# 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_mo_LudMo17_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2499949'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V145 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        2a
_chemical_name_common            ?
_chemical_formula_sum            'C50 H89 Al N3 Na Si3'
_chemical_formula_moiety         ?
_chemical_formula_weight         866.48
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7332(14)
_cell_length_b                   19.7139(19)
_cell_length_c                   22.965(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.091(4)
_cell_angle_gamma                90
_cell_volume                     5707.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.2105
_cell_measurement_theta_max      25.0455
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer Operator: S. Stigler
scanspeed      6s per frame
dx      6mm

2331 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'IMS microsource'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            162669
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10436
_reflns_number_gt                6715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;A solvent mask was calculated and 100 electrons were 
found in a volume of 442Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH3C5H5] (toluene) per Asymmetric Unit 
which account for 108 electrons 
per unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1823P)²+9.2131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10436
_refine_ls_number_parameters     681
_refine_ls_number_restraints     1398
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.3434
_refine_ls_wR_factor_gt          0.2419
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 221 50 ' '
2 0.039 0.072 0.380 10 0 ' '
3 0.500 1.000 1.000 221 50 ' '
4 0.461 0.572 0.119 11 0 ' '
5 0.539 0.428 0.880 10 0 ' '
6 0.961 0.928 0.620 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Na1 Na 0.25600(15) 0.75980(10) 0.30947(9) 0.0629(10) Uani 1 1 d . . . . .
Al1 Al 0.46149(10) 0.69910(7) 0.36683(6) 0.0514(10) Uani 1 1 d . U . . .
Si1 Si 0.35520(11) 0.74644(7) 0.44670(6) 0.0586(10) Uani 1 1 d D U . . .
Si3 Si 0.58783(11) 0.77007(7) 0.31922(6) 0.0573(10) Uani 1 1 d . U . . .
N1 N 0.3673(3) 0.66432(19) 0.30664(16) 0.0524(12) Uani 1 1 d . U . . .
N2 N 0.2462(3) 0.61544(19) 0.22864(16) 0.0524(12) Uani 1 1 d . U . . .
N3 N 0.3559(3) 0.54482(18) 0.28017(16) 0.0524(12) Uani 1 1 d . U . . .
C1 C 0.5120(4) 0.6528(3) 0.4431(2) 0.0603(14) Uani 1 1 d . U . . .
H1A H 0.474951 0.609168 0.446495 0.072 Uiso 1 1 calc R U . . .
H1B H 0.589530 0.644826 0.448121 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4820(4) 0.7053(3) 0.4878(2) 0.0645(15) Uani 1 1 d D U . . .
H2A H 0.538999 0.739371 0.497441 0.077 Uiso 1 1 calc R U . . .
H2B H 0.467720 0.683061 0.524521 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3297(3) 0.6139(2) 0.27648(18) 0.0480(12) Uani 1 1 d . U . . .
C4 C 0.2196(4) 0.5497(2) 0.2090(2) 0.0591(14) Uani 1 1 d . U . . .
H4 H 0.163198 0.537565 0.179162 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2871(4) 0.5074(3) 0.2394(2) 0.0603(14) Uani 1 1 d . U . . .
H5 H 0.288538 0.459551 0.234373 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1822(4) 0.6745(2) 0.2170(2) 0.0542(13) Uani 1 1 d . U . . .
C7 C 0.2127(4) 0.7222(3) 0.1769(2) 0.0626(14) Uani 1 1 d . U . . .
C8 C 0.1543(4) 0.7826(3) 0.1696(3) 0.0728(16) Uani 1 1 d . U . . .
H8 H 0.172486 0.815967 0.142830 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0711(4) 0.7945(3) 0.2006(3) 0.0760(16) Uani 1 1 d . U . . .
H9 H 0.033469 0.836173 0.195514 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0417(4) 0.7463(3) 0.2391(3) 0.0705(15) Uani 1 1 d . U . . .
H10 H -0.015926 0.755239 0.260078 0.085 Uiso 1 1 calc R U . . .
C11 C 0.0961(4) 0.6846(2) 0.2473(2) 0.0579(13) Uani 1 1 d . U . . .
C12 C 0.3012(5) 0.7067(3) 0.1417(2) 0.0723(16) Uani 1 1 d . U . . .
H12 H 0.359202 0.684401 0.168844 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2655(6) 0.6566(4) 0.0922(3) 0.097(2) Uani 1 1 d . U . . .
H13A H 0.204781 0.675494 0.066241 0.145 Uiso 1 1 calc R U . . .
H13B H 0.244714 0.613782 0.108969 0.145 Uiso 1 1 calc R U . . .
H13C H 0.323936 0.648388 0.069518 0.145 Uiso 1 1 calc R U . . .
C14 C 0.3490(6) 0.7689(4) 0.1159(3) 0.089(2) Uani 1 1 d . U . . .
H14A H 0.410046 0.755154 0.097079 0.134 Uiso 1 1 calc R U . . .
H14B H 0.371981 0.801416 0.147422 0.134 Uiso 1 1 calc R U . . .
H14C H 0.295555 0.790176 0.086659 0.134 Uiso 1 1 calc R U . . .
C15 C 0.0608(4) 0.6305(3) 0.2877(2) 0.0624(14) Uani 1 1 d . U . . .
H15 H 0.111627 0.591707 0.288700 0.075 Uiso 1 1 calc R U . . .
C16 C -0.0495(4) 0.6039(3) 0.2629(3) 0.0730(16) Uani 1 1 d . U . . .
H16A H -0.101362 0.640761 0.262171 0.109 Uiso 1 1 calc R U . . .
H16B H -0.069200 0.567001 0.287814 0.109 Uiso 1 1 calc R U . . .
H16C H -0.048535 0.587022 0.222853 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0637(5) 0.6564(3) 0.3510(2) 0.0761(17) Uani 1 1 d . U . . .
H17A H 0.135007 0.673203 0.365556 0.114 Uiso 1 1 calc R U . . .
H17B H 0.045660 0.619297 0.376169 0.114 Uiso 1 1 calc R U . . .
H17C H 0.012280 0.693317 0.351588 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4281(4) 0.5127(2) 0.3256(2) 0.0570(13) Uani 1 1 d . U . . .
C19 C 0.3918(4) 0.4940(2) 0.3780(2) 0.0653(14) Uani 1 1 d . U . . .
C20 C 0.4606(5) 0.4562(3) 0.4178(3) 0.0797(17) Uani 1 1 d . U . . .
H20 H 0.438289 0.441175 0.453368 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5605(5) 0.4404(3) 0.4061(3) 0.0895(18) Uani 1 1 d . U . . .
H21 H 0.605825 0.414133 0.433783 0.107 Uiso 1 1 calc R U . . .
C22 C 0.5969(5) 0.4616(3) 0.3556(3) 0.0848(18) Uani 1 1 d . U . . .
H22 H 0.667110 0.450532 0.349367 0.102 Uiso 1 1 calc R U . . .
C23 C 0.5318(4) 0.4991(2) 0.3134(3) 0.0687(15) Uani 1 1 d . U . . .
C24 C 0.2820(5) 0.5117(3) 0.3901(2) 0.0744(16) Uani 1 1 d . U . . .
H24 H 0.258704 0.552521 0.365784 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2022(6) 0.4561(5) 0.3718(3) 0.110(3) Uani 1 1 d . U . . .
H25A H 0.198655 0.447625 0.329542 0.164 Uiso 1 1 calc R U . . .
H25B H 0.132179 0.470073 0.380508 0.164 Uiso 1 1 calc R U . . .
H25C H 0.224056 0.414480 0.393590 0.164 Uiso 1 1 calc R U . . .
C26 C 0.2733(6) 0.5297(4) 0.4536(3) 0.092(2) Uani 1 1 d . U . . .
H26A H 0.323117 0.566291 0.466662 0.138 Uiso 1 1 calc R U . . .
H26B H 0.290282 0.489699 0.478532 0.138 Uiso 1 1 calc R U . . .
H26C H 0.200799 0.544580 0.456592 0.138 Uiso 1 1 calc R U . . .
C27 C 0.5693(4) 0.5222(3) 0.2569(3) 0.0768(16) Uani 1 1 d . U . . .
H27 H 0.530742 0.565030 0.244003 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5420(6) 0.4693(4) 0.2082(4) 0.105(2) Uani 1 1 d . U . . .
H28A H 0.464787 0.464818 0.199184 0.158 Uiso 1 1 calc R U . . .
H28B H 0.572989 0.425513 0.221404 0.158 Uiso 1 1 calc R U . . .
H28C H 0.570817 0.483864 0.172802 0.158 Uiso 1 1 calc R U . . .
C29 C 0.6875(5) 0.5372(3) 0.2643(4) 0.095(2) Uani 1 1 d . U . . .
H29A H 0.705888 0.557073 0.227961 0.143 Uiso 1 1 calc R U . . .
H29B H 0.727331 0.495041 0.273016 0.143 Uiso 1 1 calc R U . . .
H29C H 0.705548 0.569288 0.296827 0.143 Uiso 1 1 calc R U . . .
C42 C 0.6054(5) 0.7246(3) 0.2487(3) 0.0715(16) Uani 1 1 d . U . . .
H42A H 0.540235 0.728707 0.220624 0.107 Uiso 1 1 calc R U . . .
H42B H 0.620412 0.676542 0.257109 0.107 Uiso 1 1 calc R U . . .
H42C H 0.664584 0.744940 0.231909 0.107 Uiso 1 1 calc R U . . .
C43 C 0.5362(4) 0.8588(3) 0.2922(2) 0.0669(15) Uani 1 1 d . U . . .
C44 C 0.5582(5) 0.9140(3) 0.3390(3) 0.0828(18) Uani 1 1 d . U . . .
H44A H 0.634260 0.924233 0.345524 0.124 Uiso 1 1 calc R U . . .
H44B H 0.535963 0.898118 0.375826 0.124 Uiso 1 1 calc R U . . .
H44C H 0.518459 0.955033 0.325709 0.124 Uiso 1 1 calc R U . . .
C45 C 0.4152(4) 0.8541(3) 0.2765(3) 0.0699(15) Uani 1 1 d . U . . .
H45A H 0.388195 0.896010 0.256812 0.105 Uiso 1 1 calc R U . . .
H45B H 0.383135 0.847948 0.312508 0.105 Uiso 1 1 calc R U . . .
H45C H 0.396981 0.815477 0.250174 0.105 Uiso 1 1 calc R U . . .
C46 C 0.5798(5) 0.8820(3) 0.2361(3) 0.0843(19) Uani 1 1 d . U . . .
H46A H 0.558534 0.849518 0.204331 0.126 Uiso 1 1 calc R U . . .
H46B H 0.657360 0.884406 0.243919 0.126 Uiso 1 1 calc R U . . .
H46C H 0.551140 0.926899 0.224422 0.126 Uiso 1 1 calc R U . . .
C47 C 0.7272(4) 0.7747(3) 0.3642(3) 0.0693(15) Uani 1 1 d . U . . .
C48 C 0.7239(5) 0.8022(4) 0.4267(3) 0.0841(19) Uani 1 1 d . U . . .
H48A H 0.696027 0.848588 0.424326 0.126 Uiso 1 1 calc R U . . .
H48B H 0.795739 0.802199 0.448670 0.126 Uiso 1 1 calc R U . . .
H48C H 0.677906 0.773287 0.446968 0.126 Uiso 1 1 calc R U . . .
C49 C 0.8054(5) 0.8172(4) 0.3347(3) 0.0872(19) Uani 1 1 d . U . . .
H49A H 0.803930 0.802333 0.293900 0.131 Uiso 1 1 calc R U . . .
H49B H 0.877113 0.811415 0.356015 0.131 Uiso 1 1 calc R U . . .
H49C H 0.785199 0.865159 0.335354 0.131 Uiso 1 1 calc R U . . .
C50 C 0.7694(5) 0.7010(3) 0.3706(3) 0.0816(18) Uani 1 1 d . U . . .
H50A H 0.781140 0.683842 0.332006 0.122 Uiso 1 1 calc R U . . .
H50B H 0.717255 0.672258 0.386412 0.122 Uiso 1 1 calc R U . . .
H50C H 0.836378 0.700240 0.397460 0.122 Uiso 1 1 calc R U . . .
Si2 Si 0.2767(5) 0.8301(3) 0.5019(3) 0.0629(17) Uani 0.682(6) 1 d D U P A 1
C30 C 0.3922(7) 0.8821(4) 0.5434(3) 0.089(2) Uani 0.682(6) 1 d D U P A 1
C31 C 0.4505(11) 0.8421(7) 0.5958(4) 0.120(5) Uani 0.682(6) 1 d D U P A 1
H31A H 0.475687 0.798921 0.581811 0.180 Uiso 0.682(6) 1 calc R U P A 1
H31B H 0.401863 0.833403 0.624399 0.180 Uiso 0.682(6) 1 calc R U P A 1
H31C H 0.511160 0.868655 0.614470 0.180 Uiso 0.682(6) 1 calc R U P A 1
C32 C 0.3580(11) 0.9495(6) 0.5680(5) 0.111(4) Uani 0.682(6) 1 d D U P A 1
H32A H 0.309255 0.940727 0.596540 0.166 Uiso 0.682(6) 1 calc R U P A 1
H32B H 0.322323 0.977316 0.535769 0.166 Uiso 0.682(6) 1 calc R U P A 1
H32C H 0.420672 0.973613 0.587391 0.166 Uiso 0.682(6) 1 calc R U P A 1
C33 C 0.4761(8) 0.8977(8) 0.5037(6) 0.087(3) Uani 0.682(6) 1 d D U P A 1
H33A H 0.496287 0.855656 0.485345 0.131 Uiso 0.682(6) 1 calc R U P A 1
H33B H 0.538737 0.917568 0.527239 0.131 Uiso 0.682(6) 1 calc R U P A 1
H33C H 0.447057 0.929829 0.473047 0.131 Uiso 0.682(6) 1 calc R U P A 1
C34 C 0.1867(5) 0.8861(3) 0.4467(3) 0.0636(19) Uani 0.682(6) 1 d D U P A 1
C35 C 0.1097(9) 0.9325(5) 0.4749(6) 0.077(3) Uani 0.682(6) 1 d D U P A 1
H35A H 0.070051 0.961017 0.444467 0.115 Uiso 0.682(6) 1 calc R U P A 1
H35B H 0.150235 0.961346 0.504749 0.115 Uiso 0.682(6) 1 calc R U P A 1
H35C H 0.060041 0.904446 0.493361 0.115 Uiso 0.682(6) 1 calc R U P A 1
C36 C 0.2540(7) 0.9337(4) 0.4137(4) 0.076(2) Uani 0.682(6) 1 d D U P A 1
H36A H 0.307572 0.907234 0.396999 0.114 Uiso 0.682(6) 1 calc R U P A 1
H36B H 0.289149 0.967460 0.441180 0.114 Uiso 0.682(6) 1 calc R U P A 1
H36C H 0.207981 0.956873 0.382042 0.114 Uiso 0.682(6) 1 calc R U P A 1
C37 C 0.1191(13) 0.8431(7) 0.4000(5) 0.079(3) Uani 0.682(6) 1 d D U P A 1
H37A H 0.076969 0.872973 0.371659 0.119 Uiso 0.682(6) 1 calc R U P A 1
H37B H 0.071582 0.814014 0.419048 0.119 Uiso 0.682(6) 1 calc R U P A 1
H37C H 0.165500 0.814804 0.379498 0.119 Uiso 0.682(6) 1 calc R U P A 1
C38 C 0.1962(8) 0.7833(4) 0.5544(4) 0.099(3) Uani 0.682(6) 1 d D U P A 1
C39 C 0.1657(13) 0.8298(7) 0.6034(6) 0.128(5) Uani 0.682(6) 1 d D U P A 1
H39A H 0.127378 0.803381 0.629781 0.191 Uiso 0.682(6) 1 calc R U P A 1
H39B H 0.120246 0.866608 0.585695 0.191 Uiso 0.682(6) 1 calc R U P A 1
H39C H 0.230095 0.848967 0.625741 0.191 Uiso 0.682(6) 1 calc R U P A 1
C40 C 0.0930(9) 0.7554(6) 0.5194(6) 0.117(3) Uani 0.682(6) 1 d D U P A 1
H40A H 0.054597 0.728755 0.545644 0.175 Uiso 0.682(6) 1 calc R U P A 1
H40B H 0.110314 0.726489 0.487407 0.175 Uiso 0.682(6) 1 calc R U P A 1
H40C H 0.048529 0.793287 0.503024 0.175 Uiso 0.682(6) 1 calc R U P A 1
C41 C 0.2598(14) 0.7230(6) 0.5840(9) 0.119(5) Uani 0.682(6) 1 d D U P A 1
H41A H 0.328508 0.739098 0.603739 0.178 Uiso 0.682(6) 1 calc R U P A 1
H41B H 0.271149 0.689345 0.554090 0.178 Uiso 0.682(6) 1 calc R U P A 1
H41C H 0.220152 0.702164 0.612970 0.178 Uiso 0.682(6) 1 calc R U P A 1
Si2D Si 0.2791(10) 0.8351(6) 0.4980(6) 0.059(3) Uani 0.318(6) 1 d D U P A 2
C30D C 0.3533(10) 0.9205(6) 0.4884(5) 0.066(3) Uani 0.318(6) 1 d D U P A 2
C31D C 0.3245(17) 0.9481(10) 0.4257(6) 0.079(5) Uani 0.318(6) 1 d D U P A 2
H31D H 0.333132 0.912192 0.397262 0.119 Uiso 0.318(6) 1 calc R U P A 2
H31E H 0.371263 0.986228 0.419698 0.119 Uiso 0.318(6) 1 calc R U P A 2
H31F H 0.250612 0.963666 0.420005 0.119 Uiso 0.318(6) 1 calc R U P A 2
C32D C 0.3315(18) 0.9781(9) 0.5301(7) 0.075(5) Uani 0.318(6) 1 d D U P A 2
H32D H 0.367030 1.019565 0.519687 0.112 Uiso 0.318(6) 1 calc R U P A 2
H32E H 0.358540 0.965376 0.570701 0.112 Uiso 0.318(6) 1 calc R U P A 2
H32F H 0.254873 0.986191 0.526578 0.112 Uiso 0.318(6) 1 calc R U P A 2
C33D C 0.4745(15) 0.911(2) 0.4971(12) 0.091(7) Uani 0.318(6) 1 d D U P A 2
H33D H 0.492787 0.874541 0.470907 0.136 Uiso 0.318(6) 1 calc R U P A 2
H33E H 0.498862 0.897971 0.538018 0.136 Uiso 0.318(6) 1 calc R U P A 2
H33F H 0.508808 0.952972 0.487833 0.136 Uiso 0.318(6) 1 calc R U P A 2
C34D C 0.1309(10) 0.8438(7) 0.4621(6) 0.070(3) Uani 0.318(6) 1 d D U P A 2
C35D C 0.077(2) 0.9109(8) 0.4723(13) 0.075(6) Uani 0.318(6) 1 d D U P A 2
H35D H 0.002818 0.909600 0.453055 0.113 Uiso 0.318(6) 1 calc R U P A 2
H35E H 0.114003 0.948174 0.455861 0.113 Uiso 0.318(6) 1 calc R U P A 2
H35F H 0.077815 0.918136 0.514653 0.113 Uiso 0.318(6) 1 calc R U P A 2
C36D C 0.0595(18) 0.7869(8) 0.4823(10) 0.091(6) Uani 0.318(6) 1 d D U P A 2
H36D H -0.013950 0.793817 0.463845 0.137 Uiso 0.318(6) 1 calc R U P A 2
H36E H 0.062796 0.788383 0.525146 0.137 Uiso 0.318(6) 1 calc R U P A 2
H36F H 0.084571 0.742639 0.470532 0.137 Uiso 0.318(6) 1 calc R U P A 2
C37D C 0.130(3) 0.8339(15) 0.3958(8) 0.075(5) Uani 0.318(6) 1 d D U P A 2
H37D H 0.152785 0.787644 0.388230 0.113 Uiso 0.318(6) 1 calc R U P A 2
H37E H 0.178673 0.866453 0.381461 0.113 Uiso 0.318(6) 1 calc R U P A 2
H37F H 0.058104 0.841332 0.375304 0.113 Uiso 0.318(6) 1 calc R U P A 2
C38D C 0.2872(12) 0.8142(7) 0.5815(5) 0.079(3) Uani 0.318(6) 1 d D U P A 2
C39D C 0.2162(18) 0.8585(13) 0.6163(12) 0.099(7) Uani 0.318(6) 1 d D U P A 2
H39D H 0.245375 0.904544 0.620734 0.148 Uiso 0.318(6) 1 calc R U P A 2
H39E H 0.214436 0.838605 0.655247 0.148 Uiso 0.318(6) 1 calc R U P A 2
H39F H 0.144030 0.860365 0.594858 0.148 Uiso 0.318(6) 1 calc R U P A 2
C40D C 0.4027(14) 0.8240(13) 0.6126(12) 0.101(6) Uani 0.318(6) 1 d D U P A 2
H40D H 0.451200 0.796793 0.592598 0.151 Uiso 0.318(6) 1 calc R U P A 2
H40E H 0.407501 0.809386 0.653715 0.151 Uiso 0.318(6) 1 calc R U P A 2
H40F H 0.422310 0.871991 0.611261 0.151 Uiso 0.318(6) 1 calc R U P A 2
C41D C 0.258(3) 0.7393(9) 0.5913(19) 0.105(7) Uani 0.318(6) 1 d D U P A 2
H41D H 0.260601 0.730696 0.633500 0.158 Uiso 0.318(6) 1 calc R U P A 2
H41E H 0.307696 0.709422 0.575092 0.158 Uiso 0.318(6) 1 calc R U P A 2
H41F H 0.185566 0.730485 0.571434 0.158 Uiso 0.318(6) 1 calc R U P A 2
H1 H 0.276(4) 0.688(3) 0.448(2) 0.062(13) Uiso 1 1 d . . . . .


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
Na1 N1 2.363(4) . ?
Na1 C11 2.750(5) . ?
Na1 C6 2.768(5) . ?
Na1 C45 2.928(6) . ?
Na1 C10 2.981(5) . ?
Na1 Al1 3.007(2) . ?
Na1 C37D 3.09(3) . ?
Na1 C7 3.107(5) . ?
Na1 Si1 3.237(2) . ?
Al1 N1 1.831(4) . ?
Al1 C1 2.000(5) . ?
Al1 Si3 2.4972(19) . ?
Al1 Si1 2.601(2) . ?
Si1 C2 1.930(5) . ?
Si1 Si2 2.383(5) . ?
Si1 Si2D 2.387(10) . ?
Si1 H1 1.54(5) . ?
Si3 C42 1.891(5) . ?
Si3 C47 1.926(6) . ?
Si3 C43 1.939(5) . ?
N1 C3 1.267(6) . ?
N2 C4 1.399(6) . ?
N2 C3 1.418(5) . ?
N2 C6 1.424(6) . ?
N3 C5 1.400(6) . ?
N3 C3 1.401(6) . ?
N3 C18 1.437(6) . ?
C1 C2 1.543(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.324(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.394(7) . ?
C6 C7 1.409(7) . ?
C7 C8 1.402(8) . ?
C7 C12 1.507(8) . ?
C8 C9 1.378(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.522(7) . ?
C12 C14 1.524(8) . ?
C12 C13 1.526(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(7) . ?
C15 C17 1.536(7) . ?
C15 H15 1.0000 . ?
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 C19 1.398(8) . ?
C18 C23 1.413(7) . ?
C19 C20 1.390(7) . ?
C19 C24 1.505(8) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(9) . ?
C24 C25 1.514(10) . ?
C24 C26 1.519(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.520(8) . ?
C27 C28 1.533(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.529(8) . ?
C43 C45 1.535(8) . ?
C43 C46 1.541(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.531(8) . ?
C47 C48 1.540(8) . ?
C47 C50 1.548(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Si2 C38 1.926(9) . ?
Si2 C30 1.931(9) . ?
Si2 C34 1.931(8) . ?
C30 C33 1.530(12) . ?
C30 C32 1.531(10) . ?
C30 C31 1.538(10) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.532(12) . ?
C34 C36 1.539(9) . ?
C34 C35 1.549(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.541(12) . ?
C38 C40 1.542(12) . ?
C38 C39 1.542(11) . ?
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 . ?
Si2D C38D 1.950(13) . ?
Si2D C34D 1.958(12) . ?
Si2D C30D 1.958(13) . ?
C30D C31D 1.535(13) . ?
C30D C32D 1.537(13) . ?
C30D C33D 1.540(14) . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
C32D H32D 0.9800 . ?
C32D H32E 0.9800 . ?
C32D H32F 0.9800 . ?
C33D H33D 0.9800 . ?
C33D H33E 0.9800 . ?
C33D H33F 0.9800 . ?
C34D C35D 1.527(14) . ?
C34D C37D 1.534(14) . ?
C34D C36D 1.556(13) . ?
C35D H35D 0.9800 . ?
C35D H35E 0.9800 . ?
C35D H35F 0.9800 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9800 . ?
C36D H36F 0.9800 . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D C41D 1.548(15) . ?
C38D C40D 1.555(15) . ?
C38D C39D 1.557(14) . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40D H40D 0.9800 . ?
C40D H40E 0.9800 . ?
C40D H40F 0.9800 . ?
C41D H41D 0.9800 . ?
C41D H41E 0.9800 . ?
C41D H41F 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 Na1 C11 87.67(15) . . ?
N1 Na1 C6 68.59(14) . . ?
C11 Na1 C6 29.26(14) . . ?
N1 Na1 C45 93.38(16) . . ?
C11 Na1 C45 134.21(17) . . ?
C6 Na1 C45 111.12(17) . . ?
N1 Na1 C10 114.88(16) . . ?
C11 Na1 C10 27.90(15) . . ?
C6 Na1 C10 48.98(15) . . ?
C45 Na1 C10 122.04(17) . . ?
N1 Na1 Al1 37.50(10) . . ?
C11 Na1 Al1 123.21(12) . . ?
C6 Na1 Al1 105.95(11) . . ?
C45 Na1 Al1 76.98(12) . . ?
C10 Na1 Al1 151.11(13) . . ?
N1 Na1 C37D 139.7(6) . . ?
C11 Na1 C37D 100.1(6) . . ?
C6 Na1 C37D 129.0(6) . . ?
C45 Na1 C37D 107.9(5) . . ?
C10 Na1 C37D 82.6(7) . . ?
Al1 Na1 C37D 113.9(7) . . ?
N1 Na1 C7 78.88(14) . . ?
C11 Na1 C7 49.20(15) . . ?
C6 Na1 C7 26.97(14) . . ?
C45 Na1 C7 86.09(16) . . ?
C10 Na1 C7 54.88(16) . . ?
Al1 Na1 C7 110.95(12) . . ?
C37D Na1 C7 134.9(7) . . ?
N1 Na1 Si1 78.96(11) . . ?
C11 Na1 Si1 128.33(13) . . ?
C6 Na1 Si1 137.85(12) . . ?
C45 Na1 Si1 96.54(13) . . ?
C10 Na1 Si1 136.28(14) . . ?
Al1 Na1 Si1 49.07(5) . . ?
C37D Na1 Si1 65.2(7) . . ?
C7 Na1 Si1 157.80(12) . . ?
N1 Al1 C1 125.9(2) . . ?
N1 Al1 Si3 105.85(13) . . ?
C1 Al1 Si3 119.44(16) . . ?
N1 Al1 Si1 108.44(14) . . ?
C1 Al1 Si1 71.39(16) . . ?
Si3 Al1 Si1 122.61(7) . . ?
N1 Al1 Na1 51.78(13) . . ?
C1 Al1 Na1 135.90(17) . . ?
Si3 Al1 Na1 99.19(7) . . ?
Si1 Al1 Na1 70.07(6) . . ?
C2 Si1 Si2 114.5(2) . . ?
C2 Si1 Si2D 115.8(4) . . ?
C2 Si1 Al1 73.25(16) . . ?
Si2 Si1 Al1 157.20(19) . . ?
Si2D Si1 Al1 153.9(3) . . ?
C2 Si1 Na1 134.05(17) . . ?
Si2 Si1 Na1 109.02(16) . . ?
Si2D Si1 Na1 106.9(3) . . ?
Al1 Si1 Na1 60.86(5) . . ?
C2 Si1 H1 100.3(19) . . ?
Si2 Si1 H1 100.8(18) . . ?
Si2D Si1 H1 103.3(19) . . ?
Al1 Si1 H1 98.6(18) . . ?
Na1 Si1 H1 85.0(18) . . ?
C42 Si3 C47 105.7(3) . . ?
C42 Si3 C43 103.2(3) . . ?
C47 Si3 C43 112.0(2) . . ?
C42 Si3 Al1 105.67(19) . . ?
C47 Si3 Al1 113.14(19) . . ?
C43 Si3 Al1 115.81(17) . . ?
C3 N1 Al1 149.7(3) . . ?
C3 N1 Na1 117.3(3) . . ?
Al1 N1 Na1 90.72(16) . . ?
C4 N2 C3 110.6(4) . . ?
C4 N2 C6 126.2(4) . . ?
C3 N2 C6 120.7(4) . . ?
C5 N3 C3 110.5(4) . . ?
C5 N3 C18 122.0(4) . . ?
C3 N3 C18 126.5(4) . . ?
C2 C1 Al1 101.4(3) . . ?
C2 C1 H1A 111.5 . . ?
Al1 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
Al1 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
C1 C2 Si1 103.0(3) . . ?
C1 C2 H2A 111.2 . . ?
Si1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
Si1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 N3 131.4(4) . . ?
N1 C3 N2 126.2(4) . . ?
N3 C3 N2 102.4(3) . . ?
C5 C4 N2 107.7(4) . . ?
C5 C4 H4 126.2 . . ?
N2 C4 H4 126.2 . . ?
C4 C5 N3 108.6(4) . . ?
C4 C5 H5 125.7 . . ?
N3 C5 H5 125.7 . . ?
C11 C6 C7 122.7(4) . . ?
C11 C6 N2 119.5(4) . . ?
C7 C6 N2 117.7(4) . . ?
C11 C6 Na1 74.7(3) . . ?
C7 C6 Na1 90.1(3) . . ?
N2 C6 Na1 103.2(3) . . ?
C8 C7 C6 117.0(5) . . ?
C8 C7 C12 122.1(5) . . ?
C6 C7 C12 120.8(5) . . ?
C8 C7 Na1 86.1(3) . . ?
C6 C7 Na1 63.0(3) . . ?
C12 C7 Na1 122.1(3) . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 Na1 88.6(3) . . ?
C11 C10 Na1 66.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
Na1 C10 H10 114.9 . . ?
C6 C11 C10 117.7(5) . . ?
C6 C11 C15 121.7(4) . . ?
C10 C11 C15 120.6(5) . . ?
C6 C11 Na1 76.1(3) . . ?
C10 C11 Na1 85.3(3) . . ?
C15 C11 Na1 108.8(3) . . ?
C7 C12 C14 114.5(5) . . ?
C7 C12 C13 111.3(5) . . ?
C14 C12 C13 109.0(5) . . ?
C7 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 110.3(4) . . ?
C11 C15 C17 111.9(4) . . ?
C16 C15 C17 111.4(4) . . ?
C11 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.6(5) . . ?
C19 C18 N3 119.1(4) . . ?
C23 C18 N3 117.3(5) . . ?
C20 C19 C18 116.9(5) . . ?
C20 C19 C24 121.3(5) . . ?
C18 C19 C24 121.8(4) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.9(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 116.2(6) . . ?
C22 C23 C27 121.8(5) . . ?
C18 C23 C27 122.0(5) . . ?
C19 C24 C25 112.7(5) . . ?
C19 C24 C26 115.2(5) . . ?
C25 C24 C26 107.3(5) . . ?
C19 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.9(6) . . ?
C23 C27 C28 110.7(5) . . ?
C29 C27 C28 109.5(5) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 106.6(5) . . ?
C44 C43 C46 108.9(5) . . ?
C45 C43 C46 106.8(5) . . ?
C44 C43 Si3 113.4(4) . . ?
C45 C43 Si3 107.8(3) . . ?
C46 C43 Si3 113.0(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 Na1 133.3(3) . . ?
C43 C45 H45A 109.5 . . ?
Na1 C45 H45A 116.3 . . ?
C43 C45 H45B 109.5 . . ?
Na1 C45 H45B 46.9 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
Na1 C45 H45C 63.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 108.9(5) . . ?
C49 C47 C50 108.5(5) . . ?
C48 C47 C50 107.3(5) . . ?
C49 C47 Si3 113.3(4) . . ?
C48 C47 Si3 111.9(4) . . ?
C50 C47 Si3 106.7(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 Si2 C30 112.4(5) . . ?
C38 Si2 C34 111.5(4) . . ?
C30 Si2 C34 111.2(4) . . ?
C38 Si2 Si1 107.5(4) . . ?
C30 Si2 Si1 106.4(3) . . ?
C34 Si2 Si1 107.5(3) . . ?
C33 C30 C32 107.7(8) . . ?
C33 C30 C31 105.6(8) . . ?
C32 C30 C31 106.7(7) . . ?
C33 C30 Si2 111.1(7) . . ?
C32 C30 Si2 114.0(7) . . ?
C31 C30 Si2 111.4(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C34 C36 106.9(7) . . ?
C37 C34 C35 107.0(7) . . ?
C36 C34 C35 105.9(6) . . ?
C37 C34 Si2 111.5(8) . . ?
C36 C34 Si2 110.6(6) . . ?
C35 C34 Si2 114.5(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C40 108.1(9) . . ?
C41 C38 C39 108.0(8) . . ?
C40 C38 C39 107.9(8) . . ?
C41 C38 Si2 110.7(9) . . ?
C40 C38 Si2 109.5(7) . . ?
C39 C38 Si2 112.5(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38D Si2D C34D 110.3(7) . . ?
C38D Si2D C30D 109.4(7) . . ?
C34D Si2D C30D 109.2(7) . . ?
C38D Si2D Si1 111.2(7) . . ?
C34D Si2D Si1 106.9(7) . . ?
C30D Si2D Si1 109.8(7) . . ?
C31D C30D C32D 106.4(10) . . ?
C31D C30D C33D 105.6(11) . . ?
C32D C30D C33D 106.2(12) . . ?
C31D C30D Si2D 110.8(11) . . ?
C32D C30D Si2D 115.7(11) . . ?
C33D C30D Si2D 111.5(17) . . ?
C30D C31D H31D 109.5 . . ?
C30D C31D H31E 109.5 . . ?
H31D C31D H31E 109.5 . . ?
C30D C31D H31F 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C30D C32D H32D 109.5 . . ?
C30D C32D H32E 109.5 . . ?
H32D C32D H32E 109.5 . . ?
C30D C32D H32F 109.5 . . ?
H32D C32D H32F 109.5 . . ?
H32E C32D H32F 109.5 . . ?
C30D C33D H33D 109.5 . . ?
C30D C33D H33E 109.5 . . ?
H33D C33D H33E 109.5 . . ?
C30D C33D H33F 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 109.5 . . ?
C35D C34D C37D 108.9(12) . . ?
C35D C34D C36D 106.4(11) . . ?
C37D C34D C36D 106.3(11) . . ?
C35D C34D Si2D 116.3(13) . . ?
C37D C34D Si2D 106.2(17) . . ?
C36D C34D Si2D 112.4(12) . . ?
C34D C35D H35D 109.5 . . ?
C34D C35D H35E 109.5 . . ?
H35D C35D H35E 109.5 . . ?
C34D C35D H35F 109.5 . . ?
H35D C35D H35F 109.5 . . ?
H35E C35D H35F 109.5 . . ?
C34D C36D H36D 109.5 . . ?
C34D C36D H36E 109.5 . . ?
H36D C36D H36E 109.5 . . ?
C34D C36D H36F 109.5 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C34D C37D Na1 140(2) . . ?
C34D C37D H37D 109.5 . . ?
Na1 C37D H37D 41.6 . . ?
C34D C37D H37E 109.5 . . ?
Na1 C37D H37E 71.6 . . ?
H37D C37D H37E 109.5 . . ?
C34D C37D H37F 109.5 . . ?
Na1 C37D H37F 107.3 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C41D C38D C40D 106.6(12) . . ?
C41D C38D C39D 106.8(12) . . ?
C40D C38D C39D 105.9(11) . . ?
C41D C38D Si2D 111.4(19) . . ?
C40D C38D Si2D 110.0(13) . . ?
C39D C38D Si2D 115.7(13) . . ?
C38D C39D H39D 109.5 . . ?
C38D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C38D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C38D C40D H40D 109.5 . . ?
C38D C40D H40E 109.5 . . ?
H40D C40D H40E 109.5 . . ?
C38D C40D H40F 109.5 . . ?
H40D C40D H40F 109.5 . . ?
H40E C40D H40F 109.5 . . ?
C38D C41D H41D 109.5 . . ?
C38D C41D H41E 109.5 . . ?
H41D C41D H41E 109.5 . . ?
C38D C41D H41F 109.5 . . ?
H41D C41D H41F 109.5 . . ?
H41E C41D H41F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Al1 N1 C3 -34.7(8) . . . . ?
Si3 Al1 N1 C3 112.1(7) . . . . ?
Si1 Al1 N1 C3 -114.7(7) . . . . ?
Na1 Al1 N1 C3 -158.7(7) . . . . ?
C1 Al1 N1 Na1 123.9(2) . . . . ?
Si3 Al1 N1 Na1 -89.29(12) . . . . ?
Si1 Al1 N1 Na1 43.95(14) . . . . ?
Al1 C1 C2 Si1 32.2(4) . . . . ?
Al1 N1 C3 N3 0.1(10) . . . . ?
Na1 N1 C3 N3 -155.7(4) . . . . ?
Al1 N1 C3 N2 179.9(4) . . . . ?
Na1 N1 C3 N2 24.1(6) . . . . ?
C5 N3 C3 N1 176.1(5) . . . . ?
C18 N3 C3 N1 7.5(8) . . . . ?
C5 N3 C3 N2 -3.7(5) . . . . ?
C18 N3 C3 N2 -172.4(4) . . . . ?
C4 N2 C3 N1 -175.0(4) . . . . ?
C6 N2 C3 N1 -12.1(7) . . . . ?
C4 N2 C3 N3 4.8(5) . . . . ?
C6 N2 C3 N3 167.7(4) . . . . ?
C3 N2 C4 C5 -4.3(6) . . . . ?
C6 N2 C4 C5 -166.0(4) . . . . ?
N2 C4 C5 N3 1.8(6) . . . . ?
C3 N3 C5 C4 1.3(6) . . . . ?
C18 N3 C5 C4 170.6(4) . . . . ?
C4 N2 C6 C11 76.1(6) . . . . ?
C3 N2 C6 C11 -84.0(5) . . . . ?
C4 N2 C6 C7 -107.0(5) . . . . ?
C3 N2 C6 C7 92.9(5) . . . . ?
C4 N2 C6 Na1 155.8(4) . . . . ?
C3 N2 C6 Na1 -4.3(5) . . . . ?
C11 C6 C7 C8 2.0(7) . . . . ?
N2 C6 C7 C8 -174.8(4) . . . . ?
Na1 C6 C7 C8 -69.7(4) . . . . ?
C11 C6 C7 C12 -175.3(5) . . . . ?
N2 C6 C7 C12 7.9(7) . . . . ?
Na1 C6 C7 C12 113.0(4) . . . . ?
C11 C6 C7 Na1 71.7(4) . . . . ?
N2 C6 C7 Na1 -105.0(4) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C12 C7 C8 C9 177.4(5) . . . . ?
Na1 C7 C8 C9 -56.7(5) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C8 C9 C10 Na1 61.9(6) . . . . ?
C7 C6 C11 C10 -3.0(7) . . . . ?
N2 C6 C11 C10 173.7(4) . . . . ?
Na1 C6 C11 C10 76.9(4) . . . . ?
C7 C6 C11 C15 176.4(4) . . . . ?
N2 C6 C11 C15 -6.9(7) . . . . ?
Na1 C6 C11 C15 -103.7(4) . . . . ?
C7 C6 C11 Na1 -79.9(4) . . . . ?
N2 C6 C11 Na1 96.8(4) . . . . ?
C9 C10 C11 C6 1.9(8) . . . . ?
Na1 C10 C11 C6 -71.5(4) . . . . ?
C9 C10 C11 C15 -177.5(5) . . . . ?
Na1 C10 C11 C15 109.1(4) . . . . ?
C9 C10 C11 Na1 73.5(5) . . . . ?
C8 C7 C12 C14 21.6(8) . . . . ?
C6 C7 C12 C14 -161.2(5) . . . . ?
Na1 C7 C12 C14 -85.7(5) . . . . ?
C8 C7 C12 C13 -102.5(6) . . . . ?
C6 C7 C12 C13 74.7(7) . . . . ?
Na1 C7 C12 C13 150.1(4) . . . . ?
C6 C11 C15 C16 -114.2(5) . . . . ?
C10 C11 C15 C16 65.1(6) . . . . ?
Na1 C11 C15 C16 160.9(3) . . . . ?
C6 C11 C15 C17 121.2(5) . . . . ?
C10 C11 C15 C17 -59.5(6) . . . . ?
Na1 C11 C15 C17 36.3(5) . . . . ?
C5 N3 C18 C19 -84.4(6) . . . . ?
C3 N3 C18 C19 83.0(6) . . . . ?
C5 N3 C18 C23 92.9(5) . . . . ?
C3 N3 C18 C23 -99.6(5) . . . . ?
C23 C18 C19 C20 -4.4(7) . . . . ?
N3 C18 C19 C20 172.8(4) . . . . ?
C23 C18 C19 C24 177.7(5) . . . . ?
N3 C18 C19 C24 -5.1(7) . . . . ?
C18 C19 C20 C21 2.1(8) . . . . ?
C24 C19 C20 C21 180.0(5) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C18 -0.8(8) . . . . ?
C21 C22 C23 C27 -179.1(5) . . . . ?
C19 C18 C23 C22 3.7(7) . . . . ?
N3 C18 C23 C22 -173.5(4) . . . . ?
C19 C18 C23 C27 -177.9(5) . . . . ?
N3 C18 C23 C27 4.8(7) . . . . ?
C20 C19 C24 C25 -84.9(7) . . . . ?
C18 C19 C24 C25 92.9(7) . . . . ?
C20 C19 C24 C26 38.7(8) . . . . ?
C18 C19 C24 C26 -143.5(5) . . . . ?
C22 C23 C27 C29 -32.4(7) . . . . ?
C18 C23 C27 C29 149.4(5) . . . . ?
C22 C23 C27 C28 90.8(7) . . . . ?
C18 C23 C27 C28 -87.4(6) . . . . ?
C44 C43 C45 Na1 -101.5(5) . . . . ?
C46 C43 C45 Na1 142.1(4) . . . . ?
Si3 C43 C45 Na1 20.5(6) . . . . ?
C35D C34D C37D Na1 154.5(19) . . . . ?
C36D C34D C37D Na1 -91(2) . . . . ?
Si2D C34D C37D Na1 29(2) . . . . ?
####################################################################### 
# 
# 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_LudMo18_0m
_database_code_depnum_ccdc_archive 'CCDC 2499954'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6'
_chemical_name_common            ?
_chemical_formula_sum            'C76 H122 Al N6 Na O Si3'
_chemical_formula_moiety         ?
_chemical_formula_weight         1270.03
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.679(3)
_cell_length_b                   12.3747(15)
_cell_length_c                   29.100(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.380(4)
_cell_angle_gamma                90
_cell_volume                     7874.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.447
_cell_measurement_theta_max      25.6725
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      9s per frame
dx                   58mm

