9 -170.6(5) . . . . ?
C3 Al1 O1 N1 36.4(5) . . . . ?
C3 Al1 N2 Si1 58.7(3) . . . . ?
C3 Al1 N2 Si2 -137.5(2) . . . . ?
C3 C4 C5 Al1 64.2(4) . . . . ?
C3 C4 C5 C1 -3.2(6) . . . . ?
C3 C4 C5 C10 -171.2(5) . . . . ?
C4 Al1 O1 N1 0.4(4) . . . . ?
C4 Al1 N2 Si1 99.9(5) . . . . ?
C4 Al1 N2 Si2 -96.2(5) . . . . ?
C5 Al1 O1 N1 -35.5(5) . . . . ?
C5 Al1 N2 Si1 138.5(2) . . . . ?
C5 Al1 N2 Si2 -57.7(3) . . . . ?
C5 C1 C2 Al1 58.8(3) . . . . ?
C5 C1 C2 C3 -0.3(6) . . . . ?
C5 C1 C2 C7 -176.3(5) . . . . ?
C6 C1 C2 Al1 -123.1(5) . . . . ?
C6 C1 C2 C3 177.9(5) . . . . ?
C6 C1 C2 C7 1.9(8) . . . . ?
C6 C1 C5 Al1 120.6(5) . . . . ?
C6 C1 C5 C4 -175.9(5) . . . . ?
C6 C1 C5 C10 -8.1(8) . . . . ?
C7 C2 C3 Al1 -121.7(5) . . . . ?
C7 C2 C3 C4 174.0(5) . . . . ?
C7 C2 C3 C8 7.2(8) . . . . ?
C8 C3 C4 Al1 -125.4(5) . . . . ?
C8 C3 C4 C5 170.0(5) . . . . ?
C8 C3 C4 C9 -3.8(8) . . . . ?
C9 C4 C5 Al1 -122.1(5) . . . . ?
C9 C4 C5 C1 170.4(5) . . . . ?
C9 C4 C5 C10 2.4(8) . . . . ?
C11 N1 C15 C14 54.7(6) . . . . ?
C11 N1 C15 C18 169.6(4) . . . . ?
C11 N1 C15 C19 -70.8(6) . . . . ?
C11 C12 C13 C14 -57.4(6) . . . . ?
C12 C13 C14 C15 57.8(6) . . . . ?
C13 C14 C15 N1 -55.6(6) . . . . ?
C13 C14 C15 C18 -170.2(5) . . . . ?
C13 C14 C15 C19 72.5(6) . . . . ?
C15 N1 C11 C12 -54.0(6) . . . . ?
C15 N1 C11 C16 -169.1(4) . . . . ?
C15 N1 C11 C17 69.9(6) . . . . ?
C16 C11 C12 C13 168.9(5) . . . . ?
C17 C11 C12 C13 -72.5(6) . . . . ?
C20 Si1 N2 Si2 -177.7(3) . . . . ?
C20 Si1 N2 Al1 -13.8(3) . . . . ?
C21 Si1 N2 Si2 -60.0(3) . . . . ?
C21 Si1 N2 Al1 103.9(3) . . . . ?
C22 Si1 N2 Si2 61.4(3) . . . . ?
C22 Si1 N2 Al1 -134.7(3) . . . . ?
C23 Si2 N2 Si1 167.8(3) . . . . ?
C23 Si2 N2 Al1 4.1(3) . . . . ?
C24 Si2 N2 Si1 50.8(4) . . . . ?
C24 Si2 N2 Al1 -112.9(3) . . . . ?
C25 Si2 N2 Si1 -70.2(3) . . . . ?
C25 Si2 N2 Al1 126.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.030
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 95.5
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 144.0
_STOE_evaluation_LANA_max_2theta_desired 144.0
_STOE_evaluation_LANA_mean_redundancy 2.6
_STOE_evaluation_LANA_number_refls_after_OR 13748
_STOE_evaluation_LANA_number_refls_outliers 2753
_STOE_evaluation_LANA_number_refls_total 16501
_STOE_evaluation_LANA_number_refls_unique 5336
_STOE_evaluation_LANA_number_refls_written 13748
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          16.7   31.7   46.7   61.7   76.7   91.7  106.7  121.7  136.7
#----------------------------------------------------------------------------
<Resolution>    4.58   2.71   1.94   1.49   1.24   1.07   0.96   0.88   0.83
N(total)         103    459    719   1116   1934   4226   3484   3021   1439
<Redundancy>     1.6    2.1    1.8    1.8    2.2    3.7    3.1    2.7    1.9
Complet. [%%]    96.6   99.5   98.4   98.3   99.3   98.9   96.3   97.0   81.2
<I/sigma>      132.5   52.5   21.0   13.4    6.4    3.5    2.6    2.1    1.8
R(int)         0.013  0.022  0.042  0.066  0.078  0.128  0.162  0.195  0.248
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1803
_STOE_measurement_max_exposure_per_frame '50.0 s'
_STOE_measurement_mean_exposure_per_frame '50.0 s'
_STOE_measurement_min_exposure_per_frame '50.0 s'
_STOE_measurement_total_exposure_time '44.5 h'
_STOE_measurement_total_frame_number 3203
_STOE_measurement_total_run_number 29
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_i3797
_database_code_depnum_ccdc_archive 'CCDC 2516487'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 Al N Si2 Te'
_chemical_formula_sum            'C22 H38 Al N Si2 Te'
_chemical_formula_weight         527.29
_chemical_melting_point          ?
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1152(15)
_cell_length_b                   11.564(3)
_cell_length_c                   12.5993(17)
_cell_angle_alpha                74.993(15)
_cell_angle_beta                 82.902(12)
_cell_angle_gamma                87.557(17)
_cell_volume                     1272.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11829
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 -4 0.0580
3 -4 5 0.0530
-8 -4 1 0.0650
10 4 0 0.0670
0 -5 -6 0.0060
1 5 -5 0.0680
0 5 6 0.0100

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8828
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 206 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             4714
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+4.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Te1 Te 0.88931(4) 0.58376(3) 0.38133(3) 0.02585(12) Uani 1 1 d . . . . .
Si1 Si 0.69496(16) 0.95457(12) 0.22539(11) 0.0213(3) Uani 1 1 d . . . . .
Al1 Al 0.73577(16) 0.69116(13) 0.22793(11) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.6176(4) 0.8142(4) 0.2518(3) 0.0191(9) Uani 1 1 d . . . . .
C1 C 0.8029(6) 0.6908(4) 0.0598(4) 0.0222(11) Uani 1 1 d . . . . .
Si2 Si 0.43799(15) 0.78106(13) 0.31266(11) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.6824(6) 0.6058(4) 0.1069(4) 0.0223(11) Uani 1 1 d . . . . .
C3 C 0.7482(6) 0.4962(5) 0.1595(4) 0.0271(12) Uani 1 1 d . . . . .
C4 C 0.9021(6) 0.5100(5) 0.1454(4) 0.0273(12) Uani 1 1 d . . . . .
C5 C 0.9358(6) 0.6280(5) 0.0847(4) 0.0254(12) Uani 1 1 d . . . . .
C6 C 0.7839(7) 0.8044(5) -0.0281(4) 0.0314(13) Uani 1 1 d . . . . .
H6A H 0.699056 0.849925 -0.003664 0.047 Uiso 1 1 calc R U . . .
H6B H 0.766756 0.784758 -0.096678 0.047 Uiso 1 1 calc R U . . .
H6C H 0.873383 0.852481 -0.041268 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5300(6) 0.6253(5) 0.0692(5) 0.0338(13) Uani 1 1 d . . . . .
H7A H 0.463009 0.564055 0.116898 0.051 Uiso 1 1 calc R U . . .
H7B H 0.535403 0.619569 -0.007426 0.051 Uiso 1 1 calc R U . . .
H7C H 0.492727 0.704808 0.073782 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6650(8) 0.3857(5) 0.2232(5) 0.0438(16) Uani 1 1 d . . . . .
H8A H 0.698557 0.318474 0.192009 0.066 Uiso 1 1 calc R U . . .
H8B H 0.558945 0.399485 0.218237 0.066 Uiso 1 1 calc R U . . .
H8C H 0.683189 0.366988 0.300901 0.066 Uiso 1 1 calc R U . . .
C9 C 1.0151(8) 0.4165(6) 0.1897(5) 0.0503(19) Uani 1 1 d . . . . .
H9A H 1.078144 0.396823 0.127808 0.076 Uiso 1 1 calc R U . . .
H9B H 0.964415 0.344319 0.235401 0.076 Uiso 1 1 calc R U . . .
H9C H 1.076038 0.447753 0.234611 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0875(6) 0.6780(6) 0.0546(5) 0.0385(15) Uani 1 1 d . . . . .
H10A H 1.081878 0.762450 0.014138 0.058 Uiso 1 1 calc R U . . .
H10B H 1.146462 0.633217 0.007846 0.058 Uiso 1 1 calc R U . . .
H10C H 1.134126 0.671316 0.122045 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8535(6) 0.7005(4) 0.4888(4) 0.0222(11) Uani 1 1 d . . . . .
C12 C 0.7263(6) 0.6992(5) 0.5602(4) 0.0230(11) Uani 1 1 d . . . . .
H12 H 0.647656 0.648153 0.559369 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7114(6) 0.7705(5) 0.6326(4) 0.0294(13) Uani 1 1 d . . . . .
H13 H 0.622810 0.768681 0.681439 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8259(6) 0.8456(5) 0.6348(4) 0.0310(13) Uani 1 1 d . . . . .
H14 H 0.815492 0.895714 0.684358 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9543(7) 0.8466(5) 0.5645(4) 0.0315(13) Uani 1 1 d . . . . .
H15 H 1.033697 0.896163 0.566833 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9683(6) 0.7759(5) 0.4904(4) 0.0268(12) Uani 1 1 d . . . . .
H16 H 1.056087 0.778586 0.440654 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6037(6) 1.0669(5) 0.1175(4) 0.0317(13) Uani 1 1 d . . . . .
H17A H 0.604674 1.036868 0.051526 0.048 Uiso 1 1 calc R U . . .
H17B H 0.657427 1.142556 0.098124 0.048 Uiso 1 1 calc R U . . .
H17C H 0.501343 1.080197 0.146477 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8951(6) 0.9451(5) 0.1771(5) 0.0363(14) Uani 1 1 d . . . . .
H18A H 0.942091 0.882007 0.230672 0.054 Uiso 1 1 calc R U . . .
H18B H 0.941664 1.021942 0.170170 0.054 Uiso 1 1 calc R U . . .
H18C H 0.907227 0.926257 0.104994 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6828(7) 1.0160(5) 0.3488(4) 0.0334(14) Uani 1 1 d . . . . .
H19A H 0.579027 1.032607 0.371826 0.050 Uiso 1 1 calc R U . . .
H19B H 0.739098 1.090298 0.330347 0.050 Uiso 1 1 calc R U . . .
H19C H 0.723712 0.957505 0.409364 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2994(6) 0.8494(5) 0.2161(4) 0.0295(12) Uani 1 1 d . . . . .
H20A H 0.301365 0.936822 0.201847 0.044 Uiso 1 1 calc R U . . .
H20B H 0.200498 0.820680 0.249548 0.044 Uiso 1 1 calc R U . . .
H20C H 0.323762 0.826659 0.146202 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4164(6) 0.6147(5) 0.3539(5) 0.0308(13) Uani 1 1 d . . . . .
H21A H 0.434134 0.583801 0.287922 0.046 Uiso 1 1 calc R U . . .
H21B H 0.315893 0.594739 0.389977 0.046 Uiso 1 1 calc R U . . .
H21C H 0.487875 0.578526 0.405314 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3887(6) 0.8329(5) 0.4409(4) 0.0325(13) Uani 1 1 d . . . . .
H22A H 0.471950 0.817413 0.485228 0.049 Uiso 1 1 calc R U . . .
H22B H 0.301753 0.789640 0.484010 0.049 Uiso 1 1 calc R U . . .
H22C H 0.366561 0.918990 0.421003 0.049 Uiso 1 1 calc R U . . .


_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
Te1 Al1 2.5522(14) . ?
Te1 C11 2.135(5) . ?
Si1 N1 1.733(4) . ?
Si1 C17 1.870(5) . ?
Si1 C18 1.859(6) . ?
Si1 C19 1.860(6) . ?
Al1 N1 1.813(4) . ?
Al1 C1 2.132(5) . ?
Al1 C2 2.130(5) . ?
N1 Si2 1.734(4) . ?
C1 C2 1.468(7) . ?
C1 C5 1.413(7) . ?
C1 C6 1.501(7) . ?
Si2 C20 1.870(5) . ?
Si2 C21 1.870(6) . ?
Si2 C22 1.864(6) . ?
C2 C3 1.415(7) . ?
C2 C7 1.513(7) . ?
C3 C4 1.403(8) . ?
C3 C8 1.501(8) . ?
C4 C5 1.407(8) . ?
C4 C9 1.508(7) . ?
C5 C10 1.489(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.376(7) . ?
C11 C16 1.395(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C11 Te1 Al1 100.33(13) . . ?
N1 Si1 C17 111.5(2) . . ?
N1 Si1 C18 109.2(2) . . ?
N1 Si1 C19 113.9(2) . . ?
C18 Si1 C17 109.1(3) . . ?
C18 Si1 C19 106.3(3) . . ?
C19 Si1 C17 106.7(3) . . ?
N1 Al1 Te1 117.59(13) . . ?
N1 Al1 C1 116.74(19) . . ?
N1 Al1 C2 117.38(19) . . ?
C1 Al1 Te1 121.06(14) . . ?
C2 Al1 Te1 121.21(15) . . ?
C2 Al1 C1 40.3(2) . . ?
Si1 N1 Al1 118.4(2) . . ?
Si1 N1 Si2 123.7(2) . . ?
Si2 N1 Al1 117.6(2) . . ?
C2 C1 Al1 69.8(3) . . ?
C2 C1 C6 122.7(4) . . ?
C5 C1 Al1 93.1(3) . . ?
C5 C1 C2 106.6(4) . . ?
C5 C1 C6 127.7(5) . . ?
C6 C1 Al1 118.2(4) . . ?
N1 Si2 C20 111.7(2) . . ?
N1 Si2 C21 108.7(2) . . ?
N1 Si2 C22 113.7(2) . . ?
C21 Si2 C20 109.1(3) . . ?
C22 Si2 C20 106.9(3) . . ?
C22 Si2 C21 106.4(3) . . ?
C1 C2 Al1 69.9(3) . . ?
C1 C2 C7 122.3(4) . . ?
C3 C2 Al1 92.5(3) . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 C7 127.6(5) . . ?
C7 C2 Al1 118.8(4) . . ?
C2 C3 C8 125.1(5) . . ?
C4 C3 C2 108.7(5) . . ?
C4 C3 C8 126.2(5) . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 C9 126.6(6) . . ?
C5 C4 C9 124.6(6) . . ?
C1 C5 C10 126.1(5) . . ?
C4 C5 C1 109.0(5) . . ?
C4 C5 C10 124.9(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Te1 122.7(4) . . ?
C12 C11 C16 119.2(5) . . ?
C16 C11 Te1 118.0(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Te1 Al1 N1 Si1 83.5(2) . . . . ?
Te1 Al1 N1 Si2 -90.2(2) . . . . ?
Te1 C11 C12 C13 176.0(4) . . . . ?
Te1 C11 C16 C15 -175.3(4) . . . . ?
Si1 N1 Si2 C20 72.2(3) . . . . ?
Si1 N1 Si2 C21 -167.3(3) . . . . ?
Si1 N1 Si2 C22 -49.0(3) . . . . ?
Al1 N1 Si2 C20 -114.4(3) . . . . ?
Al1 N1 Si2 C21 6.0(3) . . . . ?
Al1 N1 Si2 C22 124.4(3) . . . . ?
Al1 C1 C2 C3 -86.3(4) . . . . ?
Al1 C1 C2 C7 112.1(5) . . . . ?
Al1 C1 C5 C4 69.2(4) . . . . ?
Al1 C1 C5 C10 -109.5(5) . . . . ?
Al1 C2 C3 C4 -70.5(4) . . . . ?
Al1 C2 C3 C8 107.4(5) . . . . ?
C1 Al1 N1 Si1 -72.8(3) . . . . ?
C1 Al1 N1 Si2 113.5(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C8 177.1(5) . . . . ?
C2 Al1 N1 Si1 -118.2(3) . . . . ?
C2 Al1 N1 Si2 68.0(3) . . . . ?
C2 C1 C5 C4 -0.6(6) . . . . ?
C2 C1 C5 C10 -179.3(5) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C9 178.8(5) . . . . ?
C3 C4 C5 C1 0.2(6) . . . . ?
C3 C4 C5 C10 178.9(5) . . . . ?
C5 C1 C2 Al1 87.2(4) . . . . ?
C5 C1 C2 C3 0.9(6) . . . . ?
C5 C1 C2 C7 -160.7(5) . . . . ?
C6 C1 C2 Al1 -111.2(5) . . . . ?
C6 C1 C2 C3 162.5(5) . . . . ?
C6 C1 C2 C7 0.9(8) . . . . ?
C6 C1 C5 C4 -161.0(5) . . . . ?
C6 C1 C5 C10 20.3(8) . . . . ?
C7 C2 C3 C4 159.5(5) . . . . ?
C7 C2 C3 C8 -22.6(9) . . . . ?
C8 C3 C4 C5 -177.4(5) . . . . ?
C8 C3 C4 C9 1.0(9) . . . . ?
C9 C4 C5 C1 -178.3(5) . . . . ?
C9 C4 C5 C10 0.4(8) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C11 C16 C15 1.0(7) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C14 C15 C16 C11 -1.8(7) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
C17 Si1 N1 Al1 120.0(3) . . . . ?
C17 Si1 N1 Si2 -66.7(3) . . . . ?
C18 Si1 N1 Al1 -0.7(3) . . . . ?
C18 Si1 N1 Si2 172.6(3) . . . . ?
C19 Si1 N1 Al1 -119.3(3) . . . . ?
C19 Si1 N1 Si2 54.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '120.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   16.0
_STOE_evaluation_integration_B   5.0
_STOE_evaluation_integration_EMS 0.025
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 97.1
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 54.2
_STOE_evaluation_LANA_max_2theta_desired 54.2
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 10081
_STOE_evaluation_LANA_number_refls_outliers 1043
_STOE_evaluation_LANA_number_refls_total 11124
_STOE_evaluation_LANA_number_refls_unique 5448
_STOE_evaluation_LANA_number_refls_written 10081
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.6   11.4   17.2   23.0   28.8   34.6   40.4   46.2   52.0
#----------------------------------------------------------------------------
<Resolution>    6.51   3.45   2.34   1.76   1.42   1.19   1.03   0.90   0.82
N(total)          46    202    446    758   1124   1629   2058   2606   2255
<Redundancy>     1.9    2.0    2.0    2.0    1.9    1.9    1.9    1.8    1.8
Complet. [%%]    95.2   97.8   98.5   99.7   99.6   99.9   99.7   99.8   89.1
<I/sigma>      219.8  172.4   94.1   65.8   35.5   23.3   12.0    6.2    2.9
R(int)         0.066  0.021  0.028  0.026  0.041  0.049  0.081  0.116  0.178
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3797
_STOE_measurement_max_exposure_per_frame '300.0 s'
_STOE_measurement_mean_exposure_per_frame '300.0 s'
_STOE_measurement_min_exposure_per_frame '300.0 s'
_STOE_measurement_total_exposure_time '17.2 h'
_STOE_measurement_total_frame_number 206
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_sv1752a
_database_code_depnum_ccdc_archive 'CCDC 2516486'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 Al N Se Si2'
_chemical_formula_sum            'C22 H38 Al N Se Si2'
_chemical_formula_weight         478.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5257(12)
_cell_length_b                   16.5954(17)
_cell_length_c                   16.708(2)
_cell_angle_alpha                97.633(9)
_cell_angle_beta                 101.799(9)
_cell_angle_gamma                97.348(9)
_cell_volume                     2529.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11704
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 0 0.0380
-1 2 1 0.0240
-2 1 -8 0.0210
2 -1 7 0.0130
-3 -6 4 0.0290
2 5 -3 0.0340
5 -3 -6 0.0570

