#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:53:33 +0200 (Tue, 05 May 2026) $
#$Revision: 305769 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/66/1576640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576640
loop_
_publ_author_name
'Herle, Dominic'
'Wurm, Frerik'
'Lichtenberg, Crispin'
'Dankert, Fabian'
_publ_section_title
;
 Al(ii) transfer harnessing a well-defined cadmium precursor.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              7997
_journal_page_last               8006
_journal_paper_doi               10.1039/d6sc00437g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C22 H38 Al N Se Si2'
_chemical_formula_sum            'C22 H38 Al N Se Si2'
_chemical_formula_weight         478.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-16 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.633(9)
_cell_angle_beta                 101.799(9)
_cell_angle_gamma                97.348(9)
_cell_formula_units_Z            4
_cell_length_a                   9.5257(12)
_cell_length_b                   16.5954(17)
_cell_length_c                   16.708(2)
_cell_measurement_reflns_used    11704
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.53
_cell_volume                     2529.6(5)
_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)'
_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_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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.105
_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_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0668
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5958
_reflns_number_total             9541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6sc00437g2.cif
_cod_data_source_block           sv1752a
_cod_depositor_comments
'Adding full bibliography for 1576637--1576642.cif.'
_cod_database_code               1576640
_shelx_shelxl_version_number     2019/3
_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.
;
_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)
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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
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_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_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) . . . . ?