3871 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            394797
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.3944
_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13907
_reflns_number_gt                10056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         13907
_refine_ls_number_parameters     862
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^


_vrf_RINTA01_LudMo18_0m          
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall quality of this crystal was very poor. Hence, we used 
this crystal structure only for clarification in the supporting information 
and not for bond length and angle discussion.
;


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1 C 0.68222(8) 0.29547(15) 0.46698(7) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.77600(7) 0.62613(14) 0.42342(6) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.78637(8) 0.80610(14) 0.40573(6) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.792814 0.869203 0.389112 0.030 Uiso 1 1 calc R U . . .
C4 C 0.77457(8) 0.80355(14) 0.44844(6) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.770944 0.864390 0.467414 0.030 Uiso 1 1 calc R U . . .
H4N H 0.8157(9) 0.2577(16) 0.6145(7) 0.037 Uiso 1 1 d . U . . .
C5 C 0.79951(8) 0.67371(13) 0.34550(6) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.75057(8) 0.64639(14) 0.30672(6) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.76315(8) 0.62978(14) 0.26287(6) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.730650 0.611613 0.235916 0.033 Uiso 1 1 calc R U . . .
C8 C 0.82161(9) 0.63908(14) 0.25773(6) 0.0296(4) Uani 1 1 d . . . . .
H8 H 0.829062 0.627653 0.227474 0.036 Uiso 1 1 calc R U . . .
C9 C 0.86943(8) 0.66510(15) 0.29669(6) 0.0280(4) Uani 1 1 d . . . . .
H9 H 0.909700 0.670618 0.292992 0.034 Uiso 1 1 calc R U . . .
C10 C 0.85947(8) 0.68336(13) 0.34131(6) 0.0221(4) Uani 1 1 d . . . . .
C11 C 0.68564(8) 0.63792(16) 0.31104(6) 0.0329(5) Uani 1 1 d . . . . .
H11 H 0.686593 0.651401 0.345115 0.039 Uiso 1 1 calc R U . . .
C12 C 0.64444(9) 0.72396(16) 0.28071(7) 0.0387(5) Uani 1 1 d . . . . .
H12A H 0.603841 0.721191 0.286529 0.058 Uiso 1 1 calc R U . . .
H12B H 0.640746 0.710087 0.246903 0.058 Uiso 1 1 calc R U . . .
H12C H 0.662387 0.795616 0.289284 0.058 Uiso 1 1 calc R U . . .
C13 C 0.65966(10) 0.52624(17) 0.29807(9) 0.0573(7) Uani 1 1 d . . . . .
H13A H 0.617699 0.523431 0.301155 0.086 Uiso 1 1 calc R U . . .
H13B H 0.684827 0.472999 0.319512 0.086 Uiso 1 1 calc R U . . .
H13C H 0.659613 0.509841 0.265108 0.086 Uiso 1 1 calc R U . . .
C14 C 0.91255(8) 0.71525(15) 0.38341(6) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.898191 0.710450 0.413008 0.034 Uiso 1 1 calc R U . . .
C15 C 0.96733(8) 0.63975(16) 0.38926(7) 0.0362(5) Uani 1 1 d . . . . .
H15A H 0.999233 0.660041 0.417875 0.054 Uiso 1 1 calc R U . . .
H15B H 0.983437 0.645655 0.361262 0.054 Uiso 1 1 calc R U . . .
H15C H 0.954464 0.565124 0.392390 0.054 Uiso 1 1 calc R U . . .
C16 C 0.93214(9) 0.83206(15) 0.37831(7) 0.0394(5) Uani 1 1 d . . . . .
H16A H 0.967515 0.849835 0.404862 0.059 Uiso 1 1 calc R U . . .
H16B H 0.898262 0.880943 0.378659 0.059 Uiso 1 1 calc R U . . .
H16C H 0.943173 0.840174 0.348131 0.059 Uiso 1 1 calc R U . . .
C17 C 0.75793(8) 0.66356(13) 0.50423(6) 0.0202(4) Uani 1 1 d . . . . .
C18 C 0.80852(8) 0.63643(14) 0.54212(6) 0.0227(4) Uani 1 1 d . . . . .
C19 C 0.79804(9) 0.61786(15) 0.58652(6) 0.0291(4) Uani 1 1 d . . . . .
H19 H 0.831496 0.600843 0.612966 0.035 Uiso 1 1 calc R U . . .
C20 C 0.73982(9) 0.62379(16) 0.59272(7) 0.0321(5) Uani 1 1 d . . . . .
H20 H 0.735314 0.635298 0.625630 0.039 Uiso 1 1 calc R U . . .
C21 C 0.69048(9) 0.64626(15) 0.55445(6) 0.0305(4) Uani 1 1 d . . . . .
H21 H 0.650477 0.647134 0.558902 0.037 Uiso 1 1 calc R U . . .
C22 C 0.69835(8) 0.66768(14) 0.50938(6) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.87231(8) 0.62858(14) 0.53469(6) 0.0264(4) Uani 1 1 d . . . . .
H23 H 0.868051 0.598637 0.502050 0.032 Uiso 1 1 calc R U . . .
C24 C 0.90271(9) 0.73930(16) 0.53698(8) 0.0411(5) Uani 1 1 d . . . . .
H24A H 0.941945 0.731914 0.529113 0.062 Uiso 1 1 calc R U . . .
H24B H 0.909641 0.768931 0.569205 0.062 Uiso 1 1 calc R U . . .
H24C H 0.876057 0.788114 0.514087 0.062 Uiso 1 1 calc R U . . .
C25 C 0.91415(8) 0.55219(16) 0.57045(7) 0.0364(5) Uani 1 1 d . . . . .
H25A H 0.952097 0.540449 0.561078 0.055 Uiso 1 1 calc R U . . .
H25B H 0.893363 0.482883 0.570786 0.055 Uiso 1 1 calc R U . . .
H25C H 0.923734 0.584433 0.602335 0.055 Uiso 1 1 calc R U . . .
C26 C 0.64379(8) 0.69253(14) 0.46731(6) 0.0259(4) Uani 1 1 d . . . . .
H26 H 0.658880 0.739427 0.444842 0.031 Uiso 1 1 calc R U . . .
C27 C 0.59352(8) 0.75444(16) 0.48148(7) 0.0349(5) Uani 1 1 d . . . . .
H27A H 0.562702 0.777702 0.452754 0.052 Uiso 1 1 calc R U . . .
H27B H 0.611076 0.817941 0.500307 0.052 Uiso 1 1 calc R U . . .
H27C H 0.574340 0.707615 0.500542 0.052 Uiso 1 1 calc R U . . .
C28 C 0.61948(9) 0.58944(17) 0.44079(8) 0.0443(6) Uani 1 1 d . . . . .
H28A H 0.586416 0.607136 0.412500 0.066 Uiso 1 1 calc R U . . .
H28B H 0.603779 0.541755 0.461708 0.066 Uiso 1 1 calc R U . . .
H28C H 0.652524 0.552841 0.431034 0.066 Uiso 1 1 calc R U . . .
C29 C 0.61416(8) 0.02136(15) 0.37708(7) 0.0281(4) Uani 1 1 d . . . . .
C30 C 0.64965(8) 0.00282(15) 0.42932(7) 0.0329(5) Uani 1 1 d . . . . .
H30A H 0.669241 -0.068376 0.432518 0.049 Uiso 1 1 calc R U . . .
H30B H 0.621354 0.006142 0.449553 0.049 Uiso 1 1 calc R U . . .
H30C H 0.680981 0.058879 0.439207 0.049 Uiso 1 1 calc R U . . .
C31 C 0.66009(9) 0.00256(17) 0.34735(7) 0.0373(5) Uani 1 1 d . . . . .
H31A H 0.679425 -0.068324 0.355148 0.056 Uiso 1 1 calc R U . . .
H31B H 0.691492 0.059026 0.354579 0.056 Uiso 1 1 calc R U . . .
H31C H 0.638602 0.004983 0.313371 0.056 Uiso 1 1 calc R U . . .
C32 C 0.56418(9) -0.06604(15) 0.36324(7) 0.0356(5) Uani 1 1 d . . . . .
H32A H 0.583259 -0.137695 0.367092 0.053 Uiso 1 1 calc R U . . .
H32B H 0.540996 -0.055924 0.329955 0.053 Uiso 1 1 calc R U . . .
H32C H 0.536498 -0.060071 0.383886 0.053 Uiso 1 1 calc R U . . .
C33 C 0.55998(8) 0.20794(15) 0.30113(6) 0.0280(4) Uani 1 1 d . . . . .
C34 C 0.61729(8) 0.23046(17) 0.28354(6) 0.0331(5) Uani 1 1 d . . . . .
H34A H 0.604781 0.257316 0.250698 0.050 Uiso 1 1 calc R U . . .
H34B H 0.640724 0.163525 0.284662 0.050 Uiso 1 1 calc R U . . .
H34C H 0.642745 0.284831 0.304082 0.050 Uiso 1 1 calc R U . . .
C35 C 0.52229(9) 0.12102(16) 0.26823(6) 0.0340(5) Uani 1 1 d . . . . .
H35A H 0.510676 0.147660 0.235345 0.051 Uiso 1 1 calc R U . . .
H35B H 0.485358 0.104825 0.278388 0.051 Uiso 1 1 calc R U . . .
H35C H 0.546858 0.055229 0.270030 0.051 Uiso 1 1 calc R U . . .
C36 C 0.52357(9) 0.31386(15) 0.29329(7) 0.0339(5) Uani 1 1 d . . . . .
H36A H 0.516866 0.337028 0.260096 0.051 Uiso 1 1 calc R U . . .
H36B H 0.546548 0.369681 0.314543 0.051 Uiso 1 1 calc R U . . .
H36C H 0.484022 0.302548 0.300215 0.051 Uiso 1 1 calc R U . . .
C37 C 0.51599(8) 0.18700(15) 0.39730(7) 0.0279(4) Uani 1 1 d . . . . .
C38 C 0.50711(8) 0.30749(15) 0.40725(7) 0.0327(5) Uani 1 1 d . . . . .
H38A H 0.471815 0.315606 0.420418 0.049 Uiso 1 1 calc R U . . .
H38B H 0.500022 0.348478 0.377466 0.049 Uiso 1 1 calc R U . . .
H38C H 0.543857 0.334954 0.430188 0.049 Uiso 1 1 calc R U . . .
C39 C 0.52832(9) 0.13035(16) 0.44592(7) 0.0352(5) Uani 1 1 d . . . . .
H39A H 0.495578 0.147993 0.460890 0.053 Uiso 1 1 calc R U . . .
H39B H 0.567595 0.154942 0.466441 0.053 Uiso 1 1 calc R U . . .
H39C H 0.529650 0.051984 0.441438 0.053 Uiso 1 1 calc R U . . .
C40 C 0.45524(8) 0.14262(16) 0.36586(7) 0.0347(5) Uani 1 1 d . . . . .
H40A H 0.422913 0.152889 0.382098 0.052 Uiso 1 1 calc R U . . .
H40B H 0.459679 0.065403 0.360082 0.052 Uiso 1 1 calc R U . . .
H40C H 0.444425 0.181297 0.335387 0.052 Uiso 1 1 calc R U . . .
C41 C 0.92495(8) 0.39016(14) 0.46555(6) 0.0274(4) Uani 1 1 d . . . . .
H41A H 0.961463 0.363928 0.457067 0.041 Uiso 1 1 calc R U . . .
H41B H 0.933434 0.395240 0.500298 0.041 Uiso 1 1 calc R U . . .
H41C H 0.913865 0.461669 0.451419 0.041 Uiso 1 1 calc R U . . .
C42 C 0.86274(8) 0.25815(15) 0.37812(6) 0.0281(4) Uani 1 1 d . . . . .
C43 C 0.86556(10) 0.36626(16) 0.35268(7) 0.0398(5) Uani 1 1 d . . . . .
H43A H 0.860555 0.353108 0.318648 0.060 Uiso 1 1 calc R U . . .
H43B H 0.905201 0.400806 0.366443 0.060 Uiso 1 1 calc R U . . .
H43C H 0.832721 0.413738 0.356737 0.060 Uiso 1 1 calc R U . . .
C44 C 0.80394(9) 0.20091(18) 0.35079(7) 0.0401(5) Uani 1 1 d . . . . .
H44A H 0.805403 0.187749 0.317900 0.060 Uiso 1 1 calc R U . . .
H44B H 0.768593 0.246523 0.350722 0.060 Uiso 1 1 calc R U . . .
H44C H 0.800233 0.131849 0.366270 0.060 Uiso 1 1 calc R U . . .
C45 C 0.91767(9) 0.18985(17) 0.37473(7) 0.0374(5) Uani 1 1 d . . . . .
H45A H 0.918008 0.182952 0.341255 0.056 Uiso 1 1 calc R U . . .
H45B H 0.914677 0.117935 0.388038 0.056 Uiso 1 1 calc R U . . .
H45C H 0.955500 0.224910 0.392733 0.056 Uiso 1 1 calc R U . . .
H1 H 0.6680(9) 0.2520(18) 0.4908(8) 0.056 Uiso 1 1 d . U . . .
C46 C 0.87662(8) 0.17015(14) 0.48502(6) 0.0264(4) Uani 1 1 d . . . . .
C47 C 0.83674(9) 0.07330(16) 0.46518(8) 0.0407(5) Uani 1 1 d . . . . .
H47A H 0.844100 0.015540 0.489060 0.061 Uiso 1 1 calc R U . . .
H47B H 0.846802 0.047341 0.436353 0.061 Uiso 1 1 calc R U . . .
H47C H 0.793593 0.094599 0.457321 0.061 Uiso 1 1 calc R U . . .
C48 C 0.86280(9) 0.20530(16) 0.53149(7) 0.0339(5) Uani 1 1 d . . . . .
H48A H 0.871998 0.145751 0.554484 0.051 Uiso 1 1 calc R U . . .
H48B H 0.819473 0.224630 0.525149 0.051 Uiso 1 1 calc R U . . .
H48C H 0.888057 0.268035 0.544588 0.051 Uiso 1 1 calc R U . . .
C49 C 0.94381(8) 0.13443(16) 0.49697(7) 0.0353(5) Uani 1 1 d . . . . .
H49A H 0.950302 0.074476 0.519764 0.053 Uiso 1 1 calc R U . . .
H49B H 0.970199 0.195182 0.510991 0.053 Uiso 1 1 calc R U . . .
H49C H 0.953804 0.110834 0.467778 0.053 Uiso 1 1 calc R U . . .
C50 C 0.77678(7) 0.25437(14) 0.65959(6) 0.0222(4) Uani 1 1 d D . . . .
C51 C 0.77348(8) 0.14396(15) 0.72108(6) 0.0249(4) Uani 1 1 d . . . . .
H51 H 0.781579 0.084817 0.742656 0.030 Uiso 1 1 calc R U . . .
C52 C 0.73588(8) 0.22604(14) 0.72175(6) 0.0236(4) Uani 1 1 d . . . . .
H52 H 0.712395 0.236176 0.744023 0.028 Uiso 1 1 calc R U . . .
C53 C 0.84006(8) 0.08752(14) 0.66869(6) 0.0238(4) Uani 1 1 d D . . . .
C54 C 0.81615(8) 0.01572(15) 0.63109(6) 0.0282(4) Uani 1 1 d D . . . .
C55 C 0.85689(9) -0.05487(17) 0.61855(7) 0.0386(5) Uani 1 1 d D . . . .
H55 H 0.842313 -0.104748 0.593272 0.046 Uiso 1 1 calc R U . . .
C56 C 0.91833(10) -0.05355(18) 0.64234(8) 0.0483(6) Uani 1 1 d . . . . .
H56 H 0.945542 -0.101929 0.632988 0.058 Uiso 1 1 calc R U . . .
C57 C 0.94050(9) 0.01696(18) 0.67938(8) 0.0438(6) Uani 1 1 d . . . . .
H57 H 0.982848 0.016217 0.695412 0.053 Uiso 1 1 calc R U . . .
C58 C 0.90207(8) 0.08937(15) 0.69382(7) 0.0299(4) Uani 1 1 d . . . . .
C62 C 0.92685(8) 0.16916(17) 0.73402(7) 0.0346(5) Uani 1 1 d . . . . .
H62 H 0.892053 0.190863 0.747125 0.041 Uiso 1 1 calc R U . . .
C63 C 0.97644(10) 0.1200(2) 0.77502(8) 0.0570(7) Uani 1 1 d . . . . .
H63A H 0.986812 0.171129 0.801692 0.085 Uiso 1 1 calc R U . . .
H63B H 1.012968 0.104878 0.764153 0.085 Uiso 1 1 calc R U . . .
H63C H 0.961281 0.052699 0.785462 0.085 Uiso 1 1 calc R U . . .
C64 C 0.94965(11) 0.27027(19) 0.71478(8) 0.0575(7) Uani 1 1 d . . . . .
H64A H 0.962737 0.323220 0.740515 0.086 Uiso 1 1 calc R U . . .
H64B H 0.916648 0.301092 0.689319 0.086 Uiso 1 1 calc R U . . .
H64C H 0.984300 0.251842 0.702071 0.086 Uiso 1 1 calc R U . . .
C65 C 0.70494(8) 0.39601(14) 0.67562(6) 0.0223(4) Uani 1 1 d . . . . .
C66 C 0.72883(8) 0.48408(14) 0.70482(6) 0.0234(4) Uani 1 1 d . . . . .
C67 C 0.69389(8) 0.57769(15) 0.69974(6) 0.0284(4) Uani 1 1 d . . . . .
H67 H 0.708853 0.638654 0.719181 0.034 Uiso 1 1 calc R U . . .
C68 C 0.63752(9) 0.58295(16) 0.66664(7) 0.0327(5) Uani 1 1 d . . . . .
H68 H 0.613498 0.646627 0.664254 0.039 Uiso 1 1 calc R U . . .
C69 C 0.61597(8) 0.49663(16) 0.63713(7) 0.0328(5) Uani 1 1 d . . . . .
H69 H 0.577851 0.502882 0.613819 0.039 Uiso 1 1 calc R U . . .
C70 C 0.64849(8) 0.40089(15) 0.64057(6) 0.0255(4) Uani 1 1 d . . . . .
C71 C 0.79186(8) 0.48071(15) 0.73955(6) 0.0250(4) Uani 1 1 d . . . . .
H71 H 0.801268 0.403497 0.748753 0.030 Uiso 1 1 calc R U . . .
C72 C 0.84036(9) 0.52050(18) 0.71567(7) 0.0392(5) Uani 1 1 d . . . . .
H72A H 0.880947 0.514162 0.738092 0.059 Uiso 1 1 calc R U . . .
H72B H 0.832404 0.596274 0.706273 0.059 Uiso 1 1 calc R U . . .
H72C H 0.838807 0.476560 0.687358 0.059 Uiso 1 1 calc R U . . .
C73 C 0.79562(9) 0.54435(15) 0.78516(6) 0.0359(5) Uani 1 1 d . . . . .
H73A H 0.834768 0.529418 0.808367 0.054 Uiso 1 1 calc R U . . .
H73B H 0.762005 0.522682 0.798497 0.054 Uiso 1 1 calc R U . . .
H73C H 0.792490 0.621811 0.777916 0.054 Uiso 1 1 calc R U . . .
C74 C 0.62374(8) 0.30376(16) 0.60949(7) 0.0320(5) Uani 1 1 d . . . . .
H74 H 0.659586 0.261546 0.605370 0.038 Uiso 1 1 calc R U . . .
C75 C 0.58498(9) 0.33554(18) 0.55966(7) 0.0428(5) Uani 1 1 d . . . . .
H75A H 0.573935 0.270485 0.540066 0.064 Uiso 1 1 calc R U . . .
H75B H 0.608540 0.384291 0.544755 0.064 Uiso 1 1 calc R U . . .
H75C H 0.547723 0.372164 0.562340 0.064 Uiso 1 1 calc R U . . .
C76 C 0.58714(10) 0.22993(19) 0.63344(8) 0.0508(6) Uani 1 1 d . . . . .
H76A H 0.572807 0.167049 0.613068 0.076 Uiso 1 1 calc R U . . .
H76B H 0.551905 0.269463 0.638429 0.076 Uiso 1 1 calc R U . . .
H76C H 0.613138 0.205746 0.664242 0.076 Uiso 1 1 calc R U . . .
N1 N 0.77332(6) 0.52533(12) 0.42093(5) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.78753(6) 0.70053(11) 0.39000(5) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.76859(6) 0.69577(11) 0.46002(5) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.78785(7) 0.29882(12) 0.62213(5) 0.0262(4) Uani 1 1 d . . . . .
N5 N 0.79889(6) 0.16051(11) 0.68288(5) 0.0219(3) Uani 1 1 d . . . . .
N6 N 0.73703(6) 0.29501(11) 0.68373(5) 0.0218(3) Uani 1 1 d . . . . .
Si1 Si 0.66168(2) 0.29350(4) 0.40390(2) 0.02339(13) Uani 1 1 d . . . . .
Si2 Si 0.58379(2) 0.16892(4) 0.36847(2) 0.02143(13) Uani 1 1 d . . . . .
Si3 Si 0.85926(2) 0.29264(4) 0.44203(2) 0.02118(13) Uani 1 1 d . . . . .
Al1 Al 0.76188(2) 0.38924(4) 0.43641(2) 0.01982(14) Uani 1 1 d . . . . .
Na1 Na 0.74449(3) 0.41664(6) 0.56131(2) 0.0340(2) Uani 1 1 d . . . . .
O1 O 0.73033(5) 0.36655(9) 0.48746(4) 0.0244(3) Uani 1 1 d . . . . .
C59 C 0.74894(15) 0.0164(3) 0.60394(16) 0.0238(13) Uani 0.697(9) 1 d D U P A 1
H59 H 0.733342 0.092186 0.602798 0.029 Uiso 0.697(9) 1 calc R U P A 1
C60 C 0.73650(17) -0.0264(5) 0.55282(11) 0.0408(11) Uani 0.697(9) 1 d D U P A 1
H60A H 0.693427 -0.014620 0.536079 0.061 Uiso 0.697(9) 1 calc R U P A 1
H60B H 0.745612 -0.103918 0.553553 0.061 Uiso 0.697(9) 1 calc R U P A 1
H60C H 0.762513 0.011907 0.536139 0.061 Uiso 0.697(9) 1 calc R U P A 1
C61 C 0.71289(17) -0.0533(5) 0.62940(12) 0.0431(13) Uani 0.697(9) 1 d D U P A 1
H61A H 0.729867 -0.126627 0.633042 0.065 Uiso 0.697(9) 1 calc R U P A 1
H61B H 0.670030 -0.055908 0.610760 0.065 Uiso 0.697(9) 1 calc R U P A 1
H61C H 0.715394 -0.022689 0.660913 0.065 Uiso 0.697(9) 1 calc R U P A 1
C59D C 0.7473(3) 0.0056(6) 0.6117(3) 0.039(4) Uani 0.303(9) 1 d D U P A 2
H59D H 0.727345 0.054738 0.630360 0.047 Uiso 0.303(9) 1 calc R U P A 2
C60D C 0.7276(4) 0.0421(11) 0.5575(4) 0.054(3) Uani 0.303(9) 1 d D U P A 2
H60D H 0.683067 0.036523 0.545246 0.082 Uiso 0.303(9) 1 calc R U P A 2
H60E H 0.747269 -0.004791 0.538809 0.082 Uiso 0.303(9) 1 calc R U P A 2
H60F H 0.740246 0.117093 0.554967 0.082 Uiso 0.303(9) 1 calc R U P A 2
C61D C 0.7223(4) -0.1088(7) 0.6135(4) 0.053(3) Uani 0.303(9) 1 d D . P A 2
H61D H 0.742270 -0.158331 0.596140 0.079 Uiso 0.303(9) 1 calc R U P A 2
H61E H 0.678054 -0.108973 0.598848 0.079 Uiso 0.303(9) 1 calc R U P A 2
H61F H 0.730408 -0.132210 0.646805 0.079 Uiso 0.303(9) 1 calc R U P A 2


