# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1829446'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2018-03-13 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H28 Al N3 Si2'
_chemical_formula_sum            'C13 H28 Al N3 Si2'
_chemical_formula_weight         309.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.379(2)
_cell_length_b                   13.613(3)
_cell_length_c                   22.304(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.760(13)
_cell_angle_gamma                90
_cell_volume                     1930.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10902
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.130
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2616
_reflns_number_total             3410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0847P)²+1.2513P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1857
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.05266(13) 0.18240(6) 0.43339(4) 0.0256(3) Uani 1 1 d . . . . .
Si2 Si 0.43433(13) 0.40066(7) 0.69557(4) 0.0290(3) Uani 1 1 d . . . . .
Al1 Al 0.63319(14) 0.19239(7) 0.63609(4) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.9160(4) 0.1978(2) 0.49744(12) 0.0260(6) Uani 1 1 d . . . . .
H1 H 0.904(5) 0.157(2) 0.5161(14) 0.013(9) Uiso 1 1 d . . . . .
N2 N 0.7370(4) 0.27412(18) 0.57112(11) 0.0245(6) Uani 1 1 d . . . . .
N3 N 0.5602(4) 0.32625(19) 0.64733(11) 0.0270(6) Uani 1 1 d . . . . .
C1 C 1.1237(5) 0.0505(2) 0.43378(15) 0.0349(8) Uani 1 1 d . . . . .
H1A H 1.2042 0.0343 0.4718 0.052 Uiso 1 1 calc GR . . . .
H1B H 1.2092 0.0367 0.4002 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.9953 0.0107 0.4295 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.8761(5) 0.2109(3) 0.36507(14) 0.0400(9) Uani 1 1 d . . . . .
H2A H 0.7530 0.1677 0.3635 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.9520 0.2007 0.3292 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.8302 0.2795 0.3666 0.060 Uiso 1 1 calc GR . . . .
C3 C 1.2922(5) 0.2599(3) 0.43752(16) 0.0371(8) Uani 1 1 d . . . . .
H3A H 1.2517 0.3294 0.4377 0.056 Uiso 1 1 calc GR . . . .
H3B H 1.3713 0.2468 0.4026 0.056 Uiso 1 1 calc GR . . . .
H3C H 1.3802 0.2447 0.4745 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.8318(4) 0.2815(2) 0.51980(13) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.8439(5) 0.3724(2) 0.49125(14) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.9120 0.3786 0.4551 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7543(5) 0.4528(2) 0.51686(14) 0.0278(7) Uani 1 1 d . . . . .
H6 H 0.7616 0.5149 0.4977 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6555(5) 0.4462(2) 0.56893(14) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.5936 0.5022 0.5857 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6485(4) 0.3548(2) 0.59648(13) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.4014(5) 0.1088(3) 0.60398(15) 0.0340(8) Uani 1 1 d . . . . .
H9A H 0.2938 0.1493 0.5819 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.3398 0.0752 0.6372 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.4543 0.0600 0.5767 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.8541(5) 0.1405(3) 0.69381(14) 0.0358(8) Uani 1 1 d . . . . .
H10A H 0.9923 0.1552 0.6798 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.8376 0.0692 0.6973 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.8428 0.1711 0.7332 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.3623(6) 0.3193(3) 0.75758(15) 0.0415(9) Uani 1 1 d . . . . .
H11A H 0.2560 0.2719 0.7419 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.3053 0.3591 0.7891 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.4876 0.2841 0.7745 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.1926(6) 0.4546(3) 0.65675(16) 0.0446(9) Uani 1 1 d . . . . .
H12A H 0.2314 0.5004 0.6256 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.1141 0.4899 0.6860 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.1046 0.4021 0.6381 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.6116(6) 0.4999(3) 0.72698(17) 0.0461(9) Uani 1 1 d . . . . .
H13A H 0.7411 0.4708 0.7459 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.5409 0.5371 0.7570 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.6461 0.5440 0.6945 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.747(3) . ?
Si1 C1 1.852(3) . ?
Si1 C2 1.859(3) . ?
Si1 C3 1.853(3) . ?
Si2 N3 1.724(3) . ?
Si2 C11 1.859(4) . ?
Si2 C12 1.856(4) . ?
Si2 C13 1.861(4) . ?
Al1 N2 1.984(3) . ?
Al1 N3 1.903(3) . ?
Al1 C8 2.386(3) . ?
Al1 C9 1.954(3) . ?
Al1 C10 1.960(3) . ?
N1 H1 0.70(3) . ?
N1 C4 1.371(4) . ?
N2 C4 1.342(4) . ?
N2 C8 1.377(4) . ?
N3 C8 1.364(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.396(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 104.57(14) . . ?
N1 Si1 C2 109.61(15) . . ?
N1 Si1 C3 110.86(14) . . ?
C1 Si1 C2 109.75(17) . . ?
C1 Si1 C3 110.59(16) . . ?
C3 Si1 C2 111.26(17) . . ?
N3 Si2 C11 105.74(15) . . ?
N3 Si2 C12 110.69(15) . . ?
N3 Si2 C13 111.20(15) . . ?
C11 Si2 C13 109.41(17) . . ?
