# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_AlHo148_a
_database_code_depnum_ccdc_archive 'CCDC 1987117'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;


_vrf_PLAT410_AlHo148_a           
;
PROBLEM: Short Intra H...H Contact  H5AB     ..H7AB     .       1.86 Ang.  
RESPONSE: Short inramolecular interaction between two ethyl-groups protons,
due to rotation around the CH2-bridge
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        MesN3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 Al N3'
_chemical_formula_sum            'C38 H60 Al N3'
_chemical_formula_weight         585.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2360(15)
_cell_length_b                   32.920(5)
_cell_length_c                   10.7797(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.178(5)
_cell_angle_gamma                90
_cell_volume                     3505.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.37


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.292
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.2040
-1.00 1.00 -1.00 0.2150
1.00 0.00 1.00 0.2150
-1.00 0.00 -1.00 0.2290
1.00 0.00 0.00 0.2140
-1.00 0.00 0.00 0.1460
1.00 -1.00 -1.00 0.1590
-1.00 1.00 1.00 0.1810
0.00 1.00 1.00 0.2330
0.00 1.00 -1.00 0.2660
-1.00 -1.00 0.00 0.1340
1.00 1.00 0.00 0.1990
-1.00 0.00 1.00 0.1570
0.00 -1.00 0.00 0.1000
0.00 1.00 0.00 0.1460
1.00 0.00 -1.00 0.1800
0.00 -1.00 -1.00 0.2690

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40576
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6894
_reflns_number_gt                6080
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refinement of F² against ALL 
reflections. The weighted R-factor wR and goodness of fit S are based on F², 
conventional R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2sigma(F²) is used only for calculating 
R-factors(gt) etc. and is not relevant to the choice of reflections for 
refinement. R-factors based on F² are statistically about twice as large as 
those based on F, and R-factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6894
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Al1 Al 0.79839(4) 0.37329(2) 0.72491(4) 0.02074(11) Uani 1 1 d . . . . .
N1 N 0.90851(11) 0.40555(3) 0.86121(11) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.79114(13) 0.32830(4) 0.84688(12) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.80894(11) 0.42681(3) 0.88595(11) 0.0229(2) Uani 1 1 d . . . . .
C2 C 0.87416(14) 0.32813(4) 0.96904(13) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.99267(13) 0.35618(4) 1.02189(12) 0.0226(3) Uani 1 1 d . . . . .
N3 N 0.70411(11) 0.42234(3) 0.78706(10) 0.0220(2) Uani 1 1 d . . . . .
C4 C 1.00987(13) 0.39246(4) 0.97180(13) 0.0233(3) Uani 1 1 d . . . . .
C5 C 0.68877(15) 0.29397(4) 0.80288(14) 0.0287(3) Uani 1 1 d . . . . .
H5A H 0.6777 0.2892 0.7100 0.034 Uiso 1 1 calc R U . . .
H5AB H 0.7263 0.2688 0.8489 0.034 Uiso 1 1 calc R U . . .
C6 C 0.54957(16) 0.30176(5) 0.82480(16) 0.0358(4) Uani 1 1 d . . . . .
H6A H 0.5118 0.3268 0.7808 0.054 Uiso 1 1 calc R U . . .
H6B H 0.5582 0.3045 0.9171 0.054 Uiso 1 1 calc R U . . .
H6C H 0.4894 0.2790 0.7905 0.054 Uiso 1 1 calc R U . . .
C8 C 0.79668(18) 0.31912(6) 1.17188(15) 0.0389(4) Uani 1 1 d . . . . .
H8A H 0.8579 0.3412 1.2108 0.058 Uiso 1 1 calc R U . . .
H8B H 0.7906 0.2994 1.2384 0.058 Uiso 1 1 calc R U . . .
H8C H 0.7066 0.3302 1.1322 0.058 Uiso 1 1 calc R U . . .
C7 C 0.85131(16) 0.29799(5) 1.06914(14) 0.0310(3) Uani 1 1 d . . . . .
H7A H 0.9379 0.2843 1.1108 0.037 Uiso 1 1 calc R U . . .
H7AB H 0.7862 0.2769 1.0259 0.037 Uiso 1 1 calc R U . . .
C9 C 1.10495(15) 0.34075(5) 1.13466(14) 0.0298(3) Uani 1 1 d . . . . .
H9A H 1.1610 0.3640 1.1757 0.036 Uiso 1 1 calc R U . . .
H9AB H 1.0638 0.3285 1.1993 0.036 Uiso 1 1 calc R U . . .
C10 C 1.19566(17) 0.30940(5) 1.09459(16) 0.0408(4) Uani 1 1 d . . . . .
H10A H 1.1402 0.2868 1.0504 0.061 Uiso 1 1 calc R U . . .
H10B H 1.2619 0.2992 1.1711 0.061 Uiso 1 1 calc R U . . .
H10C H 1.2431 0.3221 1.0366 0.061 Uiso 1 1 calc R U . . .
C13 C 0.91164(13) 0.37747(4) 0.56788(12) 0.0192(3) Uani 1 1 d . . . . .
C12 C 1.1030(2) 0.45432(6) 1.10345(19) 0.0527(5) Uani 1 1 d . . . . .
H12A H 1.1752 0.4746 1.1162 0.079 Uiso 1 1 calc R U . . .
H12B H 1.1024 0.4423 1.1864 0.079 Uiso 1 1 calc R U . . .
H12C H 1.0155 0.4673 1.0657 0.079 Uiso 1 1 calc R U . . .
C11 C 1.12732(15) 0.42141(5) 1.01394(15) 0.0328(3) Uani 1 1 d . . . . .
H11A H 1.1451 0.4343 0.9370 0.039 Uiso 1 1 calc R U . . .
H11B H 1.2091 0.4058 1.0579 0.039 Uiso 1 1 calc R U . . .
C15 C 0.77470(13) 0.32114(4) 0.53369(12) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.7461 0.2936 0.5263 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68687(13) 0.35444(4) 0.50744(12) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.77120(13) 0.38947(4) 0.52907(12) 0.0200(3) Uani 1 1 d . . . . .
H17 H 0.7401 0.4169 0.4937 0.024 Uiso 1 1 calc R U . . .
C18 C 1.02151(13) 0.40940(4) 0.56641(13) 0.0226(3) Uani 1 1 d . . . . .
C19 C 0.97385(15) 0.45209(4) 0.59347(15) 0.0284(3) Uani 1 1 d . . . . .
H19A H 1.0455 0.4719 0.5937 0.043 Uiso 1 1 calc R U . . .
H19B H 0.9535 0.4522 0.6774 0.043 Uiso 1 1 calc R U . . .
H19C H 0.8922 0.4593 0.5265 0.043 Uiso 1 1 calc R U . . .
C20 C 1.15873(14) 0.40294(5) 0.66336(14) 0.0286(3) Uani 1 1 d . . . . .
H20A H 1.1989 0.3775 0.6438 0.043 Uiso 1 1 calc R U . . .
H20B H 1.1462 0.4015 0.7503 0.043 Uiso 1 1 calc R U . . .
H20C H 1.2190 0.4256 0.6581 0.043 Uiso 1 1 calc R U . . .
C21 C 1.04163(15) 0.41029(5) 0.42962(14) 0.0293(3) Uani 1 1 d . . . . .
H21A H 0.9550 0.4162 0.3676 0.044 Uiso 1 1 calc R U . . .
H21B H 1.0752 0.3838 0.4098 0.044 Uiso 1 1 calc R U . . .
H21C H 1.1074 0.4314 0.4245 0.044 Uiso 1 1 calc R U . . .
C22 C 1.02711(14) 0.30251(4) 0.60964(13) 0.0238(3) Uani 1 1 d . . . . .
C23 C 0.96859(16) 0.25923(4) 0.59858(17) 0.0349(4) Uani 1 1 d . . . . .
H23A H 0.9167 0.2542 0.5098 0.052 Uiso 1 1 calc R U . . .
H23B H 0.9091 0.2564 0.6560 0.052 Uiso 1 1 calc R U . . .
H23C H 1.0427 0.2395 0.6229 0.052 Uiso 1 1 calc R U . . .
C24 C 1.11904(15) 0.30465(5) 0.51728(15) 0.0303(3) Uani 1 1 d . . . . .
H24A H 1.0648 0.2999 0.4291 0.045 Uiso 1 1 calc R U . . .
H24B H 1.1896 0.2838 0.5409 0.045 Uiso 1 1 calc R U . . .
H24C H 1.1612 0.3316 0.5231 0.045 Uiso 1 1 calc R U . . .
C25 C 1.11054(15) 0.30685(5) 0.74980(14) 0.0311(3) Uani 1 1 d . . . . .
H25A H 1.1834 0.2866 0.7681 0.047 Uiso 1 1 calc R U . . .
H25B H 1.0518 0.3025 0.8073 0.047 Uiso 1 1 calc R U . . .
H25C H 1.1496 0.3342 0.7635 0.047 Uiso 1 1 calc R U . . .
C26 C 0.53457(13) 0.35440(4) 0.44713(13) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.51017(15) 0.36737(5) 0.30593(14) 0.0315(3) Uani 1 1 d . . . . .
H27A H 0.5515 0.3475 0.2602 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5508 0.3941 0.3018 0.047 Uiso 1 1 calc R U . . .
H27C H 0.4126 0.3688 0.2657 0.047 Uiso 1 1 calc R U . . .
C28 C 0.47379(15) 0.31205(5) 0.45062(14) 0.0302(3) Uani 1 1 d . . . . .
H28A H 0.3764 0.3129 0.4094 0.045 Uiso 1 1 calc R U . . .
H28B H 0.4888 0.3033 0.5401 0.045 Uiso 1 1 calc R U . . .
H28C H 0.5173 0.2929 0.4046 0.045 Uiso 1 1 calc R U . . .
C29 C 0.46247(14) 0.38459(5) 0.51521(15) 0.0312(3) Uani 1 1 d . . . . .
H29A H 0.5015 0.4117 0.5138 0.047 Uiso 1 1 calc R U . . .
H29B H 0.4740 0.3760 0.6045 0.047 Uiso 1 1 calc R U . . .
H29C H 0.3658 0.3853 0.4708 0.047 Uiso 1 1 calc R U . . .
C30 C 0.59121(13) 0.44733(4) 0.79545(13) 0.0225(3) Uani 1 1 d . . . . .
C31 C 0.56241(14) 0.48223(4) 0.71936(13) 0.0253(3) Uani 1 1 d . . . . .
C32 C 0.45401(15) 0.50656(5) 0.72888(14) 0.0308(3) Uani 1 1 d . . . . .
H32 H 0.4329 0.5300 0.6760 0.037 Uiso 1 1 calc R U . . .
C33 C 0.37600(14) 0.49773(5) 0.81279(14) 0.0309(3) Uani 1 1 d . . . . .
C34 C 0.40995(14) 0.46359(5) 0.88952(14) 0.0297(3) Uani 1 1 d . . . . .
H34 H 0.3595 0.4576 0.9497 0.036 Uiso 1 1 calc R U . . .
C35 C 0.51488(14) 0.43771(4) 0.88208(13) 0.0263(3) Uani 1 1 d . . . . .
C36 C 0.54357(18) 0.40083(5) 0.96757(16) 0.0382(4) Uani 1 1 d . . . . .
H36A H 0.4674 0.3819 0.9428 0.057 Uiso 1 1 calc R U . . .
H36B H 0.5559 0.4091 1.0572 0.057 Uiso 1 1 calc R U . . .
H36C H 0.6261 0.3875 0.9583 0.057 Uiso 1 1 calc R U . . .
C37 C 0.64807(16) 0.49416(4) 0.63094(14) 0.0307(3) Uani 1 1 d . . . . .
H37A H 0.6312 0.4753 0.5580 0.046 Uiso 1 1 calc R U . . .
H37B H 0.7439 0.4931 0.6779 0.046 Uiso 1 1 calc R U . . .
H37C H 0.6248 0.5218 0.5993 0.046 Uiso 1 1 calc R U . . .
C38 C 0.25803(17) 0.52418(6) 0.82050(17) 0.0438(4) Uani 1 1 d . . . . .
H38A H 0.2614 0.5497 0.7748 0.066 Uiso 1 1 calc R U . . .
H38B H 0.2629 0.5300 0.9108 0.066 Uiso 1 1 calc R U . . .
H38C H 0.1731 0.5100 0.7809 0.066 Uiso 1 1 calc R U . . .
C14 C 0.91145(13) 0.33366(4) 0.57261(12) 0.0198(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
Al1 N1 1.9210(12) . ?
Al1 C1 1.9947(14) . ?
Al1 N3 2.0800(12) . ?
Al1 C17 2.1237(13) . ?
Al1 C13 2.2924(13) . ?
Al1 C16 2.4047(13) . ?
N1 N2 1.3198(16) . ?
N1 C4 1.4268(17) . ?
C1 C2 1.3676(19) . ?
C1 C5 1.5299(19) . ?
N2 N3 1.3079(16) . ?
C2 C3 1.5124(19) . ?
C2 C7 1.5282(19) . ?
C3 C4 1.341(2) . ?
C3 C9 1.5248(19) . ?
N3 C30 1.4404(17) . ?
C4 C11 1.5079(19) . ?
C5 C6 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C7 1.532(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C10 1.524(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C17 1.4431(18) . ?
C13 C14 1.4431(18) . ?
C13 C18 1.5424(18) . ?
C12 C11 1.514(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 C16 1.3988(19) . ?
C15 C14 1.4134(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4226(18) . ?
C16 C26 1.5239(18) . ?
C17 H17 1.0000 . ?
C18 C20 1.5302(19) . ?
C18 C19 1.5405(19) . ?
C18 C21 1.5416(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.535(2) . ?
C22 C14 1.5379(18) . ?
C22 C23 1.538(2) . ?
C22 C24 1.5403(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.531(2) . ?
C26 C29 1.5344(19) . ?
C26 C27 1.5370(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.398(2) . ?
C30 C35 1.4018(19) . ?
C31 C32 1.394(2) . ?
C31 C37 1.506(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 C38 1.508(2) . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.506(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 Al1 C1 91.26(5) . . ?
N1 Al1 N3 63.46(5) . . ?
C1 Al1 N3 105.29(5) . . ?
N1 Al1 C17 121.31(5) . . ?
C1 Al1 C17 145.44(6) . . ?
N3 Al1 C17 100.05(5) . . ?
N1 Al1 C13 102.87(5) . . ?
C1 Al1 C13 130.13(5) . . ?
N3 Al1 C13 123.93(5) . . ?
C17 Al1 C13 37.90(5) . . ?
N1 Al1 C16 157.23(5) . . ?
C1 Al1 C16 111.15(5) . . ?
N3 Al1 C16 111.87(5) . . ?
C17 Al1 C16 35.94(5) . . ?
C13 Al1 C16 59.89(5) . . ?
N2 N1 C4 114.99(11) . . ?
N2 N1 Al1 96.79(8) . . ?
C4 N1 Al1 128.66(9) . . ?
C2 C1 C5 119.86(12) . . ?
C2 C1 Al1 121.12(10) . . ?
C5 C1 Al1 119.01(9) . . ?
N3 N2 N1 106.73(11) . . ?
C1 C2 C3 126.51(12) . . ?
C1 C2 C7 120.75(12) . . ?
C3 C2 C7 112.73(11) . . ?
C4 C3 C2 124.69(12) . . ?
C4 C3 C9 117.82(12) . . ?
C2 C3 C9 117.36(12) . . ?
N2 N3 C30 112.65(11) . . ?
N2 N3 Al1 89.94(8) . . ?
C30 N3 Al1 155.65(9) . . ?
C3 C4 N1 117.52(12) . . ?
C3 C4 C11 128.30(13) . . ?
N1 C4 C11 114.13(12) . . ?
C6 C5 C1 114.79(12) . . ?
C6 C5 H5A 108.6 . . ?
C1 C5 H5A 108.6 . . ?
C6 C5 H5AB 108.6 . . ?
C1 C5 H5AB 108.6 . . ?
H5A C5 H5AB 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 C8 111.58(12) . . ?
C2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C2 C7 H7AB 109.3 . . ?
C8 C7 H7AB 109.3 . . ?
H7A C7 H7AB 108.0 . . ?
C10 C9 C3 112.80(12) . . ?
C10 C9 H9A 109.0 . . ?
C3 C9 H9A 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
C3 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C13 C14 105.86(11) . . ?
C17 C13 C18 118.97(11) . . ?
C14 C13 C18 133.55(11) . . ?
C17 C13 Al1 64.70(7) . . ?
C14 C13 Al1 84.74(7) . . ?
C18 C13 Al1 124.02(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C11 C12 113.13(13) . . ?
C4 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C4 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C16 C15 C14 111.44(12) . . ?
C16 C15 H15 124.3 . . ?
C14 C15 H15 124.3 . . ?
C15 C16 C17 105.77(11) . . ?
C15 C16 C26 128.11(12) . . ?
C17 C16 C26 125.42(12) . . ?
C15 C16 Al1 83.64(8) . . ?
C17 C16 Al1 61.20(7) . . ?
C26 C16 Al1 125.98(9) . . ?
C16 C17 C13 109.96(11) . . ?
C16 C17 Al1 82.86(8) . . ?
C13 C17 Al1 77.40(7) . . ?
C16 C17 H17 123.5 . . ?
C13 C17 H17 123.5 . . ?
Al1 C17 H17 123.5 . . ?
C20 C18 C19 106.08(11) . . ?
C20 C18 C21 109.11(11) . . ?
C19 C18 C21 106.97(11) . . ?
C20 C18 C13 116.09(11) . . ?
C19 C18 C13 110.60(11) . . ?
C21 C18 C13 107.65(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C14 112.68(11) . . ?
C25 C22 C23 105.51(12) . . ?
C14 C22 C23 109.87(11) . . ?
C25 C22 C24 110.81(12) . . ?
C14 C22 C24 111.15(11) . . ?
C23 C22 C24 106.48(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 C28 111.54(11) . . ?
C16 C26 C29 111.22(11) . . ?
C28 C26 C29 109.18(12) . . ?
C16 C26 C27 107.76(11) . . ?
C28 C26 C27 108.39(12) . . ?
C29 C26 C27 108.66(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.54(12) . . ?
C31 C30 N3 118.82(12) . . ?
C35 C30 N3 120.60(12) . . ?
C32 C31 C30 118.61(13) . . ?
C32 C31 C37 120.21(13) . . ?
C30 C31 C37 121.16(12) . . ?
C33 C32 C31 122.25(14) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 117.58(13) . . ?
C34 C33 C38 120.99(15) . . ?
C32 C33 C38 121.43(15) . . ?
C33 C34 C35 122.69(14) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 118.28(13) . . ?
C34 C35 C36 119.27(13) . . ?
C30 C35 C36 122.45(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C14 C13 106.94(11) . . ?
C15 C14 C22 121.19(12) . . ?
C13 C14 C22 131.87(12) . . ?

