# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1875008'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H74 Al2 N4 Si2'
_chemical_formula_sum            'C48 H74 Al2 N4 Si2'
_chemical_formula_weight         817.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.039(2)
_cell_length_b                   10.144(2)
_cell_length_c                   13.835(3)
_cell_angle_alpha                103.40(2)
_cell_angle_beta                 97.39(2)
_cell_angle_gamma                114.85(3)
_cell_volume                     1202.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      20.207

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46064
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         20.548
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4929
_reflns_number_gt                4013
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0380P)²+0.6554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4929
_refine_ls_number_parameters     305
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H2X H 0.834(2) 0.399(2) 0.4058(15) 0.040(5) Uiso 1 1 d D . . . .
H2Y H 0.876(2) 0.6226(19) 0.3856(15) 0.039(5) Uiso 1 1 d D . . . .
C3 C 1.03956(18) 0.66197(19) 0.82245(13) 0.0234(4) Uani 1 1 d . . . . .
H3 H 1.079395 0.634759 0.766788 0.028 Uiso 1 1 calc R U . . .
C4 C 1.11908(19) 0.6994(2) 0.92276(14) 0.0310(4) Uani 1 1 d . . . . .
H4 H 1.213313 0.697263 0.935612 0.037 Uiso 1 1 calc R U . . .
C7 C 0.84624(18) 0.7078(2) 0.88594(12) 0.0235(4) Uani 1 1 d . . . . .
H7 H 0.752661 0.711320 0.873674 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9273(2) 0.7457(2) 0.98536(13) 0.0304(4) Uani 1 1 d . . . . .
H6 H 0.889679 0.776265 1.041416 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0624(2) 0.7395(2) 1.00386(13) 0.0308(4) Uani 1 1 d . . . . .
H5 H 1.116239 0.762865 1.072335 0.037 Uiso 1 1 calc R U . . .
C8 C 0.92028(17) 0.87069(17) 0.66262(12) 0.0191(3) Uani 1 1 d . . . . .
C9 C 0.85917(19) 0.91804(18) 0.57726(13) 0.0249(4) Uani 1 1 d . . . . .
H9A H 0.854463 0.854290 0.510474 0.037 Uiso 1 1 calc R U . . .
H9B H 0.926596 1.025891 0.586777 0.037 Uiso 1 1 calc R U . . .
H9C H 0.757172 0.904359 0.579692 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9232(2) 0.96960(18) 0.76542(13) 0.0265(4) Uani 1 1 d . . . . .
H11A H 0.978112 1.078003 0.770814 0.040 Uiso 1 1 calc R U . . .
H11B H 0.974497 0.950434 0.821707 0.040 Uiso 1 1 calc R U . . .
H11C H 0.818971 0.943840 0.769685 0.040 Uiso 1 1 calc R U . . .
C10 C 1.08033(19) 0.8946(2) 0.65936(14) 0.0291(4) Uani 1 1 d . . . . .
H10A H 1.076219 0.828816 0.593630 0.044 Uiso 1 1 calc R U . . .
H10B H 1.121720 0.868354 0.715835 0.044 Uiso 1 1 calc R U . . .
H10C H 1.145610 1.002109 0.666540 0.044 Uiso 1 1 calc R U . . .
C2 C 0.90188(17) 0.66443(17) 0.80371(11) 0.0165(3) Uani 1 1 d . . . . .
Si1 Si 0.75701(5) 0.48426(5) 0.38610(4) 0.02436(13) Uani 1 1 d D . . . .
N1 N 0.81584(14) 0.70662(14) 0.64007(9) 0.0173(3) Uani 1 1 d . . . . .
Al1 Al 0.64743(5) 0.53519(5) 0.53085(3) 0.01577(12) Uani 1 1 d . . . . .
H1 H 0.5410(18) 0.6220(19) 0.5228(13) 0.021(4) Uiso 1 1 d . . . . .
C1 C 0.80707(16) 0.61668(17) 0.69759(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.69172(15) 0.47520(14) 0.64800(10) 0.0204(3) Uani 1 1 d D U . . .
C12 C 0.65802(18) 0.33359(17) 0.67526(12) 0.0206(3) Uani 1 1 d D U . . .
C13 C 0.7762(3) 0.2833(3) 0.6550(2) 0.0304(6) Uani 0.804(3) 1 d D U P A 1
H13A H 0.782448 0.273665 0.583822 0.046 Uiso 0.804(3) 1 calc R U P A 1
H13B H 0.747885 0.184137 0.666209 0.046 Uiso 0.804(3) 1 calc R U P A 1
H13C H 0.875052 0.359547 0.701905 0.046 Uiso 0.804(3) 1 calc R U P A 1
C14 C 0.6481(3) 0.3503(2) 0.78887(16) 0.0260(5) Uani 0.804(3) 1 d D U P A 1
H14A H 0.586745 0.401920 0.805752 0.039 Uiso 0.804(3) 1 calc R U P A 1
H14B H 0.750508 0.410896 0.835056 0.039 Uiso 0.804(3) 1 calc R U P A 1
H14C H 0.600950 0.248504 0.797085 0.039 Uiso 0.804(3) 1 calc R U P A 1
C15 C 0.5021(2) 0.2118(2) 0.60741(17) 0.0274(5) Uani 0.804(3) 1 d D U P A 1
H15A H 0.503650 0.195487 0.535004 0.041 Uiso 0.804(3) 1 calc R U P A 1
H15B H 0.426237 0.245709 0.620765 0.041 Uiso 0.804(3) 1 calc R U P A 1
H15C H 0.476120 0.115644 0.622778 0.041 Uiso 0.804(3) 1 calc R U P A 1
C13A C 0.6099(10) 0.2001(9) 0.5677(6) 0.026(2) Uani 0.196(3) 1 d D U P A 2
H13X H 0.529100 0.199268 0.519150 0.039 Uiso 0.196(3) 1 calc R U P A 2
H13Y H 0.573221 0.100626 0.579568 0.039 Uiso 0.196(3) 1 calc R U P A 2
H13Z H 0.698158 0.219338 0.539076 0.039 Uiso 0.196(3) 1 calc R U P A 2
C14A C 0.7892(9) 0.3246(9) 0.7374(7) 0.029(2) Uani 0.196(3) 1 d D U P A 2
H14X H 0.756034 0.219572 0.738854 0.043 Uiso 0.196(3) 1 calc R U P A 2
H14Y H 0.821501 0.394386 0.807756 0.043 Uiso 0.196(3) 1 calc R U P A 2
H14Z H 0.874492 0.354172 0.705455 0.043 Uiso 0.196(3) 1 calc R U P A 2
C15A C 0.5269(9) 0.3065(10) 0.7171(7) 0.031(2) Uani 0.196(3) 1 d D U P A 2
H15X H 0.447097 0.306823 0.668414 0.046 Uiso 0.196(3) 1 calc R U P A 2
H15Y H 0.556337 0.387475 0.782375 0.046 Uiso 0.196(3) 1 calc R U P A 2
H15Z H 0.488758 0.206910 0.728876 0.046 Uiso 0.196(3) 1 calc R U P A 2
C17 C 0.53550(18) 0.21770(18) 0.22087(12) 0.0208(3) Uani 1 1 d . . . . .