C12 Si2 C11 109.61(17) . . ?
C12 Si2 C13 110.09(19) . . ?
N2 Al1 C8 35.25(10) . . ?
N3 Al1 N2 70.07(10) . . ?
N3 Al1 C8 34.84(10) . . ?
N3 Al1 C9 114.83(14) . . ?
N3 Al1 C10 115.43(14) . . ?
C9 Al1 N2 110.31(13) . . ?
C9 Al1 C8 117.18(13) . . ?
C9 Al1 C10 120.78(15) . . ?
C10 Al1 N2 114.62(13) . . ?
C10 Al1 C8 121.87(13) . . ?
Si1 N1 H1 118(3) . . ?
C4 N1 Si1 129.4(2) . . ?
C4 N1 H1 112(3) . . ?
C4 N2 Al1 150.1(2) . . ?
C4 N2 C8 121.3(3) . . ?
C8 N2 Al1 88.52(18) . . ?
Si2 N3 Al1 140.96(15) . . ?
C8 N3 Si2 126.7(2) . . ?
C8 N3 Al1 92.33(19) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.1(3) . . ?
N2 C4 N1 117.7(3) . . ?
N2 C4 C5 120.1(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 117.9(3) . . ?
C8 C7 H7 121.0 . . ?
N2 C8 Al1 56.23(15) . . ?
N2 C8 C7 120.2(3) . . ?
N3 C8 Al1 52.83(15) . . ?
N3 C8 N2 109.0(3) . . ?
N3 C8 C7 130.8(3) . . ?
C7 C8 Al1 175.5(2) . . ?
Al1 C9 H9A 109.5 . . ?
Al1 C9 H9B 109.5 . . ?
Al1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1829451'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2018-03-13 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16.5 H31.5 Al N4.5 Si3'
_chemical_formula_sum            'C16.50 H31.50 Al N4.50 Si3'
_chemical_formula_weight         404.21
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.001(3)
_cell_length_b                   20.578(4)
_cell_length_c                   14.373(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5028.3(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6914
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku CrystalClear-SM Expert 2.0 r15'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                3160
_reflns_number_total             5335
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.53571(12) 0.84497(10) 0.50359(14) 0.0371(5) Uani 1 1 d . . . . .
Si2 Si 0.72920(14) 0.91386(10) 0.2455(2) 0.0542(7) Uani 1 1 d . . . . .
Si3 Si 0.28072(12) 0.68556(11) 0.14050(14) 0.0380(5) Uani 1 1 d . . . . .
Al1 Al 0.59240(11) 0.80639(9) 0.29605(14) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.5348(3) 0.7965(3) 0.4045(4) 0.0284(12) Uani 1 1 d . . . . .
N2 N 0.4310(3) 0.7554(2) 0.3139(4) 0.0251(12) Uani 1 1 d . . . . .
N3 N 0.3383(3) 0.7332(2) 0.2117(4) 0.0269(12) Uani 1 1 d . . . . .
N4 N 0.6342(3) 0.8873(3) 0.2695(4) 0.0382(15) Uani 1 1 d . . . . .
N5 N 0.500000 0.8946(4) 0.250000 0.0347(19) Uani 1 2 d S T P . .
C1 C 0.5318(5) 0.7983(4) 0.6131(5) 0.0454(19) Uani 1 1 d . . . . .
H1A H 0.479690 0.778460 0.619769 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.541534 0.827529 0.665715 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.572000 0.764232 0.611991 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.6264(5) 0.8944(4) 0.5050(7) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.672380 0.865646 0.506579 0.089 Uiso 1 1 calc GR . . . .
H2B H 0.626560 0.922341 0.560163 0.089 Uiso 1 1 calc GR . . . .
H2C H 0.628506 0.921400 0.448851 0.089 Uiso 1 1 calc GR . . . .
C3 C 0.4505(5) 0.9008(4) 0.5000(6) 0.0470(19) Uani 1 1 d . . . . .
H3A H 0.459329 0.934047 0.452395 0.071 Uiso 1 1 calc GR . . . .
H3B H 0.444219 0.921669 0.560857 0.071 Uiso 1 1 calc GR . . . .
H3C H 0.402819 0.876167 0.484992 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.4740(4) 0.7522(3) 0.3937(4) 0.0252(14) Uani 1 1 d . . . . .
C5 C 0.4580(4) 0.7009(4) 0.4543(5) 0.0407(18) Uani 1 1 d . . . . .
H5 H 0.488435 0.695522 0.509197 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3970(4) 0.6573(4) 0.4340(5) 0.0379(17) Uani 1 1 d . . . . .
H6 H 0.385855 0.623155 0.476453 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3529(4) 0.6628(3) 0.3539(5) 0.0314(15) Uani 1 1 d . . . . .
H7 H 0.311746 0.633060 0.340115 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3712(3) 0.7137(3) 0.2942(5) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.1888(4) 0.6586(4) 0.1982(5) 0.0442(19) Uani 1 1 d . . . . .
H9A H 0.201811 0.632664 0.253282 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.157868 0.632157 0.154818 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.158025 0.696672 0.216992 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.3399(5) 0.6130(4) 0.1059(7) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.385606 0.627041 0.069584 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.307338 0.583847 0.068088 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.357663 0.590033 0.161766 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.2580(6) 0.7327(5) 0.0343(6) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.306986 0.748591 0.006509 0.115 Uiso 1 1 calc GR . . . .
