# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_compound_15
_database_code_depnum_ccdc_archive 'CCDC 2248240'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 Al N'
_chemical_formula_sum            'C30 H48 Al N'
_chemical_formula_weight         449.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   11.1032(2)
_cell_length_b                   16.9744(3)
_cell_length_c                   14.8699(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2150(10)
_cell_angle_gamma                90
_cell_volume                     2758.11(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    11153
_cell_measurement_theta_min      4.8220
_cell_measurement_theta_max      76.9950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.72508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13947
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.813
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_full        70.075
_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 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             3989
_reflns_number_gt                3909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.518
_reflns_Friedel_fraction_max     0.520
_reflns_Friedel_fraction_full    0.520

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.6430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     306
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_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 0.45675(4) 0.32705(3) 0.59506(4) 0.01507(13) Uani 1 1 d . . . . .
N8 N 0.53893(14) 0.18684(9) 0.52692(11) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.53787(17) 0.20978(10) 0.43414(13) 0.0160(4) Uani 1 1 d . . . . .
C27 C 0.32660(17) 0.40007(11) 0.49611(14) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.42004(17) 0.45315(10) 0.53859(14) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.62964(18) 0.26237(11) 0.41489(15) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.44321(18) 0.18591(11) 0.36203(14) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.26277(16) 0.37290(11) 0.56502(14) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.41542(18) 0.45671(11) 0.63264(14) 0.0190(4) Uani 1 1 d . . . . .
C24 C 0.32122(17) 0.40476(11) 0.65006(14) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.42953(16) 0.21256(10) 0.56506(13) 0.0147(4) Uani 1 1 d . . . . .
H12 H 0.354870 0.206887 0.516823 0.018 Uiso 1 1 calc R U . . .
C13 C 0.62165(19) 0.05239(11) 0.49849(15) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.545027 0.035115 0.460329 0.036 Uiso 1 1 calc R U . . .
H13B H 0.663793 0.006820 0.530114 0.036 Uiso 1 1 calc R U . . .
H13C H 0.674120 0.076913 0.459907 0.036 Uiso 1 1 calc R U . . .
C11 C 0.42076(18) 0.15412(11) 0.64415(14) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.35004(18) 0.12245(12) 0.37341(15) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.370147 0.101962 0.437370 0.025 Uiso 1 1 calc R U . . .
C22 C 0.85065(19) 0.23017(13) 0.46683(16) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.825893 0.174729 0.460812 0.038 Uiso 1 1 calc R U . . .
H22B H 0.919586 0.235876 0.517604 0.038 Uiso 1 1 calc R U . . .
H22C H 0.875374 0.247906 0.410072 0.038 Uiso 1 1 calc R U . . .
C20 C 0.74242(17) 0.28042(12) 0.48566(15) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.724590 0.264739 0.546780 0.026 Uiso 1 1 calc R U . . .
C9 C 0.59345(17) 0.11239(11) 0.56913(14) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.21766(19) 0.15317(13) 0.35752(17) 0.0271(5) Uani 1 1 d . . . . .
H19A H 0.211738 0.197647 0.398522 0.041 Uiso 1 1 calc R U . . .
H19B H 0.162691 0.110942 0.369954 0.041 Uiso 1 1 calc R U . . .
H19C H 0.194187 0.170479 0.293951 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2872(2) 0.13090(13) 0.64344(17) 0.0277(5) Uani 1 1 d . . . . .
H16A H 0.240096 0.177763 0.654101 0.042 Uiso 1 1 calc R U . . .
H16B H 0.283504 0.092169 0.691758 0.042 Uiso 1 1 calc R U . . .
H16C H 0.252496 0.107927 0.584019 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6192(2) 0.29379(12) 0.32747(15) 0.0245(4) Uani 1 1 d . . . . .
H6 H 0.679707 0.329653 0.314771 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2796(2) 0.39460(14) 0.74060(16) 0.0289(5) Uani 1 1 d . . . . .
H29A H 0.241731 0.342654 0.742766 0.043 Uiso 1 1 calc R U . . .
H29B H 0.219869 0.435632 0.747575 0.043 Uiso 1 1 calc R U . . .
H29C H 0.350249 0.398920 0.790271 0.043 Uiso 1 1 calc R U . . .
C4 C 0.43682(19) 0.21940(12) 0.27553(15) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.372474 0.204465 0.227582 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5032(2) 0.49995(13) 0.48934(17) 0.0282(5) Uani 1 1 d . . . . .
H30A H 0.581713 0.508535 0.530079 0.042 Uiso 1 1 calc R U . . .
H30B H 0.465310 0.550909 0.470781 0.042 Uiso 1 1 calc R U . . .
H30C H 0.516866 0.470917 0.435075 0.042 Uiso 1 1 calc R U . . .
C10 C 0.49383(18) 0.08199(11) 0.62026(14) 0.0189(4) Uani 1 1 d . . . . .
H10A H 0.531654 0.054082 0.676702 0.023 Uiso 1 1 calc R U . . .
H10B H 0.438935 0.044874 0.581210 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2923(2) 0.38525(13) 0.39537(15) 0.0266(5) Uani 1 1 d . . . . .
H31A H 0.366557 0.376411 0.369650 0.040 Uiso 1 1 calc R U . . .
H31B H 0.248285 0.431044 0.365791 0.040 Uiso 1 1 calc R U . . .
H31C H 0.239662 0.338609 0.384864 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5020(2) 0.50211(13) 0.70270(17) 0.0275(5) Uani 1 1 d . . . . .
H32A H 0.470825 0.502992 0.760360 0.041 Uiso 1 1 calc R U . . .
H32B H 0.509163 0.556178 0.681159 0.041 Uiso 1 1 calc R U . . .
H32C H 0.582615 0.476817 0.712385 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5228(2) 0.27414(12) 0.25839(15) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.515722 0.297914 0.199845 0.031 Uiso 1 1 calc R U . . .
C15 C 0.71335(18) 0.12853(13) 0.63601(15) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.777763 0.142534 0.601562 0.035 Uiso 1 1 calc R U . . .
H15B H 0.737637 0.081191 0.672469 0.035 Uiso 1 1 calc R U . . .
H15C H 0.701025 0.172136 0.676610 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4732(2) 0.18722(12) 0.73864(15) 0.0262(4) Uani 1 1 d . . . . .
H14A H 0.556363 0.206665 0.738988 0.039 Uiso 1 1 calc R U . . .
H14B H 0.475273 0.145584 0.784553 0.039 Uiso 1 1 calc R U . . .
H14C H 0.421486 0.230608 0.752935 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7798(2) 0.36761(13) 0.49103(19) 0.0317(5) Uani 1 1 d . . . . .
H21A H 0.802548 0.383766 0.433015 0.048 Uiso 1 1 calc R U . . .
H21B H 0.849804 0.374986 0.540645 0.048 Uiso 1 1 calc R U . . .
H21C H 0.710971 0.399737 0.502874 0.048 Uiso 1 1 calc R U . . .
C28 C 0.14904(18) 0.32351(12) 0.54899(17) 0.0253(5) Uani 1 1 d . . . . .
H28A H 0.161521 0.277782 0.511464 0.038 Uiso 1 1 calc R U . . .
H28B H 0.080408 0.354932 0.517257 0.038 Uiso 1 1 calc R U . . .
H28C H 0.130859 0.305522 0.607763 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3581(2) 0.05319(13) 0.30759(17) 0.0314(5) Uani 1 1 d . . . . .
H18A H 0.330836 0.070732 0.244474 0.047 Uiso 1 1 calc R U . . .
H18B H 0.305560 0.010053 0.321375 0.047 Uiso 1 1 calc R U . . .
H18C H 0.442920 0.034769 0.315113 0.047 Uiso 1 1 calc R U . . .
H1 H 0.593(3) 0.3449(19) 0.639(2) 0.046(9) Uiso 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 C12 2.0049(18) . ?
Al1 C27 2.2439(19) . ?
Al1 C23 2.2589(18) . ?
Al1 C24 2.2604(18) . ?
Al1 C26 2.3089(19) . ?
Al1 C25 2.3362(18) . ?
Al1 H1 1.57(3) . ?
N8 C2 1.432(3) . ?
N8 C9 1.491(2) . ?
N8 C12 1.494(2) . ?
C2 C3 1.421(3) . ?
C2 C7 1.421(3) . ?
C27 C23 1.422(3) . ?
C27 C26 1.433(3) . ?
C27 C31 1.500(3) . ?
C26 C25 1.410(3) . ?
C26 C30 1.503(3) . ?
C7 C6 1.391(3) . ?
C7 C20 1.517(3) . ?
C3 C4 1.397(3) . ?
C3 C17 1.523(3) . ?
C23 C24 1.422(3) . ?
C23 C28 1.499(3) . ?
C25 C24 1.426(3) . ?
C25 C32 1.499(3) . ?
C24 C29 1.509(3) . ?
C12 C11 1.555(3) . ?
C12 H12 1.0000 . ?
C13 C9 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 C14 1.529(3) . ?
C11 C16 1.533(3) . ?
C11 C10 1.545(3) . ?
C17 C19 1.538(3) . ?
C17 C18 1.542(3) . ?
C17 H17 1.0000 . ?
C22 C20 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 C21 1.535(3) . ?
C20 H20 1.0000 . ?
C9 C10 1.538(3) . ?
C9 C15 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 C5 1.386(3) . ?
C6 H6 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C5 H5 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C12 Al1 C27 109.59(8) . . ?
C12 Al1 C23 100.90(7) . . ?
C27 Al1 C23 36.82(7) . . ?
C12 Al1 C24 124.22(7) . . ?
C27 Al1 C24 61.46(7) . . ?
C23 Al1 C24 36.67(7) . . ?
C12 Al1 C26 143.87(8) . . ?
C27 Al1 C26 36.67(7) . . ?
C23 Al1 C26 60.54(7) . . ?
C24 Al1 C26 60.31(7) . . ?
C12 Al1 C25 159.75(8) . . ?
C27 Al1 C25 60.36(7) . . ?
C23 Al1 C25 60.13(7) . . ?
C24 Al1 C25 36.11(7) . . ?
C26 Al1 C25 35.33(7) . . ?
C12 Al1 H1 112.0(12) . . ?
C27 Al1 H1 128.8(12) . . ?
C23 Al1 H1 146.4(12) . . ?
C24 Al1 H1 113.3(12) . . ?
C26 Al1 H1 93.8(12) . . ?
C25 Al1 H1 86.3(12) . . ?
C2 N8 C9 124.72(15) . . ?
C2 N8 C12 114.72(15) . . ?
C9 N8 C12 112.62(15) . . ?
C3 C2 C7 119.21(18) . . ?
C3 C2 N8 121.88(16) . . ?
C7 C2 N8 118.76(17) . . ?
C23 C27 C26 107.49(17) . . ?
C23 C27 C31 126.48(19) . . ?
C26 C27 C31 125.53(19) . . ?
C23 C27 Al1 72.16(11) . . ?
C26 C27 Al1 74.13(11) . . ?
C31 C27 Al1 125.60(13) . . ?
C25 C26 C27 108.25(17) . . ?
C25 C26 C30 126.4(2) . . ?
C27 C26 C30 125.22(19) . . ?
C25 C26 Al1 73.39(11) . . ?
C27 C26 Al1 69.20(10) . . ?
C30 C26 Al1 125.66(13) . . ?
C6 C7 C2 119.02(19) . . ?
C6 C7 C20 119.50(18) . . ?
C2 C7 C20 121.34(18) . . ?
C4 C3 C2 119.26(19) . . ?
C4 C3 C17 117.75(18) . . ?
C2 C3 C17 122.94(18) . . ?
C24 C23 C27 108.07(17) . . ?
C24 C23 C28 126.37(19) . . ?
C27 C23 C28 125.46(19) . . ?
C24 C23 Al1 71.72(10) . . ?
C27 C23 Al1 71.02(10) . . ?
C28 C23 Al1 125.84(13) . . ?
C26 C25 C24 108.08(17) . . ?
C26 C25 C32 125.4(2) . . ?
C24 C25 C32 126.3(2) . . ?
C26 C25 Al1 71.28(11) . . ?
C24 C25 Al1 69.05(10) . . ?
C32 C25 Al1 121.42(13) . . ?
C23 C24 C25 107.91(17) . . ?
C23 C24 C29 125.90(18) . . ?
C25 C24 C29 125.67(19) . . ?
C23 C24 Al1 71.61(10) . . ?
C25 C24 Al1 74.84(11) . . ?
C29 C24 Al1 125.80(14) . . ?
N8 C12 C11 105.36(14) . . ?
N8 C12 Al1 105.49(11) . . ?
C11 C12 Al1 118.51(13) . . ?
N8 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
Al1 C12 H12 109.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C11 C16 108.11(18) . . ?
C14 C11 C10 111.88(17) . . ?
C16 C11 C10 109.98(16) . . ?
C14 C11 C12 113.33(16) . . ?
C16 C11 C12 110.43(17) . . ?
C10 C11 C12 103.06(15) . . ?
C3 C17 C19 113.11(16) . . ?
C3 C17 C18 110.59(18) . . ?
C19 C17 C18 108.79(17) . . ?
C3 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C20 C21 114.40(18) . . ?
C7 C20 C22 109.69(17) . . ?
C21 C20 C22 109.33(16) . . ?
C7 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
N8 C9 C13 113.03(16) . . ?
N8 C9 C10 102.63(14) . . ?
C13 C9 C10 111.56(16) . . ?
N8 C9 C15 111.19(15) . . ?
C13 C9 C15 107.60(16) . . ?
C10 C9 C15 110.84(17) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 C7 121.72(19) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 C11 107.50(15) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C5 C4 119.39(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C9 N8 C2 C3 87.2(2) . . . . ?
C12 N8 C2 C3 -59.3(2) . . . . ?
C9 N8 C2 C7 -97.3(2) . . . . ?
C12 N8 C2 C7 116.22(18) . . . . ?
C23 C27 C26 C25 1.5(2) . . . . ?
C31 C27 C26 C25 173.84(18) . . . . ?
Al1 C27 C26 C25 -63.43(13) . . . . ?
C23 C27 C26 C30 -175.37(17) . . . . ?
C31 C27 C26 C30 -3.1(3) . . . . ?
Al1 C27 C26 C30 119.68(18) . . . . ?
C23 C27 C26 Al1 64.95(12) . . . . ?
C31 C27 C26 Al1 -122.73(19) . . . . ?
C3 C2 C7 C6 4.8(3) . . . . ?
N8 C2 C7 C6 -170.81(16) . . . . ?
C3 C2 C7 C20 -170.98(17) . . . . ?
N8 C2 C7 C20 13.4(3) . . . . ?
C7 C2 C3 C4 -5.1(3) . . . . ?
N8 C2 C3 C4 170.47(16) . . . . ?
C7 C2 C3 C17 172.43(16) . . . . ?
N8 C2 C3 C17 -12.1(3) . . . . ?
C26 C27 C23 C24 -3.7(2) . . . . ?
C31 C27 C23 C24 -175.95(18) . . . . ?
Al1 C27 C23 C24 62.54(12) . . . . ?
C26 C27 C23 C28 172.73(17) . . . . ?
C31 C27 C23 C28 0.5(3) . . . . ?
Al1 C27 C23 C28 -121.01(18) . . . . ?