C18 C 0.44892(18) 0.13562(19) 0.12051(13) 0.0232(4) Uani 1 1 d . . . . .
H18 H 0.384690 0.028665 0.103368 0.028 Uiso 1 1 calc R U . . .
C19 C 0.45264(18) 0.2038(2) 0.04435(13) 0.0251(4) Uani 1 1 d . . . . .
C20 C 0.54594(19) 0.3610(2) 0.07269(13) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.549129 0.411334 0.022373 0.031 Uiso 1 1 calc R U . . .
C21 C 0.63493(18) 0.44695(19) 0.17281(14) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.7372(2) 0.6160(2) 0.19464(17) 0.0405(5) Uani 1 1 d . . . . .
H22A H 0.843150 0.635693 0.205121 0.061 Uiso 1 1 calc R U . . .
H22B H 0.724737 0.674693 0.256680 0.061 Uiso 1 1 calc R U . . .
H22C H 0.710012 0.647121 0.136272 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5256(2) 0.1333(2) 0.29807(14) 0.0290(4) Uani 1 1 d . . . . .
H23A H 0.445961 0.026943 0.266677 0.044 Uiso 1 1 calc R U . . .
H23B H 0.501281 0.183030 0.357830 0.044 Uiso 1 1 calc R U . . .
H23C H 0.623265 0.134903 0.319985 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3578(2) 0.1106(2) -0.06360(14) 0.0357(4) Uani 1 1 d . . . . .
H24A H 0.377203 0.176707 -0.107221 0.053 Uiso 1 1 calc R U . . .
H24B H 0.250107 0.065181 -0.064033 0.053 Uiso 1 1 calc R U . . .
H24C H 0.384356 0.028910 -0.090017 0.053 Uiso 1 1 calc R U . . .
C16 C 0.63248(17) 0.37665(18) 0.24939(12) 0.0207(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C2 1.385(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.377(3) . ?
C7 C6 1.381(2) . ?
C7 C2 1.392(2) . ?
C6 C5 1.378(2) . ?
C8 N1 1.475(2) . ?
C8 C9 1.525(2) . ?
C8 C11 1.527(2) . ?
C8 C10 1.529(2) . ?
C2 C1 1.490(2) . ?
Si1 H2Y 1.414(16) . ?
Si1 H2X 1.425(16) . ?
Si1 C16 1.9025(18) . ?
Si1 Al1 2.4602(8) . ?
N1 C1 1.327(2) . ?
N1 Al1 1.9543(16) . ?
Al1 H1 1.653(16) . ?
Al1 H1 1.796(17) 2_666 ?
Al1 N2 1.9220(14) . ?
Al1 C1 2.3716(17) . ?
Al1 Al1 2.7004(12) 2_666 ?
C1 N2 1.347(2) . ?
N2 C12 1.482(2) . ?
C12 C15A 1.453(8) . ?
C12 C13 1.508(3) . ?
C12 C15 1.522(3) . ?
C12 C14A 1.526(7) . ?
C12 C14 1.562(3) . ?
C12 C13A 1.617(7) . ?
C17 C18 1.386(2) . ?
C17 C16 1.411(2) . ?
C17 C23 1.505(2) . ?
C18 C19 1.385(2) . ?
C19 C20 1.391(3) . ?
C19 C24 1.501(2) . ?
C20 C21 1.394(3) . ?
C21 C16 1.405(2) . ?
C21 C22 1.512(3) . ?

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
C2 C3 C4 119.76(15) . . ?
C5 C4 C3 120.46(16) . . ?
C6 C7 C2 119.87(15) . . ?
C5 C6 C7 120.46(16) . . ?
C4 C5 C6 119.78(16) . . ?
N1 C8 C9 105.73(12) . . ?
N1 C8 C11 112.66(13) . . ?
C9 C8 C11 108.26(13) . . ?
N1 C8 C10 110.38(13) . . ?
C9 C8 C10 109.16(14) . . ?
C11 C8 C10 110.46(14) . . ?
C3 C2 C7 119.63(14) . . ?
C3 C2 C1 122.19(14) . . ?
C7 C2 C1 118.15(13) . . ?
H2Y Si1 H2X 102.7(11) . . ?
H2Y Si1 C16 107.9(8) . . ?
H2X Si1 C16 105.3(8) . . ?
H2Y Si1 Al1 109.8(8) . . ?
H2X Si1 Al1 108.4(8) . . ?
C16 Si1 Al1 121.16(5) . . ?
C1 N1 C8 129.46(13) . . ?
C1 N1 Al1 90.49(10) . . ?
C8 N1 Al1 140.05(10) . . ?
H1 Al1 H1 77.0(9) . 2_666 ?
H1 Al1 N2 123.3(6) . . ?
H1 Al1 N2 95.5(5) 2_666 . ?
H1 Al1 N1 95.7(6) . . ?
H1 Al1 N1 155.4(5) 2_666 . ?
N2 Al1 N1 68.60(6) . . ?
H1 Al1 C1 113.6(6) . . ?
H1 Al1 C1 128.0(5) 2_666 . ?
N2 Al1 C1 34.59(6) . . ?
N1 Al1 C1 34.02(5) . . ?
H1 Al1 Si1 118.0(6) . . ?
H1 Al1 Si1 98.5(5) 2_666 . ?
N2 Al1 Si1 118.66(5) . . ?
N1 Al1 Si1 105.58(5) . . ?
C1 Al1 Si1 116.15(4) . . ?
H1 Al1 Al1 40.4(6) . 2_666 ?
H1 Al1 Al1 36.6(5) 2_666 2_666 ?
N2 Al1 Al1 113.57(5) . 2_666 ?
N1 Al1 Al1 131.70(5) . 2_666 ?
C1 Al1 Al1 130.92(5) . 2_666 ?
Si1 Al1 Al1 112.72(3) . 2_666 ?
N1 C1 N2 109.58(13) . . ?
N1 C1 C2 126.14(14) . . ?
N2 C1 C2 124.17(14) . . ?
N1 C1 Al1 55.49(8) . . ?
N2 C1 Al1 54.12(8) . . ?
C2 C1 Al1 177.70(11) . . ?
C1 N2 C12 127.50(13) . . ?
C1 N2 Al1 91.29(10) . . ?
C12 N2 Al1 139.28(10) . . ?
C15A C12 N2 104.3(4) . . ?
N2 C12 C13 109.64(14) . . ?
N2 C12 C15 107.04(14) . . ?
C13 C12 C15 110.06(16) . . ?
C15A C12 C14A 116.7(5) . . ?
N2 C12 C14A 117.9(3) . . ?
N2 C12 C14 113.66(14) . . ?
C13 C12 C14 109.77(16) . . ?
C15 C12 C14 106.57(15) . . ?
C15A C12 C13A 109.6(5) . . ?
N2 C12 C13A 105.6(3) . . ?
C14A C12 C13A 102.1(5) . . ?
C18 C17 C16 120.55(15) . . ?
C18 C17 C23 118.62(15) . . ?
C16 C17 C23 120.82(15) . . ?
C19 C18 C17 122.40(16) . . ?
C18 C19 C20 117.18(16) . . ?
C18 C19 C24 120.71(17) . . ?
C20 C19 C24 122.11(17) . . ?
C19 C20 C21 121.90(16) . . ?