H11B H 0.224379 0.769724 0.050490 0.115 Uiso 1 1 calc GR . . . .
H11C H 0.230507 0.704819 -0.010417 0.115 Uiso 1 1 calc GR . . . .
C12 C 0.7950(6) 0.8417(4) 0.2402(11) 0.117(6) Uani 1 1 d . . . . .
H12A H 0.791295 0.817416 0.298678 0.176 Uiso 1 1 calc GR . . . .
H12B H 0.849403 0.856027 0.230728 0.176 Uiso 1 1 calc GR . . . .
H12C H 0.778995 0.813706 0.188416 0.176 Uiso 1 1 calc GR . . . .
C13 C 0.7317(7) 0.9576(5) 0.1306(6) 0.087(4) Uani 1 1 d . . . . .
H13A H 0.714889 0.927933 0.081061 0.131 Uiso 1 1 calc GR . . . .
H13B H 0.785358 0.972573 0.118005 0.131 Uiso 1 1 calc GR . . . .
H13C H 0.696106 0.995021 0.132813 0.131 Uiso 1 1 calc GR . . . .
C14 C 0.7700(4) 0.9685(4) 0.3368(6) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.735367 1.006147 0.344517 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.822505 0.983195 0.318176 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.773614 0.944781 0.395818 0.075 Uiso 1 1 calc GR . . . .
C15 C 0.5682(5) 0.9266(3) 0.2581(5) 0.0360(17) Uani 1 1 d . . . . .
C16 C 0.5711(4) 0.9959(3) 0.2586(5) 0.0362(16) Uani 1 1 d . . . . .
H16 H 0.619283 1.018866 0.264534 0.043 Uiso 1 1 calc R . . . .
C17 C 0.500000 1.0276(5) 0.250000 0.042(3) Uani 1 2 d S T P . .
H17 H 0.500001 1.073812 0.249998 0.051 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.738(5) . ?
Si1 C1 1.845(7) . ?
Si1 C2 1.848(8) . ?
Si1 C3 1.849(8) . ?
Si2 N4 1.741(6) . ?
Si2 C12 1.860(9) . ?
Si2 C13 1.881(10) . ?
Si2 C14 1.862(8) . ?
Si3 N3 1.723(6) . ?
Si3 C9 1.855(7) . ?
Si3 C10 1.868(9) . ?
Si3 C11 1.850(8) . ?
Al1 N1 1.853(6) . ?
Al1 N2 1.939(5) 3_655 ?
Al1 N3 1.915(6) 3_655 ?
Al1 N4 1.849(6) . ?
Al1 C8 2.389(6) 3_655 ?
N1 C4 1.387(8) . ?
N2 C4 1.361(8) . ?
N2 C8 1.361(8) . ?
N3 C8 1.372(8) . ?
N4 C15 1.394(9) . ?
N5 C15 1.338(8) 3_655 ?
N5 C15 1.339(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.395(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.426(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 113.6(3) . . ?
N1 Si1 C2 109.4(3) . . ?
N1 Si1 C3 109.0(3) . . ?
C1 Si1 C2 107.9(4) . . ?
C1 Si1 C3 108.6(4) . . ?
C2 Si1 C3 108.2(4) . . ?
N4 Si2 C12 108.4(3) . . ?
N4 Si2 C13 110.2(4) . . ?
N4 Si2 C14 113.3(3) . . ?
C12 Si2 C13 109.4(6) . . ?
C12 Si2 C14 106.6(5) . . ?
C14 Si2 C13 108.8(4) . . ?
N3 Si3 C9 112.6(3) . . ?
N3 Si3 C10 107.9(3) . . ?
N3 Si3 C11 108.1(4) . . ?
C9 Si3 C10 109.5(4) . . ?
C11 Si3 C9 110.5(4) . . ?
C11 Si3 C10 108.2(5) . . ?
N1 Al1 N2 121.2(2) . 3_655 ?
N1 Al1 N3 106.7(2) . 3_655 ?
N1 Al1 C8 120.4(2) . 3_655 ?
N2 Al1 C8 34.7(2) 3_655 3_655 ?
N3 Al1 N2 69.7(2) 3_655 3_655 ?
N3 Al1 C8 35.0(2) 3_655 3_655 ?
N4 Al1 N1 118.4(3) . . ?
N4 Al1 N2 113.4(3) . 3_655 ?
N4 Al1 N3 117.4(2) . 3_655 ?
N4 Al1 C8 120.5(2) . 3_655 ?
Si1 N1 Al1 128.4(3) . . ?
C4 N1 Si1 118.4(4) . . ?
C4 N1 Al1 111.8(4) . . ?
C4 N2 Al1 145.4(4) . 3_655 ?
C8 N2 Al1 91.1(4) . 3_655 ?
C8 N2 C4 123.1(5) . . ?
Si3 N3 Al1 139.7(3) . 3_655 ?
C8 N3 Si3 125.3(4) . . ?
C8 N3 Al1 91.7(4) . 3_655 ?