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24504
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.303
_diffrn_reflns_theta_min         3.532
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
 3211 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5958
_reflns_number_total             9541
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+8.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1865
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
1.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se2 Se 0.30858(9) -0.00772(4) 0.25953(5) 0.0488(2) Uani 1 1 d . . . . .
Al2 Al 0.3724(2) 0.11563(12) 0.21189(13) 0.0378(4) Uani 1 1 d . . . . .
N2 N 0.3268(6) 0.2064(3) 0.2659(3) 0.0381(12) Uani 1 1 d . . . . .
Si3 Si 0.16678(19) 0.24215(11) 0.22791(12) 0.0375(4) Uani 1 1 d . . . . .
Si4 Si 0.4522(2) 0.25598(11) 0.35591(12) 0.0432(4) Uani 1 1 d . . . . .
C23 C 0.5404(8) 0.1379(4) 0.1461(5) 0.0445(16) Uani 1 1 d . . . . .
C24 C 0.5784(8) 0.0612(5) 0.1617(5) 0.0524(19) Uani 1 1 d . . . . .
C25 C 0.4713(10) -0.0005(5) 0.1149(6) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.3590(9) 0.0343(6) 0.0702(5) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.4001(8) 0.1226(5) 0.0890(4) 0.0469(17) Uani 1 1 d . . . . .
C28 C 0.6399(9) 0.2195(5) 0.1666(6) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.586698 0.262980 0.184117 0.090 Uiso 1 1 calc R U . . .
H28B H 0.674891 0.231286 0.117501 0.090 Uiso 1 1 calc R U . . .
H28C H 0.722757 0.217436 0.211579 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7147(9) 0.0478(5) 0.2202(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.777483 0.100852 0.242728 0.101 Uiso 1 1 calc R U . . .
H29B H 0.766799 0.011599 0.189884 0.101 Uiso 1 1 calc R U . . .
H29C H 0.687968 0.022159 0.265661 0.101 Uiso 1 1 calc R U . . .
C30 C 0.4721(14) -0.0924(5) 0.1135(9) 0.105(5) Uani 1 1 d . . . . .
H30A H 0.564056 -0.106137 0.102324 0.158 Uiso 1 1 calc R U . . .
H30B H 0.391170 -0.123472 0.069879 0.158 Uiso 1 1 calc R U . . .
H30C H 0.461694 -0.106574 0.167266 0.158 Uiso 1 1 calc R U . . .
C31 C 0.2217(12) -0.0094(8) 0.0141(7) 0.102(4) Uani 1 1 d . . . . .
H31A H 0.160950 -0.037152 0.046232 0.153 Uiso 1 1 calc R U . . .
H31B H 0.243419 -0.050277 -0.027734 0.153 Uiso 1 1 calc R U . . .
H31C H 0.169901 0.030344 -0.013392 0.153 Uiso 1 1 calc R U . . .
C32 C 0.3401(11) 0.1860(7) 0.0422(6) 0.082(3) Uani 1 1 d . . . . .
H32A H 0.244468 0.162174 0.006865 0.123 Uiso 1 1 calc R U . . .
H32B H 0.405883 0.203966 0.007717 0.123 Uiso 1 1 calc R U . . .
H32C H 0.330513 0.233280 0.081438 0.123 Uiso 1 1 calc R U . . .
C33 C 0.2458(8) 0.0302(4) 0.3585(5) 0.0450(16) Uani 1 1 d . . . . .
C34 C 0.1089(9) 0.0505(4) 0.3544(5) 0.0508(18) Uani 1 1 d . . . . .
H34 H 0.046542 0.049046 0.301770 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0610(10) 0.0728(5) 0.4255(5) 0.058(2) Uani 1 1 d . . . . .
H35 H -0.033164 0.087248 0.421648 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1504(11) 0.0741(5) 0.5027(6) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.117225 0.088760 0.551750 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2864(10) 0.0540(5) 0.5077(5) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.348378 0.055123 0.560373 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3344(10) 0.0319(5) 0.4352(5) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.428970 0.017968 0.438922 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0467(8) 0.1587(5) 0.1457(5) 0.0521(18) Uani 1 1 d . . . . .
H39A H 0.092234 0.149634 0.098439 0.078 Uiso 1 1 calc R U . . .
H39B H -0.048040 0.175528 0.127433 0.078 Uiso 1 1 calc R U . . .
H39C H 0.033558 0.107588 0.168647 0.078 Uiso 1 1 calc R U . . .
C40 C 0.0611(9) 0.2670(4) 0.3078(5) 0.0509(18) Uani 1 1 d . . . . .
H40A H 0.050982 0.220833 0.338361 0.076 Uiso 1 1 calc R U . . .
H40B H -0.035405 0.276412 0.280731 0.076 Uiso 1 1 calc R U . . .
H40C H 0.112202 0.316658 0.346398 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2005(8) 0.3382(5) 0.1826(5) 0.0492(17) Uani 1 1 d . . . . .
H41A H 0.122727 0.337103 0.133758 0.074 Uiso 1 1 calc R U . . .
H41B H 0.294045 0.341437 0.166353 0.074 Uiso 1 1 calc R U . . .
H41C H 0.202478 0.386365 0.223929 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3789(9) 0.2682(5) 0.4514(5) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.316054 0.310618 0.448692 0.086 Uiso 1 1 calc R U . . .
H42B H 0.459558 0.284678 0.500136 0.086 Uiso 1 1 calc R U . . .
H42C H 0.322540 0.215805 0.455401 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5326(9) 0.3612(4) 0.3445(5) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.571952 0.357914 0.294537 0.081 Uiso 1 1 calc R U . . .
H43B H 0.610765 0.384557 0.393125 0.081 Uiso 1 1 calc R U . . .
H43C H 0.457296 0.396539 0.339711 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6009(8) 0.1928(5) 0.3754(5) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.558953 0.136053 0.376954 0.084 Uiso 1 1 calc R U . . .
H44B H 0.667851 0.216061 0.428614 0.084 Uiso 1 1 calc R U . . .
H44C H 0.653723 0.193052 0.330892 0.084 Uiso 1 1 calc R U . . .
Se1 Se 0.94430(8) 0.49768(4) 0.30382(5) 0.0400(2) Uani 1 1 d . . . . .
Si1 Si 0.9987(2) 0.66025(11) 0.12404(12) 0.0393(4) Uani 1 1 d . . . . .
Al1 Al 1.0547(2) 0.63341(10) 0.30403(12) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.9566(5) 0.6796(3) 0.2201(3) 0.0334(11) Uani 1 1 d . . . . .
C1 C 1.1788(7) 0.7244(4) 0.4058(4) 0.0364(14) Uani 1 1 d . . . . .
Si2 Si 0.82251(19) 0.73606(10) 0.23912(11) 0.0363(4) Uani 1 1 d . . . . .
C2 C 1.2713(7) 0.7050(4) 0.3522(4) 0.0362(14) Uani 1 1 d . . . . .
C3 C 1.3043(7) 0.6257(4) 0.3599(4) 0.0375(14) Uani 1 1 d . . . . .
C4 C 1.2374(7) 0.5960(4) 0.4209(4) 0.0369(14) Uani 1 1 d . . . . .
C5 C 1.1575(7) 0.6560(4) 0.4495(4) 0.0365(14) Uani 1 1 d . . . . .
C6 C 1.1444(8) 0.8093(4) 0.4303(5) 0.0496(18) Uani 1 1 d . . . . .
H6A H 1.096252 0.829233 0.380806 0.074 Uiso 1 1 calc R U . . .
H6B H 1.234627 0.846966 0.457044 0.074 Uiso 1 1 calc R U . . .
H6C H 1.079930 0.806806 0.469049 0.074 Uiso 1 1 calc R U . . .
C7 C 1.3383(8) 0.7666(5) 0.3057(5) 0.0527(19) Uani 1 1 d . . . . .
H7A H 1.373480 0.737242 0.260837 0.079 Uiso 1 1 calc R U . . .
H7B H 1.419658 0.803845 0.343937 0.079 Uiso 1 1 calc R U . . .
H7C H 1.264918 0.798619 0.282403 0.079 Uiso 1 1 calc R U . . .
C8 C 1.4013(7) 0.5797(4) 0.3173(5) 0.0478(17) Uani 1 1 d . . . . .
H8A H 1.348818 0.524942 0.290474 0.072 Uiso 1 1 calc R U . . .
H8B H 1.487739 0.574025 0.358158 0.072 Uiso 1 1 calc R U . . .
H8C H 1.430710 0.610072 0.275389 0.072 Uiso 1 1 calc R U . . .
C9 C 1.2490(8) 0.5136(4) 0.4472(5) 0.0487(18) Uani 1 1 d . . . . .
H9A H 1.349998 0.512195 0.474195 0.073 Uiso 1 1 calc R U . . .
H9B H 1.217961 0.470206 0.398404 0.073 Uiso 1 1 calc R U . . .
H9C H 1.186607 0.504457 0.486117 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0693(8) 0.6492(5) 0.5123(5) 0.0515(18) Uani 1 1 d . . . . .
H10A H 1.066740 0.704267 0.540933 0.077 Uiso 1 1 calc R U . . .
H10B H 1.112393 0.616295 0.552519 0.077 Uiso 1 1 calc R U . . .
H10C H 0.970128 0.622339 0.484920 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7937(7) 0.4691(3) 0.2034(4) 0.0324(13) Uani 1 1 d . . . . .
C12 C 0.8173(8) 0.4190(4) 0.1352(5) 0.0443(16) Uani 1 1 d . . . . .
H12 H 0.909585 0.402682 0.136527 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7060(9) 0.3933(4) 0.0659(5) 0.0503(18) Uani 1 1 d . . . . .
H13 H 0.721938 0.358296 0.019915 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5726(9) 0.4174(4) 0.0621(5) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.497605 0.399942 0.013435 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5480(8) 0.4666(4) 0.1287(5) 0.0480(18) Uani 1 1 d . . . . .
H15 H 0.455483 0.482918 0.126641 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6587(7) 0.4925(4) 0.1995(4) 0.0415(15) Uani 1 1 d . . . . .
H16 H 0.641351 0.526649 0.245583 0.050 Uiso 1 1 calc R U . . .
C17 C 1.1392(9) 0.5905(4) 0.1313(5) 0.0494(17) Uani 1 1 d . . . . .
H17A H 1.231918 0.620917 0.165095 0.074 Uiso 1 1 calc R U . . .
H17B H 1.151177 0.570477 0.075587 0.074 Uiso 1 1 calc R U . . .
H17C H 1.107926 0.543580 0.156969 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0726(9) 0.7564(5) 0.0888(5) 0.0518(18) Uani 1 1 d . . . . .
H18A H 0.999587 0.793139 0.083902 0.078 Uiso 1 1 calc R U . . .
H18B H 1.096191 0.742017 0.034869 0.078 Uiso 1 1 calc R U . . .
H18C H 1.160551 0.784268 0.129382 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8393(8) 0.6085(4) 0.0394(4) 0.0472(17) Uani 1 1 d . . . . .
H19A H 0.780879 0.566519 0.060181 0.071 Uiso 1 1 calc R U . . .
H19B H 0.873955 0.582427 -0.007436 0.071 Uiso 1 1 calc R U . . .
H19C H 0.779810 0.649505 0.021164 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8764(9) 0.8495(4) 0.2408(5) 0.0511(19) Uani 1 1 d . . . . .
H20A H 0.972579 0.868434 0.277601 0.077 Uiso 1 1 calc R U . . .
H20B H 0.805222 0.879597 0.261017 0.077 Uiso 1 1 calc R U . . .
H20C H 0.879648 0.859411 0.184626 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7782(7) 0.7179(4) 0.3395(5) 0.0449(16) Uani 1 1 d . . . . .
H21A H 0.741479 0.659335 0.336103 0.067 Uiso 1 1 calc R U . . .
H21B H 0.703790 0.750609 0.351072 0.067 Uiso 1 1 calc R U . . .
H21C H 0.865875 0.734214 0.384073 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6474(7) 0.7070(5) 0.1605(5) 0.0476(17) Uani 1 1 d . . . . .
H22A H 0.661334 0.721004 0.107230 0.071 Uiso 1 1 calc R U . . .
H22B H 0.574270 0.736957 0.178702 0.071 Uiso 1 1 calc R U . . .
H22C H 0.614434 0.647581 0.154279 0.071 Uiso 1 1 calc R U . . .


_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
Se2 Al2 2.346(2) . ?
Se2 C33 1.927(7) . ?
Al2 N2 1.799(6) . ?
Al2 C23 2.141(7) . ?
Al2 C24 2.509(8) . ?
Al2 C27 2.139(7) . ?
N2 Si3 1.736(5) . ?
N2 Si4 1.747(5) . ?
Si3 C39 1.886(7) . ?
Si3 C40 1.864(7) . ?
Si3 C41 1.873(7) . ?
Si4 C42 1.865(8) . ?
Si4 C43 1.866(7) . ?
Si4 C44 1.870(8) . ?
C23 C24 1.409(9) . ?
C23 C27 1.445(10) . ?
C23 C28 1.506(10) . ?
C24 C25 1.377(12) . ?
C24 C29 1.518(11) . ?
C25 C26 1.408(13) . ?
C25 C30 1.522(12) . ?
C26 C27 1.442(12) . ?
C26 C31 1.480(12) . ?
C27 C32 1.495(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.379(11) . ?
C33 C38 1.377(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(12) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Se1 Al1 2.3601(18) . ?
Se1 C11 1.931(6) . ?
Si1 N1 1.731(6) . ?
Si1 C17 1.874(8) . ?
Si1 C18 1.876(7) . ?
Si1 C19 1.873(7) . ?
Al1 N1 1.833(5) . ?
Al1 C1 2.146(6) . ?
Al1 C2 2.181(6) . ?
Al1 C3 2.396(6) . ?
Al1 C5 2.387(6) . ?
N1 Si2 1.734(5) . ?
C1 C2 1.414(9) . ?
C1 C5 1.444(9) . ?
C1 C6 1.511(9) . ?
Si2 C20 1.881(7) . ?
Si2 C21 1.864(7) . ?
Si2 C22 1.863(7) . ?
C2 C3 1.407(9) . ?
C2 C7 1.518(9) . ?
C3 C4 1.416(9) . ?
C3 C8 1.500(10) . ?
C4 C5 1.420(9) . ?
C4 C9 1.503(8) . ?
C5 C10 1.478(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(9) . ?
C11 C16 1.381(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C33 Se2 Al2 102.4(2) . . ?
Se2 Al2 C24 91.19(18) . . ?
N2 Al2 Se2 115.66(19) . . ?
N2 Al2 C23 115.2(3) . . ?
N2 Al2 C24 142.0(3) . . ?
N2 Al2 C27 115.8(3) . . ?
C23 Al2 Se2 125.1(2) . . ?
C23 Al2 C24 34.1(2) . . ?
C27 Al2 Se2 124.2(2) . . ?
C27 Al2 C23 39.4(3) . . ?
C27 Al2 C24 58.9(3) . . ?
Si3 N2 Al2 120.6(3) . . ?
Si3 N2 Si4 122.8(3) . . ?
Si4 N2 Al2 116.6(3) . . ?
N2 Si3 C39 108.2(3) . . ?
N2 Si3 C40 113.7(3) . . ?
N2 Si3 C41 112.1(3) . . ?
C40 Si3 C39 106.9(4) . . ?
C40 Si3 C41 106.2(3) . . ?
C41 Si3 C39 109.5(4) . . ?
N2 Si4 C42 115.2(3) . . ?
N2 Si4 C43 111.6(3) . . ?
N2 Si4 C44 107.6(3) . . ?
C42 Si4 C43 106.5(4) . . ?
C42 Si4 C44 106.9(4) . . ?
C43 Si4 C44 108.7(4) . . ?
C24 C23 Al2 87.4(4) . . ?
C24 C23 C27 107.9(7) . . ?
C24 C23 C28 126.6(7) . . ?
C27 C23 Al2 70.2(4) . . ?
C27 C23 C28 123.9(6) . . ?
C28 C23 Al2 119.7(6) . . ?
C23 C24 Al2 58.5(4) . . ?
C23 C24 C29 126.2(8) . . ?
C25 C24 Al2 84.2(5) . . ?
C25 C24 C23 108.9(7) . . ?
C25 C24 C29 125.0(7) . . ?
C29 C24 Al2 122.8(6) . . ?
C24 C25 C26 109.6(7) . . ?
C24 C25 C30 125.2(9) . . ?
C26 C25 C30 125.1(9) . . ?
C25 C26 C27 107.6(7) . . ?
C25 C26 C31 127.7(10) . . ?
C27 C26 C31 124.7(10) . . ?
C23 C27 Al2 70.4(4) . . ?
C23 C27 C32 123.3(8) . . ?
C26 C27 Al2 87.9(5) . . ?
C26 C27 C23 106.0(6) . . ?
C26 C27 C32 128.2(8) . . ?
C32 C27 Al2 121.0(5) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Se2 121.1(6) . . ?
C38 C33 Se2 119.9(6) . . ?
C38 C33 C34 118.8(7) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(8) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(9) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(8) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.6(8) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C11 Se1 Al1 105.78(17) . . ?
N1 Si1 C17 108.2(3) . . ?
N1 Si1 C18 112.7(3) . . ?
N1 Si1 C19 113.5(3) . . ?
C17 Si1 C18 108.6(4) . . ?
C19 Si1 C17 107.7(3) . . ?
C19 Si1 C18 106.0(3) . . ?
Se1 Al1 C3 100.87(16) . . ?
Se1 Al1 C5 93.06(16) . . ?
N1 Al1 Se1 112.08(17) . . ?
N1 Al1 C1 112.3(2) . . ?
N1 Al1 C2 109.3(2) . . ?
N1 Al1 C3 135.5(2) . . ?
N1 Al1 C5 143.6(2) . . ?
C1 Al1 Se1 129.63(19) . . ?
C1 Al1 C2 38.1(3) . . ?
C1 Al1 C3 60.2(2) . . ?
C1 Al1 C5 36.6(2) . . ?
C2 Al1 Se1 135.61(18) . . ?
C2 Al1 C3 35.4(2) . . ?
C2 Al1 C5 60.5(2) . . ?
C5 Al1 C3 57.5(2) . . ?
Si1 N1 Al1 117.5(3) . . ?
Si1 N1 Si2 123.5(3) . . ?
Si2 N1 Al1 119.0(3) . . ?
C2 C1 Al1 72.3(4) . . ?
C2 C1 C5 107.7(5) . . ?
C2 C1 C6 125.2(6) . . ?
C5 C1 Al1 80.8(4) . . ?
C5 C1 C6 125.0(6) . . ?
C6 C1 Al1 125.9(4) . . ?
N1 Si2 C20 112.6(3) . . ?
N1 Si2 C21 109.2(3) . . ?
N1 Si2 C22 114.3(3) . . ?
C21 Si2 C20 110.2(4) . . ?
C22 Si2 C20 104.7(3) . . ?
C22 Si2 C21 105.5(3) . . ?
C1 C2 Al1 69.6(4) . . ?
C1 C2 C7 123.5(6) . . ?
C3 C2 Al1 80.7(4) . . ?
C3 C2 C1 108.5(6) . . ?
C3 C2 C7 127.5(6) . . ?
C7 C2 Al1 122.4(5) . . ?
C2 C3 Al1 63.9(3) . . ?
C2 C3 C4 108.4(6) . . ?
C2 C3 C8 128.0(6) . . ?
C4 C3 Al1 78.8(4) . . ?
C4 C3 C8 123.4(6) . . ?
C8 C3 Al1 126.4(5) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 C9 124.2(6) . . ?
C5 C4 C9 127.4(6) . . ?
C1 C5 Al1 62.6(3) . . ?
C1 C5 C10 126.9(6) . . ?
C4 C5 Al1 79.1(4) . . ?
C4 C5 C1 107.0(6) . . ?
C4 C5 C10 126.1(6) . . ?
C10 C5 Al1 123.1(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Se1 119.6(5) . . ?
C16 C11 Se1 121.3(5) . . ?
C16 C11 C12 118.9(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.7(7) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.7 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Se2 Al2 N2 Si3 -95.7(3) . . . . ?
Se2 Al2 N2 Si4 85.3(3) . . . . ?
Se2 C33 C34 C35 176.0(5) . . . . ?
Se2 C33 C38 C37 -175.7(6) . . . . ?
Al2 N2 Si3 C39 13.8(5) . . . . ?
Al2 N2 Si3 C40 132.3(4) . . . . ?
Al2 N2 Si3 C41 -107.2(4) . . . . ?
Al2 N2 Si4 C42 -123.1(4) . . . . ?
Al2 N2 Si4 C43 115.3(4) . . . . ?
Al2 N2 Si4 C44 -4.0(4) . . . . ?
Al2 C23 C24 C25 70.4(6) . . . . ?
Al2 C23 C24 C29 -109.8(8) . . . . ?
Al2 C23 C27 C26 -81.8(5) . . . . ?
Al2 C23 C27 C32 114.8(7) . . . . ?
Al2 C24 C25 C26 51.7(6) . . . . ?
Al2 C24 C25 C30 -126.8(8) . . . . ?
Si3 N2 Si4 C42 58.0(5) . . . . ?
Si3 N2 Si4 C43 -63.7(5) . . . . ?
Si3 N2 Si4 C44 177.1(4) . . . . ?
Si4 N2 Si3 C39 -167.3(4) . . . . ?
Si4 N2 Si3 C40 -48.8(5) . . . . ?
Si4 N2 Si3 C41 71.8(5) . . . . ?
C23 Al2 N2 Si3 105.7(4) . . . . ?
C23 Al2 N2 Si4 -73.3(4) . . . . ?
C23 C24 C25 C26 -2.2(9) . . . . ?
C23 C24 C25 C30 179.4(8) . . . . ?
C24 Al2 N2 Si3 133.5(4) . . . . ?
C24 Al2 N2 Si4 -45.4(6) . . . . ?
C24 C23 C27 Al2 80.4(5) . . . . ?
C24 C23 C27 C26 -1.4(8) . . . . ?
C24 C23 C27 C32 -164.8(7) . . . . ?
C24 C25 C26 C27 1.3(9) . . . . ?
C24 C25 C26 C31 -178.3(8) . . . . ?
C25 C26 C27 Al2 -68.8(6) . . . . ?
C25 C26 C27 C23 0.1(8) . . . . ?
C25 C26 C27 C32 162.4(8) . . . . ?
C27 Al2 N2 Si3 61.8(4) . . . . ?
C27 Al2 N2 Si4 -117.1(3) . . . . ?
C27 C23 C24 Al2 -68.2(5) . . . . ?
C27 C23 C24 C25 2.2(9) . . . . ?
C27 C23 C24 C29 -178.0(7) . . . . ?
C28 C23 C24 Al2 125.8(9) . . . . ?
C28 C23 C24 C25 -163.8(8) . . . . ?
C28 C23 C24 C29 16.0(13) . . . . ?
C28 C23 C27 Al2 -113.1(7) . . . . ?
C28 C23 C27 C26 165.1(7) . . . . ?
C28 C23 C27 C32 1.7(12) . . . . ?
C29 C24 C25 C26 178.0(8) . . . . ?
C29 C24 C25 C30 -0.5(13) . . . . ?
C30 C25 C26 C27 179.7(8) . . . . ?
C30 C25 C26 C31 0.1(14) . . . . ?
C31 C26 C27 Al2 110.8(8) . . . . ?
C31 C26 C27 C23 179.7(8) . . . . ?
C31 C26 C27 C32 -18.0(13) . . . . ?
C33 C34 C35 C36 -0.8(11) . . . . ?
C34 C33 C38 C37 -0.1(11) . . . . ?
C34 C35 C36 C37 0.8(11) . . . . ?
C35 C36 C37 C38 -0.4(12) . . . . ?
C36 C37 C38 C33 0.1(12) . . . . ?
C38 C33 C34 C35 0.5(10) . . . . ?
Se1 Al1 N1 Si1 -85.5(3) . . . . ?
Se1 Al1 N1 Si2 91.8(3) . . . . ?
Se1 C11 C12 C13 174.9(5) . . . . ?
Se1 C11 C16 C15 -175.3(5) . . . . ?
Si1 N1 Si2 C20 -72.8(4) . . . . ?
Si1 N1 Si2 C21 164.5(3) . . . . ?
Si1 N1 Si2 C22 46.6(4) . . . . ?
Al1 N1 Si2 C20 110.1(4) . . . . ?
Al1 N1 Si2 C21 -12.6(4) . . . . ?
Al1 N1 Si2 C22 -130.5(3) . . . . ?
Al1 C1 C2 C3 -72.2(4) . . . . ?
Al1 C1 C2 C7 116.1(6) . . . . ?
Al1 C1 C5 C4 67.5(4) . . . . ?
Al1 C1 C5 C10 -112.4(6) . . . . ?
Al1 C2 C3 C4 -67.1(5) . . . . ?
Al1 C2 C3 C8 117.1(7) . . . . ?
Al1 C3 C4 C5 -55.4(4) . . . . ?
Al1 C3 C4 C9 123.2(6) . . . . ?
C1 Al1 N1 Si1 118.8(3) . . . . ?
C1 Al1 N1 Si2 -63.8(4) . . . . ?
C1 C2 C3 Al1 64.7(4) . . . . ?
C1 C2 C3 C4 -2.3(7) . . . . ?
C1 C2 C3 C8 -178.2(6) . . . . ?
C2 Al1 N1 Si1 78.1(3) . . . . ?
C2 Al1 N1 Si2 -104.6(3) . . . . ?
C2 C1 C5 Al1 -67.9(4) . . . . ?
C2 C1 C5 C4 -0.4(7) . . . . ?
C2 C1 C5 C10 179.7(6) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C2 C3 C4 C9 -179.4(6) . . . . ?
C3 Al1 N1 Si1 49.2(5) . . . . ?
C3 Al1 N1 Si2 -133.5(3) . . . . ?
C3 C4 C5 Al1 55.6(4) . . . . ?
C3 C4 C5 C1 -1.1(7) . . . . ?
C3 C4 C5 C10 178.9(6) . . . . ?
C5 Al1 N1 Si1 144.2(3) . . . . ?
C5 Al1 N1 Si2 -38.5(5) . . . . ?
C5 C1 C2 Al1 73.8(4) . . . . ?
C5 C1 C2 C3 1.7(7) . . . . ?
C5 C1 C2 C7 -170.0(6) . . . . ?
C6 C1 C2 Al1 -121.9(6) . . . . ?
C6 C1 C2 C3 166.0(6) . . . . ?
C6 C1 C2 C7 -5.7(10) . . . . ?
C6 C1 C5 Al1 127.7(7) . . . . ?
C6 C1 C5 C4 -164.7(6) . . . . ?
C6 C1 C5 C10 15.4(10) . . . . ?
C7 C2 C3 Al1 -124.0(7) . . . . ?
C7 C2 C3 C4 168.9(6) . . . . ?
C7 C2 C3 C8 -6.9(11) . . . . ?
C8 C3 C4 C5 178.2(6) . . . . ?
C8 C3 C4 C9 -3.3(10) . . . . ?
C9 C4 C5 Al1 -122.9(6) . . . . ?
C9 C4 C5 C1 -179.5(6) . . . . ?
C9 C4 C5 C10 0.4(11) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C12 C11 C16 C15 0.0(9) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C11 0.0(10) . . . . ?
C16 C11 C12 C13 -0.5(9) . . . . ?
C17 Si1 N1 Al1 1.5(4) . . . . ?
C17 Si1 N1 Si2 -175.6(3) . . . . ?
C18 Si1 N1 Al1 -118.6(4) . . . . ?
C18 Si1 N1 Si2 64.3(4) . . . . ?
C19 Si1 N1 Al1 121.0(4) . . . . ?
C19 Si1 N1 Si2 -56.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   9.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 95.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 144.7
_STOE_evaluation_LANA_max_2theta_desired 144.7
_STOE_evaluation_LANA_mean_redundancy 2.6
_STOE_evaluation_LANA_number_refls_after_OR 24509
_STOE_evaluation_LANA_number_refls_outliers 5186
_STOE_evaluation_LANA_number_refls_total 29695
_STOE_evaluation_LANA_number_refls_unique 9546
_STOE_evaluation_LANA_number_refls_written 24509
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.3   29.7   45.1   60.5   75.9   91.3  106.7  122.1  137.5
#----------------------------------------------------------------------------
<Resolution>    5.04   2.88   2.02   1.51   1.25   1.07   0.96   0.88   0.83
N(total)         149    983   1658   2349   3601   7000   6330   5235   2390
<Redundancy>     1.8    2.8    2.2    2.1    2.2    3.4    2.9    2.6    1.9
Complet. [%%]    95.0   99.7   98.5   98.4   99.5   98.3   97.3   97.0   79.2
<I/sigma>       82.0   41.2   20.6   10.9    7.1    4.3    3.3    2.5    2.4
R(int)         0.018  0.016  0.027  0.055  0.076  0.098  0.122  0.155  0.183
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1752a
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '53.5 h'
_STOE_measurement_total_frame_number 3211
_STOE_measurement_total_run_number 29
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv1824
_database_code_depnum_ccdc_archive 'CCDC 2516483'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H53 Al N2 O2 Si2'
_chemical_formula_sum            'C26 H53 Al N2 O2 Si2'
_chemical_formula_weight         508.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.5390(6)
_cell_length_b                   10.1981(3)
_cell_length_c                   39.1578(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.267(3)
_cell_angle_gamma                90
_cell_volume                     6085.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17696
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.07
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 4 -1 0.0460
2 -4 5 0.0380
-1 -2 -6 0.0700
1 1 5 0.0460
-3 2 -10 0.0880
-1 0 2 0.0080
4 1 -9 0.0100