C20 C21 C16 120.64(16) . . ?
C20 C21 C22 117.74(16) . . ?
C16 C21 C22 121.59(16) . . ?
C21 C16 C17 117.31(15) . . ?
C21 C16 Si1 123.13(12) . . ?
C17 C16 Si1 119.54(13) . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_sad_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1875010'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H64 Al2 N4 Si2), C7 H8'
_chemical_formula_sum            'C39.50 H68 Al2 N4 Si2'
_chemical_formula_weight         709.11

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'

_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                   18.949(2)
_cell_length_b                   11.775(2)
_cell_length_c                   20.216(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.27(2)
_cell_angle_gamma                90
_cell_volume                     4407.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.187
_cell_measurement_theta_max      25.3025

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86568
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.100
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9064
_reflns_number_gt                7089
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0351P)²+2.4010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9064
_refine_ls_number_parameters     544
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88007(8) 0.33037(13) 0.84554(8) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.89024(7) 0.43055(11) 0.81740(6) 0.0157(3) Uani 1 1 d . . . . .
Al1 Al 0.79066(3) 0.37859(4) 0.63940(2) 0.02100(12) Uani 1 1 d . . . . .
Si1 Si 0.79753(2) 0.42858(4) 0.76548(2) 0.01495(10) Uani 1 1 d . . . . .
Si2 Si 0.73228(2) 0.58019(4) 0.80397(2) 0.01420(10) Uani 1 1 d . . . . .
Al2 Al 0.75286(3) 0.79483(4) 0.79071(2) 0.01881(11) Uani 1 1 d . . . . .
C2 C 0.93473(8) 0.25779(14) 0.88957(8) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.80953(7) 0.30663(11) 0.82371(7) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.97035(9) 0.17399(15) 0.86069(9) 0.0243(4) Uani 1 1 d . . . . .
H3 H 0.960640 0.164769 0.812927 0.029 Uiso 1 1 calc R U . . .
N3 N 0.70070(7) 0.54295(11) 0.88109(6) 0.0163(3) Uani 1 1 d . . . . .
C4 C 1.02003(10) 0.10400(16) 0.90176(9) 0.0298(4) Uani 1 1 d . . . . .
H4 H 1.043874 0.046233 0.882021 0.036 Uiso 1 1 calc R U . . .
N4 N 0.63600(7) 0.54187(11) 0.78088(6) 0.0161(3) Uani 1 1 d . . . . .
C5 C 1.03507(9) 0.11777(16) 0.97118(9) 0.0290(4) Uani 1 1 d . . . . .
H5 H 1.069857 0.070618 0.999053 0.035 Uiso 1 1 calc R U . . .
C6 C 0.99929(10) 0.20049(16) 1.00004(9) 0.0278(4) Uani 1 1 d . . . . .
H6 H 1.009088 0.209260 1.047840 0.033 Uiso 1 1 calc R U . . .
C7 C 0.94916(9) 0.27068(15) 0.95946(8) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.924774 0.327423 0.979442 0.028 Uiso 1 1 calc R U . . .
C8 C 0.76898(9) 0.19997(13) 0.82770(9) 0.0205(4) Uani 1 1 d . . . . .
C9 C 0.68965(9) 0.23412(15) 0.80618(11) 0.0322(4) Uani 1 1 d . . . . .
H9A H 0.680351 0.264176 0.759931 0.048 Uiso 1 1 calc R U . . .
H9B H 0.678649 0.292573 0.836991 0.048 Uiso 1 1 calc R U . . .
H9C H 0.659048 0.167522 0.807808 0.048 Uiso 1 1 calc R U . . .
C10 C 0.78376(10) 0.15126(16) 0.89938(9) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.750077 0.088882 0.901517 0.043 Uiso 1 1 calc R U . . .
H10B H 0.777238 0.210896 0.931361 0.043 Uiso 1 1 calc R U . . .
H10C H 0.833440 0.122756 0.911234 0.043 Uiso 1 1 calc R U . . .
C11 C 0.78691(10) 0.11305(14) 0.77770(9) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.755168 0.046943 0.776086 0.040 Uiso 1 1 calc R U . . .
H11B H 0.837341 0.089066 0.792335 0.040 Uiso 1 1 calc R U . . .
H11C H 0.779723 0.147349 0.732597 0.040 Uiso 1 1 calc R U . . .
C12 C 0.95672(8) 0.49955(14) 0.82181(8) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.98764(10) 0.53480(17) 0.89487(9) 0.0314(4) Uani 1 1 d . . . . .
H13A H 1.028312 0.586758 0.896149 0.047 Uiso 1 1 calc R U . . .
H13B H 1.004349 0.467252 0.922029 0.047 Uiso 1 1 calc R U . . .
H13C H 0.950125 0.573023 0.913348 0.047 Uiso 1 1 calc R U . . .
C15 C 0.93226(9) 0.60507(15) 0.77933(9) 0.0286(4) Uani 1 1 d . . . . .
H15A H 0.973476 0.656175 0.781282 0.043 Uiso 1 1 calc R U . . .
H15B H 0.894595 0.644153 0.797155 0.043 Uiso 1 1 calc R U . . .
H15C H 0.913009 0.582682 0.732265 0.043 Uiso 1 1 calc R U . . .
C14 C 1.01326(10) 0.43570(17) 0.79275(11) 0.0347(5) Uani 1 1 d . . . . .
H14A H 0.991953 0.410847 0.746555 0.052 Uiso 1 1 calc R U . . .
H14B H 1.029847 0.369281 0.821005 0.052 Uiso 1 1 calc R U . . .
H14C H 1.054322 0.485933 0.792004 0.052 Uiso 1 1 calc R U . . .
C16 C 0.87803(10) 0.28338(17) 0.64158(10) 0.0339(5) Uani 1 1 d . . . . .
H16A H 0.872844 0.242025 0.598750 0.051 Uiso 1 1 calc R U . . .
H16B H 0.883384 0.229080 0.679058 0.051 Uiso 1 1 calc R U . . .
H16C H 0.920832 0.332197 0.648011 0.051 Uiso 1 1 calc R U . . .
C18 C 0.78865(10) 0.52410(17) 0.58956(9) 0.0302(4) Uani 1 1 d . . . . .
H18A H 0.798788 0.509665 0.544748 0.045 Uiso 1 1 calc R U . . .
H18B H 0.825330 0.575516 0.614877 0.045 Uiso 1 1 calc R U . . .
H18C H 0.740840 0.558991 0.584432 0.045 Uiso 1 1 calc R U . . .
C17 C 0.70093(9) 0.28810(16) 0.60910(9) 0.0280(4) Uani 1 1 d . . . . .
H17A H 0.659244 0.332431 0.615824 0.042 Uiso 1 1 calc R U . . .
H17B H 0.704196 0.217835 0.635556 0.042 Uiso 1 1 calc R U . . .
H17C H 0.695144 0.269481 0.561000 0.042 Uiso 1 1 calc R U . . .
C19 C 0.63238(8) 0.53115(13) 0.84613(8) 0.0164(3) Uani 1 1 d . . . . .
C20 C 0.56539(8) 0.51372(14) 0.87215(8) 0.0190(3) Uani 1 1 d . . . . .