Si2 N4 Al1 132.9(3) . . ?
C15 N4 Si2 122.7(4) . . ?
C15 N4 Al1 103.8(4) . . ?
C15 N5 C15 121.0(8) 3_655 . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 124.9(6) . . ?
N2 C4 N1 117.5(5) . . ?
N2 C4 C5 117.3(6) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 117.1(6) . . ?
C8 C7 H7 121.5 . . ?
N2 C8 Al1 54.2(3) . 3_655 ?
N2 C8 N3 107.4(5) . . ?
N2 C8 C7 121.0(6) . . ?
N3 C8 Al1 53.2(3) . 3_655 ?
N3 C8 C7 131.6(6) . . ?
C7 C8 Al1 174.6(5) . 3_655 ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 123.5(7) . . ?
N5 C15 N4 114.9(5) . . ?
N5 C15 C16 121.5(7) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 C15 116.3(7) . . ?
C17 C16 H16 121.9 . . ?
C16 C17 C16 123.4(9) . 3_655 ?
C16 C17 H17 118.3 3_655 . ?
C16 C17 H17 118.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.275 411.1 85.2 ?
2 0.500 0.500 -0.172 411.1 85.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1829450'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2018-03-13 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_date             2016-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H57 Al3 N6 Si4'
_chemical_formula_sum            'C27 H57 Al3 N6 Si4'
_chemical_formula_weight         659.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.013(7)
_cell_length_b                   14.239(6)
_cell_length_c                   15.420(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3955(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8042
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11008
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_temperature      298
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
scan:
	Number of images: 380
	           Slice: -70.0000 - 120.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 380
	           Slice: -70.0000 - 120.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 380
	           Slice: -70.0000 - 120.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.011955
_diffrn_orient_matrix_UB_12      -0.031540
_diffrn_orient_matrix_UB_13      0.061600
_diffrn_orient_matrix_UB_21      0.038869
_diffrn_orient_matrix_UB_22      0.048880
_diffrn_orient_matrix_UB_23      0.017484
_diffrn_orient_matrix_UB_31      -0.043422
_diffrn_orient_matrix_UB_32      0.026636
_diffrn_orient_matrix_UB_33      0.022065
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2471
_reflns_number_total             3455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+2.1880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.46116(7) 0.74873(9) 0.56888(8) 0.0729(4) Uani 1 1 d . . . . .
Si2 Si 0.68482(6) 0.64014(8) 0.21977(9) 0.0679(4) Uani 1 1 d . . . . .
Al1 Al 0.38621(6) 0.81400(8) 0.38551(8) 0.0550(4) Uani 1 1 d . . . . .
Al2 Al 0.5000 0.68836(9) 0.2500 0.0496(4) Uani 1 2 d S T P . .
N1 N 0.46593(16) 0.7708(2) 0.4563(2) 0.0564(8) Uani 1 1 d . . . . .
N2 N 0.54751(15) 0.76134(19) 0.3389(2) 0.0492(7) Uani 1 1 d . . . . .
N3 N 0.61430(15) 0.7301(2) 0.21758(19) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.2929(2) 0.8183(4) 0.4518(4) 0.0874(15) Uani 1 1 d . . . . .
H1A H 0.2558 0.8507 0.4187 0.131 Uiso 1 1 calc GR . . . .
H1B H 0.3010 0.8507 0.5055 0.131 Uiso 1 1 calc GR . . . .
H1C H 0.2763 0.7554 0.4635 0.131 Uiso 1 1 calc GR . . . .
C2 C 0.4118(3) 0.9406(3) 0.3437(3) 0.0803(13) Uani 1 1 d . . . . .
H2A H 0.4484 0.9359 0.2986 0.120 Uiso 1 1 calc GR . . . .
H2B H 0.4313 0.9771 0.3908 0.120 Uiso 1 1 calc GR . . . .
H2C H 0.3681 0.9706 0.3211 0.120 Uiso 1 1 calc GR . . . .
C3 C 0.5000 0.5513(4) 0.2500 0.0793(19) Uani 1 2 d S T P . .
H3A H 0.5423 0.5288 0.2183 0.119 Uiso 0.5 1 calc GR . . A -1
H3B H 0.4553 0.5288 0.2231 0.119 Uiso 0.5 1 calc GR . . A -1
H3C H 0.5024 0.5288 0.3086 0.119 Uiso 0.5 1 calc GR . . A -1
C4 C 0.3850(3) 0.6651(4) 0.5924(3) 0.0903(15) Uani 1 1 d . . . . .
H4A H 0.3385 0.6926 0.5759 0.136 Uiso 1 1 calc GR . . . .
H4B H 0.3844 0.6512 0.6533 0.136 Uiso 1 1 calc GR . . . .
H4C H 0.3928 0.6082 0.5602 0.136 Uiso 1 1 calc GR . . . .
C5 C 0.4451(4) 0.8574(4) 0.6326(4) 0.115(2) Uani 1 1 d . . . . .
H5A H 0.4813 0.9038 0.6167 0.172 Uiso 1 1 calc GR . . . .
H5B H 0.4495 0.8437 0.6933 0.172 Uiso 1 1 calc GR . . . .