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26715
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 4625 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6488
_reflns_number_total             10567
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C41(H41)
1.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B), C40(H40A,H40B), C14(H14A,H14B)
1.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C28(H28A,H28B,
 H28C), C47(H47A,H47B,H47C), C32(H32A,H32B,H32C), C52(H52A,H52B,H52C), C26(H26A,
 H26B,H26C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C36(H36A,H36B,H36C), C4(H4A,
 H4B,H4C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C2(H2A,H2B,H2C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C),
 C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C22(H22A,H22B,H22C), C39(H39A,H39B,
 H39C), C18(H18A,H18B,H18C), C51(H51A,H51B,H51C), C20(H20A,H20B,H20C), C50(H50A,
 H50B,H50C), C16(H16A,H16B,H16C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C),
 C49(H49A,H49B,H49C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 Si 0.27638(7) 0.51904(11) 0.95872(3) 0.0443(3) Uani 1 1 d . . . . .
Si4 Si 0.25840(7) 0.48187(11) 0.54670(3) 0.0439(3) Uani 1 1 d . . . . .
Si2 Si 0.31673(7) 0.28844(10) 0.91817(3) 0.0436(3) Uani 1 1 d . . . . .
Si3 Si 0.14848(8) 0.69854(11) 0.56668(3) 0.0468(3) Uani 1 1 d . . . . .
Al1 Al 0.30636(7) 0.54724(10) 0.88103(3) 0.0390(3) Uani 1 1 d . . . . .
Al2 Al 0.19384(7) 0.45902(10) 0.61571(3) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.21145(16) 0.4804(2) 0.85616(6) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.29208(16) 0.5212(3) 0.63882(6) 0.0452(6) Uani 1 1 d . . . . .
O2 O -0.08568(19) 0.5619(3) 0.75365(8) 0.0597(8) Uani 1 1 d . . . . .
O4 O 0.55378(18) 0.5845(3) 0.75601(7) 0.0615(8) Uani 1 1 d . . . . .
N2 N 0.15119(19) 0.5256(3) 0.82549(8) 0.0414(7) Uani 1 1 d . . . . .
N1 N 0.30695(19) 0.4578(3) 0.92172(8) 0.0398(7) Uani 1 1 d . . . . .
N3 N 0.19260(18) 0.5425(3) 0.57390(7) 0.0380(7) Uani 1 1 d . . . . .
N4 N 0.34281(19) 0.5096(3) 0.67374(8) 0.0410(7) Uani 1 1 d . . . . .
C33 C 0.1589(2) 0.2493(4) 0.62797(10) 0.0405(8) Uani 1 1 d . . . . .
C3 C 0.3512(3) 0.7554(4) 0.87596(11) 0.0445(9) Uani 1 1 d . . . . .
C35 C 0.1470(2) 0.3345(4) 0.65564(9) 0.0403(8) Uani 1 1 d . . . . .
C5 C 0.4175(2) 0.6969(4) 0.90129(11) 0.0474(9) Uani 1 1 d . . . . .
C29 C 0.0484(2) 0.3938(4) 0.60594(10) 0.0425(8) Uani 1 1 d . . . . .
C7 C 0.4540(2) 0.5913(4) 0.88572(10) 0.0450(9) Uani 1 1 d . . . . .
C31 C 0.0975(2) 0.2859(4) 0.59764(10) 0.0427(8) Uani 1 1 d . . . . .
C27 C 0.0802(2) 0.4264(4) 0.64163(10) 0.0429(8) Uani 1 1 d . . . . .
C10 C 0.4370(3) 0.4972(4) 0.82273(10) 0.0471(9) Uani 1 1 d . . . . .
H10A H 0.452662 0.410010 0.832533 0.071 Uiso 1 1 calc R U . . .
H10B H 0.487530 0.535606 0.814836 0.071 Uiso 1 1 calc R U . . .
H10C H 0.387713 0.489530 0.802953 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0763(2) 0.5893(4) 0.83789(10) 0.0436(9) Uani 1 1 d . . . . .
C9 C 0.4111(2) 0.5836(4) 0.85008(10) 0.0440(9) Uani 1 1 d . . . . .
C30 C -0.0268(2) 0.4548(4) 0.58103(11) 0.0493(9) Uani 1 1 d . . . . .
H30A H -0.042796 0.538080 0.590604 0.074 Uiso 1 1 calc R U . . .
H30B H -0.077307 0.395290 0.577586 0.074 Uiso 1 1 calc R U . . .
H30C H -0.009394 0.470712 0.558647 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4271(2) 0.4435(4) 0.67103(10) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.3493(2) 0.6894(4) 0.84339(10) 0.0437(9) Uani 1 1 d . . . . .
C34 C 0.2129(3) 0.1257(4) 0.63180(11) 0.0477(9) Uani 1 1 d . . . . .
H34A H 0.248519 0.123033 0.613717 0.072 Uiso 1 1 calc R U . . .
H34B H 0.173919 0.049352 0.629360 0.072 Uiso 1 1 calc R U . . .
H34C H 0.251549 0.124225 0.654802 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0372(2) 0.5208(4) 0.66300(11) 0.0488(9) Uani 1 1 d . . . . .
H28A H 0.081561 0.580767 0.675629 0.073 Uiso 1 1 calc R U . . .
H28B H 0.010337 0.471453 0.679669 0.073 Uiso 1 1 calc R U . . .
H28C H -0.008064 0.571251 0.647527 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0994(3) 0.7556(4) 0.60389(11) 0.0537(10) Uani 1 1 d . . . . .
H47A H 0.055942 0.691566 0.608374 0.081 Uiso 1 1 calc R U . . .
H47B H 0.070826 0.840638 0.598151 0.081 Uiso 1 1 calc R U . . .
H47C H 0.145692 0.764682 0.624692 0.081 Uiso 1 1 calc R U . . .
C32 C 0.0808(3) 0.2163(4) 0.56306(10) 0.0514(10) Uani 1 1 d . . . . .
H32A H 0.085858 0.278919 0.544561 0.077 Uiso 1 1 calc R U . . .
H32B H 0.021667 0.178661 0.558673 0.077 Uiso 1 1 calc R U . . .
H32C H 0.124081 0.146165 0.563450 0.077 Uiso 1 1 calc R U . . .
C52 C 0.3012(3) 0.3158(4) 0.56127(10) 0.0477(9) Uani 1 1 d . . . . .
H52A H 0.342943 0.323413 0.583435 0.072 Uiso 1 1 calc R U . . .
H52B H 0.330718 0.277588 0.543690 0.072 Uiso 1 1 calc R U . . .
H52C H 0.252263 0.259223 0.564349 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3687(3) 0.2500(4) 0.88035(11) 0.0482(9) Uani 1 1 d . . . . .
H26A H 0.332191 0.284725 0.859010 0.072 Uiso 1 1 calc R U . . .
H26B H 0.374208 0.154707 0.878276 0.072 Uiso 1 1 calc R U . . .
H26C H 0.427027 0.290218 0.883855 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1117(3) 0.7184(4) 0.85491(11) 0.0507(10) Uani 1 1 d . . . . .
H13A H 0.154603 0.699963 0.876254 0.076 Uiso 1 1 calc R U . . .
H13B H 0.063157 0.769823 0.860640 0.076 Uiso 1 1 calc R U . . .
H13C H 0.140029 0.768192 0.838760 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5292(3) 0.5066(4) 0.90390(11) 0.0537(10) Uani 1 1 d . . . . .
H8A H 0.512329 0.462846 0.923889 0.081 Uiso 1 1 calc R U . . .
H8B H 0.580855 0.561602 0.911953 0.081 Uiso 1 1 calc R U . . .
H8C H 0.542962 0.440513 0.887608 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0587(3) 0.4547(4) 0.77089(10) 0.0515(10) Uani 1 1 d . . . . .
H17A H 0.083603 0.522185 0.757461 0.062 Uiso 1 1 calc R U . . .
H17B H 0.041074 0.378868 0.755298 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1902(2) 0.3238(4) 0.69324(10) 0.0466(9) Uani 1 1 d . . . . .
H36A H 0.249677 0.360129 0.696577 0.070 Uiso 1 1 calc R U . . .
H36B H 0.193310 0.231386 0.700258 0.070 Uiso 1 1 calc R U . . .
H36C H 0.156006 0.372831 0.707491 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3062(3) 0.8838(4) 0.88055(12) 0.0536(10) Uani 1 1 d . . . . .
H4A H 0.282307 0.921565 0.857649 0.080 Uiso 1 1 calc R U . . .
H4B H 0.348740 0.944708 0.893872 0.080 Uiso 1 1 calc R U . . .
H4C H 0.258430 0.868283 0.893098 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3706(3) 0.5280(5) 0.99677(10) 0.0555(10) Uani 1 1 d . . . . .
H21A H 0.410352 0.453990 0.995859 0.083 Uiso 1 1 calc R U . . .
H21B H 0.348261 0.524079 1.018488 0.083 Uiso 1 1 calc R U . . .
H21C H 0.402416 0.610448 0.995852 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1901(3) 0.4198(4) 0.97384(11) 0.0552(10) Uani 1 1 d . . . . .
H23A H 0.138106 0.414283 0.955160 0.083 Uiso 1 1 calc R U . . .
H23B H 0.174334 0.461621 0.994294 0.083 Uiso 1 1 calc R U . . .
H23C H 0.212617 0.331395 0.979999 0.083 Uiso 1 1 calc R U . . .
C2 C 0.2994(3) 0.7295(4) 0.80848(10) 0.0499(10) Uani 1 1 d . . . . .
H2A H 0.332717 0.705219 0.790602 0.075 Uiso 1 1 calc R U . . .
H2B H 0.290310 0.824584 0.808086 0.075 Uiso 1 1 calc R U . . .
H2C H 0.242429 0.684940 0.803792 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4870(3) 0.4474(4) 0.70680(10) 0.0500(10) Uani 1 1 d . . . . .
H43A H 0.460935 0.393007 0.723097 0.060 Uiso 1 1 calc R U . . .
H43B H 0.544353 0.408341 0.705109 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3892(3) 0.2157(4) 0.95728(12) 0.0557(10) Uani 1 1 d . . . . .
H24A H 0.447723 0.255225 0.960357 0.084 Uiso 1 1 calc R U . . .
H24B H 0.393812 0.120808 0.954044 0.084 Uiso 1 1 calc R U . . .
H24C H 0.364215 0.232784 0.977962 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2088(3) 0.2008(4) 0.91108(11) 0.0484(9) Uani 1 1 d . . . . .
H25A H 0.189492 0.191795 0.933339 0.073 Uiso 1 1 calc R U . . .
H25B H 0.215296 0.113587 0.901361 0.073 Uiso 1 1 calc R U . . .
H25C H 0.165093 0.251039 0.894814 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4130(3) 0.6402(5) 0.72385(11) 0.0543(10) Uani 1 1 d . . . . .
H40A H 0.420686 0.729892 0.733648 0.065 Uiso 1 1 calc R U . . .
H40B H 0.387092 0.585614 0.740162 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4494(3) 0.7463(5) 0.93758(12) 0.0589(11) Uani 1 1 d . . . . .
H6A H 0.399014 0.771085 0.947842 0.088 Uiso 1 1 calc R U . . .
H6B H 0.487050 0.823003 0.936960 0.088 Uiso 1 1 calc R U . . .
H6C H 0.482897 0.677234 0.951685 0.088 Uiso 1 1 calc R U . . .
C15 C -0.0225(3) 0.5105(4) 0.78211(11) 0.0530(10) Uani 1 1 d . . . . .
H15 H -0.050256 0.442057 0.794702 0.064 Uiso 1 1 calc R U . . .
C12 C 0.0366(3) 0.5112(4) 0.86473(11) 0.0544(10) Uani 1 1 d . . . . .
H12A H 0.001336 0.438596 0.853031 0.082 Uiso 1 1 calc R U . . .
H12B H -0.000797 0.569142 0.875530 0.082 Uiso 1 1 calc R U . . .
H12C H 0.083866 0.476333 0.882712 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5021(3) 0.5854(4) 0.72161(10) 0.0505(10) Uani 1 1 d . . . . .
H41 H 0.530587 0.641104 0.705982 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3490(3) 0.6457(4) 0.68904(10) 0.0476(9) Uani 1 1 d . . . . .
C46 C 0.4050(3) 0.2996(4) 0.66264(11) 0.0515(10) Uani 1 1 d . . . . .
H46A H 0.376949 0.261942 0.680759 0.077 Uiso 1 1 calc R U . . .
H46B H 0.458938 0.251133 0.661735 0.077 Uiso 1 1 calc R U . . .
H46C H 0.364781 0.293302 0.640052 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1293(3) 0.4108(4) 0.80147(10) 0.0441(9) Uani 1 1 d . . . . .
C44 C 0.4746(3) 0.4972(5) 0.64303(11) 0.0563(11) Uani 1 1 d . . . . .
H44A H 0.432253 0.509709 0.621208 0.084 Uiso 1 1 calc R U . . .
H44B H 0.519830 0.434746 0.639286 0.084 Uiso 1 1 calc R U . . .
H44C H 0.502151 0.581369 0.650751 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2249(3) 0.6840(4) 0.95052(11) 0.0519(10) Uani 1 1 d . . . . .
H22A H 0.263274 0.741187 0.940051 0.078 Uiso 1 1 calc R U . . .
H22B H 0.216195 0.721964 0.972587 0.078 Uiso 1 1 calc R U . . .
H22C H 0.168039 0.675490 0.934611 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3741(3) 0.7527(4) 0.66508(12) 0.0592(11) Uani 1 1 d . . . . .
H39A H 0.436142 0.743311 0.663706 0.089 Uiso 1 1 calc R U . . .
H39B H 0.364509 0.839305 0.674525 0.089 Uiso 1 1 calc R U . . .
H39C H 0.337799 0.743744 0.641749 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1013(3) 0.2847(4) 0.81796(11) 0.0537(10) Uani 1 1 d . . . . .
H18A H 0.146123 0.260869 0.838283 0.081 Uiso 1 1 calc R U . . .
H18B H 0.094752 0.213410 0.800867 0.081 Uiso 1 1 calc R U . . .
H18C H 0.045239 0.299541 0.825237 0.081 Uiso 1 1 calc R U . . .
C51 C 0.1982(3) 0.4674(5) 0.50097(11) 0.0631(12) Uani 1 1 d . . . . .
H51A H 0.148673 0.407023 0.499934 0.095 Uiso 1 1 calc R U . . .
H51B H 0.237825 0.433726 0.486400 0.095 Uiso 1 1 calc R U . . .
H51C H 0.176241 0.553858 0.492440 0.095 Uiso 1 1 calc R U . . .
C20 C 0.2121(3) 0.3780(4) 0.78749(11) 0.0537(10) Uani 1 1 d . . . . .
H20A H 0.229981 0.454702 0.775517 0.081 Uiso 1 1 calc R U . . .
H20B H 0.199923 0.304556 0.771104 0.081 Uiso 1 1 calc R U . . .
H20C H 0.259375 0.353608 0.806886 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3585(3) 0.5829(5) 0.54526(14) 0.0678(13) Uani 1 1 d . . . . .
H50A H 0.341909 0.659452 0.530289 0.102 Uiso 1 1 calc R U . . .
H50B H 0.401112 0.529902 0.535905 0.102 Uiso 1 1 calc R U . . .
H50C H 0.384666 0.612158 0.568841 0.102 Uiso 1 1 calc R U . . .
C16 C -0.1360(3) 0.4631(5) 0.73411(12) 0.0636(12) Uani 1 1 d . . . . .
H16A H -0.181983 0.503296 0.716522 0.095 Uiso 1 1 calc R U . . .
H16B H -0.163102 0.408070 0.749628 0.095 Uiso 1 1 calc R U . . .
H16C H -0.098083 0.408939 0.722577 0.095 Uiso 1 1 calc R U . . .
C14 C 0.0073(3) 0.6255(4) 0.80610(11) 0.0516(10) Uani 1 1 d . . . . .
H14A H -0.044349 0.662793 0.813977 0.062 Uiso 1 1 calc R U . . .
H14B H 0.031375 0.694269 0.792804 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2305(3) 0.8275(4) 0.56193(14) 0.0684(13) Uani 1 1 d . . . . .
H48A H 0.280603 0.821598 0.581431 0.103 Uiso 1 1 calc R U . . .
H48B H 0.203297 0.914202 0.561893 0.103 Uiso 1 1 calc R U . . .
H48C H 0.250688 0.814412 0.539981 0.103 Uiso 1 1 calc R U . . .
C37 C 0.2582(3) 0.6763(5) 0.69666(13) 0.0597(11) Uani 1 1 d . . . . .
H37A H 0.215204 0.679633 0.674735 0.090 Uiso 1 1 calc R U . . .
H37B H 0.259805 0.761197 0.708487 0.090 Uiso 1 1 calc R U . . .
H37C H 0.241464 0.607679 0.711623 0.090 Uiso 1 1 calc R U . . .
C49 C 0.0606(3) 0.7106(5) 0.52657(12) 0.0704(14) Uani 1 1 d . . . . .
H49A H 0.086404 0.696237 0.505940 0.106 Uiso 1 1 calc R U . . .
H49B H 0.033885 0.797911 0.525349 0.106 Uiso 1 1 calc R U . . .
H49C H 0.015688 0.643942 0.527427 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6446(3) 0.5625(5) 0.75680(12) 0.0645(13) Uani 1 1 d . . . . .
H42A H 0.665928 0.626596 0.741759 0.097 Uiso 1 1 calc R U . . .
H42B H 0.652903 0.473724 0.748461 0.097 Uiso 1 1 calc R U . . .
H42C H 0.677360 0.572195 0.780721 0.097 Uiso 1 1 calc R U . . .