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
C4 N1 N2 N3 -155.11(11) . . . . ?
Al1 N1 N2 N3 -16.55(10) . . . . ?
C5 C1 C2 C3 171.04(12) . . . . ?
Al1 C1 C2 C3 -10.13(19) . . . . ?
C5 C1 C2 C7 -9.86(19) . . . . ?
Al1 C1 C2 C7 168.98(10) . . . . ?
C1 C2 C3 C4 21.2(2) . . . . ?
C7 C2 C3 C4 -157.97(13) . . . . ?
C1 C2 C3 C9 -154.49(13) . . . . ?
C7 C2 C3 C9 26.34(16) . . . . ?
N1 N2 N3 C30 -174.18(10) . . . . ?
N1 N2 N3 Al1 15.14(9) . . . . ?
C2 C3 C4 N1 0.4(2) . . . . ?
C9 C3 C4 N1 176.10(11) . . . . ?
C2 C3 C4 C11 -176.82(13) . . . . ?
C9 C3 C4 C11 -1.1(2) . . . . ?
N2 N1 C4 C3 90.41(15) . . . . ?
Al1 N1 C4 C3 -32.27(17) . . . . ?
N2 N1 C4 C11 -91.95(14) . . . . ?
Al1 N1 C4 C11 145.36(11) . . . . ?
C2 C1 C5 C6 90.93(16) . . . . ?
Al1 C1 C5 C6 -87.93(14) . . . . ?
C1 C2 C7 C8 -108.51(15) . . . . ?
C3 C2 C7 C8 70.72(16) . . . . ?
C4 C3 C9 C10 -100.88(16) . . . . ?
C2 C3 C9 C10 75.11(17) . . . . ?
C3 C4 C11 C12 -96.06(19) . . . . ?
N1 C4 C11 C12 86.62(16) . . . . ?
C14 C15 C16 C17 0.70(14) . . . . ?
C14 C15 C16 C26 171.46(12) . . . . ?
C14 C15 C16 Al1 -56.94(10) . . . . ?
C15 C16 C17 C13 0.44(14) . . . . ?
C26 C16 C17 C13 -170.65(11) . . . . ?
Al1 C16 C17 C13 73.77(9) . . . . ?
C15 C16 C17 Al1 -73.34(9) . . . . ?
C26 C16 C17 Al1 115.58(12) . . . . ?
C14 C13 C17 C16 -1.35(14) . . . . ?
C18 C13 C17 C16 166.05(11) . . . . ?
Al1 C13 C17 C16 -77.49(9) . . . . ?
C14 C13 C17 Al1 76.13(9) . . . . ?
C18 C13 C17 Al1 -116.47(11) . . . . ?
C17 C13 C18 C20 151.35(12) . . . . ?
C14 C13 C18 C20 -45.5(2) . . . . ?
Al1 C13 C18 C20 73.81(14) . . . . ?
C17 C13 C18 C19 30.46(16) . . . . ?
C14 C13 C18 C19 -166.37(13) . . . . ?
Al1 C13 C18 C19 -47.08(14) . . . . ?
C17 C13 C18 C21 -86.08(14) . . . . ?
C14 C13 C18 C21 77.09(17) . . . . ?
Al1 C13 C18 C21 -163.62(9) . . . . ?
C15 C16 C26 C28 16.61(18) . . . . ?
C17 C16 C26 C28 -174.32(12) . . . . ?
Al1 C16 C26 C28 -96.69(13) . . . . ?
C15 C16 C26 C29 138.76(14) . . . . ?
C17 C16 C26 C29 -52.16(17) . . . . ?
Al1 C16 C26 C29 25.46(16) . . . . ?
C15 C16 C26 C27 -102.24(15) . . . . ?
C17 C16 C26 C27 66.83(16) . . . . ?
Al1 C16 C26 C27 144.46(10) . . . . ?
N2 N3 C30 C31 104.48(14) . . . . ?
Al1 N3 C30 C31 -98.7(2) . . . . ?
N2 N3 C30 C35 -73.01(16) . . . . ?
Al1 N3 C30 C35 83.8(2) . . . . ?
C35 C30 C31 C32 -1.8(2) . . . . ?
N3 C30 C31 C32 -179.28(12) . . . . ?
C35 C30 C31 C37 176.74(13) . . . . ?
N3 C30 C31 C37 -0.8(2) . . . . ?
C30 C31 C32 C33 1.3(2) . . . . ?
C37 C31 C32 C33 -177.24(14) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C31 C32 C33 C38 -179.25(14) . . . . ?
C32 C33 C34 C35 -2.2(2) . . . . ?
C38 C33 C34 C35 177.72(14) . . . . ?
C33 C34 C35 C30 1.7(2) . . . . ?
C33 C34 C35 C36 -178.97(14) . . . . ?
C31 C30 C35 C34 0.4(2) . . . . ?
N3 C30 C35 C34 177.80(12) . . . . ?
C31 C30 C35 C36 -178.97(14) . . . . ?
N3 C30 C35 C36 -1.5(2) . . . . ?
C16 C15 C14 C13 -1.54(14) . . . . ?
C16 C15 C14 C22 178.66(11) . . . . ?
C17 C13 C14 C15 1.72(13) . . . . ?
C18 C13 C14 C15 -163.01(13) . . . . ?
Al1 C13 C14 C15 63.53(9) . . . . ?
C17 C13 C14 C22 -178.52(13) . . . . ?
C18 C13 C14 C22 16.8(2) . . . . ?
Al1 C13 C14 C22 -116.70(13) . . . . ?
C25 C22 C14 C15 -118.13(14) . . . . ?
C23 C22 C14 C15 -0.79(17) . . . . ?
C24 C22 C14 C15 116.81(14) . . . . ?
C25 C22 C14 C13 62.14(18) . . . . ?
C23 C22 C14 C13 179.48(13) . . . . ?
C24 C22 C14 C13 -62.93(18) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AlHo097_a
_database_code_depnum_ccdc_archive 'CCDC 1987119'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        tertbutylaluminol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Al2'
_chemical_formula_sum            'C32 H58 Al2'
_chemical_formula_weight         496.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.755(4)
_cell_length_b                   15.965(5)
_cell_length_c                   11.067(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.64(2)
_cell_angle_gamma                90
_cell_volume                     1536.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8719
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.81


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0690
0.00 -1.00 1.00 0.1920
1.00 2.00 -2.00 0.1040
-1.00 -2.00 2.00 0.1810
-1.00 -1.00 2.00 0.1680
0.00 2.00 1.00 0.0980
0.00 -2.00 -1.00 0.1050
1.00 2.00 -1.00 0.0960
-1.00 -2.00 1.00 0.1600
-1.00 0.00 2.00 0.1550
1.00 0.00 -2.00 0.1220
1.00 2.00 0.00 0.0830
-1.00 -2.00 0.00 0.1070
-2.00 -1.00 2.00 0.1380
2.00 1.00 -2.00 0.1230
1.00 1.00 0.00 0.0930
-1.00 -1.00 0.00 0.0780
1.00 2.00 2.00 0.0990
-1.00 -2.00 -2.00 0.0730
1.00 0.00 0.00 0.1540
-1.00 0.00 0.00 0.1010
2.00 -2.00 1.00 0.1690
-2.00 2.00 -1.00 0.1190

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            33579
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3028
_reflns_number_gt                2459
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.8680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3028
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_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
Al1 Al 0.49920(6) 0.55666(3) 0.41320(5) 0.01366(17) Uani 1 1 d . . . . .
C1 C 0.5565(2) 0.42559(11) 0.40745(16) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.4568(2) 0.40670(11) 0.30610(16) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.3068(2) 0.45125(11) 0.27833(16) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.3028(2) 0.53361(11) 0.30916(16) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.7201(2) 0.38883(11) 0.41561(16) 0.0172(4) Uani 1 1 d . . . . .
H5A H 0.7534 0.3876 0.3331 0.021 Uiso 1 1 calc R U . . .
H5B H 0.7914 0.4261 0.4666 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7318(2) 0.30025(11) 0.46920(17) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.6622 0.2628 0.4188 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7030 0.3014 0.5522 0.031 Uiso 1 1 calc R U . . .
H6C H 0.8376 0.2799 0.4709 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4981(2) 0.34783(11) 0.20661(16) 0.0196(4) Uani 1 1 d . . . . .
H7A H 0.4059 0.3151 0.1752 0.024 Uiso 1 1 calc R U . . .
H7B H 0.5778 0.3080 0.2417 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5579(3) 0.39519(13) 0.10090(17) 0.0264(5) Uani 1 1 d . . . . .
H8A H 0.5675 0.3563 0.0337 0.040 Uiso 1 1 calc R U . . .
H8B H 0.6588 0.4195 0.1284 0.040 Uiso 1 1 calc R U . . .
H8C H 0.4857 0.4400 0.0732 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1712(2) 0.40304(11) 0.21342(17) 0.0216(4) Uani 1 1 d . . . . .
H9A H 0.0770 0.4195 0.2491 0.026 Uiso 1 1 calc R U . . .
H9B H 0.1880 0.3425 0.2294 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1437(3) 0.41646(13) 0.07555(18) 0.0275(5) Uani 1 1 d . . . . .
H10A H 0.2303 0.3933 0.0377 0.041 Uiso 1 1 calc R U . . .
H10B H 0.1347 0.4765 0.0581 0.041 Uiso 1 1 calc R U . . .
H10C H 0.0486 0.3881 0.0427 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1612(2) 0.58590(11) 0.27128(16) 0.0189(4) Uani 1 1 d . . . . .
H11A H 0.1282 0.6137 0.3439 0.023 Uiso 1 1 calc R U . . .
H11B H 0.0766 0.5488 0.2366 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1908(2) 0.65244(12) 0.17712(18) 0.0244(4) Uani 1 1 d . . . . .
H12A H 0.2228 0.6251 0.1049 0.037 Uiso 1 1 calc R U . . .
H12B H 0.2722 0.6904 0.2120 0.037 Uiso 1 1 calc R U . . .
H12C H 0.0963 0.6844 0.1542 0.037 Uiso 1 1 calc R U . . .
C1_1 C 0.6681(2) 0.63011(11) 0.36599(16) 0.0180(4) Uani 1 1 d . . . . .
C2_1 C 0.7176(2) 0.59792(13) 0.24632(18) 0.0252(4) Uani 1 1 d . . . . .
H2A_1 H 0.6279 0.5951 0.1847 0.038 Uiso 1 1 calc R U . . .
H2B_1 H 0.7626 0.5420 0.2589 0.038 Uiso 1 1 calc R U . . .
H2C_1 H 0.7940 0.6361 0.2187 0.038 Uiso 1 1 calc R U . . .
C3_1 C 0.8093(2) 0.63466(13) 0.46155(18) 0.0263(5) Uani 1 1 d . . . . .
H3A_1 H 0.8538 0.5786 0.4746 0.039 Uiso 1 1 calc R U . . .
H3B_1 H 0.7785 0.6559 0.5382 0.039 Uiso 1 1 calc R U . . .
H3C_1 H 0.8858 0.6724 0.4330 0.039 Uiso 1 1 calc R U . . .
C4_1 C 0.6069(2) 0.71999(12) 0.3449(2) 0.0277(5) Uani 1 1 d . . . . .
H4A_1 H 0.6891 0.7559 0.3211 0.042 Uiso 1 1 calc R U . . .
H4B_1 H 0.5721 0.7414 0.4200 0.042 Uiso 1 1 calc R U . . .
H4C_1 H 0.5206 0.7198 0.2800 0.042 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
Al1 C4 1.990(2) . ?
Al1 C1_1 2.0032(19) . ?
Al1 C1 2.117(2) 3_666 ?
Al1 C1 2.1545(19) . ?
Al1 Al1 2.6379(13) 3_666 ?
C1 C2 1.373(2) . ?
C1 C5 1.541(2) . ?
C1 Al1 2.117(2) 3_666 ?
C2 C3 1.494(3) . ?
C2 C7 1.523(2) . ?
C3 C4 1.360(3) . ?
C3 C9 1.523(2) . ?
C4 C11 1.513(2) . ?
C5 C6 1.532(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1_1 C2_1 1.529(3) . ?
C1_1 C3_1 1.533(3) . ?
C1_1 C4_1 1.540(3) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 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
C4 Al1 C1_1 124.88(8) . . ?
C4 Al1 C1 106.85(8) . 3_666 ?
C1_1 Al1 C1 115.04(8) . 3_666 ?
C4 Al1 C1 89.54(7) . . ?
C1_1 Al1 C1 112.30(8) . . ?
C1 Al1 C1 103.73(6) 3_666 . ?
C4 Al1 Al1 103.07(6) . 3_666 ?
C1_1 Al1 Al1 130.50(6) . 3_666 ?
C1 Al1 Al1 52.50(5) 3_666 3_666 ?
C1 Al1 Al1 51.22(5) . 3_666 ?
C2 C1 C5 117.58(16) . . ?
C2 C1 Al1 127.02(13) . 3_666 ?
C5 C1 Al1 108.02(11) . 3_666 ?
C2 C1 Al1 96.28(12) . . ?
C5 C1 Al1 125.89(12) . . ?
Al1 C1 Al1 76.27(6) 3_666 . ?
C1 C2 C3 121.61(16) . . ?
C1 C2 C7 123.03(16) . . ?
C3 C2 C7 114.93(15) . . ?
C4 C3 C2 117.15(16) . . ?
C4 C3 C9 124.44(16) . . ?
C2 C3 C9 118.36(15) . . ?
C3 C4 C11 120.55(16) . . ?
C3 C4 Al1 106.15(13) . . ?
C11 C4 Al1 133.14(13) . . ?
C6 C5 C1 113.20(15) . . ?
C6 C5 H5A 108.9 . . ?
C1 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 112.18(15) . . ?
C2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 C10 115.03(16) . . ?
C3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 111.95(15) . . ?
C4 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C4 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2_1 C1_1 C3_1 109.07(16) . . ?
C2_1 C1_1 C4_1 108.06(15) . . ?
C3_1 C1_1 C4_1 107.40(16) . . ?
C2_1 C1_1 Al1 108.72(12) . . ?
C3_1 C1_1 Al1 114.11(13) . . ?
C4_1 C1_1 Al1 109.32(13) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -168.56(15) . . . . ?
Al1 C1 C2 C3 45.2(2) 3_666 . . . ?
Al1 C1 C2 C3 -32.27(18) . . . . ?
C5 C1 C2 C7 3.5(3) . . . . ?
Al1 C1 C2 C7 -142.65(15) 3_666 . . . ?
Al1 C1 C2 C7 139.83(15) . . . . ?
C1 C2 C3 C4 34.5(2) . . . . ?
C7 C2 C3 C4 -138.16(17) . . . . ?
C1 C2 C3 C9 -147.85(17) . . . . ?
C7 C2 C3 C9 39.4(2) . . . . ?
C2 C3 C4 C11 172.85(15) . . . . ?
C9 C3 C4 C11 -4.6(3) . . . . ?
C2 C3 C4 Al1 -11.25(19) . . . . ?
C9 C3 C4 Al1 171.30(14) . . . . ?
C2 C1 C5 C6 -85.7(2) . . . . ?
Al1 C1 C5 C6 66.46(16) 3_666 . . . ?
Al1 C1 C5 C6 152.29(13) . . . . ?
C1 C2 C7 C8 -95.0(2) . . . . ?
C3 C2 C7 C8 77.6(2) . . . . ?
C4 C3 C9 C10 80.0(2) . . . . ?
C2 C3 C9 C10 -97.46(19) . . . . ?
C3 C4 C11 C12 -111.96(19) . . . . ?
Al1 C4 C11 C12 73.4(2) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AlHo093_a
_database_code_depnum_ccdc_archive 'CCDC 1987118'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DMAP_koordiniert
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H59 Al N2'
_chemical_formula_sum            'C36 H59 Al N2'
_chemical_formula_weight         546.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.957(6)
_cell_length_b                   16.692(7)
_cell_length_c                   15.618(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.13(2)
_cell_angle_gamma                90
_cell_volume                     3358(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8324
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.44


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.317
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.1870
1.00 0.00 -1.00 0.1710
-2.00 -1.00 1.00 0.1750
2.00 1.00 -1.00 0.1210
-1.00 -2.00 -1.00 0.2980
2.00 -1.00 -2.00 0.1820
-2.00 0.00 1.00 0.2140
-2.00 -1.00 0.00 0.2270
2.00 1.00 0.00 0.1090
-1.00 2.00 2.00 0.2070
1.00 -2.00 -2.00 0.2100
-2.00 1.00 1.00 0.2280
2.00 -1.00 -1.00 0.1700
-1.00 0.00 0.00 0.2090
1.00 0.00 0.00 0.1060
2.00 1.00 1.00 0.1360
-2.00 2.00 1.00 0.2460
2.00 -2.00 -1.00 0.1940
2.00 -1.00 0.00 0.1410
-2.00 0.00 -1.00 0.1910
-2.00 1.00 -2.00 0.1680
2.00 -1.00 2.00 0.1250
1.00 -2.00 1.00 0.1930
-1.00 2.00 -2.00 0.1550
1.00 -2.00 2.00 0.1480
0.00 -1.00 -2.00 0.2700
0.00 1.00 2.00 0.2140
0.00 1.00 -2.00 0.1390
0.00 -1.00 2.00 0.1060