H5C H 0.3963 0.8810 0.6207 0.172 Uiso 1 1 calc GR . . . .
C6 C 0.5474(3) 0.6895(5) 0.6057(4) 0.127(3) Uani 1 1 d . . . . .
H6A H 0.5589 0.6387 0.5671 0.190 Uiso 1 1 calc GR . . . .
H6B H 0.5403 0.6655 0.6633 0.190 Uiso 1 1 calc GR . . . .
H6C H 0.5876 0.7338 0.6058 0.190 Uiso 1 1 calc GR . . . .
C7 C 0.53359(19) 0.7931(3) 0.4209(2) 0.0531(9) Uani 1 1 d . . . . .
C8 C 0.5878(2) 0.8482(3) 0.4609(3) 0.0680(11) Uani 1 1 d . . . . .
H8 H 0.5798 0.8714 0.5165 0.082 Uiso 1 1 calc R . . . .
C9 C 0.6523(2) 0.8681(3) 0.4190(3) 0.0698(11) Uani 1 1 d . . . . .
H9 H 0.6875 0.9058 0.4459 0.084 Uiso 1 1 calc R . . . .
C10 C 0.6664(2) 0.8328(3) 0.3362(3) 0.0636(10) Uani 1 1 d . . . . .
H10 H 0.7108 0.8457 0.3078 0.076 Uiso 1 1 calc R . . . .
C11 C 0.61265(19) 0.7785(3) 0.2980(2) 0.0512(9) Uani 1 1 d . . . . .
C12 C 0.6819(3) 0.5781(4) 0.3270(4) 0.0949(16) Uani 1 1 d . . . . .
H12A H 0.7008 0.6189 0.3714 0.142 Uiso 1 1 calc GR . . . .
H12B H 0.7118 0.5224 0.3242 0.142 Uiso 1 1 calc GR . . . .
H12C H 0.6315 0.5613 0.3404 0.142 Uiso 1 1 calc GR . . . .
C13 C 0.7811(2) 0.6883(4) 0.2107(4) 0.0983(18) Uani 1 1 d . . . . .
H13A H 0.7845 0.7274 0.1602 0.147 Uiso 1 1 calc GR . . . .
H13B H 0.8158 0.6375 0.2060 0.147 Uiso 1 1 calc GR . . . .
H13C H 0.7923 0.7249 0.2614 0.147 Uiso 1 1 calc GR . . . .
C14 C 0.6686(3) 0.5605(4) 0.1265(4) 0.0961(16) Uani 1 1 d . . . . .
H14A H 0.6162 0.5551 0.1160 0.144 Uiso 1 1 calc GR . . . .
H14B H 0.6888 0.4996 0.1392 0.144 Uiso 1 1 calc GR . . . .
H14C H 0.6925 0.5856 0.0758 0.144 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.766(3) . ?
Si1 C4 1.852(5) . ?
Si1 C5 1.856(6) . ?
Si1 C6 1.857(6) . ?
Si2 N3 1.804(3) . ?
Si2 C12 1.875(5) . ?
Si2 C13 1.870(5) . ?
Si2 C14 1.855(5) . ?
Al1 N1 1.906(3) . ?
Al1 N3 1.989(3) 3_655 ?
Al1 C1 1.969(5) . ?
Al1 C2 1.970(4) . ?
Al2 N2 1.921(3) 3_655 ?
Al2 N2 1.921(3) . ?
Al2 N3 2.200(3) 3_655 ?
Al2 N3 2.200(3) . ?
Al2 C3 1.952(6) . ?
Al2 C11 2.513(4) . ?
Al2 C11 2.513(4) 3_655 ?
N1 C7 1.373(5) . ?
N2 C7 1.366(5) . ?
N2 C11 1.355(4) . ?
N3 Al1 1.989(3) 3_655 ?
N3 C11 1.419(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.398(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C4 110.1(2) . . ?
N1 Si1 C5 112.3(2) . . ?
N1 Si1 C6 109.9(2) . . ?
C4 Si1 C5 108.5(3) . . ?
C4 Si1 C6 105.5(3) . . ?
C5 Si1 C6 110.3(3) . . ?
N3 Si2 C12 109.3(2) . . ?
N3 Si2 C13 113.0(2) . . ?
N3 Si2 C14 108.0(2) . . ?
C13 Si2 C12 105.3(3) . . ?
C14 Si2 C12 113.1(3) . . ?
C14 Si2 C13 108.2(3) . . ?
N1 Al1 N3 105.52(14) . 3_655 ?
N1 Al1 C1 110.9(2) . . ?
N1 Al1 C2 107.85(19) . . ?
C1 Al1 N3 115.43(19) . 3_655 ?
C1 Al1 C2 110.0(2) . . ?
C2 Al1 N3 106.81(18) . 3_655 ?
N2 Al2 N2 114.51(18) 3_655 . ?
N2 Al2 N3 66.38(12) . . ?
N2 Al2 N3 66.38(12) 3_655 3_655 ?
N2 Al2 N3 96.25(12) . 3_655 ?
N2 Al2 N3 96.24(12) 3_655 . ?
N2 Al2 C3 122.74(9) 3_655 . ?
N2 Al2 C3 122.74(9) . . ?
N2 Al2 C11 107.07(13) 3_655 . ?