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
C1 O1 1.405(2) . ?
C1 Si1 1.7701(19) . ?
C1 Al1 2.501(2) . ?
C1 Na1 3.1179(19) . ?
C1 H1 1.00(2) . ?
C2 N1 1.250(2) . ?
C2 N2 1.413(2) . ?
C2 N3 1.414(2) . ?
C3 C4 1.339(2) . ?
C3 N2 1.387(2) . ?
C3 H3 0.9500 . ?
C4 N3 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 C10 1.402(2) . ?
C5 N2 1.431(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.514(3) . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.524(2) . ?
C11 C13 1.510(3) . ?
C11 C12 1.532(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.527(3) . ?
C14 C16 1.531(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.399(2) . ?
C17 C18 1.405(2) . ?
C17 N3 1.428(2) . ?
C18 C19 1.393(2) . ?
C18 C23 1.522(2) . ?
C19 C20 1.381(3) . ?
C19 Na1 2.782(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 Na1 2.733(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.395(2) . ?
C21 Na1 3.080(2) . ?
C21 H21 0.9500 . ?
C22 C26 1.524(2) . ?
C23 C24 1.527(3) . ?
C23 C25 1.534(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.517(3) . ?
C26 C27 1.519(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.537(2) . ?
C29 C31 1.538(3) . ?
C29 C32 1.541(3) . ?
C29 Si2 1.9442(19) . ?
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 C36 1.534(3) . ?
C33 C35 1.539(2) . ?
C33 C34 1.543(3) . ?
C33 Si2 1.9504(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.537(3) . ?
C37 C40 1.539(2) . ?
C37 C38 1.542(2) . ?
C37 Si2 1.9499(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 Si3 1.8982(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.530(3) . ?
C42 C44 1.533(3) . ?
C42 C43 1.539(3) . ?
C42 Si3 1.9300(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.520(3) . ?
C46 C48 1.530(3) . ?
C46 C49 1.535(2) . ?
C46 Si3 1.9381(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N4 1.304(2) . ?
C50 N5 1.371(2) . ?
C50 N6 1.377(2) . ?
C51 C52 1.330(2) . ?
C51 N5 1.396(2) . ?
C51 H51 0.9500 . ?
C52 N6 1.403(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(2) . ?
C53 C58 1.403(2) . ?
C53 N5 1.436(2) . ?
C54 C55 1.389(3) . ?
C54 C59D 1.518(7) . ?
C54 C59 1.520(4) . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(3) . ?
C57 H57 0.9500 . ?
C58 C62 1.520(3) . ?
C62 C64 1.517(3) . ?
C62 C63 1.532(3) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.400(2) . ?
C65 C70 1.411(2) . ?
C65 N6 1.434(2) . ?
C66 C67 1.389(2) . ?
C66 C71 1.517(2) . ?
C67 C68 1.383(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.377(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(3) . ?
C69 H69 0.9500 . ?
C70 C74 1.519(3) . ?
C71 C73 1.526(2) . ?
C71 C72 1.530(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.522(3) . ?
C74 C75 1.534(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N1 Al1 1.7800(16) . ?
N4 Na1 2.3026(16) . ?
N4 H4N 0.88(2) . ?
Si1 Si2 2.3652(7) . ?
Si1 Al1 2.5143(7) . ?
Si3 Al1 2.4783(7) . ?
Al1 O1 1.8333(13) . ?
Na1 O1 2.1770(13) . ?
C59 C61 1.511(5) . ?
C59 C60 1.533(4) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59D C61D 1.531(6) . ?
C59D C60D 1.587(7) . ?
C59D H59D 1.0000 . ?
C60D H60D 0.9800 . ?
C60D H60E 0.9800 . ?
C60D H60F 0.9800 . ?
C61D H61D 0.9800 . ?
C61D H61E 0.9800 . ?
C61D H61F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Si1 114.18(13) . . ?
O1 C1 Al1 46.17(8) . . ?
Si1 C1 Al1 69.74(7) . . ?
O1 C1 Na1 37.45(7) . . ?
Si1 C1 Na1 148.51(9) . . ?
Al1 C1 Na1 83.61(5) . . ?
O1 C1 H1 113.6(12) . . ?
Si1 C1 H1 132.0(12) . . ?
Al1 C1 H1 153.6(12) . . ?
Na1 C1 H1 78.6(12) . . ?
N1 C2 N2 128.70(16) . . ?
N1 C2 N3 129.66(16) . . ?
N2 C2 N3 101.64(14) . . ?
C4 C3 N2 108.06(15) . . ?
C4 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C3 C4 N3 107.67(15) . . ?
C3 C4 H4 126.2 . . ?
N3 C4 H4 126.2 . . ?
C6 C5 C10 122.07(16) . . ?
C6 C5 N2 119.06(15) . . ?
C10 C5 N2 118.70(14) . . ?
C7 C6 C5 117.56(16) . . ?
C7 C6 C11 120.35(15) . . ?
C5 C6 C11 122.07(16) . . ?
C8 C7 C6 121.56(16) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.87(17) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121.05(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 117.87(15) . . ?
C9 C10 C14 120.14(16) . . ?
C5 C10 C14 121.97(16) . . ?
C13 C11 C6 111.46(17) . . ?
C13 C11 C12 110.73(15) . . ?
C6 C11 C12 111.21(15) . . ?
C13 C11 H11 107.8 . . ?
C6 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 112.13(15) . . ?
C10 C14 C16 110.73(14) . . ?
C15 C14 C16 109.87(16) . . ?
C10 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 122.38(16) . . ?
C22 C17 N3 119.04(14) . . ?
C18 C17 N3 118.41(15) . . ?
C19 C18 C17 117.54(16) . . ?
C19 C18 C23 121.58(15) . . ?
C17 C18 C23 120.87(15) . . ?
C20 C19 C18 121.09(17) . . ?
C20 C19 Na1 73.53(11) . . ?
C18 C19 Na1 94.18(11) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
Na1 C19 H19 102.4 . . ?
C19 C20 C21 120.22(17) . . ?
C19 C20 Na1 77.48(11) . . ?
C21 C20 Na1 90.81(12) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
Na1 C20 H20 118.5 . . ?
C20 C21 C22 121.19(17) . . ?
C20 C21 Na1 62.54(11) . . ?
C22 C21 Na1 95.07(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
Na1 C21 H21 112.3 . . ?
C21 C22 C17 117.49(16) . . ?
C21 C22 C26 120.98(16) . . ?
C17 C22 C26 121.53(15) . . ?
C18 C23 C24 111.82(14) . . ?
C18 C23 C25 112.54(15) . . ?
C24 C23 C25 109.41(15) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.38(15) . . ?
C28 C26 C22 110.31(15) . . ?
C27 C26 C22 113.07(15) . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C22 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 106.19(15) . . ?
C30 C29 C32 108.04(15) . . ?
C31 C29 C32 107.92(15) . . ?
C30 C29 Si2 110.02(12) . . ?
C31 C29 Si2 109.83(13) . . ?
C32 C29 Si2 114.49(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 108.45(15) . . ?
C36 C33 C34 105.30(15) . . ?
C35 C33 C34 107.30(15) . . ?
C36 C33 Si2 110.84(13) . . ?
C35 C33 Si2 114.32(13) . . ?
C34 C33 Si2 110.17(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C40 107.47(15) . . ?
C39 C37 C38 105.61(15) . . ?
C40 C37 C38 108.40(15) . . ?
C39 C37 Si2 111.85(12) . . ?
C40 C37 Si2 112.77(13) . . ?
C38 C37 Si2 110.41(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C44 108.81(15) . . ?
C45 C42 C43 108.11(16) . . ?
C44 C42 C43 107.08(16) . . ?
C45 C42 Si3 115.23(13) . . ?
C44 C42 Si3 110.48(13) . . ?
C43 C42 Si3 106.80(12) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 108.60(16) . . ?
C47 C46 C49 108.29(15) . . ?
C48 C46 C49 107.78(15) . . ?
C47 C46 Si3 111.89(12) . . ?
C48 C46 Si3 107.10(12) . . ?
C49 C46 Si3 113.01(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 N5 130.14(16) . . ?
N4 C50 N6 124.76(16) . . ?
N5 C50 N6 105.09(14) . . ?
C52 C51 N5 107.54(16) . . ?
C52 C51 H51 126.2 . . ?
N5 C51 H51 126.2 . . ?
C51 C52 N6 107.88(16) . . ?
C51 C52 H52 126.1 . . ?
N6 C52 H52 126.1 . . ?
C54 C53 C58 122.96(16) . . ?
C54 C53 N5 118.46(15) . . ?
C58 C53 N5 118.57(15) . . ?
C55 C54 C53 117.20(17) . . ?
C55 C54 C59D 122.7(3) . . ?
C53 C54 C59D 119.3(3) . . ?
C55 C54 C59 120.8(2) . . ?
C53 C54 C59 122.0(2) . . ?
C56 C55 C54 120.91(19) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C55 120.73(19) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 121.19(19) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 117.00(17) . . ?
C57 C58 C62 121.18(17) . . ?
C53 C58 C62 121.79(16) . . ?
C64 C62 C58 110.15(17) . . ?
C64 C62 C63 111.29(18) . . ?
C58 C62 C63 112.77(17) . . ?
C64 C62 H62 107.5 . . ?
C58 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 122.44(16) . . ?
C66 C65 N6 118.75(15) . . ?
C70 C65 N6 118.68(15) . . ?
C67 C66 C65 117.82(16) . . ?
C67 C66 C71 120.27(16) . . ?
C65 C66 C71 121.85(15) . . ?
C68 C67 C66 120.61(17) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.50(18) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 121.64(17) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C65 116.91(16) . . ?
C69 C70 C74 121.87(16) . . ?
C65 C70 C74 121.18(16) . . ?
C66 C71 C73 112.99(15) . . ?
C66 C71 C72 110.65(14) . . ?
C73 C71 C72 110.36(15) . . ?
C66 C71 H71 107.5 . . ?
C73 C71 H71 107.5 . . ?
C72 C71 H71 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 C76 111.26(16) . . ?
C70 C74 C75 112.85(16) . . ?
C76 C74 C75 109.97(16) . . ?
C70 C74 H74 107.5 . . ?
C76 C74 H74 107.5 . . ?
C75 C74 H74 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 N1 Al1 159.64(13) . . ?
C3 N2 C2 111.31(14) . . ?
C3 N2 C5 122.81(14) . . ?
C2 N2 C5 125.87(14) . . ?
C4 N3 C2 111.30(14) . . ?
C4 N3 C17 122.46(14) . . ?
C2 N3 C17 126.22(14) . . ?
C50 N4 Na1 140.56(13) . . ?
C50 N4 H4N 106.0(13) . . ?
Na1 N4 H4N 111.1(13) . . ?
C50 N5 C51 110.11(14) . . ?
C50 N5 C53 124.82(14) . . ?
C51 N5 C53 125.01(14) . . ?
C50 N6 C52 109.38(14) . . ?
C50 N6 C65 127.36(14) . . ?
C52 N6 C65 123.05(14) . . ?
C1 Si1 Si2 114.94(7) . . ?
C1 Si1 Al1 68.92(6) . . ?
Si2 Si1 Al1 165.27(3) . . ?
C29 Si2 C37 110.19(8) . . ?
C29 Si2 C33 110.87(8) . . ?
C37 Si2 C33 111.35(8) . . ?
C29 Si2 Si1 110.97(6) . . ?
C37 Si2 Si1 108.70(6) . . ?
C33 Si2 Si1 104.62(6) . . ?
C41 Si3 C42 105.03(8) . . ?
C41 Si3 C46 105.00(8) . . ?
C42 Si3 C46 113.32(8) . . ?
C41 Si3 Al1 108.51(6) . . ?
C42 Si3 Al1 107.85(6) . . ?
C46 Si3 Al1 116.41(6) . . ?
N1 Al1 O1 117.67(6) . . ?
N1 Al1 Si3 106.61(5) . . ?
O1 Al1 Si3 113.90(4) . . ?
N1 Al1 C1 134.16(7) . . ?
O1 Al1 C1 33.57(5) . . ?
Si3 Al1 C1 117.90(5) . . ?
N1 Al1 Si1 121.91(5) . . ?
O1 Al1 Si1 74.02(4) . . ?
Si3 Al1 Si1 119.88(3) . . ?
C1 Al1 Si1 41.34(4) . . ?
O1 Na1 N4 119.97(6) . . ?
O1 Na1 C20 126.06(6) . . ?
N4 Na1 C20 112.54(6) . . ?
O1 Na1 C19 117.06(6) . . ?
N4 Na1 C19 107.24(6) . . ?
C20 Na1 C19 28.99(5) . . ?
O1 Na1 C21 104.29(5) . . ?
N4 Na1 C21 135.68(6) . . ?
C20 Na1 C21 26.65(5) . . ?
C19 Na1 C21 47.90(5) . . ?
O1 Na1 C1 23.11(5) . . ?
N4 Na1 C1 111.94(6) . . ?
C20 Na1 C1 134.18(6) . . ?
C19 Na1 C1 136.61(6) . . ?
C21 Na1 C1 107.89(5) . . ?
C1 O1 Al1 100.27(10) . . ?
C1 O1 Na1 119.44(11) . . ?
Al1 O1 Na1 140.27(7) . . ?
C61 C59 C54 109.9(3) . . ?
C61 C59 C60 107.1(3) . . ?
C54 C59 C60 113.8(3) . . ?
C61 C59 H59 108.6 . . ?
C54 C59 H59 108.6 . . ?
C60 C59 H59 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C59D C61D 114.7(6) . . ?
C54 C59D C60D 109.7(7) . . ?
C61D C59D C60D 106.8(5) . . ?
C54 C59D H59D 108.5 . . ?
C61D C59D H59D 108.5 . . ?
C60D C59D H59D 108.5 . . ?
C59D C60D H60D 109.5 . . ?
C59D C60D H60E 109.5 . . ?
H60D C60D H60E 109.5 . . ?
C59D C60D H60F 109.5 . . ?
H60D C60D H60F 109.5 . . ?
H60E C60D H60F 109.5 . . ?
C59D C61D H61D 109.5 . . ?
C59D C61D H61E 109.5 . . ?
H61D C61D H61E 109.5 . . ?
C59D C61D H61F 109.5 . . ?
H61D C61D H61F 109.5 . . ?
H61E C61D H61F 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
N2 C3 C4 N3 0.37(19) . . . . ?
C10 C5 C6 C7 -0.6(3) . . . . ?
N2 C5 C6 C7 174.61(15) . . . . ?
C10 C5 C6 C11 -178.89(16) . . . . ?
N2 C5 C6 C11 -3.6(2) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C11 C6 C7 C8 178.70(16) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C8 C9 C10 C14 -178.16(16) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
N2 C5 C10 C9 -175.06(15) . . . . ?
C6 C5 C10 C14 178.81(16) . . . . ?
N2 C5 C10 C14 3.5(2) . . . . ?
C7 C6 C11 C13 61.1(2) . . . . ?
C5 C6 C11 C13 -120.66(19) . . . . ?
C7 C6 C11 C12 -62.9(2) . . . . ?
C5 C6 C11 C12 115.26(19) . . . . ?
C9 C10 C14 C15 -50.2(2) . . . . ?
C5 C10 C14 C15 131.20(18) . . . . ?
C9 C10 C14 C16 72.9(2) . . . . ?
C5 C10 C14 C16 -105.7(2) . . . . ?
C22 C17 C18 C19 -2.8(3) . . . . ?
N3 C17 C18 C19 172.45(15) . . . . ?
C22 C17 C18 C23 177.63(16) . . . . ?
N3 C17 C18 C23 -7.1(2) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C23 C18 C19 C20 -179.12(16) . . . . ?
C17 C18 C19 Na1 74.56(15) . . . . ?
C23 C18 C19 Na1 -105.86(15) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
Na1 C19 C20 C21 -83.53(17) . . . . ?
C18 C19 C20 Na1 84.86(16) . . . . ?
C19 C20 C21 C22 -2.6(3) . . . . ?
Na1 C20 C21 C22 -78.57(18) . . . . ?
C19 C20 C21 Na1 75.96(17) . . . . ?
C20 C21 C22 C17 1.2(3) . . . . ?
Na1 C21 C22 C17 -59.67(16) . . . . ?
C20 C21 C22 C26 -179.93(17) . . . . ?
Na1 C21 C22 C26 119.24(15) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
N3 C17 C22 C21 -173.62(15) . . . . ?
C18 C17 C22 C26 -177.33(16) . . . . ?
N3 C17 C22 C26 7.5(2) . . . . ?
C19 C18 C23 C24 -97.2(2) . . . . ?
C17 C18 C23 C24 82.4(2) . . . . ?
C19 C18 C23 C25 26.4(2) . . . . ?
C17 C18 C23 C25 -153.99(16) . . . . ?
C21 C22 C26 C28 -91.4(2) . . . . ?
C17 C22 C26 C28 87.4(2) . . . . ?
C21 C22 C26 C27 34.0(2) . . . . ?
C17 C22 C26 C27 -147.08(17) . . . . ?
N5 C51 C52 N6 0.28(19) . . . . ?
C58 C53 C54 C55 -0.8(3) . . . . ?
N5 C53 C54 C55 -179.17(16) . . . . ?
C58 C53 C54 C59D 169.3(4) . . . . ?
N5 C53 C54 C59D -9.0(5) . . . . ?
C58 C53 C54 C59 -179.1(3) . . . . ?
N5 C53 C54 C59 2.5(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C59D C54 C55 C56 -169.9(5) . . . . ?
C59 C54 C55 C56 178.2(3) . . . . ?
C54 C55 C56 C57 0.7(3) . . . . ?
C55 C56 C57 C58 -0.4(4) . . . . ?
C56 C57 C58 C53 -0.4(3) . . . . ?
C56 C57 C58 C62 -178.5(2) . . . . ?
C54 C53 C58 C57 1.1(3) . . . . ?
N5 C53 C58 C57 179.44(17) . . . . ?
C54 C53 C58 C62 179.18(17) . . . . ?
N5 C53 C58 C62 -2.5(3) . . . . ?
C57 C58 C62 C64 85.7(2) . . . . ?
C53 C58 C62 C64 -92.3(2) . . . . ?
C57 C58 C62 C63 -39.3(3) . . . . ?
C53 C58 C62 C63 142.7(2) . . . . ?
C70 C65 C66 C67 2.4(3) . . . . ?
N6 C65 C66 C67 -173.34(15) . . . . ?
C70 C65 C66 C71 -174.93(16) . . . . ?
N6 C65 C66 C71 9.3(2) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
C71 C66 C67 C68 177.12(17) . . . . ?
C66 C67 C68 C69 -2.1(3) . . . . ?
C67 C68 C69 C70 2.4(3) . . . . ?
C68 C69 C70 C65 -0.3(3) . . . . ?
C68 C69 C70 C74 177.43(17) . . . . ?
C66 C65 C70 C69 -2.2(3) . . . . ?
N6 C65 C70 C69 173.62(16) . . . . ?
C66 C65 C70 C74 -179.88(16) . . . . ?
N6 C65 C70 C74 -4.1(3) . . . . ?
C67 C66 C71 C73 36.9(2) . . . . ?
C65 C66 C71 C73 -145.83(17) . . . . ?
C67 C66 C71 C72 -87.4(2) . . . . ?
C65 C66 C71 C72 89.8(2) . . . . ?
C69 C70 C74 C76 -90.8(2) . . . . ?
C65 C70 C74 C76 86.8(2) . . . . ?
C69 C70 C74 C75 33.4(3) . . . . ?
C65 C70 C74 C75 -148.99(18) . . . . ?
N2 C2 N1 Al1 -174.9(3) . . . . ?
N3 C2 N1 Al1 5.4(5) . . . . ?
C4 C3 N2 C2 0.12(19) . . . . ?
C4 C3 N2 C5 -179.44(14) . . . . ?
N1 C2 N2 C3 179.64(16) . . . . ?
N3 C2 N2 C3 -0.53(17) . . . . ?
N1 C2 N2 C5 -0.8(3) . . . . ?
N3 C2 N2 C5 179.02(14) . . . . ?
C6 C5 N2 C3 -101.81(19) . . . . ?
C10 C5 N2 C3 73.6(2) . . . . ?
C6 C5 N2 C2 78.7(2) . . . . ?
C10 C5 N2 C2 -105.89(19) . . . . ?
C3 C4 N3 C2 -0.74(19) . . . . ?
C3 C4 N3 C17 177.76(14) . . . . ?
N1 C2 N3 C4 -179.41(17) . . . . ?
N2 C2 N3 C4 0.76(17) . . . . ?
N1 C2 N3 C17 2.2(3) . . . . ?
N2 C2 N3 C17 -177.67(14) . . . . ?
C22 C17 N3 C4 81.4(2) . . . . ?
C18 C17 N3 C4 -94.02(19) . . . . ?
C22 C17 N3 C2 -100.36(19) . . . . ?
C18 C17 N3 C2 84.2(2) . . . . ?
N5 C50 N4 Na1 156.16(14) . . . . ?
N6 C50 N4 Na1 -22.2(3) . . . . ?
N4 C50 N5 C51 -179.04(17) . . . . ?
N6 C50 N5 C51 -0.45(17) . . . . ?
N4 C50 N5 C53 -1.6(3) . . . . ?
N6 C50 N5 C53 176.96(14) . . . . ?
C52 C51 N5 C50 0.11(19) . . . . ?
C52 C51 N5 C53 -177.30(15) . . . . ?
C54 C53 N5 C50 -79.1(2) . . . . ?
C58 C53 N5 C50 102.5(2) . . . . ?
C54 C53 N5 C51 97.9(2) . . . . ?
C58 C53 N5 C51 -80.5(2) . . . . ?
N4 C50 N6 C52 179.30(16) . . . . ?
N5 C50 N6 C52 0.62(17) . . . . ?
N4 C50 N6 C65 -6.0(3) . . . . ?
N5 C50 N6 C65 175.36(15) . . . . ?
C51 C52 N6 C50 -0.57(19) . . . . ?
C51 C52 N6 C65 -175.58(15) . . . . ?
C66 C65 N6 C50 -98.4(2) . . . . ?
C70 C65 N6 C50 85.6(2) . . . . ?
C66 C65 N6 C52 75.7(2) . . . . ?
C70 C65 N6 C52 -100.28(19) . . . . ?
O1 C1 Si1 Si2 177.41(10) . . . . ?
Al1 C1 Si1 Si2 164.54(3) . . . . ?
Na1 C1 Si1 Si2 -161.51(14) . . . . ?
O1 C1 Si1 Al1 12.86(10) . . . . ?
Na1 C1 Si1 Al1 33.95(15) . . . . ?
C2 N1 Al1 O1 6.5(4) . . . . ?
C2 N1 Al1 Si3 -122.9(4) . . . . ?
C2 N1 Al1 C1 43.1(4) . . . . ?
C2 N1 Al1 Si1 94.2(4) . . . . ?
Si1 C1 O1 Al1 -16.83(13) . . . . ?
Na1 C1 O1 Al1 -178.83(12) . . . . ?
Si1 C1 O1 Na1 162.00(8) . . . . ?
Al1 C1 O1 Na1 178.83(12) . . . . ?
N1 Al1 O1 C1 129.23(10) . . . . ?
Si3 Al1 O1 C1 -104.95(9) . . . . ?
Si1 Al1 O1 C1 11.15(9) . . . . ?
N1 Al1 O1 Na1 -49.17(12) . . . . ?
Si3 Al1 O1 Na1 76.65(11) . . . . ?
C1 Al1 O1 Na1 -178.40(17) . . . . ?
Si1 Al1 O1 Na1 -167.25(11) . . . . ?
C55 C54 C59 C61 95.6(4) . . . . ?
C53 C54 C59 C61 -86.1(4) . . . . ?
C55 C54 C59 C60 -24.5(5) . . . . ?
C53 C54 C59 C60 153.7(3) . . . . ?
C55 C54 C59D C61D 47.2(11) . . . . ?
C53 C54 C59D C61D -122.4(8) . . . . ?
C55 C54 C59D C60D -72.9(8) . . . . ?
C53 C54 C59D C60D 117.5(7) . . . . ?
####################################################################### 
# 
# 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_LudMo13_0m
_database_code_depnum_ccdc_archive 'CCDC 2499950'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        5
_chemical_name_common            ?
_chemical_formula_sum            'C65 H110 Al N3 Na O3 Si3'
_chemical_formula_moiety         ?
_chemical_formula_weight         1115.79
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4662(11)
_cell_length_b                   15.2603(14)
_cell_length_c                   18.1791(16)
_cell_angle_alpha                91.518(3)
_cell_angle_beta                 92.963(3)
_cell_angle_gamma                115.278(3)
_cell_volume                     3368.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9285
_cell_measurement_theta_min      2.6225
_cell_measurement_theta_max      25.6485
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.474
_exptl_crystal_size_min          0.287
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.963
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      8s per frame
dx                   46mm

2759 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            147796
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         25.671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12671
_reflns_number_gt                12141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.1983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12671
_refine_ls_number_parameters     748
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.72913(2) 0.47368(2) 0.20527(2) 0.01401(8) Uani 1 1 d . . . . .
Si2 Si 0.88674(2) 0.61393(2) 0.17191(2) 0.01449(8) Uani 1 1 d . . . . .
Si3 Si 0.73402(2) 0.29408(2) 0.39249(2) 0.01381(8) Uani 1 1 d . . . . .
Al1 Al 0.64052(3) 0.32304(2) 0.27924(2) 0.01154(8) Uani 1 1 d . . . . .
Na1 Na 0.39154(4) 0.27132(3) 0.28647(3) 0.01954(11) Uani 1 1 d . . . . .
O1 O 0.56326(6) 0.39409(5) 0.29174(4) 0.01465(16) Uani 1 1 d . . . . .
O2 O 0.34232(7) 0.31436(6) 0.40621(5) 0.02312(19) Uani 1 1 d . . . . .
O3 O 0.27540(8) 0.35237(7) 0.26925(5) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.52851(7) 0.20750(7) 0.24433(5) 0.01364(18) Uani 1 1 d . . . . .
N2 N 0.54527(8) 0.07055(7) 0.18139(5) 0.01465(19) Uani 1 1 d . . . . .
N3 N 0.38534(8) 0.04702(7) 0.22250(6) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.63083(9) 0.49385(8) 0.27336(6) 0.0139(2) Uani 1 1 d . . . . .
H1A H 0.678129 0.526504 0.319186 0.017 Uiso 1 1 calc R U . . .
C2 C 0.56133(9) 0.54866(8) 0.25764(6) 0.0149(2) Uani 1 1 d . . . . .
C3 C 0.56916(9) 0.62345(8) 0.30849(7) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.50938(10) 0.67726(8) 0.29398(7) 0.0219(2) Uani 1 1 d . . . . .
H4 H 0.516340 0.727738 0.328491 0.026 Uiso 1 1 calc R U . . .
C5 C 0.44000(10) 0.65926(9) 0.23061(8) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.42939(10) 0.58363(9) 0.18232(7) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.381188 0.569399 0.139139 0.027 Uiso 1 1 calc R U . . .
C7 C 0.48726(9) 0.52739(8) 0.19494(6) 0.0178(2) Uani 1 1 d . . . . .
C8 C 0.63679(10) 0.64606(9) 0.38157(7) 0.0220(2) Uani 1 1 d . . . . .
H8A H 0.715119 0.671917 0.372636 0.033 Uiso 1 1 calc R U . . .
H8B H 0.615557 0.586599 0.408454 0.033 Uiso 1 1 calc R U . . .
H8C H 0.623423 0.694292 0.410884 0.033 Uiso 1 1 calc R U . . .
C9 C 0.37636(12) 0.71910(10) 0.21672(10) 0.0361(3) Uani 1 1 d . . . . .
H9A H 0.362684 0.721241 0.163469 0.054 Uiso 1 1 calc R U . . .
H9B H 0.419221 0.785193 0.238096 0.054 Uiso 1 1 calc R U . . .
H9C H 0.305962 0.689605 0.239588 0.054 Uiso 1 1 calc R U . . .
C10 C 0.46436(10) 0.44423(9) 0.13963(7) 0.0218(2) Uani 1 1 d . . . . .
H10A H 0.386186 0.414784 0.122655 0.033 Uiso 1 1 calc R U . . .
H10B H 0.482931 0.395452 0.162916 0.033 Uiso 1 1 calc R U . . .
H10C H 0.509101 0.468496 0.097453 0.033 Uiso 1 1 calc R U . . .
C11 C 0.49366(9) 0.12060(8) 0.21908(6) 0.0135(2) Uani 1 1 d . . . . .
C12 C 0.47039(10) -0.02602(8) 0.16399(6) 0.0177(2) Uani 1 1 d . . . . .
H12 H 0.486139 -0.073494 0.138844 0.021 Uiso 1 1 calc R U . . .
C13 C 0.37357(10) -0.04021(8) 0.18851(7) 0.0199(2) Uani 1 1 d . . . . .
H13 H 0.308220 -0.099122 0.183737 0.024 Uiso 1 1 calc R U . . .
C14 C 0.65385(9) 0.10950(8) 0.15561(6) 0.0173(2) Uani 1 1 d . . . . .
C15 C 0.68251(11) 0.18118(8) 0.10297(6) 0.0214(2) Uani 1 1 d . . . . .
C16 C 0.78863(12) 0.21634(10) 0.07906(8) 0.0305(3) Uani 1 1 d . . . . .
H16 H 0.811332 0.266741 0.045421 0.037 Uiso 1 1 calc R U . . .
C17 C 0.86200(12) 0.17953(11) 0.10318(9) 0.0352(3) Uani 1 1 d . . . . .
H17 H 0.934462 0.205710 0.086898 0.042 Uiso 1 1 calc R U . . .
C18 C 0.82976(11) 0.10510(10) 0.15068(8) 0.0301(3) Uani 1 1 d . . . . .
H18 H 0.879377 0.078367 0.165172 0.036 Uiso 1 1 calc R U . . .
C19 C 0.72528(10) 0.06819(9) 0.17798(7) 0.0208(2) Uani 1 1 d . . . . .
C20 C 0.59745(11) 0.21130(9) 0.06824(6) 0.0229(3) Uani 1 1 d . . . . .
H20 H 0.560643 0.228968 0.108674 0.027 Uiso 1 1 calc R U . . .
C21 C 0.50952(13) 0.12569(10) 0.02076(7) 0.0307(3) Uani 1 1 d . . . . .
H21A H 0.458077 0.146880 -0.004420 0.046 Uiso 1 1 calc R U . . .
H21B H 0.469251 0.072739 0.052403 0.046 Uiso 1 1 calc R U . . .
H21C H 0.545212 0.102914 -0.015934 0.046 Uiso 1 1 calc R U . . .
C22 C 0.64601(14) 0.29788(10) 0.01938(8) 0.0351(3) Uani 1 1 d . . . . .
H22A H 0.674888 0.279271 -0.023740 0.053 Uiso 1 1 calc R U . . .
H22B H 0.705746 0.352088 0.047558 0.053 Uiso 1 1 calc R U . . .
H22C H 0.588467 0.317665 0.003073 0.053 Uiso 1 1 calc R U . . .
C23 C 0.69216(10) -0.01856(9) 0.22642(7) 0.0223(2) Uani 1 1 d . . . . .
H23 H 0.619558 -0.030793 0.245933 0.027 Uiso 1 1 calc R U . . .
C24 C 0.77505(12) -0.00225(11) 0.29204(8) 0.0338(3) Uani 1 1 d . . . . .
H24A H 0.845076 0.004183 0.274046 0.051 Uiso 1 1 calc R U . . .
H24B H 0.746443 -0.057618 0.323518 0.051 Uiso 1 1 calc R U . . .
H24C H 0.786730 0.057150 0.320578 0.051 Uiso 1 1 calc R U . . .
C25 C 0.67830(12) -0.10947(10) 0.18010(8) 0.0287(3) Uani 1 1 d . . . . .
H25A H 0.623544 -0.121552 0.138815 0.043 Uiso 1 1 calc R U . . .
H25B H 0.653572 -0.165537 0.211029 0.043 Uiso 1 1 calc R U . . .
H25C H 0.748947 -0.099219 0.160981 0.043 Uiso 1 1 calc R U . . .
C26 C 0.29392(9) 0.06157(8) 0.24628(7) 0.0174(2) Uani 1 1 d D . . . .
C27 C 0.22438(10) 0.07683(8) 0.19268(7) 0.0217(2) Uani 1 1 d D . . . .
C28 C 0.13238(11) 0.08620(10) 0.21697(8) 0.0275(3) Uani 1 1 d D . . . .
H28 H 0.084499 0.097651 0.182356 0.033 Uiso 1 1 calc R U . . .
C29 C 0.10992(10) 0.07911(10) 0.29034(8) 0.0278(3) Uani 1 1 d . . . . .
H29 H 0.046846 0.085542 0.305623 0.033 Uiso 1 1 calc R U . . .
C30 C 0.17884(10) 0.06263(9) 0.34201(7) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.161900 0.057198 0.392257 0.028 Uiso 1 1 calc R U . . .
C31 C 0.27246(9) 0.05397(8) 0.32115(7) 0.0187(2) Uani 1 1 d . . . . .
C35 C 0.34754(10) 0.03299(9) 0.37613(7) 0.0222(2) Uani 1 1 d . . . . .
H35 H 0.423373 0.062316 0.358281 0.027 Uiso 1 1 calc R U . . .
C36 C 0.31155(14) -0.07671(11) 0.37909(9) 0.0385(4) Uani 1 1 d . . . . .
H36A H 0.310026 -0.104244 0.329494 0.058 Uiso 1 1 calc R U . . .
H36B H 0.237901 -0.107308 0.397473 0.058 Uiso 1 1 calc R U . . .
H36C H 0.363739 -0.088643 0.412183 0.058 Uiso 1 1 calc R U . . .
C37 C 0.35381(11) 0.07711(11) 0.45351(7) 0.0293(3) Uani 1 1 d . . . . .
H37A H 0.374981 0.146842 0.451073 0.044 Uiso 1 1 calc R U . . .
H37B H 0.408747 0.066940 0.485121 0.044 Uiso 1 1 calc R U . . .
H37C H 0.281727 0.045878 0.474040 0.044 Uiso 1 1 calc R U . . .
C38 C 0.83863(10) 0.66277(9) 0.08490(7) 0.0210(2) Uani 1 1 d . . . . .
C39 C 0.81734(11) 0.59398(10) 0.01634(7) 0.0276(3) Uani 1 1 d . . . . .
H39A H 0.785089 0.615785 -0.024753 0.041 Uiso 1 1 calc R U . . .
H39B H 0.766359 0.527987 0.027400 0.041 Uiso 1 1 calc R U . . .
H39C H 0.887025 0.594404 0.002759 0.041 Uiso 1 1 calc R U . . .
C40 C 0.72859(10) 0.66803(9) 0.09617(8) 0.0259(3) Uani 1 1 d . . . . .
H40A H 0.703113 0.687528 0.050698 0.039 Uiso 1 1 calc R U . . .
H40B H 0.739111 0.715732 0.136496 0.039 Uiso 1 1 calc R U . . .
H40C H 0.673598 0.604173 0.108468 0.039 Uiso 1 1 calc R U . . .
C41 C 0.92268(11) 0.76432(10) 0.06580(8) 0.0291(3) Uani 1 1 d . . . . .
H41A H 0.993932 0.763215 0.059270 0.044 Uiso 1 1 calc R U . . .
H41B H 0.930898 0.811564 0.105947 0.044 Uiso 1 1 calc R U . . .
H41C H 0.896673 0.782750 0.020036 0.044 Uiso 1 1 calc R U . . .
C42 C 0.94397(10) 0.71443(8) 0.25148(7) 0.0202(2) Uani 1 1 d . . . . .
C43 C 0.86874(11) 0.76670(9) 0.25776(8) 0.0274(3) Uani 1 1 d . . . . .
H43A H 0.875228 0.805961 0.214917 0.041 Uiso 1 1 calc R U . . .
H43B H 0.890893 0.808848 0.302951 0.041 Uiso 1 1 calc R U . . .
H43C H 0.792224 0.718526 0.259416 0.041 Uiso 1 1 calc R U . . .
C44 C 1.06138(11) 0.79265(9) 0.24199(8) 0.0281(3) Uani 1 1 d . . . . .
H44A H 1.113130 0.762957 0.244235 0.042 Uiso 1 1 calc R U . . .
H44B H 1.082308 0.843427 0.281566 0.042 Uiso 1 1 calc R U . . .
H44C H 1.063253 0.821240 0.194149 0.042 Uiso 1 1 calc R U . . .
C45 C 0.94551(11) 0.66917(9) 0.32614(7) 0.0241(3) Uani 1 1 d . . . . .
H45A H 0.871455 0.619826 0.333935 0.036 Uiso 1 1 calc R U . . .
H45B H 0.969239 0.719895 0.365954 0.036 Uiso 1 1 calc R U . . .
H45C H 0.996797 0.639011 0.325972 0.036 Uiso 1 1 calc R U . . .
C46 C 0.99795(10) 0.56988(9) 0.14696(7) 0.0199(2) Uani 1 1 d . . . . .
C47 C 1.05601(10) 0.55475(10) 0.21714(7) 0.0250(3) Uani 1 1 d . . . . .
H47A H 1.105366 0.525738 0.203641 0.038 Uiso 1 1 calc R U . . .
H47B H 1.000895 0.511412 0.248612 0.038 Uiso 1 1 calc R U . . .
H47C H 1.098814 0.617451 0.243939 0.038 Uiso 1 1 calc R U . . .
C48 C 0.94195(11) 0.46983(9) 0.10531(7) 0.0254(3) Uani 1 1 d . . . . .
H48A H 0.907662 0.475859 0.058008 0.038 Uiso 1 1 calc R U . . .
H48B H 0.885454 0.424471 0.134934 0.038 Uiso 1 1 calc R U . . .
H48C H 0.997085 0.445458 0.096455 0.038 Uiso 1 1 calc R U . . .
C49 C 1.08709(10) 0.63888(10) 0.09936(7) 0.0266(3) Uani 1 1 d . . . . .
H49A H 1.140385 0.612498 0.090190 0.040 Uiso 1 1 calc R U . . .
H49B H 1.124974 0.702773 0.125365 0.040 Uiso 1 1 calc R U . . .
H49C H 1.052602 0.645235 0.052246 0.040 Uiso 1 1 calc R U . . .
C50 C 0.66483(11) 0.15928(9) 0.40920(7) 0.0237(3) Uani 1 1 d . . . . .
H50A H 0.588364 0.140950 0.420575 0.036 Uiso 1 1 calc R U . . .
H50B H 0.704312 0.145489 0.450773 0.036 Uiso 1 1 calc R U . . .
H50C H 0.666170 0.121932 0.364876 0.036 Uiso 1 1 calc R U . . .
C51 C 0.72031(10) 0.35993(9) 0.48131(6) 0.0196(2) Uani 1 1 d . . . . .
C52 C 0.59781(12) 0.31893(12) 0.49572(8) 0.0357(3) Uani 1 1 d . . . . .
H52A H 0.556243 0.325896 0.452187 0.054 Uiso 1 1 calc R U . . .
H52B H 0.588212 0.354596 0.538305 0.054 Uiso 1 1 calc R U . . .
H52C H 0.570717 0.250099 0.505872 0.054 Uiso 1 1 calc R U . . .
C53 C 0.76125(12) 0.46924(9) 0.47159(7) 0.0255(3) Uani 1 1 d . . . . .
H53A H 0.838712 0.496977 0.460172 0.038 Uiso 1 1 calc R U . . .
H53B H 0.753971 0.500879 0.517287 0.038 Uiso 1 1 calc R U . . .
H53C H 0.717177 0.479631 0.431101 0.038 Uiso 1 1 calc R U . . .
C54 C 0.78213(12) 0.34544(10) 0.54996(7) 0.0276(3) Uani 1 1 d . . . . .
H54A H 0.758528 0.275881 0.555825 0.041 Uiso 1 1 calc R U . . .
H54B H 0.765766 0.374495 0.593697 0.041 Uiso 1 1 calc R U . . .
H54C H 0.861509 0.376690 0.544106 0.041 Uiso 1 1 calc R U . . .
C55 C 0.88568(9) 0.32166(8) 0.37829(7) 0.0188(2) Uani 1 1 d . . . . .
C56 C 0.88836(11) 0.28932(10) 0.29802(8) 0.0278(3) Uani 1 1 d . . . . .
H56A H 0.869285 0.330097 0.264706 0.042 Uiso 1 1 calc R U . . .
H56B H 0.835138 0.221397 0.288708 0.042 Uiso 1 1 calc R U . . .
H56C H 0.962381 0.295818 0.289398 0.042 Uiso 1 1 calc R U . . .
C57 C 0.96237(10) 0.42986(9) 0.38952(7) 0.0235(3) Uani 1 1 d . . . . .
H57A H 1.035031 0.441894 0.373061 0.035 Uiso 1 1 calc R U . . .
H57B H 0.969410 0.449845 0.441933 0.035 Uiso 1 1 calc R U . . .
H57C H 0.931810 0.467167 0.360768 0.035 Uiso 1 1 calc R U . . .
C58 C 0.93079(12) 0.26616(11) 0.42888(9) 0.0332(3) Uani 1 1 d . . . . .
H58A H 0.885043 0.196269 0.420611 0.050 Uiso 1 1 calc R U . . .
H58B H 0.929492 0.285681 0.480480 0.050 Uiso 1 1 calc R U . . .
H58C H 1.006646 0.281081 0.417850 0.050 Uiso 1 1 calc R U . . .
C59 C 0.24032(10) 0.27330(9) 0.44040(7) 0.0251(3) Uani 1 1 d . . . . .
H59A H 0.179243 0.256348 0.402852 0.038 Uiso 1 1 calc R U . . .
H59B H 0.237997 0.320597 0.476991 0.038 Uiso 1 1 calc R U . . .
H59C H 0.233737 0.214766 0.464838 0.038 Uiso 1 1 calc R U . . .
C60 C 0.37156(11) 0.41198(9) 0.38655(8) 0.0258(3) Uani 1 1 d . . . . .
H60A H 0.445504 0.438416 0.367115 0.031 Uiso 1 1 calc R U . . .
H60B H 0.375651 0.452027 0.431356 0.031 Uiso 1 1 calc R U . . .
C61 C 0.29087(12) 0.41984(10) 0.32962(8) 0.0287(3) Uani 1 1 d . . . . .
H61A H 0.219810 0.404869 0.351289 0.034 Uiso 1 1 calc R U . . .
H61B H 0.319671 0.486635 0.312343 0.034 Uiso 1 1 calc R U . . .
C62 C 0.19607(12) 0.35218(12) 0.21435(9) 0.0345(3) Uani 1 1 d . . . . .
H62A H 0.221200 0.416854 0.194809 0.052 Uiso 1 1 calc R U . . .
H62B H 0.125528 0.335008 0.236177 0.052 Uiso 1 1 calc R U . . .
H62C H 0.186844 0.304569 0.174246 0.052 Uiso 1 1 calc R U . . .
C63 C 1.07902(11) 0.06365(9) 0.55165(7) 0.0247(3) Uani 1 1 d . . . . .
H63 H 1.133234 0.107131 0.587048 0.030 Uiso 1 1 calc R U . . .
C64 C 1.07251(11) -0.02837(10) 0.53738(7) 0.0251(3) Uani 1 1 d . . . . .
H64 H 1.122356 -0.047838 0.563086 0.030 Uiso 1 1 calc R U . . .
C65 C 0.99361(11) -0.09216(9) 0.48576(7) 0.0252(3) Uani 1 1 d . . . . .
H65 H 0.989373 -0.155194 0.476090 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2429(4) 0.0812(3) 0.1100(2) 0.0227(9) Uani 0.617(9) 1 d D U P A 1
H32 H 0.292294 0.049044 0.100361 0.027 Uiso 0.617(9) 1 calc R U P A 1
C33 C 0.3029(4) 0.1873(2) 0.0905(3) 0.0286(8) Uani 0.617(9) 1 d D U P A 1
H33A H 0.315290 0.190259 0.037817 0.043 Uiso 0.617(9) 1 calc R U P A 1
H33B H 0.373873 0.218036 0.119386 0.043 Uiso 0.617(9) 1 calc R U P A 1
H33C H 0.258023 0.221658 0.101917 0.043 Uiso 0.617(9) 1 calc R U P A 1
C34 C 0.1376(3) 0.0298(3) 0.05882(17) 0.0450(10) Uani 0.617(9) 1 d D U P A 1
H34A H 0.157209 0.030705 0.007596 0.068 Uiso 0.617(9) 1 calc R U P A 1
H34B H 0.090294 0.063431 0.063886 0.068 Uiso 0.617(9) 1 calc R U P A 1
H34C H 0.098101 -0.037593 0.072397 0.068 Uiso 0.617(9) 1 calc R U P A 1
C32D C 0.2561(7) 0.0848(4) 0.1140(4) 0.0275(16) Uani 0.383(9) 1 d D U P A 2
H32D H 0.329646 0.083643 0.112538 0.033 Uiso 0.383(9) 1 calc R U P A 2
C33D C 0.2629(8) 0.1783(5) 0.0816(5) 0.0354(15) Uani 0.383(9) 1 d D U P A 2
H33D H 0.289435 0.183175 0.032054 0.053 Uiso 0.383(9) 1 calc R U P A 2
H33E H 0.313824 0.234171 0.113212 0.053 Uiso 0.383(9) 1 calc R U P A 2
H33F H 0.189675 0.177670 0.078851 0.053 Uiso 0.383(9) 1 calc R U P A 2
C34D C 0.1704(5) -0.0038(4) 0.0688(3) 0.0398(16) Uani 0.383(9) 1 d D U P A 2
H34D H 0.190295 -0.001161 0.017516 0.060 Uiso 0.383(9) 1 calc R U P A 2
H34E H 0.097762 -0.003795 0.070384 0.060 Uiso 0.383(9) 1 calc R U P A 2
H34F H 0.168279 -0.063183 0.089476 0.060 Uiso 0.383(9) 1 calc R U P A 2
H1 H 0.6741(13) 0.4506(11) 0.1360(8) 0.026(4) Uiso 1 1 d . . . . .