C21 C 0.53974(9) 0.40421(15) 0.87875(9) 0.0255(4) Uani 1 1 d . . . . .
H21 H 0.567263 0.340359 0.870461 0.031 Uiso 1 1 calc R U . . .
C22 C 0.47407(10) 0.38841(18) 0.89741(10) 0.0332(4) Uani 1 1 d . . . . .
H22 H 0.456683 0.313754 0.901941 0.040 Uiso 1 1 calc R U . . .
C23 C 0.43404(10) 0.48095(19) 0.90938(9) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.388665 0.469884 0.921291 0.041 Uiso 1 1 calc R U . . .
C24 C 0.45959(10) 0.58971(18) 0.90413(9) 0.0325(4) Uani 1 1 d . . . . .
H24 H 0.432200 0.653144 0.913298 0.039 Uiso 1 1 calc R U . . .
C25 C 0.52537(9) 0.60653(16) 0.88543(9) 0.0252(4) Uani 1 1 d . . . . .
H25 H 0.542864 0.681371 0.881764 0.030 Uiso 1 1 calc R U . . .
C26 C 0.57902(8) 0.53928(14) 0.71781(8) 0.0191(3) Uani 1 1 d . . . . .
C27 C 0.54731(10) 0.42024(16) 0.70475(9) 0.0286(4) Uani 1 1 d . . . . .
H27A H 0.511221 0.419732 0.662103 0.043 Uiso 1 1 calc R U . . .
H27B H 0.524389 0.398172 0.741950 0.043 Uiso 1 1 calc R U . . .
H27C H 0.585944 0.366371 0.701819 0.043 Uiso 1 1 calc R U . . .
C28 C 0.51850(10) 0.62446(17) 0.71978(9) 0.0321(4) Uani 1 1 d . . . . .
H28A H 0.539480 0.699293 0.732940 0.048 Uiso 1 1 calc R U . . .
H28B H 0.490706 0.599241 0.752802 0.048 Uiso 1 1 calc R U . . .
H28C H 0.486552 0.629378 0.674877 0.048 Uiso 1 1 calc R U . . .
C29 C 0.61752(9) 0.57271(16) 0.66207(8) 0.0257(4) Uani 1 1 d . . . . .
H29A H 0.583472 0.569478 0.618220 0.039 Uiso 1 1 calc R U . . .
H29B H 0.657553 0.520106 0.661883 0.039 Uiso 1 1 calc R U . . .
H29C H 0.636379 0.650123 0.670134 0.039 Uiso 1 1 calc R U . . .
C30 C 0.73070(9) 0.55138(14) 0.95495(8) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.81252(9) 0.55456(17) 0.96253(9) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.828315 0.486599 0.941722 0.043 Uiso 1 1 calc R U . . .
H31B H 0.835783 0.556695 1.010685 0.043 Uiso 1 1 calc R U . . .
H31C H 0.826019 0.622445 0.940038 0.043 Uiso 1 1 calc R U . . .
C32 C 0.71029(10) 0.44702(16) 0.99140(9) 0.0283(4) Uani 1 1 d . . . . .
H32A H 0.657689 0.443728 0.985894 0.042 Uiso 1 1 calc R U . . .
H32B H 0.732860 0.451772 1.039653 0.042 Uiso 1 1 calc R U . . .
H32C H 0.727219 0.378457 0.972074 0.042 Uiso 1 1 calc R U . . .
C33 C 0.70506(10) 0.66030(16) 0.98350(9) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.717952 0.725841 0.958618 0.043 Uiso 1 1 calc R U . . .
H33B H 0.728256 0.667336 1.031496 0.043 Uiso 1 1 calc R U . . .
H33C H 0.652522 0.657614 0.978689 0.043 Uiso 1 1 calc R U . . .
C34 C 0.65967(10) 0.85684(16) 0.80576(11) 0.0356(5) Uani 1 1 d . . . . .
H34A H 0.623615 0.855279 0.763099 0.053 Uiso 0.5 1 calc R U P . .
H34B H 0.666778 0.935272 0.822024 0.053 Uiso 0.5 1 calc R U P . .
H34C H 0.642784 0.810451 0.839558 0.053 Uiso 0.5 1 calc R U P . .
H34D H 0.665170 0.878723 0.853355 0.053 Uiso 0.5 1 calc R U P . .
H34E H 0.622007 0.798730 0.794430 0.053 Uiso 0.5 1 calc R U P . .
H34F H 0.646001 0.923551 0.776896 0.053 Uiso 0.5 1 calc R U P . .
C36 C 0.76862(12) 0.81766(16) 0.69762(9) 0.0343(5) Uani 1 1 d . . . . .
H36A H 0.734161 0.771245 0.665792 0.051 Uiso 0.5 1 calc R U P . .
H36B H 0.817980 0.795058 0.695920 0.051 Uiso 0.5 1 calc R U P . .
H36C H 0.761502 0.897931 0.685190 0.051 Uiso 0.5 1 calc R U P . .
H36D H 0.808268 0.871577 0.698809 0.051 Uiso 0.5 1 calc R U P . .
H36E H 0.724448 0.847765 0.668682 0.051 Uiso 0.5 1 calc R U P . .
H36F H 0.780927 0.744892 0.679411 0.051 Uiso 0.5 1 calc R U P . .
C35 C 0.83674(10) 0.83671(16) 0.86356(10) 0.0332(5) Uani 1 1 d . . . . .
H35A H 0.822488 0.834588 0.907390 0.050 Uiso 0.5 1 calc R U P . .
H35B H 0.852937 0.913461 0.855333 0.050 Uiso 0.5 1 calc R U P . .
H35C H 0.876187 0.782737 0.863907 0.050 Uiso 0.5 1 calc R U P . .
H35D H 0.878586 0.852603 0.843697 0.050 Uiso 0.5 1 calc R U P . .
H35E H 0.848137 0.773729 0.895754 0.050 Uiso 0.5 1 calc R U P . .
H35F H 0.824887 0.904454 0.887180 0.050 Uiso 0.5 1 calc R U P . .