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            42531
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6611
_reflns_number_gt                5351
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.3707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6611
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.012
_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
Al1 Al 0.57259(3) 0.65253(2) 0.23765(2) 0.01367(10) Uani 1 1 d . . . . .
C1_1 C 0.49716(10) 0.74598(8) 0.16840(8) 0.0149(3) Uani 1 1 d . . . . .
C2_1 C 0.49284(10) 0.80235(8) 0.23926(8) 0.0149(3) Uani 1 1 d . . . . .
H2_1 H 0.5501 0.8338 0.2627 0.018 Uiso 1 1 calc R U . . .
C3_1 C 0.39648(10) 0.80470(8) 0.26822(8) 0.0152(3) Uani 1 1 d . . . . .
C4_1 C 0.32880(10) 0.75020(8) 0.21187(8) 0.0150(3) Uani 1 1 d . . . . .
C5_1 C 0.38998(10) 0.71775(8) 0.15432(8) 0.0153(3) Uani 1 1 d . . . . .
H5_1 H 0.3654 0.6811 0.1103 0.018 Uiso 1 1 calc R U . . .
C6_1 C 0.55000(10) 0.77183(8) 0.08773(9) 0.0179(3) Uani 1 1 d . . . . .
C7_1 C 0.54929(12) 0.70453(9) 0.02132(9) 0.0237(3) Uani 1 1 d . . . . .
H7A_1 H 0.5805 0.7238 -0.0293 0.035 Uiso 1 1 calc R U . . .
H7B_1 H 0.4776 0.6877 0.0041 0.035 Uiso 1 1 calc R U . . .
H7C_1 H 0.5893 0.6589 0.0466 0.035 Uiso 1 1 calc R U . . .
C8_1 C 0.66239(11) 0.79886(10) 0.11166(9) 0.0236(3) Uani 1 1 d . . . . .
H8A_1 H 0.6912 0.8184 0.0600 0.035 Uiso 1 1 calc R U . . .
H8B_1 H 0.7038 0.7535 0.1359 0.035 Uiso 1 1 calc R U . . .
H8C_1 H 0.6640 0.8420 0.1544 0.035 Uiso 1 1 calc R U . . .
C9_1 C 0.48911(11) 0.84339(9) 0.04590(9) 0.0238(3) Uani 1 1 d . . . . .
H9A_1 H 0.5215 0.8612 -0.0047 0.036 Uiso 1 1 calc R U . . .
H9B_1 H 0.4898 0.8874 0.0875 0.036 Uiso 1 1 calc R U . . .
H9C_1 H 0.4173 0.8272 0.0283 0.036 Uiso 1 1 calc R U . . .
C10_1 C 0.37505(10) 0.85543(8) 0.34649(8) 0.0164(3) Uani 1 1 d . . . . .
C11_1 C 0.46808(11) 0.91002(9) 0.37500(9) 0.0230(3) Uani 1 1 d . . . . .
H11A_1 H 0.4528 0.9419 0.4248 0.035 Uiso 1 1 calc R U . . .
H11B_1 H 0.4809 0.9458 0.3276 0.035 Uiso 1 1 calc R U . . .
H11C_1 H 0.5298 0.8771 0.3908 0.035 Uiso 1 1 calc R U . . .
C12_1 C 0.28282(11) 0.91259(9) 0.32518(9) 0.0210(3) Uani 1 1 d . . . . .
H12A_1 H 0.2757 0.9474 0.3747 0.032 Uiso 1 1 calc R U . . .
H12B_1 H 0.2191 0.8813 0.3120 0.032 Uiso 1 1 calc R U . . .
H12C_1 H 0.2949 0.9455 0.2752 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.35871(11) 0.80279(9) 0.42512(9) 0.0223(3) Uani 1 1 d . . . . .
H13A_1 H 0.3315 0.8358 0.4695 0.033 Uiso 1 1 calc R U . . .
H13B_1 H 0.4251 0.7792 0.4483 0.033 Uiso 1 1 calc R U . . .
H13C_1 H 0.3092 0.7600 0.4075 0.033 Uiso 1 1 calc R U . . .
C14_1 C 0.21077(10) 0.73364(8) 0.20372(9) 0.0178(3) Uani 1 1 d . . . . .
C15_1 C 0.15337(11) 0.80290(9) 0.15346(10) 0.0236(3) Uani 1 1 d . . . . .
H15A_1 H 0.0784 0.7931 0.1487 0.035 Uiso 1 1 calc R U . . .
H15B_1 H 0.1762 0.8062 0.0957 0.035 Uiso 1 1 calc R U . . .
H15C_1 H 0.1690 0.8534 0.1841 0.035 Uiso 1 1 calc R U . . .
C16_1 C 0.16449(10) 0.72131(9) 0.28927(9) 0.0215(3) Uani 1 1 d . . . . .
H16A_1 H 0.0903 0.7093 0.2777 0.032 Uiso 1 1 calc R U . . .
H16B_1 H 0.1738 0.7702 0.3240 0.032 Uiso 1 1 calc R U . . .
H16C_1 H 0.1998 0.6766 0.3207 0.032 Uiso 1 1 calc R U . . .
C17_1 C 0.18411(11) 0.65762(9) 0.15013(10) 0.0246(3) Uani 1 1 d . . . . .
H17A_1 H 0.1092 0.6477 0.1466 0.037 Uiso 1 1 calc R U . . .
H17B_1 H 0.2216 0.6118 0.1776 0.037 Uiso 1 1 calc R U . . .
H17C_1 H 0.2046 0.6650 0.0920 0.037 Uiso 1 1 calc R U . . .
N1_2 N 0.48796(8) 0.62139(7) 0.32955(7) 0.0152(2) Uani 1 1 d . . . . .
C2_2 C 0.34237(10) 0.54690(8) 0.37061(9) 0.0171(3) Uani 1 1 d . . . . .
H2_2 H 0.2814 0.5171 0.3528 0.020 Uiso 1 1 calc R U . . .
N2_2 N 0.31854(9) 0.52975(7) 0.52100(7) 0.0209(3) Uani 1 1 d . . . . .
C3_2 C 0.37305(10) 0.55903(8) 0.45931(8) 0.0162(3) Uani 1 1 d . . . . .
C4_2 C 0.46518(10) 0.60365(8) 0.47900(9) 0.0176(3) Uani 1 1 d . . . . .
H4_2 H 0.4904 0.6137 0.5374 0.021 Uiso 1 1 calc R U . . .
C5_2 C 0.51796(10) 0.63240(8) 0.41453(9) 0.0173(3) Uani 1 1 d . . . . .
H5_2 H 0.5797 0.6620 0.4302 0.021 Uiso 1 1 calc R U . . .
C6_2 C 0.22464(12) 0.48310(10) 0.49915(11) 0.0307(4) Uani 1 1 d . . . . .
H6A_2 H 0.2021 0.4598 0.5517 0.046 Uiso 1 1 calc R U . . .
H6B_2 H 0.2387 0.4401 0.4593 0.046 Uiso 1 1 calc R U . . .
H6C_2 H 0.1699 0.5180 0.4718 0.046 Uiso 1 1 calc R U . . .
C7_2 C 0.35304(12) 0.54443(10) 0.61161(9) 0.0248(3) Uani 1 1 d . . . . .
H7A_2 H 0.3085 0.5149 0.6476 0.037 Uiso 1 1 calc R U . . .
H7B_2 H 0.3489 0.6019 0.6237 0.037 Uiso 1 1 calc R U . . .
H7C_2 H 0.4250 0.5263 0.6245 0.037 Uiso 1 1 calc R U . . .
C1_2 C 0.40046(10) 0.57811(8) 0.31032(8) 0.0165(3) Uani 1 1 d . . . . .
H1_2 H 0.3778 0.5687 0.2513 0.020 Uiso 1 1 calc R U . . .
C1_3 C 0.72283(10) 0.66456(8) 0.27761(8) 0.0160(3) Uani 1 1 d . . . . .
C2_3 C 0.76951(10) 0.60621(8) 0.23480(8) 0.0154(3) Uani 1 1 d . . . . .
C3_3 C 0.70291(10) 0.54366(8) 0.18467(8) 0.0144(3) Uani 1 1 d . . . . .
C4_3 C 0.59856(10) 0.55254(8) 0.17647(8) 0.0152(3) Uani 1 1 d . . . . .
C5_3 C 0.78493(11) 0.73138(9) 0.32460(9) 0.0205(3) Uani 1 1 d . . . . .
H5A_3 H 0.7848 0.7783 0.2858 0.025 Uiso 1 1 calc R U . . .
H5B_3 H 0.8578 0.7134 0.3373 0.025 Uiso 1 1 calc R U . . .
C6_3 C 0.74488(11) 0.75773(9) 0.40853(9) 0.0199(3) Uani 1 1 d . . . . .
H6A_3 H 0.7888 0.8009 0.4346 0.030 Uiso 1 1 calc R U . . .
H6B_3 H 0.7467 0.7122 0.4483 0.030 Uiso 1 1 calc R U . . .
H6C_3 H 0.6733 0.7770 0.3966 0.030 Uiso 1 1 calc R U . . .
C7_3 C 0.88673(10) 0.60161(9) 0.23197(9) 0.0185(3) Uani 1 1 d . . . . .
H7A_3 H 0.9151 0.6567 0.2323 0.022 Uiso 1 1 calc R U . . .
H7B_3 H 0.9009 0.5758 0.1773 0.022 Uiso 1 1 calc R U . . .
C8_3 C 0.94296(11) 0.55482(10) 0.30734(9) 0.0257(3) Uani 1 1 d . . . . .
H8A_3 H 1.0173 0.5525 0.3009 0.039 Uiso 1 1 calc R U . . .
H8B_3 H 0.9150 0.5003 0.3078 0.039 Uiso 1 1 calc R U . . .
H8C_3 H 0.9326 0.5817 0.3616 0.039 Uiso 1 1 calc R U . . .
C9_3 C 0.75625(10) 0.47500(8) 0.14307(8) 0.0172(3) Uani 1 1 d . . . . .
H9A_3 H 0.7122 0.4265 0.1431 0.021 Uiso 1 1 calc R U . . .
H9B_3 H 0.8230 0.4632 0.1777 0.021 Uiso 1 1 calc R U . . .
C10_3 C 0.77673(11) 0.49394(9) 0.05039(9) 0.0233(3) Uani 1 1 d . . . . .
H10A_3 H 0.8083 0.4472 0.0254 0.035 Uiso 1 1 calc R U . . .
H10B_3 H 0.8240 0.5398 0.0503 0.035 Uiso 1 1 calc R U . . .
H10C_3 H 0.7110 0.5069 0.0161 0.035 Uiso 1 1 calc R U . . .
C11_3 C 0.52734(10) 0.49187(8) 0.12785(9) 0.0188(3) Uani 1 1 d . . . . .
H11A_3 H 0.5597 0.4733 0.0768 0.023 Uiso 1 1 calc R U . . .
H11B_3 H 0.4609 0.5183 0.1072 0.023 Uiso 1 1 calc R U . . .
C12_3 C 0.50490(11) 0.41918(9) 0.18289(10) 0.0229(3) Uani 1 1 d . . . . .
H12A_3 H 0.4594 0.3818 0.1483 0.034 Uiso 1 1 calc R U . . .
H12B_3 H 0.4707 0.4370 0.2326 0.034 Uiso 1 1 calc R U . . .
H12C_3 H 0.5702 0.3923 0.2030 0.034 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
Al1 N1_2 1.9669(13) . ?
Al1 C4_3 1.9698(15) . ?
Al1 C1_3 1.9900(16) . ?
Al1 C1_1 2.0814(15) . ?
C1_1 C2_1 1.4583(19) . ?
C1_1 C5_1 1.4608(19) . ?
C1_1 C6_1 1.5577(19) . ?
C2_1 C3_1 1.3731(19) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4853(19) . ?
C3_1 C10_1 1.5366(19) . ?
C4_1 C5_1 1.3718(19) . ?
C4_1 C14_1 1.5459(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.528(2) . ?
C6_1 C8_1 1.532(2) . ?
C6_1 C9_1 1.538(2) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C12_1 1.5376(19) . ?
C10_1 C11_1 1.5384(19) . ?
C10_1 C13_1 1.543(2) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C16_1 1.536(2) . ?
C14_1 C17_1 1.539(2) . ?
C14_1 C15_1 1.543(2) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
N1_2 C1_2 1.3508(18) . ?
N1_2 C5_2 1.3550(18) . ?
C2_2 C1_2 1.3696(19) . ?
C2_2 C3_2 1.4144(19) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C3_2 1.3460(18) . ?
N2_2 C6_2 1.454(2) . ?
N2_2 C7_2 1.4585(19) . ?
C3_2 C4_2 1.4128(19) . ?
C4_2 C5_2 1.363(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_2 H1_2 0.9500 . ?
C1_3 C2_3 1.3594(19) . ?
C1_3 C5_3 1.5178(19) . ?
C2_3 C3_3 1.5177(19) . ?
C2_3 C7_3 1.5262(19) . ?
C3_3 C4_3 1.3525(19) . ?
C3_3 C9_3 1.5195(19) . ?
C4_3 C11_3 1.5179(19) . ?
C5_3 C6_3 1.525(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 C8_3 1.531(2) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 C10_3 1.532(2) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 C12_3 1.533(2) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 Al1 C4_3 105.52(6) . . ?
N1_2 Al1 C1_3 113.63(6) . . ?
C4_3 Al1 C1_3 91.46(6) . . ?
N1_2 Al1 C1_1 108.04(6) . . ?
C4_3 Al1 C1_1 118.56(6) . . ?
C1_3 Al1 C1_1 118.46(6) . . ?
C2_1 C1_1 C5_1 102.08(11) . . ?
C2_1 C1_1 C6_1 119.40(12) . . ?
C5_1 C1_1 C6_1 117.42(11) . . ?
C2_1 C1_1 Al1 98.23(9) . . ?
C5_1 C1_1 Al1 102.86(9) . . ?
C6_1 C1_1 Al1 113.91(9) . . ?
C3_1 C2_1 C1_1 112.23(12) . . ?
C3_1 C2_1 H2_1 123.9 . . ?
C1_1 C2_1 H2_1 123.9 . . ?
C2_1 C3_1 C4_1 106.71(12) . . ?
C2_1 C3_1 C10_1 121.71(12) . . ?
C4_1 C3_1 C10_1 131.56(12) . . ?
C5_1 C4_1 C3_1 106.50(11) . . ?
C5_1 C4_1 C14_1 120.75(12) . . ?
C3_1 C4_1 C14_1 132.42(12) . . ?
C4_1 C5_1 C1_1 112.38(12) . . ?
C4_1 C5_1 H5_1 123.8 . . ?
C1_1 C5_1 H5_1 123.8 . . ?
C7_1 C6_1 C8_1 108.58(12) . . ?
C7_1 C6_1 C9_1 108.48(12) . . ?
C8_1 C6_1 C9_1 107.82(12) . . ?
C7_1 C6_1 C1_1 111.96(12) . . ?
C8_1 C6_1 C1_1 111.88(11) . . ?
C9_1 C6_1 C1_1 107.99(11) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C3_1 C10_1 C12_1 111.84(11) . . ?
C3_1 C10_1 C11_1 110.74(11) . . ?
C12_1 C10_1 C11_1 105.19(12) . . ?
C3_1 C10_1 C13_1 111.78(12) . . ?
C12_1 C10_1 C13_1 110.86(11) . . ?
C11_1 C10_1 C13_1 106.07(11) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C16_1 C14_1 C17_1 106.07(12) . . ?
C16_1 C14_1 C15_1 109.34(11) . . ?
C17_1 C14_1 C15_1 105.85(12) . . ?
C16_1 C14_1 C4_1 115.29(11) . . ?
C17_1 C14_1 C4_1 110.78(11) . . ?
C15_1 C14_1 C4_1 109.07(11) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C1_2 N1_2 C5_2 115.88(11) . . ?
C1_2 N1_2 Al1 119.95(9) . . ?
C5_2 N1_2 Al1 123.70(9) . . ?
C1_2 C2_2 C3_2 120.08(12) . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C3_2 N2_2 C6_2 121.09(12) . . ?
C3_2 N2_2 C7_2 120.25(12) . . ?
C6_2 N2_2 C7_2 118.67(12) . . ?
N2_2 C3_2 C4_2 122.10(12) . . ?
N2_2 C3_2 C2_2 122.35(13) . . ?
C4_2 C3_2 C2_2 115.55(12) . . ?
C5_2 C4_2 C3_2 120.24(13) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
N1_2 C5_2 C4_2 124.16(13) . . ?
N1_2 C5_2 H5_2 117.9 . . ?
C4_2 C5_2 H5_2 117.9 . . ?
N2_2 C6_2 H6A_2 109.5 . . ?
N2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N2_2 C7_2 H7A_2 109.5 . . ?
N2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
N1_2 C1_2 C2_2 124.09(12) . . ?
N1_2 C1_2 H1_2 118.0 . . ?
C2_2 C1_2 H1_2 118.0 . . ?
C2_3 C1_3 C5_3 121.57(12) . . ?
C2_3 C1_3 Al1 104.19(9) . . ?
C5_3 C1_3 Al1 132.54(10) . . ?
C1_3 C2_3 C3_3 119.23(12) . . ?
C1_3 C2_3 C7_3 123.15(12) . . ?
C3_3 C2_3 C7_3 117.60(11) . . ?
C4_3 C3_3 C2_3 118.75(12) . . ?
C4_3 C3_3 C9_3 122.54(12) . . ?
C2_3 C3_3 C9_3 118.68(11) . . ?
C3_3 C4_3 C11_3 121.49(12) . . ?
C3_3 C4_3 Al1 105.53(10) . . ?
C11_3 C4_3 Al1 132.97(10) . . ?
C1_3 C5_3 C6_3 114.59(12) . . ?
C1_3 C5_3 H5A_3 108.6 . . ?
C6_3 C5_3 H5A_3 108.6 . . ?
C1_3 C5_3 H5B_3 108.6 . . ?
C6_3 C5_3 H5B_3 108.6 . . ?
H5A_3 C5_3 H5B_3 107.6 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_3 C7_3 C8_3 113.38(11) . . ?
C2_3 C7_3 H7A_3 108.9 . . ?
C8_3 C7_3 H7A_3 108.9 . . ?
C2_3 C7_3 H7B_3 108.9 . . ?
C8_3 C7_3 H7B_3 108.9 . . ?
H7A_3 C7_3 H7B_3 107.7 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C3_3 C9_3 C10_3 112.39(11) . . ?
C3_3 C9_3 H9A_3 109.1 . . ?
C10_3 C9_3 H9A_3 109.1 . . ?
C3_3 C9_3 H9B_3 109.1 . . ?
C10_3 C9_3 H9B_3 109.1 . . ?
H9A_3 C9_3 H9B_3 107.9 . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C4_3 C11_3 C12_3 112.91(11) . . ?
C4_3 C11_3 H11A_3 109.0 . . ?
C12_3 C11_3 H11A_3 109.0 . . ?
C4_3 C11_3 H11B_3 109.0 . . ?
C12_3 C11_3 H11B_3 109.0 . . ?
H11A_3 C11_3 H11B_3 107.8 . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 3.21(15) . . . . ?
C6_1 C1_1 C2_1 C3_1 134.60(12) . . . . ?
Al1 C1_1 C2_1 C3_1 -101.91(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 -2.87(15) . . . . ?
C1_1 C2_1 C3_1 C10_1 175.80(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.25(15) . . . . ?
C10_1 C3_1 C4_1 C5_1 -177.23(13) . . . . ?
C2_1 C3_1 C4_1 C14_1 -172.00(13) . . . . ?
C10_1 C3_1 C4_1 C14_1 9.5(2) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.80(15) . . . . ?
C14_1 C4_1 C5_1 C1_1 175.00(11) . . . . ?
C2_1 C1_1 C5_1 C4_1 -2.37(15) . . . . ?
C6_1 C1_1 C5_1 C4_1 -134.95(13) . . . . ?
Al1 C1_1 C5_1 C4_1 99.11(11) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.71(12) . . . . ?
C5_1 C1_1 C6_1 C7_1 -57.02(16) . . . . ?
Al1 C1_1 C6_1 C7_1 63.26(13) . . . . ?
C2_1 C1_1 C6_1 C8_1 56.57(16) . . . . ?
C5_1 C1_1 C6_1 C8_1 -179.17(12) . . . . ?
Al1 C1_1 C6_1 C8_1 -58.88(14) . . . . ?
C2_1 C1_1 C6_1 C9_1 -61.93(15) . . . . ?
C5_1 C1_1 C6_1 C9_1 62.34(15) . . . . ?
Al1 C1_1 C6_1 C9_1 -177.38(9) . . . . ?
C2_1 C3_1 C10_1 C12_1 125.98(14) . . . . ?
C4_1 C3_1 C10_1 C12_1 -55.73(19) . . . . ?
C2_1 C3_1 C10_1 C11_1 9.01(18) . . . . ?
C4_1 C3_1 C10_1 C11_1 -172.70(13) . . . . ?
C2_1 C3_1 C10_1 C13_1 -109.04(14) . . . . ?
C4_1 C3_1 C10_1 C13_1 69.26(18) . . . . ?
C5_1 C4_1 C14_1 C16_1 141.19(13) . . . . ?
C3_1 C4_1 C14_1 C16_1 -46.3(2) . . . . ?
C5_1 C4_1 C14_1 C17_1 20.74(18) . . . . ?
C3_1 C4_1 C14_1 C17_1 -166.80(13) . . . . ?
C5_1 C4_1 C14_1 C15_1 -95.39(15) . . . . ?
C3_1 C4_1 C14_1 C15_1 77.08(18) . . . . ?
C6_2 N2_2 C3_2 C4_2 -179.20(13) . . . . ?
C7_2 N2_2 C3_2 C4_2 0.8(2) . . . . ?
C6_2 N2_2 C3_2 C2_2 0.5(2) . . . . ?
C7_2 N2_2 C3_2 C2_2 -179.54(13) . . . . ?
C1_2 C2_2 C3_2 N2_2 179.86(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.44(19) . . . . ?
N2_2 C3_2 C4_2 C5_2 -179.85(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.45(19) . . . . ?
C1_2 N1_2 C5_2 C4_2 -0.8(2) . . . . ?
Al1 N1_2 C5_2 C4_2 -172.84(10) . . . . ?
C3_2 C4_2 C5_2 N1_2 0.2(2) . . . . ?
C5_2 N1_2 C1_2 C2_2 0.77(19) . . . . ?
Al1 N1_2 C1_2 C2_2 173.16(11) . . . . ?
C3_2 C2_2 C1_2 N1_2 -0.2(2) . . . . ?
C5_3 C1_3 C2_3 C3_3 -176.50(12) . . . . ?
Al1 C1_3 C2_3 C3_3 -9.60(14) . . . . ?
C5_3 C1_3 C2_3 C7_3 1.5(2) . . . . ?
Al1 C1_3 C2_3 C7_3 168.37(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 6.89(18) . . . . ?
C7_3 C2_3 C3_3 C4_3 -171.20(12) . . . . ?
C1_3 C2_3 C3_3 C9_3 -175.18(12) . . . . ?
C7_3 C2_3 C3_3 C9_3 6.74(17) . . . . ?
C2_3 C3_3 C4_3 C11_3 -179.48(11) . . . . ?
C9_3 C3_3 C4_3 C11_3 2.7(2) . . . . ?
C2_3 C3_3 C4_3 Al1 0.45(14) . . . . ?
C9_3 C3_3 C4_3 Al1 -177.41(10) . . . . ?
C2_3 C1_3 C5_3 C6_3 -143.36(13) . . . . ?
Al1 C1_3 C5_3 C6_3 53.99(18) . . . . ?
C1_3 C2_3 C7_3 C8_3 87.81(17) . . . . ?
C3_3 C2_3 C7_3 C8_3 -94.19(15) . . . . ?
C4_3 C3_3 C9_3 C10_3 86.71(16) . . . . ?
C2_3 C3_3 C9_3 C10_3 -91.15(14) . . . . ?
C3_3 C4_3 C11_3 C12_3 83.01(16) . . . . ?
Al1 C4_3 C11_3 C12_3 -96.89(14) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CaLe076
_database_code_depnum_ccdc_archive 'CCDC 1987122'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cp3taluminol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H49 Al'
_chemical_formula_sum            'C29 H49 Al'
_chemical_formula_weight         424.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.335(4)
_cell_length_b                   16.672(9)
_cell_length_c                   17.185(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.88(3)
_cell_angle_gamma                90
_cell_volume                     2668(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2265
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.47