_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 N1 1.728(3) . ?
Si1 C21 1.876(4) . ?
Si1 C23 1.866(4) . ?
Si1 C22 1.863(4) . ?
Si4 N3 1.729(3) . ?
Si4 C52 1.868(4) . ?
Si4 C51 1.857(4) . ?
Si4 C50 1.875(5) . ?
Si2 N1 1.742(3) . ?
Si2 C26 1.862(4) . ?
Si2 C24 1.869(4) . ?
Si2 C25 1.873(4) . ?
Si3 N3 1.734(3) . ?
Si3 C47 1.865(4) . ?
Si3 C48 1.866(5) . ?
Si3 C49 1.873(4) . ?
Al1 O1 1.740(3) . ?
Al1 N1 1.834(3) . ?
Al1 C3 2.255(4) . ?
Al1 C5 2.325(4) . ?
Al1 C7 2.309(4) . ?
Al1 C9 2.242(4) . ?
Al1 C1 2.259(4) . ?
Al2 O3 1.735(3) . ?
Al2 N3 1.842(3) . ?
Al2 C33 2.280(4) . ?
Al2 C35 2.243(4) . ?
Al2 C29 2.315(4) . ?
Al2 C31 2.333(4) . ?
Al2 C27 2.227(4) . ?
O1 N2 1.447(4) . ?
O3 N4 1.443(4) . ?
O2 C15 1.433(5) . ?
O2 C16 1.407(5) . ?
O4 C41 1.428(5) . ?
O4 C42 1.423(5) . ?
N2 C11 1.494(5) . ?
N2 C19 1.499(5) . ?
N4 C45 1.495(5) . ?
N4 C38 1.507(5) . ?
C33 C35 1.428(5) . ?
C33 C31 1.421(5) . ?
C33 C34 1.506(5) . ?
C3 C5 1.416(5) . ?
C3 C1 1.438(5) . ?
C3 C4 1.511(5) . ?
C35 C27 1.426(5) . ?
C35 C36 1.498(5) . ?
C5 C7 1.409(6) . ?
C5 C6 1.498(6) . ?
C29 C31 1.412(5) . ?
C29 C27 1.427(5) . ?
C29 C30 1.503(5) . ?
C7 C9 1.426(5) . ?
C7 C8 1.514(5) . ?
C31 C32 1.506(5) . ?
C27 C28 1.514(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.501(5) . ?
C11 C13 1.529(5) . ?
C11 C12 1.541(5) . ?
C11 C14 1.522(5) . ?
C9 C1 1.434(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 C43 1.523(5) . ?
C45 C46 1.529(5) . ?
C45 C44 1.538(5) . ?
C1 C2 1.491(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C15 1.524(6) . ?
C17 C19 1.525(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C41 1.522(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(6) . ?
C40 C38 1.523(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C14 1.517(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C41 H41 1.0000 . ?
C38 C39 1.539(6) . ?
C38 C37 1.530(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C19 C18 1.539(5) . ?
C19 C20 1.530(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N1 Si1 C21 112.57(18) . . ?
N1 Si1 C23 113.72(18) . . ?
N1 Si1 C22 111.16(17) . . ?
C23 Si1 C21 105.8(2) . . ?
C22 Si1 C21 109.6(2) . . ?
C22 Si1 C23 103.5(2) . . ?
N3 Si4 C52 110.72(17) . . ?
N3 Si4 C51 112.03(18) . . ?
N3 Si4 C50 114.6(2) . . ?
C52 Si4 C50 105.1(2) . . ?
C51 Si4 C52 107.8(2) . . ?
C51 Si4 C50 106.2(2) . . ?
N1 Si2 C26 109.30(17) . . ?
N1 Si2 C24 112.12(18) . . ?
N1 Si2 C25 113.31(17) . . ?
C26 Si2 C24 106.41(19) . . ?
C26 Si2 C25 107.24(19) . . ?
C24 Si2 C25 108.13(19) . . ?
N3 Si3 C47 111.60(17) . . ?
N3 Si3 C48 114.03(19) . . ?
N3 Si3 C49 113.40(19) . . ?
C47 Si3 C48 104.4(2) . . ?
C47 Si3 C49 107.0(2) . . ?
C48 Si3 C49 105.7(2) . . ?
O1 Al1 N1 98.70(14) . . ?
O1 Al1 C3 124.20(14) . . ?
O1 Al1 C5 160.07(15) . . ?
O1 Al1 C7 147.25(14) . . ?
O1 Al1 C9 112.81(14) . . ?
O1 Al1 C1 102.25(13) . . ?
N1 Al1 C3 126.54(15) . . ?
N1 Al1 C5 98.78(15) . . ?
N1 Al1 C7 101.03(14) . . ?
N1 Al1 C9 132.12(15) . . ?
N1 Al1 C1 159.04(15) . . ?
C3 Al1 C5 35.96(14) . . ?
C3 Al1 C7 60.31(14) . . ?
C3 Al1 C1 37.14(14) . . ?
C7 Al1 C5 35.41(14) . . ?
C9 Al1 C3 61.81(15) . . ?
C9 Al1 C5 60.44(15) . . ?
C9 Al1 C7 36.49(14) . . ?
C9 Al1 C1 37.17(13) . . ?
C1 Al1 C5 60.47(14) . . ?
C1 Al1 C7 60.77(14) . . ?
O3 Al2 N3 98.62(13) . . ?
O3 Al2 C33 117.02(14) . . ?
O3 Al2 C35 102.46(13) . . ?
O3 Al2 C29 157.24(15) . . ?
O3 Al2 C31 151.84(14) . . ?
O3 Al2 C27 120.80(14) . . ?
N3 Al2 C33 131.21(14) . . ?
N3 Al2 C35 158.85(14) . . ?
N3 Al2 C29 98.36(14) . . ?
N3 Al2 C31 100.68(14) . . ?
N3 Al2 C27 127.05(14) . . ?
C33 Al2 C29 60.04(13) . . ?
C33 Al2 C31 35.85(13) . . ?
C35 Al2 C33 36.80(13) . . ?
C35 Al2 C29 60.88(13) . . ?
C35 Al2 C31 60.44(13) . . ?
C29 Al2 C31 35.37(13) . . ?
C27 Al2 C33 61.41(14) . . ?
C27 Al2 C35 37.22(13) . . ?
C27 Al2 C29 36.57(13) . . ?
C27 Al2 C31 60.41(14) . . ?
N2 O1 Al1 132.9(2) . . ?
N4 O3 Al2 136.5(2) . . ?
C16 O2 C15 112.6(3) . . ?
C42 O4 C41 113.2(3) . . ?
O1 N2 C11 106.7(3) . . ?
O1 N2 C19 107.6(3) . . ?
C11 N2 C19 116.6(3) . . ?
Si1 N1 Si2 117.90(18) . . ?
Si1 N1 Al1 126.39(18) . . ?
Si2 N1 Al1 114.18(17) . . ?
Si4 N3 Si3 119.36(17) . . ?
Si4 N3 Al2 118.54(17) . . ?
Si3 N3 Al2 120.27(17) . . ?
O3 N4 C45 107.1(3) . . ?
O3 N4 C38 106.4(3) . . ?
C45 N4 C38 117.1(3) . . ?
C35 C33 Al2 70.2(2) . . ?
C35 C33 C34 125.9(3) . . ?
C31 C33 Al2 74.1(2) . . ?
C31 C33 C35 108.0(3) . . ?
C31 C33 C34 125.0(3) . . ?
C34 C33 Al2 131.0(3) . . ?
C5 C3 Al1 74.7(2) . . ?
C5 C3 C1 108.1(3) . . ?
C5 C3 C4 124.9(4) . . ?
C1 C3 Al1 71.6(2) . . ?
C1 C3 C4 125.6(4) . . ?
C4 C3 Al1 130.3(3) . . ?
C33 C35 Al2 73.0(2) . . ?
C33 C35 C36 127.0(3) . . ?
C27 C35 Al2 70.8(2) . . ?
C27 C35 C33 107.5(3) . . ?
C27 C35 C36 125.4(4) . . ?
C36 C35 Al2 125.6(3) . . ?
C3 C5 Al1 69.3(2) . . ?
C3 C5 C6 125.7(4) . . ?
C7 C5 Al1 71.7(2) . . ?
C7 C5 C3 108.5(4) . . ?
C7 C5 C6 125.5(4) . . ?
C6 C5 Al1 129.1(3) . . ?
C31 C29 Al2 73.0(2) . . ?
C31 C29 C27 107.9(3) . . ?
C31 C29 C30 124.0(3) . . ?
C27 C29 Al2 68.4(2) . . ?
C27 C29 C30 128.0(4) . . ?
C30 C29 Al2 126.8(3) . . ?
C5 C7 Al1 72.9(2) . . ?
C5 C7 C9 108.4(3) . . ?
C5 C7 C8 124.8(4) . . ?
C9 C7 Al1 69.2(2) . . ?
C9 C7 C8 126.7(4) . . ?
C8 C7 Al1 126.1(3) . . ?
C33 C31 Al2 70.0(2) . . ?
C33 C31 C32 126.7(4) . . ?
C29 C31 Al2 71.6(2) . . ?
C29 C31 C33 108.5(3) . . ?
C29 C31 C32 124.6(3) . . ?
C32 C31 Al2 128.1(3) . . ?
C35 C27 Al2 72.0(2) . . ?
C35 C27 C29 108.1(3) . . ?
C35 C27 C28 124.9(3) . . ?
C29 C27 Al2 75.1(2) . . ?
C29 C27 C28 125.7(3) . . ?
C28 C27 Al2 129.2(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N2 C11 C13 106.2(3) . . ?
N2 C11 C12 116.0(3) . . ?
N2 C11 C14 108.0(3) . . ?
C13 C11 C12 107.8(3) . . ?
C14 C11 C13 106.5(3) . . ?
C14 C11 C12 111.8(3) . . ?
C7 C9 Al1 74.3(2) . . ?
C7 C9 C10 126.3(3) . . ?
C7 C9 C1 107.8(3) . . ?
C10 C9 Al1 127.8(3) . . ?
C1 C9 Al1 72.1(2) . . ?
C1 C9 C10 125.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C45 C43 108.0(3) . . ?
N4 C45 C46 106.6(3) . . ?
N4 C45 C44 116.1(3) . . ?
C43 C45 C46 107.1(3) . . ?
C43 C45 C44 110.7(3) . . ?
C46 C45 C44 107.9(3) . . ?
C3 C1 Al1 71.3(2) . . ?
C3 C1 C2 127.0(4) . . ?
C9 C1 Al1 70.8(2) . . ?
C9 C1 C3 107.1(3) . . ?
C9 C1 C2 125.7(4) . . ?
C2 C1 Al1 127.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H17A C17 H17B 107.8 . . ?
C15 C17 H17A 109.0 . . ?
C15 C17 H17B 109.0 . . ?
C15 C17 C19 113.1(3) . . ?
C19 C17 H17A 109.0 . . ?
C19 C17 H17B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C45 C43 H43A 108.9 . . ?
C45 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C41 C43 C45 113.3(3) . . ?
C41 C43 H43A 108.9 . . ?
C41 C43 H43B 108.9 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C41 C40 C38 114.0(3) . . ?
C38 C40 H40A 108.8 . . ?
C38 C40 H40B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C15 C17 113.1(4) . . ?
O2 C15 H15 110.0 . . ?
O2 C15 C14 106.1(3) . . ?
C17 C15 H15 110.0 . . ?
C14 C15 C17 107.3(3) . . ?
C14 C15 H15 110.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C41 C43 111.7(4) . . ?
O4 C41 C40 107.5(3) . . ?
O4 C41 H41 110.2 . . ?
C43 C41 H41 110.2 . . ?
C40 C41 C43 106.9(3) . . ?
C40 C41 H41 110.2 . . ?
N4 C38 C40 107.6(3) . . ?
N4 C38 C39 114.5(3) . . ?
N4 C38 C37 106.0(3) . . ?
C40 C38 C39 111.9(3) . . ?
C40 C38 C37 107.4(4) . . ?
C37 C38 C39 109.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C19 C17 107.7(3) . . ?
N2 C19 C18 115.9(3) . . ?
N2 C19 C20 107.0(3) . . ?
C17 C19 C18 110.8(3) . . ?
C17 C19 C20 108.0(3) . . ?
C20 C19 C18 107.1(3) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
C15 C14 C11 113.6(3) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Al1 O1 N2 C11 -96.6(3) . . . . ?
Al1 O1 N2 C19 137.5(3) . . . . ?
Al1 C3 C5 C7 61.2(3) . . . . ?
Al1 C3 C5 C6 -124.0(4) . . . . ?
Al1 C3 C1 C9 -62.1(3) . . . . ?
Al1 C3 C1 C2 123.2(4) . . . . ?
Al1 C5 C7 C9 60.4(3) . . . . ?
Al1 C5 C7 C8 -122.5(4) . . . . ?
Al1 C7 C9 C10 -125.7(4) . . . . ?
Al1 C7 C9 C1 64.8(3) . . . . ?
Al1 C9 C1 C3 62.5(3) . . . . ?
Al1 C9 C1 C2 -122.8(4) . . . . ?
Al2 O3 N4 C45 115.0(3) . . . . ?
Al2 O3 N4 C38 -119.1(3) . . . . ?
Al2 C33 C35 C27 62.8(3) . . . . ?
Al2 C33 C35 C36 -122.1(4) . . . . ?
Al2 C33 C31 C29 -61.6(3) . . . . ?
Al2 C33 C31 C32 123.2(4) . . . . ?
Al2 C35 C27 C29 67.0(3) . . . . ?
Al2 C35 C27 C28 -125.7(4) . . . . ?
Al2 C29 C31 C33 60.6(3) . . . . ?
Al2 C29 C31 C32 -124.1(4) . . . . ?
Al2 C29 C27 C35 -65.0(3) . . . . ?
Al2 C29 C27 C28 127.8(4) . . . . ?
O1 Al1 N1 Si1 -103.0(2) . . . . ?
O1 Al1 N1 Si2 62.42(19) . . . . ?
O1 N2 C11 C13 71.8(3) . . . . ?
O1 N2 C11 C12 -47.9(4) . . . . ?
O1 N2 C11 C14 -174.3(3) . . . . ?
O1 N2 C19 C17 174.2(3) . . . . ?
O1 N2 C19 C18 49.5(4) . . . . ?
O1 N2 C19 C20 -69.9(4) . . . . ?
O3 Al2 N3 Si4 77.7(2) . . . . ?
O3 Al2 N3 Si3 -86.9(2) . . . . ?
O3 N4 C45 C43 172.1(3) . . . . ?
O3 N4 C45 C46 -73.1(3) . . . . ?
O3 N4 C45 C44 47.1(4) . . . . ?
O3 N4 C38 C40 -172.0(3) . . . . ?
O3 N4 C38 C39 -47.0(4) . . . . ?
O3 N4 C38 C37 73.4(4) . . . . ?
O2 C15 C14 C11 -179.1(3) . . . . ?
N2 C11 C14 C15 55.1(5) . . . . ?
N1 Al1 O1 N2 157.5(3) . . . . ?
N3 Al2 O3 N4 178.7(3) . . . . ?
N4 C45 C43 C41 -55.5(4) . . . . ?
C33 Al2 O3 N4 -35.7(4) . . . . ?
C33 Al2 N3 Si4 -60.4(3) . . . . ?
C33 Al2 N3 Si3 135.10(18) . . . . ?
C33 C35 C27 Al2 -64.2(3) . . . . ?
C33 C35 C27 C29 2.7(4) . . . . ?
C33 C35 C27 C28 170.1(3) . . . . ?
C3 Al1 O1 N2 11.2(4) . . . . ?
C3 Al1 N1 Si1 42.2(3) . . . . ?
C3 Al1 N1 Si2 -152.38(16) . . . . ?
C3 C5 C7 Al1 -59.8(3) . . . . ?
C3 C5 C7 C9 0.6(5) . . . . ?
C3 C5 C7 C8 177.7(4) . . . . ?
C35 Al2 O3 N4 0.4(4) . . . . ?
C35 Al2 N3 Si4 -107.0(4) . . . . ?
C35 Al2 N3 Si3 88.4(4) . . . . ?
C35 C33 C31 Al2 62.4(3) . . . . ?
C35 C33 C31 C29 0.8(4) . . . . ?
C35 C33 C31 C32 -174.4(4) . . . . ?
C5 Al1 O1 N2 6.5(6) . . . . ?
C5 Al1 N1 Si1 67.4(2) . . . . ?
C5 Al1 N1 Si2 -127.19(18) . . . . ?
C5 C3 C1 Al1 66.4(3) . . . . ?
C5 C3 C1 C9 4.3(4) . . . . ?
C5 C3 C1 C2 -170.4(4) . . . . ?
C5 C7 C9 Al1 -62.8(3) . . . . ?
C5 C7 C9 C10 171.5(4) . . . . ?
C5 C7 C9 C1 2.0(5) . . . . ?
C29 Al2 O3 N4 40.8(6) . . . . ?
C29 Al2 N3 Si4 -117.54(19) . . . . ?
C29 Al2 N3 Si3 77.9(2) . . . . ?
C7 Al1 O1 N2 -75.9(4) . . . . ?
C7 Al1 N1 Si1 103.2(2) . . . . ?
C7 Al1 N1 Si2 -91.30(19) . . . . ?
C7 C9 C1 Al1 -66.3(3) . . . . ?
C7 C9 C1 C3 -3.9(4) . . . . ?
C7 C9 C1 C2 170.9(4) . . . . ?
C31 Al2 O3 N4 -48.4(5) . . . . ?
C31 Al2 N3 Si4 -81.7(2) . . . . ?
C31 Al2 N3 Si3 113.74(19) . . . . ?
C31 C33 C35 Al2 -65.0(3) . . . . ?
C31 C33 C35 C27 -2.2(4) . . . . ?
C31 C33 C35 C36 172.9(4) . . . . ?
C31 C29 C27 Al2 62.7(3) . . . . ?
C31 C29 C27 C35 -2.2(4) . . . . ?
C31 C29 C27 C28 -169.4(4) . . . . ?
C27 Al2 O3 N4 35.6(4) . . . . ?
C27 Al2 N3 Si4 -142.57(17) . . . . ?
C27 Al2 N3 Si3 52.9(3) . . . . ?
C27 C29 C31 Al2 -59.7(3) . . . . ?
C27 C29 C31 C33 0.9(4) . . . . ?
C27 C29 C31 C32 176.2(4) . . . . ?
C10 C9 C1 Al1 124.1(4) . . . . ?
C10 C9 C1 C3 -173.5(4) . . . . ?
C10 C9 C1 C2 1.3(6) . . . . ?
C11 N2 C19 C17 54.4(4) . . . . ?
C11 N2 C19 C18 -70.3(4) . . . . ?
C11 N2 C19 C20 170.4(3) . . . . ?
C9 Al1 O1 N2 -59.3(3) . . . . ?
C9 Al1 N1 Si1 125.1(2) . . . . ?
C9 Al1 N1 Si2 -69.4(2) . . . . ?
C30 C29 C31 Al2 123.3(4) . . . . ?
C30 C29 C31 C33 -176.1(4) . . . . ?
C30 C29 C31 C32 -0.8(6) . . . . ?
C30 C29 C27 Al2 -120.5(4) . . . . ?
C30 C29 C27 C35 174.5(4) . . . . ?
C30 C29 C27 C28 7.3(6) . . . . ?
C45 N4 C38 C40 -52.4(4) . . . . ?
C45 N4 C38 C39 72.6(4) . . . . ?
C45 N4 C38 C37 -167.0(3) . . . . ?
C45 C43 C41 O4 176.2(3) . . . . ?
C45 C43 C41 C40 58.9(5) . . . . ?
C1 Al1 O1 N2 -21.8(3) . . . . ?
C1 Al1 N1 Si1 75.1(5) . . . . ?
C1 Al1 N1 Si2 -119.4(4) . . . . ?
C1 C3 C5 Al1 -64.3(3) . . . . ?
C1 C3 C5 C7 -3.0(4) . . . . ?
C1 C3 C5 C6 171.8(4) . . . . ?
C34 C33 C35 Al2 126.8(4) . . . . ?
C34 C33 C35 C27 -170.4(4) . . . . ?
C34 C33 C35 C36 4.7(6) . . . . ?
C34 C33 C31 Al2 -129.2(4) . . . . ?
C34 C33 C31 C29 169.2(4) . . . . ?
C34 C33 C31 C32 -6.0(6) . . . . ?
C47 Si3 N3 Si4 -168.5(2) . . . . ?
C47 Si3 N3 Al2 -4.1(3) . . . . ?
C52 Si4 N3 Si3 177.50(19) . . . . ?
C52 Si4 N3 Al2 12.8(2) . . . . ?
C26 Si2 N1 Si1 -170.14(19) . . . . ?
C26 Si2 N1 Al1 23.1(2) . . . . ?
C13 C11 C14 C15 168.9(4) . . . . ?
C8 C7 C9 Al1 120.2(4) . . . . ?
C8 C7 C9 C10 -5.5(7) . . . . ?
C8 C7 C9 C1 -175.0(4) . . . . ?
C17 C15 C14 C11 -57.9(5) . . . . ?
C36 C35 C27 Al2 120.5(4) . . . . ?
C36 C35 C27 C29 -172.5(4) . . . . ?
C36 C35 C27 C28 -5.1(6) . . . . ?
C4 C3 C5 Al1 128.9(4) . . . . ?
C4 C3 C5 C7 -169.9(4) . . . . ?
C4 C3 C5 C6 4.9(6) . . . . ?
C4 C3 C1 Al1 -126.9(4) . . . . ?
C4 C3 C1 C9 171.0(4) . . . . ?
C4 C3 C1 C2 -3.7(6) . . . . ?
C21 Si1 N1 Si2 80.5(2) . . . . ?
C21 Si1 N1 Al1 -114.5(2) . . . . ?
C23 Si1 N1 Si2 -39.8(3) . . . . ?
C23 Si1 N1 Al1 125.2(2) . . . . ?
C24 Si2 N1 Si1 -52.4(3) . . . . ?
C24 Si2 N1 Al1 140.81(19) . . . . ?
C25 Si2 N1 Si1 70.3(2) . . . . ?
C25 Si2 N1 Al1 -96.4(2) . . . . ?
C6 C5 C7 Al1 125.4(4) . . . . ?
C6 C5 C7 C9 -174.2(4) . . . . ?
C6 C5 C7 C8 2.9(7) . . . . ?
C15 C17 C19 N2 -55.8(4) . . . . ?
C15 C17 C19 C18 72.0(4) . . . . ?
C15 C17 C19 C20 -171.0(3) . . . . ?
C12 C11 C14 C15 -73.7(5) . . . . ?
C41 C40 C38 N4 55.1(5) . . . . ?
C41 C40 C38 C39 -71.5(5) . . . . ?
C41 C40 C38 C37 168.8(4) . . . . ?
C38 N4 C45 C43 52.9(4) . . . . ?
C38 N4 C45 C46 167.7(3) . . . . ?
C38 N4 C45 C44 -72.1(4) . . . . ?
C38 C40 C41 O4 -179.1(4) . . . . ?
C38 C40 C41 C43 -59.0(5) . . . . ?
C46 C45 C43 C41 -169.9(4) . . . . ?
C19 N2 C11 C13 -168.0(3) . . . . ?
C19 N2 C11 C12 72.3(4) . . . . ?
C19 N2 C11 C14 -54.0(4) . . . . ?
C19 C17 C15 O2 175.0(3) . . . . ?
C19 C17 C15 C14 58.3(5) . . . . ?
C44 C45 C43 C41 72.6(5) . . . . ?
C22 Si1 N1 Si2 -156.11(19) . . . . ?
C22 Si1 N1 Al1 8.9(3) . . . . ?
C51 Si4 N3 Si3 -62.2(3) . . . . ?
C51 Si4 N3 Al2 133.1(2) . . . . ?
C50 Si4 N3 Si3 58.9(3) . . . . ?
C50 Si4 N3 Al2 -105.8(2) . . . . ?
C16 O2 C15 C17 78.3(5) . . . . ?
C16 O2 C15 C14 -164.2(4) . . . . ?
C48 Si3 N3 Si4 -50.5(3) . . . . ?
C48 Si3 N3 Al2 113.9(2) . . . . ?
C49 Si3 N3 Si4 70.6(3) . . . . ?
C49 Si3 N3 Al2 -125.0(2) . . . . ?
C42 O4 C41 C43 76.1(5) . . . . ?
C42 O4 C41 C40 -167.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.025
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 96.5
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 141.1
_STOE_evaluation_LANA_max_2theta_desired 141.1
_STOE_evaluation_LANA_mean_redundancy 2.5
_STOE_evaluation_LANA_number_refls_after_OR 27819
_STOE_evaluation_LANA_number_refls_outliers 4932
_STOE_evaluation_LANA_number_refls_total 32751
_STOE_evaluation_LANA_number_refls_unique 11253
_STOE_evaluation_LANA_number_refls_written 27819
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          11.3   26.7   42.1   57.5   72.9   88.3  103.7  119.1  134.5
#----------------------------------------------------------------------------
<Resolution>    5.92   3.20   2.08   1.61   1.29   1.11   0.98   0.90   0.84
N(total)          75    569   2060   3703   4677   5276   7932   5620   2839
<Redundancy>     1.6    1.8    2.5    2.7    2.4    2.4    3.1    2.4    1.8
Complet. [%%]    74.2   98.6   97.9   97.6   99.4   99.5  100.0   97.2   84.5
<I/sigma>      130.7   46.9   19.6   12.9    6.9    4.1    3.0    2.4    2.2
R(int)         0.024  0.021  0.031  0.043  0.063  0.097  0.125  0.154  0.190
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1824
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '25.7 h'
_STOE_measurement_total_frame_number 4625
_STOE_measurement_total_run_number 21
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_i3801
_database_code_depnum_ccdc_archive 'CCDC 2516485'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 Al N S Si2'
_chemical_formula_sum            'C22 H38 Al N S Si2'
_chemical_formula_weight         431.75
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7451(5)
_cell_length_b                   16.1889(7)
_cell_length_c                   16.4705(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.874(4)
_cell_angle_gamma                90
_cell_volume                     2511.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11676
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -3 0.0600
-1 4 3 0.0700
3 -1 5 0.0720
-4 1 -7 0.0560
0 -5 -6 0.0690
-3 4 -1 0.0800
-3 -3 4 0.0050
4 5 -6 0.0540

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11405
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 140 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3512
_reflns_number_total             4905
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+0.4108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C4(H4), C3(H3)
1.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C22(H22A,
 H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.53211(8) 0.71851(4) 0.41977(4) 0.03931(19) Uani 1 1 d . . . . .
Si2 Si 0.63952(8) 0.72875(4) 0.17645(5) 0.03385(19) Uani 1 1 d . . . . .
Al1 Al 0.43662(8) 0.76044(4) 0.28895(5) 0.0311(2) Uani 1 1 d . . . . .
Si1 Si 0.40663(8) 0.60556(4) 0.18254(5) 0.0389(2) Uani 1 1 d . . . . .
N1 N 0.4953(2) 0.69805(12) 0.21244(13) 0.0326(5) Uani 1 1 d . . . . .
C9 C 0.4113(3) 0.89962(14) 0.32127(16) 0.0325(5) Uani 1 1 d . . . . .
C7 C 0.3303(3) 0.85978(14) 0.36974(15) 0.0310(5) Uani 1 1 d . . . . .
C11 C 0.3538(3) 0.87807(14) 0.23527(16) 0.0322(5) Uani 1 1 d . . . . .
C15 C 0.2250(3) 0.81153(15) 0.31551(15) 0.0330(5) Uani 1 1 d . . . . .
C1 C 0.6397(3) 0.63036(15) 0.41711(15) 0.0338(6) Uani 1 1 d . . . . .
C13 C 0.2366(3) 0.82299(15) 0.23132(15) 0.0332(5) Uani 1 1 d . . . . .
C6 C 0.7770(3) 0.63848(16) 0.40853(16) 0.0366(6) Uani 1 1 d . . . . .
H6 H 0.811407 0.691454 0.398678 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5923(3) 0.55220(16) 0.43204(17) 0.0397(6) Uani 1 1 d . . . . .
H2 H 0.498529 0.545572 0.437937 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8640(3) 0.57030(17) 0.41419(17) 0.0420(6) Uani 1 1 d . . . . .
H5 H 0.957661 0.576562 0.407884 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7288(3) 0.81815(15) 0.24008(17) 0.0381(6) Uani 1 1 d . . . . .
H20A H 0.664740 0.865832 0.230373 0.057 Uiso 1 1 calc R U . . .
H20B H 0.815680 0.832073 0.223472 0.057 Uiso 1 1 calc R U . . .
H20C H 0.753037 0.803501 0.299800 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3514(3) 0.86741(16) 0.46258(16) 0.0409(6) Uani 1 1 d . . . . .
H8A H 0.340838 0.813001 0.486350 0.061 Uiso 1 1 calc R U . . .
H8B H 0.280473 0.905357 0.474239 0.061 Uiso 1 1 calc R U . . .
H8C H 0.446801 0.888873 0.488030 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8153(3) 0.49273(15) 0.42903(16) 0.0392(6) Uani 1 1 d . . . . .
H4 H 0.874991 0.445750 0.432725 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1346(3) 0.79551(17) 0.15219(17) 0.0418(6) Uani 1 1 d . . . . .
H14A H 0.187054 0.779120 0.111337 0.063 Uiso 1 1 calc R U . . .
H14B H 0.069991 0.840978 0.129094 0.063 Uiso 1 1 calc R U . . .
H14C H 0.079807 0.748360 0.164081 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6793(3) 0.48437(16) 0.43838(18) 0.0429(6) Uani 1 1 d . . . . .
H3 H 0.645564 0.431509 0.449254 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3839(3) 0.91771(16) 0.15990(17) 0.0384(6) Uani 1 1 d . . . . .
H12A H 0.477412 0.944180 0.175828 0.058 Uiso 1 1 calc R U . . .
H12B H 0.311109 0.959375 0.137386 0.058 Uiso 1 1 calc R U . . .
H12C H 0.382888 0.875624 0.116991 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5343(3) 0.95678(15) 0.35549(18) 0.0398(6) Uani 1 1 d . . . . .
H10A H 0.609768 0.926668 0.395290 0.060 Uiso 1 1 calc R U . . .
H10B H 0.502646 1.003214 0.384276 0.060 Uiso 1 1 calc R U . . .
H10C H 0.570686 0.977684 0.309186 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7755(3) 0.64614(16) 0.18316(18) 0.0428(7) Uani 1 1 d . . . . .
H21A H 0.801775 0.623360 0.240187 0.064 Uiso 1 1 calc R U . . .
H21B H 0.859816 0.669537 0.169762 0.064 Uiso 1 1 calc R U . . .
H21C H 0.736321 0.602126 0.143044 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1178(3) 0.75972(17) 0.34292(18) 0.0411(6) Uani 1 1 d . . . . .
H16A H 0.059749 0.729738 0.294473 0.062 Uiso 1 1 calc R U . . .
H16B H 0.056586 0.795375 0.366625 0.062 Uiso 1 1 calc R U . . .
H16C H 0.166745 0.720147 0.385612 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5870(3) 0.75979(17) 0.06296(17) 0.0434(7) Uani 1 1 d . . . . .
H22A H 0.548627 0.711750 0.028322 0.065 Uiso 1 1 calc R U . . .
H22B H 0.670339 0.780727 0.046583 0.065 Uiso 1 1 calc R U . . .
H22C H 0.514439 0.803111 0.054668 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5217(3) 0.51158(16) 0.2032(2) 0.0512(7) Uani 1 1 d . . . . .
H19A H 0.569385 0.504685 0.158040 0.077 Uiso 1 1 calc R U . . .
H19B H 0.463080 0.462893 0.205596 0.077 Uiso 1 1 calc R U . . .
H19C H 0.593005 0.517864 0.256971 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3141(4) 0.60348(18) 0.06814(19) 0.0537(8) Uani 1 1 d . . . . .
H18A H 0.257482 0.653860 0.053178 0.081 Uiso 1 1 calc R U . . .
H18B H 0.251596 0.555140 0.056043 0.081 Uiso 1 1 calc R U . . .
H18C H 0.384596 0.600332 0.035217 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2714(3) 0.59337(17) 0.2436(2) 0.0488(7) Uani 1 1 d . . . . .
H17A H 0.316466 0.601338 0.303517 0.073 Uiso 1 1 calc R U . . .
H17B H 0.230338 0.537820 0.234603 0.073 Uiso 1 1 calc R U . . .
H17C H 0.196198 0.634548 0.224875 0.073 Uiso 1 1 calc R U . . .