C1T C 0.4531(5) 0.5182(8) 0.5175(5) 0.0340(18) Uani 0.381(8) 1 d D U P A -1
C2T C 0.4922(5) 0.6061(8) 0.4956(5) 0.032(2) Uani 0.381(8) 1 d D U P A -1
H2T H 0.475278 0.682119 0.495503 0.038 Uiso 0.381(8) 1 calc R U P A -1
C3T C 0.5558(5) 0.5828(8) 0.4739(4) 0.034(2) Uani 0.381(8) 1 d D U P A -1
H3T H 0.582178 0.643104 0.459352 0.040 Uiso 0.381(8) 1 calc R U P A -1
C4T C 0.5805(4) 0.4731(10) 0.4733(4) 0.034(2) Uani 0.381(8) 1 d D U P A -1
H4T H 0.623918 0.457216 0.458794 0.041 Uiso 0.381(8) 1 calc R U P A -1
C5T C 0.5412(5) 0.3862(9) 0.4943(6) 0.035(2) Uani 0.381(8) 1 d D U P A -1
H5T H 0.557797 0.310225 0.493560 0.042 Uiso 0.381(8) 1 calc R U P A -1
C6T C 0.4782(5) 0.4079(8) 0.5161(5) 0.034(2) Uani 0.381(8) 1 d D U P A -1
H6T H 0.452074 0.346920 0.530291 0.040 Uiso 0.381(8) 1 calc R U P A -1
C7T C 0.3853(5) 0.5453(12) 0.5421(5) 0.059(3) Uani 0.381(8) 1 d D U P A -1
H7TA H 0.382662 0.627317 0.549432 0.088 Uiso 0.381(8) 1 calc R U P A -1
H7TB H 0.386088 0.505191 0.584709 0.088 Uiso 0.381(8) 1 calc R U P A -1
H7TC H 0.343097 0.521012 0.508092 0.088 Uiso 0.381(8) 1 calc R U P A -1
C1A C 0.4565(14) 0.501(2) 0.5174(16) 0.036(4) Uani 0.119(8) 1 d D U P A -2
C2A C 0.4989(16) 0.410(2) 0.5074(16) 0.037(4) Uani 0.119(8) 1 d D U P A -2
H2A H 0.484481 0.334632 0.515433 0.044 Uiso 0.119(8) 1 calc R U P A -2
C3A C 0.5625(15) 0.429(3) 0.4856(14) 0.037(4) Uani 0.119(8) 1 d D U P A -2
H3A H 0.591703 0.366115 0.478709 0.045 Uiso 0.119(8) 1 calc R U P A -2
C4A C 0.5841(11) 0.539(3) 0.4736(11) 0.036(4) Uani 0.119(8) 1 d D U P A -2
H4A H 0.627988 0.550976 0.459062 0.043 Uiso 0.119(8) 1 calc R U P A -2
C5A C 0.5411(13) 0.629(2) 0.4831(14) 0.034(4) Uani 0.119(8) 1 d D U P A -2
H5A H 0.554538 0.704326 0.473723 0.041 Uiso 0.119(8) 1 calc R U P A -2
C6A C 0.4789(17) 0.611(2) 0.506(2) 0.033(4) Uani 0.119(8) 1 d D U P A -2
H6A H 0.450782 0.673928 0.514638 0.040 Uiso 0.119(8) 1 calc R U P A -2
C7A C 0.3860(13) 0.488(3) 0.5389(16) 0.039(5) Uani 0.119(8) 1 d D U P A -2
H7AA H 0.375023 0.407419 0.542116 0.058 Uiso 0.119(8) 1 calc R U P A -2
H7AB H 0.347525 0.524726 0.505594 0.058 Uiso 0.119(8) 1 calc R U P A -2
H7AC H 0.389301 0.524267 0.583215 0.058 Uiso 0.119(8) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(2) . ?
C1 N2 1.3450(19) . ?
C1 C2 1.484(2) . ?
C1 Si1 2.3080(16) . ?
N1 C12 1.4857(19) . ?
N1 Si1 1.8451(13) . ?
Al1 C18 1.984(2) . ?
Al1 C17 1.9898(18) . ?
Al1 C16 1.9921(18) . ?
Al1 Si1 2.5921(7) . ?
Si1 N2 1.8401(14) . ?
Si1 Si2 2.3937(7) . ?
Si2 N3 1.8379(14) . ?
Si2 N4 1.8407(13) . ?
Si2 C19 2.3085(16) . ?
Si2 Al2 2.5799(8) . ?
Al2 C36 1.9855(19) . ?
Al2 C35 1.9858(19) . ?
Al2 C34 1.9932(19) . ?
C2 C7 1.389(2) . ?
C2 C3 1.392(2) . ?
N2 C8 1.483(2) . ?
C3 C4 1.387(2) . ?
N3 C19 1.344(2) . ?
N3 C30 1.484(2) . ?
C4 C5 1.381(3) . ?
N4 C19 1.341(2) . ?
N4 C26 1.4858(19) . ?
C5 C6 1.385(3) . ?
C6 C7 1.388(2) . ?
C8 C11 1.526(2) . ?
C8 C9 1.527(2) . ?
C8 C10 1.528(2) . ?
C12 C14 1.525(2) . ?
C12 C15 1.525(2) . ?
C12 C13 1.526(2) . ?
C19 C20 1.488(2) . ?
C20 C25 1.389(2) . ?
C20 C21 1.394(2) . ?
C21 C22 1.388(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.391(2) . ?
C26 C29 1.519(2) . ?
C26 C27 1.526(2) . ?
C26 C28 1.530(2) . ?
C30 C32 1.524(2) . ?
C30 C31 1.526(2) . ?
C30 C33 1.528(2) . ?
C1T C6T 1.386(9) . ?
C1T C2T 1.398(9) . ?
C1T C7T 1.507(8) . ?
C2T C3T 1.395(9) . ?
C3T C4T 1.374(9) . ?
C4T C5T 1.384(9) . ?
C5T C6T 1.381(8) . ?
C1A C2A 1.385(13) . ?
C1A C6A 1.391(13) . ?
C1A C7A 1.499(16) . ?
C2A C3A 1.388(13) . ?
C3A C4A 1.393(14) . ?
C4A C5A 1.382(14) . ?
C5A C6A 1.374(13) . ?

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 C1 N2 105.43(13) . . ?
N1 C1 C2 128.02(14) . . ?
N2 C1 C2 126.52(14) . . ?
N1 C1 Si1 53.05(8) . . ?
N2 C1 Si1 52.84(8) . . ?
C2 C1 Si1 172.50(12) . . ?
C1 N1 C12 130.69(13) . . ?
C1 N1 Si1 91.43(9) . . ?
C12 N1 Si1 137.19(11) . . ?
C18 Al1 C17 112.53(8) . . ?
C18 Al1 C16 115.05(9) . . ?
C17 Al1 C16 110.93(9) . . ?
C18 Al1 Si1 107.15(6) . . ?
C17 Al1 Si1 106.58(6) . . ?
C16 Al1 Si1 103.78(6) . . ?
N2 Si1 N1 70.89(6) . . ?
N2 Si1 C1 35.63(5) . . ?
N1 Si1 C1 35.51(6) . . ?
N2 Si1 Si2 112.10(5) . . ?
N1 Si1 Si2 107.50(5) . . ?
C1 Si1 Si2 117.75(4) . . ?
N2 Si1 Al1 115.17(5) . . ?
N1 Si1 Al1 113.89(5) . . ?
C1 Si1 Al1 117.43(4) . . ?
Si2 Si1 Al1 124.58(2) . . ?
N3 Si2 N4 70.89(6) . . ?
N3 Si2 C19 35.58(6) . . ?
N4 Si2 C19 35.50(6) . . ?
N3 Si2 Si1 112.43(5) . . ?
N4 Si2 Si1 106.70(5) . . ?
C19 Si2 Si1 117.01(4) . . ?
N3 Si2 Al2 113.93(5) . . ?
N4 Si2 Al2 112.17(5) . . ?
C19 Si2 Al2 115.93(4) . . ?
Si1 Si2 Al2 126.65(2) . . ?
C36 Al2 C35 114.30(9) . . ?
C36 Al2 C34 114.31(9) . . ?
C35 Al2 C34 113.03(9) . . ?
C36 Al2 Si2 106.71(6) . . ?
C35 Al2 Si2 106.32(6) . . ?
C34 Al2 Si2 100.64(6) . . ?
C7 C2 C3 119.72(15) . . ?