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2429
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            22639
_diffrn_reflns_av_unetI/netI     0.1395
_diffrn_reflns_av_R_equivalents  0.1599
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5262
_reflns_number_gt                3510
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.1081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_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
Al1 Al 0.42566(8) 0.26871(5) 0.56340(4) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.5440(3) 0.35397(15) 0.61397(13) 0.0186(5) Uani 1 1 d . . . . .
C3 C 0.4537(3) 0.39501(14) 0.65693(12) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.2937(3) 0.37851(15) 0.64555(12) 0.0190(5) Uani 1 1 d . . . . .
C7 C 0.3903(3) 0.13215(15) 0.54756(12) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.5375(3) 0.14675(15) 0.57862(13) 0.0184(5) Uani 1 1 d . . . . .
C5 C 0.2477(3) 0.31790(16) 0.59746(14) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.5067(3) 0.20835(14) 0.45654(13) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.3752(3) 0.17186(15) 0.47427(13) 0.0193(5) Uani 1 1 d . . . . .
H00F H 0.288498 0.170354 0.438830 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0918(3) 0.30518(18) 0.57310(16) 0.0328(7) Uani 1 1 d . . . . .
H01B H 0.033828 0.340234 0.603247 0.039 Uiso 1 1 calc R U . . .
H01C H 0.065660 0.250217 0.584054 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6045(3) 0.19056(14) 0.52025(12) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.706190 0.205581 0.523407 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1628(3) 0.51085(16) 0.63634(15) 0.0280(6) Uani 1 1 d . . . . .
H00K H 0.118033 0.496777 0.586263 0.042 Uiso 1 1 calc R U . . .
H00L H 0.251504 0.538259 0.629513 0.042 Uiso 1 1 calc R U . . .
H00M H 0.100018 0.545301 0.663125 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1927(3) 0.43478(16) 0.68429(13) 0.0231(6) Uani 1 1 d . . . . .
H00G H 0.234612 0.449369 0.735536 0.028 Uiso 1 1 calc R U . . .
H00H H 0.102849 0.407288 0.691112 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0601(3) 0.3223(2) 0.48611(18) 0.0449(8) Uani 1 1 d . . . . .
H01J H 0.115528 0.286715 0.456117 0.067 Uiso 1 1 calc R U . . .
H01K H 0.085158 0.376823 0.475223 0.067 Uiso 1 1 calc R U . . .
H01L H -0.040258 0.314134 0.472443 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1298(3) 0.09290(17) 0.52187(14) 0.0272(6) Uani 1 1 d . . . . .
H00Q H 0.145690 0.074440 0.470243 0.041 Uiso 1 1 calc R U . . .
H00R H 0.105742 0.148880 0.520131 0.041 Uiso 1 1 calc R U . . .
H00S H 0.052364 0.063132 0.541933 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2300(3) 0.10025(16) 0.65881(13) 0.0233(6) Uani 1 1 d . . . . .
H00A H 0.210702 0.156609 0.662798 0.035 Uiso 1 1 calc R U . . .
H00B H 0.309257 0.086189 0.694738 0.035 Uiso 1 1 calc R U . . .
H00C H 0.146563 0.070367 0.671087 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3041(3) -0.00925(16) 0.56700(15) 0.0284(6) Uani 1 1 d . . . . .
H00Z H 0.222843 -0.041124 0.579083 0.043 Uiso 1 1 calc R U . . .
H010 H 0.384758 -0.022529 0.602263 0.043 Uiso 1 1 calc R U . . .
H011 H 0.327352 -0.019925 0.514436 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5324(3) 0.25323(15) 0.38149(13) 0.0232(6) Uani 1 1 d . . . . .
C24 C 0.4558(3) 0.33443(17) 0.37963(15) 0.0338(7) Uani 1 1 d . . . . .
H01D H 0.470589 0.361077 0.331299 0.051 Uiso 1 1 calc R U . . .
H01E H 0.493951 0.366833 0.422324 0.051 Uiso 1 1 calc R U . . .
H01F H 0.354903 0.326307 0.384082 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6926(3) 0.2670(2) 0.37527(17) 0.0423(8) Uani 1 1 d . . . . .
H01G H 0.741531 0.216300 0.376502 0.063 Uiso 1 1 calc R U . . .
H01H H 0.729517 0.299398 0.418253 0.063 Uiso 1 1 calc R U . . .
H01I H 0.707781 0.293935 0.327151 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4725(4) 0.20381(18) 0.31135(14) 0.0383(8) Uani 1 1 d . . . . .
H012 H 0.489029 0.231852 0.264003 0.057 Uiso 1 1 calc R U . . .
H013 H 0.371205 0.196000 0.314759 0.057 Uiso 1 1 calc R U . . .
H014 H 0.519692 0.152651 0.311408 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6222(3) 0.12250(16) 0.65607(13) 0.0233(6) Uani 1 1 d . . . . .
C28 C 0.6033(3) 0.03373(16) 0.67758(14) 0.0279(6) Uani 1 1 d . . . . .
H00N H 0.620743 0.000723 0.633437 0.042 Uiso 1 1 calc R U . . .
H00O H 0.507191 0.025012 0.692345 0.042 Uiso 1 1 calc R U . . .
H00P H 0.670287 0.020070 0.720396 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7834(3) 0.13456(18) 0.64773(15) 0.0295(6) Uani 1 1 d . . . . .
H018 H 0.812527 0.103778 0.604298 0.044 Uiso 1 1 calc R U . . .
H019 H 0.836269 0.117100 0.694552 0.044 Uiso 1 1 calc R U . . .
H01A H 0.802388 0.190342 0.639124 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5798(3) 0.17453(17) 0.72474(13) 0.0293(6) Uani 1 1 d . . . . .
H015 H 0.601902 0.229661 0.714737 0.044 Uiso 1 1 calc R U . . .
H016 H 0.632378 0.157300 0.771721 0.044 Uiso 1 1 calc R U . . .
H017 H 0.478734 0.169118 0.730615 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7036(3) 0.37021(16) 0.61869(14) 0.0257(6) Uani 1 1 d . . . . .
H00I H 0.753440 0.323155 0.601194 0.031 Uiso 1 1 calc R U . . .
H00J H 0.736583 0.380272 0.672546 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5214(3) 0.41548(18) 0.79988(14) 0.0323(7) Uani 1 1 d . . . . .
H00W H 0.432417 0.390619 0.811297 0.048 Uiso 1 1 calc R U . . .
H00X H 0.546437 0.455603 0.838490 0.048 Uiso 1 1 calc R U . . .
H00Y H 0.595648 0.375627 0.800418 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5047(3) 0.45466(16) 0.71930(13) 0.0232(6) Uani 1 1 d . . . . .
H00D H 0.436331 0.498382 0.720356 0.028 Uiso 1 1 calc R U . . .
H00E H 0.596281 0.476874 0.706552 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2675(3) 0.08042(15) 0.57541(13) 0.0215(6) Uani 1 1 d . . . . .
C18 C 0.7408(3) 0.44225(19) 0.56880(15) 0.0333(7) Uani 1 1 d . . . . .
H00T H 0.710132 0.432025 0.515278 0.050 Uiso 1 1 calc R U . . .
H00U H 0.842738 0.450839 0.573296 0.050 Uiso 1 1 calc R U . . .
H00V H 0.692930 0.489125 0.586520 0.050 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
Al1 C2 1.966(3) . ?
Al1 C5 1.977(3) . ?
Al1 C8 2.253(3) . ?
Al1 C9 2.268(2) . ?
Al1 C10 2.281(3) . ?
Al1 C6 2.292(3) . ?
Al1 C7 2.314(3) . ?
C2 C3 1.345(3) . ?
C2 C17 1.511(4) . ?
C3 C15 1.515(3) . ?
C3 C4 1.518(4) . ?
C4 C5 1.357(4) . ?
C4 C13 1.516(3) . ?
C7 C8 1.422(3) . ?
C7 C6 1.460(3) . ?
C7 C19 1.536(3) . ?
C6 C10 1.420(3) . ?
C6 C27 1.555(3) . ?
C5 C11 1.501(4) . ?
C9 C10 1.409(3) . ?
C9 C8 1.421(4) . ?
C9 C23 1.524(3) . ?
C8 H00F 0.9800 . ?
C11 C12 1.531(4) . ?
C11 H01B 0.9700 . ?
C11 H01C 0.9700 . ?
C10 H10 0.9800 . ?
C14 C13 1.528(4) . ?
C14 H00K 0.9600 . ?
C14 H00L 0.9600 . ?
C14 H00M 0.9600 . ?
C13 H00G 0.9700 . ?
C13 H00H 0.9700 . ?
C12 H01J 0.9600 . ?
C12 H01K 0.9600 . ?
C12 H01L 0.9600 . ?
C20 C19 1.543(4) . ?
C20 H00Q 0.9600 . ?
C20 H00R 0.9600 . ?
C20 H00S 0.9600 . ?
C21 C19 1.534(3) . ?
C21 H00A 0.9600 . ?
C21 H00B 0.9600 . ?
C21 H00C 0.9600 . ?
C22 C19 1.542(4) . ?
C22 H00Z 0.9600 . ?
C22 H010 0.9600 . ?
C22 H011 0.9600 . ?
C23 C25 1.524(4) . ?
C23 C24 1.530(4) . ?
C23 C26 1.534(4) . ?
C24 H01D 0.9600 . ?
C24 H01E 0.9600 . ?
C24 H01F 0.9600 . ?
C25 H01G 0.9600 . ?
C25 H01H 0.9600 . ?
C25 H01I 0.9600 . ?
C26 H012 0.9600 . ?
C26 H013 0.9600 . ?
C26 H014 0.9600 . ?
C27 C29 1.535(4) . ?
C27 C30 1.538(3) . ?
C27 C28 1.538(4) . ?
C28 H00N 0.9600 . ?
C28 H00O 0.9600 . ?
C28 H00P 0.9600 . ?
C29 H018 0.9600 . ?
C29 H019 0.9600 . ?
C29 H01A 0.9600 . ?
C30 H015 0.9600 . ?
C30 H016 0.9600 . ?
C30 H017 0.9600 . ?
C17 C18 1.529(4) . ?
C17 H00I 0.9700 . ?
C17 H00J 0.9700 . ?
C16 C15 1.529(3) . ?
C16 H00W 0.9600 . ?
C16 H00X 0.9600 . ?
C16 H00Y 0.9600 . ?
C15 H00D 0.9700 . ?
C15 H00E 0.9700 . ?
C18 H00T 0.9600 . ?
C18 H00U 0.9600 . ?
C18 H00V 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
C2 Al1 C5 91.59(11) . . ?
C2 Al1 C8 154.65(10) . . ?
C5 Al1 C8 110.94(11) . . ?
C2 Al1 C9 118.06(10) . . ?
C5 Al1 C9 139.17(10) . . ?
C8 Al1 C9 36.63(9) . . ?
C2 Al1 C10 98.92(10) . . ?
C5 Al1 C10 169.01(11) . . ?
C8 Al1 C10 59.56(9) . . ?
C9 Al1 C10 36.08(8) . . ?
C2 Al1 C6 110.66(10) . . ?
C5 Al1 C6 136.02(10) . . ?
C8 Al1 C6 60.96(9) . . ?
C9 Al1 C6 61.63(8) . . ?
C10 Al1 C6 36.18(8) . . ?
C2 Al1 C7 146.58(10) . . ?
C5 Al1 C7 109.08(10) . . ?
C8 Al1 C7 36.24(8) . . ?
C9 Al1 C7 61.38(8) . . ?
C10 Al1 C7 60.09(9) . . ?
C6 Al1 C7 36.96(9) . . ?
C3 C2 C17 122.1(2) . . ?
C3 C2 Al1 104.83(18) . . ?
C17 C2 Al1 132.51(18) . . ?
C2 C3 C15 122.9(2) . . ?
C2 C3 C4 119.0(2) . . ?
C15 C3 C4 118.0(2) . . ?
C5 C4 C13 123.2(2) . . ?
C5 C4 C3 118.8(2) . . ?
C13 C4 C3 117.8(2) . . ?
C8 C7 C6 106.3(2) . . ?
C8 C7 C19 120.4(2) . . ?
C6 C7 C19 133.1(2) . . ?
C8 C7 Al1 69.55(14) . . ?
C6 C7 Al1 70.72(13) . . ?
C19 C7 Al1 128.26(16) . . ?
C10 C6 C7 106.02(19) . . ?
C10 C6 C27 121.1(2) . . ?
C7 C6 C27 132.9(2) . . ?
C10 C6 Al1 71.46(14) . . ?
C7 C6 Al1 72.32(14) . . ?
C27 C6 Al1 121.97(16) . . ?
C4 C5 C11 122.4(2) . . ?
C4 C5 Al1 104.55(18) . . ?
C11 C5 Al1 132.60(19) . . ?
C10 C9 C8 105.5(2) . . ?
C10 C9 C23 129.0(2) . . ?
C8 C9 C23 125.4(2) . . ?
C10 C9 Al1 72.43(14) . . ?
C8 C9 Al1 71.11(14) . . ?
C23 C9 Al1 123.21(17) . . ?
C9 C8 C7 110.8(2) . . ?
C9 C8 Al1 72.26(13) . . ?
C7 C8 Al1 74.21(14) . . ?
C9 C8 H00F 124.5 . . ?
C7 C8 H00F 124.5 . . ?
Al1 C8 H00F 124.5 . . ?
C5 C11 C12 111.4(2) . . ?
C5 C11 H01B 109.3 . . ?
C12 C11 H01B 109.3 . . ?
C5 C11 H01C 109.3 . . ?
C12 C11 H01C 109.3 . . ?
H01B C11 H01C 108.0 . . ?
C9 C10 C6 111.4(2) . . ?
C9 C10 Al1 71.48(14) . . ?
C6 C10 Al1 72.37(14) . . ?
C9 C10 H10 124.3 . . ?
C6 C10 H10 124.3 . . ?
Al1 C10 H10 124.3 . . ?
C13 C14 H00K 109.5 . . ?
C13 C14 H00L 109.5 . . ?
H00K C14 H00L 109.5 . . ?
C13 C14 H00M 109.5 . . ?
H00K C14 H00M 109.5 . . ?
H00L C14 H00M 109.5 . . ?
C4 C13 C14 111.92(19) . . ?
C4 C13 H00G 109.2 . . ?
C14 C13 H00G 109.2 . . ?
C4 C13 H00H 109.2 . . ?
C14 C13 H00H 109.2 . . ?
H00G C13 H00H 107.9 . . ?
C11 C12 H01J 109.5 . . ?
C11 C12 H01K 109.5 . . ?
H01J C12 H01K 109.5 . . ?
C11 C12 H01L 109.5 . . ?
H01J C12 H01L 109.5 . . ?
H01K C12 H01L 109.5 . . ?
C19 C20 H00Q 109.5 . . ?
C19 C20 H00R 109.5 . . ?
H00Q C20 H00R 109.5 . . ?
C19 C20 H00S 109.5 . . ?
H00Q C20 H00S 109.5 . . ?
H00R C20 H00S 109.5 . . ?
C19 C21 H00A 109.5 . . ?
C19 C21 H00B 109.5 . . ?
H00A C21 H00B 109.5 . . ?
C19 C21 H00C 109.5 . . ?
H00A C21 H00C 109.5 . . ?
H00B C21 H00C 109.5 . . ?
C19 C22 H00Z 109.5 . . ?
C19 C22 H010 109.5 . . ?
H00Z C22 H010 109.5 . . ?
C19 C22 H011 109.5 . . ?
H00Z C22 H011 109.5 . . ?
H010 C22 H011 109.5 . . ?
C25 C23 C9 110.2(2) . . ?
C25 C23 C24 109.0(2) . . ?
C9 C23 C24 110.6(2) . . ?
C25 C23 C26 109.5(2) . . ?
C9 C23 C26 109.3(2) . . ?
C24 C23 C26 108.3(2) . . ?
C23 C24 H01D 109.5 . . ?
C23 C24 H01E 109.5 . . ?
H01D C24 H01E 109.5 . . ?
C23 C24 H01F 109.5 . . ?
H01D C24 H01F 109.5 . . ?
H01E C24 H01F 109.5 . . ?
C23 C25 H01G 109.5 . . ?
C23 C25 H01H 109.5 . . ?
H01G C25 H01H 109.5 . . ?
C23 C25 H01I 109.5 . . ?
H01G C25 H01I 109.5 . . ?
H01H C25 H01I 109.5 . . ?
C23 C26 H012 109.5 . . ?
C23 C26 H013 109.5 . . ?
H012 C26 H013 109.5 . . ?
C23 C26 H014 109.5 . . ?
H012 C26 H014 109.5 . . ?
H013 C26 H014 109.5 . . ?
C29 C27 C30 107.6(2) . . ?
C29 C27 C28 106.1(2) . . ?
C30 C27 C28 108.6(2) . . ?
C29 C27 C6 109.3(2) . . ?
C30 C27 C6 111.6(2) . . ?
C28 C27 C6 113.3(2) . . ?
C27 C28 H00N 109.5 . . ?
C27 C28 H00O 109.5 . . ?
H00N C28 H00O 109.5 . . ?
C27 C28 H00P 109.5 . . ?
H00N C28 H00P 109.5 . . ?
H00O C28 H00P 109.5 . . ?
C27 C29 H018 109.5 . . ?
C27 C29 H019 109.5 . . ?
H018 C29 H019 109.5 . . ?
C27 C29 H01A 109.5 . . ?
H018 C29 H01A 109.5 . . ?
H019 C29 H01A 109.5 . . ?
C27 C30 H015 109.5 . . ?
C27 C30 H016 109.5 . . ?
H015 C30 H016 109.5 . . ?
C27 C30 H017 109.5 . . ?
H015 C30 H017 109.5 . . ?
H016 C30 H017 109.5 . . ?
C2 C17 C18 111.8(2) . . ?
C2 C17 H00I 109.3 . . ?
C18 C17 H00I 109.3 . . ?
C2 C17 H00J 109.3 . . ?
C18 C17 H00J 109.3 . . ?
H00I C17 H00J 107.9 . . ?
C15 C16 H00W 109.5 . . ?
C15 C16 H00X 109.5 . . ?
H00W C16 H00X 109.5 . . ?
C15 C16 H00Y 109.5 . . ?
H00W C16 H00Y 109.5 . . ?
H00X C16 H00Y 109.5 . . ?
C3 C15 C16 111.6(2) . . ?
C3 C15 H00D 109.3 . . ?
C16 C15 H00D 109.3 . . ?
C3 C15 H00E 109.3 . . ?
C16 C15 H00E 109.3 . . ?
H00D C15 H00E 108.0 . . ?
C21 C19 C7 113.10(19) . . ?
C21 C19 C22 111.2(2) . . ?
C7 C19 C22 109.9(2) . . ?
C21 C19 C20 107.1(2) . . ?
C7 C19 C20 110.33(19) . . ?
C22 C19 C20 104.8(2) . . ?
C17 C18 H00T 109.5 . . ?
C17 C18 H00U 109.5 . . ?
H00T C18 H00U 109.5 . . ?
C17 C18 H00V 109.5 . . ?
H00T C18 H00V 109.5 . . ?
H00U C18 H00V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C2 C3 C15 -6.4(4) . . . . ?
Al1 C2 C3 C15 166.30(18) . . . . ?
C17 C2 C3 C4 176.5(2) . . . . ?
Al1 C2 C3 C4 -10.8(2) . . . . ?
C2 C3 C4 C5 5.8(3) . . . . ?
C15 C3 C4 C5 -171.4(2) . . . . ?
C2 C3 C4 C13 -169.9(2) . . . . ?
C15 C3 C4 C13 12.9(3) . . . . ?
C8 C7 C6 C10 -3.2(3) . . . . ?
C19 C7 C6 C10 171.2(2) . . . . ?
Al1 C7 C6 C10 -63.98(16) . . . . ?
C8 C7 C6 C27 178.4(2) . . . . ?
C19 C7 C6 C27 -7.3(4) . . . . ?
Al1 C7 C6 C27 117.6(3) . . . . ?
C8 C7 C6 Al1 60.81(16) . . . . ?
C19 C7 C6 Al1 -124.8(3) . . . . ?
C13 C4 C5 C11 5.1(4) . . . . ?
C3 C4 C5 C11 -170.4(2) . . . . ?
C13 C4 C5 Al1 178.43(18) . . . . ?
C3 C4 C5 Al1 3.0(3) . . . . ?
C10 C9 C8 C7 0.1(3) . . . . ?
C23 C9 C8 C7 177.4(2) . . . . ?
Al1 C9 C8 C7 -64.73(17) . . . . ?
C10 C9 C8 Al1 64.81(16) . . . . ?
C23 C9 C8 Al1 -117.8(2) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C19 C7 C8 C9 -173.3(2) . . . . ?
Al1 C7 C8 C9 63.52(17) . . . . ?
C6 C7 C8 Al1 -61.57(16) . . . . ?
C19 C7 C8 Al1 123.2(2) . . . . ?
C4 C5 C11 C12 111.8(3) . . . . ?
Al1 C5 C11 C12 -59.4(3) . . . . ?
C8 C9 C10 C6 -2.2(3) . . . . ?
C23 C9 C10 C6 -179.4(2) . . . . ?
Al1 C9 C10 C6 61.70(17) . . . . ?
C8 C9 C10 Al1 -63.90(16) . . . . ?
C23 C9 C10 Al1 118.9(3) . . . . ?
C7 C6 C10 C9 3.4(3) . . . . ?
C27 C6 C10 C9 -177.9(2) . . . . ?
Al1 C6 C10 C9 -61.17(17) . . . . ?
C7 C6 C10 Al1 64.56(16) . . . . ?
C27 C6 C10 Al1 -116.7(2) . . . . ?
C5 C4 C13 C14 -93.4(3) . . . . ?
C3 C4 C13 C14 82.1(3) . . . . ?
C10 C9 C23 C25 9.7(4) . . . . ?
C8 C9 C23 C25 -167.0(3) . . . . ?
Al1 C9 C23 C25 103.5(2) . . . . ?
C10 C9 C23 C24 -110.8(3) . . . . ?
C8 C9 C23 C24 72.5(3) . . . . ?
Al1 C9 C23 C24 -17.0(3) . . . . ?
C10 C9 C23 C26 130.1(3) . . . . ?
C8 C9 C23 C26 -46.6(3) . . . . ?
Al1 C9 C23 C26 -136.1(2) . . . . ?
C10 C6 C27 C29 -13.6(3) . . . . ?
C7 C6 C27 C29 164.7(3) . . . . ?
Al1 C6 C27 C29 -100.1(2) . . . . ?
C10 C6 C27 C30 105.3(3) . . . . ?
C7 C6 C27 C30 -76.4(3) . . . . ?
Al1 C6 C27 C30 18.9(3) . . . . ?
C10 C6 C27 C28 -131.7(2) . . . . ?
C7 C6 C27 C28 46.6(4) . . . . ?
Al1 C6 C27 C28 141.83(19) . . . . ?
C3 C2 C17 C18 -81.6(3) . . . . ?
Al1 C2 C17 C18 108.0(3) . . . . ?
C2 C3 C15 C16 -93.7(3) . . . . ?
C4 C3 C15 C16 83.4(3) . . . . ?
C8 C7 C19 C21 -130.3(2) . . . . ?
C6 C7 C19 C21 55.9(4) . . . . ?
Al1 C7 C19 C21 -43.4(3) . . . . ?
C8 C7 C19 C22 104.7(3) . . . . ?
C6 C7 C19 C22 -69.1(3) . . . . ?
Al1 C7 C19 C22 -168.36(16) . . . . ?
C8 C7 C19 C20 -10.4(3) . . . . ?
C6 C7 C19 C20 175.9(2) . . . . ?
Al1 C7 C19 C20 76.6(2) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.062