N2 Al2 C11 107.07(13) . 3_655 ?
N2 Al2 C11 32.20(12) . . ?
N2 Al2 C11 32.20(12) 3_655 3_655 ?
N3 Al2 N3 148.69(16) . 3_655 ?
N3 Al2 C11 123.44(12) 3_655 . ?
N3 Al2 C11 34.24(11) 3_655 3_655 ?
N3 Al2 C11 123.43(12) . 3_655 ?
N3 Al2 C11 34.24(11) . . ?
C3 Al2 N3 105.65(8) . 3_655 ?
C3 Al2 N3 105.65(8) . . ?
C3 Al2 C11 120.73(9) . 3_655 ?
C3 Al2 C11 120.72(9) . . ?
C11 Al2 C11 118.55(17) 3_655 . ?
Si1 N1 Al1 125.72(18) . . ?
C7 N1 Si1 118.4(2) . . ?
C7 N1 Al1 111.5(2) . . ?
C7 N2 Al2 139.2(2) . . ?
C11 N2 Al2 98.7(2) . . ?
C11 N2 C7 122.0(3) . . ?
Si2 N3 Al1 116.41(16) . 3_655 ?
Si2 N3 Al2 117.59(15) . . ?
Al1 N3 Al2 109.84(13) 3_655 . ?
C11 N3 Si2 110.1(2) . . ?
C11 N3 Al1 113.9(2) . 3_655 ?
C11 N3 Al2 85.02(19) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 125.1(4) . . ?
N2 C7 N1 117.1(3) . . ?
N2 C7 C8 117.8(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 H10 121.1 . . ?
N2 C11 Al2 49.10(17) . . ?
N2 C11 N3 109.7(3) . . ?
N2 C11 C10 120.9(3) . . ?
N3 C11 Al2 60.74(16) . . ?
C10 C11 Al2 169.8(3) . . ?
C10 C11 N3 129.4(3) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1829448'
loop_
_audit_author_name
_audit_author_address
'Sanjay Singh'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2018-03-13 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H47 Al N6 Si4, C3 H7'
_chemical_formula_sum            'C26 H54 Al N6 Si4'
_chemical_formula_weight         590.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1076(8)
_cell_length_b                   11.8845(8)
_cell_length_c                   24.8155(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.202(4)
_cell_angle_gamma                90
_cell_volume                     3561.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37445
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6651
_reflns_number_total             8103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0753P)²+1.5406P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1491
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6A), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.86522(5) 0.31601(5) 0.60139(2) 0.02103(14) Uani 1 1 d . . . . .
Si2 Si 0.54604(5) 0.89018(5) 0.61183(2) 0.02143(14) Uani 1 1 d . . . . .
Si3 Si 0.44156(5) 0.39144(5) 0.62661(2) 0.02191(14) Uani 1 1 d . . . . .
Si4 Si 0.94280(5) 0.21664(5) 0.82787(2) 0.02609(15) Uani 1 1 d . . . . .
Al1 Al 0.70049(5) 0.47551(5) 0.68033(2) 0.01733(14) Uani 1 1 d . . . . .
N1 N 0.79637(13) 0.43155(14) 0.62553(7) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.69708(14) 0.58973(14) 0.61805(7) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.59675(15) 0.75443(15) 0.62620(8) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.584(2) 0.726(2) 0.6534(11) 0.025(7) Uiso 1 1 d . . . . .
N4 N 0.55919(13) 0.40145(14) 0.67096(7) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.69617(13) 0.33322(14) 0.72678(7) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.84774(14) 0.29539(16) 0.78666(7) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.872(2) 0.348(2) 0.7741(10) 0.024(7) Uiso 1 1 d . . . . .
C1 C 0.73841(17) 0.58114(18) 0.74028(9) 0.0233(4) Uani 1 1 d . . . . .
H1A H 0.8149 0.5679 0.7547 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.6881 0.5693 0.7690 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.7311 0.6586 0.7270 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.7857(2) 0.2590(2) 0.53993(9) 0.0321(5) Uani 1 1 d . . . . .
H2A H 0.7138 0.2310 0.5498 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.8274 0.1972 0.5249 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.7743 0.3188 0.5129 0.048 Uiso 1 1 calc GR . . . .
C3 C 1.00804(19) 0.3525(2) 0.58332(11) 0.0369(6) Uani 1 1 d . . . . .
H3A H 1.0036 0.3977 0.5502 0.055 Uiso 1 1 calc GR . . . .
H3B H 1.0495 0.2833 0.5775 0.055 Uiso 1 1 calc GR . . . .
H3C H 1.0459 0.3957 0.6128 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.8790(2) 0.2060(2) 0.65428(10) 0.0348(5) Uani 1 1 d . . . . .
H4A H 0.9246 0.2345 0.6856 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.9142 0.1392 0.6399 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.8054 0.1859 0.6653 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.77195(16) 0.52373(16) 0.59386(8) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.81191(18) 0.55600(19) 0.54459(9) 0.0249(4) Uani 1 1 d . . . . .
H6A H 0.8620 0.5098 0.5269 0.030 Uiso 1 1 calc R . . . .