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 C1 1.9690(11) . ?
Si1 Si2 2.4032(4) . ?
Si1 Al1 2.5502(5) . ?
Si1 H1 1.385(15) . ?
Si2 C42 1.9484(12) . ?
Si2 C46 1.9530(12) . ?
Si2 C38 1.9612(12) . ?
Si3 C50 1.9020(12) . ?
Si3 C55 1.9342(12) . ?
Si3 C51 1.9377(12) . ?
Si3 Al1 2.5048(4) . ?
Al1 O1 1.8125(8) . ?
Al1 N1 1.8323(10) . ?
Al1 Na1 3.1101(6) . ?
Na1 O1 2.2658(9) . ?
Na1 O3 2.3865(10) . ?
Na1 O2 2.4605(10) . ?
Na1 N1 2.5647(10) . ?
Na1 C60 2.8857(13) . ?
Na1 C26 2.9480(12) . ?
Na1 C31 3.1054(12) . ?
O1 C1 1.4603(13) . ?
O2 C59 1.4281(15) . ?
O2 C60 1.4296(15) . ?
O3 C62 1.4228(17) . ?
O3 C61 1.4287(17) . ?
N1 C11 1.2664(15) . ?
N2 C12 1.4006(14) . ?
N2 C11 1.4178(14) . ?
N2 C14 1.4332(15) . ?
N3 C13 1.3946(15) . ?
N3 C11 1.4165(14) . ?
N3 C26 1.4267(15) . ?
C1 C2 1.5200(14) . ?
C1 H1A 1.0000 . ?
C2 C7 1.4093(16) . ?
C2 C3 1.4139(16) . ?
C3 C4 1.3950(16) . ?
C3 C8 1.5152(17) . ?
C4 C5 1.3885(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3841(19) . ?
C5 C9 1.5134(17) . ?
C6 C7 1.3999(16) . ?
C6 H6 0.9500 . ?
C7 C10 1.5108(17) . ?
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 . ?
C12 C13 1.3303(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.4069(17) . ?
C14 C15 1.4121(17) . ?
C15 C16 1.3932(18) . ?
C15 C20 1.5205(18) . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3975(18) . ?
C18 H18 0.9500 . ?
C19 C23 1.5248(17) . ?
C20 C22 1.5319(17) . ?
C20 C21 1.5386(18) . ?
C20 H20 1.0000 . ?
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 C24 1.5297(17) . ?
C23 C25 1.5393(17) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.4034(17) . ?
C26 C27 1.4088(17) . ?
C27 C28 1.3981(19) . ?
C27 C32D 1.506(8) . ?
C27 C32 1.535(4) . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3887(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.3928(17) . ?
C30 H30 0.9500 . ?
C31 C35 1.5208(16) . ?
C35 C37 1.5259(18) . ?
C35 C36 1.5345(18) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.5408(16) . ?
C38 C39 1.5410(18) . ?
C38 C40 1.5414(17) . ?
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 C43 1.5404(17) . ?
C42 C45 1.5423(17) . ?
C42 C44 1.5432(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.5358(17) . ?
C46 C48 1.5394(17) . ?
C46 C49 1.5410(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.5340(18) . ?
C51 C53 1.5356(17) . ?
C51 C54 1.5375(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.5292(16) . ?
C55 C58 1.5346(17) . ?
C55 C56 1.5352(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.506(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.3852(19) 2_756 ?
C63 C64 1.3856(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.3865(19) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C32 C33 1.531(3) . ?
C32 C34 1.539(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32D C33D 1.526(4) . ?
C32D C34D 1.533(4) . ?
C32D H32D 1.0000 . ?
C33D H33D 0.9800 . ?
C33D H33E 0.9800 . ?
C33D H33F 0.9800 . ?
C34D H34D 0.9800 . ?
C34D H34E 0.9800 . ?
C34D H34F 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 Si1 Si2 117.89(3) . . ?
C1 Si1 Al1 71.10(3) . . ?
Si2 Si1 Al1 151.622(17) . . ?
C1 Si1 H1 107.2(6) . . ?
Si2 Si1 H1 96.6(6) . . ?
Al1 Si1 H1 106.4(6) . . ?
C42 Si2 C46 110.66(5) . . ?
C42 Si2 C38 110.18(5) . . ?
C46 Si2 C38 110.29(5) . . ?
C42 Si2 Si1 112.01(4) . . ?
C46 Si2 Si1 106.93(4) . . ?
C38 Si2 Si1 106.66(4) . . ?
C50 Si3 C55 104.93(5) . . ?
C50 Si3 C51 105.85(6) . . ?
C55 Si3 C51 111.90(5) . . ?
C50 Si3 Al1 108.19(4) . . ?
C55 Si3 Al1 111.64(4) . . ?
C51 Si3 Al1 113.70(4) . . ?
O1 Al1 N1 99.69(4) . . ?
O1 Al1 Si3 117.00(3) . . ?
N1 Al1 Si3 108.72(3) . . ?
O1 Al1 Si1 72.98(3) . . ?
N1 Al1 Si1 125.46(3) . . ?
Si3 Al1 Si1 122.938(16) . . ?
O1 Al1 Na1 46.05(3) . . ?
N1 Al1 Na1 55.52(3) . . ?
Si3 Al1 Na1 116.019(16) . . ?
Si1 Al1 Na1 108.950(15) . . ?
O1 Na1 O3 103.27(3) . . ?
O1 Na1 O2 95.95(3) . . ?
O3 Na1 O2 69.51(3) . . ?
O1 Na1 N1 70.12(3) . . ?
O3 Na1 N1 153.73(4) . . ?
O2 Na1 N1 135.32(3) . . ?
O1 Na1 C60 78.02(3) . . ?
O3 Na1 C60 52.60(4) . . ?
O2 Na1 C60 29.68(3) . . ?
N1 Na1 C60 142.57(4) . . ?
O1 Na1 C26 135.41(3) . . ?
O3 Na1 C26 117.06(4) . . ?
O2 Na1 C26 114.76(3) . . ?
N1 Na1 C26 65.29(3) . . ?
C60 Na1 C26 141.96(4) . . ?
O1 Na1 C31 140.05(3) . . ?
O3 Na1 C31 115.43(4) . . ?
O2 Na1 C31 88.88(3) . . ?
N1 Na1 C31 78.70(3) . . ?
C60 Na1 C31 117.72(4) . . ?
C26 Na1 C31 26.65(3) . . ?
O1 Na1 Al1 35.17(2) . . ?
O3 Na1 Al1 136.86(3) . . ?
O2 Na1 Al1 114.16(3) . . ?
N1 Na1 Al1 36.08(2) . . ?
C60 Na1 Al1 108.03(3) . . ?
C26 Na1 Al1 100.62(3) . . ?
C31 Na1 Al1 107.68(3) . . ?
C1 O1 Al1 108.84(6) . . ?
C1 O1 Na1 145.94(6) . . ?
Al1 O1 Na1 98.78(4) . . ?
C59 O2 C60 112.64(9) . . ?
C59 O2 Na1 130.05(8) . . ?
C60 O2 Na1 91.87(7) . . ?
C62 O3 C61 111.71(10) . . ?
C62 O3 Na1 136.84(9) . . ?
C61 O3 Na1 111.44(8) . . ?
C11 N1 Al1 151.28(8) . . ?
C11 N1 Na1 119.79(7) . . ?
Al1 N1 Na1 88.40(4) . . ?
C12 N2 C11 110.41(9) . . ?
C12 N2 C14 121.20(9) . . ?
C11 N2 C14 128.09(9) . . ?
C13 N3 C11 111.38(9) . . ?
C13 N3 C26 122.51(9) . . ?
C11 N3 C26 125.39(9) . . ?
O1 C1 C2 111.59(8) . . ?
O1 C1 Si1 100.76(6) . . ?
C2 C1 Si1 125.87(8) . . ?
O1 C1 H1A 105.7 . . ?
C2 C1 H1A 105.7 . . ?
Si1 C1 H1A 105.7 . . ?
C7 C2 C3 117.90(10) . . ?
C7 C2 C1 123.01(10) . . ?
C3 C2 C1 119.08(10) . . ?
C4 C3 C2 120.18(11) . . ?
C4 C3 C8 117.00(10) . . ?
C2 C3 C8 122.76(10) . . ?
C5 C4 C3 121.98(11) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 117.66(11) . . ?
C6 C5 C9 121.79(12) . . ?
C4 C5 C9 120.53(12) . . ?
C5 C6 C7 122.24(11) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 119.91(11) . . ?
C6 C7 C10 116.89(11) . . ?
C2 C7 C10 123.19(10) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N3 125.80(10) . . ?
N1 C11 N2 132.29(10) . . ?
N3 C11 N2 101.90(9) . . ?
C13 C12 N2 108.68(10) . . ?
C13 C12 H12 125.7 . . ?
N2 C12 H12 125.7 . . ?
C12 C13 N3 107.63(10) . . ?
C12 C13 H13 126.2 . . ?
N3 C13 H13 126.2 . . ?
C19 C14 C15 121.60(11) . . ?
C19 C14 N2 118.73(10) . . ?
C15 C14 N2 119.36(10) . . ?
C16 C15 C14 117.36(12) . . ?
C16 C15 C20 121.24(11) . . ?
C14 C15 C20 121.13(11) . . ?
C17 C16 C15 121.61(13) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.98(12) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.12(13) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 118.05(12) . . ?
C18 C19 C23 118.40(11) . . ?
C14 C19 C23 123.43(11) . . ?
C15 C20 C22 113.77(12) . . ?
C15 C20 C21 109.82(10) . . ?
C22 C20 C21 107.96(11) . . ?
C15 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 113.08(11) . . ?
C19 C23 C25 109.94(10) . . ?
C24 C23 C25 109.02(10) . . ?
C19 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 122.44(11) . . ?
C31 C26 N3 119.02(10) . . ?
C27 C26 N3 118.41(11) . . ?
C31 C26 Na1 82.94(7) . . ?
C27 C26 Na1 88.19(7) . . ?
N3 C26 Na1 102.95(7) . . ?
C28 C27 C26 117.30(12) . . ?
C28 C27 C32D 124.8(4) . . ?
C26 C27 C32D 117.9(4) . . ?
C28 C27 C32 119.0(2) . . ?
C26 C27 C32 123.7(2) . . ?
C29 C28 C27 121.16(12) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.49(12) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.87(12) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 117.74(11) . . ?
C30 C31 C35 121.99(11) . . ?
C26 C31 C35 120.22(11) . . ?
C30 C31 Na1 93.06(7) . . ?
C26 C31 Na1 70.41(6) . . ?
C35 C31 Na1 107.58(7) . . ?
C31 C35 C37 113.17(11) . . ?
C31 C35 C36 110.66(10) . . ?
C37 C35 C36 109.88(11) . . ?
C31 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C39 107.45(10) . . ?
C41 C38 C40 107.86(10) . . ?
C39 C38 C40 105.96(10) . . ?
C41 C38 Si2 113.23(9) . . ?
C39 C38 Si2 111.16(8) . . ?
C40 C38 Si2 110.83(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C45 106.59(10) . . ?
C43 C42 C44 107.38(10) . . ?
C45 C42 C44 107.79(10) . . ?
C43 C42 Si2 110.37(8) . . ?
C45 C42 Si2 110.43(8) . . ?
C44 C42 Si2 113.96(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 105.72(10) . . ?
C47 C46 C49 107.89(10) . . ?
C48 C46 C49 108.09(10) . . ?
C47 C46 Si2 110.67(8) . . ?
C48 C46 Si2 109.62(8) . . ?
C49 C46 Si2 114.46(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 107.65(11) . . ?
C52 C51 C54 107.88(11) . . ?
C53 C51 C54 108.67(10) . . ?
C52 C51 Si3 107.97(8) . . ?
C53 C51 Si3 111.07(8) . . ?
C54 C51 Si3 113.40(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C58 108.11(10) . . ?
C57 C55 C56 108.35(10) . . ?
C58 C55 C56 108.25(11) . . ?
C57 C55 Si3 112.40(8) . . ?
C58 C55 Si3 113.24(9) . . ?
C56 C55 Si3 106.31(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 H59A 109.5 . . ?
O2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 C60 C61 112.81(11) . . ?
O2 C60 Na1 58.45(6) . . ?
C61 C60 Na1 87.59(8) . . ?
O2 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
Na1 C60 H60A 69.3 . . ?
O2 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
Na1 C60 H60B 162.8 . . ?
H60A C60 H60B 107.8 . . ?
O3 C61 C60 108.26(10) . . ?
O3 C61 H61A 110.0 . . ?
C60 C61 H61A 110.0 . . ?
O3 C61 H61B 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
O3 C62 H62A 109.5 . . ?
O3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 119.92(12) 2_756 . ?
C65 C63 H63 120.0 2_756 . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.33(12) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C63 C65 C64 119.75(12) 2_756 . ?
C63 C65 H65 120.1 2_756 . ?
C64 C65 H65 120.1 . . ?
C33 C32 C27 109.4(3) . . ?
C33 C32 C34 109.6(3) . . ?
C27 C32 C34 114.7(3) . . ?
C33 C32 H32 107.6 . . ?
C27 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C32D C33D 112.1(7) . . ?
C27 C32D C34D 107.9(5) . . ?
C33D C32D C34D 110.4(4) . . ?
C27 C32D H32D 108.8 . . ?
C33D C32D H32D 108.8 . . ?
C34D C32D H32D 108.8 . . ?
C32D C33D H33D 109.5 . . ?
C32D C33D H33E 109.5 . . ?
H33D C33D H33E 109.5 . . ?
C32D C33D H33F 109.5 . . ?
H33D C33D H33F 109.5 . . ?
H33E C33D H33F 109.5 . . ?
C32D C34D H34D 109.5 . . ?
C32D C34D H34E 109.5 . . ?
H34D C34D H34E 109.5 . . ?
C32D C34D H34F 109.5 . . ?
H34D C34D H34F 109.5 . . ?
H34E C34D H34F 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
N1 Al1 O1 C1 -144.01(7) . . . . ?
Si3 Al1 O1 C1 99.09(6) . . . . ?
Si1 Al1 O1 C1 -19.74(6) . . . . ?
Na1 Al1 O1 C1 -159.80(8) . . . . ?
N1 Al1 O1 Na1 15.79(4) . . . . ?
Si3 Al1 O1 Na1 -101.11(3) . . . . ?
Si1 Al1 O1 Na1 140.06(3) . . . . ?
O1 Al1 N1 C11 176.69(16) . . . . ?
Si3 Al1 N1 C11 -60.35(17) . . . . ?
Si1 Al1 N1 C11 100.74(17) . . . . ?
Na1 Al1 N1 C11 -169.57(18) . . . . ?
O1 Al1 N1 Na1 -13.75(4) . . . . ?
Si3 Al1 N1 Na1 109.22(3) . . . . ?
Si1 Al1 N1 Na1 -89.69(3) . . . . ?
Al1 O1 C1 C2 160.98(7) . . . . ?
Na1 O1 C1 C2 18.52(16) . . . . ?
Al1 O1 C1 Si1 25.20(7) . . . . ?
Na1 O1 C1 Si1 -117.26(10) . . . . ?
O1 C1 C2 C7 -68.83(13) . . . . ?
Si1 C1 C2 C7 53.44(14) . . . . ?
O1 C1 C2 C3 110.02(11) . . . . ?
Si1 C1 C2 C3 -127.70(10) . . . . ?
C7 C2 C3 C4 -3.50(16) . . . . ?
C1 C2 C3 C4 177.59(10) . . . . ?
C7 C2 C3 C8 173.57(10) . . . . ?
C1 C2 C3 C8 -5.34(16) . . . . ?
C2 C3 C4 C5 0.74(18) . . . . ?
C8 C3 C4 C5 -176.49(11) . . . . ?
C3 C4 C5 C6 1.64(18) . . . . ?
C3 C4 C5 C9 179.97(12) . . . . ?
C4 C5 C6 C7 -1.21(18) . . . . ?
C9 C5 C6 C7 -179.52(12) . . . . ?
C5 C6 C7 C2 -1.60(18) . . . . ?
C5 C6 C7 C10 177.35(11) . . . . ?
C3 C2 C7 C6 3.90(16) . . . . ?
C1 C2 C7 C6 -177.23(10) . . . . ?
C3 C2 C7 C10 -174.98(10) . . . . ?
C1 C2 C7 C10 3.88(17) . . . . ?
Al1 N1 C11 N3 156.64(12) . . . . ?
Na1 N1 C11 N3 -11.32(14) . . . . ?
Al1 N1 C11 N2 -23.9(3) . . . . ?
Na1 N1 C11 N2 168.16(9) . . . . ?
C13 N3 C11 N1 179.06(11) . . . . ?
C26 N3 C11 N1 8.66(18) . . . . ?
C13 N3 C11 N2 -0.54(12) . . . . ?
C26 N3 C11 N2 -170.95(10) . . . . ?
C12 N2 C11 N1 -179.30(11) . . . . ?
C14 N2 C11 N1 -5.68(19) . . . . ?
C12 N2 C11 N3 0.27(11) . . . . ?
C14 N2 C11 N3 173.89(10) . . . . ?
C11 N2 C12 C13 0.10(13) . . . . ?
C14 N2 C12 C13 -174.03(10) . . . . ?
N2 C12 C13 N3 -0.43(13) . . . . ?
C11 N3 C13 C12 0.64(13) . . . . ?
C26 N3 C13 C12 171.36(11) . . . . ?
C12 N2 C14 C19 -61.62(14) . . . . ?
C11 N2 C14 C19 125.38(12) . . . . ?
C12 N2 C14 C15 112.07(12) . . . . ?
C11 N2 C14 C15 -60.93(15) . . . . ?
C19 C14 C15 C16 -5.97(17) . . . . ?
N2 C14 C15 C16 -179.48(10) . . . . ?
C19 C14 C15 C20 168.08(11) . . . . ?
N2 C14 C15 C20 -5.42(16) . . . . ?
C14 C15 C16 C17 2.92(19) . . . . ?
C20 C15 C16 C17 -171.12(12) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C16 C17 C18 C19 -2.8(2) . . . . ?
C17 C18 C19 C14 -0.15(19) . . . . ?
C17 C18 C19 C23 176.12(12) . . . . ?
C15 C14 C19 C18 4.65(17) . . . . ?
N2 C14 C19 C18 178.19(10) . . . . ?
C15 C14 C19 C23 -171.43(11) . . . . ?
N2 C14 C19 C23 2.11(17) . . . . ?
C16 C15 C20 C22 -12.93(16) . . . . ?
C14 C15 C20 C22 173.25(11) . . . . ?
C16 C15 C20 C21 108.19(13) . . . . ?
C14 C15 C20 C21 -65.63(14) . . . . ?
C18 C19 C23 C24 53.59(15) . . . . ?
C14 C19 C23 C24 -130.35(13) . . . . ?
C18 C19 C23 C25 -68.51(14) . . . . ?
C14 C19 C23 C25 107.55(13) . . . . ?
C13 N3 C26 C31 100.16(13) . . . . ?
C11 N3 C26 C31 -90.45(14) . . . . ?
C13 N3 C26 C27 -75.78(14) . . . . ?
C11 N3 C26 C27 93.61(14) . . . . ?
C13 N3 C26 Na1 -170.80(9) . . . . ?
C11 N3 C26 Na1 -1.41(13) . . . . ?
C31 C26 C27 C28 1.18(17) . . . . ?
N3 C26 C27 C28 176.97(10) . . . . ?
Na1 C26 C27 C28 -79.27(11) . . . . ?
C31 C26 C27 C32D 179.4(3) . . . . ?
N3 C26 C27 C32D -4.8(3) . . . . ?
Na1 C26 C27 C32D 98.9(3) . . . . ?
C31 C26 C27 C32 -177.34(18) . . . . ?
N3 C26 C27 C32 -1.6(2) . . . . ?
Na1 C26 C27 C32 102.20(18) . . . . ?
C26 C27 C28 C29 -1.06(19) . . . . ?
C32D C27 C28 C29 -179.1(3) . . . . ?
C32 C27 C28 C29 177.54(18) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C26 -0.57(18) . . . . ?
C29 C30 C31 C35 -178.17(11) . . . . ?
C29 C30 C31 Na1 68.87(12) . . . . ?
C27 C26 C31 C30 -0.38(17) . . . . ?
N3 C26 C31 C30 -176.15(10) . . . . ?
Na1 C26 C31 C30 82.93(10) . . . . ?
C27 C26 C31 C35 177.26(10) . . . . ?
N3 C26 C31 C35 1.50(16) . . . . ?
Na1 C26 C31 C35 -99.43(10) . . . . ?
C27 C26 C31 Na1 -83.31(10) . . . . ?
N3 C26 C31 Na1 100.92(9) . . . . ?
C30 C31 C35 C37 -32.65(16) . . . . ?
C26 C31 C35 C37 149.80(11) . . . . ?
Na1 C31 C35 C37 72.66(11) . . . . ?
C30 C31 C35 C36 91.17(15) . . . . ?
C26 C31 C35 C36 -86.37(14) . . . . ?
Na1 C31 C35 C36 -163.52(9) . . . . ?
C59 O2 C60 C61 -63.49(14) . . . . ?
Na1 O2 C60 C61 71.83(10) . . . . ?
C59 O2 C60 Na1 -135.33(10) . . . . ?
C62 O3 C61 C60 177.32(10) . . . . ?
Na1 O3 C61 C60 -3.49(12) . . . . ?
O2 C60 C61 O3 -51.45(14) . . . . ?
Na1 C60 C61 O3 2.69(9) . . . . ?
C65 C63 C64 C65 0.0(2) 2_756 . . . ?
C63 C64 C65 C63 0.0(2) . . . 2_756 ?
C28 C27 C32 C33 84.6(4) . . . . ?
C26 C27 C32 C33 -96.9(4) . . . . ?
C28 C27 C32 C34 -39.0(4) . . . . ?
C26 C27 C32 C34 139.5(3) . . . . ?
C28 C27 C32D C33D 52.6(6) . . . . ?
C26 C27 C32D C33D -125.4(6) . . . . ?
C28 C27 C32D C34D -69.1(6) . . . . ?
C26 C27 C32D C34D 112.8(5) . . . . ?

####################################################################### 
# 
# 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_LudMo29_0ma
_database_code_depnum_ccdc_archive 'CCDC 2499951'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6
_chemical_name_common            ?
_chemical_formula_sum            'C53 H95 Al N3 Na O3 Si3'
_chemical_formula_moiety         ?
_chemical_formula_weight         956.55
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   40.718(2)
_cell_length_b                   12.2330(6)
_cell_length_c                   24.1961(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.607(3)
_cell_angle_gamma                90
_cell_volume                     11662.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.2365
_cell_measurement_theta_max      25.5755
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      6s per frame
dx                   48mm

1353 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            168105
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11040
_reflns_number_gt                9184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²+38.3636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11040
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1391
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2373
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_vrf_PLAT097_LudMo29_0ma         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.72 eA-3  
RESPONSE: The high positive residual electron density most likely stems from 
a systematic disorder within the crystal. However, the whole molecule motif 
could not be located in the difference Fourier map. Twin refinement and changing 
the space group did not lead to a better refinement. Nonetheless, with 
chemically reasonable bond lengths and angles, and the satisfying final 
R-values, the crystal structure is considered to be reliable and suitable for 
publication. 
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.39521(2) 0.29211(7) 0.51946(4) 0.0356(2) Uani 1 1 d . U . . .
Si2 Si 0.40933(2) 0.21217(7) 0.61233(3) 0.0311(2) Uani 1 1 d . U . . .
Al1 Al 0.38799(2) 0.33385(8) 0.41341(4) 0.0342(2) Uani 1 1 d . U . . .
Na1 Na 0.38124(4) 0.56339(12) 0.46005(6) 0.0507(4) Uani 1 1 d . . . . .
O1 O 0.41869(6) 0.4333(2) 0.45390(10) 0.0462(6) Uani 1 1 d . U . . .
N1 N 0.35074(6) 0.41644(19) 0.38373(10) 0.0278(5) Uani 1 1 d . U . . .
N2 N 0.30101(6) 0.5272(2) 0.35866(11) 0.0336(5) Uani 1 1 d . U . . .
N3 N 0.29626(6) 0.36475(19) 0.31941(11) 0.0324(5) Uani 1 1 d . U . . .
C1 C 0.42523(9) 0.3909(3) 0.50908(15) 0.0432(7) Uani 1 1 d . U . . .
H1 H 0.4476(13) 0.416(4) 0.541(2) 0.079(15) Uiso 1 1 d . . . . .
C2 C 0.32013(7) 0.4312(2) 0.35714(12) 0.0269(5) Uani 1 1 d . U . . .
C3 C 0.26790(8) 0.5160(3) 0.32574(17) 0.0450(8) Uani 1 1 d . U . . .
H3 H 0.250421 0.569112 0.321334 0.054 Uiso 1 1 calc R U . . .
C4 C 0.26496(8) 0.4176(3) 0.30147(17) 0.0450(8) Uani 1 1 d . U . . .
H4 H 0.245085 0.388546 0.276368 0.054 Uiso 1 1 calc R U . . .
C5 C 0.31131(7) 0.6149(2) 0.39785(13) 0.0299(6) Uani 1 1 d . U . . .
C6 C 0.32958(8) 0.7021(2) 0.38208(12) 0.0306(6) Uani 1 1 d . U . . .
C7 C 0.33745(8) 0.7904(2) 0.41955(13) 0.0357(6) Uani 1 1 d . U . . .
H7 H 0.350088 0.850057 0.410470 0.043 Uiso 1 1 calc R U . . .
C8 C 0.32706(9) 0.7923(3) 0.46982(14) 0.0409(7) Uani 1 1 d . U . . .
H8 H 0.332180 0.853888 0.494404 0.049 Uiso 1 1 calc R U . . .
C9 C 0.30938(10) 0.7056(3) 0.48448(15) 0.0430(7) Uani 1 1 d . U . . .
H9 H 0.302660 0.707774 0.519321 0.052 Uiso 1 1 calc R U . . .
C10 C 0.30118(8) 0.6144(2) 0.44880(14) 0.0366(6) Uani 1 1 d . U . . .
C11 C 0.33935(9) 0.6996(3) 0.32567(13) 0.0395(7) Uani 1 1 d . U . . .
H11 H 0.346577 0.623416 0.319540 0.047 Uiso 1 1 calc R U . . .
C12 C 0.30929(11) 0.7284(3) 0.27602(15) 0.0502(9) Uani 1 1 d . U . . .
H12A H 0.316391 0.726339 0.240227 0.075 Uiso 1 1 calc R U . . .
H12B H 0.301161 0.801908 0.281720 0.075 Uiso 1 1 calc R U . . .
H12C H 0.290991 0.675416 0.274178 0.075 Uiso 1 1 calc R U . . .
C13 C 0.36862(12) 0.7756(4) 0.32444(17) 0.0613(11) Uani 1 1 d . U . . .
H13A H 0.377063 0.759282 0.290835 0.092 Uiso 1 1 calc R U . . .
H13B H 0.386912 0.764975 0.359117 0.092 Uiso 1 1 calc R U . . .
H13C H 0.360779 0.851561 0.322585 0.092 Uiso 1 1 calc R U . . .
C14 C 0.28162(10) 0.5192(3) 0.46537(19) 0.0522(9) Uani 1 1 d . U . . .
H14 H 0.278048 0.463747 0.434076 0.063 Uiso 1 1 calc R U . . .
C15 C 0.24669(11) 0.5557(4) 0.4711(2) 0.0664(12) Uani 1 1 d . U . . .
H15A H 0.234864 0.493287 0.482647 0.100 Uiso 1 1 calc R U . . .
H15B H 0.233388 0.583843 0.434348 0.100 Uiso 1 1 calc R U . . .
H15C H 0.249439 0.613360 0.500055 0.100 Uiso 1 1 calc R U . . .
C16 C 0.30166(12) 0.4647(4) 0.5203(2) 0.0735(14) Uani 1 1 d . U . . .
H16A H 0.289507 0.399464 0.527783 0.110 Uiso 1 1 calc R U . . .
H16B H 0.304217 0.515991 0.552188 0.110 Uiso 1 1 calc R U . . .
H16C H 0.324130 0.443650 0.516081 0.110 Uiso 1 1 calc R U . . .
C17 C 0.30215(7) 0.2593(2) 0.29779(12) 0.0279(5) Uani 1 1 d . U . . .
C18 C 0.30326(7) 0.1681(2) 0.33320(12) 0.0276(6) Uani 1 1 d . U . . .
C19 C 0.30803(7) 0.0660(2) 0.31094(12) 0.0307(6) Uani 1 1 d . U . . .
H19 H 0.309075 0.002625 0.333995 0.037 Uiso 1 1 calc R U . . .
C20 C 0.31126(8) 0.0560(2) 0.25548(13) 0.0342(6) Uani 1 1 d . U . . .
H20 H 0.315071 -0.013937 0.241147 0.041 Uiso 1 1 calc R U . . .
C21 C 0.30898(8) 0.1471(3) 0.22096(13) 0.0367(7) Uani 1 1 d . U . . .
H21 H 0.311585 0.139683 0.183214 0.044 Uiso 1 1 calc R U . A 1
C23 C 0.29749(8) 0.1800(3) 0.39265(13) 0.0364(7) Uani 1 1 d . U . . .
H23 H 0.309606 0.247326 0.410383 0.044 Uiso 1 1 calc R U . . .
C24 C 0.25956(10) 0.1950(3) 0.3889(2) 0.0565(10) Uani 1 1 d . U . . .
H24A H 0.256157 0.199889 0.427534 0.085 Uiso 1 1 calc R U . . .
H24B H 0.246866 0.132343 0.369007 0.085 Uiso 1 1 calc R U . . .
H24C H 0.251437 0.262191 0.367883 0.085 Uiso 1 1 calc R U . . .
C25 C 0.31112(10) 0.0837(3) 0.43180(14) 0.0435(8) Uani 1 1 d . U . . .
H25A H 0.308878 0.099427 0.470394 0.065 Uiso 1 1 calc R U . . .
H25B H 0.335096 0.072072 0.432938 0.065 Uiso 1 1 calc R U . . .
H25C H 0.298149 0.017739 0.417224 0.065 Uiso 1 1 calc R U . . .
C29 C 0.41904(11) 0.3255(3) 0.67091(16) 0.0507(8) Uani 1 1 d . U . . .
C30 C 0.43682(13) 0.2793(4) 0.73050(17) 0.0651(11) Uani 1 1 d . U . . .
H30A H 0.439263 0.337402 0.759123 0.098 Uiso 1 1 calc R U . . .
H30B H 0.459295 0.251386 0.729953 0.098 Uiso 1 1 calc R U . . .
H30C H 0.423144 0.219742 0.740162 0.098 Uiso 1 1 calc R U . . .
C31 C 0.38614(12) 0.3840(3) 0.67504(19) 0.0595(10) Uani 1 1 d . U . . .
H31A H 0.391803 0.444494 0.702359 0.089 Uiso 1 1 calc R U . . .
H31B H 0.371342 0.332051 0.687970 0.089 Uiso 1 1 calc R U . . .
H31C H 0.374409 0.412656 0.637417 0.089 Uiso 1 1 calc R U . . .
C32 C 0.44181(11) 0.4147(3) 0.65622(18) 0.0555(9) Uani 1 1 d . U . . .
H32A H 0.446353 0.470281 0.686360 0.083 Uiso 1 1 calc R U . . .
H32B H 0.430382 0.448667 0.619760 0.083 Uiso 1 1 calc R U . . .
H32C H 0.463284 0.382256 0.653126 0.083 Uiso 1 1 calc R U . . .
C33 C 0.44778(10) 0.1145(3) 0.62030(17) 0.0518(8) Uani 1 1 d . U . . .
C34 C 0.48045(11) 0.1835(4) 0.6268(2) 0.0710(12) Uani 1 1 d . U . . .
H34A H 0.500228 0.134979 0.634237 0.107 Uiso 1 1 calc R U . . .
H34B H 0.482678 0.234507 0.658817 0.107 Uiso 1 1 calc R U . . .
H34C H 0.479115 0.224724 0.591606 0.107 Uiso 1 1 calc R U . . .
C35 C 0.44457(11) 0.0482(3) 0.56541(18) 0.0583(10) Uani 1 1 d . U . . .
H35A H 0.464907 0.003099 0.569109 0.087 Uiso 1 1 calc R U . . .
H35B H 0.442240 0.098149 0.532981 0.087 Uiso 1 1 calc R U . . .
H35C H 0.424531 0.000958 0.559056 0.087 Uiso 1 1 calc R U . . .
C36 C 0.45244(13) 0.0317(4) 0.6699(2) 0.0703(13) Uani 1 1 d . U . . .
H36A H 0.472996 -0.011521 0.672208 0.105 Uiso 1 1 calc R U . . .
H36B H 0.432716 -0.016971 0.663144 0.105 Uiso 1 1 calc R U . . .
H36C H 0.454561 0.071204 0.705907 0.105 Uiso 1 1 calc R U . . .
C37 C 0.36872(9) 0.1308(3) 0.61594(14) 0.0408(7) Uani 1 1 d . U . . .
C38 C 0.33626(9) 0.1971(3) 0.59083(17) 0.0491(8) Uani 1 1 d . U . . .
H38A H 0.316322 0.151453 0.589631 0.074 Uiso 1 1 calc R U . . .
H38B H 0.336052 0.220844 0.552052 0.074 Uiso 1 1 calc R U . . .
H38C H 0.335747 0.261350 0.614811 0.074 Uiso 1 1 calc R U . . .
C39 C 0.36514(11) 0.0266(3) 0.57890(16) 0.0520(9) Uani 1 1 d . U . . .
H39A H 0.343653 -0.009841 0.578555 0.078 Uiso 1 1 calc R U . . .
H39B H 0.384057 -0.023057 0.594828 0.078 Uiso 1 1 calc R U . . .
H39C H 0.365449 0.046437 0.539794 0.078 Uiso 1 1 calc R U . . .
C40 C 0.36790(11) 0.0948(4) 0.67624(15) 0.0546(10) Uani 1 1 d . U . . .
H40A H 0.347330 0.051912 0.674368 0.082 Uiso 1 1 calc R U . . .
H40B H 0.367918 0.159529 0.700140 0.082 Uiso 1 1 calc R U . . .
H40C H 0.387935 0.050106 0.692777 0.082 Uiso 1 1 calc R U . . .
O2 O 0.4248(4) 0.7027(12) 0.4644(6) 0.070(3) Uani 0.349(10) 1 d D U P B 1
O3 O 0.3930(3) 0.6754(11) 0.5542(7) 0.061(3) Uani 0.349(10) 1 d D U P B 1
C50 C 0.4531(4) 0.6762(14) 0.4448(8) 0.082(4) Uani 0.349(10) 1 d D U P B 1
H50A H 0.458628 0.598760 0.452349 0.123 Uiso 0.349(10) 1 calc R U P B 1
H50B H 0.472411 0.721145 0.464698 0.123 Uiso 0.349(10) 1 calc R U P B 1
H50C H 0.448233 0.690021 0.403676 0.123 Uiso 0.349(10) 1 calc R U P B 1
C51 C 0.4308(5) 0.7706(16) 0.5110(7) 0.078(3) Uani 0.349(10) 1 d D U P B 1
H51A H 0.418895 0.840150 0.498167 0.093 Uiso 0.349(10) 1 calc R U P B 1
H51B H 0.455396 0.787105 0.521415 0.093 Uiso 0.349(10) 1 calc R U P B 1
C52 C 0.4220(4) 0.7394(16) 0.5621(8) 0.078(3) Uani 0.349(10) 1 d D U P B 1
H52A H 0.441344 0.698635 0.586430 0.094 Uiso 0.349(10) 1 calc R U P B 1
H52B H 0.418799 0.806436 0.582978 0.094 Uiso 0.349(10) 1 calc R U P B 1
C53 C 0.3789(6) 0.6625(18) 0.5999(9) 0.073(5) Uani 0.349(10) 1 d D U P B 1
H53A H 0.396500 0.639707 0.633549 0.109 Uiso 0.349(10) 1 calc R U P B 1
H53B H 0.361107 0.606553 0.590747 0.109 Uiso 0.349(10) 1 calc R U P B 1
H53C H 0.369018 0.731951 0.607860 0.109 Uiso 0.349(10) 1 calc R U P B 1
O2D O 0.42335(17) 0.6863(6) 0.4407(3) 0.0606(15) Uani 0.651(10) 1 d D U P B 2
O3D O 0.4037(2) 0.6595(5) 0.5421(3) 0.0592(16) Uani 0.651(10) 1 d D U P B 2
C50D C 0.4422(2) 0.6513(6) 0.4007(4) 0.073(2) Uani 0.651(10) 1 d D U P B 2
H50D H 0.454207 0.713897 0.389834 0.110 Uiso 0.651(10) 1 calc R U P B 2
H50E H 0.426467 0.621095 0.366549 0.110 Uiso 0.651(10) 1 calc R U P B 2
H50F H 0.458598 0.595090 0.418445 0.110 Uiso 0.651(10) 1 calc R U P B 2
C51D C 0.4447(2) 0.7129(6) 0.4950(3) 0.068(2) Uani 0.651(10) 1 d D U P B 2
H51C H 0.459981 0.773482 0.490537 0.081 Uiso 0.651(10) 1 calc R U P B 2
H51D H 0.459025 0.648817 0.510049 0.081 Uiso 0.651(10) 1 calc R U P B 2
C52D C 0.4260(2) 0.7448(7) 0.5357(4) 0.074(2) Uani 0.651(10) 1 d D U P B 2
H52C H 0.441980 0.760762 0.572969 0.089 Uiso 0.651(10) 1 calc R U P B 2
H52D H 0.412829 0.811955 0.522261 0.089 Uiso 0.651(10) 1 calc R U P B 2
C53D C 0.3915(3) 0.6713(10) 0.5913(5) 0.072(3) Uani 0.651(10) 1 d D U P B 2
H53D H 0.410674 0.674318 0.625169 0.108 Uiso 0.651(10) 1 calc R U P B 2
H53E H 0.376983 0.608850 0.594473 0.108 Uiso 0.651(10) 1 calc R U P B 2
H53F H 0.378277 0.738979 0.588559 0.108 Uiso 0.651(10) 1 calc R U P B 2
Si3 Si 0.41883(3) 0.22687(10) 0.35208(5) 0.0501(3) Uani 1 1 d . U . . .
C41 C 0.39173(12) 0.2007(6) 0.2779(2) 0.0880(18) Uani 1 1 d . U . . .
H41A H 0.406142 0.176792 0.253283 0.132 Uiso 1 1 calc R U . . .
H41B H 0.379854 0.268001 0.262509 0.132 Uiso 1 1 calc R U . . .
H41C H 0.375085 0.143507 0.279263 0.132 Uiso 1 1 calc R U . . .
C42 C 0.43214(10) 0.0824(3) 0.38060(18) 0.0538(9) Uani 1 1 d . U . . .
C43 C 0.40363(11) 0.0353(3) 0.4037(2) 0.0604(10) Uani 1 1 d . U . . .
H43A H 0.409039 -0.040373 0.415947 0.091 Uiso 1 1 calc R U . . .
H43B H 0.382345 0.037094 0.373781 0.091 Uiso 1 1 calc R U . . .
H43C H 0.401162 0.079010 0.436416 0.091 Uiso 1 1 calc R U . . .
C44 C 0.43837(13) 0.0047(5) 0.3345(2) 0.0786(14) Uani 1 1 d . U . . .
H44A H 0.447264 -0.064984 0.352042 0.118 Uiso 1 1 calc R U . . .
H44B H 0.454859 0.037552 0.316097 0.118 Uiso 1 1 calc R U . . .
H44C H 0.416969 -0.008155 0.305791 0.118 Uiso 1 1 calc R U . . .
C45 C 0.46451(11) 0.0854(4) 0.42933(18) 0.0569(9) Uani 1 1 d . U . . .
H45A H 0.466603 0.017011 0.451033 0.085 Uiso 1 1 calc R U . . .
H45B H 0.463389 0.147048 0.454656 0.085 Uiso 1 1 calc R U . . .
H45C H 0.484264 0.094101 0.413491 0.085 Uiso 1 1 calc R U . . .
C46 C 0.45612(11) 0.3158(4) 0.34185(19) 0.0648(11) Uani 1 1 d . U . . .
C47 C 0.44043(15) 0.4147(5) 0.3083(3) 0.0957(19) Uani 1 1 d . U . . .
H47A H 0.458401 0.462609 0.301911 0.144 Uiso 1 1 calc R U . . .
H47B H 0.426781 0.454448 0.329797 0.144 Uiso 1 1 calc R U . . .
H47C H 0.425893 0.391418 0.271481 0.144 Uiso 1 1 calc R U . . .
C48 C 0.47797(15) 0.2566(6) 0.3072(3) 0.0974(19) Uani 1 1 d . U . . .
H48A H 0.494384 0.308132 0.298451 0.146 Uiso 1 1 calc R U . . .
H48B H 0.463257 0.228555 0.271581 0.146 Uiso 1 1 calc R U . . .
H48C H 0.490105 0.195725 0.329746 0.146 Uiso 1 1 calc R U . . .
C49 C 0.47992(12) 0.3530(4) 0.3984(2) 0.0732(12) Uani 1 1 d . U . . .
H49A H 0.498765 0.394915 0.390565 0.110 Uiso 1 1 calc R U . . .
H49B H 0.488871 0.288795 0.421528 0.110 Uiso 1 1 calc R U . . .
H49C H 0.467360 0.398961 0.419129 0.110 Uiso 1 1 calc R U . . .
C22_2 C 0.3027(5) 0.2533(11) 0.2420(7) 0.0308(19) Uani 0.599(11) 1 d D U P C 1
C26_2 C 0.2967(2) 0.3545(8) 0.2036(4) 0.0385(19) Uani 0.599(11) 1 d D U P C 1
H26_2 H 0.281217 0.398387 0.221144 0.046 Uiso 0.599(11) 1 calc R U P C 1
C27_2 C 0.32665(19) 0.4272(6) 0.2128(3) 0.066(3) Uani 0.599(11) 1 d D U P C 1
H27A_2 H 0.320090 0.496488 0.192716 0.099 Uiso 0.599(11) 1 calc R U P C 1
H27B_2 H 0.344296 0.391914 0.197953 0.099 Uiso 0.599(11) 1 calc R U P C 1
H27C_2 H 0.335417 0.441203 0.253721 0.099 Uiso 0.599(11) 1 calc R U P C 1
C28_2 C 0.2753(5) 0.336(2) 0.1463(8) 0.065(5) Uani 0.599(11) 1 d D U P C 1
H28A_2 H 0.271088 0.406320 0.125959 0.098 Uiso 0.599(11) 1 calc R U P C 1
H28B_2 H 0.253638 0.304515 0.148848 0.098 Uiso 0.599(11) 1 calc R U P C 1
H28C_2 H 0.286733 0.286375 0.125664 0.098 Uiso 0.599(11) 1 calc R U P C 1
C22_3 C 0.3066(9) 0.2475(18) 0.2397(10) 0.034(3) Uani 0.401(11) 1 d D U P C 2
C26_3 C 0.3068(4) 0.3403(14) 0.1975(7) 0.042(3) Uani 0.401(11) 1 d D U P C 2
H26_3 H 0.307961 0.408370 0.220831 0.051 Uiso 0.401(11) 1 calc R U P C 2
C27_3 C 0.3305(3) 0.3527(12) 0.1701(6) 0.074(4) Uani 0.401(11) 1 d D U P C 2
H27A_3 H 0.352820 0.345091 0.196893 0.111 Uiso 0.401(11) 1 calc R U P C 2
H27B_3 H 0.328484 0.425457 0.152607 0.111 Uiso 0.401(11) 1 calc R U P C 2
H27C_3 H 0.327788 0.296850 0.140248 0.111 Uiso 0.401(11) 1 calc R U P C 2
C28_3 C 0.2692(7) 0.342(4) 0.1549(11) 0.048(4) Uani 0.401(11) 1 d D U P C 2
H28A_3 H 0.267651 0.402072 0.127416 0.071 Uiso 0.401(11) 1 calc R U P C 2
H28B_3 H 0.252361 0.353306 0.177022 0.071 Uiso 0.401(11) 1 calc R U P C 2
H28C_3 H 0.264805 0.272574 0.134367 0.071 Uiso 0.401(11) 1 calc R U P C 2