C26 C27 C23 Al1 -66.26(12) . . . . ?
C31 C27 C23 Al1 121.51(19) . . . . ?
C27 C26 C25 C24 1.3(2) . . . . ?
C30 C26 C25 C24 178.11(18) . . . . ?
Al1 C26 C25 C24 -59.48(13) . . . . ?
C27 C26 C25 C32 176.50(17) . . . . ?
C30 C26 C25 C32 -6.7(3) . . . . ?
Al1 C26 C25 C32 115.75(19) . . . . ?
C27 C26 C25 Al1 60.75(12) . . . . ?
C30 C26 C25 Al1 -122.41(19) . . . . ?
C27 C23 C24 C25 4.5(2) . . . . ?
C28 C23 C24 C25 -171.90(17) . . . . ?
Al1 C23 C24 C25 66.60(12) . . . . ?
C27 C23 C24 C29 176.57(18) . . . . ?
C28 C23 C24 C29 0.2(3) . . . . ?
Al1 C23 C24 C29 -121.35(19) . . . . ?
C27 C23 C24 Al1 -62.09(12) . . . . ?
C28 C23 C24 Al1 121.50(18) . . . . ?
C26 C25 C24 C23 -3.6(2) . . . . ?
C32 C25 C24 C23 -178.76(18) . . . . ?
Al1 C25 C24 C23 -64.46(12) . . . . ?
C26 C25 C24 C29 -175.65(18) . . . . ?
C32 C25 C24 C29 9.2(3) . . . . ?
Al1 C25 C24 C29 123.5(2) . . . . ?
C26 C25 C24 Al1 60.89(13) . . . . ?
C32 C25 C24 Al1 -114.30(19) . . . . ?
C2 N8 C12 C11 156.10(15) . . . . ?
C9 N8 C12 C11 5.5(2) . . . . ?
C2 N8 C12 Al1 -77.75(16) . . . . ?
C9 N8 C12 Al1 131.66(13) . . . . ?
N8 C12 C11 C14 99.67(18) . . . . ?
Al1 C12 C11 C14 -18.0(2) . . . . ?
N8 C12 C11 C16 -138.87(17) . . . . ?
Al1 C12 C11 C16 103.45(17) . . . . ?
N8 C12 C11 C10 -21.44(19) . . . . ?
Al1 C12 C11 C10 -139.11(13) . . . . ?
C4 C3 C17 C19 -64.3(2) . . . . ?
C2 C3 C17 C19 118.2(2) . . . . ?
C4 C3 C17 C18 58.0(2) . . . . ?
C2 C3 C17 C18 -119.5(2) . . . . ?
C6 C7 C20 C21 46.3(3) . . . . ?
C2 C7 C20 C21 -137.88(19) . . . . ?
C6 C7 C20 C22 -76.9(2) . . . . ?
C2 C7 C20 C22 98.9(2) . . . . ?
C2 N8 C9 C13 -13.9(2) . . . . ?
C12 N8 C9 C13 133.20(17) . . . . ?
C2 N8 C9 C10 -134.22(18) . . . . ?
C12 N8 C9 C10 12.9(2) . . . . ?
C2 N8 C9 C15 107.2(2) . . . . ?
C12 N8 C9 C15 -105.65(18) . . . . ?
C2 C7 C6 C5 -1.1(3) . . . . ?
C20 C7 C6 C5 174.84(18) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C17 C3 C4 C5 -176.13(18) . . . . ?
N8 C9 C10 C11 -26.7(2) . . . . ?
C13 C9 C10 C11 -148.00(17) . . . . ?
C15 C9 C10 C11 92.11(19) . . . . ?
C14 C11 C10 C9 -91.88(19) . . . . ?
C16 C11 C10 C9 147.96(18) . . . . ?
C12 C11 C10 C9 30.2(2) . . . . ?
C7 C6 C5 C4 -2.5(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.032




####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2248243'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Ga N2'
_chemical_formula_sum            'C17 H29 Ga N2'
_chemical_formula_weight         331.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.04870(10)
_cell_length_b                   15.7247(2)
_cell_length_c                   20.1868(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.20(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    12235
_cell_measurement_theta_min      2.1950
_cell_measurement_theta_max      76.7900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    2.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18711
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.380
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_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             3331
_reflns_number_gt                3049
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.3661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3331
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_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
Ga1 Ga 0.55722(2) 0.22383(2) 0.70432(2) 0.01874(8) Uani 1 1 d . . . . .
N2 N 0.34312(10) 0.31377(7) 0.64033(5) 0.0162(2) Uani 1 1 d . . . . .
N1 N 0.45832(10) 0.40397(8) 0.68796(6) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.44647(11) 0.32016(9) 0.67536(6) 0.0161(3) Uani 1 1 d . . . . .
C11 C 0.67847(13) 0.20355(9) 0.62660(7) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.72431(12) 0.29043(9) 0.61586(7) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.57983(13) 0.26324(9) 0.53714(7) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.59297(13) 0.18888(9) 0.57207(7) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.29002(13) 0.39266(9) 0.63093(7) 0.0196(3) Uani 1 1 d . . . . .
C13 C 0.66188(12) 0.32604(9) 0.56435(7) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.36282(13) 0.44992(9) 0.66106(7) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.29169(13) 0.23490(9) 0.61495(7) 0.0212(3) Uani 1 1 d . . . . .
H7A H 0.342188 0.187982 0.627680 0.032 Uiso 1 1 calc R U . . .
H7B H 0.286963 0.237660 0.567516 0.032 Uiso 1 1 calc R U . . .
H7C H 0.212028 0.227091 0.632945 0.032 Uiso 1 1 calc R U . . .
C17 C 0.49175(14) 0.28282(10) 0.48249(7) 0.0242(3) Uani 1 1 d . . . . .
H17A H 0.444145 0.233198 0.473084 0.036 Uiso 1 1 calc R U . . .
H17B H 0.535373 0.299390 0.443435 0.036 Uiso 1 1 calc R U . . .
H17C H 0.439484 0.328385 0.496031 0.036 Uiso 1 1 calc R U . . .
C20 C 0.66837(15) 0.41611(10) 0.53971(8) 0.0283(3) Uani 1 1 d . . . . .
H20A H 0.592952 0.444303 0.548386 0.042 Uiso 1 1 calc R U . . .
H20B H 0.683714 0.416050 0.492899 0.042 Uiso 1 1 calc R U . . .
H20C H 0.732600 0.445513 0.562096 0.042 Uiso 1 1 calc R U . . .
C19 C 0.76453(14) 0.13264(10) 0.64798(8) 0.0274(3) Uani 1 1 d . . . . .
H19A H 0.807704 0.150002 0.686971 0.041 Uiso 1 1 calc R U . . .
H19B H 0.821068 0.121243 0.612975 0.041 Uiso 1 1 calc R U . . .
H19C H 0.718912 0.082119 0.657425 0.041 Uiso 1 1 calc R U . . .
C8 C 0.55934(13) 0.44271(10) 0.72363(8) 0.0261(3) Uani 1 1 d . . . . .
H8A H 0.605617 0.399133 0.745257 0.039 Uiso 1 1 calc R U . . .
H8B H 0.528648 0.481712 0.756135 0.039 Uiso 1 1 calc R U . . .
H8C H 0.610114 0.472739 0.692938 0.039 Uiso 1 1 calc R U . . .
C16 C 0.53157(14) 0.10481(9) 0.56042(8) 0.0260(3) Uani 1 1 d . . . . .
H16A H 0.590663 0.063341 0.547311 0.039 Uiso 1 1 calc R U . . .
H16B H 0.472185 0.110914 0.526036 0.039 Uiso 1 1 calc R U . . .
H16C H 0.492679 0.086528 0.600495 0.039 Uiso 1 1 calc R U . . .
C18 C 0.82311(14) 0.32943(11) 0.65712(8) 0.0278(3) Uani 1 1 d . . . . .
H18A H 0.798926 0.329929 0.702798 0.042 Uiso 1 1 calc R U . . .
H18B H 0.837596 0.386645 0.642540 0.042 Uiso 1 1 calc R U . . .
H18C H 0.895865 0.296625 0.652372 0.042 Uiso 1 1 calc R U . . .
C10 C 0.17444(14) 0.40293(11) 0.59391(8) 0.0300(4) Uani 1 1 d . . . . .
H10A H 0.181319 0.376038 0.551387 0.045 Uiso 1 1 calc R U . . .
H10B H 0.157672 0.462352 0.588029 0.045 Uiso 1 1 calc R U . . .
H10C H 0.109792 0.377017 0.618451 0.045 Uiso 1 1 calc R U . . .
C9 C 0.35227(16) 0.54388(10) 0.66712(9) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.346530 0.559151 0.713060 0.049 Uiso 1 1 calc R U . . .
H9B H 0.281070 0.562848 0.644220 0.049 Uiso 1 1 calc R U . . .
H9C H 0.422393 0.570281 0.648009 0.049 Uiso 1 1 calc R U . . .
H2 H 0.482(2) 0.1475(14) 0.7155(10) 0.045(6) Uiso 1 1 d . . . . .
H1 H 0.621(2) 0.2547(14) 0.7651(11) 0.045(5) Uiso 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
Ga1 C1 2.0333(14) . ?
Ga1 C11 2.0875(14) . ?
Ga1 H2 1.48(2) . ?
Ga1 H1 1.50(2) . ?
N2 C1 1.3468(17) . ?
N2 C3 1.3852(18) . ?
N2 C7 1.4573(18) . ?
N1 C1 1.3486(18) . ?
N1 C4 1.3894(18) . ?
N1 C8 1.4612(18) . ?
C11 C25 1.469(2) . ?
C11 C14 1.473(2) . ?
C11 C19 1.528(2) . ?
C14 C13 1.368(2) . ?
C14 C18 1.504(2) . ?
C12 C25 1.373(2) . ?
C12 C13 1.449(2) . ?
C12 C17 1.503(2) . ?
C25 C16 1.504(2) . ?
C3 C4 1.352(2) . ?
C3 C10 1.488(2) . ?
C13 C20 1.503(2) . ?
C4 C9 1.487(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C1 Ga1 C11 106.49(5) . . ?
C1 Ga1 H2 107.9(9) . . ?
C11 Ga1 H2 110.7(8) . . ?
C1 Ga1 H1 106.2(8) . . ?
C11 Ga1 H1 111.2(8) . . ?
H2 Ga1 H1 113.9(12) . . ?
C1 N2 C3 111.35(12) . . ?
C1 N2 C7 125.35(12) . . ?
C3 N2 C7 123.29(12) . . ?
C1 N1 C4 111.14(11) . . ?
C1 N1 C8 125.07(12) . . ?
C4 N1 C8 123.77(12) . . ?
N2 C1 N1 104.73(11) . . ?
N2 C1 Ga1 127.28(10) . . ?
N1 C1 Ga1 127.98(10) . . ?
C25 C11 C14 104.86(12) . . ?
C25 C11 C19 119.83(13) . . ?
C14 C11 C19 120.30(13) . . ?
C25 C11 Ga1 100.05(9) . . ?
C14 C11 Ga1 100.93(9) . . ?
C19 C11 Ga1 107.37(9) . . ?
C13 C14 C11 108.56(12) . . ?
C13 C14 C18 128.34(14) . . ?
C11 C14 C18 123.11(13) . . ?
C25 C12 C13 108.64(12) . . ?
C25 C12 C17 128.31(13) . . ?
C13 C12 C17 122.94(13) . . ?
C12 C25 C11 108.61(12) . . ?
C12 C25 C16 128.34(13) . . ?
C11 C25 C16 123.03(13) . . ?
C4 C3 N2 106.44(12) . . ?
C4 C3 C10 131.61(14) . . ?
N2 C3 C10 121.95(13) . . ?
C14 C13 C12 108.95(12) . . ?
C14 C13 C20 127.84(13) . . ?
C12 C13 C20 123.15(13) . . ?
C3 C4 N1 106.34(12) . . ?
C3 C4 C9 130.71(14) . . ?
N1 C4 C9 122.96(13) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C16 H16A 109.5 . . ?
C25 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C25 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C3 N2 C1 N1 -0.08(15) . . . . ?
C7 N2 C1 N1 179.90(12) . . . . ?
C3 N2 C1 Ga1 178.65(9) . . . . ?
C7 N2 C1 Ga1 -1.37(19) . . . . ?
C4 N1 C1 N2 0.08(15) . . . . ?
C8 N1 C1 N2 -178.42(12) . . . . ?
C4 N1 C1 Ga1 -178.64(10) . . . . ?
C8 N1 C1 Ga1 2.9(2) . . . . ?
C25 C11 C14 C13 5.89(15) . . . . ?
C19 C11 C14 C13 144.58(13) . . . . ?
Ga1 C11 C14 C13 -97.71(11) . . . . ?
C25 C11 C14 C18 -174.54(12) . . . . ?
C19 C11 C14 C18 -35.8(2) . . . . ?
Ga1 C11 C14 C18 81.87(14) . . . . ?
C13 C12 C25 C11 4.13(15) . . . . ?
C17 C12 C25 C11 -172.07(13) . . . . ?
C13 C12 C25 C16 -177.05(13) . . . . ?
C17 C12 C25 C16 6.8(2) . . . . ?
C14 C11 C25 C12 -6.10(15) . . . . ?
C19 C11 C25 C12 -145.02(13) . . . . ?
Ga1 C11 C25 C12 98.16(11) . . . . ?
C14 C11 C25 C16 175.01(13) . . . . ?
C19 C11 C25 C16 36.1(2) . . . . ?
Ga1 C11 C25 C16 -80.74(14) . . . . ?
C1 N2 C3 C4 0.05(15) . . . . ?
C7 N2 C3 C4 -179.93(12) . . . . ?
C1 N2 C3 C10 -179.74(13) . . . . ?
C7 N2 C3 C10 0.3(2) . . . . ?
C11 C14 C13 C12 -3.58(15) . . . . ?
C18 C14 C13 C12 176.87(13) . . . . ?
C11 C14 C13 C20 173.55(14) . . . . ?
C18 C14 C13 C20 -6.0(2) . . . . ?
C25 C12 C13 C14 -0.34(16) . . . . ?
C17 C12 C13 C14 176.11(13) . . . . ?
C25 C12 C13 C20 -177.64(13) . . . . ?
C17 C12 C13 C20 -1.2(2) . . . . ?
N2 C3 C4 N1 0.00(15) . . . . ?
C10 C3 C4 N1 179.76(15) . . . . ?
N2 C3 C4 C9 179.81(15) . . . . ?
C10 C3 C4 C9 -0.4(3) . . . . ?
C1 N1 C4 C3 -0.05(16) . . . . ?
C8 N1 C4 C3 178.47(13) . . . . ?
C1 N1 C4 C9 -179.87(14) . . . . ?
C8 N1 C4 C9 -1.4(2) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048





####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2248241'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Al N2'
_chemical_formula_sum            'C17 H29 Al N2'
_chemical_formula_weight         288.40

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1648(10)
_cell_length_b                   15.7523(16)
_cell_length_c                   20.0390(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3524.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(10)
_cell_measurement_reflns_used    31236
_cell_measurement_theta_min      17.61
_cell_measurement_theta_max      48.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2016/2 - BRUKER AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28348
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_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             3474
_reflns_number_gt                2783
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+2.2147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3474
_refine_ls_number_parameters     199
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.113
_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 0.44024(5) 0.22555(3) 0.29973(3) 0.01812(16) Uani 1 1 d D . . . .