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AlHo137_a
_database_code_depnum_ccdc_archive 'CCDC 1987121'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_AlHo137_a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note
RESPONSE: Likely affected by beamstop
;
_vrf_PLAT911_AlHo137_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         41 Report
RESPONSE: Likely affected by beamstop
;
_vrf_PLAT913_AlHo137_a           
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         10 Note
RESPONSE: Likely affected by beamstop
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        TMSN3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Al N Si'
_chemical_formula_sum            'C32 H58 Al N Si'
_chemical_formula_weight         511.86

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      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                   9.601(2)
_cell_length_b                   12.750(3)
_cell_length_c                   13.314(2)
_cell_angle_alpha                97.397(6)
_cell_angle_beta                 93.793(15)
_cell_angle_gamma                94.404(7)
_cell_volume                     1606.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.47


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 0.00 -1.00 0.2020
-2.00 0.00 1.00 0.2030
2.00 -1.00 2.00 0.2260
-2.00 1.00 -2.00 0.2260
-1.00 0.00 1.00 0.2100
2.00 -1.00 1.00 0.2140
-1.00 1.00 -2.00 0.2420
-2.00 1.00 0.00 0.2210
2.00 -1.00 0.00 0.2080
1.00 -1.00 1.00 0.2070
-1.00 1.00 -1.00 0.2310
-2.00 1.00 1.00 0.2330
2.00 -2.00 1.00 0.2000
1.00 0.00 -2.00 0.1870
-1.00 0.00 2.00 0.2200
-1.00 1.00 0.00 0.2270
-1.00 2.00 -2.00 0.2200
1.00 -1.00 0.00 0.2200
1.00 -2.00 2.00 0.1900
-1.00 2.00 0.00 0.2470
1.00 -2.00 0.00 0.2080
1.00 2.00 -1.00 0.1900
-1.00 -2.00 1.00 0.1380
1.00 2.00 2.00 0.2530
-1.00 -2.00 -2.00 0.2130

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            35809
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6282
_reflns_number_gt                5869
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+0.8081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6282
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_1 C 0.17857(12) 0.13612(9) 0.80205(9) 0.0154(2) Uani 1 1 d . . . . .
H1_1 H 0.077555 0.117330 0.778686 0.019 Uiso 1 1 calc R U . . .
C2_1 C 0.29312(12) 0.08546(9) 0.75291(9) 0.0152(2) Uani 1 1 d . . . . .
C3_1 C 0.41099(12) 0.10170(9) 0.83024(9) 0.0156(2) Uani 1 1 d . . . . .
C4_1 C 0.36522(12) 0.15882(9) 0.91728(9) 0.0169(2) Uani 1 1 d . . . . .
H4_1 H 0.422111 0.180386 0.978693 0.020 Uiso 1 1 calc R U . . .
C5_1 C 0.22447(12) 0.18012(9) 0.90211(9) 0.0161(2) Uani 1 1 d . . . . .
C6_1 C 0.25355(13) -0.00259(9) 0.66190(9) 0.0175(2) Uani 1 1 d . . . . .
C7_1 C 0.36359(14) -0.01517(10) 0.58396(10) 0.0222(3) Uani 1 1 d . . . . .
H7A_1 H 0.328643 -0.070827 0.528305 0.033 Uiso 1 1 calc R U . . .
H7B_1 H 0.450418 -0.034814 0.616770 0.033 Uiso 1 1 calc R U . . .
H7C_1 H 0.382108 0.052070 0.556960 0.033 Uiso 1 1 calc R U . . .
C8_1 C 0.22059(14) -0.10779(10) 0.70446(11) 0.0244(3) Uani 1 1 d . . . . .
H8A_1 H 0.190182 -0.164120 0.648317 0.037 Uiso 1 1 calc R U . . .
H8B_1 H 0.145775 -0.099580 0.750759 0.037 Uiso 1 1 calc R U . . .
H8C_1 H 0.304834 -0.126578 0.741351 0.037 Uiso 1 1 calc R U . . .
C9_1 C 0.11904(13) 0.01926(10) 0.60208(10) 0.0217(3) Uani 1 1 d . . . . .
H9A_1 H 0.130760 0.090086 0.581031 0.033 Uiso 1 1 calc R U . . .
H9B_1 H 0.040386 0.015748 0.645188 0.033 Uiso 1 1 calc R U . . .
H9C_1 H 0.100106 -0.034089 0.541840 0.033 Uiso 1 1 calc R U . . .
C10_1 C 0.56210(12) 0.06884(10) 0.82649(9) 0.0187(2) Uani 1 1 d . . . . .
C11_1 C 0.63989(13) 0.11855(11) 0.74469(10) 0.0248(3) Uani 1 1 d . . . . .
H11A_1 H 0.588107 0.097389 0.678329 0.037 Uiso 1 1 calc R U . . .
H11B_1 H 0.734015 0.093920 0.742792 0.037 Uiso 1 1 calc R U . . .
H11C_1 H 0.647194 0.196067 0.760730 0.037 Uiso 1 1 calc R U . . .
C12_1 C 0.56611(14) -0.05260(10) 0.80917(10) 0.0235(3) Uani 1 1 d . . . . .
H12A_1 H 0.522019 -0.080725 0.741593 0.035 Uiso 1 1 calc R U . . .
H12B_1 H 0.515204 -0.084078 0.860922 0.035 Uiso 1 1 calc R U . . .
H12C_1 H 0.663663 -0.070303 0.813956 0.035 Uiso 1 1 calc R U . . .
C14_1 C 0.13674(13) 0.23620(10) 0.97988(9) 0.0187(2) Uani 1 1 d . . . . .
C15_1 C 0.07236(14) 0.15302(11) 1.04091(10) 0.0262(3) Uani 1 1 d . . . . .
H15A_1 H 0.011912 0.099482 0.995066 0.039 Uiso 1 1 calc R U . . .
H15B_1 H 0.016734 0.187735 1.092555 0.039 Uiso 1 1 calc R U . . .
H15C_1 H 0.147324 0.118721 1.074098 0.039 Uiso 1 1 calc R U . . .
C16_1 C 0.22753(16) 0.32137(13) 1.05209(12) 0.0376(4) Uani 1 1 d . . . . .
H16A_1 H 0.274129 0.371761 1.012775 0.056 Uiso 1 1 calc R U . . .
H16B_1 H 0.298254 0.287821 1.090485 0.056 Uiso 1 1 calc R U . . .
H16C_1 H 0.168372 0.359122 1.099290 0.056 Uiso 1 1 calc R U . . .
C17_1 C 0.01770(15) 0.28789(11) 0.92828(11) 0.0290(3) Uani 1 1 d . . . . .
H17A_1 H 0.057063 0.340742 0.888282 0.044 Uiso 1 1 calc R U . . .
H17B_1 H -0.037628 0.322659 0.980089 0.044 Uiso 1 1 calc R U . . .
H17C_1 H -0.042584 0.233383 0.883413 0.044 Uiso 1 1 calc R U . . .
C13_1 C 0.64707(13) 0.10644(11) 0.92896(10) 0.0250(3) Uani 1 1 d . . . . .
H13A_1 H 0.743072 0.085977 0.924885 0.037 Uiso 1 1 calc R U . . .
H13B_1 H 0.603178 0.073384 0.982849 0.037 Uiso 1 1 calc R U . . .
H13C_1 H 0.648920 0.183821 0.944242 0.037 Uiso 1 1 calc R U . . .
Al1_2 Al 0.30828(3) 0.25181(3) 0.74063(3) 0.01389(9) Uani 1 1 d . . . . .
C2_2 C 0.32196(12) 0.46371(9) 0.79849(9) 0.0152(2) Uani 1 1 d . . . . .
C3_2 C 0.18128(12) 0.44635(9) 0.73992(9) 0.0157(2) Uani 1 1 d . . . . .
C4_2 C 0.14872(12) 0.37234(9) 0.65702(9) 0.0158(2) Uani 1 1 d . . . . .
C1_2 C 0.40036(12) 0.38238(9) 0.81469(9) 0.0150(2) Uani 1 1 d . . . . .
N1_2 N 0.24064(10) 0.29408(8) 0.62206(7) 0.0159(2) Uani 1 1 d . . . . .
C1_3 C 0.54370(12) 0.39886(10) 0.87210(9) 0.0184(2) Uani 1 1 d . . . . .
H1A_3 H 0.561760 0.333965 0.902696 0.022 Uiso 1 1 calc R U . . .
H1AB_3 H 0.543569 0.457946 0.928161 0.022 Uiso 1 1 calc R U . . .
C2_3 C 0.66268(13) 0.42386(11) 0.80552(10) 0.0242(3) Uani 1 1 d . . . . .
H2A_3 H 0.655600 0.370987 0.744675 0.036 Uiso 1 1 calc R U . . .
H2B_3 H 0.752988 0.421915 0.843819 0.036 Uiso 1 1 calc R U . . .
H2C_3 H 0.655621 0.494669 0.785445 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.37253(14) 0.57937(9) 0.83508(10) 0.0206(3) Uani 1 1 d . . . . .
H3A_3 H 0.450055 0.582549 0.888542 0.025 Uiso 1 1 calc R U . . .
H3AB_3 H 0.295040 0.616090 0.865384 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.42331(15) 0.63676(10) 0.74834(11) 0.0271(3) Uani 1 1 d . . . . .
H4A_3 H 0.504460 0.603793 0.721438 0.041 Uiso 1 1 calc R U . . .
H4B_3 H 0.450140 0.711635 0.773865 0.041 Uiso 1 1 calc R U . . .
H4C_3 H 0.347832 0.631585 0.694197 0.041 Uiso 1 1 calc R U . . .
C5_3 C 0.06804(13) 0.51626(10) 0.77836(10) 0.0204(3) Uani 1 1 d . . . . .
H5A_3 H 0.087518 0.536649 0.852540 0.024 Uiso 1 1 calc R U . . .
H5AB_3 H -0.023381 0.473317 0.767242 0.024 Uiso 1 1 calc R U . . .
C6_3 C 0.05469(15) 0.61779(11) 0.72902(11) 0.0265(3) Uani 1 1 d . . . . .
H6A_3 H 0.053033 0.600605 0.655036 0.040 Uiso 1 1 calc R U . . .
H6B_3 H 0.134807 0.669093 0.753492 0.040 Uiso 1 1 calc R U . . .
H6C_3 H -0.032283 0.648470 0.747046 0.040 Uiso 1 1 calc R U . . .
C7_3 C 0.00742(13) 0.36168(10) 0.59598(10) 0.0220(3) Uani 1 1 d . . . . .
H7A_3 H 0.022541 0.349745 0.522693 0.026 Uiso 1 1 calc R U . . .
H7AB_3 H -0.037111 0.429085 0.609346 0.026 Uiso 1 1 calc R U . . .
C8_3 C -0.09185(13) 0.27106(11) 0.62113(11) 0.0278(3) Uani 1 1 d . . . . .
H8A_3 H -0.180262 0.267430 0.579092 0.042 Uiso 1 1 calc R U . . .
H8B_3 H -0.110124 0.283647 0.693054 0.042 Uiso 1 1 calc R U . . .
H8C_3 H -0.048918 0.203901 0.607417 0.042 Uiso 1 1 calc R U . . .
Si1_4 Si 0.30889(3) 0.30105(3) 0.50562(2) 0.01710(9) Uani 1 1 d . . . . .
C2_4 C 0.49797(13) 0.27554(10) 0.51792(10) 0.0235(3) Uani 1 1 d . . . . .
H2A_4 H 0.534127 0.267089 0.450477 0.035 Uiso 1 1 calc R U . . .
H2B_4 H 0.507821 0.210600 0.548965 0.035 Uiso 1 1 calc R U . . .
H2C_4 H 0.551120 0.335556 0.560760 0.035 Uiso 1 1 calc R U . . .
C3_4 C 0.29856(14) 0.43778(10) 0.47072(10) 0.0248(3) Uani 1 1 d . . . . .
H3A_4 H 0.346947 0.443979 0.408934 0.037 Uiso 1 1 calc R U . . .
H3B_4 H 0.343223 0.489864 0.526313 0.037 Uiso 1 1 calc R U . . .
H3C_4 H 0.200107 0.451186 0.458619 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.21851(16) 0.20304(11) 0.39991(10) 0.0292(3) Uani 1 1 d . . . . .
H1A_4 H 0.255911 0.215907 0.335452 0.044 Uiso 1 1 calc R U . . .
H1B_4 H 0.117683 0.211130 0.396191 0.044 Uiso 1 1 calc R U . . .
H1C_4 H 0.234684 0.130836 0.412833 0.044 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
C1_1 C5_1 1.4055(17) . ?
C1_1 C2_1 1.4663(16) . ?
C1_1 Al1_2 2.1351(12) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.4624(16) . ?
C2_1 C6_1 1.5479(16) . ?
C2_1 Al1_2 2.1428(13) . ?
C3_1 C4_1 1.4020(17) . ?
C3_1 C10_1 1.5428(16) . ?
C4_1 C5_1 1.4053(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C14_1 1.5199(16) . ?
C6_1 C7_1 1.5319(18) . ?
C6_1 C9_1 1.5349(17) . ?
C6_1 C8_1 1.5409(17) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C11_1 1.5357(18) . ?
C10_1 C12_1 1.5398(17) . ?
C10_1 C13_1 1.5431(17) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C14_1 C16_1 1.5291(18) . ?
C14_1 C17_1 1.5301(18) . ?
C14_1 C15_1 1.5345(17) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
Al1_2 N1_2 1.8280(11) . ?
Al1_2 C1_2 1.9395(12) . ?
C2_2 C1_2 1.3581(17) . ?
C2_2 C3_2 1.5005(16) . ?
C2_2 C3_3 1.5237(16) . ?
C3_2 C4_2 1.3592(17) . ?
C3_2 C5_3 1.5308(16) . ?
C4_2 N1_2 1.4356(15) . ?
C4_2 C7_3 1.5221(16) . ?
C1_2 C1_3 1.5157(16) . ?
N1_2 Si1_4 1.7325(11) . ?
C1_3 C2_3 1.5307(18) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 C4_3 1.5310(18) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 C6_3 1.5352(18) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5AB_3 0.9900 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 C8_3 1.5259(19) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7AB_3 0.9900 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
Si1_4 C2_4 1.8690(14) . ?
Si1_4 C3_4 1.8692(14) . ?
Si1_4 C1_4 1.8747(14) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 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
C5_1 C1_1 C2_1 109.70(10) . . ?
C5_1 C1_1 Al1_2 91.84(7) . . ?
C2_1 C1_1 Al1_2 70.24(7) . . ?
C5_1 C1_1 H1_1 123.1 . . ?
C2_1 C1_1 H1_1 123.1 . . ?
Al1_2 C1_1 H1_1 123.1 . . ?
C3_1 C2_1 C1_1 104.94(10) . . ?
C3_1 C2_1 C6_1 131.79(10) . . ?
C1_1 C2_1 C6_1 117.63(10) . . ?
C3_1 C2_1 Al1_2 90.46(7) . . ?
C1_1 C2_1 Al1_2 69.67(6) . . ?
C6_1 C2_1 Al1_2 123.88(8) . . ?
C4_1 C3_1 C2_1 107.19(10) . . ?
C4_1 C3_1 C10_1 121.84(10) . . ?
C2_1 C3_1 C10_1 130.95(11) . . ?
C3_1 C4_1 C5_1 111.38(11) . . ?
C3_1 C4_1 H4_1 124.3 . . ?
C5_1 C4_1 H4_1 124.3 . . ?
C4_1 C5_1 C1_1 106.78(10) . . ?
C4_1 C5_1 C14_1 126.77(11) . . ?
C1_1 C5_1 C14_1 126.41(11) . . ?
C7_1 C6_1 C9_1 105.62(10) . . ?
C7_1 C6_1 C8_1 110.61(10) . . ?
C9_1 C6_1 C8_1 106.42(10) . . ?
C7_1 C6_1 C2_1 115.10(10) . . ?
C9_1 C6_1 C2_1 110.81(10) . . ?
C8_1 C6_1 C2_1 107.94(10) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_1 C8_1 H8A_1 109.5 . . ?
C6_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C6_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C11_1 C10_1 C12_1 109.74(10) . . ?
C11_1 C10_1 C3_1 111.75(10) . . ?
C12_1 C10_1 C3_1 112.00(10) . . ?
C11_1 C10_1 C13_1 107.00(11) . . ?
C12_1 C10_1 C13_1 105.49(10) . . ?
C3_1 C10_1 C13_1 110.55(10) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C5_1 C14_1 C16_1 110.68(10) . . ?
C5_1 C14_1 C17_1 111.26(10) . . ?
C16_1 C14_1 C17_1 109.03(12) . . ?
C5_1 C14_1 C15_1 108.07(10) . . ?
C16_1 C14_1 C15_1 109.33(11) . . ?
C17_1 C14_1 C15_1 108.42(11) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
N1_2 Al1_2 C1_2 102.75(5) . . ?
N1_2 Al1_2 C1_1 116.65(5) . . ?
C1_2 Al1_2 C1_1 126.20(5) . . ?
N1_2 Al1_2 C2_1 118.30(5) . . ?
C1_2 Al1_2 C2_1 138.28(5) . . ?
C1_1 Al1_2 C2_1 40.09(4) . . ?
C1_2 C2_2 C3_2 122.33(10) . . ?
C1_2 C2_2 C3_3 122.52(11) . . ?
C3_2 C2_2 C3_3 115.12(10) . . ?
C4_2 C3_2 C2_2 124.25(10) . . ?
C4_2 C3_2 C5_3 118.83(11) . . ?
C2_2 C3_2 C5_3 116.91(10) . . ?
C3_2 C4_2 N1_2 123.46(10) . . ?
C3_2 C4_2 C7_3 122.58(11) . . ?
N1_2 C4_2 C7_3 113.89(10) . . ?
C2_2 C1_2 C1_3 122.92(11) . . ?
C2_2 C1_2 Al1_2 108.84(9) . . ?
C1_3 C1_2 Al1_2 127.88(9) . . ?
C4_2 N1_2 Si1_4 118.12(8) . . ?
C4_2 N1_2 Al1_2 102.34(7) . . ?
Si1_4 N1_2 Al1_2 133.36(6) . . ?
C1_2 C1_3 C2_3 113.49(10) . . ?
C1_2 C1_3 H1A_3 108.9 . . ?
C2_3 C1_3 H1A_3 108.9 . . ?
C1_2 C1_3 H1AB_3 108.9 . . ?
C2_3 C1_3 H1AB_3 108.9 . . ?
H1A_3 C1_3 H1AB_3 107.7 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C2_2 C3_3 C4_3 111.78(10) . . ?
C2_2 C3_3 H3A_3 109.3 . . ?
C4_3 C3_3 H3A_3 109.3 . . ?
C2_2 C3_3 H3AB_3 109.3 . . ?
C4_3 C3_3 H3AB_3 109.3 . . ?
H3A_3 C3_3 H3AB_3 107.9 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_2 C5_3 C6_3 115.75(10) . . ?
C3_2 C5_3 H5A_3 108.3 . . ?
C6_3 C5_3 H5A_3 108.3 . . ?
C3_2 C5_3 H5AB_3 108.3 . . ?
C6_3 C5_3 H5AB_3 108.3 . . ?
H5A_3 C5_3 H5AB_3 107.4 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_2 C7_3 C8_3 113.09(11) . . ?
C4_2 C7_3 H7A_3 109.0 . . ?
C8_3 C7_3 H7A_3 109.0 . . ?
C4_2 C7_3 H7AB_3 109.0 . . ?
C8_3 C7_3 H7AB_3 109.0 . . ?
H7A_3 C7_3 H7AB_3 107.8 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N1_2 Si1_4 C2_4 108.41(6) . . ?
N1_2 Si1_4 C3_4 109.60(6) . . ?
C2_4 Si1_4 C3_4 107.80(6) . . ?
N1_2 Si1_4 C1_4 113.78(6) . . ?
C2_4 Si1_4 C1_4 108.31(7) . . ?
C3_4 Si1_4 C1_4 108.76(7) . . ?
Si1_4 C2_4 H2A_4 109.5 . . ?
Si1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
Si1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
Si1_4 C3_4 H3A_4 109.5 . . ?
Si1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
Si1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
Si1_4 C1_4 H1A_4 109.5 . . ?
Si1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
Si1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 0.14(13) . . . . ?
Al1_2 C1_1 C2_1 C3_1 84.84(8) . . . . ?
C5_1 C1_1 C2_1 C6_1 156.80(10) . . . . ?
Al1_2 C1_1 C2_1 C6_1 -118.50(10) . . . . ?
C5_1 C1_1 C2_1 Al1_2 -84.70(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.41(12) . . . . ?
C6_1 C2_1 C3_1 C4_1 -152.32(12) . . . . ?
Al1_2 C2_1 C3_1 C4_1 68.65(9) . . . . ?
C1_1 C2_1 C3_1 C10_1 -179.26(11) . . . . ?
C6_1 C2_1 C3_1 C10_1 28.8(2) . . . . ?
Al1_2 C2_1 C3_1 C10_1 -110.20(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.55(13) . . . . ?
C10_1 C3_1 C4_1 C5_1 179.53(10) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.46(14) . . . . ?
C3_1 C4_1 C5_1 C14_1 177.43(11) . . . . ?
C2_1 C1_1 C5_1 C4_1 0.18(13) . . . . ?
Al1_2 C1_1 C5_1 C4_1 -69.46(9) . . . . ?
C2_1 C1_1 C5_1 C14_1 -177.72(11) . . . . ?
Al1_2 C1_1 C5_1 C14_1 112.63(11) . . . . ?
C3_1 C2_1 C6_1 C7_1 -58.99(17) . . . . ?
C1_1 C2_1 C6_1 C7_1 151.90(11) . . . . ?
Al1_2 C2_1 C6_1 C7_1 68.84(13) . . . . ?
C3_1 C2_1 C6_1 C9_1 -178.75(12) . . . . ?
C1_1 C2_1 C6_1 C9_1 32.14(14) . . . . ?
Al1_2 C2_1 C6_1 C9_1 -50.92(13) . . . . ?
C3_1 C2_1 C6_1 C8_1 65.08(16) . . . . ?
C1_1 C2_1 C6_1 C8_1 -84.02(12) . . . . ?
Al1_2 C2_1 C6_1 C8_1 -167.08(8) . . . . ?
C4_1 C3_1 C10_1 C11_1 -118.46(12) . . . . ?
C2_1 C3_1 C10_1 C11_1 60.25(16) . . . . ?
C4_1 C3_1 C10_1 C12_1 117.94(12) . . . . ?
C2_1 C3_1 C10_1 C12_1 -63.35(16) . . . . ?
C4_1 C3_1 C10_1 C13_1 0.61(16) . . . . ?
C2_1 C3_1 C10_1 C13_1 179.32(12) . . . . ?
C4_1 C5_1 C14_1 C16_1 33.39(17) . . . . ?
C1_1 C5_1 C14_1 C16_1 -149.11(13) . . . . ?
C4_1 C5_1 C14_1 C17_1 154.78(12) . . . . ?
C1_1 C5_1 C14_1 C17_1 -27.72(17) . . . . ?
C4_1 C5_1 C14_1 C15_1 -86.30(14) . . . . ?
C1_1 C5_1 C14_1 C15_1 91.20(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 -37.07(17) . . . . ?
C3_3 C2_2 C3_2 C4_2 140.82(12) . . . . ?
C1_2 C2_2 C3_2 C5_3 141.95(11) . . . . ?
C3_3 C2_2 C3_2 C5_3 -40.15(14) . . . . ?
C2_2 C3_2 C4_2 N1_2 6.99(18) . . . . ?
C5_3 C3_2 C4_2 N1_2 -172.02(10) . . . . ?
C2_2 C3_2 C4_2 C7_3 -176.25(11) . . . . ?
C5_3 C3_2 C4_2 C7_3 4.74(17) . . . . ?
C3_2 C2_2 C1_2 C1_3 178.90(10) . . . . ?
C3_3 C2_2 C1_2 C1_3 1.16(18) . . . . ?
C3_2 C2_2 C1_2 Al1_2 5.30(14) . . . . ?
C3_3 C2_2 C1_2 Al1_2 -172.44(9) . . . . ?
C3_2 C4_2 N1_2 Si1_4 -113.84(11) . . . . ?
C7_3 C4_2 N1_2 Si1_4 69.15(12) . . . . ?
C3_2 C4_2 N1_2 Al1_2 42.20(13) . . . . ?
C7_3 C4_2 N1_2 Al1_2 -134.81(9) . . . . ?
C1_2 Al1_2 N1_2 C4_2 -60.16(8) . . . . ?
C1_1 Al1_2 N1_2 C4_2 82.13(8) . . . . ?
C2_1 Al1_2 N1_2 C4_2 127.55(7) . . . . ?
C1_2 Al1_2 N1_2 Si1_4 90.32(8) . . . . ?
C1_1 Al1_2 N1_2 Si1_4 -127.39(8) . . . . ?
C2_1 Al1_2 N1_2 Si1_4 -81.97(9) . . . . ?
C2_2 C1_2 C1_3 C2_3 -85.02(14) . . . . ?
Al1_2 C1_2 C1_3 C2_3 87.30(13) . . . . ?
C1_2 C2_2 C3_3 C4_3 102.55(14) . . . . ?
C3_2 C2_2 C3_3 C4_3 -75.35(13) . . . . ?
C4_2 C3_2 C5_3 C6_3 -87.09(14) . . . . ?
C2_2 C3_2 C5_3 C6_3 93.83(13) . . . . ?
C3_2 C4_2 C7_3 C8_3 -100.67(14) . . . . ?
N1_2 C4_2 C7_3 C8_3 76.37(14) . . . . ?
C4_2 N1_2 Si1_4 C2_4 137.67(9) . . . . ?
Al1_2 N1_2 Si1_4 C2_4 -9.25(10) . . . . ?
C4_2 N1_2 Si1_4 C3_4 20.25(10) . . . . ?
Al1_2 N1_2 Si1_4 C3_4 -126.68(8) . . . . ?
C4_2 N1_2 Si1_4 C1_4 -101.76(10) . . . . ?
Al1_2 N1_2 Si1_4 C1_4 111.32(9) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.039