C7 C 0.77571(19) 0.6574(2) 0.52281(9) 0.0283(5) Uani 1 1 d . . . . .
H7 H 0.8005 0.6804 0.4891 0.034 Uiso 1 1 calc R . . . .
C8 C 0.70431(18) 0.72672(19) 0.54869(9) 0.0252(4) Uani 1 1 d . . . . .
H8 H 0.6818 0.7972 0.5335 0.030 Uiso 1 1 calc R . . . .
C9 C 0.66614(16) 0.69075(17) 0.59763(8) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.6630(2) 0.9892(2) 0.60598(13) 0.0413(6) Uani 1 1 d . . . . .
H10A H 0.7176 0.9787 0.6367 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.6353 1.0667 0.6059 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.6978 0.9747 0.5722 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.4518(2) 0.8891(2) 0.54944(10) 0.0394(6) Uani 1 1 d . . . . .
H11A H 0.4936 0.8690 0.5185 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.4191 0.9640 0.5437 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.3928 0.8338 0.5532 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.4670(2) 0.9282(2) 0.67013(10) 0.0361(6) Uani 1 1 d . . . . .
H12A H 0.4039 0.8771 0.6719 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.4400 1.0057 0.6659 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.5152 0.9221 0.7035 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.4321(2) 0.5175(2) 0.58237(10) 0.0324(5) Uani 1 1 d . . . . .
H13A H 0.4272 0.5852 0.6046 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.3659 0.5119 0.5573 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.4981 0.5219 0.5618 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.31199(18) 0.3816(2) 0.66340(11) 0.0327(5) Uani 1 1 d . . . . .
H14A H 0.2976 0.3027 0.6719 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.2495 0.4118 0.6405 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.3212 0.4251 0.6970 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.4510(2) 0.2624(2) 0.58437(10) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.5089 0.2726 0.5592 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.3798 0.2492 0.5640 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.4694 0.1976 0.6078 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.58925(16) 0.31680(17) 0.70653(8) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.52904(17) 0.22461(18) 0.72323(9) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.4558 0.2105 0.7084 0.028 Uiso 1 1 calc R . . . .
C18 C 0.57939(18) 0.15451(18) 0.76212(9) 0.0244(4) Uani 1 1 d . . . . .
H18 H 0.5402 0.0907 0.7737 0.029 Uiso 1 1 calc R . . . .
C19 C 0.68538(17) 0.17495(18) 0.78469(9) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.7183 0.1273 0.8121 0.028 Uiso 1 1 calc R . . . .
C20 C 0.74289(16) 0.26761(17) 0.76606(8) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.8925(2) 0.1949(2) 0.89634(10) 0.0387(6) Uani 1 1 d . . . . .
H21A H 0.8691 0.2672 0.9107 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.9523 0.1634 0.9205 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.8296 0.1428 0.8938 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.9655(2) 0.0779(2) 0.79591(10) 0.0333(5) Uani 1 1 d . . . . .
H22A H 0.9866 0.0894 0.7589 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.8971 0.0337 0.7951 0.050 Uiso 1 1 calc GR . . . .
H22C H 1.0248 0.0376 0.8169 0.050 Uiso 1 1 calc GR . . . .
C23 C 1.0692(2) 0.3054(2) 0.83209(11) 0.0387(6) Uani 1 1 d . . . . .
H23A H 1.0969 0.3124 0.7961 0.058 Uiso 1 1 calc GR . . . .
H23B H 1.1261 0.2704 0.8568 0.058 Uiso 1 1 calc GR . . . .
H23C H 1.0513 0.3802 0.8456 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.9817(3) 1.0031(3) 0.47044(12) 0.0518(8) Uani 1 1 d . . . . .
H24A H 1.0331 0.9576 0.4502 0.062 Uiso 1 1 calc R . . . .
H24B H 0.9877 1.0821 0.4584 0.062 Uiso 1 1 calc R . . . .
C25 C 0.8637(3) 0.9623(3) 0.45573(14) 0.0568(8) Uani 1 1 d . . . . .
H25A H 0.8566 0.8856 0.4706 0.068 Uiso 1 1 calc R . . . .
H25B H 0.8125 1.0116 0.4742 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8260(6) 0.9589(6) 0.3976(3) 0.124(2) Uani 1 1 d . . . . .
H26A H 0.8678 0.9013 0.3794 0.186 Uiso 1 1 calc GR . . . .
H26B H 0.8383 1.0325 0.3812 0.186 Uiso 1 1 calc GR . . . .
H26C H 0.7469 0.9407 0.3936 0.186 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7357(18) . ?
Si1 C2 1.870(2) . ?
Si1 C3 1.869(2) . ?
Si1 C4 1.852(2) . ?
Si2 N3 1.7534(19) . ?
Si2 C10 1.855(3) . ?
Si2 C11 1.855(3) . ?
Si2 C12 1.848(2) . ?
Si3 N4 1.7389(17) . ?
Si3 C13 1.856(2) . ?
Si3 C14 1.876(2) . ?
Si3 C15 1.866(2) . ?
Si4 N6 1.7533(19) . ?
Si4 C21 1.865(3) . ?
Si4 C22 1.858(3) . ?
Si4 C23 1.855(3) . ?