_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
S1 Al1 2.2226(10) . ?
S1 C1 1.778(2) . ?
Si2 N1 1.733(2) . ?
Si2 C20 1.866(3) . ?
Si2 C21 1.866(3) . ?
Si2 C22 1.875(3) . ?
Al1 N1 1.818(2) . ?
Al1 C9 2.343(2) . ?
Al1 C7 2.478(2) . ?
Al1 C11 2.166(2) . ?
Al1 C15 2.364(2) . ?
Al1 C13 2.185(3) . ?
Si1 N1 1.736(2) . ?
Si1 C19 1.869(3) . ?
Si1 C18 1.869(3) . ?
Si1 C17 1.862(3) . ?
C9 C7 1.414(3) . ?
C9 C11 1.426(4) . ?
C9 C10 1.505(3) . ?
C7 C15 1.411(4) . ?
C7 C8 1.495(3) . ?
C11 C13 1.437(3) . ?
C11 C12 1.492(3) . ?
C15 C13 1.432(3) . ?
C15 C16 1.497(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.390(4) . ?
C13 C14 1.490(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 H3 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C1 S1 Al1 108.91(9) . . ?
N1 Si2 C20 109.43(11) . . ?
N1 Si2 C21 113.60(11) . . ?
N1 Si2 C22 112.33(12) . . ?
C20 Si2 C22 108.70(13) . . ?
C21 Si2 C20 107.51(12) . . ?
C21 Si2 C22 105.02(13) . . ?
S1 Al1 C9 96.65(7) . . ?
S1 Al1 C7 78.83(6) . . ?
S1 Al1 C15 95.48(7) . . ?
N1 Al1 S1 111.99(7) . . ?
N1 Al1 C9 139.64(9) . . ?
N1 Al1 C7 169.18(9) . . ?
N1 Al1 C11 110.85(10) . . ?
N1 Al1 C15 140.08(10) . . ?
N1 Al1 C13 111.13(10) . . ?
C9 Al1 C7 33.98(8) . . ?
C9 Al1 C15 58.26(9) . . ?
C11 Al1 S1 133.12(8) . . ?
C11 Al1 C9 36.62(9) . . ?
C11 Al1 C7 59.02(9) . . ?
C11 Al1 C15 61.11(9) . . ?
C11 Al1 C13 38.56(9) . . ?
C15 Al1 C7 33.77(9) . . ?
C13 Al1 S1 131.87(7) . . ?
C13 Al1 C9 61.24(9) . . ?
C13 Al1 C7 58.88(9) . . ?
C13 Al1 C15 36.42(9) . . ?
N1 Si1 C19 114.76(12) . . ?
N1 Si1 C18 112.21(12) . . ?
N1 Si1 C17 107.93(11) . . ?
C19 Si1 C18 106.32(14) . . ?
C17 Si1 C19 106.85(14) . . ?
C17 Si1 C18 108.50(14) . . ?
Si2 N1 Al1 120.33(12) . . ?
Si2 N1 Si1 122.60(12) . . ?
Si1 N1 Al1 116.98(11) . . ?
C7 C9 Al1 78.25(14) . . ?
C7 C9 C11 108.4(2) . . ?
C7 C9 C10 125.1(2) . . ?
C11 C9 Al1 64.95(13) . . ?
C11 C9 C10 126.5(2) . . ?
C10 C9 Al1 123.81(17) . . ?
C9 C7 Al1 67.77(13) . . ?
C9 C7 C8 126.1(2) . . ?
C15 C7 Al1 68.71(13) . . ?
C15 C7 C9 108.4(2) . . ?
C15 C7 C8 125.5(2) . . ?
C8 C7 Al1 129.51(17) . . ?
C9 C11 Al1 78.43(14) . . ?
C9 C11 C13 107.6(2) . . ?
C9 C11 C12 127.6(2) . . ?
C13 C11 Al1 71.43(13) . . ?
C13 C11 C12 123.6(2) . . ?
C12 C11 Al1 125.84(16) . . ?
C7 C15 Al1 77.52(14) . . ?
C7 C15 C13 108.4(2) . . ?
C7 C15 C16 124.7(2) . . ?
C13 C15 Al1 64.96(13) . . ?
C13 C15 C16 126.8(2) . . ?
C16 C15 Al1 124.70(17) . . ?
C6 C1 S1 121.10(19) . . ?
C6 C1 C2 118.5(2) . . ?
C2 C1 S1 120.1(2) . . ?
C11 C13 Al1 70.01(14) . . ?
C11 C13 C14 124.7(2) . . ?
C15 C13 Al1 78.62(15) . . ?
C15 C13 C11 107.2(2) . . ?
C15 C13 C14 127.4(2) . . ?
C14 C13 Al1 124.19(17) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
S1 Al1 N1 Si2 -93.99(12) . . . . ?
S1 Al1 N1 Si1 82.75(12) . . . . ?
S1 C1 C6 C5 174.1(2) . . . . ?
S1 C1 C2 C3 -173.6(2) . . . . ?
Al1 S1 C1 C6 81.5(2) . . . . ?
Al1 S1 C1 C2 -105.0(2) . . . . ?
Al1 C9 C7 C15 -56.68(17) . . . . ?
Al1 C9 C7 C8 123.6(2) . . . . ?
Al1 C9 C11 C13 66.06(16) . . . . ?
Al1 C9 C11 C12 -126.6(3) . . . . ?
Al1 C7 C15 C13 -57.95(16) . . . . ?
Al1 C7 C15 C16 123.8(2) . . . . ?
Al1 C11 C13 C15 70.57(17) . . . . ?
Al1 C11 C13 C14 -118.4(2) . . . . ?
Al1 C15 C13 C11 -64.69(16) . . . . ?
Al1 C15 C13 C14 124.6(3) . . . . ?
C9 Al1 N1 Si2 37.9(2) . . . . ?
C9 Al1 N1 Si1 -145.34(13) . . . . ?
C9 C7 C15 Al1 56.11(17) . . . . ?
C9 C7 C15 C13 -1.8(3) . . . . ?
C9 C7 C15 C16 179.9(2) . . . . ?
C9 C11 C13 Al1 -70.83(16) . . . . ?
C9 C11 C13 C15 -0.3(3) . . . . ?
C9 C11 C13 C14 170.8(2) . . . . ?
C7 Al1 N1 Si2 86.3(5) . . . . ?
C7 Al1 N1 Si1 -97.0(5) . . . . ?
C7 C9 C11 Al1 -66.92(17) . . . . ?
C7 C9 C11 C13 -0.9(3) . . . . ?
C7 C9 C11 C12 166.4(2) . . . . ?
C7 C15 C13 Al1 65.98(18) . . . . ?
C7 C15 C13 C11 1.3(3) . . . . ?
C7 C15 C13 C14 -169.4(2) . . . . ?
C11 Al1 N1 Si2 66.50(15) . . . . ?
C11 Al1 N1 Si1 -116.75(13) . . . . ?
C11 C9 C7 Al1 58.35(16) . . . . ?
C11 C9 C7 C15 1.7(3) . . . . ?
C11 C9 C7 C8 -178.1(2) . . . . ?
C15 Al1 N1 Si2 135.99(13) . . . . ?
C15 Al1 N1 Si1 -47.3(2) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C13 Al1 N1 Si2 107.93(14) . . . . ?
C13 Al1 N1 Si1 -75.33(14) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C20 Si2 N1 Al1 9.06(17) . . . . ?
C20 Si2 N1 Si1 -167.50(14) . . . . ?
C8 C7 C15 Al1 -124.1(2) . . . . ?
C8 C7 C15 C13 177.9(2) . . . . ?
C8 C7 C15 C16 -0.3(4) . . . . ?
C12 C11 C13 Al1 121.2(2) . . . . ?
C12 C11 C13 C15 -168.2(2) . . . . ?
C12 C11 C13 C14 2.8(4) . . . . ?
C10 C9 C7 Al1 -123.3(2) . . . . ?
C10 C9 C7 C15 -179.9(2) . . . . ?
C10 C9 C7 C8 0.3(4) . . . . ?
C10 C9 C11 Al1 114.7(2) . . . . ?
C10 C9 C11 C13 -179.2(2) . . . . ?
C10 C9 C11 C12 -11.9(4) . . . . ?
C21 Si2 N1 Al1 129.20(14) . . . . ?
C21 Si2 N1 Si1 -47.36(18) . . . . ?
C16 C15 C13 Al1 -115.8(2) . . . . ?
C16 C15 C13 C11 179.5(2) . . . . ?
C16 C15 C13 C14 8.8(4) . . . . ?
C22 Si2 N1 Al1 -111.77(15) . . . . ?
C22 Si2 N1 Si1 71.67(17) . . . . ?
C19 Si1 N1 Si2 55.69(19) . . . . ?
C19 Si1 N1 Al1 -120.98(15) . . . . ?
C18 Si1 N1 Si2 -65.82(18) . . . . ?
C18 Si1 N1 Al1 117.52(15) . . . . ?
C17 Si1 N1 Si2 174.69(14) . . . . ?
C17 Si1 N1 Al1 -1.98(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '120.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 97.8
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 54.1
_STOE_evaluation_LANA_max_2theta_desired 54.1
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 12424
_STOE_evaluation_LANA_number_refls_outliers 2460
_STOE_evaluation_LANA_number_refls_total 14884
_STOE_evaluation_LANA_number_refls_unique 5391
_STOE_evaluation_LANA_number_refls_written 12424
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           5.1   10.9   16.7   22.5   28.3   34.1   39.9   45.7   51.5
#----------------------------------------------------------------------------
<Resolution>    6.64   3.54   2.40   1.81   1.44   1.21   1.04   0.91   0.82
N(total)          47    241    522    955   1520   2092   2705   3405   3397
<Redundancy>     2.1    2.2    2.2    2.3    2.3    2.3    2.3    2.4    2.3
Complet. [%%]   100.0   96.4   95.1   98.5   99.2   99.6  100.0  100.0   93.3
<I/sigma>      515.0  243.6  111.0   75.7   44.2   22.6   11.5    5.8    2.2
R(int)         0.061  0.028  0.019  0.026  0.027  0.035  0.051  0.091  0.198
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3801
_STOE_measurement_max_exposure_per_frame '240.0 s'
_STOE_measurement_mean_exposure_per_frame '240.0 s'
_STOE_measurement_min_exposure_per_frame '240.0 s'
_STOE_measurement_total_exposure_time '9.3 h'
_STOE_measurement_total_frame_number 140
_STOE_measurement_total_run_number 1
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_sv1808
_database_code_depnum_ccdc_archive 'CCDC 2516484'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C11 H23 Al0.5 N1.5 O Si)'
_chemical_formula_sum            'C22 H46 Al N3 O2 Si2'
_chemical_formula_weight         467.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.8826(6)
_cell_length_b                   10.2863(3)
_cell_length_c                   16.5219(5)
_cell_angle_alpha                90
_cell_angle_beta                 127.024(2)
_cell_angle_gamma                90
_cell_volume                     2697.76(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23840
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      4.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 4 0.0150
-1 0 -5 0.0120
-7 -2 3 0.0910
5 2 -2 0.0920
-1 3 1 0.0860
5 -2 -3 0.0810

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13804
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        66.954
_diffrn_reflns_theta_max         66.954
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 3787 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.730
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                4148
_reflns_number_total             4213
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+1.8391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57283
 0.42717
2. Restrained distances
 Si2-C20 \\sim Si2-C21 \\sim Si2-C22 \\sim Si2A-C20A \\sim Si2A-C21A \\sim
Si2A-C22A
 with sigma of 0.002
 N3-C12A \\sim N3-C12
 with sigma of 0.02
 Si1-N2 \\sim Si1A-N2
 with sigma of 0.002
 C15A-C16 \\sim C13A-C12A \\sim C17A-C16 \\sim C19A-C12A
 with sigma of 0.002
 C13A-C14A \\sim C15A-C14A \\sim C17A-C18A \\sim C19A-C18A
 with sigma of 0.002
 C17A-C16 \\sim C17-C16 \\sim C15-C16 \\sim C15A-C16
 with sigma of 0.002
 N3A-C12A \\sim N3-C12
 with sigma of 0.002
3. Rigid bond restraints
 N3, C16, C17A, C15A, C13A, C12A, C18A, C14A, C19A, C17, C15, C13, C12, C18,
 C14, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Si2, C20A, C21, C22, Si2A, C20, C22A, C21A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, N4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1, C8, C2, C5, C7, C4, C6, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, H10A, H10B, H10C, C11A, H11A, H11B, H11C, C9A, H9AA, H9AB, H9AC, Si1,
 Si1A, C9, H9A, H9B, H9C, C10A, H10D, H10E, H10F, C11, H11D, H11E, H11F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C15A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(Si1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.002
Uanis(C20A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(Si2A) \\sim Ueq,
Uanis(Si2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(Si1A) \\sim Ueq, Uanis(Si1)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(Si1A) = Uanis(Si1)
5. Others
 Sof(N3)=Sof(O2)=Sof(H16A)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C15)=Sof(H15C)=
 Sof(H15D)=Sof(C13)=Sof(H13C)=Sof(H13D)=Sof(C12)=Sof(H12)=Sof(C18)=Sof(H18C)=
 Sof(H18D)=Sof(C14)=Sof(H14C)=Sof(H14D)=Sof(C19)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H16)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C12A)=Sof(H12A)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(N3A)=
 Sof(O2A)=FVAR(1)
 Fixed Sof: Si2(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C20A(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) H9AC(0.5) Si2A(0.5) C20(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C21A(0.5) H21D(0.5) H21E(0.5)
 H21F(0.5) N4(0.5) Si1(0.5) Si1A(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
 C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C11(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C16(H16A), C16(H16), C12A(H12A), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C2(H2A,H2B), C7(H7A,H7B), C4(H4A,H4B), C6(H6A,H6B), C3(H3A,H3B),
 C17A(H17A,H17B), C15A(H15A,H15B), C13A(H13A,H13B), C18A(H18A,H18B), C14A(H14A,
 H14B), C19A(H19A,H19B), C17(H17C,H17D), C15(H15C,H15D), C13(H13C,H13D),
 C18(H18C,H18D), C14(H14C,H14D), C19(H19C,H19D)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20A(H20A,H20B,H20C), C11A(H11A,H11B,H11C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C9A(H9AA,H9AB,H9AC), C20(H20D,H20E,H20F),
 C22A(H22D,H22E,H22F), C21A(H21D,H21E,H21F), C9(H9A,H9B,H9C), C10A(H10D,H10E,
 H10F), C11(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Al1 Al 0.500000 0.1813(4) 1.000000 0.0373(5) Uani 1 2 d S T P . .
Al2 Al 0.000000 -0.0771(4) 0.500000 0.0387(5) Uani 1 2 d S T P . .
Si2 Si 0.1005(2) -0.2991(4) 0.6381(3) 0.0437(8) Uani 0.5 1 d D U P A 1
N3 N 0.0481(11) -0.0055(16) 0.4375(15) 0.046(3) Uani 0.522(11) 1 d D U P B 4
N2 N 0.500000 0.0073(8) 1.000000 0.0439(17) Uani 1 2 d DS T P . .
N1 N 0.3907(4) 0.2560(6) 0.9544(5) 0.0441(13) Uani 1 1 d . . . . .
C1 C 0.3237(5) 0.1899(8) 0.9527(6) 0.0529(14) Uani 1 1 d . U . . .
H1 H 0.346285 0.104407 0.988079 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3012(5) 0.2723(9) 1.0118(7) 0.0630(16) Uani 1 1 d . U . . .
H8A H 0.252587 0.231134 1.003964 0.076 Uiso 1 1 calc R U . . .
H8B H 0.349402 0.269262 1.084683 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2524(5) 0.1639(10) 0.8440(6) 0.0710(19) Uani 1 1 d . U . . .
H2A H 0.205103 0.125787 0.840627 0.085 Uiso 1 1 calc R U . . .
H2B H 0.270957 0.098383 0.817262 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3632(5) 0.3845(10) 0.9096(8) 0.073(2) Uani 1 1 d . U . . .
H5 H 0.411749 0.426508 0.916470 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2803(6) 0.4097(9) 0.9813(8) 0.077(2) Uani 1 1 d . U . . .
H7A H 0.284212 0.459229 1.035353 0.092 Uiso 1 1 calc R U . . .
H7B H 0.221635 0.416037 0.918836 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5731(13) -0.167(2) 0.9243(18) 0.075(5) Uani 0.5 1 d . U P C 6
H10A H 0.571940 -0.261374 0.931308 0.112 Uiso 0.5 1 calc R U P C 6
H10B H 0.623697 -0.130938 0.986555 0.112 Uiso 0.5 1 calc R U P C 6
H10C H 0.573994 -0.147402 0.866893 0.112 Uiso 0.5 1 calc R U P C 6
C4 C 0.2933(7) 0.3646(13) 0.7956(9) 0.100(3) Uani 1 1 d . U . . .
H4A H 0.271974 0.450592 0.762568 0.120 Uiso 1 1 calc R U . . .
H4B H 0.317408 0.320626 0.765008 0.120 Uiso 1 1 calc R U . . .
C6 C 0.3403(7) 0.4692(9) 0.9621(10) 0.085(2) Uani 1 1 d . U . . .
H6A H 0.313940 0.549223 0.921288 0.102 Uiso 1 1 calc R U . . .
H6B H 0.392727 0.495352 1.028119 0.102 Uiso 1 1 calc R U . . .
C3 C 0.2201(6) 0.2841(14) 0.7750(8) 0.095(3) Uani 1 1 d . U . . .
H3A H 0.183876 0.256161 0.703155 0.114 Uiso 1 1 calc R U . . .
H3B H 0.185666 0.338030 0.786949 0.114 Uiso 1 1 calc R U . . .
C20A C 0.1306(11) -0.4249(19) 0.5527(14) 0.076(5) Uani 0.5 1 d D U P A 2
H20A H 0.100850 -0.473591 0.488962 0.115 Uiso 0.5 1 calc R U P A 2
H20B H 0.170339 -0.482622 0.609266 0.115 Uiso 0.5 1 calc R U P A 2
H20C H 0.161517 -0.352551 0.550410 0.115 Uiso 0.5 1 calc R U P A 2
C11A C 0.4164(12) 0.061(2) 0.7743(14) 0.065(3) Uani 0.5 1 d . U P D 5
H11A H 0.367018 0.100989 0.763694 0.098 Uiso 0.5 1 calc R U P D 5
H11B H 0.399169 0.014608 0.712589 0.098 Uiso 0.5 1 calc R U P D 5
H11C H 0.457643 0.127869 0.790367 0.098 Uiso 0.5 1 calc R U P D 5
C21 C 0.1453(10) -0.1609(12) 0.7279(9) 0.066(4) Uani 0.5 1 d D U P A 1
H21A H 0.156881 -0.088790 0.699170 0.099 Uiso 0.5 1 calc R U P A 1
H21B H 0.197788 -0.188172 0.792129 0.099 Uiso 0.5 1 calc R U P A 1
H21C H 0.104925 -0.132658 0.739907 0.099 Uiso 0.5 1 calc R U P A 1
C22 C 0.0756(11) -0.4245(13) 0.6967(13) 0.067(4) Uani 0.5 1 d D U P A 1
H22A H 0.061610 -0.506388 0.659301 0.101 Uiso 0.5 1 calc R U P A 1
H22B H 0.027464 -0.395943 0.694371 0.101 Uiso 0.5 1 calc R U P A 1
H22C H 0.124537 -0.437725 0.767345 0.101 Uiso 0.5 1 calc R U P A 1
C9A C 0.3831(13) -0.1916(19) 0.8336(16) 0.074(4) Uani 0.5 1 d . U P D 5
H9AA H 0.399314 -0.251067 0.889022 0.111 Uiso 0.5 1 calc R U P D 5
H9AB H 0.379116 -0.239925 0.779743 0.111 Uiso 0.5 1 calc R U P D 5
H9AC H 0.328359 -0.152468 0.806518 0.111 Uiso 0.5 1 calc R U P D 5
O1 O 0.4667(3) 0.2685(6) 1.0614(5) 0.0595(14) Uani 1 1 d . . . . .
O2 O 0.0816(9) 0.0405(13) 0.5457(10) 0.054(3) Uani 0.522(11) 1 d . . P B 4
Si2A Si 0.0536(2) -0.3604(4) 0.5708(3) 0.0458(8) Uani 0.5 1 d D U P A 2
C20 C 0.1835(10) -0.367(2) 0.6320(15) 0.075(4) Uani 0.5 1 d D U P A 1
H20D H 0.196012 -0.305863 0.597427 0.113 Uiso 0.5 1 calc R U P A 1
H20E H 0.163787 -0.449637 0.594355 0.113 Uiso 0.5 1 calc R U P A 1
H20F H 0.234547 -0.383145 0.700825 0.113 Uiso 0.5 1 calc R U P A 1
C22A C -0.0022(12) -0.5009(15) 0.5753(17) 0.084(5) Uani 0.5 1 d D U P A 2
H22D H -0.036978 -0.471237 0.595498 0.126 Uiso 0.5 1 calc R U P A 2
H22E H 0.039004 -0.564583 0.624568 0.126 Uiso 0.5 1 calc R U P A 2
H22F H -0.038294 -0.541335 0.508081 0.126 Uiso 0.5 1 calc R U P A 2
C21A C 0.1179(10) -0.2816(15) 0.6969(7) 0.067(4) Uani 0.5 1 d D U P A 2
H21D H 0.080929 -0.248790 0.712949 0.101 Uiso 0.5 1 calc R U P A 2
H21E H 0.149599 -0.209226 0.696207 0.101 Uiso 0.5 1 calc R U P A 2
H21F H 0.157277 -0.345183 0.748278 0.101 Uiso 0.5 1 calc R U P A 2
C16 C 0.1279(4) -0.0664(8) 0.4532(4) 0.0523(14) Uani 1 1 d D U . . .
H16A H 0.148017 -0.140871 0.501473 0.063 Uiso 0.522(11) 1 calc R U P B 4
H16 H 0.130923 -0.158881 0.473719 0.063 Uiso 0.478(11) 1 calc R U P B 3
C17A C 0.0836(12) -0.0668(15) 0.3386(6) 0.056(3) Uani 0.478(11) 1 d D U P B 3
H17A H 0.120404 -0.111705 0.325803 0.067 Uiso 0.478(11) 1 calc R U P B 3
H17B H 0.031154 -0.118335 0.305433 0.067 Uiso 0.478(11) 1 calc R U P B 3
C15A C 0.2186(6) -0.0153(13) 0.5164(15) 0.063(3) Uani 0.478(11) 1 d D U P B 3
H15A H 0.246726 -0.035951 0.588717 0.075 Uiso 0.478(11) 1 calc R U P B 3
H15B H 0.249715 -0.060490 0.495295 0.075 Uiso 0.478(11) 1 calc R U P B 3
C13A C 0.1588(8) 0.1996(14) 0.5101(11) 0.060(3) Uani 0.478(11) 1 d D U P B 3
H13A H 0.154184 0.290454 0.487560 0.072 Uiso 0.478(11) 1 calc R U P B 3
H13B H 0.179143 0.201881 0.581458 0.072 Uiso 0.478(11) 1 calc R U P B 3
C12A C 0.0712(7) 0.1370(14) 0.4449(8) 0.055(3) Uani 0.478(11) 1 d D U P B 3
H12A H 0.035582 0.180502 0.461004 0.066 Uiso 0.478(11) 1 calc R U P B 3
C18A C 0.0613(11) 0.0651(13) 0.2887(12) 0.063(4) Uani 0.478(11) 1 d D U P B 3
H18A H 0.112183 0.106884 0.302602 0.076 Uiso 0.478(11) 1 calc R U P B 3
H18B H 0.019103 0.055830 0.214410 0.076 Uiso 0.478(11) 1 calc R U P B 3
C14A C 0.2230(11) 0.1294(12) 0.5053(15) 0.070(4) Uani 0.478(11) 1 d D U P B 3
H14A H 0.280116 0.161275 0.560153 0.084 Uiso 0.478(11) 1 calc R U P B 3
H14B H 0.212228 0.147974 0.439645 0.084 Uiso 0.478(11) 1 calc R U P B 3
C19A C 0.0260(10) 0.1479(16) 0.3304(9) 0.058(3) Uani 0.478(11) 1 d D U P B 3
H19A H -0.033860 0.124193 0.294946 0.070 Uiso 0.478(11) 1 calc R U P B 3
H19B H 0.027662 0.239944 0.314133 0.070 Uiso 0.478(11) 1 calc R U P B 3
C17 C 0.0969(11) -0.1201(17) 0.3495(8) 0.056(3) Uani 0.522(11) 1 d D U P B 4
H17C H 0.059678 -0.195472 0.332931 0.067 Uiso 0.522(11) 1 calc R U P B 4
H17D H 0.146068 -0.151864 0.353929 0.067 Uiso 0.522(11) 1 calc R U P B 4
C15 C 0.1961(10) 0.0392(16) 0.5031(15) 0.069(3) Uani 0.522(11) 1 d D U P B 4
H15C H 0.247208 0.004333 0.513436 0.083 Uiso 0.522(11) 1 calc R U P B 4
H15D H 0.210965 0.059112 0.570693 0.083 Uiso 0.522(11) 1 calc R U P B 4
C13 C 0.0868(12) 0.2150(18) 0.4163(13) 0.073(3) Uani 0.522(11) 1 d . U P B 4
H13C H 0.096831 0.249013 0.478743 0.087 Uiso 0.522(11) 1 calc R U P B 4
H13D H 0.065275 0.287518 0.367098 0.087 Uiso 0.522(11) 1 calc R U P B 4
C12 C 0.0226(10) 0.1121(15) 0.3735(11) 0.054(3) Uani 0.522(11) 1 d D U P B 4
H12 H -0.026520 0.149949 0.367587 0.064 Uiso 0.522(11) 1 calc R U P B 4
C18 C 0.0484(10) -0.0199(18) 0.2620(11) 0.062(3) Uani 0.522(11) 1 d . U P B 4
H18C H 0.088983 0.040035 0.265406 0.075 Uiso 0.522(11) 1 calc R U P B 4
H18D H 0.017184 -0.065914 0.196163 0.075 Uiso 0.522(11) 1 calc R U P B 4
C14 C 0.1704(13) 0.168(2) 0.4414(16) 0.081(4) Uani 0.522(11) 1 d . U P B 4
H14C H 0.214512 0.234429 0.481664 0.097 Uiso 0.522(11) 1 calc R U P B 4
H14D H 0.164249 0.152546 0.378116 0.097 Uiso 0.522(11) 1 calc R U P B 4
C19 C -0.0123(11) 0.0568(15) 0.2689(11) 0.060(3) Uani 0.522(11) 1 d . U P B 4
H19C H -0.060901 0.000200 0.246831 0.072 Uiso 0.522(11) 1 calc R U P B 4
H19D H -0.033897 0.129974 0.220306 0.072 Uiso 0.522(11) 1 calc R U P B 4
N4 N -0.0150(7) -0.2520(9) 0.4790(5) 0.031(3) Uani 0.5 1 d . U P A .
Si1 Si 0.4778(4) -0.0932(6) 0.9019(3) 0.0533(10) Uani 0.5 1 d D U P C 6
Si1A Si 0.4654(4) -0.0588(6) 0.8831(3) 0.0533(10) Uani 0.5 1 d D U P D 5
C9 C 0.4121(13) -0.238(2) 0.8820(16) 0.079(4) Uani 0.5 1 d . U P C 6
H9A H 0.442607 -0.291341 0.943469 0.118 Uiso 0.5 1 calc R U P C 6
H9B H 0.400571 -0.289355 0.824977 0.118 Uiso 0.5 1 calc R U P C 6
H9C H 0.358845 -0.208487 0.867129 0.118 Uiso 0.5 1 calc R U P C 6
C10A C 0.5592(13) -0.127(2) 0.8865(16) 0.068(4) Uani 0.5 1 d . U P D 5
H10D H 0.538730 -0.196182 0.836207 0.102 Uiso 0.5 1 calc R U P D 5
H10E H 0.602780 -0.161062 0.954154 0.102 Uiso 0.5 1 calc R U P D 5
H10F H 0.582962 -0.056431 0.870683 0.102 Uiso 0.5 1 calc R U P D 5
C11 C 0.4168(15) -0.002(2) 0.7907(15) 0.073(4) Uani 0.5 1 d . U P C 6
H11D H 0.405626 -0.053768 0.733797 0.109 Uiso 0.5 1 calc R U P C 6
H11E H 0.447263 0.077081 0.797811 0.109 Uiso 0.5 1 calc R U P C 6
H11F H 0.363395 0.020908 0.777856 0.109 Uiso 0.5 1 calc R U P C 6
N3A N 0.0742(9) -0.0039(12) 0.4656(13) 0.035(4) Uani 0.478(11) 1 d D . P B 3
O2A O 0.1066(9) -0.0163(13) 0.5762(11) 0.049(3) Uani 0.478(11) 1 d . . P B 3