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ReDr024_a
_database_code_depnum_ccdc_archive 'CCDC 1987120'
loop_
_audit_author_name
_audit_author_address
'Regina Drescher'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_ReDr024_a           
;
PROBLEM: Short Intra H...H Contact  H22B_1   ..H24A_1   .       1.97 Ang.
RESPONSE: Short inramolecular interaction between two ethyl-groups protons, due to rotation around the CH2-bridge
;
_vrf_PLAT910_ReDr024_a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: Likely affected by beamstop
;
_vrf_PLAT911_ReDr024_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Likely affected by beamstop
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Terhphenylazid
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H62 Al N3'
_chemical_formula_sum            'C47 H62 Al N3'
_chemical_formula_weight         695.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0659 0.0526 '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                   19.5714(5)
_cell_length_b                   14.2192(3)
_cell_length_c                   14.8360(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3970(10)
_cell_angle_gamma                90
_cell_volume                     4103.00(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.72


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0710
-1.00 -1.00 1.00 0.0800
1.00 1.00 -1.00 0.0780
-1.00 0.00 0.00 0.0590
1.00 0.00 0.00 0.0390
0.00 1.00 0.00 0.1010
0.00 -1.00 0.00 0.0810
0.00 -1.00 -1.00 0.0840
0.00 1.00 1.00 0.0730
1.00 1.00 1.00 0.0590
-1.00 -1.00 -1.00 0.0930
1.00 0.00 1.00 0.0570
-1.00 0.00 -1.00 0.1330
1.00 1.00 0.00 0.0820

_exptl_absorpt_process_details   'SadAbs - (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            86470
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8083
_reflns_number_gt                7641
_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 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
One of the Phenylgroups and two of the tertbutylgroups are disordered, thats why the
displacement parameters of atoms C1 > C6 of the residues 4 and 14, as well as the
atoms C1 > C4 of the residues 5 and 15, 6 and 16 were 
restrained to the same value with similarity restraint SIMU.
The distances between all atoms of the residues 4 and 14 were restrained during refinement to 
the same value.
The Uii displacement parameters of atoms C1 > C6 of the residues 4 and 14, as well as the atoms 
C1 > C4 of the residues 5 and 15, 6 and 16 were restrained with ISOR 
keyword to approximate isotropic behavior.