N1 N 0.65755(12) 0.31363(8) 0.36020(7) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.54242(12) 0.40439(8) 0.31395(7) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.55232(15) 0.32070(10) 0.32737(8) 0.0150(3) Uani 1 1 d . . . . .
C005 C 0.40433(15) 0.18771(11) 0.42835(8) 0.0171(4) Uani 1 1 d . . . . .
C006 C 0.27400(15) 0.28856(11) 0.38418(8) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.31713(16) 0.20175(11) 0.37466(8) 0.0186(4) Uani 1 1 d . . . . .
C008 C 0.41936(15) 0.26254(11) 0.46271(8) 0.0164(4) Uani 1 1 d . . . . .
C009 C 0.33824(15) 0.32498(10) 0.43565(8) 0.0164(4) Uani 1 1 d . . . . .
C00A C 0.64038(16) 0.44929(11) 0.33834(8) 0.0185(4) Uani 1 1 d . . . . .
C00B C 0.71332(16) 0.39151(11) 0.36730(8) 0.0181(4) Uani 1 1 d . . . . .
C00C C 0.70851(16) 0.23446(10) 0.38542(9) 0.0201(4) Uani 1 1 d . . . . .
H00A H 0.655338 0.188299 0.375403 0.030 Uiso 1 1 calc R U . . .
H00B H 0.719037 0.238525 0.432864 0.030 Uiso 1 1 calc R U . . .
H00C H 0.784657 0.224543 0.364580 0.030 Uiso 1 1 calc R U . . .
C00D C 0.50837(17) 0.28218(12) 0.51657(9) 0.0224(4) Uani 1 1 d . . . . .
H00D H 0.555609 0.232605 0.525701 0.034 Uiso 1 1 calc R U . . .
H00E H 0.466699 0.299051 0.556328 0.034 Uiso 1 1 calc R U . . .
H00F H 0.559775 0.327476 0.502184 0.034 Uiso 1 1 calc R U . . .
C00E C 0.46446(17) 0.10354(11) 0.44051(10) 0.0250(4) Uani 1 1 d . . . . .
H00G H 0.503205 0.084971 0.400309 0.038 Uiso 1 1 calc R U . . .
H00H H 0.405576 0.062402 0.453663 0.038 Uiso 1 1 calc R U . . .
H00I H 0.522941 0.109586 0.475308 0.038 Uiso 1 1 calc R U . . .
C00F C 0.44110(16) 0.44391(12) 0.27993(10) 0.0234(4) Uani 1 1 d . . . . .
H00J H 0.470102 0.480831 0.245415 0.035 Uiso 1 1 calc R U . . .
H00K H 0.395103 0.476216 0.311452 0.035 Uiso 1 1 calc R U . . .
H00L H 0.391474 0.400664 0.260572 0.035 Uiso 1 1 calc R U . . .
C00G C 0.33326(18) 0.41547(11) 0.45931(9) 0.0261(4) Uani 1 1 d . . . . .
H00M H 0.408524 0.442714 0.450476 0.039 Uiso 1 1 calc R U . . .
H00N H 0.317557 0.416533 0.506403 0.039 Uiso 1 1 calc R U . . .
H00O H 0.270519 0.444957 0.436160 0.039 Uiso 1 1 calc R U . . .
C00H C 0.83109(17) 0.40060(13) 0.40158(10) 0.0298(5) Uani 1 1 d . . . . .
H00P H 0.891846 0.372161 0.376101 0.045 Uiso 1 1 calc R U . . .
H00Q H 0.826431 0.375801 0.445265 0.045 Uiso 1 1 calc R U . . .
H00R H 0.850853 0.459711 0.405462 0.045 Uiso 1 1 calc R U . . .
C00I C 0.23419(17) 0.13107(12) 0.35112(9) 0.0266(4) Uani 1 1 d . . . . .
H00S H 0.192064 0.149250 0.311882 0.040 Uiso 1 1 calc R U . . .
H00T H 0.177634 0.117976 0.385714 0.040 Uiso 1 1 calc R U . . .
H00U H 0.280581 0.081417 0.340944 0.040 Uiso 1 1 calc R U . . .
C00J C 0.17533(16) 0.32793(13) 0.34337(9) 0.0264(4) Uani 1 1 d . . . . .
H00V H 0.197129 0.326967 0.297038 0.040 Uiso 1 1 calc R U . . .
H00W H 0.163296 0.385585 0.357384 0.040 Uiso 1 1 calc R U . . .
H00X H 0.102669 0.296356 0.349681 0.040 Uiso 1 1 calc R U . . .
C00K C 0.65275(19) 0.54289(11) 0.33120(10) 0.0305(5) Uani 1 1 d . . . . .
H00Y H 0.652201 0.557682 0.284727 0.046 Uiso 1 1 calc R U . . .
H00Z H 0.726866 0.560902 0.350932 0.046 Uiso 1 1 calc R U . . .
H010 H 0.587171 0.570472 0.353329 0.046 Uiso 1 1 calc R U . . .
H1 H 0.5109(14) 0.1522(9) 0.2849(8) 0.005(4) Uiso 1 1 d D . . . .
H2 H 0.3783(16) 0.2566(11) 0.2334(9) 0.014(4) Uiso 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 C1 2.0296(17) . ?
Al1 C11 2.0699(18) . ?
Al1 H1 1.430(13) . ?
Al1 H2 1.576(17) . ?
N1 C1 1.351(2) . ?
N1 C00B 1.383(2) . ?
N1 C00C 1.461(2) . ?
N2 C1 1.350(2) . ?
N2 C00A 1.391(2) . ?
N2 C00F 1.460(2) . ?
C005 C008 1.375(2) . ?
C005 C11 1.468(2) . ?
C005 C00E 1.506(2) . ?
C006 C009 1.381(2) . ?
C006 C11 1.462(2) . ?
C006 C00J 1.506(2) . ?
C11 C00I 1.523(2) . ?
C008 C009 1.443(2) . ?
C008 C00D 1.500(2) . ?
C009 C00G 1.503(2) . ?
C00A C00B 1.352(2) . ?
C00A C00K 1.488(2) . ?
C00B C00H 1.490(2) . ?
C00C H00A 0.9600 . ?
C00C H00B 0.9600 . ?
C00C H00C 0.9600 . ?
C00D H00D 0.9600 . ?
C00D H00E 0.9600 . ?
C00D H00F 0.9600 . ?
C00E H00G 0.9600 . ?
C00E H00H 0.9600 . ?
C00E H00I 0.9600 . ?
C00F H00J 0.9600 . ?
C00F H00K 0.9600 . ?
C00F H00L 0.9600 . ?
C00G H00M 0.9600 . ?
C00G H00N 0.9600 . ?
C00G H00O 0.9600 . ?
C00H H00P 0.9600 . ?
C00H H00Q 0.9600 . ?
C00H H00R 0.9600 . ?
C00I H00S 0.9600 . ?
C00I H00T 0.9600 . ?
C00I H00U 0.9600 . ?
C00J H00V 0.9600 . ?
C00J H00W 0.9600 . ?
C00J H00X 0.9600 . ?
C00K H00Y 0.9600 . ?
C00K H00Z 0.9600 . ?
C00K H010 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
C1 Al1 C11 110.19(7) . . ?
C1 Al1 H1 108.2(7) . . ?
C11 Al1 H1 111.7(6) . . ?
C1 Al1 H2 105.7(6) . . ?
C11 Al1 H2 112.1(6) . . ?
H1 Al1 H2 108.6(9) . . ?
C1 N1 C00B 111.62(14) . . ?
C1 N1 C00C 125.28(14) . . ?
C00B N1 C00C 123.11(14) . . ?
C1 N2 C00A 111.23(14) . . ?
C1 N2 C00F 124.94(14) . . ?
C00A N2 C00F 123.81(14) . . ?
N2 C1 N1 104.40(14) . . ?
N2 C1 Al1 128.05(12) . . ?
N1 C1 Al1 127.45(12) . . ?
C008 C005 C11 108.58(15) . . ?
C008 C005 C00E 128.26(16) . . ?
C11 C005 C00E 123.16(15) . . ?
C009 C006 C11 108.35(15) . . ?
C009 C006 C00J 127.91(16) . . ?
C11 C006 C00J 123.74(16) . . ?
C006 C11 C005 105.29(14) . . ?
C006 C11 C00I 121.59(16) . . ?
C005 C11 C00I 121.33(15) . . ?
C006 C11 Al1 98.28(11) . . ?
C005 C11 Al1 96.81(11) . . ?
C00I C11 Al1 108.15(11) . . ?
C005 C008 C009 108.63(15) . . ?
C005 C008 C00D 128.18(16) . . ?
C009 C008 C00D 123.08(15) . . ?
C006 C009 C008 108.87(15) . . ?
C006 C009 C00G 127.61(16) . . ?
C008 C009 C00G 123.44(16) . . ?
C00B C00A N2 106.38(15) . . ?
C00B C00A C00K 130.73(17) . . ?
N2 C00A C00K 122.89(16) . . ?
C00A C00B N1 106.37(15) . . ?
C00A C00B C00H 131.64(16) . . ?
N1 C00B C00H 122.00(16) . . ?
N1 C00C H00A 109.5 . . ?
N1 C00C H00B 109.5 . . ?
H00A C00C H00B 109.5 . . ?
N1 C00C H00C 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C008 C00D H00D 109.5 . . ?
C008 C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
C008 C00D H00F 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C005 C00E H00G 109.5 . . ?
C005 C00E H00H 109.5 . . ?
H00G C00E H00H 109.5 . . ?
C005 C00E H00I 109.5 . . ?
H00G C00E H00I 109.5 . . ?
H00H C00E H00I 109.5 . . ?
N2 C00F H00J 109.5 . . ?
N2 C00F H00K 109.5 . . ?
H00J C00F H00K 109.5 . . ?
N2 C00F H00L 109.5 . . ?
H00J C00F H00L 109.5 . . ?
H00K C00F H00L 109.5 . . ?
C009 C00G H00M 109.5 . . ?
C009 C00G H00N 109.5 . . ?
H00M C00G H00N 109.5 . . ?
C009 C00G H00O 109.5 . . ?
H00M C00G H00O 109.5 . . ?
H00N C00G H00O 109.5 . . ?
C00B C00H H00P 109.5 . . ?
C00B C00H H00Q 109.5 . . ?
H00P C00H H00Q 109.5 . . ?
C00B C00H H00R 109.5 . . ?
H00P C00H H00R 109.5 . . ?
H00Q C00H H00R 109.5 . . ?
C11 C00I H00S 109.5 . . ?
C11 C00I H00T 109.5 . . ?
H00S C00I H00T 109.5 . . ?
C11 C00I H00U 109.5 . . ?
H00S C00I H00U 109.5 . . ?
H00T C00I H00U 109.5 . . ?
C006 C00J H00V 109.5 . . ?
C006 C00J H00W 109.5 . . ?
H00V C00J H00W 109.5 . . ?
C006 C00J H00X 109.5 . . ?
H00V C00J H00X 109.5 . . ?
H00W C00J H00X 109.5 . . ?
C00A C00K H00Y 109.5 . . ?
C00A C00K H00Z 109.5 . . ?
H00Y C00K H00Z 109.5 . . ?
C00A C00K H010 109.5 . . ?
H00Y C00K H010 109.5 . . ?
H00Z C00K H010 109.5 . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.048





####################################################################### 
# 
# 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_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2248244'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H67 Al N4'
_chemical_formula_sum            'C44 H67 Al N4'
_chemical_formula_weight         678.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   24.6548(4)
_cell_length_b                   16.0707(3)
_cell_length_c                   10.49990(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4160.27(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12129
_cell_measurement_theta_min      3.3170
_cell_measurement_theta_max      75.0530

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.665
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23991
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.283
_diffrn_reflns_theta_max         77.670
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             8219
_reflns_number_gt                7433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.861
_reflns_Friedel_fraction_full    0.914

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.2635P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8219
_refine_ls_number_parameters     479
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.038
_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
Al01 Al 0.66726(3) 0.43547(4) 0.22811(6) 0.01976(14) Uani 1 1 d . . . . .
N002 N 0.61955(8) 0.28138(13) 0.32336(19) 0.0250(4) Uani 1 1 d . . . . .
N003 N 0.61641(8) 0.60608(12) 0.27794(19) 0.0228(4) Uani 1 1 d . . . . .
N004 N 0.72282(8) 0.39199(13) 0.32663(18) 0.0226(4) Uani 1 1 d . . . . .
N005 N 0.70256(8) 0.61716(12) 0.27029(19) 0.0228(4) Uani 1 1 d . . . . .
C006 C 0.57621(10) 0.22434(15) 0.3525(2) 0.0242(5) Uani 1 1 d . . . . .
C007 C 0.75938(10) 0.42925(16) 0.4157(2) 0.0231(5) Uani 1 1 d . . . . .
C008 C 0.69036(10) 0.56333(16) -0.0305(2) 0.0245(5) Uani 1 1 d . . . . .
C009 C 0.55560(10) 0.21502(17) 0.4769(2) 0.0294(6) Uani 1 1 d . . . . .
C00A C 0.71504(10) 0.48955(16) -0.0015(2) 0.0234(5) Uani 1 1 d . . . . .
C00B C 0.55496(9) 0.17489(15) 0.2527(3) 0.0263(5) Uani 1 1 d . . . . .
C00C C 0.63269(10) 0.55107(16) -0.0304(2) 0.0247(5) Uani 1 1 d . . . . .
C00D C 0.56734(10) 0.42747(17) -0.0151(2) 0.0278(5) Uani 1 1 d . . . . .
H00A H 0.550867 0.442435 -0.096944 0.042 Uiso 1 1 calc R U . . .
H00B H 0.543745 0.445911 0.054457 0.042 Uiso 1 1 calc R U . . .
H00C H 0.571951 0.366971 -0.010699 0.042 Uiso 1 1 calc R U . . .
C00E C 0.68270(10) 0.69667(15) 0.2915(2) 0.0257(5) Uani 1 1 d . . . . .
C00F C 0.62820(10) 0.68962(16) 0.2959(2) 0.0259(5) Uani 1 1 d . . . . .
C00G C 0.81610(10) 0.42174(16) 0.3981(2) 0.0271(5) Uani 1 1 d . . . . .
C00H C 0.66205(9) 0.56049(14) 0.2618(2) 0.0210(4) Uani 1 1 d . . . . .
C00I C 0.73999(11) 0.47526(16) 0.5220(2) 0.0269(5) Uani 1 1 d . . . . .
C00J C 0.62182(10) 0.46910(16) -0.0033(2) 0.0231(5) Uani 1 1 d . . . . .
C00K C 0.71665(11) 0.64610(17) -0.0572(3) 0.0318(6) Uani 1 1 d . . . . .
H00D H 0.756173 0.639549 -0.057298 0.048 Uiso 1 1 calc R U . . .
H00E H 0.706174 0.686059 0.008878 0.048 Uiso 1 1 calc R U . . .
H00F H 0.704725 0.666543 -0.140541 0.048 Uiso 1 1 calc R U . . .