C7 C2 C1 120.57(15) . . ?
C3 C2 C1 119.68(15) . . ?
C1 N2 C8 130.41(13) . . ?
C1 N2 Si1 91.53(10) . . ?
C8 N2 Si1 134.47(11) . . ?
C4 C3 C2 119.89(16) . . ?
C19 N3 C30 131.03(13) . . ?
C19 N3 Si2 91.69(10) . . ?
C30 N3 Si2 135.52(11) . . ?
C5 C4 C3 120.39(17) . . ?
C19 N4 C26 131.48(13) . . ?
C19 N4 Si2 91.65(10) . . ?
C26 N4 Si2 136.31(11) . . ?
C4 C5 C6 119.81(16) . . ?
C5 C6 C7 120.30(17) . . ?
C6 C7 C2 119.88(16) . . ?
N2 C8 C11 109.94(13) . . ?
N2 C8 C9 104.56(13) . . ?
C11 C8 C9 109.39(15) . . ?
N2 C8 C10 112.13(14) . . ?
C11 C8 C10 110.77(14) . . ?
C9 C8 C10 109.87(15) . . ?
N1 C12 C14 111.31(14) . . ?
N1 C12 C15 105.03(12) . . ?
C14 C12 C15 109.81(15) . . ?
N1 C12 C13 110.67(13) . . ?
C14 C12 C13 110.50(15) . . ?
C15 C12 C13 109.36(15) . . ?
N4 C19 N3 105.23(13) . . ?
N4 C19 C20 125.90(14) . . ?
N3 C19 C20 128.84(14) . . ?
N4 C19 Si2 52.85(8) . . ?
N3 C19 Si2 52.73(8) . . ?
C20 C19 Si2 173.29(12) . . ?
C25 C20 C21 119.57(15) . . ?
C25 C20 C19 120.12(15) . . ?
C21 C20 C19 120.15(15) . . ?
C22 C21 C20 120.07(17) . . ?
C23 C22 C21 120.03(18) . . ?
C22 C23 C24 120.32(17) . . ?
C23 C24 C25 120.11(17) . . ?
C20 C25 C24 119.88(17) . . ?
N4 C26 C29 104.79(12) . . ?
N4 C26 C27 110.79(13) . . ?
C29 C26 C27 110.08(14) . . ?
N4 C26 C28 112.09(13) . . ?
C29 C26 C28 109.29(15) . . ?
C27 C26 C28 109.68(14) . . ?
N3 C30 C32 110.50(14) . . ?
N3 C30 C31 105.45(13) . . ?
C32 C30 C31 109.15(14) . . ?
N3 C30 C33 110.60(13) . . ?
C32 C30 C33 111.14(14) . . ?
C31 C30 C33 109.84(15) . . ?
C6T C1T C2T 118.7(7) . . ?
C6T C1T C7T 121.7(8) . . ?
C2T C1T C7T 119.6(9) . . ?
C3T C2T C1T 120.3(8) . . ?
C4T C3T C2T 120.4(8) . . ?
C3T C4T C5T 119.1(8) . . ?
C6T C5T C4T 121.3(8) . . ?
C5T C6T C1T 120.2(8) . . ?
C2A C1A C6A 119.5(15) . . ?
C2A C1A C7A 122.9(17) . . ?
C6A C1A C7A 117.7(16) . . ?
C1A C2A C3A 119.4(16) . . ?
C2A C3A C4A 120.8(16) . . ?
C5A C4A C3A 119.3(15) . . ?
C6A C5A C4A 120.0(16) . . ?
C5A C6A C1A 121.0(16) . . ?

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 C1 N1 C12 -179.04(14) . . . . ?
C2 C1 N1 C12 -1.0(3) . . . . ?
Si1 C1 N1 C12 -171.60(19) . . . . ?
N2 C1 N1 Si1 -7.43(12) . . . . ?
C2 C1 N1 Si1 170.64(15) . . . . ?
C1 N1 Si1 N2 5.54(9) . . . . ?
C12 N1 Si1 N2 176.16(17) . . . . ?
C12 N1 Si1 C1 170.6(2) . . . . ?
C1 N1 Si1 Si2 113.49(9) . . . . ?
C12 N1 Si1 Si2 -75.89(16) . . . . ?
C1 N1 Si1 Al1 -104.27(9) . . . . ?
C12 N1 Si1 Al1 66.35(16) . . . . ?
N1 C1 C2 C7 90.6(2) . . . . ?
N2 C1 C2 C7 -91.7(2) . . . . ?
N1 C1 C2 C3 -91.2(2) . . . . ?
N2 C1 C2 C3 86.5(2) . . . . ?
N1 C1 N2 C8 168.03(15) . . . . ?
C2 C1 N2 C8 -10.1(3) . . . . ?
Si1 C1 N2 C8 160.58(19) . . . . ?
N1 C1 N2 Si1 7.45(12) . . . . ?
C2 C1 N2 Si1 -170.65(14) . . . . ?
N1 Si1 N2 C1 -5.52(9) . . . . ?
Si2 Si1 N2 C1 -107.23(9) . . . . ?
Al1 Si1 N2 C1 102.59(9) . . . . ?
N1 Si1 N2 C8 -164.74(16) . . . . ?
C1 Si1 N2 C8 -159.2(2) . . . . ?
Si2 Si1 N2 C8 93.55(15) . . . . ?
Al1 Si1 N2 C8 -56.64(15) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -178.28(16) . . . . ?
N4 Si2 N3 C19 -4.79(9) . . . . ?
Si1 Si2 N3 C19 -105.51(9) . . . . ?
Al2 Si2 N3 C19 101.66(9) . . . . ?
N4 Si2 N3 C30 -170.09(16) . . . . ?
C19 Si2 N3 C30 -165.3(2) . . . . ?
Si1 Si2 N3 C30 89.19(15) . . . . ?
Al2 Si2 N3 C30 -63.64(15) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
N3 Si2 N4 C19 4.80(9) . . . . ?
Si1 Si2 N4 C19 113.32(9) . . . . ?
Al2 Si2 N4 C19 -104.00(9) . . . . ?
N3 Si2 N4 C26 176.43(16) . . . . ?
C19 Si2 N4 C26 171.6(2) . . . . ?
Si1 Si2 N4 C26 -75.05(15) . . . . ?
Al2 Si2 N4 C26 67.62(16) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C1 C2 C7 C6 178.60(16) . . . . ?
C1 N2 C8 C11 -72.9(2) . . . . ?
Si1 N2 C8 C11 79.30(18) . . . . ?
C1 N2 C8 C9 169.73(16) . . . . ?
Si1 N2 C8 C9 -38.0(2) . . . . ?
C1 N2 C8 C10 50.7(2) . . . . ?
Si1 N2 C8 C10 -157.01(13) . . . . ?
C1 N1 C12 C14 62.0(2) . . . . ?
Si1 N1 C12 C14 -105.56(17) . . . . ?
C1 N1 C12 C15 -179.18(16) . . . . ?
Si1 N1 C12 C15 13.2(2) . . . . ?
C1 N1 C12 C13 -61.3(2) . . . . ?
Si1 N1 C12 C13 131.14(15) . . . . ?
C26 N4 C19 N3 -178.72(15) . . . . ?