_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
Al1 N2 1.790(8) . ?
Al1 N1 1.978(5) 2_657 ?
Al1 N1 1.978(5) . ?
Al1 O1 1.754(5) 2_657 ?
Al1 O1 1.754(5) . ?
Al2 N3 1.926(19) 2_556 ?
Al2 N3 1.926(19) . ?
Al2 O2 1.786(12) 2_556 ?
Al2 O2 1.786(12) . ?
Al2 N4 1.822(9) . ?
Al2 N4 1.822(9) 2_556 ?
Al2 N3A 2.019(15) . ?
Al2 N3A 2.019(15) 2_556 ?
Al2 O2A 1.804(13) . ?
Al2 O2A 1.804(13) 2_556 ?
Si2 C21 1.850(7) . ?
Si2 C22 1.851(7) . ?
Si2 C20 1.851(7) . ?
Si2 N4 1.705(8) 2_556 ?
Si2 N4 2.268(8) . ?
N3 O2 1.56(2) . ?
N3 C16 1.58(2) . ?
N3 C12 1.482(13) . ?
N2 Si1 1.740(5) . ?
N2 Si1 1.740(5) 2_657 ?
N2 Si1A 1.751(5) . ?
N2 Si1A 1.751(5) 2_657 ?
N1 C1 1.480(9) . ?
N1 C5 1.451(11) . ?
N1 O1 1.486(7) . ?
C1 H1 1.0000 . ?
C1 C8 1.549(10) . ?
C1 C2 1.497(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.473(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.536(15) . ?
C5 H5 1.0000 . ?
C5 C4 1.539(16) . ?
C5 C6 1.482(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.535(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si1 1.860(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.524(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A Si2A 1.851(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A Si1A 1.891(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A Si1A 1.898(18) . ?
Si2A Si2A 2.002(7) 2_556 ?
Si2A C22A 1.850(7) . ?
Si2A C21A 1.851(7) . ?
Si2A N4 1.323(10) 2_556 ?
Si2A N4 1.706(8) . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C16 H16A 1.0000 . ?
C16 H16 1.0000 . ?
C16 C17A 1.534(6) . ?
C16 C15A 1.533(6) . ?
C16 C17 1.533(6) . ?
C16 C15 1.533(7) . ?
C16 N3A 1.36(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.509(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C14A 1.508(11) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.533(7) . ?
C13A C14A 1.508(11) . ?
C12A H12A 1.0000 . ?
C12A C19A 1.533(6) . ?
C12A N3A 1.482(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.508(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.55(2) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C14 1.56(3) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C12 1.47(2) . ?
C13 C14 1.53(3) . ?
C12 H12 1.0000 . ?
C12 C19 1.532(19) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.50(2) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
N4 N4 0.581(13) 2_556 ?
Si1 C9 1.87(2) . ?
Si1 C11 1.74(2) . ?
Si1A C10A 1.960(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
N3A O2A 1.53(2) . ?

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
N2 Al1 N1 112.87(19) . 2_657 ?
N2 Al1 N1 112.87(19) . . ?
N1 Al1 N1 134.3(4) . 2_657 ?
O1 Al1 N2 120.7(2) 2_657 . ?
O1 Al1 N2 120.7(2) . . ?
O1 Al1 N1 107.0(3) . 2_657 ?
O1 Al1 N1 46.4(2) 2_657 2_657 ?
O1 Al1 N1 107.0(3) 2_657 . ?
O1 Al1 N1 46.4(2) . . ?
O1 Al1 O1 118.5(5) 2_657 . ?
O2 Al2 N3 49.5(7) . . ?
O2 Al2 N3 97.6(6) 2_556 . ?
O2 Al2 O2 94.7(10) 2_556 . ?
O2 Al2 N4 138.7(6) . . ?
O2 Al2 N4 125.8(6) 2_556 . ?
O2 Al2 O2A 116.5(9) . 2_556 ?
O2 Al2 O2A 23.6(4) 2_556 2_556 ?
N4 Al2 N3 110.6(7) . . ?
N4 Al2 N3 110.6(7) 2_556 2_556 ?
N4 Al2 N3 113.7(7) . 2_556 ?
N4 Al2 N3 113.7(7) 2_556 . ?
N4 Al2 N4 18.4(4) . 2_556 ?
N4 Al2 N3A 111.0(6) . 2_556 ?
N4 Al2 N3A 112.2(7) . . ?
N4 Al2 N3A 111.0(6) 2_556 . ?
N4 Al2 N3A 112.2(7) 2_556 2_556 ?
N3A Al2 N3A 136.2(9) 2_556 . ?
O2A Al2 N4 102.8(6) 2_556 . ?
O2A Al2 N4 117.6(6) . . ?
O2A Al2 N3A 46.9(6) . . ?
O2A Al2 N3A 115.1(6) 2_556 . ?
O2A Al2 O2A 139.4(10) 2_556 . ?
C21 Si2 C22 105.5(8) . . ?
C21 Si2 C20 108.8(10) . . ?
C21 Si2 N4 115.3(5) . . ?
C22 Si2 C20 107.0(8) . . ?
C22 Si2 N4 110.6(7) . . ?
C20 Si2 N4 109.4(7) . . ?
N4 Si2 C21 111.2(6) 2_556 . ?
N4 Si2 C22 113.1(7) 2_556 . ?
N4 Si2 C20 111.0(8) 2_556 . ?
N4 Si2 N4 4.19(13) 2_556 . ?
O2 N3 Al2 60.6(8) . . ?
O2 N3 C16 103.9(11) . . ?
C16 N3 Al2 122.4(9) . . ?
C12 N3 Al2 128.9(13) . . ?
C12 N3 O2 107.3(14) . . ?
C12 N3 C16 108.6(13) . . ?
Si1 N2 Al1 126.4(3) . . ?
Si1 N2 Al1 126.4(3) 2_657 . ?
Si1A N2 Al1 112.8(3) 2_657 . ?
Si1A N2 Al1 112.8(3) . . ?
C1 N1 Al1 126.8(5) . . ?
C1 N1 O1 108.7(5) . . ?
C5 N1 Al1 122.6(4) . . ?
C5 N1 C1 110.5(6) . . ?
C5 N1 O1 109.2(6) . . ?
O1 N1 Al1 58.8(3) . . ?
N1 C1 H1 108.1 . . ?
N1 C1 C8 109.6(6) . . ?
N1 C1 C2 107.2(6) . . ?
C8 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C2 C1 C8 115.4(7) . . ?
C1 C8 H8A 108.3 . . ?
C1 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C7 C8 C1 116.0(7) . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.7(8) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
N1 C5 H5 107.1 . . ?
N1 C5 C4 106.8(9) . . ?
N1 C5 C6 113.0(7) . . ?
C4 C5 H5 107.1 . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C4 115.2(8) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C8 C7 C6 111.1(7) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 C5 112.4(8) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C6 C7 115.9(8) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 C2 110.8(8) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Si2A C20A H20A 109.5 . . ?
Si2A C20A H20B 109.5 . . ?
Si2A C20A H20C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1A C9A H9AA 109.5 . . ?
Si1A C9A H9AB 109.5 . . ?
Si1A C9A H9AC 109.5 . . ?
N1 O1 Al1 74.7(3) . . ?
N3 O2 Al2 69.9(8) . . ?
C22A Si2A C20A 107.5(10) . . ?
C22A Si2A C21A 108.8(10) . . ?
C21A Si2A C20A 105.1(9) . . ?
N4 Si2A C20A 115.4(8) 2_556 . ?
N4 Si2A C20A 112.7(7) . . ?
N4 Si2A Si2A 57.5(4) 2_556 2_556 ?
N4 Si2A Si2A 40.8(3) . 2_556 ?
N4 Si2A C22A 111.6(8) . . ?
N4 Si2A C22A 123.1(9) 2_556 . ?
N4 Si2A C21A 110.8(6) . . ?
N4 Si2A C21A 94.6(6) 2_556 . ?
N4 Si2A N4 16.7(4) 2_556 . ?
Si2 C20 H20D 109.5 . . ?
Si2 C20 H20E 109.5 . . ?
Si2 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
Si2A C22A H22D 109.5 . . ?
Si2A C22A H22E 109.5 . . ?
Si2A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si2A C21A H21D 109.5 . . ?
Si2A C21A H21E 109.5 . . ?
Si2A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N3 C16 H16A 108.3 . . ?
C17A C16 H16 106.8 . . ?
C15A C16 H16 106.8 . . ?
C15A C16 C17A 114.1(12) . . ?
C17 C16 N3 105.8(10) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 C15 119.1(11) . . ?
C15 C16 N3 106.5(11) . . ?
C15 C16 H16A 108.3 . . ?
N3A C16 H16 106.8 . . ?
N3A C16 C17A 105.5(10) . . ?
N3A C16 C15A 116.3(10) . . ?
C16 C17A H17A 108.4 . . ?
C16 C17A H17B 108.4 . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A C16 115.7(11) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A H17B 108.4 . . ?
C16 C15A H15A 109.1 . . ?
C16 C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
C14A C15A C16 112.6(11) . . ?
C14A C15A H15A 109.1 . . ?
C14A C15A H15B 109.1 . . ?
H13A C13A H13B 107.7 . . ?
C12A C13A H13A 108.8 . . ?
C12A C13A H13B 108.8 . . ?
C14A C13A H13A 108.8 . . ?
C14A C13A H13B 108.8 . . ?
C14A C13A C12A 113.6(12) . . ?
C13A C12A H12A 108.2 . . ?
C13A C12A C19A 114.2(11) . . ?
C19A C12A H12A 108.2 . . ?
N3A C12A C13A 112.2(12) . . ?
N3A C12A H12A 108.2 . . ?
N3A C12A C19A 105.6(12) . . ?
C17A C18A H18A 109.9 . . ?
C17A C18A H18B 109.9 . . ?
H18A C18A H18B 108.3 . . ?
C19A C18A C17A 108.8(12) . . ?
C19A C18A H18A 109.9 . . ?
C19A C18A H18B 109.9 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C13A C14A C15A 110.7(13) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
C12A C19A H19A 108.4 . . ?
C12A C19A H19B 108.4 . . ?
C18A C19A C12A 115.7(12) . . ?
C18A C19A H19A 108.4 . . ?
C18A C19A H19B 108.4 . . ?
H19A C19A H19B 107.4 . . ?
C16 C17 H17C 108.7 . . ?
C16 C17 H17D 108.7 . . ?
C16 C17 C18 114.1(11) . . ?
H17C C17 H17D 107.6 . . ?
C18 C17 H17C 108.7 . . ?
C18 C17 H17D 108.7 . . ?
C16 C15 H15C 108.6 . . ?
C16 C15 H15D 108.6 . . ?
C16 C15 C14 114.5(14) . . ?
H15C C15 H15D 107.6 . . ?
C14 C15 H15C 108.6 . . ?
C14 C15 H15D 108.6 . . ?
H13C C13 H13D 107.8 . . ?
C12 C13 H13C 109.0 . . ?
C12 C13 H13D 109.0 . . ?
C12 C13 C14 112.9(14) . . ?
C14 C13 H13C 109.0 . . ?
C14 C13 H13D 109.0 . . ?
N3 C12 H12 106.3 . . ?
N3 C12 C19 103.3(13) . . ?
C13 C12 N3 114.8(14) . . ?
C13 C12 H12 106.3 . . ?
C13 C12 C19 118.8(13) . . ?
C19 C12 H12 106.3 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18D 109.5 . . ?
H18C C18 H18D 108.1 . . ?
C19 C18 C17 110.9(11) . . ?
C19 C18 H18C 109.5 . . ?
C19 C18 H18D 109.5 . . ?
C15 C14 H14C 109.9 . . ?
C15 C14 H14D 109.9 . . ?
C13 C14 C15 108.9(13) . . ?
C13 C14 H14C 109.9 . . ?
C13 C14 H14D 109.9 . . ?
H14C C14 H14D 108.3 . . ?
C12 C19 H19C 108.2 . . ?
C12 C19 H19D 108.2 . . ?
C18 C19 C12 116.2(14) . . ?
C18 C19 H19C 108.2 . . ?
C18 C19 H19D 108.2 . . ?
H19C C19 H19D 107.4 . . ?
Al2 N4 Si2 93.2(3) . . ?
Si2 N4 Al2 115.7(4) 2_556 . ?
Si2 N4 Si2 151.1(6) 2_556 . ?
Si2A N4 Al2 121.7(5) . . ?
Si2A N4 Al2 156.6(5) 2_556 . ?
Si2A N4 Si2A 81.7(6) 2_556 . ?
N4 N4 Al2 80.8(2) 2_556 . ?
N4 N4 Si2 163.4(5) 2_556 2_556 ?
N4 N4 Si2 12.4(4) 2_556 . ?
N4 N4 Si2A 40.9(4) 2_556 . ?
N4 N4 Si2A 122.4(4) 2_556 2_556 ?
N2 Si1 C10 113.6(8) . . ?
N2 Si1 C9 113.2(8) . . ?
N2 Si1 C11 106.8(7) . . ?
C10 Si1 C9 103.3(11) . . ?
C11 Si1 C10 114.0(11) . . ?
C11 Si1 C9 105.8(11) . . ?
N2 Si1A C11A 115.6(7) . . ?
N2 Si1A C9A 114.7(8) . . ?
N2 Si1A C10A 111.8(7) . . ?
C11A Si1A C9A 103.9(9) . . ?
C11A Si1A C10A 101.2(9) . . ?
C9A Si1A C10A 108.4(10) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1A C10A H10D 109.5 . . ?
Si1A C10A H10E 109.5 . . ?
Si1A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si1 C11 H11D 109.5 . . ?
Si1 C11 H11E 109.5 . . ?
Si1 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C16 N3A Al2 129.6(8) . . ?
C16 N3A C12A 110.6(12) . . ?
C16 N3A O2A 109.6(10) . . ?
C12A N3A Al2 119.7(11) . . ?
C12A N3A O2A 106.6(13) . . ?
O2A N3A Al2 59.2(7) . . ?
N3A O2A Al2 73.9(7) . . ?