C00L C 0.84109(10) 0.37249(17) 0.2890(3) 0.0295(5) Uani 1 1 d . . . . .
H00L H 0.811163 0.354814 0.230654 0.035 Uiso 1 1 calc R U . . .
C00M C 0.51689(10) 0.11348(16) 0.2813(3) 0.0332(6) Uani 1 1 d . . . . .
H00M H 0.503252 0.079120 0.215050 0.040 Uiso 1 1 calc R U . . .
C00N C 0.67330(9) 0.42693(15) 0.0279(2) 0.0223(5) Uani 1 1 d . . . . .
C00O C 0.68337(10) 0.33687(16) -0.0114(2) 0.0259(5) Uani 1 1 d . . . . .
H00G H 0.681826 0.332382 -0.104456 0.039 Uiso 1 1 calc R U . . .
H00H H 0.655513 0.301068 0.026370 0.039 Uiso 1 1 calc R U . . .
H00I H 0.719236 0.319308 0.018480 0.039 Uiso 1 1 calc R U . . .
C00P C 0.56138(9) 0.57279(16) 0.2762(3) 0.0292(5) Uani 1 1 d . . . . .
H00J H 0.538665 0.607036 0.220334 0.044 Uiso 1 1 calc R U . . .
H00K H 0.546458 0.573493 0.362670 0.044 Uiso 1 1 calc R U . . .
H00N H 0.562056 0.515478 0.244330 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.60348(9) 0.36787(15) 0.2930(2) 0.0241(5) Uani 1 1 d . . . . .
H00O H 0.588578 0.394635 0.370383 0.029 Uiso 1 1 calc R U . . .
H00P H 0.574602 0.367124 0.227511 0.029 Uiso 1 1 calc R U . . .
C00R C 0.59175(11) 0.61795(18) -0.0597(3) 0.0318(6) Uani 1 1 d . . . . .
H00Q H 0.596190 0.636329 -0.148069 0.048 Uiso 1 1 calc R U . . .
H00R H 0.597350 0.665232 -0.002241 0.048 Uiso 1 1 calc R U . . .
H00S H 0.555062 0.595795 -0.047796 0.048 Uiso 1 1 calc R U . . .
C00S C 0.77429(10) 0.46891(17) -0.0084(2) 0.0294(5) Uani 1 1 d . . . . .
H00T H 0.782103 0.441522 -0.089792 0.044 Uiso 1 1 calc R U . . .
H00U H 0.783869 0.431537 0.061797 0.044 Uiso 1 1 calc R U . . .
H00V H 0.795626 0.520188 -0.001900 0.044 Uiso 1 1 calc R U . . .
C00T C 0.76043(9) 0.59882(16) 0.2578(2) 0.0272(5) Uani 1 1 d . . . . .
H00W H 0.765146 0.541026 0.230137 0.041 Uiso 1 1 calc R U . . .
H00X H 0.778327 0.606877 0.340200 0.041 Uiso 1 1 calc R U . . .
H00Y H 0.776580 0.636266 0.194632 0.041 Uiso 1 1 calc R U . . .
C00U C 0.68047(11) 0.48111(16) 0.5579(2) 0.0289(6) Uani 1 1 d . . . . .
H00Z H 0.658653 0.458009 0.485783 0.035 Uiso 1 1 calc R U . . .
C00V C 0.57274(11) 0.18697(17) 0.1160(2) 0.0293(5) Uani 1 1 d . . . . .
H010 H 0.591544 0.242032 0.111677 0.035 Uiso 1 1 calc R U . . .
C00W C 0.77749(12) 0.51389(18) 0.6030(3) 0.0367(6) Uani 1 1 d . . . . .
H011 H 0.764493 0.545012 0.673643 0.044 Uiso 1 1 calc R U . . .
C00X C 0.71875(12) 0.77076(17) 0.3053(3) 0.0349(6) Uani 1 1 d . . . . .
H012 H 0.736724 0.782142 0.223890 0.052 Uiso 1 1 calc R U . . .
H013 H 0.746165 0.759649 0.370701 0.052 Uiso 1 1 calc R U . . .
H014 H 0.697026 0.819134 0.330360 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.49871(12) 0.10178(17) 0.4043(3) 0.0374(7) Uani 1 1 d . . . . .
H015 H 0.473236 0.059069 0.422631 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.51761(11) 0.15216(19) 0.4999(3) 0.0358(6) Uani 1 1 d . . . . .
H016 H 0.504535 0.144151 0.584151 0.043 Uiso 1 1 calc R U . . .
C011 C 0.85132(11) 0.46118(18) 0.4827(3) 0.0362(6) Uani 1 1 d . . . . .
H01C H 0.889334 0.455614 0.470570 0.043 Uiso 1 1 calc R U . . .
C012 C 0.58549(12) 0.75425(18) 0.3133(3) 0.0374(6) Uani 1 1 d . . . . .
H01D H 0.563363 0.757914 0.235969 0.056 Uiso 1 1 calc R U . . .
H01E H 0.602641 0.808191 0.329789 0.056 Uiso 1 1 calc R U . . .
H01F H 0.562377 0.739129 0.385629 0.056 Uiso 1 1 calc R U . . .
C013 C 0.86949(11) 0.29401(19) 0.3382(3) 0.0387(7) Uani 1 1 d . . . . .
H01G H 0.882621 0.261116 0.265950 0.058 Uiso 1 1 calc R U . . .
H01H H 0.843787 0.260780 0.388077 0.058 Uiso 1 1 calc R U . . .
H01I H 0.900211 0.309934 0.392210 0.058 Uiso 1 1 calc R U . . .
C014 C 0.66916(12) 0.42815(19) 0.6760(2) 0.0350(6) Uani 1 1 d . . . . .
H01J H 0.630379 0.430308 0.696207 0.053 Uiso 1 1 calc R U . . .
H01K H 0.690057 0.449825 0.748182 0.053 Uiso 1 1 calc R U . . .
H01L H 0.679812 0.370416 0.659416 0.053 Uiso 1 1 calc R U . . .
C015 C 0.66132(13) 0.57024(19) 0.5824(2) 0.0383(6) Uani 1 1 d . . . . .
H01M H 0.671594 0.605630 0.510354 0.057 Uiso 1 1 calc R U . . .
H01N H 0.678307 0.591371 0.660371 0.057 Uiso 1 1 calc R U . . .
H01O H 0.621797 0.570802 0.592308 0.057 Uiso 1 1 calc R U . . .
C016 C 0.83242(13) 0.50814(19) 0.5836(3) 0.0419(7) Uani 1 1 d . . . . .
H01P H 0.857046 0.535989 0.638590 0.050 Uiso 1 1 calc R U . . .
C017 C 0.57255(11) 0.2704(2) 0.5866(2) 0.0366(7) Uani 1 1 d . . . . .
H017 H 0.597392 0.314168 0.552164 0.044 Uiso 1 1 calc R U . . .
C018 C 0.88161(11) 0.4244(2) 0.2115(3) 0.0423(7) Uani 1 1 d . . . . .
H01Q H 0.891403 0.394206 0.133685 0.063 Uiso 1 1 calc R U . . .
H01R H 0.914261 0.434306 0.262458 0.063 Uiso 1 1 calc R U . . .
H01S H 0.865022 0.477780 0.188735 0.063 Uiso 1 1 calc R U . . .
C019 C 0.52318(13) 0.3144(3) 0.6448(3) 0.0576(10) Uani 1 1 d . . . . .
H01T H 0.504322 0.346095 0.578522 0.086 Uiso 1 1 calc R U . . .
H01U H 0.535227 0.352264 0.712220 0.086 Uiso 1 1 calc R U . . .
H01V H 0.498466 0.272804 0.680783 0.086 Uiso 1 1 calc R U . . .
C01B C 0.61381(16) 0.1216(2) 0.0770(4) 0.0591(10) Uani 1 1 d . . . . .
H01Y H 0.624923 0.131224 -0.011421 0.089 Uiso 1 1 calc R U . . .
H01Z H 0.597464 0.066209 0.084344 0.089 Uiso 1 1 calc R U . . .
H018 H 0.645606 0.125046 0.132739 0.089 Uiso 1 1 calc R U . . .
C01C C 0.60370(14) 0.2212(3) 0.6876(3) 0.0591(11) Uani 1 1 d . . . . .
H019 H 0.636086 0.196372 0.649081 0.089 Uiso 1 1 calc R U . . .
H020 H 0.580422 0.177060 0.721696 0.089 Uiso 1 1 calc R U . . .
H021 H 0.614552 0.258601 0.756792 0.089 Uiso 1 1 calc R U . . .
C01D C 0.52514(14) 0.1908(3) 0.0230(3) 0.0581(10) Uani 1 1 d . . . . .
H022 H 0.538319 0.207461 -0.061247 0.087 Uiso 1 1 calc R U . . .
H023 H 0.498527 0.231543 0.053390 0.087 Uiso 1 1 calc R U . . .
H024 H 0.508029 0.135895 0.017323 0.087 Uiso 1 1 calc R U . . .
C1_1 C 0.67105(13) 0.2673(2) 0.3910(3) 0.0227(8) Uani 0.733(7) 1 d . U P A 1
H1A_1 H 0.676046 0.206606 0.402203 0.027 Uiso 0.733(7) 1 calc R U P A 1
H1AB_1 H 0.668244 0.292328 0.476843 0.027 Uiso 0.733(7) 1 calc R U P A 1
C2_1 C 0.72160(19) 0.3025(3) 0.3253(4) 0.0213(9) Uani 0.733(7) 1 d . U P A 1
H2A_1 H 0.754362 0.281015 0.368738 0.026 Uiso 0.733(7) 1 calc R U P A 1
H2AB_1 H 0.722525 0.282885 0.235952 0.026 Uiso 0.733(7) 1 calc R U P A 1
C1_11 C 0.6695(4) 0.2528(5) 0.2998(9) 0.0228(18) Uani 0.267(7) 1 d . U P A 2
H1A_11 H 0.676711 0.257968 0.207337 0.027 Uiso 0.267(7) 1 calc R U P A 2
H1B_11 H 0.670673 0.192883 0.321410 0.027 Uiso 0.267(7) 1 calc R U P A 2
C2_11 C 0.7135(6) 0.2958(9) 0.3701(13) 0.022(2) Uani 0.267(7) 1 d . U P A 2
H2A_11 H 0.747703 0.264710 0.357539 0.026 Uiso 0.267(7) 1 calc R U P A 2
H2AB_11 H 0.704870 0.294705 0.462169 0.026 Uiso 0.267(7) 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
Al01 N004 1.853(2) . ?
Al01 C00Q 2.029(2) . ?
Al01 C00H 2.044(2) . ?
Al01 C00N 2.112(2) . ?
N002 C1_11 1.338(9) . ?
N002 C006 1.441(3) . ?
N002 C1_1 1.472(4) . ?
N002 C00Q 1.480(3) . ?
N003 C00H 1.353(3) . ?
N003 C00F 1.386(3) . ?
N003 C00P 1.459(3) . ?
N004 C007 1.430(3) . ?
N004 C2_1 1.438(5) . ?
N004 C2_11 1.628(14) . ?
N005 C00H 1.355(3) . ?
N005 C00E 1.386(3) . ?
N005 C00T 1.463(3) . ?
C006 C009 1.409(3) . ?
C006 C00B 1.416(4) . ?
C007 C00G 1.416(4) . ?
C007 C00I 1.422(3) . ?
C008 C00A 1.367(4) . ?
C008 C00C 1.435(3) . ?
C008 C00K 1.506(4) . ?
C009 C00Z 1.399(4) . ?
C009 C017 1.515(4) . ?
C00A C00N 1.472(3) . ?
C00A C00S 1.500(3) . ?
C00B C00M 1.395(3) . ?
C00B C00V 1.513(4) . ?
C00C C00J 1.374(3) . ?
C00C C00R 1.506(4) . ?
C00D C00J 1.506(3) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E C00F 1.349(4) . ?
C00E C00X 1.493(4) . ?
C00F C012 1.490(4) . ?
C00G C011 1.394(4) . ?
C00G C00L 1.523(4) . ?
C00I C00W 1.402(4) . ?
C00I C00U 1.518(4) . ?
C00J C00N 1.475(3) . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00L C013 1.533(4) . ?
C00L C018 1.535(4) . ?
C00L H00L 1.0000 . ?
C00M C00Y 1.380(4) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.525(3) . ?
C00O H00G 0.9800 . ?
C00O H00H 0.9800 . ?
C00O H00I 0.9800 . ?
C00P H00J 0.9800 . ?
C00P H00K 0.9800 . ?
C00P H00N 0.9800 . ?
C00Q H00O 0.9900 . ?
C00Q H00P 0.9900 . ?
C00R H00Q 0.9800 . ?
C00R H00R 0.9800 . ?
C00R H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?
C00S H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00T H00Y 0.9800 . ?
C00U C015 1.530(4) . ?
C00U C014 1.530(4) . ?
C00U H00Z 1.0000 . ?
C00V C01B 1.516(4) . ?
C00V C01D 1.528(4) . ?
C00V H010 1.0000 . ?
C00W C016 1.373(4) . ?
C00W H011 0.9500 . ?
C00X H012 0.9800 . ?
C00X H013 0.9800 . ?
C00X H014 0.9800 . ?
C00Y C00Z 1.371(4) . ?
C00Y H015 0.9500 . ?
C00Z H016 0.9500 . ?
C011 C016 1.382(4) . ?
C011 H01C 0.9500 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H01P 0.9500 . ?
C017 C01C 1.530(4) . ?
C017 C019 1.534(4) . ?
C017 H017 1.0000 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C01B H01Y 0.9800 . ?
C01B H01Z 0.9800 . ?
C01B H018 0.9800 . ?
C01C H019 0.9800 . ?
C01C H020 0.9800 . ?
C01C H021 0.9800 . ?
C01D H022 0.9800 . ?
C01D H023 0.9800 . ?
C01D H024 0.9800 . ?
C1_1 C2_1 1.533(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C1_11 C2_11 1.482(17) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2AB_11 0.9900 . ?

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
N004 Al01 C00Q 100.57(10) . . ?
N004 Al01 C00H 108.70(9) . . ?
C00Q Al01 C00H 114.81(10) . . ?
N004 Al01 C00N 118.61(9) . . ?
C00Q Al01 C00N 110.74(10) . . ?
C00H Al01 C00N 103.91(9) . . ?
C1_11 N002 C006 120.3(4) . . ?
C006 N002 C1_1 116.1(2) . . ?
C1_11 N002 C00Q 121.9(4) . . ?
C006 N002 C00Q 116.41(19) . . ?
C1_1 N002 C00Q 118.6(2) . . ?
C00H N003 C00F 111.53(19) . . ?
C00H N003 C00P 125.0(2) . . ?
C00F N003 C00P 123.5(2) . . ?
C007 N004 C2_1 116.0(3) . . ?
C007 N004 C2_11 107.7(5) . . ?
C007 N004 Al01 132.29(17) . . ?
C2_1 N004 Al01 110.9(2) . . ?
C2_11 N004 Al01 114.2(5) . . ?
C00H N005 C00E 111.71(19) . . ?
C00H N005 C00T 125.3(2) . . ?
C00E N005 C00T 123.0(2) . . ?
C009 C006 C00B 119.5(2) . . ?