Si2 N4 C19 N3 -6.44(12) . . . . ?
C26 N4 C19 C20 -0.5(3) . . . . ?
Si2 N4 C19 C20 171.79(14) . . . . ?
C26 N4 C19 Si2 -172.28(19) . . . . ?
C30 N3 C19 N4 172.81(15) . . . . ?
Si2 N3 C19 N4 6.45(12) . . . . ?
C30 N3 C19 C20 -5.3(3) . . . . ?
Si2 N3 C19 C20 -171.71(15) . . . . ?
C30 N3 C19 Si2 166.36(19) . . . . ?
N4 C19 C20 C25 -87.2(2) . . . . ?
N3 C19 C20 C25 90.6(2) . . . . ?
N4 C19 C20 C21 88.2(2) . . . . ?
N3 C19 C20 C21 -94.0(2) . . . . ?
C25 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -174.43(16) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C21 C20 C25 C24 -1.0(3) . . . . ?
C19 C20 C25 C24 174.45(16) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C19 N4 C26 C29 172.39(16) . . . . ?
Si2 N4 C26 C29 3.6(2) . . . . ?
C19 N4 C26 C27 -68.9(2) . . . . ?
Si2 N4 C26 C27 122.29(15) . . . . ?
C19 N4 C26 C28 54.0(2) . . . . ?
Si2 N4 C26 C28 -114.82(16) . . . . ?
C19 N3 C30 C32 58.1(2) . . . . ?
Si2 N3 C30 C32 -141.60(14) . . . . ?
C19 N3 C30 C31 175.88(16) . . . . ?
Si2 N3 C30 C31 -23.8(2) . . . . ?
C19 N3 C30 C33 -65.4(2) . . . . ?
Si2 N3 C30 C33 94.91(17) . . . . ?
C6T C1T C2T C3T -1.0(13) . . . . ?
C7T C1T C2T C3T 178.8(9) . . . . ?
C1T C2T C3T C4T 0.5(12) . . . . ?
C2T C3T C4T C5T 0.4(12) . . . . ?
C3T C4T C5T C6T -0.6(14) . . . . ?
C4T C5T C6T C1T 0.0(15) . . . . ?
C2T C1T C6T C5T 0.8(14) . . . . ?
C7T C1T C6T C5T -179.0(10) . . . . ?
C6A C1A C2A C3A -1(2) . . . . ?
C7A C1A C2A C3A 178(2) . . . . ?
C1A C2A C3A C4A 0.0(19) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
C3A C4A C5A C6A 2(4) . . . . ?
C4A C5A C6A C1A -3(5) . . . . ?
C2A C1A C6A C5A 2(4) . . . . ?
C7A C1A C6A C5A -177(3) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_sad_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1875009'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 Al2 N4 Si4'
_chemical_formula_sum            'C30 H54 Al2 N4 Si4'
_chemical_formula_weight         637.09

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'

_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                   13.559(2)
_cell_length_b                   8.253(2)
_cell_length_c                   17.689(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.31(2)
_cell_angle_gamma                90
_cell_volume                     1926.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6089
_cell_measurement_theta_min      2.3665
_cell_measurement_theta_max      26.003

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32188
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3950
_reflns_number_gt                3120
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0556P)²+0.9579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3950
_refine_ls_number_parameters     258
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85026(4) 0.58379(7) 0.40418(3) 0.02943(16) Uani 1 1 d D . . . .
H1Y H 0.8635(19) 0.501(3) 0.3355(11) 0.050(7) Uiso 1 1 d D . . . .
H1X H 0.7568(15) 0.670(3) 0.3745(15) 0.057(8) Uiso 1 1 d D . . . .
Si2 Si 0.98918(4) 0.75669(7) 0.44523(4) 0.03072(17) Uani 1 1 d D . . . .
H2X H 0.966(2) 0.852(3) 0.5071(13) 0.061(8) Uiso 1 1 d D . . . .
H2Y H 0.997(2) 0.871(3) 0.3851(13) 0.063(8) Uiso 1 1 d D . . . .
Al1 Al 0.85072(4) 0.38999(7) 0.50898(3) 0.02430(16) Uani 1 1 d . . . . .
C15 C 0.89181(18) 0.6736(3) 0.65094(14) 0.0441(6) Uani 1 1 d . . . . .
H15A H 0.951579 0.621871 0.639151 0.066 Uiso 1 1 calc R U . . .
H15B H 0.912798 0.742499 0.696965 0.066 Uiso 1 1 calc R U . . .
H15C H 0.857788 0.739957 0.606637 0.066 Uiso 1 1 calc R U . . .
N1 N 0.73449(11) 0.2590(2) 0.50864(9) 0.0228(4) Uani 1 1 d D U . . .
N2 N 0.79042(11) 0.4496(2) 0.59336(9) 0.0242(4) Uani 1 1 d D U . . .
C1 C 0.72318(13) 0.3295(2) 0.57439(10) 0.0215(4) Uani 1 1 d D U . . .
C2 C 0.6528(6) 0.2729(14) 0.6226(7) 0.0224(13) Uani 0.680(18) 1 d D U P A 1
C3 C 0.6825(6) 0.1525(10) 0.6781(5) 0.0269(12) Uani 0.680(18) 1 d D U P A 1
H3 H 0.747366 0.103526 0.684899 0.032 Uiso 0.680(18) 1 calc R U P A 1
C4 C 0.6172(6) 0.1044(9) 0.7232(3) 0.0363(14) Uani 0.680(18) 1 d D U P A 1
H4 H 0.637827 0.023266 0.761709 0.044 Uiso 0.680(18) 1 calc R U P A 1
C5 C 0.5223(6) 0.1732(11) 0.7130(4) 0.0365(16) Uani 0.680(18) 1 d D U P A 1
H5 H 0.478234 0.139451 0.744652 0.044 Uiso 0.680(18) 1 calc R U P A 1
C6 C 0.4912(4) 0.2904(11) 0.6572(4) 0.0336(15) Uani 0.680(18) 1 d D U P A 1
H6 H 0.425529 0.336900 0.649913 0.040 Uiso 0.680(18) 1 calc R U P A 1
C7 C 0.5565(5) 0.3400(10) 0.6119(5) 0.0292(14) Uani 0.680(18) 1 d D U P A 1
H7 H 0.535269 0.420516 0.573205 0.035 Uiso 0.680(18) 1 calc R U P A 1
C2A C 0.6388(13) 0.296(3) 0.6147(14) 0.020(3) Uani 0.320(18) 1 d D U P A 2
C3A C 0.6529(12) 0.178(2) 0.6724(10) 0.026(2) Uani 0.320(18) 1 d D U P A 2
H3A H 0.714950 0.119754 0.685880 0.031 Uiso 0.320(18) 1 calc R U P A 2
C4A C 0.5759(14) 0.1448(15) 0.7105(8) 0.032(3) Uani 0.320(18) 1 d D U P A 2
H4A H 0.583041 0.060680 0.748000 0.038 Uiso 0.320(18) 1 calc R U P A 2
C5A C 0.4897(12) 0.237(2) 0.6924(9) 0.035(3) Uani 0.320(18) 1 d D U P A 2
H5A H 0.438711 0.219797 0.720510 0.042 Uiso 0.320(18) 1 calc R U P A 2
C6A C 0.4744(9) 0.352(2) 0.6353(9) 0.030(3) Uani 0.320(18) 1 d D U P A 2
H6A H 0.411594 0.408212 0.621523 0.036 Uiso 0.320(18) 1 calc R U P A 2
C7A C 0.5500(9) 0.386(2) 0.5980(9) 0.018(2) Uani 0.320(18) 1 d D U P A 2
H7A H 0.541806 0.471471 0.560977 0.021 Uiso 0.320(18) 1 calc R U P A 2
C8 C 0.67501(15) 0.1305(3) 0.46126(11) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.56604(16) 0.1859(4) 0.42890(15) 0.0558(8) Uani 1 1 d . . . . .