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
Al1 N2 Si1 C10 103.3(10) . . . . ?
Al1 N2 Si1 C9 -139.2(9) . . . . ?
Al1 N2 Si1 C11 -23.2(10) . . . . ?
Al1 N2 Si1A C11A -10.8(8) . . . . ?
Al1 N2 Si1A C9A -131.8(8) . . . . ?
Al1 N2 Si1A C10A 104.3(8) . . . . ?
Al1 N1 C1 C8 125.8(6) . . . . ?
Al1 N1 C1 C2 -108.3(7) . . . . ?
Al1 N1 C5 C4 106.9(7) . . . . ?
Al1 N1 C5 C6 -125.4(7) . . . . ?
Al2 N3 C16 C17 113.2(14) . . . . ?
Al2 N3 C16 C15 -119.1(14) . . . . ?
Al2 N3 C12 C13 117.1(16) . . . . ?
Al2 N3 C12 C19 -112.0(16) . . . . ?
N3 Al2 O2 N3 -145.6(10) 2_556 . . . ?
N3 Al2 N4 N4 -84(3) 2_556 . . 2_556 ?
N3 Al2 N4 N4 103(3) . . . 2_556 ?
N3 C16 C17 C18 53.0(16) . . . . ?
N3 C16 C15 C14 -57.9(18) . . . . ?
N3 C12 C19 C18 -61.2(18) . . . . ?
N2 Al1 O1 N1 -93.4(3) . . . . ?
N1 Al1 N2 Si1 -86.8(3) . . . 2_657 ?
N1 Al1 N2 Si1 93.2(3) . . . . ?
N1 Al1 N2 Si1 -86.8(3) 2_657 . . . ?
N1 Al1 N2 Si1 93.2(3) 2_657 . . 2_657 ?
N1 Al1 N2 Si1A -92.1(3) 2_657 . . . ?
N1 Al1 N2 Si1A 87.9(3) . . . . ?
N1 Al1 N2 Si1A 87.9(3) 2_657 . . 2_657 ?
N1 Al1 N2 Si1A -92.1(3) . . . 2_657 ?
N1 Al1 O1 N1 135.8(4) 2_657 . . . ?
N1 C1 C8 C7 52.5(10) . . . . ?
N1 C1 C2 C3 -54.0(9) . . . . ?
N1 C5 C4 C3 57.5(11) . . . . ?
N1 C5 C6 C7 -49.3(12) . . . . ?
C1 N1 C5 C4 -68.8(8) . . . . ?
C1 N1 C5 C6 58.9(10) . . . . ?
C1 N1 O1 Al1 122.2(5) . . . . ?
C1 C8 C7 C6 -41.8(12) . . . . ?
C1 C2 C3 C4 45.0(12) . . . . ?
C8 C1 C2 C3 68.3(9) . . . . ?
C8 C7 C6 C5 39.9(13) . . . . ?
C2 C1 C8 C7 -68.6(10) . . . . ?
C5 N1 C1 C8 -58.8(8) . . . . ?
C5 N1 C1 C2 67.2(9) . . . . ?
C5 N1 O1 Al1 -117.1(5) . . . . ?
C5 C4 C3 C2 -45.7(13) . . . . ?
C4 C5 C6 C7 73.8(12) . . . . ?
C6 C5 C4 C3 -69.0(12) . . . . ?
C20A Si2A N4 Al2 -99.2(12) . . . . ?
C20A Si2A N4 Si2A 82.5(11) . . . 2_556 ?
C20A Si2A N4 N4 -103(4) . . . 2_556 ?
O1 Al1 N2 Si1 -35.1(3) 2_657 . . . ?
O1 Al1 N2 Si1 -35.1(3) . . . 2_657 ?
O1 Al1 N2 Si1 144.9(3) 2_657 . . 2_657 ?
O1 Al1 N2 Si1 144.9(3) . . . . ?
O1 Al1 N2 Si1A -40.4(3) 2_657 . . . ?
O1 Al1 N2 Si1A -40.4(3) . . . 2_657 ?
O1 Al1 N2 Si1A 139.6(3) 2_657 . . 2_657 ?
O1 Al1 N2 Si1A 139.6(3) . . . . ?
O1 Al1 O1 N1 86.6(3) 2_657 . . . ?
O1 N1 C1 C8 61.1(8) . . . . ?
O1 N1 C1 C2 -172.9(6) . . . . ?
O1 N1 C5 C4 171.6(6) . . . . ?
O1 N1 C5 C6 -60.7(9) . . . . ?
O2 Al2 O2 N3 -95.9(9) 2_556 . . . ?
O2 Al2 N4 N4 52(3) . . . 2_556 ?
O2 Al2 N4 N4 -140(3) 2_556 . . 2_556 ?
O2 N3 C16 C17 176.9(11) . . . . ?
O2 N3 C16 C15 -55.4(13) . . . . ?
O2 N3 C12 C13 51.3(18) . . . . ?
O2 N3 C12 C19 -177.8(12) . . . . ?
Si2A Si2A N4 Al2 178.3(15) 2_556 . . . ?
Si2A Si2A N4 N4 175(5) 2_556 . . 2_556 ?
C22A Si2A N4 Al2 139.6(11) . . . . ?
C22A Si2A N4 Si2A -38.7(11) . . . 2_556 ?
C22A Si2A N4 N4 136(4) . . . 2_556 ?
C21A Si2A N4 Al2 18.3(13) . . . . ?
C21A Si2A N4 Si2A -160.1(8) . . . 2_556 ?
C21A Si2A N4 N4 15(4) . . . 2_556 ?
C16 N3 O2 Al2 -119.6(9) . . . . ?
C16 N3 C12 C13 -60.4(17) . . . . ?
C16 N3 C12 C19 70.5(15) . . . . ?
C16 C17A C18A C19A -43(2) . . . . ?
C16 C15A C14A C13A 44(2) . . . . ?
C16 C17 C18 C19 -44(2) . . . . ?
C16 C15 C14 C13 53(2) . . . . ?
C16 N3A O2A Al2 -125.2(9) . . . . ?
C17A C16 C15A C14A 71.1(18) . . . . ?
C17A C16 N3A Al2 105.8(14) . . . . ?
C17A C16 N3A C12A -71.3(13) . . . . ?
C17A C16 N3A O2A 171.5(10) . . . . ?
C17A C18A C19A C12A 41.3(19) . . . . ?
C15A C16 C17A C18A -70.5(17) . . . . ?
C15A C16 N3A Al2 -126.7(14) . . . . ?
C15A C16 N3A C12A 56.2(16) . . . . ?
C15A C16 N3A O2A -61.0(13) . . . . ?
C13A C12A C19A C18A 71.2(18) . . . . ?
C13A C12A N3A Al2 127.1(11) . . . . ?
C13A C12A N3A C16 -55.5(16) . . . . ?
C13A C12A N3A O2A 63.6(14) . . . . ?
C12A C13A C14A C15A -46.1(19) . . . . ?
C12A N3A O2A Al2 115.1(10) . . . . ?
C14A C13A C12A C19A -68.4(18) . . . . ?
C14A C13A C12A N3A 51.8(17) . . . . ?
C19A C12A N3A Al2 -107.9(13) . . . . ?
C19A C12A N3A C16 69.5(14) . . . . ?
C19A C12A N3A O2A -171.4(11) . . . . ?
C17 C16 C15 C14 61.5(19) . . . . ?
C17 C18 C19 C12 48(2) . . . . ?
C15 C16 C17 C18 -66.7(18) . . . . ?
C13 C12 C19 C18 67.3(19) . . . . ?
C12 N3 O2 Al2 125.4(13) . . . . ?
C12 N3 C16 C17 -69.1(15) . . . . ?
C12 N3 C16 C15 58.6(16) . . . . ?
C12 C13 C14 C15 -49(2) . . . . ?
C14 C13 C12 N3 56.1(19) . . . . ?
C14 C13 C12 C19 -66.8(19) . . . . ?
N4 Al2 O2 N3 92.1(9) 2_556 . . . ?
N4 Al2 O2 N3 74.2(11) . . . . ?
N4 Al2 N4 Si2 -1(3) 2_556 . . . ?
N4 Al2 N4 Si2 179(4) 2_556 . . 2_556 ?
N4 Al2 N4 Si2A 174(6) 2_556 . . 2_556 ?
N4 Al2 N4 Si2A -2(2) 2_556 . . . ?
N4 Al2 O2A N3A 95.4(9) . . . . ?
N4 Al2 O2A N3A 107.0(8) 2_556 . . . ?
N4 Si2A N4 Al2 4(3) 2_556 . . . ?
N4 Si2A N4 Si2A -175(5) 2_556 . . 2_556 ?
Si1 N2 Si1 C10 -76.7(10) 2_657 . . . ?
Si1 N2 Si1 C9 40.8(9) 2_657 . . . ?
Si1 N2 Si1 C11 156.8(10) 2_657 . . . ?
Si1A N2 Si1A C11A 169.2(8) 2_657 . . . ?
Si1A N2 Si1A C9A 48.2(8) 2_657 . . . ?
Si1A N2 Si1A C10A -75.7(8) 2_657 . . . ?
N3A Al2 N4 N4 -97(3) 2_556 . . 2_556 ?
N3A Al2 N4 N4 90(3) . . . 2_556 ?
N3A Al2 O2A N3A -130.7(12) 2_556 . . . ?
N3A C16 C17A C18A 58.3(17) . . . . ?
N3A C16 C15A C14A -52.0(19) . . . . ?
N3A C12A C19A C18A -52.5(17) . . . . ?
O2A Al2 N4 N4 38(3) . . . 2_556 ?
O2A Al2 N4 N4 -146(3) 2_556 . . 2_556 ?
O2A Al2 O2A N3A -78.5(7) 2_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.025
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 85.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 143.8
_STOE_evaluation_LANA_max_2theta_desired 143.8
_STOE_evaluation_LANA_mean_redundancy 3.2
_STOE_evaluation_LANA_number_refls_after_OR 14563
_STOE_evaluation_LANA_number_refls_outliers 4084
_STOE_evaluation_LANA_number_refls_total 18647
_STOE_evaluation_LANA_number_refls_unique 4526
_STOE_evaluation_LANA_number_refls_written 14563
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.7   29.1   44.5   59.9   75.3   90.7  106.1  121.5  136.9
#----------------------------------------------------------------------------
<Resolution>    5.14   2.92   2.03   1.55   1.26   1.08   0.97   0.88   0.83
N(total)          76    531    823   1065   1734   4485   4268   3863   1802
<Redundancy>     1.9    3.0    2.3    2.0    2.1    4.4    4.0    3.7    2.8
Complet. [%%]    92.7   98.7   95.7   89.8   85.9   89.2   86.4   84.4   69.7
<I/sigma>      458.3  184.7   87.1   46.9   34.1   15.6   14.0   11.0    9.6
R(int)         0.007  0.010  0.012  0.013  0.036  0.045  0.044  0.057  0.054
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1808
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '21.0 h'
_STOE_measurement_total_frame_number 3787
_STOE_measurement_total_run_number 33
_STOE_measurement_tube_power     '30.0 W'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57283
2 0.42717

####################################################################### 
# 
# 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_sv1851
_database_code_depnum_ccdc_archive 'CCDC 2516488'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Al2 N10 O4 Si4'
_chemical_formula_sum            'C56 H68 Al2 N10 O4 Si4'
_chemical_formula_weight         1111.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.3327(4)
_cell_length_b                   10.85700(10)
_cell_length_c                   25.1255(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.480(2)
_cell_angle_gamma                90
_cell_volume                     5792.70(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38697
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.62
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -1 3 0.0500
4 0 -1 0.0200
0 -1 3 0.0360
-3 2 -5 0.0810
-2 5 4 0.0450
1 -2 -1 0.0050
0 -1 -2 0.0280
1 1 5 0.0490
4 2 -5 0.0580

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34975
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.120
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
 2001 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8929
_reflns_number_total             10760
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+6.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C28(H28), C22(H22), C39(H39), C21(H21), C37(H37),
 C48(H48), C38(H38), C29(H29), C40(H40), C26(H26), C34(H34), C16(H16), C42(H42),
  C15(H15), C55(H55), C56(H56), C33(H33), C49(H49), C17(H17), C45(H45),
 C23(H23), C51(H51), C20(H20), C54(H54), C44(H44), C50(H50), C53(H53), C43(H43),
  C31(H31), C32(H32)
1.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C3(H3A,
 H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si3 Si 0.87275(2) 0.32109(5) 0.78405(2) 0.01682(12) Uani 1 1 d . . . . .
Si1 Si 0.62124(2) 0.84419(5) 0.49358(2) 0.01699(12) Uani 1 1 d . . . . .
Si4 Si 0.74058(2) 0.26346(5) 0.79164(2) 0.01515(11) Uani 1 1 d . . . . .
Al2 Al 0.77032(2) 0.44472(5) 0.69845(2) 0.01121(11) Uani 1 1 d . . . . .
Al1 Al 0.71536(2) 0.66609(5) 0.56358(2) 0.01247(12) Uani 1 1 d . . . . .
Si2 Si 0.73732(3) 0.77834(6) 0.44918(2) 0.02200(13) Uani 1 1 d . . . . .
O1 O 0.79573(6) 0.67728(13) 0.59056(5) 0.0146(3) Uani 1 1 d . . . . .
O4 O 0.82048(6) 0.43674(12) 0.64538(5) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.65246(6) 0.57936(12) 0.58689(5) 0.0135(3) Uani 1 1 d . . . . .
O3 O 0.69985(6) 0.52984(12) 0.70541(5) 0.0128(3) Uani 1 1 d . . . . .
N4 N 0.69839(7) 0.77401(15) 0.62624(6) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.93496(7) 0.59529(17) 0.52920(7) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.74893(7) 0.50916(16) 0.53237(6) 0.0147(3) Uani 1 1 d . . . . .
N6 N 0.79506(7) 0.34193(15) 0.75723(6) 0.0148(3) Uani 1 1 d . . . . .
N9 N 0.82018(7) 0.60203(15) 0.71370(6) 0.0129(3) Uani 1 1 d . . . . .
N7 N 0.70936(7) 0.34064(15) 0.65116(6) 0.0129(3) Uani 1 1 d . . . . .
N1 N 0.69158(7) 0.76213(16) 0.50246(6) 0.0173(3) Uani 1 1 d . . . . .
N8 N 0.53721(7) 0.43407(16) 0.69818(7) 0.0173(3) Uani 1 1 d . . . . .
N5 N 0.52288(7) 0.68755(16) 0.65596(6) 0.0162(3) Uani 1 1 d . . . . .
N10 N 0.98071(8) 0.53449(18) 0.63661(7) 0.0205(4) Uani 1 1 d . . . . .
C46 C 0.64226(8) 0.50152(18) 0.67744(7) 0.0129(4) Uani 1 1 d . . . . .
C19 C 0.81131(9) 0.49290(19) 0.54301(7) 0.0142(4) Uani 1 1 d . . . . .
C18 C 0.98255(9) 0.6552(2) 0.50939(8) 0.0239(5) Uani 1 1 d . . . . .
H18 H 1.010067 0.610045 0.490437 0.029 Uiso 1 1 calc R U . . .
C11 C 0.66478(9) 0.21785(19) 0.75257(8) 0.0177(4) Uani 1 1 d . . . . .
H11A H 0.640235 0.290188 0.743340 0.026 Uiso 1 1 calc R U . . .
H11B H 0.641579 0.164125 0.773852 0.026 Uiso 1 1 calc R U . . .
H11C H 0.673737 0.175885 0.720527 0.026 Uiso 1 1 calc R U . . .
C27 C 0.67541(9) 0.89338(19) 0.71887(8) 0.0191(4) Uani 1 1 d . . . . .
H27 H 0.667520 0.934063 0.750111 0.023 Uiso 1 1 calc R U . . .
C28 C 0.72106(9) 0.93758(19) 0.68782(8) 0.0191(4) Uani 1 1 d . . . . .
H28 H 0.744314 1.007575 0.698023 0.023 Uiso 1 1 calc R U . . .
C36 C 0.86535(8) 0.62268(19) 0.68105(7) 0.0143(4) Uani 1 1 d . . . . .
C22 C 0.74094(10) 0.3230(2) 0.48200(8) 0.0218(4) Uani 1 1 d . . . . .
H22 H 0.716178 0.265687 0.462137 0.026 Uiso 1 1 calc R U . . .
C39 C 0.84781(9) 0.7854(2) 0.76207(8) 0.0205(4) Uani 1 1 d . . . . .
H39 H 0.840251 0.840824 0.788953 0.025 Uiso 1 1 calc R U . . .
C25 C 0.65497(8) 0.72940(18) 0.65612(7) 0.0135(4) Uani 1 1 d . . . . .
C21 C 0.80593(9) 0.3074(2) 0.49145(8) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.825376 0.240239 0.477008 0.024 Uiso 1 1 calc R U . . .
C37 C 0.90554(9) 0.7233(2) 0.68915(8) 0.0181(4) Uani 1 1 d . . . . .
H37 H 0.937858 0.735475 0.667346 0.022 Uiso 1 1 calc R U . . .
C48 C 0.60053(9) 0.54020(19) 0.76739(8) 0.0170(4) Uani 1 1 d . . . . .
H48 H 0.638806 0.576408 0.779367 0.020 Uiso 1 1 calc R U . . .
C38 C 0.89685(9) 0.8047(2) 0.72986(8) 0.0210(4) Uani 1 1 d . . . . .
H38 H 0.923464 0.872133 0.735895 0.025 Uiso 1 1 calc R U . . .
C29 C 0.73103(9) 0.87570(18) 0.64184(8) 0.0166(4) Uani 1 1 d . . . . .
H29 H 0.761335 0.905013 0.620777 0.020 Uiso 1 1 calc R U . . .
C40 C 0.81110(9) 0.68217(19) 0.75286(7) 0.0163(4) Uani 1 1 d . . . . .
H40 H 0.778889 0.667381 0.774501 0.020 Uiso 1 1 calc R U . . .
C14 C 0.89560(9) 0.66153(19) 0.55618(7) 0.0157(4) Uani 1 1 d . . . . .
C24 C 0.62515(8) 0.60966(18) 0.63313(7) 0.0126(4) Uani 1 1 d . . . . .
C26 C 0.64186(9) 0.78878(18) 0.70308(8) 0.0162(4) Uani 1 1 d . . . . .
H26 H 0.611060 0.758373 0.723382 0.019 Uiso 1 1 calc R U . . .
C52 C 0.64975(8) 0.38203(18) 0.64593(7) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.58460(9) 0.8898(2) 0.55563(8) 0.0206(4) Uani 1 1 d . . . . .
H1A H 0.571470 0.817271 0.573403 0.031 Uiso 1 1 calc R U . . .
H1B H 0.548739 0.941432 0.546155 0.031 Uiso 1 1 calc R U . . .
H1C H 0.614850 0.933997 0.579096 0.031 Uiso 1 1 calc R U . . .
C34 C 0.46061(9) 0.6996(2) 0.64606(9) 0.0223(4) Uani 1 1 d . . . . .
H34 H 0.439113 0.744165 0.670205 0.027 Uiso 1 1 calc R U . . .
C16 C 0.95175(10) 0.8478(2) 0.54285(9) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.957405 0.932194 0.547517 0.032 Uiso 1 1 calc R U . . .
C42 C 0.93274(10) 0.3348(2) 0.63080(8) 0.0205(4) Uani 1 1 d . . . . .
H42 H 0.896390 0.287324 0.630165 0.025 Uiso 1 1 calc R U . . .
C15 C 0.90181(9) 0.7880(2) 0.56319(8) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.872938 0.831863 0.581241 0.025 Uiso 1 1 calc R U . . .
C55 C 0.68173(9) 0.17559(19) 0.59136(8) 0.0196(4) Uani 1 1 d . . . . .
H55 H 0.693569 0.106260 0.573027 0.023 Uiso 1 1 calc R U . . .
C12 C 0.76865(10) 0.1085(2) 0.81904(8) 0.0234(4) Uani 1 1 d . . . . .
H12A H 0.775365 0.054242 0.789952 0.035 Uiso 1 1 calc R U . . .
H12B H 0.737416 0.073836 0.839720 0.035 Uiso 1 1 calc R U . . .
H12C H 0.807404 0.118813 0.841347 0.035 Uiso 1 1 calc R U . . .
C47 C 0.59105(9) 0.49082(18) 0.71638(8) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.62898(11) 0.9993(2) 0.46082(9) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.655437 1.051692 0.484120 0.038 Uiso 1 1 calc R U . . .
H2B H 0.588089 1.036131 0.454004 0.038 Uiso 1 1 calc R U . . .
H2C H 0.647352 0.988945 0.427687 0.038 Uiso 1 1 calc R U . . .
C9 C 0.88275(10) 0.3175(2) 0.85969(8) 0.0247(5) Uani 1 1 d . . . . .
H9A H 0.874156 0.397646 0.873358 0.037 Uiso 1 1 calc R U . . .
H9B H 0.925167 0.294137 0.871685 0.037 Uiso 1 1 calc R U . . .
H9C H 0.854006 0.258744 0.872387 0.037 Uiso 1 1 calc R U . . .
C56 C 0.72509(9) 0.24041(18) 0.62411(8) 0.0165(4) Uani 1 1 d . . . . .
H56 H 0.766763 0.214043 0.627679 0.020 Uiso 1 1 calc R U . . .
C33 C 0.42637(10) 0.6495(2) 0.60182(10) 0.0311(5) Uani 1 1 d . . . . .
H33 H 0.382850 0.658298 0.596737 0.037 Uiso 1 1 calc R U . . .
C49 C 0.55200(10) 0.5346(2) 0.80019(8) 0.0233(5) Uani 1 1 d . . . . .
H49 H 0.556927 0.568617 0.834314 0.028 Uiso 1 1 calc R U . . .
C17 C 0.99297(10) 0.7796(2) 0.51549(9) 0.0281(5) Uani 1 1 d . . . . .
H17 H 1.027027 0.817039 0.501516 0.034 Uiso 1 1 calc R U . . .
C45 C 1.03638(9) 0.4787(2) 0.63286(8) 0.0264(5) Uani 1 1 d . . . . .
H45 H 1.072158 0.527788 0.633490 0.032 Uiso 1 1 calc R U . . .
C23 C 0.71457(9) 0.4255(2) 0.50294(8) 0.0198(4) Uani 1 1 d . . . . .
H23 H 0.671340 0.437475 0.496486 0.024 Uiso 1 1 calc R U . . .
C51 C 0.49166(9) 0.4279(2) 0.73093(9) 0.0227(4) Uani 1 1 d . . . . .
H51 H 0.454608 0.387250 0.718884 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84128(9) 0.3922(2) 0.52231(8) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.884591 0.382189 0.529194 0.021 Uiso 1 1 calc R U . . .
C8 C 0.90589(10) 0.1756(2) 0.75754(9) 0.0256(5) Uani 1 1 d . . . . .
H8A H 0.880914 0.106658 0.766801 0.038 Uiso 1 1 calc R U . . .
H8B H 0.948481 0.164818 0.772932 0.038 Uiso 1 1 calc R U . . .
H8C H 0.905206 0.180910 0.719354 0.038 Uiso 1 1 calc R U . . .
C10 C 0.71771(10) 0.3570(2) 0.84928(8) 0.0213(4) Uani 1 1 d . . . . .
H10A H 0.752621 0.361540 0.876303 0.032 Uiso 1 1 calc R U . . .
H10B H 0.682545 0.318861 0.863901 0.032 Uiso 1 1 calc R U . . .
H10C H 0.706223 0.438521 0.837204 0.032 Uiso 1 1 calc R U . . .
C54 C 0.61956(10) 0.2163(2) 0.58629(8) 0.0206(4) Uani 1 1 d . . . . .
H54 H 0.589190 0.173824 0.564455 0.025 Uiso 1 1 calc R U . . .
C30 C 0.55343(8) 0.62447(18) 0.62062(7) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.93069(9) 0.4460(2) 0.77258(8) 0.0216(4) Uani 1 1 d . . . . .
H7A H 0.935780 0.451441 0.735099 0.032 Uiso 1 1 calc R U . . .
H7B H 0.970525 0.427243 0.791965 0.032 Uiso 1 1 calc R U . . .
H7C H 0.915434 0.523158 0.784800 0.032 Uiso 1 1 calc R U . . .
C13 C 0.84175(8) 0.59329(18) 0.58014(7) 0.0138(4) Uani 1 1 d . . . . .
C44 C 1.04362(10) 0.3536(2) 0.62816(9) 0.0296(5) Uani 1 1 d . . . . .
H44 H 1.083126 0.319371 0.625270 0.036 Uiso 1 1 calc R U . . .
C50 C 0.49619(10) 0.4780(2) 0.78158(9) 0.0258(5) Uani 1 1 d . . . . .
H50 H 0.462651 0.473827 0.802596 0.031 Uiso 1 1 calc R U . . .
C3 C 0.55782(10) 0.7579(2) 0.45215(9) 0.0259(5) Uani 1 1 d . . . . .
H3A H 0.575005 0.722019 0.421784 0.039 Uiso 1 1 calc R U . . .
H3B H 0.524461 0.813536 0.440144 0.039 Uiso 1 1 calc R U . . .
H3C H 0.541544 0.693904 0.473345 0.039 Uiso 1 1 calc R U . . .
C53 C 0.60306(9) 0.31962(19) 0.61371(8) 0.0176(4) Uani 1 1 d . . . . .
H53 H 0.561611 0.347254 0.610795 0.021 Uiso 1 1 calc R U . . .
C43 C 0.99080(11) 0.2796(2) 0.62784(8) 0.0269(5) Uani 1 1 d . . . . .
H43 H 0.994224 0.194428 0.625666 0.032 Uiso 1 1 calc R U . . .
C5 C 0.68927(11) 0.7776(3) 0.38194(8) 0.0315(5) Uani 1 1 d . . . . .
H5A H 0.670855 0.697619 0.375481 0.047 Uiso 1 1 calc R U . . .
H5B H 0.716042 0.796443 0.354428 0.047 Uiso 1 1 calc R U . . .
H5C H 0.656500 0.838202 0.381772 0.047 Uiso 1 1 calc R U . . .
C41 C 0.92966(9) 0.46256(19) 0.63476(7) 0.0162(4) Uani 1 1 d . . . . .
C35 C 0.86524(8) 0.52477(18) 0.63679(7) 0.0135(4) Uani 1 1 d . . . . .
C31 C 0.52309(9) 0.5734(2) 0.57457(8) 0.0203(4) Uani 1 1 d . . . . .
H31 H 0.545695 0.531596 0.550361 0.024 Uiso 1 1 calc R U . . .
C32 C 0.45852(10) 0.5861(2) 0.56546(9) 0.0303(5) Uani 1 1 d . . . . .
H32 H 0.436930 0.552123 0.535042 0.036 Uiso 1 1 calc R U . . .
C4 C 0.78632(11) 0.9221(3) 0.45667(10) 0.0360(6) Uani 1 1 d . . . . .
H4A H 0.759256 0.992330 0.458428 0.054 Uiso 1 1 calc R U . . .
H4B H 0.810477 0.930272 0.426528 0.054 Uiso 1 1 calc R U . . .
H4C H 0.814277 0.917178 0.488890 0.054 Uiso 1 1 calc R U . . .
C6 C 0.79487(10) 0.6530(2) 0.43704(8) 0.0286(5) Uani 1 1 d . . . . .
H6A H 0.827675 0.651150 0.465974 0.043 Uiso 1 1 calc R U . . .
H6B H 0.812892 0.668748 0.404121 0.043 Uiso 1 1 calc R U . . .
H6C H 0.773482 0.575156 0.434807 0.043 Uiso 1 1 calc R U . . .