C009 C006 N002 122.1(2) . . ?
C00B C006 N002 118.3(2) . . ?
C00G C007 C00I 118.6(2) . . ?
C00G C007 N004 120.1(2) . . ?
C00I C007 N004 121.3(2) . . ?
C00A C008 C00C 108.8(2) . . ?
C00A C008 C00K 128.0(2) . . ?
C00C C008 C00K 123.2(2) . . ?
C00Z C009 C006 118.6(3) . . ?
C00Z C009 C017 118.5(2) . . ?
C006 C009 C017 122.9(2) . . ?
C008 C00A C00N 109.2(2) . . ?
C008 C00A C00S 127.9(2) . . ?
C00N C00A C00S 122.7(2) . . ?
C00M C00B C006 119.1(2) . . ?
C00M C00B C00V 119.4(2) . . ?
C006 C00B C00V 121.5(2) . . ?
C00J C00C C008 109.0(2) . . ?
C00J C00C C00R 126.6(2) . . ?
C008 C00C C00R 124.5(2) . . ?
C00J C00D H00A 109.5 . . ?
C00J C00D H00B 109.5 . . ?
H00A C00D H00B 109.5 . . ?
C00J C00D H00C 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
C00F C00E N005 106.2(2) . . ?
C00F C00E C00X 131.0(2) . . ?
N005 C00E C00X 122.7(2) . . ?
C00E C00F N003 106.6(2) . . ?
C00E C00F C012 130.5(2) . . ?
N003 C00F C012 122.9(2) . . ?
C011 C00G C007 119.6(2) . . ?
C011 C00G C00L 117.6(2) . . ?
C007 C00G C00L 122.8(2) . . ?
N003 C00H N005 103.9(2) . . ?
N003 C00H Al01 127.31(17) . . ?
N005 C00H Al01 128.76(16) . . ?
C00W C00I C007 119.0(2) . . ?
C00W C00I C00U 117.4(2) . . ?
C007 C00I C00U 123.5(2) . . ?
C00C C00J C00N 108.6(2) . . ?
C00C C00J C00D 125.6(2) . . ?
C00N C00J C00D 125.6(2) . . ?
C008 C00K H00D 109.5 . . ?
C008 C00K H00E 109.5 . . ?
H00D C00K H00E 109.5 . . ?
C008 C00K H00F 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?
C00G C00L C013 111.0(2) . . ?
C00G C00L C018 112.3(2) . . ?
C013 C00L C018 109.2(2) . . ?
C00G C00L H00L 108.1 . . ?
C013 C00L H00L 108.1 . . ?
C018 C00L H00L 108.1 . . ?
C00Y C00M C00B 121.1(3) . . ?
C00Y C00M H00M 119.4 . . ?
C00B C00M H00M 119.4 . . ?
C00A C00N C00J 103.9(2) . . ?
C00A C00N C00O 118.6(2) . . ?
C00J C00N C00O 121.1(2) . . ?
C00A C00N Al01 102.30(15) . . ?
C00J C00N Al01 97.47(14) . . ?
C00O C00N Al01 110.04(15) . . ?
C00N C00O H00G 109.5 . . ?
C00N C00O H00H 109.5 . . ?
H00G C00O H00H 109.5 . . ?
C00N C00O H00I 109.5 . . ?
H00G C00O H00I 109.5 . . ?
H00H C00O H00I 109.5 . . ?
N003 C00P H00J 109.5 . . ?
N003 C00P H00K 109.5 . . ?
H00J C00P H00K 109.5 . . ?
N003 C00P H00N 109.5 . . ?
H00J C00P H00N 109.5 . . ?
H00K C00P H00N 109.5 . . ?
N002 C00Q Al01 111.58(15) . . ?
N002 C00Q H00O 109.3 . . ?
Al01 C00Q H00O 109.3 . . ?
N002 C00Q H00P 109.3 . . ?
Al01 C00Q H00P 109.3 . . ?
H00O C00Q H00P 108.0 . . ?
C00C C00R H00Q 109.5 . . ?
C00C C00R H00R 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
C00C C00R H00S 109.5 . . ?
H00Q C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00A C00S H00T 109.5 . . ?
C00A C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00A C00S H00V 109.5 . . ?
H00T C00S H00V 109.5 . . ?
H00U C00S H00V 109.5 . . ?
N005 C00T H00W 109.5 . . ?
N005 C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?
N005 C00T H00Y 109.5 . . ?
H00W C00T H00Y 109.5 . . ?
H00X C00T H00Y 109.5 . . ?
C00I C00U C015 113.5(2) . . ?
C00I C00U C014 110.1(2) . . ?
C015 C00U C014 109.1(2) . . ?
C00I C00U H00Z 108.0 . . ?
C015 C00U H00Z 108.0 . . ?
C014 C00U H00Z 108.0 . . ?
C00B C00V C01B 111.2(2) . . ?
C00B C00V C01D 112.9(2) . . ?
C01B C00V C01D 111.6(3) . . ?
C00B C00V H010 106.9 . . ?
C01B C00V H010 106.9 . . ?
C01D C00V H010 106.9 . . ?
C016 C00W C00I 122.0(3) . . ?
C016 C00W H011 119.0 . . ?
C00I C00W H011 119.0 . . ?
C00E C00X H012 109.5 . . ?
C00E C00X H013 109.5 . . ?
H012 C00X H013 109.5 . . ?
C00E C00X H014 109.5 . . ?
H012 C00X H014 109.5 . . ?
H013 C00X H014 109.5 . . ?
C00Z C00Y C00M 119.6(3) . . ?
C00Z C00Y H015 120.2 . . ?
C00M C00Y H015 120.2 . . ?
C00Y C00Z C009 121.8(3) . . ?
C00Y C00Z H016 119.1 . . ?
C009 C00Z H016 119.1 . . ?
C016 C011 C00G 121.8(3) . . ?
C016 C011 H01C 119.1 . . ?
C00G C011 H01C 119.1 . . ?
C00F C012 H01D 109.5 . . ?
C00F C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00F C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00L C013 H01G 109.5 . . ?
C00L C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00L C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00U C014 H01J 109.5 . . ?
C00U C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00U C014 H01L 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00U C015 H01M 109.5 . . ?
C00U C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
C00U C015 H01O 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00W C016 C011 118.9(3) . . ?
C00W C016 H01P 120.5 . . ?
C011 C016 H01P 120.5 . . ?
C009 C017 C01C 111.2(3) . . ?
C009 C017 C019 110.8(2) . . ?
C01C C017 C019 111.1(3) . . ?
C009 C017 H017 107.9 . . ?
C01C C017 H017 107.9 . . ?
C019 C017 H017 107.9 . . ?
C00L C018 H01Q 109.5 . . ?
C00L C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00L C018 H01S 109.5 . . ?
H01Q C018 H01S 109.5 . . ?
H01R C018 H01S 109.5 . . ?
C017 C019 H01T 109.5 . . ?
C017 C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C017 C019 H01V 109.5 . . ?
H01T C019 H01V 109.5 . . ?
H01U C019 H01V 109.5 . . ?
C00V C01B H01Y 109.5 . . ?
C00V C01B H01Z 109.5 . . ?
H01Y C01B H01Z 109.5 . . ?
C00V C01B H018 109.5 . . ?
H01Y C01B H018 109.5 . . ?
H01Z C01B H018 109.5 . . ?
C017 C01C H019 109.5 . . ?
C017 C01C H020 109.5 . . ?
H019 C01C H020 109.5 . . ?
C017 C01C H021 109.5 . . ?
H019 C01C H021 109.5 . . ?
H020 C01C H021 109.5 . . ?
C00V C01D H022 109.5 . . ?
C00V C01D H023 109.5 . . ?
H022 C01D H023 109.5 . . ?
C00V C01D H024 109.5 . . ?
H022 C01D H024 109.5 . . ?
H023 C01D H024 109.5 . . ?
N002 C1_1 C2_1 115.3(3) . . ?
N002 C1_1 H1A_1 108.4 . . ?
C2_1 C1_1 H1A_1 108.4 . . ?
N002 C1_1 H1AB_1 108.4 . . ?
C2_1 C1_1 H1AB_1 108.4 . . ?
H1A_1 C1_1 H1AB_1 107.5 . . ?
N004 C2_1 C1_1 112.5(3) . . ?
N004 C2_1 H2A_1 109.1 . . ?
C1_1 C2_1 H2A_1 109.1 . . ?
N004 C2_1 H2AB_1 109.1 . . ?
C1_1 C2_1 H2AB_1 109.1 . . ?
H2A_1 C2_1 H2AB_1 107.8 . . ?
N002 C1_11 C2_11 114.9(9) . . ?
N002 C1_11 H1A_11 108.5 . . ?
C2_11 C1_11 H1A_11 108.5 . . ?
N002 C1_11 H1B_11 108.5 . . ?
C2_11 C1_11 H1B_11 108.5 . . ?
H1A_11 C1_11 H1B_11 107.5 . . ?
C1_11 C2_11 N004 114.0(9) . . ?
C1_11 C2_11 H2A_11 108.8 . . ?
N004 C2_11 H2A_11 108.8 . . ?
C1_11 C2_11 H2AB_11 108.8 . . ?
N004 C2_11 H2AB_11 108.8 . . ?
H2A_11 C2_11 H2AB_11 107.6 . . ?

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
C00Q Al01 N004 C007 -120.5(2) . . . . ?
C00H Al01 N004 C007 0.4(2) . . . . ?
C00N Al01 N004 C007 118.6(2) . . . . ?
C00Q Al01 N004 C2_1 48.1(2) . . . . ?
C00H Al01 N004 C2_1 169.0(2) . . . . ?
C00N Al01 N004 C2_1 -72.7(2) . . . . ?
C00Q Al01 N004 C2_11 28.6(6) . . . . ?
C00H Al01 N004 C2_11 149.5(6) . . . . ?
C00N Al01 N004 C2_11 -92.2(6) . . . . ?
C1_11 N002 C006 C009 105.8(5) . . . . ?
C1_1 N002 C006 C009 59.5(3) . . . . ?
C00Q N002 C006 C009 -87.5(3) . . . . ?
C1_11 N002 C006 C00B -72.5(5) . . . . ?
C1_1 N002 C006 C00B -118.8(3) . . . . ?
C00Q N002 C006 C00B 94.2(3) . . . . ?
C2_1 N004 C007 C00G 68.4(3) . . . . ?
C2_11 N004 C007 C00G 86.0(6) . . . . ?
Al01 N004 C007 C00G -123.4(2) . . . . ?
C2_1 N004 C007 C00I -112.4(3) . . . . ?
C2_11 N004 C007 C00I -94.8(6) . . . . ?
Al01 N004 C007 C00I 55.8(3) . . . . ?
C00B C006 C009 C00Z 5.1(4) . . . . ?
N002 C006 C009 C00Z -173.2(2) . . . . ?
C00B C006 C009 C017 -174.6(2) . . . . ?
N002 C006 C009 C017 7.1(4) . . . . ?
C00C C008 C00A C00N -4.0(3) . . . . ?
C00K C008 C00A C00N 175.2(2) . . . . ?
C00C C008 C00A C00S 170.5(2) . . . . ?
C00K C008 C00A C00S -10.3(4) . . . . ?
C009 C006 C00B C00M -4.8(3) . . . . ?
N002 C006 C00B C00M 173.6(2) . . . . ?
C009 C006 C00B C00V 175.4(2) . . . . ?
N002 C006 C00B C00V -6.2(3) . . . . ?
C00A C008 C00C C00J -0.9(3) . . . . ?
C00K C008 C00C C00J 179.8(2) . . . . ?
C00A C008 C00C C00R -179.3(2) . . . . ?
C00K C008 C00C C00R 1.5(4) . . . . ?
C00H N005 C00E C00F -0.2(3) . . . . ?
C00T N005 C00E C00F 179.2(2) . . . . ?
C00H N005 C00E C00X 179.7(2) . . . . ?
C00T N005 C00E C00X -0.9(4) . . . . ?
N005 C00E C00F N003 0.3(3) . . . . ?
C00X C00E C00F N003 -179.6(3) . . . . ?
N005 C00E C00F C012 -178.6(3) . . . . ?
C00X C00E C00F C012 1.5(5) . . . . ?
C00H N003 C00F C00E -0.3(3) . . . . ?
C00P N003 C00F C00E -179.9(2) . . . . ?
C00H N003 C00F C012 178.7(2) . . . . ?
C00P N003 C00F C012 -0.9(4) . . . . ?
C00I C007 C00G C011 -1.8(4) . . . . ?
N004 C007 C00G C011 177.4(2) . . . . ?
C00I C007 C00G C00L 178.8(2) . . . . ?
N004 C007 C00G C00L -2.0(4) . . . . ?
C00F N003 C00H N005 0.2(2) . . . . ?
C00P N003 C00H N005 179.8(2) . . . . ?
C00F N003 C00H Al01 -178.52(16) . . . . ?
C00P N003 C00H Al01 1.1(3) . . . . ?
C00E N005 C00H N003 0.0(2) . . . . ?
C00T N005 C00H N003 -179.4(2) . . . . ?
C00E N005 C00H Al01 178.71(16) . . . . ?
C00T N005 C00H Al01 -0.7(3) . . . . ?
C00G C007 C00I C00W 2.2(4) . . . . ?
N004 C007 C00I C00W -177.0(2) . . . . ?
C00G C007 C00I C00U -174.2(2) . . . . ?
N004 C007 C00I C00U 6.7(4) . . . . ?
C008 C00C C00J C00N 5.5(3) . . . . ?
C00R C00C C00J C00N -176.2(2) . . . . ?
C008 C00C C00J C00D -169.3(2) . . . . ?
C00R C00C C00J C00D 9.0(4) . . . . ?
C011 C00G C00L C013 69.4(3) . . . . ?
C007 C00G C00L C013 -111.2(3) . . . . ?
C011 C00G C00L C018 -53.2(3) . . . . ?
C007 C00G C00L C018 126.3(3) . . . . ?
C006 C00B C00M C00Y 1.7(4) . . . . ?
C00V C00B C00M C00Y -178.5(2) . . . . ?
C008 C00A C00N C00J 7.1(2) . . . . ?
C00S C00A C00N C00J -167.8(2) . . . . ?
C008 C00A C00N C00O 144.8(2) . . . . ?
C00S C00A C00N C00O -30.0(3) . . . . ?
C008 C00A C00N Al01 -93.97(19) . . . . ?
C00S C00A C00N Al01 91.2(2) . . . . ?
C00C C00J C00N C00A -7.6(2) . . . . ?
C00D C00J C00N C00A 167.2(2) . . . . ?
C00C C00J C00N C00O -144.0(2) . . . . ?
C00D C00J C00N C00O 30.8(3) . . . . ?
C00C C00J C00N Al01 97.13(18) . . . . ?
C00D C00J C00N Al01 -88.1(2) . . . . ?
C1_11 N002 C00Q Al01 -4.7(5) . . . . ?
C006 N002 C00Q Al01 -171.25(16) . . . . ?
C1_1 N002 C00Q Al01 42.6(3) . . . . ?
C00W C00I C00U C015 52.5(3) . . . . ?
C007 C00I C00U C015 -131.1(2) . . . . ?
C00W C00I C00U C014 -70.1(3) . . . . ?