Al1 N1 1.9238(17) . ?
Al1 N2 2.0551(18) . ?
Al1 N4 1.9228(18) . ?
Al1 N5 2.0494(18) . ?
Al1 C1 1.975(2) . ?
Al1 C5 2.440(2) . ?
Al1 C16 2.434(2) . ?
N1 C5 1.368(3) . ?
N2 C5 1.370(3) . ?
N2 C9 1.346(3) . ?
N3 C9 1.367(3) . ?
N4 C16 1.370(3) . ?
N5 C16 1.368(2) . ?
N5 C20 1.341(3) . ?
N6 C20 1.373(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.386(3) . ?
C8 C9 1.398(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.400(3) . ?
C24 C24 1.503(6) 3_776 ?
C24 C25 1.527(5) . ?
C25 C26 1.483(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C2 109.68(10) . . ?
N1 Si1 C3 112.04(10) . . ?
N1 Si1 C4 109.55(10) . . ?
C3 Si1 C2 108.58(12) . . ?
C4 Si1 C2 109.65(12) . . ?
C4 Si1 C3 107.29(13) . . ?
N3 Si2 C10 109.99(11) . . ?
N3 Si2 C11 110.39(11) . . ?
N3 Si2 C12 105.05(10) . . ?
C11 Si2 C10 111.43(14) . . ?
C12 Si2 C10 110.36(13) . . ?
C12 Si2 C11 109.44(13) . . ?
N4 Si3 C13 109.36(10) . . ?
N4 Si3 C14 111.82(10) . . ?
N4 Si3 C15 109.30(10) . . ?
C13 Si3 C14 108.71(11) . . ?
C13 Si3 C15 109.55(12) . . ?
C15 Si3 C14 108.07(12) . . ?
N6 Si4 C21 111.16(11) . . ?
N6 Si4 C22 109.63(10) . . ?
N6 Si4 C23 103.46(11) . . ?
C22 Si4 C21 109.54(12) . . ?
C23 Si4 C21 110.52(13) . . ?
C23 Si4 C22 112.42(12) . . ?
N1 Al1 N2 68.15(7) . . ?
N1 Al1 N5 102.42(7) . . ?
N1 Al1 C1 125.88(8) . . ?
N1 Al1 C5 34.00(7) . . ?
N1 Al1 C16 110.66(7) . . ?
N2 Al1 C5 34.15(6) . . ?
N2 Al1 C16 137.04(7) . . ?
N4 Al1 N1 111.58(8) . . ?
N4 Al1 N2 104.05(7) . . ?
N4 Al1 N5 68.35(7) . . ?
N4 Al1 C1 122.53(8) . . ?
N4 Al1 C5 111.77(7) . . ?
N4 Al1 C16 34.17(7) . . ?
N5 Al1 N2 165.48(7) . . ?
N5 Al1 C5 135.54(7) . . ?
N5 Al1 C16 34.18(6) . . ?
C1 Al1 N2 97.90(8) . . ?
C1 Al1 N5 96.59(8) . . ?
C1 Al1 C5 115.81(8) . . ?
C1 Al1 C16 113.21(8) . . ?
C16 Al1 C5 130.98(7) . . ?
Si1 N1 Al1 142.07(10) . . ?
C5 N1 Si1 121.62(14) . . ?
C5 N1 Al1 94.15(12) . . ?
C5 N2 Al1 88.50(12) . . ?
C9 N2 Al1 149.56(14) . . ?
C9 N2 C5 121.39(17) . . ?
C9 N3 Si2 128.56(15) . . ?
Si3 N4 Al1 142.00(10) . . ?
C16 N4 Si3 121.61(14) . . ?
C16 N4 Al1 93.80(12) . . ?
C16 N5 Al1 88.49(12) . . ?
C20 N5 Al1 149.55(14) . . ?
C20 N5 C16 121.45(17) . . ?
C20 N6 Si4 129.65(16) . . ?
N1 C5 Al1 51.85(10) . . ?
N1 C5 N2 109.21(17) . . ?
N1 C5 C6 130.30(19) . . ?
N2 C5 Al1 57.36(10) . . ?
N2 C5 C6 120.49(18) . . ?
C6 C5 Al1 177.67(16) . . ?
C7 C6 C5 117.46(19) . . ?
C6 C7 C8 121.9(2) . . ?
C7 C8 C9 118.6(2) . . ?
N2 C9 N3 117.61(18) . . ?
N2 C9 C8 119.96(19) . . ?
N3 C9 C8 122.42(19) . . ?
N4 C16 Al1 52.03(10) . . ?
N4 C16 C17 130.39(19) . . ?
N5 C16 Al1 57.33(10) . . ?
N5 C16 N4 109.36(17) . . ?
N5 C16 C17 120.25(18) . . ?
C17 C16 Al1 177.55(16) . . ?
C18 C17 C16 117.85(19) . . ?
C17 C18 C19 121.7(2) . . ?
C18 C19 C20 118.27(19) . . ?
N5 C20 N6 117.39(18) . . ?
N5 C20 C19 120.27(19) . . ?
N6 C20 C19 122.34(19) . . ?
C24 C24 C25 115.0(4) 3_776 . ?
C26 C25 C24 117.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