_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
Si3 N6 1.7433(16) . ?
Si3 C9 1.892(2) . ?
Si3 C8 1.879(2) . ?
Si3 C7 1.875(2) . ?
Si1 N1 1.7410(17) . ?
Si1 C1 1.876(2) . ?
Si1 C2 1.889(2) . ?
Si1 C3 1.877(2) . ?
Si4 N6 1.7365(17) . ?
Si4 C11 1.876(2) . ?
Si4 C12 1.893(2) . ?
Si4 C10 1.871(2) . ?
Al2 O4 1.7897(13) . ?
Al2 O3 1.7875(13) . ?
Al2 N6 1.8857(17) . ?
Al2 N9 2.0291(17) . ?
Al2 N7 2.0211(17) . ?
Al1 O1 1.7867(13) . ?
Al1 O2 1.7832(14) . ?
Al1 N4 2.0226(17) . ?
Al1 N2 2.0343(17) . ?
Al1 N1 1.8854(17) . ?
Si2 N1 1.7392(17) . ?
Si2 C5 1.891(2) . ?
Si2 C4 1.878(3) . ?
Si2 C6 1.877(2) . ?
O1 C13 1.383(2) . ?
O4 C35 1.382(2) . ?
O2 C24 1.388(2) . ?
O3 C46 1.390(2) . ?
N4 C25 1.337(2) . ?
N4 C29 1.344(3) . ?
N3 C18 1.341(3) . ?
N3 C14 1.338(3) . ?
N2 C19 1.344(2) . ?
N2 C23 1.343(3) . ?
N9 C36 1.343(2) . ?
N9 C40 1.341(2) . ?
N7 C52 1.343(2) . ?
N7 C56 1.343(3) . ?
N8 C47 1.344(2) . ?
N8 C51 1.334(3) . ?
N5 C34 1.334(3) . ?
N5 C30 1.339(2) . ?
N10 C45 1.344(3) . ?
N10 C41 1.337(3) . ?
C46 C24 1.635(3) . ?
C46 C52 1.536(3) . ?
C46 C47 1.539(3) . ?
C19 C20 1.392(3) . ?
C19 C13 1.538(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.390(3) . ?
C27 C26 1.380(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(3) . ?
C36 C37 1.392(3) . ?
C36 C35 1.538(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.394(3) . ?
C22 C23 1.374(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.398(3) . ?
C39 C40 1.374(3) . ?
C25 C24 1.536(3) . ?
C25 C26 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.386(3) . ?
C48 C49 1.385(3) . ?
C38 H38 0.9300 . ?
C29 H29 0.9300 . ?
C40 H40 0.9300 . ?
C14 C15 1.389(3) . ?
C14 C13 1.537(3) . ?
C24 C30 1.541(2) . ?
C26 H26 0.9300 . ?
C52 C53 1.397(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.382(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(3) . ?
C16 C17 1.382(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(3) . ?
C42 C41 1.393(3) . ?
C15 H15 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.372(3) . ?
C55 C54 1.392(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C56 H56 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(3) . ?
C17 H17 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.374(4) . ?
C23 H23 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.379(3) . ?
C20 H20 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.380(3) . ?
C30 C31 1.386(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 C35 1.641(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.383(3) . ?
C50 H50 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C53 H53 0.9300 . ?
C43 H43 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C41 C35 1.536(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
N6 Si3 C9 113.75(9) . . ?
N6 Si3 C8 110.38(9) . . ?
N6 Si3 C7 117.58(9) . . ?
C8 Si3 C9 109.16(10) . . ?
C7 Si3 C9 99.01(10) . . ?
C7 Si3 C8 106.12(10) . . ?
N1 Si1 C1 116.80(9) . . ?
N1 Si1 C2 113.71(9) . . ?
N1 Si1 C3 112.48(10) . . ?
C1 Si1 C2 100.81(10) . . ?
C1 Si1 C3 104.90(10) . . ?
C3 Si1 C2 106.98(10) . . ?
N6 Si4 C11 116.95(8) . . ?
N6 Si4 C12 114.43(9) . . ?
N6 Si4 C10 110.83(9) . . ?
C11 Si4 C12 100.52(9) . . ?
C10 Si4 C11 105.82(9) . . ?
C10 Si4 C12 107.31(10) . . ?
O4 Al2 N6 114.36(7) . . ?
O4 Al2 N9 80.88(6) . . ?
O4 Al2 N7 86.10(6) . . ?
O3 Al2 O4 131.77(7) . . ?
O3 Al2 N6 113.85(7) . . ?
O3 Al2 N9 88.67(6) . . ?
O3 Al2 N7 81.18(6) . . ?
N6 Al2 N9 104.35(7) . . ?
N6 Al2 N7 104.23(7) . . ?
N7 Al2 N9 151.39(7) . . ?
O1 Al1 N4 84.37(6) . . ?
O1 Al1 N2 80.95(6) . . ?
O1 Al1 N1 116.44(7) . . ?
O2 Al1 O1 129.51(7) . . ?
O2 Al1 N4 81.61(6) . . ?
O2 Al1 N2 89.31(7) . . ?
O2 Al1 N1 114.03(7) . . ?
N4 Al1 N2 151.77(7) . . ?
N1 Al1 N4 105.04(7) . . ?
N1 Al1 N2 103.08(7) . . ?
N1 Si2 C5 113.02(9) . . ?
N1 Si2 C4 110.78(11) . . ?
N1 Si2 C6 118.40(9) . . ?
C4 Si2 C5 110.03(12) . . ?
C6 Si2 C5 99.14(11) . . ?
C6 Si2 C4 104.61(12) . . ?
C13 O1 Al1 123.79(12) . . ?
C35 O4 Al2 123.63(12) . . ?
C24 O2 Al1 122.61(12) . . ?
C46 O3 Al2 123.17(11) . . ?
C25 N4 Al1 114.33(13) . . ?
C25 N4 C29 120.08(17) . . ?
C29 N4 Al1 125.23(13) . . ?
C14 N3 C18 117.47(19) . . ?
C19 N2 Al1 114.31(13) . . ?
C23 N2 Al1 125.77(13) . . ?
C23 N2 C19 119.91(17) . . ?
Si3 N6 Al2 124.34(9) . . ?
Si4 N6 Si3 113.61(9) . . ?
Si4 N6 Al2 121.99(9) . . ?
C36 N9 Al2 114.77(13) . . ?
C40 N9 Al2 125.08(13) . . ?
C40 N9 C36 120.15(17) . . ?
C52 N7 Al2 114.86(13) . . ?
C56 N7 Al2 124.95(13) . . ?
C56 N7 C52 120.12(17) . . ?
Si1 N1 Al1 123.30(9) . . ?
Si2 N1 Si1 112.93(9) . . ?
Si2 N1 Al1 123.77(9) . . ?
C51 N8 C47 117.54(18) . . ?
C34 N5 C30 117.77(17) . . ?
C41 N10 C45 117.1(2) . . ?
O3 C46 C24 108.33(14) . . ?
O3 C46 C52 108.48(14) . . ?
O3 C46 C47 110.00(15) . . ?
C52 C46 C24 106.44(14) . . ?
C52 C46 C47 112.27(15) . . ?
C47 C46 C24 111.17(14) . . ?
N2 C19 C20 120.68(18) . . ?
N2 C19 C13 112.36(16) . . ?
C20 C19 C13 126.94(17) . . ?
N3 C18 H18 118.1 . . ?
N3 C18 C17 123.7(2) . . ?
C17 C18 H18 118.1 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.65(19) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.50(19) . . ?
C29 C28 H28 120.8 . . ?
N9 C36 C37 120.65(18) . . ?
N9 C36 C35 112.01(16) . . ?
C37 C36 C35 127.34(17) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C23 C22 C21 118.01(19) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C40 C39 C38 118.07(19) . . ?
N4 C25 C24 112.31(16) . . ?
N4 C25 C26 120.83(18) . . ?
C26 C25 C24 126.84(17) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.73(19) . . ?
C20 C21 H21 120.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.17(18) . . ?
C38 C37 H37 120.4 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C49 C48 C47 118.82(19) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.66(19) . . ?
C37 C38 H38 120.2 . . ?
N4 C29 C28 122.08(18) . . ?
N4 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
N9 C40 C39 122.19(18) . . ?
N9 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
N3 C14 C15 122.59(18) . . ?
N3 C14 C13 117.90(18) . . ?
C15 C14 C13 119.51(17) . . ?
O2 C24 C46 108.39(14) . . ?
O2 C24 C25 108.87(15) . . ?
O2 C24 C30 110.01(15) . . ?
C25 C24 C46 107.11(14) . . ?
C25 C24 C30 110.85(15) . . ?
C30 C24 C46 111.51(14) . . ?
C27 C26 C25 118.86(18) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N7 C52 C46 112.10(16) . . ?
N7 C52 C53 120.67(18) . . ?
C53 C52 C46 127.21(17) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C34 H34 118.3 . . ?
N5 C34 C33 123.45(19) . . ?
C33 C34 H34 118.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C15 118.7(2) . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 118.9(2) . . ?
C41 C42 H42 120.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.5 . . ?
C56 C55 H55 120.8 . . ?
C56 C55 C54 118.31(19) . . ?
C54 C55 H55 120.8 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N8 C47 C46 116.97(16) . . ?
N8 C47 C48 122.44(17) . . ?
C48 C47 C46 120.58(17) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C56 C55 122.17(18) . . ?
N7 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C34 C33 H33 120.9 . . ?
C32 C33 C34 118.16(19) . . ?
C32 C33 H33 120.9 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(2) . . ?
C50 C49 H49 120.4 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N10 C45 H45 118.0 . . ?
N10 C45 C44 124.0(2) . . ?
C44 C45 H45 118.0 . . ?
N2 C23 C22 122.43(18) . . ?
N2 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
N8 C51 H51 118.0 . . ?
N8 C51 C50 123.94(19) . . ?
C50 C51 H51 118.0 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.19(18) . . ?
C21 C20 H20 120.4 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.89(19) . . ?
C53 C54 H54 120.1 . . ?
N5 C30 C24 117.07(16) . . ?
N5 C30 C31 122.67(17) . . ?
C31 C30 C24 120.26(17) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C13 C19 108.42(15) . . ?
O1 C13 C14 109.08(16) . . ?
O1 C13 C35 107.35(14) . . ?
C19 C13 C35 106.32(15) . . ?
C14 C13 C19 113.08(15) . . ?
C14 C13 C35 112.36(14) . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.4(2) . . ?
C43 C44 H44 120.8 . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.06(19) . . ?
C51 C50 H50 121.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.82(18) . . ?
C54 C53 H53 120.6 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(2) . . ?
C44 C43 H43 120.6 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N10 C41 C42 122.70(18) . . ?
N10 C41 C35 118.04(18) . . ?
C42 C41 C35 119.26(18) . . ?
O4 C35 C36 108.56(14) . . ?
O4 C35 C13 106.89(14) . . ?
O4 C35 C41 109.55(16) . . ?
C36 C35 C13 107.03(15) . . ?
C41 C35 C36 112.84(15) . . ?
C41 C35 C13 111.74(14) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.51(19) . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Al2 O4 C35 C36 2.4(2) . . . . ?
Al2 O4 C35 C13 -112.78(14) . . . . ?
Al2 O4 C35 C41 125.98(14) . . . . ?
Al2 O3 C46 C24 -109.69(14) . . . . ?
Al2 O3 C46 C52 5.5(2) . . . . ?
Al2 O3 C46 C47 128.60(13) . . . . ?
Al2 N9 C36 C37 -176.06(14) . . . . ?
Al2 N9 C36 C35 4.02(19) . . . . ?
Al2 N9 C40 C39 178.03(15) . . . . ?
Al2 N7 C52 C46 0.48(19) . . . . ?
Al2 N7 C52 C53 179.05(14) . . . . ?
Al2 N7 C56 C55 -178.05(15) . . . . ?
Al1 O1 C13 C19 -0.5(2) . . . . ?
Al1 O1 C13 C14 123.06(14) . . . . ?
Al1 O1 C13 C35 -114.96(14) . . . . ?
Al1 O2 C24 C46 -112.56(14) . . . . ?
Al1 O2 C24 C25 3.62(19) . . . . ?
Al1 O2 C24 C30 125.28(14) . . . . ?
Al1 N4 C25 C24 -3.75(19) . . . . ?
Al1 N4 C25 C26 174.90(14) . . . . ?
Al1 N4 C29 C28 -173.33(15) . . . . ?
Al1 N2 C19 C20 -177.27(14) . . . . ?
Al1 N2 C19 C13 4.27(19) . . . . ?
Al1 N2 C23 C22 178.29(16) . . . . ?
O1 Al1 O2 C24 70.96(16) . . . . ?
O1 Al1 N1 Si1 -137.70(10) . . . . ?
O1 Al1 N1 Si2 42.23(14) . . . . ?
O1 C13 C35 O4 79.04(18) . . . . ?
O1 C13 C35 C36 -37.12(18) . . . . ?
O1 C13 C35 C41 -161.13(15) . . . . ?
O4 Al2 O3 C46 72.34(16) . . . . ?
O4 Al2 N6 Si3 41.32(13) . . . . ?
O4 Al2 N6 Si4 -141.52(9) . . . . ?
O2 Al1 O1 C13 83.74(15) . . . . ?
O2 Al1 N1 Si1 40.84(14) . . . . ?
O2 Al1 N1 Si2 -139.23(10) . . . . ?
O2 C24 C30 N5 -160.84(16) . . . . ?
O2 C24 C30 C31 19.3(2) . . . . ?
O3 Al2 O4 C35 79.68(16) . . . . ?
O3 Al2 N6 Si3 -140.02(10) . . . . ?
O3 Al2 N6 Si4 37.14(13) . . . . ?
O3 C46 C24 O2 87.13(17) . . . . ?
O3 C46 C24 C25 -30.19(19) . . . . ?
O3 C46 C24 C30 -151.63(15) . . . . ?
O3 C46 C52 N7 -3.3(2) . . . . ?
O3 C46 C52 C53 178.22(18) . . . . ?
O3 C46 C47 N8 -163.54(16) . . . . ?
O3 C46 C47 C48 17.7(2) . . . . ?
N4 Al1 O1 C13 158.00(14) . . . . ?
N4 Al1 O2 C24 -4.56(13) . . . . ?
N4 Al1 N1 Si1 -46.54(13) . . . . ?
N4 Al1 N1 Si2 133.39(11) . . . . ?
N4 C25 C24 O2 0.5(2) . . . . ?
N4 C25 C24 C46 117.55(16) . . . . ?
N4 C25 C24 C30 -120.60(17) . . . . ?
N4 C25 C26 C27 -1.3(3) . . . . ?
N3 C18 C17 C16 -1.0(3) . . . . ?
N3 C14 C15 C16 -1.9(3) . . . . ?
N3 C14 C13 O1 -160.72(16) . . . . ?
N3 C14 C13 C19 -40.0(2) . . . . ?
N3 C14 C13 C35 80.4(2) . . . . ?
N2 Al1 O1 C13 2.19(14) . . . . ?
N2 Al1 O2 C24 148.62(14) . . . . ?
N2 Al1 N1 Si1 136.02(11) . . . . ?
N2 Al1 N1 Si2 -44.05(13) . . . . ?
N2 C19 C20 C21 -1.3(3) . . . . ?
N2 C19 C13 O1 -2.6(2) . . . . ?
N2 C19 C13 C14 -123.74(17) . . . . ?
N2 C19 C13 C35 112.51(17) . . . . ?
N6 Al2 O4 C35 -101.96(14) . . . . ?
N6 Al2 O3 C46 -106.03(14) . . . . ?
N9 Al2 O4 C35 -0.26(14) . . . . ?
N9 Al2 O3 C46 148.86(14) . . . . ?
N9 Al2 N6 Si3 -45.03(12) . . . . ?
N9 Al2 N6 Si4 132.13(10) . . . . ?
N9 C36 C37 C38 -2.6(3) . . . . ?
N9 C36 C35 O4 -4.0(2) . . . . ?
N9 C36 C35 C13 111.04(17) . . . . ?
N9 C36 C35 C41 -125.64(17) . . . . ?
N7 Al2 O4 C35 154.18(14) . . . . ?
N7 Al2 O3 C46 -4.30(13) . . . . ?
N7 Al2 N6 Si3 133.48(10) . . . . ?
N7 Al2 N6 Si4 -49.36(12) . . . . ?
N7 C52 C53 C54 -1.5(3) . . . . ?
N1 Al1 O1 C13 -97.99(15) . . . . ?
N1 Al1 O2 C24 -107.35(14) . . . . ?
N8 C51 C50 C49 -2.2(4) . . . . ?
N5 C34 C33 C32 -1.5(4) . . . . ?
N5 C30 C31 C32 -1.4(3) . . . . ?
N10 C45 C44 C43 -0.8(3) . . . . ?
N10 C41 C35 O4 -167.93(16) . . . . ?
N10 C41 C35 C36 -46.9(2) . . . . ?
N10 C41 C35 C13 73.8(2) . . . . ?
C46 C24 C30 N5 78.9(2) . . . . ?
C46 C24 C30 C31 -100.9(2) . . . . ?
C46 C52 C53 C54 176.80(18) . . . . ?
C19 N2 C23 C22 -1.1(3) . . . . ?
C19 C13 C35 O4 -36.84(18) . . . . ?
C19 C13 C35 C36 -153.00(14) . . . . ?
C19 C13 C35 C41 83.00(18) . . . . ?
C18 N3 C14 C15 1.2(3) . . . . ?
C18 N3 C14 C13 -178.66(17) . . . . ?
C11 Si4 N6 Si3 -152.81(10) . . . . ?
C11 Si4 N6 Al2 29.75(14) . . . . ?
C27 C28 C29 N4 -0.3(3) . . . . ?
C28 C27 C26 C25 0.3(3) . . . . ?
C36 N9 C40 C39 -1.6(3) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C22 C21 C20 C19 -0.7(3) . . . . ?
C25 N4 C29 C28 -0.6(3) . . . . ?
C25 C24 C30 N5 -40.4(2) . . . . ?
C25 C24 C30 C31 139.81(19) . . . . ?
C21 C22 C23 N2 -0.9(3) . . . . ?
C37 C36 C35 O4 176.08(18) . . . . ?
C37 C36 C35 C13 -68.9(2) . . . . ?
C37 C36 C35 C41 54.5(3) . . . . ?
C48 C49 C50 C51 0.8(3) . . . . ?
C38 C39 C40 N9 -1.3(3) . . . . ?
C29 N4 C25 C24 -177.22(16) . . . . ?
C29 N4 C25 C26 1.4(3) . . . . ?
C40 N9 C36 C37 3.6(3) . . . . ?
C40 N9 C36 C35 -176.30(16) . . . . ?
C40 C39 C38 C37 2.3(3) . . . . ?
C14 N3 C18 C17 0.3(3) . . . . ?
C14 C13 C35 O4 -161.05(15) . . . . ?
C14 C13 C35 C36 82.79(18) . . . . ?
C14 C13 C35 C41 -41.2(2) . . . . ?
C24 C46 C52 N7 113.06(16) . . . . ?
C24 C46 C52 C53 -65.4(2) . . . . ?
C24 C46 C47 N8 76.5(2) . . . . ?
C24 C46 C47 C48 -102.3(2) . . . . ?
C24 C25 C26 C27 177.18(18) . . . . ?
C24 C30 C31 C32 178.4(2) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C26 C25 C24 O2 -178.01(17) . . . . ?
C26 C25 C24 C46 -61.0(2) . . . . ?
C26 C25 C24 C30 60.8(2) . . . . ?
C52 N7 C56 C55 -1.2(3) . . . . ?
C52 C46 C24 O2 -29.35(18) . . . . ?
C52 C46 C24 C25 -146.67(14) . . . . ?
C52 C46 C24 C30 91.89(17) . . . . ?
C52 C46 C47 N8 -42.6(2) . . . . ?
C52 C46 C47 C48 138.56(18) . . . . ?
C1 Si1 N1 Al1 24.74(15) . . . . ?
C1 Si1 N1 Si2 -155.19(10) . . . . ?
C34 N5 C30 C24 -179.06(18) . . . . ?
C34 N5 C30 C31 0.8(3) . . . . ?
C34 C33 C32 C31 0.8(4) . . . . ?
C42 C41 C35 O4 12.4(2) . . . . ?
C42 C41 C35 C36 133.49(18) . . . . ?
C42 C41 C35 C13 -105.8(2) . . . . ?
C15 C14 C13 O1 19.4(2) . . . . ?
C15 C14 C13 C19 140.10(18) . . . . ?
C15 C14 C13 C35 -99.5(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C55 C54 C53 C52 0.4(3) . . . . ?
C12 Si4 N6 Si3 -35.69(13) . . . . ?
C12 Si4 N6 Al2 146.87(11) . . . . ?
C47 N8 C51 C50 1.3(3) . . . . ?
C47 C46 C24 O2 -151.89(15) . . . . ?
C47 C46 C24 C25 90.79(17) . . . . ?
C47 C46 C24 C30 -30.7(2) . . . . ?
C47 C46 C52 N7 -125.09(17) . . . . ?
C47 C46 C52 C53 56.4(2) . . . . ?
C47 C48 C49 C50 1.3(3) . . . . ?
C2 Si1 N1 Al1 141.57(12) . . . . ?
C2 Si1 N1 Si2 -38.37(14) . . . . ?
C9 Si3 N6 Si4 -38.65(14) . . . . ?
C9 Si3 N6 Al2 138.72(12) . . . . ?
C56 N7 C52 C46 -176.63(16) . . . . ?
C56 N7 C52 C53 1.9(3) . . . . ?
C56 C55 C54 C53 0.2(3) . . . . ?
C49 C48 C47 N8 -2.3(3) . . . . ?
C49 C48 C47 C46 176.48(18) . . . . ?
C17 C16 C15 C14 1.1(3) . . . . ?
C45 N10 C41 C42 1.9(3) . . . . ?
C45 N10 C41 C35 -177.69(17) . . . . ?
C45 C44 C43 C42 1.7(3) . . . . ?
C23 N2 C19 C20 2.2(3) . . . . ?
C23 N2 C19 C13 -176.24(17) . . . . ?
C23 C22 C21 C20 1.8(3) . . . . ?
C51 N8 C47 C46 -177.81(17) . . . . ?
C51 N8 C47 C48 1.0(3) . . . . ?
C20 C19 C13 O1 179.01(18) . . . . ?
C20 C19 C13 C14 57.9(3) . . . . ?
C20 C19 C13 C35 -65.8(2) . . . . ?
C8 Si3 N6 Si4 84.44(12) . . . . ?
C8 Si3 N6 Al2 -98.19(13) . . . . ?
C10 Si4 N6 Si3 85.81(12) . . . . ?
C10 Si4 N6 Al2 -91.63(12) . . . . ?
C54 C55 C56 N7 0.1(3) . . . . ?
C30 N5 C34 C33 0.7(3) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C7 Si3 N6 Si4 -153.67(10) . . . . ?
C7 Si3 N6 Al2 23.70(15) . . . . ?
C13 C19 C20 C21 176.94(18) . . . . ?
C13 C14 C15 C16 177.97(18) . . . . ?
C3 Si1 N1 Al1 -96.64(13) . . . . ?
C3 Si1 N1 Si2 83.42(13) . . . . ?
C43 C42 C41 N10 -1.0(3) . . . . ?
C43 C42 C41 C35 178.63(17) . . . . ?
C5 Si2 N1 Si1 -39.74(15) . . . . ?
C5 Si2 N1 Al1 140.32(13) . . . . ?
C41 N10 C45 C44 -1.1(3) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C35 C36 C37 C38 177.28(18) . . . . ?
C4 Si2 N1 Si1 84.26(13) . . . . ?
C4 Si2 N1 Al1 -95.67(14) . . . . ?
C6 Si2 N1 Si1 -154.95(11) . . . . ?
C6 Si2 N1 Al1 25.11(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   2.0
_STOE_evaluation_integration_EMS 0.025
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 97.6
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 140.3
_STOE_evaluation_LANA_max_2theta_desired 140.3
_STOE_evaluation_LANA_mean_redundancy 3.3
_STOE_evaluation_LANA_number_refls_after_OR 34977
_STOE_evaluation_LANA_number_refls_outliers 6498
_STOE_evaluation_LANA_number_refls_total 41475
_STOE_evaluation_LANA_number_refls_unique 10762
_STOE_evaluation_LANA_number_refls_written 34977
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          11.4   26.6   41.8   57.0   72.2   87.4  102.6  117.8  133.0
#----------------------------------------------------------------------------
<Resolution>    5.71   3.13   2.12   1.61   1.29   1.11   0.99   0.90   0.85
N(total)         100    738   1660   2219   4695  10560   9425   8352   3726
<Redundancy>     1.8    2.4    2.4    1.9    2.8    4.8    3.8    3.5    2.1
Complet. [%%]    88.3   98.9   99.4   99.0   98.8   99.9   99.5   98.5   89.3
<I/sigma>      282.9  134.6   64.5   39.0   26.5   17.8   14.5   13.2   13.0
R(int)         0.010  0.011  0.013  0.016  0.019  0.025  0.028  0.031  0.033
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1851
_STOE_measurement_max_exposure_per_frame '30.0 s'
_STOE_measurement_mean_exposure_per_frame '30.0 s'
_STOE_measurement_min_exposure_per_frame '30.0 s'
_STOE_measurement_total_exposure_time '16.7 h'
_STOE_measurement_total_frame_number 2001
_STOE_measurement_total_run_number 19
_STOE_measurement_tube_power     '30.0 W'