C007 C00I C00U C014 106.3(3) . . . . ?
C00M C00B C00V C01B -78.7(3) . . . . ?
C006 C00B C00V C01B 101.1(3) . . . . ?
C00M C00B C00V C01D 47.6(4) . . . . ?
C006 C00B C00V C01D -132.6(3) . . . . ?
C007 C00I C00W C016 -0.5(4) . . . . ?
C00U C00I C00W C016 176.0(3) . . . . ?
C00B C00M C00Y C00Z 1.1(4) . . . . ?
C00M C00Y C00Z C009 -0.8(4) . . . . ?
C006 C009 C00Z C00Y -2.3(4) . . . . ?
C017 C009 C00Z C00Y 177.3(3) . . . . ?
C007 C00G C011 C016 -0.3(4) . . . . ?
C00L C00G C011 C016 179.1(3) . . . . ?
C00I C00W C016 C011 -1.6(5) . . . . ?
C00G C011 C016 C00W 2.0(5) . . . . ?
C00Z C009 C017 C01C 66.2(3) . . . . ?
C006 C009 C017 C01C -114.1(3) . . . . ?
C00Z C009 C017 C019 -57.8(4) . . . . ?
C006 C009 C017 C019 121.8(3) . . . . ?
C006 N002 C1_1 C2_1 156.7(3) . . . . ?
C00Q N002 C1_1 C2_1 -57.1(4) . . . . ?
C007 N004 C2_1 C1_1 104.3(3) . . . . ?
Al01 N004 C2_1 C1_1 -66.3(4) . . . . ?
N002 C1_1 C2_1 N004 69.4(4) . . . . ?
C006 N002 C1_11 C2_11 -131.7(7) . . . . ?
C00Q N002 C1_11 C2_11 62.3(10) . . . . ?
N002 C1_11 C2_11 N004 -67.7(12) . . . . ?
C007 N004 C2_11 C1_11 170.4(8) . . . . ?
Al01 N004 C2_11 C1_11 13.9(11) . . . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.036




####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2248245'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H53 Al N2'
_chemical_formula_sum            'C37 H53 Al N2'
_chemical_formula_weight         552.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.15590(10)
_cell_length_b                   17.0754(2)
_cell_length_c                   17.5505(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0520(10)
_cell_angle_gamma                90
_cell_volume                     3533.89(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    22040
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      77.3760
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.70185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37071
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.666
_diffrn_reflns_theta_max         77.364
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7321
_reflns_number_gt                6551
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+1.2995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7321
_refine_ls_number_parameters     382
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.119
_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
H2 H 0.7344(10) 0.1319(8) 0.3140(8) 0.019(3) Uiso 1 1 d D . . . .
H1 H 0.5529(15) 0.1153(11) 0.3604(10) 0.039(5) Uiso 1 1 d . . . . .
Al1 Al 0.61394(3) 0.16979(2) 0.32197(2) 0.02636(12) Uani 1 1 d D . . . .
N1 N 0.76573(9) 0.30211(6) 0.42075(6) 0.0233(2) Uani 1 1 d . . . . .
N2 N 0.70638(9) 0.21996(6) 0.49353(6) 0.0236(2) Uani 1 1 d . . . . .
C1 C 0.69192(10) 0.24161(8) 0.41696(7) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.78812(11) 0.26535(8) 0.54294(8) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.812380 0.260998 0.597266 0.032 Uiso 1 1 calc R U . . .
C9 C 0.82541(11) 0.31677(8) 0.49714(8) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.880693 0.354913 0.513572 0.032 Uiso 1 1 calc R U . . .
C11 C 0.51261(11) 0.21956(8) 0.22008(8) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.78188(12) 0.34864(8) 0.35530(8) 0.0280(3) Uani 1 1 d . . . . .
C13 C 0.64370(12) 0.16072(8) 0.52448(7) 0.0277(3) Uani 1 1 d . . . . .
C34 C 0.40946(12) 0.22830(9) 0.24850(8) 0.0300(3) Uani 1 1 d . . . . .
C31 C 0.50179(12) 0.14289(9) 0.18172(8) 0.0303(3) Uani 1 1 d . . . . .
C33 C 0.34963(12) 0.15927(9) 0.23503(8) 0.0320(3) Uani 1 1 d . . . . .
C32 C 0.40634(12) 0.10624(9) 0.19406(8) 0.0322(3) Uani 1 1 d . . . . .
C18 C 0.53446(12) 0.17992(9) 0.53230(8) 0.0320(3) Uani 1 1 d . . . . .
C7 C 0.71925(13) 0.41797(9) 0.33707(8) 0.0325(3) Uani 1 1 d . . . . .
C14 C 0.69669(14) 0.08962(9) 0.54889(8) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.86442(13) 0.32474(10) 0.31698(9) 0.0353(3) Uani 1 1 d . . . . .
C28 C 0.63622(13) 0.44499(9) 0.38414(9) 0.0346(3) Uani 1 1 d . . . . .
H28 H 0.608792 0.398431 0.406475 0.042 Uiso 1 1 calc R U . . .
C22 C 0.47952(13) 0.25773(10) 0.50438(9) 0.0365(3) Uani 1 1 d . . . . .
H22 H 0.499356 0.270177 0.454861 0.044 Uiso 1 1 calc R U . . .
C39 C 0.56822(13) 0.28733(10) 0.18754(9) 0.0362(3) Uani 1 1 d . . . . .
H39A H 0.568395 0.332845 0.219678 0.054 Uiso 1 1 calc R U . . .
H39B H 0.526577 0.298361 0.134776 0.054 Uiso 1 1 calc R U . . .
H39C H 0.644826 0.273592 0.187608 0.054 Uiso 1 1 calc R U . . .
C17 C 0.47912(15) 0.12402(10) 0.56721(9) 0.0412(4) Uani 1 1 d . . . . .
H17 H 0.407128 0.134879 0.573981 0.049 Uiso 1 1 calc R U . . .
C38 C 0.37622(14) 0.30119(10) 0.28496(9) 0.0398(4) Uani 1 1 d . . . . .
H38A H 0.442647 0.325276 0.317365 0.060 Uiso 1 1 calc R U . . .
H38B H 0.324501 0.287994 0.316507 0.060 Uiso 1 1 calc R U . . .
H38C H 0.340216 0.336992 0.244353 0.060 Uiso 1 1 calc R U . . .
C19 C 0.81339(14) 0.06858(10) 0.53823(10) 0.0400(4) Uani 1 1 d . . . . .
H19 H 0.848499 0.116867 0.525307 0.048 Uiso 1 1 calc R U . . .
C36 C 0.58125(13) 0.11460(11) 0.13404(9) 0.0396(4) Uani 1 1 d . . . . .
H36A H 0.574651 0.147718 0.088949 0.059 Uiso 1 1 calc R U . . .
H36B H 0.562114 0.061794 0.117159 0.059 Uiso 1 1 calc R U . . .
H36C H 0.657745 0.116235 0.165560 0.059 Uiso 1 1 calc R U . . .
C25 C 0.93625(13) 0.25224(11) 0.34123(10) 0.0429(4) Uani 1 1 d . . . . .
H25 H 0.897692 0.219148 0.372294 0.051 Uiso 1 1 calc R U . . .
C6 C 0.74014(16) 0.46347(10) 0.27632(9) 0.0445(4) Uani 1 1 d . . . . .
H6 H 0.699066 0.509315 0.261892 0.053 Uiso 1 1 calc R U . . .
C16 C 0.52876(17) 0.05307(11) 0.59188(10) 0.0478(4) Uani 1 1 d . . . . .
H16 H 0.490079 0.016570 0.614894 0.057 Uiso 1 1 calc R U . . .
C30 C 0.69604(15) 0.49762(11) 0.45244(10) 0.0430(4) Uani 1 1 d . . . . .
H30A H 0.760864 0.470745 0.483611 0.065 Uiso 1 1 calc R U . . .
H30B H 0.644564 0.509991 0.484413 0.065 Uiso 1 1 calc R U . . .
H30C H 0.720144 0.545084 0.432053 0.065 Uiso 1 1 calc R U . . .
C15 C 0.63522(17) 0.03588(10) 0.58269(10) 0.0449(4) Uani 1 1 d . . . . .
H15 H 0.667268 -0.012536 0.599266 0.054 Uiso 1 1 calc R U . . .
C40 C 0.24502(14) 0.13909(12) 0.26246(10) 0.0458(4) Uani 1 1 d . . . . .
H40A H 0.264628 0.103355 0.305880 0.069 Uiso 1 1 calc R U . . .
H40B H 0.190177 0.115086 0.220243 0.069 Uiso 1 1 calc R U . . .
H40C H 0.213540 0.185946 0.278755 0.069 Uiso 1 1 calc R U . . .
C37 C 0.36817(16) 0.02370(10) 0.17286(10) 0.0459(4) Uani 1 1 d . . . . .
H37A H 0.416635 0.000128 0.143521 0.069 Uiso 1 1 calc R U . . .
H37B H 0.291500 0.024114 0.141583 0.069 Uiso 1 1 calc R U . . .
H37C H 0.371980 -0.005896 0.219941 0.069 Uiso 1 1 calc R U . . .
C4 C 0.88214(15) 0.37391(12) 0.25705(10) 0.0487(5) Uani 1 1 d . . . . .
H4 H 0.936593 0.360368 0.230215 0.058 Uiso 1 1 calc R U . . .
C5 C 0.82100(18) 0.44151(12) 0.23714(10) 0.0522(5) Uani 1 1 d . . . . .
H5 H 0.834097 0.472847 0.196899 0.063 Uiso 1 1 calc R U . . .
C24 C 0.52546(16) 0.32418(11) 0.56168(11) 0.0471(4) Uani 1 1 d . . . . .
H24A H 0.504325 0.315329 0.610239 0.071 Uiso 1 1 calc R U . . .
H24B H 0.494276 0.373095 0.539452 0.071 Uiso 1 1 calc R U . . .
H24C H 0.606612 0.325841 0.571309 0.071 Uiso 1 1 calc R U . . .
C29 C 0.53299(16) 0.48821(10) 0.33480(11) 0.0497(4) Uani 1 1 d . . . . .
H29A H 0.556154 0.538276 0.319277 0.075 Uiso 1 1 calc R U . . .
H29B H 0.478071 0.495573 0.365308 0.075 Uiso 1 1 calc R U . . .
H29C H 0.499977 0.457902 0.288875 0.075 Uiso 1 1 calc R U . . .
C23 C 0.34984(14) 0.25659(14) 0.48737(12) 0.0532(5) Uani 1 1 d . . . . .
H23A H 0.320966 0.214169 0.452305 0.080 Uiso 1 1 calc R U . . .
H23B H 0.320212 0.305233 0.463522 0.080 Uiso 1 1 calc R U . . .
H23C H 0.327051 0.249644 0.535613 0.080 Uiso 1 1 calc R U . . .
C27 C 0.95042(17) 0.20434(15) 0.27042(13) 0.0609(6) Uani 1 1 d . . . . .
H27A H 0.877118 0.192482 0.237286 0.091 Uiso 1 1 calc R U . . .
H27B H 0.989673 0.156487 0.288355 0.091 Uiso 1 1 calc R U . . .
H27C H 0.993361 0.234050 0.241249 0.091 Uiso 1 1 calc R U . . .
C26 C 1.05221(15) 0.27445(15) 0.39327(13) 0.0610(6) Uani 1 1 d . . . . .
H26A H 1.091983 0.306688 0.363985 0.091 Uiso 1 1 calc R U . . .
H26B H 1.095296 0.227798 0.410178 0.091 Uiso 1 1 calc R U . . .
H26C H 1.042118 0.302816 0.438316 0.091 Uiso 1 1 calc R U . . .
C21 C 0.89018(18) 0.03527(14) 0.61211(11) 0.0592(5) Uani 1 1 d . . . . .
H21A H 0.890580 0.069596 0.655489 0.089 Uiso 1 1 calc R U . . .
H21B H 0.965799 0.030446 0.605102 0.089 Uiso 1 1 calc R U . . .
H21C H 0.862912 -0.015386 0.622605 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8051(2) 0.01227(19) 0.47041(13) 0.0847(9) Uani 1 1 d . . . . .
H20A H 0.771446 -0.035905 0.481631 0.127 Uiso 1 1 calc R U . . .
H20B H 0.879554 0.002059 0.463230 0.127 Uiso 1 1 calc R U . . .
H20C H 0.758911 0.034962 0.423363 0.127 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 C11 2.0900(14) . ?
Al1 C1 2.1010(13) . ?
Al1 H2 1.638(12) . ?
Al1 H1 1.455(18) . ?
N1 C1 1.3593(17) . ?
N1 C9 1.3836(16) . ?
N1 C2 1.4487(17) . ?
N2 C1 1.3634(16) . ?
N2 C10 1.3862(17) . ?
N2 C13 1.4492(17) . ?
C10 C9 1.341(2) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C11 C31 1.463(2) . ?
C11 C34 1.4652(19) . ?
C11 C39 1.520(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.402(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.406(2) . ?
C34 C33 1.375(2) . ?
C34 C38 1.499(2) . ?
C31 C32 1.381(2) . ?
C31 C36 1.503(2) . ?
C33 C32 1.433(2) . ?
C33 C40 1.505(2) . ?
C32 C37 1.502(2) . ?
C18 C17 1.393(2) . ?
C18 C22 1.514(2) . ?
C7 C6 1.392(2) . ?
C7 C28 1.523(2) . ?
C14 C15 1.403(2) . ?
C14 C19 1.518(2) . ?
C3 C4 1.403(2) . ?
C3 C25 1.515(3) . ?
C28 C29 1.530(2) . ?
C28 C30 1.533(2) . ?
C28 H28 0.9800 . ?
C22 C24 1.529(2) . ?
C22 C23 1.532(2) . ?
C22 H22 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C17 C16 1.376(3) . ?
C17 H17 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C19 C21 1.513(2) . ?
C19 C20 1.514(3) . ?
C19 H19 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C25 C26 1.530(2) . ?
C25 C27 1.532(2) . ?
C25 H25 0.9800 . ?
C6 C5 1.381(3) . ?
C6 H6 0.9300 . ?
C16 C15 1.374(3) . ?
C16 H16 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C11 Al1 C1 120.01(6) . . ?
C11 Al1 H2 116.1(5) . . ?
C1 Al1 H2 93.3(5) . . ?
C11 Al1 H1 113.4(7) . . ?
C1 Al1 H1 100.8(7) . . ?
H2 Al1 H1 110.7(9) . . ?
C1 N1 C9 111.68(11) . . ?
C1 N1 C2 126.36(11) . . ?
C9 N1 C2 121.94(11) . . ?
C1 N2 C10 111.49(11) . . ?
C1 N2 C13 127.23(11) . . ?
C10 N2 C13 121.20(11) . . ?
N1 C1 N2 103.43(11) . . ?
N1 C1 Al1 130.37(9) . . ?
N2 C1 Al1 123.31(9) . . ?
C9 C10 N2 106.63(11) . . ?
C9 C10 H10 126.7 . . ?
N2 C10 H10 126.7 . . ?
C10 C9 N1 106.76(12) . . ?
C10 C9 H9 126.6 . . ?
N1 C9 H9 126.6 . . ?
C31 C11 C34 105.01(12) . . ?