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 C1 1.781(4) . ?
Si1 Si2 2.3841(11) . ?
Si1 Al1 2.5596(12) . ?
Si2 C33 1.940(4) . ?
Si2 C29 1.951(4) . ?
Si2 C37 1.951(4) . ?
Al1 N1 1.813(2) . ?
Al1 O1 1.840(3) . ?
Al1 Si3 2.5358(14) . ?
Al1 Na1 3.0643(19) . ?
Na1 O1 2.235(3) . ?
Na1 O3D 2.289(6) . ?
Na1 O2D 2.414(7) . ?
Na1 O2 2.443(14) . ?
Na1 O3 2.598(15) . ?
Na1 N1 2.651(3) . ?
Na1 C1 2.828(4) . ?
Na1 C5 2.934(3) . ?
Na1 C6 2.977(3) . ?
Na1 C51D 3.105(7) . ?
O1 C1 1.394(4) . ?
N1 C2 1.263(4) . ?
N2 C3 1.389(4) . ?
N2 C2 1.414(4) . ?
N2 C5 1.423(4) . ?
N3 C4 1.397(4) . ?
N3 C2 1.411(4) . ?
N3 C17 1.435(4) . ?
C1 H1 1.08(5) . ?
C3 C4 1.330(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C10 1.395(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.395(4) . ?
C6 C11 1.515(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.521(5) . ?
C11 C13 1.517(5) . ?
C11 C12 1.524(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.526(6) . ?
C14 C15 1.530(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22_2 1.357(15) . ?
C17 C18 1.400(4) . ?
C17 C22_3 1.47(2) . ?
C18 C19 1.393(4) . ?
C18 C23 1.522(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22_3 1.32(2) . ?
C21 C22_2 1.442(15) . ?
C21 H21 0.9500 . ?
C23 C25 1.525(5) . ?
C23 C24 1.535(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 C32 1.531(5) . ?
C29 C31 1.544(6) . ?
C29 C30 1.548(6) . ?
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 C35 1.534(6) . ?
C33 C36 1.546(6) . ?
C33 C34 1.550(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.532(5) . ?
C37 C38 1.539(5) . ?
C37 C39 1.544(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O2 C51 1.371(14) . ?
O2 C50 1.389(14) . ?
O3 C53 1.377(14) . ?
O3 C52 1.391(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.42(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O2D C51D 1.419(8) . ?
O2D C50D 1.443(9) . ?
O3D C53D 1.409(9) . ?
O3D C52D 1.418(9) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D C52D 1.442(14) . ?
C51D H51C 0.9900 . ?
C51D H51D 0.9900 . ?
C52D H52C 0.9900 . ?
C52D H52D 0.9900 . ?
C53D H53D 0.9800 . ?
C53D H53E 0.9800 . ?
C53D H53F 0.9800 . ?
Si3 C41 1.883(5) . ?
Si3 C42 1.925(4) . ?
Si3 C46 1.934(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.523(6) . ?
C42 C45 1.531(6) . ?
C42 C44 1.535(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.506(7) . ?
C46 C49 1.532(7) . ?
C46 C48 1.547(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C22_2 C26_2 1.531(9) . ?
C26_2 C28_2 1.45(2) . ?
C26_2 C27_2 1.481(11) . ?
C26_2 H26_2 1.0000 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C22_3 C26_3 1.527(13) . ?
C26_3 C27_3 1.311(18) . ?
C26_3 C28_3 1.62(3) . ?
C26_3 H26_3 1.0000 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 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 Si1 Si2 113.59(12) . . ?
C1 Si1 Al1 68.44(12) . . ?
Si2 Si1 Al1 165.04(5) . . ?
C33 Si2 C29 110.78(18) . . ?
C33 Si2 C37 110.68(17) . . ?
C29 Si2 C37 110.42(16) . . ?
C33 Si2 Si1 110.07(12) . . ?
C29 Si2 Si1 110.48(13) . . ?
C37 Si2 Si1 104.24(11) . . ?
N1 Al1 O1 103.33(12) . . ?
N1 Al1 Si3 122.95(9) . . ?
O1 Al1 Si3 106.43(9) . . ?
N1 Al1 Si1 112.41(9) . . ?
O1 Al1 Si1 72.97(8) . . ?
Si3 Al1 Si1 122.35(5) . . ?
N1 Al1 Na1 59.44(8) . . ?
O1 Al1 Na1 46.36(9) . . ?
Si3 Al1 Na1 142.38(5) . . ?
Si1 Al1 Na1 79.15(4) . . ?
O1 Na1 O3D 107.1(2) . . ?
O1 Na1 O2D 84.31(18) . . ?
O3D Na1 O2D 72.6(2) . . ?
O1 Na1 O2 90.0(3) . . ?
O1 Na1 O3 117.1(3) . . ?
O2 Na1 O3 67.9(4) . . ?
O1 Na1 N1 71.24(9) . . ?
O3D Na1 N1 165.14(19) . . ?
O2D Na1 N1 121.20(17) . . ?
O2 Na1 N1 135.3(3) . . ?
O3 Na1 N1 156.8(3) . . ?
O1 Na1 C1 29.06(9) . . ?
O3D Na1 C1 87.0(2) . . ?
O2D Na1 C1 98.09(18) . . ?
O2 Na1 C1 97.2(4) . . ?
O3 Na1 C1 93.9(3) . . ?
N1 Na1 C1 85.53(10) . . ?
O1 Na1 C5 135.15(10) . . ?
O3D Na1 C5 117.3(2) . . ?
O2D Na1 C5 114.30(18) . . ?
O2 Na1 C5 118.2(4) . . ?
O3 Na1 C5 106.1(3) . . ?
N1 Na1 C5 64.20(8) . . ?
C1 Na1 C5 143.66(11) . . ?
O1 Na1 C6 138.48(10) . . ?
O3D Na1 C6 108.7(2) . . ?
O2D Na1 C6 86.83(17) . . ?
O2 Na1 C6 91.1(4) . . ?
O3 Na1 C6 101.5(3) . . ?
N1 Na1 C6 79.22(8) . . ?
C1 Na1 C6 164.32(11) . . ?
C5 Na1 C6 27.53(8) . . ?
O1 Na1 Al1 36.57(7) . . ?
O3D Na1 Al1 137.43(19) . . ?
O2D Na1 Al1 111.42(18) . . ?
O2 Na1 Al1 121.6(3) . . ?
O3 Na1 Al1 142.4(3) . . ?
N1 Na1 Al1 36.09(6) . . ?
C1 Na1 Al1 50.54(8) . . ?
C5 Na1 Al1 99.99(7) . . ?
C6 Na1 Al1 113.80(7) . . ?
O1 Na1 C51D 84.41(18) . . ?
O3D Na1 C51D 48.6(2) . . ?
O2D Na1 C51D 26.16(19) . . ?
N1 Na1 C51D 143.20(19) . . ?
C1 Na1 C51D 85.97(17) . . ?
C5 Na1 C51D 130.29(16) . . ?
C6 Na1 C51D 104.09(16) . . ?
Al1 Na1 C51D 119.62(18) . . ?
C1 O1 Al1 101.8(2) . . ?
C1 O1 Na1 99.8(2) . . ?
Al1 O1 Na1 97.07(11) . . ?
C2 N1 Al1 154.3(2) . . ?
C2 N1 Na1 119.11(19) . . ?
Al1 N1 Na1 84.47(10) . . ?
C3 N2 C2 111.3(2) . . ?
C3 N2 C5 122.5(2) . . ?
C2 N2 C5 124.9(2) . . ?
C4 N3 C2 111.1(2) . . ?
C4 N3 C17 121.8(2) . . ?
C2 N3 C17 127.1(2) . . ?
O1 C1 Si1 114.6(2) . . ?
O1 C1 Na1 51.13(17) . . ?
Si1 C1 Na1 100.41(15) . . ?
O1 C1 H1 120(3) . . ?
Si1 C1 H1 125(3) . . ?
Na1 C1 H1 115(3) . . ?
N1 C2 N3 132.6(3) . . ?
N1 C2 N2 125.8(3) . . ?
N3 C2 N2 101.6(2) . . ?
C4 C3 N2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C3 C4 N3 107.9(3) . . ?
C3 C4 H4 126.0 . . ?
N3 C4 H4 126.0 . . ?
C10 C5 C6 122.5(3) . . ?
C10 C5 N2 118.9(3) . . ?
C6 C5 N2 118.5(3) . . ?
C10 C5 Na1 90.62(19) . . ?
C6 C5 Na1 77.93(17) . . ?
N2 C5 Na1 105.35(17) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C11 122.1(3) . . ?
C5 C6 C11 120.4(3) . . ?
C7 C6 Na1 91.14(19) . . ?
C5 C6 Na1 74.54(16) . . ?
C11 C6 Na1 104.80(19) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 117.7(3) . . ?
C5 C10 C14 121.8(3) . . ?
C9 C10 C14 120.5(3) . . ?
C6 C11 C13 113.0(3) . . ?
C6 C11 C12 111.4(3) . . ?
C13 C11 C12 108.8(3) . . ?
C6 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 111.3(3) . . ?
C10 C14 C15 111.2(3) . . ?
C16 C14 C15 110.7(3) . . ?
C10 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22_2 C17 C18 124.0(6) . . ?
C22_2 C17 N3 117.2(6) . . ?
C18 C17 N3 118.4(3) . . ?
C18 C17 C22_3 121.0(9) . . ?
N3 C17 C22_3 120.6(9) . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C23 121.4(3) . . ?
C17 C18 C23 120.9(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22_3 C21 C20 122.9(9) . . ?
C20 C21 C22_2 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22_2 C21 H21 119.9 . . ?
C18 C23 C25 113.2(3) . . ?
C18 C23 C24 110.4(3) . . ?
C25 C23 C24 109.4(3) . . ?
C18 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C29 C31 105.7(3) . . ?
C32 C29 C30 108.0(3) . . ?
C31 C29 C30 108.6(3) . . ?
C32 C29 Si2 111.2(3) . . ?
C31 C29 Si2 110.9(3) . . ?
C30 C29 Si2 112.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 107.0(3) . . ?
C35 C33 C34 105.1(4) . . ?
C36 C33 C34 110.1(4) . . ?
C35 C33 Si2 110.5(3) . . ?
C36 C33 Si2 114.8(3) . . ?
C34 C33 Si2 109.0(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C38 107.7(3) . . ?
C40 C37 C39 107.1(3) . . ?
C38 C37 C39 105.1(3) . . ?
C40 C37 Si2 114.3(2) . . ?
C38 C37 Si2 111.5(2) . . ?
C39 C37 Si2 110.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 O2 C50 115.5(15) . . ?
C51 O2 Na1 115.7(10) . . ?
C50 O2 Na1 118.6(10) . . ?
C53 O3 C52 117.9(15) . . ?
C53 O3 Na1 128.4(12) . . ?
C52 O3 Na1 112.2(10) . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 C52 121.4(15) . . ?
O2 C51 H51A 107.0 . . ?
C52 C51 H51A 107.0 . . ?
O2 C51 H51B 107.0 . . ?
C52 C51 H51B 107.0 . . ?
H51A C51 H51B 106.7 . . ?
O3 C52 C51 115.1(15) . . ?
O3 C52 H52A 108.5 . . ?
C51 C52 H52A 108.5 . . ?
O3 C52 H52B 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51D O2D C50D 112.6(7) . . ?
C51D O2D Na1 105.2(5) . . ?
C50D O2D Na1 117.9(4) . . ?
C53D O3D C52D 112.9(7) . . ?
C53D O3D Na1 129.6(6) . . ?
C52D O3D Na1 114.2(5) . . ?
O2D C50D H50D 109.5 . . ?
O2D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
O2D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
O2D C51D C52D 112.8(7) . . ?
O2D C51D Na1 48.6(4) . . ?
C52D C51D Na1 78.4(4) . . ?
O2D C51D H51C 109.0 . . ?
C52D C51D H51C 109.0 . . ?
Na1 C51D H51C 156.0 . . ?
O2D C51D H51D 109.0 . . ?
C52D C51D H51D 109.0 . . ?
Na1 C51D H51D 90.3 . . ?
H51C C51D H51D 107.8 . . ?
O3D C52D C51D 109.8(7) . . ?
O3D C52D H52C 109.7 . . ?
C51D C52D H52C 109.7 . . ?
O3D C52D H52D 109.7 . . ?
C51D C52D H52D 109.7 . . ?
H52C C52D H52D 108.2 . . ?
O3D C53D H53D 109.5 . . ?
O3D C53D H53E 109.5 . . ?
H53D C53D H53E 109.5 . . ?
O3D C53D H53F 109.5 . . ?
H53D C53D H53F 109.5 . . ?
H53E C53D H53F 109.5 . . ?
C41 Si3 C42 103.3(3) . . ?
C41 Si3 C46 105.3(3) . . ?
C42 Si3 C46 113.79(19) . . ?
C41 Si3 Al1 112.85(16) . . ?
C42 Si3 Al1 113.60(12) . . ?
C46 Si3 Al1 107.76(16) . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C45 108.3(4) . . ?
C43 C42 C44 108.3(4) . . ?
C45 C42 C44 107.9(3) . . ?
C43 C42 Si3 107.9(3) . . ?
C45 C42 Si3 111.3(3) . . ?
C44 C42 Si3 113.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C49 109.2(5) . . ?
C47 C46 C48 108.0(4) . . ?
C49 C46 C48 107.5(4) . . ?
C47 C46 Si3 106.3(3) . . ?
C49 C46 Si3 113.1(3) . . ?
C48 C46 Si3 112.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C17 C22_2 C21 116.6(8) . . ?
C17 C22_2 C26_2 121.4(11) . . ?
C21 C22_2 C26_2 122.0(10) . . ?
C28_2 C26_2 C27_2 120.5(13) . . ?
C28_2 C26_2 C22_2 114.9(14) . . ?
C27_2 C26_2 C22_2 113.3(10) . . ?
C28_2 C26_2 H26_2 101.4 . . ?
C27_2 C26_2 H26_2 101.4 . . ?
C22_2 C26_2 H26_2 101.4 . . ?
C26_2 C27_2 H27A_2 109.5 . . ?
C26_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C26_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C26_2 C28_2 H28A_2 109.5 . . ?
C26_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C26_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C21 C22_3 C17 117.1(13) . . ?
C21 C22_3 C26_3 116.7(17) . . ?
C17 C22_3 C26_3 126.0(17) . . ?
C27_3 C26_3 C22_3 123.5(16) . . ?
C27_3 C26_3 C28_3 112.0(17) . . ?
C22_3 C26_3 C28_3 106.0(18) . . ?
C27_3 C26_3 H26_3 104.6 . . ?
C22_3 C26_3 H26_3 104.6 . . ?
C28_3 C26_3 H26_3 104.6 . . ?
C26_3 C27_3 H27A_3 109.5 . . ?
C26_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C26_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
C26_3 C28_3 H28A_3 109.5 . . ?
C26_3 C28_3 H28B_3 109.5 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
C26_3 C28_3 H28C_3 109.5 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?

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
N1 Al1 O1 C1 120.2(2) . . . . ?
Si3 Al1 O1 C1 -109.1(2) . . . . ?
Si1 Al1 O1 C1 10.45(19) . . . . ?
Na1 Al1 O1 C1 101.6(2) . . . . ?
N1 Al1 O1 Na1 18.55(12) . . . . ?
Si3 Al1 O1 Na1 149.30(7) . . . . ?
Si1 Al1 O1 Na1 -91.15(9) . . . . ?
O1 Al1 N1 C2 -173.2(5) . . . . ?
Si3 Al1 N1 C2 66.8(5) . . . . ?
Si1 Al1 N1 C2 -96.4(5) . . . . ?
Na1 Al1 N1 C2 -157.7(5) . . . . ?
O1 Al1 N1 Na1 -15.51(11) . . . . ?
Si3 Al1 N1 Na1 -135.51(7) . . . . ?
Si1 Al1 N1 Na1 61.32(8) . . . . ?
Al1 O1 C1 Si1 -15.9(3) . . . . ?
Na1 O1 C1 Si1 83.5(2) . . . . ?
Al1 O1 C1 Na1 -99.42(15) . . . . ?
Si2 Si1 C1 O1 175.9(2) . . . . ?
Al1 Si1 C1 O1 12.0(2) . . . . ?
Si2 Si1 C1 Na1 -132.23(9) . . . . ?
Al1 Si1 C1 Na1 63.83(9) . . . . ?
Al1 N1 C2 N3 -17.9(7) . . . . ?
Na1 N1 C2 N3 -172.3(3) . . . . ?
Al1 N1 C2 N2 162.9(4) . . . . ?
Na1 N1 C2 N2 8.5(4) . . . . ?
C4 N3 C2 N1 179.1(3) . . . . ?
C17 N3 C2 N1 -4.6(5) . . . . ?
C4 N3 C2 N2 -1.6(3) . . . . ?
C17 N3 C2 N2 174.7(3) . . . . ?
C3 N2 C2 N1 -178.5(3) . . . . ?
C5 N2 C2 N1 -11.5(5) . . . . ?
C3 N2 C2 N3 2.1(3) . . . . ?
C5 N2 C2 N3 169.1(3) . . . . ?
C2 N2 C3 C4 -1.8(4) . . . . ?
C5 N2 C3 C4 -169.2(3) . . . . ?
N2 C3 C4 N3 0.7(4) . . . . ?
C2 N3 C4 C3 0.6(4) . . . . ?
C17 N3 C4 C3 -175.9(3) . . . . ?
C3 N2 C5 C10 73.2(4) . . . . ?
C2 N2 C5 C10 -92.5(4) . . . . ?
C3 N2 C5 C6 -103.0(4) . . . . ?
C2 N2 C5 C6 91.4(4) . . . . ?
C3 N2 C5 Na1 172.6(3) . . . . ?
C2 N2 C5 Na1 7.0(3) . . . . ?
C10 C5 C6 C7 -0.1(4) . . . . ?
N2 C5 C6 C7 175.9(3) . . . . ?
Na1 C5 C6 C7 -83.1(3) . . . . ?
C10 C5 C6 C11 -178.7(3) . . . . ?
N2 C5 C6 C11 -2.7(4) . . . . ?
Na1 C5 C6 C11 98.3(3) . . . . ?
C10 C5 C6 Na1 82.9(3) . . . . ?
N2 C5 C6 Na1 -101.1(2) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C11 C6 C7 C8 177.5(3) . . . . ?
Na1 C6 C7 C8 -74.2(3) . . . . ?
C6 C7 C8 C9 1.5(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C6 C5 C10 C9 0.9(5) . . . . ?
N2 C5 C10 C9 -175.1(3) . . . . ?
Na1 C5 C10 C9 76.9(3) . . . . ?
C6 C5 C10 C14 -179.7(3) . . . . ?
N2 C5 C10 C14 4.4(4) . . . . ?
Na1 C5 C10 C14 -103.6(3) . . . . ?
C8 C9 C10 C5 -0.5(5) . . . . ?
C8 C9 C10 C14 -179.9(3) . . . . ?
C7 C6 C11 C13 22.1(5) . . . . ?
C5 C6 C11 C13 -159.4(3) . . . . ?
Na1 C6 C11 C13 -78.9(3) . . . . ?
C7 C6 C11 C12 -100.7(4) . . . . ?
C5 C6 C11 C12 77.8(4) . . . . ?
Na1 C6 C11 C12 158.3(2) . . . . ?
C5 C10 C14 C16 117.6(4) . . . . ?
C9 C10 C14 C16 -62.9(5) . . . . ?
C5 C10 C14 C15 -118.4(4) . . . . ?
C9 C10 C14 C15 61.0(5) . . . . ?
C4 N3 C17 C22_2 68.0(11) . . . . ?
C2 N3 C17 C22_2 -107.9(11) . . . . ?
C4 N3 C17 C18 -105.1(4) . . . . ?
C2 N3 C17 C18 79.0(4) . . . . ?
C4 N3 C17 C22_3 74.4(16) . . . . ?
C2 N3 C17 C22_3 -101.6(16) . . . . ?
C22_2 C17 C18 C19 5.6(12) . . . . ?
N3 C17 C18 C19 178.2(2) . . . . ?
C22_3 C17 C18 C19 -1.3(16) . . . . ?
C22_2 C17 C18 C23 -171.1(11) . . . . ?
N3 C17 C18 C23 1.5(4) . . . . ?
C22_3 C17 C18 C23 -178.0(16) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C23 C18 C19 C20 176.2(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C22_3 5.9(18) . . . . ?
C19 C20 C21 C22_2 -1.0(11) . . . . ?
C19 C18 C23 C25 23.0(4) . . . . ?
C17 C18 C23 C25 -160.4(3) . . . . ?
C19 C18 C23 C24 -100.0(3) . . . . ?
C17 C18 C23 C24 76.5(4) . . . . ?
C50 O2 C51 C52 -123(2) . . . . ?
Na1 O2 C51 C52 22(3) . . . . ?
C53 O3 C52 C51 -166.0(18) . . . . ?
Na1 O3 C52 C51 27(2) . . . . ?
O2 C51 C52 O3 -34(3) . . . . ?
C50D O2D C51D C52D -178.2(6) . . . . ?
Na1 O2D C51D C52D -48.5(8) . . . . ?
C50D O2D C51D Na1 -129.7(7) . . . . ?
C53D O3D C52D C51D 163.9(7) . . . . ?
Na1 O3D C52D C51D -34.7(9) . . . . ?
O2D C51D C52D O3D 58.0(10) . . . . ?
Na1 C51D C52D O3D 23.0(6) . . . . ?
C18 C17 C22_2 C21 -8(2) . . . . ?
N3 C17 C22_2 C21 179.3(10) . . . . ?
C18 C17 C22_2 C26_2 171.8(10) . . . . ?
N3 C17 C22_2 C26_2 -1(2) . . . . ?
C20 C21 C22_2 C17 6(2) . . . . ?
C20 C21 C22_2 C26_2 -174.2(11) . . . . ?
C17 C22_2 C26_2 C28_2 -138.5(17) . . . . ?
C21 C22_2 C26_2 C28_2 41(2) . . . . ?
C17 C22_2 C26_2 C27_2 77.6(18) . . . . ?
C21 C22_2 C26_2 C27_2 -102.7(17) . . . . ?
C20 C21 C22_3 C17 -7(3) . . . . ?
C20 C21 C22_3 C26_3 175.9(14) . . . . ?
C18 C17 C22_3 C21 5(3) . . . . ?
N3 C17 C22_3 C21 -174.3(16) . . . . ?
C18 C17 C22_3 C26_3 -178.5(19) . . . . ?
N3 C17 C22_3 C26_3 2(3) . . . . ?
C21 C22_3 C26_3 C27_3 -54(3) . . . . ?
C17 C22_3 C26_3 C27_3 130(2) . . . . ?
C21 C22_3 C26_3 C28_3 77(3) . . . . ?
C17 C22_3 C26_3 C28_3 -99(3) . . . . ?
####################################################################### 
# 
# 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_LudMo24_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2499952'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        7
_chemical_name_common            ?
_chemical_formula_sum            'C142 H242 Al2 N18 Na2 O4 Si6'
_chemical_formula_moiety         ?
_chemical_formula_weight         2534.00
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5099(7)
_cell_length_b                   16.7775(8)
_cell_length_c                   21.5228(10)
_cell_angle_alpha                88.188(2)
_cell_angle_beta                 79.160(2)
_cell_angle_gamma                76.431(2)
_cell_volume                     5002.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.639
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.841
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      7s per frame
dx                   45mm