;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.2125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8083
_refine_ls_number_parameters     601
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.000
_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
Al1_1 Al 0.23522(6) 0.52663(8) 0.37710(8) 0.0159(3) Uani 1 1 d . . . . .
N1_1 N 0.21033(15) 0.4555(2) 0.2713(2) 0.0143(6) Uani 1 1 d . . . . .
C1_1 C 0.14853(19) 0.5922(3) 0.3799(3) 0.0167(8) Uani 1 1 d . . . . .
C2_1 C 0.09225(19) 0.5428(3) 0.3462(2) 0.0158(8) Uani 1 1 d . . . . .
N2_1 N 0.24030(16) 0.4421(2) 0.1953(2) 0.0162(7) Uani 1 1 d . . . . .
C3_1 C 0.09383(19) 0.4442(3) 0.3109(2) 0.0147(7) Uani 1 1 d . . . . .
N3_1 N 0.29738(16) 0.4853(2) 0.1941(2) 0.0167(7) Uani 1 1 d . . . . .
C4_1 C 0.14670(19) 0.4065(3) 0.2712(2) 0.0163(8) Uani 1 1 d . . . . .
C5_1 C 0.3394(2) 0.5039(4) 0.4189(3) 0.0309(11) Uani 1 1 d . . . . .
H5_1 H 0.364315 0.481115 0.372070 0.037 Uiso 1 1 calc R U . . .
C6_1 C 0.3023(2) 0.4458(3) 0.4771(3) 0.0246(9) Uani 1 1 d . . . . .
C7_1 C 0.2747(2) 0.5105(3) 0.5401(3) 0.0201(8) Uani 1 1 d . . . . .
C8_1 C 0.2943(2) 0.6016(3) 0.5170(3) 0.0240(9) Uani 1 1 d . . . . .
H8_1 H 0.283070 0.657220 0.547605 0.029 Uiso 1 1 calc R U . . .
C9_1 C 0.3330(2) 0.5996(4) 0.4421(3) 0.0325(11) Uani 1 1 d . . . . .
C14_1 C 0.2301(2) 0.4956(3) 0.6193(3) 0.0253(9) Uani 1 1 d . . . . .
C15_1 C 0.2618(2) 0.4219(4) 0.6883(3) 0.0336(11) Uani 1 1 d . . . . .
H15A_1 H 0.234023 0.418006 0.739220 0.050 Uiso 1 1 calc R U . . .
H15B_1 H 0.308810 0.440588 0.710783 0.050 Uiso 1 1 calc R U . . .
H15C_1 H 0.262585 0.360386 0.658661 0.050 Uiso 1 1 calc R U . . .
C16_1 C 0.2252(3) 0.5875(4) 0.6715(4) 0.0464(14) Uani 1 1 d . . . . .
H16A_1 H 0.197813 0.577292 0.722097 0.070 Uiso 1 1 calc R U . . .
H16B_1 H 0.203102 0.635597 0.630870 0.070 Uiso 1 1 calc R U . . .
H16C_1 H 0.271425 0.608476 0.695108 0.070 Uiso 1 1 calc R U . . .
C17_1 C 0.1563(2) 0.4660(5) 0.5840(3) 0.0450(14) Uani 1 1 d . . . . .
H17A_1 H 0.129897 0.455681 0.635501 0.067 Uiso 1 1 calc R U . . .
H17B_1 H 0.157614 0.407709 0.549014 0.067 Uiso 1 1 calc R U . . .
H17C_1 H 0.134515 0.515729 0.545149 0.067 Uiso 1 1 calc R U . . .
C22_1 C 0.1438(2) 0.6934(3) 0.4120(3) 0.0216(8) Uani 1 1 d . . . . .
H22A_1 H 0.185145 0.708080 0.454394 0.026 Uiso 1 1 calc R U . . .
H22B_1 H 0.103173 0.699780 0.445679 0.026 Uiso 1 1 calc R U . . .
C23_1 C 0.1382(2) 0.7645(3) 0.3343(3) 0.0291(10) Uani 1 1 d . . . . .
H23A_1 H 0.137247 0.828328 0.359066 0.044 Uiso 1 1 calc R U . . .
H23B_1 H 0.095772 0.752961 0.294136 0.044 Uiso 1 1 calc R U . . .
H23C_1 H 0.177837 0.757826 0.299930 0.044 Uiso 1 1 calc R U . . .
C24_1 C 0.0200(2) 0.5849(3) 0.3410(3) 0.0216(8) Uani 1 1 d . . . . .
H24A_1 H 0.022182 0.645758 0.373700 0.026 Uiso 1 1 calc R U . . .
H24B_1 H -0.009957 0.542192 0.371771 0.026 Uiso 1 1 calc R U . . .
C25_1 C -0.0120(2) 0.6008(3) 0.2427(3) 0.0264(9) Uani 1 1 d . . . . .
H25A_1 H -0.059469 0.622932 0.242647 0.040 Uiso 1 1 calc R U . . .
H25B_1 H -0.011865 0.541508 0.209014 0.040 Uiso 1 1 calc R U . . .
H25C_1 H 0.014796 0.647980 0.213809 0.040 Uiso 1 1 calc R U . . .
C26_1 C 0.0303(2) 0.3831(3) 0.3196(3) 0.0199(8) Uani 1 1 d . . . . .
H26A_1 H -0.011435 0.418709 0.296412 0.024 Uiso 1 1 calc R U . . .
H26B_1 H 0.032554 0.326229 0.281601 0.024 Uiso 1 1 calc R U . . .
C27_1 C 0.0247(2) 0.3533(3) 0.4177(3) 0.0291(10) Uani 1 1 d . . . . .
H27A_1 H -0.017924 0.317737 0.420358 0.044 Uiso 1 1 calc R U . . .
H27B_1 H 0.024215 0.409369 0.456066 0.044 Uiso 1 1 calc R U . . .
H27C_1 H 0.064134 0.313804 0.439403 0.044 Uiso 1 1 calc R U . . .
C28_1 C 0.1441(2) 0.3103(3) 0.2268(3) 0.0226(9) Uani 1 1 d . . . . .
H28A_1 H 0.123515 0.264951 0.266630 0.027 Uiso 1 1 calc R U . . .
H28B_1 H 0.191617 0.289279 0.220936 0.027 Uiso 1 1 calc R U . . .
C29_1 C 0.1027(3) 0.3088(3) 0.1331(3) 0.0326(11) Uani 1 1 d . . . . .
H29A_1 H 0.103609 0.245272 0.107643 0.049 Uiso 1 1 calc R U . . .
H29B_1 H 0.122918 0.353160 0.093084 0.049 Uiso 1 1 calc R U . . .
H29C_1 H 0.055042 0.326936 0.138658 0.049 Uiso 1 1 calc R U . . .
C1_2 C 0.3196(2) 0.4793(3) 0.1059(3) 0.0187(8) Uani 1 1 d . . . . .
C2_2 C 0.3890(2) 0.4577(3) 0.0980(3) 0.0218(8) Uani 1 1 d . . . . .
C3_2 C 0.4113(2) 0.4495(4) 0.0124(3) 0.0340(11) Uani 1 1 d . . . . .
H3_2 H 0.458085 0.435129 0.006898 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.3655(3) 0.4625(5) -0.0648(3) 0.0530(17) Uani 1 1 d . . . . .
H4_2 H 0.380286 0.453067 -0.122986 0.064 Uiso 1 1 calc R U . . .
C6_2 C 0.2745(2) 0.4986(3) 0.0271(3) 0.0264(9) Uani 1 1 d . . . . .
C5_2 C 0.2986(3) 0.4889(5) -0.0576(3) 0.0468(15) Uani 1 1 d . . . . .
H5_2 H 0.268354 0.500752 -0.111022 0.056 Uiso 1 1 calc R U . . .
C1_3 C 0.2038(2) 0.5365(3) 0.0306(3) 0.0229(9) Uani 1 1 d . . . . .
C2_3 C 0.1918(2) 0.6122(3) 0.0873(3) 0.0228(9) Uani 1 1 d . . . . .
H2_3 H 0.229009 0.638122 0.126010 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.1265(2) 0.6497(3) 0.0875(3) 0.0243(9) Uani 1 1 d . . . . .
H3_3 H 0.119325 0.701087 0.126205 0.029 Uiso 1 1 calc R U . . .
C4_3 C 0.0712(2) 0.6124(3) 0.0311(3) 0.0253(9) Uani 1 1 d . . . . .
H4_3 H 0.026364 0.637681 0.031719 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.0827(2) 0.5380(3) -0.0260(3) 0.0288(10) Uani 1 1 d . . . . .
H5_3 H 0.045464 0.512210 -0.064807 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.1484(2) 0.5010(3) -0.0265(3) 0.0271(9) Uani 1 1 d . . . . .
H6_3 H 0.155704 0.450670 -0.066518 0.033 Uiso 1 1 calc R U . . .
C1_4 C 0.4413(5) 0.4528(5) 0.1765(7) 0.0276(11) Uani 0.689(4) 1 d D U P A 1
C2_4 C 0.4777(3) 0.5339(5) 0.2050(5) 0.0343(12) Uani 0.689(4) 1 d D U P A 1
H2_4 H 0.466133 0.591843 0.175207 0.041 Uiso 0.689(4) 1 calc R U P A 1
C3_4 C 0.5304(4) 0.5320(6) 0.2756(5) 0.0401(12) Uani 0.689(4) 1 d D U P A 1
H3_4 H 0.554175 0.587998 0.294722 0.048 Uiso 0.689(4) 1 calc R U P A 1
C4_4 C 0.5478(4) 0.4469(5) 0.3178(5) 0.0395(12) Uani 0.689(4) 1 d D U P A 1
H4_4 H 0.584081 0.444609 0.366013 0.047 Uiso 0.689(4) 1 calc R U P A 1
C5_4 C 0.5128(4) 0.3650(6) 0.2904(5) 0.0410(12) Uani 0.689(4) 1 d D U P A 1
H5_4 H 0.524932 0.306641 0.318881 0.049 Uiso 0.689(4) 1 calc R U P A 1
C6_4 C 0.4592(4) 0.3705(5) 0.2201(5) 0.0375(11) Uani 0.689(4) 1 d D U P A 1
H6_4 H 0.434463 0.314898 0.201944 0.045 Uiso 0.689(4) 1 calc R U P A 1
C1_14 C 0.4408(10) 0.4287(13) 0.1811(16) 0.0313(14) Uani 0.311(4) 1 d D U P A 2
C2_14 C 0.5044(7) 0.4736(12) 0.1958(10) 0.0364(12) Uani 0.311(4) 1 d D U P A 2
H2_14 H 0.514688 0.523916 0.157339 0.044 Uiso 0.311(4) 1 calc R U P A 2
C3_14 C 0.5416(8) 0.3684(11) 0.3196(12) 0.0399(16) Uani 0.311(4) 1 d D U P A 2
H3_14 H 0.575292 0.347736 0.366429 0.048 Uiso 0.311(4) 1 calc R U P A 2
C4_14 C 0.4788(7) 0.3220(12) 0.3020(10) 0.0369(16) Uani 0.311(4) 1 d D U P A 2
H4_14 H 0.469992 0.268816 0.337651 0.044 Uiso 0.311(4) 1 calc R U P A 2
C5_14 C 0.4284(9) 0.3511(11) 0.2336(10) 0.0329(14) Uiso 0.311(4) 1 d D U P A 2
H5_14 H 0.386056 0.318064 0.223190 0.039 Uiso 0.311(4) 1 calc R U P A 2
C6_14 C 0.5531(8) 0.4455(12) 0.2664(11) 0.0406(15) Uani 0.311(4) 1 d D U P A 2
H6_14 H 0.594860 0.479751 0.278159 0.049 Uiso 0.311(4) 1 calc R U P A 2
C1_5 C 0.3640(4) 0.6924(6) 0.4041(6) 0.0319(14) Uani 0.689(4) 1 d . U P A 1
C2_5 C 0.4424(3) 0.6836(6) 0.4243(5) 0.0361(15) Uani 0.689(4) 1 d . U P A 1
H2A_5 H 0.464368 0.738484 0.399772 0.054 Uiso 0.689(4) 1 calc R U P A 1
H2B_5 H 0.457867 0.626329 0.395921 0.054 Uiso 0.689(4) 1 calc R U P A 1
H2C_5 H 0.455021 0.680452 0.490006 0.054 Uiso 0.689(4) 1 calc R U P A 1
C3_5 C 0.3400(4) 0.7838(5) 0.4480(6) 0.0406(16) Uani 0.689(4) 1 d . U P A 1
H3A_5 H 0.361712 0.838192 0.422252 0.061 Uiso 0.689(4) 1 calc R U P A 1
H3B_5 H 0.353259 0.781719 0.513655 0.061 Uiso 0.689(4) 1 calc R U P A 1
H3C_5 H 0.289915 0.789354 0.435890 0.061 Uiso 0.689(4) 1 calc R U P A 1
C4_5 C 0.3444(4) 0.6971(6) 0.3009(5) 0.0354(15) Uani 0.689(4) 1 d . U P A 1
H4A_5 H 0.365327 0.752960 0.276643 0.053 Uiso 0.689(4) 1 calc R U P A 1
H4B_5 H 0.294324 0.700687 0.287679 0.053 Uiso 0.689(4) 1 calc R U P A 1
H4C_5 H 0.361246 0.640610 0.272556 0.053 Uiso 0.689(4) 1 calc R U P A 1
C1_15 C 0.3770(10) 0.6605(14) 0.3966(14) 0.032(2) Uani 0.311(4) 1 d . U P A 2
C2_15 C 0.4270(8) 0.6164(12) 0.3327(11) 0.038(2) Uani 0.311(4) 1 d . U P A 2
H2A_15 H 0.460591 0.663708 0.318502 0.057 Uiso 0.311(4) 1 calc R U P A 2
H2B_15 H 0.400581 0.594939 0.276483 0.057 Uiso 0.311(4) 1 calc R U P A 2
H2C_15 H 0.451155 0.562784 0.363226 0.057 Uiso 0.311(4) 1 calc R U P A 2
C3_15 C 0.4204(9) 0.7168(13) 0.4694(12) 0.039(2) Uani 0.311(4) 1 d . U P A 2
H3A_15 H 0.445207 0.766393 0.440752 0.059 Uiso 0.311(4) 1 calc R U P A 2
H3B_15 H 0.453457 0.674910 0.503858 0.059 Uiso 0.311(4) 1 calc R U P A 2
H3C_15 H 0.390400 0.745266 0.510562 0.059 Uiso 0.311(4) 1 calc R U P A 2
C4_15 C 0.3276(9) 0.7278(12) 0.3372(12) 0.035(2) Uani 0.311(4) 1 d . U P A 2
H4A_15 H 0.354751 0.773382 0.306643 0.052 Uiso 0.311(4) 1 calc R U P A 2
H4B_15 H 0.298301 0.761305 0.375966 0.052 Uiso 0.311(4) 1 calc R U P A 2
H4C_15 H 0.298877 0.691055 0.291779 0.052 Uiso 0.311(4) 1 calc R U P A 2
C1_6 C 0.3145(4) 0.3420(6) 0.4717(6) 0.0275(15) Uani 0.689(4) 1 d . U P A 1
C5_6 C 0.3406(5) 0.3146(6) 0.3806(5) 0.0370(17) Uani 0.689(4) 1 d . U P A 1
H5A_6 H 0.346569 0.246228 0.378299 0.056 Uiso 0.689(4) 1 calc R U P A 1
H5B_6 H 0.384685 0.345584 0.375481 0.056 Uiso 0.689(4) 1 calc R U P A 1
H5C_6 H 0.306954 0.334517 0.330309 0.056 Uiso 0.689(4) 1 calc R U P A 1
C3_6 C 0.3721(5) 0.3147(7) 0.5458(7) 0.0328(19) Uani 0.689(4) 1 d . U P A 1
H3A_6 H 0.381947 0.247424 0.541369 0.049 Uiso 0.689(4) 1 calc R U P A 1
H3B_6 H 0.357485 0.328353 0.605530 0.049 Uiso 0.689(4) 1 calc R U P A 1
H3C_6 H 0.413585 0.350974 0.537902 0.049 Uiso 0.689(4) 1 calc R U P A 1
C2_6 C 0.2496(4) 0.2842(6) 0.4794(6) 0.0322(16) Uani 0.689(4) 1 d . U P A 1
H2A_6 H 0.258334 0.218261 0.465330 0.048 Uiso 0.689(4) 1 calc R U P A 1
H2B_6 H 0.212002 0.308393 0.436525 0.048 Uiso 0.689(4) 1 calc R U P A 1
H2C_6 H 0.236919 0.288948 0.541287 0.048 Uiso 0.689(4) 1 calc R U P A 1
C1_16 C 0.3127(9) 0.2881(12) 0.3926(11) 0.027(2) Uani 0.311(4) 1 d . U P A 2
H1A_16 H 0.315507 0.219386 0.396237 0.041 Uiso 0.311(4) 1 calc R U P A 2
H1B_16 H 0.356905 0.313555 0.378989 0.041 Uiso 0.311(4) 1 calc R U P A 2
H1C_16 H 0.276649 0.306186 0.344486 0.041 Uiso 0.311(4) 1 calc R U P A 2
C2_16 C 0.2285(9) 0.2858(15) 0.5020(13) 0.030(3) Uani 0.311(4) 1 d . U P A 2
H2A_16 H 0.235694 0.220583 0.522131 0.044 Uiso 0.311(4) 1 calc R U P A 2
H2B_16 H 0.196133 0.287344 0.446663 0.044 Uiso 0.311(4) 1 calc R U P A 2
H2C_16 H 0.209743 0.322262 0.549644 0.044 Uiso 0.311(4) 1 calc R U P A 2
C3_16 C 0.2954(10) 0.3274(15) 0.4831(14) 0.027(2) Uani 0.311(4) 1 d . U P A 2
C4_16 C 0.3544(10) 0.2951(16) 0.5572(16) 0.029(3) Uani 0.311(4) 1 d . U P A 2
H4A_16 H 0.358930 0.226476 0.555349 0.044 Uiso 0.311(4) 1 calc R U P A 2
H4B_16 H 0.343221 0.314294 0.617286 0.044 Uiso 0.311(4) 1 calc R U P A 2
H4C_16 H 0.397829 0.324260 0.545191 0.044 Uiso 0.311(4) 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
Al1_1 N1_1 1.884(3) . ?
Al1_1 C1_1 1.940(4) . ?
Al1_1 C5_1 2.089(4) . ?
Al1_1 C6_1 2.194(4) . ?
Al1_1 C9_1 2.294(5) . ?
Al1_1 C7_1 2.467(4) . ?
Al1_1 C8_1 2.499(4) . ?
N1_1 N2_1 1.342(4) . ?
N1_1 C4_1 1.427(5) . ?
C1_1 C2_1 1.354(5) . ?
C1_1 C22_1 1.521(5) . ?
C2_1 C3_1 1.499(5) . ?
C2_1 C24_1 1.530(5) . ?
N2_1 N3_1 1.277(4) . ?
C3_1 C4_1 1.356(5) . ?
C3_1 C26_1 1.533(5) . ?
N3_1 C1_2 1.427(5) . ?
C4_1 C28_1 1.516(5) . ?
C5_1 C9_1 1.412(7) . ?
C5_1 C6_1 1.448(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.457(6) . ?
C6_1 C1_6 1.498(10) . ?
C6_1 C3_16 1.69(2) . ?
C7_1 C8_1 1.405(6) . ?
C7_1 C14_1 1.553(5) . ?
C8_1 C9_1 1.412(6) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C1_15 1.44(2) . ?
C9_1 C1_5 1.581(9) . ?
C14_1 C16_1 1.527(7) . ?
C14_1 C17_1 1.539(6) . ?
C14_1 C15_1 1.546(6) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C22_1 C23_1 1.528(6) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 C25_1 1.539(6) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 C27_1 1.531(6) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 C29_1 1.529(6) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C1_2 C2_2 1.410(6) . ?
C1_2 C6_2 1.411(6) . ?
C2_2 C3_2 1.394(6) . ?
C2_2 C1_4 1.464(10) . ?
C2_2 C1_14 1.56(2) . ?
C3_2 C4_2 1.386(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.378(7) . ?
C4_2 H4_2 0.9500 . ?
C6_2 C5_2 1.396(6) . ?
C6_2 C1_3 1.493(6) . ?
C5_2 H5_2 0.9500 . ?
C1_3 C6_3 1.394(6) . ?
C1_3 C2_3 1.401(6) . ?
C2_3 C3_3 1.385(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.396(6) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.390(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.365(9) . ?
C1_4 C2_4 1.396(9) . ?
C2_4 C3_4 1.385(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.388(9) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.389(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.396(9) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_14 C5_14 1.389(14) . ?
C1_14 C2_14 1.395(14) . ?
C2_14 C6_14 1.394(14) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C6_14 1.385(14) . ?
C3_14 C4_14 1.393(14) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.396(13) . ?
C4_14 H4_14 0.9500 . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_5 C2_5 1.536(10) . ?
C1_5 C4_5 1.537(11) . ?
C1_5 C3_5 1.550(11) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_15 C3_15 1.52(3) . ?
C1_15 C4_15 1.56(3) . ?
C1_15 C2_15 1.57(2) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C1_6 C2_6 1.528(11) . ?
C1_6 C3_6 1.535(12) . ?
C1_6 C5_6 1.546(10) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_16 C3_16 1.53(2) . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
C2_16 C3_16 1.49(2) . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C3_16 C4_16 1.57(3) . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 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_1 Al1_1 C1_1 97.48(15) . . ?
N1_1 Al1_1 C5_1 108.53(17) . . ?
C1_1 Al1_1 C5_1 153.45(19) . . ?
N1_1 Al1_1 C6_1 111.21(16) . . ?
C1_1 Al1_1 C6_1 134.10(16) . . ?
C5_1 Al1_1 C6_1 39.42(17) . . ?
N1_1 Al1_1 C9_1 135.98(16) . . ?
C1_1 Al1_1 C9_1 117.66(19) . . ?
C5_1 Al1_1 C9_1 37.2(2) . . ?
C6_1 Al1_1 C9_1 62.89(18) . . ?
N1_1 Al1_1 C7_1 142.21(15) . . ?
C1_1 Al1_1 C7_1 101.70(15) . . ?
C5_1 Al1_1 C7_1 60.35(15) . . ?
C6_1 Al1_1 C7_1 35.84(14) . . ?
C9_1 Al1_1 C7_1 58.26(15) . . ?
N1_1 Al1_1 C8_1 166.66(15) . . ?