C31 C11 C39 120.45(12) . . ?
C34 C11 C39 123.09(13) . . ?
C31 C11 Al1 89.90(9) . . ?
C34 C11 Al1 97.20(8) . . ?
C39 C11 Al1 114.05(9) . . ?
C3 C2 C7 123.40(13) . . ?
C3 C2 N1 118.21(13) . . ?
C7 C2 N1 118.26(12) . . ?
C14 C13 C18 123.41(13) . . ?
C14 C13 N2 118.55(13) . . ?
C18 C13 N2 117.95(12) . . ?
C33 C34 C11 108.35(13) . . ?
C33 C34 C38 126.79(14) . . ?
C11 C34 C38 124.85(14) . . ?
C32 C31 C11 108.56(12) . . ?
C32 C31 C36 128.30(14) . . ?
C11 C31 C36 123.06(13) . . ?
C34 C33 C32 109.22(13) . . ?
C34 C33 C40 126.45(15) . . ?
C32 C33 C40 124.24(15) . . ?
C31 C32 C33 108.50(13) . . ?
C31 C32 C37 127.38(15) . . ?
C33 C32 C37 124.05(14) . . ?
C17 C18 C13 116.84(15) . . ?
C17 C18 C22 121.44(14) . . ?
C13 C18 C22 121.72(13) . . ?
C6 C7 C2 117.15(15) . . ?
C6 C7 C28 120.98(15) . . ?
C2 C7 C28 121.80(12) . . ?
C13 C14 C15 116.51(15) . . ?
C13 C14 C19 123.01(13) . . ?
C15 C14 C19 120.46(14) . . ?
C2 C3 C4 116.41(16) . . ?
C2 C3 C25 122.38(14) . . ?
C4 C3 C25 121.12(15) . . ?
C7 C28 C29 113.56(14) . . ?
C7 C28 C30 110.53(13) . . ?
C29 C28 C30 109.14(13) . . ?
C7 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C18 C22 C24 112.11(13) . . ?
C18 C22 C23 113.84(15) . . ?
C24 C22 C23 109.39(14) . . ?
C18 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C11 C39 H39A 109.5 . . ?
C11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 C18 121.36(16) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C19 C20 110.15(17) . . ?
C21 C19 C14 112.58(14) . . ?
C20 C19 C14 111.16(15) . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C14 C19 H19 107.6 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C25 C26 110.48(16) . . ?
C3 C25 C27 112.27(16) . . ?
C26 C25 C27 110.36(14) . . ?
C3 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C5 C6 C7 120.95(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C15 C16 C17 120.31(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C15 C14 121.57(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C4 C3 121.51(16) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.58(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C9 N1 C1 N2 0.90(14) . . . . ?
C2 N1 C1 N2 -177.83(12) . . . . ?
C9 N1 C1 Al1 -159.84(10) . . . . ?
C2 N1 C1 Al1 21.42(19) . . . . ?
C10 N2 C1 N1 -0.80(14) . . . . ?
C13 N2 C1 N1 176.06(12) . . . . ?
C10 N2 C1 Al1 161.71(9) . . . . ?
C13 N2 C1 Al1 -21.44(18) . . . . ?
C1 N2 C10 C9 0.41(15) . . . . ?
C13 N2 C10 C9 -176.66(12) . . . . ?
N2 C10 C9 N1 0.17(15) . . . . ?
C1 N1 C9 C10 -0.69(15) . . . . ?
C2 N1 C9 C10 178.11(12) . . . . ?
C1 N1 C2 C3 -91.36(16) . . . . ?
C9 N1 C2 C3 90.03(16) . . . . ?
C1 N1 C2 C7 92.79(16) . . . . ?
C9 N1 C2 C7 -85.83(16) . . . . ?
C1 N2 C13 C14 105.75(16) . . . . ?
C10 N2 C13 C14 -77.68(16) . . . . ?
C1 N2 C13 C18 -77.73(17) . . . . ?
C10 N2 C13 C18 98.85(15) . . . . ?
C31 C11 C34 C33 5.71(15) . . . . ?
C39 C11 C34 C33 148.94(13) . . . . ?
Al1 C11 C34 C33 -86.12(11) . . . . ?
C31 C11 C34 C38 -173.60(13) . . . . ?
C39 C11 C34 C38 -30.4(2) . . . . ?
Al1 C11 C34 C38 94.56(14) . . . . ?
C34 C11 C31 C32 -5.91(15) . . . . ?
C39 C11 C31 C32 -150.33(13) . . . . ?
Al1 C11 C31 C32 91.53(11) . . . . ?
C34 C11 C31 C36 171.08(13) . . . . ?
C39 C11 C31 C36 26.7(2) . . . . ?
Al1 C11 C31 C36 -91.49(13) . . . . ?
C11 C34 C33 C32 -3.49(15) . . . . ?
C38 C34 C33 C32 175.80(13) . . . . ?
C11 C34 C33 C40 173.07(13) . . . . ?
C38 C34 C33 C40 -7.6(2) . . . . ?
C11 C31 C32 C33 3.97(16) . . . . ?
C36 C31 C32 C33 -172.81(14) . . . . ?
C11 C31 C32 C37 -173.19(14) . . . . ?
C36 C31 C32 C37 10.0(2) . . . . ?
C34 C33 C32 C31 -0.29(16) . . . . ?
C40 C33 C32 C31 -176.95(13) . . . . ?
C34 C33 C32 C37 176.98(13) . . . . ?
C40 C33 C32 C37 0.3(2) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
N2 C13 C18 C17 -175.67(12) . . . . ?
C14 C13 C18 C22 -179.52(13) . . . . ?
N2 C13 C18 C22 4.14(19) . . . . ?
C3 C2 C7 C6 1.5(2) . . . . ?
N1 C2 C7 C6 177.08(13) . . . . ?
C3 C2 C7 C28 -175.44(13) . . . . ?
N1 C2 C7 C28 0.2(2) . . . . ?
C18 C13 C14 C15 0.0(2) . . . . ?
N2 C13 C14 C15 176.36(13) . . . . ?
C18 C13 C14 C19 178.33(14) . . . . ?
N2 C13 C14 C19 -5.4(2) . . . . ?
C7 C2 C3 C4 -0.6(2) . . . . ?
N1 C2 C3 C4 -176.27(13) . . . . ?
C7 C2 C3 C25 175.98(14) . . . . ?
N1 C2 C3 C25 0.3(2) . . . . ?
C6 C7 C28 C29 36.5(2) . . . . ?
C2 C7 C28 C29 -146.69(14) . . . . ?
C6 C7 C28 C30 -86.51(17) . . . . ?
C2 C7 C28 C30 90.26(17) . . . . ?
C17 C18 C22 C24 101.77(17) . . . . ?
C13 C18 C22 C24 -78.03(17) . . . . ?
C17 C18 C22 C23 -23.1(2) . . . . ?
C13 C18 C22 C23 157.14(14) . . . . ?
C13 C18 C17 C16 -0.8(2) . . . . ?
C22 C18 C17 C16 179.40(15) . . . . ?
C13 C14 C19 C21 132.75(17) . . . . ?
C15 C14 C19 C21 -49.0(2) . . . . ?
C13 C14 C19 C20 -103.1(2) . . . . ?
C15 C14 C19 C20 75.1(2) . . . . ?
C2 C3 C25 C26 -98.59(18) . . . . ?
C4 C3 C25 C26 77.87(19) . . . . ?
C2 C3 C25 C27 137.76(16) . . . . ?
C4 C3 C25 C27 -45.8(2) . . . . ?
C2 C7 C6 C5 -1.3(2) . . . . ?
C28 C7 C6 C5 175.61(15) . . . . ?
C18 C17 C16 C15 0.2(3) . . . . ?
C17 C16 C15 C14 0.6(3) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C19 C14 C15 C16 -179.00(16) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C25 C3 C4 C5 -177.01(15) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C6 C5 C4 0.4(3) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.042





####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 2248242'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H60 Al N3'
_chemical_formula_sum            'C37 H60 Al N3'
_chemical_formula_weight         573.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.06950(10)
_cell_length_b                   14.4129(2)
_cell_length_c                   22.1211(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.8790(10)
_cell_angle_gamma                90
_cell_volume                     3495.96(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    16326
_cell_measurement_theta_min      3.6830
_cell_measurement_theta_max      76.0900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36590
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.671
_diffrn_reflns_theta_max         77.469
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7295
_reflns_number_gt                6426
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+1.1321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7295
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.71823(3) 0.69741(3) 0.57992(2) 0.02027(11) Uani 1 1 d . . . . .
H1 H 0.8021(16) 0.6130(12) 0.5705(8) 0.031(4) Uiso 1 1 d . . . . .
N8 N 0.74802(10) 0.72761(7) 0.45255(5) 0.0210(2) Uani 1 1 d . . . . .
N23 N 0.48629(10) 0.67812(8) 0.64510(5) 0.0229(2) Uani 1 1 d . . . . .
N26 N 0.61233(10) 0.56838(8) 0.67018(5) 0.0241(2) Uani 1 1 d . . . . .
C27 C 0.59519(12) 0.64444(9) 0.63390(6) 0.0225(3) Uani 1 1 d . . . . .
C36 C 0.71390(12) 0.85032(10) 0.66104(6) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.84716(12) 0.78925(9) 0.44722(6) 0.0216(3) Uani 1 1 d . . . . .
C35 C 0.81250(12) 0.79590(9) 0.63997(6) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.65477(11) 0.74950(9) 0.49490(6) 0.0205(2) Uani 1 1 d . . . . .
H12 H 0.651358 0.818544 0.498791 0.025 Uiso 1 1 calc R U . . .
C25 C 0.51709(13) 0.55565(10) 0.70415(6) 0.0269(3) Uani 1 1 d . . . . .
C34 C 0.85510(12) 0.73407(10) 0.69154(6) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.96810(12) 0.75434(9) 0.45834(6) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.70426(13) 0.92699(10) 0.41162(6) 0.0274(3) Uani 1 1 d . . . . .
H17 H 0.641750 0.877146 0.412697 0.033 Uiso 1 1 calc R U . . .
C3 C 0.82961(13) 0.88369(9) 0.42989(6) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.52847(12) 0.71703(10) 0.45937(6) 0.0242(3) Uani 1 1 d . . . . .
C28 C 0.42926(12) 0.76218(10) 0.61857(6) 0.0265(3) Uani 1 1 d . . . . .
H28A H 0.482667 0.791294 0.592208 0.040 Uiso 1 1 calc R U . . .
H28B H 0.415660 0.805286 0.651230 0.040 Uiso 1 1 calc R U . . .
H28C H 0.350952 0.746670 0.594386 0.040 Uiso 1 1 calc R U . . .
C20 C 0.99805(12) 0.65397(9) 0.47547(6) 0.0262(3) Uani 1 1 d . . . . .
H20 H 0.920829 0.622141 0.482358 0.031 Uiso 1 1 calc R U . . .
C24 C 0.43638(13) 0.62475(10) 0.68774(6) 0.0269(3) Uani 1 1 d . . . . .
C32 C 0.69123(13) 0.81601(10) 0.71637(6) 0.0273(3) Uani 1 1 d . . . . .
C33 C 0.77867(13) 0.74372(11) 0.73520(6) 0.0295(3) Uani 1 1 d . . . . .
C9 C 0.69273(12) 0.67180(9) 0.39942(6) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.55732(12) 0.69700(10) 0.39424(6) 0.0268(3) Uani 1 1 d . . . . .
H10A H 0.506571 0.644964 0.375898 0.032 Uiso 1 1 calc R U . . .
H10B H 0.539863 0.752429 0.368075 0.032 Uiso 1 1 calc R U . . .
C39 C 0.90529(13) 0.84495(10) 0.60595(6) 0.0268(3) Uani 1 1 d . . . . .
H39A H 0.959680 0.798885 0.591387 0.040 Uiso 1 1 calc R U . . .
H39B H 0.953324 0.888481 0.633566 0.040 Uiso 1 1 calc R U . . .
H39C H 0.862390 0.878965 0.571083 0.040 Uiso 1 1 calc R U . . .
C16 C 0.47686(13) 0.62902(10) 0.48562(6) 0.0299(3) Uani 1 1 d . . . . .
H16A H 0.539845 0.580800 0.490730 0.045 Uiso 1 1 calc R U . . .
H16B H 0.406511 0.606910 0.457579 0.045 Uiso 1 1 calc R U . . .
H16C H 0.451320 0.643263 0.525301 0.045 Uiso 1 1 calc R U . . .
C29 C 0.71907(13) 0.50778(10) 0.67601(7) 0.0305(3) Uani 1 1 d . . . . .
H29A H 0.769307 0.523124 0.644204 0.046 Uiso 1 1 calc R U . . .
H29B H 0.692535 0.442984 0.671481 0.046 Uiso 1 1 calc R U . . .
H29C H 0.766978 0.516571 0.716253 0.046 Uiso 1 1 calc R U . . .
C14 C 0.43136(13) 0.79338(11) 0.45680(6) 0.0302(3) Uani 1 1 d . . . . .
H14A H 0.417084 0.809097 0.498333 0.045 Uiso 1 1 calc R U . . .
H14B H 0.355247 0.771236 0.433381 0.045 Uiso 1 1 calc R U . . .
H14C H 0.459715 0.848586 0.437030 0.045 Uiso 1 1 calc R U . . .
C6 C 1.06555(13) 0.81362(10) 0.45283(7) 0.0321(3) Uani 1 1 d . . . . .
H6 H 1.146247 0.789671 0.459256 0.038 Uiso 1 1 calc R U . . .
C40 C 0.65652(13) 0.93331(10) 0.62771(7) 0.0296(3) Uani 1 1 d . . . . .
H40A H 0.718384 0.981530 0.626017 0.044 Uiso 1 1 calc R U . . .
H40B H 0.591322 0.957291 0.649200 0.044 Uiso 1 1 calc R U . . .
H40C H 0.622364 0.915334 0.586140 0.044 Uiso 1 1 calc R U . . .
C4 C 0.93043(14) 0.94052(10) 0.42736(7) 0.0348(3) Uani 1 1 d . . . . .
H4 H 0.918156 1.004411 0.417905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.74250(14) 0.69713(11) 0.34022(6) 0.0315(3) Uani 1 1 d . . . . .
H13A H 0.724605 0.762416 0.330366 0.047 Uiso 1 1 calc R U . . .
H13B H 0.703799 0.657840 0.306919 0.047 Uiso 1 1 calc R U . . .
H13C H 0.830931 0.687320 0.345534 0.047 Uiso 1 1 calc R U . . .
C19 C 0.67759(14) 1.00349(10) 0.45600(7) 0.0319(3) Uani 1 1 d . . . . .
H19A H 0.687745 0.978741 0.497652 0.048 Uiso 1 1 calc R U . . .
H19B H 0.593670 1.025468 0.445022 0.048 Uiso 1 1 calc R U . . .
H19C H 0.734280 1.055190 0.453721 0.048 Uiso 1 1 calc R U . . .
C5 C 1.04777(14) 0.90628(11) 0.43826(8) 0.0384(4) Uani 1 1 d . . . . .
H5 H 1.115492 0.945904 0.435772 0.046 Uiso 1 1 calc R U . . .