1706 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            101413
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17623
_reflns_number_gt                14295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;A solvent mask was calculated and 335 electrons were found in a volume of 1460 
A^3 in 1 void per unit cell. This is consistent with the presence of six benzene
 and four pentane molecules per asymmetric unit which account for 308 electrons 
per unit cell. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+1.7388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         17623
_refine_ls_number_parameters     1193
_refine_ls_number_restraints     2847
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_vrf_PLAT910_LudMo24_0m_sq       
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.28 Note  
RESPONSE: This seems to be an issue with the measurement strategy. 
Nevertheless, with chemically reasonable bond lengths and angles, 
and the satisfying final R-values, the crystal structure is considered 
to be reliable and suitable for publication.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.023 0.499 1460 335 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.72369(4) 0.69220(3) 0.83856(2) 0.03572(13) Uani 1 1 d . U . . .
Si2 Si 0.83433(3) 0.72448(3) 0.89628(3) 0.04075(13) Uani 1 1 d . U . . .
Si3 Si 0.54793(4) 0.95689(3) 0.73691(2) 0.04351(14) Uani 1 1 d D U . . .
Al1 Al 0.60392(4) 0.80237(3) 0.74507(2) 0.03734(14) Uani 1 1 d D U . . .
Na1 Na 0.52977(6) 0.41992(4) 0.95106(3) 0.04280(18) Uani 1 1 d . . . . .
O1 O 0.66281(9) 0.77355(7) 0.80845(5) 0.0364(3) Uani 1 1 d . U . . .
O2 O 0.57708(11) 0.53771(8) 0.95723(6) 0.0485(3) Uani 1 1 d . U . . .
N4 N 0.40755(15) 0.76847(12) 0.72988(9) 0.0599(5) Uani 1 1 d . U . . .
N5 N 0.41469(12) 0.77017(11) 0.82776(8) 0.0469(4) Uani 1 1 d . U . . .
N6 N 0.76007(12) 0.28883(11) 0.95299(8) 0.0507(4) Uani 1 1 d . U . . .
N7 N 0.65915(12) 0.21621(10) 0.95182(8) 0.0469(4) Uani 1 1 d . U . . .
N8 N 0.47610(12) 0.35008(9) 0.81093(7) 0.0434(4) Uani 1 1 d . U . . .
N9 N 0.35421(14) 0.43484(11) 0.85885(9) 0.0583(5) Uani 1 1 d . U . . .
C1 C 0.64831(14) 0.63691(11) 0.88899(9) 0.0406(4) Uani 1 1 d . U . . .
C2 C 0.61387(13) 0.58740(10) 0.92265(8) 0.0349(4) Uani 1 1 d . U . . .
C30 C 0.92644(15) 0.62148(13) 0.90724(12) 0.0581(5) Uani 1 1 d . U . . .
C31 C 0.99538(19) 0.59400(17) 0.84357(16) 0.0829(8) Uani 1 1 d . U . . .
H31A H 1.036914 0.539799 0.848290 0.124 Uiso 1 1 calc R U . . .
H31B H 1.035393 0.633590 0.831274 0.124 Uiso 1 1 calc R U . . .
H31C H 0.957458 0.591217 0.810861 0.124 Uiso 1 1 calc R U . . .
C32 C 0.98856(18) 0.62740(15) 0.95649(15) 0.0738(7) Uani 1 1 d . U . . .
H32A H 1.032891 0.574133 0.959734 0.111 Uiso 1 1 calc R U . . .
H32B H 0.946765 0.642957 0.997695 0.111 Uiso 1 1 calc R U . . .
H32C H 1.025719 0.668888 0.943509 0.111 Uiso 1 1 calc R U . . .
C33 C 0.87492(17) 0.55242(12) 0.92500(12) 0.0596(6) Uani 1 1 d . U . . .
H33A H 0.922333 0.501689 0.930413 0.089 Uiso 1 1 calc R U . . .
H33B H 0.840743 0.544486 0.891355 0.089 Uiso 1 1 calc R U . . .
H33C H 0.828539 0.566646 0.964677 0.089 Uiso 1 1 calc R U . . .
C34 C 0.76613(14) 0.77291(12) 0.97779(10) 0.0483(5) Uani 1 1 d . U . . .
C35 C 0.82248(17) 0.81917(14) 1.01142(13) 0.0615(6) Uani 1 1 d . U . . .
H35A H 0.783099 0.840801 1.052127 0.092 Uiso 1 1 calc R U . . .
H35B H 0.838105 0.864616 0.985043 0.092 Uiso 1 1 calc R U . . .
H35C H 0.882269 0.781654 1.018583 0.092 Uiso 1 1 calc R U . . .
C36 C 0.73578(17) 0.70673(14) 1.02340(11) 0.0557(5) Uani 1 1 d . U . . .
H36A H 0.695198 0.733086 1.062341 0.084 Uiso 1 1 calc R U . . .
H36B H 0.793470 0.669065 1.033606 0.084 Uiso 1 1 calc R U . . .
H36C H 0.699426 0.676060 1.003171 0.084 Uiso 1 1 calc R U . . .
C37 C 0.67143(15) 0.83269(14) 0.96952(11) 0.0550(5) Uani 1 1 d . U . . .
H37A H 0.635130 0.854396 1.010985 0.083 Uiso 1 1 calc R U . . .
H37B H 0.632827 0.803791 0.949725 0.083 Uiso 1 1 calc R U . . .
H37C H 0.685908 0.878017 0.942554 0.083 Uiso 1 1 calc R U . . .
C38 C 0.89974(15) 0.80031(14) 0.84594(13) 0.0591(6) Uani 1 1 d . U . . .
C39 C 0.9220(2) 0.77655(18) 0.77589(14) 0.0759(7) Uani 1 1 d . U . . .
H39A H 0.949849 0.818039 0.751093 0.114 Uiso 1 1 calc R U . . .
H39B H 0.862288 0.773174 0.762179 0.114 Uiso 1 1 calc R U . . .
H39C H 0.968059 0.723167 0.769418 0.114 Uiso 1 1 calc R U . . .
C40 C 0.83163(18) 0.88582(14) 0.85006(14) 0.0644(6) Uani 1 1 d . U . . .
H40A H 0.861038 0.922355 0.820421 0.097 Uiso 1 1 calc R U . . .
H40B H 0.820156 0.907745 0.893216 0.097 Uiso 1 1 calc R U . . .
H40C H 0.770175 0.881999 0.839182 0.097 Uiso 1 1 calc R U . . .
C41 C 0.99299(18) 0.80911(18) 0.86657(17) 0.0808(8) Uani 1 1 d . U . . .
H41A H 1.022445 0.846852 0.838224 0.121 Uiso 1 1 calc R U . . .
H41B H 1.038203 0.755335 0.864601 0.121 Uiso 1 1 calc R U . . .
H41C H 0.977627 0.830731 0.910005 0.121 Uiso 1 1 calc R U . . .
C51 C 0.46796(15) 0.77596(12) 0.76934(9) 0.0457(4) Uani 1 1 d . U . . .
C52 C 0.32420(16) 0.75830(17) 0.82461(12) 0.0633(6) Uani 1 1 d . U . . .
C53 C 0.3193(2) 0.75718(19) 0.76324(13) 0.0738(7) Uani 1 1 d . U . . .
C54 C 0.44594(14) 0.77610(14) 0.88715(9) 0.0479(5) Uani 1 1 d . U . . .
H54A H 0.446454 0.724773 0.910265 0.072 Uiso 1 1 calc R U . . .
H54B H 0.401463 0.821562 0.912583 0.072 Uiso 1 1 calc R U . . .
H54C H 0.511064 0.785984 0.878803 0.072 Uiso 1 1 calc R U . . .
C55 C 0.25398(18) 0.7480(2) 0.88268(14) 0.0818(8) Uani 1 1 d . U . . .
H55A H 0.200281 0.729685 0.870771 0.123 Uiso 1 1 calc R U . . .
H55B H 0.229254 0.800569 0.905562 0.123 Uiso 1 1 calc R U . . .
H55C H 0.286210 0.707134 0.909914 0.123 Uiso 1 1 calc R U . . .
C56 C 0.2418(3) 0.7432(3) 0.73020(18) 0.1126(13) Uani 1 1 d . U . . .
H56A H 0.186642 0.735013 0.761726 0.169 Uiso 1 1 calc R U . . .
H56B H 0.267143 0.694451 0.702784 0.169 Uiso 1 1 calc R U . . .
H56C H 0.220976 0.791038 0.704570 0.169 Uiso 1 1 calc R U . . .
C57 C 0.4324(2) 0.77016(17) 0.66087(11) 0.0738(7) Uani 1 1 d . U . . .
H57A H 0.380910 0.808742 0.644444 0.111 Uiso 1 1 calc R U . . .
H57B H 0.439923 0.715212 0.643519 0.111 Uiso 1 1 calc R U . . .
H57C H 0.493080 0.787650 0.648377 0.111 Uiso 1 1 calc R U . . .
C58 C 0.66597(14) 0.29570(12) 0.95049(9) 0.0440(4) Uani 1 1 d . U . . .
C59 C 0.81057(17) 0.20850(15) 0.95585(13) 0.0658(6) Uani 1 1 d . U . . .
C60 C 0.74566(17) 0.16213(14) 0.95503(13) 0.0634(6) Uani 1 1 d . U . . .
C61 C 0.80216(18) 0.36004(15) 0.95274(12) 0.0603(6) Uani 1 1 d . U . . .
H61A H 0.856243 0.355256 0.917038 0.090 Uiso 1 1 calc R U . . .
H61B H 0.825343 0.362389 0.992419 0.090 Uiso 1 1 calc R U . . .
H61C H 0.753070 0.410156 0.948605 0.090 Uiso 1 1 calc R U . . .
C62 C 0.9149(2) 0.1858(2) 0.9599(2) 0.0988(11) Uani 1 1 d . U . . .
H62A H 0.935621 0.126236 0.963880 0.148 Uiso 1 1 calc R U . . .
H62B H 0.924989 0.212892 0.996887 0.148 Uiso 1 1 calc R U . . .
H62C H 0.952703 0.203410 0.921492 0.148 Uiso 1 1 calc R U . . .
C63 C 0.7550(2) 0.07090(16) 0.9574(2) 0.0999(11) Uani 1 1 d . U . . .
H63A H 0.822362 0.043032 0.957629 0.150 Uiso 1 1 calc R U . . .
H63B H 0.734984 0.052917 0.920197 0.150 Uiso 1 1 calc R U . . .
H63C H 0.713868 0.057329 0.995867 0.150 Uiso 1 1 calc R U . . .
C64 C 0.56944(16) 0.19234(14) 0.94938(11) 0.0534(5) Uani 1 1 d . U . . .
H64A H 0.554036 0.158158 0.985840 0.080 Uiso 1 1 calc R U . . .
H64B H 0.576974 0.161261 0.910226 0.080 Uiso 1 1 calc R U . . .
H64C H 0.517069 0.241571 0.950431 0.080 Uiso 1 1 calc R U . . .
C65 C 0.44317(16) 0.39327(12) 0.86609(9) 0.0461(4) Uani 1 1 d . U . . .
C66 C 0.41039(18) 0.36513(13) 0.77023(11) 0.0562(5) Uani 1 1 d . U . . .
C67 C 0.33330(19) 0.41907(16) 0.80032(13) 0.0677(6) Uani 1 1 d . U . . .
C68 C 0.57316(16) 0.29921(12) 0.79437(10) 0.0498(5) Uani 1 1 d . U . . .
H68A H 0.570058 0.243610 0.783839 0.075 Uiso 1 1 calc R U . . .
H68B H 0.606251 0.297217 0.830308 0.075 Uiso 1 1 calc R U . . .
H68C H 0.608723 0.322434 0.757784 0.075 Uiso 1 1 calc R U . . .
C69 C 0.4301(2) 0.32453(16) 0.70703(13) 0.0776(8) Uani 1 1 d . U . . .
H69A H 0.376071 0.346237 0.685209 0.116 Uiso 1 1 calc R U . . .
H69B H 0.437590 0.265267 0.712370 0.116 Uiso 1 1 calc R U . . .
H69C H 0.489455 0.335379 0.681902 0.116 Uiso 1 1 calc R U . . .
C70 C 0.2408(3) 0.4606(3) 0.7794(2) 0.1201(14) Uani 1 1 d . U . . .
H70A H 0.244001 0.445225 0.735393 0.180 Uiso 1 1 calc R U . . .
H70B H 0.231380 0.520210 0.782821 0.180 Uiso 1 1 calc R U . . .
H70C H 0.186686 0.443512 0.806445 0.180 Uiso 1 1 calc R U . . .
C71 C 0.2902(2) 0.49249(18) 0.90565(13) 0.0848(9) Uani 1 1 d . U . . .
H71A H 0.228685 0.476334 0.917910 0.127 Uiso 1 1 calc R U . . .
H71B H 0.278809 0.547574 0.887705 0.127 Uiso 1 1 calc R U . . .
H71C H 0.319859 0.492532 0.942966 0.127 Uiso 1 1 calc R U . . .
N1 N 0.6717(5) 0.7451(7) 0.6741(4) 0.0360(15) Uani 0.555(7) 1 d D U P A 1
C3 C 0.7005(5) 0.6956(4) 0.6282(3) 0.0404(14) Uani 0.555(7) 1 d D U P A 1
N2 N 0.7132(4) 0.7132(4) 0.5617(3) 0.0482(13) Uani 0.555(7) 1 d D U P A 1
C4 C 0.7429(5) 0.6399(4) 0.5260(3) 0.0550(13) Uani 0.555(7) 1 d D U P A 1
H4 H 0.754095 0.635975 0.481106 0.066 Uiso 0.555(7) 1 calc R U P A 1
C5 C 0.7526(5) 0.5771(3) 0.5650(2) 0.0531(12) Uani 0.555(7) 1 d D U P A 1
H5 H 0.772813 0.520834 0.552865 0.064 Uiso 0.555(7) 1 calc R U P A 1
N3 N 0.7282(4) 0.6076(3) 0.6272(2) 0.0433(10) Uani 0.555(7) 1 d D U P A 1
C6 C 0.7203(6) 0.7914(4) 0.5338(3) 0.0518(15) Uani 0.555(7) 1 d D U P A 1
C7 C 0.8038(5) 0.8181(4) 0.5350(3) 0.0577(15) Uani 0.555(7) 1 d D U P A 1
C8 C 0.8107(6) 0.8938(5) 0.5065(4) 0.0795(19) Uani 0.555(7) 1 d D U P A 1
H8 H 0.866800 0.913807 0.506385 0.095 Uiso 0.555(7) 1 calc R U P A 1
C9 C 0.7375(6) 0.9389(5) 0.4791(4) 0.088(2) Uani 0.555(7) 1 d D U P A 1
H9 H 0.742610 0.990962 0.462030 0.105 Uiso 0.555(7) 1 calc R U P A 1
C10 C 0.6559(7) 0.9104(5) 0.4756(4) 0.074(2) Uani 0.555(7) 1 d D U P A 1
H10 H 0.608217 0.940963 0.453726 0.089 Uiso 0.555(7) 1 calc R U P A 1
C11 C 0.6443(5) 0.8355(4) 0.5048(4) 0.0575(16) Uani 0.555(7) 1 d D U P A 1
C12 C 0.8875(5) 0.7656(5) 0.5609(4) 0.0608(18) Uani 0.555(7) 1 d D U P A 1
H12 H 0.863186 0.728014 0.593576 0.073 Uiso 0.555(7) 1 calc R U P A 1
C13 C 0.9477(6) 0.8145(6) 0.5890(4) 0.077(2) Uani 0.555(7) 1 d D U P A 1
H13A H 0.996676 0.776648 0.608113 0.115 Uiso 0.555(7) 1 calc R U P A 1
H13B H 0.905327 0.852928 0.621390 0.115 Uiso 0.555(7) 1 calc R U P A 1
H13C H 0.979317 0.845112 0.555365 0.115 Uiso 0.555(7) 1 calc R U P A 1
C14 C 0.9583(5) 0.7148(5) 0.5062(4) 0.085(2) Uani 0.555(7) 1 d D U P A 1
H14A H 1.015232 0.683411 0.521754 0.127 Uiso 0.555(7) 1 calc R U P A 1
H14B H 0.978198 0.751596 0.472691 0.127 Uiso 0.555(7) 1 calc R U P A 1
H14C H 0.926720 0.676999 0.489173 0.127 Uiso 0.555(7) 1 calc R U P A 1
C15 C 0.5579(6) 0.8036(5) 0.4990(3) 0.0610(18) Uani 0.555(7) 1 d D U P A 1
H15 H 0.552687 0.759280 0.530787 0.073 Uiso 0.555(7) 1 calc R U P A 1
C16 C 0.5714(7) 0.7659(6) 0.4325(4) 0.090(2) Uani 0.555(7) 1 d D U P A 1
H16A H 0.515833 0.743335 0.429625 0.135 Uiso 0.555(7) 1 calc R U P A 1
H16B H 0.630379 0.722005 0.424972 0.135 Uiso 0.555(7) 1 calc R U P A 1
H16C H 0.576593 0.808408 0.400585 0.135 Uiso 0.555(7) 1 calc R U P A 1
C17 C 0.4637(6) 0.8684(7) 0.5110(5) 0.072(2) Uani 0.555(7) 1 d D U P A 1
H17A H 0.409837 0.842794 0.510180 0.108 Uiso 0.555(7) 1 calc R U P A 1
H17B H 0.465076 0.910099 0.478118 0.108 Uiso 0.555(7) 1 calc R U P A 1
H17C H 0.455439 0.894318 0.552532 0.108 Uiso 0.555(7) 1 calc R U P A 1
C18 C 0.7527(5) 0.5564(4) 0.6793(2) 0.0430(12) Uani 0.555(7) 1 d D U P A 1
C19 C 0.6794(5) 0.5350(4) 0.7240(3) 0.0461(12) Uani 0.555(7) 1 d D U P A 1
C20 C 0.7061(5) 0.4819(5) 0.7727(3) 0.0502(15) Uani 0.555(7) 1 d D U P A 1
H20 H 0.657786 0.466598 0.803802 0.060 Uiso 0.555(7) 1 calc R U P A 1
C21 C 0.8025(5) 0.4519(4) 0.7754(4) 0.0576(15) Uani 0.555(7) 1 d D U P A 1
H21 H 0.820154 0.415954 0.808409 0.069 Uiso 0.555(7) 1 calc R U P A 1
C22 C 0.8729(5) 0.4737(4) 0.7308(3) 0.0584(13) Uani 0.555(7) 1 d D U P A 1
H22 H 0.938730 0.452693 0.733550 0.070 Uiso 0.555(7) 1 calc R U P A 1
C23 C 0.8496(4) 0.5262(3) 0.6814(3) 0.0483(12) Uani 0.555(7) 1 d D U P A 1
C24 C 0.5749(5) 0.5665(4) 0.7185(3) 0.0453(13) Uani 0.555(7) 1 d D U P A 1
H24 H 0.566852 0.624835 0.704741 0.054 Uiso 0.555(7) 1 calc R U P A 1
C25 C 0.5033(5) 0.5658(6) 0.7801(4) 0.0526(15) Uani 0.555(7) 1 d D U P A 1
H25A H 0.438062 0.592080 0.773551 0.079 Uiso 0.555(7) 1 calc R U P A 1
H25B H 0.520161 0.595912 0.812938 0.079 Uiso 0.555(7) 1 calc R U P A 1
H25C H 0.505671 0.509077 0.793315 0.079 Uiso 0.555(7) 1 calc R U P A 1
C26 C 0.5487(5) 0.5184(4) 0.6663(3) 0.0584(13) Uani 0.555(7) 1 d D U P A 1
H26A H 0.479493 0.536734 0.665907 0.088 Uiso 0.555(7) 1 calc R U P A 1
H26B H 0.564413 0.459593 0.675182 0.088 Uiso 0.555(7) 1 calc R U P A 1
H26C H 0.585555 0.528527 0.625000 0.088 Uiso 0.555(7) 1 calc R U P A 1
C27 C 0.9306(5) 0.5491(3) 0.6337(3) 0.0558(14) Uani 0.555(7) 1 d D U P A 1
H27 H 0.900665 0.587599 0.602810 0.067 Uiso 0.555(7) 1 calc R U P A 1
C28 C 0.9965(5) 0.4737(4) 0.5966(4) 0.0819(19) Uani 0.555(7) 1 d D U P A 1
H28A H 1.046635 0.490935 0.565709 0.123 Uiso 0.555(7) 1 calc R U P A 1
H28B H 0.958140 0.447306 0.574566 0.123 Uiso 0.555(7) 1 calc R U P A 1
H28C H 1.026724 0.434864 0.625990 0.123 Uiso 0.555(7) 1 calc R U P A 1
C29 C 0.9910(6) 0.5933(5) 0.6658(4) 0.084(2) Uani 0.555(7) 1 d D U P A 1
H29A H 1.035228 0.615258 0.633419 0.126 Uiso 0.555(7) 1 calc R U P A 1
H29B H 1.028294 0.554418 0.692004 0.126 Uiso 0.555(7) 1 calc R U P A 1
H29C H 0.948138 0.638287 0.692509 0.126 Uiso 0.555(7) 1 calc R U P A 1
N1D N 0.6453(7) 0.7486(9) 0.6705(5) 0.0332(17) Uani 0.445(7) 1 d D U P A 2
C3D C 0.6669(6) 0.6972(5) 0.6278(4) 0.0362(16) Uani 0.445(7) 1 d D U P A 2
N2D N 0.6764(5) 0.7110(4) 0.5615(3) 0.0393(13) Uani 0.445(7) 1 d D U P A 2
C4D C 0.6966(6) 0.6386(4) 0.5274(3) 0.0487(15) Uani 0.445(7) 1 d D U P A 2
H4D H 0.705671 0.633485 0.482666 0.058 Uiso 0.445(7) 1 calc R U P A 2
C5D C 0.7010(6) 0.5786(4) 0.5677(3) 0.0496(15) Uani 0.445(7) 1 d D U P A 2
H5D H 0.714261 0.522082 0.556889 0.060 Uiso 0.445(7) 1 calc R U P A 2
N3D N 0.6834(5) 0.6104(3) 0.6287(2) 0.0404(12) Uani 0.445(7) 1 d D U P A 2
C6D C 0.6834(5) 0.7876(5) 0.5322(4) 0.0421(15) Uani 0.445(7) 1 d D U P A 2
C7D C 0.7703(6) 0.8123(5) 0.5270(4) 0.0493(17) Uani 0.445(7) 1 d D U P A 2
C8D C 0.7796(6) 0.8829(5) 0.4924(4) 0.0632(19) Uani 0.445(7) 1 d D U P A 2
H8D H 0.837699 0.901217 0.487494 0.076 Uiso 0.445(7) 1 calc R U P A 2
C9D C 0.7044(6) 0.9257(5) 0.4653(4) 0.0624(19) Uani 0.445(7) 1 d D U P A 2
H9D H 0.711342 0.973470 0.441763 0.075 Uiso 0.445(7) 1 calc R U P A 2
C10D C 0.6184(6) 0.9007(5) 0.4718(5) 0.0571(18) Uani 0.445(7) 1 d D U P A 2
H10D H 0.566704 0.933023 0.454167 0.069 Uiso 0.445(7) 1 calc R U P A 2
C11D C 0.6066(6) 0.8291(5) 0.5035(4) 0.0447(16) Uani 0.445(7) 1 d D U P A 2
C12D C 0.8546(6) 0.7636(7) 0.5542(5) 0.057(2) Uani 0.445(7) 1 d D U P A 2
H12D H 0.826065 0.733105 0.590615 0.068 Uiso 0.445(7) 1 calc R U P A 2
C13D C 0.9120(8) 0.8133(9) 0.5813(7) 0.080(3) Uani 0.445(7) 1 d D U P A 2
H13D H 0.949493 0.779238 0.609908 0.120 Uiso 0.445(7) 1 calc R U P A 2
H13E H 0.867993 0.860709 0.604701 0.120 Uiso 0.445(7) 1 calc R U P A 2
H13F H 0.955930 0.832345 0.546821 0.120 Uiso 0.445(7) 1 calc R U P A 2
C14D C 0.9175(7) 0.6986(5) 0.5074(4) 0.068(2) Uani 0.445(7) 1 d D U P A 2
H14D H 0.973674 0.669623 0.524994 0.102 Uiso 0.445(7) 1 calc R U P A 2
H14E H 0.939345 0.724581 0.467726 0.102 Uiso 0.445(7) 1 calc R U P A 2
H14F H 0.880370 0.659484 0.499362 0.102 Uiso 0.445(7) 1 calc R U P A 2
C15D C 0.5174(5) 0.7978(5) 0.5057(4) 0.0479(16) Uani 0.445(7) 1 d D U P A 2
H15D H 0.514773 0.756259 0.539945 0.057 Uiso 0.445(7) 1 calc R U P A 2
C16D C 0.5241(7) 0.7553(7) 0.4422(4) 0.070(2) Uani 0.445(7) 1 d D U P A 2
H16D H 0.467342 0.732551 0.443797 0.104 Uiso 0.445(7) 1 calc R U P A 2
H16E H 0.582588 0.710899 0.434285 0.104 Uiso 0.445(7) 1 calc R U P A 2
H16F H 0.526640 0.795216 0.408084 0.104 Uiso 0.445(7) 1 calc R U P A 2
C17D C 0.4257(6) 0.8654(7) 0.5195(6) 0.0533(19) Uani 0.445(7) 1 d D U P A 2
H17D H 0.369402 0.841270 0.525118 0.080 Uiso 0.445(7) 1 calc R U P A 2
H17E H 0.423768 0.903581 0.484106 0.080 Uiso 0.445(7) 1 calc R U P A 2
H17F H 0.424668 0.895032 0.558269 0.080 Uiso 0.445(7) 1 calc R U P A 2
C18D C 0.7098(6) 0.5587(4) 0.6799(3) 0.0417(14) Uani 0.445(7) 1 d D U P A 2
C19D C 0.6369(6) 0.5414(4) 0.7267(3) 0.0421(15) Uani 0.445(7) 1 d D U P A 2
C20D C 0.6643(6) 0.4882(5) 0.7745(4) 0.0500(18) Uani 0.445(7) 1 d D U P A 2
H20D H 0.616289 0.476492 0.807670 0.060 Uiso 0.445(7) 1 calc R U P A 2
C21D C 0.7595(7) 0.4525(6) 0.7744(3) 0.0533(19) Uani 0.445(7) 1 d D U P A 2
H21D H 0.776430 0.415949 0.807193 0.064 Uiso 0.445(7) 1 calc R U P A 2
C22D C 0.8302(6) 0.4687(5) 0.7279(3) 0.0564(17) Uani 0.445(7) 1 d D U P A 2
H22D H 0.895845 0.443001 0.728154 0.068 Uiso 0.445(7) 1 calc R U P A 2
C23D C 0.8057(6) 0.5242(4) 0.6790(3) 0.0461(15) Uani 0.445(7) 1 d D U P A 2
C24D C 0.5317(6) 0.5765(6) 0.7251(4) 0.0526(17) Uani 0.445(7) 1 d D U P A 2
H24D H 0.525610 0.634479 0.710793 0.063 Uiso 0.445(7) 1 calc R U P A 2
C25D C 0.4648(7) 0.5789(8) 0.7886(5) 0.066(2) Uani 0.445(7) 1 d D U P A 2
H25D H 0.398840 0.606245 0.784221 0.098 Uiso 0.445(7) 1 calc R U P A 2
H25E H 0.485886 0.609255 0.819352 0.098 Uiso 0.445(7) 1 calc R U P A 2
H25F H 0.466393 0.522833 0.803378 0.098 Uiso 0.445(7) 1 calc R U P A 2
C26D C 0.4967(7) 0.5311(6) 0.6763(4) 0.070(2) Uani 0.445(7) 1 d D U P A 2
H26D H 0.426347 0.548958 0.681247 0.105 Uiso 0.445(7) 1 calc R U P A 2
H26E H 0.514940 0.471893 0.683019 0.105 Uiso 0.445(7) 1 calc R U P A 2
H26F H 0.526526 0.543642 0.633467 0.105 Uiso 0.445(7) 1 calc R U P A 2
C27D C 0.8865(6) 0.5435(4) 0.6296(3) 0.0560(17) Uani 0.445(7) 1 d D U P A 2
H27D H 0.856108 0.584983 0.600555 0.067 Uiso 0.445(7) 1 calc R U P A 2
C28D C 0.9427(7) 0.4671(5) 0.5891(4) 0.085(3) Uani 0.445(7) 1 d D U P A 2
H28D H 0.990887 0.482461 0.555530 0.127 Uiso 0.445(7) 1 calc R U P A 2
H28E H 0.897827 0.444437 0.570199 0.127 Uiso 0.445(7) 1 calc R U P A 2
H28F H 0.975236 0.425728 0.615957 0.127 Uiso 0.445(7) 1 calc R U P A 2
C29D C 0.9546(6) 0.5812(7) 0.6583(4) 0.071(2) Uani 0.445(7) 1 d D U P A 2
H29D H 1.005585 0.592350 0.624631 0.106 Uiso 0.445(7) 1 calc R U P A 2
H29E H 0.983615 0.543018 0.688459 0.106 Uiso 0.445(7) 1 calc R U P A 2
H29F H 0.918642 0.632606 0.680182 0.106 Uiso 0.445(7) 1 calc R U P A 2
C42 C 0.4417(6) 0.9782(5) 0.6892(4) 0.072(2) Uani 0.511(5) 1 d D U P B 1
H42A H 0.413379 1.037295 0.689131 0.108 Uiso 0.511(5) 1 calc R U P B 1
H42B H 0.392196 0.949702 0.709089 0.108 Uiso 0.511(5) 1 calc R U P B 1
H42C H 0.466556 0.958247 0.645530 0.108 Uiso 0.511(5) 1 calc R U P B 1
C43 C 0.4825(4) 1.0110(4) 0.8173(3) 0.0373(12) Uani 0.511(5) 1 d D U P B 1
C44 C 0.3822(4) 0.9924(4) 0.8363(3) 0.0620(15) Uani 0.511(5) 1 d D U P B 1
H44A H 0.351987 1.015472 0.878519 0.093 Uiso 0.511(5) 1 calc R U P B 1
H44B H 0.388726 0.932914 0.836802 0.093 Uiso 0.511(5) 1 calc R U P B 1
H44C H 0.341894 1.016980 0.805692 0.093 Uiso 0.511(5) 1 calc R U P B 1
C45 C 0.4629(5) 1.1062(3) 0.8146(3) 0.0519(14) Uani 0.511(5) 1 d D U P B 1
H45A H 0.422417 1.129857 0.854454 0.078 Uiso 0.511(5) 1 calc R U P B 1
H45B H 0.429577 1.125707 0.779467 0.078 Uiso 0.511(5) 1 calc R U P B 1
H45C H 0.524260 1.122961 0.808227 0.078 Uiso 0.511(5) 1 calc R U P B 1
C46 C 0.5407(4) 0.9825(4) 0.8685(3) 0.0533(13) Uani 0.511(5) 1 d D U P B 1
H46A H 0.503686 1.005920 0.909285 0.080 Uiso 0.511(5) 1 calc R U P B 1
H46B H 0.601280 1.000618 0.858829 0.080 Uiso 0.511(5) 1 calc R U P B 1
H46C H 0.554925 0.922526 0.870449 0.080 Uiso 0.511(5) 1 calc R U P B 1
C47 C 0.6402(4) 1.0098(4) 0.6912(3) 0.0533(13) Uani 0.511(5) 1 d D U P B 1
C48 C 0.6065(12) 1.1014(6) 0.6736(7) 0.083(3) Uani 0.511(5) 1 d D U P B 1
H48A H 0.657932 1.117470 0.643044 0.124 Uiso 0.511(5) 1 calc R U P B 1
H48B H 0.591667 1.135825 0.711749 0.124 Uiso 0.511(5) 1 calc R U P B 1
H48C H 0.548607 1.108537 0.654784 0.124 Uiso 0.511(5) 1 calc R U P B 1
C49 C 0.6801(6) 0.9621(3) 0.6288(3) 0.099(3) Uani 0.511(5) 1 d D U P B 1
H49A H 0.738024 0.979114 0.607195 0.149 Uiso 0.511(5) 1 calc R U P B 1
H49B H 0.631262 0.973339 0.601819 0.149 Uiso 0.511(5) 1 calc R U P B 1
H49C H 0.696684 0.903237 0.637340 0.149 Uiso 0.511(5) 1 calc R U P B 1
C50 C 0.7226(5) 1.0049(5) 0.7272(3) 0.093(3) Uani 0.511(5) 1 d D U P B 1
H50A H 0.769123 1.034070 0.703750 0.140 Uiso 0.511(5) 1 calc R U P B 1
H50B H 0.754874 0.947285 0.731578 0.140 Uiso 0.511(5) 1 calc R U P B 1
H50C H 0.696792 1.030091 0.769199 0.140 Uiso 0.511(5) 1 calc R U P B 1
C42D C 0.4880(6) 0.9780(5) 0.6660(3) 0.0657(19) Uani 0.489(5) 1 d D U P B 2
H42D H 0.457985 1.036689 0.664777 0.099 Uiso 0.489(5) 1 calc R U P B 2
H42E H 0.438423 0.946511 0.668918 0.099 Uiso 0.489(5) 1 calc R U P B 2
H42F H 0.536282 0.961936 0.627444 0.099 Uiso 0.489(5) 1 calc R U P B 2
C43D C 0.4546(6) 1.0119(5) 0.8063(4) 0.071(2) Uani 0.489(5) 1 d D U P B 2
C44D C 0.3598(5) 0.9839(5) 0.8063(5) 0.093(2) Uani 0.489(5) 1 d D U P B 2
H44D H 0.309999 1.010954 0.841386 0.139 Uiso 0.489(5) 1 calc R U P B 2
H44E H 0.371614 0.924297 0.811442 0.139 Uiso 0.489(5) 1 calc R U P B 2
H44F H 0.338067 0.998728 0.766191 0.139 Uiso 0.489(5) 1 calc R U P B 2
C45D C 0.4240(7) 1.1053(4) 0.8008(5) 0.091(3) Uani 0.489(5) 1 d D U P B 2
H45D H 0.371230 1.127420 0.835858 0.136 Uiso 0.489(5) 1 calc R U P B 2
H45E H 0.402238 1.119098 0.760527 0.136 Uiso 0.489(5) 1 calc R U P B 2
H45F H 0.479004 1.129230 0.802466 0.136 Uiso 0.489(5) 1 calc R U P B 2
C46D C 0.4849(7) 0.9915(4) 0.8690(3) 0.087(2) Uani 0.489(5) 1 d D U P B 2
H46D H 0.436360 1.023341 0.902593 0.131 Uiso 0.489(5) 1 calc R U P B 2
H46E H 0.547225 1.004972 0.868383 0.131 Uiso 0.489(5) 1 calc R U P B 2
H46F H 0.490884 0.932823 0.876988 0.131 Uiso 0.489(5) 1 calc R U P B 2
C47D C 0.6547(5) 1.0143(4) 0.7160(3) 0.0486(13) Uani 0.489(5) 1 d D U P B 2
C48D C 0.6277(10) 1.0886(5) 0.6746(6) 0.060(2) Uani 0.489(5) 1 d D U P B 2
H48D H 0.679719 1.117914 0.667313 0.090 Uiso 0.489(5) 1 calc R U P B 2
H48E H 0.567933 1.125292 0.695977 0.090 Uiso 0.489(5) 1 calc R U P B 2
H48F H 0.618232 1.070298 0.633960 0.090 Uiso 0.489(5) 1 calc R U P B 2
C49D C 0.7424(4) 0.9536(3) 0.6800(3) 0.0620(15) Uani 0.489(5) 1 d D U P B 2
H49D H 0.794246 0.981928 0.665094 0.093 Uiso 0.489(5) 1 calc R U P B 2
H49E H 0.724847 0.930927 0.643725 0.093 Uiso 0.489(5) 1 calc R U P B 2
H49F H 0.764642 0.909118 0.708169 0.093 Uiso 0.489(5) 1 calc R U P B 2
C50D C 0.6865(4) 1.0437(3) 0.7747(3) 0.0651(15) Uani 0.489(5) 1 d D U P B 2
H50D H 0.746885 1.061430 0.761232 0.098 Uiso 0.489(5) 1 calc R U P B 2
H50E H 0.696499 0.998535 0.804564 0.098 Uiso 0.489(5) 1 calc R U P B 2
H50F H 0.636305 1.089717 0.795383 0.098 Uiso 0.489(5) 1 calc R U P B 2
H1 H 0.7835(15) 0.6412(13) 0.7913(10) 0.050(6) Uiso 1 1 d . . . . .