C1_1 Al1_1 C8_1 95.86(16) . . ?
C5_1 Al1_1 C8_1 58.20(16) . . ?
C6_1 Al1_1 C8_1 58.35(16) . . ?
C9_1 Al1_1 C8_1 33.93(15) . . ?
C7_1 Al1_1 C8_1 32.87(14) . . ?
N2_1 N1_1 C4_1 113.1(3) . . ?
N2_1 N1_1 Al1_1 132.8(3) . . ?
C4_1 N1_1 Al1_1 114.1(2) . . ?
C2_1 C1_1 C22_1 122.0(4) . . ?
C2_1 C1_1 Al1_1 114.9(3) . . ?
C22_1 C1_1 Al1_1 123.0(3) . . ?
C1_1 C2_1 C3_1 124.5(3) . . ?
C1_1 C2_1 C24_1 121.7(4) . . ?
C3_1 C2_1 C24_1 113.8(3) . . ?
N3_1 N2_1 N1_1 114.0(3) . . ?
C4_1 C3_1 C2_1 124.6(3) . . ?
C4_1 C3_1 C26_1 118.5(3) . . ?
C2_1 C3_1 C26_1 116.8(3) . . ?
N2_1 N3_1 C1_2 109.9(3) . . ?
C3_1 C4_1 N1_1 120.9(3) . . ?
C3_1 C4_1 C28_1 123.7(3) . . ?
N1_1 C4_1 C28_1 115.4(3) . . ?
C9_1 C5_1 C6_1 110.0(4) . . ?
C9_1 C5_1 Al1_1 79.3(3) . . ?
C6_1 C5_1 Al1_1 74.2(2) . . ?
C9_1 C5_1 H5_1 125.0 . . ?
C6_1 C5_1 H5_1 125.0 . . ?
Al1_1 C5_1 H5_1 113.5 . . ?
C5_1 C6_1 C7_1 105.5(4) . . ?
C5_1 C6_1 C1_6 115.9(5) . . ?
C7_1 C6_1 C1_6 136.8(5) . . ?
C5_1 C6_1 C3_16 130.4(8) . . ?
C7_1 C6_1 C3_16 123.8(8) . . ?
C5_1 C6_1 Al1_1 66.4(2) . . ?
C7_1 C6_1 Al1_1 82.3(2) . . ?
C1_6 C6_1 Al1_1 124.5(4) . . ?
C3_16 C6_1 Al1_1 120.8(7) . . ?
C8_1 C7_1 C6_1 107.1(4) . . ?
C8_1 C7_1 C14_1 120.1(4) . . ?
C6_1 C7_1 C14_1 132.7(4) . . ?
C8_1 C7_1 Al1_1 74.8(2) . . ?
C6_1 C7_1 Al1_1 61.8(2) . . ?
C14_1 C7_1 Al1_1 127.8(3) . . ?
C7_1 C8_1 C9_1 111.0(4) . . ?
C7_1 C8_1 Al1_1 72.3(2) . . ?
C9_1 C8_1 Al1_1 65.0(2) . . ?
C7_1 C8_1 H8_1 124.5 . . ?
C9_1 C8_1 H8_1 124.5 . . ?
Al1_1 C8_1 H8_1 129.9 . . ?
C5_1 C9_1 C8_1 106.3(4) . . ?
C5_1 C9_1 C1_15 113.0(9) . . ?
C8_1 C9_1 C1_15 139.2(9) . . ?
C5_1 C9_1 C1_5 132.0(5) . . ?
C8_1 C9_1 C1_5 121.6(5) . . ?
C5_1 C9_1 Al1_1 63.5(2) . . ?
C8_1 C9_1 Al1_1 81.0(3) . . ?
C1_15 C9_1 Al1_1 126.1(8) . . ?
C1_5 C9_1 Al1_1 124.2(4) . . ?
C16_1 C14_1 C17_1 107.2(4) . . ?
C16_1 C14_1 C15_1 106.7(4) . . ?
C17_1 C14_1 C15_1 109.3(4) . . ?
C16_1 C14_1 C7_1 109.9(4) . . ?
C17_1 C14_1 C7_1 111.4(3) . . ?
C15_1 C14_1 C7_1 112.0(4) . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C1_1 C22_1 C23_1 113.1(3) . . ?
C1_1 C22_1 H22A_1 109.0 . . ?
C23_1 C22_1 H22A_1 109.0 . . ?
C1_1 C22_1 H22B_1 109.0 . . ?
C23_1 C22_1 H22B_1 109.0 . . ?
H22A_1 C22_1 H22B_1 107.8 . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C22_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C2_1 C24_1 C25_1 112.4(3) . . ?
C2_1 C24_1 H24A_1 109.1 . . ?
C25_1 C24_1 H24A_1 109.1 . . ?
C2_1 C24_1 H24B_1 109.1 . . ?
C25_1 C24_1 H24B_1 109.1 . . ?
H24A_1 C24_1 H24B_1 107.9 . . ?
C24_1 C25_1 H25A_1 109.5 . . ?
C24_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C24_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 C3_1 112.5(3) . . ?
C27_1 C26_1 H26A_1 109.1 . . ?
C3_1 C26_1 H26A_1 109.1 . . ?
C27_1 C26_1 H26B_1 109.1 . . ?
C3_1 C26_1 H26B_1 109.1 . . ?
H26A_1 C26_1 H26B_1 107.8 . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C4_1 C28_1 C29_1 113.4(4) . . ?
C4_1 C28_1 H28A_1 108.9 . . ?
C29_1 C28_1 H28A_1 108.9 . . ?
C4_1 C28_1 H28B_1 108.9 . . ?
C29_1 C28_1 H28B_1 108.9 . . ?
H28A_1 C28_1 H28B_1 107.7 . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C2_2 C1_2 C6_2 119.5(4) . . ?
C2_2 C1_2 N3_1 118.9(3) . . ?
C6_2 C1_2 N3_1 121.5(4) . . ?
C3_2 C2_2 C1_2 119.8(4) . . ?
C3_2 C2_2 C1_4 117.3(5) . . ?
C1_2 C2_2 C1_4 122.6(5) . . ?
C3_2 C2_2 C1_14 117.1(9) . . ?
C1_2 C2_2 C1_14 122.6(9) . . ?
C4_2 C3_2 C2_2 120.1(4) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 120.3(4) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C6_2 C1_2 119.0(4) . . ?
C5_2 C6_2 C1_3 118.3(4) . . ?
C1_2 C6_2 C1_3 122.5(4) . . ?
C4_2 C5_2 C6_2 121.0(5) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C6_3 C1_3 C2_3 118.2(4) . . ?
C6_3 C1_3 C6_2 120.6(4) . . ?
C2_3 C1_3 C6_2 121.0(4) . . ?
C3_3 C2_3 C1_3 120.8(4) . . ?
C3_3 C2_3 H2_3 119.6 . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C2_3 C3_3 C4_3 120.4(4) . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C5_3 C4_3 C3_3 119.2(4) . . ?
C5_3 C4_3 H4_3 120.4 . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C4_3 C5_3 C6_3 120.2(4) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 121.1(4) . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C1_3 C6_3 H6_3 119.5 . . ?
C6_4 C1_4 C2_4 118.0(8) . . ?
C6_4 C1_4 C2_2 122.5(6) . . ?
C2_4 C1_4 C2_2 119.4(6) . . ?
C3_4 C2_4 C1_4 121.6(7) . . ?
C3_4 C2_4 H2_4 119.2 . . ?
C1_4 C2_4 H2_4 119.2 . . ?
C2_4 C3_4 C4_4 118.9(7) . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C3_4 C4_4 C5_4 120.6(7) . . ?
C3_4 C4_4 H4_4 119.7 . . ?
C5_4 C4_4 H4_4 119.7 . . ?
C4_4 C5_4 C6_4 118.6(7) . . ?
C4_4 C5_4 H5_4 120.7 . . ?
C6_4 C5_4 H5_4 120.7 . . ?
C1_4 C6_4 C5_4 122.3(8) . . ?
C1_4 C6_4 H6_4 118.9 . . ?
C5_4 C6_4 H6_4 118.9 . . ?
C5_14 C1_14 C2_14 119.0(18) . . ?
C5_14 C1_14 C2_2 120.9(13) . . ?
C2_14 C1_14 C2_2 119.6(13) . . ?
C6_14 C2_14 C1_14 120.7(16) . . ?
C6_14 C2_14 H2_14 119.7 . . ?
C1_14 C2_14 H2_14 119.7 . . ?
C6_14 C3_14 C4_14 117.7(16) . . ?
C6_14 C3_14 H3_14 121.2 . . ?
C4_14 C3_14 H3_14 121.2 . . ?
C3_14 C4_14 C5_14 122.2(16) . . ?
C3_14 C4_14 H4_14 118.9 . . ?
C5_14 C4_14 H4_14 118.9 . . ?
C1_14 C5_14 C4_14 119.3(16) . . ?
C1_14 C5_14 H5_14 120.3 . . ?
C4_14 C5_14 H5_14 120.3 . . ?
C3_14 C6_14 C2_14 120.9(15) . . ?
C3_14 C6_14 H6_14 119.5 . . ?
C2_14 C6_14 H6_14 119.5 . . ?
C2_5 C1_5 C4_5 109.2(7) . . ?
C2_5 C1_5 C3_5 109.2(7) . . ?
C4_5 C1_5 C3_5 109.2(7) . . ?
C2_5 C1_5 C9_1 106.1(6) . . ?
C4_5 C1_5 C9_1 109.2(6) . . ?
C3_5 C1_5 C9_1 113.8(6) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C9_1 C1_15 C3_15 107.3(15) . . ?
C9_1 C1_15 C4_15 105.5(13) . . ?
C3_15 C1_15 C4_15 109.8(16) . . ?
C9_1 C1_15 C2_15 119.2(15) . . ?
C3_15 C1_15 C2_15 107.7(15) . . ?
C4_15 C1_15 C2_15 107.1(15) . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_15 C3_15 H3A_15 109.5 . . ?
C1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C1_15 C4_15 H4A_15 109.5 . . ?
C1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C6_1 C1_6 C2_6 112.8(6) . . ?
C6_1 C1_6 C3_6 108.6(7) . . ?
C2_6 C1_6 C3_6 111.1(6) . . ?
C6_1 C1_6 C5_6 111.5(6) . . ?
C2_6 C1_6 C5_6 106.7(7) . . ?
C3_6 C1_6 C5_6 106.0(7) . . ?
C1_6 C5_6 H5A_6 109.5 . . ?
C1_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C1_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C3_16 C1_16 H1A_16 109.5 . . ?
C3_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
C3_16 C1_16 H1C_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C3_16 C2_16 H2A_16 109.5 . . ?
C3_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C3_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C2_16 C3_16 C1_16 107.8(16) . . ?
C2_16 C3_16 C4_16 110.2(15) . . ?
C1_16 C3_16 C4_16 106.9(15) . . ?
C2_16 C3_16 C6_1 118.8(15) . . ?
C1_16 C3_16 C6_1 106.9(13) . . ?
C4_16 C3_16 C6_1 105.8(14) . . ?
C3_16 C4_16 H4A_16 109.5 . . ?
C3_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C3_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 Al1_1 N1_1 N2_1 129.6(3) . . . . ?
C5_1 Al1_1 N1_1 N2_1 -45.0(4) . . . . ?
C6_1 Al1_1 N1_1 N2_1 -86.9(4) . . . . ?
C9_1 Al1_1 N1_1 N2_1 -14.5(5) . . . . ?
C7_1 Al1_1 N1_1 N2_1 -110.2(4) . . . . ?
C8_1 Al1_1 N1_1 N2_1 -50.3(8) . . . . ?
C1_1 Al1_1 N1_1 C4_1 -49.9(3) . . . . ?
C5_1 Al1_1 N1_1 C4_1 135.5(3) . . . . ?
C6_1 Al1_1 N1_1 C4_1 93.6(3) . . . . ?
C9_1 Al1_1 N1_1 C4_1 166.0(3) . . . . ?
C7_1 Al1_1 N1_1 C4_1 70.3(3) . . . . ?
C8_1 Al1_1 N1_1 C4_1 130.2(6) . . . . ?
C22_1 C1_1 C2_1 C3_1 177.9(3) . . . . ?
Al1_1 C1_1 C2_1 C3_1 1.5(5) . . . . ?
C22_1 C1_1 C2_1 C24_1 -2.0(6) . . . . ?
Al1_1 C1_1 C2_1 C24_1 -178.4(3) . . . . ?
C4_1 N1_1 N2_1 N3_1 -179.9(3) . . . . ?
Al1_1 N1_1 N2_1 N3_1 0.6(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -30.3(6) . . . . ?
C24_1 C2_1 C3_1 C4_1 149.6(4) . . . . ?
C1_1 C2_1 C3_1 C26_1 150.5(4) . . . . ?
C24_1 C2_1 C3_1 C26_1 -29.6(5) . . . . ?
N1_1 N2_1 N3_1 C1_2 -170.7(3) . . . . ?
C2_1 C3_1 C4_1 N1_1 8.7(6) . . . . ?
C26_1 C3_1 C4_1 N1_1 -172.1(3) . . . . ?
C2_1 C3_1 C4_1 C28_1 -173.1(4) . . . . ?
C26_1 C3_1 C4_1 C28_1 6.1(6) . . . . ?
N2_1 N1_1 C4_1 C3_1 -144.8(3) . . . . ?
Al1_1 N1_1 C4_1 C3_1 34.8(4) . . . . ?
N2_1 N1_1 C4_1 C28_1 36.8(4) . . . . ?
Al1_1 N1_1 C4_1 C28_1 -143.6(3) . . . . ?
C9_1 C5_1 C6_1 C7_1 -2.2(5) . . . . ?
Al1_1 C5_1 C6_1 C7_1 -74.2(3) . . . . ?
C9_1 C5_1 C6_1 C1_6 -169.6(5) . . . . ?
Al1_1 C5_1 C6_1 C1_6 118.4(5) . . . . ?
C9_1 C5_1 C6_1 C3_16 -176.8(10) . . . . ?
Al1_1 C5_1 C6_1 C3_16 111.2(10) . . . . ?
C9_1 C5_1 C6_1 Al1_1 72.0(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 1.2(4) . . . . ?
C1_6 C6_1 C7_1 C8_1 164.6(6) . . . . ?
C3_16 C6_1 C7_1 C8_1 176.3(9) . . . . ?
Al1_1 C6_1 C7_1 C8_1 -61.6(3) . . . . ?
C5_1 C6_1 C7_1 C14_1 179.6(4) . . . . ?
C1_6 C6_1 C7_1 C14_1 -17.0(9) . . . . ?
C3_16 C6_1 C7_1 C14_1 -5.3(11) . . . . ?
Al1_1 C6_1 C7_1 C14_1 116.8(4) . . . . ?
C5_1 C6_1 C7_1 Al1_1 62.8(3) . . . . ?
C1_6 C6_1 C7_1 Al1_1 -133.8(7) . . . . ?
C3_16 C6_1 C7_1 Al1_1 -122.1(9) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.1(5) . . . . ?
C14_1 C7_1 C8_1 C9_1 -178.5(4) . . . . ?
Al1_1 C7_1 C8_1 C9_1 -53.3(3) . . . . ?
C6_1 C7_1 C8_1 Al1_1 53.4(3) . . . . ?
C14_1 C7_1 C8_1 Al1_1 -125.2(3) . . . . ?
C6_1 C5_1 C9_1 C8_1 2.2(5) . . . . ?
Al1_1 C5_1 C9_1 C8_1 70.9(3) . . . . ?
C6_1 C5_1 C9_1 C1_15 171.1(9) . . . . ?
Al1_1 C5_1 C9_1 C1_15 -120.2(9) . . . . ?
C6_1 C5_1 C9_1 C1_5 178.0(5) . . . . ?
Al1_1 C5_1 C9_1 C1_5 -113.3(6) . . . . ?
C6_1 C5_1 C9_1 Al1_1 -68.7(3) . . . . ?
C7_1 C8_1 C9_1 C5_1 -1.5(5) . . . . ?
Al1_1 C8_1 C9_1 C5_1 -58.9(3) . . . . ?
C7_1 C8_1 C9_1 C1_15 -165.7(13) . . . . ?
Al1_1 C8_1 C9_1 C1_15 136.9(14) . . . . ?
C7_1 C8_1 C9_1 C1_5 -177.7(5) . . . . ?
Al1_1 C8_1 C9_1 C1_5 124.8(5) . . . . ?
C7_1 C8_1 C9_1 Al1_1 57.4(3) . . . . ?
C8_1 C7_1 C14_1 C16_1 -10.1(5) . . . . ?
C6_1 C7_1 C14_1 C16_1 171.7(4) . . . . ?
Al1_1 C7_1 C14_1 C16_1 -103.9(4) . . . . ?
C8_1 C7_1 C14_1 C17_1 108.7(5) . . . . ?
C6_1 C7_1 C14_1 C17_1 -69.6(6) . . . . ?
Al1_1 C7_1 C14_1 C17_1 14.8(6) . . . . ?
C8_1 C7_1 C14_1 C15_1 -128.5(4) . . . . ?
C6_1 C7_1 C14_1 C15_1 53.3(6) . . . . ?
Al1_1 C7_1 C14_1 C15_1 137.7(3) . . . . ?
C2_1 C1_1 C22_1 C23_1 -80.3(5) . . . . ?
Al1_1 C1_1 C22_1 C23_1 95.8(4) . . . . ?
C1_1 C2_1 C24_1 C25_1 112.6(4) . . . . ?
C3_1 C2_1 C24_1 C25_1 -67.3(4) . . . . ?
C4_1 C3_1 C26_1 C27_1 108.6(4) . . . . ?
C2_1 C3_1 C26_1 C27_1 -72.2(4) . . . . ?
C3_1 C4_1 C28_1 C29_1 76.9(5) . . . . ?
N1_1 C4_1 C28_1 C29_1 -104.8(4) . . . . ?
N2_1 N3_1 C1_2 C2_2 -135.2(4) . . . . ?
N2_1 N3_1 C1_2 C6_2 47.7(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 -4.1(6) . . . . ?
N3_1 C1_2 C2_2 C3_2 178.7(4) . . . . ?
C6_2 C1_2 C2_2 C1_4 169.2(5) . . . . ?
N3_1 C1_2 C2_2 C1_4 -8.0(6) . . . . ?
C6_2 C1_2 C2_2 C1_14 -175.7(8) . . . . ?
N3_1 C1_2 C2_2 C1_14 7.1(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.2(8) . . . . ?
C1_4 C2_2 C3_2 C4_2 -173.8(6) . . . . ?
C1_14 C2_2 C3_2 C4_2 171.8(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 3.9(10) . . . . ?
C2_2 C1_2 C6_2 C5_2 4.7(7) . . . . ?
N3_1 C1_2 C6_2 C5_2 -178.1(5) . . . . ?
C2_2 C1_2 C6_2 C1_3 -170.2(4) . . . . ?
N3_1 C1_2 C6_2 C1_3 6.9(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 -3.3(11) . . . . ?
C1_2 C6_2 C5_2 C4_2 -1.1(9) . . . . ?
C1_3 C6_2 C5_2 C4_2 174.1(6) . . . . ?
C5_2 C6_2 C1_3 C6_3 47.9(7) . . . . ?
C1_2 C6_2 C1_3 C6_3 -137.1(4) . . . . ?
C5_2 C6_2 C1_3 C2_3 -128.2(5) . . . . ?
C1_2 C6_2 C1_3 C2_3 46.8(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.0(6) . . . . ?
C6_2 C1_3 C2_3 C3_3 177.2(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.1(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.7(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.2(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.9(7) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.5(6) . . . . ?
C6_2 C1_3 C6_3 C5_3 -177.8(4) . . . . ?
C3_2 C2_2 C1_4 C6_4 -91.8(9) . . . . ?
C1_2 C2_2 C1_4 C6_4 94.7(9) . . . . ?
C3_2 C2_2 C1_4 C2_4 83.9(9) . . . . ?
C1_2 C2_2 C1_4 C2_4 -89.6(8) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.4(12) . . . . ?
C2_2 C1_4 C2_4 C3_4 -176.3(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.0(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.5(12) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.6(12) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.8(13) . . . . ?
C2_2 C1_4 C6_4 C5_4 175.0(7) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.3(13) . . . . ?
C3_2 C2_2 C1_14 C5_14 -113.5(18) . . . . ?
C1_2 C2_2 C1_14 C5_14 58(2) . . . . ?
C3_2 C2_2 C1_14 C2_14 58(2) . . . . ?
C1_2 C2_2 C1_14 C2_14 -130.2(16) . . . . ?
C5_14 C1_14 C2_14 C6_14 -5(3) . . . . ?
C2_2 C1_14 C2_14 C6_14 -176.3(16) . . . . ?
C6_14 C3_14 C4_14 C5_14 0(3) . . . . ?
C2_14 C1_14 C5_14 C4_14 2(3) . . . . ?
C2_2 C1_14 C5_14 C4_14 174.0(15) . . . . ?
C3_14 C4_14 C5_14 C1_14 0(3) . . . . ?
C4_14 C3_14 C6_14 C2_14 -2(3) . . . . ?
C1_14 C2_14 C6_14 C3_14 5(3) . . . . ?
C5_1 C9_1 C1_5 C2_5 -62.6(8) . . . . ?
C8_1 C9_1 C1_5 C2_5 112.6(6) . . . . ?
Al1_1 C9_1 C1_5 C2_5 -146.0(5) . . . . ?
C5_1 C9_1 C1_5 C4_5 55.1(9) . . . . ?
C8_1 C9_1 C1_5 C4_5 -129.7(6) . . . . ?
Al1_1 C9_1 C1_5 C4_5 -28.4(8) . . . . ?
C5_1 C9_1 C1_5 C3_5 177.4(6) . . . . ?
C8_1 C9_1 C1_5 C3_5 -7.4(8) . . . . ?
Al1_1 C9_1 C1_5 C3_5 94.0(7) . . . . ?
C5_1 C9_1 C1_15 C3_15 -125.1(12) . . . . ?
C8_1 C9_1 C1_15 C3_15 38(2) . . . . ?
Al1_1 C9_1 C1_15 C3_15 161.8(10) . . . . ?
C5_1 C9_1 C1_15 C4_15 117.9(12) . . . . ?
C8_1 C9_1 C1_15 C4_15 -78.7(18) . . . . ?
Al1_1 C9_1 C1_15 C4_15 44.7(17) . . . . ?
C5_1 C9_1 C1_15 C2_15 -2.5(18) . . . . ?
C8_1 C9_1 C1_15 C2_15 161.0(10) . . . . ?
Al1_1 C9_1 C1_15 C2_15 -75.6(17) . . . . ?
C5_1 C6_1 C1_6 C2_6 -142.7(5) . . . . ?
C7_1 C6_1 C1_6 C2_6 55.2(9) . . . . ?
Al1_1 C6_1 C1_6 C2_6 -64.6(7) . . . . ?
C5_1 C6_1 C1_6 C3_6 93.7(6) . . . . ?
C7_1 C6_1 C1_6 C3_6 -68.4(8) . . . . ?
Al1_1 C6_1 C1_6 C3_6 171.8(4) . . . . ?
C5_1 C6_1 C1_6 C5_6 -22.7(8) . . . . ?
C7_1 C6_1 C1_6 C5_6 175.2(6) . . . . ?
Al1_1 C6_1 C1_6 C5_6 55.4(7) . . . . ?
C5_1 C6_1 C3_16 C2_16 -143.4(12) . . . . ?
C7_1 C6_1 C3_16 C2_16 42.9(19) . . . . ?
Al1_1 C6_1 C3_16 C2_16 -59.4(17) . . . . ?
C5_1 C6_1 C3_16 C1_16 -21.3(17) . . . . ?
C7_1 C6_1 C3_16 C1_16 164.9(9) . . . . ?
Al1_1 C6_1 C3_16 C1_16 62.6(14) . . . . ?
C5_1 C6_1 C3_16 C4_16 92.3(14) . . . . ?
C7_1 C6_1 C3_16 C4_16 -81.4(14) . . . . ?
Al1_1 C6_1 C3_16 C4_16 176.3(10) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.087


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
