#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:53:33 +0200 (Tue, 05 May 2026) $
#$Revision: 305769 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/66/1576641.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_1576641
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         'C26 H53 Al N2 O2 Si2'
_chemical_formula_sum            'C26 H53 Al N2 O2 Si2'
_chemical_formula_weight         508.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 101.267(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5390(6)
_cell_length_b                   10.1981(3)
_cell_length_c                   39.1578(16)
_cell_measurement_reflns_used    17696
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.07
_cell_measurement_theta_min      2.30
_cell_volume                     6085.7(4)
_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 0.985
_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_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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_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_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0643
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             10567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6sc00437g2.cif
_cod_data_source_block           sv1824
_cod_depositor_comments
'Adding full bibliography for 1576637--1576642.cif.'
_cod_database_code               1576641
_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 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)
;
_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'
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'
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 . . .
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'
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
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_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_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) . . . . ?