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 O1 1.6300(13) . ?
Si1 C1 1.7891(19) . ?
Si1 Si2 2.3694(7) . ?
Si1 H1 1.38(2) . ?
Si2 C34 1.944(2) . ?
Si2 C38 1.946(2) . ?
Si2 C30 1.959(2) . ?
Si3 C42D 1.879(7) . ?
Si3 C47 1.886(6) . ?
Si3 C43D 1.912(7) . ?
Si3 C43 1.948(6) . ?
Si3 C42 1.968(7) . ?
Si3 C47D 1.984(6) . ?
Si3 Al1 2.5393(7) . ?
Al1 O1 1.7399(13) . ?
Al1 N1D 1.796(8) . ?
Al1 N1 1.819(7) . ?
Al1 C51 2.090(2) . ?
Na1 O2 2.2542(15) . ?
Na1 O2 2.2859(15) 2_667 ?
Na1 C65 2.511(2) . ?
Na1 C58 2.512(2) . ?
Na1 C2 3.1169(19) 2_667 ?
Na1 Na1 3.3148(14) 2_667 ?
O2 C2 1.247(2) . ?
N4 C51 1.358(3) . ?
N4 C53 1.397(3) . ?
N4 C57 1.462(3) . ?
N5 C51 1.360(3) . ?
N5 C52 1.387(3) . ?
N5 C54 1.448(2) . ?
N6 C58 1.354(3) . ?
N6 C59 1.380(3) . ?
N6 C61 1.463(3) . ?
N7 C58 1.359(3) . ?
N7 C60 1.378(3) . ?
N7 C64 1.459(3) . ?
N8 C65 1.357(2) . ?
N8 C66 1.388(3) . ?
N8 C68 1.451(3) . ?
N9 C65 1.350(3) . ?
N9 C67 1.397(3) . ?
N9 C71 1.449(3) . ?
C1 C2 1.219(3) . ?
C30 C33 1.522(3) . ?
C30 C32 1.534(3) . ?
C30 C31 1.549(4) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.533(3) . ?
C34 C37 1.536(3) . ?
C34 C36 1.545(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.527(4) . ?
C38 C40 1.534(3) . ?
C38 C41 1.541(3) . ?
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 . ?
C52 C53 1.337(4) . ?
C52 C55 1.490(4) . ?
C53 C56 1.504(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 C60 1.358(3) . ?
C59 C62 1.490(4) . ?
C60 C63 1.505(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 C67 1.334(3) . ?
C66 C69 1.489(3) . ?
C67 C70 1.503(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N1 C3 1.254(7) . ?
C3 N3 1.436(7) . ?
C3 N2 1.439(7) . ?
N2 C4 1.406(7) . ?
N2 C6 1.443(7) . ?
C4 C5 1.325(7) . ?
C4 H4 0.9500 . ?
C5 N3 1.400(6) . ?
C5 H5 0.9500 . ?
N3 C18 1.438(6) . ?
C6 C7 1.390(7) . ?
C6 C11 1.414(7) . ?
C7 C8 1.409(8) . ?
C7 C12 1.511(7) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(8) . ?
C10 H10 0.9500 . ?
C11 C15 1.501(8) . ?
C12 C13 1.539(8) . ?
C12 C14 1.539(8) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.518(8) . ?
C15 C16 1.544(8) . ?
C15 H15 1.0000 . ?
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 C23 1.387(6) . ?
C18 C19 1.399(7) . ?
C19 C20 1.404(7) . ?
C19 C24 1.511(6) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.522(7) . ?
C24 C25 1.524(7) . ?
C24 C26 1.556(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.536(7) . ?
C27 C29 1.536(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1D C3D 1.226(9) . ?
C3D N3D 1.420(8) . ?
C3D N2D 1.424(8) . ?
N2D C4D 1.381(8) . ?
N2D C6D 1.430(8) . ?
C4D C5D 1.306(7) . ?
C4D H4D 0.9500 . ?
C5D N3D 1.389(7) . ?
C5D H5D 0.9500 . ?
N3D C18D 1.434(7) . ?
C6D C7D 1.403(8) . ?
C6D C11D 1.405(8) . ?
C7D C8D 1.400(9) . ?
C7D C12D 1.508(8) . ?
C8D C9D 1.375(9) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.388(8) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.393(8) . ?
C10D H10D 0.9500 . ?
C11D C15D 1.499(8) . ?
C12D C13D 1.506(9) . ?
C12D C14D 1.514(10) . ?
C12D H12D 1.0000 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
C14D H14D 0.9800 . ?
C14D H14E 0.9800 . ?
C14D H14F 0.9800 . ?
C15D C17D 1.520(8) . ?
C15D C16D 1.538(9) . ?
C15D H15D 1.0000 . ?
C16D H16D 0.9800 . ?
C16D H16E 0.9800 . ?
C16D H16F 0.9800 . ?
C17D H17D 0.9800 . ?
C17D H17E 0.9800 . ?
C17D H17F 0.9800 . ?
C18D C23D 1.372(7) . ?
C18D C19D 1.394(8) . ?
C19D C20D 1.394(8) . ?
C19D C24D 1.509(8) . ?
C20D C21D 1.370(8) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.362(8) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.424(8) . ?
C22D H22D 0.9500 . ?
C23D C27D 1.516(8) . ?
C24D C25D 1.516(9) . ?
C24D C26D 1.541(9) . ?
C24D H24D 1.0000 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C27D C29D 1.518(9) . ?
C27D C28D 1.544(8) . ?
C27D H27D 1.0000 . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29D H29D 0.9800 . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.510(6) . ?
C43 C44 1.538(6) . ?
C43 C45 1.557(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.527(7) . ?
C47 C49 1.530(7) . ?
C47 C48 1.557(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
C43D C46D 1.501(8) . ?
C43D C45D 1.534(9) . ?
C43D C44D 1.554(9) . ?
C44D H44D 0.9800 . ?
C44D H44E 0.9800 . ?
C44D H44F 0.9800 . ?
C45D H45D 0.9800 . ?
C45D H45E 0.9800 . ?
C45D H45F 0.9800 . ?
C46D H46D 0.9800 . ?
C46D H46E 0.9800 . ?
C46D H46F 0.9800 . ?
C47D C49D 1.525(7) . ?
C47D C48D 1.528(8) . ?
C47D C50D 1.557(7) . ?
C48D H48D 0.9800 . ?
C48D H48E 0.9800 . ?
C48D H48F 0.9800 . ?
C49D H49D 0.9800 . ?
C49D H49E 0.9800 . ?
C49D H49F 0.9800 . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C1 113.06(8) . . ?
O1 Si1 Si2 111.92(5) . . ?
C1 Si1 Si2 108.48(6) . . ?
O1 Si1 H1 110.4(9) . . ?
C1 Si1 H1 110.0(9) . . ?
Si2 Si1 H1 102.4(9) . . ?
C34 Si2 C38 111.12(10) . . ?
C34 Si2 C30 110.76(10) . . ?
C38 Si2 C30 110.48(10) . . ?
C34 Si2 Si1 109.96(6) . . ?
C38 Si2 Si1 107.58(8) . . ?
C30 Si2 Si1 106.80(7) . . ?
C42D Si3 C43D 105.5(3) . . ?
C47 Si3 C43 113.2(3) . . ?
C47 Si3 C42 105.0(3) . . ?
C43 Si3 C42 100.9(3) . . ?
C42D Si3 C47D 102.5(3) . . ?
C43D Si3 C47D 109.6(3) . . ?
C42D Si3 Al1 107.5(2) . . ?
C47 Si3 Al1 115.39(18) . . ?
C43D Si3 Al1 116.5(3) . . ?
C43 Si3 Al1 113.5(2) . . ?
C42 Si3 Al1 107.2(2) . . ?
C47D Si3 Al1 114.01(18) . . ?
O1 Al1 N1D 121.0(4) . . ?
O1 Al1 N1 110.2(3) . . ?
O1 Al1 C51 107.16(7) . . ?
N1D Al1 C51 99.3(4) . . ?
N1 Al1 C51 110.0(3) . . ?
O1 Al1 Si3 112.60(5) . . ?
N1D Al1 Si3 114.7(5) . . ?
N1 Al1 Si3 117.9(4) . . ?
C51 Al1 Si3 97.83(6) . . ?
O2 Na1 O2 86.21(5) . 2_667 ?
O2 Na1 C65 122.34(6) . . ?
O2 Na1 C65 110.70(7) 2_667 . ?
O2 Na1 C58 112.26(7) . . ?
O2 Na1 C58 120.05(6) 2_667 . ?
C65 Na1 C58 105.43(7) . . ?
O2 Na1 C2 105.10(5) . 2_667 ?
O2 Na1 C2 20.05(5) 2_667 2_667 ?
C65 Na1 C2 104.80(6) . 2_667 ?
C58 Na1 C2 105.55(6) . 2_667 ?
O2 Na1 Na1 43.48(4) . 2_667 ?
O2 Na1 Na1 42.73(4) 2_667 2_667 ?
C65 Na1 Na1 127.41(6) . 2_667 ?
C58 Na1 Na1 127.08(6) . 2_667 ?
C2 Na1 Na1 61.93(4) 2_667 2_667 ?
Si1 O1 Al1 140.46(8) . . ?
C2 O2 Na1 140.59(12) . . ?
C2 O2 Na1 121.01(12) . 2_667 ?
Na1 O2 Na1 93.79(5) . 2_667 ?
C51 N4 C53 111.72(19) . . ?
C51 N4 C57 124.3(2) . . ?
C53 N4 C57 124.0(2) . . ?
C51 N5 C52 111.99(17) . . ?
C51 N5 C54 125.37(16) . . ?
C52 N5 C54 122.64(18) . . ?
C58 N6 C59 112.92(18) . . ?
C58 N6 C61 122.65(18) . . ?
C59 N6 C61 124.43(19) . . ?
C58 N7 C60 112.54(18) . . ?
C58 N7 C64 122.78(17) . . ?
C60 N7 C64 124.67(18) . . ?
C65 N8 C66 113.01(17) . . ?
C65 N8 C68 123.03(17) . . ?
C66 N8 C68 123.75(17) . . ?
C65 N9 C67 112.51(18) . . ?
C65 N9 C71 123.2(2) . . ?
C67 N9 C71 124.2(2) . . ?
C2 C1 Si1 167.02(17) . . ?
C1 C2 O2 178.9(2) . . ?
C1 C2 Na1 140.23(14) . 2_667 ?
O2 C2 Na1 38.95(9) . 2_667 ?
C33 C30 C32 109.2(2) . . ?
C33 C30 C31 105.2(2) . . ?
C32 C30 C31 107.7(2) . . ?
C33 C30 Si2 110.95(14) . . ?
C32 C30 Si2 113.49(16) . . ?
C31 C30 Si2 109.87(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C37 108.00(17) . . ?
C35 C34 C36 107.56(18) . . ?
C37 C34 C36 105.40(18) . . ?
C35 C34 Si2 115.09(16) . . ?
C37 C34 Si2 109.53(14) . . ?
C36 C34 Si2 110.77(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 105.0(2) . . ?
C39 C38 C41 109.3(2) . . ?
C40 C38 C41 107.3(2) . . ?
C39 C38 Si2 110.86(16) . . ?
C40 C38 Si2 109.32(16) . . ?
C41 C38 Si2 114.52(18) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C51 N5 103.19(18) . . ?
N4 C51 Al1 127.54(16) . . ?
N5 C51 Al1 128.98(13) . . ?
C53 C52 N5 106.7(2) . . ?
C53 C52 C55 131.7(2) . . ?
N5 C52 C55 121.6(2) . . ?
C52 C53 N4 106.4(2) . . ?
C52 C53 C56 131.5(3) . . ?
N4 C53 C56 122.0(3) . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 N7 102.57(17) . . ?
N6 C58 Na1 130.97(14) . . ?
N7 C58 Na1 126.34(14) . . ?
C60 C59 N6 105.7(2) . . ?
C60 C59 C62 131.7(3) . . ?
N6 C59 C62 122.6(2) . . ?
C59 C60 N7 106.3(2) . . ?
C59 C60 C63 131.9(2) . . ?
N7 C60 C63 121.8(2) . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N9 C65 N8 102.22(17) . . ?
N9 C65 Na1 125.48(14) . . ?
N8 C65 Na1 130.96(15) . . ?
C67 C66 N8 105.90(19) . . ?
C67 C66 C69 131.2(2) . . ?
N8 C66 C69 122.9(2) . . ?
C66 C67 N9 106.3(2) . . ?
C66 C67 C70 130.6(3) . . ?
N9 C67 C70 123.0(3) . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N9 C71 H71A 109.5 . . ?
N9 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N9 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C3 N1 Al1 164.6(9) . . ?
N1 C3 N3 130.1(8) . . ?
N1 C3 N2 128.5(8) . . ?
N3 C3 N2 101.4(5) . . ?
C4 N2 C3 110.2(5) . . ?
C4 N2 C6 122.1(6) . . ?
C3 N2 C6 125.8(6) . . ?
C5 C4 N2 108.9(5) . . ?
C5 C4 H4 125.5 . . ?
N2 C4 H4 125.5 . . ?
C4 C5 N3 108.5(5) . . ?
C4 C5 H5 125.7 . . ?
N3 C5 H5 125.7 . . ?
C5 N3 C3 110.9(5) . . ?
C5 N3 C18 121.3(4) . . ?
C3 N3 C18 126.0(5) . . ?
C7 C6 C11 123.4(6) . . ?
C7 C6 N2 117.8(5) . . ?
C11 C6 N2 118.8(6) . . ?
C6 C7 C8 117.3(6) . . ?
C6 C7 C12 121.8(5) . . ?
C8 C7 C12 120.7(6) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 117.0(6) . . ?
C6 C11 C15 123.3(6) . . ?
C10 C11 C15 119.4(6) . . ?
C7 C12 C13 114.3(6) . . ?
C7 C12 C14 108.6(6) . . ?
C13 C12 C14 105.0(6) . . ?
C7 C12 H12 109.6 . . ?
C13 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.6(6) . . ?
C11 C15 C16 110.0(6) . . ?
C17 C15 C16 108.7(7) . . ?
C11 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.1(5) . . ?
C23 C18 N3 118.1(4) . . ?
C19 C18 N3 119.7(5) . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 C24 120.4(5) . . ?
C20 C19 C24 121.4(5) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 117.8(5) . . ?
C18 C23 C27 123.2(5) . . ?
C22 C23 C27 119.0(5) . . ?
C19 C24 C25 114.5(5) . . ?
C19 C24 C26 110.9(5) . . ?
C25 C24 C26 109.6(5) . . ?
C19 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.8(5) . . ?
C23 C27 C29 111.5(5) . . ?
C28 C27 C29 109.8(6) . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3D N1D Al1 164.9(13) . . ?
N1D C3D N3D 131.8(10) . . ?
N1D C3D N2D 127.7(10) . . ?
N3D C3D N2D 100.4(6) . . ?
C4D N2D C3D 112.0(6) . . ?
C4D N2D C6D 122.5(7) . . ?
C3D N2D C6D 124.5(7) . . ?
C5D C4D N2D 107.6(6) . . ?
C5D C4D H4D 126.2 . . ?
N2D C4D H4D 126.2 . . ?
C4D C5D N3D 109.4(5) . . ?
C4D C5D H5D 125.3 . . ?
N3D C5D H5D 125.3 . . ?
C5D N3D C3D 110.7(5) . . ?
C5D N3D C18D 120.5(5) . . ?
C3D N3D C18D 126.0(6) . . ?
C7D C6D C11D 123.4(6) . . ?
C7D C6D N2D 118.5(6) . . ?
C11D C6D N2D 117.7(6) . . ?
C8D C7D C6D 117.7(6) . . ?
C8D C7D C12D 119.6(7) . . ?
C6D C7D C12D 122.6(7) . . ?
C9D C8D C7D 119.8(6) . . ?
C9D C8D H8D 120.1 . . ?
C7D C8D H8D 120.1 . . ?
C8D C9D C10D 121.5(7) . . ?
C8D C9D H9D 119.3 . . ?
C10D C9D H9D 119.3 . . ?
C9D C10D C11D 121.2(7) . . ?
C9D C10D H10D 119.4 . . ?
C11D C10D H10D 119.4 . . ?
C10D C11D C6D 116.3(7) . . ?
C10D C11D C15D 121.4(6) . . ?
C6D C11D C15D 122.3(6) . . ?
C13D C12D C7D 115.7(7) . . ?
C13D C12D C14D 112.5(8) . . ?
C7D C12D C14D 110.7(8) . . ?
C13D C12D H12D 105.7 . . ?
C7D C12D H12D 105.7 . . ?
C14D C12D H12D 105.7 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C12D C14D H14D 109.5 . . ?
C12D C14D H14E 109.5 . . ?
H14D C14D H14E 109.5 . . ?
C12D C14D H14F 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
C11D C15D C17D 112.5(6) . . ?
C11D C15D C16D 108.8(6) . . ?
C17D C15D C16D 110.1(8) . . ?
C11D C15D H15D 108.4 . . ?
C17D C15D H15D 108.4 . . ?
C16D C15D H15D 108.4 . . ?
C15D C16D H16D 109.5 . . ?
C15D C16D H16E 109.5 . . ?
H16D C16D H16E 109.5 . . ?
C15D C16D H16F 109.5 . . ?
H16D C16D H16F 109.5 . . ?
H16E C16D H16F 109.5 . . ?
C15D C17D H17D 109.5 . . ?
C15D C17D H17E 109.5 . . ?
H17D C17D H17E 109.5 . . ?
C15D C17D H17F 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
C23D C18D C19D 122.4(5) . . ?
C23D C18D N3D 118.7(5) . . ?
C19D C18D N3D 118.7(5) . . ?
C20D C19D C18D 117.7(6) . . ?
C20D C19D C24D 120.6(6) . . ?
C18D C19D C24D 121.7(6) . . ?
C21D C20D C19D 121.0(7) . . ?
C21D C20D H20D 119.5 . . ?
C19D C20D H20D 119.5 . . ?
C22D C21D C20D 120.9(6) . . ?
C22D C21D H21D 119.5 . . ?
C20D C21D H21D 119.5 . . ?
C21D C22D C23D 120.0(6) . . ?
C21D C22D H22D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C18D C23D C22D 117.9(6) . . ?
C18D C23D C27D 123.5(5) . . ?
C22D C23D C27D 118.5(6) . . ?
C19D C24D C25D 114.5(6) . . ?
C19D C24D C26D 111.5(6) . . ?
C25D C24D C26D 109.5(8) . . ?
C19D C24D H24D 107.0 . . ?
C25D C24D H24D 107.0 . . ?
C26D C24D H24D 107.0 . . ?
C24D C25D H25D 109.5 . . ?
C24D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C24D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C24D C26D H26D 109.5 . . ?
C24D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C24D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C23D C27D C29D 112.5(5) . . ?
C23D C27D C28D 111.4(6) . . ?
C29D C27D C28D 110.7(7) . . ?
C23D C27D H27D 107.3 . . ?
C29D C27D H27D 107.3 . . ?
C28D C27D H27D 107.3 . . ?
C27D C28D H28D 109.5 . . ?
C27D C28D H28E 109.5 . . ?
H28D C28D H28E 109.5 . . ?
C27D C28D H28F 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
C27D C29D H29D 109.5 . . ?
C27D C29D H29E 109.5 . . ?
H29D C29D H29E 109.5 . . ?
C27D C29D H29F 109.5 . . ?
H29D C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 C44 109.7(5) . . ?
C46 C43 C45 108.1(4) . . ?
C44 C43 C45 104.9(5) . . ?
C46 C43 Si3 110.7(4) . . ?
C44 C43 Si3 109.8(4) . . ?
C45 C43 Si3 113.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 108.7(5) . . ?
C50 C47 C48 106.7(7) . . ?
C49 C47 C48 106.5(6) . . ?
C50 C47 Si3 110.1(4) . . ?
C49 C47 Si3 106.0(4) . . ?
C48 C47 Si3 118.5(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C42D H42D 109.5 . . ?
Si3 C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
Si3 C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
C46D C43D C45D 109.0(6) . . ?
C46D C43D C44D 108.8(6) . . ?
C45D C43D C44D 103.3(6) . . ?
C46D C43D Si3 112.8(5) . . ?
C45D C43D Si3 115.3(6) . . ?
C44D C43D Si3 107.1(5) . . ?
C43D C44D H44D 109.5 . . ?
C43D C44D H44E 109.5 . . ?
H44D C44D H44E 109.5 . . ?
C43D C44D H44F 109.5 . . ?
H44D C44D H44F 109.5 . . ?
H44E C44D H44F 109.5 . . ?
C43D C45D H45D 109.5 . . ?
C43D C45D H45E 109.5 . . ?
H45D C45D H45E 109.5 . . ?
C43D C45D H45F 109.5 . . ?
H45D C45D H45F 109.5 . . ?
H45E C45D H45F 109.5 . . ?
C43D C46D H46D 109.5 . . ?
C43D C46D H46E 109.5 . . ?
H46D C46D H46E 109.5 . . ?
C43D C46D H46F 109.5 . . ?
H46D C46D H46F 109.5 . . ?
H46E C46D H46F 109.5 . . ?
C49D C47D C48D 109.3(6) . . ?
C49D C47D C50D 106.4(5) . . ?
C48D C47D C50D 108.0(5) . . ?
C49D C47D Si3 107.7(4) . . ?
C48D C47D Si3 111.1(7) . . ?
C50D C47D Si3 114.2(4) . . ?
C47D C48D H48D 109.5 . . ?
C47D C48D H48E 109.5 . . ?
H48D C48D H48E 109.5 . . ?
C47D C48D H48F 109.5 . . ?
H48D C48D H48F 109.5 . . ?
H48E C48D H48F 109.5 . . ?
C47D C49D H49D 109.5 . . ?
C47D C49D H49E 109.5 . . ?
H49D C49D H49E 109.5 . . ?
C47D C49D H49F 109.5 . . ?
H49D C49D H49F 109.5 . . ?
H49E C49D H49F 109.5 . . ?
C47D C50D H50D 109.5 . . ?
C47D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C47D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Si1 O1 Al1 -84.64(14) . . . . ?
Si2 Si1 O1 Al1 152.49(10) . . . . ?
N1D Al1 O1 Si1 -31.7(6) . . . . ?
N1 Al1 O1 Si1 -38.9(4) . . . . ?
C51 Al1 O1 Si1 80.82(13) . . . . ?
Si3 Al1 O1 Si1 -172.74(10) . . . . ?
O1 Si1 C1 C2 168.8(7) . . . . ?
Si2 Si1 C1 C2 -66.5(7) . . . . ?
Si1 C1 C2 Na1 136.8(6) . . . 2_667 ?
Na1 O2 C2 Na1 148.5(3) . . . 2_667 ?
C53 N4 C51 N5 -0.8(3) . . . . ?
C57 N4 C51 N5 -179.5(2) . . . . ?
C53 N4 C51 Al1 -175.06(18) . . . . ?
C57 N4 C51 Al1 6.2(3) . . . . ?
C52 N5 C51 N4 0.8(2) . . . . ?
C54 N5 C51 N4 -178.69(19) . . . . ?
C52 N5 C51 Al1 174.96(17) . . . . ?
C54 N5 C51 Al1 -4.5(3) . . . . ?
C51 N5 C52 C53 -0.5(3) . . . . ?
C54 N5 C52 C53 179.0(2) . . . . ?
C51 N5 C52 C55 178.4(2) . . . . ?
C54 N5 C52 C55 -2.1(4) . . . . ?
N5 C52 C53 N4 0.0(3) . . . . ?
C55 C52 C53 N4 -178.8(3) . . . . ?
N5 C52 C53 C56 177.2(3) . . . . ?
C55 C52 C53 C56 -1.6(6) . . . . ?
C51 N4 C53 C52 0.5(3) . . . . ?
C57 N4 C53 C52 179.2(2) . . . . ?
C51 N4 C53 C56 -177.0(3) . . . . ?
C57 N4 C53 C56 1.8(4) . . . . ?
C59 N6 C58 N7 -0.1(2) . . . . ?
C61 N6 C58 N7 -179.96(18) . . . . ?
C59 N6 C58 Na1 175.91(16) . . . . ?
C61 N6 C58 Na1 -4.0(3) . . . . ?
C60 N7 C58 N6 0.0(2) . . . . ?
C64 N7 C58 N6 -179.38(18) . . . . ?
C60 N7 C58 Na1 -176.22(16) . . . . ?
C64 N7 C58 Na1 4.4(3) . . . . ?
C58 N6 C59 C60 0.1(3) . . . . ?
C61 N6 C59 C60 180.0(2) . . . . ?
C58 N6 C59 C62 -179.1(3) . . . . ?
C61 N6 C59 C62 0.8(4) . . . . ?
N6 C59 C60 N7 -0.1(3) . . . . ?
C62 C59 C60 N7 179.0(3) . . . . ?
N6 C59 C60 C63 -179.6(3) . . . . ?
C62 C59 C60 C63 -0.5(6) . . . . ?
C58 N7 C60 C59 0.1(3) . . . . ?
C64 N7 C60 C59 179.4(2) . . . . ?
C58 N7 C60 C63 179.6(3) . . . . ?
C64 N7 C60 C63 -1.0(4) . . . . ?
C67 N9 C65 N8 -1.1(2) . . . . ?
C71 N9 C65 N8 -178.1(2) . . . . ?
C67 N9 C65 Na1 166.83(17) . . . . ?
C71 N9 C65 Na1 -10.2(3) . . . . ?
C66 N8 C65 N9 0.9(2) . . . . ?
C68 N8 C65 N9 175.77(18) . . . . ?
C66 N8 C65 Na1 -166.14(15) . . . . ?
C68 N8 C65 Na1 8.8(3) . . . . ?
C65 N8 C66 C67 -0.3(3) . . . . ?
C68 N8 C66 C67 -175.1(2) . . . . ?
C65 N8 C66 C69 -179.7(2) . . . . ?
C68 N8 C66 C69 5.5(3) . . . . ?
N8 C66 C67 N9 -0.4(3) . . . . ?
C69 C66 C67 N9 178.9(3) . . . . ?
N8 C66 C67 C70 177.6(3) . . . . ?
C69 C66 C67 C70 -3.1(6) . . . . ?
C65 N9 C67 C66 1.0(3) . . . . ?
C71 N9 C67 C66 178.0(2) . . . . ?
C65 N9 C67 C70 -177.1(3) . . . . ?
C71 N9 C67 C70 -0.2(4) . . . . ?
O1 Al1 N1 C3 106(3) . . . . ?
C51 Al1 N1 C3 -12(3) . . . . ?
Si3 Al1 N1 C3 -123(3) . . . . ?
Al1 N1 C3 N3 -61(3) . . . . ?
Al1 N1 C3 N2 118(3) . . . . ?
N1 C3 N2 C4 -177.5(7) . . . . ?
N3 C3 N2 C4 1.9(6) . . . . ?
N1 C3 N2 C6 17.8(10) . . . . ?
N3 C3 N2 C6 -162.8(5) . . . . ?
C3 N2 C4 C5 -1.9(6) . . . . ?
C6 N2 C4 C5 163.5(5) . . . . ?
N2 C4 C5 N3 0.9(6) . . . . ?
C4 C5 N3 C3 0.3(6) . . . . ?
C4 C5 N3 C18 -165.3(5) . . . . ?
N1 C3 N3 C5 178.0(7) . . . . ?
N2 C3 N3 C5 -1.3(5) . . . . ?
N1 C3 N3 C18 -17.2(10) . . . . ?
N2 C3 N3 C18 163.5(5) . . . . ?
C4 N2 C6 C7 -92.1(7) . . . . ?
C3 N2 C6 C7 70.9(8) . . . . ?
C4 N2 C6 C11 85.7(7) . . . . ?
C3 N2 C6 C11 -111.3(7) . . . . ?
C11 C6 C7 C8 1.2(9) . . . . ?
N2 C6 C7 C8 178.8(7) . . . . ?
C11 C6 C7 C12 -174.1(7) . . . . ?
N2 C6 C7 C12 3.5(9) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C12 C7 C8 C9 175.5(7) . . . . ?
C7 C8 C9 C10 -3.0(12) . . . . ?
C8 C9 C10 C11 4.5(13) . . . . ?
C7 C6 C11 C10 0.3(10) . . . . ?
N2 C6 C11 C10 -177.3(7) . . . . ?
C7 C6 C11 C15 175.0(7) . . . . ?
N2 C6 C11 C15 -2.7(10) . . . . ?
C9 C10 C11 C6 -3.0(12) . . . . ?
C9 C10 C11 C15 -177.9(8) . . . . ?
C6 C7 C12 C13 -151.2(7) . . . . ?
C8 C7 C12 C13 33.7(9) . . . . ?
C6 C7 C12 C14 91.9(8) . . . . ?
C8 C7 C12 C14 -83.2(8) . . . . ?
C6 C11 C15 C17 139.6(8) . . . . ?
C10 C11 C15 C17 -45.9(10) . . . . ?
C6 C11 C15 C16 -98.4(8) . . . . ?
C10 C11 C15 C16 76.2(9) . . . . ?
C5 N3 C18 C23 64.4(6) . . . . ?
C3 N3 C18 C23 -99.0(6) . . . . ?
C5 N3 C18 C19 -112.1(6) . . . . ?
C3 N3 C18 C19 84.5(7) . . . . ?
C23 C18 C19 C20 0.8(8) . . . . ?
N3 C18 C19 C20 177.2(6) . . . . ?
C23 C18 C19 C24 -177.5(5) . . . . ?
N3 C18 C19 C24 -1.1(8) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C24 C19 C20 C21 177.9(6) . . . . ?
C19 C20 C21 C22 0.1(10) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C19 C18 C23 C22 -1.0(8) . . . . ?
N3 C18 C23 C22 -177.4(5) . . . . ?
C19 C18 C23 C27 -179.5(5) . . . . ?
N3 C18 C23 C27 4.1(8) . . . . ?
C21 C22 C23 C18 0.7(8) . . . . ?
C21 C22 C23 C27 179.3(6) . . . . ?
C18 C19 C24 C25 -158.6(6) . . . . ?
C20 C19 C24 C25 23.2(8) . . . . ?
C18 C19 C24 C26 76.8(7) . . . . ?
C20 C19 C24 C26 -101.4(6) . . . . ?
C18 C23 C27 C28 -118.7(6) . . . . ?
C22 C23 C27 C28 62.9(7) . . . . ?
C18 C23 C27 C29 118.0(7) . . . . ?
C22 C23 C27 C29 -60.5(7) . . . . ?
O1 Al1 N1D C3D 66(3) . . . . ?
C51 Al1 N1D C3D -50(3) . . . . ?
Si3 Al1 N1D C3D -153(3) . . . . ?
Al1 N1D C3D N3D -19(3) . . . . ?
Al1 N1D C3D N2D 156(2) . . . . ?
N1D C3D N2D C4D -176.7(8) . . . . ?
N3D C3D N2D C4D -0.1(7) . . . . ?
N1D C3D N2D C6D 14.9(12) . . . . ?
N3D C3D N2D C6D -168.6(6) . . . . ?
C3D N2D C4D C5D -0.1(8) . . . . ?
C6D N2D C4D C5D 168.6(6) . . . . ?
N2D C4D C5D N3D 0.3(8) . . . . ?
C4D C5D N3D C3D -0.4(7) . . . . ?
C4D C5D N3D C18D -162.5(6) . . . . ?
N1D C3D N3D C5D 176.7(9) . . . . ?
N2D C3D N3D C5D 0.3(7) . . . . ?
N1D C3D N3D C18D -22.5(12) . . . . ?
N2D C3D N3D C18D 161.1(6) . . . . ?
C4D N2D C6D C7D -92.9(9) . . . . ?
C3D N2D C6D C7D 74.4(10) . . . . ?
C4D N2D C6D C11D 79.7(9) . . . . ?
C3D N2D C6D C11D -113.0(8) . . . . ?
C11D C6D C7D C8D 1.1(11) . . . . ?
N2D C6D C7D C8D 173.3(8) . . . . ?
C11D C6D C7D C12D -175.5(8) . . . . ?
N2D C6D C7D C12D -3.3(12) . . . . ?
C6D C7D C8D C9D 0.6(10) . . . . ?
C12D C7D C8D C9D 177.4(9) . . . . ?
C7D C8D C9D C10D 0.2(13) . . . . ?
C8D C9D C10D C11D -2.9(15) . . . . ?
C9D C10D C11D C6D 4.4(13) . . . . ?
C9D C10D C11D C15D -174.5(9) . . . . ?
C7D C6D C11D C10D -3.6(12) . . . . ?
N2D C6D C11D C10D -175.9(8) . . . . ?
C7D C6D C11D C15D 175.3(8) . . . . ?
N2D C6D C11D C15D 3.1(12) . . . . ?
C8D C7D C12D C13D 39.6(12) . . . . ?
C6D C7D C12D C13D -143.8(10) . . . . ?
C8D C7D C12D C14D -89.8(9) . . . . ?
C6D C7D C12D C14D 86.8(11) . . . . ?
C10D C11D C15D C17D -44.4(11) . . . . ?
C6D C11D C15D C17D 136.7(9) . . . . ?
C10D C11D C15D C16D 78.0(10) . . . . ?
C6D C11D C15D C16D -100.9(10) . . . . ?
C5D N3D C18D C23D 64.2(8) . . . . ?
C3D N3D C18D C23D -95.0(8) . . . . ?
C5D N3D C18D C19D -112.0(7) . . . . ?
C3D N3D C18D C19D 88.9(8) . . . . ?
C23D C18D C19D C20D 1.3(9) . . . . ?
N3D C18D C19D C20D 177.3(7) . . . . ?
C23D C18D C19D C24D -176.8(7) . . . . ?
N3D C18D C19D C24D -0.8(9) . . . . ?
C18D C19D C20D C21D -1.8(10) . . . . ?
C24D C19D C20D C21D 176.4(8) . . . . ?
C19D C20D C21D C22D 0.8(13) . . . . ?
C20D C21D C22D C23D 0.8(13) . . . . ?
C19D C18D C23D C22D 0.1(10) . . . . ?
N3D C18D C23D C22D -175.9(6) . . . . ?
C19D C18D C23D C27D -178.4(6) . . . . ?
N3D C18D C23D C27D 5.6(10) . . . . ?
C21D C22D C23D C18D -1.2(11) . . . . ?
C21D C22D C23D C27D 177.4(7) . . . . ?
C20D C19D C24D C25D 23.6(11) . . . . ?
C18D C19D C24D C25D -158.3(8) . . . . ?
C20D C19D C24D C26D -101.4(8) . . . . ?
C18D C19D C24D C26D 76.7(9) . . . . ?
C18D C23D C27D C29D 118.9(8) . . . . ?
C22D C23D C27D C29D -59.7(8) . . . . ?
C18D C23D C27D C28D -116.2(8) . . . . ?
C22D C23D C27D C28D 65.3(8) . . . . ?
C43 Si3 C47 C50 65.3(5) . . . . ?
C42 Si3 C47 C50 174.5(5) . . . . ?
Al1 Si3 C47 C50 -67.8(5) . . . . ?
C43 Si3 C47 C49 -177.2(4) . . . . ?
C42 Si3 C47 C49 -68.1(5) . . . . ?
Al1 Si3 C47 C49 49.6(5) . . . . ?
C43 Si3 C47 C48 -57.8(7) . . . . ?
C42 Si3 C47 C48 51.3(7) . . . . ?
Al1 Si3 C47 C48 169.1(6) . . . . ?
####################################################################### 
# 
# 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_LudMo26_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2499953'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V155 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
''
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        8
_chemical_name_common            ?
_chemical_formula_sum            'C100 H170 Al2 N6 Na2 O4 Si6'
_chemical_formula_moiety         ?
_chemical_formula_weight         1788.89
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.0418(8)
_cell_length_b                   19.1540(10)
_cell_length_c                   18.3143(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.533(2)
_cell_angle_gamma                90
_cell_volume                     5625.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9676
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.6625
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.971
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      8s per frame
dx                   45mm

2983 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            246124
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10707
_reflns_number_gt                9756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;A solvent mask was calculated and 116 electrons were found in a volume of 618 
A^3 in 2 void per unit cell. This is consistent with the presence of three 
toluene molecules per asymmetric unit which account for 114 electrons per unit 
cell. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+8.1451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10707
_refine_ls_number_parameters     737
_refine_ls_number_restraints     1420
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 309 58 ' '
2 0.500 1.000 1.000 309 58 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Si2 Si 0.56235(5) 0.50918(4) 0.22385(4) 0.0389(2) Uani 1 1 d D U . . .
Al1 Al 0.51239(5) 0.67662(4) 0.43165(4) 0.0356(2) Uani 1 1 d D U . . .
O2 O 0.53837(13) 0.36155(13) 0.48691(12) 0.0527(5) Uani 1 1 d . U . . .
N1 N 0.28343(12) 0.71905(11) 0.37095(11) 0.0293(4) Uani 1 1 d . U . . .
N2 N 0.43344(13) 0.72724(12) 0.39030(12) 0.0339(5) Uani 1 1 d . U . . .
N4 N 0.34832(12) 0.81288(11) 0.33018(11) 0.0284(4) Uani 1 1 d . U . . .
C1 C 0.5170(2) 0.46286(16) 0.40492(16) 0.0468(6) Uani 1 1 d D U . . .
C2 C 0.52717(17) 0.41276(15) 0.44526(14) 0.0380(5) Uani 1 1 d . U . . .
C3 C 0.36444(15) 0.74946(13) 0.36748(13) 0.0284(4) Uani 1 1 d . U . . .
C4 C 0.26331(15) 0.81986(14) 0.31429(13) 0.0309(5) Uani 1 1 d . U . . .
H4 H 0.237606 0.858550 0.290300 0.037 Uiso 1 1 calc R U . . .
C5 C 0.22398(15) 0.76343(14) 0.33822(13) 0.0307(5) Uani 1 1 d . U . . .
H5 H 0.165745 0.754780 0.333852 0.037 Uiso 1 1 calc R U . . .
C6 C 0.40307(15) 0.87269(13) 0.33359(13) 0.0291(5) Uani 1 1 d . U . . .
C7 C 0.46201(15) 0.88235(13) 0.27943(14) 0.0318(5) Uani 1 1 d . U . . .
C8 C 0.50995(16) 0.94311(14) 0.28194(15) 0.0356(5) Uani 1 1 d . U . . .
H8 H 0.550124 0.951071 0.245674 0.043 Uiso 1 1 calc R U . . .
C9 C 0.49960(17) 0.99202(15) 0.33676(16) 0.0389(5) Uani 1 1 d . U . . .
H9 H 0.532290 1.033382 0.337433 0.047 Uiso 1 1 calc R U . . .
C10 C 0.44251(17) 0.98113(15) 0.39008(15) 0.0371(5) Uani 1 1 d . U . . .
H10 H 0.436540 1.014891 0.427576 0.044 Uiso 1 1 calc R U . . .
C11 C 0.39302(16) 0.92106(14) 0.38997(14) 0.0314(5) Uani 1 1 d . U . . .
C12 C 0.47126(17) 0.82971(14) 0.21869(15) 0.0358(5) Uani 1 1 d . U . . .
H12 H 0.465316 0.782158 0.240493 0.043 Uiso 1 1 calc R U . . .
C13 C 0.55613(19) 0.83263(16) 0.18253(18) 0.0463(7) Uani 1 1 d . U . . .
H13A H 0.558512 0.796697 0.144559 0.069 Uiso 1 1 calc R U . . .
H13B H 0.600447 0.824330 0.219379 0.069 Uiso 1 1 calc R U . . .
H13C H 0.563760 0.878747 0.160514 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4015(2) 0.83858(18) 0.16098(16) 0.0469(7) Uani 1 1 d . U . . .
H14A H 0.404850 0.885283 0.139395 0.070 Uiso 1 1 calc R U . . .
H14B H 0.347358 0.832848 0.183810 0.070 Uiso 1 1 calc R U . . .
H14C H 0.407521 0.803309 0.122720 0.070 Uiso 1 1 calc R U . . .
C15 C 0.33009(16) 0.91094(14) 0.44971(14) 0.0344(5) Uani 1 1 d . U . . .
H15 H 0.306568 0.862780 0.444581 0.041 Uiso 1 1 calc R U . . .
C16 C 0.25807(19) 0.96247(16) 0.44229(17) 0.0435(6) Uani 1 1 d . U . . .
H16A H 0.279154 1.010090 0.449253 0.065 Uiso 1 1 calc R U . . .
H16B H 0.216811 0.952228 0.479315 0.065 Uiso 1 1 calc R U . . .
H16C H 0.231900 0.958248 0.393522 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3719(2) 0.91667(19) 0.52574(16) 0.0482(7) Uani 1 1 d . U . . .
H17A H 0.416772 0.882141 0.530403 0.072 Uiso 1 1 calc R U . . .
H17B H 0.330487 0.907886 0.563057 0.072 Uiso 1 1 calc R U . . .
H17C H 0.395049 0.963654 0.532352 0.072 Uiso 1 1 calc R U . . .
C18 C 0.26373(15) 0.65890(14) 0.41377(14) 0.0310(5) Uani 1 1 d . U . . .
C19 C 0.26770(15) 0.66459(14) 0.49052(14) 0.0328(5) Uani 1 1 d . U . . .
C20 C 0.25010(17) 0.60525(16) 0.53177(16) 0.0391(5) Uani 1 1 d . U . . .
H20 H 0.253701 0.607638 0.583573 0.047 Uiso 1 1 calc R U . . .
C21 C 0.22760(18) 0.54335(16) 0.49837(17) 0.0431(6) Uani 1 1 d . U . . .
H21 H 0.216611 0.503401 0.527307 0.052 Uiso 1 1 calc R U . . .
C22 C 0.22090(18) 0.53890(15) 0.42312(17) 0.0416(6) Uani 1 1 d . U . . .
H22 H 0.189281 0.498891 0.400837 0.050 Uiso 1 1 calc R U . . .
C23 C 0.23838(16) 0.59685(15) 0.37920(15) 0.0358(5) Uani 1 1 d . U . . .
C24 C 0.28382(17) 0.73388(15) 0.52795(14) 0.0357(5) Uani 1 1 d . U . . .
H24 H 0.326262 0.759815 0.499541 0.043 Uiso 1 1 calc R U . . .
C25 C 0.20236(18) 0.77701(16) 0.52620(16) 0.0417(6) Uani 1 1 d . U . . .
H25A H 0.183569 0.784206 0.475402 0.063 Uiso 1 1 calc R U . . .
H25B H 0.212563 0.822347 0.549566 0.063 Uiso 1 1 calc R U . . .
H25C H 0.159294 0.751809 0.552523 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3161(2) 0.72808(18) 0.60695(15) 0.0482(7) Uani 1 1 d . U . . .
H26A H 0.365889 0.698403 0.608979 0.072 Uiso 1 1 calc R U . . .
H26B H 0.272855 0.707444 0.636968 0.072 Uiso 1 1 calc R U . . .
H26C H 0.330314 0.774663 0.625584 0.072 Uiso 1 1 calc R U . . .
C27 C 0.2231(2) 0.59187(17) 0.29705(16) 0.0492(7) Uani 1 1 d . U . . .
H27 H 0.258709 0.627290 0.272611 0.059 Uiso 1 1 calc R U . . .
C28 C 0.1312(3) 0.6074(2) 0.2778(2) 0.0642(9) Uani 1 1 d . U . . .
H28A H 0.122328 0.605719 0.224708 0.096 Uiso 1 1 calc R U . . .
H28B H 0.116785 0.654021 0.295713 0.096 Uiso 1 1 calc R U . . .
H28C H 0.095738 0.572525 0.300820 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2432(3) 0.5196(2) 0.2665(2) 0.0650(10) Uani 1 1 d . U . . .
H29A H 0.243317 0.521776 0.213066 0.098 Uiso 1 1 calc R U . . .
H29B H 0.200984 0.486135 0.281875 0.098 Uiso 1 1 calc R U . . .
H29C H 0.298268 0.504743 0.285087 0.098 Uiso 1 1 calc R U . . .
C30 C 0.52081(17) 0.41632(14) 0.20137(14) 0.0348(5) Uani 1 1 d . U . . .
C31 C 0.43262(18) 0.40775(16) 0.22900(17) 0.0432(6) Uani 1 1 d . U . . .
H31A H 0.395490 0.441331 0.204192 0.065 Uiso 1 1 calc R U . . .
H31B H 0.432675 0.416212 0.281779 0.065 Uiso 1 1 calc R U . . .
H31C H 0.412981 0.360203 0.218812 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5724(2) 0.35886(16) 0.24023(17) 0.0457(7) Uani 1 1 d . U . . .
H32A H 0.547302 0.313203 0.229668 0.069 Uiso 1 1 calc R U . . .
H32B H 0.573226 0.367123 0.293047 0.069 Uiso 1 1 calc R U . . .
H32C H 0.629602 0.359685 0.222686 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5186(2) 0.40050(17) 0.11893(16) 0.0492(7) Uani 1 1 d . U . . .
H33A H 0.477938 0.431164 0.094173 0.074 Uiso 1 1 calc R U . . .
H33B H 0.502510 0.351680 0.110945 0.074 Uiso 1 1 calc R U . . .
H33C H 0.573965 0.408576 0.099200 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5112(2) 0.57844(16) 0.15985(16) 0.0477(6) Uani 1 1 d . U . . .
C39 C 0.5504(2) 0.58052(18) 0.08416(17) 0.0498(7) Uani 1 1 d . U . . .
H39A H 0.543709 0.534911 0.060477 0.075 Uiso 1 1 calc R U . . .
H39B H 0.609884 0.591600 0.089649 0.075 Uiso 1 1 calc R U . . .
H39C H 0.522584 0.616376 0.054123 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4174(2) 0.5654(2) 0.1467(2) 0.0630(9) Uani 1 1 d . U . . .
H40A H 0.392992 0.604474 0.118927 0.094 Uiso 1 1 calc R U . . .
H40B H 0.390090 0.561523 0.193767 0.094 Uiso 1 1 calc R U . . .
H40C H 0.409314 0.522048 0.119066 0.094 Uiso 1 1 calc R U . . .
C41 C 0.5171(4) 0.65154(18) 0.1938(2) 0.0839(14) Uani 1 1 d . U . . .
H41A H 0.575606 0.662649 0.205337 0.126 Uiso 1 1 calc R U . . .
H41B H 0.485160 0.652730 0.238661 0.126 Uiso 1 1 calc R U . . .
H41C H 0.494241 0.685959 0.159095 0.126 Uiso 1 1 calc R U . . .
Si1 Si 0.50542(7) 0.53947(5) 0.34272(6) 0.0296(3) Uani 0.689(3) 1 d D U P A 1
O1 O 0.55035(18) 0.60220(15) 0.38891(17) 0.0405(6) Uani 0.689(3) 1 d D U P A 1
Si1D Si 0.56525(16) 0.53359(12) 0.34847(12) 0.0311(7) Uani 0.311(3) 1 d D U P A
2
O1D O 0.4999(4) 0.5960(3) 0.3704(3) 0.0352(10) Uani 0.311(3) 1 d D U P A 2
Na1 Na 0.61339(12) 0.52789(11) 0.49278(11) 0.0337(6) Uani 0.503(3) 1 d . U P A
1
Na1D Na 0.61021(18) 0.47201(15) 0.55996(18) 0.0637(9) Uani 0.497(3) 1 d . U P A
2
Si3 Si 0.63496(8) 0.75218(10) 0.47855(7) 0.0400(4) Uani 0.654(3) 1 d D U P A 1
C42 C 0.6086(3) 0.8519(2) 0.4659(3) 0.0573(13) Uani 0.654(3) 1 d D U P A 1
H42A H 0.574112 0.858271 0.421426 0.086 Uiso 0.654(3) 1 calc R U P A 1
H42B H 0.660418 0.878511 0.461875 0.086 Uiso 0.654(3) 1 calc R U P A 1
H42C H 0.578050 0.868547 0.508168 0.086 Uiso 0.654(3) 1 calc R U P A 1
C43 C 0.7317(3) 0.7346(3) 0.4212(2) 0.0427(8) Uani 0.654(3) 1 d D U P A 1
C44 C 0.7049(4) 0.7607(3) 0.3452(3) 0.0549(12) Uani 0.654(3) 1 d D U P A 1
H44A H 0.749178 0.751158 0.310731 0.082 Uiso 0.654(3) 1 calc R U P A 1
H44B H 0.694486 0.811082 0.347059 0.082 Uiso 0.654(3) 1 calc R U P A 1
H44C H 0.653733 0.736595 0.328974 0.082 Uiso 0.654(3) 1 calc R U P A 1
C45 C 0.7574(3) 0.6583(3) 0.4182(3) 0.0518(11) Uani 0.654(3) 1 d D U P A 1
H45A H 0.708804 0.629570 0.404989 0.078 Uiso 0.654(3) 1 calc R U P A 1
H45B H 0.779970 0.643845 0.466068 0.078 Uiso 0.654(3) 1 calc R U P A 1
H45C H 0.800218 0.652380 0.381445 0.078 Uiso 0.654(3) 1 calc R U P A 1
C46 C 0.8094(4) 0.7744(4) 0.4487(4) 0.0590(15) Uani 0.654(3) 1 d D U P A 1
H46A H 0.853348 0.770470 0.412821 0.089 Uiso 0.654(3) 1 calc R U P A 1
H46B H 0.829147 0.754550 0.495375 0.089 Uiso 0.654(3) 1 calc R U P A 1
H46C H 0.795319 0.823755 0.455600 0.089 Uiso 0.654(3) 1 calc R U P A 1
C47 C 0.6545(3) 0.7450(3) 0.5824(2) 0.0463(8) Uani 0.654(3) 1 d D U P A 1
C48 C 0.6800(3) 0.6690(3) 0.5998(3) 0.0604(13) Uani 0.654(3) 1 d D U P A 1
H48A H 0.637603 0.637047 0.579628 0.091 Uiso 0.654(3) 1 calc R U P A 1
H48B H 0.684786 0.662722 0.652897 0.091 Uiso 0.654(3) 1 calc R U P A 1
H48C H 0.733833 0.658876 0.578053 0.091 Uiso 0.654(3) 1 calc R U P A 1
C49 C 0.7221(4) 0.7933(4) 0.6132(3) 0.0573(14) Uani 0.654(3) 1 d D U P A 1
H49A H 0.775640 0.781259 0.592000 0.086 Uiso 0.654(3) 1 calc R U P A 1
H49B H 0.726148 0.788035 0.666387 0.086 Uiso 0.654(3) 1 calc R U P A 1
H49C H 0.707917 0.841786 0.600995 0.086 Uiso 0.654(3) 1 calc R U P A 1
C50 C 0.5702(4) 0.7609(3) 0.6186(3) 0.0638(13) Uani 0.654(3) 1 d D U P A 1
H50A H 0.555910 0.810157 0.611175 0.096 Uiso 0.654(3) 1 calc R U P A 1
H50B H 0.575107 0.751039 0.671041 0.096 Uiso 0.654(3) 1 calc R U P A 1
H50C H 0.526469 0.731469 0.596397 0.096 Uiso 0.654(3) 1 calc R U P A 1
Si3D Si 0.63976(12) 0.71025(14) 0.48415(11) 0.0279(5) Uani 0.346(3) 1 d D U P A
2
C42D C 0.7064(7) 0.6363(5) 0.5159(6) 0.067(2) Uani 0.346(3) 1 d D U P A 2
H42D H 0.683783 0.616434 0.560526 0.100 Uiso 0.346(3) 1 calc R U P A 2
H42E H 0.763271 0.653076 0.526018 0.100 Uiso 0.346(3) 1 calc R U P A 2
H42F H 0.707376 0.600304 0.477867 0.100 Uiso 0.346(3) 1 calc R U P A 2
C43D C 0.6217(5) 0.7691(4) 0.5665(5) 0.0491(12) Uani 0.346(3) 1 d D U P A 2
C44D C 0.5472(7) 0.8134(6) 0.5682(7) 0.078(3) Uani 0.346(3) 1 d D U P A 2
H44D H 0.546703 0.845209 0.526294 0.117 Uiso 0.346(3) 1 calc R U P A 2
H44E H 0.547878 0.840501 0.613558 0.117 Uiso 0.346(3) 1 calc R U P A 2
H44F H 0.497209 0.783953 0.565793 0.117 Uiso 0.346(3) 1 calc R U P A 2
C45D C 0.6105(7) 0.7141(6) 0.6311(6) 0.070(2) Uani 0.346(3) 1 d D U P A 2
H45D H 0.557673 0.689132 0.623614 0.106 Uiso 0.346(3) 1 calc R U P A 2
H45E H 0.610221 0.738821 0.677930 0.106 Uiso 0.346(3) 1 calc R U P A 2
H45F H 0.656775 0.680716 0.631261 0.106 Uiso 0.346(3) 1 calc R U P A 2
C46D C 0.6982(8) 0.8124(7) 0.5958(8) 0.060(2) Uani 0.346(3) 1 d D U P A 2
H46D H 0.749865 0.788202 0.583729 0.091 Uiso 0.346(3) 1 calc R U P A 2
H46E H 0.695232 0.817268 0.648955 0.091 Uiso 0.346(3) 1 calc R U P A 2
H46F H 0.697373 0.858696 0.573145 0.091 Uiso 0.346(3) 1 calc R U P A 2
C47D C 0.6989(6) 0.7642(5) 0.4120(5) 0.0544(12) Uani 0.346(3) 1 d D U P A 2
C48D C 0.7898(7) 0.7855(8) 0.4307(9) 0.064(2) Uani 0.346(3) 1 d D U P A 2
H48D H 0.822035 0.785903 0.385993 0.097 Uiso 0.346(3) 1 calc R U P A 2
H48E H 0.814484 0.751963 0.465389 0.097 Uiso 0.346(3) 1 calc R U P A 2
H48F H 0.790533 0.832218 0.452548 0.097 Uiso 0.346(3) 1 calc R U P A 2
C49D C 0.6523(7) 0.8363(6) 0.3967(7) 0.077(2) Uani 0.346(3) 1 d D U P A 2
H49D H 0.603563 0.828261 0.364394 0.115 Uiso 0.346(3) 1 calc R U P A 2
H49E H 0.690467 0.868812 0.373270 0.115 Uiso 0.346(3) 1 calc R U P A 2
H49F H 0.634281 0.856189 0.442953 0.115 Uiso 0.346(3) 1 calc R U P A 2
C50D C 0.6953(9) 0.7276(7) 0.3383(7) 0.074(2) Uani 0.346(3) 1 d D U P A 2
H50D H 0.636994 0.719196 0.323531 0.111 Uiso 0.346(3) 1 calc R U P A 2
H50E H 0.724936 0.682957 0.342016 0.111 Uiso 0.346(3) 1 calc R U P A 2
H50F H 0.721690 0.757110 0.301777 0.111 Uiso 0.346(3) 1 calc R U P A 2
C34 C 0.6789(3) 0.5204(3) 0.2281(3) 0.0450(10) Uani 0.666(7) 1 d D U P A 1
C35 C 0.7124(3) 0.4863(3) 0.2991(2) 0.0428(11) Uani 0.666(7) 1 d D U P A 1
H35A H 0.696687 0.436821 0.299569 0.064 Uiso 0.666(7) 1 calc R U P A 1
H35B H 0.688525 0.509869 0.341186 0.064 Uiso 0.666(7) 1 calc R U P A 1
H35C H 0.773300 0.490361 0.301829 0.064 Uiso 0.666(7) 1 calc R U P A 1
C36 C 0.7057(3) 0.5968(3) 0.2296(3) 0.0514(13) Uani 0.666(7) 1 d D U P A 1
H36A H 0.765878 0.599672 0.239684 0.077 Uiso 0.666(7) 1 calc R U P A 1
H36B H 0.675955 0.621442 0.267871 0.077 Uiso 0.666(7) 1 calc R U P A 1
H36C H 0.692402 0.618300 0.182132 0.077 Uiso 0.666(7) 1 calc R U P A 1
C37 C 0.7201(4) 0.4827(4) 0.1644(3) 0.0518(13) Uani 0.666(7) 1 d D U P A 1
H37A H 0.700812 0.503658 0.118068 0.078 Uiso 0.666(7) 1 calc R U P A 1
H37B H 0.704805 0.433196 0.164988 0.078 Uiso 0.666(7) 1 calc R U P A 1
H37C H 0.780782 0.487312 0.169341 0.078 Uiso 0.666(7) 1 calc R U P A 1
C34D C 0.6886(6) 0.4950(6) 0.2105(6) 0.0475(16) Uani 0.334(7) 1 d D U P A 2
C35D C 0.7348(6) 0.4513(6) 0.2721(5) 0.048(2) Uani 0.334(7) 1 d D U P A 2
H35D H 0.708390 0.405379 0.276027 0.073 Uiso 0.334(7) 1 calc R U P A 2
H35E H 0.731327 0.475928 0.318852 0.073 Uiso 0.334(7) 1 calc R U P A 2
H35F H 0.793484 0.445421 0.259847 0.073 Uiso 0.334(7) 1 calc R U P A 2
C36D C 0.7373(7) 0.5649(6) 0.2094(6) 0.0524(19) Uani 0.334(7) 1 d D U P A 2
H36D H 0.797295 0.555407 0.212677 0.079 Uiso 0.334(7) 1 calc R U P A 2
H36E H 0.721311 0.593679 0.250983 0.079 Uiso 0.334(7) 1 calc R U P A 2
H36F H 0.724002 0.589777 0.163791 0.079 Uiso 0.334(7) 1 calc R U P A 2
C37D C 0.7128(8) 0.4568(6) 0.1386(6) 0.052(2) Uani 0.334(7) 1 d D U P A 2
H37D H 0.692924 0.484022 0.096284 0.078 Uiso 0.334(7) 1 calc R U P A 2
H37E H 0.687107 0.410380 0.137109 0.078 Uiso 0.334(7) 1 calc R U P A 2
H37F H 0.773591 0.452033 0.137256 0.078 Uiso 0.334(7) 1 calc R U P A 2
H1 H 0.421(3) 0.560(2) 0.332(2) 0.075(12) Uiso 1 1 d . . . . .