H9A H 0.566251 0.290061 0.402307 0.084 Uiso 1 1 calc R U . . .
H9B H 0.531655 0.198289 0.471606 0.084 Uiso 1 1 calc R U . . .
H9C H 0.530256 0.105079 0.392033 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6794(3) -0.0272(3) 0.50698(15) 0.0578(8) Uani 1 1 d . . . . .
H10A H 0.649621 -0.114983 0.471747 0.087 Uiso 1 1 calc R U . . .
H10B H 0.641207 -0.014546 0.547396 0.087 Uiso 1 1 calc R U . . .
H10C H 0.750122 -0.053281 0.531150 0.087 Uiso 1 1 calc R U . . .
C11 C 0.72609(16) 0.1021(3) 0.39402(12) 0.0329(5) Uani 1 1 d . . . . .
H11A H 0.688695 0.019008 0.359321 0.049 Uiso 1 1 calc R U . . .
H11B H 0.795949 0.065672 0.414444 0.049 Uiso 1 1 calc R U . . .
H11C H 0.726433 0.203282 0.365110 0.049 Uiso 1 1 calc R U . . .
C12 C 0.81885(15) 0.5432(3) 0.66666(12) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.8740(2) 0.4335(4) 0.73262(13) 0.0517(7) Uani 1 1 d . . . . .
H13A H 0.827200 0.350140 0.742840 0.078 Uiso 1 1 calc R U . . .
H13B H 0.898322 0.498391 0.779602 0.078 Uiso 1 1 calc R U . . .
H13C H 0.931646 0.381576 0.717684 0.078 Uiso 1 1 calc R U . . .
C14 C 0.72840(19) 0.6268(3) 0.68773(15) 0.0464(6) Uani 1 1 d . . . . .
H14A H 0.690092 0.686548 0.642564 0.070 Uiso 1 1 calc R U . . .
H14B H 0.752559 0.702224 0.730790 0.070 Uiso 1 1 calc R U . . .
H14C H 0.684477 0.545187 0.703358 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 H1Y 1.440(17) . ?
Si1 H1X 1.445(17) . ?
Si1 Si2 2.3413(9) . ?
Si1 Al1 2.4473(9) . ?
Si2 H2X 1.439(18) . ?
Si2 H2Y 1.448(18) . ?
Si2 Al1 2.4545(9) 3_766 ?
Al1 N1 1.9100(16) . ?
Al1 N2 1.9236(17) . ?
Al1 C1 2.3451(19) . ?
C15 C12 1.530(3) . ?
N1 C1 1.340(2) . ?
N1 C8 1.472(2) . ?
N2 C1 1.336(2) . ?
N2 C12 1.482(2) . ?
C1 C2 1.493(5) . ?
C1 C2A 1.507(10) . ?
C2 C3 1.390(6) . ?
C2 C7 1.391(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.377(6) . ?
C6 C7 1.386(6) . ?
C2A C7A 1.388(11) . ?
C2A C3A 1.393(11) . ?
C3A C4A 1.393(11) . ?
C4A C5A 1.367(11) . ?
C5A C6A 1.370(10) . ?
C6A C7A 1.370(10) . ?
C8 C10 1.526(3) . ?
C8 C11 1.526(3) . ?
C8 C9 1.527(3) . ?
C12 C14 1.526(3) . ?
C12 C13 1.529(3) . ?

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
H1Y Si1 H1X 101.3(14) . . ?
H1Y Si1 Si2 107.7(10) . . ?
H1X Si1 Si2 112.8(10) . . ?
H1Y Si1 Al1 110.5(10) . . ?
H1X Si1 Al1 116.6(10) . . ?
Si2 Si1 Al1 107.57(3) . . ?
H2X Si2 H2Y 105.6(16) . . ?
H2X Si2 Si1 105.4(11) . . ?
H2Y Si2 Si1 111.3(11) . . ?
H2X Si2 Al1 110.5(11) . 3_766 ?
H2Y Si2 Al1 110.7(11) . 3_766 ?
Si1 Si2 Al1 112.90(3) . 3_766 ?
N1 Al1 N2 69.47(7) . . ?
N1 Al1 C1 34.86(6) . . ?
N2 Al1 C1 34.73(7) . . ?
N1 Al1 Si1 120.62(6) . . ?
N2 Al1 Si1 119.55(6) . . ?
C1 Al1 Si1 129.74(5) . . ?
N1 Al1 Si2 112.85(6) . 3_766 ?
N2 Al1 Si2 111.82(6) . 3_766 ?
C1 Al1 Si2 115.39(5) . 3_766 ?
Si1 Al1 Si2 114.84(3) . 3_766 ?
C1 N1 C8 130.52(16) . . ?
C1 N1 Al1 90.62(12) . . ?
C8 N1 Al1 138.86(12) . . ?
C1 N2 C12 129.16(16) . . ?
C1 N2 Al1 90.16(11) . . ?
C12 N2 Al1 137.79(12) . . ?
N2 C1 N1 109.40(16) . . ?
N2 C1 C2 125.3(6) . . ?
N1 C1 C2 125.1(6) . . ?
N2 C1 C2A 124.5(12) . . ?
N1 C1 C2A 125.6(13) . . ?
N2 C1 Al1 55.11(9) . . ?
N1 C1 Al1 54.53(9) . . ?
C2 C1 Al1 171.5(3) . . ?
C2A C1 Al1 177.7(6) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 120.1(5) . . ?
C4 C3 C2 119.6(4) . . ?
C5 C4 C3 120.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C6 C7 C2 120.6(5) . . ?
C7A C2A C3A 119.8(9) . . ?
C7A C2A C1 121.1(9) . . ?
C3A C2A C1 119.0(9) . . ?
C4A C3A C2A 120.0(9) . . ?
C5A C4A C3A 118.3(8) . . ?
C4A C5A C6A 122.3(8) . . ?
C7A C6A C5A 119.6(9) . . ?
C6A C7A C2A 119.7(9) . . ?
N1 C8 C10 111.30(17) . . ?
N1 C8 C11 105.49(15) . . ?
C10 C8 C11 108.24(19) . . ?
N1 C8 C9 110.69(18) . . ?
C10 C8 C9 111.7(2) . . ?
C11 C8 C9 109.13(18) . . ?
N2 C12 C14 112.79(17) . . ?
N2 C12 C13 109.97(18) . . ?
C14 C12 C13 111.1(2) . . ?
N2 C12 C15 104.87(16) . . ?
C14 C12 C15 108.44(19) . . ?
C13 C12 C15 109.42(19) . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056