C22 C 1.08913(14) 0.64551(11) 0.53388(7) 0.0355(3) Uani 1 1 d . . . . .
H22A H 1.167694 0.671847 0.526962 0.053 Uiso 1 1 calc R U . . .
H22B H 1.099880 0.579944 0.545075 0.053 Uiso 1 1 calc R U . . .
H22C H 1.058109 0.679310 0.566978 0.053 Uiso 1 1 calc R U . . .
C37 C 0.59126(14) 0.84283(12) 0.75268(7) 0.0345(3) Uani 1 1 d . . . . .
H37A H 0.549765 0.898462 0.734808 0.052 Uiso 1 1 calc R U . . .
H37B H 0.626386 0.855648 0.794956 0.052 Uiso 1 1 calc R U . . .
H37C H 0.532495 0.791842 0.751917 0.052 Uiso 1 1 calc R U . . .
C21 C 1.05106(14) 0.60269(11) 0.42419(7) 0.0334(3) Uani 1 1 d . . . . .
H21A H 0.992919 0.605539 0.386610 0.050 Uiso 1 1 calc R U . . .
H21B H 1.066244 0.537720 0.435913 0.050 Uiso 1 1 calc R U . . .
H21C H 1.127847 0.632101 0.417339 0.050 Uiso 1 1 calc R U . . .
C15 C 0.71375(14) 0.56750(10) 0.41155(7) 0.0318(3) Uani 1 1 d . . . . .
H15A H 0.797615 0.551384 0.406163 0.048 Uiso 1 1 calc R U . . .
H15B H 0.656672 0.531643 0.382804 0.048 Uiso 1 1 calc R U . . .
H15C H 0.700329 0.553053 0.453406 0.048 Uiso 1 1 calc R U . . .
C41 C 0.96737(14) 0.67499(12) 0.69505(7) 0.0363(3) Uani 1 1 d . . . . .
H41A H 0.960013 0.632743 0.660029 0.055 Uiso 1 1 calc R U . . .
H41B H 0.976456 0.638854 0.732930 0.055 Uiso 1 1 calc R U . . .
H41C H 1.039001 0.714779 0.694496 0.055 Uiso 1 1 calc R U . . .
C30 C 0.51626(15) 0.47939(11) 0.74993(7) 0.0359(3) Uani 1 1 d . . . . .
H30A H 0.518866 0.419278 0.729451 0.054 Uiso 1 1 calc R U . . .
H30B H 0.441759 0.483469 0.769147 0.054 Uiso 1 1 calc R U . . .
H30C H 0.587626 0.485461 0.781206 0.054 Uiso 1 1 calc R U . . .
C38 C 0.77845(16) 0.68942(13) 0.79310(7) 0.0391(4) Uani 1 1 d . . . . .
H38A H 0.703800 0.652218 0.790408 0.059 Uiso 1 1 calc R U . . .
H38B H 0.781791 0.732257 0.827690 0.059 Uiso 1 1 calc R U . . .
H38C H 0.849631 0.648323 0.798992 0.059 Uiso 1 1 calc R U . . .
C18 C 0.69024(17) 0.96651(12) 0.34645(7) 0.0410(4) Uani 1 1 d . . . . .
H18A H 0.748667 1.017165 0.344565 0.062 Uiso 1 1 calc R U . . .
H18B H 0.607119 0.990113 0.335380 0.062 Uiso 1 1 calc R U . . .
H18C H 0.705991 0.917444 0.317873 0.062 Uiso 1 1 calc R U . . .
C31 C 0.31465(15) 0.64500(13) 0.70579(8) 0.0388(4) Uani 1 1 d . . . . .
H31A H 0.316453 0.705803 0.725725 0.058 Uiso 1 1 calc R U . . .
H31B H 0.294016 0.597159 0.734148 0.058 Uiso 1 1 calc R U . . .
H31C H 0.253202 0.645397 0.669408 0.058 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 C12 2.0572(13) . ?
Al1 C27 2.0760(13) . ?
Al1 C35 2.1187(14) . ?
Al1 H1 1.562(18) . ?
N8 C2 1.4293(16) . ?
N8 C9 1.4851(16) . ?
N8 C12 1.5192(15) . ?
N23 C27 1.3534(17) . ?
N23 C24 1.3892(17) . ?
N23 C28 1.4523(18) . ?
N26 C27 1.3564(17) . ?
N26 C25 1.3882(17) . ?
N26 C29 1.4607(18) . ?
C36 C32 1.3747(19) . ?
C36 C35 1.4707(18) . ?
C36 C40 1.500(2) . ?
C2 C7 1.4198(18) . ?
C2 C3 1.4202(18) . ?
C35 C34 1.4732(19) . ?
C35 C39 1.5273(18) . ?
C12 C11 1.5780(18) . ?
C12 H12 1.0000 . ?
C25 C24 1.354(2) . ?
C25 C30 1.4955(19) . ?
C34 C33 1.376(2) . ?
C34 C41 1.500(2) . ?
C7 C6 1.3944(19) . ?
C7 C20 1.5205(18) . ?
C17 C3 1.5246(19) . ?
C17 C19 1.5316(19) . ?
C17 C18 1.538(2) . ?
C17 H17 1.0000 . ?
C3 C4 1.392(2) . ?
C11 C14 1.5339(19) . ?
C11 C16 1.5375(19) . ?
C11 C10 1.5449(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 C22 1.531(2) . ?
C20 C21 1.5363(19) . ?
C20 H20 1.0000 . ?
C24 C31 1.486(2) . ?
C32 C33 1.444(2) . ?
C32 C37 1.504(2) . ?
C33 C38 1.501(2) . ?
C9 C10 1.5313(19) . ?
C9 C13 1.5328(19) . ?
C9 C15 1.5392(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 C5 1.382(2) . ?
C6 H6 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C12 Al1 C27 119.43(5) . . ?
C12 Al1 C35 113.94(5) . . ?
C27 Al1 C35 101.03(5) . . ?
C12 Al1 H1 107.3(6) . . ?
C27 Al1 H1 103.9(6) . . ?
C35 Al1 H1 110.8(6) . . ?
C2 N8 C9 120.61(10) . . ?
C2 N8 C12 121.07(10) . . ?
C9 N8 C12 111.06(10) . . ?
C27 N23 C24 111.89(11) . . ?
C27 N23 C28 125.03(11) . . ?
C24 N23 C28 123.02(11) . . ?
C27 N26 C25 111.84(11) . . ?
C27 N26 C29 125.55(11) . . ?
C25 N26 C29 122.56(11) . . ?
N23 C27 N26 103.74(11) . . ?
N23 C27 Al1 130.12(10) . . ?
N26 C27 Al1 126.01(10) . . ?
C32 C36 C35 108.92(12) . . ?
C32 C36 C40 127.43(13) . . ?
C35 C36 C40 123.52(12) . . ?
C7 C2 C3 118.51(12) . . ?
C7 C2 N8 118.81(11) . . ?
C3 C2 N8 122.67(12) . . ?
C36 C35 C34 104.47(11) . . ?
C36 C35 C39 119.18(12) . . ?
C34 C35 C39 119.74(12) . . ?
C36 C35 Al1 103.47(9) . . ?
C34 C35 Al1 99.09(9) . . ?
C39 C35 Al1 107.94(9) . . ?
N8 C12 C11 105.18(9) . . ?
N8 C12 Al1 108.19(8) . . ?
C11 C12 Al1 121.02(9) . . ?
N8 C12 H12 107.3 . . ?
C11 C12 H12 107.3 . . ?
Al1 C12 H12 107.3 . . ?
C24 C25 N26 106.25(12) . . ?
C24 C25 C30 131.08(13) . . ?
N26 C25 C30 122.64(13) . . ?
C33 C34 C35 108.68(12) . . ?
C33 C34 C41 127.30(13) . . ?
C35 C34 C41 123.96(12) . . ?
C6 C7 C2 119.35(12) . . ?
C6 C7 C20 117.38(12) . . ?
C2 C7 C20 123.27(12) . . ?
C3 C17 C19 111.91(12) . . ?
C3 C17 C18 111.79(11) . . ?
C19 C17 C18 109.31(12) . . ?
C3 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C4 C3 C2 119.61(13) . . ?
C4 C3 C17 117.02(12) . . ?
C2 C3 C17 123.35(12) . . ?
C14 C11 C16 108.12(11) . . ?
C14 C11 C10 109.45(11) . . ?
C16 C11 C10 109.45(11) . . ?
C14 C11 C12 111.98(11) . . ?
C16 C11 C12 113.97(11) . . ?
C10 C11 C12 103.75(10) . . ?
N23 C28 H28A 109.5 . . ?
N23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C20 C22 112.46(12) . . ?
C7 C20 C21 111.46(11) . . ?
C22 C20 C21 108.11(12) . . ?
C7 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C25 C24 N23 106.26(12) . . ?
C25 C24 C31 131.45(13) . . ?
N23 C24 C31 122.24(13) . . ?
C36 C32 C33 108.64(12) . . ?
C36 C32 C37 128.34(14) . . ?
C33 C32 C37 122.98(13) . . ?
C34 C33 C32 108.83(12) . . ?
C34 C33 C38 128.27(15) . . ?
C32 C33 C38 122.89(14) . . ?
N8 C9 C10 102.93(10) . . ?
N8 C9 C13 112.93(11) . . ?
C10 C9 C13 110.03(11) . . ?
N8 C9 C15 110.79(11) . . ?
C10 C9 C15 111.57(12) . . ?
C13 C9 C15 108.55(11) . . ?
C9 C10 C11 107.45(11) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N26 C29 H29A 109.5 . . ?
N26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 C7 121.70(14) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C4 C3 121.57(14) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C5 C6 119.15(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C24 N23 C27 N26 0.35(15) . . . . ?
C28 N23 C27 N26 177.58(12) . . . . ?
C24 N23 C27 Al1 -175.51(10) . . . . ?
C28 N23 C27 Al1 1.72(19) . . . . ?
C25 N26 C27 N23 -1.01(14) . . . . ?
C29 N26 C27 N23 -178.57(12) . . . . ?
C25 N26 C27 Al1 175.08(9) . . . . ?
C29 N26 C27 Al1 -2.48(19) . . . . ?
C9 N8 C2 C7 -88.20(15) . . . . ?
C12 N8 C2 C7 124.26(12) . . . . ?
C9 N8 C2 C3 90.34(15) . . . . ?
C12 N8 C2 C3 -57.21(17) . . . . ?
C32 C36 C35 C34 -6.57(15) . . . . ?
C40 C36 C35 C34 169.65(12) . . . . ?
C32 C36 C35 C39 -143.53(13) . . . . ?
C40 C36 C35 C39 32.69(19) . . . . ?
C32 C36 C35 Al1 96.70(11) . . . . ?
C40 C36 C35 Al1 -87.07(13) . . . . ?
C2 N8 C12 C11 141.39(11) . . . . ?
C9 N8 C12 C11 -8.95(13) . . . . ?
C2 N8 C12 Al1 -87.98(12) . . . . ?
C9 N8 C12 Al1 121.68(9) . . . . ?
C27 N26 C25 C24 1.30(15) . . . . ?
C29 N26 C25 C24 178.94(12) . . . . ?
C27 N26 C25 C30 -177.08(13) . . . . ?
C29 N26 C25 C30 0.6(2) . . . . ?
C36 C35 C34 C33 6.70(15) . . . . ?
C39 C35 C34 C33 143.37(13) . . . . ?
Al1 C35 C34 C33 -99.85(11) . . . . ?
C36 C35 C34 C41 -170.65(13) . . . . ?
C39 C35 C34 C41 -34.0(2) . . . . ?
Al1 C35 C34 C41 82.80(14) . . . . ?
C3 C2 C7 C6 0.91(19) . . . . ?
N8 C2 C7 C6 179.51(12) . . . . ?
C3 C2 C7 C20 -178.32(12) . . . . ?
N8 C2 C7 C20 0.28(19) . . . . ?
C7 C2 C3 C4 -3.35(19) . . . . ?
N8 C2 C3 C4 178.11(12) . . . . ?
C7 C2 C3 C17 174.72(12) . . . . ?
N8 C2 C3 C17 -3.8(2) . . . . ?
C19 C17 C3 C4 -65.62(16) . . . . ?
C18 C17 C3 C4 57.39(18) . . . . ?
C19 C17 C3 C2 116.27(14) . . . . ?
C18 C17 C3 C2 -120.73(15) . . . . ?
N8 C12 C11 C14 -128.74(11) . . . . ?
Al1 C12 C11 C14 108.53(11) . . . . ?
N8 C12 C11 C16 108.13(12) . . . . ?
Al1 C12 C11 C16 -14.60(15) . . . . ?
N8 C12 C11 C10 -10.82(13) . . . . ?
Al1 C12 C11 C10 -133.54(10) . . . . ?
C6 C7 C20 C22 54.11(17) . . . . ?
C2 C7 C20 C22 -126.64(14) . . . . ?
C6 C7 C20 C21 -67.49(17) . . . . ?
C2 C7 C20 C21 111.76(14) . . . . ?
N26 C25 C24 N23 -1.00(15) . . . . ?
C30 C25 C24 N23 177.19(14) . . . . ?
N26 C25 C24 C31 176.43(15) . . . . ?
C30 C25 C24 C31 -5.4(3) . . . . ?
C27 N23 C24 C25 0.42(16) . . . . ?
C28 N23 C24 C25 -176.87(12) . . . . ?
C27 N23 C24 C31 -177.30(13) . . . . ?
C28 N23 C24 C31 5.4(2) . . . . ?
C35 C36 C32 C33 4.11(15) . . . . ?
C40 C36 C32 C33 -171.93(13) . . . . ?
C35 C36 C32 C37 -173.58(13) . . . . ?
C40 C36 C32 C37 10.4(2) . . . . ?
C35 C34 C33 C32 -4.47(16) . . . . ?
C41 C34 C33 C32 172.78(14) . . . . ?
C35 C34 C33 C38 174.15(14) . . . . ?
C41 C34 C33 C38 -8.6(3) . . . . ?
C36 C32 C33 C34 0.24(16) . . . . ?
C37 C32 C33 C34 178.08(13) . . . . ?
C36 C32 C33 C38 -178.48(13) . . . . ?
C37 C32 C33 C38 -0.6(2) . . . . ?
C2 N8 C9 C10 -125.51(12) . . . . ?
C12 N8 C9 C10 24.98(13) . . . . ?
C2 N8 C9 C13 -6.91(17) . . . . ?
C12 N8 C9 C13 143.58(11) . . . . ?
C2 N8 C9 C15 115.10(13) . . . . ?
C12 N8 C9 C15 -94.41(12) . . . . ?
N8 C9 C10 C11 -31.73(14) . . . . ?
C13 C9 C10 C11 -152.34(12) . . . . ?
C15 C9 C10 C11 87.12(13) . . . . ?
C14 C11 C10 C9 146.13(12) . . . . ?
C16 C11 C10 C9 -95.54(13) . . . . ?
C12 C11 C10 C9 26.46(14) . . . . ?
C2 C7 C6 C5 1.6(2) . . . . ?
C20 C7 C6 C5 -179.10(14) . . . . ?
C2 C3 C4 C5 3.4(2) . . . . ?
C17 C3 C4 C5 -174.79(14) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C7 C6 C5 C4 -1.7(3) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046