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
Si2 C34 1.882(5) . ?
Si2 C38 1.938(3) . ?
Si2 C30 1.940(3) . ?
Si2 C34D 2.065(10) . ?
Si2 Si1D 2.329(2) . ?
Si2 Si1 2.4529(13) . ?
Al1 O1 1.744(3) . ?
Al1 N2 1.751(2) . ?
Al1 O2 1.867(2) 3_666 ?
Al1 O1D 1.916(6) . ?
Al1 Si3D 2.326(2) . ?
Al1 Si3 2.5707(16) . ?
Al1 Na1 3.449(2) . ?
Al1 Na1D 3.466(3) 3_666 ?
O2 C2 1.253(4) . ?
O2 Na1D 2.741(4) . ?
N1 C5 1.400(3) . ?
N1 C3 1.427(3) . ?
N1 C18 1.434(3) . ?
N2 C3 1.247(3) . ?
N4 C4 1.393(3) . ?
N4 C3 1.414(3) . ?
N4 C6 1.444(3) . ?
C1 C2 1.219(4) . ?
C1 Si1 1.864(3) . ?
C1 Si1D 1.883(4) . ?
C1 Na1D 2.490(5) 3_666 ?
C1 Na1 2.530(4) . ?
C1 Na1 2.850(4) 3_666 ?
C2 Na1D 2.707(4) . ?
C2 Na1 2.733(4) . ?
C2 Na1 2.793(3) 3_666 ?
C2 Na1D 3.119(4) 3_666 ?
C4 C5 1.332(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.400(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.512(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(4) . ?
C12 C14 1.528(4) . ?
C12 C13 1.531(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(4) . ?
C15 C17 1.533(4) . ?
C15 H15 1.0000 . ?
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 C23 1.402(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.513(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 Na1D 2.854(4) 3_666 ?
C21 Na1 2.894(3) 3_666 ?
C21 H21 0.9500 . ?
C22 C23 1.403(4) . ?
C22 Na1D 2.727(4) 3_666 ?
C22 H22 1.0000 . ?
C23 C27 1.521(4) . ?
C23 Na1D 2.956(4) 3_666 ?
C24 C26 1.528(4) . ?
C24 C25 1.546(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.530(5) . ?
C27 C28 1.537(5) . ?
C27 H27 1.0000 . ?
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 C31 1.524(4) . ?
C30 C33 1.539(4) . ?
C30 C32 1.540(4) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 C41 1.534(5) . ?
C38 C39 1.538(4) . ?
C38 C40 1.539(5) . ?
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 . ?
Si1 O1 1.627(3) . ?
Si1 Na1 3.217(2) . ?
Si1 H1 1.41(4) . ?
O1 Na1 2.562(4) . ?
Si1D O1D 1.647(6) . ?
Si1D Na1D 3.316(4) 3_666 ?
O1D Na1D 2.561(7) 3_666 ?
Na1 Na1 3.807(4) 3_666 ?
Si3 C47 1.925(5) . ?
Si3 C43 1.926(5) . ?
Si3 C42 1.969(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.519(6) . ?
C43 C44 1.531(6) . ?
C43 C46 1.536(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.521(7) . ?
C47 C48 1.544(7) . ?
C47 C50 1.552(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Si3D C42D 1.859(8) . ?
Si3D C43D 1.912(8) . ?
Si3D C47D 1.944(8) . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 0.9800 . ?
C43D C44D 1.466(10) . ?
C43D C46D 1.563(11) . ?
C43D C45D 1.596(11) . ?
C44D H44D 0.9800 . ?
C44D H44E 0.9800 . ?
C44D H44F 0.9800 . ?
C45D H45D 0.9800 . ?
C45D H45E 0.9800 . ?
C45D H45F 0.9800 . ?
C46D H46D 0.9800 . ?
C46D H46E 0.9800 . ?
C46D H46F 0.9800 . ?
C47D C50D 1.521(11) . ?
C47D C48D 1.544(11) . ?
C47D C49D 1.591(11) . ?
C48D H48D 0.9800 . ?
C48D H48E 0.9800 . ?
C48D H48F 0.9800 . ?
C49D H49D 0.9800 . ?
C49D H49E 0.9800 . ?
C49D H49F 0.9800 . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C34 C36 1.525(7) . ?
C34 C37 1.536(7) . ?
C34 C35 1.540(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34D C36D 1.550(10) . ?
C34D C37D 1.565(11) . ?
C34D C35D 1.574(10) . ?
C35D H35D 0.9800 . ?
C35D H35E 0.9800 . ?
C35D H35F 0.9800 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9800 . ?
C36D H36F 0.9800 . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 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
C34 Si2 C38 110.52(19) . . ?
C34 Si2 C30 116.7(2) . . ?
C38 Si2 C30 111.22(13) . . ?
C38 Si2 C34D 114.8(3) . . ?
C30 Si2 C34D 100.8(3) . . ?
C38 Si2 Si1D 116.90(12) . . ?
C30 Si2 Si1D 112.94(10) . . ?
C34D Si2 Si1D 98.5(3) . . ?
C34 Si2 Si1 109.24(18) . . ?
C38 Si2 Si1 102.32(11) . . ?
C30 Si2 Si1 105.74(9) . . ?
O1 Al1 N2 121.05(13) . . ?
O1 Al1 O2 101.75(14) . 3_666 ?
N2 Al1 O2 103.68(11) . 3_666 ?
N2 Al1 O1D 97.5(2) . . ?
O2 Al1 O1D 96.4(2) 3_666 . ?
N2 Al1 Si3D 129.99(11) . . ?
O2 Al1 Si3D 100.09(10) 3_666 . ?
O1D Al1 Si3D 122.9(2) . . ?
O1 Al1 Si3 109.69(11) . . ?
N2 Al1 Si3 111.75(9) . . ?
O2 Al1 Si3 107.42(9) 3_666 . ?
O1 Al1 Na1 45.89(11) . . ?
N2 Al1 Na1 157.78(9) . . ?
O2 Al1 Na1 68.19(8) 3_666 . ?
Si3 Al1 Na1 90.46(6) . . ?
O1 Al1 Na1D 63.51(12) . 3_666 ?
N2 Al1 Na1D 93.98(9) . 3_666 ?
O2 Al1 Na1D 51.90(10) 3_666 3_666 ?
O1D Al1 Na1D 46.6(2) . 3_666 ?
Si3D Al1 Na1D 134.63(8) . 3_666 ?
Si3 Al1 Na1D 151.34(7) . 3_666 ?
Na1 Al1 Na1D 64.49(6) . 3_666 ?
C2 O2 Al1 137.3(2) . 3_666 ?
C2 O2 Na1D 75.18(19) . . ?
Al1 O2 Na1D 95.68(12) 3_666 . ?
C5 N1 C3 110.1(2) . . ?
C5 N1 C18 124.4(2) . . ?
C3 N1 C18 124.5(2) . . ?
C3 N2 Al1 163.5(2) . . ?
C4 N4 C3 110.4(2) . . ?
C4 N4 C6 121.6(2) . . ?
C3 N4 C6 123.88(19) . . ?
C2 C1 Si1 178.0(3) . . ?
C2 C1 Si1D 148.0(3) . . ?
C2 C1 Na1D 109.6(2) . 3_666 ?
Si1 C1 Na1D 72.22(14) . 3_666 ?
Si1D C1 Na1D 97.65(17) . 3_666 ?
C2 C1 Na1 86.1(2) . . ?
Si1 C1 Na1 92.88(13) . . ?
C2 C1 Na1 74.9(2) . 3_666 ?
Si1 C1 Na1 106.86(15) . 3_666 ?
Na1 C1 Na1 89.89(11) . 3_666 ?
C1 C2 O2 179.4(4) . . ?
C1 C2 Na1D 101.3(2) . . ?
O2 C2 Na1D 78.24(19) . . ?
C1 C2 Na1 67.4(2) . . ?
O2 C2 Na1 112.0(2) . . ?
C1 C2 Na1 80.2(2) . 3_666 ?
O2 C2 Na1 100.11(18) . 3_666 ?
Na1 C2 Na1 87.10(10) . 3_666 ?
C1 C2 Na1D 48.8(2) . 3_666 ?
O2 C2 Na1D 131.5(2) . 3_666 ?
Na1D C2 Na1D 93.43(11) . 3_666 ?
Na1 C2 Na1D 77.87(10) . 3_666 ?
Na1 C2 Na1D 31.45(8) 3_666 3_666 ?
N2 C3 N4 127.2(2) . . ?
N2 C3 N1 130.3(2) . . ?
N4 C3 N1 102.54(19) . . ?
C5 C4 N4 108.8(2) . . ?
C5 C4 H4 125.6 . . ?
N4 C4 H4 125.6 . . ?
C4 C5 N1 108.1(2) . . ?
C4 C5 H5 126.0 . . ?
N1 C5 H5 126.0 . . ?
C11 C6 C7 121.9(2) . . ?
C11 C6 N4 118.4(2) . . ?
C7 C6 N4 119.7(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 121.1(2) . . ?
C6 C7 C12 121.0(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.0(2) . . ?
C10 C11 C15 119.5(2) . . ?
C6 C11 C15 122.6(2) . . ?
C7 C12 C14 110.5(2) . . ?
C7 C12 C13 113.6(2) . . ?
C14 C12 C13 109.9(2) . . ?
C7 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.7(2) . . ?
C11 C15 C17 111.2(2) . . ?
C16 C15 C17 110.3(2) . . ?
C11 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.4(2) . . ?
C23 C18 N1 120.0(2) . . ?
C19 C18 N1 118.6(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C24 120.2(2) . . ?
C18 C19 C24 121.5(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 Na1D 91.39(18) . 3_666 ?
C22 C21 Na1D 70.60(18) . 3_666 ?
C20 C21 Na1 99.26(19) . 3_666 ?
C22 C21 Na1 94.11(19) . 3_666 ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
Na1D C21 H21 108.1 3_666 . ?
Na1 C21 H21 76.4 3_666 . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 Na1D 80.84(19) . 3_666 ?
C23 C22 Na1D 84.99(18) . 3_666 ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
Na1D C22 H22 118.6 3_666 . ?
C18 C23 C22 118.1(3) . . ?
C18 C23 C27 122.5(2) . . ?
C22 C23 C27 119.2(3) . . ?
C18 C23 Na1D 89.00(17) . 3_666 ?
C22 C23 Na1D 66.78(17) . 3_666 ?
C27 C23 Na1D 117.0(2) . 3_666 ?
C19 C24 C26 114.5(2) . . ?
C19 C24 C25 109.0(2) . . ?
C26 C24 C25 108.9(2) . . ?
C19 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.9(3) . . ?
C23 C27 C28 110.0(3) . . ?
C29 C27 C28 107.6(3) . . ?
C23 C27 H27 108.8 . . ?
C29 C27 H27 108.8 . . ?
C28 C27 H27 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C33 107.9(2) . . ?
C31 C30 C32 105.2(2) . . ?
C33 C30 C32 108.1(2) . . ?
C31 C30 Si2 110.18(19) . . ?
C33 C30 Si2 112.8(2) . . ?
C32 C30 Si2 112.3(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C38 C39 108.6(3) . . ?
C41 C38 C40 105.1(3) . . ?
C39 C38 C40 106.6(3) . . ?
C41 C38 Si2 111.1(2) . . ?
C39 C38 Si2 112.7(2) . . ?
C40 C38 Si2 112.3(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 Si1 C1 103.20(16) . . ?
O1 Si1 Si2 117.77(12) . . ?
C1 Si1 Si2 108.84(11) . . ?
O1 Si1 Na1 52.10(12) . . ?
C1 Si1 Na1 51.76(11) . . ?
Si2 Si1 Na1 122.50(6) . . ?
O1 Si1 H1 106.1(17) . . ?
C1 Si1 H1 112.0(17) . . ?
Si2 Si1 H1 108.9(17) . . ?
Na1 Si1 H1 128.6(17) . . ?
Si1 O1 Al1 133.00(19) . . ?
Si1 O1 Na1 97.83(15) . . ?
Al1 O1 Na1 104.86(14) . . ?
O1D Si1D C1 96.6(3) . . ?
O1D Si1D Si2 112.8(2) . . ?
C1 Si1D Si2 113.32(14) . . ?
O1D Si1D Na1D 49.1(2) . 3_666 ?
C1 Si1D Na1D 48.10(13) . 3_666 ?
Si2 Si1D Na1D 119.61(11) . 3_666 ?
Si1D O1D Al1 132.1(4) . . ?
Si1D O1D Na1D 101.8(3) . 3_666 ?
Al1 O1D Na1D 100.4(3) . 3_666 ?
C1 Na1 O1 65.09(11) . . ?
C1 Na1 C2 26.44(9) . . ?
O1 Na1 C2 91.46(11) . . ?
C1 Na1 C2 88.41(11) . 3_666 ?
O1 Na1 C2 76.62(10) . 3_666 ?
C2 Na1 C2 92.90(10) . 3_666 ?
C1 Na1 C1 90.11(11) . 3_666 ?
O1 Na1 C1 99.88(11) . 3_666 ?
C2 Na1 C1 83.43(10) . 3_666 ?
C2 Na1 C1 24.93(9) 3_666 3_666 ?
C1 Na1 C21 109.06(12) . 3_666 ?
O1 Na1 C21 129.30(12) . 3_666 ?
C2 Na1 C21 94.31(11) . 3_666 ?
C2 Na1 C21 152.78(11) 3_666 3_666 ?
C1 Na1 C21 130.82(11) 3_666 3_666 ?
C1 Na1 Si1 35.36(8) . . ?
O1 Na1 Si1 30.07(7) . . ?
C2 Na1 Si1 61.79(7) . . ?
C2 Na1 Si1 84.08(8) 3_666 . ?
C1 Na1 Si1 99.76(9) 3_666 . ?
C21 Na1 Si1 122.28(9) 3_666 . ?
C1 Na1 Al1 85.77(9) . . ?
O1 Na1 Al1 29.25(7) . . ?
C2 Na1 Al1 109.50(9) . . ?
C2 Na1 Al1 54.44(7) 3_666 . ?
C1 Na1 Al1 79.37(8) 3_666 . ?
C21 Na1 Al1 144.43(9) 3_666 . ?
Si1 Na1 Al1 55.13(4) . . ?
C1 Na1 Na1 48.47(9) . 3_666 ?
O1 Na1 Na1 81.29(9) . 3_666 ?
C2 Na1 Na1 47.11(7) . 3_666 ?
C2 Na1 Na1 45.79(7) 3_666 3_666 ?
C1 Na1 Na1 41.64(7) 3_666 3_666 ?
C21 Na1 Na1 134.94(11) 3_666 3_666 ?
Si1 Na1 Na1 65.49(6) . 3_666 ?
Al1 Na1 Na1 79.22(6) . 3_666 ?
C1 Na1D O1D 62.98(17) 3_666 3_666 ?
C1 Na1D C2 91.19(12) 3_666 . ?
O1D Na1D C2 80.90(17) 3_666 . ?
C1 Na1D C22 145.83(16) 3_666 3_666 ?
C2 Na1D C22 121.53(15) . 3_666 ?
C1 Na1D O2 100.14(12) 3_666 . ?
O1D Na1D O2 64.16(15) 3_666 . ?
C2 Na1D O2 26.58(8) . . ?
C22 Na1D O2 113.57(13) 3_666 . ?
C1 Na1D C21 155.45(16) 3_666 3_666 ?
C2 Na1D C21 95.79(14) . 3_666 ?
C22 Na1D C21 28.56(10) 3_666 3_666 ?
O2 Na1D C21 96.51(13) . 3_666 ?
C1 Na1D C23 142.83(16) 3_666 3_666 ?
C2 Na1D C23 119.20(13) . 3_666 ?
C22 Na1D C23 28.23(8) 3_666 3_666 ?
O2 Na1D C23 99.79(11) . 3_666 ?
C21 Na1D C23 49.23(9) 3_666 3_666 ?
C1 Na1D C2 21.62(9) 3_666 3_666 ?
C2 Na1D C2 86.57(11) . 3_666 ?
C22 Na1D C2 139.20(13) 3_666 3_666 ?
O2 Na1D C2 104.11(11) . 3_666 ?
C21 Na1D C2 135.40(14) 3_666 3_666 ?
C23 Na1D C2 154.20(13) 3_666 3_666 ?
C1 Na1D Si1D 34.25(9) 3_666 3_666 ?
C2 Na1D Si1D 88.40(10) . 3_666 ?
C22 Na1D Si1D 142.58(14) 3_666 3_666 ?
O2 Na1D Si1D 82.55(10) . 3_666 ?
C21 Na1D Si1D 168.65(13) 3_666 3_666 ?
C23 Na1D Si1D 119.67(12) 3_666 3_666 ?
C2 Na1D Si1D 55.24(8) 3_666 3_666 ?
C1 Na1D Al1 86.00(11) 3_666 3_666 ?
C2 Na1D Al1 54.68(8) . 3_666 ?
C22 Na1D Al1 119.69(11) 3_666 3_666 ?
O2 Na1D Al1 32.42(6) . 3_666 ?
C21 Na1D Al1 117.13(11) 3_666 3_666 ?
C23 Na1D Al1 94.49(9) 3_666 3_666 ?
C2 Na1D Al1 100.44(9) 3_666 3_666 ?
C47 Si3 C43 114.5(2) . . ?
C47 Si3 C42 102.4(2) . . ?
C43 Si3 C42 106.2(2) . . ?
C47 Si3 Al1 113.16(15) . . ?
C43 Si3 Al1 109.82(15) . . ?
C42 Si3 Al1 110.29(16) . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 110.5(4) . . ?
C45 C43 C46 105.7(4) . . ?
C44 C43 C46 110.0(4) . . ?
C45 C43 Si3 114.4(3) . . ?
C44 C43 Si3 103.2(4) . . ?
C46 C43 Si3 113.1(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 108.4(4) . . ?
C49 C47 C50 110.1(5) . . ?
C48 C47 C50 109.0(4) . . ?
C49 C47 Si3 114.7(4) . . ?
C48 C47 Si3 107.9(4) . . ?
C50 C47 Si3 106.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42D Si3D C43D 107.5(4) . . ?
C42D Si3D C47D 109.3(5) . . ?
C43D Si3D C47D 108.1(4) . . ?
C42D Si3D Al1 114.2(4) . . ?
C43D Si3D Al1 109.9(3) . . ?
C47D Si3D Al1 107.8(3) . . ?
Si3D C42D H42D 109.5 . . ?
Si3D C42D H42E 109.5 . . ?
H42D C42D H42E 109.5 . . ?
Si3D C42D H42F 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?
C44D C43D C46D 108.6(9) . . ?
C44D C43D C45D 105.0(8) . . ?
C46D C43D C45D 101.4(7) . . ?
C44D C43D Si3D 119.9(7) . . ?
C46D C43D Si3D 116.7(7) . . ?
C45D C43D Si3D 102.6(6) . . ?
C43D C44D H44D 109.5 . . ?
C43D C44D H44E 109.5 . . ?
H44D C44D H44E 109.5 . . ?
C43D C44D H44F 109.5 . . ?
H44D C44D H44F 109.5 . . ?
H44E C44D H44F 109.5 . . ?
C43D C45D H45D 109.5 . . ?
C43D C45D H45E 109.5 . . ?
H45D C45D H45E 109.5 . . ?
C43D C45D H45F 109.5 . . ?
H45D C45D H45F 109.5 . . ?
H45E C45D H45F 109.5 . . ?
C43D C46D H46D 109.5 . . ?
C43D C46D H46E 109.5 . . ?
H46D C46D H46E 109.5 . . ?
C43D C46D H46F 109.5 . . ?
H46D C46D H46F 109.5 . . ?
H46E C46D H46F 109.5 . . ?
C50D C47D C48D 109.4(9) . . ?
C50D C47D C49D 103.7(8) . . ?
C48D C47D C49D 104.2(8) . . ?
C50D C47D Si3D 110.6(7) . . ?
C48D C47D Si3D 117.7(8) . . ?
C49D C47D Si3D 110.2(7) . . ?
C47D C48D H48D 109.5 . . ?
C47D C48D H48E 109.5 . . ?
H48D C48D H48E 109.5 . . ?
C47D C48D H48F 109.5 . . ?
H48D C48D H48F 109.5 . . ?
H48E C48D H48F 109.5 . . ?
C47D C49D H49D 109.5 . . ?
C47D C49D H49E 109.5 . . ?
H49D C49D H49E 109.5 . . ?
C47D C49D H49F 109.5 . . ?
H49D C49D H49F 109.5 . . ?
H49E C49D H49F 109.5 . . ?
C47D C50D H50D 109.5 . . ?
C47D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C47D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C36 C34 C37 109.7(4) . . ?
C36 C34 C35 107.5(4) . . ?
C37 C34 C35 107.2(4) . . ?
C36 C34 Si2 112.9(4) . . ?
C37 C34 Si2 111.2(3) . . ?
C35 C34 Si2 108.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36D C34D C37D 104.9(8) . . ?
C36D C34D C35D 104.0(7) . . ?
C37D C34D C35D 103.4(8) . . ?
C36D C34D Si2 112.6(7) . . ?
C37D C34D Si2 115.3(7) . . ?
C35D C34D Si2 115.4(7) . . ?
C34D C35D H35D 109.5 . . ?
C34D C35D H35E 109.5 . . ?
H35D C35D H35E 109.5 . . ?
C34D C35D H35F 109.5 . . ?
H35D C35D H35F 109.5 . . ?
H35E C35D H35F 109.5 . . ?
C34D C36D H36D 109.5 . . ?
C34D C36D H36E 109.5 . . ?
H36D C36D H36E 109.5 . . ?
C34D C36D H36F 109.5 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C34D C37D H37D 109.5 . . ?
C34D C37D H37E 109.5 . . ?
H37D C37D H37E 109.5 . . ?
C34D C37D H37F 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 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
O1 Al1 N2 C3 78.5(8) . . . . ?
O2 Al1 N2 C3 -34.5(8) 3_666 . . . ?
O1D Al1 N2 C3 63.9(8) . . . . ?
Si3D Al1 N2 C3 -150.6(7) . . . . ?
Si3 Al1 N2 C3 -149.9(7) . . . . ?
Na1 Al1 N2 C3 30.9(9) . . . . ?
Na1D Al1 N2 C3 17.2(7) 3_666 . . . ?
Si1D C1 C2 Na1D 62.2(5) . . . . ?
Na1D C1 C2 Na1D -84.6(2) 3_666 . . . ?
Na1 C1 C2 Na1 -90.94(10) 3_666 . . . ?
Na1 C1 C2 Na1 90.94(10) . . . 3_666 ?
Si1D C1 C2 Na1D 146.8(6) . . . 3_666 ?
Al1 O2 C2 Na1D 82.2(3) 3_666 . . . ?
Al1 O2 C2 Na1 91.3(3) 3_666 . . . ?
Al1 O2 C2 Na1 0.3(4) 3_666 . . 3_666 ?
Al1 O2 C2 Na1D -1.9(5) 3_666 . . 3_666 ?
Na1D O2 C2 Na1D -84.1(2) . . . 3_666 ?
Al1 N2 C3 N4 177.4(6) . . . . ?
Al1 N2 C3 N1 -3.2(9) . . . . ?
C4 N4 C3 N2 -179.3(2) . . . . ?
C6 N4 C3 N2 -21.9(4) . . . . ?
C4 N4 C3 N1 1.2(3) . . . . ?
C6 N4 C3 N1 158.6(2) . . . . ?
C5 N1 C3 N2 179.7(3) . . . . ?
C18 N1 C3 N2 10.8(4) . . . . ?
C5 N1 C3 N4 -0.8(3) . . . . ?
C18 N1 C3 N4 -169.7(2) . . . . ?
C3 N4 C4 C5 -1.2(3) . . . . ?
C6 N4 C4 C5 -159.2(2) . . . . ?
N4 C4 C5 N1 0.6(3) . . . . ?
C3 N1 C5 C4 0.2(3) . . . . ?
C18 N1 C5 C4 169.1(2) . . . . ?
C4 N4 C6 C11 67.3(3) . . . . ?
C3 N4 C6 C11 -87.7(3) . . . . ?
C4 N4 C6 C7 -110.2(3) . . . . ?
C3 N4 C6 C7 94.9(3) . . . . ?
C11 C6 C7 C8 -1.5(4) . . . . ?
N4 C6 C7 C8 175.8(2) . . . . ?
C11 C6 C7 C12 -179.5(2) . . . . ?
N4 C6 C7 C12 -2.1(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C12 C7 C8 C9 178.3(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C6 -0.5(4) . . . . ?
C9 C10 C11 C15 -179.7(2) . . . . ?
C7 C6 C11 C10 1.6(4) . . . . ?
N4 C6 C11 C10 -175.8(2) . . . . ?
C7 C6 C11 C15 -179.2(2) . . . . ?
N4 C6 C11 C15 3.4(3) . . . . ?
C8 C7 C12 C14 -100.2(3) . . . . ?
C6 C7 C12 C14 77.7(3) . . . . ?
C8 C7 C12 C13 23.8(4) . . . . ?
C6 C7 C12 C13 -158.3(2) . . . . ?
C10 C11 C15 C16 69.3(3) . . . . ?
C6 C11 C15 C16 -109.9(3) . . . . ?
C10 C11 C15 C17 -54.4(3) . . . . ?
C6 C11 C15 C17 126.4(3) . . . . ?
C5 N1 C18 C23 78.1(3) . . . . ?
C3 N1 C18 C23 -114.5(3) . . . . ?
C5 N1 C18 C19 -99.7(3) . . . . ?
C3 N1 C18 C19 67.6(3) . . . . ?
C23 C18 C19 C20 3.5(4) . . . . ?
N1 C18 C19 C20 -178.7(2) . . . . ?
C23 C18 C19 C24 -171.8(2) . . . . ?
N1 C18 C19 C24 6.1(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C24 C19 C20 C21 173.9(2) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C19 C20 C21 Na1D 67.3(3) . . . 3_666 ?
C19 C20 C21 Na1 99.6(2) . . . 3_666 ?
C20 C21 C22 C23 1.2(4) . . . . ?
Na1D C21 C22 C23 -78.5(3) 3_666 . . . ?
Na1 C21 C22 C23 -102.1(3) 3_666 . . . ?
C20 C21 C22 Na1D 79.8(3) . . . 3_666 ?
C19 C18 C23 C22 -3.2(4) . . . . ?
N1 C18 C23 C22 179.1(2) . . . . ?
C19 C18 C23 C27 172.2(3) . . . . ?
N1 C18 C23 C27 -5.6(4) . . . . ?
C19 C18 C23 Na1D -66.0(2) . . . 3_666 ?
N1 C18 C23 Na1D 116.2(2) . . . 3_666 ?
C21 C22 C23 C18 0.8(4) . . . . ?
Na1D C22 C23 C18 -75.5(2) 3_666 . . . ?
C21 C22 C23 C27 -174.8(3) . . . . ?
Na1D C22 C23 C27 109.0(3) 3_666 . . . ?
C21 C22 C23 Na1D 76.2(3) . . . 3_666 ?
C20 C19 C24 C26 25.2(4) . . . . ?
C18 C19 C24 C26 -159.6(2) . . . . ?
C20 C19 C24 C25 -97.0(3) . . . . ?
C18 C19 C24 C25 78.2(3) . . . . ?
C18 C23 C27 C29 148.4(3) . . . . ?
C22 C23 C27 C29 -36.3(4) . . . . ?
Na1D C23 C27 C29 40.9(3) 3_666 . . . ?
C18 C23 C27 C28 -91.5(3) . . . . ?
C22 C23 C27 C28 83.9(3) . . . . ?
Na1D C23 C27 C28 161.0(2) 3_666 . . . ?
Na1 C1 Si1 O1 -8.86(16) . . . . ?
Na1 C1 Si1 O1 81.90(16) 3_666 . . . ?
Na1 C1 Si1 Si2 116.99(9) . . . . ?
Na1 C1 Si1 Si2 -152.25(9) 3_666 . . . ?
Na1 C1 Si1 Na1 90.76(13) 3_666 . . . ?
C1 Si1 O1 Al1 -110.0(3) . . . . ?
Si2 Si1 O1 Al1 130.1(2) . . . . ?
Na1 Si1 O1 Al1 -118.8(3) . . . . ?
C1 Si1 O1 Na1 8.82(16) . . . . ?
Si2 Si1 O1 Na1 -111.08(11) . . . . ?
N2 Al1 O1 Si1 -41.0(3) . . . . ?
O2 Al1 O1 Si1 73.0(3) 3_666 . . . ?
Si3 Al1 O1 Si1 -173.5(2) . . . . ?
Na1 Al1 O1 Si1 116.1(3) . . . . ?
N2 Al1 O1 Na1 -157.13(11) . . . . ?
O2 Al1 O1 Na1 -43.10(14) 3_666 . . . ?
Si3 Al1 O1 Na1 70.43(13) . . . . ?
C2 C1 Si1D O1D -139.9(5) . . . . ?
Na1D C1 Si1D O1D 8.7(3) 3_666 . . . ?
C2 C1 Si1D Si2 101.7(5) . . . . ?
Na1D C1 Si1D Si2 -109.64(14) 3_666 . . . ?
C2 C1 Si1D Na1D -148.6(5) . . . 3_666 ?
C1 Si1D O1D Al1 107.4(5) . . . . ?
Si2 Si1D O1D Al1 -133.9(4) . . . . ?
Na1D Si1D O1D Al1 115.9(6) 3_666 . . . ?
C1 Si1D O1D Na1D -8.6(3) . . . 3_666 ?
Si2 Si1D O1D Na1D 110.1(2) . . . 3_666 ?
C38 Si2 C34 C36 39.2(4) . . . . ?
C30 Si2 C34 C36 167.6(3) . . . . ?
Si1 Si2 C34 C36 -72.6(4) . . . . ?
C38 Si2 C34 C37 -84.6(4) . . . . ?
C30 Si2 C34 C37 43.7(4) . . . . ?
Si1 Si2 C34 C37 163.5(3) . . . . ?
C38 Si2 C34 C35 158.0(3) . . . . ?
C30 Si2 C34 C35 -73.7(4) . . . . ?
Si1 Si2 C34 C35 46.1(4) . . . . ?
